For BMRB entry 19586: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.378 120.378 119.704 0.674 RESID 2 (D): HA 4.585 4.585 4.712 -0.127 RESID 2 (D): CA 51.960 51.960 54.485 -2.525 RESID 2 (D): H 8.506 8.506 8.432 0.074 RESID 3 (Q): N 119.707 119.707 118.254 1.453 RESID 3 (Q): HA 4.212 4.212 4.460 -0.248 RESID 3 (Q): CA 52.735 52.735 55.496 -2.761 RESID 3 (Q): CB 31.074 31.074 30.522 0.552 RESID 3 (Q): H 8.208 8.208 8.054 0.154 RESID 4 (L): N 123.069 123.069 120.743 2.326 RESID 4 (L): HA 4.140 4.140 4.593 -0.453 RESID 4 (L): CA 51.658 51.658 55.265 -3.607 RESID 4 (L): CB 39.624 39.624 42.664 -3.040 RESID 4 (L): H 8.181 8.181 8.565 -0.384 RESID 5 (T): N 112.909 112.909 111.802 1.107 RESID 5 (T): HA 4.322 4.322 4.643 -0.321 RESID 5 (T): CA 57.687 57.687 60.620 -2.933 RESID 5 (T): CB 68.580 68.580 71.213 -2.632 RESID 5 (T): H 8.607 8.607 7.505 1.102 RESID 6 (E): N 120.224 120.224 125.775 -5.551 RESID 6 (E): HA 3.825 3.825 3.959 -0.134 RESID 6 (E): CA 57.247 57.247 58.812 -1.565 RESID 6 (E): CB 29.136 29.136 29.107 0.029 RESID 6 (E): H 8.877 8.877 9.059 -0.181 RESID 7 (E): N 119.350 119.350 118.621 0.729 RESID 7 (E): HA 3.917 3.917 4.125 -0.208 RESID 7 (E): CA 57.198 57.198 58.611 -1.413 RESID 7 (E): CB 26.274 26.274 29.352 -3.078 RESID 7 (E): H 8.524 8.524 8.503 0.021 RESID 8 (Q): N 119.917 119.917 115.637 4.280 RESID 8 (Q): HA 3.903 3.903 4.271 -0.368 RESID 8 (Q): CA 55.976 55.976 57.541 -1.565 RESID 8 (Q): CB 26.400 26.400 29.106 -2.706 RESID 8 (Q): H 7.603 7.603 7.824 -0.221 RESID 9 (I): N 119.503 119.503 117.187 2.316 RESID 9 (I): HA 3.639 3.639 4.165 -0.526 RESID 9 (I): CA 63.796 63.796 61.923 1.873 RESID 9 (I): CB 35.178 35.178 39.283 -4.105 RESID 9 (I): H 8.260 8.260 7.394 0.866 RESID 10 (A): N 121.044 121.044 123.179 -2.135 RESID 10 (A): HA 3.961 3.961 4.289 -0.328 RESID 10 (A): CA 52.702 52.702 54.989 -2.287 RESID 10 (A): CB 15.114 15.114 18.661 -3.547 RESID 10 (A): H 7.840 7.840 7.978 -0.138 RESID 11 (E): N 119.113 119.113 118.614 0.499 RESID 11 (E): HA 3.908 3.908 4.403 -0.495 RESID 11 (E): CA 56.563 56.563 57.940 -1.377 RESID 11 (E): CB 26.400 26.400 29.635 -3.235 RESID 11 (E): H 7.635 7.635 8.267 -0.632 RESID 12 (F): N 119.574 119.574 120.098 -0.524 RESID 12 (F): HA 4.786 4.786 4.317 0.469 RESID 12 (F): CA 56.954 56.954 61.716 -4.762 RESID 12 (F): CB 35.064 35.064 39.436 -4.372 RESID 12 (F): H 8.441 8.441 7.973 0.468 RESID 13 (K): N 123.454 123.454 118.427 5.027 RESID 13 (K): HA 3.903 3.903 4.331 -0.428 RESID 13 (K): CA 57.296 57.296 57.840 -0.544 RESID 13 (K): CB 29.592 29.592 32.092 -2.500 RESID 13 (K): H 9.103 9.103 8.081 1.022 RESID 14 (E): N 119.525 119.525 116.696 2.829 RESID 14 (E): HA 3.911 3.911 4.337 -0.426 RESID 14 (E): CA 56.465 56.465 57.802 -1.337 RESID 14 (E): CB 26.502 26.502 30.112 -3.610 RESID 14 (E): H 7.667 7.667 7.969 -0.302 RESID 15 (A): N 121.983 121.983 122.415 -0.432 RESID 15 (A): HA 3.961 3.961 4.245 -0.284 RESID 15 (A): CA 52.751 52.751 54.352 -1.601 RESID 15 (A): CB 15.228 15.228 18.663 -3.435 RESID 15 (A): H 7.816 7.816 7.348 0.468 RESID 16 (F): N 118.874 118.874 118.650 0.224 RESID 16 (F): HA 3.095 3.095 3.990 -0.895 RESID 16 (F): CA 59.544 59.544 60.713 -1.169 RESID 16 (F): CB 36.774 36.774 39.165 -2.391 RESID 16 (F): H 8.764 8.764 7.983 0.781 RESID 17 (S): N 111.578 111.578 112.430 -0.852 RESID 17 (S): HA 3.979 3.979 4.257 -0.278 RESID 17 (S): CA 58.567 58.567 59.925 -1.358 RESID 17 (S): CB 60.600 60.600 62.879 -2.279 RESID 17 (S): H 7.825 7.825 8.392 -0.567 RESID 18 (L): N 121.167 121.167 120.050 1.117 RESID 18 (L): HA 3.947 3.947 3.999 -0.052 RESID 18 (L): CA 54.608 54.608 57.051 -2.443 RESID 18 (L): CB 39.638 39.638 42.156 -2.518 RESID 18 (L): H 7.240 7.240 7.332 -0.092 RESID 19 (F): N 114.405 114.405 115.098 -0.693 RESID 19 (F): HA 3.911 3.911 4.422 -0.511 RESID 19 (F): CA 57.247 57.247 59.064 -1.817 RESID 19 (F): CB 33.810 33.810 39.991 -6.181 RESID 19 (F): H 7.090 7.090 7.285 -0.195 RESID 20 (D): N 115.823 115.823 120.083 -4.260 RESID 20 (D): HA 4.476 4.476 4.437 0.039 RESID 20 (D): CA 49.476 49.476 54.942 -5.466 RESID 20 (D): CB 36.782 36.782 39.238 -2.456 RESID 20 (D): H 7.662 7.662 7.682 -0.020 RESID 21 (K): N 124.906 124.906 123.413 1.493 RESID 21 (K): HA 3.786 3.786 4.107 -0.321 RESID 21 (K): CA 56.025 56.025 58.151 -2.126 RESID 21 (K): CB 29.700 29.700 32.388 -2.688 RESID 21 (K): H 7.539 7.539 8.073 -0.534 RESID 22 (D): N 113.550 113.550 118.068 -4.518 RESID 22 (D): HA 4.431 4.431 4.655 -0.224 RESID 22 (D): CA 49.965 49.965 55.025 -5.060 RESID 22 (D): CB 36.774 36.774 41.260 -4.486 RESID 22 (D): H 7.965 7.965 8.103 -0.138 RESID 23 (G): N 109.354 109.354 108.164 1.190 RESID 23 (G): CA 44.442 44.442 46.083 -1.641 RESID 23 (G): H 7.606 7.606 8.020 -0.414 RESID 24 (D): N 120.643 120.643 120.947 -0.304 RESID 24 (D): HA 4.355 4.355 4.743 -0.388 RESID 24 (D): CA 51.040 51.040 54.348 -3.308 RESID 24 (D): CB 37.686 37.686 41.162 -3.476 RESID 24 (D): H 8.266 8.266 8.553 -0.287 RESID 25 (G): N 113.205 113.205 107.238 5.967 RESID 25 (G): CA 42.683 42.683 45.303 -2.620 RESID 25 (G): H 10.545 10.545 8.160 2.385 RESID 26 (T): N 112.852 112.852 109.407 3.445 RESID 26 (T): HA 5.170 5.170 5.700 -0.530 RESID 26 (T): CA 56.954 56.954 59.702 -2.748 RESID 26 (T): CB 69.948 69.948 71.937 -1.989 RESID 26 (T): H 8.020 8.020 7.484 0.536 RESID 27 (I): N 127.005 127.005 121.524 5.481 RESID 27 (I): HA 3.827 3.827 4.518 -0.691 RESID 27 (I): CA 57.931 57.931 59.405 -1.474 RESID 27 (I): CB 37.230 37.230 40.796 -3.566 RESID 27 (I): H 9.689 9.689 8.056 1.633 RESID 28 (T): N 116.439 116.439 118.000 -1.561 RESID 28 (T): HA 4.642 4.642 4.386 0.256 RESID 28 (T): CA 56.612 56.612 63.126 -6.513 RESID 28 (T): CB 69.606 69.606 69.438 0.168 RESID 28 (T): H 8.275 8.275 8.316 -0.041 RESID 29 (T): N 113.287 113.287 118.016 -4.729 RESID 29 (T): HA 3.635 3.635 4.095 -0.460 RESID 29 (T): CA 63.845 63.845 64.429 -0.584 RESID 29 (T): CB 65.616 65.616 68.712 -3.096 RESID 29 (T): H 9.054 9.054 8.829 0.225 RESID 30 (K): N 121.230 121.230 119.649 1.581 RESID 30 (K): HA 3.903 3.903 4.157 -0.254 RESID 30 (K): CA 56.465 56.465 58.832 -2.367 RESID 30 (K): CB 29.700 29.700 32.339 -2.639 RESID 30 (K): H 7.578 7.578 8.276 -0.698 RESID 31 (E): N 122.002 122.002 119.589 2.413 RESID 31 (E): HA 3.863 3.863 4.197 -0.334 RESID 31 (E): CA 57.149 57.149 59.253 -2.104 RESID 31 (E): CB 26.058 26.058 29.580 -3.522 RESID 31 (E): H 7.712 7.712 7.600 0.112 RESID 32 (L): N 119.130 119.130 120.009 -0.879 RESID 32 (L): HA 3.925 3.925 4.117 -0.192 RESID 32 (L): CA 55.529 55.529 58.046 -2.517 RESID 32 (L): CB 39.981 39.981 41.579 -1.598 RESID 32 (L): H 8.509 8.509 7.555 0.954 RESID 33 (G): N 103.747 103.747 104.189 -0.442 RESID 33 (G): CA 45.664 45.664 46.705 -1.041 RESID 33 (G): H 8.388 8.388 7.975 0.413 RESID 34 (T): N 117.487 117.487 117.867 -0.380 RESID 34 (T): HA 3.795 3.795 4.211 -0.416 RESID 34 (T): CA 64.285 64.285 64.057 0.228 RESID 34 (T): CB 66.186 66.186 68.286 -2.100 RESID 34 (T): H 7.935 7.935 7.842 0.093 RESID 35 (V): N 120.287 120.287 118.659 1.628 RESID 35 (V): H 7.089 7.089 7.444 -0.355 RESID 36 (M): N 117.816 117.816 117.686 0.130 RESID 36 (M): HA 3.911 3.911 4.258 -0.347 RESID 36 (M): CA 57.101 57.101 58.066 -0.965 RESID 36 (M): CB 29.929 29.929 32.108 -2.179 RESID 36 (M): H 8.318 8.318 7.398 0.920 RESID 37 (R): N 117.706 117.706 118.667 -0.961 RESID 37 (R): HA 4.698 4.698 4.313 0.385 RESID 37 (R): CA 56.172 56.172 58.667 -2.495 RESID 37 (R): CB 27.084 27.084 29.872 -2.788 RESID 37 (R): H 8.233 8.233 8.529 -0.296 RESID 38 (S): N 118.974 118.974 114.450 4.524 RESID 38 (S): HA 4.187 4.187 4.357 -0.170 RESID 38 (S): CA 59.251 59.251 60.599 -1.348 RESID 38 (S): CB 67.782 67.782 63.207 4.575 RESID 38 (S): H 7.874 7.874 7.571 0.303 RESID 39 (L): N 118.835 118.835 120.632 -1.797 RESID 39 (L): HA 4.139 4.139 4.408 -0.269 RESID 39 (L): CA 51.333 51.333 55.028 -3.695 RESID 39 (L): CB 39.638 39.638 42.075 -2.437 RESID 39 (L): H 7.248 7.248 7.724 -0.476 RESID 40 (G): N 104.990 104.990 106.867 -1.877 RESID 40 (G): CA 42.878 42.878 45.380 -2.502 RESID 40 (G): H 7.471 7.471 7.529 -0.058 RESID 41 (Q): N 118.032 118.032 118.478 -0.446 RESID 41 (Q): HA 4.370 4.370 4.565 -0.195 RESID 41 (Q): CA 51.187 51.187 53.933 -2.746 RESID 41 (Q): CB 30.618 30.618 31.053 -0.435 RESID 41 (Q): H 7.860 7.860 7.712 0.148 RESID 42 (N): N 115.671 115.671 117.495 -1.824 RESID 42 (N): HA 5.094 5.094 5.105 -0.011 RESID 42 (N): CA 48.694 48.694 50.730 -2.036 RESID 42 (N): CB 36.554 36.554 39.767 -3.213 RESID 42 (N): H 8.561 8.561 8.347 0.214 RESID 43 (P): HA 4.711 4.711 4.874 -0.163 RESID 44 (T): N 113.509 113.509 119.096 -5.587 RESID 44 (T): HA 4.321 4.321 4.506 -0.185 RESID 44 (T): CA 57.638 57.638 61.067 -3.429 RESID 44 (T): CB 68.466 68.466 68.349 0.117 RESID 44 (T): H 8.882 8.882 8.319 0.563 RESID 45 (E): N 120.506 120.506 127.119 -6.613 RESID 45 (E): HA 3.880 3.880 4.055 -0.175 RESID 45 (E): CA 57.101 57.101 59.706 -2.605 RESID 45 (E): CB 26.274 26.274 29.823 -3.549 RESID 45 (E): H 8.662 8.662 7.985 0.677 RESID 46 (A): N 120.586 120.586 121.625 -1.039 RESID 46 (A): HA 3.925 3.925 4.187 -0.262 RESID 46 (A): CA 52.311 52.311 54.865 -2.554 RESID 46 (A): CB 15.080 15.080 18.229 -3.149 RESID 46 (A): H 8.139 8.139 8.391 -0.252 RESID 47 (E): N 118.171 118.171 117.187 0.984 RESID 47 (E): HA 3.876 3.876 4.364 -0.488 RESID 47 (E): CA 56.270 56.270 58.347 -2.077 RESID 47 (E): CB 26.286 26.286 29.611 -3.325 RESID 47 (E): H 7.597 7.597 8.454 -0.857 RESID 48 (L): N 120.228 120.228 117.913 2.315 RESID 48 (L): HA 3.927 3.927 4.256 -0.329 RESID 48 (L): CA 55.048 55.048 56.422 -1.374 RESID 48 (L): CB 39.981 39.981 41.839 -1.858 RESID 48 (L): H 7.848 7.848 7.554 0.294 RESID 49 (Q): N 117.910 117.910 119.846 -1.936 RESID 49 (Q): HA 3.901 3.901 4.063 -0.162 RESID 49 (Q): CA 55.732 55.732 59.021 -3.289 RESID 49 (Q): CB 27.882 27.882 28.570 -0.688 RESID 49 (Q): H 8.037 8.037 7.772 0.265 RESID 50 (D): N 119.284 119.284 119.447 -0.163 RESID 50 (D): HA 4.157 4.157 4.452 -0.295 RESID 50 (D): CA 54.706 54.706 57.104 -2.398 RESID 50 (D): CB 37.572 37.572 40.468 -2.896 RESID 50 (D): H 8.010 8.010 7.851 0.159 RESID 51 (M): N 119.245 119.245 117.295 1.950 RESID 51 (M): HA 3.923 3.923 4.510 -0.587 RESID 51 (M): CA 56.563 56.563 56.179 0.384 RESID 51 (M): CB 29.478 29.478 33.368 -3.890 RESID 51 (M): H 7.614 7.614 7.361 0.253 RESID 52 (I): N 117.584 117.584 121.172 -3.588 RESID 52 (I): HA 3.328 3.328 3.703 -0.375 RESID 52 (I): CA 61.890 61.890 64.486 -2.596 RESID 52 (I): CB 34.494 34.494 37.211 -2.716 RESID 52 (I): H 7.514 7.514 8.675 -1.161 RESID 53 (N): N 117.126 117.126 118.004 -0.878 RESID 53 (N): HA 4.222 4.222 4.631 -0.409 RESID 53 (N): CA 53.093 53.093 56.338 -3.245 RESID 53 (N): CB 35.292 35.292 38.605 -3.313 RESID 53 (N): H 8.418 8.418 7.723 0.695 RESID 54 (E): N 116.380 116.380 115.431 0.949 RESID 54 (E): HA 3.903 3.903 4.265 -0.362 RESID 54 (E): CA 56.123 56.123 57.654 -1.531 RESID 54 (E): CB 26.400 26.400 29.951 -3.551 RESID 54 (E): H 7.466 7.466 8.536 -1.070 RESID 55 (V): N 108.622 108.622 111.516 -2.894 RESID 55 (V): HA 4.314 4.314 4.230 0.084 RESID 55 (V): CA 58.176 58.176 62.476 -4.300 RESID 55 (V): CB 30.162 30.162 32.915 -2.753 RESID 55 (V): H 7.044 7.044 7.484 -0.440 RESID 56 (D): N 121.430 121.430 121.244 0.186 RESID 56 (D): HA 4.390 4.390 4.659 -0.269 RESID 56 (D): CA 50.991 50.991 52.339 -1.348 RESID 56 (D): CB 36.896 36.896 38.236 -1.340 RESID 56 (D): H 7.561 7.561 8.349 -0.788 RESID 57 (A): N 131.840 131.840 124.765 7.075 RESID 57 (A): HA 4.053 4.053 4.113 -0.060 RESID 57 (A): CA 51.480 51.480 54.711 -3.231 RESID 57 (A): CB 16.793 16.793 18.917 -2.124 RESID 57 (A): H 8.357 8.357 8.128 0.229 RESID 58 (D): N 113.565 113.565 117.137 -3.572 RESID 58 (D): HA 4.490 4.490 4.690 -0.200 RESID 58 (D): CA 49.916 49.916 53.272 -3.356 RESID 58 (D): CB 36.774 36.774 41.140 -4.366 RESID 58 (D): H 7.985 7.985 8.140 -0.155 RESID 59 (G): N 108.187 108.187 109.607 -1.420 RESID 59 (G): CA 44.491 44.491 46.187 -1.696 RESID 59 (G): H 7.424 7.424 7.823 -0.399 RESID 60 (N): N 118.065 118.065 120.834 -2.769 RESID 60 (N): HA 4.446 4.446 4.682 -0.236 RESID 60 (N): CA 49.769 49.769 53.633 -3.864 RESID 60 (N): CB 36.554 36.554 38.992 -2.438 RESID 60 (N): H 7.919 7.919 8.481 -0.562 RESID 61 (G): N 113.247 113.247 108.307 4.940 RESID 61 (G): CA 42.878 42.878 46.694 -3.816 RESID 61 (G): H 10.485 10.485 8.691 1.794 RESID 62 (T): N 108.699 108.699 111.698 -2.999 RESID 62 (T): HA 4.580 4.580 4.415 0.165 RESID 62 (T): CA 56.661 56.661 60.680 -4.019 RESID 62 (T): H 7.511 7.511 7.387 0.124 RESID 63 (I): N 122.834 122.834 122.484 0.350 RESID 63 (I): HA 5.054 5.054 4.460 0.594 RESID 63 (I): CA 57.101 57.101 59.214 -2.113 RESID 63 (I): CB 37.344 37.344 41.606 -4.262 RESID 63 (I): H 8.741 8.741 8.048 0.693 RESID 64 (D): N 127.818 127.818 124.833 2.985 RESID 64 (D): HA 5.238 5.238 5.075 0.163 RESID 64 (D): CA 49.378 49.378 52.682 -3.304 RESID 64 (D): CB 36.782 36.782 42.106 -5.324 RESID 64 (D): H 8.702 8.702 8.298 0.404 RESID 65 (F): N 118.653 118.653 119.785 -1.132 RESID 65 (F): HA 3.861 3.861 4.287 -0.426 RESID 65 (F): CA 60.717 60.717 63.252 -2.535 RESID 65 (F): CB 33.126 33.126 37.084 -3.958 RESID 65 (F): H 8.847 8.847 8.841 0.006 RESID 67 (E): N 117.631 117.631 116.944 0.687 RESID 67 (E): HA 3.903 3.903 4.313 -0.410 RESID 67 (E): CA 56.337 56.337 56.432 -0.095 RESID 67 (E): CB 26.045 26.045 28.539 -2.494 RESID 67 (E): H 7.940 7.940 8.022 -0.082 RESID 68 (F): N 123.289 123.289 120.613 2.676 RESID 68 (F): HA 3.840 3.840 4.348 -0.508 RESID 68 (F): CA 58.727 58.727 61.437 -2.710 RESID 68 (F): CB 37.572 37.572 39.563 -1.991 RESID 68 (F): H 8.757 8.757 7.566 1.191 RESID 69 (L): N 118.867 118.867 117.783 1.084 RESID 69 (L): HA 3.245 3.245 4.151 -0.906 RESID 69 (L): CA 55.158 55.158 56.998 -1.840 RESID 69 (L): CB 38.256 38.256 41.482 -3.226 RESID 69 (L): H 8.403 8.403 8.126 0.277 RESID 70 (T): N 116.302 116.302 113.397 2.905 RESID 70 (T): HA 3.624 3.624 4.018 -0.394 RESID 70 (T): CA 63.843 63.843 65.752 -1.909 RESID 70 (T): CB 65.502 65.502 68.382 -2.880 RESID 70 (T): H 7.540 7.540 8.152 -0.612 RESID 71 (M): N 121.710 121.710 118.653 3.057 RESID 71 (M): HA 3.903 3.903 4.314 -0.411 RESID 71 (M): CA 56.303 56.303 58.246 -1.943 RESID 71 (M): CB 29.706 29.706 32.001 -2.295 RESID 71 (M): H 7.723 7.723 7.303 0.420 RESID 72 (M): N 116.535 116.535 119.126 -2.591 RESID 72 (M): HA 3.773 3.773 4.280 -0.507 RESID 72 (M): CA 53.307 53.307 56.407 -3.100 RESID 72 (M): CB 28.787 28.787 32.522 -3.735 RESID 72 (M): H 7.982 7.982 7.873 0.109 RESID 73 (A): N 121.584 121.584 121.812 -0.228 RESID 73 (A): HA 3.880 3.880 4.067 -0.187 RESID 73 (A): CA 52.095 52.095 54.587 -2.491 RESID 73 (A): CB 15.342 15.342 18.030 -2.688 RESID 73 (A): H 8.074 8.074 7.620 0.454 RESID 74 (R): N 115.784 115.784 118.348 -2.564 RESID 74 (R): HA 3.903 3.903 4.115 -0.212 RESID 74 (R): CA 55.731 55.731 58.784 -3.053 RESID 74 (R): CB 27.987 27.987 30.398 -2.411 RESID 74 (R): H 7.358 7.358 7.735 -0.377 RESID 75 (K): N 117.245 117.245 116.307 0.938 RESID 75 (K): HA 3.949 3.949 4.247 -0.298 RESID 75 (K): CA 53.947 53.947 56.397 -2.450 RESID 75 (K): CB 26.400 26.400 31.832 -5.432 RESID 75 (K): H 7.640 7.640 7.981 -0.341 RESID 76 (M): N 117.971 117.971 119.473 -1.502 RESID 76 (M): HA 4.242 4.242 4.415 -0.173 RESID 76 (M): CA 53.947 53.947 55.577 -1.630 RESID 76 (M): CB 29.478 29.478 32.447 -2.969 RESID 76 (M): H 7.794 7.794 7.345 0.449 RESID 77 (K): N 119.902 119.902 120.713 -0.811 RESID 77 (K): HA 4.152 4.152 4.313 -0.161 RESID 77 (K): CA 54.283 54.283 56.154 -1.871 RESID 77 (K): CB 29.478 29.478 31.389 -1.911 RESID 77 (K): H 7.622 7.622 7.868 -0.246 RESID 78 (D): N 119.146 119.146 122.629 -3.483 RESID 78 (D): HA 4.243 4.243 4.381 -0.138 RESID 78 (D): CA 52.061 52.061 55.204 -3.143 RESID 78 (D): H 7.991 7.991 8.479 -0.488 RESID 79 (T): N 112.750 112.750 112.674 0.076 RESID 79 (T): HA 4.170 4.170 4.430 -0.260 RESID 79 (T): CA 59.030 59.030 61.836 -2.806 RESID 79 (T): CB 67.668 67.668 69.814 -2.147 RESID 79 (T): H 7.587 7.587 7.957 -0.370 RESID 80 (D): N 122.888 122.888 123.516 -0.628 RESID 80 (D): HA 4.371 4.371 4.764 -0.393 RESID 80 (D): CA 50.850 50.850 53.706 -2.857 RESID 80 (D): CB 37.353 37.353 42.913 -5.560 RESID 80 (D): H 8.354 8.354 8.374 -0.020 RESID 81 (S): N 117.571 117.571 117.586 -0.015 RESID 81 (S): HA 4.115 4.115 4.360 -0.245 RESID 81 (S): CA 57.717 57.717 60.029 -2.312 RESID 81 (S): CB 60.884 60.884 63.202 -2.318 RESID 81 (S): H 8.232 8.232 8.489 -0.257 RESID 82 (E): N 121.860 121.860 121.216 0.644 RESID 82 (E): HA 3.883 3.883 4.122 -0.239 RESID 82 (E): CA 56.707 56.707 59.349 -2.642 RESID 82 (E): CB 29.592 29.592 29.567 0.025 RESID 82 (E): H 8.364 8.364 8.618 -0.254 RESID 83 (E): N 119.398 119.398 118.236 1.162 RESID 83 (E): HA 3.883 3.883 4.106 -0.223 RESID 83 (E): CA 56.606 56.606 59.344 -2.738 RESID 83 (E): CB 29.364 29.364 29.330 0.034 RESID 83 (E): H 8.032 8.032 8.779 -0.747 RESID 84 (E): N 118.279 118.279 118.481 -0.202 RESID 84 (E): HA 3.871 3.871 4.435 -0.564 RESID 84 (E): CA 56.606 56.606 57.935 -1.329 RESID 84 (E): CB 25.817 25.817 29.472 -3.655 RESID 84 (E): H 8.153 8.153 7.643 0.510 RESID 85 (I): N 120.970 120.970 120.418 0.552 RESID 85 (I): HA 3.612 3.612 3.945 -0.333 RESID 85 (I): CA 63.439 63.439 63.919 -0.480 RESID 85 (I): CB 34.608 34.608 38.384 -3.776 RESID 85 (I): H 7.927 7.927 7.786 0.141 RESID 86 (R): N 121.766 121.766 119.054 2.712 RESID 86 (R): HA 4.008 4.008 4.135 -0.127 RESID 86 (R): CA 57.515 57.515 59.500 -1.985 RESID 86 (R): CB 26.856 26.856 30.195 -3.339 RESID 86 (R): H 8.233 8.233 8.500 -0.267 RESID 87 (E): N 118.369 118.369 117.508 0.861 RESID 87 (E): HA 3.902 3.902 4.198 -0.296 RESID 87 (E): CA 56.606 56.606 57.655 -1.049 RESID 87 (E): CB 25.817 25.817 29.255 -3.438 RESID 87 (E): H 8.156 8.156 7.726 0.430 RESID 88 (A): N 120.337 120.337 118.470 1.867 RESID 88 (A): HA 3.949 3.949 4.573 -0.624 RESID 88 (A): CA 52.263 52.263 52.639 -0.376 RESID 88 (A): CB 15.080 15.080 20.302 -5.222 RESID 88 (A): H 7.877 7.877 7.464 0.413 RESID 89 (F): N 118.191 118.191 121.832 -3.641 RESID 89 (F): HA 3.115 3.115 3.816 -0.701 RESID 89 (F): CA 59.703 59.703 62.160 -2.457 RESID 89 (F): CB 36.774 36.774 39.863 -3.089 RESID 89 (F): H 8.459 8.459 8.463 -0.004 RESID 90 (R): N 115.953 115.953 117.303 -1.350 RESID 90 (R): HA 3.905 3.905 4.548 -0.643 RESID 90 (R): CA 56.168 56.168 58.032 -1.863 RESID 90 (R): CB 27.654 27.654 29.792 -2.138 RESID 90 (R): H 7.764 7.764 7.827 -0.063 RESID 91 (V): N 118.202 118.202 117.081 1.121 RESID 91 (V): HA 3.285 3.285 3.794 -0.509 RESID 91 (V): CA 63.357 63.357 64.952 -1.595 RESID 91 (V): CB 28.444 28.444 32.097 -3.653 RESID 91 (V): H 7.229 7.229 7.276 -0.047 RESID 92 (F): N 112.447 112.447 117.952 -5.505 RESID 92 (F): HA 3.945 3.945 4.306 -0.361 RESID 92 (F): CA 58.029 58.029 58.598 -0.569 RESID 92 (F): CB 38.838 38.838 40.678 -1.840 RESID 92 (F): H 6.699 6.699 7.267 -0.568 RESID 93 (D): N 116.461 116.461 118.528 -2.067 RESID 93 (D): HA 4.476 4.476 4.239 0.237 RESID 93 (D): CA 49.525 49.525 54.134 -4.609 RESID 93 (D): CB 35.183 35.183 39.992 -4.809 RESID 93 (D): H 7.881 7.881 8.104 -0.223 RESID 94 (K): N 125.494 125.494 123.357 2.137 RESID 94 (K): HA 3.668 3.668 3.964 -0.296 RESID 94 (K): CA 55.976 55.976 58.599 -2.623 RESID 94 (K): CB 31.414 31.414 32.297 -0.884 RESID 94 (K): H 7.596 7.596 8.173 -0.577 RESID 95 (D): N 114.015 114.015 116.758 -2.743 RESID 95 (D): HA 4.415 4.415 4.694 -0.279 RESID 95 (D): CA 50.307 50.307 54.480 -4.173 RESID 95 (D): CB 36.774 36.774 42.125 -5.351 RESID 95 (D): H 8.097 8.097 7.675 0.422 RESID 96 (G): N 109.147 109.147 108.157 0.990 RESID 96 (G): CA 44.344 44.344 45.356 -1.012 RESID 96 (G): H 7.677 7.677 8.635 -0.958 RESID 97 (N): N 119.575 119.575 118.961 0.614 RESID 97 (N): HA 4.500 4.500 4.980 -0.480 RESID 97 (N): CA 49.916 49.916 52.981 -3.065 RESID 97 (N): CB 35.183 35.183 39.150 -3.966 RESID 97 (N): H 8.252 8.252 7.930 0.322 RESID 98 (G): N 112.465 112.465 106.595 5.870 RESID 98 (G): CA 42.292 42.292 46.035 -3.744 RESID 98 (G): H 10.462 10.462 8.755 1.707 RESID 99 (Y): N 116.256 116.256 118.463 -2.207 RESID 99 (Y): HA 4.882 4.882 4.945 -0.063 RESID 99 (Y): CA 53.582 53.582 56.511 -2.929 RESID 99 (Y): CB 39.981 39.981 41.636 -1.655 RESID 99 (Y): H 7.557 7.557 7.702 -0.145 RESID 100 (I): N 126.957 126.957 121.504 5.453 RESID 100 (I): HA 4.457 4.457 4.285 0.172 RESID 100 (I): CA 58.616 58.616 60.023 -1.407 RESID 100 (I): CB 36.432 36.432 40.145 -3.712 RESID 100 (I): H 9.972 9.972 7.552 2.420 RESID 101 (S): N 123.739 123.739 122.305 1.434 RESID 101 (S): HA 4.711 4.711 4.428 0.283 RESID 101 (S): CA 52.897 52.897 57.486 -4.589 RESID 101 (S): CB 64.134 64.134 64.534 -0.400 RESID 101 (S): H 8.844 8.844 8.569 0.275 RESID 102 (A): N 123.028 123.028 126.745 -3.717 RESID 102 (A): HA 3.711 3.711 4.115 -0.404 RESID 102 (A): CA 53.093 53.093 54.773 -1.679 RESID 102 (A): CB 15.114 15.114 18.619 -3.505 RESID 102 (A): H 9.178 9.178 8.785 0.393 RESID 103 (A): N 118.443 118.443 119.590 -1.147 RESID 103 (A): HA 3.861 3.861 4.326 -0.465 RESID 103 (A): CA 52.409 52.409 53.078 -0.669 RESID 103 (A): CB 15.456 15.456 17.454 -1.998 RESID 103 (A): H 8.132 8.132 8.342 -0.210 RESID 104 (E): N 120.139 120.139 120.197 -0.058 RESID 104 (E): HA 3.839 3.839 4.018 -0.179 RESID 104 (E): CA 56.563 56.563 58.995 -2.432 RESID 104 (E): CB 26.400 26.400 28.836 -2.436 RESID 104 (E): H 7.786 7.786 7.593 0.193 RESID 105 (L): N 121.545 121.545 120.862 0.683 RESID 105 (L): HA 3.902 3.902 3.826 0.076 RESID 105 (L): CA 55.732 55.732 57.559 -1.827 RESID 105 (L): CB 40.209 40.209 41.575 -1.366 RESID 105 (L): H 8.240 8.240 7.784 0.456 RESID 106 (R): N 118.625 118.625 118.180 0.445 RESID 106 (R): HA 3.839 3.839 3.936 -0.097 RESID 106 (R): CA 57.345 57.345 58.885 -1.540 RESID 106 (R): CB 30.390 30.390 29.262 1.128 RESID 106 (R): H 8.761 8.761 8.260 0.501 RESID 107 (H): N 119.052 119.052 118.460 0.592 RESID 107 (H): HA 3.902 3.902 4.457 -0.555 RESID 107 (H): CA 56.807 56.807 59.491 -2.684 RESID 107 (H): CB 27.198 27.198 30.779 -3.580 RESID 107 (H): H 7.946 7.946 7.330 0.616 RESID 108 (V): N 119.160 119.160 120.053 -0.893 RESID 108 (V): HA 3.442 3.442 3.722 -0.280 RESID 108 (V): CA 64.285 64.285 66.245 -1.960 RESID 108 (V): CB 28.908 28.908 31.626 -2.718 RESID 108 (V): H 7.736 7.736 8.726 -0.990 RESID 109 (M): N 115.333 115.333 118.736 -3.403 RESID 109 (M): HA 4.139 4.139 3.934 0.205 RESID 109 (M): CA 54.686 54.686 59.383 -4.697 RESID 109 (M): CB 29.706 29.706 32.046 -2.340 RESID 109 (M): H 8.074 8.074 8.284 -0.210 RESID 110 (T): N 116.714 116.714 113.985 2.729 RESID 110 (T): HA 3.935 3.935 4.045 -0.110 RESID 110 (T): CA 63.845 63.845 65.972 -2.127 RESID 110 (T): CB 66.072 66.072 68.401 -2.329 RESID 110 (T): H 8.515 8.515 7.760 0.755 RESID 111 (N): N 123.784 123.784 120.204 3.580 RESID 111 (N): HA 4.242 4.242 4.540 -0.298 RESID 111 (N): CA 53.093 53.093 55.158 -2.066 RESID 111 (N): CB 35.292 35.292 38.637 -3.345 RESID 111 (N): H 7.890 7.890 7.614 0.276 RESID 112 (L): N 118.227 118.227 116.520 1.707 RESID 112 (L): HA 4.115 4.115 4.533 -0.418 RESID 112 (L): CA 52.653 52.653 54.088 -1.435 RESID 112 (L): CB 39.738 39.738 41.410 -1.672 RESID 112 (L): H 7.621 7.621 7.485 0.136 RESID 113 (G): N 106.787 106.787 106.558 0.229 RESID 113 (G): CA 42.536 42.536 45.224 -2.688 RESID 113 (G): H 7.701 7.701 7.487 0.214 RESID 114 (E): N 120.288 120.288 119.005 1.283 RESID 114 (E): HA 4.242 4.242 4.548 -0.306 RESID 114 (E): CA 52.067 52.067 53.663 -1.596 RESID 114 (E): CB 26.616 26.616 30.291 -3.675 RESID 114 (E): H 7.864 7.864 8.087 -0.223 RESID 115 (K): N 124.987 124.987 125.368 -0.381 RESID 115 (K): HA 4.223 4.223 4.245 -0.022 RESID 115 (K): CA 52.848 52.848 56.903 -4.055 RESID 115 (K): CB 30.957 30.957 31.596 -0.639 RESID 115 (K): H 8.491 8.491 8.480 0.011 RESID 116 (L): N 124.912 124.912 123.217 1.695 RESID 116 (L): HA 4.712 4.712 4.755 -0.043 RESID 116 (L): CA 51.089 51.089 52.969 -1.881 RESID 116 (L): CB 42.588 42.588 44.103 -1.516 RESID 116 (L): H 7.978 7.978 7.785 0.193 RESID 117 (T): N 114.220 114.220 112.223 1.997 RESID 117 (T): HA 4.302 4.302 4.481 -0.179 RESID 117 (T): CA 57.834 57.834 60.845 -3.011 RESID 117 (T): CB 68.580 68.580 69.968 -1.388 RESID 117 (T): H 9.093 9.093 8.114 0.979 RESID 118 (D): N 120.925 120.925 121.836 -0.911 RESID 118 (D): HA 4.058 4.058 4.234 -0.176 RESID 118 (D): CA 55.243 55.243 57.952 -2.709 RESID 118 (D): CB 37.002 37.002 40.861 -3.860 RESID 118 (D): H 8.764 8.764 8.690 0.074 RESID 119 (E): N 119.395 119.395 118.078 1.317 RESID 119 (E): HA 3.927 3.927 4.004 -0.077 RESID 119 (E): CA 57.149 57.149 59.140 -1.991 RESID 119 (E): CB 25.931 25.931 28.995 -3.064 RESID 119 (E): H 8.509 8.509 8.658 -0.149 RESID 120 (E): N 119.909 119.909 118.597 1.312 RESID 120 (E): HA 3.896 3.896 4.158 -0.262 RESID 120 (E): CA 56.319 56.319 58.459 -2.140 RESID 120 (E): CB 25.830 25.830 29.624 -3.794 RESID 120 (E): H 7.585 7.585 7.705 -0.120 RESID 121 (V): N 122.092 122.092 116.849 5.243 RESID 121 (V): HA 3.442 3.442 3.841 -0.399 RESID 121 (V): CA 64.090 64.090 65.221 -1.131 RESID 121 (V): CB 28.680 28.680 31.278 -2.598 RESID 121 (V): H 7.849 7.849 7.274 0.575 RESID 122 (D): N 120.167 120.167 121.388 -1.221 RESID 122 (D): HA 4.157 4.157 4.273 -0.116 RESID 122 (D): CA 54.901 54.901 58.445 -3.544 RESID 122 (D): CB 37.572 37.572 40.954 -3.382 RESID 122 (D): H 7.912 7.912 8.645 -0.733 RESID 123 (E): N 119.087 119.087 118.539 0.548 RESID 123 (E): HA 3.896 3.896 4.132 -0.236 RESID 123 (E): CA 56.612 56.612 58.896 -2.284 RESID 123 (E): CB 26.172 26.172 29.633 -3.461 RESID 123 (E): H 7.839 7.839 7.697 0.142 RESID 124 (M): N 118.897 118.897 116.839 2.058 RESID 124 (M): HA 3.867 3.867 4.750 -0.883 RESID 124 (M): CA 56.905 56.905 56.654 0.251 RESID 124 (M): CB 29.250 29.250 32.623 -3.373 RESID 124 (M): H 7.433 7.433 7.426 0.007 RESID 125 (I): N 118.001 118.001 114.069 3.932 RESID 125 (I): HA 3.380 3.380 4.170 -0.790 RESID 125 (I): CA 60.131 60.131 63.018 -2.887 RESID 125 (I): CB 33.240 33.240 37.774 -4.534 RESID 125 (I): H 7.658 7.658 8.405 -0.748 RESID 126 (R): N 117.720 117.720 120.967 -3.247 RESID 126 (R): HA 3.883 3.883 3.963 -0.080 RESID 126 (R): CA 56.673 56.673 59.709 -3.036 RESID 126 (R): CB 29.478 29.478 30.226 -0.748 RESID 126 (R): H 7.974 7.974 8.218 -0.244 RESID 127 (E): N 117.050 117.050 117.154 -0.104 RESID 127 (E): HA 3.967 3.967 4.155 -0.188 RESID 127 (E): CA 56.319 56.319 58.537 -2.218 RESID 127 (E): CB 26.286 26.286 29.586 -3.300 RESID 127 (E): H 7.635 7.635 7.656 -0.021 RESID 128 (A): N 116.966 116.966 119.735 -2.769 RESID 128 (A): HA 4.500 4.500 4.340 0.160 RESID 128 (A): CA 48.205 48.205 52.559 -4.354 RESID 128 (A): CB 20.105 20.105 19.958 0.147 RESID 128 (A): H 7.155 7.155 7.444 -0.289 RESID 129 (D): N 118.033 118.033 119.208 -1.175 RESID 129 (D): HA 4.351 4.351 4.926 -0.575 RESID 129 (D): CA 51.822 51.822 53.096 -1.274 RESID 129 (D): CB 37.686 37.686 41.974 -4.288 RESID 129 (D): H 7.806 7.806 7.666 0.140 RESID 130 (I): N 127.927 127.927 121.880 6.047 RESID 130 (I): HA 3.797 3.797 4.146 -0.349 RESID 130 (I): CA 60.522 60.522 62.753 -2.231 RESID 130 (I): CB 36.090 36.090 38.105 -2.015 RESID 130 (I): H 8.115 8.115 8.507 -0.392 RESID 131 (D): N 116.634 116.634 119.743 -3.109 RESID 131 (D): HA 4.343 4.343 4.712 -0.369 RESID 131 (D): CA 51.187 51.187 53.549 -2.362 RESID 131 (D): CB 37.468 37.468 41.334 -3.866 RESID 131 (D): H 8.202 8.202 7.859 0.343 RESID 132 (G): N 108.586 108.586 108.645 -0.059 RESID 132 (G): CA 44.638 44.638 45.887 -1.249 RESID 132 (G): H 7.535 7.535 7.704 -0.169 RESID 133 (D): N 120.377 120.377 120.336 0.041 RESID 133 (D): HA 4.351 4.351 4.622 -0.271 RESID 133 (D): CA 50.942 50.942 54.733 -3.791 RESID 133 (D): CB 37.458 37.458 41.337 -3.879 RESID 133 (D): H 8.215 8.215 8.847 -0.632 RESID 134 (G): N 112.226 112.226 107.029 5.197 RESID 134 (G): CA 43.122 43.122 45.335 -2.213 RESID 134 (G): H 9.971 9.971 8.488 1.483 RESID 135 (Q): N 115.229 115.229 117.067 -1.838 RESID 135 (Q): HA 4.131 4.131 4.906 -0.775 RESID 135 (Q): CA 50.454 50.454 54.512 -4.058 RESID 135 (Q): CB 30.614 30.614 34.100 -3.486 RESID 135 (Q): H 7.835 7.835 7.607 0.228 RESID 136 (V): N 125.238 125.238 121.637 3.601 RESID 136 (V): HA 5.096 5.096 4.315 0.781 RESID 136 (V): CA 58.713 58.713 60.734 -2.021 RESID 136 (V): CB 31.416 31.416 32.284 -0.868 RESID 136 (V): H 8.958 8.958 8.736 0.222 RESID 137 (N): N 129.058 129.058 123.989 5.069 RESID 137 (N): HA 5.226 5.226 4.960 0.266 RESID 137 (N): CA 48.352 48.352 52.828 -4.476 RESID 137 (N): CB 35.640 35.640 39.853 -4.213 RESID 137 (N): H 9.435 9.435 7.964 1.471 RESID 138 (Y): N 118.627 118.627 120.132 -1.505 RESID 138 (Y): HA 3.192 3.192 4.511 -1.319 RESID 138 (Y): CA 59.669 59.669 62.667 -2.998 RESID 138 (Y): CB 37.572 37.572 38.441 -0.869 RESID 138 (Y): H 8.146 8.146 8.629 -0.483 RESID 139 (E): N 118.701 118.701 116.937 1.764 RESID 139 (E): HA 3.511 3.511 4.103 -0.592 RESID 139 (E): CA 57.540 57.540 59.674 -2.134 RESID 139 (E): CB 26.274 26.274 28.904 -2.630 RESID 139 (E): H 7.974 7.974 8.804 -0.830 RESID 140 (E): N 119.774 119.774 120.028 -0.254 RESID 140 (E): HA 3.911 3.911 4.212 -0.301 RESID 140 (E): CA 56.025 56.025 59.028 -3.003 RESID 140 (E): CB 26.274 26.274 29.508 -3.234 RESID 140 (E): H 8.676 8.676 7.881 0.795 RESID 141 (F): N 124.074 124.074 120.298 3.776 RESID 141 (F): HA 3.647 3.647 4.310 -0.663 RESID 141 (F): CA 59.447 59.447 60.316 -0.869 RESID 141 (F): CB 37.686 37.686 39.404 -1.718 RESID 141 (F): H 8.507 8.507 7.608 0.899 RESID 142 (V): N 119.203 119.203 119.920 -0.717 RESID 142 (V): HA 2.958 2.958 3.700 -0.742 RESID 142 (V): CA 64.432 64.432 65.945 -1.513 RESID 142 (V): CB 28.908 28.908 31.527 -2.619 RESID 142 (V): H 8.639 8.639 7.669 0.970 RESID 143 (Q): N 120.173 120.173 118.495 1.678 RESID 143 (Q): HA 3.671 3.671 4.024 -0.353 RESID 143 (Q): CA 56.514 56.514 58.704 -2.190 RESID 143 (Q): CB 25.246 25.246 28.377 -3.131 RESID 143 (Q): H 7.818 7.818 7.600 0.218 RESID 144 (M): N 118.573 118.573 117.102 1.471 RESID 144 (M): HA 3.882 3.882 4.170 -0.288 RESID 144 (M): CA 55.683 55.683 57.979 -2.296 RESID 144 (M): CB 28.110 28.110 32.326 -4.216 RESID 144 (M): H 7.403 7.403 7.340 0.063 RESID 145 (M): N 114.053 114.053 117.661 -3.608 RESID 145 (M): HA 3.940 3.940 4.342 -0.402 RESID 145 (M): CA 53.630 53.630 57.183 -3.553 RESID 145 (M): CB 29.592 29.592 31.851 -2.259 RESID 145 (M): H 7.534 7.534 7.622 -0.088 RESID 146 (T): N 109.275 109.275 115.304 -6.029 RESID 146 (T): HA 4.175 4.175 4.160 0.015 RESID 146 (T): CA 59.251 59.251 64.351 -5.100 RESID 146 (T): CB 67.896 67.896 69.259 -1.363 RESID 146 (T): H 7.554 7.554 7.546 0.008 RESID 147 (A): N 126.913 126.913 122.455 4.458 RESID 147 (A): HA 4.117 4.117 4.576 -0.459 RESID 147 (A): CA 50.307 50.307 51.287 -0.980 RESID 147 (A): CB 16.336 16.336 20.116 -3.780 RESID 147 (A): H 7.406 7.406 7.278 0.128 N HA C CA CB H RESID 3 (Q): 1.453 -0.248 ----- -2.761 0.552 0.154 RESID 4 (L): 2.326 -0.453 ----- -3.607 -3.040 -0.384 RESID 5 (T): 1.107 -0.321 ----- -2.933 -2.632 1.102 RESID 6 (E): -5.551 -0.134 ----- -1.565 0.029 -0.181 RESID 7 (E): 0.729 -0.208 ----- -1.413 -3.078 0.021 RESID 8 (Q): 4.280 -0.368 ----- -1.565 -2.706 -0.221 RESID 9 (I): 2.316 -0.526 ----- 1.873 -4.105 0.866 RESID 10 (A): -2.135 -0.328 ----- -2.287 -3.547 -0.138 RESID 11 (E): 0.499 -0.495 ----- -1.377 -3.235 -0.632 RESID 12 (F): -0.524 0.469 ----- -4.762 -4.372 0.468 RESID 13 (K): 5.027 -0.428 ----- -0.544 -2.500 1.022 RESID 14 (E): 2.829 -0.426 ----- -1.337 -3.610 -0.302 RESID 15 (A): -0.432 -0.284 ----- -1.601 -3.435 0.468 RESID 16 (F): 0.224 -0.895 ----- -1.169 -2.391 0.781 RESID 17 (S): -0.852 -0.278 ----- -1.358 -2.279 -0.567 RESID 18 (L): 1.117 -0.052 ----- -2.443 -2.518 -0.092 RESID 19 (F): -0.693 -0.511 ----- -1.817 -6.181 -0.195 RESID 20 (D): -4.260 0.039 ----- -5.466 -2.456 -0.020 RESID 21 (K): 1.493 -0.321 ----- -2.126 -2.688 -0.534 RESID 22 (D): -4.518 -0.224 ----- -5.060 -4.486 -0.138 RESID 23 (G): 1.190 ----- ----- -1.641 ----- -0.414 RESID 24 (D): -0.304 -0.388 ----- -3.308 -3.476 -0.287 RESID 25 (G): 5.967 ----- ----- -2.620 ----- 2.385 RESID 26 (T): 3.445 -0.530 ----- -2.748 -1.989 0.536 RESID 27 (I): 5.481 -0.691 ----- -1.474 -3.566 1.633 RESID 28 (T): -1.561 0.256 ----- -6.513 0.168 -0.041 RESID 29 (T): -4.729 -0.460 ----- -0.584 -3.096 0.225 RESID 30 (K): 1.581 -0.254 ----- -2.367 -2.639 -0.698 RESID 31 (E): 2.413 -0.334 ----- -2.104 -3.522 0.112 RESID 32 (L): -0.879 -0.192 ----- -2.517 -1.598 0.954 RESID 33 (G): -0.442 ----- ----- -1.041 ----- 0.413 RESID 34 (T): -0.380 -0.416 ----- 0.228 -2.100 0.093 RESID 35 (V): 1.628 ----- ----- ----- ----- -0.355 RESID 36 (M): 0.130 -0.347 ----- -0.965 -2.179 0.920 RESID 37 (R): -0.961 0.385 ----- -2.495 -2.788 -0.296 RESID 38 (S): 4.524 -0.170 ----- -1.348 4.575 0.303 RESID 39 (L): -1.797 -0.269 ----- -3.695 -2.437 -0.476 RESID 40 (G): -1.877 ----- ----- -2.502 ----- -0.058 RESID 41 (Q): -0.446 -0.195 ----- -2.746 -0.435 0.148 RESID 42 (N): -1.824 -0.011 ----- -2.036 -3.213 0.214 RESID 43 (P): ----- -0.163 ----- ----- ----- ----- RESID 44 (T): -5.587 -0.185 ----- -3.429 0.117 0.563 RESID 45 (E): -6.613 -0.175 ----- -2.605 -3.549 0.677 RESID 46 (A): -1.039 -0.262 ----- -2.554 -3.149 -0.252 RESID 47 (E): 0.984 -0.488 ----- -2.077 -3.325 -0.857 RESID 48 (L): 2.315 -0.329 ----- -1.374 -1.858 0.294 RESID 49 (Q): -1.936 -0.162 ----- -3.289 -0.688 0.265 RESID 50 (D): -0.163 -0.295 ----- -2.398 -2.896 0.159 RESID 51 (M): 1.950 -0.587 ----- 0.384 -3.890 0.253 RESID 52 (I): -3.588 -0.375 ----- -2.596 -2.716 -1.161 RESID 53 (N): -0.878 -0.409 ----- -3.245 -3.313 0.695 RESID 54 (E): 0.949 -0.362 ----- -1.531 -3.551 -1.070 RESID 55 (V): -2.894 0.084 ----- -4.300 -2.753 -0.440 RESID 56 (D): 0.186 -0.269 ----- -1.348 -1.340 -0.788 RESID 57 (A): 7.075 -0.060 ----- -3.231 -2.124 0.229 RESID 58 (D): -3.572 -0.200 ----- -3.356 -4.366 -0.155 RESID 59 (G): -1.420 ----- ----- -1.696 ----- -0.399 RESID 60 (N): -2.769 -0.236 ----- -3.864 -2.438 -0.562 RESID 61 (G): 4.940 ----- ----- -3.816 ----- 1.794 RESID 62 (T): -2.999 0.165 ----- -4.019 ----- 0.124 RESID 63 (I): 0.350 0.594 ----- -2.113 -4.262 0.693 RESID 64 (D): 2.985 0.163 ----- -3.304 -5.324 0.404 RESID 65 (F): -1.132 -0.426 ----- -2.535 -3.958 0.006 RESID 67 (E): 0.687 -0.410 ----- -0.095 -2.494 -0.082 RESID 68 (F): 2.676 -0.508 ----- -2.710 -1.991 1.191 RESID 69 (L): 1.084 -0.906 ----- -1.840 -3.226 0.277 RESID 70 (T): 2.905 -0.394 ----- -1.909 -2.880 -0.612 RESID 71 (M): 3.057 -0.411 ----- -1.943 -2.295 0.420 RESID 72 (M): -2.591 -0.507 ----- -3.100 -3.735 0.109 RESID 73 (A): -0.228 -0.187 ----- -2.491 -2.688 0.454 RESID 74 (R): -2.564 -0.212 ----- -3.053 -2.411 -0.377 RESID 75 (K): 0.938 -0.298 ----- -2.450 -5.432 -0.341 RESID 76 (M): -1.502 -0.173 ----- -1.630 -2.969 0.449 RESID 77 (K): -0.811 -0.161 ----- -1.871 -1.911 -0.246 RESID 78 (D): -3.483 -0.138 ----- -3.143 ----- -0.488 RESID 79 (T): 0.076 -0.260 ----- -2.806 -2.147 -0.370 RESID 80 (D): -0.628 -0.393 ----- -2.857 -5.560 -0.020 RESID 81 (S): -0.015 -0.245 ----- -2.312 -2.318 -0.257 RESID 82 (E): 0.644 -0.239 ----- -2.642 0.025 -0.254 RESID 83 (E): 1.162 -0.223 ----- -2.738 0.034 -0.747 RESID 84 (E): -0.202 -0.564 ----- -1.329 -3.655 0.510 RESID 85 (I): 0.552 -0.333 ----- -0.480 -3.776 0.141 RESID 86 (R): 2.712 -0.127 ----- -1.985 -3.339 -0.267 RESID 87 (E): 0.861 -0.296 ----- -1.049 -3.438 0.430 RESID 88 (A): 1.867 -0.624 ----- -0.376 -5.222 0.413 RESID 89 (F): -3.641 -0.701 ----- -2.457 -3.089 -0.004 RESID 90 (R): -1.350 -0.643 ----- -1.863 -2.138 -0.063 RESID 91 (V): 1.121 -0.509 ----- -1.595 -3.653 -0.047 RESID 92 (F): -5.505 -0.361 ----- -0.569 -1.840 -0.568 RESID 93 (D): -2.067 0.237 ----- -4.609 -4.809 -0.223 RESID 94 (K): 2.137 -0.296 ----- -2.623 -0.884 -0.577 RESID 95 (D): -2.743 -0.279 ----- -4.173 -5.351 0.422 RESID 96 (G): 0.990 ----- ----- -1.012 ----- -0.958 RESID 97 (N): 0.614 -0.480 ----- -3.065 -3.966 0.322 RESID 98 (G): 5.870 ----- ----- -3.744 ----- 1.707 RESID 99 (Y): -2.207 -0.063 ----- -2.929 -1.655 -0.145 RESID 100 (I): 5.453 0.172 ----- -1.407 -3.712 2.420 RESID 101 (S): 1.434 0.283 ----- -4.589 -0.400 0.275 RESID 102 (A): -3.717 -0.404 ----- -1.679 -3.505 0.393 RESID 103 (A): -1.147 -0.465 ----- -0.669 -1.998 -0.210 RESID 104 (E): -0.058 -0.179 ----- -2.432 -2.436 0.193 RESID 105 (L): 0.683 0.076 ----- -1.827 -1.366 0.456 RESID 106 (R): 0.445 -0.097 ----- -1.540 1.128 0.501 RESID 107 (H): 0.592 -0.555 ----- -2.684 -3.580 0.616 RESID 108 (V): -0.893 -0.280 ----- -1.960 -2.718 -0.990 RESID 109 (M): -3.403 0.205 ----- -4.697 -2.340 -0.210 RESID 110 (T): 2.729 -0.110 ----- -2.127 -2.329 0.755 RESID 111 (N): 3.580 -0.298 ----- -2.066 -3.345 0.276 RESID 112 (L): 1.707 -0.418 ----- -1.435 -1.672 0.136 RESID 113 (G): 0.229 ----- ----- -2.688 ----- 0.214 RESID 114 (E): 1.283 -0.306 ----- -1.596 -3.675 -0.223 RESID 115 (K): -0.381 -0.022 ----- -4.055 -0.639 0.011 RESID 116 (L): 1.695 -0.043 ----- -1.881 -1.516 0.193 RESID 117 (T): 1.997 -0.179 ----- -3.011 -1.388 0.979 RESID 118 (D): -0.911 -0.176 ----- -2.709 -3.860 0.074 RESID 119 (E): 1.317 -0.077 ----- -1.991 -3.064 -0.149 RESID 120 (E): 1.312 -0.262 ----- -2.140 -3.794 -0.120 RESID 121 (V): 5.243 -0.399 ----- -1.131 -2.598 0.575 RESID 122 (D): -1.221 -0.116 ----- -3.544 -3.382 -0.733 RESID 123 (E): 0.548 -0.236 ----- -2.284 -3.461 0.142 RESID 124 (M): 2.058 -0.883 ----- 0.251 -3.373 0.007 RESID 125 (I): 3.932 -0.790 ----- -2.887 -4.534 -0.748 RESID 126 (R): -3.247 -0.080 ----- -3.036 -0.748 -0.244 RESID 127 (E): -0.104 -0.188 ----- -2.218 -3.300 -0.021 RESID 128 (A): -2.769 0.160 ----- -4.354 0.147 -0.289 RESID 129 (D): -1.175 -0.575 ----- -1.274 -4.288 0.140 RESID 130 (I): 6.047 -0.349 ----- -2.231 -2.015 -0.392 RESID 131 (D): -3.109 -0.369 ----- -2.362 -3.866 0.343 RESID 132 (G): -0.059 ----- ----- -1.249 ----- -0.169 RESID 133 (D): 0.041 -0.271 ----- -3.791 -3.879 -0.632 RESID 134 (G): 5.197 ----- ----- -2.213 ----- 1.483 RESID 135 (Q): -1.838 -0.775 ----- -4.058 -3.486 0.228 RESID 136 (V): 3.601 0.781 ----- -2.021 -0.868 0.222 RESID 137 (N): 5.069 0.266 ----- -4.476 -4.213 1.471 RESID 138 (Y): -1.505 -1.319 ----- -2.998 -0.869 -0.483 RESID 139 (E): 1.764 -0.592 ----- -2.134 -2.630 -0.830 RESID 140 (E): -0.254 -0.301 ----- -3.003 -3.234 0.795 RESID 141 (F): 3.776 -0.663 ----- -0.869 -1.718 0.899 RESID 142 (V): -0.717 -0.742 ----- -1.513 -2.619 0.970 RESID 143 (Q): 1.678 -0.353 ----- -2.190 -3.131 0.218 RESID 144 (M): 1.471 -0.288 ----- -2.296 -4.216 0.063 RESID 145 (M): -3.608 -0.402 ----- -3.553 -2.259 -0.088 RESID 146 (T): -6.029 0.015 ----- -5.100 -1.363 0.008 RESID 147 (A): 4.458 -0.459 ----- -0.980 -3.780 0.128 DATA CS_STAT_INFO N RMS: 2.727 ppm Count: 144 Average Difference: -0.257 +/- 2.725 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 155 Average Difference: 0.228 +/- 0.318 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: 2.657 ppm Count: 143 Average Difference: 2.355 +/- 1.234 ppm DATA CS_STAT_INFO CB RMS: 3.073 ppm Count: 129 Average Difference: 2.690 +/- 1.491 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 144 Average Difference: -0.112 +/- 0.621 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.378 120.378 120.743 -0.365 RESID 2 (D): HA 4.585 4.585 4.466 0.119 RESID 2 (D): CA 51.960 51.960 54.629 -2.669 RESID 2 (D): H 8.506 8.506 8.383 0.123 RESID 3 (Q): N 119.707 119.707 119.783 -0.076 RESID 3 (Q): HA 4.212 4.212 4.629 -0.417 RESID 3 (Q): CA 52.735 52.735 55.293 -2.558 RESID 3 (Q): CB 31.074 31.074 31.365 -0.291 RESID 3 (Q): H 8.208 8.208 8.413 -0.205 RESID 4 (L): N 123.069 123.069 122.486 0.583 RESID 4 (L): HA 4.140 4.140 4.642 -0.502 RESID 4 (L): CA 51.658 51.658 55.609 -3.951 RESID 4 (L): CB 39.624 39.624 42.455 -2.831 RESID 4 (L): H 8.181 8.181 8.669 -0.488 RESID 5 (T): N 112.909 112.909 112.615 0.294 RESID 5 (T): HA 4.322 4.322 4.259 0.063 RESID 5 (T): CA 57.687 57.687 64.139 -6.452 RESID 5 (T): CB 68.580 68.580 68.941 -0.361 RESID 5 (T): H 8.607 8.607 7.937 0.670 RESID 6 (E): N 120.224 120.224 121.206 -0.982 RESID 6 (E): HA 3.825 3.825 4.206 -0.381 RESID 6 (E): CA 57.247 57.247 59.423 -2.176 RESID 6 (E): CB 29.136 29.136 29.233 -0.097 RESID 6 (E): H 8.877 8.877 8.734 0.143 RESID 7 (E): N 119.350 119.350 118.732 0.618 RESID 7 (E): HA 3.917 3.917 4.150 -0.233 RESID 7 (E): CA 57.198 57.198 59.174 -1.976 RESID 7 (E): CB 26.274 26.274 29.266 -2.992 RESID 7 (E): H 8.524 8.524 8.544 -0.020 RESID 8 (Q): N 119.917 119.917 117.547 2.370 RESID 8 (Q): HA 3.903 3.903 4.203 -0.300 RESID 8 (Q): CA 55.976 55.976 58.362 -2.386 RESID 8 (Q): CB 26.400 26.400 28.863 -2.463 RESID 8 (Q): H 7.603 7.603 7.918 -0.315 RESID 9 (I): N 119.503 119.503 116.912 2.591 RESID 9 (I): HA 3.639 3.639 4.340 -0.701 RESID 9 (I): CA 63.796 63.796 60.442 3.354 RESID 9 (I): CB 35.178 35.178 37.590 -2.412 RESID 9 (I): H 8.260 8.260 7.611 0.649 RESID 10 (A): N 121.044 121.044 122.428 -1.384 RESID 10 (A): HA 3.961 3.961 4.316 -0.355 RESID 10 (A): CA 52.702 52.702 54.201 -1.499 RESID 10 (A): CB 15.114 15.114 18.780 -3.666 RESID 10 (A): H 7.840 7.840 7.848 -0.008 RESID 11 (E): N 119.113 119.113 118.604 0.509 RESID 11 (E): HA 3.908 3.908 4.182 -0.274 RESID 11 (E): CA 56.563 56.563 58.011 -1.448 RESID 11 (E): CB 26.400 26.400 29.698 -3.299 RESID 11 (E): H 7.635 7.635 7.974 -0.339 RESID 12 (F): N 119.574 119.574 119.567 0.007 RESID 12 (F): HA 4.786 4.786 4.345 0.441 RESID 12 (F): CA 56.954 56.954 62.110 -5.156 RESID 12 (F): CB 35.064 35.064 39.387 -4.323 RESID 12 (F): H 8.441 8.441 7.679 0.762 RESID 13 (K): N 123.454 123.454 118.324 5.130 RESID 13 (K): HA 3.903 3.903 4.358 -0.455 RESID 13 (K): CA 57.296 57.296 58.007 -0.711 RESID 13 (K): CB 29.592 29.592 32.173 -2.581 RESID 13 (K): H 9.103 9.103 8.092 1.011 RESID 14 (E): N 119.525 119.525 116.995 2.530 RESID 14 (E): HA 3.911 3.911 4.461 -0.550 RESID 14 (E): CA 56.465 56.465 57.401 -0.936 RESID 14 (E): CB 26.502 26.502 30.354 -3.852 RESID 14 (E): H 7.667 7.667 8.163 -0.496 RESID 15 (A): N 121.983 121.983 121.114 0.869 RESID 15 (A): HA 3.961 3.961 4.220 -0.259 RESID 15 (A): CA 52.751 52.751 54.669 -1.918 RESID 15 (A): CB 15.228 15.228 19.188 -3.960 RESID 15 (A): H 7.816 7.816 7.848 -0.032 RESID 16 (F): N 118.874 118.874 118.478 0.396 RESID 16 (F): HA 3.095 3.095 4.049 -0.954 RESID 16 (F): CA 59.544 59.544 60.414 -0.870 RESID 16 (F): CB 36.774 36.774 39.384 -2.610 RESID 16 (F): H 8.764 8.764 8.448 0.316 RESID 17 (S): N 111.578 111.578 111.128 0.450 RESID 17 (S): HA 3.979 3.979 4.212 -0.233 RESID 17 (S): CA 58.567 58.567 59.581 -1.014 RESID 17 (S): CB 60.600 60.600 62.858 -2.258 RESID 17 (S): H 7.825 7.825 8.384 -0.559 RESID 18 (L): N 121.167 121.167 120.535 0.632 RESID 18 (L): HA 3.947 3.947 4.434 -0.487 RESID 18 (L): CA 54.608 54.608 57.311 -2.703 RESID 18 (L): CB 39.638 39.638 42.429 -2.791 RESID 18 (L): H 7.240 7.240 7.214 0.026 RESID 19 (F): N 114.405 114.405 113.134 1.271 RESID 19 (F): HA 3.911 3.911 4.322 -0.411 RESID 19 (F): CA 57.247 57.247 59.646 -2.399 RESID 19 (F): CB 33.810 33.810 39.770 -5.960 RESID 19 (F): H 7.090 7.090 7.587 -0.497 RESID 20 (D): N 115.823 115.823 118.333 -2.510 RESID 20 (D): HA 4.476 4.476 4.428 0.048 RESID 20 (D): CA 49.476 49.476 52.748 -3.272 RESID 20 (D): CB 36.782 36.782 38.369 -1.587 RESID 20 (D): H 7.662 7.662 7.646 0.016 RESID 21 (K): N 124.906 124.906 119.099 5.807 RESID 21 (K): HA 3.786 3.786 4.174 -0.388 RESID 21 (K): CA 56.025 56.025 57.571 -1.546 RESID 21 (K): CB 29.700 29.700 31.484 -1.784 RESID 21 (K): H 7.539 7.539 7.570 -0.031 RESID 22 (D): N 113.550 113.550 118.629 -5.079 RESID 22 (D): HA 4.431 4.431 4.616 -0.185 RESID 22 (D): CA 49.965 49.965 55.069 -5.104 RESID 22 (D): CB 36.774 36.774 41.420 -4.646 RESID 22 (D): H 7.965 7.965 7.860 0.105 RESID 23 (G): N 109.354 109.354 108.418 0.936 RESID 23 (G): CA 44.442 44.442 46.165 -1.723 RESID 23 (G): H 7.606 7.606 7.915 -0.309 RESID 24 (D): N 120.643 120.643 121.220 -0.577 RESID 24 (D): HA 4.355 4.355 4.764 -0.409 RESID 24 (D): CA 51.040 51.040 54.092 -3.052 RESID 24 (D): CB 37.686 37.686 41.184 -3.498 RESID 24 (D): H 8.266 8.266 8.312 -0.046 RESID 25 (G): N 113.205 113.205 108.800 4.405 RESID 25 (G): CA 42.683 42.683 45.401 -2.718 RESID 25 (G): H 10.545 10.545 8.252 2.293 RESID 26 (T): N 112.852 112.852 111.144 1.708 RESID 26 (T): HA 5.170 5.170 5.155 0.015 RESID 26 (T): CA 56.954 56.954 59.553 -2.599 RESID 26 (T): CB 69.948 69.948 71.927 -1.979 RESID 26 (T): H 8.020 8.020 7.429 0.591 RESID 27 (I): N 127.005 127.005 117.570 9.435 RESID 27 (I): HA 3.827 3.827 4.524 -0.697 RESID 27 (I): CA 57.931 57.931 59.326 -1.395 RESID 27 (I): CB 37.230 37.230 39.712 -2.482 RESID 27 (I): H 9.689 9.689 7.958 1.731 RESID 28 (T): N 116.439 116.439 116.063 0.376 RESID 28 (T): HA 4.642 4.642 4.654 -0.012 RESID 28 (T): CA 56.612 56.612 61.613 -5.001 RESID 28 (T): CB 69.606 69.606 69.995 -0.389 RESID 28 (T): H 8.275 8.275 8.253 0.022 RESID 29 (T): N 113.287 113.287 117.822 -4.535 RESID 29 (T): HA 3.635 3.635 4.260 -0.625 RESID 29 (T): CA 63.845 63.845 63.321 0.524 RESID 29 (T): CB 65.616 65.616 68.918 -3.302 RESID 29 (T): H 9.054 9.054 8.694 0.360 RESID 30 (K): N 121.230 121.230 121.126 0.104 RESID 30 (K): HA 3.903 3.903 4.239 -0.336 RESID 30 (K): CA 56.465 56.465 58.532 -2.067 RESID 30 (K): CB 29.700 29.700 32.653 -2.953 RESID 30 (K): H 7.578 7.578 7.853 -0.275 RESID 31 (E): N 122.002 122.002 117.568 4.434 RESID 31 (E): HA 3.863 3.863 4.260 -0.397 RESID 31 (E): CA 57.149 57.149 57.502 -0.353 RESID 31 (E): CB 26.058 26.058 28.323 -2.264 RESID 31 (E): H 7.712 7.712 8.600 -0.888 RESID 32 (L): N 119.130 119.130 117.723 1.407 RESID 32 (L): HA 3.925 3.925 4.269 -0.344 RESID 32 (L): CA 55.529 55.529 56.706 -1.177 RESID 32 (L): CB 39.981 39.981 40.325 -0.344 RESID 32 (L): H 8.509 8.509 7.667 0.842 RESID 33 (G): N 103.747 103.747 103.752 -0.005 RESID 33 (G): CA 45.664 45.664 45.636 0.028 RESID 33 (G): H 8.388 8.388 8.047 0.341 RESID 34 (T): N 117.487 117.487 116.418 1.069 RESID 34 (T): HA 3.795 3.795 4.230 -0.435 RESID 34 (T): CA 64.285 64.285 63.298 0.987 RESID 34 (T): CB 66.186 66.186 68.379 -2.193 RESID 34 (T): H 7.935 7.935 7.782 0.153 RESID 35 (V): N 120.287 120.287 119.606 0.681 RESID 35 (V): H 7.089 7.089 7.331 -0.242 RESID 36 (M): N 117.816 117.816 118.954 -1.138 RESID 36 (M): HA 3.911 3.911 4.213 -0.302 RESID 36 (M): CA 57.101 57.101 58.832 -1.731 RESID 36 (M): CB 29.929 29.929 32.438 -2.509 RESID 36 (M): H 8.318 8.318 8.114 0.204 RESID 37 (R): N 117.706 117.706 118.759 -1.053 RESID 37 (R): HA 4.698 4.698 4.066 0.632 RESID 37 (R): CA 56.172 56.172 58.699 -2.527 RESID 37 (R): CB 27.084 27.084 29.918 -2.834 RESID 37 (R): H 8.233 8.233 7.918 0.315 RESID 38 (S): N 118.974 118.974 114.195 4.779 RESID 38 (S): HA 4.187 4.187 4.444 -0.257 RESID 38 (S): CA 59.251 59.251 60.414 -1.163 RESID 38 (S): CB 67.782 67.782 63.692 4.090 RESID 38 (S): H 7.874 7.874 7.610 0.264 RESID 39 (L): N 118.835 118.835 121.485 -2.650 RESID 39 (L): HA 4.139 4.139 4.614 -0.475 RESID 39 (L): CA 51.333 51.333 54.993 -3.660 RESID 39 (L): CB 39.638 39.638 41.996 -2.358 RESID 39 (L): H 7.248 7.248 7.655 -0.407 RESID 40 (G): N 104.990 104.990 106.043 -1.053 RESID 40 (G): CA 42.878 42.878 45.687 -2.809 RESID 40 (G): H 7.471 7.471 7.955 -0.484 RESID 41 (Q): N 118.032 118.032 118.737 -0.705 RESID 41 (Q): HA 4.370 4.370 4.637 -0.267 RESID 41 (Q): CA 51.187 51.187 54.243 -3.056 RESID 41 (Q): CB 30.618 30.618 31.435 -0.817 RESID 41 (Q): H 7.860 7.860 7.730 0.130 RESID 42 (N): N 115.671 115.671 117.686 -2.015 RESID 42 (N): HA 5.094 5.094 5.121 -0.027 RESID 42 (N): CA 48.694 48.694 50.943 -2.249 RESID 42 (N): CB 36.554 36.554 40.347 -3.793 RESID 42 (N): H 8.561 8.561 8.481 0.080 RESID 43 (P): HA 4.711 4.711 4.668 0.043 RESID 44 (T): N 113.509 113.509 116.085 -2.576 RESID 44 (T): HA 4.321 4.321 4.559 -0.238 RESID 44 (T): CA 57.638 57.638 60.547 -2.909 RESID 44 (T): CB 68.466 68.466 69.303 -0.837 RESID 44 (T): H 8.882 8.882 8.221 0.661 RESID 45 (E): N 120.506 120.506 128.181 -7.675 RESID 45 (E): HA 3.880 3.880 3.884 -0.004 RESID 45 (E): CA 57.101 57.101 60.035 -2.934 RESID 45 (E): CB 26.274 26.274 29.590 -3.317 RESID 45 (E): H 8.662 8.662 8.906 -0.244 RESID 46 (A): N 120.586 120.586 119.171 1.415 RESID 46 (A): HA 3.925 3.925 4.136 -0.211 RESID 46 (A): CA 52.311 52.311 54.314 -2.003 RESID 46 (A): CB 15.080 15.080 18.523 -3.443 RESID 46 (A): H 8.139 8.139 8.395 -0.256 RESID 47 (E): N 118.171 118.171 119.336 -1.165 RESID 47 (E): HA 3.876 3.876 4.124 -0.248 RESID 47 (E): CA 56.270 56.270 58.960 -2.690 RESID 47 (E): CB 26.286 26.286 29.816 -3.530 RESID 47 (E): H 7.597 7.597 7.428 0.169 RESID 48 (L): N 120.228 120.228 116.019 4.209 RESID 48 (L): HA 3.927 3.927 4.077 -0.150 RESID 48 (L): CA 55.048 55.048 58.389 -3.341 RESID 48 (L): CB 39.981 39.981 40.225 -0.244 RESID 48 (L): H 7.848 7.848 7.663 0.185 RESID 49 (Q): N 117.910 117.910 118.271 -0.361 RESID 49 (Q): HA 3.901 3.901 4.067 -0.166 RESID 49 (Q): CA 55.732 55.732 58.849 -3.117 RESID 49 (Q): CB 27.882 27.882 28.281 -0.399 RESID 49 (Q): H 8.037 8.037 8.124 -0.087 RESID 50 (D): N 119.284 119.284 118.190 1.094 RESID 50 (D): HA 4.157 4.157 4.542 -0.385 RESID 50 (D): CA 54.706 54.706 56.301 -1.595 RESID 50 (D): CB 37.572 37.572 40.825 -3.253 RESID 50 (D): H 8.010 8.010 7.794 0.216 RESID 51 (M): N 119.245 119.245 117.724 1.521 RESID 51 (M): HA 3.923 3.923 4.448 -0.525 RESID 51 (M): CA 56.563 56.563 56.175 0.388 RESID 51 (M): CB 29.478 29.478 34.283 -4.805 RESID 51 (M): H 7.614 7.614 7.360 0.254 RESID 52 (I): N 117.584 117.584 119.518 -1.934 RESID 52 (I): HA 3.328 3.328 3.694 -0.366 RESID 52 (I): CA 61.890 61.890 65.149 -3.259 RESID 52 (I): CB 34.494 34.494 37.832 -3.338 RESID 52 (I): H 7.514 7.514 8.820 -1.306 RESID 53 (N): N 117.126 117.126 118.150 -1.024 RESID 53 (N): HA 4.222 4.222 4.665 -0.443 RESID 53 (N): CA 53.093 53.093 55.971 -2.878 RESID 53 (N): CB 35.292 35.292 38.660 -3.368 RESID 53 (N): H 8.418 8.418 7.684 0.734 RESID 54 (E): N 116.380 116.380 117.502 -1.122 RESID 54 (E): HA 3.903 3.903 4.285 -0.382 RESID 54 (E): CA 56.123 56.123 58.121 -1.998 RESID 54 (E): CB 26.400 26.400 29.884 -3.484 RESID 54 (E): H 7.466 7.466 8.274 -0.808 RESID 55 (V): N 108.622 108.622 114.863 -6.241 RESID 55 (V): HA 4.314 4.314 4.256 0.058 RESID 55 (V): CA 58.176 58.176 62.947 -4.771 RESID 55 (V): CB 30.162 30.162 32.831 -2.669 RESID 55 (V): H 7.044 7.044 7.574 -0.530 RESID 56 (D): N 121.430 121.430 121.451 -0.021 RESID 56 (D): HA 4.390 4.390 4.515 -0.125 RESID 56 (D): CA 50.991 50.991 53.049 -2.058 RESID 56 (D): CB 36.896 36.896 38.618 -1.722 RESID 56 (D): H 7.561 7.561 8.019 -0.458 RESID 57 (A): N 131.840 131.840 125.754 6.086 RESID 57 (A): HA 4.053 4.053 4.162 -0.109 RESID 57 (A): CA 51.480 51.480 54.326 -2.846 RESID 57 (A): CB 16.793 16.793 19.235 -2.442 RESID 57 (A): H 8.357 8.357 8.161 0.196 RESID 58 (D): N 113.565 113.565 117.245 -3.680 RESID 58 (D): HA 4.490 4.490 4.738 -0.248 RESID 58 (D): CA 49.916 49.916 52.815 -2.898 RESID 58 (D): CB 36.774 36.774 41.096 -4.322 RESID 58 (D): H 7.985 7.985 8.111 -0.126 RESID 59 (G): N 108.187 108.187 108.870 -0.683 RESID 59 (G): CA 44.491 44.491 46.306 -1.815 RESID 59 (G): H 7.424 7.424 7.492 -0.068 RESID 60 (N): N 118.065 118.065 120.872 -2.807 RESID 60 (N): HA 4.446 4.446 4.715 -0.269 RESID 60 (N): CA 49.769 49.769 53.269 -3.500 RESID 60 (N): CB 36.554 36.554 38.675 -2.121 RESID 60 (N): H 7.919 7.919 8.446 -0.527 RESID 61 (G): N 113.247 113.247 107.351 5.896 RESID 61 (G): CA 42.878 42.878 46.570 -3.692 RESID 61 (G): H 10.485 10.485 8.718 1.767 RESID 62 (T): N 108.699 108.699 113.086 -4.387 RESID 62 (T): HA 4.580 4.580 4.554 0.026 RESID 62 (T): CA 56.661 56.661 61.045 -4.384 RESID 62 (T): H 7.511 7.511 7.788 -0.277 RESID 63 (I): N 122.834 122.834 119.962 2.872 RESID 63 (I): HA 5.054 5.054 4.397 0.657 RESID 63 (I): CA 57.101 57.101 59.395 -2.294 RESID 63 (I): CB 37.344 37.344 41.469 -4.125 RESID 63 (I): H 8.741 8.741 8.258 0.483 RESID 64 (D): N 127.818 127.818 119.982 7.836 RESID 64 (D): HA 5.238 5.238 5.235 0.003 RESID 64 (D): CA 49.378 49.378 52.037 -2.659 RESID 64 (D): CB 36.782 36.782 43.852 -7.071 RESID 64 (D): H 8.702 8.702 8.208 0.494 RESID 65 (F): N 118.653 118.653 119.602 -0.949 RESID 65 (F): HA 3.861 3.861 4.738 -0.877 RESID 65 (F): CA 60.717 60.717 63.245 -2.528 RESID 65 (F): CB 33.126 33.126 37.400 -4.274 RESID 65 (F): H 8.847 8.847 8.951 -0.104 RESID 67 (E): N 117.631 117.631 117.102 0.529 RESID 67 (E): HA 3.903 3.903 4.180 -0.277 RESID 67 (E): CA 56.337 56.337 58.573 -2.236 RESID 67 (E): CB 26.045 26.045 28.820 -2.776 RESID 67 (E): H 7.940 7.940 8.879 -0.939 RESID 68 (F): N 123.289 123.289 120.193 3.096 RESID 68 (F): HA 3.840 3.840 4.251 -0.411 RESID 68 (F): CA 58.727 58.727 60.632 -1.905 RESID 68 (F): CB 37.572 37.572 39.304 -1.732 RESID 68 (F): H 8.757 8.757 7.609 1.148 RESID 69 (L): N 118.867 118.867 118.796 0.071 RESID 69 (L): HA 3.245 3.245 4.001 -0.756 RESID 69 (L): CA 55.158 55.158 56.636 -1.478 RESID 69 (L): CB 38.256 38.256 42.003 -3.747 RESID 69 (L): H 8.403 8.403 7.886 0.517 RESID 70 (T): N 116.302 116.302 113.946 2.356 RESID 70 (T): HA 3.624 3.624 3.969 -0.345 RESID 70 (T): CA 63.843 63.843 65.344 -1.500 RESID 70 (T): CB 65.502 65.502 68.539 -3.037 RESID 70 (T): H 7.540 7.540 7.770 -0.230 RESID 71 (M): N 121.710 121.710 121.127 0.583 RESID 71 (M): HA 3.903 3.903 4.119 -0.216 RESID 71 (M): CA 56.303 56.303 57.393 -1.090 RESID 71 (M): CB 29.706 29.706 31.814 -2.108 RESID 71 (M): H 7.723 7.723 7.380 0.343 RESID 72 (M): N 116.535 116.535 117.689 -1.154 RESID 72 (M): HA 3.773 3.773 4.218 -0.445 RESID 72 (M): CA 53.307 53.307 57.717 -4.410 RESID 72 (M): CB 28.787 28.787 32.425 -3.639 RESID 72 (M): H 7.982 7.982 7.767 0.215 RESID 73 (A): N 121.584 121.584 122.725 -1.141 RESID 73 (A): HA 3.880 3.880 4.013 -0.133 RESID 73 (A): CA 52.095 52.095 54.519 -2.424 RESID 73 (A): CB 15.342 15.342 18.207 -2.865 RESID 73 (A): H 8.074 8.074 7.489 0.585 RESID 74 (R): N 115.784 115.784 117.228 -1.444 RESID 74 (R): HA 3.903 3.903 4.081 -0.178 RESID 74 (R): CA 55.731 55.731 58.461 -2.730 RESID 74 (R): CB 27.987 27.987 30.371 -2.384 RESID 74 (R): H 7.358 7.358 7.756 -0.398 RESID 75 (K): N 117.245 117.245 117.795 -0.550 RESID 75 (K): HA 3.949 3.949 4.266 -0.317 RESID 75 (K): CA 53.947 53.947 57.406 -3.458 RESID 75 (K): CB 26.400 26.400 32.279 -5.879 RESID 75 (K): H 7.640 7.640 7.825 -0.185 RESID 76 (M): N 117.971 117.971 120.264 -2.293 RESID 76 (M): HA 4.242 4.242 4.434 -0.192 RESID 76 (M): CA 53.947 53.947 53.156 0.791 RESID 76 (M): CB 29.478 29.478 31.005 -1.527 RESID 76 (M): H 7.794 7.794 7.652 0.142 RESID 77 (K): N 119.902 119.902 122.932 -3.030 RESID 77 (K): HA 4.152 4.152 4.383 -0.231 RESID 77 (K): CA 54.283 54.283 55.656 -1.373 RESID 77 (K): CB 29.478 29.478 30.344 -0.866 RESID 77 (K): H 7.622 7.622 7.636 -0.014 RESID 78 (D): N 119.146 119.146 119.844 -0.698 RESID 78 (D): HA 4.243 4.243 4.368 -0.125 RESID 78 (D): CA 52.061 52.061 54.963 -2.902 RESID 78 (D): H 7.991 7.991 7.949 0.042 RESID 79 (T): N 112.750 112.750 111.142 1.608 RESID 79 (T): HA 4.170 4.170 4.362 -0.192 RESID 79 (T): CA 59.030 59.030 61.668 -2.638 RESID 79 (T): CB 67.668 67.668 70.163 -2.495 RESID 79 (T): H 7.587 7.587 7.825 -0.238 RESID 80 (D): N 122.888 122.888 120.416 2.472 RESID 80 (D): HA 4.371 4.371 4.662 -0.291 RESID 80 (D): CA 50.850 50.850 54.589 -3.739 RESID 80 (D): CB 37.353 37.353 41.905 -4.552 RESID 80 (D): H 8.354 8.354 8.636 -0.282 RESID 81 (S): N 117.571 117.571 115.851 1.720 RESID 81 (S): HA 4.115 4.115 4.222 -0.107 RESID 81 (S): CA 57.717 57.717 61.295 -3.578 RESID 81 (S): CB 60.884 60.884 63.485 -2.601 RESID 81 (S): H 8.232 8.232 8.611 -0.379 RESID 82 (E): N 121.860 121.860 121.895 -0.035 RESID 82 (E): HA 3.883 3.883 4.043 -0.160 RESID 82 (E): CA 56.707 56.707 59.834 -3.127 RESID 82 (E): CB 29.592 29.592 29.217 0.375 RESID 82 (E): H 8.364 8.364 8.763 -0.399 RESID 83 (E): N 119.398 119.398 117.959 1.439 RESID 83 (E): HA 3.883 3.883 4.103 -0.220 RESID 83 (E): CA 56.606 56.606 59.185 -2.579 RESID 83 (E): CB 29.364 29.364 29.261 0.103 RESID 83 (E): H 8.032 8.032 8.808 -0.776 RESID 84 (E): N 118.279 118.279 118.714 -0.435 RESID 84 (E): HA 3.871 3.871 4.400 -0.529 RESID 84 (E): CA 56.606 56.606 57.993 -1.387 RESID 84 (E): CB 25.817 25.817 29.495 -3.679 RESID 84 (E): H 8.153 8.153 7.690 0.463 RESID 85 (I): N 120.970 120.970 120.647 0.323 RESID 85 (I): HA 3.612 3.612 3.852 -0.240 RESID 85 (I): CA 63.439 63.439 64.174 -0.735 RESID 85 (I): CB 34.608 34.608 38.366 -3.758 RESID 85 (I): H 7.927 7.927 8.123 -0.196 RESID 86 (R): N 121.766 121.766 118.870 2.896 RESID 86 (R): HA 4.008 4.008 4.167 -0.159 RESID 86 (R): CA 57.515 57.515 59.280 -1.765 RESID 86 (R): CB 26.856 26.856 30.136 -3.280 RESID 86 (R): H 8.233 8.233 8.440 -0.207 RESID 87 (E): N 118.369 118.369 118.830 -0.461 RESID 87 (E): HA 3.902 3.902 4.220 -0.318 RESID 87 (E): CA 56.606 56.606 58.035 -1.429 RESID 87 (E): CB 25.817 25.817 29.276 -3.459 RESID 87 (E): H 8.156 8.156 7.760 0.396 RESID 88 (A): N 120.337 120.337 120.157 0.180 RESID 88 (A): HA 3.949 3.949 4.514 -0.565 RESID 88 (A): CA 52.263 52.263 52.349 -0.086 RESID 88 (A): CB 15.080 15.080 19.811 -4.731 RESID 88 (A): H 7.877 7.877 7.621 0.256 RESID 89 (F): N 118.191 118.191 121.309 -3.118 RESID 89 (F): HA 3.115 3.115 4.132 -1.017 RESID 89 (F): CA 59.703 59.703 60.588 -0.885 RESID 89 (F): CB 36.774 36.774 39.842 -3.068 RESID 89 (F): H 8.459 8.459 7.682 0.777 RESID 90 (R): N 115.953 115.953 117.825 -1.872 RESID 90 (R): HA 3.905 3.905 4.383 -0.478 RESID 90 (R): CA 56.168 56.168 58.691 -2.523 RESID 90 (R): CB 27.654 27.654 29.820 -2.166 RESID 90 (R): H 7.764 7.764 7.912 -0.148 RESID 91 (V): N 118.202 118.202 118.145 0.057 RESID 91 (V): HA 3.285 3.285 3.865 -0.580 RESID 91 (V): CA 63.357 63.357 64.103 -0.746 RESID 91 (V): CB 28.444 28.444 31.371 -2.927 RESID 91 (V): H 7.229 7.229 7.653 -0.424 RESID 92 (F): N 112.447 112.447 118.743 -6.296 RESID 92 (F): HA 3.945 3.945 4.368 -0.423 RESID 92 (F): CA 58.029 58.029 58.532 -0.503 RESID 92 (F): CB 38.838 38.838 40.393 -1.555 RESID 92 (F): H 6.699 6.699 7.482 -0.783 RESID 93 (D): N 116.461 116.461 117.950 -1.489 RESID 93 (D): HA 4.476 4.476 4.433 0.043 RESID 93 (D): CA 49.525 49.525 53.694 -4.169 RESID 93 (D): CB 35.183 35.183 40.716 -5.533 RESID 93 (D): H 7.881 7.881 8.142 -0.261 RESID 94 (K): N 125.494 125.494 122.441 3.053 RESID 94 (K): HA 3.668 3.668 3.978 -0.310 RESID 94 (K): CA 55.976 55.976 59.310 -3.334 RESID 94 (K): CB 31.414 31.414 32.644 -1.230 RESID 94 (K): H 7.596 7.596 8.507 -0.911 RESID 95 (D): N 114.015 114.015 118.127 -4.112 RESID 95 (D): HA 4.415 4.415 4.588 -0.173 RESID 95 (D): CA 50.307 50.307 55.146 -4.839 RESID 95 (D): CB 36.774 36.774 42.233 -5.460 RESID 95 (D): H 8.097 8.097 7.838 0.259 RESID 96 (G): N 109.147 109.147 107.488 1.659 RESID 96 (G): CA 44.344 44.344 45.135 -0.791 RESID 96 (G): H 7.677 7.677 8.346 -0.669 RESID 97 (N): N 119.575 119.575 119.330 0.245 RESID 97 (N): HA 4.500 4.500 4.922 -0.422 RESID 97 (N): CA 49.916 49.916 52.577 -2.661 RESID 97 (N): CB 35.183 35.183 38.995 -3.812 RESID 97 (N): H 8.252 8.252 8.234 0.018 RESID 98 (G): N 112.465 112.465 105.942 6.523 RESID 98 (G): CA 42.292 42.292 45.887 -3.595 RESID 98 (G): H 10.462 10.462 8.435 2.027 RESID 99 (Y): N 116.256 116.256 118.011 -1.755 RESID 99 (Y): HA 4.882 4.882 4.900 -0.018 RESID 99 (Y): CA 53.582 53.582 56.847 -3.265 RESID 99 (Y): CB 39.981 39.981 41.923 -1.942 RESID 99 (Y): H 7.557 7.557 7.654 -0.097 RESID 100 (I): N 126.957 126.957 121.907 5.050 RESID 100 (I): HA 4.457 4.457 4.237 0.220 RESID 100 (I): CA 58.616 58.616 60.962 -2.346 RESID 100 (I): CB 36.432 36.432 39.917 -3.485 RESID 100 (I): H 9.972 9.972 9.052 0.920 RESID 101 (S): N 123.739 123.739 122.056 1.683 RESID 101 (S): HA 4.711 4.711 4.384 0.327 RESID 101 (S): CA 52.897 52.897 58.196 -5.299 RESID 101 (S): CB 64.134 64.134 64.152 -0.018 RESID 101 (S): H 8.844 8.844 8.657 0.187 RESID 102 (A): N 123.028 123.028 126.715 -3.687 RESID 102 (A): HA 3.711 3.711 4.132 -0.421 RESID 102 (A): CA 53.093 53.093 55.052 -1.959 RESID 102 (A): CB 15.114 15.114 18.998 -3.884 RESID 102 (A): H 9.178 9.178 8.652 0.526 RESID 103 (A): N 118.443 118.443 118.182 0.261 RESID 103 (A): HA 3.861 3.861 4.376 -0.515 RESID 103 (A): CA 52.409 52.409 53.042 -0.633 RESID 103 (A): CB 15.456 15.456 17.806 -2.350 RESID 103 (A): H 8.132 8.132 8.237 -0.105 RESID 104 (E): N 120.139 120.139 119.983 0.156 RESID 104 (E): HA 3.839 3.839 4.062 -0.223 RESID 104 (E): CA 56.563 56.563 59.255 -2.692 RESID 104 (E): CB 26.400 26.400 29.474 -3.074 RESID 104 (E): H 7.786 7.786 7.505 0.281 RESID 105 (L): N 121.545 121.545 119.093 2.452 RESID 105 (L): HA 3.902 3.902 3.807 0.095 RESID 105 (L): CA 55.732 55.732 57.714 -1.982 RESID 105 (L): CB 40.209 40.209 41.329 -1.120 RESID 105 (L): H 8.240 8.240 7.861 0.379 RESID 106 (R): N 118.625 118.625 118.456 0.169 RESID 106 (R): HA 3.839 3.839 3.923 -0.084 RESID 106 (R): CA 57.345 57.345 59.051 -1.706 RESID 106 (R): CB 30.390 30.390 29.345 1.045 RESID 106 (R): H 8.761 8.761 8.430 0.331 RESID 107 (H): N 119.052 119.052 118.457 0.595 RESID 107 (H): HA 3.902 3.902 4.331 -0.429 RESID 107 (H): CA 56.807 56.807 59.589 -2.782 RESID 107 (H): CB 27.198 27.198 30.264 -3.066 RESID 107 (H): H 7.946 7.946 7.347 0.599 RESID 108 (V): N 119.160 119.160 120.876 -1.716 RESID 108 (V): HA 3.442 3.442 3.648 -0.206 RESID 108 (V): CA 64.285 64.285 66.631 -2.346 RESID 108 (V): CB 28.908 28.908 31.836 -2.928 RESID 108 (V): H 7.736 7.736 8.522 -0.786 RESID 109 (M): N 115.333 115.333 116.535 -1.202 RESID 109 (M): HA 4.139 4.139 3.981 0.158 RESID 109 (M): CA 54.686 54.686 57.909 -3.223 RESID 109 (M): CB 29.706 29.706 31.054 -1.348 RESID 109 (M): H 8.074 8.074 8.814 -0.740 RESID 110 (T): N 116.714 116.714 114.599 2.115 RESID 110 (T): HA 3.935 3.935 4.100 -0.165 RESID 110 (T): CA 63.845 63.845 65.847 -2.002 RESID 110 (T): CB 66.072 66.072 68.440 -2.368 RESID 110 (T): H 8.515 8.515 7.526 0.989 RESID 111 (N): N 123.784 123.784 119.759 4.025 RESID 111 (N): HA 4.242 4.242 4.528 -0.286 RESID 111 (N): CA 53.093 53.093 55.181 -2.088 RESID 111 (N): CB 35.292 35.292 38.153 -2.861 RESID 111 (N): H 7.890 7.890 7.514 0.376 RESID 112 (L): N 118.227 118.227 116.367 1.860 RESID 112 (L): HA 4.115 4.115 4.178 -0.063 RESID 112 (L): CA 52.653 52.653 54.572 -1.919 RESID 112 (L): CB 39.738 39.738 42.040 -2.302 RESID 112 (L): H 7.621 7.621 7.635 -0.014 RESID 113 (G): N 106.787 106.787 105.973 0.814 RESID 113 (G): CA 42.536 42.536 44.858 -2.322 RESID 113 (G): H 7.701 7.701 7.484 0.217 RESID 114 (E): N 120.288 120.288 120.166 0.122 RESID 114 (E): HA 4.242 4.242 4.536 -0.294 RESID 114 (E): CA 52.067 52.067 53.860 -1.793 RESID 114 (E): CB 26.616 26.616 30.735 -4.119 RESID 114 (E): H 7.864 7.864 8.116 -0.252 RESID 115 (K): N 124.987 124.987 126.693 -1.706 RESID 115 (K): HA 4.223 4.223 4.348 -0.125 RESID 115 (K): CA 52.848 52.848 56.533 -3.686 RESID 115 (K): CB 30.957 30.957 32.099 -1.142 RESID 115 (K): H 8.491 8.491 8.560 -0.069 RESID 116 (L): N 124.912 124.912 126.196 -1.284 RESID 116 (L): HA 4.712 4.712 4.741 -0.029 RESID 116 (L): CA 51.089 51.089 53.376 -2.287 RESID 116 (L): CB 42.588 42.588 45.253 -2.665 RESID 116 (L): H 7.978 7.978 8.086 -0.108 RESID 117 (T): N 114.220 114.220 113.879 0.341 RESID 117 (T): HA 4.302 4.302 4.465 -0.163 RESID 117 (T): CA 57.834 57.834 60.469 -2.635 RESID 117 (T): CB 68.580 68.580 70.361 -1.781 RESID 117 (T): H 9.093 9.093 8.094 0.999 RESID 118 (D): N 120.925 120.925 122.001 -1.076 RESID 118 (D): HA 4.058 4.058 4.257 -0.199 RESID 118 (D): CA 55.243 55.243 57.876 -2.633 RESID 118 (D): CB 37.002 37.002 40.815 -3.813 RESID 118 (D): H 8.764 8.764 8.742 0.022 RESID 119 (E): N 119.395 119.395 118.097 1.298 RESID 119 (E): HA 3.927 3.927 4.001 -0.074 RESID 119 (E): CA 57.149 57.149 59.133 -1.984 RESID 119 (E): CB 25.931 25.931 28.980 -3.049 RESID 119 (E): H 8.509 8.509 8.657 -0.148 RESID 120 (E): N 119.909 119.909 118.482 1.427 RESID 120 (E): HA 3.896 3.896 4.179 -0.283 RESID 120 (E): CA 56.319 56.319 58.569 -2.250 RESID 120 (E): CB 25.830 25.830 29.736 -3.906 RESID 120 (E): H 7.585 7.585 7.730 -0.145 RESID 121 (V): N 122.092 122.092 116.583 5.509 RESID 121 (V): HA 3.442 3.442 3.946 -0.504 RESID 121 (V): CA 64.090 64.090 64.952 -0.862 RESID 121 (V): CB 28.680 28.680 31.049 -2.369 RESID 121 (V): H 7.849 7.849 7.199 0.650 RESID 122 (D): N 120.167 120.167 121.447 -1.280 RESID 122 (D): HA 4.157 4.157 4.283 -0.126 RESID 122 (D): CA 54.901 54.901 58.505 -3.604 RESID 122 (D): CB 37.572 37.572 40.965 -3.393 RESID 122 (D): H 7.912 7.912 8.676 -0.764 RESID 123 (E): N 119.087 119.087 118.528 0.559 RESID 123 (E): HA 3.896 3.896 4.137 -0.241 RESID 123 (E): CA 56.612 56.612 58.892 -2.280 RESID 123 (E): CB 26.172 26.172 29.663 -3.491 RESID 123 (E): H 7.839 7.839 7.724 0.115 RESID 124 (M): N 118.897 118.897 117.757 1.140 RESID 124 (M): HA 3.867 3.867 4.271 -0.404 RESID 124 (M): CA 56.905 56.905 59.062 -2.158 RESID 124 (M): CB 29.250 29.250 33.197 -3.946 RESID 124 (M): H 7.433 7.433 7.407 0.026 RESID 125 (I): N 118.001 118.001 114.234 3.767 RESID 125 (I): HA 3.380 3.380 4.151 -0.771 RESID 125 (I): CA 60.131 60.131 63.227 -3.096 RESID 125 (I): CB 33.240 33.240 37.955 -4.715 RESID 125 (I): H 7.658 7.658 8.403 -0.745 RESID 126 (R): N 117.720 117.720 120.471 -2.751 RESID 126 (R): HA 3.883 3.883 4.004 -0.121 RESID 126 (R): CA 56.673 56.673 59.572 -2.899 RESID 126 (R): CB 29.478 29.478 30.269 -0.791 RESID 126 (R): H 7.974 7.974 8.175 -0.201 RESID 127 (E): N 117.050 117.050 116.622 0.428 RESID 127 (E): HA 3.967 3.967 4.251 -0.284 RESID 127 (E): CA 56.319 56.319 58.265 -1.946 RESID 127 (E): CB 26.286 26.286 29.691 -3.405 RESID 127 (E): H 7.635 7.635 7.719 -0.084 RESID 128 (A): N 116.966 116.966 120.600 -3.634 RESID 128 (A): HA 4.500 4.500 4.394 0.106 RESID 128 (A): CA 48.205 48.205 52.248 -4.043 RESID 128 (A): CB 20.105 20.105 20.373 -0.268 RESID 128 (A): H 7.155 7.155 7.377 -0.222 RESID 129 (D): N 118.033 118.033 119.276 -1.243 RESID 129 (D): HA 4.351 4.351 4.917 -0.566 RESID 129 (D): CA 51.822 51.822 53.148 -1.326 RESID 129 (D): CB 37.686 37.686 41.887 -4.201 RESID 129 (D): H 7.806 7.806 7.660 0.146 RESID 130 (I): N 127.927 127.927 121.900 6.027 RESID 130 (I): HA 3.797 3.797 4.142 -0.345 RESID 130 (I): CA 60.522 60.522 62.764 -2.242 RESID 130 (I): CB 36.090 36.090 38.075 -1.985 RESID 130 (I): H 8.115 8.115 8.540 -0.425 RESID 131 (D): N 116.634 116.634 119.531 -2.897 RESID 131 (D): HA 4.343 4.343 4.741 -0.398 RESID 131 (D): CA 51.187 51.187 53.473 -2.286 RESID 131 (D): CB 37.468 37.468 41.230 -3.762 RESID 131 (D): H 8.202 8.202 7.940 0.262 RESID 132 (G): N 108.586 108.586 109.035 -0.449 RESID 132 (G): CA 44.638 44.638 46.022 -1.384 RESID 132 (G): H 7.535 7.535 7.460 0.075 RESID 133 (D): N 120.377 120.377 120.274 0.103 RESID 133 (D): HA 4.351 4.351 4.575 -0.224 RESID 133 (D): CA 50.942 50.942 54.655 -3.713 RESID 133 (D): CB 37.458 37.458 41.256 -3.798 RESID 133 (D): H 8.215 8.215 8.824 -0.609 RESID 134 (G): N 112.226 112.226 107.192 5.034 RESID 134 (G): CA 43.122 43.122 45.328 -2.206 RESID 134 (G): H 9.971 9.971 8.536 1.435 RESID 135 (Q): N 115.229 115.229 117.218 -1.989 RESID 135 (Q): HA 4.131 4.131 4.851 -0.720 RESID 135 (Q): CA 50.454 50.454 54.650 -4.196 RESID 135 (Q): CB 30.614 30.614 34.025 -3.411 RESID 135 (Q): H 7.835 7.835 7.530 0.305 RESID 136 (V): N 125.238 125.238 122.360 2.878 RESID 136 (V): HA 5.096 5.096 4.515 0.581 RESID 136 (V): CA 58.713 58.713 61.094 -2.381 RESID 136 (V): CB 31.416 31.416 33.476 -2.060 RESID 136 (V): H 8.958 8.958 9.071 -0.113 RESID 137 (N): N 129.058 129.058 125.752 3.306 RESID 137 (N): HA 5.226 5.226 4.902 0.324 RESID 137 (N): CA 48.352 48.352 51.895 -3.543 RESID 137 (N): CB 35.640 35.640 39.058 -3.418 RESID 137 (N): H 9.435 9.435 8.648 0.787 RESID 138 (Y): N 118.627 118.627 117.678 0.949 RESID 138 (Y): HA 3.192 3.192 4.301 -1.109 RESID 138 (Y): CA 59.669 59.669 60.890 -1.221 RESID 138 (Y): CB 37.572 37.572 37.390 0.182 RESID 138 (Y): H 8.146 8.146 7.798 0.348 RESID 139 (E): N 118.701 118.701 119.593 -0.892 RESID 139 (E): HA 3.511 3.511 3.878 -0.367 RESID 139 (E): CA 57.540 57.540 59.149 -1.609 RESID 139 (E): CB 26.274 26.274 28.925 -2.651 RESID 139 (E): H 7.974 7.974 7.673 0.301 RESID 140 (E): N 119.774 119.774 119.042 0.732 RESID 140 (E): HA 3.911 3.911 4.143 -0.232 RESID 140 (E): CA 56.025 56.025 58.891 -2.866 RESID 140 (E): CB 26.274 26.274 29.654 -3.380 RESID 140 (E): H 8.676 8.676 7.670 1.006 RESID 141 (F): N 124.074 124.074 120.464 3.610 RESID 141 (F): HA 3.647 3.647 4.132 -0.485 RESID 141 (F): CA 59.447 59.447 61.161 -1.714 RESID 141 (F): CB 37.686 37.686 39.131 -1.445 RESID 141 (F): H 8.507 8.507 7.659 0.848 RESID 142 (V): N 119.203 119.203 114.695 4.508 RESID 142 (V): HA 2.958 2.958 3.139 -0.181 RESID 142 (V): CA 64.432 64.432 65.388 -0.955 RESID 142 (V): CB 28.908 28.908 30.330 -1.422 RESID 142 (V): H 8.639 8.639 7.261 1.378 RESID 143 (Q): N 120.173 120.173 120.502 -0.329 RESID 143 (Q): HA 3.671 3.671 3.935 -0.264 RESID 143 (Q): CA 56.514 56.514 58.840 -2.326 RESID 143 (Q): CB 25.246 25.246 28.574 -3.328 RESID 143 (Q): H 7.818 7.818 7.376 0.442 RESID 144 (M): N 118.573 118.573 115.559 3.014 RESID 144 (M): HA 3.882 3.882 4.268 -0.386 RESID 144 (M): CA 55.683 55.683 57.573 -1.890 RESID 144 (M): CB 28.110 28.110 32.986 -4.876 RESID 144 (M): H 7.403 7.403 8.156 -0.753 RESID 145 (M): N 114.053 114.053 117.154 -3.101 RESID 145 (M): HA 3.940 3.940 4.201 -0.261 RESID 145 (M): CA 53.630 53.630 58.444 -4.814 RESID 145 (M): CB 29.592 29.592 32.494 -2.902 RESID 145 (M): H 7.534 7.534 7.222 0.312 RESID 146 (T): N 109.275 109.275 115.976 -6.701 RESID 146 (T): HA 4.175 4.175 4.101 0.074 RESID 146 (T): CA 59.251 59.251 64.464 -5.213 RESID 146 (T): CB 67.896 67.896 69.239 -1.343 RESID 146 (T): H 7.554 7.554 7.998 -0.444 RESID 147 (A): N 126.913 126.913 122.452 4.461 RESID 147 (A): HA 4.117 4.117 4.600 -0.483 RESID 147 (A): CA 50.307 50.307 51.517 -1.210 RESID 147 (A): CB 16.336 16.336 20.094 -3.758 RESID 147 (A): H 7.406 7.406 7.380 0.026 N HA C CA CB H RESID 3 (Q): -0.076 -0.417 ----- -2.558 -0.291 -0.205 RESID 4 (L): 0.583 -0.502 ----- -3.951 -2.831 -0.488 RESID 5 (T): 0.294 0.063 ----- -6.452 -0.361 0.670 RESID 6 (E): -0.982 -0.381 ----- -2.176 -0.097 0.143 RESID 7 (E): 0.618 -0.233 ----- -1.976 -2.992 -0.020 RESID 8 (Q): 2.370 -0.300 ----- -2.386 -2.463 -0.315 RESID 9 (I): 2.591 -0.701 ----- 3.354 -2.412 0.649 RESID 10 (A): -1.384 -0.355 ----- -1.499 -3.666 -0.008 RESID 11 (E): 0.509 -0.274 ----- -1.448 -3.299 -0.339 RESID 12 (F): 0.007 0.441 ----- -5.156 -4.323 0.762 RESID 13 (K): 5.130 -0.455 ----- -0.711 -2.581 1.011 RESID 14 (E): 2.530 -0.550 ----- -0.936 -3.852 -0.496 RESID 15 (A): 0.869 -0.259 ----- -1.918 -3.960 -0.032 RESID 16 (F): 0.396 -0.954 ----- -0.870 -2.610 0.316 RESID 17 (S): 0.450 -0.233 ----- -1.014 -2.258 -0.559 RESID 18 (L): 0.632 -0.487 ----- -2.703 -2.791 0.026 RESID 19 (F): 1.271 -0.411 ----- -2.399 -5.960 -0.497 RESID 20 (D): -2.510 0.048 ----- -3.272 -1.587 0.016 RESID 21 (K): 5.807 -0.388 ----- -1.546 -1.784 -0.031 RESID 22 (D): -5.079 -0.185 ----- -5.104 -4.646 0.105 RESID 23 (G): 0.936 ----- ----- -1.723 ----- -0.309 RESID 24 (D): -0.577 -0.409 ----- -3.052 -3.498 -0.046 RESID 25 (G): 4.405 ----- ----- -2.718 ----- 2.293 RESID 26 (T): 1.708 0.015 ----- -2.599 -1.979 0.591 RESID 27 (I): 9.435 -0.697 ----- -1.395 -2.482 1.731 RESID 28 (T): 0.376 -0.012 ----- -5.001 -0.389 0.022 RESID 29 (T): -4.535 -0.625 ----- 0.524 -3.302 0.360 RESID 30 (K): 0.104 -0.336 ----- -2.067 -2.953 -0.275 RESID 31 (E): 4.434 -0.397 ----- -0.353 -2.264 -0.888 RESID 32 (L): 1.407 -0.344 ----- -1.177 -0.344 0.842 RESID 33 (G): -0.005 ----- ----- 0.028 ----- 0.341 RESID 34 (T): 1.069 -0.435 ----- 0.987 -2.193 0.153 RESID 35 (V): 0.681 ----- ----- ----- ----- -0.242 RESID 36 (M): -1.138 -0.302 ----- -1.731 -2.509 0.204 RESID 37 (R): -1.053 0.632 ----- -2.527 -2.834 0.315 RESID 38 (S): 4.779 -0.257 ----- -1.163 4.090 0.264 RESID 39 (L): -2.650 -0.475 ----- -3.660 -2.358 -0.407 RESID 40 (G): -1.053 ----- ----- -2.809 ----- -0.484 RESID 41 (Q): -0.705 -0.267 ----- -3.056 -0.817 0.130 RESID 42 (N): -2.015 -0.027 ----- -2.249 -3.793 0.080 RESID 43 (P): ----- 0.043 ----- ----- ----- ----- RESID 44 (T): -2.576 -0.238 ----- -2.909 -0.837 0.661 RESID 45 (E): -7.675 -0.004 ----- -2.934 -3.317 -0.244 RESID 46 (A): 1.415 -0.211 ----- -2.003 -3.443 -0.256 RESID 47 (E): -1.165 -0.248 ----- -2.690 -3.530 0.169 RESID 48 (L): 4.209 -0.150 ----- -3.341 -0.244 0.185 RESID 49 (Q): -0.361 -0.166 ----- -3.117 -0.399 -0.087 RESID 50 (D): 1.094 -0.385 ----- -1.595 -3.253 0.216 RESID 51 (M): 1.521 -0.525 ----- 0.388 -4.805 0.254 RESID 52 (I): -1.934 -0.366 ----- -3.259 -3.338 -1.306 RESID 53 (N): -1.024 -0.443 ----- -2.878 -3.368 0.734 RESID 54 (E): -1.122 -0.382 ----- -1.998 -3.484 -0.808 RESID 55 (V): -6.241 0.058 ----- -4.771 -2.669 -0.530 RESID 56 (D): -0.021 -0.125 ----- -2.058 -1.722 -0.458 RESID 57 (A): 6.086 -0.109 ----- -2.846 -2.442 0.196 RESID 58 (D): -3.680 -0.248 ----- -2.898 -4.322 -0.126 RESID 59 (G): -0.683 ----- ----- -1.815 ----- -0.068 RESID 60 (N): -2.807 -0.269 ----- -3.500 -2.121 -0.527 RESID 61 (G): 5.896 ----- ----- -3.692 ----- 1.767 RESID 62 (T): -4.387 0.026 ----- -4.384 ----- -0.277 RESID 63 (I): 2.872 0.657 ----- -2.294 -4.125 0.483 RESID 64 (D): 7.836 0.003 ----- -2.659 -7.071 0.494 RESID 65 (F): -0.949 -0.877 ----- -2.528 -4.274 -0.104 RESID 67 (E): 0.529 -0.277 ----- -2.236 -2.776 -0.939 RESID 68 (F): 3.096 -0.411 ----- -1.905 -1.732 1.148 RESID 69 (L): 0.071 -0.756 ----- -1.478 -3.747 0.517 RESID 70 (T): 2.356 -0.345 ----- -1.500 -3.037 -0.230 RESID 71 (M): 0.583 -0.216 ----- -1.090 -2.108 0.343 RESID 72 (M): -1.154 -0.445 ----- -4.410 -3.639 0.215 RESID 73 (A): -1.141 -0.133 ----- -2.424 -2.865 0.585 RESID 74 (R): -1.444 -0.178 ----- -2.730 -2.384 -0.398 RESID 75 (K): -0.550 -0.317 ----- -3.458 -5.879 -0.185 RESID 76 (M): -2.293 -0.192 ----- 0.791 -1.527 0.142 RESID 77 (K): -3.030 -0.231 ----- -1.373 -0.866 -0.014 RESID 78 (D): -0.698 -0.125 ----- -2.902 ----- 0.042 RESID 79 (T): 1.608 -0.192 ----- -2.638 -2.495 -0.238 RESID 80 (D): 2.472 -0.291 ----- -3.739 -4.552 -0.282 RESID 81 (S): 1.720 -0.107 ----- -3.578 -2.601 -0.379 RESID 82 (E): -0.035 -0.160 ----- -3.127 0.375 -0.399 RESID 83 (E): 1.439 -0.220 ----- -2.579 0.103 -0.776 RESID 84 (E): -0.435 -0.529 ----- -1.387 -3.679 0.463 RESID 85 (I): 0.323 -0.240 ----- -0.735 -3.758 -0.196 RESID 86 (R): 2.896 -0.159 ----- -1.765 -3.280 -0.207 RESID 87 (E): -0.461 -0.318 ----- -1.429 -3.459 0.396 RESID 88 (A): 0.180 -0.565 ----- -0.086 -4.731 0.256 RESID 89 (F): -3.118 -1.017 ----- -0.885 -3.068 0.777 RESID 90 (R): -1.872 -0.478 ----- -2.523 -2.166 -0.148 RESID 91 (V): 0.057 -0.580 ----- -0.746 -2.927 -0.424 RESID 92 (F): -6.296 -0.423 ----- -0.503 -1.555 -0.783 RESID 93 (D): -1.489 0.043 ----- -4.169 -5.533 -0.261 RESID 94 (K): 3.053 -0.310 ----- -3.334 -1.230 -0.911 RESID 95 (D): -4.112 -0.173 ----- -4.839 -5.460 0.259 RESID 96 (G): 1.659 ----- ----- -0.791 ----- -0.669 RESID 97 (N): 0.245 -0.422 ----- -2.661 -3.812 0.018 RESID 98 (G): 6.523 ----- ----- -3.595 ----- 2.027 RESID 99 (Y): -1.755 -0.018 ----- -3.265 -1.942 -0.097 RESID 100 (I): 5.050 0.220 ----- -2.346 -3.485 0.920 RESID 101 (S): 1.683 0.327 ----- -5.299 -0.018 0.187 RESID 102 (A): -3.687 -0.421 ----- -1.959 -3.884 0.526 RESID 103 (A): 0.261 -0.515 ----- -0.633 -2.350 -0.105 RESID 104 (E): 0.156 -0.223 ----- -2.692 -3.074 0.281 RESID 105 (L): 2.452 0.095 ----- -1.982 -1.120 0.379 RESID 106 (R): 0.169 -0.084 ----- -1.706 1.045 0.331 RESID 107 (H): 0.595 -0.429 ----- -2.782 -3.066 0.599 RESID 108 (V): -1.716 -0.206 ----- -2.346 -2.928 -0.786 RESID 109 (M): -1.202 0.158 ----- -3.223 -1.348 -0.740 RESID 110 (T): 2.115 -0.165 ----- -2.002 -2.368 0.989 RESID 111 (N): 4.025 -0.286 ----- -2.088 -2.861 0.376 RESID 112 (L): 1.860 -0.063 ----- -1.919 -2.302 -0.014 RESID 113 (G): 0.814 ----- ----- -2.322 ----- 0.217 RESID 114 (E): 0.122 -0.294 ----- -1.793 -4.119 -0.252 RESID 115 (K): -1.706 -0.125 ----- -3.686 -1.142 -0.069 RESID 116 (L): -1.284 -0.029 ----- -2.287 -2.665 -0.108 RESID 117 (T): 0.341 -0.163 ----- -2.635 -1.781 0.999 RESID 118 (D): -1.076 -0.199 ----- -2.633 -3.813 0.022 RESID 119 (E): 1.298 -0.074 ----- -1.984 -3.049 -0.148 RESID 120 (E): 1.427 -0.283 ----- -2.250 -3.906 -0.145 RESID 121 (V): 5.509 -0.504 ----- -0.862 -2.369 0.650 RESID 122 (D): -1.280 -0.126 ----- -3.604 -3.393 -0.764 RESID 123 (E): 0.559 -0.241 ----- -2.280 -3.491 0.115 RESID 124 (M): 1.140 -0.404 ----- -2.158 -3.946 0.026 RESID 125 (I): 3.767 -0.771 ----- -3.096 -4.715 -0.745 RESID 126 (R): -2.751 -0.121 ----- -2.899 -0.791 -0.201 RESID 127 (E): 0.428 -0.284 ----- -1.946 -3.405 -0.084 RESID 128 (A): -3.634 0.106 ----- -4.043 -0.268 -0.222 RESID 129 (D): -1.243 -0.566 ----- -1.326 -4.201 0.146 RESID 130 (I): 6.027 -0.345 ----- -2.242 -1.985 -0.425 RESID 131 (D): -2.897 -0.398 ----- -2.286 -3.762 0.262 RESID 132 (G): -0.449 ----- ----- -1.384 ----- 0.075 RESID 133 (D): 0.103 -0.224 ----- -3.713 -3.798 -0.609 RESID 134 (G): 5.034 ----- ----- -2.206 ----- 1.435 RESID 135 (Q): -1.989 -0.720 ----- -4.196 -3.411 0.305 RESID 136 (V): 2.878 0.581 ----- -2.381 -2.060 -0.113 RESID 137 (N): 3.306 0.324 ----- -3.543 -3.418 0.787 RESID 138 (Y): 0.949 -1.109 ----- -1.221 0.182 0.348 RESID 139 (E): -0.892 -0.367 ----- -1.609 -2.651 0.301 RESID 140 (E): 0.732 -0.232 ----- -2.866 -3.380 1.006 RESID 141 (F): 3.610 -0.485 ----- -1.714 -1.445 0.848 RESID 142 (V): 4.508 -0.181 ----- -0.955 -1.422 1.378 RESID 143 (Q): -0.329 -0.264 ----- -2.326 -3.328 0.442 RESID 144 (M): 3.014 -0.386 ----- -1.890 -4.876 -0.753 RESID 145 (M): -3.101 -0.261 ----- -4.814 -2.902 0.312 RESID 146 (T): -6.701 0.074 ----- -5.213 -1.343 -0.444 RESID 147 (A): 4.461 -0.483 ----- -1.210 -3.758 0.026 DATA CS_STAT_INFO N RMS: 2.874 ppm Count: 144 Average Difference: -0.395 +/- 2.857 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 155 Average Difference: 0.209 +/- 0.308 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: 2.700 ppm Count: 143 Average Difference: 2.340 +/- 1.353 ppm DATA CS_STAT_INFO CB RMS: 3.088 ppm Count: 129 Average Difference: 2.680 +/- 1.540 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 144 Average Difference: -0.091 +/- 0.587 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.378 120.378 121.924 -1.546 RESID 2 (D): HA 4.585 4.585 4.823 -0.238 RESID 2 (D): CA 51.960 51.960 53.840 -1.880 RESID 2 (D): H 8.506 8.506 8.401 0.105 RESID 3 (Q): N 119.707 119.707 120.414 -0.707 RESID 3 (Q): HA 4.212 4.212 4.588 -0.376 RESID 3 (Q): CA 52.735 52.735 55.526 -2.791 RESID 3 (Q): CB 31.074 31.074 30.451 0.623 RESID 3 (Q): H 8.208 8.208 8.495 -0.287 RESID 4 (L): N 123.069 123.069 122.779 0.290 RESID 4 (L): HA 4.140 4.140 4.547 -0.407 RESID 4 (L): CA 51.658 51.658 55.201 -3.543 RESID 4 (L): CB 39.624 39.624 42.925 -3.301 RESID 4 (L): H 8.181 8.181 8.617 -0.436 RESID 5 (T): N 112.909 112.909 111.668 1.241 RESID 5 (T): HA 4.322 4.322 4.584 -0.262 RESID 5 (T): CA 57.687 57.687 61.132 -3.445 RESID 5 (T): CB 68.580 68.580 70.839 -2.259 RESID 5 (T): H 8.607 8.607 7.795 0.812 RESID 6 (E): N 120.224 120.224 126.285 -6.061 RESID 6 (E): HA 3.825 3.825 3.902 -0.077 RESID 6 (E): CA 57.247 57.247 59.358 -2.111 RESID 6 (E): CB 29.136 29.136 29.163 -0.027 RESID 6 (E): H 8.877 8.877 9.101 -0.224 RESID 7 (E): N 119.350 119.350 115.893 3.457 RESID 7 (E): HA 3.917 3.917 4.104 -0.187 RESID 7 (E): CA 57.198 57.198 57.986 -0.788 RESID 7 (E): CB 26.274 26.274 28.901 -2.627 RESID 7 (E): H 8.524 8.524 8.523 0.001 RESID 8 (Q): N 119.917 119.917 117.709 2.208 RESID 8 (Q): HA 3.903 3.903 4.196 -0.293 RESID 8 (Q): CA 55.976 55.976 57.959 -1.982 RESID 8 (Q): CB 26.400 26.400 29.955 -3.555 RESID 8 (Q): H 7.603 7.603 7.758 -0.155 RESID 9 (I): N 119.503 119.503 110.635 8.868 RESID 9 (I): HA 3.639 3.639 4.596 -0.957 RESID 9 (I): CA 63.796 63.796 60.534 3.262 RESID 9 (I): CB 35.178 35.178 38.773 -3.595 RESID 9 (I): H 8.260 8.260 7.550 0.710 RESID 10 (A): N 121.044 121.044 124.459 -3.415 RESID 10 (A): HA 3.961 3.961 4.316 -0.355 RESID 10 (A): CA 52.702 52.702 54.304 -1.602 RESID 10 (A): CB 15.114 15.114 19.216 -4.102 RESID 10 (A): H 7.840 7.840 7.804 0.036 RESID 11 (E): N 119.113 119.113 119.189 -0.076 RESID 11 (E): HA 3.908 3.908 4.371 -0.463 RESID 11 (E): CA 56.563 56.563 57.749 -1.186 RESID 11 (E): CB 26.400 26.400 29.537 -3.137 RESID 11 (E): H 7.635 7.635 8.484 -0.849 RESID 12 (F): N 119.574 119.574 119.408 0.166 RESID 12 (F): HA 4.786 4.786 4.280 0.506 RESID 12 (F): CA 56.954 56.954 61.530 -4.576 RESID 12 (F): CB 35.064 35.064 39.393 -4.329 RESID 12 (F): H 8.441 8.441 8.289 0.152 RESID 13 (K): N 123.454 123.454 119.174 4.280 RESID 13 (K): HA 3.903 3.903 4.423 -0.520 RESID 13 (K): CA 57.296 57.296 58.150 -0.854 RESID 13 (K): CB 29.592 29.592 32.236 -2.644 RESID 13 (K): H 9.103 9.103 8.010 1.093 RESID 14 (E): N 119.525 119.525 117.802 1.723 RESID 14 (E): HA 3.911 3.911 4.331 -0.420 RESID 14 (E): CA 56.465 56.465 56.975 -0.510 RESID 14 (E): CB 26.502 26.502 30.527 -4.025 RESID 14 (E): H 7.667 7.667 8.188 -0.521 RESID 15 (A): N 121.983 121.983 122.504 -0.521 RESID 15 (A): HA 3.961 3.961 4.123 -0.162 RESID 15 (A): CA 52.751 52.751 54.315 -1.563 RESID 15 (A): CB 15.228 15.228 18.676 -3.448 RESID 15 (A): H 7.816 7.816 8.021 -0.205 RESID 16 (F): N 118.874 118.874 119.990 -1.116 RESID 16 (F): HA 3.095 3.095 4.112 -1.017 RESID 16 (F): CA 59.544 59.544 60.172 -0.628 RESID 16 (F): CB 36.774 36.774 39.080 -2.306 RESID 16 (F): H 8.764 8.764 7.958 0.806 RESID 17 (S): N 111.578 111.578 113.231 -1.653 RESID 17 (S): HA 3.979 3.979 4.360 -0.381 RESID 17 (S): CA 58.567 58.567 60.127 -1.560 RESID 17 (S): CB 60.600 60.600 62.882 -2.281 RESID 17 (S): H 7.825 7.825 8.470 -0.645 RESID 18 (L): N 121.167 121.167 120.627 0.540 RESID 18 (L): HA 3.947 3.947 3.926 0.020 RESID 18 (L): CA 54.608 54.608 57.457 -2.849 RESID 18 (L): CB 39.638 39.638 42.021 -2.383 RESID 18 (L): H 7.240 7.240 7.332 -0.092 RESID 19 (F): N 114.405 114.405 112.778 1.627 RESID 19 (F): HA 3.911 3.911 4.299 -0.388 RESID 19 (F): CA 57.247 57.247 58.688 -1.441 RESID 19 (F): CB 33.810 33.810 39.758 -5.948 RESID 19 (F): H 7.090 7.090 7.166 -0.076 RESID 20 (D): N 115.823 115.823 119.995 -4.172 RESID 20 (D): HA 4.476 4.476 4.420 0.056 RESID 20 (D): CA 49.476 49.476 53.776 -4.300 RESID 20 (D): CB 36.782 36.782 39.106 -2.324 RESID 20 (D): H 7.662 7.662 7.950 -0.288 RESID 21 (K): N 124.906 124.906 121.033 3.873 RESID 21 (K): HA 3.786 3.786 4.119 -0.333 RESID 21 (K): CA 56.025 56.025 57.408 -1.383 RESID 21 (K): CB 29.700 29.700 32.442 -2.742 RESID 21 (K): H 7.539 7.539 7.931 -0.392 RESID 22 (D): N 113.550 113.550 118.008 -4.458 RESID 22 (D): HA 4.431 4.431 4.613 -0.182 RESID 22 (D): CA 49.965 49.965 54.693 -4.728 RESID 22 (D): CB 36.774 36.774 41.907 -5.133 RESID 22 (D): H 7.965 7.965 7.646 0.319 RESID 23 (G): N 109.354 109.354 107.971 1.383 RESID 23 (G): CA 44.442 44.442 45.876 -1.434 RESID 23 (G): H 7.606 7.606 8.306 -0.700 RESID 24 (D): N 120.643 120.643 121.314 -0.671 RESID 24 (D): HA 4.355 4.355 4.775 -0.420 RESID 24 (D): CA 51.040 51.040 53.483 -2.443 RESID 24 (D): CB 37.686 37.686 41.088 -3.402 RESID 24 (D): H 8.266 8.266 8.183 0.083 RESID 25 (G): N 113.205 113.205 108.149 5.056 RESID 25 (G): CA 42.683 42.683 45.192 -2.509 RESID 25 (G): H 10.545 10.545 8.030 2.515 RESID 26 (T): N 112.852 112.852 110.455 2.397 RESID 26 (T): HA 5.170 5.170 5.560 -0.390 RESID 26 (T): CA 56.954 56.954 59.568 -2.614 RESID 26 (T): CB 69.948 69.948 72.016 -2.067 RESID 26 (T): H 8.020 8.020 7.619 0.401 RESID 27 (I): N 127.005 127.005 117.147 9.858 RESID 27 (I): HA 3.827 3.827 4.446 -0.619 RESID 27 (I): CA 57.931 57.931 58.704 -0.773 RESID 27 (I): CB 37.230 37.230 39.169 -1.939 RESID 27 (I): H 9.689 9.689 7.909 1.780 RESID 28 (T): N 116.439 116.439 116.008 0.431 RESID 28 (T): HA 4.642 4.642 4.539 0.103 RESID 28 (T): CA 56.612 56.612 62.205 -5.593 RESID 28 (T): CB 69.606 69.606 69.300 0.306 RESID 28 (T): H 8.275 8.275 8.372 -0.097 RESID 29 (T): N 113.287 113.287 119.871 -6.584 RESID 29 (T): HA 3.635 3.635 4.194 -0.559 RESID 29 (T): CA 63.845 63.845 62.872 0.973 RESID 29 (T): CB 65.616 65.616 68.684 -3.068 RESID 29 (T): H 9.054 9.054 8.701 0.353 RESID 30 (K): N 121.230 121.230 119.842 1.388 RESID 30 (K): HA 3.903 3.903 4.275 -0.372 RESID 30 (K): CA 56.465 56.465 58.419 -1.954 RESID 30 (K): CB 29.700 29.700 32.629 -2.929 RESID 30 (K): H 7.578 7.578 7.875 -0.297 RESID 31 (E): N 122.002 122.002 118.818 3.184 RESID 31 (E): HA 3.863 3.863 4.309 -0.446 RESID 31 (E): CA 57.149 57.149 57.303 -0.154 RESID 31 (E): CB 26.058 26.058 28.599 -2.542 RESID 31 (E): H 7.712 7.712 8.509 -0.797 RESID 32 (L): N 119.130 119.130 119.395 -0.265 RESID 32 (L): HA 3.925 3.925 4.070 -0.145 RESID 32 (L): CA 55.529 55.529 57.372 -1.843 RESID 32 (L): CB 39.981 39.981 41.251 -1.270 RESID 32 (L): H 8.509 8.509 7.939 0.570 RESID 33 (G): N 103.747 103.747 103.713 0.034 RESID 33 (G): CA 45.664 45.664 45.772 -0.108 RESID 33 (G): H 8.388 8.388 8.040 0.348 RESID 34 (T): N 117.487 117.487 116.945 0.542 RESID 34 (T): HA 3.795 3.795 4.710 -0.915 RESID 34 (T): CA 64.285 64.285 63.732 0.553 RESID 34 (T): CB 66.186 66.186 68.730 -2.544 RESID 34 (T): H 7.935 7.935 7.786 0.149 RESID 35 (V): N 120.287 120.287 120.064 0.223 RESID 35 (V): H 7.089 7.089 7.276 -0.187 RESID 36 (M): N 117.816 117.816 118.264 -0.448 RESID 36 (M): HA 3.911 3.911 4.196 -0.285 RESID 36 (M): CA 57.101 57.101 59.024 -1.923 RESID 36 (M): CB 29.929 29.929 32.437 -2.508 RESID 36 (M): H 8.318 8.318 7.845 0.473 RESID 37 (R): N 117.706 117.706 119.320 -1.614 RESID 37 (R): HA 4.698 4.698 4.201 0.497 RESID 37 (R): CA 56.172 56.172 58.595 -2.423 RESID 37 (R): CB 27.084 27.084 29.585 -2.501 RESID 37 (R): H 8.233 8.233 7.988 0.245 RESID 38 (S): N 118.974 118.974 114.315 4.659 RESID 38 (S): HA 4.187 4.187 4.383 -0.196 RESID 38 (S): CA 59.251 59.251 60.838 -1.587 RESID 38 (S): CB 67.782 67.782 63.114 4.668 RESID 38 (S): H 7.874 7.874 7.692 0.182 RESID 39 (L): N 118.835 118.835 121.219 -2.384 RESID 39 (L): HA 4.139 4.139 4.452 -0.313 RESID 39 (L): CA 51.333 51.333 54.821 -3.488 RESID 39 (L): CB 39.638 39.638 41.899 -2.261 RESID 39 (L): H 7.248 7.248 7.740 -0.492 RESID 40 (G): N 104.990 104.990 106.940 -1.950 RESID 40 (G): CA 42.878 42.878 45.543 -2.665 RESID 40 (G): H 7.471 7.471 7.678 -0.207 RESID 41 (Q): N 118.032 118.032 118.705 -0.673 RESID 41 (Q): HA 4.370 4.370 4.608 -0.238 RESID 41 (Q): CA 51.187 51.187 54.230 -3.042 RESID 41 (Q): CB 30.618 30.618 31.253 -0.635 RESID 41 (Q): H 7.860 7.860 7.885 -0.025 RESID 42 (N): N 115.671 115.671 117.204 -1.533 RESID 42 (N): HA 5.094 5.094 5.119 -0.025 RESID 42 (N): CA 48.694 48.694 50.894 -2.200 RESID 42 (N): CB 36.554 36.554 39.769 -3.215 RESID 42 (N): H 8.561 8.561 8.375 0.186 RESID 43 (P): HA 4.711 4.711 4.898 -0.187 RESID 44 (T): N 113.509 113.509 116.507 -2.998 RESID 44 (T): HA 4.321 4.321 4.485 -0.164 RESID 44 (T): CA 57.638 57.638 61.770 -4.131 RESID 44 (T): CB 68.466 68.466 68.547 -0.081 RESID 44 (T): H 8.882 8.882 8.216 0.666 RESID 45 (E): N 120.506 120.506 127.841 -7.335 RESID 45 (E): HA 3.880 3.880 3.929 -0.049 RESID 45 (E): CA 57.101 57.101 59.788 -2.687 RESID 45 (E): CB 26.274 26.274 29.506 -3.232 RESID 45 (E): H 8.662 8.662 8.400 0.262 RESID 46 (A): N 120.586 120.586 121.532 -0.946 RESID 46 (A): HA 3.925 3.925 4.090 -0.165 RESID 46 (A): CA 52.311 52.311 54.416 -2.105 RESID 46 (A): CB 15.080 15.080 18.575 -3.494 RESID 46 (A): H 8.139 8.139 8.590 -0.451 RESID 47 (E): N 118.171 118.171 115.841 2.330 RESID 47 (E): HA 3.876 3.876 4.147 -0.271 RESID 47 (E): CA 56.270 56.270 57.786 -1.516 RESID 47 (E): CB 26.286 26.286 29.289 -3.003 RESID 47 (E): H 7.597 7.597 8.472 -0.875 RESID 48 (L): N 120.228 120.228 116.928 3.300 RESID 48 (L): HA 3.927 3.927 4.323 -0.396 RESID 48 (L): CA 55.048 55.048 57.443 -2.395 RESID 48 (L): CB 39.981 39.981 42.744 -2.763 RESID 48 (L): H 7.848 7.848 7.400 0.448 RESID 49 (Q): N 117.910 117.910 117.608 0.302 RESID 49 (Q): HA 3.901 3.901 4.006 -0.105 RESID 49 (Q): CA 55.732 55.732 58.589 -2.857 RESID 49 (Q): CB 27.882 27.882 28.456 -0.574 RESID 49 (Q): H 8.037 8.037 8.136 -0.099 RESID 50 (D): N 119.284 119.284 118.837 0.447 RESID 50 (D): HA 4.157 4.157 4.523 -0.366 RESID 50 (D): CA 54.706 54.706 56.286 -1.580 RESID 50 (D): CB 37.572 37.572 40.971 -3.399 RESID 50 (D): H 8.010 8.010 7.788 0.222 RESID 51 (M): N 119.245 119.245 117.987 1.258 RESID 51 (M): HA 3.923 3.923 4.306 -0.383 RESID 51 (M): CA 56.563 56.563 58.924 -2.361 RESID 51 (M): CB 29.478 29.478 33.713 -4.235 RESID 51 (M): H 7.614 7.614 7.671 -0.057 RESID 52 (I): N 117.584 117.584 120.136 -2.552 RESID 52 (I): HA 3.328 3.328 3.645 -0.317 RESID 52 (I): CA 61.890 61.890 65.660 -3.770 RESID 52 (I): CB 34.494 34.494 37.874 -3.380 RESID 52 (I): H 7.514 7.514 7.935 -0.421 RESID 53 (N): N 117.126 117.126 117.467 -0.341 RESID 53 (N): HA 4.222 4.222 4.546 -0.324 RESID 53 (N): CA 53.093 53.093 56.476 -3.383 RESID 53 (N): CB 35.292 35.292 38.664 -3.372 RESID 53 (N): H 8.418 8.418 7.953 0.465 RESID 54 (E): N 116.380 116.380 115.891 0.489 RESID 54 (E): HA 3.903 3.903 4.245 -0.342 RESID 54 (E): CA 56.123 56.123 57.817 -1.694 RESID 54 (E): CB 26.400 26.400 30.508 -4.108 RESID 54 (E): H 7.466 7.466 8.084 -0.618 RESID 55 (V): N 108.622 108.622 112.118 -3.496 RESID 55 (V): HA 4.314 4.314 4.304 0.010 RESID 55 (V): CA 58.176 58.176 62.459 -4.283 RESID 55 (V): CB 30.162 30.162 32.654 -2.491 RESID 55 (V): H 7.044 7.044 7.531 -0.487 RESID 56 (D): N 121.430 121.430 121.290 0.140 RESID 56 (D): HA 4.390 4.390 4.669 -0.279 RESID 56 (D): CA 50.991 50.991 52.608 -1.617 RESID 56 (D): CB 36.896 36.896 38.139 -1.244 RESID 56 (D): H 7.561 7.561 8.673 -1.112 RESID 57 (A): N 131.840 131.840 124.150 7.690 RESID 57 (A): HA 4.053 4.053 4.138 -0.085 RESID 57 (A): CA 51.480 51.480 54.718 -3.238 RESID 57 (A): CB 16.793 16.793 19.006 -2.213 RESID 57 (A): H 8.357 8.357 8.097 0.260 RESID 58 (D): N 113.565 113.565 116.778 -3.213 RESID 58 (D): HA 4.490 4.490 4.704 -0.214 RESID 58 (D): CA 49.916 49.916 52.789 -2.873 RESID 58 (D): CB 36.774 36.774 40.964 -4.190 RESID 58 (D): H 7.985 7.985 8.085 -0.100 RESID 59 (G): N 108.187 108.187 108.903 -0.716 RESID 59 (G): CA 44.491 44.491 46.293 -1.802 RESID 59 (G): H 7.424 7.424 7.733 -0.309 RESID 60 (N): N 118.065 118.065 120.561 -2.496 RESID 60 (N): HA 4.446 4.446 4.735 -0.289 RESID 60 (N): CA 49.769 49.769 53.256 -3.487 RESID 60 (N): CB 36.554 36.554 38.524 -1.970 RESID 60 (N): H 7.919 7.919 8.333 -0.414 RESID 61 (G): N 113.247 113.247 108.515 4.732 RESID 61 (G): CA 42.878 42.878 46.728 -3.850 RESID 61 (G): H 10.485 10.485 8.537 1.948 RESID 62 (T): N 108.699 108.699 114.404 -5.705 RESID 62 (T): HA 4.580 4.580 4.551 0.029 RESID 62 (T): CA 56.661 56.661 61.666 -5.005 RESID 62 (T): H 7.511 7.511 8.202 -0.691 RESID 63 (I): N 122.834 122.834 120.825 2.009 RESID 63 (I): HA 5.054 5.054 4.422 0.632 RESID 63 (I): CA 57.101 57.101 59.440 -2.339 RESID 63 (I): CB 37.344 37.344 41.467 -4.123 RESID 63 (I): H 8.741 8.741 8.152 0.589 RESID 64 (D): N 127.818 127.818 119.616 8.202 RESID 64 (D): HA 5.238 5.238 5.457 -0.219 RESID 64 (D): CA 49.378 49.378 51.652 -2.274 RESID 64 (D): CB 36.782 36.782 43.951 -7.169 RESID 64 (D): H 8.702 8.702 8.444 0.258 RESID 65 (F): N 118.653 118.653 119.031 -0.378 RESID 65 (F): HA 3.861 3.861 4.280 -0.419 RESID 65 (F): CA 60.717 60.717 63.272 -2.555 RESID 65 (F): CB 33.126 33.126 37.451 -4.325 RESID 65 (F): H 8.847 8.847 8.787 0.060 RESID 67 (E): N 117.631 117.631 116.882 0.749 RESID 67 (E): HA 3.903 3.903 4.190 -0.287 RESID 67 (E): CA 56.337 56.337 58.527 -2.190 RESID 67 (E): CB 26.045 26.045 28.916 -2.871 RESID 67 (E): H 7.940 7.940 8.841 -0.901 RESID 68 (F): N 123.289 123.289 120.184 3.105 RESID 68 (F): HA 3.840 3.840 4.321 -0.481 RESID 68 (F): CA 58.727 58.727 60.924 -2.197 RESID 68 (F): CB 37.572 37.572 39.484 -1.912 RESID 68 (F): H 8.757 8.757 7.626 1.131 RESID 69 (L): N 118.867 118.867 118.297 0.570 RESID 69 (L): HA 3.245 3.245 4.038 -0.793 RESID 69 (L): CA 55.158 55.158 56.690 -1.532 RESID 69 (L): CB 38.256 38.256 41.819 -3.562 RESID 69 (L): H 8.403 8.403 8.086 0.317 RESID 70 (T): N 116.302 116.302 113.410 2.892 RESID 70 (T): HA 3.624 3.624 4.004 -0.380 RESID 70 (T): CA 63.843 63.843 65.178 -1.335 RESID 70 (T): CB 65.502 65.502 68.582 -3.080 RESID 70 (T): H 7.540 7.540 7.749 -0.209 RESID 71 (M): N 121.710 121.710 120.929 0.781 RESID 71 (M): HA 3.903 3.903 4.206 -0.303 RESID 71 (M): CA 56.303 56.303 57.504 -1.201 RESID 71 (M): CB 29.706 29.706 31.971 -2.265 RESID 71 (M): H 7.723 7.723 7.467 0.256 RESID 72 (M): N 116.535 116.535 117.864 -1.329 RESID 72 (M): HA 3.773 3.773 4.233 -0.460 RESID 72 (M): CA 53.307 53.307 57.572 -4.265 RESID 72 (M): CB 28.787 28.787 32.434 -3.647 RESID 72 (M): H 7.982 7.982 7.737 0.245 RESID 73 (A): N 121.584 121.584 122.848 -1.264 RESID 73 (A): HA 3.880 3.880 3.992 -0.112 RESID 73 (A): CA 52.095 52.095 54.842 -2.747 RESID 73 (A): CB 15.342 15.342 18.154 -2.812 RESID 73 (A): H 8.074 8.074 7.611 0.463 RESID 74 (R): N 115.784 115.784 117.238 -1.454 RESID 74 (R): HA 3.903 3.903 4.109 -0.206 RESID 74 (R): CA 55.731 55.731 58.429 -2.698 RESID 74 (R): CB 27.987 27.987 30.269 -2.282 RESID 74 (R): H 7.358 7.358 7.674 -0.316 RESID 75 (K): N 117.245 117.245 117.673 -0.428 RESID 75 (K): HA 3.949 3.949 4.270 -0.321 RESID 75 (K): CA 53.947 53.947 57.885 -3.938 RESID 75 (K): CB 26.400 26.400 32.606 -6.206 RESID 75 (K): H 7.640 7.640 7.870 -0.230 RESID 76 (M): N 117.971 117.971 120.117 -2.146 RESID 76 (M): HA 4.242 4.242 4.454 -0.212 RESID 76 (M): CA 53.947 53.947 53.105 0.842 RESID 76 (M): CB 29.478 29.478 31.026 -1.548 RESID 76 (M): H 7.794 7.794 7.981 -0.187 RESID 77 (K): N 119.902 119.902 122.691 -2.789 RESID 77 (K): HA 4.152 4.152 4.365 -0.213 RESID 77 (K): CA 54.283 54.283 55.574 -1.291 RESID 77 (K): CB 29.478 29.478 30.225 -0.747 RESID 77 (K): H 7.622 7.622 7.634 -0.012 RESID 78 (D): N 119.146 119.146 119.803 -0.657 RESID 78 (D): HA 4.243 4.243 4.358 -0.115 RESID 78 (D): CA 52.061 52.061 54.692 -2.631 RESID 78 (D): H 7.991 7.991 7.929 0.062 RESID 79 (T): N 112.750 112.750 113.068 -0.318 RESID 79 (T): HA 4.170 4.170 4.387 -0.217 RESID 79 (T): CA 59.030 59.030 61.912 -2.882 RESID 79 (T): CB 67.668 67.668 69.953 -2.285 RESID 79 (T): H 7.587 7.587 7.893 -0.306 RESID 80 (D): N 122.888 122.888 121.703 1.185 RESID 80 (D): HA 4.371 4.371 4.706 -0.335 RESID 80 (D): CA 50.850 50.850 54.457 -3.607 RESID 80 (D): CB 37.353 37.353 42.278 -4.925 RESID 80 (D): H 8.354 8.354 8.514 -0.160 RESID 81 (S): N 117.571 117.571 116.095 1.476 RESID 81 (S): HA 4.115 4.115 4.165 -0.050 RESID 81 (S): CA 57.717 57.717 61.975 -4.258 RESID 81 (S): CB 60.884 60.884 63.653 -2.769 RESID 81 (S): H 8.232 8.232 8.743 -0.511 RESID 82 (E): N 121.860 121.860 121.226 0.634 RESID 82 (E): HA 3.883 3.883 4.146 -0.263 RESID 82 (E): CA 56.707 56.707 59.315 -2.608 RESID 82 (E): CB 29.592 29.592 29.271 0.321 RESID 82 (E): H 8.364 8.364 8.780 -0.416 RESID 83 (E): N 119.398 119.398 117.456 1.942 RESID 83 (E): HA 3.883 3.883 4.105 -0.222 RESID 83 (E): CA 56.606 56.606 59.472 -2.866 RESID 83 (E): CB 29.364 29.364 29.405 -0.041 RESID 83 (E): H 8.032 8.032 8.858 -0.826 RESID 84 (E): N 118.279 118.279 117.676 0.603 RESID 84 (E): HA 3.871 3.871 4.442 -0.571 RESID 84 (E): CA 56.606 56.606 58.023 -1.417 RESID 84 (E): CB 25.817 25.817 29.408 -3.591 RESID 84 (E): H 8.153 8.153 7.735 0.418 RESID 85 (I): N 120.970 120.970 120.289 0.681 RESID 85 (I): HA 3.612 3.612 3.950 -0.338 RESID 85 (I): CA 63.439 63.439 64.091 -0.652 RESID 85 (I): CB 34.608 34.608 38.616 -4.008 RESID 85 (I): H 7.927 7.927 7.926 0.001 RESID 86 (R): N 121.766 121.766 119.174 2.592 RESID 86 (R): HA 4.008 4.008 4.180 -0.172 RESID 86 (R): CA 57.515 57.515 59.442 -1.927 RESID 86 (R): CB 26.856 26.856 30.197 -3.341 RESID 86 (R): H 8.233 8.233 8.359 -0.126 RESID 87 (E): N 118.369 118.369 118.655 -0.286 RESID 87 (E): HA 3.902 3.902 4.249 -0.347 RESID 87 (E): CA 56.606 56.606 58.101 -1.495 RESID 87 (E): CB 25.817 25.817 29.321 -3.504 RESID 87 (E): H 8.156 8.156 7.759 0.397 RESID 88 (A): N 120.337 120.337 120.005 0.332 RESID 88 (A): HA 3.949 3.949 4.651 -0.702 RESID 88 (A): CA 52.263 52.263 52.576 -0.313 RESID 88 (A): CB 15.080 15.080 19.986 -4.906 RESID 88 (A): H 7.877 7.877 7.680 0.197 RESID 89 (F): N 118.191 118.191 120.926 -2.735 RESID 89 (F): HA 3.115 3.115 4.651 -1.536 RESID 89 (F): CA 59.703 59.703 61.025 -1.322 RESID 89 (F): CB 36.774 36.774 39.908 -3.134 RESID 89 (F): H 8.459 8.459 7.949 0.510 RESID 90 (R): N 115.953 115.953 118.224 -2.271 RESID 90 (R): HA 3.905 3.905 4.767 -0.862 RESID 90 (R): CA 56.168 56.168 58.444 -2.276 RESID 90 (R): CB 27.654 27.654 29.930 -2.276 RESID 90 (R): H 7.764 7.764 8.036 -0.272 RESID 91 (V): N 118.202 118.202 117.986 0.216 RESID 91 (V): HA 3.285 3.285 3.807 -0.522 RESID 91 (V): CA 63.357 63.357 64.990 -1.633 RESID 91 (V): CB 28.444 28.444 32.008 -3.564 RESID 91 (V): H 7.229 7.229 7.605 -0.376 RESID 92 (F): N 112.447 112.447 119.781 -7.334 RESID 92 (F): HA 3.945 3.945 4.328 -0.383 RESID 92 (F): CA 58.029 58.029 58.213 -0.184 RESID 92 (F): CB 38.838 38.838 40.655 -1.817 RESID 92 (F): H 6.699 6.699 7.516 -0.817 RESID 93 (D): N 116.461 116.461 118.529 -2.068 RESID 93 (D): HA 4.476 4.476 4.241 0.235 RESID 93 (D): CA 49.525 49.525 54.193 -4.668 RESID 93 (D): CB 35.183 35.183 40.955 -5.772 RESID 93 (D): H 7.881 7.881 8.333 -0.452 RESID 94 (K): N 125.494 125.494 123.127 2.367 RESID 94 (K): HA 3.668 3.668 3.954 -0.286 RESID 94 (K): CA 55.976 55.976 58.996 -3.020 RESID 94 (K): CB 31.414 31.414 32.296 -0.882 RESID 94 (K): H 7.596 7.596 8.472 -0.876 RESID 95 (D): N 114.015 114.015 117.042 -3.027 RESID 95 (D): HA 4.415 4.415 4.621 -0.206 RESID 95 (D): CA 50.307 50.307 54.283 -3.976 RESID 95 (D): CB 36.774 36.774 42.437 -5.663 RESID 95 (D): H 8.097 8.097 8.013 0.084 RESID 96 (G): N 109.147 109.147 109.018 0.129 RESID 96 (G): CA 44.344 44.344 45.286 -0.942 RESID 96 (G): H 7.677 7.677 8.597 -0.920 RESID 97 (N): N 119.575 119.575 120.002 -0.427 RESID 97 (N): HA 4.500 4.500 4.898 -0.398 RESID 97 (N): CA 49.916 49.916 52.593 -2.677 RESID 97 (N): CB 35.183 35.183 38.915 -3.732 RESID 97 (N): H 8.252 8.252 8.085 0.167 RESID 98 (G): N 112.465 112.465 106.613 5.852 RESID 98 (G): CA 42.292 42.292 45.772 -3.480 RESID 98 (G): H 10.462 10.462 8.355 2.107 RESID 99 (Y): N 116.256 116.256 119.239 -2.983 RESID 99 (Y): HA 4.882 4.882 5.168 -0.286 RESID 99 (Y): CA 53.582 53.582 56.955 -3.373 RESID 99 (Y): CB 39.981 39.981 41.562 -1.581 RESID 99 (Y): H 7.557 7.557 7.763 -0.206 RESID 100 (I): N 126.957 126.957 122.263 4.694 RESID 100 (I): HA 4.457 4.457 4.240 0.217 RESID 100 (I): CA 58.616 58.616 59.992 -1.376 RESID 100 (I): CB 36.432 36.432 39.857 -3.425 RESID 100 (I): H 9.972 9.972 9.200 0.772 RESID 101 (S): N 123.739 123.739 122.683 1.056 RESID 101 (S): HA 4.711 4.711 4.415 0.296 RESID 101 (S): CA 52.897 52.897 57.691 -4.794 RESID 101 (S): CB 64.134 64.134 64.689 -0.555 RESID 101 (S): H 8.844 8.844 8.389 0.456 RESID 102 (A): N 123.028 123.028 126.636 -3.608 RESID 102 (A): HA 3.711 3.711 4.116 -0.405 RESID 102 (A): CA 53.093 53.093 54.806 -1.713 RESID 102 (A): CB 15.114 15.114 18.598 -3.484 RESID 102 (A): H 9.178 9.178 8.802 0.376 RESID 103 (A): N 118.443 118.443 118.929 -0.486 RESID 103 (A): HA 3.861 3.861 4.340 -0.479 RESID 103 (A): CA 52.409 52.409 52.666 -0.257 RESID 103 (A): CB 15.456 15.456 17.465 -2.009 RESID 103 (A): H 8.132 8.132 8.280 -0.148 RESID 104 (E): N 120.139 120.139 120.516 -0.377 RESID 104 (E): HA 3.839 3.839 4.087 -0.248 RESID 104 (E): CA 56.563 56.563 59.318 -2.755 RESID 104 (E): CB 26.400 26.400 29.419 -3.019 RESID 104 (E): H 7.786 7.786 7.573 0.213 RESID 105 (L): N 121.545 121.545 119.317 2.228 RESID 105 (L): HA 3.902 3.902 4.033 -0.131 RESID 105 (L): CA 55.732 55.732 57.646 -1.914 RESID 105 (L): CB 40.209 40.209 41.645 -1.436 RESID 105 (L): H 8.240 8.240 7.949 0.291 RESID 106 (R): N 118.625 118.625 118.949 -0.324 RESID 106 (R): HA 3.839 3.839 4.020 -0.181 RESID 106 (R): CA 57.345 57.345 58.710 -1.365 RESID 106 (R): CB 30.390 30.390 29.592 0.798 RESID 106 (R): H 8.761 8.761 8.341 0.420 RESID 107 (H): N 119.052 119.052 117.990 1.062 RESID 107 (H): HA 3.902 3.902 4.485 -0.583 RESID 107 (H): CA 56.807 56.807 59.407 -2.600 RESID 107 (H): CB 27.198 27.198 30.400 -3.202 RESID 107 (H): H 7.946 7.946 7.304 0.642 RESID 108 (V): N 119.160 119.160 119.975 -0.815 RESID 108 (V): HA 3.442 3.442 3.792 -0.350 RESID 108 (V): CA 64.285 64.285 66.484 -2.199 RESID 108 (V): CB 28.908 28.908 32.303 -3.395 RESID 108 (V): H 7.736 7.736 8.889 -1.153 RESID 109 (M): N 115.333 115.333 118.430 -3.097 RESID 109 (M): HA 4.139 4.139 4.048 0.091 RESID 109 (M): CA 54.686 54.686 59.144 -4.458 RESID 109 (M): CB 29.706 29.706 32.292 -2.586 RESID 109 (M): H 8.074 8.074 8.017 0.057 RESID 110 (T): N 116.714 116.714 114.483 2.231 RESID 110 (T): HA 3.935 3.935 4.077 -0.142 RESID 110 (T): CA 63.845 63.845 66.259 -2.414 RESID 110 (T): CB 66.072 66.072 68.558 -2.486 RESID 110 (T): H 8.515 8.515 7.880 0.635 RESID 111 (N): N 123.784 123.784 118.931 4.853 RESID 111 (N): HA 4.242 4.242 4.589 -0.347 RESID 111 (N): CA 53.093 53.093 55.102 -2.009 RESID 111 (N): CB 35.292 35.292 38.523 -3.231 RESID 111 (N): H 7.890 7.890 7.814 0.076 RESID 112 (L): N 118.227 118.227 117.366 0.861 RESID 112 (L): HA 4.115 4.115 4.309 -0.194 RESID 112 (L): CA 52.653 52.653 54.883 -2.229 RESID 112 (L): CB 39.738 39.738 41.328 -1.590 RESID 112 (L): H 7.621 7.621 7.396 0.225 RESID 113 (G): N 106.787 106.787 105.240 1.547 RESID 113 (G): CA 42.536 42.536 44.937 -2.401 RESID 113 (G): H 7.701 7.701 7.500 0.201 RESID 114 (E): N 120.288 120.288 118.964 1.324 RESID 114 (E): HA 4.242 4.242 4.490 -0.248 RESID 114 (E): CA 52.067 52.067 53.811 -1.744 RESID 114 (E): CB 26.616 26.616 30.076 -3.460 RESID 114 (E): H 7.864 7.864 7.767 0.097 RESID 115 (K): N 124.987 124.987 125.705 -0.718 RESID 115 (K): HA 4.223 4.223 4.265 -0.042 RESID 115 (K): CA 52.848 52.848 56.289 -3.441 RESID 115 (K): CB 30.957 30.957 31.669 -0.712 RESID 115 (K): H 8.491 8.491 8.383 0.108 RESID 116 (L): N 124.912 124.912 123.518 1.394 RESID 116 (L): HA 4.712 4.712 4.789 -0.077 RESID 116 (L): CA 51.089 51.089 53.443 -2.353 RESID 116 (L): CB 42.588 42.588 43.223 -0.635 RESID 116 (L): H 7.978 7.978 7.746 0.232 RESID 117 (T): N 114.220 114.220 112.519 1.701 RESID 117 (T): HA 4.302 4.302 4.463 -0.161 RESID 117 (T): CA 57.834 57.834 60.898 -3.064 RESID 117 (T): CB 68.580 68.580 70.064 -1.484 RESID 117 (T): H 9.093 9.093 7.991 1.102 RESID 118 (D): N 120.925 120.925 121.407 -0.482 RESID 118 (D): HA 4.058 4.058 4.280 -0.222 RESID 118 (D): CA 55.243 55.243 58.085 -2.842 RESID 118 (D): CB 37.002 37.002 40.922 -3.920 RESID 118 (D): H 8.764 8.764 8.674 0.090 RESID 119 (E): N 119.395 119.395 118.254 1.141 RESID 119 (E): HA 3.927 3.927 4.024 -0.097 RESID 119 (E): CA 57.149 57.149 59.178 -2.029 RESID 119 (E): CB 25.931 25.931 28.971 -3.040 RESID 119 (E): H 8.509 8.509 8.715 -0.206 RESID 120 (E): N 119.909 119.909 118.679 1.230 RESID 120 (E): HA 3.896 3.896 4.167 -0.271 RESID 120 (E): CA 56.319 56.319 58.390 -2.071 RESID 120 (E): CB 25.830 25.830 29.577 -3.747 RESID 120 (E): H 7.585 7.585 7.718 -0.133 RESID 121 (V): N 122.092 122.092 116.580 5.512 RESID 121 (V): HA 3.442 3.442 3.856 -0.414 RESID 121 (V): CA 64.090 64.090 65.196 -1.106 RESID 121 (V): CB 28.680 28.680 31.148 -2.468 RESID 121 (V): H 7.849 7.849 7.316 0.533 RESID 122 (D): N 120.167 120.167 121.348 -1.181 RESID 122 (D): HA 4.157 4.157 4.287 -0.130 RESID 122 (D): CA 54.901 54.901 58.468 -3.567 RESID 122 (D): CB 37.572 37.572 40.910 -3.338 RESID 122 (D): H 7.912 7.912 8.592 -0.680 RESID 123 (E): N 119.087 119.087 118.106 0.981 RESID 123 (E): HA 3.896 3.896 4.093 -0.197 RESID 123 (E): CA 56.612 56.612 59.026 -2.414 RESID 123 (E): CB 26.172 26.172 29.713 -3.541 RESID 123 (E): H 7.839 7.839 7.702 0.137 RESID 124 (M): N 118.897 118.897 117.458 1.439 RESID 124 (M): HA 3.867 3.867 4.283 -0.416 RESID 124 (M): CA 56.905 56.905 58.877 -1.972 RESID 124 (M): CB 29.250 29.250 33.242 -3.992 RESID 124 (M): H 7.433 7.433 7.434 -0.001 RESID 125 (I): N 118.001 118.001 114.040 3.961 RESID 125 (I): HA 3.380 3.380 4.268 -0.888 RESID 125 (I): CA 60.131 60.131 62.825 -2.694 RESID 125 (I): CB 33.240 33.240 38.186 -4.946 RESID 125 (I): H 7.658 7.658 8.332 -0.674 RESID 126 (R): N 117.720 117.720 120.233 -2.513 RESID 126 (R): HA 3.883 3.883 4.000 -0.117 RESID 126 (R): CA 56.673 56.673 59.807 -3.134 RESID 126 (R): CB 29.478 29.478 30.119 -0.641 RESID 126 (R): H 7.974 7.974 8.277 -0.303 RESID 127 (E): N 117.050 117.050 116.716 0.334 RESID 127 (E): HA 3.967 3.967 4.188 -0.221 RESID 127 (E): CA 56.319 56.319 58.419 -2.100 RESID 127 (E): CB 26.286 26.286 29.566 -3.280 RESID 127 (E): H 7.635 7.635 7.694 -0.058 RESID 128 (A): N 116.966 116.966 120.628 -3.662 RESID 128 (A): HA 4.500 4.500 4.351 0.149 RESID 128 (A): CA 48.205 48.205 52.605 -4.400 RESID 128 (A): CB 20.105 20.105 20.070 0.035 RESID 128 (A): H 7.155 7.155 7.389 -0.234 RESID 129 (D): N 118.033 118.033 118.869 -0.836 RESID 129 (D): HA 4.351 4.351 4.889 -0.538 RESID 129 (D): CA 51.822 51.822 53.089 -1.267 RESID 129 (D): CB 37.686 37.686 41.918 -4.232 RESID 129 (D): H 7.806 7.806 7.634 0.172 RESID 130 (I): N 127.927 127.927 121.847 6.080 RESID 130 (I): HA 3.797 3.797 4.130 -0.333 RESID 130 (I): CA 60.522 60.522 62.767 -2.245 RESID 130 (I): CB 36.090 36.090 38.073 -1.983 RESID 130 (I): H 8.115 8.115 8.559 -0.444 RESID 131 (D): N 116.634 116.634 119.515 -2.881 RESID 131 (D): HA 4.343 4.343 4.746 -0.403 RESID 131 (D): CA 51.187 51.187 53.452 -2.265 RESID 131 (D): CB 37.468 37.468 41.256 -3.788 RESID 131 (D): H 8.202 8.202 7.913 0.289 RESID 132 (G): N 108.586 108.586 109.098 -0.512 RESID 132 (G): CA 44.638 44.638 46.023 -1.385 RESID 132 (G): H 7.535 7.535 7.464 0.071 RESID 133 (D): N 120.377 120.377 120.283 0.094 RESID 133 (D): HA 4.351 4.351 4.592 -0.241 RESID 133 (D): CA 50.942 50.942 54.605 -3.663 RESID 133 (D): CB 37.458 37.458 41.300 -3.842 RESID 133 (D): H 8.215 8.215 8.767 -0.552 RESID 134 (G): N 112.226 112.226 107.183 5.043 RESID 134 (G): CA 43.122 43.122 45.285 -2.163 RESID 134 (G): H 9.971 9.971 8.490 1.481 RESID 135 (Q): N 115.229 115.229 116.817 -1.588 RESID 135 (Q): HA 4.131 4.131 4.897 -0.766 RESID 135 (Q): CA 50.454 50.454 54.423 -3.970 RESID 135 (Q): CB 30.614 30.614 34.097 -3.483 RESID 135 (Q): H 7.835 7.835 7.588 0.247 RESID 136 (V): N 125.238 125.238 120.784 4.454 RESID 136 (V): HA 5.096 5.096 4.429 0.667 RESID 136 (V): CA 58.713 58.713 60.799 -2.086 RESID 136 (V): CB 31.416 31.416 33.102 -1.686 RESID 136 (V): H 8.958 8.958 8.935 0.023 RESID 137 (N): N 129.058 129.058 125.827 3.231 RESID 137 (N): HA 5.226 5.226 4.808 0.418 RESID 137 (N): CA 48.352 48.352 52.104 -3.752 RESID 137 (N): CB 35.640 35.640 39.865 -4.226 RESID 137 (N): H 9.435 9.435 8.840 0.595 RESID 138 (Y): N 118.627 118.627 119.225 -0.598 RESID 138 (Y): HA 3.192 3.192 4.354 -1.162 RESID 138 (Y): CA 59.669 59.669 60.535 -0.866 RESID 138 (Y): CB 37.572 37.572 38.024 -0.452 RESID 138 (Y): H 8.146 8.146 7.913 0.233 RESID 139 (E): N 118.701 118.701 118.891 -0.190 RESID 139 (E): HA 3.511 3.511 3.981 -0.470 RESID 139 (E): CA 57.540 57.540 59.273 -1.734 RESID 139 (E): CB 26.274 26.274 28.646 -2.372 RESID 139 (E): H 7.974 7.974 8.108 -0.134 RESID 140 (E): N 119.774 119.774 119.193 0.581 RESID 140 (E): HA 3.911 3.911 4.112 -0.201 RESID 140 (E): CA 56.025 56.025 59.112 -3.087 RESID 140 (E): CB 26.274 26.274 29.400 -3.126 RESID 140 (E): H 8.676 8.676 8.072 0.604 RESID 141 (F): N 124.074 124.074 119.558 4.516 RESID 141 (F): HA 3.647 3.647 4.118 -0.471 RESID 141 (F): CA 59.447 59.447 60.380 -0.933 RESID 141 (F): CB 37.686 37.686 39.303 -1.617 RESID 141 (F): H 8.507 8.507 7.562 0.945 RESID 142 (V): N 119.203 119.203 115.218 3.985 RESID 142 (V): HA 2.958 2.958 3.425 -0.467 RESID 142 (V): CA 64.432 64.432 65.491 -1.059 RESID 142 (V): CB 28.908 28.908 31.269 -2.361 RESID 142 (V): H 8.639 8.639 7.328 1.311 RESID 143 (Q): N 120.173 120.173 120.065 0.108 RESID 143 (Q): HA 3.671 3.671 3.961 -0.290 RESID 143 (Q): CA 56.514 56.514 58.551 -2.038 RESID 143 (Q): CB 25.246 25.246 28.321 -3.075 RESID 143 (Q): H 7.818 7.818 7.676 0.142 RESID 144 (M): N 118.573 118.573 115.695 2.878 RESID 144 (M): HA 3.882 3.882 4.334 -0.452 RESID 144 (M): CA 55.683 55.683 56.478 -0.795 RESID 144 (M): CB 28.110 28.110 32.408 -4.298 RESID 144 (M): H 7.403 7.403 7.326 0.077 RESID 145 (M): N 114.053 114.053 118.130 -4.077 RESID 145 (M): HA 3.940 3.940 4.298 -0.358 RESID 145 (M): CA 53.630 53.630 57.241 -3.611 RESID 145 (M): CB 29.592 29.592 31.978 -2.386 RESID 145 (M): H 7.534 7.534 7.493 0.041 RESID 146 (T): N 109.275 109.275 115.402 -6.127 RESID 146 (T): HA 4.175 4.175 4.140 0.035 RESID 146 (T): CA 59.251 59.251 63.857 -4.606 RESID 146 (T): CB 67.896 67.896 69.017 -1.121 RESID 146 (T): H 7.554 7.554 7.805 -0.251 RESID 147 (A): N 126.913 126.913 122.141 4.772 RESID 147 (A): HA 4.117 4.117 4.525 -0.408 RESID 147 (A): CA 50.307 50.307 51.224 -0.917 RESID 147 (A): CB 16.336 16.336 19.906 -3.570 RESID 147 (A): H 7.406 7.406 7.269 0.138 N HA C CA CB H RESID 3 (Q): -0.707 -0.376 ----- -2.791 0.623 -0.287 RESID 4 (L): 0.290 -0.407 ----- -3.543 -3.301 -0.436 RESID 5 (T): 1.241 -0.262 ----- -3.445 -2.259 0.812 RESID 6 (E): -6.061 -0.077 ----- -2.111 -0.027 -0.224 RESID 7 (E): 3.457 -0.187 ----- -0.788 -2.627 0.001 RESID 8 (Q): 2.208 -0.293 ----- -1.982 -3.555 -0.155 RESID 9 (I): 8.868 -0.957 ----- 3.262 -3.595 0.710 RESID 10 (A): -3.415 -0.355 ----- -1.602 -4.102 0.036 RESID 11 (E): -0.076 -0.463 ----- -1.186 -3.137 -0.849 RESID 12 (F): 0.166 0.506 ----- -4.576 -4.329 0.152 RESID 13 (K): 4.280 -0.520 ----- -0.854 -2.644 1.093 RESID 14 (E): 1.723 -0.420 ----- -0.510 -4.025 -0.521 RESID 15 (A): -0.521 -0.162 ----- -1.563 -3.448 -0.205 RESID 16 (F): -1.116 -1.017 ----- -0.628 -2.306 0.806 RESID 17 (S): -1.653 -0.381 ----- -1.560 -2.281 -0.645 RESID 18 (L): 0.540 0.020 ----- -2.849 -2.383 -0.092 RESID 19 (F): 1.627 -0.388 ----- -1.441 -5.948 -0.076 RESID 20 (D): -4.172 0.056 ----- -4.300 -2.324 -0.288 RESID 21 (K): 3.873 -0.333 ----- -1.383 -2.742 -0.392 RESID 22 (D): -4.458 -0.182 ----- -4.728 -5.133 0.319 RESID 23 (G): 1.383 ----- ----- -1.434 ----- -0.700 RESID 24 (D): -0.671 -0.420 ----- -2.443 -3.402 0.083 RESID 25 (G): 5.056 ----- ----- -2.509 ----- 2.515 RESID 26 (T): 2.397 -0.390 ----- -2.614 -2.067 0.401 RESID 27 (I): 9.858 -0.619 ----- -0.773 -1.939 1.780 RESID 28 (T): 0.431 0.103 ----- -5.593 0.306 -0.097 RESID 29 (T): -6.584 -0.559 ----- 0.973 -3.068 0.353 RESID 30 (K): 1.388 -0.372 ----- -1.954 -2.929 -0.297 RESID 31 (E): 3.184 -0.446 ----- -0.154 -2.542 -0.797 RESID 32 (L): -0.265 -0.145 ----- -1.843 -1.270 0.570 RESID 33 (G): 0.034 ----- ----- -0.108 ----- 0.348 RESID 34 (T): 0.542 -0.915 ----- 0.553 -2.544 0.149 RESID 35 (V): 0.223 ----- ----- ----- ----- -0.187 RESID 36 (M): -0.448 -0.285 ----- -1.923 -2.508 0.473 RESID 37 (R): -1.614 0.497 ----- -2.423 -2.501 0.245 RESID 38 (S): 4.659 -0.196 ----- -1.587 4.668 0.182 RESID 39 (L): -2.384 -0.313 ----- -3.488 -2.261 -0.492 RESID 40 (G): -1.950 ----- ----- -2.665 ----- -0.207 RESID 41 (Q): -0.673 -0.238 ----- -3.042 -0.635 -0.025 RESID 42 (N): -1.533 -0.025 ----- -2.200 -3.215 0.186 RESID 43 (P): ----- -0.187 ----- ----- ----- ----- RESID 44 (T): -2.998 -0.164 ----- -4.131 -0.081 0.666 RESID 45 (E): -7.335 -0.049 ----- -2.687 -3.232 0.262 RESID 46 (A): -0.946 -0.165 ----- -2.105 -3.494 -0.451 RESID 47 (E): 2.330 -0.271 ----- -1.516 -3.003 -0.875 RESID 48 (L): 3.300 -0.396 ----- -2.395 -2.763 0.448 RESID 49 (Q): 0.302 -0.105 ----- -2.857 -0.574 -0.099 RESID 50 (D): 0.447 -0.366 ----- -1.580 -3.399 0.222 RESID 51 (M): 1.258 -0.383 ----- -2.361 -4.235 -0.057 RESID 52 (I): -2.552 -0.317 ----- -3.770 -3.380 -0.421 RESID 53 (N): -0.341 -0.324 ----- -3.383 -3.372 0.465 RESID 54 (E): 0.489 -0.342 ----- -1.694 -4.108 -0.618 RESID 55 (V): -3.496 0.010 ----- -4.283 -2.491 -0.487 RESID 56 (D): 0.140 -0.279 ----- -1.617 -1.244 -1.112 RESID 57 (A): 7.690 -0.085 ----- -3.238 -2.213 0.260 RESID 58 (D): -3.213 -0.214 ----- -2.873 -4.190 -0.100 RESID 59 (G): -0.716 ----- ----- -1.802 ----- -0.309 RESID 60 (N): -2.496 -0.289 ----- -3.487 -1.970 -0.414 RESID 61 (G): 4.732 ----- ----- -3.850 ----- 1.948 RESID 62 (T): -5.705 0.029 ----- -5.005 ----- -0.691 RESID 63 (I): 2.009 0.632 ----- -2.339 -4.123 0.589 RESID 64 (D): 8.202 -0.219 ----- -2.274 -7.169 0.258 RESID 65 (F): -0.378 -0.419 ----- -2.555 -4.325 0.060 RESID 67 (E): 0.749 -0.287 ----- -2.190 -2.871 -0.901 RESID 68 (F): 3.105 -0.481 ----- -2.197 -1.912 1.131 RESID 69 (L): 0.570 -0.793 ----- -1.532 -3.562 0.317 RESID 70 (T): 2.892 -0.380 ----- -1.335 -3.080 -0.209 RESID 71 (M): 0.781 -0.303 ----- -1.201 -2.265 0.256 RESID 72 (M): -1.329 -0.460 ----- -4.265 -3.647 0.245 RESID 73 (A): -1.264 -0.112 ----- -2.747 -2.812 0.463 RESID 74 (R): -1.454 -0.206 ----- -2.698 -2.282 -0.316 RESID 75 (K): -0.428 -0.321 ----- -3.938 -6.206 -0.230 RESID 76 (M): -2.146 -0.212 ----- 0.842 -1.548 -0.187 RESID 77 (K): -2.789 -0.213 ----- -1.291 -0.747 -0.012 RESID 78 (D): -0.657 -0.115 ----- -2.631 ----- 0.062 RESID 79 (T): -0.318 -0.217 ----- -2.882 -2.285 -0.306 RESID 80 (D): 1.185 -0.335 ----- -3.607 -4.925 -0.160 RESID 81 (S): 1.476 -0.050 ----- -4.258 -2.769 -0.511 RESID 82 (E): 0.634 -0.263 ----- -2.608 0.321 -0.416 RESID 83 (E): 1.942 -0.222 ----- -2.866 -0.041 -0.826 RESID 84 (E): 0.603 -0.571 ----- -1.417 -3.591 0.418 RESID 85 (I): 0.681 -0.338 ----- -0.652 -4.008 0.001 RESID 86 (R): 2.592 -0.172 ----- -1.927 -3.341 -0.126 RESID 87 (E): -0.286 -0.347 ----- -1.495 -3.504 0.397 RESID 88 (A): 0.332 -0.702 ----- -0.313 -4.906 0.197 RESID 89 (F): -2.735 -1.536 ----- -1.322 -3.134 0.510 RESID 90 (R): -2.271 -0.862 ----- -2.276 -2.276 -0.272 RESID 91 (V): 0.216 -0.522 ----- -1.633 -3.564 -0.376 RESID 92 (F): -7.334 -0.383 ----- -0.184 -1.817 -0.817 RESID 93 (D): -2.068 0.235 ----- -4.668 -5.772 -0.452 RESID 94 (K): 2.367 -0.286 ----- -3.020 -0.882 -0.876 RESID 95 (D): -3.027 -0.206 ----- -3.976 -5.663 0.084 RESID 96 (G): 0.129 ----- ----- -0.942 ----- -0.920 RESID 97 (N): -0.427 -0.398 ----- -2.677 -3.732 0.167 RESID 98 (G): 5.852 ----- ----- -3.480 ----- 2.107 RESID 99 (Y): -2.983 -0.286 ----- -3.373 -1.581 -0.206 RESID 100 (I): 4.694 0.217 ----- -1.376 -3.425 0.772 RESID 101 (S): 1.056 0.296 ----- -4.794 -0.555 0.456 RESID 102 (A): -3.608 -0.405 ----- -1.713 -3.484 0.376 RESID 103 (A): -0.486 -0.479 ----- -0.257 -2.009 -0.148 RESID 104 (E): -0.377 -0.248 ----- -2.755 -3.019 0.213 RESID 105 (L): 2.228 -0.131 ----- -1.914 -1.436 0.291 RESID 106 (R): -0.324 -0.181 ----- -1.365 0.798 0.420 RESID 107 (H): 1.062 -0.583 ----- -2.600 -3.202 0.642 RESID 108 (V): -0.815 -0.350 ----- -2.199 -3.395 -1.153 RESID 109 (M): -3.097 0.091 ----- -4.458 -2.586 0.057 RESID 110 (T): 2.231 -0.142 ----- -2.414 -2.486 0.635 RESID 111 (N): 4.853 -0.347 ----- -2.009 -3.231 0.076 RESID 112 (L): 0.861 -0.194 ----- -2.229 -1.590 0.225 RESID 113 (G): 1.547 ----- ----- -2.401 ----- 0.201 RESID 114 (E): 1.324 -0.248 ----- -1.744 -3.460 0.097 RESID 115 (K): -0.718 -0.042 ----- -3.441 -0.712 0.108 RESID 116 (L): 1.394 -0.077 ----- -2.353 -0.635 0.232 RESID 117 (T): 1.701 -0.161 ----- -3.064 -1.484 1.102 RESID 118 (D): -0.482 -0.222 ----- -2.842 -3.920 0.090 RESID 119 (E): 1.141 -0.097 ----- -2.029 -3.040 -0.206 RESID 120 (E): 1.230 -0.271 ----- -2.071 -3.747 -0.133 RESID 121 (V): 5.512 -0.414 ----- -1.106 -2.468 0.533 RESID 122 (D): -1.181 -0.130 ----- -3.567 -3.338 -0.680 RESID 123 (E): 0.981 -0.197 ----- -2.414 -3.541 0.137 RESID 124 (M): 1.439 -0.416 ----- -1.972 -3.992 -0.001 RESID 125 (I): 3.961 -0.888 ----- -2.694 -4.946 -0.674 RESID 126 (R): -2.513 -0.117 ----- -3.134 -0.641 -0.303 RESID 127 (E): 0.334 -0.221 ----- -2.100 -3.280 -0.058 RESID 128 (A): -3.662 0.149 ----- -4.400 0.035 -0.234 RESID 129 (D): -0.836 -0.538 ----- -1.267 -4.232 0.172 RESID 130 (I): 6.080 -0.333 ----- -2.245 -1.983 -0.444 RESID 131 (D): -2.881 -0.403 ----- -2.265 -3.788 0.289 RESID 132 (G): -0.512 ----- ----- -1.385 ----- 0.071 RESID 133 (D): 0.094 -0.241 ----- -3.663 -3.842 -0.552 RESID 134 (G): 5.043 ----- ----- -2.163 ----- 1.481 RESID 135 (Q): -1.588 -0.766 ----- -3.970 -3.483 0.247 RESID 136 (V): 4.454 0.667 ----- -2.086 -1.686 0.023 RESID 137 (N): 3.231 0.418 ----- -3.752 -4.226 0.595 RESID 138 (Y): -0.598 -1.162 ----- -0.866 -0.452 0.233 RESID 139 (E): -0.190 -0.470 ----- -1.734 -2.372 -0.134 RESID 140 (E): 0.581 -0.201 ----- -3.087 -3.126 0.604 RESID 141 (F): 4.516 -0.471 ----- -0.933 -1.617 0.945 RESID 142 (V): 3.985 -0.467 ----- -1.059 -2.361 1.311 RESID 143 (Q): 0.108 -0.290 ----- -2.038 -3.075 0.142 RESID 144 (M): 2.878 -0.452 ----- -0.795 -4.298 0.077 RESID 145 (M): -4.077 -0.358 ----- -3.611 -2.386 0.041 RESID 146 (T): -6.127 0.035 ----- -4.606 -1.121 -0.251 RESID 147 (A): 4.772 -0.408 ----- -0.917 -3.570 0.138 DATA CS_STAT_INFO N RMS: 3.040 ppm Count: 144 Average Difference: -0.362 +/- 3.029 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 155 Average Difference: 0.226 +/- 0.330 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: 2.630 ppm Count: 143 Average Difference: 2.280 +/- 1.314 ppm DATA CS_STAT_INFO CB RMS: 3.131 ppm Count: 129 Average Difference: 2.710 +/- 1.575 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 144 Average Difference: -0.071 +/- 0.592 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.378 120.378 121.722 -1.344 RESID 2 (D): HA 4.585 4.585 4.747 -0.162 RESID 2 (D): CA 51.960 51.960 54.878 -2.918 RESID 2 (D): H 8.506 8.506 8.922 -0.416 RESID 3 (Q): N 119.707 119.707 118.729 0.978 RESID 3 (Q): HA 4.212 4.212 4.582 -0.370 RESID 3 (Q): CA 52.735 52.735 55.528 -2.793 RESID 3 (Q): CB 31.074 31.074 31.874 -0.800 RESID 3 (Q): H 8.208 8.208 7.960 0.248 RESID 4 (L): N 123.069 123.069 125.349 -2.280 RESID 4 (L): HA 4.140 4.140 4.705 -0.565 RESID 4 (L): CA 51.658 51.658 54.765 -3.107 RESID 4 (L): CB 39.624 39.624 42.805 -3.181 RESID 4 (L): H 8.181 8.181 8.883 -0.702 RESID 5 (T): N 112.909 112.909 114.801 -1.892 RESID 5 (T): HA 4.322 4.322 4.166 0.156 RESID 5 (T): CA 57.687 57.687 65.242 -7.555 RESID 5 (T): CB 68.580 68.580 67.629 0.951 RESID 5 (T): H 8.607 8.607 8.786 -0.179 RESID 6 (E): N 120.224 120.224 119.939 0.285 RESID 6 (E): HA 3.825 3.825 4.147 -0.322 RESID 6 (E): CA 57.247 57.247 58.897 -1.650 RESID 6 (E): CB 29.136 29.136 29.811 -0.675 RESID 6 (E): H 8.877 8.877 7.955 0.922 RESID 7 (E): N 119.350 119.350 118.291 1.059 RESID 7 (E): HA 3.917 3.917 4.145 -0.228 RESID 7 (E): CA 57.198 57.198 58.389 -1.190 RESID 7 (E): CB 26.274 26.274 28.943 -2.669 RESID 7 (E): H 8.524 8.524 8.598 -0.074 RESID 8 (Q): N 119.917 119.917 116.750 3.167 RESID 8 (Q): HA 3.903 3.903 4.214 -0.311 RESID 8 (Q): CA 55.976 55.976 58.193 -2.217 RESID 8 (Q): CB 26.400 26.400 29.109 -2.709 RESID 8 (Q): H 7.603 7.603 8.003 -0.400 RESID 9 (I): N 119.503 119.503 117.134 2.369 RESID 9 (I): HA 3.639 3.639 4.355 -0.716 RESID 9 (I): CA 63.796 63.796 62.292 1.504 RESID 9 (I): CB 35.178 35.178 39.165 -3.987 RESID 9 (I): H 8.260 8.260 7.521 0.739 RESID 10 (A): N 121.044 121.044 123.422 -2.378 RESID 10 (A): HA 3.961 3.961 4.150 -0.189 RESID 10 (A): CA 52.702 52.702 55.174 -2.472 RESID 10 (A): CB 15.114 15.114 18.021 -2.907 RESID 10 (A): H 7.840 7.840 8.242 -0.402 RESID 11 (E): N 119.113 119.113 118.692 0.421 RESID 11 (E): HA 3.908 3.908 4.177 -0.269 RESID 11 (E): CA 56.563 56.563 57.985 -1.422 RESID 11 (E): CB 26.400 26.400 29.267 -2.867 RESID 11 (E): H 7.635 7.635 8.132 -0.497 RESID 12 (F): N 119.574 119.574 120.374 -0.800 RESID 12 (F): HA 4.786 4.786 4.344 0.442 RESID 12 (F): CA 56.954 56.954 62.113 -5.159 RESID 12 (F): CB 35.064 35.064 39.458 -4.394 RESID 12 (F): H 8.441 8.441 8.010 0.431 RESID 13 (K): N 123.454 123.454 119.853 3.601 RESID 13 (K): HA 3.903 3.903 4.490 -0.587 RESID 13 (K): CA 57.296 57.296 58.791 -1.495 RESID 13 (K): CB 29.592 29.592 32.157 -2.564 RESID 13 (K): H 9.103 9.103 7.824 1.279 RESID 14 (E): N 119.525 119.525 117.842 1.683 RESID 14 (E): HA 3.911 3.911 4.426 -0.515 RESID 14 (E): CA 56.465 56.465 57.944 -1.479 RESID 14 (E): CB 26.502 26.502 29.849 -3.347 RESID 14 (E): H 7.667 7.667 8.051 -0.384 RESID 15 (A): N 121.983 121.983 123.218 -1.235 RESID 15 (A): HA 3.961 3.961 4.253 -0.292 RESID 15 (A): CA 52.751 52.751 54.973 -2.222 RESID 15 (A): CB 15.228 15.228 18.806 -3.578 RESID 15 (A): H 7.816 7.816 8.103 -0.287 RESID 16 (F): N 118.874 118.874 119.364 -0.490 RESID 16 (F): HA 3.095 3.095 4.148 -1.053 RESID 16 (F): CA 59.544 59.544 61.011 -1.467 RESID 16 (F): CB 36.774 36.774 39.196 -2.422 RESID 16 (F): H 8.764 8.764 8.752 0.012 RESID 17 (S): N 111.578 111.578 114.621 -3.043 RESID 17 (S): HA 3.979 3.979 4.278 -0.299 RESID 17 (S): CA 58.567 58.567 60.934 -2.367 RESID 17 (S): CB 60.600 60.600 62.767 -2.167 RESID 17 (S): H 7.825 7.825 8.590 -0.765 RESID 18 (L): N 121.167 121.167 120.554 0.613 RESID 18 (L): HA 3.947 3.947 4.006 -0.059 RESID 18 (L): CA 54.608 54.608 57.360 -2.752 RESID 18 (L): CB 39.638 39.638 42.017 -2.379 RESID 18 (L): H 7.240 7.240 7.367 -0.127 RESID 19 (F): N 114.405 114.405 115.968 -1.563 RESID 19 (F): HA 3.911 3.911 4.397 -0.486 RESID 19 (F): CA 57.247 57.247 59.470 -2.223 RESID 19 (F): CB 33.810 33.810 39.761 -5.951 RESID 19 (F): H 7.090 7.090 7.484 -0.394 RESID 20 (D): N 115.823 115.823 119.942 -4.119 RESID 20 (D): HA 4.476 4.476 4.657 -0.181 RESID 20 (D): CA 49.476 49.476 53.872 -4.396 RESID 20 (D): CB 36.782 36.782 38.516 -1.734 RESID 20 (D): H 7.662 7.662 8.152 -0.490 RESID 21 (K): N 124.906 124.906 120.241 4.665 RESID 21 (K): HA 3.786 3.786 4.171 -0.386 RESID 21 (K): CA 56.025 56.025 57.593 -1.568 RESID 21 (K): CB 29.700 29.700 31.421 -1.721 RESID 21 (K): H 7.539 7.539 7.870 -0.331 RESID 22 (D): N 113.550 113.550 118.917 -5.367 RESID 22 (D): HA 4.431 4.431 4.667 -0.236 RESID 22 (D): CA 49.965 49.965 54.800 -4.835 RESID 22 (D): CB 36.774 36.774 41.145 -4.371 RESID 22 (D): H 7.965 7.965 7.976 -0.011 RESID 23 (G): N 109.354 109.354 107.479 1.875 RESID 23 (G): CA 44.442 44.442 46.386 -1.944 RESID 23 (G): H 7.606 7.606 7.973 -0.367 RESID 24 (D): N 120.643 120.643 120.062 0.581 RESID 24 (D): HA 4.355 4.355 4.751 -0.396 RESID 24 (D): CA 51.040 51.040 54.221 -3.181 RESID 24 (D): CB 37.686 37.686 41.369 -3.683 RESID 24 (D): H 8.266 8.266 8.407 -0.141 RESID 25 (G): N 113.205 113.205 107.808 5.397 RESID 25 (G): CA 42.683 42.683 45.306 -2.623 RESID 25 (G): H 10.545 10.545 8.566 1.979 RESID 26 (T): N 112.852 112.852 109.728 3.124 RESID 26 (T): HA 5.170 5.170 5.261 -0.091 RESID 26 (T): CA 56.954 56.954 59.938 -2.984 RESID 26 (T): CB 69.948 69.948 71.939 -1.990 RESID 26 (T): H 8.020 8.020 7.603 0.417 RESID 27 (I): N 127.005 127.005 119.885 7.120 RESID 27 (I): HA 3.827 3.827 4.343 -0.516 RESID 27 (I): CA 57.931 57.931 60.127 -2.196 RESID 27 (I): CB 37.230 37.230 38.460 -1.230 RESID 27 (I): H 9.689 9.689 8.089 1.600 RESID 28 (T): N 116.439 116.439 120.905 -4.466 RESID 28 (T): HA 4.642 4.642 4.328 0.314 RESID 28 (T): CA 56.612 56.612 62.396 -5.784 RESID 28 (T): CB 69.606 69.606 69.396 0.210 RESID 28 (T): H 8.275 8.275 8.645 -0.370 RESID 29 (T): N 113.287 113.287 116.958 -3.671 RESID 29 (T): HA 3.635 3.635 4.243 -0.608 RESID 29 (T): CA 63.845 63.845 62.946 0.899 RESID 29 (T): CB 65.616 65.616 68.804 -3.188 RESID 29 (T): H 9.054 9.054 8.564 0.490 RESID 30 (K): N 121.230 121.230 120.413 0.817 RESID 30 (K): HA 3.903 3.903 4.272 -0.369 RESID 30 (K): CA 56.465 56.465 58.260 -1.795 RESID 30 (K): CB 29.700 29.700 32.652 -2.952 RESID 30 (K): H 7.578 7.578 7.821 -0.243 RESID 31 (E): N 122.002 122.002 118.309 3.693 RESID 31 (E): HA 3.863 3.863 4.287 -0.424 RESID 31 (E): CA 57.149 57.149 57.691 -0.543 RESID 31 (E): CB 26.058 26.058 28.447 -2.389 RESID 31 (E): H 7.712 7.712 8.611 -0.899 RESID 32 (L): N 119.130 119.130 117.249 1.881 RESID 32 (L): HA 3.925 3.925 4.095 -0.170 RESID 32 (L): CA 55.529 55.529 56.674 -1.145 RESID 32 (L): CB 39.981 39.981 40.147 -0.166 RESID 32 (L): H 8.509 8.509 7.588 0.921 RESID 33 (G): N 103.747 103.747 103.788 -0.041 RESID 33 (G): CA 45.664 45.664 45.715 -0.051 RESID 33 (G): H 8.388 8.388 8.208 0.180 RESID 34 (T): N 117.487 117.487 116.627 0.860 RESID 34 (T): HA 3.795 3.795 4.250 -0.455 RESID 34 (T): CA 64.285 64.285 64.654 -0.369 RESID 34 (T): CB 66.186 66.186 68.751 -2.565 RESID 34 (T): H 7.935 7.935 7.661 0.274 RESID 35 (V): N 120.287 120.287 119.690 0.597 RESID 35 (V): H 7.089 7.089 7.307 -0.218 RESID 36 (M): N 117.816 117.816 118.414 -0.598 RESID 36 (M): HA 3.911 3.911 4.233 -0.322 RESID 36 (M): CA 57.101 57.101 58.692 -1.591 RESID 36 (M): CB 29.929 29.929 32.667 -2.738 RESID 36 (M): H 8.318 8.318 7.952 0.366 RESID 37 (R): N 117.706 117.706 119.502 -1.796 RESID 37 (R): HA 4.698 4.698 4.101 0.597 RESID 37 (R): CA 56.172 56.172 59.172 -3.000 RESID 37 (R): CB 27.084 27.084 30.086 -3.002 RESID 37 (R): H 8.233 8.233 7.915 0.318 RESID 38 (S): N 118.974 118.974 114.831 4.143 RESID 38 (S): HA 4.187 4.187 4.385 -0.198 RESID 38 (S): CA 59.251 59.251 60.975 -1.724 RESID 38 (S): CB 67.782 67.782 63.102 4.680 RESID 38 (S): H 7.874 7.874 7.787 0.087 RESID 39 (L): N 118.835 118.835 121.655 -2.820 RESID 39 (L): HA 4.139 4.139 4.392 -0.253 RESID 39 (L): CA 51.333 51.333 55.069 -3.736 RESID 39 (L): CB 39.638 39.638 41.730 -2.092 RESID 39 (L): H 7.248 7.248 7.789 -0.541 RESID 40 (G): N 104.990 104.990 107.068 -2.078 RESID 40 (G): CA 42.878 42.878 45.529 -2.651 RESID 40 (G): H 7.471 7.471 7.546 -0.075 RESID 41 (Q): N 118.032 118.032 118.647 -0.615 RESID 41 (Q): HA 4.370 4.370 4.591 -0.222 RESID 41 (Q): CA 51.187 51.187 54.218 -3.031 RESID 41 (Q): CB 30.618 30.618 31.270 -0.652 RESID 41 (Q): H 7.860 7.860 7.872 -0.012 RESID 42 (N): N 115.671 115.671 116.151 -0.480 RESID 42 (N): HA 5.094 5.094 5.080 0.014 RESID 42 (N): CA 48.694 48.694 50.367 -1.673 RESID 42 (N): CB 36.554 36.554 40.095 -3.541 RESID 42 (N): H 8.561 8.561 8.357 0.204 RESID 43 (P): HA 4.711 4.711 4.627 0.084 RESID 44 (T): N 113.509 113.509 117.968 -4.459 RESID 44 (T): HA 4.321 4.321 4.508 -0.187 RESID 44 (T): CA 57.638 57.638 60.560 -2.922 RESID 44 (T): CB 68.466 68.466 69.122 -0.656 RESID 44 (T): H 8.882 8.882 8.335 0.547 RESID 45 (E): N 120.506 120.506 127.313 -6.807 RESID 45 (E): HA 3.880 3.880 3.890 -0.010 RESID 45 (E): CA 57.101 57.101 59.869 -2.768 RESID 45 (E): CB 26.274 26.274 29.388 -3.114 RESID 45 (E): H 8.662 8.662 8.704 -0.042 RESID 46 (A): N 120.586 120.586 119.302 1.284 RESID 46 (A): HA 3.925 3.925 4.134 -0.209 RESID 46 (A): CA 52.311 52.311 54.318 -2.007 RESID 46 (A): CB 15.080 15.080 18.312 -3.232 RESID 46 (A): H 8.139 8.139 8.465 -0.326 RESID 47 (E): N 118.171 118.171 118.899 -0.728 RESID 47 (E): HA 3.876 3.876 4.080 -0.204 RESID 47 (E): CA 56.270 56.270 58.850 -2.580 RESID 47 (E): CB 26.286 26.286 29.982 -3.696 RESID 47 (E): H 7.597 7.597 7.424 0.173 RESID 48 (L): N 120.228 120.228 115.991 4.237 RESID 48 (L): HA 3.927 3.927 4.095 -0.168 RESID 48 (L): CA 55.048 55.048 57.901 -2.853 RESID 48 (L): CB 39.981 39.981 40.254 -0.273 RESID 48 (L): H 7.848 7.848 7.504 0.344 RESID 49 (Q): N 117.910 117.910 118.866 -0.956 RESID 49 (Q): HA 3.901 3.901 4.076 -0.175 RESID 49 (Q): CA 55.732 55.732 58.947 -3.215 RESID 49 (Q): CB 27.882 27.882 28.383 -0.501 RESID 49 (Q): H 8.037 8.037 7.852 0.185 RESID 50 (D): N 119.284 119.284 117.957 1.327 RESID 50 (D): HA 4.157 4.157 4.544 -0.387 RESID 50 (D): CA 54.706 54.706 56.065 -1.359 RESID 50 (D): CB 37.572 37.572 41.114 -3.542 RESID 50 (D): H 8.010 8.010 7.795 0.215 RESID 51 (M): N 119.245 119.245 117.403 1.842 RESID 51 (M): HA 3.923 3.923 4.383 -0.460 RESID 51 (M): CA 56.563 56.563 58.404 -1.841 RESID 51 (M): CB 29.478 29.478 34.382 -4.904 RESID 51 (M): H 7.614 7.614 7.365 0.249 RESID 52 (I): N 117.584 117.584 119.493 -1.909 RESID 52 (I): HA 3.328 3.328 3.803 -0.475 RESID 52 (I): CA 61.890 61.890 64.826 -2.936 RESID 52 (I): CB 34.494 34.494 38.023 -3.529 RESID 52 (I): H 7.514 7.514 8.972 -1.458 RESID 53 (N): N 117.126 117.126 116.889 0.237 RESID 53 (N): HA 4.222 4.222 4.665 -0.443 RESID 53 (N): CA 53.093 53.093 55.491 -2.398 RESID 53 (N): CB 35.292 35.292 38.861 -3.569 RESID 53 (N): H 8.418 8.418 7.627 0.791 RESID 54 (E): N 116.380 116.380 116.532 -0.152 RESID 54 (E): HA 3.903 3.903 4.224 -0.321 RESID 54 (E): CA 56.123 56.123 58.119 -1.996 RESID 54 (E): CB 26.400 26.400 30.554 -4.154 RESID 54 (E): H 7.466 7.466 8.244 -0.778 RESID 55 (V): N 108.622 108.622 112.060 -3.438 RESID 55 (V): HA 4.314 4.314 4.280 0.034 RESID 55 (V): CA 58.176 58.176 62.104 -3.928 RESID 55 (V): CB 30.162 30.162 32.077 -1.915 RESID 55 (V): H 7.044 7.044 7.569 -0.525 RESID 56 (D): N 121.430 121.430 120.210 1.220 RESID 56 (D): HA 4.390 4.390 4.671 -0.281 RESID 56 (D): CA 50.991 50.991 52.303 -1.312 RESID 56 (D): CB 36.896 36.896 38.240 -1.344 RESID 56 (D): H 7.561 7.561 8.003 -0.442 RESID 57 (A): N 131.840 131.840 124.648 7.192 RESID 57 (A): HA 4.053 4.053 4.140 -0.087 RESID 57 (A): CA 51.480 51.480 54.679 -3.199 RESID 57 (A): CB 16.793 16.793 19.034 -2.241 RESID 57 (A): H 8.357 8.357 7.907 0.450 RESID 58 (D): N 113.565 113.565 116.768 -3.203 RESID 58 (D): HA 4.490 4.490 4.722 -0.232 RESID 58 (D): CA 49.916 49.916 52.779 -2.863 RESID 58 (D): CB 36.774 36.774 41.103 -4.329 RESID 58 (D): H 7.985 7.985 8.187 -0.202 RESID 59 (G): N 108.187 108.187 108.669 -0.482 RESID 59 (G): CA 44.491 44.491 46.327 -1.836 RESID 59 (G): H 7.424 7.424 7.747 -0.323 RESID 60 (N): N 118.065 118.065 120.827 -2.762 RESID 60 (N): HA 4.446 4.446 4.756 -0.310 RESID 60 (N): CA 49.769 49.769 53.278 -3.509 RESID 60 (N): CB 36.554 36.554 38.936 -2.382 RESID 60 (N): H 7.919 7.919 8.454 -0.535 RESID 61 (G): N 113.247 113.247 106.301 6.946 RESID 61 (G): CA 42.878 42.878 46.338 -3.460 RESID 61 (G): H 10.485 10.485 8.616 1.869 RESID 62 (T): N 108.699 108.699 110.875 -2.176 RESID 62 (T): HA 4.580 4.580 4.447 0.133 RESID 62 (T): CA 56.661 56.661 60.130 -3.469 RESID 62 (T): H 7.511 7.511 7.067 0.444 RESID 63 (I): N 122.834 122.834 119.801 3.033 RESID 63 (I): HA 5.054 5.054 4.480 0.574 RESID 63 (I): CA 57.101 57.101 59.445 -2.344 RESID 63 (I): CB 37.344 37.344 41.787 -4.443 RESID 63 (I): H 8.741 8.741 8.159 0.582 RESID 64 (D): N 127.818 127.818 121.134 6.684 RESID 64 (D): HA 5.238 5.238 5.199 0.039 RESID 64 (D): CA 49.378 49.378 52.363 -2.985 RESID 64 (D): CB 36.782 36.782 43.804 -7.022 RESID 64 (D): H 8.702 8.702 8.268 0.434 RESID 65 (F): N 118.653 118.653 119.550 -0.897 RESID 65 (F): HA 3.861 3.861 4.005 -0.144 RESID 65 (F): CA 60.717 60.717 63.335 -2.618 RESID 65 (F): CB 33.126 33.126 37.353 -4.227 RESID 65 (F): H 8.847 8.847 8.871 -0.024 RESID 67 (E): N 117.631 117.631 117.636 -0.005 RESID 67 (E): HA 3.903 3.903 4.083 -0.180 RESID 67 (E): CA 56.337 56.337 59.200 -2.863 RESID 67 (E): CB 26.045 26.045 28.923 -2.878 RESID 67 (E): H 7.940 7.940 8.838 -0.898 RESID 68 (F): N 123.289 123.289 119.273 4.016 RESID 68 (F): HA 3.840 3.840 4.337 -0.497 RESID 68 (F): CA 58.727 58.727 60.740 -2.013 RESID 68 (F): CB 37.572 37.572 39.405 -1.833 RESID 68 (F): H 8.757 8.757 7.622 1.135 RESID 69 (L): N 118.867 118.867 117.827 1.040 RESID 69 (L): HA 3.245 3.245 4.089 -0.844 RESID 69 (L): CA 55.158 55.158 57.710 -2.552 RESID 69 (L): CB 38.256 38.256 41.463 -3.207 RESID 69 (L): H 8.403 8.403 7.677 0.726 RESID 70 (T): N 116.302 116.302 110.468 5.834 RESID 70 (T): HA 3.624 3.624 3.971 -0.347 RESID 70 (T): CA 63.843 63.843 65.235 -1.392 RESID 70 (T): CB 65.502 65.502 68.724 -3.222 RESID 70 (T): H 7.540 7.540 7.330 0.210 RESID 71 (M): N 121.710 121.710 121.281 0.429 RESID 71 (M): HA 3.903 3.903 4.229 -0.326 RESID 71 (M): CA 56.303 56.303 57.694 -1.391 RESID 71 (M): CB 29.706 29.706 31.776 -2.070 RESID 71 (M): H 7.723 7.723 7.423 0.300 RESID 72 (M): N 116.535 116.535 118.126 -1.591 RESID 72 (M): HA 3.773 3.773 4.269 -0.496 RESID 72 (M): CA 53.307 53.307 56.719 -3.412 RESID 72 (M): CB 28.787 28.787 31.943 -3.156 RESID 72 (M): H 7.982 7.982 7.382 0.600 RESID 73 (A): N 121.584 121.584 122.850 -1.266 RESID 73 (A): HA 3.880 3.880 3.999 -0.119 RESID 73 (A): CA 52.095 52.095 54.635 -2.540 RESID 73 (A): CB 15.342 15.342 18.069 -2.727 RESID 73 (A): H 8.074 8.074 7.606 0.468 RESID 74 (R): N 115.784 115.784 116.611 -0.827 RESID 74 (R): HA 3.903 3.903 4.144 -0.241 RESID 74 (R): CA 55.731 55.731 58.131 -2.400 RESID 74 (R): CB 27.987 27.987 30.392 -2.405 RESID 74 (R): H 7.358 7.358 7.642 -0.284 RESID 75 (K): N 117.245 117.245 118.112 -0.867 RESID 75 (K): HA 3.949 3.949 4.262 -0.313 RESID 75 (K): CA 53.947 53.947 57.577 -3.630 RESID 75 (K): CB 26.400 26.400 32.204 -5.804 RESID 75 (K): H 7.640 7.640 7.651 -0.011 RESID 76 (M): N 117.971 117.971 119.319 -1.348 RESID 76 (M): HA 4.242 4.242 4.410 -0.168 RESID 76 (M): CA 53.947 53.947 54.951 -1.004 RESID 76 (M): CB 29.478 29.478 31.668 -2.190 RESID 76 (M): H 7.794 7.794 7.806 -0.012 RESID 77 (K): N 119.902 119.902 121.803 -1.901 RESID 77 (K): HA 4.152 4.152 4.370 -0.218 RESID 77 (K): CA 54.283 54.283 56.058 -1.775 RESID 77 (K): CB 29.478 29.478 30.940 -1.462 RESID 77 (K): H 7.622 7.622 7.525 0.097 RESID 78 (D): N 119.146 119.146 123.113 -3.967 RESID 78 (D): HA 4.243 4.243 4.375 -0.132 RESID 78 (D): CA 52.061 52.061 54.972 -2.911 RESID 78 (D): H 7.991 7.991 8.433 -0.442 RESID 79 (T): N 112.750 112.750 113.782 -1.032 RESID 79 (T): HA 4.170 4.170 4.434 -0.264 RESID 79 (T): CA 59.030 59.030 62.022 -2.992 RESID 79 (T): CB 67.668 67.668 69.605 -1.937 RESID 79 (T): H 7.587 7.587 8.048 -0.461 RESID 80 (D): N 122.888 122.888 126.284 -3.396 RESID 80 (D): HA 4.371 4.371 4.844 -0.473 RESID 80 (D): CA 50.850 50.850 53.805 -2.955 RESID 80 (D): CB 37.353 37.353 43.263 -5.910 RESID 80 (D): H 8.354 8.354 8.615 -0.261 RESID 81 (S): N 117.571 117.571 115.806 1.765 RESID 81 (S): HA 4.115 4.115 4.486 -0.371 RESID 81 (S): CA 57.717 57.717 59.334 -1.617 RESID 81 (S): CB 60.884 60.884 64.213 -3.329 RESID 81 (S): H 8.232 8.232 8.733 -0.501 RESID 82 (E): N 121.860 121.860 122.246 -0.386 RESID 82 (E): HA 3.883 3.883 4.085 -0.202 RESID 82 (E): CA 56.707 56.707 59.529 -2.822 RESID 82 (E): CB 29.592 29.592 29.358 0.234 RESID 82 (E): H 8.364 8.364 8.790 -0.426 RESID 83 (E): N 119.398 119.398 117.899 1.499 RESID 83 (E): HA 3.883 3.883 4.101 -0.218 RESID 83 (E): CA 56.606 56.606 59.354 -2.748 RESID 83 (E): CB 29.364 29.364 29.291 0.073 RESID 83 (E): H 8.032 8.032 8.787 -0.755 RESID 84 (E): N 118.279 118.279 118.296 -0.017 RESID 84 (E): HA 3.871 3.871 4.415 -0.544 RESID 84 (E): CA 56.606 56.606 57.956 -1.350 RESID 84 (E): CB 25.817 25.817 29.489 -3.672 RESID 84 (E): H 8.153 8.153 7.663 0.490 RESID 85 (I): N 120.970 120.970 120.463 0.507 RESID 85 (I): HA 3.612 3.612 3.978 -0.366 RESID 85 (I): CA 63.439 63.439 64.187 -0.748 RESID 85 (I): CB 34.608 34.608 38.532 -3.924 RESID 85 (I): H 7.927 7.927 7.850 0.077 RESID 86 (R): N 121.766 121.766 119.406 2.360 RESID 86 (R): HA 4.008 4.008 4.266 -0.258 RESID 86 (R): CA 57.515 57.515 59.323 -1.808 RESID 86 (R): CB 26.856 26.856 29.509 -2.653 RESID 86 (R): H 8.233 8.233 8.716 -0.483 RESID 87 (E): N 118.369 118.369 120.161 -1.792 RESID 87 (E): HA 3.902 3.902 4.255 -0.353 RESID 87 (E): CA 56.606 56.606 58.078 -1.472 RESID 87 (E): CB 25.817 25.817 29.162 -3.345 RESID 87 (E): H 8.156 8.156 7.922 0.234 RESID 88 (A): N 120.337 120.337 120.509 -0.172 RESID 88 (A): HA 3.949 3.949 4.663 -0.714 RESID 88 (A): CA 52.263 52.263 52.934 -0.671 RESID 88 (A): CB 15.080 15.080 20.107 -5.027 RESID 88 (A): H 7.877 7.877 7.719 0.158 RESID 89 (F): N 118.191 118.191 121.465 -3.274 RESID 89 (F): HA 3.115 3.115 4.337 -1.222 RESID 89 (F): CA 59.703 59.703 61.551 -1.848 RESID 89 (F): CB 36.774 36.774 39.835 -3.061 RESID 89 (F): H 8.459 8.459 8.883 -0.424 RESID 90 (R): N 115.953 115.953 118.050 -2.097 RESID 90 (R): HA 3.905 3.905 3.976 -0.071 RESID 90 (R): CA 56.168 56.168 58.142 -1.974 RESID 90 (R): CB 27.654 27.654 29.829 -2.175 RESID 90 (R): H 7.764 7.764 7.787 -0.023 RESID 91 (V): N 118.202 118.202 117.356 0.846 RESID 91 (V): HA 3.285 3.285 3.884 -0.599 RESID 91 (V): CA 63.357 63.357 64.887 -1.530 RESID 91 (V): CB 28.444 28.444 32.068 -3.624 RESID 91 (V): H 7.229 7.229 7.306 -0.077 RESID 92 (F): N 112.447 112.447 118.580 -6.133 RESID 92 (F): HA 3.945 3.945 4.297 -0.352 RESID 92 (F): CA 58.029 58.029 56.813 1.216 RESID 92 (F): CB 38.838 38.838 40.201 -1.363 RESID 92 (F): H 6.699 6.699 7.388 -0.689 RESID 93 (D): N 116.461 116.461 120.353 -3.892 RESID 93 (D): HA 4.476 4.476 4.426 0.050 RESID 93 (D): CA 49.525 49.525 52.745 -3.220 RESID 93 (D): CB 35.183 35.183 40.404 -5.221 RESID 93 (D): H 7.881 7.881 7.954 -0.073 RESID 94 (K): N 125.494 125.494 124.424 1.070 RESID 94 (K): HA 3.668 3.668 4.006 -0.338 RESID 94 (K): CA 55.976 55.976 58.802 -2.826 RESID 94 (K): CB 31.414 31.414 32.234 -0.820 RESID 94 (K): H 7.596 7.596 8.399 -0.803 RESID 95 (D): N 114.015 114.015 116.503 -2.488 RESID 95 (D): HA 4.415 4.415 4.637 -0.222 RESID 95 (D): CA 50.307 50.307 54.202 -3.895 RESID 95 (D): CB 36.774 36.774 44.058 -7.284 RESID 95 (D): H 8.097 8.097 7.550 0.547 RESID 96 (G): N 109.147 109.147 109.376 -0.229 RESID 96 (G): CA 44.344 44.344 45.252 -0.908 RESID 96 (G): H 7.677 7.677 8.455 -0.778 RESID 97 (N): N 119.575 119.575 120.530 -0.955 RESID 97 (N): HA 4.500 4.500 4.874 -0.374 RESID 97 (N): CA 49.916 49.916 52.613 -2.697 RESID 97 (N): CB 35.183 35.183 39.196 -4.013 RESID 97 (N): H 8.252 8.252 7.919 0.333 RESID 98 (G): N 112.465 112.465 107.755 4.710 RESID 98 (G): CA 42.292 42.292 45.936 -3.644 RESID 98 (G): H 10.462 10.462 8.378 2.084 RESID 99 (Y): N 116.256 116.256 120.191 -3.935 RESID 99 (Y): HA 4.882 4.882 4.982 -0.100 RESID 99 (Y): CA 53.582 53.582 57.151 -3.569 RESID 99 (Y): CB 39.981 39.981 41.431 -1.450 RESID 99 (Y): H 7.557 7.557 7.219 0.338 RESID 100 (I): N 126.957 126.957 120.824 6.133 RESID 100 (I): HA 4.457 4.457 4.340 0.117 RESID 100 (I): CA 58.616 58.616 60.165 -1.549 RESID 100 (I): CB 36.432 36.432 39.103 -2.671 RESID 100 (I): H 9.972 9.972 8.861 1.111 RESID 101 (S): N 123.739 123.739 121.393 2.346 RESID 101 (S): HA 4.711 4.711 4.356 0.355 RESID 101 (S): CA 52.897 52.897 58.273 -5.376 RESID 101 (S): CB 64.134 64.134 64.155 -0.021 RESID 101 (S): H 8.844 8.844 8.670 0.174 RESID 102 (A): N 123.028 123.028 127.957 -4.929 RESID 102 (A): HA 3.711 3.711 4.241 -0.530 RESID 102 (A): CA 53.093 53.093 55.085 -1.992 RESID 102 (A): CB 15.114 15.114 19.201 -4.087 RESID 102 (A): H 9.178 9.178 8.656 0.522 RESID 103 (A): N 118.443 118.443 118.203 0.240 RESID 103 (A): HA 3.861 3.861 4.356 -0.495 RESID 103 (A): CA 52.409 52.409 52.799 -0.390 RESID 103 (A): CB 15.456 15.456 17.759 -2.304 RESID 103 (A): H 8.132 8.132 8.323 -0.191 RESID 104 (E): N 120.139 120.139 120.075 0.064 RESID 104 (E): HA 3.839 3.839 4.150 -0.311 RESID 104 (E): CA 56.563 56.563 59.550 -2.987 RESID 104 (E): CB 26.400 26.400 29.643 -3.243 RESID 104 (E): H 7.786 7.786 7.703 0.083 RESID 105 (L): N 121.545 121.545 119.455 2.090 RESID 105 (L): HA 3.902 3.902 3.971 -0.069 RESID 105 (L): CA 55.732 55.732 58.045 -2.313 RESID 105 (L): CB 40.209 40.209 41.504 -1.295 RESID 105 (L): H 8.240 8.240 8.194 0.046 RESID 106 (R): N 118.625 118.625 118.703 -0.078 RESID 106 (R): HA 3.839 3.839 3.967 -0.128 RESID 106 (R): CA 57.345 57.345 59.151 -1.806 RESID 106 (R): CB 30.390 30.390 29.360 1.030 RESID 106 (R): H 8.761 8.761 8.511 0.250 RESID 107 (H): N 119.052 119.052 119.421 -0.369 RESID 107 (H): HA 3.902 3.902 4.396 -0.494 RESID 107 (H): CA 56.807 56.807 59.609 -2.802 RESID 107 (H): CB 27.198 27.198 30.150 -2.952 RESID 107 (H): H 7.946 7.946 7.484 0.462 RESID 108 (V): N 119.160 119.160 120.530 -1.370 RESID 108 (V): HA 3.442 3.442 3.817 -0.375 RESID 108 (V): CA 64.285 64.285 65.214 -0.929 RESID 108 (V): CB 28.908 28.908 31.223 -2.315 RESID 108 (V): H 7.736 7.736 8.535 -0.799 RESID 109 (M): N 115.333 115.333 116.610 -1.277 RESID 109 (M): HA 4.139 4.139 4.005 0.134 RESID 109 (M): CA 54.686 54.686 57.693 -3.007 RESID 109 (M): CB 29.706 29.706 30.829 -1.123 RESID 109 (M): H 8.074 8.074 8.932 -0.858 RESID 110 (T): N 116.714 116.714 113.622 3.092 RESID 110 (T): HA 3.935 3.935 4.208 -0.273 RESID 110 (T): CA 63.845 63.845 66.607 -2.762 RESID 110 (T): CB 66.072 66.072 68.527 -2.455 RESID 110 (T): H 8.515 8.515 7.793 0.722 RESID 111 (N): N 123.784 123.784 120.464 3.320 RESID 111 (N): HA 4.242 4.242 4.553 -0.311 RESID 111 (N): CA 53.093 53.093 55.087 -1.994 RESID 111 (N): CB 35.292 35.292 37.715 -2.423 RESID 111 (N): H 7.890 7.890 7.877 0.013 RESID 112 (L): N 118.227 118.227 118.169 0.058 RESID 112 (L): HA 4.115 4.115 4.251 -0.136 RESID 112 (L): CA 52.653 52.653 55.279 -2.626 RESID 112 (L): CB 39.738 39.738 41.804 -2.066 RESID 112 (L): H 7.621 7.621 7.534 0.087 RESID 113 (G): N 106.787 106.787 105.120 1.667 RESID 113 (G): CA 42.536 42.536 45.086 -2.550 RESID 113 (G): H 7.701 7.701 7.542 0.159 RESID 114 (E): N 120.288 120.288 120.063 0.225 RESID 114 (E): HA 4.242 4.242 4.481 -0.239 RESID 114 (E): CA 52.067 52.067 53.687 -1.620 RESID 114 (E): CB 26.616 26.616 29.607 -2.991 RESID 114 (E): H 7.864 7.864 7.795 0.069 RESID 115 (K): N 124.987 124.987 125.895 -0.908 RESID 115 (K): HA 4.223 4.223 4.102 0.121 RESID 115 (K): CA 52.848 52.848 56.673 -3.825 RESID 115 (K): CB 30.957 30.957 31.471 -0.514 RESID 115 (K): H 8.491 8.491 8.416 0.075 RESID 116 (L): N 124.912 124.912 121.675 3.237 RESID 116 (L): HA 4.712 4.712 4.727 -0.015 RESID 116 (L): CA 51.089 51.089 53.161 -2.072 RESID 116 (L): CB 42.588 42.588 43.920 -1.333 RESID 116 (L): H 7.978 7.978 7.745 0.233 RESID 117 (T): N 114.220 114.220 112.853 1.367 RESID 117 (T): HA 4.302 4.302 4.391 -0.089 RESID 117 (T): CA 57.834 57.834 60.214 -2.380 RESID 117 (T): CB 68.580 68.580 70.679 -2.099 RESID 117 (T): H 9.093 9.093 8.054 1.039 RESID 118 (D): N 120.925 120.925 121.265 -0.340 RESID 118 (D): HA 4.058 4.058 4.285 -0.227 RESID 118 (D): CA 55.243 55.243 57.980 -2.737 RESID 118 (D): CB 37.002 37.002 40.812 -3.810 RESID 118 (D): H 8.764 8.764 8.630 0.134 RESID 119 (E): N 119.395 119.395 118.183 1.212 RESID 119 (E): HA 3.927 3.927 3.999 -0.072 RESID 119 (E): CA 57.149 57.149 59.210 -2.061 RESID 119 (E): CB 25.931 25.931 28.874 -2.943 RESID 119 (E): H 8.509 8.509 8.693 -0.184 RESID 120 (E): N 119.909 119.909 118.933 0.976 RESID 120 (E): HA 3.896 3.896 4.148 -0.252 RESID 120 (E): CA 56.319 56.319 58.433 -2.114 RESID 120 (E): CB 25.830 25.830 29.996 -4.166 RESID 120 (E): H 7.585 7.585 7.622 -0.037 RESID 121 (V): N 122.092 122.092 118.052 4.040 RESID 121 (V): HA 3.442 3.442 3.809 -0.367 RESID 121 (V): CA 64.090 64.090 65.546 -1.456 RESID 121 (V): CB 28.680 28.680 31.474 -2.794 RESID 121 (V): H 7.849 7.849 7.181 0.668 RESID 122 (D): N 120.167 120.167 120.977 -0.810 RESID 122 (D): HA 4.157 4.157 4.303 -0.146 RESID 122 (D): CA 54.901 54.901 58.276 -3.375 RESID 122 (D): CB 37.572 37.572 40.827 -3.255 RESID 122 (D): H 7.912 7.912 8.682 -0.770 RESID 123 (E): N 119.087 119.087 118.017 1.070 RESID 123 (E): HA 3.896 3.896 4.138 -0.242 RESID 123 (E): CA 56.612 56.612 58.992 -2.380 RESID 123 (E): CB 26.172 26.172 29.543 -3.371 RESID 123 (E): H 7.839 7.839 8.023 -0.184 RESID 124 (M): N 118.897 118.897 116.834 2.063 RESID 124 (M): HA 3.867 3.867 4.227 -0.360 RESID 124 (M): CA 56.905 56.905 58.683 -1.778 RESID 124 (M): CB 29.250 29.250 33.351 -4.101 RESID 124 (M): H 7.433 7.433 7.391 0.042 RESID 125 (I): N 118.001 118.001 112.817 5.184 RESID 125 (I): HA 3.380 3.380 4.400 -1.020 RESID 125 (I): CA 60.131 60.131 62.090 -1.959 RESID 125 (I): CB 33.240 33.240 38.868 -5.628 RESID 125 (I): H 7.658 7.658 8.055 -0.397 RESID 126 (R): N 117.720 117.720 119.878 -2.158 RESID 126 (R): HA 3.883 3.883 4.148 -0.265 RESID 126 (R): CA 56.673 56.673 59.293 -2.620 RESID 126 (R): CB 29.478 29.478 30.228 -0.750 RESID 126 (R): H 7.974 7.974 8.291 -0.317 RESID 127 (E): N 117.050 117.050 117.207 -0.157 RESID 127 (E): HA 3.967 3.967 4.272 -0.305 RESID 127 (E): CA 56.319 56.319 58.273 -1.954 RESID 127 (E): CB 26.286 26.286 29.880 -3.594 RESID 127 (E): H 7.635 7.635 7.877 -0.242 RESID 128 (A): N 116.966 116.966 120.845 -3.879 RESID 128 (A): HA 4.500 4.500 4.436 0.064 RESID 128 (A): CA 48.205 48.205 52.600 -4.396 RESID 128 (A): CB 20.105 20.105 19.943 0.162 RESID 128 (A): H 7.155 7.155 7.359 -0.204 RESID 129 (D): N 118.033 118.033 119.006 -0.973 RESID 129 (D): HA 4.351 4.351 4.906 -0.555 RESID 129 (D): CA 51.822 51.822 53.206 -1.384 RESID 129 (D): CB 37.686 37.686 41.766 -4.080 RESID 129 (D): H 7.806 7.806 7.632 0.174 RESID 130 (I): N 127.927 127.927 121.389 6.538 RESID 130 (I): HA 3.797 3.797 4.125 -0.328 RESID 130 (I): CA 60.522 60.522 63.026 -2.504 RESID 130 (I): CB 36.090 36.090 38.140 -2.050 RESID 130 (I): H 8.115 8.115 8.571 -0.456 RESID 131 (D): N 116.634 116.634 119.578 -2.944 RESID 131 (D): HA 4.343 4.343 4.736 -0.393 RESID 131 (D): CA 51.187 51.187 53.444 -2.257 RESID 131 (D): CB 37.468 37.468 41.242 -3.774 RESID 131 (D): H 8.202 8.202 7.962 0.240 RESID 132 (G): N 108.586 108.586 109.012 -0.426 RESID 132 (G): CA 44.638 44.638 46.021 -1.383 RESID 132 (G): H 7.535 7.535 7.466 0.069 RESID 133 (D): N 120.377 120.377 120.235 0.142 RESID 133 (D): HA 4.351 4.351 4.589 -0.238 RESID 133 (D): CA 50.942 50.942 54.531 -3.589 RESID 133 (D): CB 37.458 37.458 41.312 -3.854 RESID 133 (D): H 8.215 8.215 8.780 -0.565 RESID 134 (G): N 112.226 112.226 107.484 4.742 RESID 134 (G): CA 43.122 43.122 45.348 -2.226 RESID 134 (G): H 9.971 9.971 8.567 1.404 RESID 135 (Q): N 115.229 115.229 116.885 -1.656 RESID 135 (Q): HA 4.131 4.131 4.941 -0.810 RESID 135 (Q): CA 50.454 50.454 54.396 -3.942 RESID 135 (Q): CB 30.614 30.614 34.105 -3.491 RESID 135 (Q): H 7.835 7.835 7.568 0.267 RESID 136 (V): N 125.238 125.238 121.015 4.223 RESID 136 (V): HA 5.096 5.096 4.357 0.739 RESID 136 (V): CA 58.713 58.713 60.568 -1.855 RESID 136 (V): CB 31.416 31.416 32.874 -1.458 RESID 136 (V): H 8.958 8.958 8.756 0.202 RESID 137 (N): N 129.058 129.058 125.823 3.235 RESID 137 (N): HA 5.226 5.226 4.960 0.266 RESID 137 (N): CA 48.352 48.352 52.139 -3.788 RESID 137 (N): CB 35.640 35.640 39.957 -4.317 RESID 137 (N): H 9.435 9.435 8.807 0.628 RESID 138 (Y): N 118.627 118.627 119.749 -1.122 RESID 138 (Y): HA 3.192 3.192 4.087 -0.895 RESID 138 (Y): CA 59.669 59.669 60.449 -0.780 RESID 138 (Y): CB 37.572 37.572 37.714 -0.142 RESID 138 (Y): H 8.146 8.146 7.850 0.296 RESID 139 (E): N 118.701 118.701 118.769 -0.068 RESID 139 (E): HA 3.511 3.511 3.945 -0.434 RESID 139 (E): CA 57.540 57.540 59.244 -1.704 RESID 139 (E): CB 26.274 26.274 28.622 -2.348 RESID 139 (E): H 7.974 7.974 8.094 -0.120 RESID 140 (E): N 119.774 119.774 119.634 0.140 RESID 140 (E): HA 3.911 3.911 4.168 -0.257 RESID 140 (E): CA 56.025 56.025 58.989 -2.964 RESID 140 (E): CB 26.274 26.274 29.427 -3.153 RESID 140 (E): H 8.676 8.676 8.035 0.641 RESID 141 (F): N 124.074 124.074 119.691 4.383 RESID 141 (F): HA 3.647 3.647 4.311 -0.664 RESID 141 (F): CA 59.447 59.447 60.692 -1.245 RESID 141 (F): CB 37.686 37.686 39.485 -1.799 RESID 141 (F): H 8.507 8.507 7.629 0.878 RESID 142 (V): N 119.203 119.203 115.548 3.655 RESID 142 (V): HA 2.958 2.958 3.649 -0.691 RESID 142 (V): CA 64.432 64.432 64.811 -0.379 RESID 142 (V): CB 28.908 28.908 30.750 -1.842 RESID 142 (V): H 8.639 8.639 7.444 1.195 RESID 143 (Q): N 120.173 120.173 119.478 0.695 RESID 143 (Q): HA 3.671 3.671 3.950 -0.279 RESID 143 (Q): CA 56.514 56.514 58.743 -2.229 RESID 143 (Q): CB 25.246 25.246 28.510 -3.264 RESID 143 (Q): H 7.818 7.818 7.581 0.237 RESID 144 (M): N 118.573 118.573 115.046 3.527 RESID 144 (M): HA 3.882 3.882 4.416 -0.534 RESID 144 (M): CA 55.683 55.683 55.842 -0.159 RESID 144 (M): CB 28.110 28.110 32.292 -4.182 RESID 144 (M): H 7.403 7.403 7.389 0.014 RESID 145 (M): N 114.053 114.053 117.731 -3.678 RESID 145 (M): HA 3.940 3.940 4.262 -0.322 RESID 145 (M): CA 53.630 53.630 58.527 -4.897 RESID 145 (M): CB 29.592 29.592 32.879 -3.287 RESID 145 (M): H 7.534 7.534 7.662 -0.128 RESID 146 (T): N 109.275 109.275 115.193 -5.918 RESID 146 (T): HA 4.175 4.175 4.158 0.017 RESID 146 (T): CA 59.251 59.251 64.526 -5.275 RESID 146 (T): CB 67.896 67.896 69.153 -1.258 RESID 146 (T): H 7.554 7.554 7.730 -0.176 RESID 147 (A): N 126.913 126.913 123.120 3.793 RESID 147 (A): HA 4.117 4.117 4.545 -0.428 RESID 147 (A): CA 50.307 50.307 51.236 -0.929 RESID 147 (A): CB 16.336 16.336 20.056 -3.720 RESID 147 (A): H 7.406 7.406 7.280 0.126 N HA C CA CB H RESID 3 (Q): 0.978 -0.370 ----- -2.793 -0.800 0.248 RESID 4 (L): -2.280 -0.565 ----- -3.107 -3.181 -0.702 RESID 5 (T): -1.892 0.156 ----- -7.555 0.951 -0.179 RESID 6 (E): 0.285 -0.322 ----- -1.650 -0.675 0.922 RESID 7 (E): 1.059 -0.228 ----- -1.190 -2.669 -0.074 RESID 8 (Q): 3.167 -0.311 ----- -2.217 -2.709 -0.400 RESID 9 (I): 2.369 -0.716 ----- 1.504 -3.987 0.739 RESID 10 (A): -2.378 -0.189 ----- -2.472 -2.907 -0.402 RESID 11 (E): 0.421 -0.269 ----- -1.422 -2.867 -0.497 RESID 12 (F): -0.800 0.442 ----- -5.159 -4.394 0.431 RESID 13 (K): 3.601 -0.587 ----- -1.495 -2.564 1.279 RESID 14 (E): 1.683 -0.515 ----- -1.479 -3.347 -0.384 RESID 15 (A): -1.235 -0.292 ----- -2.222 -3.578 -0.287 RESID 16 (F): -0.490 -1.053 ----- -1.467 -2.422 0.012 RESID 17 (S): -3.043 -0.299 ----- -2.367 -2.167 -0.765 RESID 18 (L): 0.613 -0.059 ----- -2.752 -2.379 -0.127 RESID 19 (F): -1.563 -0.486 ----- -2.223 -5.951 -0.394 RESID 20 (D): -4.119 -0.181 ----- -4.396 -1.734 -0.490 RESID 21 (K): 4.665 -0.386 ----- -1.568 -1.721 -0.331 RESID 22 (D): -5.367 -0.236 ----- -4.835 -4.371 -0.011 RESID 23 (G): 1.875 ----- ----- -1.944 ----- -0.367 RESID 24 (D): 0.581 -0.396 ----- -3.181 -3.683 -0.141 RESID 25 (G): 5.397 ----- ----- -2.623 ----- 1.979 RESID 26 (T): 3.124 -0.091 ----- -2.984 -1.990 0.417 RESID 27 (I): 7.120 -0.516 ----- -2.196 -1.230 1.600 RESID 28 (T): -4.466 0.314 ----- -5.784 0.210 -0.370 RESID 29 (T): -3.671 -0.608 ----- 0.899 -3.188 0.490 RESID 30 (K): 0.817 -0.369 ----- -1.795 -2.952 -0.243 RESID 31 (E): 3.693 -0.424 ----- -0.543 -2.389 -0.899 RESID 32 (L): 1.881 -0.170 ----- -1.145 -0.166 0.921 RESID 33 (G): -0.041 ----- ----- -0.051 ----- 0.180 RESID 34 (T): 0.860 -0.455 ----- -0.369 -2.565 0.274 RESID 35 (V): 0.597 ----- ----- ----- ----- -0.218 RESID 36 (M): -0.598 -0.322 ----- -1.591 -2.738 0.366 RESID 37 (R): -1.796 0.597 ----- -3.000 -3.002 0.318 RESID 38 (S): 4.143 -0.198 ----- -1.724 4.680 0.087 RESID 39 (L): -2.820 -0.253 ----- -3.736 -2.092 -0.541 RESID 40 (G): -2.078 ----- ----- -2.651 ----- -0.075 RESID 41 (Q): -0.615 -0.222 ----- -3.031 -0.652 -0.012 RESID 42 (N): -0.480 0.014 ----- -1.673 -3.541 0.204 RESID 43 (P): ----- 0.084 ----- ----- ----- ----- RESID 44 (T): -4.459 -0.187 ----- -2.922 -0.656 0.547 RESID 45 (E): -6.807 -0.010 ----- -2.768 -3.114 -0.042 RESID 46 (A): 1.284 -0.209 ----- -2.007 -3.232 -0.326 RESID 47 (E): -0.728 -0.204 ----- -2.580 -3.696 0.173 RESID 48 (L): 4.237 -0.168 ----- -2.853 -0.273 0.344 RESID 49 (Q): -0.956 -0.175 ----- -3.215 -0.501 0.185 RESID 50 (D): 1.327 -0.387 ----- -1.359 -3.542 0.215 RESID 51 (M): 1.842 -0.460 ----- -1.841 -4.904 0.249 RESID 52 (I): -1.909 -0.475 ----- -2.936 -3.529 -1.458 RESID 53 (N): 0.237 -0.443 ----- -2.398 -3.569 0.791 RESID 54 (E): -0.152 -0.321 ----- -1.996 -4.154 -0.778 RESID 55 (V): -3.438 0.034 ----- -3.928 -1.915 -0.525 RESID 56 (D): 1.220 -0.281 ----- -1.312 -1.344 -0.442 RESID 57 (A): 7.192 -0.087 ----- -3.199 -2.241 0.450 RESID 58 (D): -3.203 -0.232 ----- -2.863 -4.329 -0.202 RESID 59 (G): -0.482 ----- ----- -1.836 ----- -0.323 RESID 60 (N): -2.762 -0.310 ----- -3.509 -2.382 -0.535 RESID 61 (G): 6.946 ----- ----- -3.460 ----- 1.869 RESID 62 (T): -2.176 0.133 ----- -3.469 ----- 0.444 RESID 63 (I): 3.033 0.574 ----- -2.344 -4.443 0.582 RESID 64 (D): 6.684 0.039 ----- -2.985 -7.022 0.434 RESID 65 (F): -0.897 -0.144 ----- -2.618 -4.227 -0.024 RESID 67 (E): -0.005 -0.180 ----- -2.863 -2.878 -0.898 RESID 68 (F): 4.016 -0.497 ----- -2.013 -1.833 1.135 RESID 69 (L): 1.040 -0.844 ----- -2.552 -3.207 0.726 RESID 70 (T): 5.834 -0.347 ----- -1.392 -3.222 0.210 RESID 71 (M): 0.429 -0.326 ----- -1.391 -2.070 0.300 RESID 72 (M): -1.591 -0.496 ----- -3.412 -3.156 0.600 RESID 73 (A): -1.266 -0.119 ----- -2.540 -2.727 0.468 RESID 74 (R): -0.827 -0.241 ----- -2.400 -2.405 -0.284 RESID 75 (K): -0.867 -0.313 ----- -3.630 -5.804 -0.011 RESID 76 (M): -1.348 -0.168 ----- -1.004 -2.190 -0.012 RESID 77 (K): -1.901 -0.218 ----- -1.775 -1.462 0.097 RESID 78 (D): -3.967 -0.132 ----- -2.911 ----- -0.442 RESID 79 (T): -1.032 -0.264 ----- -2.992 -1.937 -0.461 RESID 80 (D): -3.396 -0.473 ----- -2.955 -5.910 -0.261 RESID 81 (S): 1.765 -0.371 ----- -1.617 -3.329 -0.501 RESID 82 (E): -0.386 -0.202 ----- -2.822 0.234 -0.426 RESID 83 (E): 1.499 -0.218 ----- -2.748 0.073 -0.755 RESID 84 (E): -0.017 -0.544 ----- -1.350 -3.672 0.490 RESID 85 (I): 0.507 -0.366 ----- -0.748 -3.924 0.077 RESID 86 (R): 2.360 -0.258 ----- -1.808 -2.653 -0.483 RESID 87 (E): -1.792 -0.353 ----- -1.472 -3.345 0.234 RESID 88 (A): -0.172 -0.714 ----- -0.671 -5.027 0.158 RESID 89 (F): -3.274 -1.222 ----- -1.848 -3.061 -0.424 RESID 90 (R): -2.097 -0.071 ----- -1.974 -2.175 -0.023 RESID 91 (V): 0.846 -0.599 ----- -1.530 -3.624 -0.077 RESID 92 (F): -6.133 -0.352 ----- 1.216 -1.363 -0.689 RESID 93 (D): -3.892 0.050 ----- -3.220 -5.221 -0.073 RESID 94 (K): 1.070 -0.338 ----- -2.826 -0.820 -0.803 RESID 95 (D): -2.488 -0.222 ----- -3.895 -7.284 0.547 RESID 96 (G): -0.229 ----- ----- -0.908 ----- -0.778 RESID 97 (N): -0.955 -0.374 ----- -2.697 -4.013 0.333 RESID 98 (G): 4.710 ----- ----- -3.644 ----- 2.084 RESID 99 (Y): -3.935 -0.100 ----- -3.569 -1.450 0.338 RESID 100 (I): 6.133 0.117 ----- -1.549 -2.671 1.111 RESID 101 (S): 2.346 0.355 ----- -5.376 -0.021 0.174 RESID 102 (A): -4.929 -0.530 ----- -1.992 -4.087 0.522 RESID 103 (A): 0.240 -0.495 ----- -0.390 -2.304 -0.191 RESID 104 (E): 0.064 -0.311 ----- -2.987 -3.243 0.083 RESID 105 (L): 2.090 -0.069 ----- -2.313 -1.295 0.046 RESID 106 (R): -0.078 -0.128 ----- -1.806 1.030 0.250 RESID 107 (H): -0.369 -0.494 ----- -2.802 -2.952 0.462 RESID 108 (V): -1.370 -0.375 ----- -0.929 -2.315 -0.799 RESID 109 (M): -1.277 0.134 ----- -3.007 -1.123 -0.858 RESID 110 (T): 3.092 -0.273 ----- -2.762 -2.455 0.722 RESID 111 (N): 3.320 -0.311 ----- -1.994 -2.423 0.013 RESID 112 (L): 0.058 -0.136 ----- -2.626 -2.066 0.087 RESID 113 (G): 1.667 ----- ----- -2.550 ----- 0.159 RESID 114 (E): 0.225 -0.239 ----- -1.620 -2.991 0.069 RESID 115 (K): -0.908 0.121 ----- -3.825 -0.514 0.075 RESID 116 (L): 3.237 -0.015 ----- -2.072 -1.333 0.233 RESID 117 (T): 1.367 -0.089 ----- -2.380 -2.099 1.039 RESID 118 (D): -0.340 -0.227 ----- -2.737 -3.810 0.134 RESID 119 (E): 1.212 -0.072 ----- -2.061 -2.943 -0.184 RESID 120 (E): 0.976 -0.252 ----- -2.114 -4.166 -0.037 RESID 121 (V): 4.040 -0.367 ----- -1.456 -2.794 0.668 RESID 122 (D): -0.810 -0.146 ----- -3.375 -3.255 -0.770 RESID 123 (E): 1.070 -0.242 ----- -2.380 -3.371 -0.184 RESID 124 (M): 2.063 -0.360 ----- -1.778 -4.101 0.042 RESID 125 (I): 5.184 -1.020 ----- -1.959 -5.628 -0.397 RESID 126 (R): -2.158 -0.265 ----- -2.620 -0.750 -0.317 RESID 127 (E): -0.157 -0.305 ----- -1.954 -3.594 -0.242 RESID 128 (A): -3.879 0.064 ----- -4.396 0.162 -0.204 RESID 129 (D): -0.973 -0.555 ----- -1.384 -4.080 0.174 RESID 130 (I): 6.538 -0.328 ----- -2.504 -2.050 -0.456 RESID 131 (D): -2.944 -0.393 ----- -2.257 -3.774 0.240 RESID 132 (G): -0.426 ----- ----- -1.383 ----- 0.069 RESID 133 (D): 0.142 -0.238 ----- -3.589 -3.854 -0.565 RESID 134 (G): 4.742 ----- ----- -2.226 ----- 1.404 RESID 135 (Q): -1.656 -0.810 ----- -3.942 -3.491 0.267 RESID 136 (V): 4.223 0.739 ----- -1.855 -1.458 0.202 RESID 137 (N): 3.235 0.266 ----- -3.788 -4.317 0.628 RESID 138 (Y): -1.122 -0.895 ----- -0.780 -0.142 0.296 RESID 139 (E): -0.068 -0.434 ----- -1.704 -2.348 -0.120 RESID 140 (E): 0.140 -0.257 ----- -2.964 -3.153 0.641 RESID 141 (F): 4.383 -0.664 ----- -1.245 -1.799 0.878 RESID 142 (V): 3.655 -0.691 ----- -0.379 -1.842 1.195 RESID 143 (Q): 0.695 -0.279 ----- -2.229 -3.264 0.237 RESID 144 (M): 3.527 -0.534 ----- -0.159 -4.182 0.014 RESID 145 (M): -3.678 -0.322 ----- -4.897 -3.287 -0.128 RESID 146 (T): -5.918 0.017 ----- -5.275 -1.258 -0.176 RESID 147 (A): 3.793 -0.428 ----- -0.929 -3.720 0.126 DATA CS_STAT_INFO N RMS: 2.908 ppm Count: 144 Average Difference: -0.255 +/- 2.907 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 155 Average Difference: 0.220 +/- 0.317 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: 2.670 ppm Count: 143 Average Difference: 2.354 +/- 1.264 ppm DATA CS_STAT_INFO CB RMS: 3.124 ppm Count: 129 Average Difference: 2.654 +/- 1.654 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 144 Average Difference: -0.075 +/- 0.584 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.378 120.378 121.400 -1.022 RESID 2 (D): HA 4.585 4.585 4.828 -0.243 RESID 2 (D): CA 51.960 51.960 53.903 -1.943 RESID 2 (D): H 8.506 8.506 8.455 0.051 RESID 3 (Q): N 119.707 119.707 119.931 -0.224 RESID 3 (Q): HA 4.212 4.212 4.533 -0.321 RESID 3 (Q): CA 52.735 52.735 55.279 -2.544 RESID 3 (Q): CB 31.074 31.074 31.100 -0.026 RESID 3 (Q): H 8.208 8.208 8.442 -0.234 RESID 4 (L): N 123.069 123.069 123.734 -0.665 RESID 4 (L): HA 4.140 4.140 4.640 -0.500 RESID 4 (L): CA 51.658 51.658 55.022 -3.364 RESID 4 (L): CB 39.624 39.624 42.858 -3.233 RESID 4 (L): H 8.181 8.181 8.845 -0.664 RESID 5 (T): N 112.909 112.909 114.328 -1.419 RESID 5 (T): HA 4.322 4.322 3.863 0.459 RESID 5 (T): CA 57.687 57.687 65.406 -7.719 RESID 5 (T): CB 68.580 68.580 67.867 0.713 RESID 5 (T): H 8.607 8.607 8.897 -0.290 RESID 6 (E): N 120.224 120.224 118.870 1.354 RESID 6 (E): HA 3.825 3.825 4.146 -0.321 RESID 6 (E): CA 57.247 57.247 57.596 -0.349 RESID 6 (E): CB 29.136 29.136 30.329 -1.193 RESID 6 (E): H 8.877 8.877 7.537 1.340 RESID 7 (E): N 119.350 119.350 117.788 1.562 RESID 7 (E): HA 3.917 3.917 4.254 -0.337 RESID 7 (E): CA 57.198 57.198 58.371 -1.173 RESID 7 (E): CB 26.274 26.274 29.544 -3.270 RESID 7 (E): H 8.524 8.524 8.807 -0.283 RESID 8 (Q): N 119.917 119.917 116.054 3.863 RESID 8 (Q): HA 3.903 3.903 4.196 -0.293 RESID 8 (Q): CA 55.976 55.976 56.589 -0.613 RESID 8 (Q): CB 26.400 26.400 29.286 -2.886 RESID 8 (Q): H 7.603 7.603 8.248 -0.645 RESID 9 (I): N 119.503 119.503 111.371 8.132 RESID 9 (I): HA 3.639 3.639 4.478 -0.839 RESID 9 (I): CA 63.796 63.796 59.981 3.815 RESID 9 (I): CB 35.178 35.178 41.159 -5.981 RESID 9 (I): H 8.260 8.260 7.514 0.746 RESID 10 (A): N 121.044 121.044 127.944 -6.900 RESID 10 (A): HA 3.961 3.961 3.987 -0.026 RESID 10 (A): CA 52.702 52.702 54.645 -1.943 RESID 10 (A): CB 15.114 15.114 16.843 -1.729 RESID 10 (A): H 7.840 7.840 8.760 -0.920 RESID 11 (E): N 119.113 119.113 119.481 -0.368 RESID 11 (E): HA 3.908 3.908 4.448 -0.540 RESID 11 (E): CA 56.563 56.563 57.732 -1.169 RESID 11 (E): CB 26.400 26.400 30.076 -3.676 RESID 11 (E): H 7.635 7.635 8.251 -0.616 RESID 12 (F): N 119.574 119.574 119.771 -0.197 RESID 12 (F): HA 4.786 4.786 4.539 0.247 RESID 12 (F): CA 56.954 56.954 61.707 -4.753 RESID 12 (F): CB 35.064 35.064 39.280 -4.216 RESID 12 (F): H 8.441 8.441 8.373 0.068 RESID 13 (K): N 123.454 123.454 118.835 4.619 RESID 13 (K): HA 3.903 3.903 4.353 -0.450 RESID 13 (K): CA 57.296 57.296 58.368 -1.072 RESID 13 (K): CB 29.592 29.592 31.849 -2.257 RESID 13 (K): H 9.103 9.103 8.518 0.585 RESID 14 (E): N 119.525 119.525 117.639 1.886 RESID 14 (E): HA 3.911 3.911 4.366 -0.455 RESID 14 (E): CA 56.465 56.465 58.249 -1.784 RESID 14 (E): CB 26.502 26.502 30.235 -3.733 RESID 14 (E): H 7.667 7.667 8.083 -0.416 RESID 15 (A): N 121.983 121.983 122.347 -0.364 RESID 15 (A): HA 3.961 3.961 4.144 -0.183 RESID 15 (A): CA 52.751 52.751 54.747 -1.996 RESID 15 (A): CB 15.228 15.228 19.041 -3.813 RESID 15 (A): H 7.816 7.816 7.850 -0.034 RESID 16 (F): N 118.874 118.874 118.764 0.110 RESID 16 (F): HA 3.095 3.095 4.074 -0.979 RESID 16 (F): CA 59.544 59.544 60.652 -1.108 RESID 16 (F): CB 36.774 36.774 39.273 -2.499 RESID 16 (F): H 8.764 8.764 8.670 0.094 RESID 17 (S): N 111.578 111.578 113.128 -1.550 RESID 17 (S): HA 3.979 3.979 4.257 -0.278 RESID 17 (S): CA 58.567 58.567 60.045 -1.478 RESID 17 (S): CB 60.600 60.600 62.950 -2.350 RESID 17 (S): H 7.825 7.825 8.634 -0.809 RESID 18 (L): N 121.167 121.167 119.748 1.419 RESID 18 (L): HA 3.947 3.947 4.027 -0.080 RESID 18 (L): CA 54.608 54.608 56.943 -2.335 RESID 18 (L): CB 39.638 39.638 42.178 -2.539 RESID 18 (L): H 7.240 7.240 7.101 0.139 RESID 19 (F): N 114.405 114.405 114.449 -0.044 RESID 19 (F): HA 3.911 3.911 4.394 -0.483 RESID 19 (F): CA 57.247 57.247 58.840 -1.593 RESID 19 (F): CB 33.810 33.810 39.773 -5.963 RESID 19 (F): H 7.090 7.090 7.247 -0.157 RESID 20 (D): N 115.823 115.823 120.128 -4.305 RESID 20 (D): HA 4.476 4.476 4.524 -0.048 RESID 20 (D): CA 49.476 49.476 54.821 -5.345 RESID 20 (D): CB 36.782 36.782 39.073 -2.291 RESID 20 (D): H 7.662 7.662 7.792 -0.130 RESID 21 (K): N 124.906 124.906 122.754 2.152 RESID 21 (K): HA 3.786 3.786 4.125 -0.339 RESID 21 (K): CA 56.025 56.025 57.855 -1.830 RESID 21 (K): CB 29.700 29.700 32.190 -2.490 RESID 21 (K): H 7.539 7.539 8.025 -0.486 RESID 22 (D): N 113.550 113.550 118.433 -4.883 RESID 22 (D): HA 4.431 4.431 4.650 -0.219 RESID 22 (D): CA 49.965 49.965 54.972 -5.007 RESID 22 (D): CB 36.774 36.774 41.304 -4.530 RESID 22 (D): H 7.965 7.965 7.918 0.047 RESID 23 (G): N 109.354 109.354 107.928 1.426 RESID 23 (G): CA 44.442 44.442 45.944 -1.502 RESID 23 (G): H 7.606 7.606 8.753 -1.147 RESID 24 (D): N 120.643 120.643 120.704 -0.061 RESID 24 (D): HA 4.355 4.355 4.767 -0.412 RESID 24 (D): CA 51.040 51.040 54.109 -3.069 RESID 24 (D): CB 37.686 37.686 41.069 -3.383 RESID 24 (D): H 8.266 8.266 8.381 -0.115 RESID 25 (G): N 113.205 113.205 106.798 6.407 RESID 25 (G): CA 42.683 42.683 45.274 -2.591 RESID 25 (G): H 10.545 10.545 8.161 2.384 RESID 26 (T): N 112.852 112.852 109.483 3.369 RESID 26 (T): HA 5.170 5.170 5.849 -0.679 RESID 26 (T): CA 56.954 56.954 60.037 -3.083 RESID 26 (T): CB 69.948 69.948 71.969 -2.021 RESID 26 (T): H 8.020 8.020 7.527 0.493 RESID 27 (I): N 127.005 127.005 119.672 7.333 RESID 27 (I): HA 3.827 3.827 4.454 -0.627 RESID 27 (I): CA 57.931 57.931 58.928 -0.998 RESID 27 (I): CB 37.230 37.230 41.389 -4.159 RESID 27 (I): H 9.689 9.689 7.935 1.754 RESID 28 (T): N 116.439 116.439 116.026 0.413 RESID 28 (T): HA 4.642 4.642 4.273 0.369 RESID 28 (T): CA 56.612 56.612 62.869 -6.257 RESID 28 (T): CB 69.606 69.606 69.718 -0.111 RESID 28 (T): H 8.275 8.275 8.482 -0.207 RESID 29 (T): N 113.287 113.287 117.174 -3.887 RESID 29 (T): HA 3.635 3.635 4.118 -0.483 RESID 29 (T): CA 63.845 63.845 65.873 -2.028 RESID 29 (T): CB 65.616 65.616 68.932 -3.316 RESID 29 (T): H 9.054 9.054 8.529 0.525 RESID 30 (K): N 121.230 121.230 117.892 3.338 RESID 30 (K): HA 3.903 3.903 4.115 -0.212 RESID 30 (K): CA 56.465 56.465 58.101 -1.636 RESID 30 (K): CB 29.700 29.700 31.998 -2.298 RESID 30 (K): H 7.578 7.578 8.297 -0.719 RESID 31 (E): N 122.002 122.002 117.419 4.583 RESID 31 (E): HA 3.863 3.863 4.176 -0.313 RESID 31 (E): CA 57.149 57.149 59.233 -2.084 RESID 31 (E): CB 26.058 26.058 29.846 -3.788 RESID 31 (E): H 7.712 7.712 7.442 0.270 RESID 32 (L): N 119.130 119.130 119.072 0.058 RESID 32 (L): HA 3.925 3.925 4.230 -0.305 RESID 32 (L): CA 55.529 55.529 56.614 -1.085 RESID 32 (L): CB 39.981 39.981 41.654 -1.673 RESID 32 (L): H 8.509 8.509 7.605 0.904 RESID 33 (G): N 103.747 103.747 105.813 -2.066 RESID 33 (G): CA 45.664 45.664 46.078 -0.414 RESID 33 (G): H 8.388 8.388 7.702 0.686 RESID 34 (T): N 117.487 117.487 116.154 1.333 RESID 34 (T): HA 3.795 3.795 4.548 -0.753 RESID 34 (T): CA 64.285 64.285 62.870 1.415 RESID 34 (T): CB 66.186 66.186 68.721 -2.535 RESID 34 (T): H 7.935 7.935 7.450 0.485 RESID 35 (V): N 120.287 120.287 120.547 -0.260 RESID 35 (V): H 7.089 7.089 7.254 -0.165 RESID 36 (M): N 117.816 117.816 118.459 -0.643 RESID 36 (M): HA 3.911 3.911 4.080 -0.169 RESID 36 (M): CA 57.101 57.101 59.265 -2.164 RESID 36 (M): CB 29.929 29.929 32.284 -2.355 RESID 36 (M): H 8.318 8.318 7.546 0.772 RESID 37 (R): N 117.706 117.706 118.438 -0.732 RESID 37 (R): HA 4.698 4.698 4.118 0.580 RESID 37 (R): CA 56.172 56.172 58.067 -1.895 RESID 37 (R): CB 27.084 27.084 29.365 -2.281 RESID 37 (R): H 8.233 8.233 8.578 -0.345 RESID 38 (S): N 118.974 118.974 113.709 5.265 RESID 38 (S): HA 4.187 4.187 4.399 -0.212 RESID 38 (S): CA 59.251 59.251 59.879 -0.628 RESID 38 (S): CB 67.782 67.782 63.136 4.646 RESID 38 (S): H 7.874 7.874 7.630 0.244 RESID 39 (L): N 118.835 118.835 122.709 -3.874 RESID 39 (L): HA 4.139 4.139 4.650 -0.511 RESID 39 (L): CA 51.333 51.333 54.655 -3.322 RESID 39 (L): CB 39.638 39.638 42.074 -2.436 RESID 39 (L): H 7.248 7.248 7.502 -0.254 RESID 40 (G): N 104.990 104.990 105.501 -0.511 RESID 40 (G): CA 42.878 42.878 45.541 -2.663 RESID 40 (G): H 7.471 7.471 8.300 -0.829 RESID 41 (Q): N 118.032 118.032 118.888 -0.856 RESID 41 (Q): HA 4.370 4.370 4.552 -0.182 RESID 41 (Q): CA 51.187 51.187 54.417 -3.230 RESID 41 (Q): CB 30.618 30.618 30.748 -0.130 RESID 41 (Q): H 7.860 7.860 7.679 0.181 RESID 42 (N): N 115.671 115.671 117.046 -1.375 RESID 42 (N): HA 5.094 5.094 5.079 0.015 RESID 42 (N): CA 48.694 48.694 50.960 -2.266 RESID 42 (N): CB 36.554 36.554 39.450 -2.896 RESID 42 (N): H 8.561 8.561 8.370 0.191 RESID 43 (P): HA 4.711 4.711 4.627 0.084 RESID 44 (T): N 113.509 113.509 121.121 -7.612 RESID 44 (T): HA 4.321 4.321 4.219 0.102 RESID 44 (T): CA 57.638 57.638 62.852 -5.214 RESID 44 (T): CB 68.466 68.466 67.929 0.537 RESID 44 (T): H 8.882 8.882 8.370 0.512 RESID 45 (E): N 120.506 120.506 127.223 -6.717 RESID 45 (E): HA 3.880 3.880 4.010 -0.130 RESID 45 (E): CA 57.101 57.101 59.428 -2.327 RESID 45 (E): CB 26.274 26.274 29.422 -3.148 RESID 45 (E): H 8.662 8.662 8.074 0.588 RESID 46 (A): N 120.586 120.586 119.541 1.045 RESID 46 (A): HA 3.925 3.925 4.206 -0.281 RESID 46 (A): CA 52.311 52.311 53.839 -1.528 RESID 46 (A): CB 15.080 15.080 18.497 -3.417 RESID 46 (A): H 8.139 8.139 8.389 -0.250 RESID 47 (E): N 118.171 118.171 118.635 -0.464 RESID 47 (E): HA 3.876 3.876 4.098 -0.222 RESID 47 (E): CA 56.270 56.270 58.788 -2.518 RESID 47 (E): CB 26.286 26.286 29.707 -3.421 RESID 47 (E): H 7.597 7.597 7.556 0.041 RESID 48 (L): N 120.228 120.228 117.088 3.140 RESID 48 (L): HA 3.927 3.927 4.094 -0.167 RESID 48 (L): CA 55.048 55.048 58.001 -2.953 RESID 48 (L): CB 39.981 39.981 40.078 -0.097 RESID 48 (L): H 7.848 7.848 7.477 0.371 RESID 49 (Q): N 117.910 117.910 119.112 -1.202 RESID 49 (Q): HA 3.901 3.901 4.100 -0.199 RESID 49 (Q): CA 55.732 55.732 58.815 -3.083 RESID 49 (Q): CB 27.882 27.882 28.604 -0.722 RESID 49 (Q): H 8.037 8.037 8.175 -0.138 RESID 50 (D): N 119.284 119.284 119.703 -0.419 RESID 50 (D): HA 4.157 4.157 4.479 -0.322 RESID 50 (D): CA 54.706 54.706 56.751 -2.045 RESID 50 (D): CB 37.572 37.572 40.653 -3.081 RESID 50 (D): H 8.010 8.010 7.772 0.238 RESID 51 (M): N 119.245 119.245 117.254 1.991 RESID 51 (M): HA 3.923 3.923 4.528 -0.605 RESID 51 (M): CA 56.563 56.563 56.553 0.010 RESID 51 (M): CB 29.478 29.478 33.684 -4.206 RESID 51 (M): H 7.614 7.614 7.609 0.005 RESID 52 (I): N 117.584 117.584 121.606 -4.022 RESID 52 (I): HA 3.328 3.328 3.585 -0.257 RESID 52 (I): CA 61.890 61.890 65.871 -3.981 RESID 52 (I): CB 34.494 34.494 37.813 -3.319 RESID 52 (I): H 7.514 7.514 8.860 -1.346 RESID 53 (N): N 117.126 117.126 117.448 -0.322 RESID 53 (N): HA 4.222 4.222 4.593 -0.371 RESID 53 (N): CA 53.093 53.093 56.526 -3.433 RESID 53 (N): CB 35.292 35.292 38.495 -3.203 RESID 53 (N): H 8.418 8.418 7.818 0.600 RESID 54 (E): N 116.380 116.380 116.234 0.146 RESID 54 (E): HA 3.903 3.903 4.296 -0.393 RESID 54 (E): CA 56.123 56.123 58.237 -2.114 RESID 54 (E): CB 26.400 26.400 30.334 -3.934 RESID 54 (E): H 7.466 7.466 8.279 -0.813 RESID 55 (V): N 108.622 108.622 111.614 -2.992 RESID 55 (V): HA 4.314 4.314 4.329 -0.015 RESID 55 (V): CA 58.176 58.176 61.881 -3.705 RESID 55 (V): CB 30.162 30.162 32.689 -2.527 RESID 55 (V): H 7.044 7.044 7.586 -0.542 RESID 56 (D): N 121.430 121.430 122.527 -1.097 RESID 56 (D): HA 4.390 4.390 4.604 -0.214 RESID 56 (D): CA 50.991 50.991 53.435 -2.444 RESID 56 (D): CB 36.896 36.896 38.433 -1.537 RESID 56 (D): H 7.561 7.561 8.681 -1.120 RESID 57 (A): N 131.840 131.840 124.371 7.469 RESID 57 (A): HA 4.053 4.053 4.137 -0.084 RESID 57 (A): CA 51.480 51.480 54.440 -2.960 RESID 57 (A): CB 16.793 16.793 19.109 -2.316 RESID 57 (A): H 8.357 8.357 8.194 0.163 RESID 58 (D): N 113.565 113.565 117.013 -3.448 RESID 58 (D): HA 4.490 4.490 4.703 -0.213 RESID 58 (D): CA 49.916 49.916 53.276 -3.360 RESID 58 (D): CB 36.774 36.774 41.250 -4.476 RESID 58 (D): H 7.985 7.985 8.277 -0.292 RESID 59 (G): N 108.187 108.187 109.490 -1.303 RESID 59 (G): CA 44.491 44.491 46.204 -1.713 RESID 59 (G): H 7.424 7.424 7.538 -0.114 RESID 60 (N): N 118.065 118.065 120.844 -2.779 RESID 60 (N): HA 4.446 4.446 4.660 -0.214 RESID 60 (N): CA 49.769 49.769 53.337 -3.568 RESID 60 (N): CB 36.554 36.554 39.098 -2.544 RESID 60 (N): H 7.919 7.919 8.593 -0.674 RESID 61 (G): N 113.247 113.247 106.792 6.455 RESID 61 (G): CA 42.878 42.878 46.490 -3.612 RESID 61 (G): H 10.485 10.485 8.631 1.854 RESID 62 (T): N 108.699 108.699 112.033 -3.334 RESID 62 (T): HA 4.580 4.580 4.398 0.182 RESID 62 (T): CA 56.661 56.661 60.585 -3.924 RESID 62 (T): H 7.511 7.511 7.151 0.360 RESID 63 (I): N 122.834 122.834 121.191 1.643 RESID 63 (I): HA 5.054 5.054 4.475 0.579 RESID 63 (I): CA 57.101 57.101 59.508 -2.407 RESID 63 (I): CB 37.344 37.344 41.683 -4.339 RESID 63 (I): H 8.741 8.741 8.143 0.598 RESID 64 (D): N 127.818 127.818 125.923 1.895 RESID 64 (D): HA 5.238 5.238 5.189 0.049 RESID 64 (D): CA 49.378 49.378 53.117 -3.739 RESID 64 (D): CB 36.782 36.782 42.911 -6.129 RESID 64 (D): H 8.702 8.702 8.462 0.240 RESID 65 (F): N 118.653 118.653 119.110 -0.457 RESID 65 (F): HA 3.861 3.861 4.447 -0.586 RESID 65 (F): CA 60.717 60.717 63.327 -2.610 RESID 65 (F): CB 33.126 33.126 37.453 -4.327 RESID 65 (F): H 8.847 8.847 8.885 -0.038 RESID 67 (E): N 117.631 117.631 116.568 1.063 RESID 67 (E): HA 3.903 3.903 4.281 -0.378 RESID 67 (E): CA 56.337 56.337 57.120 -0.782 RESID 67 (E): CB 26.045 26.045 28.440 -2.395 RESID 67 (E): H 7.940 7.940 8.579 -0.639 RESID 68 (F): N 123.289 123.289 121.249 2.040 RESID 68 (F): HA 3.840 3.840 4.297 -0.457 RESID 68 (F): CA 58.727 58.727 61.470 -2.743 RESID 68 (F): CB 37.572 37.572 39.542 -1.970 RESID 68 (F): H 8.757 8.757 7.647 1.110 RESID 69 (L): N 118.867 118.867 117.450 1.417 RESID 69 (L): HA 3.245 3.245 4.105 -0.860 RESID 69 (L): CA 55.158 55.158 57.065 -1.907 RESID 69 (L): CB 38.256 38.256 41.681 -3.425 RESID 69 (L): H 8.403 8.403 8.169 0.234 RESID 70 (T): N 116.302 116.302 113.544 2.758 RESID 70 (T): HA 3.624 3.624 3.980 -0.356 RESID 70 (T): CA 63.843 63.843 65.273 -1.430 RESID 70 (T): CB 65.502 65.502 68.538 -3.036 RESID 70 (T): H 7.540 7.540 7.976 -0.436 RESID 71 (M): N 121.710 121.710 120.841 0.869 RESID 71 (M): HA 3.903 3.903 4.196 -0.293 RESID 71 (M): CA 56.303 56.303 57.578 -1.275 RESID 71 (M): CB 29.706 29.706 32.008 -2.302 RESID 71 (M): H 7.723 7.723 7.493 0.230 RESID 72 (M): N 116.535 116.535 117.741 -1.206 RESID 72 (M): HA 3.773 3.773 4.154 -0.381 RESID 72 (M): CA 53.307 53.307 56.473 -3.166 RESID 72 (M): CB 28.787 28.787 32.094 -3.307 RESID 72 (M): H 7.982 7.982 7.770 0.212 RESID 73 (A): N 121.584 121.584 122.996 -1.412 RESID 73 (A): HA 3.880 3.880 3.977 -0.097 RESID 73 (A): CA 52.095 52.095 54.887 -2.792 RESID 73 (A): CB 15.342 15.342 18.144 -2.802 RESID 73 (A): H 8.074 8.074 7.576 0.498 RESID 74 (R): N 115.784 115.784 116.938 -1.154 RESID 74 (R): HA 3.903 3.903 4.085 -0.182 RESID 74 (R): CA 55.731 55.731 58.495 -2.764 RESID 74 (R): CB 27.987 27.987 30.346 -2.359 RESID 74 (R): H 7.358 7.358 7.673 -0.315 RESID 75 (K): N 117.245 117.245 118.062 -0.817 RESID 75 (K): HA 3.949 3.949 4.261 -0.312 RESID 75 (K): CA 53.947 53.947 57.522 -3.575 RESID 75 (K): CB 26.400 26.400 32.447 -6.047 RESID 75 (K): H 7.640 7.640 7.947 -0.307 RESID 76 (M): N 117.971 117.971 119.803 -1.832 RESID 76 (M): HA 4.242 4.242 4.428 -0.186 RESID 76 (M): CA 53.947 53.947 55.155 -1.208 RESID 76 (M): CB 29.478 29.478 31.285 -1.807 RESID 76 (M): H 7.794 7.794 8.043 -0.248 RESID 77 (K): N 119.902 119.902 122.681 -2.779 RESID 77 (K): HA 4.152 4.152 4.399 -0.247 RESID 77 (K): CA 54.283 54.283 55.796 -1.513 RESID 77 (K): CB 29.478 29.478 30.194 -0.716 RESID 77 (K): H 7.622 7.622 7.603 0.019 RESID 78 (D): N 119.146 119.146 118.714 0.432 RESID 78 (D): HA 4.243 4.243 4.398 -0.155 RESID 78 (D): CA 52.061 52.061 54.934 -2.873 RESID 78 (D): H 7.991 7.991 7.881 0.110 RESID 79 (T): N 112.750 112.750 114.326 -1.576 RESID 79 (T): HA 4.170 4.170 4.330 -0.160 RESID 79 (T): CA 59.030 59.030 61.189 -2.159 RESID 79 (T): CB 67.668 67.668 69.753 -2.085 RESID 79 (T): H 7.587 7.587 7.962 -0.375 RESID 80 (D): N 122.888 122.888 121.858 1.030 RESID 80 (D): HA 4.371 4.371 4.741 -0.370 RESID 80 (D): CA 50.850 50.850 54.430 -3.580 RESID 80 (D): CB 37.353 37.353 41.751 -4.397 RESID 80 (D): H 8.354 8.354 8.433 -0.079 RESID 81 (S): N 117.571 117.571 115.010 2.561 RESID 81 (S): HA 4.115 4.115 4.262 -0.147 RESID 81 (S): CA 57.717 57.717 61.023 -3.306 RESID 81 (S): CB 60.884 60.884 63.465 -2.581 RESID 81 (S): H 8.232 8.232 8.492 -0.260 RESID 82 (E): N 121.860 121.860 120.209 1.651 RESID 82 (E): HA 3.883 3.883 4.128 -0.245 RESID 82 (E): CA 56.707 56.707 59.315 -2.608 RESID 82 (E): CB 29.592 29.592 29.349 0.243 RESID 82 (E): H 8.364 8.364 8.767 -0.403 RESID 83 (E): N 119.398 119.398 117.360 2.038 RESID 83 (E): HA 3.883 3.883 4.138 -0.255 RESID 83 (E): CA 56.606 56.606 59.546 -2.940 RESID 83 (E): CB 29.364 29.364 29.075 0.289 RESID 83 (E): H 8.032 8.032 8.887 -0.855 RESID 84 (E): N 118.279 118.279 118.063 0.216 RESID 84 (E): HA 3.871 3.871 4.434 -0.563 RESID 84 (E): CA 56.606 56.606 58.279 -1.673 RESID 84 (E): CB 25.817 25.817 29.109 -3.292 RESID 84 (E): H 8.153 8.153 7.692 0.461 RESID 85 (I): N 120.970 120.970 121.163 -0.193 RESID 85 (I): HA 3.612 3.612 4.004 -0.392 RESID 85 (I): CA 63.439 63.439 64.485 -1.046 RESID 85 (I): CB 34.608 34.608 38.470 -3.862 RESID 85 (I): H 7.927 7.927 8.006 -0.079 RESID 86 (R): N 121.766 121.766 118.791 2.975 RESID 86 (R): HA 4.008 4.008 4.136 -0.128 RESID 86 (R): CA 57.515 57.515 59.455 -1.940 RESID 86 (R): CB 26.856 26.856 30.229 -3.373 RESID 86 (R): H 8.233 8.233 8.316 -0.083 RESID 87 (E): N 118.369 118.369 118.720 -0.351 RESID 87 (E): HA 3.902 3.902 4.195 -0.293 RESID 87 (E): CA 56.606 56.606 58.090 -1.484 RESID 87 (E): CB 25.817 25.817 29.272 -3.455 RESID 87 (E): H 8.156 8.156 7.762 0.394 RESID 88 (A): N 120.337 120.337 120.138 0.199 RESID 88 (A): HA 3.949 3.949 4.395 -0.446 RESID 88 (A): CA 52.263 52.263 52.416 -0.153 RESID 88 (A): CB 15.080 15.080 19.954 -4.874 RESID 88 (A): H 7.877 7.877 7.648 0.229 RESID 89 (F): N 118.191 118.191 121.563 -3.372 RESID 89 (F): HA 3.115 3.115 4.308 -1.193 RESID 89 (F): CA 59.703 59.703 61.097 -1.394 RESID 89 (F): CB 36.774 36.774 39.758 -2.983 RESID 89 (F): H 8.459 8.459 7.968 0.491 RESID 90 (R): N 115.953 115.953 117.593 -1.640 RESID 90 (R): HA 3.905 3.905 4.465 -0.560 RESID 90 (R): CA 56.168 56.168 57.064 -0.896 RESID 90 (R): CB 27.654 27.654 29.419 -1.765 RESID 90 (R): H 7.764 7.764 7.850 -0.086 RESID 91 (V): N 118.202 118.202 118.045 0.157 RESID 91 (V): HA 3.285 3.285 3.761 -0.476 RESID 91 (V): CA 63.357 63.357 64.934 -1.577 RESID 91 (V): CB 28.444 28.444 31.695 -3.251 RESID 91 (V): H 7.229 7.229 7.387 -0.158 RESID 92 (F): N 112.447 112.447 118.258 -5.811 RESID 92 (F): HA 3.945 3.945 4.373 -0.428 RESID 92 (F): CA 58.029 58.029 58.361 -0.332 RESID 92 (F): CB 38.838 38.838 39.956 -1.118 RESID 92 (F): H 6.699 6.699 7.261 -0.562 RESID 93 (D): N 116.461 116.461 117.545 -1.084 RESID 93 (D): HA 4.476 4.476 4.498 -0.022 RESID 93 (D): CA 49.525 49.525 53.368 -3.843 RESID 93 (D): CB 35.183 35.183 41.224 -6.041 RESID 93 (D): H 7.881 7.881 8.125 -0.244 RESID 94 (K): N 125.494 125.494 122.281 3.213 RESID 94 (K): HA 3.668 3.668 4.001 -0.333 RESID 94 (K): CA 55.976 55.976 59.530 -3.554 RESID 94 (K): CB 31.414 31.414 32.581 -1.167 RESID 94 (K): H 7.596 7.596 8.660 -1.064 RESID 95 (D): N 114.015 114.015 117.744 -3.729 RESID 95 (D): HA 4.415 4.415 4.666 -0.251 RESID 95 (D): CA 50.307 50.307 55.423 -5.116 RESID 95 (D): CB 36.774 36.774 42.283 -5.509 RESID 95 (D): H 8.097 8.097 7.943 0.154 RESID 96 (G): N 109.147 109.147 107.518 1.629 RESID 96 (G): CA 44.344 44.344 45.120 -0.776 RESID 96 (G): H 7.677 7.677 8.484 -0.807 RESID 97 (N): N 119.575 119.575 120.972 -1.397 RESID 97 (N): HA 4.500 4.500 4.936 -0.436 RESID 97 (N): CA 49.916 49.916 52.753 -2.837 RESID 97 (N): CB 35.183 35.183 39.126 -3.943 RESID 97 (N): H 8.252 8.252 8.106 0.146 RESID 98 (G): N 112.465 112.465 107.628 4.837 RESID 98 (G): CA 42.292 42.292 45.941 -3.649 RESID 98 (G): H 10.462 10.462 8.282 2.180 RESID 99 (Y): N 116.256 116.256 120.009 -3.753 RESID 99 (Y): HA 4.882 4.882 4.919 -0.037 RESID 99 (Y): CA 53.582 53.582 56.076 -2.494 RESID 99 (Y): CB 39.981 39.981 41.376 -1.395 RESID 99 (Y): H 7.557 7.557 7.616 -0.059 RESID 100 (I): N 126.957 126.957 121.004 5.953 RESID 100 (I): HA 4.457 4.457 4.207 0.250 RESID 100 (I): CA 58.616 58.616 60.551 -1.935 RESID 100 (I): CB 36.432 36.432 39.723 -3.291 RESID 100 (I): H 9.972 9.972 8.958 1.014 RESID 101 (S): N 123.739 123.739 123.325 0.414 RESID 101 (S): HA 4.711 4.711 4.378 0.333 RESID 101 (S): CA 52.897 52.897 57.572 -4.675 RESID 101 (S): CB 64.134 64.134 65.203 -1.069 RESID 101 (S): H 8.844 8.844 8.471 0.373 RESID 102 (A): N 123.028 123.028 125.563 -2.535 RESID 102 (A): HA 3.711 3.711 4.194 -0.483 RESID 102 (A): CA 53.093 53.093 54.694 -1.601 RESID 102 (A): CB 15.114 15.114 18.718 -3.603 RESID 102 (A): H 9.178 9.178 8.585 0.593 RESID 103 (A): N 118.443 118.443 118.560 -0.117 RESID 103 (A): HA 3.861 3.861 4.361 -0.500 RESID 103 (A): CA 52.409 52.409 52.917 -0.508 RESID 103 (A): CB 15.456 15.456 17.921 -2.465 RESID 103 (A): H 8.132 8.132 8.343 -0.211 RESID 104 (E): N 120.139 120.139 120.202 -0.063 RESID 104 (E): HA 3.839 3.839 4.125 -0.286 RESID 104 (E): CA 56.563 56.563 59.560 -2.997 RESID 104 (E): CB 26.400 26.400 29.547 -3.147 RESID 104 (E): H 7.786 7.786 7.563 0.223 RESID 105 (L): N 121.545 121.545 119.247 2.298 RESID 105 (L): HA 3.902 3.902 4.080 -0.178 RESID 105 (L): CA 55.732 55.732 57.940 -2.208 RESID 105 (L): CB 40.209 40.209 41.750 -1.541 RESID 105 (L): H 8.240 8.240 8.099 0.141 RESID 106 (R): N 118.625 118.625 118.490 0.135 RESID 106 (R): HA 3.839 3.839 3.973 -0.134 RESID 106 (R): CA 57.345 57.345 58.945 -1.600 RESID 106 (R): CB 30.390 30.390 29.404 0.986 RESID 106 (R): H 8.761 8.761 8.411 0.350 RESID 107 (H): N 119.052 119.052 118.179 0.873 RESID 107 (H): HA 3.902 3.902 4.323 -0.421 RESID 107 (H): CA 56.807 56.807 59.626 -2.819 RESID 107 (H): CB 27.198 27.198 30.466 -3.268 RESID 107 (H): H 7.946 7.946 7.393 0.553 RESID 108 (V): N 119.160 119.160 120.046 -0.886 RESID 108 (V): HA 3.442 3.442 3.792 -0.350 RESID 108 (V): CA 64.285 64.285 65.883 -1.598 RESID 108 (V): CB 28.908 28.908 32.051 -3.143 RESID 108 (V): H 7.736 7.736 8.924 -1.188 RESID 109 (M): N 115.333 115.333 118.246 -2.913 RESID 109 (M): HA 4.139 4.139 4.117 0.022 RESID 109 (M): CA 54.686 54.686 57.564 -2.878 RESID 109 (M): CB 29.706 29.706 31.189 -1.483 RESID 109 (M): H 8.074 8.074 8.539 -0.465 RESID 110 (T): N 116.714 116.714 114.287 2.427 RESID 110 (T): HA 3.935 3.935 4.133 -0.198 RESID 110 (T): CA 63.845 63.845 66.073 -2.228 RESID 110 (T): CB 66.072 66.072 68.296 -2.224 RESID 110 (T): H 8.515 8.515 7.838 0.677 RESID 111 (N): N 123.784 123.784 119.061 4.723 RESID 111 (N): HA 4.242 4.242 4.575 -0.333 RESID 111 (N): CA 53.093 53.093 55.261 -2.167 RESID 111 (N): CB 35.292 35.292 38.570 -3.278 RESID 111 (N): H 7.890 7.890 7.740 0.150 RESID 112 (L): N 118.227 118.227 117.826 0.401 RESID 112 (L): HA 4.115 4.115 4.300 -0.185 RESID 112 (L): CA 52.653 52.653 54.945 -2.292 RESID 112 (L): CB 39.738 39.738 40.927 -1.189 RESID 112 (L): H 7.621 7.621 7.220 0.401 RESID 113 (G): N 106.787 106.787 105.623 1.164 RESID 113 (G): CA 42.536 42.536 44.998 -2.462 RESID 113 (G): H 7.701 7.701 7.560 0.141 RESID 114 (E): N 120.288 120.288 119.221 1.067 RESID 114 (E): HA 4.242 4.242 4.521 -0.279 RESID 114 (E): CA 52.067 52.067 53.774 -1.707 RESID 114 (E): CB 26.616 26.616 30.158 -3.542 RESID 114 (E): H 7.864 7.864 7.718 0.146 RESID 115 (K): N 124.987 124.987 126.176 -1.189 RESID 115 (K): HA 4.223 4.223 4.200 0.023 RESID 115 (K): CA 52.848 52.848 56.604 -3.756 RESID 115 (K): CB 30.957 30.957 31.268 -0.311 RESID 115 (K): H 8.491 8.491 8.454 0.037 RESID 116 (L): N 124.912 124.912 123.614 1.298 RESID 116 (L): HA 4.712 4.712 4.841 -0.129 RESID 116 (L): CA 51.089 51.089 52.913 -1.823 RESID 116 (L): CB 42.588 42.588 43.009 -0.421 RESID 116 (L): H 7.978 7.978 7.717 0.261 RESID 117 (T): N 114.220 114.220 112.707 1.513 RESID 117 (T): HA 4.302 4.302 4.489 -0.187 RESID 117 (T): CA 57.834 57.834 61.191 -3.357 RESID 117 (T): CB 68.580 68.580 70.258 -1.678 RESID 117 (T): H 9.093 9.093 8.232 0.861 RESID 118 (D): N 120.925 120.925 121.886 -0.961 RESID 118 (D): HA 4.058 4.058 4.268 -0.210 RESID 118 (D): CA 55.243 55.243 57.917 -2.675 RESID 118 (D): CB 37.002 37.002 40.906 -3.904 RESID 118 (D): H 8.764 8.764 8.699 0.065 RESID 119 (E): N 119.395 119.395 118.084 1.311 RESID 119 (E): HA 3.927 3.927 4.003 -0.076 RESID 119 (E): CA 57.149 57.149 59.158 -2.009 RESID 119 (E): CB 25.931 25.931 29.002 -3.071 RESID 119 (E): H 8.509 8.509 8.685 -0.176 RESID 120 (E): N 119.909 119.909 118.763 1.146 RESID 120 (E): HA 3.896 3.896 4.162 -0.266 RESID 120 (E): CA 56.319 56.319 58.405 -2.086 RESID 120 (E): CB 25.830 25.830 29.654 -3.824 RESID 120 (E): H 7.585 7.585 7.682 -0.097 RESID 121 (V): N 122.092 122.092 115.912 6.180 RESID 121 (V): HA 3.442 3.442 3.930 -0.488 RESID 121 (V): CA 64.090 64.090 64.995 -0.905 RESID 121 (V): CB 28.680 28.680 31.838 -3.158 RESID 121 (V): H 7.849 7.849 7.239 0.610 RESID 122 (D): N 120.167 120.167 121.341 -1.174 RESID 122 (D): HA 4.157 4.157 4.253 -0.096 RESID 122 (D): CA 54.901 54.901 58.267 -3.366 RESID 122 (D): CB 37.572 37.572 40.872 -3.300 RESID 122 (D): H 7.912 7.912 8.682 -0.770 RESID 123 (E): N 119.087 119.087 118.309 0.778 RESID 123 (E): HA 3.896 3.896 4.105 -0.209 RESID 123 (E): CA 56.612 56.612 58.902 -2.290 RESID 123 (E): CB 26.172 26.172 29.586 -3.414 RESID 123 (E): H 7.839 7.839 7.688 0.151 RESID 124 (M): N 118.897 118.897 117.836 1.061 RESID 124 (M): HA 3.867 3.867 4.228 -0.361 RESID 124 (M): CA 56.905 56.905 59.077 -2.172 RESID 124 (M): CB 29.250 29.250 33.165 -3.915 RESID 124 (M): H 7.433 7.433 7.395 0.038 RESID 125 (I): N 118.001 118.001 114.873 3.128 RESID 125 (I): HA 3.380 3.380 3.976 -0.596 RESID 125 (I): CA 60.131 60.131 63.601 -3.470 RESID 125 (I): CB 33.240 33.240 37.739 -4.499 RESID 125 (I): H 7.658 7.658 8.383 -0.725 RESID 126 (R): N 117.720 117.720 119.722 -2.002 RESID 126 (R): HA 3.883 3.883 4.037 -0.154 RESID 126 (R): CA 56.673 56.673 59.493 -2.820 RESID 126 (R): CB 29.478 29.478 30.155 -0.677 RESID 126 (R): H 7.974 7.974 8.084 -0.110 RESID 127 (E): N 117.050 117.050 116.903 0.147 RESID 127 (E): HA 3.967 3.967 4.210 -0.243 RESID 127 (E): CA 56.319 56.319 58.256 -1.937 RESID 127 (E): CB 26.286 26.286 29.740 -3.454 RESID 127 (E): H 7.635 7.635 7.598 0.037 RESID 128 (A): N 116.966 116.966 120.253 -3.287 RESID 128 (A): HA 4.500 4.500 4.323 0.177 RESID 128 (A): CA 48.205 48.205 52.431 -4.226 RESID 128 (A): CB 20.105 20.105 20.004 0.101 RESID 128 (A): H 7.155 7.155 7.206 -0.051 RESID 129 (D): N 118.033 118.033 119.301 -1.268 RESID 129 (D): HA 4.351 4.351 5.238 -0.887 RESID 129 (D): CA 51.822 51.822 53.034 -1.212 RESID 129 (D): CB 37.686 37.686 42.034 -4.348 RESID 129 (D): H 7.806 7.806 7.536 0.270 RESID 130 (I): N 127.927 127.927 122.215 5.712 RESID 130 (I): HA 3.797 3.797 4.150 -0.353 RESID 130 (I): CA 60.522 60.522 62.766 -2.244 RESID 130 (I): CB 36.090 36.090 38.275 -2.185 RESID 130 (I): H 8.115 8.115 8.909 -0.794 RESID 131 (D): N 116.634 116.634 119.479 -2.845 RESID 131 (D): HA 4.343 4.343 4.671 -0.328 RESID 131 (D): CA 51.187 51.187 53.956 -2.769 RESID 131 (D): CB 37.468 37.468 41.357 -3.889 RESID 131 (D): H 8.202 8.202 7.947 0.255 RESID 132 (G): N 108.586 108.586 109.153 -0.567 RESID 132 (G): CA 44.638 44.638 45.935 -1.297 RESID 132 (G): H 7.535 7.535 7.470 0.065 RESID 133 (D): N 120.377 120.377 120.096 0.281 RESID 133 (D): HA 4.351 4.351 4.588 -0.237 RESID 133 (D): CA 50.942 50.942 54.303 -3.361 RESID 133 (D): CB 37.458 37.458 41.278 -3.820 RESID 133 (D): H 8.215 8.215 8.670 -0.455 RESID 134 (G): N 112.226 112.226 106.080 6.146 RESID 134 (G): CA 43.122 43.122 45.449 -2.327 RESID 134 (G): H 9.971 9.971 8.502 1.469 RESID 135 (Q): N 115.229 115.229 117.107 -1.878 RESID 135 (Q): HA 4.131 4.131 4.828 -0.697 RESID 135 (Q): CA 50.454 50.454 54.625 -4.171 RESID 135 (Q): CB 30.614 30.614 34.038 -3.424 RESID 135 (Q): H 7.835 7.835 7.486 0.349 RESID 136 (V): N 125.238 125.238 121.254 3.984 RESID 136 (V): HA 5.096 5.096 4.343 0.753 RESID 136 (V): CA 58.713 58.713 60.942 -2.229 RESID 136 (V): CB 31.416 31.416 32.871 -1.455 RESID 136 (V): H 8.958 8.958 9.005 -0.047 RESID 137 (N): N 129.058 129.058 125.904 3.154 RESID 137 (N): HA 5.226 5.226 5.196 0.030 RESID 137 (N): CA 48.352 48.352 52.589 -4.237 RESID 137 (N): CB 35.640 35.640 40.779 -5.139 RESID 137 (N): H 9.435 9.435 8.485 0.950 RESID 138 (Y): N 118.627 118.627 118.688 -0.061 RESID 138 (Y): HA 3.192 3.192 4.574 -1.382 RESID 138 (Y): CA 59.669 59.669 60.161 -0.492 RESID 138 (Y): CB 37.572 37.572 37.423 0.149 RESID 138 (Y): H 8.146 8.146 7.923 0.223 RESID 139 (E): N 118.701 118.701 119.936 -1.235 RESID 139 (E): HA 3.511 3.511 4.047 -0.536 RESID 139 (E): CA 57.540 57.540 59.251 -1.711 RESID 139 (E): CB 26.274 26.274 29.041 -2.767 RESID 139 (E): H 7.974 7.974 7.283 0.691 RESID 140 (E): N 119.774 119.774 119.165 0.609 RESID 140 (E): HA 3.911 3.911 4.072 -0.161 RESID 140 (E): CA 56.025 56.025 59.011 -2.986 RESID 140 (E): CB 26.274 26.274 29.856 -3.582 RESID 140 (E): H 8.676 8.676 8.159 0.517 RESID 141 (F): N 124.074 124.074 120.006 4.068 RESID 141 (F): HA 3.647 3.647 4.189 -0.542 RESID 141 (F): CA 59.447 59.447 61.050 -1.603 RESID 141 (F): CB 37.686 37.686 38.997 -1.311 RESID 141 (F): H 8.507 8.507 7.652 0.855 RESID 142 (V): N 119.203 119.203 116.764 2.439 RESID 142 (V): HA 2.958 2.958 3.133 -0.175 RESID 142 (V): CA 64.432 64.432 64.874 -0.442 RESID 142 (V): CB 28.908 28.908 30.791 -1.883 RESID 142 (V): H 8.639 8.639 7.385 1.254 RESID 143 (Q): N 120.173 120.173 120.169 0.004 RESID 143 (Q): HA 3.671 3.671 3.997 -0.326 RESID 143 (Q): CA 56.514 56.514 58.503 -1.989 RESID 143 (Q): CB 25.246 25.246 28.642 -3.396 RESID 143 (Q): H 7.818 7.818 7.556 0.262 RESID 144 (M): N 118.573 118.573 117.651 0.922 RESID 144 (M): HA 3.882 3.882 4.317 -0.435 RESID 144 (M): CA 55.683 55.683 57.511 -1.829 RESID 144 (M): CB 28.110 28.110 32.782 -4.672 RESID 144 (M): H 7.403 7.403 7.841 -0.438 RESID 145 (M): N 114.053 114.053 117.059 -3.006 RESID 145 (M): HA 3.940 3.940 4.339 -0.399 RESID 145 (M): CA 53.630 53.630 57.931 -4.301 RESID 145 (M): CB 29.592 29.592 32.547 -2.955 RESID 145 (M): H 7.534 7.534 7.304 0.230 RESID 146 (T): N 109.275 109.275 114.138 -4.863 RESID 146 (T): HA 4.175 4.175 4.196 -0.021 RESID 146 (T): CA 59.251 59.251 63.868 -4.617 RESID 146 (T): CB 67.896 67.896 69.129 -1.233 RESID 146 (T): H 7.554 7.554 7.822 -0.268 RESID 147 (A): N 126.913 126.913 123.500 3.413 RESID 147 (A): HA 4.117 4.117 4.897 -0.780 RESID 147 (A): CA 50.307 50.307 51.112 -0.805 RESID 147 (A): CB 16.336 16.336 20.580 -4.244 RESID 147 (A): H 7.406 7.406 7.355 0.051 N HA C CA CB H RESID 3 (Q): -0.224 -0.321 ----- -2.544 -0.026 -0.234 RESID 4 (L): -0.665 -0.500 ----- -3.364 -3.233 -0.664 RESID 5 (T): -1.419 0.459 ----- -7.719 0.713 -0.290 RESID 6 (E): 1.354 -0.321 ----- -0.349 -1.193 1.340 RESID 7 (E): 1.562 -0.337 ----- -1.173 -3.270 -0.283 RESID 8 (Q): 3.863 -0.293 ----- -0.613 -2.886 -0.645 RESID 9 (I): 8.132 -0.839 ----- 3.815 -5.981 0.746 RESID 10 (A): -6.900 -0.026 ----- -1.943 -1.729 -0.920 RESID 11 (E): -0.368 -0.540 ----- -1.169 -3.676 -0.616 RESID 12 (F): -0.197 0.247 ----- -4.753 -4.216 0.068 RESID 13 (K): 4.619 -0.450 ----- -1.072 -2.257 0.585 RESID 14 (E): 1.886 -0.455 ----- -1.784 -3.733 -0.416 RESID 15 (A): -0.364 -0.183 ----- -1.996 -3.813 -0.034 RESID 16 (F): 0.110 -0.979 ----- -1.108 -2.499 0.094 RESID 17 (S): -1.550 -0.278 ----- -1.478 -2.350 -0.809 RESID 18 (L): 1.419 -0.080 ----- -2.335 -2.539 0.139 RESID 19 (F): -0.044 -0.483 ----- -1.593 -5.963 -0.157 RESID 20 (D): -4.305 -0.048 ----- -5.345 -2.291 -0.130 RESID 21 (K): 2.152 -0.339 ----- -1.830 -2.490 -0.486 RESID 22 (D): -4.883 -0.219 ----- -5.007 -4.530 0.047 RESID 23 (G): 1.426 ----- ----- -1.502 ----- -1.147 RESID 24 (D): -0.061 -0.412 ----- -3.069 -3.383 -0.115 RESID 25 (G): 6.407 ----- ----- -2.591 ----- 2.384 RESID 26 (T): 3.369 -0.679 ----- -3.083 -2.021 0.493 RESID 27 (I): 7.333 -0.627 ----- -0.998 -4.159 1.754 RESID 28 (T): 0.413 0.369 ----- -6.257 -0.111 -0.207 RESID 29 (T): -3.887 -0.483 ----- -2.028 -3.316 0.525 RESID 30 (K): 3.338 -0.212 ----- -1.636 -2.298 -0.719 RESID 31 (E): 4.583 -0.313 ----- -2.084 -3.788 0.270 RESID 32 (L): 0.058 -0.305 ----- -1.085 -1.673 0.904 RESID 33 (G): -2.066 ----- ----- -0.414 ----- 0.686 RESID 34 (T): 1.333 -0.753 ----- 1.415 -2.535 0.485 RESID 35 (V): -0.260 ----- ----- ----- ----- -0.165 RESID 36 (M): -0.643 -0.169 ----- -2.164 -2.355 0.772 RESID 37 (R): -0.732 0.580 ----- -1.895 -2.281 -0.345 RESID 38 (S): 5.265 -0.212 ----- -0.628 4.646 0.244 RESID 39 (L): -3.874 -0.511 ----- -3.322 -2.436 -0.254 RESID 40 (G): -0.511 ----- ----- -2.663 ----- -0.829 RESID 41 (Q): -0.856 -0.182 ----- -3.230 -0.130 0.181 RESID 42 (N): -1.375 0.015 ----- -2.266 -2.896 0.191 RESID 43 (P): ----- 0.084 ----- ----- ----- ----- RESID 44 (T): -7.612 0.102 ----- -5.214 0.537 0.512 RESID 45 (E): -6.717 -0.130 ----- -2.327 -3.148 0.588 RESID 46 (A): 1.045 -0.281 ----- -1.528 -3.417 -0.250 RESID 47 (E): -0.464 -0.222 ----- -2.518 -3.421 0.041 RESID 48 (L): 3.140 -0.167 ----- -2.953 -0.097 0.371 RESID 49 (Q): -1.202 -0.199 ----- -3.083 -0.722 -0.138 RESID 50 (D): -0.419 -0.322 ----- -2.045 -3.081 0.238 RESID 51 (M): 1.991 -0.605 ----- 0.010 -4.206 0.005 RESID 52 (I): -4.022 -0.257 ----- -3.981 -3.319 -1.346 RESID 53 (N): -0.322 -0.371 ----- -3.433 -3.203 0.600 RESID 54 (E): 0.146 -0.393 ----- -2.114 -3.934 -0.813 RESID 55 (V): -2.992 -0.015 ----- -3.705 -2.527 -0.542 RESID 56 (D): -1.097 -0.214 ----- -2.444 -1.537 -1.120 RESID 57 (A): 7.469 -0.084 ----- -2.960 -2.316 0.163 RESID 58 (D): -3.448 -0.213 ----- -3.360 -4.476 -0.292 RESID 59 (G): -1.303 ----- ----- -1.713 ----- -0.114 RESID 60 (N): -2.779 -0.214 ----- -3.568 -2.544 -0.674 RESID 61 (G): 6.455 ----- ----- -3.612 ----- 1.854 RESID 62 (T): -3.334 0.182 ----- -3.924 ----- 0.360 RESID 63 (I): 1.643 0.579 ----- -2.407 -4.339 0.598 RESID 64 (D): 1.895 0.049 ----- -3.739 -6.129 0.240 RESID 65 (F): -0.457 -0.586 ----- -2.610 -4.327 -0.038 RESID 67 (E): 1.063 -0.378 ----- -0.782 -2.395 -0.639 RESID 68 (F): 2.040 -0.457 ----- -2.743 -1.970 1.110 RESID 69 (L): 1.417 -0.860 ----- -1.907 -3.425 0.234 RESID 70 (T): 2.758 -0.356 ----- -1.430 -3.036 -0.436 RESID 71 (M): 0.869 -0.293 ----- -1.275 -2.302 0.230 RESID 72 (M): -1.206 -0.381 ----- -3.166 -3.307 0.212 RESID 73 (A): -1.412 -0.097 ----- -2.792 -2.802 0.498 RESID 74 (R): -1.154 -0.182 ----- -2.764 -2.359 -0.315 RESID 75 (K): -0.817 -0.312 ----- -3.575 -6.047 -0.307 RESID 76 (M): -1.832 -0.186 ----- -1.208 -1.807 -0.248 RESID 77 (K): -2.779 -0.247 ----- -1.513 -0.716 0.019 RESID 78 (D): 0.432 -0.155 ----- -2.873 ----- 0.110 RESID 79 (T): -1.576 -0.160 ----- -2.159 -2.085 -0.375 RESID 80 (D): 1.030 -0.370 ----- -3.580 -4.397 -0.079 RESID 81 (S): 2.561 -0.147 ----- -3.306 -2.581 -0.260 RESID 82 (E): 1.651 -0.245 ----- -2.608 0.243 -0.403 RESID 83 (E): 2.038 -0.255 ----- -2.940 0.289 -0.855 RESID 84 (E): 0.216 -0.563 ----- -1.673 -3.292 0.461 RESID 85 (I): -0.193 -0.392 ----- -1.046 -3.862 -0.079 RESID 86 (R): 2.975 -0.128 ----- -1.940 -3.373 -0.083 RESID 87 (E): -0.351 -0.293 ----- -1.484 -3.455 0.394 RESID 88 (A): 0.199 -0.446 ----- -0.153 -4.874 0.229 RESID 89 (F): -3.372 -1.193 ----- -1.394 -2.983 0.491 RESID 90 (R): -1.640 -0.560 ----- -0.896 -1.765 -0.086 RESID 91 (V): 0.157 -0.476 ----- -1.577 -3.251 -0.158 RESID 92 (F): -5.811 -0.428 ----- -0.332 -1.118 -0.562 RESID 93 (D): -1.084 -0.022 ----- -3.843 -6.041 -0.244 RESID 94 (K): 3.213 -0.333 ----- -3.554 -1.167 -1.064 RESID 95 (D): -3.729 -0.251 ----- -5.116 -5.509 0.154 RESID 96 (G): 1.629 ----- ----- -0.776 ----- -0.807 RESID 97 (N): -1.397 -0.436 ----- -2.837 -3.943 0.146 RESID 98 (G): 4.837 ----- ----- -3.649 ----- 2.180 RESID 99 (Y): -3.753 -0.037 ----- -2.494 -1.395 -0.059 RESID 100 (I): 5.953 0.250 ----- -1.935 -3.291 1.014 RESID 101 (S): 0.414 0.333 ----- -4.675 -1.069 0.373 RESID 102 (A): -2.535 -0.483 ----- -1.601 -3.603 0.593 RESID 103 (A): -0.117 -0.500 ----- -0.508 -2.465 -0.211 RESID 104 (E): -0.063 -0.286 ----- -2.997 -3.147 0.223 RESID 105 (L): 2.298 -0.178 ----- -2.208 -1.541 0.141 RESID 106 (R): 0.135 -0.134 ----- -1.600 0.986 0.350 RESID 107 (H): 0.873 -0.421 ----- -2.819 -3.268 0.553 RESID 108 (V): -0.886 -0.350 ----- -1.598 -3.143 -1.188 RESID 109 (M): -2.913 0.022 ----- -2.878 -1.483 -0.465 RESID 110 (T): 2.427 -0.198 ----- -2.228 -2.224 0.677 RESID 111 (N): 4.723 -0.333 ----- -2.167 -3.278 0.150 RESID 112 (L): 0.401 -0.185 ----- -2.292 -1.189 0.401 RESID 113 (G): 1.164 ----- ----- -2.462 ----- 0.141 RESID 114 (E): 1.067 -0.279 ----- -1.707 -3.542 0.146 RESID 115 (K): -1.189 0.023 ----- -3.756 -0.311 0.037 RESID 116 (L): 1.298 -0.129 ----- -1.823 -0.421 0.261 RESID 117 (T): 1.513 -0.187 ----- -3.357 -1.678 0.861 RESID 118 (D): -0.961 -0.210 ----- -2.675 -3.904 0.065 RESID 119 (E): 1.311 -0.076 ----- -2.009 -3.071 -0.176 RESID 120 (E): 1.146 -0.266 ----- -2.086 -3.824 -0.097 RESID 121 (V): 6.180 -0.488 ----- -0.905 -3.158 0.610 RESID 122 (D): -1.174 -0.096 ----- -3.366 -3.300 -0.770 RESID 123 (E): 0.778 -0.209 ----- -2.290 -3.414 0.151 RESID 124 (M): 1.061 -0.361 ----- -2.172 -3.915 0.038 RESID 125 (I): 3.128 -0.596 ----- -3.470 -4.499 -0.725 RESID 126 (R): -2.002 -0.154 ----- -2.820 -0.677 -0.110 RESID 127 (E): 0.147 -0.243 ----- -1.937 -3.454 0.037 RESID 128 (A): -3.287 0.177 ----- -4.226 0.101 -0.051 RESID 129 (D): -1.268 -0.887 ----- -1.212 -4.348 0.270 RESID 130 (I): 5.712 -0.353 ----- -2.244 -2.185 -0.794 RESID 131 (D): -2.845 -0.328 ----- -2.769 -3.889 0.255 RESID 132 (G): -0.567 ----- ----- -1.297 ----- 0.065 RESID 133 (D): 0.281 -0.237 ----- -3.361 -3.820 -0.455 RESID 134 (G): 6.146 ----- ----- -2.327 ----- 1.469 RESID 135 (Q): -1.878 -0.697 ----- -4.171 -3.424 0.349 RESID 136 (V): 3.984 0.753 ----- -2.229 -1.455 -0.047 RESID 137 (N): 3.154 0.030 ----- -4.237 -5.139 0.950 RESID 138 (Y): -0.061 -1.382 ----- -0.492 0.149 0.223 RESID 139 (E): -1.235 -0.536 ----- -1.711 -2.767 0.691 RESID 140 (E): 0.609 -0.161 ----- -2.986 -3.582 0.517 RESID 141 (F): 4.068 -0.542 ----- -1.603 -1.311 0.855 RESID 142 (V): 2.439 -0.175 ----- -0.442 -1.883 1.254 RESID 143 (Q): 0.004 -0.326 ----- -1.989 -3.396 0.262 RESID 144 (M): 0.922 -0.435 ----- -1.829 -4.672 -0.438 RESID 145 (M): -3.006 -0.399 ----- -4.301 -2.955 0.230 RESID 146 (T): -4.863 -0.021 ----- -4.617 -1.233 -0.268 RESID 147 (A): 3.413 -0.780 ----- -0.805 -4.244 0.051 DATA CS_STAT_INFO N RMS: 2.912 ppm Count: 144 Average Difference: -0.298 +/- 2.906 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 155 Average Difference: 0.223 +/- 0.327 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: 2.736 ppm Count: 143 Average Difference: 2.354 +/- 1.400 ppm DATA CS_STAT_INFO CB RMS: 3.135 ppm Count: 129 Average Difference: 2.679 +/- 1.635 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 144 Average Difference: -0.074 +/- 0.622 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.378 120.378 120.439 -0.061 RESID 2 (D): HA 4.585 4.585 4.485 0.100 RESID 2 (D): CA 51.960 51.960 54.575 -2.615 RESID 2 (D): H 8.506 8.506 8.486 0.020 RESID 3 (Q): N 119.707 119.707 120.411 -0.704 RESID 3 (Q): HA 4.212 4.212 4.650 -0.438 RESID 3 (Q): CA 52.735 52.735 55.289 -2.554 RESID 3 (Q): CB 31.074 31.074 31.034 0.040 RESID 3 (Q): H 8.208 8.208 8.434 -0.226 RESID 4 (L): N 123.069 123.069 122.536 0.533 RESID 4 (L): HA 4.140 4.140 4.508 -0.368 RESID 4 (L): CA 51.658 51.658 55.445 -3.787 RESID 4 (L): CB 39.624 39.624 42.506 -2.882 RESID 4 (L): H 8.181 8.181 8.620 -0.439 RESID 5 (T): N 112.909 112.909 110.920 1.989 RESID 5 (T): HA 4.322 4.322 4.803 -0.481 RESID 5 (T): CA 57.687 57.687 63.208 -5.521 RESID 5 (T): CB 68.580 68.580 69.148 -0.568 RESID 5 (T): H 8.607 8.607 7.822 0.785 RESID 6 (E): N 120.224 120.224 121.072 -0.848 RESID 6 (E): HA 3.825 3.825 4.164 -0.339 RESID 6 (E): CA 57.247 57.247 59.635 -2.388 RESID 6 (E): CB 29.136 29.136 29.267 -0.131 RESID 6 (E): H 8.877 8.877 8.805 0.072 RESID 7 (E): N 119.350 119.350 117.606 1.744 RESID 7 (E): HA 3.917 3.917 4.110 -0.193 RESID 7 (E): CA 57.198 57.198 58.583 -1.385 RESID 7 (E): CB 26.274 26.274 29.367 -3.093 RESID 7 (E): H 8.524 8.524 8.310 0.213 RESID 8 (Q): N 119.917 119.917 116.740 3.177 RESID 8 (Q): HA 3.903 3.903 4.199 -0.296 RESID 8 (Q): CA 55.976 55.976 58.659 -2.683 RESID 8 (Q): CB 26.400 26.400 29.771 -3.371 RESID 8 (Q): H 7.603 7.603 7.497 0.106 RESID 9 (I): N 119.503 119.503 110.935 8.568 RESID 9 (I): HA 3.639 3.639 4.582 -0.943 RESID 9 (I): CA 63.796 63.796 60.552 3.244 RESID 9 (I): CB 35.178 35.178 38.518 -3.340 RESID 9 (I): H 8.260 8.260 7.454 0.806 RESID 10 (A): N 121.044 121.044 124.687 -3.643 RESID 10 (A): HA 3.961 3.961 4.238 -0.277 RESID 10 (A): CA 52.702 52.702 54.510 -1.808 RESID 10 (A): CB 15.114 15.114 18.863 -3.749 RESID 10 (A): H 7.840 7.840 7.774 0.066 RESID 11 (E): N 119.113 119.113 118.454 0.659 RESID 11 (E): HA 3.908 3.908 4.318 -0.410 RESID 11 (E): CA 56.563 56.563 57.329 -0.766 RESID 11 (E): CB 26.400 26.400 29.468 -3.068 RESID 11 (E): H 7.635 7.635 8.295 -0.660 RESID 12 (F): N 119.574 119.574 119.833 -0.259 RESID 12 (F): HA 4.786 4.786 4.299 0.487 RESID 12 (F): CA 56.954 56.954 61.108 -4.154 RESID 12 (F): CB 35.064 35.064 39.514 -4.449 RESID 12 (F): H 8.441 8.441 7.575 0.866 RESID 13 (K): N 123.454 123.454 118.812 4.642 RESID 13 (K): HA 3.903 3.903 4.193 -0.290 RESID 13 (K): CA 57.296 57.296 57.463 -0.167 RESID 13 (K): CB 29.592 29.592 31.901 -2.309 RESID 13 (K): H 9.103 9.103 7.885 1.218 RESID 14 (E): N 119.525 119.525 116.501 3.024 RESID 14 (E): HA 3.911 3.911 4.395 -0.484 RESID 14 (E): CA 56.465 56.465 57.718 -1.253 RESID 14 (E): CB 26.502 26.502 29.924 -3.422 RESID 14 (E): H 7.667 7.667 8.271 -0.604 RESID 15 (A): N 121.983 121.983 122.525 -0.542 RESID 15 (A): HA 3.961 3.961 4.300 -0.339 RESID 15 (A): CA 52.751 52.751 54.268 -1.517 RESID 15 (A): CB 15.228 15.228 18.308 -3.080 RESID 15 (A): H 7.816 7.816 7.322 0.494 RESID 16 (F): N 118.874 118.874 119.332 -0.458 RESID 16 (F): HA 3.095 3.095 3.965 -0.870 RESID 16 (F): CA 59.544 59.544 61.369 -1.825 RESID 16 (F): CB 36.774 36.774 38.955 -2.180 RESID 16 (F): H 8.764 8.764 7.877 0.887 RESID 17 (S): N 111.578 111.578 113.569 -1.991 RESID 17 (S): HA 3.979 3.979 4.226 -0.247 RESID 17 (S): CA 58.567 58.567 60.544 -1.977 RESID 17 (S): CB 60.600 60.600 63.050 -2.450 RESID 17 (S): H 7.825 7.825 7.864 -0.039 RESID 18 (L): N 121.167 121.167 120.955 0.212 RESID 18 (L): HA 3.947 3.947 3.986 -0.039 RESID 18 (L): CA 54.608 54.608 57.090 -2.482 RESID 18 (L): CB 39.638 39.638 42.260 -2.622 RESID 18 (L): H 7.240 7.240 7.360 -0.120 RESID 19 (F): N 114.405 114.405 115.753 -1.348 RESID 19 (F): HA 3.911 3.911 4.543 -0.632 RESID 19 (F): CA 57.247 57.247 59.399 -2.152 RESID 19 (F): CB 33.810 33.810 39.917 -6.107 RESID 19 (F): H 7.090 7.090 7.840 -0.750 RESID 20 (D): N 115.823 115.823 119.793 -3.970 RESID 20 (D): HA 4.476 4.476 4.546 -0.070 RESID 20 (D): CA 49.476 49.476 54.865 -5.389 RESID 20 (D): CB 36.782 36.782 39.188 -2.406 RESID 20 (D): H 7.662 7.662 7.710 -0.048 RESID 21 (K): N 124.906 124.906 123.433 1.473 RESID 21 (K): HA 3.786 3.786 4.114 -0.328 RESID 21 (K): CA 56.025 56.025 57.992 -1.966 RESID 21 (K): CB 29.700 29.700 32.322 -2.622 RESID 21 (K): H 7.539 7.539 8.068 -0.529 RESID 22 (D): N 113.550 113.550 117.968 -4.418 RESID 22 (D): HA 4.431 4.431 4.648 -0.217 RESID 22 (D): CA 49.965 49.965 55.319 -5.354 RESID 22 (D): CB 36.774 36.774 41.612 -4.838 RESID 22 (D): H 7.965 7.965 7.659 0.306 RESID 23 (G): N 109.354 109.354 107.876 1.478 RESID 23 (G): CA 44.442 44.442 45.890 -1.448 RESID 23 (G): H 7.606 7.606 8.600 -0.994 RESID 24 (D): N 120.643 120.643 120.146 0.497 RESID 24 (D): HA 4.355 4.355 4.662 -0.307 RESID 24 (D): CA 51.040 51.040 54.062 -3.022 RESID 24 (D): CB 37.686 37.686 40.975 -3.289 RESID 24 (D): H 8.266 8.266 8.345 -0.079 RESID 25 (G): N 113.205 113.205 106.775 6.430 RESID 25 (G): CA 42.683 42.683 45.263 -2.580 RESID 25 (G): H 10.545 10.545 8.393 2.152 RESID 26 (T): N 112.852 112.852 109.088 3.764 RESID 26 (T): HA 5.170 5.170 5.856 -0.686 RESID 26 (T): CA 56.954 56.954 59.944 -2.990 RESID 26 (T): CB 69.948 69.948 72.052 -2.104 RESID 26 (T): H 8.020 8.020 7.539 0.481 RESID 27 (I): N 127.005 127.005 118.790 8.215 RESID 27 (I): HA 3.827 3.827 4.534 -0.707 RESID 27 (I): CA 57.931 57.931 59.109 -1.178 RESID 27 (I): CB 37.230 37.230 41.080 -3.850 RESID 27 (I): H 9.689 9.689 7.921 1.768 RESID 28 (T): N 116.439 116.439 116.015 0.424 RESID 28 (T): HA 4.642 4.642 4.411 0.231 RESID 28 (T): CA 56.612 56.612 62.723 -6.111 RESID 28 (T): CB 69.606 69.606 69.632 -0.026 RESID 28 (T): H 8.275 8.275 8.738 -0.463 RESID 29 (T): N 113.287 113.287 117.263 -3.976 RESID 29 (T): HA 3.635 3.635 4.133 -0.498 RESID 29 (T): CA 63.845 63.845 64.760 -0.915 RESID 29 (T): CB 65.616 65.616 68.672 -3.056 RESID 29 (T): H 9.054 9.054 8.616 0.438 RESID 30 (K): N 121.230 121.230 118.712 2.518 RESID 30 (K): HA 3.903 3.903 4.122 -0.219 RESID 30 (K): CA 56.465 56.465 58.283 -1.818 RESID 30 (K): CB 29.700 29.700 32.012 -2.312 RESID 30 (K): H 7.578 7.578 8.242 -0.664 RESID 31 (E): N 122.002 122.002 118.187 3.815 RESID 31 (E): HA 3.863 3.863 4.206 -0.343 RESID 31 (E): CA 57.149 57.149 58.587 -1.438 RESID 31 (E): CB 26.058 26.058 30.059 -4.001 RESID 31 (E): H 7.712 7.712 7.375 0.337 RESID 32 (L): N 119.130 119.130 118.487 0.643 RESID 32 (L): HA 3.925 3.925 4.249 -0.324 RESID 32 (L): CA 55.529 55.529 56.756 -1.227 RESID 32 (L): CB 39.981 39.981 41.495 -1.514 RESID 32 (L): H 8.509 8.509 7.688 0.821 RESID 33 (G): N 103.747 103.747 105.698 -1.951 RESID 33 (G): CA 45.664 45.664 46.043 -0.379 RESID 33 (G): H 8.388 8.388 7.656 0.732 RESID 34 (T): N 117.487 117.487 115.798 1.689 RESID 34 (T): HA 3.795 3.795 4.254 -0.459 RESID 34 (T): CA 64.285 64.285 62.314 1.971 RESID 34 (T): CB 66.186 66.186 67.981 -1.795 RESID 34 (T): H 7.935 7.935 7.418 0.517 RESID 35 (V): N 120.287 120.287 119.456 0.831 RESID 35 (V): H 7.089 7.089 7.562 -0.473 RESID 36 (M): N 117.816 117.816 115.999 1.817 RESID 36 (M): HA 3.911 3.911 4.210 -0.299 RESID 36 (M): CA 57.101 57.101 58.302 -1.201 RESID 36 (M): CB 29.929 29.929 32.896 -2.967 RESID 36 (M): H 8.318 8.318 7.419 0.899 RESID 37 (R): N 117.706 117.706 118.251 -0.545 RESID 37 (R): HA 4.698 4.698 4.170 0.528 RESID 37 (R): CA 56.172 56.172 57.492 -1.320 RESID 37 (R): CB 27.084 27.084 30.751 -3.667 RESID 37 (R): H 8.233 8.233 8.291 -0.058 RESID 38 (S): N 118.974 118.974 111.659 7.315 RESID 38 (S): HA 4.187 4.187 4.078 0.109 RESID 38 (S): CA 59.251 59.251 60.062 -0.811 RESID 38 (S): CB 67.782 67.782 62.061 5.721 RESID 38 (S): H 7.874 7.874 8.926 -1.052 RESID 39 (L): N 118.835 118.835 123.347 -4.512 RESID 39 (L): HA 4.139 4.139 4.457 -0.318 RESID 39 (L): CA 51.333 51.333 55.122 -3.789 RESID 39 (L): CB 39.638 39.638 42.214 -2.576 RESID 39 (L): H 7.248 7.248 7.297 -0.049 RESID 40 (G): N 104.990 104.990 106.980 -1.990 RESID 40 (G): CA 42.878 42.878 45.739 -2.861 RESID 40 (G): H 7.471 7.471 8.408 -0.937 RESID 41 (Q): N 118.032 118.032 118.337 -0.305 RESID 41 (Q): HA 4.370 4.370 4.596 -0.226 RESID 41 (Q): CA 51.187 51.187 54.627 -3.440 RESID 41 (Q): CB 30.618 30.618 30.936 -0.318 RESID 41 (Q): H 7.860 7.860 8.103 -0.243 RESID 42 (N): N 115.671 115.671 116.844 -1.173 RESID 42 (N): HA 5.094 5.094 5.129 -0.035 RESID 42 (N): CA 48.694 48.694 50.777 -2.083 RESID 42 (N): CB 36.554 36.554 39.600 -3.046 RESID 42 (N): H 8.561 8.561 8.347 0.214 RESID 43 (P): HA 4.711 4.711 4.610 0.101 RESID 44 (T): N 113.509 113.509 118.019 -4.510 RESID 44 (T): HA 4.321 4.321 4.593 -0.272 RESID 44 (T): CA 57.638 57.638 61.060 -3.422 RESID 44 (T): CB 68.466 68.466 68.841 -0.375 RESID 44 (T): H 8.882 8.882 8.125 0.757 RESID 45 (E): N 120.506 120.506 127.400 -6.894 RESID 45 (E): HA 3.880 3.880 3.998 -0.118 RESID 45 (E): CA 57.101 57.101 59.393 -2.292 RESID 45 (E): CB 26.274 26.274 29.465 -3.191 RESID 45 (E): H 8.662 8.662 8.619 0.043 RESID 46 (A): N 120.586 120.586 119.399 1.187 RESID 46 (A): HA 3.925 3.925 4.129 -0.204 RESID 46 (A): CA 52.311 52.311 53.950 -1.639 RESID 46 (A): CB 15.080 15.080 18.300 -3.220 RESID 46 (A): H 8.139 8.139 8.414 -0.275 RESID 47 (E): N 118.171 118.171 118.392 -0.221 RESID 47 (E): HA 3.876 3.876 4.107 -0.231 RESID 47 (E): CA 56.270 56.270 58.781 -2.511 RESID 47 (E): CB 26.286 26.286 29.769 -3.483 RESID 47 (E): H 7.597 7.597 7.419 0.178 RESID 48 (L): N 120.228 120.228 116.018 4.210 RESID 48 (L): HA 3.927 3.927 4.131 -0.204 RESID 48 (L): CA 55.048 55.048 57.667 -2.619 RESID 48 (L): CB 39.981 39.981 39.693 0.288 RESID 48 (L): H 7.848 7.848 7.509 0.339 RESID 49 (Q): N 117.910 117.910 119.704 -1.794 RESID 49 (Q): HA 3.901 3.901 4.049 -0.148 RESID 49 (Q): CA 55.732 55.732 59.038 -3.307 RESID 49 (Q): CB 27.882 27.882 28.696 -0.814 RESID 49 (Q): H 8.037 8.037 8.314 -0.277 RESID 50 (D): N 119.284 119.284 119.697 -0.413 RESID 50 (D): HA 4.157 4.157 4.465 -0.308 RESID 50 (D): CA 54.706 54.706 56.760 -2.054 RESID 50 (D): CB 37.572 37.572 40.736 -3.164 RESID 50 (D): H 8.010 8.010 7.802 0.208 RESID 51 (M): N 119.245 119.245 117.543 1.702 RESID 51 (M): HA 3.923 3.923 4.500 -0.577 RESID 51 (M): CA 56.563 56.563 56.350 0.213 RESID 51 (M): CB 29.478 29.478 33.608 -4.130 RESID 51 (M): H 7.614 7.614 7.608 0.006 RESID 52 (I): N 117.584 117.584 121.838 -4.254 RESID 52 (I): HA 3.328 3.328 3.547 -0.219 RESID 52 (I): CA 61.890 61.890 65.865 -3.975 RESID 52 (I): CB 34.494 34.494 37.721 -3.227 RESID 52 (I): H 7.514 7.514 8.865 -1.351 RESID 53 (N): N 117.126 117.126 117.319 -0.193 RESID 53 (N): HA 4.222 4.222 4.562 -0.340 RESID 53 (N): CA 53.093 53.093 56.366 -3.273 RESID 53 (N): CB 35.292 35.292 38.556 -3.264 RESID 53 (N): H 8.418 8.418 7.789 0.629 RESID 54 (E): N 116.380 116.380 115.974 0.406 RESID 54 (E): HA 3.903 3.903 4.276 -0.373 RESID 54 (E): CA 56.123 56.123 58.205 -2.082 RESID 54 (E): CB 26.400 26.400 30.468 -4.068 RESID 54 (E): H 7.466 7.466 8.208 -0.742 RESID 55 (V): N 108.622 108.622 111.896 -3.274 RESID 55 (V): HA 4.314 4.314 4.172 0.142 RESID 55 (V): CA 58.176 58.176 62.414 -4.238 RESID 55 (V): CB 30.162 30.162 32.037 -1.875 RESID 55 (V): H 7.044 7.044 7.745 -0.701 RESID 56 (D): N 121.430 121.430 120.928 0.502 RESID 56 (D): HA 4.390 4.390 4.633 -0.243 RESID 56 (D): CA 50.991 50.991 51.965 -0.974 RESID 56 (D): CB 36.896 36.896 38.419 -1.524 RESID 56 (D): H 7.561 7.561 8.531 -0.970 RESID 57 (A): N 131.840 131.840 123.868 7.972 RESID 57 (A): HA 4.053 4.053 4.115 -0.062 RESID 57 (A): CA 51.480 51.480 54.606 -3.126 RESID 57 (A): CB 16.793 16.793 18.920 -2.127 RESID 57 (A): H 8.357 8.357 7.801 0.556 RESID 58 (D): N 113.565 113.565 116.709 -3.144 RESID 58 (D): HA 4.490 4.490 4.715 -0.225 RESID 58 (D): CA 49.916 49.916 53.235 -3.319 RESID 58 (D): CB 36.774 36.774 41.509 -4.735 RESID 58 (D): H 7.985 7.985 8.320 -0.335 RESID 59 (G): N 108.187 108.187 109.543 -1.356 RESID 59 (G): CA 44.491 44.491 46.211 -1.720 RESID 59 (G): H 7.424 7.424 7.823 -0.399 RESID 60 (N): N 118.065 118.065 121.519 -3.454 RESID 60 (N): HA 4.446 4.446 4.698 -0.252 RESID 60 (N): CA 49.769 49.769 53.062 -3.293 RESID 60 (N): CB 36.554 36.554 39.292 -2.738 RESID 60 (N): H 7.919 7.919 8.618 -0.699 RESID 61 (G): N 113.247 113.247 107.252 5.995 RESID 61 (G): CA 42.878 42.878 46.158 -3.280 RESID 61 (G): H 10.485 10.485 8.586 1.899 RESID 62 (T): N 108.699 108.699 113.243 -4.544 RESID 62 (T): HA 4.580 4.580 4.460 0.120 RESID 62 (T): CA 56.661 56.661 60.613 -3.952 RESID 62 (T): H 7.511 7.511 7.300 0.211 RESID 63 (I): N 122.834 122.834 120.866 1.968 RESID 63 (I): HA 5.054 5.054 4.452 0.602 RESID 63 (I): CA 57.101 57.101 59.315 -2.214 RESID 63 (I): CB 37.344 37.344 41.692 -4.348 RESID 63 (I): H 8.741 8.741 8.062 0.679 RESID 64 (D): N 127.818 127.818 126.024 1.794 RESID 64 (D): HA 5.238 5.238 5.291 -0.053 RESID 64 (D): CA 49.378 49.378 52.495 -3.117 RESID 64 (D): CB 36.782 36.782 42.700 -5.918 RESID 64 (D): H 8.702 8.702 8.708 -0.006 RESID 65 (F): N 118.653 118.653 127.207 -8.554 RESID 65 (F): HA 3.861 3.861 4.299 -0.438 RESID 65 (F): CA 60.717 60.717 63.529 -2.812 RESID 65 (F): CB 33.126 33.126 37.320 -4.194 RESID 65 (F): H 8.847 8.847 8.936 -0.089 RESID 67 (E): N 117.631 117.631 116.099 1.532 RESID 67 (E): HA 3.903 3.903 4.365 -0.462 RESID 67 (E): CA 56.337 56.337 56.852 -0.515 RESID 67 (E): CB 26.045 26.045 28.912 -2.867 RESID 67 (E): H 7.940 7.940 8.012 -0.072 RESID 68 (F): N 123.289 123.289 121.577 1.712 RESID 68 (F): HA 3.840 3.840 4.187 -0.347 RESID 68 (F): CA 58.727 58.727 61.636 -2.909 RESID 68 (F): CB 37.572 37.572 39.107 -1.535 RESID 68 (F): H 8.757 8.757 7.939 0.818 RESID 69 (L): N 118.867 118.867 116.964 1.903 RESID 69 (L): HA 3.245 3.245 4.165 -0.920 RESID 69 (L): CA 55.158 55.158 56.982 -1.824 RESID 69 (L): CB 38.256 38.256 41.441 -3.185 RESID 69 (L): H 8.403 8.403 8.124 0.279 RESID 70 (T): N 116.302 116.302 112.897 3.405 RESID 70 (T): HA 3.624 3.624 4.052 -0.428 RESID 70 (T): CA 63.843 63.843 65.596 -1.753 RESID 70 (T): CB 65.502 65.502 68.617 -3.115 RESID 70 (T): H 7.540 7.540 7.530 0.010 RESID 71 (M): N 121.710 121.710 118.924 2.786 RESID 71 (M): HA 3.903 3.903 4.365 -0.462 RESID 71 (M): CA 56.303 56.303 58.269 -1.966 RESID 71 (M): CB 29.706 29.706 32.086 -2.380 RESID 71 (M): H 7.723 7.723 7.298 0.425 RESID 72 (M): N 116.535 116.535 118.944 -2.409 RESID 72 (M): HA 3.773 3.773 4.299 -0.526 RESID 72 (M): CA 53.307 53.307 57.204 -3.897 RESID 72 (M): CB 28.787 28.787 32.661 -3.874 RESID 72 (M): H 7.982 7.982 7.627 0.355 RESID 73 (A): N 121.584 121.584 122.304 -0.720 RESID 73 (A): HA 3.880 3.880 4.076 -0.196 RESID 73 (A): CA 52.095 52.095 54.544 -2.449 RESID 73 (A): CB 15.342 15.342 17.998 -2.656 RESID 73 (A): H 8.074 8.074 7.586 0.488 RESID 74 (R): N 115.784 115.784 117.722 -1.938 RESID 74 (R): HA 3.903 3.903 4.151 -0.248 RESID 74 (R): CA 55.731 55.731 58.204 -2.473 RESID 74 (R): CB 27.987 27.987 30.247 -2.260 RESID 74 (R): H 7.358 7.358 7.929 -0.571 RESID 75 (K): N 117.245 117.245 116.967 0.278 RESID 75 (K): HA 3.949 3.949 4.329 -0.380 RESID 75 (K): CA 53.947 53.947 56.911 -2.964 RESID 75 (K): CB 26.400 26.400 32.522 -6.122 RESID 75 (K): H 7.640 7.640 8.021 -0.381 RESID 76 (M): N 117.971 117.971 119.630 -1.659 RESID 76 (M): HA 4.242 4.242 4.383 -0.141 RESID 76 (M): CA 53.947 53.947 55.065 -1.117 RESID 76 (M): CB 29.478 29.478 31.424 -1.946 RESID 76 (M): H 7.794 7.794 7.682 0.112 RESID 77 (K): N 119.902 119.902 121.821 -1.919 RESID 77 (K): HA 4.152 4.152 4.402 -0.250 RESID 77 (K): CA 54.283 54.283 56.140 -1.857 RESID 77 (K): CB 29.478 29.478 31.109 -1.631 RESID 77 (K): H 7.622 7.622 7.475 0.147 RESID 78 (D): N 119.146 119.146 122.745 -3.599 RESID 78 (D): HA 4.243 4.243 4.397 -0.154 RESID 78 (D): CA 52.061 52.061 54.975 -2.914 RESID 78 (D): H 7.991 7.991 8.400 -0.409 RESID 79 (T): N 112.750 112.750 114.002 -1.252 RESID 79 (T): HA 4.170 4.170 4.413 -0.243 RESID 79 (T): CA 59.030 59.030 62.384 -3.354 RESID 79 (T): CB 67.668 67.668 69.115 -1.448 RESID 79 (T): H 7.587 7.587 8.154 -0.567 RESID 80 (D): N 122.888 122.888 126.885 -3.997 RESID 80 (D): HA 4.371 4.371 4.859 -0.487 RESID 80 (D): CA 50.850 50.850 53.192 -2.342 RESID 80 (D): CB 37.353 37.353 43.300 -5.947 RESID 80 (D): H 8.354 8.354 8.285 0.069 RESID 81 (S): N 117.571 117.571 115.882 1.689 RESID 81 (S): HA 4.115 4.115 4.280 -0.165 RESID 81 (S): CA 57.717 57.717 61.110 -3.393 RESID 81 (S): CB 60.884 60.884 63.676 -2.792 RESID 81 (S): H 8.232 8.232 8.510 -0.278 RESID 82 (E): N 121.860 121.860 122.098 -0.238 RESID 82 (E): HA 3.883 3.883 4.099 -0.216 RESID 82 (E): CA 56.707 56.707 59.480 -2.773 RESID 82 (E): CB 29.592 29.592 29.056 0.535 RESID 82 (E): H 8.364 8.364 8.919 -0.555 RESID 83 (E): N 119.398 119.398 117.492 1.906 RESID 83 (E): HA 3.883 3.883 4.141 -0.258 RESID 83 (E): CA 56.606 56.606 59.562 -2.956 RESID 83 (E): CB 29.364 29.364 29.424 -0.059 RESID 83 (E): H 8.032 8.032 8.943 -0.911 RESID 84 (E): N 118.279 118.279 118.626 -0.347 RESID 84 (E): HA 3.871 3.871 4.270 -0.399 RESID 84 (E): CA 56.606 56.606 58.637 -2.031 RESID 84 (E): CB 25.817 25.817 29.266 -3.449 RESID 84 (E): H 8.153 8.153 7.843 0.310 RESID 85 (I): N 120.970 120.970 121.416 -0.446 RESID 85 (I): HA 3.612 3.612 4.069 -0.457 RESID 85 (I): CA 63.439 63.439 64.382 -0.943 RESID 85 (I): CB 34.608 34.608 38.707 -4.099 RESID 85 (I): H 7.927 7.927 8.007 -0.080 RESID 86 (R): N 121.766 121.766 118.944 2.822 RESID 86 (R): HA 4.008 4.008 4.207 -0.199 RESID 86 (R): CA 57.515 57.515 59.536 -2.022 RESID 86 (R): CB 26.856 26.856 30.366 -3.510 RESID 86 (R): H 8.233 8.233 8.400 -0.167 RESID 87 (E): N 118.369 118.369 117.483 0.886 RESID 87 (E): HA 3.902 3.902 4.225 -0.323 RESID 87 (E): CA 56.606 56.606 57.579 -0.973 RESID 87 (E): CB 25.817 25.817 29.407 -3.590 RESID 87 (E): H 8.156 8.156 7.984 0.172 RESID 88 (A): N 120.337 120.337 118.944 1.393 RESID 88 (A): HA 3.949 3.949 4.682 -0.733 RESID 88 (A): CA 52.263 52.263 52.624 -0.361 RESID 88 (A): CB 15.080 15.080 20.286 -5.206 RESID 88 (A): H 7.877 7.877 7.485 0.392 RESID 89 (F): N 118.191 118.191 120.418 -2.227 RESID 89 (F): HA 3.115 3.115 4.427 -1.312 RESID 89 (F): CA 59.703 59.703 62.279 -2.576 RESID 89 (F): CB 36.774 36.774 39.784 -3.010 RESID 89 (F): H 8.459 8.459 8.291 0.168 RESID 90 (R): N 115.953 115.953 117.782 -1.829 RESID 90 (R): HA 3.905 3.905 4.744 -0.839 RESID 90 (R): CA 56.168 56.168 58.206 -2.038 RESID 90 (R): CB 27.654 27.654 29.867 -2.213 RESID 90 (R): H 7.764 7.764 7.853 -0.089 RESID 91 (V): N 118.202 118.202 117.656 0.546 RESID 91 (V): HA 3.285 3.285 3.948 -0.663 RESID 91 (V): CA 63.357 63.357 64.581 -1.224 RESID 91 (V): CB 28.444 28.444 32.058 -3.614 RESID 91 (V): H 7.229 7.229 7.316 -0.087 RESID 92 (F): N 112.447 112.447 118.861 -6.414 RESID 92 (F): HA 3.945 3.945 4.278 -0.333 RESID 92 (F): CA 58.029 58.029 59.091 -1.062 RESID 92 (F): CB 38.838 38.838 40.296 -1.458 RESID 92 (F): H 6.699 6.699 7.327 -0.628 RESID 93 (D): N 116.461 116.461 118.424 -1.963 RESID 93 (D): HA 4.476 4.476 4.635 -0.159 RESID 93 (D): CA 49.525 49.525 53.976 -4.451 RESID 93 (D): CB 35.183 35.183 41.142 -5.959 RESID 93 (D): H 7.881 7.881 8.383 -0.502 RESID 94 (K): N 125.494 125.494 123.883 1.611 RESID 94 (K): HA 3.668 3.668 3.998 -0.330 RESID 94 (K): CA 55.976 55.976 59.251 -3.275 RESID 94 (K): CB 31.414 31.414 32.677 -1.263 RESID 94 (K): H 7.596 7.596 8.720 -1.124 RESID 95 (D): N 114.015 114.015 117.171 -3.156 RESID 95 (D): HA 4.415 4.415 4.575 -0.160 RESID 95 (D): CA 50.307 50.307 54.760 -4.453 RESID 95 (D): CB 36.774 36.774 41.710 -4.936 RESID 95 (D): H 8.097 8.097 7.749 0.348 RESID 96 (G): N 109.147 109.147 108.975 0.172 RESID 96 (G): CA 44.344 44.344 45.012 -0.668 RESID 96 (G): H 7.677 7.677 8.358 -0.681 RESID 97 (N): N 119.575 119.575 119.275 0.300 RESID 97 (N): HA 4.500 4.500 4.929 -0.429 RESID 97 (N): CA 49.916 49.916 52.470 -2.554 RESID 97 (N): CB 35.183 35.183 38.852 -3.669 RESID 97 (N): H 8.252 8.252 8.262 -0.010 RESID 98 (G): N 112.465 112.465 107.273 5.192 RESID 98 (G): CA 42.292 42.292 45.631 -3.339 RESID 98 (G): H 10.462 10.462 8.276 2.186 RESID 99 (Y): N 116.256 116.256 118.480 -2.224 RESID 99 (Y): HA 4.882 4.882 4.900 -0.018 RESID 99 (Y): CA 53.582 53.582 56.398 -2.816 RESID 99 (Y): CB 39.981 39.981 42.121 -2.140 RESID 99 (Y): H 7.557 7.557 7.595 -0.038 RESID 100 (I): N 126.957 126.957 121.539 5.418 RESID 100 (I): HA 4.457 4.457 4.315 0.142 RESID 100 (I): CA 58.616 58.616 60.608 -1.992 RESID 100 (I): CB 36.432 36.432 39.956 -3.524 RESID 100 (I): H 9.972 9.972 8.831 1.141 RESID 101 (S): N 123.739 123.739 122.072 1.667 RESID 101 (S): HA 4.711 4.711 4.438 0.273 RESID 101 (S): CA 52.897 52.897 58.816 -5.919 RESID 101 (S): CB 64.134 64.134 64.400 -0.266 RESID 101 (S): H 8.844 8.844 8.862 -0.018 RESID 102 (A): N 123.028 123.028 127.442 -4.414 RESID 102 (A): HA 3.711 3.711 4.165 -0.454 RESID 102 (A): CA 53.093 53.093 55.082 -1.989 RESID 102 (A): CB 15.114 15.114 19.078 -3.964 RESID 102 (A): H 9.178 9.178 8.807 0.371 RESID 103 (A): N 118.443 118.443 118.106 0.337 RESID 103 (A): HA 3.861 3.861 4.412 -0.551 RESID 103 (A): CA 52.409 52.409 53.081 -0.672 RESID 103 (A): CB 15.456 15.456 17.677 -2.221 RESID 103 (A): H 8.132 8.132 8.280 -0.148 RESID 104 (E): N 120.139 120.139 120.478 -0.339 RESID 104 (E): HA 3.839 3.839 4.172 -0.333 RESID 104 (E): CA 56.563 56.563 59.336 -2.773 RESID 104 (E): CB 26.400 26.400 29.653 -3.253 RESID 104 (E): H 7.786 7.786 7.609 0.177 RESID 105 (L): N 121.545 121.545 118.954 2.591 RESID 105 (L): HA 3.902 3.902 3.940 -0.038 RESID 105 (L): CA 55.732 55.732 57.946 -2.214 RESID 105 (L): CB 40.209 40.209 41.677 -1.468 RESID 105 (L): H 8.240 8.240 7.992 0.248 RESID 106 (R): N 118.625 118.625 118.720 -0.095 RESID 106 (R): HA 3.839 3.839 3.938 -0.099 RESID 106 (R): CA 57.345 57.345 58.958 -1.613 RESID 106 (R): CB 30.390 30.390 29.610 0.780 RESID 106 (R): H 8.761 8.761 8.375 0.386 RESID 107 (H): N 119.052 119.052 117.909 1.143 RESID 107 (H): HA 3.902 3.902 4.374 -0.472 RESID 107 (H): CA 56.807 56.807 59.416 -2.610 RESID 107 (H): CB 27.198 27.198 30.140 -2.942 RESID 107 (H): H 7.946 7.946 7.326 0.620 RESID 108 (V): N 119.160 119.160 119.178 -0.018 RESID 108 (V): HA 3.442 3.442 3.803 -0.361 RESID 108 (V): CA 64.285 64.285 65.319 -1.034 RESID 108 (V): CB 28.908 28.908 31.565 -2.657 RESID 108 (V): H 7.736 7.736 8.819 -1.083 RESID 109 (M): N 115.333 115.333 119.210 -3.877 RESID 109 (M): HA 4.139 4.139 3.980 0.159 RESID 109 (M): CA 54.686 54.686 57.816 -3.130 RESID 109 (M): CB 29.706 29.706 31.514 -1.808 RESID 109 (M): H 8.074 8.074 8.232 -0.158 RESID 110 (T): N 116.714 116.714 114.179 2.535 RESID 110 (T): HA 3.935 3.935 4.048 -0.113 RESID 110 (T): CA 63.845 63.845 66.145 -2.300 RESID 110 (T): CB 66.072 66.072 68.288 -2.216 RESID 110 (T): H 8.515 8.515 7.788 0.727 RESID 111 (N): N 123.784 123.784 119.919 3.865 RESID 111 (N): HA 4.242 4.242 4.497 -0.255 RESID 111 (N): CA 53.093 53.093 55.986 -2.893 RESID 111 (N): CB 35.292 35.292 38.187 -2.895 RESID 111 (N): H 7.890 7.890 7.964 -0.074 RESID 112 (L): N 118.227 118.227 117.662 0.565 RESID 112 (L): HA 4.115 4.115 4.291 -0.176 RESID 112 (L): CA 52.653 52.653 55.193 -2.540 RESID 112 (L): CB 39.738 39.738 41.724 -1.986 RESID 112 (L): H 7.621 7.621 7.180 0.441 RESID 113 (G): N 106.787 106.787 104.632 2.155 RESID 113 (G): CA 42.536 42.536 44.895 -2.359 RESID 113 (G): H 7.701 7.701 7.469 0.232 RESID 114 (E): N 120.288 120.288 118.975 1.313 RESID 114 (E): HA 4.242 4.242 4.507 -0.265 RESID 114 (E): CA 52.067 52.067 53.775 -1.708 RESID 114 (E): CB 26.616 26.616 30.055 -3.439 RESID 114 (E): H 7.864 7.864 7.688 0.176 RESID 115 (K): N 124.987 124.987 126.001 -1.014 RESID 115 (K): HA 4.223 4.223 4.223 0.000 RESID 115 (K): CA 52.848 52.848 56.384 -3.536 RESID 115 (K): CB 30.957 30.957 31.130 -0.173 RESID 115 (K): H 8.491 8.491 8.448 0.043 RESID 116 (L): N 124.912 124.912 121.648 3.264 RESID 116 (L): HA 4.712 4.712 4.779 -0.067 RESID 116 (L): CA 51.089 51.089 52.788 -1.699 RESID 116 (L): CB 42.588 42.588 43.873 -1.285 RESID 116 (L): H 7.978 7.978 7.658 0.320 RESID 117 (T): N 114.220 114.220 112.593 1.627 RESID 117 (T): HA 4.302 4.302 4.461 -0.159 RESID 117 (T): CA 57.834 57.834 60.296 -2.462 RESID 117 (T): CB 68.580 68.580 70.600 -2.020 RESID 117 (T): H 9.093 9.093 7.900 1.193 RESID 118 (D): N 120.925 120.925 121.516 -0.591 RESID 118 (D): HA 4.058 4.058 4.297 -0.239 RESID 118 (D): CA 55.243 55.243 58.000 -2.757 RESID 118 (D): CB 37.002 37.002 40.787 -3.785 RESID 118 (D): H 8.764 8.764 8.725 0.039 RESID 119 (E): N 119.395 119.395 118.014 1.381 RESID 119 (E): HA 3.927 3.927 4.017 -0.090 RESID 119 (E): CA 57.149 57.149 59.176 -2.027 RESID 119 (E): CB 25.931 25.931 28.931 -3.000 RESID 119 (E): H 8.509 8.509 8.769 -0.260 RESID 120 (E): N 119.909 119.909 119.151 0.758 RESID 120 (E): HA 3.896 3.896 4.142 -0.246 RESID 120 (E): CA 56.319 56.319 58.475 -2.156 RESID 120 (E): CB 25.830 25.830 29.839 -4.009 RESID 120 (E): H 7.585 7.585 7.646 -0.061 RESID 121 (V): N 122.092 122.092 115.663 6.429 RESID 121 (V): HA 3.442 3.442 3.880 -0.438 RESID 121 (V): CA 64.090 64.090 65.230 -1.139 RESID 121 (V): CB 28.680 28.680 31.799 -3.119 RESID 121 (V): H 7.849 7.849 7.304 0.545 RESID 122 (D): N 120.167 120.167 121.267 -1.100 RESID 122 (D): HA 4.157 4.157 4.269 -0.112 RESID 122 (D): CA 54.901 54.901 58.260 -3.359 RESID 122 (D): CB 37.572 37.572 40.850 -3.278 RESID 122 (D): H 7.912 7.912 8.559 -0.647 RESID 123 (E): N 119.087 119.087 118.276 0.811 RESID 123 (E): HA 3.896 3.896 4.118 -0.222 RESID 123 (E): CA 56.612 56.612 58.882 -2.270 RESID 123 (E): CB 26.172 26.172 29.598 -3.426 RESID 123 (E): H 7.839 7.839 7.708 0.131 RESID 124 (M): N 118.897 118.897 117.764 1.133 RESID 124 (M): HA 3.867 3.867 4.253 -0.386 RESID 124 (M): CA 56.905 56.905 59.047 -2.142 RESID 124 (M): CB 29.250 29.250 33.211 -3.961 RESID 124 (M): H 7.433 7.433 7.408 0.025 RESID 125 (I): N 118.001 118.001 114.407 3.594 RESID 125 (I): HA 3.380 3.380 4.084 -0.704 RESID 125 (I): CA 60.131 60.131 63.280 -3.149 RESID 125 (I): CB 33.240 33.240 37.877 -4.637 RESID 125 (I): H 7.658 7.658 8.402 -0.744 RESID 126 (R): N 117.720 117.720 120.685 -2.965 RESID 126 (R): HA 3.883 3.883 3.991 -0.108 RESID 126 (R): CA 56.673 56.673 59.515 -2.842 RESID 126 (R): CB 29.478 29.478 30.204 -0.726 RESID 126 (R): H 7.974 7.974 8.203 -0.229 RESID 127 (E): N 117.050 117.050 115.908 1.142 RESID 127 (E): HA 3.967 3.967 4.205 -0.238 RESID 127 (E): CA 56.319 56.319 57.971 -1.652 RESID 127 (E): CB 26.286 26.286 29.685 -3.399 RESID 127 (E): H 7.635 7.635 7.731 -0.096 RESID 128 (A): N 116.966 116.966 118.497 -1.531 RESID 128 (A): HA 4.500 4.500 4.374 0.126 RESID 128 (A): CA 48.205 48.205 52.442 -4.237 RESID 128 (A): CB 20.105 20.105 20.263 -0.158 RESID 128 (A): H 7.155 7.155 7.272 -0.117 RESID 129 (D): N 118.033 118.033 119.497 -1.464 RESID 129 (D): HA 4.351 4.351 4.874 -0.523 RESID 129 (D): CA 51.822 51.822 53.089 -1.267 RESID 129 (D): CB 37.686 37.686 41.957 -4.271 RESID 129 (D): H 7.806 7.806 7.639 0.167 RESID 130 (I): N 127.927 127.927 121.872 6.055 RESID 130 (I): HA 3.797 3.797 4.144 -0.347 RESID 130 (I): CA 60.522 60.522 62.725 -2.203 RESID 130 (I): CB 36.090 36.090 38.108 -2.018 RESID 130 (I): H 8.115 8.115 8.490 -0.375 RESID 131 (D): N 116.634 116.634 119.550 -2.916 RESID 131 (D): HA 4.343 4.343 4.743 -0.400 RESID 131 (D): CA 51.187 51.187 53.479 -2.292 RESID 131 (D): CB 37.468 37.468 41.220 -3.752 RESID 131 (D): H 8.202 8.202 7.949 0.253 RESID 132 (G): N 108.586 108.586 109.010 -0.424 RESID 132 (G): CA 44.638 44.638 46.013 -1.375 RESID 132 (G): H 7.535 7.535 7.460 0.075 RESID 133 (D): N 120.377 120.377 120.300 0.077 RESID 133 (D): HA 4.351 4.351 4.571 -0.220 RESID 133 (D): CA 50.942 50.942 54.731 -3.789 RESID 133 (D): CB 37.458 37.458 41.233 -3.775 RESID 133 (D): H 8.215 8.215 8.863 -0.648 RESID 134 (G): N 112.226 112.226 107.018 5.208 RESID 134 (G): CA 43.122 43.122 45.327 -2.205 RESID 134 (G): H 9.971 9.971 8.508 1.463 RESID 135 (Q): N 115.229 115.229 117.222 -1.993 RESID 135 (Q): HA 4.131 4.131 4.863 -0.732 RESID 135 (Q): CA 50.454 50.454 54.739 -4.285 RESID 135 (Q): CB 30.614 30.614 33.989 -3.375 RESID 135 (Q): H 7.835 7.835 7.547 0.288 RESID 136 (V): N 125.238 125.238 122.157 3.081 RESID 136 (V): HA 5.096 5.096 4.445 0.651 RESID 136 (V): CA 58.713 58.713 60.512 -1.799 RESID 136 (V): CB 31.416 31.416 32.710 -1.294 RESID 136 (V): H 8.958 8.958 9.019 -0.061 RESID 137 (N): N 129.058 129.058 126.759 2.299 RESID 137 (N): HA 5.226 5.226 4.765 0.461 RESID 137 (N): CA 48.352 48.352 52.394 -4.042 RESID 137 (N): CB 35.640 35.640 39.077 -3.437 RESID 137 (N): H 9.435 9.435 8.590 0.845 RESID 138 (Y): N 118.627 118.627 119.433 -0.806 RESID 138 (Y): HA 3.192 3.192 4.607 -1.415 RESID 138 (Y): CA 59.669 59.669 62.407 -2.738 RESID 138 (Y): CB 37.572 37.572 39.070 -1.498 RESID 138 (Y): H 8.146 8.146 8.402 -0.256 RESID 139 (E): N 118.701 118.701 118.013 0.688 RESID 139 (E): HA 3.511 3.511 4.102 -0.591 RESID 139 (E): CA 57.540 57.540 59.221 -1.681 RESID 139 (E): CB 26.274 26.274 29.360 -3.086 RESID 139 (E): H 7.974 7.974 8.357 -0.383 RESID 140 (E): N 119.774 119.774 119.598 0.176 RESID 140 (E): HA 3.911 3.911 4.183 -0.272 RESID 140 (E): CA 56.025 56.025 59.066 -3.041 RESID 140 (E): CB 26.274 26.274 29.679 -3.405 RESID 140 (E): H 8.676 8.676 8.033 0.643 RESID 141 (F): N 124.074 124.074 120.391 3.683 RESID 141 (F): HA 3.647 3.647 4.178 -0.531 RESID 141 (F): CA 59.447 59.447 59.879 -0.432 RESID 141 (F): CB 37.686 37.686 38.873 -1.188 RESID 141 (F): H 8.507 8.507 7.467 1.040 RESID 142 (V): N 119.203 119.203 120.323 -1.120 RESID 142 (V): HA 2.958 2.958 3.263 -0.305 RESID 142 (V): CA 64.432 64.432 66.290 -1.859 RESID 142 (V): CB 28.908 28.908 31.703 -2.795 RESID 142 (V): H 8.639 8.639 7.587 1.052 RESID 143 (Q): N 120.173 120.173 118.246 1.927 RESID 143 (Q): HA 3.671 3.671 4.017 -0.346 RESID 143 (Q): CA 56.514 56.514 58.590 -2.076 RESID 143 (Q): CB 25.246 25.246 28.533 -3.287 RESID 143 (Q): H 7.818 7.818 7.600 0.218 RESID 144 (M): N 118.573 118.573 115.558 3.015 RESID 144 (M): HA 3.882 3.882 4.285 -0.403 RESID 144 (M): CA 55.683 55.683 57.000 -1.317 RESID 144 (M): CB 28.110 28.110 32.493 -4.383 RESID 144 (M): H 7.403 7.403 7.227 0.176 RESID 145 (M): N 114.053 114.053 117.933 -3.880 RESID 145 (M): HA 3.940 3.940 4.230 -0.290 RESID 145 (M): CA 53.630 53.630 58.260 -4.630 RESID 145 (M): CB 29.592 29.592 32.622 -3.030 RESID 145 (M): H 7.534 7.534 7.304 0.230 RESID 146 (T): N 109.275 109.275 115.205 -5.930 RESID 146 (T): HA 4.175 4.175 4.134 0.041 RESID 146 (T): CA 59.251 59.251 64.247 -4.996 RESID 146 (T): CB 67.896 67.896 69.124 -1.228 RESID 146 (T): H 7.554 7.554 7.510 0.044 RESID 147 (A): N 126.913 126.913 122.927 3.986 RESID 147 (A): HA 4.117 4.117 4.577 -0.460 RESID 147 (A): CA 50.307 50.307 50.950 -0.643 RESID 147 (A): CB 16.336 16.336 20.202 -3.866 RESID 147 (A): H 7.406 7.406 7.540 -0.134 N HA C CA CB H RESID 3 (Q): -0.704 -0.438 ----- -2.554 0.040 -0.226 RESID 4 (L): 0.533 -0.368 ----- -3.787 -2.882 -0.439 RESID 5 (T): 1.989 -0.481 ----- -5.521 -0.568 0.785 RESID 6 (E): -0.848 -0.339 ----- -2.388 -0.131 0.072 RESID 7 (E): 1.744 -0.193 ----- -1.385 -3.093 0.213 RESID 8 (Q): 3.177 -0.296 ----- -2.683 -3.371 0.106 RESID 9 (I): 8.568 -0.943 ----- 3.244 -3.340 0.806 RESID 10 (A): -3.643 -0.277 ----- -1.808 -3.749 0.066 RESID 11 (E): 0.659 -0.410 ----- -0.766 -3.068 -0.660 RESID 12 (F): -0.259 0.487 ----- -4.154 -4.449 0.866 RESID 13 (K): 4.642 -0.290 ----- -0.167 -2.309 1.218 RESID 14 (E): 3.024 -0.484 ----- -1.253 -3.422 -0.604 RESID 15 (A): -0.542 -0.339 ----- -1.517 -3.080 0.494 RESID 16 (F): -0.458 -0.870 ----- -1.825 -2.180 0.887 RESID 17 (S): -1.991 -0.247 ----- -1.977 -2.450 -0.039 RESID 18 (L): 0.212 -0.039 ----- -2.482 -2.622 -0.120 RESID 19 (F): -1.348 -0.632 ----- -2.152 -6.107 -0.750 RESID 20 (D): -3.970 -0.070 ----- -5.389 -2.406 -0.048 RESID 21 (K): 1.473 -0.328 ----- -1.966 -2.622 -0.529 RESID 22 (D): -4.418 -0.217 ----- -5.354 -4.838 0.306 RESID 23 (G): 1.478 ----- ----- -1.448 ----- -0.994 RESID 24 (D): 0.497 -0.307 ----- -3.022 -3.289 -0.079 RESID 25 (G): 6.430 ----- ----- -2.580 ----- 2.152 RESID 26 (T): 3.764 -0.686 ----- -2.990 -2.104 0.481 RESID 27 (I): 8.215 -0.707 ----- -1.178 -3.850 1.768 RESID 28 (T): 0.424 0.231 ----- -6.111 -0.026 -0.463 RESID 29 (T): -3.976 -0.498 ----- -0.915 -3.056 0.438 RESID 30 (K): 2.518 -0.219 ----- -1.818 -2.312 -0.664 RESID 31 (E): 3.815 -0.343 ----- -1.438 -4.001 0.337 RESID 32 (L): 0.643 -0.324 ----- -1.227 -1.514 0.821 RESID 33 (G): -1.951 ----- ----- -0.379 ----- 0.732 RESID 34 (T): 1.689 -0.459 ----- 1.971 -1.795 0.517 RESID 35 (V): 0.831 ----- ----- ----- ----- -0.473 RESID 36 (M): 1.817 -0.299 ----- -1.201 -2.967 0.899 RESID 37 (R): -0.545 0.528 ----- -1.320 -3.667 -0.058 RESID 38 (S): 7.315 0.109 ----- -0.811 5.721 -1.052 RESID 39 (L): -4.512 -0.318 ----- -3.789 -2.576 -0.049 RESID 40 (G): -1.990 ----- ----- -2.861 ----- -0.937 RESID 41 (Q): -0.305 -0.226 ----- -3.440 -0.318 -0.243 RESID 42 (N): -1.173 -0.035 ----- -2.083 -3.046 0.214 RESID 43 (P): ----- 0.101 ----- ----- ----- ----- RESID 44 (T): -4.510 -0.272 ----- -3.422 -0.375 0.757 RESID 45 (E): -6.894 -0.118 ----- -2.292 -3.191 0.043 RESID 46 (A): 1.187 -0.204 ----- -1.639 -3.220 -0.275 RESID 47 (E): -0.221 -0.231 ----- -2.511 -3.483 0.178 RESID 48 (L): 4.210 -0.204 ----- -2.619 0.288 0.339 RESID 49 (Q): -1.794 -0.148 ----- -3.307 -0.814 -0.277 RESID 50 (D): -0.413 -0.308 ----- -2.054 -3.164 0.208 RESID 51 (M): 1.702 -0.577 ----- 0.213 -4.130 0.006 RESID 52 (I): -4.254 -0.219 ----- -3.975 -3.227 -1.351 RESID 53 (N): -0.193 -0.340 ----- -3.273 -3.264 0.629 RESID 54 (E): 0.406 -0.373 ----- -2.082 -4.068 -0.742 RESID 55 (V): -3.274 0.142 ----- -4.238 -1.875 -0.701 RESID 56 (D): 0.502 -0.243 ----- -0.974 -1.524 -0.970 RESID 57 (A): 7.972 -0.062 ----- -3.126 -2.127 0.556 RESID 58 (D): -3.144 -0.225 ----- -3.319 -4.735 -0.335 RESID 59 (G): -1.356 ----- ----- -1.720 ----- -0.399 RESID 60 (N): -3.454 -0.252 ----- -3.293 -2.738 -0.699 RESID 61 (G): 5.995 ----- ----- -3.280 ----- 1.899 RESID 62 (T): -4.544 0.120 ----- -3.952 ----- 0.211 RESID 63 (I): 1.968 0.602 ----- -2.214 -4.348 0.679 RESID 64 (D): 1.794 -0.053 ----- -3.117 -5.918 -0.006 RESID 65 (F): -8.554 -0.438 ----- -2.812 -4.194 -0.089 RESID 67 (E): 1.532 -0.462 ----- -0.515 -2.867 -0.072 RESID 68 (F): 1.712 -0.347 ----- -2.909 -1.535 0.818 RESID 69 (L): 1.903 -0.920 ----- -1.824 -3.185 0.279 RESID 70 (T): 3.405 -0.428 ----- -1.753 -3.115 0.010 RESID 71 (M): 2.786 -0.462 ----- -1.966 -2.380 0.425 RESID 72 (M): -2.409 -0.526 ----- -3.897 -3.874 0.355 RESID 73 (A): -0.720 -0.196 ----- -2.449 -2.656 0.488 RESID 74 (R): -1.938 -0.248 ----- -2.473 -2.260 -0.571 RESID 75 (K): 0.278 -0.380 ----- -2.964 -6.122 -0.381 RESID 76 (M): -1.659 -0.141 ----- -1.117 -1.946 0.112 RESID 77 (K): -1.919 -0.250 ----- -1.857 -1.631 0.147 RESID 78 (D): -3.599 -0.154 ----- -2.914 ----- -0.409 RESID 79 (T): -1.252 -0.243 ----- -3.354 -1.448 -0.567 RESID 80 (D): -3.997 -0.487 ----- -2.342 -5.947 0.069 RESID 81 (S): 1.689 -0.165 ----- -3.393 -2.792 -0.278 RESID 82 (E): -0.238 -0.216 ----- -2.773 0.535 -0.555 RESID 83 (E): 1.906 -0.258 ----- -2.956 -0.059 -0.911 RESID 84 (E): -0.347 -0.399 ----- -2.031 -3.449 0.310 RESID 85 (I): -0.446 -0.457 ----- -0.943 -4.099 -0.080 RESID 86 (R): 2.822 -0.199 ----- -2.022 -3.510 -0.167 RESID 87 (E): 0.886 -0.323 ----- -0.973 -3.590 0.172 RESID 88 (A): 1.393 -0.733 ----- -0.361 -5.206 0.392 RESID 89 (F): -2.227 -1.312 ----- -2.576 -3.010 0.168 RESID 90 (R): -1.829 -0.839 ----- -2.038 -2.213 -0.089 RESID 91 (V): 0.546 -0.663 ----- -1.224 -3.614 -0.087 RESID 92 (F): -6.414 -0.333 ----- -1.062 -1.458 -0.628 RESID 93 (D): -1.963 -0.159 ----- -4.451 -5.959 -0.502 RESID 94 (K): 1.611 -0.330 ----- -3.275 -1.263 -1.124 RESID 95 (D): -3.156 -0.160 ----- -4.453 -4.936 0.348 RESID 96 (G): 0.172 ----- ----- -0.668 ----- -0.681 RESID 97 (N): 0.300 -0.429 ----- -2.554 -3.669 -0.010 RESID 98 (G): 5.192 ----- ----- -3.339 ----- 2.186 RESID 99 (Y): -2.224 -0.018 ----- -2.816 -2.140 -0.038 RESID 100 (I): 5.418 0.142 ----- -1.992 -3.524 1.141 RESID 101 (S): 1.667 0.273 ----- -5.919 -0.266 -0.018 RESID 102 (A): -4.414 -0.454 ----- -1.989 -3.964 0.371 RESID 103 (A): 0.337 -0.551 ----- -0.672 -2.221 -0.148 RESID 104 (E): -0.339 -0.333 ----- -2.773 -3.253 0.177 RESID 105 (L): 2.591 -0.038 ----- -2.214 -1.468 0.248 RESID 106 (R): -0.095 -0.099 ----- -1.613 0.780 0.386 RESID 107 (H): 1.143 -0.472 ----- -2.610 -2.942 0.620 RESID 108 (V): -0.018 -0.361 ----- -1.034 -2.657 -1.083 RESID 109 (M): -3.877 0.159 ----- -3.130 -1.808 -0.158 RESID 110 (T): 2.535 -0.113 ----- -2.300 -2.216 0.727 RESID 111 (N): 3.865 -0.255 ----- -2.893 -2.895 -0.074 RESID 112 (L): 0.565 -0.176 ----- -2.540 -1.986 0.441 RESID 113 (G): 2.155 ----- ----- -2.359 ----- 0.232 RESID 114 (E): 1.313 -0.265 ----- -1.708 -3.439 0.176 RESID 115 (K): -1.014 0.000 ----- -3.536 -0.173 0.043 RESID 116 (L): 3.264 -0.067 ----- -1.699 -1.285 0.320 RESID 117 (T): 1.627 -0.159 ----- -2.462 -2.020 1.193 RESID 118 (D): -0.591 -0.239 ----- -2.757 -3.785 0.039 RESID 119 (E): 1.381 -0.090 ----- -2.027 -3.000 -0.260 RESID 120 (E): 0.758 -0.246 ----- -2.156 -4.009 -0.061 RESID 121 (V): 6.429 -0.438 ----- -1.139 -3.119 0.545 RESID 122 (D): -1.100 -0.112 ----- -3.359 -3.278 -0.647 RESID 123 (E): 0.811 -0.222 ----- -2.270 -3.426 0.131 RESID 124 (M): 1.133 -0.386 ----- -2.142 -3.961 0.025 RESID 125 (I): 3.594 -0.704 ----- -3.149 -4.637 -0.744 RESID 126 (R): -2.965 -0.108 ----- -2.842 -0.726 -0.229 RESID 127 (E): 1.142 -0.238 ----- -1.652 -3.399 -0.096 RESID 128 (A): -1.531 0.126 ----- -4.237 -0.158 -0.117 RESID 129 (D): -1.464 -0.523 ----- -1.267 -4.271 0.167 RESID 130 (I): 6.055 -0.347 ----- -2.203 -2.018 -0.375 RESID 131 (D): -2.916 -0.400 ----- -2.292 -3.752 0.253 RESID 132 (G): -0.424 ----- ----- -1.375 ----- 0.075 RESID 133 (D): 0.077 -0.220 ----- -3.789 -3.775 -0.648 RESID 134 (G): 5.208 ----- ----- -2.205 ----- 1.463 RESID 135 (Q): -1.993 -0.732 ----- -4.285 -3.375 0.288 RESID 136 (V): 3.081 0.651 ----- -1.799 -1.294 -0.061 RESID 137 (N): 2.299 0.461 ----- -4.042 -3.437 0.845 RESID 138 (Y): -0.806 -1.415 ----- -2.738 -1.498 -0.256 RESID 139 (E): 0.688 -0.591 ----- -1.681 -3.086 -0.383 RESID 140 (E): 0.176 -0.272 ----- -3.041 -3.405 0.643 RESID 141 (F): 3.683 -0.531 ----- -0.432 -1.188 1.040 RESID 142 (V): -1.120 -0.305 ----- -1.859 -2.795 1.052 RESID 143 (Q): 1.927 -0.346 ----- -2.076 -3.287 0.218 RESID 144 (M): 3.015 -0.403 ----- -1.317 -4.383 0.176 RESID 145 (M): -3.880 -0.290 ----- -4.630 -3.030 0.230 RESID 146 (T): -5.930 0.041 ----- -4.996 -1.228 0.044 RESID 147 (A): 3.986 -0.460 ----- -0.643 -3.866 -0.134 DATA CS_STAT_INFO N RMS: 3.061 ppm Count: 144 Average Difference: -0.313 +/- 3.055 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 155 Average Difference: 0.223 +/- 0.339 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: 2.713 ppm Count: 143 Average Difference: 2.365 +/- 1.334 ppm DATA CS_STAT_INFO CB RMS: 3.145 ppm Count: 129 Average Difference: 2.709 +/- 1.604 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 144 Average Difference: -0.086 +/- 0.621 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.378 120.378 120.410 -0.032 RESID 2 (D): HA 4.585 4.585 4.446 0.139 RESID 2 (D): CA 51.960 51.960 54.743 -2.784 RESID 2 (D): H 8.506 8.506 8.376 0.130 RESID 3 (Q): N 119.707 119.707 120.176 -0.469 RESID 3 (Q): HA 4.212 4.212 4.607 -0.395 RESID 3 (Q): CA 52.735 52.735 55.402 -2.667 RESID 3 (Q): CB 31.074 31.074 31.205 -0.131 RESID 3 (Q): H 8.208 8.208 8.368 -0.160 RESID 4 (L): N 123.069 123.069 122.586 0.483 RESID 4 (L): HA 4.140 4.140 4.579 -0.439 RESID 4 (L): CA 51.658 51.658 55.132 -3.474 RESID 4 (L): CB 39.624 39.624 42.484 -2.860 RESID 4 (L): H 8.181 8.181 8.559 -0.378 RESID 5 (T): N 112.909 112.909 111.739 1.170 RESID 5 (T): HA 4.322 4.322 4.718 -0.396 RESID 5 (T): CA 57.687 57.687 63.451 -5.764 RESID 5 (T): CB 68.580 68.580 69.049 -0.469 RESID 5 (T): H 8.607 8.607 7.915 0.692 RESID 6 (E): N 120.224 120.224 122.135 -1.911 RESID 6 (E): HA 3.825 3.825 4.234 -0.409 RESID 6 (E): CA 57.247 57.247 59.418 -2.171 RESID 6 (E): CB 29.136 29.136 29.103 0.033 RESID 6 (E): H 8.877 8.877 8.713 0.164 RESID 7 (E): N 119.350 119.350 117.690 1.660 RESID 7 (E): HA 3.917 3.917 4.210 -0.293 RESID 7 (E): CA 57.198 57.198 58.188 -0.990 RESID 7 (E): CB 26.274 26.274 29.231 -2.957 RESID 7 (E): H 8.524 8.524 8.602 -0.078 RESID 8 (Q): N 119.917 119.917 116.929 2.988 RESID 8 (Q): HA 3.903 3.903 4.195 -0.292 RESID 8 (Q): CA 55.976 55.976 57.928 -1.952 RESID 8 (Q): CB 26.400 26.400 29.269 -2.869 RESID 8 (Q): H 7.603 7.603 7.486 0.117 RESID 9 (I): N 119.503 119.503 116.970 2.533 RESID 9 (I): HA 3.639 3.639 4.217 -0.578 RESID 9 (I): CA 63.796 63.796 61.656 2.140 RESID 9 (I): CB 35.178 35.178 39.167 -3.989 RESID 9 (I): H 8.260 8.260 7.435 0.825 RESID 10 (A): N 121.044 121.044 123.352 -2.308 RESID 10 (A): HA 3.961 3.961 4.278 -0.317 RESID 10 (A): CA 52.702 52.702 54.708 -2.006 RESID 10 (A): CB 15.114 15.114 18.362 -3.248 RESID 10 (A): H 7.840 7.840 8.271 -0.431 RESID 11 (E): N 119.113 119.113 118.723 0.390 RESID 11 (E): HA 3.908 3.908 4.343 -0.435 RESID 11 (E): CA 56.563 56.563 57.958 -1.395 RESID 11 (E): CB 26.400 26.400 29.661 -3.261 RESID 11 (E): H 7.635 7.635 8.018 -0.383 RESID 12 (F): N 119.574 119.574 120.361 -0.787 RESID 12 (F): HA 4.786 4.786 4.370 0.416 RESID 12 (F): CA 56.954 56.954 61.766 -4.812 RESID 12 (F): CB 35.064 35.064 39.679 -4.615 RESID 12 (F): H 8.441 8.441 7.707 0.734 RESID 13 (K): N 123.454 123.454 119.598 3.856 RESID 13 (K): HA 3.903 3.903 4.379 -0.476 RESID 13 (K): CA 57.296 57.296 58.510 -1.214 RESID 13 (K): CB 29.592 29.592 32.109 -2.517 RESID 13 (K): H 9.103 9.103 7.988 1.115 RESID 14 (E): N 119.525 119.525 117.859 1.666 RESID 14 (E): HA 3.911 3.911 4.366 -0.455 RESID 14 (E): CA 56.465 56.465 58.141 -1.676 RESID 14 (E): CB 26.502 26.502 30.021 -3.519 RESID 14 (E): H 7.667 7.667 8.038 -0.371 RESID 15 (A): N 121.983 121.983 122.581 -0.598 RESID 15 (A): HA 3.961 3.961 4.170 -0.209 RESID 15 (A): CA 52.751 52.751 54.752 -2.001 RESID 15 (A): CB 15.228 15.228 18.957 -3.729 RESID 15 (A): H 7.816 7.816 7.908 -0.092 RESID 16 (F): N 118.874 118.874 118.867 0.007 RESID 16 (F): HA 3.095 3.095 4.096 -1.002 RESID 16 (F): CA 59.544 59.544 61.169 -1.625 RESID 16 (F): CB 36.774 36.774 39.280 -2.506 RESID 16 (F): H 8.764 8.764 8.659 0.105 RESID 17 (S): N 111.578 111.578 113.380 -1.802 RESID 17 (S): HA 3.979 3.979 4.264 -0.285 RESID 17 (S): CA 58.567 58.567 60.204 -1.637 RESID 17 (S): CB 60.600 60.600 62.811 -2.211 RESID 17 (S): H 7.825 7.825 8.680 -0.855 RESID 18 (L): N 121.167 121.167 120.482 0.685 RESID 18 (L): HA 3.947 3.947 3.961 -0.014 RESID 18 (L): CA 54.608 54.608 57.151 -2.542 RESID 18 (L): CB 39.638 39.638 42.006 -2.368 RESID 18 (L): H 7.240 7.240 7.227 0.013 RESID 19 (F): N 114.405 114.405 114.372 0.033 RESID 19 (F): HA 3.911 3.911 4.239 -0.328 RESID 19 (F): CA 57.247 57.247 59.514 -2.267 RESID 19 (F): CB 33.810 33.810 39.749 -5.939 RESID 19 (F): H 7.090 7.090 7.244 -0.154 RESID 20 (D): N 115.823 115.823 119.699 -3.876 RESID 20 (D): HA 4.476 4.476 4.414 0.062 RESID 20 (D): CA 49.476 49.476 53.948 -4.472 RESID 20 (D): CB 36.782 36.782 39.228 -2.446 RESID 20 (D): H 7.662 7.662 7.855 -0.193 RESID 21 (K): N 124.906 124.906 121.997 2.909 RESID 21 (K): HA 3.786 3.786 4.144 -0.358 RESID 21 (K): CA 56.025 56.025 57.815 -1.790 RESID 21 (K): CB 29.700 29.700 32.426 -2.726 RESID 21 (K): H 7.539 7.539 7.986 -0.447 RESID 22 (D): N 113.550 113.550 118.221 -4.671 RESID 22 (D): HA 4.431 4.431 4.654 -0.223 RESID 22 (D): CA 49.965 49.965 55.451 -5.486 RESID 22 (D): CB 36.774 36.774 41.613 -4.839 RESID 22 (D): H 7.965 7.965 7.652 0.313 RESID 23 (G): N 109.354 109.354 107.508 1.846 RESID 23 (G): CA 44.442 44.442 46.318 -1.876 RESID 23 (G): H 7.606 7.606 8.386 -0.780 RESID 24 (D): N 120.643 120.643 121.431 -0.788 RESID 24 (D): HA 4.355 4.355 4.733 -0.378 RESID 24 (D): CA 51.040 51.040 54.000 -2.960 RESID 24 (D): CB 37.686 37.686 40.961 -3.275 RESID 24 (D): H 8.266 8.266 8.234 0.032 RESID 25 (G): N 113.205 113.205 107.995 5.210 RESID 25 (G): CA 42.683 42.683 45.244 -2.561 RESID 25 (G): H 10.545 10.545 8.116 2.429 RESID 26 (T): N 112.852 112.852 110.532 2.320 RESID 26 (T): HA 5.170 5.170 5.656 -0.486 RESID 26 (T): CA 56.954 56.954 59.690 -2.736 RESID 26 (T): CB 69.948 69.948 72.038 -2.090 RESID 26 (T): H 8.020 8.020 7.595 0.425 RESID 27 (I): N 127.005 127.005 117.350 9.655 RESID 27 (I): HA 3.827 3.827 4.516 -0.689 RESID 27 (I): CA 57.931 57.931 58.287 -0.356 RESID 27 (I): CB 37.230 37.230 39.428 -2.198 RESID 27 (I): H 9.689 9.689 7.787 1.902 RESID 28 (T): N 116.439 116.439 115.988 0.451 RESID 28 (T): HA 4.642 4.642 4.681 -0.039 RESID 28 (T): CA 56.612 56.612 61.359 -4.747 RESID 28 (T): CB 69.606 69.606 70.192 -0.586 RESID 28 (T): H 8.275 8.275 8.411 -0.136 RESID 29 (T): N 113.287 113.287 119.998 -6.711 RESID 29 (T): HA 3.635 3.635 4.095 -0.460 RESID 29 (T): CA 63.845 63.845 63.364 0.481 RESID 29 (T): CB 65.616 65.616 68.748 -3.132 RESID 29 (T): H 9.054 9.054 8.830 0.224 RESID 30 (K): N 121.230 121.230 118.713 2.517 RESID 30 (K): HA 3.903 3.903 4.208 -0.305 RESID 30 (K): CA 56.465 56.465 58.987 -2.522 RESID 30 (K): CB 29.700 29.700 32.350 -2.650 RESID 30 (K): H 7.578 7.578 8.121 -0.543 RESID 31 (E): N 122.002 122.002 118.371 3.631 RESID 31 (E): HA 3.863 3.863 4.254 -0.391 RESID 31 (E): CA 57.149 57.149 57.939 -0.790 RESID 31 (E): CB 26.058 26.058 28.661 -2.603 RESID 31 (E): H 7.712 7.712 8.329 -0.617 RESID 32 (L): N 119.130 119.130 119.847 -0.717 RESID 32 (L): HA 3.925 3.925 4.230 -0.305 RESID 32 (L): CA 55.529 55.529 57.334 -1.805 RESID 32 (L): CB 39.981 39.981 41.279 -1.298 RESID 32 (L): H 8.509 8.509 7.698 0.811 RESID 33 (G): N 103.747 103.747 104.668 -0.921 RESID 33 (G): CA 45.664 45.664 46.010 -0.346 RESID 33 (G): H 8.388 8.388 7.758 0.630 RESID 34 (T): N 117.487 117.487 117.251 0.236 RESID 34 (T): HA 3.795 3.795 4.836 -1.041 RESID 34 (T): CA 64.285 64.285 64.715 -0.429 RESID 34 (T): CB 66.186 66.186 69.004 -2.818 RESID 34 (T): H 7.935 7.935 7.822 0.113 RESID 35 (V): N 120.287 120.287 118.510 1.777 RESID 35 (V): H 7.089 7.089 7.288 -0.199 RESID 36 (M): N 117.816 117.816 118.483 -0.667 RESID 36 (M): HA 3.911 3.911 4.260 -0.349 RESID 36 (M): CA 57.101 57.101 58.154 -1.054 RESID 36 (M): CB 29.929 29.929 32.402 -2.473 RESID 36 (M): H 8.318 8.318 7.716 0.602 RESID 37 (R): N 117.706 117.706 118.701 -0.995 RESID 37 (R): HA 4.698 4.698 4.254 0.444 RESID 37 (R): CA 56.172 56.172 58.101 -1.929 RESID 37 (R): CB 27.084 27.084 29.815 -2.731 RESID 37 (R): H 8.233 8.233 7.831 0.402 RESID 38 (S): N 118.974 118.974 114.536 4.438 RESID 38 (S): HA 4.187 4.187 4.424 -0.237 RESID 38 (S): CA 59.251 59.251 60.362 -1.111 RESID 38 (S): CB 67.782 67.782 63.642 4.140 RESID 38 (S): H 7.874 7.874 7.950 -0.076 RESID 39 (L): N 118.835 118.835 121.674 -2.839 RESID 39 (L): HA 4.139 4.139 4.424 -0.285 RESID 39 (L): CA 51.333 51.333 55.523 -4.189 RESID 39 (L): CB 39.638 39.638 42.553 -2.916 RESID 39 (L): H 7.248 7.248 7.535 -0.287 RESID 40 (G): N 104.990 104.990 106.167 -1.177 RESID 40 (G): CA 42.878 42.878 45.591 -2.713 RESID 40 (G): H 7.471 7.471 7.966 -0.495 RESID 41 (Q): N 118.032 118.032 118.660 -0.628 RESID 41 (Q): HA 4.370 4.370 4.565 -0.195 RESID 41 (Q): CA 51.187 51.187 54.129 -2.942 RESID 41 (Q): CB 30.618 30.618 31.102 -0.484 RESID 41 (Q): H 7.860 7.860 7.900 -0.040 RESID 42 (N): N 115.671 115.671 116.852 -1.181 RESID 42 (N): HA 5.094 5.094 5.014 0.080 RESID 42 (N): CA 48.694 48.694 50.639 -1.946 RESID 42 (N): CB 36.554 36.554 39.614 -3.060 RESID 42 (N): H 8.561 8.561 8.390 0.171 RESID 43 (P): HA 4.711 4.711 4.583 0.128 RESID 44 (T): N 113.509 113.509 116.275 -2.766 RESID 44 (T): HA 4.321 4.321 4.391 -0.070 RESID 44 (T): CA 57.638 57.638 60.688 -3.050 RESID 44 (T): CB 68.466 68.466 68.847 -0.381 RESID 44 (T): H 8.882 8.882 8.521 0.361 RESID 45 (E): N 120.506 120.506 123.288 -2.782 RESID 45 (E): HA 3.880 3.880 3.882 -0.002 RESID 45 (E): CA 57.101 57.101 59.910 -2.809 RESID 45 (E): CB 26.274 26.274 29.575 -3.300 RESID 45 (E): H 8.662 8.662 8.559 0.103 RESID 46 (A): N 120.586 120.586 120.812 -0.226 RESID 46 (A): HA 3.925 3.925 4.146 -0.221 RESID 46 (A): CA 52.311 52.311 54.666 -2.355 RESID 46 (A): CB 15.080 15.080 18.397 -3.317 RESID 46 (A): H 8.139 8.139 8.400 -0.261 RESID 47 (E): N 118.171 118.171 118.305 -0.134 RESID 47 (E): HA 3.876 3.876 4.361 -0.485 RESID 47 (E): CA 56.270 56.270 57.843 -1.573 RESID 47 (E): CB 26.286 26.286 29.253 -2.967 RESID 47 (E): H 7.597 7.597 8.451 -0.854 RESID 48 (L): N 120.228 120.228 119.715 0.513 RESID 48 (L): HA 3.927 3.927 4.133 -0.206 RESID 48 (L): CA 55.048 55.048 57.043 -1.995 RESID 48 (L): CB 39.981 39.981 42.160 -2.179 RESID 48 (L): H 7.848 7.848 8.234 -0.386 RESID 49 (Q): N 117.910 117.910 118.420 -0.510 RESID 49 (Q): HA 3.901 3.901 4.010 -0.109 RESID 49 (Q): CA 55.732 55.732 59.035 -3.303 RESID 49 (Q): CB 27.882 27.882 28.384 -0.501 RESID 49 (Q): H 8.037 8.037 7.642 0.395 RESID 50 (D): N 119.284 119.284 118.426 0.858 RESID 50 (D): HA 4.157 4.157 4.474 -0.317 RESID 50 (D): CA 54.706 54.706 56.508 -1.802 RESID 50 (D): CB 37.572 37.572 40.808 -3.236 RESID 50 (D): H 8.010 8.010 8.192 -0.182 RESID 51 (M): N 119.245 119.245 118.580 0.665 RESID 51 (M): HA 3.923 3.923 4.475 -0.552 RESID 51 (M): CA 56.563 56.563 56.534 0.029 RESID 51 (M): CB 29.478 29.478 34.172 -4.694 RESID 51 (M): H 7.614 7.614 7.761 -0.147 RESID 52 (I): N 117.584 117.584 120.601 -3.017 RESID 52 (I): HA 3.328 3.328 3.794 -0.466 RESID 52 (I): CA 61.890 61.890 64.681 -2.791 RESID 52 (I): CB 34.494 34.494 36.913 -2.419 RESID 52 (I): H 7.514 7.514 8.732 -1.218 RESID 53 (N): N 117.126 117.126 118.010 -0.884 RESID 53 (N): HA 4.222 4.222 4.612 -0.390 RESID 53 (N): CA 53.093 53.093 56.441 -3.348 RESID 53 (N): CB 35.292 35.292 38.537 -3.245 RESID 53 (N): H 8.418 8.418 7.899 0.519 RESID 54 (E): N 116.380 116.380 116.768 -0.388 RESID 54 (E): HA 3.903 3.903 4.240 -0.337 RESID 54 (E): CA 56.123 56.123 58.242 -2.119 RESID 54 (E): CB 26.400 26.400 29.748 -3.348 RESID 54 (E): H 7.466 7.466 8.390 -0.924 RESID 55 (V): N 108.622 108.622 114.790 -6.168 RESID 55 (V): HA 4.314 4.314 4.193 0.121 RESID 55 (V): CA 58.176 58.176 63.269 -5.093 RESID 55 (V): CB 30.162 30.162 32.243 -2.081 RESID 55 (V): H 7.044 7.044 7.475 -0.431 RESID 56 (D): N 121.430 121.430 121.331 0.099 RESID 56 (D): HA 4.390 4.390 4.650 -0.260 RESID 56 (D): CA 50.991 50.991 52.449 -1.458 RESID 56 (D): CB 36.896 36.896 38.150 -1.254 RESID 56 (D): H 7.561 7.561 8.493 -0.932 RESID 57 (A): N 131.840 131.840 123.930 7.910 RESID 57 (A): HA 4.053 4.053 4.117 -0.064 RESID 57 (A): CA 51.480 51.480 54.676 -3.196 RESID 57 (A): CB 16.793 16.793 19.067 -2.274 RESID 57 (A): H 8.357 8.357 8.257 0.100 RESID 58 (D): N 113.565 113.565 116.829 -3.264 RESID 58 (D): HA 4.490 4.490 4.734 -0.244 RESID 58 (D): CA 49.916 49.916 52.832 -2.916 RESID 58 (D): CB 36.774 36.774 41.242 -4.468 RESID 58 (D): H 7.985 7.985 8.276 -0.291 RESID 59 (G): N 108.187 108.187 109.024 -0.837 RESID 59 (G): CA 44.491 44.491 46.249 -1.758 RESID 59 (G): H 7.424 7.424 7.869 -0.445 RESID 60 (N): N 118.065 118.065 119.978 -1.913 RESID 60 (N): HA 4.446 4.446 4.700 -0.254 RESID 60 (N): CA 49.769 49.769 53.285 -3.516 RESID 60 (N): CB 36.554 36.554 38.459 -1.905 RESID 60 (N): H 7.919 7.919 8.310 -0.391 RESID 61 (G): N 113.247 113.247 108.298 4.949 RESID 61 (G): CA 42.878 42.878 46.819 -3.942 RESID 61 (G): H 10.485 10.485 8.594 1.891 RESID 62 (T): N 108.699 108.699 114.597 -5.898 RESID 62 (T): HA 4.580 4.580 4.491 0.089 RESID 62 (T): CA 56.661 56.661 61.273 -4.612 RESID 62 (T): H 7.511 7.511 8.134 -0.623 RESID 63 (I): N 122.834 122.834 120.298 2.536 RESID 63 (I): HA 5.054 5.054 4.315 0.739 RESID 63 (I): CA 57.101 57.101 59.688 -2.587 RESID 63 (I): CB 37.344 37.344 41.597 -4.253 RESID 63 (I): H 8.741 8.741 8.138 0.603 RESID 64 (D): N 127.818 127.818 119.918 7.900 RESID 64 (D): HA 5.238 5.238 5.344 -0.106 RESID 64 (D): CA 49.378 49.378 51.912 -2.534 RESID 64 (D): CB 36.782 36.782 43.604 -6.822 RESID 64 (D): H 8.702 8.702 8.380 0.322 RESID 65 (F): N 118.653 118.653 118.817 -0.164 RESID 65 (F): HA 3.861 3.861 4.423 -0.562 RESID 65 (F): CA 60.717 60.717 63.254 -2.537 RESID 65 (F): CB 33.126 33.126 37.377 -4.251 RESID 65 (F): H 8.847 8.847 8.812 0.035 RESID 67 (E): N 117.631 117.631 117.239 0.392 RESID 67 (E): HA 3.903 3.903 4.166 -0.263 RESID 67 (E): CA 56.337 56.337 58.678 -2.341 RESID 67 (E): CB 26.045 26.045 28.896 -2.851 RESID 67 (E): H 7.940 7.940 8.904 -0.964 RESID 68 (F): N 123.289 123.289 120.579 2.710 RESID 68 (F): HA 3.840 3.840 4.280 -0.440 RESID 68 (F): CA 58.727 58.727 60.813 -2.086 RESID 68 (F): CB 37.572 37.572 39.301 -1.729 RESID 68 (F): H 8.757 8.757 7.584 1.173 RESID 69 (L): N 118.867 118.867 117.213 1.654 RESID 69 (L): HA 3.245 3.245 3.942 -0.697 RESID 69 (L): CA 55.158 55.158 56.564 -1.406 RESID 69 (L): CB 38.256 38.256 41.539 -3.284 RESID 69 (L): H 8.403 8.403 8.246 0.157 RESID 70 (T): N 116.302 116.302 112.438 3.864 RESID 70 (T): HA 3.624 3.624 4.049 -0.425 RESID 70 (T): CA 63.843 63.843 64.918 -1.075 RESID 70 (T): CB 65.502 65.502 68.761 -3.259 RESID 70 (T): H 7.540 7.540 7.672 -0.132 RESID 71 (M): N 121.710 121.710 120.726 0.984 RESID 71 (M): HA 3.903 3.903 4.279 -0.376 RESID 71 (M): CA 56.303 56.303 57.447 -1.144 RESID 71 (M): CB 29.706 29.706 32.037 -2.331 RESID 71 (M): H 7.723 7.723 7.564 0.159 RESID 72 (M): N 116.535 116.535 117.702 -1.167 RESID 72 (M): HA 3.773 3.773 4.251 -0.478 RESID 72 (M): CA 53.307 53.307 56.590 -3.283 RESID 72 (M): CB 28.787 28.787 31.875 -3.088 RESID 72 (M): H 7.982 7.982 7.701 0.281 RESID 73 (A): N 121.584 121.584 123.263 -1.679 RESID 73 (A): HA 3.880 3.880 4.005 -0.125 RESID 73 (A): CA 52.095 52.095 55.203 -3.108 RESID 73 (A): CB 15.342 15.342 17.941 -2.599 RESID 73 (A): H 8.074 8.074 7.501 0.573 RESID 74 (R): N 115.784 115.784 117.486 -1.702 RESID 74 (R): HA 3.903 3.903 4.093 -0.190 RESID 74 (R): CA 55.731 55.731 58.304 -2.573 RESID 74 (R): CB 27.987 27.987 30.108 -2.121 RESID 74 (R): H 7.358 7.358 7.673 -0.315 RESID 75 (K): N 117.245 117.245 117.733 -0.488 RESID 75 (K): HA 3.949 3.949 4.235 -0.286 RESID 75 (K): CA 53.947 53.947 58.017 -4.070 RESID 75 (K): CB 26.400 26.400 32.589 -6.189 RESID 75 (K): H 7.640 7.640 7.806 -0.166 RESID 76 (M): N 117.971 117.971 120.052 -2.081 RESID 76 (M): HA 4.242 4.242 4.388 -0.146 RESID 76 (M): CA 53.947 53.947 55.268 -1.321 RESID 76 (M): CB 29.478 29.478 31.556 -2.078 RESID 76 (M): H 7.794 7.794 7.803 -0.009 RESID 77 (K): N 119.902 119.902 122.440 -2.538 RESID 77 (K): HA 4.152 4.152 4.353 -0.201 RESID 77 (K): CA 54.283 54.283 55.851 -1.568 RESID 77 (K): CB 29.478 29.478 30.579 -1.101 RESID 77 (K): H 7.622 7.622 7.648 -0.026 RESID 78 (D): N 119.146 119.146 121.912 -2.766 RESID 78 (D): HA 4.243 4.243 4.356 -0.113 RESID 78 (D): CA 52.061 52.061 54.730 -2.670 RESID 78 (D): H 7.991 7.991 8.293 -0.302 RESID 79 (T): N 112.750 112.750 112.396 0.354 RESID 79 (T): HA 4.170 4.170 4.390 -0.220 RESID 79 (T): CA 59.030 59.030 62.002 -2.972 RESID 79 (T): CB 67.668 67.668 69.867 -2.199 RESID 79 (T): H 7.587 7.587 8.036 -0.449 RESID 80 (D): N 122.888 122.888 123.061 -0.173 RESID 80 (D): HA 4.371 4.371 4.790 -0.419 RESID 80 (D): CA 50.850 50.850 54.138 -3.288 RESID 80 (D): CB 37.353 37.353 42.450 -5.097 RESID 80 (D): H 8.354 8.354 8.548 -0.194 RESID 81 (S): N 117.571 117.571 116.178 1.393 RESID 81 (S): HA 4.115 4.115 4.252 -0.137 RESID 81 (S): CA 57.717 57.717 61.855 -4.138 RESID 81 (S): CB 60.884 60.884 63.592 -2.708 RESID 81 (S): H 8.232 8.232 8.673 -0.441 RESID 82 (E): N 121.860 121.860 121.302 0.558 RESID 82 (E): HA 3.883 3.883 4.116 -0.233 RESID 82 (E): CA 56.707 56.707 59.429 -2.722 RESID 82 (E): CB 29.592 29.592 29.302 0.290 RESID 82 (E): H 8.364 8.364 8.815 -0.451 RESID 83 (E): N 119.398 119.398 117.440 1.958 RESID 83 (E): HA 3.883 3.883 4.110 -0.227 RESID 83 (E): CA 56.606 56.606 59.440 -2.834 RESID 83 (E): CB 29.364 29.364 29.422 -0.058 RESID 83 (E): H 8.032 8.032 8.875 -0.843 RESID 84 (E): N 118.279 118.279 119.081 -0.802 RESID 84 (E): HA 3.871 3.871 4.191 -0.320 RESID 84 (E): CA 56.606 56.606 58.571 -1.965 RESID 84 (E): CB 25.817 25.817 29.260 -3.443 RESID 84 (E): H 8.153 8.153 7.819 0.334 RESID 85 (I): N 120.970 120.970 120.722 0.248 RESID 85 (I): HA 3.612 3.612 3.966 -0.354 RESID 85 (I): CA 63.439 63.439 64.023 -0.584 RESID 85 (I): CB 34.608 34.608 38.449 -3.841 RESID 85 (I): H 7.927 7.927 8.087 -0.160 RESID 86 (R): N 121.766 121.766 118.180 3.586 RESID 86 (R): HA 4.008 4.008 4.229 -0.221 RESID 86 (R): CA 57.515 57.515 58.205 -0.690 RESID 86 (R): CB 26.856 26.856 29.889 -3.033 RESID 86 (R): H 8.233 8.233 8.248 -0.015 RESID 87 (E): N 118.369 118.369 117.218 1.151 RESID 87 (E): HA 3.902 3.902 4.273 -0.371 RESID 87 (E): CA 56.606 56.606 57.522 -0.916 RESID 87 (E): CB 25.817 25.817 29.259 -3.442 RESID 87 (E): H 8.156 8.156 7.698 0.458 RESID 88 (A): N 120.337 120.337 119.376 0.961 RESID 88 (A): HA 3.949 3.949 4.594 -0.645 RESID 88 (A): CA 52.263 52.263 52.605 -0.342 RESID 88 (A): CB 15.080 15.080 20.099 -5.019 RESID 88 (A): H 7.877 7.877 7.431 0.446 RESID 89 (F): N 118.191 118.191 120.696 -2.505 RESID 89 (F): HA 3.115 3.115 4.277 -1.162 RESID 89 (F): CA 59.703 59.703 61.748 -2.045 RESID 89 (F): CB 36.774 36.774 39.742 -2.968 RESID 89 (F): H 8.459 8.459 7.761 0.698 RESID 90 (R): N 115.953 115.953 117.178 -1.225 RESID 90 (R): HA 3.905 3.905 4.742 -0.837 RESID 90 (R): CA 56.168 56.168 58.643 -2.475 RESID 90 (R): CB 27.654 27.654 30.029 -2.375 RESID 90 (R): H 7.764 7.764 7.923 -0.159 RESID 91 (V): N 118.202 118.202 116.761 1.441 RESID 91 (V): HA 3.285 3.285 3.896 -0.611 RESID 91 (V): CA 63.357 63.357 64.662 -1.305 RESID 91 (V): CB 28.444 28.444 31.797 -3.353 RESID 91 (V): H 7.229 7.229 7.685 -0.456 RESID 92 (F): N 112.447 112.447 119.143 -6.696 RESID 92 (F): HA 3.945 3.945 4.378 -0.433 RESID 92 (F): CA 58.029 58.029 58.791 -0.762 RESID 92 (F): CB 38.838 38.838 40.356 -1.518 RESID 92 (F): H 6.699 6.699 7.556 -0.857 RESID 93 (D): N 116.461 116.461 118.473 -2.012 RESID 93 (D): HA 4.476 4.476 4.422 0.054 RESID 93 (D): CA 49.525 49.525 54.360 -4.835 RESID 93 (D): CB 35.183 35.183 40.751 -5.568 RESID 93 (D): H 7.881 7.881 8.421 -0.540 RESID 94 (K): N 125.494 125.494 123.645 1.849 RESID 94 (K): HA 3.668 3.668 4.031 -0.363 RESID 94 (K): CA 55.976 55.976 58.654 -2.678 RESID 94 (K): CB 31.414 31.414 32.337 -0.923 RESID 94 (K): H 7.596 7.596 8.511 -0.915 RESID 95 (D): N 114.015 114.015 116.401 -2.386 RESID 95 (D): HA 4.415 4.415 4.741 -0.326 RESID 95 (D): CA 50.307 50.307 54.736 -4.429 RESID 95 (D): CB 36.774 36.774 42.748 -5.974 RESID 95 (D): H 8.097 8.097 8.046 0.051 RESID 96 (G): N 109.147 109.147 109.006 0.141 RESID 96 (G): CA 44.344 44.344 45.298 -0.954 RESID 96 (G): H 7.677 7.677 8.503 -0.826 RESID 97 (N): N 119.575 119.575 118.771 0.804 RESID 97 (N): HA 4.500 4.500 4.854 -0.354 RESID 97 (N): CA 49.916 49.916 52.541 -2.625 RESID 97 (N): CB 35.183 35.183 39.045 -3.862 RESID 97 (N): H 8.252 8.252 8.201 0.051 RESID 98 (G): N 112.465 112.465 107.013 5.452 RESID 98 (G): CA 42.292 42.292 45.790 -3.498 RESID 98 (G): H 10.462 10.462 8.490 1.972 RESID 99 (Y): N 116.256 116.256 118.468 -2.212 RESID 99 (Y): HA 4.882 4.882 4.928 -0.046 RESID 99 (Y): CA 53.582 53.582 56.723 -3.141 RESID 99 (Y): CB 39.981 39.981 41.704 -1.723 RESID 99 (Y): H 7.557 7.557 7.711 -0.154 RESID 100 (I): N 126.957 126.957 122.024 4.933 RESID 100 (I): HA 4.457 4.457 4.341 0.116 RESID 100 (I): CA 58.616 58.616 60.362 -1.746 RESID 100 (I): CB 36.432 36.432 40.490 -4.058 RESID 100 (I): H 9.972 9.972 7.898 2.074 RESID 101 (S): N 123.739 123.739 122.142 1.597 RESID 101 (S): HA 4.711 4.711 4.417 0.294 RESID 101 (S): CA 52.897 52.897 58.589 -5.692 RESID 101 (S): CB 64.134 64.134 64.325 -0.191 RESID 101 (S): H 8.844 8.844 8.565 0.279 RESID 102 (A): N 123.028 123.028 127.365 -4.337 RESID 102 (A): HA 3.711 3.711 4.223 -0.512 RESID 102 (A): CA 53.093 53.093 54.896 -1.803 RESID 102 (A): CB 15.114 15.114 19.061 -3.947 RESID 102 (A): H 9.178 9.178 8.641 0.537 RESID 103 (A): N 118.443 118.443 119.306 -0.863 RESID 103 (A): HA 3.861 3.861 4.285 -0.424 RESID 103 (A): CA 52.409 52.409 52.816 -0.406 RESID 103 (A): CB 15.456 15.456 17.551 -2.095 RESID 103 (A): H 8.132 8.132 8.332 -0.200 RESID 104 (E): N 120.139 120.139 120.509 -0.370 RESID 104 (E): HA 3.839 3.839 4.090 -0.251 RESID 104 (E): CA 56.563 56.563 59.419 -2.856 RESID 104 (E): CB 26.400 26.400 29.407 -3.007 RESID 104 (E): H 7.786 7.786 7.551 0.235 RESID 105 (L): N 121.545 121.545 119.684 1.861 RESID 105 (L): HA 3.902 3.902 3.875 0.027 RESID 105 (L): CA 55.732 55.732 57.273 -1.541 RESID 105 (L): CB 40.209 40.209 41.559 -1.350 RESID 105 (L): H 8.240 8.240 7.960 0.280 RESID 106 (R): N 118.625 118.625 119.026 -0.401 RESID 106 (R): HA 3.839 3.839 3.936 -0.097 RESID 106 (R): CA 57.345 57.345 58.898 -1.553 RESID 106 (R): CB 30.390 30.390 29.644 0.746 RESID 106 (R): H 8.761 8.761 8.289 0.472 RESID 107 (H): N 119.052 119.052 118.008 1.044 RESID 107 (H): HA 3.902 3.902 4.440 -0.538 RESID 107 (H): CA 56.807 56.807 59.468 -2.661 RESID 107 (H): CB 27.198 27.198 30.394 -3.196 RESID 107 (H): H 7.946 7.946 7.307 0.639 RESID 108 (V): N 119.160 119.160 119.252 -0.092 RESID 108 (V): HA 3.442 3.442 3.819 -0.377 RESID 108 (V): CA 64.285 64.285 65.344 -1.059 RESID 108 (V): CB 28.908 28.908 31.290 -2.382 RESID 108 (V): H 7.736 7.736 8.699 -0.963 RESID 109 (M): N 115.333 115.333 119.605 -4.272 RESID 109 (M): HA 4.139 4.139 3.988 0.151 RESID 109 (M): CA 54.686 54.686 59.154 -4.468 RESID 109 (M): CB 29.706 29.706 31.779 -2.073 RESID 109 (M): H 8.074 8.074 8.245 -0.171 RESID 110 (T): N 116.714 116.714 114.684 2.030 RESID 110 (T): HA 3.935 3.935 4.135 -0.200 RESID 110 (T): CA 63.845 63.845 65.911 -2.066 RESID 110 (T): CB 66.072 66.072 68.427 -2.355 RESID 110 (T): H 8.515 8.515 7.744 0.771 RESID 111 (N): N 123.784 123.784 119.232 4.552 RESID 111 (N): HA 4.242 4.242 4.543 -0.301 RESID 111 (N): CA 53.093 53.093 55.189 -2.096 RESID 111 (N): CB 35.292 35.292 38.493 -3.201 RESID 111 (N): H 7.890 7.890 7.811 0.079 RESID 112 (L): N 118.227 118.227 117.317 0.910 RESID 112 (L): HA 4.115 4.115 4.236 -0.121 RESID 112 (L): CA 52.653 52.653 54.556 -1.903 RESID 112 (L): CB 39.738 39.738 41.096 -1.359 RESID 112 (L): H 7.621 7.621 7.328 0.293 RESID 113 (G): N 106.787 106.787 105.009 1.778 RESID 113 (G): CA 42.536 42.536 44.834 -2.298 RESID 113 (G): H 7.701 7.701 7.446 0.255 RESID 114 (E): N 120.288 120.288 119.560 0.728 RESID 114 (E): HA 4.242 4.242 4.547 -0.305 RESID 114 (E): CA 52.067 52.067 54.290 -2.223 RESID 114 (E): CB 26.616 26.616 30.860 -4.244 RESID 114 (E): H 7.864 7.864 7.696 0.168 RESID 115 (K): N 124.987 124.987 126.748 -1.761 RESID 115 (K): HA 4.223 4.223 4.510 -0.287 RESID 115 (K): CA 52.848 52.848 55.576 -2.728 RESID 115 (K): CB 30.957 30.957 31.643 -0.686 RESID 115 (K): H 8.491 8.491 8.467 0.024 RESID 116 (L): N 124.912 124.912 124.497 0.415 RESID 116 (L): HA 4.712 4.712 4.606 0.106 RESID 116 (L): CA 51.089 51.089 53.553 -2.464 RESID 116 (L): CB 42.588 42.588 44.513 -1.925 RESID 116 (L): H 7.978 7.978 7.880 0.098 RESID 117 (T): N 114.220 114.220 115.019 -0.799 RESID 117 (T): HA 4.302 4.302 4.383 -0.081 RESID 117 (T): CA 57.834 57.834 60.305 -2.471 RESID 117 (T): CB 68.580 68.580 70.625 -2.045 RESID 117 (T): H 9.093 9.093 8.322 0.771 RESID 118 (D): N 120.925 120.925 121.016 -0.091 RESID 118 (D): HA 4.058 4.058 4.281 -0.223 RESID 118 (D): CA 55.243 55.243 58.172 -2.929 RESID 118 (D): CB 37.002 37.002 40.947 -3.945 RESID 118 (D): H 8.764 8.764 8.644 0.120 RESID 119 (E): N 119.395 119.395 118.402 0.993 RESID 119 (E): HA 3.927 3.927 4.045 -0.118 RESID 119 (E): CA 57.149 57.149 59.100 -1.951 RESID 119 (E): CB 25.931 25.931 28.936 -3.005 RESID 119 (E): H 8.509 8.509 8.654 -0.145 RESID 120 (E): N 119.909 119.909 119.510 0.399 RESID 120 (E): HA 3.896 3.896 4.353 -0.457 RESID 120 (E): CA 56.319 56.319 58.149 -1.830 RESID 120 (E): CB 25.830 25.830 29.941 -4.111 RESID 120 (E): H 7.585 7.585 7.835 -0.250 RESID 121 (V): N 122.092 122.092 119.651 2.441 RESID 121 (V): HA 3.442 3.442 3.828 -0.386 RESID 121 (V): CA 64.090 64.090 65.619 -1.529 RESID 121 (V): CB 28.680 28.680 31.729 -3.049 RESID 121 (V): H 7.849 7.849 7.456 0.393 RESID 122 (D): N 120.167 120.167 120.700 -0.533 RESID 122 (D): HA 4.157 4.157 4.336 -0.179 RESID 122 (D): CA 54.901 54.901 58.010 -3.109 RESID 122 (D): CB 37.572 37.572 40.811 -3.239 RESID 122 (D): H 7.912 7.912 8.451 -0.539 RESID 123 (E): N 119.087 119.087 118.630 0.457 RESID 123 (E): HA 3.896 3.896 4.041 -0.145 RESID 123 (E): CA 56.612 56.612 59.291 -2.679 RESID 123 (E): CB 26.172 26.172 29.424 -3.252 RESID 123 (E): H 7.839 7.839 7.721 0.118 RESID 124 (M): N 118.897 118.897 117.042 1.855 RESID 124 (M): HA 3.867 3.867 4.288 -0.421 RESID 124 (M): CA 56.905 56.905 57.850 -0.945 RESID 124 (M): CB 29.250 29.250 32.379 -3.129 RESID 124 (M): H 7.433 7.433 7.389 0.043 RESID 125 (I): N 118.001 118.001 116.574 1.427 RESID 125 (I): HA 3.380 3.380 3.961 -0.581 RESID 125 (I): CA 60.131 60.131 63.866 -3.735 RESID 125 (I): CB 33.240 33.240 37.598 -4.358 RESID 125 (I): H 7.658 7.658 7.462 0.196 RESID 126 (R): N 117.720 117.720 120.107 -2.387 RESID 126 (R): HA 3.883 3.883 4.055 -0.172 RESID 126 (R): CA 56.673 56.673 59.288 -2.615 RESID 126 (R): CB 29.478 29.478 30.185 -0.707 RESID 126 (R): H 7.974 7.974 8.469 -0.495 RESID 127 (E): N 117.050 117.050 117.859 -0.809 RESID 127 (E): HA 3.967 3.967 4.190 -0.223 RESID 127 (E): CA 56.319 56.319 58.661 -2.342 RESID 127 (E): CB 26.286 26.286 29.706 -3.420 RESID 127 (E): H 7.635 7.635 7.733 -0.098 RESID 128 (A): N 116.966 116.966 119.846 -2.880 RESID 128 (A): HA 4.500 4.500 4.247 0.253 RESID 128 (A): CA 48.205 48.205 53.029 -4.824 RESID 128 (A): CB 20.105 20.105 19.190 0.915 RESID 128 (A): H 7.155 7.155 7.666 -0.511 RESID 129 (D): N 118.033 118.033 118.715 -0.682 RESID 129 (D): HA 4.351 4.351 4.872 -0.521 RESID 129 (D): CA 51.822 51.822 53.176 -1.354 RESID 129 (D): CB 37.686 37.686 42.112 -4.426 RESID 129 (D): H 7.806 7.806 7.492 0.314 RESID 130 (I): N 127.927 127.927 121.868 6.059 RESID 130 (I): HA 3.797 3.797 4.128 -0.331 RESID 130 (I): CA 60.522 60.522 62.792 -2.270 RESID 130 (I): CB 36.090 36.090 38.041 -1.951 RESID 130 (I): H 8.115 8.115 8.542 -0.427 RESID 131 (D): N 116.634 116.634 119.422 -2.788 RESID 131 (D): HA 4.343 4.343 4.742 -0.399 RESID 131 (D): CA 51.187 51.187 53.495 -2.308 RESID 131 (D): CB 37.468 37.468 41.245 -3.777 RESID 131 (D): H 8.202 8.202 7.952 0.250 RESID 132 (G): N 108.586 108.586 108.935 -0.349 RESID 132 (G): CA 44.638 44.638 46.024 -1.386 RESID 132 (G): H 7.535 7.535 7.465 0.070 RESID 133 (D): N 120.377 120.377 120.228 0.149 RESID 133 (D): HA 4.351 4.351 4.597 -0.246 RESID 133 (D): CA 50.942 50.942 54.692 -3.750 RESID 133 (D): CB 37.458 37.458 41.291 -3.833 RESID 133 (D): H 8.215 8.215 8.805 -0.590 RESID 134 (G): N 112.226 112.226 107.242 4.984 RESID 134 (G): CA 43.122 43.122 45.321 -2.199 RESID 134 (G): H 9.971 9.971 8.582 1.389 RESID 135 (Q): N 115.229 115.229 117.190 -1.961 RESID 135 (Q): HA 4.131 4.131 4.893 -0.762 RESID 135 (Q): CA 50.454 50.454 54.751 -4.297 RESID 135 (Q): CB 30.614 30.614 34.032 -3.418 RESID 135 (Q): H 7.835 7.835 7.424 0.411 RESID 136 (V): N 125.238 125.238 121.372 3.866 RESID 136 (V): HA 5.096 5.096 4.309 0.787 RESID 136 (V): CA 58.713 58.713 60.666 -1.952 RESID 136 (V): CB 31.416 31.416 33.023 -1.607 RESID 136 (V): H 8.958 8.958 8.915 0.043 RESID 137 (N): N 129.058 129.058 125.542 3.516 RESID 137 (N): HA 5.226 5.226 5.036 0.190 RESID 137 (N): CA 48.352 48.352 52.993 -4.641 RESID 137 (N): CB 35.640 35.640 39.819 -4.179 RESID 137 (N): H 9.435 9.435 8.525 0.910 RESID 138 (Y): N 118.627 118.627 119.900 -1.273 RESID 138 (Y): HA 3.192 3.192 4.620 -1.428 RESID 138 (Y): CA 59.669 59.669 61.067 -1.398 RESID 138 (Y): CB 37.572 37.572 37.902 -0.330 RESID 138 (Y): H 8.146 8.146 8.173 -0.027 RESID 139 (E): N 118.701 118.701 119.115 -0.414 RESID 139 (E): HA 3.511 3.511 3.991 -0.480 RESID 139 (E): CA 57.540 57.540 58.913 -1.373 RESID 139 (E): CB 26.274 26.274 28.851 -2.577 RESID 139 (E): H 7.974 7.974 8.037 -0.063 RESID 140 (E): N 119.774 119.774 119.760 0.014 RESID 140 (E): HA 3.911 3.911 4.117 -0.206 RESID 140 (E): CA 56.025 56.025 58.958 -2.933 RESID 140 (E): CB 26.274 26.274 29.369 -3.095 RESID 140 (E): H 8.676 8.676 7.630 1.046 RESID 141 (F): N 124.074 124.074 120.362 3.712 RESID 141 (F): HA 3.647 3.647 4.045 -0.398 RESID 141 (F): CA 59.447 59.447 61.159 -1.712 RESID 141 (F): CB 37.686 37.686 38.974 -1.288 RESID 141 (F): H 8.507 8.507 7.548 0.959 RESID 142 (V): N 119.203 119.203 115.059 4.144 RESID 142 (V): HA 2.958 2.958 3.216 -0.258 RESID 142 (V): CA 64.432 64.432 65.366 -0.934 RESID 142 (V): CB 28.908 28.908 31.282 -2.374 RESID 142 (V): H 8.639 8.639 7.295 1.344 RESID 143 (Q): N 120.173 120.173 120.254 -0.081 RESID 143 (Q): HA 3.671 3.671 3.986 -0.315 RESID 143 (Q): CA 56.514 56.514 58.730 -2.216 RESID 143 (Q): CB 25.246 25.246 28.642 -3.396 RESID 143 (Q): H 7.818 7.818 7.528 0.290 RESID 144 (M): N 118.573 118.573 114.928 3.645 RESID 144 (M): HA 3.882 3.882 4.316 -0.434 RESID 144 (M): CA 55.683 55.683 56.556 -0.873 RESID 144 (M): CB 28.110 28.110 32.389 -4.279 RESID 144 (M): H 7.403 7.403 8.049 -0.646 RESID 145 (M): N 114.053 114.053 118.329 -4.276 RESID 145 (M): HA 3.940 3.940 4.270 -0.330 RESID 145 (M): CA 53.630 53.630 56.815 -3.185 RESID 145 (M): CB 29.592 29.592 32.056 -2.464 RESID 145 (M): H 7.534 7.534 7.396 0.138 RESID 146 (T): N 109.275 109.275 114.661 -5.386 RESID 146 (T): HA 4.175 4.175 4.118 0.057 RESID 146 (T): CA 59.251 59.251 64.422 -5.171 RESID 146 (T): CB 67.896 67.896 69.130 -1.234 RESID 146 (T): H 7.554 7.554 7.892 -0.338 RESID 147 (A): N 126.913 126.913 122.800 4.113 RESID 147 (A): HA 4.117 4.117 4.560 -0.443 RESID 147 (A): CA 50.307 50.307 51.130 -0.823 RESID 147 (A): CB 16.336 16.336 20.279 -3.943 RESID 147 (A): H 7.406 7.406 7.479 -0.073 N HA C CA CB H RESID 3 (Q): -0.469 -0.395 ----- -2.667 -0.131 -0.160 RESID 4 (L): 0.483 -0.439 ----- -3.474 -2.860 -0.378 RESID 5 (T): 1.170 -0.396 ----- -5.764 -0.469 0.692 RESID 6 (E): -1.911 -0.409 ----- -2.171 0.033 0.164 RESID 7 (E): 1.660 -0.293 ----- -0.990 -2.957 -0.078 RESID 8 (Q): 2.988 -0.292 ----- -1.952 -2.869 0.117 RESID 9 (I): 2.533 -0.578 ----- 2.140 -3.989 0.825 RESID 10 (A): -2.308 -0.317 ----- -2.006 -3.248 -0.431 RESID 11 (E): 0.390 -0.435 ----- -1.395 -3.261 -0.383 RESID 12 (F): -0.787 0.416 ----- -4.812 -4.615 0.734 RESID 13 (K): 3.856 -0.476 ----- -1.214 -2.517 1.115 RESID 14 (E): 1.666 -0.455 ----- -1.676 -3.519 -0.371 RESID 15 (A): -0.598 -0.209 ----- -2.001 -3.729 -0.092 RESID 16 (F): 0.007 -1.002 ----- -1.625 -2.506 0.105 RESID 17 (S): -1.802 -0.285 ----- -1.637 -2.211 -0.855 RESID 18 (L): 0.685 -0.014 ----- -2.542 -2.368 0.013 RESID 19 (F): 0.033 -0.328 ----- -2.267 -5.939 -0.154 RESID 20 (D): -3.876 0.062 ----- -4.472 -2.446 -0.193 RESID 21 (K): 2.909 -0.358 ----- -1.790 -2.726 -0.447 RESID 22 (D): -4.671 -0.223 ----- -5.486 -4.839 0.313 RESID 23 (G): 1.846 ----- ----- -1.876 ----- -0.780 RESID 24 (D): -0.788 -0.378 ----- -2.960 -3.275 0.032 RESID 25 (G): 5.210 ----- ----- -2.561 ----- 2.429 RESID 26 (T): 2.320 -0.486 ----- -2.736 -2.090 0.425 RESID 27 (I): 9.655 -0.689 ----- -0.356 -2.198 1.902 RESID 28 (T): 0.451 -0.039 ----- -4.747 -0.586 -0.136 RESID 29 (T): -6.711 -0.460 ----- 0.481 -3.132 0.224 RESID 30 (K): 2.517 -0.305 ----- -2.522 -2.650 -0.543 RESID 31 (E): 3.631 -0.391 ----- -0.790 -2.603 -0.617 RESID 32 (L): -0.717 -0.305 ----- -1.805 -1.298 0.811 RESID 33 (G): -0.921 ----- ----- -0.346 ----- 0.630 RESID 34 (T): 0.236 -1.041 ----- -0.429 -2.818 0.113 RESID 35 (V): 1.777 ----- ----- ----- ----- -0.199 RESID 36 (M): -0.667 -0.349 ----- -1.054 -2.473 0.602 RESID 37 (R): -0.995 0.444 ----- -1.929 -2.731 0.402 RESID 38 (S): 4.438 -0.237 ----- -1.111 4.140 -0.076 RESID 39 (L): -2.839 -0.285 ----- -4.189 -2.916 -0.287 RESID 40 (G): -1.177 ----- ----- -2.713 ----- -0.495 RESID 41 (Q): -0.628 -0.195 ----- -2.942 -0.484 -0.040 RESID 42 (N): -1.181 0.080 ----- -1.946 -3.060 0.171 RESID 43 (P): ----- 0.128 ----- ----- ----- ----- RESID 44 (T): -2.766 -0.070 ----- -3.050 -0.381 0.361 RESID 45 (E): -2.782 -0.002 ----- -2.809 -3.300 0.103 RESID 46 (A): -0.226 -0.221 ----- -2.355 -3.317 -0.261 RESID 47 (E): -0.134 -0.485 ----- -1.573 -2.967 -0.854 RESID 48 (L): 0.513 -0.206 ----- -1.995 -2.179 -0.386 RESID 49 (Q): -0.510 -0.109 ----- -3.303 -0.501 0.395 RESID 50 (D): 0.858 -0.317 ----- -1.802 -3.236 -0.182 RESID 51 (M): 0.665 -0.552 ----- 0.029 -4.694 -0.147 RESID 52 (I): -3.017 -0.466 ----- -2.791 -2.419 -1.218 RESID 53 (N): -0.884 -0.390 ----- -3.348 -3.245 0.519 RESID 54 (E): -0.388 -0.337 ----- -2.119 -3.348 -0.924 RESID 55 (V): -6.168 0.121 ----- -5.093 -2.081 -0.431 RESID 56 (D): 0.099 -0.260 ----- -1.458 -1.254 -0.932 RESID 57 (A): 7.910 -0.064 ----- -3.196 -2.274 0.100 RESID 58 (D): -3.264 -0.244 ----- -2.916 -4.468 -0.291 RESID 59 (G): -0.837 ----- ----- -1.758 ----- -0.445 RESID 60 (N): -1.913 -0.254 ----- -3.516 -1.905 -0.391 RESID 61 (G): 4.949 ----- ----- -3.942 ----- 1.891 RESID 62 (T): -5.898 0.089 ----- -4.612 ----- -0.623 RESID 63 (I): 2.536 0.739 ----- -2.587 -4.253 0.603 RESID 64 (D): 7.900 -0.106 ----- -2.534 -6.822 0.322 RESID 65 (F): -0.164 -0.562 ----- -2.537 -4.251 0.035 RESID 67 (E): 0.392 -0.263 ----- -2.341 -2.851 -0.964 RESID 68 (F): 2.710 -0.440 ----- -2.086 -1.729 1.173 RESID 69 (L): 1.654 -0.697 ----- -1.406 -3.284 0.157 RESID 70 (T): 3.864 -0.425 ----- -1.075 -3.259 -0.132 RESID 71 (M): 0.984 -0.376 ----- -1.144 -2.331 0.159 RESID 72 (M): -1.167 -0.478 ----- -3.283 -3.088 0.281 RESID 73 (A): -1.679 -0.125 ----- -3.108 -2.599 0.573 RESID 74 (R): -1.702 -0.190 ----- -2.573 -2.121 -0.315 RESID 75 (K): -0.488 -0.286 ----- -4.070 -6.189 -0.166 RESID 76 (M): -2.081 -0.146 ----- -1.321 -2.078 -0.009 RESID 77 (K): -2.538 -0.201 ----- -1.568 -1.101 -0.026 RESID 78 (D): -2.766 -0.113 ----- -2.670 ----- -0.302 RESID 79 (T): 0.354 -0.220 ----- -2.972 -2.199 -0.449 RESID 80 (D): -0.173 -0.419 ----- -3.288 -5.097 -0.194 RESID 81 (S): 1.393 -0.137 ----- -4.138 -2.708 -0.441 RESID 82 (E): 0.558 -0.233 ----- -2.722 0.290 -0.451 RESID 83 (E): 1.958 -0.227 ----- -2.834 -0.058 -0.843 RESID 84 (E): -0.802 -0.320 ----- -1.965 -3.443 0.334 RESID 85 (I): 0.248 -0.354 ----- -0.584 -3.841 -0.160 RESID 86 (R): 3.586 -0.221 ----- -0.690 -3.033 -0.015 RESID 87 (E): 1.151 -0.371 ----- -0.916 -3.442 0.458 RESID 88 (A): 0.961 -0.645 ----- -0.342 -5.019 0.446 RESID 89 (F): -2.505 -1.162 ----- -2.045 -2.968 0.698 RESID 90 (R): -1.225 -0.837 ----- -2.475 -2.375 -0.159 RESID 91 (V): 1.441 -0.611 ----- -1.305 -3.353 -0.456 RESID 92 (F): -6.696 -0.433 ----- -0.762 -1.518 -0.857 RESID 93 (D): -2.012 0.054 ----- -4.835 -5.568 -0.540 RESID 94 (K): 1.849 -0.363 ----- -2.678 -0.923 -0.915 RESID 95 (D): -2.386 -0.326 ----- -4.429 -5.974 0.051 RESID 96 (G): 0.141 ----- ----- -0.954 ----- -0.826 RESID 97 (N): 0.804 -0.354 ----- -2.625 -3.862 0.051 RESID 98 (G): 5.452 ----- ----- -3.498 ----- 1.972 RESID 99 (Y): -2.212 -0.046 ----- -3.141 -1.723 -0.154 RESID 100 (I): 4.933 0.116 ----- -1.746 -4.058 2.074 RESID 101 (S): 1.597 0.294 ----- -5.692 -0.191 0.279 RESID 102 (A): -4.337 -0.512 ----- -1.803 -3.947 0.537 RESID 103 (A): -0.863 -0.424 ----- -0.406 -2.095 -0.200 RESID 104 (E): -0.370 -0.251 ----- -2.856 -3.007 0.235 RESID 105 (L): 1.861 0.027 ----- -1.541 -1.350 0.280 RESID 106 (R): -0.401 -0.097 ----- -1.553 0.746 0.472 RESID 107 (H): 1.044 -0.538 ----- -2.661 -3.196 0.639 RESID 108 (V): -0.092 -0.377 ----- -1.059 -2.382 -0.963 RESID 109 (M): -4.272 0.151 ----- -4.468 -2.073 -0.171 RESID 110 (T): 2.030 -0.200 ----- -2.066 -2.355 0.771 RESID 111 (N): 4.552 -0.301 ----- -2.096 -3.201 0.079 RESID 112 (L): 0.910 -0.121 ----- -1.903 -1.359 0.293 RESID 113 (G): 1.778 ----- ----- -2.298 ----- 0.255 RESID 114 (E): 0.728 -0.305 ----- -2.223 -4.244 0.168 RESID 115 (K): -1.761 -0.287 ----- -2.728 -0.686 0.024 RESID 116 (L): 0.415 0.106 ----- -2.464 -1.925 0.098 RESID 117 (T): -0.799 -0.081 ----- -2.471 -2.045 0.771 RESID 118 (D): -0.091 -0.223 ----- -2.929 -3.945 0.120 RESID 119 (E): 0.993 -0.118 ----- -1.951 -3.005 -0.145 RESID 120 (E): 0.399 -0.457 ----- -1.830 -4.111 -0.250 RESID 121 (V): 2.441 -0.386 ----- -1.529 -3.049 0.393 RESID 122 (D): -0.533 -0.179 ----- -3.109 -3.239 -0.539 RESID 123 (E): 0.457 -0.145 ----- -2.679 -3.252 0.118 RESID 124 (M): 1.855 -0.421 ----- -0.945 -3.129 0.043 RESID 125 (I): 1.427 -0.581 ----- -3.735 -4.358 0.196 RESID 126 (R): -2.387 -0.172 ----- -2.615 -0.707 -0.495 RESID 127 (E): -0.809 -0.223 ----- -2.342 -3.420 -0.098 RESID 128 (A): -2.880 0.253 ----- -4.824 0.915 -0.511 RESID 129 (D): -0.682 -0.521 ----- -1.354 -4.426 0.314 RESID 130 (I): 6.059 -0.331 ----- -2.270 -1.951 -0.427 RESID 131 (D): -2.788 -0.399 ----- -2.308 -3.777 0.250 RESID 132 (G): -0.349 ----- ----- -1.386 ----- 0.070 RESID 133 (D): 0.149 -0.246 ----- -3.750 -3.833 -0.590 RESID 134 (G): 4.984 ----- ----- -2.199 ----- 1.389 RESID 135 (Q): -1.961 -0.762 ----- -4.297 -3.418 0.411 RESID 136 (V): 3.866 0.787 ----- -1.952 -1.607 0.043 RESID 137 (N): 3.516 0.190 ----- -4.641 -4.179 0.910 RESID 138 (Y): -1.273 -1.428 ----- -1.398 -0.330 -0.027 RESID 139 (E): -0.414 -0.480 ----- -1.373 -2.577 -0.063 RESID 140 (E): 0.014 -0.206 ----- -2.933 -3.095 1.046 RESID 141 (F): 3.712 -0.398 ----- -1.712 -1.288 0.959 RESID 142 (V): 4.144 -0.258 ----- -0.934 -2.374 1.344 RESID 143 (Q): -0.081 -0.315 ----- -2.216 -3.396 0.290 RESID 144 (M): 3.645 -0.434 ----- -0.873 -4.279 -0.646 RESID 145 (M): -4.276 -0.330 ----- -3.185 -2.464 0.138 RESID 146 (T): -5.386 0.057 ----- -5.171 -1.234 -0.338 RESID 147 (A): 4.113 -0.443 ----- -0.823 -3.943 -0.073 DATA CS_STAT_INFO N RMS: 2.786 ppm Count: 144 Average Difference: -0.262 +/- 2.784 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 155 Average Difference: 0.222 +/- 0.325 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: 2.689 ppm Count: 143 Average Difference: 2.360 +/- 1.293 ppm DATA CS_STAT_INFO CB RMS: 3.093 ppm Count: 129 Average Difference: 2.686 +/- 1.540 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 144 Average Difference: -0.069 +/- 0.626 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.378 120.378 122.508 -2.130 RESID 2 (D): HA 4.585 4.585 4.821 -0.236 RESID 2 (D): CA 51.960 51.960 54.121 -2.161 RESID 2 (D): H 8.506 8.506 8.465 0.041 RESID 3 (Q): N 119.707 119.707 121.017 -1.310 RESID 3 (Q): HA 4.212 4.212 4.605 -0.393 RESID 3 (Q): CA 52.735 52.735 55.375 -2.640 RESID 3 (Q): CB 31.074 31.074 30.362 0.712 RESID 3 (Q): H 8.208 8.208 8.528 -0.320 RESID 4 (L): N 123.069 123.069 118.834 4.235 RESID 4 (L): HA 4.140 4.140 4.857 -0.717 RESID 4 (L): CA 51.658 51.658 55.623 -3.965 RESID 4 (L): CB 39.624 39.624 42.631 -3.007 RESID 4 (L): H 8.181 8.181 8.345 -0.164 RESID 5 (T): N 112.909 112.909 111.153 1.756 RESID 5 (T): HA 4.322 4.322 4.362 -0.040 RESID 5 (T): CA 57.687 57.687 62.376 -4.689 RESID 5 (T): CB 68.580 68.580 69.641 -1.062 RESID 5 (T): H 8.607 8.607 7.710 0.897 RESID 6 (E): N 120.224 120.224 121.558 -1.334 RESID 6 (E): HA 3.825 3.825 4.178 -0.353 RESID 6 (E): CA 57.247 57.247 58.455 -1.208 RESID 6 (E): CB 29.136 29.136 29.579 -0.443 RESID 6 (E): H 8.877 8.877 8.571 0.306 RESID 7 (E): N 119.350 119.350 119.125 0.225 RESID 7 (E): HA 3.917 3.917 4.151 -0.234 RESID 7 (E): CA 57.198 57.198 58.967 -1.769 RESID 7 (E): CB 26.274 26.274 29.349 -3.075 RESID 7 (E): H 8.524 8.524 8.547 -0.023 RESID 8 (Q): N 119.917 119.917 115.898 4.019 RESID 8 (Q): HA 3.903 3.903 4.585 -0.682 RESID 8 (Q): CA 55.976 55.976 58.005 -2.029 RESID 8 (Q): CB 26.400 26.400 29.379 -2.979 RESID 8 (Q): H 7.603 7.603 8.181 -0.578 RESID 9 (I): N 119.503 119.503 117.065 2.438 RESID 9 (I): HA 3.639 3.639 4.182 -0.543 RESID 9 (I): CA 63.796 63.796 62.279 1.517 RESID 9 (I): CB 35.178 35.178 38.706 -3.528 RESID 9 (I): H 8.260 8.260 7.525 0.735 RESID 10 (A): N 121.044 121.044 123.221 -2.177 RESID 10 (A): HA 3.961 3.961 4.085 -0.124 RESID 10 (A): CA 52.702 52.702 55.151 -2.449 RESID 10 (A): CB 15.114 15.114 18.218 -3.104 RESID 10 (A): H 7.840 7.840 8.227 -0.387 RESID 11 (E): N 119.113 119.113 118.187 0.926 RESID 11 (E): HA 3.908 3.908 4.208 -0.300 RESID 11 (E): CA 56.563 56.563 57.482 -0.919 RESID 11 (E): CB 26.400 26.400 29.748 -3.348 RESID 11 (E): H 7.635 7.635 7.997 -0.362 RESID 12 (F): N 119.574 119.574 120.898 -1.324 RESID 12 (F): HA 4.786 4.786 4.326 0.460 RESID 12 (F): CA 56.954 56.954 61.990 -5.036 RESID 12 (F): CB 35.064 35.064 39.675 -4.611 RESID 12 (F): H 8.441 8.441 8.228 0.213 RESID 13 (K): N 123.454 123.454 118.423 5.031 RESID 13 (K): HA 3.903 3.903 4.378 -0.475 RESID 13 (K): CA 57.296 57.296 58.012 -0.716 RESID 13 (K): CB 29.592 29.592 32.105 -2.513 RESID 13 (K): H 9.103 9.103 7.857 1.246 RESID 14 (E): N 119.525 119.525 116.085 3.440 RESID 14 (E): HA 3.911 3.911 4.448 -0.537 RESID 14 (E): CA 56.465 56.465 57.669 -1.204 RESID 14 (E): CB 26.502 26.502 30.201 -3.700 RESID 14 (E): H 7.667 7.667 8.062 -0.395 RESID 15 (A): N 121.983 121.983 122.121 -0.138 RESID 15 (A): HA 3.961 3.961 4.179 -0.218 RESID 15 (A): CA 52.751 52.751 54.613 -1.862 RESID 15 (A): CB 15.228 15.228 18.886 -3.658 RESID 15 (A): H 7.816 7.816 7.897 -0.081 RESID 16 (F): N 118.874 118.874 119.359 -0.485 RESID 16 (F): HA 3.095 3.095 3.995 -0.900 RESID 16 (F): CA 59.544 59.544 60.742 -1.198 RESID 16 (F): CB 36.774 36.774 39.036 -2.262 RESID 16 (F): H 8.764 8.764 8.222 0.542 RESID 17 (S): N 111.578 111.578 112.428 -0.850 RESID 17 (S): HA 3.979 3.979 4.234 -0.255 RESID 17 (S): CA 58.567 58.567 60.162 -1.595 RESID 17 (S): CB 60.600 60.600 62.903 -2.303 RESID 17 (S): H 7.825 7.825 8.612 -0.787 RESID 18 (L): N 121.167 121.167 120.506 0.661 RESID 18 (L): HA 3.947 3.947 4.003 -0.056 RESID 18 (L): CA 54.608 54.608 56.786 -2.178 RESID 18 (L): CB 39.638 39.638 42.108 -2.470 RESID 18 (L): H 7.240 7.240 7.296 -0.056 RESID 19 (F): N 114.405 114.405 114.911 -0.506 RESID 19 (F): HA 3.911 3.911 4.443 -0.532 RESID 19 (F): CA 57.247 57.247 59.209 -1.962 RESID 19 (F): CB 33.810 33.810 40.010 -6.200 RESID 19 (F): H 7.090 7.090 7.232 -0.142 RESID 20 (D): N 115.823 115.823 120.418 -4.595 RESID 20 (D): HA 4.476 4.476 4.468 0.008 RESID 20 (D): CA 49.476 49.476 54.899 -5.423 RESID 20 (D): CB 36.782 36.782 39.062 -2.280 RESID 20 (D): H 7.662 7.662 8.010 -0.348 RESID 21 (K): N 124.906 124.906 122.488 2.418 RESID 21 (K): HA 3.786 3.786 4.105 -0.319 RESID 21 (K): CA 56.025 56.025 57.851 -1.826 RESID 21 (K): CB 29.700 29.700 32.224 -2.524 RESID 21 (K): H 7.539 7.539 8.005 -0.466 RESID 22 (D): N 113.550 113.550 118.401 -4.851 RESID 22 (D): HA 4.431 4.431 4.633 -0.202 RESID 22 (D): CA 49.965 49.965 55.290 -5.325 RESID 22 (D): CB 36.774 36.774 41.294 -4.521 RESID 22 (D): H 7.965 7.965 7.697 0.268 RESID 23 (G): N 109.354 109.354 107.850 1.504 RESID 23 (G): CA 44.442 44.442 45.952 -1.510 RESID 23 (G): H 7.606 7.606 8.762 -1.156 RESID 24 (D): N 120.643 120.643 120.745 -0.102 RESID 24 (D): HA 4.355 4.355 4.801 -0.446 RESID 24 (D): CA 51.040 51.040 54.336 -3.296 RESID 24 (D): CB 37.686 37.686 41.299 -3.613 RESID 24 (D): H 8.266 8.266 8.421 -0.155 RESID 25 (G): N 113.205 113.205 107.233 5.972 RESID 25 (G): CA 42.683 42.683 45.328 -2.645 RESID 25 (G): H 10.545 10.545 8.346 2.199 RESID 26 (T): N 112.852 112.852 109.429 3.423 RESID 26 (T): HA 5.170 5.170 5.879 -0.709 RESID 26 (T): CA 56.954 56.954 59.922 -2.968 RESID 26 (T): CB 69.948 69.948 72.022 -2.074 RESID 26 (T): H 8.020 8.020 7.506 0.514 RESID 27 (I): N 127.005 127.005 119.693 7.312 RESID 27 (I): HA 3.827 3.827 4.465 -0.638 RESID 27 (I): CA 57.931 57.931 59.338 -1.407 RESID 27 (I): CB 37.230 37.230 40.543 -3.313 RESID 27 (I): H 9.689 9.689 7.895 1.794 RESID 28 (T): N 116.439 116.439 117.837 -1.398 RESID 28 (T): HA 4.642 4.642 4.321 0.321 RESID 28 (T): CA 56.612 56.612 62.927 -6.315 RESID 28 (T): CB 69.606 69.606 69.142 0.464 RESID 28 (T): H 8.275 8.275 8.741 -0.466 RESID 29 (T): N 113.287 113.287 120.564 -7.277 RESID 29 (T): HA 3.635 3.635 4.184 -0.549 RESID 29 (T): CA 63.845 63.845 62.844 1.000 RESID 29 (T): CB 65.616 65.616 68.659 -3.043 RESID 29 (T): H 9.054 9.054 8.746 0.308 RESID 30 (K): N 121.230 121.230 119.083 2.147 RESID 30 (K): HA 3.903 3.903 4.262 -0.359 RESID 30 (K): CA 56.465 56.465 58.323 -1.858 RESID 30 (K): CB 29.700 29.700 32.422 -2.722 RESID 30 (K): H 7.578 7.578 7.971 -0.393 RESID 31 (E): N 122.002 122.002 119.011 2.991 RESID 31 (E): HA 3.863 3.863 4.273 -0.410 RESID 31 (E): CA 57.149 57.149 57.432 -0.283 RESID 31 (E): CB 26.058 26.058 29.223 -3.165 RESID 31 (E): H 7.712 7.712 7.975 -0.263 RESID 32 (L): N 119.130 119.130 119.876 -0.746 RESID 32 (L): HA 3.925 3.925 4.097 -0.172 RESID 32 (L): CA 55.529 55.529 57.676 -2.147 RESID 32 (L): CB 39.981 39.981 40.926 -0.945 RESID 32 (L): H 8.509 8.509 7.881 0.628 RESID 33 (G): N 103.747 103.747 105.246 -1.499 RESID 33 (G): CA 45.664 45.664 46.127 -0.463 RESID 33 (G): H 8.388 8.388 8.021 0.367 RESID 34 (T): N 117.487 117.487 117.072 0.415 RESID 34 (T): HA 3.795 3.795 4.235 -0.440 RESID 34 (T): CA 64.285 64.285 63.328 0.957 RESID 34 (T): CB 66.186 66.186 68.871 -2.685 RESID 34 (T): H 7.935 7.935 8.153 -0.218 RESID 35 (V): N 120.287 120.287 121.525 -1.238 RESID 35 (V): H 7.089 7.089 7.399 -0.310 RESID 36 (M): N 117.816 117.816 116.807 1.009 RESID 36 (M): HA 3.911 3.911 4.121 -0.210 RESID 36 (M): CA 57.101 57.101 59.184 -2.083 RESID 36 (M): CB 29.929 29.929 32.182 -2.253 RESID 36 (M): H 8.318 8.318 8.006 0.312 RESID 37 (R): N 117.706 117.706 117.638 0.068 RESID 37 (R): HA 4.698 4.698 4.163 0.535 RESID 37 (R): CA 56.172 56.172 58.376 -2.204 RESID 37 (R): CB 27.084 27.084 29.674 -2.590 RESID 37 (R): H 8.233 8.233 8.435 -0.202 RESID 38 (S): N 118.974 118.974 113.977 4.997 RESID 38 (S): HA 4.187 4.187 4.449 -0.262 RESID 38 (S): CA 59.251 59.251 60.468 -1.217 RESID 38 (S): CB 67.782 67.782 63.814 3.968 RESID 38 (S): H 7.874 7.874 7.584 0.290 RESID 39 (L): N 118.835 118.835 120.906 -2.071 RESID 39 (L): HA 4.139 4.139 4.416 -0.277 RESID 39 (L): CA 51.333 51.333 55.056 -3.723 RESID 39 (L): CB 39.638 39.638 41.813 -2.175 RESID 39 (L): H 7.248 7.248 7.828 -0.580 RESID 40 (G): N 104.990 104.990 106.658 -1.668 RESID 40 (G): CA 42.878 42.878 45.584 -2.706 RESID 40 (G): H 7.471 7.471 7.832 -0.361 RESID 41 (Q): N 118.032 118.032 118.364 -0.332 RESID 41 (Q): HA 4.370 4.370 4.636 -0.266 RESID 41 (Q): CA 51.187 51.187 53.914 -2.727 RESID 41 (Q): CB 30.618 30.618 31.373 -0.755 RESID 41 (Q): H 7.860 7.860 7.745 0.115 RESID 42 (N): N 115.671 115.671 117.696 -2.025 RESID 42 (N): HA 5.094 5.094 5.095 -0.001 RESID 42 (N): CA 48.694 48.694 50.933 -2.239 RESID 42 (N): CB 36.554 36.554 39.931 -3.377 RESID 42 (N): H 8.561 8.561 8.521 0.040 RESID 43 (P): HA 4.711 4.711 4.845 -0.134 RESID 44 (T): N 113.509 113.509 117.435 -3.926 RESID 44 (T): HA 4.321 4.321 4.488 -0.167 RESID 44 (T): CA 57.638 57.638 61.071 -3.433 RESID 44 (T): CB 68.466 68.466 67.871 0.595 RESID 44 (T): H 8.882 8.882 8.425 0.457 RESID 45 (E): N 120.506 120.506 127.821 -7.315 RESID 45 (E): HA 3.880 3.880 3.909 -0.029 RESID 45 (E): CA 57.101 57.101 59.968 -2.867 RESID 45 (E): CB 26.274 26.274 29.749 -3.475 RESID 45 (E): H 8.662 8.662 8.207 0.455 RESID 46 (A): N 120.586 120.586 121.317 -0.731 RESID 46 (A): HA 3.925 3.925 4.120 -0.195 RESID 46 (A): CA 52.311 52.311 54.731 -2.420 RESID 46 (A): CB 15.080 15.080 18.116 -3.037 RESID 46 (A): H 8.139 8.139 8.473 -0.334 RESID 47 (E): N 118.171 118.171 116.890 1.281 RESID 47 (E): HA 3.876 3.876 4.178 -0.302 RESID 47 (E): CA 56.270 56.270 58.299 -2.029 RESID 47 (E): CB 26.286 26.286 29.564 -3.278 RESID 47 (E): H 7.597 7.597 8.546 -0.949 RESID 48 (L): N 120.228 120.228 116.705 3.523 RESID 48 (L): HA 3.927 3.927 4.355 -0.428 RESID 48 (L): CA 55.048 55.048 57.230 -2.182 RESID 48 (L): CB 39.981 39.981 42.724 -2.743 RESID 48 (L): H 7.848 7.848 7.385 0.463 RESID 49 (Q): N 117.910 117.910 117.341 0.569 RESID 49 (Q): HA 3.901 3.901 4.038 -0.137 RESID 49 (Q): CA 55.732 55.732 58.400 -2.668 RESID 49 (Q): CB 27.882 27.882 28.439 -0.556 RESID 49 (Q): H 8.037 8.037 7.991 0.046 RESID 50 (D): N 119.284 119.284 119.222 0.062 RESID 50 (D): HA 4.157 4.157 4.487 -0.330 RESID 50 (D): CA 54.706 54.706 56.291 -1.585 RESID 50 (D): CB 37.572 37.572 41.102 -3.530 RESID 50 (D): H 8.010 8.010 7.731 0.279 RESID 51 (M): N 119.245 119.245 116.235 3.010 RESID 51 (M): HA 3.923 3.923 4.443 -0.520 RESID 51 (M): CA 56.563 56.563 58.366 -1.803 RESID 51 (M): CB 29.478 29.478 33.920 -4.442 RESID 51 (M): H 7.614 7.614 7.650 -0.036 RESID 52 (I): N 117.584 117.584 121.074 -3.490 RESID 52 (I): HA 3.328 3.328 3.691 -0.363 RESID 52 (I): CA 61.890 61.890 65.275 -3.385 RESID 52 (I): CB 34.494 34.494 37.774 -3.280 RESID 52 (I): H 7.514 7.514 8.008 -0.493 RESID 53 (N): N 117.126 117.126 117.581 -0.455 RESID 53 (N): HA 4.222 4.222 4.579 -0.357 RESID 53 (N): CA 53.093 53.093 56.405 -3.312 RESID 53 (N): CB 35.292 35.292 38.548 -3.256 RESID 53 (N): H 8.418 8.418 7.806 0.612 RESID 54 (E): N 116.380 116.380 116.062 0.318 RESID 54 (E): HA 3.903 3.903 4.239 -0.336 RESID 54 (E): CA 56.123 56.123 58.064 -1.941 RESID 54 (E): CB 26.400 26.400 30.364 -3.964 RESID 54 (E): H 7.466 7.466 8.250 -0.784 RESID 55 (V): N 108.622 108.622 111.884 -3.262 RESID 55 (V): HA 4.314 4.314 4.265 0.049 RESID 55 (V): CA 58.176 58.176 61.771 -3.595 RESID 55 (V): CB 30.162 30.162 31.975 -1.813 RESID 55 (V): H 7.044 7.044 7.691 -0.647 RESID 56 (D): N 121.430 121.430 121.360 0.070 RESID 56 (D): HA 4.390 4.390 4.623 -0.233 RESID 56 (D): CA 50.991 50.991 52.809 -1.818 RESID 56 (D): CB 36.896 36.896 38.220 -1.324 RESID 56 (D): H 7.561 7.561 8.571 -1.010 RESID 57 (A): N 131.840 131.840 124.411 7.429 RESID 57 (A): HA 4.053 4.053 4.130 -0.077 RESID 57 (A): CA 51.480 51.480 54.733 -3.253 RESID 57 (A): CB 16.793 16.793 19.018 -2.225 RESID 57 (A): H 8.357 8.357 8.259 0.098 RESID 58 (D): N 113.565 113.565 116.810 -3.245 RESID 58 (D): HA 4.490 4.490 4.721 -0.231 RESID 58 (D): CA 49.916 49.916 52.912 -2.996 RESID 58 (D): CB 36.774 36.774 41.101 -4.327 RESID 58 (D): H 7.985 7.985 8.239 -0.254 RESID 59 (G): N 108.187 108.187 108.565 -0.378 RESID 59 (G): CA 44.491 44.491 46.339 -1.847 RESID 59 (G): H 7.424 7.424 7.816 -0.392 RESID 60 (N): N 118.065 118.065 120.541 -2.476 RESID 60 (N): HA 4.446 4.446 4.748 -0.302 RESID 60 (N): CA 49.769 49.769 53.316 -3.547 RESID 60 (N): CB 36.554 36.554 38.930 -2.376 RESID 60 (N): H 7.919 7.919 8.448 -0.529 RESID 61 (G): N 113.247 113.247 106.622 6.625 RESID 61 (G): CA 42.878 42.878 46.295 -3.417 RESID 61 (G): H 10.485 10.485 8.614 1.871 RESID 62 (T): N 108.699 108.699 113.326 -4.627 RESID 62 (T): HA 4.580 4.580 4.483 0.097 RESID 62 (T): CA 56.661 56.661 60.516 -3.855 RESID 62 (T): H 7.511 7.511 7.745 -0.234 RESID 63 (I): N 122.834 122.834 121.032 1.802 RESID 63 (I): HA 5.054 5.054 4.511 0.543 RESID 63 (I): CA 57.101 57.101 59.299 -2.198 RESID 63 (I): CB 37.344 37.344 41.366 -4.022 RESID 63 (I): H 8.741 8.741 8.244 0.497 RESID 64 (D): N 127.818 127.818 126.361 1.457 RESID 64 (D): HA 5.238 5.238 5.226 0.012 RESID 64 (D): CA 49.378 49.378 53.329 -3.951 RESID 64 (D): CB 36.782 36.782 42.979 -6.197 RESID 64 (D): H 8.702 8.702 8.573 0.129 RESID 65 (F): N 118.653 118.653 118.859 -0.206 RESID 65 (F): HA 3.861 3.861 4.317 -0.456 RESID 65 (F): CA 60.717 60.717 63.329 -2.612 RESID 65 (F): CB 33.126 33.126 37.450 -4.324 RESID 65 (F): H 8.847 8.847 8.874 -0.027 RESID 67 (E): N 117.631 117.631 116.083 1.548 RESID 67 (E): HA 3.903 3.903 4.260 -0.357 RESID 67 (E): CA 56.337 56.337 57.795 -1.458 RESID 67 (E): CB 26.045 26.045 28.543 -2.498 RESID 67 (E): H 7.940 7.940 8.892 -0.952 RESID 68 (F): N 123.289 123.289 120.903 2.386 RESID 68 (F): HA 3.840 3.840 4.331 -0.491 RESID 68 (F): CA 58.727 58.727 61.462 -2.735 RESID 68 (F): CB 37.572 37.572 39.626 -2.054 RESID 68 (F): H 8.757 8.757 7.611 1.146 RESID 69 (L): N 118.867 118.867 116.406 2.461 RESID 69 (L): HA 3.245 3.245 4.194 -0.949 RESID 69 (L): CA 55.158 55.158 56.742 -1.584 RESID 69 (L): CB 38.256 38.256 41.513 -3.257 RESID 69 (L): H 8.403 8.403 8.134 0.269 RESID 70 (T): N 116.302 116.302 111.498 4.804 RESID 70 (T): HA 3.624 3.624 4.108 -0.484 RESID 70 (T): CA 63.843 63.843 64.915 -1.072 RESID 70 (T): CB 65.502 65.502 68.779 -3.277 RESID 70 (T): H 7.540 7.540 8.021 -0.481 RESID 71 (M): N 121.710 121.710 119.214 2.496 RESID 71 (M): HA 3.903 3.903 4.384 -0.481 RESID 71 (M): CA 56.303 56.303 57.446 -1.143 RESID 71 (M): CB 29.706 29.706 31.518 -1.812 RESID 71 (M): H 7.723 7.723 7.336 0.387 RESID 72 (M): N 116.535 116.535 118.747 -2.212 RESID 72 (M): HA 3.773 3.773 4.289 -0.516 RESID 72 (M): CA 53.307 53.307 55.537 -2.230 RESID 72 (M): CB 28.787 28.787 31.749 -2.962 RESID 72 (M): H 7.982 7.982 7.616 0.366 RESID 73 (A): N 121.584 121.584 123.138 -1.554 RESID 73 (A): HA 3.880 3.880 4.064 -0.184 RESID 73 (A): CA 52.095 52.095 55.063 -2.968 RESID 73 (A): CB 15.342 15.342 18.148 -2.806 RESID 73 (A): H 8.074 8.074 7.425 0.649 RESID 74 (R): N 115.784 115.784 116.605 -0.821 RESID 74 (R): HA 3.903 3.903 4.097 -0.194 RESID 74 (R): CA 55.731 55.731 57.899 -2.168 RESID 74 (R): CB 27.987 27.987 30.104 -2.117 RESID 74 (R): H 7.358 7.358 7.817 -0.459 RESID 75 (K): N 117.245 117.245 117.289 -0.044 RESID 75 (K): HA 3.949 3.949 4.223 -0.274 RESID 75 (K): CA 53.947 53.947 57.819 -3.872 RESID 75 (K): CB 26.400 26.400 32.993 -6.593 RESID 75 (K): H 7.640 7.640 7.968 -0.328 RESID 76 (M): N 117.971 117.971 120.309 -2.338 RESID 76 (M): HA 4.242 4.242 4.429 -0.187 RESID 76 (M): CA 53.947 53.947 55.629 -1.682 RESID 76 (M): CB 29.478 29.478 31.706 -2.228 RESID 76 (M): H 7.794 7.794 8.111 -0.317 RESID 77 (K): N 119.902 119.902 121.697 -1.795 RESID 77 (K): HA 4.152 4.152 4.369 -0.217 RESID 77 (K): CA 54.283 54.283 56.079 -1.796 RESID 77 (K): CB 29.478 29.478 31.586 -2.108 RESID 77 (K): H 7.622 7.622 8.083 -0.461 RESID 78 (D): N 119.146 119.146 116.836 2.310 RESID 78 (D): HA 4.243 4.243 4.265 -0.022 RESID 78 (D): CA 52.061 52.061 57.115 -5.054 RESID 78 (D): H 7.991 7.991 8.786 -0.795 RESID 79 (T): N 112.750 112.750 113.428 -0.678 RESID 79 (T): HA 4.170 4.170 4.359 -0.189 RESID 79 (T): CA 59.030 59.030 61.950 -2.920 RESID 79 (T): CB 67.668 67.668 68.027 -0.359 RESID 79 (T): H 7.587 7.587 8.102 -0.515 RESID 80 (D): N 122.888 122.888 122.781 0.107 RESID 80 (D): HA 4.371 4.371 4.820 -0.449 RESID 80 (D): CA 50.850 50.850 54.217 -3.367 RESID 80 (D): CB 37.353 37.353 41.911 -4.558 RESID 80 (D): H 8.354 8.354 7.872 0.482 RESID 81 (S): N 117.571 117.571 119.842 -2.271 RESID 81 (S): HA 4.115 4.115 4.403 -0.288 RESID 81 (S): CA 57.717 57.717 59.538 -1.821 RESID 81 (S): CB 60.884 60.884 63.769 -2.885 RESID 81 (S): H 8.232 8.232 8.509 -0.277 RESID 82 (E): N 121.860 121.860 121.034 0.826 RESID 82 (E): HA 3.883 3.883 4.261 -0.378 RESID 82 (E): CA 56.707 56.707 58.225 -1.518 RESID 82 (E): CB 29.592 29.592 29.433 0.159 RESID 82 (E): H 8.364 8.364 8.581 -0.217 RESID 83 (E): N 119.398 119.398 118.345 1.053 RESID 83 (E): HA 3.883 3.883 4.063 -0.180 RESID 83 (E): CA 56.606 56.606 59.617 -3.010 RESID 83 (E): CB 29.364 29.364 29.325 0.039 RESID 83 (E): H 8.032 8.032 8.862 -0.830 RESID 84 (E): N 118.279 118.279 116.752 1.527 RESID 84 (E): HA 3.871 3.871 4.204 -0.333 RESID 84 (E): CA 56.606 56.606 57.921 -1.315 RESID 84 (E): CB 25.817 25.817 29.703 -3.886 RESID 84 (E): H 8.153 8.153 7.802 0.351 RESID 85 (I): N 120.970 120.970 118.312 2.658 RESID 85 (I): HA 3.612 3.612 3.938 -0.326 RESID 85 (I): CA 63.439 63.439 63.925 -0.486 RESID 85 (I): CB 34.608 34.608 38.716 -4.108 RESID 85 (I): H 7.927 7.927 7.272 0.655 RESID 86 (R): N 121.766 121.766 118.542 3.224 RESID 86 (R): HA 4.008 4.008 4.192 -0.184 RESID 86 (R): CA 57.515 57.515 59.227 -1.712 RESID 86 (R): CB 26.856 26.856 29.812 -2.956 RESID 86 (R): H 8.233 8.233 8.710 -0.477 RESID 87 (E): N 118.369 118.369 120.092 -1.723 RESID 87 (E): HA 3.902 3.902 4.266 -0.364 RESID 87 (E): CA 56.606 56.606 58.037 -1.431 RESID 87 (E): CB 25.817 25.817 29.348 -3.531 RESID 87 (E): H 8.156 8.156 7.960 0.196 RESID 88 (A): N 120.337 120.337 119.979 0.358 RESID 88 (A): HA 3.949 3.949 4.673 -0.724 RESID 88 (A): CA 52.263 52.263 52.604 -0.341 RESID 88 (A): CB 15.080 15.080 19.961 -4.881 RESID 88 (A): H 7.877 7.877 7.603 0.274 RESID 89 (F): N 118.191 118.191 121.567 -3.376 RESID 89 (F): HA 3.115 3.115 4.447 -1.332 RESID 89 (F): CA 59.703 59.703 62.080 -2.377 RESID 89 (F): CB 36.774 36.774 40.253 -3.479 RESID 89 (F): H 8.459 8.459 8.067 0.392 RESID 90 (R): N 115.953 115.953 117.293 -1.340 RESID 90 (R): HA 3.905 3.905 4.620 -0.715 RESID 90 (R): CA 56.168 56.168 58.490 -2.322 RESID 90 (R): CB 27.654 27.654 29.919 -2.265 RESID 90 (R): H 7.764 7.764 7.971 -0.207 RESID 91 (V): N 118.202 118.202 116.923 1.279 RESID 91 (V): HA 3.285 3.285 3.981 -0.696 RESID 91 (V): CA 63.357 63.357 65.019 -1.661 RESID 91 (V): CB 28.444 28.444 31.894 -3.450 RESID 91 (V): H 7.229 7.229 7.522 -0.293 RESID 92 (F): N 112.447 112.447 119.182 -6.735 RESID 92 (F): HA 3.945 3.945 4.273 -0.328 RESID 92 (F): CA 58.029 58.029 58.996 -0.967 RESID 92 (F): CB 38.838 38.838 40.706 -1.868 RESID 92 (F): H 6.699 6.699 7.336 -0.637 RESID 93 (D): N 116.461 116.461 118.461 -2.000 RESID 93 (D): HA 4.476 4.476 4.451 0.025 RESID 93 (D): CA 49.525 49.525 53.875 -4.350 RESID 93 (D): CB 35.183 35.183 40.488 -5.305 RESID 93 (D): H 7.881 7.881 8.301 -0.420 RESID 94 (K): N 125.494 125.494 123.686 1.808 RESID 94 (K): HA 3.668 3.668 3.934 -0.266 RESID 94 (K): CA 55.976 55.976 58.775 -2.799 RESID 94 (K): CB 31.414 31.414 32.312 -0.898 RESID 94 (K): H 7.596 7.596 8.350 -0.753 RESID 95 (D): N 114.015 114.015 116.281 -2.266 RESID 95 (D): HA 4.415 4.415 4.559 -0.144 RESID 95 (D): CA 50.307 50.307 54.144 -3.837 RESID 95 (D): CB 36.774 36.774 41.892 -5.118 RESID 95 (D): H 8.097 8.097 7.934 0.163 RESID 96 (G): N 109.147 109.147 110.129 -0.982 RESID 96 (G): CA 44.344 44.344 45.099 -0.755 RESID 96 (G): H 7.677 7.677 8.552 -0.875 RESID 97 (N): N 119.575 119.575 118.403 1.172 RESID 97 (N): HA 4.500 4.500 4.927 -0.427 RESID 97 (N): CA 49.916 49.916 52.605 -2.689 RESID 97 (N): CB 35.183 35.183 38.954 -3.771 RESID 97 (N): H 8.252 8.252 8.218 0.034 RESID 98 (G): N 112.465 112.465 107.461 5.004 RESID 98 (G): CA 42.292 42.292 45.853 -3.561 RESID 98 (G): H 10.462 10.462 8.310 2.152 RESID 99 (Y): N 116.256 116.256 118.825 -2.569 RESID 99 (Y): HA 4.882 4.882 5.000 -0.118 RESID 99 (Y): CA 53.582 53.582 56.548 -2.966 RESID 99 (Y): CB 39.981 39.981 41.952 -1.971 RESID 99 (Y): H 7.557 7.557 7.683 -0.126 RESID 100 (I): N 126.957 126.957 121.911 5.046 RESID 100 (I): HA 4.457 4.457 4.229 0.228 RESID 100 (I): CA 58.616 58.616 60.695 -2.079 RESID 100 (I): CB 36.432 36.432 40.269 -3.837 RESID 100 (I): H 9.972 9.972 9.151 0.821 RESID 101 (S): N 123.739 123.739 124.024 -0.285 RESID 101 (S): HA 4.711 4.711 4.436 0.275 RESID 101 (S): CA 52.897 52.897 58.170 -5.273 RESID 101 (S): CB 64.134 64.134 64.361 -0.226 RESID 101 (S): H 8.844 8.844 8.526 0.318 RESID 102 (A): N 123.028 123.028 126.383 -3.355 RESID 102 (A): HA 3.711 3.711 4.193 -0.482 RESID 102 (A): CA 53.093 53.093 54.782 -1.689 RESID 102 (A): CB 15.114 15.114 18.705 -3.591 RESID 102 (A): H 9.178 9.178 8.614 0.564 RESID 103 (A): N 118.443 118.443 119.724 -1.281 RESID 103 (A): HA 3.861 3.861 4.403 -0.542 RESID 103 (A): CA 52.409 52.409 52.692 -0.283 RESID 103 (A): CB 15.456 15.456 17.715 -2.259 RESID 103 (A): H 8.132 8.132 8.325 -0.193 RESID 104 (E): N 120.139 120.139 119.844 0.295 RESID 104 (E): HA 3.839 3.839 4.031 -0.192 RESID 104 (E): CA 56.563 56.563 58.867 -2.304 RESID 104 (E): CB 26.400 26.400 28.679 -2.279 RESID 104 (E): H 7.786 7.786 7.587 0.199 RESID 105 (L): N 121.545 121.545 120.781 0.764 RESID 105 (L): HA 3.902 3.902 3.847 0.055 RESID 105 (L): CA 55.732 55.732 57.459 -1.727 RESID 105 (L): CB 40.209 40.209 41.415 -1.206 RESID 105 (L): H 8.240 8.240 7.723 0.517 RESID 106 (R): N 118.625 118.625 118.134 0.491 RESID 106 (R): HA 3.839 3.839 3.990 -0.151 RESID 106 (R): CA 57.345 57.345 58.980 -1.635 RESID 106 (R): CB 30.390 30.390 29.359 1.031 RESID 106 (R): H 8.761 8.761 8.179 0.582 RESID 107 (H): N 119.052 119.052 118.405 0.647 RESID 107 (H): HA 3.902 3.902 4.460 -0.558 RESID 107 (H): CA 56.807 56.807 59.463 -2.656 RESID 107 (H): CB 27.198 27.198 30.711 -3.513 RESID 107 (H): H 7.946 7.946 7.287 0.659 RESID 108 (V): N 119.160 119.160 120.096 -0.936 RESID 108 (V): HA 3.442 3.442 3.723 -0.281 RESID 108 (V): CA 64.285 64.285 66.129 -1.843 RESID 108 (V): CB 28.908 28.908 31.623 -2.716 RESID 108 (V): H 7.736 7.736 8.875 -1.139 RESID 109 (M): N 115.333 115.333 117.737 -2.404 RESID 109 (M): HA 4.139 4.139 4.108 0.031 RESID 109 (M): CA 54.686 54.686 57.671 -2.985 RESID 109 (M): CB 29.706 29.706 31.170 -1.464 RESID 109 (M): H 8.074 8.074 8.302 -0.228 RESID 110 (T): N 116.714 116.714 113.265 3.449 RESID 110 (T): HA 3.935 3.935 4.156 -0.221 RESID 110 (T): CA 63.845 63.845 65.319 -1.474 RESID 110 (T): CB 66.072 66.072 67.956 -1.884 RESID 110 (T): H 8.515 8.515 7.440 1.075 RESID 111 (N): N 123.784 123.784 118.204 5.580 RESID 111 (N): HA 4.242 4.242 4.514 -0.272 RESID 111 (N): CA 53.093 53.093 54.684 -1.591 RESID 111 (N): CB 35.292 35.292 37.745 -2.453 RESID 111 (N): H 7.890 7.890 8.201 -0.311 RESID 112 (L): N 118.227 118.227 118.876 -0.649 RESID 112 (L): HA 4.115 4.115 4.232 -0.117 RESID 112 (L): CA 52.653 52.653 54.681 -2.028 RESID 112 (L): CB 39.738 39.738 42.248 -2.510 RESID 112 (L): H 7.621 7.621 7.530 0.091 RESID 113 (G): N 106.787 106.787 105.114 1.673 RESID 113 (G): CA 42.536 42.536 44.931 -2.395 RESID 113 (G): H 7.701 7.701 7.503 0.198 RESID 114 (E): N 120.288 120.288 119.371 0.917 RESID 114 (E): HA 4.242 4.242 4.524 -0.282 RESID 114 (E): CA 52.067 52.067 53.806 -1.739 RESID 114 (E): CB 26.616 26.616 30.268 -3.652 RESID 114 (E): H 7.864 7.864 7.585 0.279 RESID 115 (K): N 124.987 124.987 126.502 -1.515 RESID 115 (K): HA 4.223 4.223 4.351 -0.128 RESID 115 (K): CA 52.848 52.848 56.839 -3.991 RESID 115 (K): CB 30.957 30.957 31.526 -0.569 RESID 115 (K): H 8.491 8.491 8.588 -0.097 RESID 116 (L): N 124.912 124.912 123.634 1.278 RESID 116 (L): HA 4.712 4.712 4.830 -0.118 RESID 116 (L): CA 51.089 51.089 53.504 -2.415 RESID 116 (L): CB 42.588 42.588 44.005 -1.417 RESID 116 (L): H 7.978 7.978 7.778 0.200 RESID 117 (T): N 114.220 114.220 113.438 0.782 RESID 117 (T): HA 4.302 4.302 4.409 -0.107 RESID 117 (T): CA 57.834 57.834 60.693 -2.859 RESID 117 (T): CB 68.580 68.580 70.425 -1.845 RESID 117 (T): H 9.093 9.093 8.243 0.850 RESID 118 (D): N 120.925 120.925 120.255 0.670 RESID 118 (D): HA 4.058 4.058 4.233 -0.175 RESID 118 (D): CA 55.243 55.243 58.033 -2.790 RESID 118 (D): CB 37.002 37.002 40.840 -3.838 RESID 118 (D): H 8.764 8.764 8.598 0.166 RESID 119 (E): N 119.395 119.395 117.983 1.412 RESID 119 (E): HA 3.927 3.927 3.956 -0.029 RESID 119 (E): CA 57.149 57.149 59.202 -2.053 RESID 119 (E): CB 25.931 25.931 28.896 -2.965 RESID 119 (E): H 8.509 8.509 8.630 -0.121 RESID 120 (E): N 119.909 119.909 118.721 1.188 RESID 120 (E): HA 3.896 3.896 4.188 -0.292 RESID 120 (E): CA 56.319 56.319 58.629 -2.310 RESID 120 (E): CB 25.830 25.830 29.752 -3.922 RESID 120 (E): H 7.585 7.585 7.667 -0.082 RESID 121 (V): N 122.092 122.092 117.093 4.999 RESID 121 (V): HA 3.442 3.442 3.917 -0.475 RESID 121 (V): CA 64.090 64.090 65.315 -1.225 RESID 121 (V): CB 28.680 28.680 31.118 -2.438 RESID 121 (V): H 7.849 7.849 7.138 0.711 RESID 122 (D): N 120.167 120.167 121.064 -0.897 RESID 122 (D): HA 4.157 4.157 4.314 -0.157 RESID 122 (D): CA 54.901 54.901 58.228 -3.327 RESID 122 (D): CB 37.572 37.572 40.888 -3.316 RESID 122 (D): H 7.912 7.912 8.681 -0.769 RESID 123 (E): N 119.087 119.087 118.738 0.349 RESID 123 (E): HA 3.896 3.896 4.143 -0.247 RESID 123 (E): CA 56.612 56.612 58.942 -2.330 RESID 123 (E): CB 26.172 26.172 29.651 -3.479 RESID 123 (E): H 7.839 7.839 7.639 0.200 RESID 124 (M): N 118.897 118.897 116.871 2.026 RESID 124 (M): HA 3.867 3.867 4.277 -0.410 RESID 124 (M): CA 56.905 56.905 58.781 -1.876 RESID 124 (M): CB 29.250 29.250 33.403 -4.153 RESID 124 (M): H 7.433 7.433 7.414 0.019 RESID 125 (I): N 118.001 118.001 112.624 5.377 RESID 125 (I): HA 3.380 3.380 4.271 -0.891 RESID 125 (I): CA 60.131 60.131 62.288 -2.157 RESID 125 (I): CB 33.240 33.240 38.820 -5.580 RESID 125 (I): H 7.658 7.658 7.974 -0.316 RESID 126 (R): N 117.720 117.720 119.883 -2.163 RESID 126 (R): HA 3.883 3.883 4.089 -0.206 RESID 126 (R): CA 56.673 56.673 59.600 -2.928 RESID 126 (R): CB 29.478 29.478 30.295 -0.817 RESID 126 (R): H 7.974 7.974 8.287 -0.313 RESID 127 (E): N 117.050 117.050 117.596 -0.546 RESID 127 (E): HA 3.967 3.967 4.232 -0.265 RESID 127 (E): CA 56.319 56.319 58.236 -1.917 RESID 127 (E): CB 26.286 26.286 29.731 -3.445 RESID 127 (E): H 7.635 7.635 7.583 0.052 RESID 128 (A): N 116.966 116.966 120.699 -3.733 RESID 128 (A): HA 4.500 4.500 4.436 0.064 RESID 128 (A): CA 48.205 48.205 52.294 -4.089 RESID 128 (A): CB 20.105 20.105 19.778 0.327 RESID 128 (A): H 7.155 7.155 7.879 -0.724 RESID 129 (D): N 118.033 118.033 119.147 -1.114 RESID 129 (D): HA 4.351 4.351 4.891 -0.540 RESID 129 (D): CA 51.822 51.822 53.014 -1.192 RESID 129 (D): CB 37.686 37.686 41.742 -4.056 RESID 129 (D): H 7.806 7.806 7.878 -0.072 RESID 130 (I): N 127.927 127.927 121.942 5.985 RESID 130 (I): HA 3.797 3.797 4.135 -0.338 RESID 130 (I): CA 60.522 60.522 62.751 -2.229 RESID 130 (I): CB 36.090 36.090 38.080 -1.990 RESID 130 (I): H 8.115 8.115 8.551 -0.436 RESID 131 (D): N 116.634 116.634 119.595 -2.961 RESID 131 (D): HA 4.343 4.343 4.711 -0.368 RESID 131 (D): CA 51.187 51.187 53.557 -2.370 RESID 131 (D): CB 37.468 37.468 41.373 -3.905 RESID 131 (D): H 8.202 8.202 7.862 0.340 RESID 132 (G): N 108.586 108.586 108.524 0.062 RESID 132 (G): CA 44.638 44.638 45.896 -1.258 RESID 132 (G): H 7.535 7.535 7.666 -0.131 RESID 133 (D): N 120.377 120.377 120.121 0.256 RESID 133 (D): HA 4.351 4.351 4.605 -0.254 RESID 133 (D): CA 50.942 50.942 54.202 -3.260 RESID 133 (D): CB 37.458 37.458 41.346 -3.888 RESID 133 (D): H 8.215 8.215 8.679 -0.464 RESID 134 (G): N 112.226 112.226 107.791 4.435 RESID 134 (G): CA 43.122 43.122 45.338 -2.216 RESID 134 (G): H 9.971 9.971 8.558 1.413 RESID 135 (Q): N 115.229 115.229 117.006 -1.777 RESID 135 (Q): HA 4.131 4.131 4.881 -0.750 RESID 135 (Q): CA 50.454 50.454 54.551 -4.097 RESID 135 (Q): CB 30.614 30.614 34.157 -3.543 RESID 135 (Q): H 7.835 7.835 7.782 0.053 RESID 136 (V): N 125.238 125.238 121.100 4.138 RESID 136 (V): HA 5.096 5.096 4.466 0.630 RESID 136 (V): CA 58.713 58.713 60.472 -1.759 RESID 136 (V): CB 31.416 31.416 33.009 -1.593 RESID 136 (V): H 8.958 8.958 9.033 -0.075 RESID 137 (N): N 129.058 129.058 126.017 3.041 RESID 137 (N): HA 5.226 5.226 4.905 0.321 RESID 137 (N): CA 48.352 48.352 52.144 -3.792 RESID 137 (N): CB 35.640 35.640 39.172 -3.532 RESID 137 (N): H 9.435 9.435 8.587 0.848 RESID 138 (Y): N 118.627 118.627 117.564 1.063 RESID 138 (Y): HA 3.192 3.192 4.394 -1.202 RESID 138 (Y): CA 59.669 59.669 60.809 -1.141 RESID 138 (Y): CB 37.572 37.572 37.862 -0.290 RESID 138 (Y): H 8.146 8.146 7.836 0.310 RESID 139 (E): N 118.701 118.701 119.221 -0.520 RESID 139 (E): HA 3.511 3.511 3.975 -0.464 RESID 139 (E): CA 57.540 57.540 58.793 -1.253 RESID 139 (E): CB 26.274 26.274 29.029 -2.755 RESID 139 (E): H 7.974 7.974 7.559 0.415 RESID 140 (E): N 119.774 119.774 119.289 0.485 RESID 140 (E): HA 3.911 3.911 4.152 -0.241 RESID 140 (E): CA 56.025 56.025 58.835 -2.810 RESID 140 (E): CB 26.274 26.274 29.657 -3.383 RESID 140 (E): H 8.676 8.676 7.688 0.988 RESID 141 (F): N 124.074 124.074 119.894 4.180 RESID 141 (F): HA 3.647 3.647 4.062 -0.415 RESID 141 (F): CA 59.447 59.447 60.382 -0.935 RESID 141 (F): CB 37.686 37.686 39.009 -1.323 RESID 141 (F): H 8.507 8.507 7.437 1.070 RESID 142 (V): N 119.203 119.203 116.280 2.923 RESID 142 (V): HA 2.958 2.958 3.622 -0.664 RESID 142 (V): CA 64.432 64.432 64.858 -0.426 RESID 142 (V): CB 28.908 28.908 31.439 -2.531 RESID 142 (V): H 8.639 8.639 7.234 1.405 RESID 143 (Q): N 120.173 120.173 119.814 0.359 RESID 143 (Q): HA 3.671 3.671 3.975 -0.304 RESID 143 (Q): CA 56.514 56.514 58.743 -2.229 RESID 143 (Q): CB 25.246 25.246 28.304 -3.058 RESID 143 (Q): H 7.818 7.818 7.818 -0.000 RESID 144 (M): N 118.573 118.573 114.722 3.851 RESID 144 (M): HA 3.882 3.882 4.307 -0.425 RESID 144 (M): CA 55.683 55.683 55.693 -0.010 RESID 144 (M): CB 28.110 28.110 32.225 -4.115 RESID 144 (M): H 7.403 7.403 7.417 -0.014 RESID 145 (M): N 114.053 114.053 117.421 -3.368 RESID 145 (M): HA 3.940 3.940 4.198 -0.258 RESID 145 (M): CA 53.630 53.630 58.298 -4.668 RESID 145 (M): CB 29.592 29.592 32.605 -3.013 RESID 145 (M): H 7.534 7.534 7.485 0.049 RESID 146 (T): N 109.275 109.275 115.152 -5.877 RESID 146 (T): HA 4.175 4.175 4.101 0.074 RESID 146 (T): CA 59.251 59.251 64.131 -4.880 RESID 146 (T): CB 67.896 67.896 69.065 -1.169 RESID 146 (T): H 7.554 7.554 7.694 -0.140 RESID 147 (A): N 126.913 126.913 122.604 4.309 RESID 147 (A): HA 4.117 4.117 4.622 -0.505 RESID 147 (A): CA 50.307 50.307 51.100 -0.793 RESID 147 (A): CB 16.336 16.336 20.179 -3.843 RESID 147 (A): H 7.406 7.406 7.464 -0.058 N HA C CA CB H RESID 3 (Q): -1.310 -0.393 ----- -2.640 0.712 -0.320 RESID 4 (L): 4.235 -0.717 ----- -3.965 -3.007 -0.164 RESID 5 (T): 1.756 -0.040 ----- -4.689 -1.062 0.897 RESID 6 (E): -1.334 -0.353 ----- -1.208 -0.443 0.306 RESID 7 (E): 0.225 -0.234 ----- -1.769 -3.075 -0.023 RESID 8 (Q): 4.019 -0.682 ----- -2.029 -2.979 -0.578 RESID 9 (I): 2.438 -0.543 ----- 1.517 -3.528 0.735 RESID 10 (A): -2.177 -0.124 ----- -2.449 -3.104 -0.387 RESID 11 (E): 0.926 -0.300 ----- -0.919 -3.348 -0.362 RESID 12 (F): -1.324 0.460 ----- -5.036 -4.611 0.213 RESID 13 (K): 5.031 -0.475 ----- -0.716 -2.513 1.246 RESID 14 (E): 3.440 -0.537 ----- -1.204 -3.700 -0.395 RESID 15 (A): -0.138 -0.218 ----- -1.862 -3.658 -0.081 RESID 16 (F): -0.485 -0.900 ----- -1.198 -2.262 0.542 RESID 17 (S): -0.850 -0.255 ----- -1.595 -2.303 -0.787 RESID 18 (L): 0.661 -0.056 ----- -2.178 -2.470 -0.056 RESID 19 (F): -0.506 -0.532 ----- -1.962 -6.200 -0.142 RESID 20 (D): -4.595 0.008 ----- -5.423 -2.280 -0.348 RESID 21 (K): 2.418 -0.319 ----- -1.826 -2.524 -0.466 RESID 22 (D): -4.851 -0.202 ----- -5.325 -4.521 0.268 RESID 23 (G): 1.504 ----- ----- -1.510 ----- -1.156 RESID 24 (D): -0.102 -0.446 ----- -3.296 -3.613 -0.155 RESID 25 (G): 5.972 ----- ----- -2.645 ----- 2.199 RESID 26 (T): 3.423 -0.709 ----- -2.968 -2.074 0.514 RESID 27 (I): 7.312 -0.638 ----- -1.407 -3.313 1.794 RESID 28 (T): -1.398 0.321 ----- -6.315 0.464 -0.466 RESID 29 (T): -7.277 -0.549 ----- 1.000 -3.043 0.308 RESID 30 (K): 2.147 -0.359 ----- -1.858 -2.722 -0.393 RESID 31 (E): 2.991 -0.410 ----- -0.283 -3.165 -0.263 RESID 32 (L): -0.746 -0.172 ----- -2.147 -0.945 0.628 RESID 33 (G): -1.499 ----- ----- -0.463 ----- 0.367 RESID 34 (T): 0.415 -0.440 ----- 0.957 -2.685 -0.218 RESID 35 (V): -1.238 ----- ----- ----- ----- -0.310 RESID 36 (M): 1.009 -0.210 ----- -2.083 -2.253 0.312 RESID 37 (R): 0.068 0.535 ----- -2.204 -2.590 -0.202 RESID 38 (S): 4.997 -0.262 ----- -1.217 3.968 0.290 RESID 39 (L): -2.071 -0.277 ----- -3.723 -2.175 -0.580 RESID 40 (G): -1.668 ----- ----- -2.706 ----- -0.361 RESID 41 (Q): -0.332 -0.266 ----- -2.727 -0.755 0.115 RESID 42 (N): -2.025 -0.001 ----- -2.239 -3.377 0.040 RESID 43 (P): ----- -0.134 ----- ----- ----- ----- RESID 44 (T): -3.926 -0.167 ----- -3.433 0.595 0.457 RESID 45 (E): -7.315 -0.029 ----- -2.867 -3.475 0.455 RESID 46 (A): -0.731 -0.195 ----- -2.420 -3.037 -0.334 RESID 47 (E): 1.281 -0.302 ----- -2.029 -3.278 -0.949 RESID 48 (L): 3.523 -0.428 ----- -2.182 -2.743 0.463 RESID 49 (Q): 0.569 -0.137 ----- -2.668 -0.556 0.046 RESID 50 (D): 0.062 -0.330 ----- -1.585 -3.530 0.279 RESID 51 (M): 3.010 -0.520 ----- -1.803 -4.442 -0.036 RESID 52 (I): -3.490 -0.363 ----- -3.385 -3.280 -0.493 RESID 53 (N): -0.455 -0.357 ----- -3.312 -3.256 0.612 RESID 54 (E): 0.318 -0.336 ----- -1.941 -3.964 -0.784 RESID 55 (V): -3.262 0.049 ----- -3.595 -1.813 -0.647 RESID 56 (D): 0.070 -0.233 ----- -1.818 -1.324 -1.010 RESID 57 (A): 7.429 -0.077 ----- -3.253 -2.225 0.098 RESID 58 (D): -3.245 -0.231 ----- -2.996 -4.327 -0.254 RESID 59 (G): -0.378 ----- ----- -1.847 ----- -0.392 RESID 60 (N): -2.476 -0.302 ----- -3.547 -2.376 -0.529 RESID 61 (G): 6.625 ----- ----- -3.417 ----- 1.871 RESID 62 (T): -4.627 0.097 ----- -3.855 ----- -0.234 RESID 63 (I): 1.802 0.543 ----- -2.198 -4.022 0.497 RESID 64 (D): 1.457 0.012 ----- -3.951 -6.197 0.129 RESID 65 (F): -0.206 -0.456 ----- -2.612 -4.324 -0.027 RESID 67 (E): 1.548 -0.357 ----- -1.458 -2.498 -0.952 RESID 68 (F): 2.386 -0.491 ----- -2.735 -2.054 1.146 RESID 69 (L): 2.461 -0.949 ----- -1.584 -3.257 0.269 RESID 70 (T): 4.804 -0.484 ----- -1.072 -3.277 -0.481 RESID 71 (M): 2.496 -0.481 ----- -1.143 -1.812 0.387 RESID 72 (M): -2.212 -0.516 ----- -2.230 -2.962 0.366 RESID 73 (A): -1.554 -0.184 ----- -2.968 -2.806 0.649 RESID 74 (R): -0.821 -0.194 ----- -2.168 -2.117 -0.459 RESID 75 (K): -0.044 -0.274 ----- -3.872 -6.593 -0.328 RESID 76 (M): -2.338 -0.187 ----- -1.682 -2.228 -0.317 RESID 77 (K): -1.795 -0.217 ----- -1.796 -2.108 -0.461 RESID 78 (D): 2.310 -0.022 ----- -5.054 ----- -0.795 RESID 79 (T): -0.678 -0.189 ----- -2.920 -0.359 -0.515 RESID 80 (D): 0.107 -0.449 ----- -3.367 -4.558 0.482 RESID 81 (S): -2.271 -0.288 ----- -1.821 -2.885 -0.277 RESID 82 (E): 0.826 -0.378 ----- -1.518 0.159 -0.217 RESID 83 (E): 1.053 -0.180 ----- -3.010 0.039 -0.830 RESID 84 (E): 1.527 -0.333 ----- -1.315 -3.886 0.351 RESID 85 (I): 2.658 -0.326 ----- -0.486 -4.108 0.655 RESID 86 (R): 3.224 -0.184 ----- -1.712 -2.956 -0.477 RESID 87 (E): -1.723 -0.364 ----- -1.431 -3.531 0.196 RESID 88 (A): 0.358 -0.724 ----- -0.341 -4.881 0.274 RESID 89 (F): -3.376 -1.332 ----- -2.377 -3.479 0.392 RESID 90 (R): -1.340 -0.715 ----- -2.322 -2.265 -0.207 RESID 91 (V): 1.279 -0.696 ----- -1.661 -3.450 -0.293 RESID 92 (F): -6.735 -0.328 ----- -0.967 -1.868 -0.637 RESID 93 (D): -2.000 0.025 ----- -4.350 -5.305 -0.420 RESID 94 (K): 1.808 -0.266 ----- -2.799 -0.898 -0.753 RESID 95 (D): -2.266 -0.144 ----- -3.837 -5.118 0.163 RESID 96 (G): -0.982 ----- ----- -0.755 ----- -0.875 RESID 97 (N): 1.172 -0.427 ----- -2.689 -3.771 0.034 RESID 98 (G): 5.004 ----- ----- -3.561 ----- 2.152 RESID 99 (Y): -2.569 -0.118 ----- -2.966 -1.971 -0.126 RESID 100 (I): 5.046 0.228 ----- -2.079 -3.837 0.821 RESID 101 (S): -0.285 0.275 ----- -5.273 -0.226 0.318 RESID 102 (A): -3.355 -0.482 ----- -1.689 -3.591 0.564 RESID 103 (A): -1.281 -0.542 ----- -0.283 -2.259 -0.193 RESID 104 (E): 0.295 -0.192 ----- -2.304 -2.279 0.199 RESID 105 (L): 0.764 0.055 ----- -1.727 -1.206 0.517 RESID 106 (R): 0.491 -0.151 ----- -1.635 1.031 0.582 RESID 107 (H): 0.647 -0.558 ----- -2.656 -3.513 0.659 RESID 108 (V): -0.936 -0.281 ----- -1.843 -2.716 -1.139 RESID 109 (M): -2.404 0.031 ----- -2.985 -1.464 -0.228 RESID 110 (T): 3.449 -0.221 ----- -1.474 -1.884 1.075 RESID 111 (N): 5.580 -0.272 ----- -1.591 -2.453 -0.311 RESID 112 (L): -0.649 -0.117 ----- -2.028 -2.510 0.091 RESID 113 (G): 1.673 ----- ----- -2.395 ----- 0.198 RESID 114 (E): 0.917 -0.282 ----- -1.739 -3.652 0.279 RESID 115 (K): -1.515 -0.128 ----- -3.991 -0.569 -0.097 RESID 116 (L): 1.278 -0.118 ----- -2.415 -1.417 0.200 RESID 117 (T): 0.782 -0.107 ----- -2.859 -1.845 0.850 RESID 118 (D): 0.670 -0.175 ----- -2.790 -3.838 0.166 RESID 119 (E): 1.412 -0.029 ----- -2.053 -2.965 -0.121 RESID 120 (E): 1.188 -0.292 ----- -2.310 -3.922 -0.082 RESID 121 (V): 4.999 -0.475 ----- -1.225 -2.438 0.711 RESID 122 (D): -0.897 -0.157 ----- -3.327 -3.316 -0.769 RESID 123 (E): 0.349 -0.247 ----- -2.330 -3.479 0.200 RESID 124 (M): 2.026 -0.410 ----- -1.876 -4.153 0.019 RESID 125 (I): 5.377 -0.891 ----- -2.157 -5.580 -0.316 RESID 126 (R): -2.163 -0.206 ----- -2.928 -0.817 -0.313 RESID 127 (E): -0.546 -0.265 ----- -1.917 -3.445 0.052 RESID 128 (A): -3.733 0.064 ----- -4.089 0.327 -0.724 RESID 129 (D): -1.114 -0.540 ----- -1.192 -4.056 -0.072 RESID 130 (I): 5.985 -0.338 ----- -2.229 -1.990 -0.436 RESID 131 (D): -2.961 -0.368 ----- -2.370 -3.905 0.340 RESID 132 (G): 0.062 ----- ----- -1.258 ----- -0.131 RESID 133 (D): 0.256 -0.254 ----- -3.260 -3.888 -0.464 RESID 134 (G): 4.435 ----- ----- -2.216 ----- 1.413 RESID 135 (Q): -1.777 -0.750 ----- -4.097 -3.543 0.053 RESID 136 (V): 4.138 0.630 ----- -1.759 -1.593 -0.075 RESID 137 (N): 3.041 0.321 ----- -3.792 -3.532 0.848 RESID 138 (Y): 1.063 -1.202 ----- -1.141 -0.290 0.310 RESID 139 (E): -0.520 -0.464 ----- -1.253 -2.755 0.415 RESID 140 (E): 0.485 -0.241 ----- -2.810 -3.383 0.988 RESID 141 (F): 4.180 -0.415 ----- -0.935 -1.323 1.070 RESID 142 (V): 2.923 -0.664 ----- -0.426 -2.531 1.405 RESID 143 (Q): 0.359 -0.304 ----- -2.229 -3.058 -0.000 RESID 144 (M): 3.851 -0.425 ----- -0.010 -4.115 -0.014 RESID 145 (M): -3.368 -0.258 ----- -4.668 -3.013 0.049 RESID 146 (T): -5.877 0.074 ----- -4.880 -1.169 -0.140 RESID 147 (A): 4.309 -0.505 ----- -0.793 -3.843 -0.058 DATA CS_STAT_INFO N RMS: 2.892 ppm Count: 144 Average Difference: -0.375 +/- 2.877 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 155 Average Difference: 0.229 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.638 ppm Count: 143 Average Difference: 2.311 +/- 1.277 ppm DATA CS_STAT_INFO CB RMS: 3.092 ppm Count: 129 Average Difference: 2.679 +/- 1.551 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 144 Average Difference: -0.060 +/- 0.614 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.378 120.378 120.009 0.369 RESID 2 (D): HA 4.585 4.585 4.472 0.113 RESID 2 (D): CA 51.960 51.960 54.556 -2.596 RESID 2 (D): H 8.506 8.506 8.542 -0.036 RESID 3 (Q): N 119.707 119.707 119.882 -0.175 RESID 3 (Q): HA 4.212 4.212 4.635 -0.423 RESID 3 (Q): CA 52.735 52.735 55.340 -2.605 RESID 3 (Q): CB 31.074 31.074 31.562 -0.488 RESID 3 (Q): H 8.208 8.208 8.466 -0.258 RESID 4 (L): N 123.069 123.069 123.310 -0.241 RESID 4 (L): HA 4.140 4.140 4.789 -0.649 RESID 4 (L): CA 51.658 51.658 55.360 -3.702 RESID 4 (L): CB 39.624 39.624 42.326 -2.702 RESID 4 (L): H 8.181 8.181 8.604 -0.423 RESID 5 (T): N 112.909 112.909 112.705 0.204 RESID 5 (T): HA 4.322 4.322 4.261 0.061 RESID 5 (T): CA 57.687 57.687 64.525 -6.838 RESID 5 (T): CB 68.580 68.580 68.793 -0.213 RESID 5 (T): H 8.607 8.607 7.881 0.726 RESID 6 (E): N 120.224 120.224 120.532 -0.308 RESID 6 (E): HA 3.825 3.825 4.168 -0.343 RESID 6 (E): CA 57.247 57.247 59.269 -2.022 RESID 6 (E): CB 29.136 29.136 29.511 -0.375 RESID 6 (E): H 8.877 8.877 8.418 0.459 RESID 7 (E): N 119.350 119.350 118.034 1.316 RESID 7 (E): HA 3.917 3.917 4.169 -0.252 RESID 7 (E): CA 57.198 57.198 59.261 -2.063 RESID 7 (E): CB 26.274 26.274 29.214 -2.940 RESID 7 (E): H 8.524 8.524 8.656 -0.132 RESID 8 (Q): N 119.917 119.917 116.849 3.068 RESID 8 (Q): HA 3.903 3.903 4.188 -0.285 RESID 8 (Q): CA 55.976 55.976 58.031 -2.055 RESID 8 (Q): CB 26.400 26.400 28.940 -2.540 RESID 8 (Q): H 7.603 7.603 8.026 -0.423 RESID 9 (I): N 119.503 119.503 117.832 1.671 RESID 9 (I): HA 3.639 3.639 4.409 -0.770 RESID 9 (I): CA 63.796 63.796 61.139 2.657 RESID 9 (I): CB 35.178 35.178 38.609 -3.431 RESID 9 (I): H 8.260 8.260 7.472 0.788 RESID 10 (A): N 121.044 121.044 123.361 -2.317 RESID 10 (A): HA 3.961 3.961 4.160 -0.199 RESID 10 (A): CA 52.702 52.702 55.154 -2.452 RESID 10 (A): CB 15.114 15.114 18.334 -3.220 RESID 10 (A): H 7.840 7.840 8.532 -0.692 RESID 11 (E): N 119.113 119.113 118.483 0.630 RESID 11 (E): HA 3.908 3.908 4.331 -0.423 RESID 11 (E): CA 56.563 56.563 58.127 -1.564 RESID 11 (E): CB 26.400 26.400 29.611 -3.211 RESID 11 (E): H 7.635 7.635 8.124 -0.489 RESID 12 (F): N 119.574 119.574 119.765 -0.191 RESID 12 (F): HA 4.786 4.786 4.371 0.415 RESID 12 (F): CA 56.954 56.954 62.283 -5.329 RESID 12 (F): CB 35.064 35.064 39.514 -4.450 RESID 12 (F): H 8.441 8.441 7.883 0.558 RESID 13 (K): N 123.454 123.454 118.191 5.263 RESID 13 (K): HA 3.903 3.903 4.372 -0.469 RESID 13 (K): CA 57.296 57.296 57.976 -0.680 RESID 13 (K): CB 29.592 29.592 32.098 -2.506 RESID 13 (K): H 9.103 9.103 7.960 1.143 RESID 14 (E): N 119.525 119.525 116.394 3.131 RESID 14 (E): HA 3.911 3.911 4.437 -0.526 RESID 14 (E): CA 56.465 56.465 57.938 -1.473 RESID 14 (E): CB 26.502 26.502 30.454 -3.953 RESID 14 (E): H 7.667 7.667 8.031 -0.364 RESID 15 (A): N 121.983 121.983 122.958 -0.975 RESID 15 (A): HA 3.961 3.961 4.216 -0.255 RESID 15 (A): CA 52.751 52.751 54.879 -2.128 RESID 15 (A): CB 15.228 15.228 18.936 -3.708 RESID 15 (A): H 7.816 7.816 8.111 -0.295 RESID 16 (F): N 118.874 118.874 119.399 -0.525 RESID 16 (F): HA 3.095 3.095 4.330 -1.235 RESID 16 (F): CA 59.544 59.544 61.372 -1.828 RESID 16 (F): CB 36.774 36.774 39.443 -2.669 RESID 16 (F): H 8.764 8.764 8.815 -0.051 RESID 17 (S): N 111.578 111.578 114.103 -2.525 RESID 17 (S): HA 3.979 3.979 4.306 -0.327 RESID 17 (S): CA 58.567 58.567 60.299 -1.732 RESID 17 (S): CB 60.600 60.600 62.950 -2.350 RESID 17 (S): H 7.825 7.825 8.653 -0.828 RESID 18 (L): N 121.167 121.167 119.279 1.888 RESID 18 (L): HA 3.947 3.947 4.041 -0.094 RESID 18 (L): CA 54.608 54.608 56.910 -2.302 RESID 18 (L): CB 39.638 39.638 42.235 -2.597 RESID 18 (L): H 7.240 7.240 7.160 0.080 RESID 19 (F): N 114.405 114.405 114.296 0.109 RESID 19 (F): HA 3.911 3.911 4.381 -0.470 RESID 19 (F): CA 57.247 57.247 59.131 -1.884 RESID 19 (F): CB 33.810 33.810 39.811 -6.001 RESID 19 (F): H 7.090 7.090 7.353 -0.263 RESID 20 (D): N 115.823 115.823 120.368 -4.545 RESID 20 (D): HA 4.476 4.476 4.588 -0.112 RESID 20 (D): CA 49.476 49.476 54.548 -5.072 RESID 20 (D): CB 36.782 36.782 39.541 -2.759 RESID 20 (D): H 7.662 7.662 8.140 -0.478 RESID 21 (K): N 124.906 124.906 124.028 0.878 RESID 21 (K): HA 3.786 3.786 4.105 -0.319 RESID 21 (K): CA 56.025 56.025 58.280 -2.255 RESID 21 (K): CB 29.700 29.700 32.363 -2.663 RESID 21 (K): H 7.539 7.539 8.272 -0.733 RESID 22 (D): N 113.550 113.550 118.177 -4.627 RESID 22 (D): HA 4.431 4.431 4.609 -0.178 RESID 22 (D): CA 49.965 49.965 55.377 -5.412 RESID 22 (D): CB 36.774 36.774 41.384 -4.610 RESID 22 (D): H 7.965 7.965 7.783 0.182 RESID 23 (G): N 109.354 109.354 108.167 1.187 RESID 23 (G): CA 44.442 44.442 45.798 -1.357 RESID 23 (G): H 7.606 7.606 8.727 -1.121 RESID 24 (D): N 120.643 120.643 121.035 -0.392 RESID 24 (D): HA 4.355 4.355 4.768 -0.413 RESID 24 (D): CA 51.040 51.040 54.165 -3.125 RESID 24 (D): CB 37.686 37.686 41.081 -3.395 RESID 24 (D): H 8.266 8.266 8.456 -0.190 RESID 25 (G): N 113.205 113.205 107.410 5.795 RESID 25 (G): CA 42.683 42.683 45.293 -2.610 RESID 25 (G): H 10.545 10.545 8.121 2.424 RESID 26 (T): N 112.852 112.852 109.868 2.984 RESID 26 (T): HA 5.170 5.170 4.761 0.409 RESID 26 (T): CA 56.954 56.954 60.198 -3.244 RESID 26 (T): CB 69.948 69.948 71.609 -1.661 RESID 26 (T): H 8.020 8.020 7.676 0.344 RESID 27 (I): N 127.005 127.005 118.390 8.615 RESID 27 (I): HA 3.827 3.827 4.420 -0.593 RESID 27 (I): CA 57.931 57.931 59.392 -1.461 RESID 27 (I): CB 37.230 37.230 38.880 -1.650 RESID 27 (I): H 9.689 9.689 7.922 1.767 RESID 28 (T): N 116.439 116.439 120.022 -3.583 RESID 28 (T): HA 4.642 4.642 4.211 0.431 RESID 28 (T): CA 56.612 56.612 62.764 -6.152 RESID 28 (T): CB 69.606 69.606 69.417 0.189 RESID 28 (T): H 8.275 8.275 8.409 -0.134 RESID 29 (T): N 113.287 113.287 116.811 -3.524 RESID 29 (T): HA 3.635 3.635 4.160 -0.525 RESID 29 (T): CA 63.845 63.845 62.427 1.418 RESID 29 (T): CB 65.616 65.616 68.934 -3.318 RESID 29 (T): H 9.054 9.054 8.620 0.434 RESID 30 (K): N 121.230 121.230 120.405 0.825 RESID 30 (K): HA 3.903 3.903 4.244 -0.341 RESID 30 (K): CA 56.465 56.465 58.605 -2.139 RESID 30 (K): CB 29.700 29.700 32.374 -2.674 RESID 30 (K): H 7.578 7.578 8.057 -0.479 RESID 31 (E): N 122.002 122.002 118.467 3.535 RESID 31 (E): HA 3.863 3.863 4.281 -0.418 RESID 31 (E): CA 57.149 57.149 57.236 -0.087 RESID 31 (E): CB 26.058 26.058 28.531 -2.473 RESID 31 (E): H 7.712 7.712 8.578 -0.866 RESID 32 (L): N 119.130 119.130 117.302 1.828 RESID 32 (L): HA 3.925 3.925 4.061 -0.136 RESID 32 (L): CA 55.529 55.529 56.585 -1.056 RESID 32 (L): CB 39.981 39.981 39.863 0.118 RESID 32 (L): H 8.509 8.509 7.532 0.977 RESID 33 (G): N 103.747 103.747 104.389 -0.642 RESID 33 (G): CA 45.664 45.664 45.755 -0.091 RESID 33 (G): H 8.388 8.388 8.256 0.132 RESID 34 (T): N 117.487 117.487 115.920 1.567 RESID 34 (T): HA 3.795 3.795 4.515 -0.720 RESID 34 (T): CA 64.285 64.285 63.461 0.824 RESID 34 (T): CB 66.186 66.186 68.868 -2.682 RESID 34 (T): H 7.935 7.935 7.616 0.319 RESID 35 (V): N 120.287 120.287 120.449 -0.162 RESID 35 (V): H 7.089 7.089 7.433 -0.344 RESID 36 (M): N 117.816 117.816 118.041 -0.225 RESID 36 (M): HA 3.911 3.911 4.296 -0.385 RESID 36 (M): CA 57.101 57.101 57.212 -0.111 RESID 36 (M): CB 29.929 29.929 32.648 -2.719 RESID 36 (M): H 8.318 8.318 8.125 0.193 RESID 37 (R): N 117.706 117.706 118.771 -1.065 RESID 37 (R): HA 4.698 4.698 4.148 0.550 RESID 37 (R): CA 56.172 56.172 57.677 -1.505 RESID 37 (R): CB 27.084 27.084 30.698 -3.614 RESID 37 (R): H 8.233 8.233 7.548 0.685 RESID 38 (S): N 118.974 118.974 110.677 8.297 RESID 38 (S): HA 4.187 4.187 4.175 0.012 RESID 38 (S): CA 59.251 59.251 60.035 -0.784 RESID 38 (S): CB 67.782 67.782 61.887 5.895 RESID 38 (S): H 7.874 7.874 8.781 -0.907 RESID 39 (L): N 118.835 118.835 121.873 -3.038 RESID 39 (L): HA 4.139 4.139 4.450 -0.311 RESID 39 (L): CA 51.333 51.333 54.712 -3.380 RESID 39 (L): CB 39.638 39.638 42.492 -2.854 RESID 39 (L): H 7.248 7.248 7.068 0.180 RESID 40 (G): N 104.990 104.990 105.890 -0.900 RESID 40 (G): CA 42.878 42.878 45.651 -2.773 RESID 40 (G): H 7.471 7.471 8.363 -0.892 RESID 41 (Q): N 118.032 118.032 118.737 -0.705 RESID 41 (Q): HA 4.370 4.370 4.601 -0.231 RESID 41 (Q): CA 51.187 51.187 54.806 -3.619 RESID 41 (Q): CB 30.618 30.618 31.099 -0.481 RESID 41 (Q): H 7.860 7.860 8.124 -0.264 RESID 42 (N): N 115.671 115.671 116.325 -0.654 RESID 42 (N): HA 5.094 5.094 5.055 0.039 RESID 42 (N): CA 48.694 48.694 50.905 -2.211 RESID 42 (N): CB 36.554 36.554 40.615 -4.061 RESID 42 (N): H 8.561 8.561 8.329 0.232 RESID 43 (P): HA 4.711 4.711 4.637 0.074 RESID 44 (T): N 113.509 113.509 116.013 -2.504 RESID 44 (T): HA 4.321 4.321 4.561 -0.240 RESID 44 (T): CA 57.638 57.638 60.049 -2.411 RESID 44 (T): CB 68.466 68.466 69.576 -1.110 RESID 44 (T): H 8.882 8.882 8.256 0.626 RESID 45 (E): N 120.506 120.506 127.756 -7.250 RESID 45 (E): HA 3.880 3.880 3.832 0.048 RESID 45 (E): CA 57.101 57.101 60.050 -2.949 RESID 45 (E): CB 26.274 26.274 29.784 -3.510 RESID 45 (E): H 8.662 8.662 8.880 -0.218 RESID 46 (A): N 120.586 120.586 118.426 2.160 RESID 46 (A): HA 3.925 3.925 4.132 -0.207 RESID 46 (A): CA 52.311 52.311 54.270 -1.959 RESID 46 (A): CB 15.080 15.080 18.538 -3.458 RESID 46 (A): H 8.139 8.139 8.383 -0.244 RESID 47 (E): N 118.171 118.171 118.570 -0.399 RESID 47 (E): HA 3.876 3.876 4.100 -0.224 RESID 47 (E): CA 56.270 56.270 58.830 -2.560 RESID 47 (E): CB 26.286 26.286 30.135 -3.849 RESID 47 (E): H 7.597 7.597 7.567 0.030 RESID 48 (L): N 120.228 120.228 116.190 4.038 RESID 48 (L): HA 3.927 3.927 4.074 -0.147 RESID 48 (L): CA 55.048 55.048 58.057 -3.009 RESID 48 (L): CB 39.981 39.981 40.220 -0.239 RESID 48 (L): H 7.848 7.848 7.544 0.304 RESID 49 (Q): N 117.910 117.910 118.880 -0.970 RESID 49 (Q): HA 3.901 3.901 4.083 -0.182 RESID 49 (Q): CA 55.732 55.732 58.731 -2.999 RESID 49 (Q): CB 27.882 27.882 28.433 -0.551 RESID 49 (Q): H 8.037 8.037 7.843 0.194 RESID 50 (D): N 119.284 119.284 118.884 0.400 RESID 50 (D): HA 4.157 4.157 4.546 -0.389 RESID 50 (D): CA 54.706 54.706 56.580 -1.874 RESID 50 (D): CB 37.572 37.572 40.809 -3.237 RESID 50 (D): H 8.010 8.010 7.894 0.116 RESID 51 (M): N 119.245 119.245 117.243 2.002 RESID 51 (M): HA 3.923 3.923 4.585 -0.662 RESID 51 (M): CA 56.563 56.563 56.684 -0.121 RESID 51 (M): CB 29.478 29.478 34.398 -4.920 RESID 51 (M): H 7.614 7.614 7.393 0.221 RESID 52 (I): N 117.584 117.584 120.468 -2.884 RESID 52 (I): HA 3.328 3.328 3.756 -0.428 RESID 52 (I): CA 61.890 61.890 64.931 -3.041 RESID 52 (I): CB 34.494 34.494 37.842 -3.348 RESID 52 (I): H 7.514 7.514 8.993 -1.479 RESID 53 (N): N 117.126 117.126 117.027 0.099 RESID 53 (N): HA 4.222 4.222 4.480 -0.258 RESID 53 (N): CA 53.093 53.093 56.371 -3.278 RESID 53 (N): CB 35.292 35.292 38.853 -3.561 RESID 53 (N): H 8.418 8.418 7.682 0.736 RESID 54 (E): N 116.380 116.380 117.659 -1.279 RESID 54 (E): HA 3.903 3.903 4.208 -0.305 RESID 54 (E): CA 56.123 56.123 58.455 -2.332 RESID 54 (E): CB 26.400 26.400 30.150 -3.750 RESID 54 (E): H 7.466 7.466 8.045 -0.579 RESID 55 (V): N 108.622 108.622 113.626 -5.004 RESID 55 (V): HA 4.314 4.314 4.203 0.111 RESID 55 (V): CA 58.176 58.176 63.467 -5.291 RESID 55 (V): CB 30.162 30.162 31.968 -1.806 RESID 55 (V): H 7.044 7.044 7.627 -0.583 RESID 56 (D): N 121.430 121.430 122.419 -0.989 RESID 56 (D): HA 4.390 4.390 4.973 -0.583 RESID 56 (D): CA 50.991 50.991 53.181 -2.190 RESID 56 (D): CB 36.896 36.896 39.350 -2.454 RESID 56 (D): H 7.561 7.561 7.865 -0.304 RESID 57 (A): N 131.840 131.840 125.442 6.398 RESID 57 (A): HA 4.053 4.053 4.194 -0.141 RESID 57 (A): CA 51.480 51.480 54.181 -2.701 RESID 57 (A): CB 16.793 16.793 19.108 -2.314 RESID 57 (A): H 8.357 8.357 8.458 -0.101 RESID 58 (D): N 113.565 113.565 118.187 -4.622 RESID 58 (D): HA 4.490 4.490 4.648 -0.158 RESID 58 (D): CA 49.916 49.916 53.764 -3.848 RESID 58 (D): CB 36.774 36.774 41.455 -4.681 RESID 58 (D): H 7.985 7.985 7.834 0.151 RESID 59 (G): N 108.187 108.187 108.743 -0.556 RESID 59 (G): CA 44.491 44.491 45.846 -1.355 RESID 59 (G): H 7.424 7.424 8.240 -0.816 RESID 60 (N): N 118.065 118.065 124.495 -6.430 RESID 60 (N): HA 4.446 4.446 4.690 -0.244 RESID 60 (N): CA 49.769 49.769 53.166 -3.397 RESID 60 (N): CB 36.554 36.554 39.316 -2.762 RESID 60 (N): H 7.919 7.919 9.544 -1.625 RESID 61 (G): N 113.247 113.247 108.324 4.923 RESID 61 (G): CA 42.878 42.878 47.041 -4.163 RESID 61 (G): H 10.485 10.485 8.108 2.377 RESID 62 (T): N 108.699 108.699 111.319 -2.620 RESID 62 (T): HA 4.580 4.580 4.358 0.222 RESID 62 (T): CA 56.661 56.661 60.505 -3.844 RESID 62 (T): H 7.511 7.511 7.384 0.127 RESID 63 (I): N 122.834 122.834 119.827 3.007 RESID 63 (I): HA 5.054 5.054 4.506 0.548 RESID 63 (I): CA 57.101 57.101 59.515 -2.414 RESID 63 (I): CB 37.344 37.344 40.911 -3.567 RESID 63 (I): H 8.741 8.741 8.023 0.718 RESID 64 (D): N 127.818 127.818 118.758 9.060 RESID 64 (D): HA 5.238 5.238 5.176 0.062 RESID 64 (D): CA 49.378 49.378 51.860 -2.482 RESID 64 (D): CB 36.782 36.782 43.967 -7.185 RESID 64 (D): H 8.702 8.702 8.265 0.437 RESID 65 (F): N 118.653 118.653 120.147 -1.494 RESID 65 (F): HA 3.861 3.861 4.402 -0.541 RESID 65 (F): CA 60.717 60.717 63.511 -2.795 RESID 65 (F): CB 33.126 33.126 37.254 -4.128 RESID 65 (F): H 8.847 8.847 8.944 -0.097 RESID 67 (E): N 117.631 117.631 117.767 -0.136 RESID 67 (E): HA 3.903 3.903 4.074 -0.171 RESID 67 (E): CA 56.337 56.337 59.100 -2.763 RESID 67 (E): CB 26.045 26.045 29.306 -3.261 RESID 67 (E): H 7.940 7.940 8.626 -0.686 RESID 68 (F): N 123.289 123.289 119.493 3.796 RESID 68 (F): HA 3.840 3.840 4.333 -0.493 RESID 68 (F): CA 58.727 58.727 60.029 -1.302 RESID 68 (F): CB 37.572 37.572 39.272 -1.700 RESID 68 (F): H 8.757 8.757 7.676 1.081 RESID 69 (L): N 118.867 118.867 117.414 1.453 RESID 69 (L): HA 3.245 3.245 3.967 -0.722 RESID 69 (L): CA 55.158 55.158 57.450 -2.292 RESID 69 (L): CB 38.256 38.256 41.546 -3.290 RESID 69 (L): H 8.403 8.403 8.080 0.323 RESID 70 (T): N 116.302 116.302 110.490 5.812 RESID 70 (T): HA 3.624 3.624 3.985 -0.361 RESID 70 (T): CA 63.843 63.843 65.249 -1.405 RESID 70 (T): CB 65.502 65.502 68.784 -3.282 RESID 70 (T): H 7.540 7.540 7.330 0.210 RESID 71 (M): N 121.710 121.710 121.314 0.396 RESID 71 (M): HA 3.903 3.903 4.234 -0.331 RESID 71 (M): CA 56.303 56.303 57.861 -1.558 RESID 71 (M): CB 29.706 29.706 31.784 -2.078 RESID 71 (M): H 7.723 7.723 7.498 0.225 RESID 72 (M): N 116.535 116.535 117.824 -1.289 RESID 72 (M): HA 3.773 3.773 4.254 -0.481 RESID 72 (M): CA 53.307 53.307 56.839 -3.532 RESID 72 (M): CB 28.787 28.787 31.810 -3.023 RESID 72 (M): H 7.982 7.982 7.388 0.594 RESID 73 (A): N 121.584 121.584 123.644 -2.060 RESID 73 (A): HA 3.880 3.880 4.011 -0.131 RESID 73 (A): CA 52.095 52.095 54.786 -2.691 RESID 73 (A): CB 15.342 15.342 18.038 -2.696 RESID 73 (A): H 8.074 8.074 7.531 0.543 RESID 74 (R): N 115.784 115.784 116.357 -0.573 RESID 74 (R): HA 3.903 3.903 4.148 -0.245 RESID 74 (R): CA 55.731 55.731 57.960 -2.229 RESID 74 (R): CB 27.987 27.987 30.204 -2.217 RESID 74 (R): H 7.358 7.358 7.646 -0.288 RESID 75 (K): N 117.245 117.245 117.832 -0.587 RESID 75 (K): HA 3.949 3.949 4.261 -0.312 RESID 75 (K): CA 53.947 53.947 57.283 -3.336 RESID 75 (K): CB 26.400 26.400 32.380 -5.980 RESID 75 (K): H 7.640 7.640 7.548 0.092 RESID 76 (M): N 117.971 117.971 120.103 -2.132 RESID 76 (M): HA 4.242 4.242 4.395 -0.153 RESID 76 (M): CA 53.947 53.947 54.871 -0.924 RESID 76 (M): CB 29.478 29.478 31.629 -2.151 RESID 76 (M): H 7.794 7.794 7.761 0.033 RESID 77 (K): N 119.902 119.902 121.935 -2.033 RESID 77 (K): HA 4.152 4.152 4.378 -0.226 RESID 77 (K): CA 54.283 54.283 56.095 -1.812 RESID 77 (K): CB 29.478 29.478 30.723 -1.245 RESID 77 (K): H 7.622 7.622 7.453 0.169 RESID 78 (D): N 119.146 119.146 121.368 -2.222 RESID 78 (D): HA 4.243 4.243 4.374 -0.131 RESID 78 (D): CA 52.061 52.061 54.993 -2.932 RESID 78 (D): H 7.991 7.991 8.359 -0.368 RESID 79 (T): N 112.750 112.750 111.449 1.301 RESID 79 (T): HA 4.170 4.170 4.317 -0.147 RESID 79 (T): CA 59.030 59.030 62.093 -3.063 RESID 79 (T): CB 67.668 67.668 69.824 -2.156 RESID 79 (T): H 7.587 7.587 7.836 -0.249 RESID 80 (D): N 122.888 122.888 123.291 -0.403 RESID 80 (D): HA 4.371 4.371 4.764 -0.393 RESID 80 (D): CA 50.850 50.850 54.313 -3.463 RESID 80 (D): CB 37.353 37.353 42.488 -5.135 RESID 80 (D): H 8.354 8.354 8.618 -0.264 RESID 81 (S): N 117.571 117.571 115.451 2.120 RESID 81 (S): HA 4.115 4.115 4.339 -0.224 RESID 81 (S): CA 57.717 57.717 61.090 -3.373 RESID 81 (S): CB 60.884 60.884 63.723 -2.839 RESID 81 (S): H 8.232 8.232 8.587 -0.355 RESID 82 (E): N 121.860 121.860 121.635 0.225 RESID 82 (E): HA 3.883 3.883 4.127 -0.244 RESID 82 (E): CA 56.707 56.707 59.774 -3.067 RESID 82 (E): CB 29.592 29.592 29.009 0.583 RESID 82 (E): H 8.364 8.364 8.796 -0.432 RESID 83 (E): N 119.398 119.398 117.369 2.029 RESID 83 (E): HA 3.883 3.883 4.136 -0.253 RESID 83 (E): CA 56.606 56.606 59.350 -2.744 RESID 83 (E): CB 29.364 29.364 29.316 0.048 RESID 83 (E): H 8.032 8.032 8.953 -0.921 RESID 84 (E): N 118.279 118.279 119.218 -0.939 RESID 84 (E): HA 3.871 3.871 4.204 -0.333 RESID 84 (E): CA 56.606 56.606 58.434 -1.828 RESID 84 (E): CB 25.817 25.817 29.662 -3.845 RESID 84 (E): H 8.153 8.153 7.733 0.420 RESID 85 (I): N 120.970 120.970 120.316 0.654 RESID 85 (I): HA 3.612 3.612 3.970 -0.358 RESID 85 (I): CA 63.439 63.439 64.147 -0.708 RESID 85 (I): CB 34.608 34.608 38.456 -3.848 RESID 85 (I): H 7.927 7.927 8.047 -0.120 RESID 86 (R): N 121.766 121.766 118.548 3.218 RESID 86 (R): HA 4.008 4.008 4.189 -0.181 RESID 86 (R): CA 57.515 57.515 59.375 -1.860 RESID 86 (R): CB 26.856 26.856 30.297 -3.441 RESID 86 (R): H 8.233 8.233 8.497 -0.264 RESID 87 (E): N 118.369 118.369 118.892 -0.523 RESID 87 (E): HA 3.902 3.902 4.233 -0.331 RESID 87 (E): CA 56.606 56.606 58.025 -1.419 RESID 87 (E): CB 25.817 25.817 29.414 -3.597 RESID 87 (E): H 8.156 8.156 7.811 0.345 RESID 88 (A): N 120.337 120.337 119.971 0.366 RESID 88 (A): HA 3.949 3.949 4.585 -0.636 RESID 88 (A): CA 52.263 52.263 52.555 -0.292 RESID 88 (A): CB 15.080 15.080 20.005 -4.925 RESID 88 (A): H 7.877 7.877 7.554 0.323 RESID 89 (F): N 118.191 118.191 120.358 -2.167 RESID 89 (F): HA 3.115 3.115 4.306 -1.191 RESID 89 (F): CA 59.703 59.703 60.901 -1.198 RESID 89 (F): CB 36.774 36.774 39.826 -3.052 RESID 89 (F): H 8.459 8.459 7.739 0.720 RESID 90 (R): N 115.953 115.953 116.940 -0.987 RESID 90 (R): HA 3.905 3.905 4.702 -0.797 RESID 90 (R): CA 56.168 56.168 57.096 -0.928 RESID 90 (R): CB 27.654 27.654 29.328 -1.674 RESID 90 (R): H 7.764 7.764 7.979 -0.215 RESID 91 (V): N 118.202 118.202 116.906 1.296 RESID 91 (V): HA 3.285 3.285 3.810 -0.525 RESID 91 (V): CA 63.357 63.357 64.708 -1.351 RESID 91 (V): CB 28.444 28.444 31.819 -3.375 RESID 91 (V): H 7.229 7.229 7.594 -0.365 RESID 92 (F): N 112.447 112.447 120.083 -7.636 RESID 92 (F): HA 3.945 3.945 4.312 -0.367 RESID 92 (F): CA 58.029 58.029 59.249 -1.220 RESID 92 (F): CB 38.838 38.838 40.739 -1.901 RESID 92 (F): H 6.699 6.699 7.609 -0.910 RESID 93 (D): N 116.461 116.461 118.170 -1.709 RESID 93 (D): HA 4.476 4.476 4.494 -0.018 RESID 93 (D): CA 49.525 49.525 54.443 -4.918 RESID 93 (D): CB 35.183 35.183 40.572 -5.389 RESID 93 (D): H 7.881 7.881 8.311 -0.430 RESID 94 (K): N 125.494 125.494 123.607 1.887 RESID 94 (K): HA 3.668 3.668 4.009 -0.341 RESID 94 (K): CA 55.976 55.976 58.738 -2.762 RESID 94 (K): CB 31.414 31.414 32.232 -0.818 RESID 94 (K): H 7.596 7.596 8.470 -0.874 RESID 95 (D): N 114.015 114.015 116.711 -2.696 RESID 95 (D): HA 4.415 4.415 4.716 -0.301 RESID 95 (D): CA 50.307 50.307 54.574 -4.267 RESID 95 (D): CB 36.774 36.774 42.272 -5.498 RESID 95 (D): H 8.097 8.097 8.184 -0.087 RESID 96 (G): N 109.147 109.147 108.437 0.710 RESID 96 (G): CA 44.344 44.344 45.447 -1.103 RESID 96 (G): H 7.677 7.677 8.734 -1.057 RESID 97 (N): N 119.575 119.575 119.273 0.302 RESID 97 (N): HA 4.500 4.500 4.987 -0.487 RESID 97 (N): CA 49.916 49.916 52.886 -2.970 RESID 97 (N): CB 35.183 35.183 38.689 -3.506 RESID 97 (N): H 8.252 8.252 8.152 0.100 RESID 98 (G): N 112.465 112.465 106.272 6.193 RESID 98 (G): CA 42.292 42.292 46.072 -3.780 RESID 98 (G): H 10.462 10.462 8.593 1.869 RESID 99 (Y): N 116.256 116.256 118.528 -2.272 RESID 99 (Y): HA 4.882 4.882 4.928 -0.046 RESID 99 (Y): CA 53.582 53.582 56.530 -2.948 RESID 99 (Y): CB 39.981 39.981 41.639 -1.658 RESID 99 (Y): H 7.557 7.557 7.783 -0.226 RESID 100 (I): N 126.957 126.957 122.045 4.912 RESID 100 (I): HA 4.457 4.457 4.319 0.138 RESID 100 (I): CA 58.616 58.616 60.417 -1.801 RESID 100 (I): CB 36.432 36.432 40.238 -3.806 RESID 100 (I): H 9.972 9.972 8.879 1.093 RESID 101 (S): N 123.739 123.739 122.816 0.923 RESID 101 (S): HA 4.711 4.711 4.437 0.274 RESID 101 (S): CA 52.897 52.897 58.850 -5.953 RESID 101 (S): CB 64.134 64.134 64.256 -0.122 RESID 101 (S): H 8.844 8.844 8.581 0.263 RESID 102 (A): N 123.028 123.028 127.910 -4.882 RESID 102 (A): HA 3.711 3.711 4.209 -0.498 RESID 102 (A): CA 53.093 53.093 54.906 -1.813 RESID 102 (A): CB 15.114 15.114 18.925 -3.811 RESID 102 (A): H 9.178 9.178 8.638 0.540 RESID 103 (A): N 118.443 118.443 119.015 -0.572 RESID 103 (A): HA 3.861 3.861 4.295 -0.434 RESID 103 (A): CA 52.409 52.409 52.812 -0.403 RESID 103 (A): CB 15.456 15.456 17.591 -2.135 RESID 103 (A): H 8.132 8.132 8.369 -0.237 RESID 104 (E): N 120.139 120.139 121.122 -0.983 RESID 104 (E): HA 3.839 3.839 4.168 -0.329 RESID 104 (E): CA 56.563 56.563 59.289 -2.726 RESID 104 (E): CB 26.400 26.400 29.614 -3.214 RESID 104 (E): H 7.786 7.786 7.633 0.153 RESID 105 (L): N 121.545 121.545 119.796 1.749 RESID 105 (L): HA 3.902 3.902 3.942 -0.040 RESID 105 (L): CA 55.732 55.732 57.915 -2.183 RESID 105 (L): CB 40.209 40.209 41.773 -1.564 RESID 105 (L): H 8.240 8.240 8.035 0.205 RESID 106 (R): N 118.625 118.625 116.262 2.363 RESID 106 (R): HA 3.839 3.839 4.014 -0.175 RESID 106 (R): CA 57.345 57.345 58.965 -1.620 RESID 106 (R): CB 30.390 30.390 29.708 0.682 RESID 106 (R): H 8.761 8.761 8.274 0.487 RESID 107 (H): N 119.052 119.052 118.126 0.926 RESID 107 (H): HA 3.902 3.902 4.390 -0.488 RESID 107 (H): CA 56.807 56.807 59.207 -2.400 RESID 107 (H): CB 27.198 27.198 30.537 -3.339 RESID 107 (H): H 7.946 7.946 7.512 0.434 RESID 108 (V): N 119.160 119.160 119.806 -0.646 RESID 108 (V): HA 3.442 3.442 3.595 -0.153 RESID 108 (V): CA 64.285 64.285 66.191 -1.906 RESID 108 (V): CB 28.908 28.908 31.959 -3.051 RESID 108 (V): H 7.736 7.736 8.828 -1.092 RESID 109 (M): N 115.333 115.333 117.740 -2.407 RESID 109 (M): HA 4.139 4.139 3.895 0.244 RESID 109 (M): CA 54.686 54.686 59.310 -4.624 RESID 109 (M): CB 29.706 29.706 32.369 -2.663 RESID 109 (M): H 8.074 8.074 8.056 0.018 RESID 110 (T): N 116.714 116.714 113.367 3.347 RESID 110 (T): HA 3.935 3.935 4.094 -0.159 RESID 110 (T): CA 63.845 63.845 65.847 -2.002 RESID 110 (T): CB 66.072 66.072 68.243 -2.171 RESID 110 (T): H 8.515 8.515 7.680 0.835 RESID 111 (N): N 123.784 123.784 120.392 3.392 RESID 111 (N): HA 4.242 4.242 4.560 -0.318 RESID 111 (N): CA 53.093 53.093 55.103 -2.010 RESID 111 (N): CB 35.292 35.292 38.454 -3.162 RESID 111 (N): H 7.890 7.890 7.624 0.266 RESID 112 (L): N 118.227 118.227 116.721 1.506 RESID 112 (L): HA 4.115 4.115 4.634 -0.519 RESID 112 (L): CA 52.653 52.653 54.337 -1.684 RESID 112 (L): CB 39.738 39.738 41.024 -1.286 RESID 112 (L): H 7.621 7.621 7.208 0.413 RESID 113 (G): N 106.787 106.787 106.491 0.296 RESID 113 (G): CA 42.536 42.536 45.052 -2.516 RESID 113 (G): H 7.701 7.701 7.479 0.222 RESID 114 (E): N 120.288 120.288 118.971 1.317 RESID 114 (E): HA 4.242 4.242 4.513 -0.271 RESID 114 (E): CA 52.067 52.067 53.745 -1.678 RESID 114 (E): CB 26.616 26.616 30.272 -3.656 RESID 114 (E): H 7.864 7.864 7.917 -0.053 RESID 115 (K): N 124.987 124.987 125.994 -1.007 RESID 115 (K): HA 4.223 4.223 4.306 -0.083 RESID 115 (K): CA 52.848 52.848 56.407 -3.559 RESID 115 (K): CB 30.957 30.957 31.382 -0.425 RESID 115 (K): H 8.491 8.491 8.414 0.077 RESID 116 (L): N 124.912 124.912 121.719 3.193 RESID 116 (L): HA 4.712 4.712 4.768 -0.056 RESID 116 (L): CA 51.089 51.089 53.080 -1.991 RESID 116 (L): CB 42.588 42.588 44.110 -1.522 RESID 116 (L): H 7.978 7.978 7.682 0.296 RESID 117 (T): N 114.220 114.220 114.572 -0.352 RESID 117 (T): HA 4.302 4.302 4.403 -0.101 RESID 117 (T): CA 57.834 57.834 60.969 -3.135 RESID 117 (T): CB 68.580 68.580 70.366 -1.786 RESID 117 (T): H 9.093 9.093 8.097 0.996 RESID 118 (D): N 120.925 120.925 121.877 -0.952 RESID 118 (D): HA 4.058 4.058 4.259 -0.201 RESID 118 (D): CA 55.243 55.243 58.303 -3.060 RESID 118 (D): CB 37.002 37.002 40.844 -3.842 RESID 118 (D): H 8.764 8.764 8.745 0.019 RESID 119 (E): N 119.395 119.395 117.998 1.397 RESID 119 (E): HA 3.927 3.927 4.004 -0.077 RESID 119 (E): CA 57.149 57.149 59.191 -2.042 RESID 119 (E): CB 25.931 25.931 28.914 -2.983 RESID 119 (E): H 8.509 8.509 8.780 -0.271 RESID 120 (E): N 119.909 119.909 118.697 1.212 RESID 120 (E): HA 3.896 3.896 4.145 -0.249 RESID 120 (E): CA 56.319 56.319 58.715 -2.396 RESID 120 (E): CB 25.830 25.830 29.764 -3.934 RESID 120 (E): H 7.585 7.585 7.834 -0.249 RESID 121 (V): N 122.092 122.092 117.117 4.975 RESID 121 (V): HA 3.442 3.442 3.962 -0.520 RESID 121 (V): CA 64.090 64.090 64.334 -0.244 RESID 121 (V): CB 28.680 28.680 31.732 -3.052 RESID 121 (V): H 7.849 7.849 7.240 0.609 RESID 122 (D): N 120.167 120.167 120.882 -0.715 RESID 122 (D): HA 4.157 4.157 4.295 -0.138 RESID 122 (D): CA 54.901 54.901 58.318 -3.417 RESID 122 (D): CB 37.572 37.572 40.869 -3.297 RESID 122 (D): H 7.912 7.912 8.827 -0.915 RESID 123 (E): N 119.087 119.087 117.802 1.285 RESID 123 (E): HA 3.896 3.896 4.141 -0.245 RESID 123 (E): CA 56.612 56.612 58.757 -2.145 RESID 123 (E): CB 26.172 26.172 29.501 -3.329 RESID 123 (E): H 7.839 7.839 7.717 0.122 RESID 124 (M): N 118.897 118.897 117.701 1.196 RESID 124 (M): HA 3.867 3.867 4.270 -0.403 RESID 124 (M): CA 56.905 56.905 59.032 -2.127 RESID 124 (M): CB 29.250 29.250 33.130 -3.880 RESID 124 (M): H 7.433 7.433 7.378 0.055 RESID 125 (I): N 118.001 118.001 114.502 3.499 RESID 125 (I): HA 3.380 3.380 4.109 -0.729 RESID 125 (I): CA 60.131 60.131 63.305 -3.174 RESID 125 (I): CB 33.240 33.240 37.946 -4.706 RESID 125 (I): H 7.658 7.658 8.350 -0.692 RESID 126 (R): N 117.720 117.720 119.961 -2.241 RESID 126 (R): HA 3.883 3.883 4.031 -0.148 RESID 126 (R): CA 56.673 56.673 59.609 -2.936 RESID 126 (R): CB 29.478 29.478 30.152 -0.674 RESID 126 (R): H 7.974 7.974 8.210 -0.236 RESID 127 (E): N 117.050 117.050 116.671 0.379 RESID 127 (E): HA 3.967 3.967 4.203 -0.236 RESID 127 (E): CA 56.319 56.319 58.270 -1.951 RESID 127 (E): CB 26.286 26.286 29.595 -3.309 RESID 127 (E): H 7.635 7.635 7.660 -0.025 RESID 128 (A): N 116.966 116.966 120.376 -3.410 RESID 128 (A): HA 4.500 4.500 4.289 0.211 RESID 128 (A): CA 48.205 48.205 52.479 -4.274 RESID 128 (A): CB 20.105 20.105 19.948 0.157 RESID 128 (A): H 7.155 7.155 7.337 -0.182 RESID 129 (D): N 118.033 118.033 119.121 -1.088 RESID 129 (D): HA 4.351 4.351 4.909 -0.558 RESID 129 (D): CA 51.822 51.822 53.197 -1.375 RESID 129 (D): CB 37.686 37.686 41.922 -4.236 RESID 129 (D): H 7.806 7.806 7.585 0.221 RESID 130 (I): N 127.927 127.927 120.924 7.003 RESID 130 (I): HA 3.797 3.797 4.165 -0.368 RESID 130 (I): CA 60.522 60.522 62.857 -2.335 RESID 130 (I): CB 36.090 36.090 38.247 -2.157 RESID 130 (I): H 8.115 8.115 8.547 -0.432 RESID 131 (D): N 116.634 116.634 119.711 -3.077 RESID 131 (D): HA 4.343 4.343 4.695 -0.352 RESID 131 (D): CA 51.187 51.187 53.894 -2.707 RESID 131 (D): CB 37.468 37.468 41.463 -3.995 RESID 131 (D): H 8.202 8.202 8.006 0.196 RESID 132 (G): N 108.586 108.586 109.404 -0.818 RESID 132 (G): CA 44.638 44.638 45.968 -1.329 RESID 132 (G): H 7.535 7.535 7.477 0.058 RESID 133 (D): N 120.377 120.377 120.306 0.071 RESID 133 (D): HA 4.351 4.351 4.605 -0.254 RESID 133 (D): CA 50.942 50.942 54.704 -3.762 RESID 133 (D): CB 37.458 37.458 41.305 -3.847 RESID 133 (D): H 8.215 8.215 8.822 -0.607 RESID 134 (G): N 112.226 112.226 107.164 5.062 RESID 134 (G): CA 43.122 43.122 45.334 -2.212 RESID 134 (G): H 9.971 9.971 8.550 1.421 RESID 135 (Q): N 115.229 115.229 117.116 -1.887 RESID 135 (Q): HA 4.131 4.131 4.830 -0.699 RESID 135 (Q): CA 50.454 50.454 54.601 -4.147 RESID 135 (Q): CB 30.614 30.614 34.089 -3.475 RESID 135 (Q): H 7.835 7.835 7.544 0.291 RESID 136 (V): N 125.238 125.238 121.635 3.603 RESID 136 (V): HA 5.096 5.096 4.339 0.757 RESID 136 (V): CA 58.713 58.713 61.016 -2.303 RESID 136 (V): CB 31.416 31.416 33.513 -2.097 RESID 136 (V): H 8.958 8.958 8.974 -0.016 RESID 137 (N): N 129.058 129.058 125.622 3.436 RESID 137 (N): HA 5.226 5.226 5.060 0.166 RESID 137 (N): CA 48.352 48.352 53.524 -5.172 RESID 137 (N): CB 35.640 35.640 39.569 -3.929 RESID 137 (N): H 9.435 9.435 8.758 0.677 RESID 138 (Y): N 118.627 118.627 120.040 -1.413 RESID 138 (Y): HA 3.192 3.192 4.568 -1.376 RESID 138 (Y): CA 59.669 59.669 62.277 -2.608 RESID 138 (Y): CB 37.572 37.572 38.477 -0.906 RESID 138 (Y): H 8.146 8.146 8.428 -0.282 RESID 139 (E): N 118.701 118.701 117.950 0.751 RESID 139 (E): HA 3.511 3.511 4.097 -0.586 RESID 139 (E): CA 57.540 57.540 59.499 -1.959 RESID 139 (E): CB 26.274 26.274 29.229 -2.955 RESID 139 (E): H 7.974 7.974 8.767 -0.793 RESID 140 (E): N 119.774 119.774 119.670 0.104 RESID 140 (E): HA 3.911 3.911 4.121 -0.210 RESID 140 (E): CA 56.025 56.025 59.090 -3.066 RESID 140 (E): CB 26.274 26.274 29.576 -3.302 RESID 140 (E): H 8.676 8.676 7.705 0.971 RESID 141 (F): N 124.074 124.074 120.077 3.997 RESID 141 (F): HA 3.647 3.647 3.946 -0.299 RESID 141 (F): CA 59.447 59.447 60.995 -1.548 RESID 141 (F): CB 37.686 37.686 38.836 -1.150 RESID 141 (F): H 8.507 8.507 7.558 0.949 RESID 142 (V): N 119.203 119.203 115.442 3.761 RESID 142 (V): HA 2.958 2.958 3.184 -0.226 RESID 142 (V): CA 64.432 64.432 65.390 -0.958 RESID 142 (V): CB 28.908 28.908 30.580 -1.672 RESID 142 (V): H 8.639 8.639 7.341 1.298 RESID 143 (Q): N 120.173 120.173 120.495 -0.322 RESID 143 (Q): HA 3.671 3.671 3.945 -0.274 RESID 143 (Q): CA 56.514 56.514 58.843 -2.329 RESID 143 (Q): CB 25.246 25.246 28.592 -3.346 RESID 143 (Q): H 7.818 7.818 7.443 0.375 RESID 144 (M): N 118.573 118.573 116.153 2.420 RESID 144 (M): HA 3.882 3.882 4.261 -0.379 RESID 144 (M): CA 55.683 55.683 57.312 -1.629 RESID 144 (M): CB 28.110 28.110 32.825 -4.715 RESID 144 (M): H 7.403 7.403 8.273 -0.870 RESID 145 (M): N 114.053 114.053 118.185 -4.132 RESID 145 (M): HA 3.940 3.940 4.278 -0.338 RESID 145 (M): CA 53.630 53.630 57.262 -3.632 RESID 145 (M): CB 29.592 29.592 31.770 -2.178 RESID 145 (M): H 7.534 7.534 7.145 0.389 RESID 146 (T): N 109.275 109.275 114.687 -5.412 RESID 146 (T): HA 4.175 4.175 4.122 0.053 RESID 146 (T): CA 59.251 59.251 64.331 -5.080 RESID 146 (T): CB 67.896 67.896 69.134 -1.238 RESID 146 (T): H 7.554 7.554 7.989 -0.435 RESID 147 (A): N 126.913 126.913 122.242 4.671 RESID 147 (A): HA 4.117 4.117 4.518 -0.401 RESID 147 (A): CA 50.307 50.307 50.734 -0.427 RESID 147 (A): CB 16.336 16.336 20.285 -3.949 RESID 147 (A): H 7.406 7.406 7.368 0.038 N HA C CA CB H RESID 3 (Q): -0.175 -0.423 ----- -2.605 -0.488 -0.258 RESID 4 (L): -0.241 -0.649 ----- -3.702 -2.702 -0.423 RESID 5 (T): 0.204 0.061 ----- -6.838 -0.213 0.726 RESID 6 (E): -0.308 -0.343 ----- -2.022 -0.375 0.459 RESID 7 (E): 1.316 -0.252 ----- -2.063 -2.940 -0.132 RESID 8 (Q): 3.068 -0.285 ----- -2.055 -2.540 -0.423 RESID 9 (I): 1.671 -0.770 ----- 2.657 -3.431 0.788 RESID 10 (A): -2.317 -0.199 ----- -2.452 -3.220 -0.692 RESID 11 (E): 0.630 -0.423 ----- -1.564 -3.211 -0.489 RESID 12 (F): -0.191 0.415 ----- -5.329 -4.450 0.558 RESID 13 (K): 5.263 -0.469 ----- -0.680 -2.506 1.143 RESID 14 (E): 3.131 -0.526 ----- -1.473 -3.953 -0.364 RESID 15 (A): -0.975 -0.255 ----- -2.128 -3.708 -0.295 RESID 16 (F): -0.525 -1.235 ----- -1.828 -2.669 -0.051 RESID 17 (S): -2.525 -0.327 ----- -1.732 -2.350 -0.828 RESID 18 (L): 1.888 -0.094 ----- -2.302 -2.597 0.080 RESID 19 (F): 0.109 -0.470 ----- -1.884 -6.001 -0.263 RESID 20 (D): -4.545 -0.112 ----- -5.072 -2.759 -0.478 RESID 21 (K): 0.878 -0.319 ----- -2.255 -2.663 -0.733 RESID 22 (D): -4.627 -0.178 ----- -5.412 -4.610 0.182 RESID 23 (G): 1.187 ----- ----- -1.357 ----- -1.121 RESID 24 (D): -0.392 -0.413 ----- -3.125 -3.395 -0.190 RESID 25 (G): 5.795 ----- ----- -2.610 ----- 2.424 RESID 26 (T): 2.984 0.409 ----- -3.244 -1.661 0.344 RESID 27 (I): 8.615 -0.593 ----- -1.461 -1.650 1.767 RESID 28 (T): -3.583 0.431 ----- -6.152 0.189 -0.134 RESID 29 (T): -3.524 -0.525 ----- 1.418 -3.318 0.434 RESID 30 (K): 0.825 -0.341 ----- -2.139 -2.674 -0.479 RESID 31 (E): 3.535 -0.418 ----- -0.087 -2.473 -0.866 RESID 32 (L): 1.828 -0.136 ----- -1.056 0.118 0.977 RESID 33 (G): -0.642 ----- ----- -0.091 ----- 0.132 RESID 34 (T): 1.567 -0.720 ----- 0.824 -2.682 0.319 RESID 35 (V): -0.162 ----- ----- ----- ----- -0.344 RESID 36 (M): -0.225 -0.385 ----- -0.111 -2.719 0.193 RESID 37 (R): -1.065 0.550 ----- -1.505 -3.614 0.685 RESID 38 (S): 8.297 0.012 ----- -0.784 5.895 -0.907 RESID 39 (L): -3.038 -0.311 ----- -3.380 -2.854 0.180 RESID 40 (G): -0.900 ----- ----- -2.773 ----- -0.892 RESID 41 (Q): -0.705 -0.231 ----- -3.619 -0.481 -0.264 RESID 42 (N): -0.654 0.039 ----- -2.211 -4.061 0.232 RESID 43 (P): ----- 0.074 ----- ----- ----- ----- RESID 44 (T): -2.504 -0.240 ----- -2.411 -1.110 0.626 RESID 45 (E): -7.250 0.048 ----- -2.949 -3.510 -0.218 RESID 46 (A): 2.160 -0.207 ----- -1.959 -3.458 -0.244 RESID 47 (E): -0.399 -0.224 ----- -2.560 -3.849 0.030 RESID 48 (L): 4.038 -0.147 ----- -3.009 -0.239 0.304 RESID 49 (Q): -0.970 -0.182 ----- -2.999 -0.551 0.194 RESID 50 (D): 0.400 -0.389 ----- -1.874 -3.237 0.116 RESID 51 (M): 2.002 -0.662 ----- -0.121 -4.920 0.221 RESID 52 (I): -2.884 -0.428 ----- -3.041 -3.348 -1.479 RESID 53 (N): 0.099 -0.258 ----- -3.278 -3.561 0.736 RESID 54 (E): -1.279 -0.305 ----- -2.332 -3.750 -0.579 RESID 55 (V): -5.004 0.111 ----- -5.291 -1.806 -0.583 RESID 56 (D): -0.989 -0.583 ----- -2.190 -2.454 -0.304 RESID 57 (A): 6.398 -0.141 ----- -2.701 -2.314 -0.101 RESID 58 (D): -4.622 -0.158 ----- -3.848 -4.681 0.151 RESID 59 (G): -0.556 ----- ----- -1.355 ----- -0.816 RESID 60 (N): -6.430 -0.244 ----- -3.397 -2.762 -1.625 RESID 61 (G): 4.923 ----- ----- -4.163 ----- 2.377 RESID 62 (T): -2.620 0.222 ----- -3.844 ----- 0.127 RESID 63 (I): 3.007 0.548 ----- -2.414 -3.567 0.718 RESID 64 (D): 9.060 0.062 ----- -2.482 -7.185 0.437 RESID 65 (F): -1.494 -0.541 ----- -2.795 -4.128 -0.097 RESID 67 (E): -0.136 -0.171 ----- -2.763 -3.261 -0.686 RESID 68 (F): 3.796 -0.493 ----- -1.302 -1.700 1.081 RESID 69 (L): 1.453 -0.722 ----- -2.292 -3.290 0.323 RESID 70 (T): 5.812 -0.361 ----- -1.405 -3.282 0.210 RESID 71 (M): 0.396 -0.331 ----- -1.558 -2.078 0.225 RESID 72 (M): -1.289 -0.481 ----- -3.532 -3.023 0.594 RESID 73 (A): -2.060 -0.131 ----- -2.691 -2.696 0.543 RESID 74 (R): -0.573 -0.245 ----- -2.229 -2.217 -0.288 RESID 75 (K): -0.587 -0.312 ----- -3.336 -5.980 0.092 RESID 76 (M): -2.132 -0.153 ----- -0.924 -2.151 0.033 RESID 77 (K): -2.033 -0.226 ----- -1.812 -1.245 0.169 RESID 78 (D): -2.222 -0.131 ----- -2.932 ----- -0.368 RESID 79 (T): 1.301 -0.147 ----- -3.063 -2.156 -0.249 RESID 80 (D): -0.403 -0.393 ----- -3.463 -5.135 -0.264 RESID 81 (S): 2.120 -0.224 ----- -3.373 -2.839 -0.355 RESID 82 (E): 0.225 -0.244 ----- -3.067 0.583 -0.432 RESID 83 (E): 2.029 -0.253 ----- -2.744 0.048 -0.921 RESID 84 (E): -0.939 -0.333 ----- -1.828 -3.845 0.420 RESID 85 (I): 0.654 -0.358 ----- -0.708 -3.848 -0.120 RESID 86 (R): 3.218 -0.181 ----- -1.860 -3.441 -0.264 RESID 87 (E): -0.523 -0.331 ----- -1.419 -3.597 0.345 RESID 88 (A): 0.366 -0.636 ----- -0.292 -4.925 0.323 RESID 89 (F): -2.167 -1.191 ----- -1.198 -3.052 0.720 RESID 90 (R): -0.987 -0.797 ----- -0.928 -1.674 -0.215 RESID 91 (V): 1.296 -0.525 ----- -1.351 -3.375 -0.365 RESID 92 (F): -7.636 -0.367 ----- -1.220 -1.901 -0.910 RESID 93 (D): -1.709 -0.018 ----- -4.918 -5.389 -0.430 RESID 94 (K): 1.887 -0.341 ----- -2.762 -0.818 -0.874 RESID 95 (D): -2.696 -0.301 ----- -4.267 -5.498 -0.087 RESID 96 (G): 0.710 ----- ----- -1.103 ----- -1.057 RESID 97 (N): 0.302 -0.487 ----- -2.970 -3.506 0.100 RESID 98 (G): 6.193 ----- ----- -3.780 ----- 1.869 RESID 99 (Y): -2.272 -0.046 ----- -2.948 -1.658 -0.226 RESID 100 (I): 4.912 0.138 ----- -1.801 -3.806 1.093 RESID 101 (S): 0.923 0.274 ----- -5.953 -0.122 0.263 RESID 102 (A): -4.882 -0.498 ----- -1.813 -3.811 0.540 RESID 103 (A): -0.572 -0.434 ----- -0.403 -2.135 -0.237 RESID 104 (E): -0.983 -0.329 ----- -2.726 -3.214 0.153 RESID 105 (L): 1.749 -0.040 ----- -2.183 -1.564 0.205 RESID 106 (R): 2.363 -0.175 ----- -1.620 0.682 0.487 RESID 107 (H): 0.926 -0.488 ----- -2.400 -3.339 0.434 RESID 108 (V): -0.646 -0.153 ----- -1.906 -3.051 -1.092 RESID 109 (M): -2.407 0.244 ----- -4.624 -2.663 0.018 RESID 110 (T): 3.347 -0.159 ----- -2.002 -2.171 0.835 RESID 111 (N): 3.392 -0.318 ----- -2.010 -3.162 0.266 RESID 112 (L): 1.506 -0.519 ----- -1.684 -1.286 0.413 RESID 113 (G): 0.296 ----- ----- -2.516 ----- 0.222 RESID 114 (E): 1.317 -0.271 ----- -1.678 -3.656 -0.053 RESID 115 (K): -1.007 -0.083 ----- -3.559 -0.425 0.077 RESID 116 (L): 3.193 -0.056 ----- -1.991 -1.522 0.296 RESID 117 (T): -0.352 -0.101 ----- -3.135 -1.786 0.996 RESID 118 (D): -0.952 -0.201 ----- -3.060 -3.842 0.019 RESID 119 (E): 1.397 -0.077 ----- -2.042 -2.983 -0.271 RESID 120 (E): 1.212 -0.249 ----- -2.396 -3.934 -0.249 RESID 121 (V): 4.975 -0.520 ----- -0.244 -3.052 0.609 RESID 122 (D): -0.715 -0.138 ----- -3.417 -3.297 -0.915 RESID 123 (E): 1.285 -0.245 ----- -2.145 -3.329 0.122 RESID 124 (M): 1.196 -0.403 ----- -2.127 -3.880 0.055 RESID 125 (I): 3.499 -0.729 ----- -3.174 -4.706 -0.692 RESID 126 (R): -2.241 -0.148 ----- -2.936 -0.674 -0.236 RESID 127 (E): 0.379 -0.236 ----- -1.951 -3.309 -0.025 RESID 128 (A): -3.410 0.211 ----- -4.274 0.157 -0.182 RESID 129 (D): -1.088 -0.558 ----- -1.375 -4.236 0.221 RESID 130 (I): 7.003 -0.368 ----- -2.335 -2.157 -0.432 RESID 131 (D): -3.077 -0.352 ----- -2.707 -3.995 0.196 RESID 132 (G): -0.818 ----- ----- -1.329 ----- 0.058 RESID 133 (D): 0.071 -0.254 ----- -3.762 -3.847 -0.607 RESID 134 (G): 5.062 ----- ----- -2.212 ----- 1.421 RESID 135 (Q): -1.887 -0.699 ----- -4.147 -3.475 0.291 RESID 136 (V): 3.603 0.757 ----- -2.303 -2.097 -0.016 RESID 137 (N): 3.436 0.166 ----- -5.172 -3.929 0.677 RESID 138 (Y): -1.413 -1.376 ----- -2.608 -0.906 -0.282 RESID 139 (E): 0.751 -0.586 ----- -1.959 -2.955 -0.793 RESID 140 (E): 0.104 -0.210 ----- -3.066 -3.302 0.971 RESID 141 (F): 3.997 -0.299 ----- -1.548 -1.150 0.949 RESID 142 (V): 3.761 -0.226 ----- -0.958 -1.672 1.298 RESID 143 (Q): -0.322 -0.274 ----- -2.329 -3.346 0.375 RESID 144 (M): 2.420 -0.379 ----- -1.629 -4.715 -0.870 RESID 145 (M): -4.132 -0.338 ----- -3.632 -2.178 0.389 RESID 146 (T): -5.412 0.053 ----- -5.080 -1.238 -0.435 RESID 147 (A): 4.671 -0.401 ----- -0.427 -3.949 0.038 DATA CS_STAT_INFO N RMS: 3.015 ppm Count: 144 Average Difference: -0.380 +/- 3.001 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 155 Average Difference: 0.221 +/- 0.334 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: 2.784 ppm Count: 143 Average Difference: 2.407 +/- 1.403 ppm DATA CS_STAT_INFO CB RMS: 3.158 ppm Count: 129 Average Difference: 2.707 +/- 1.633 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 144 Average Difference: -0.045 +/- 0.660 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.378 120.378 122.855 -2.477 RESID 2 (D): HA 4.585 4.585 4.866 -0.281 RESID 2 (D): CA 51.960 51.960 54.200 -2.240 RESID 2 (D): H 8.506 8.506 8.516 -0.010 RESID 3 (Q): N 119.707 119.707 120.942 -1.235 RESID 3 (Q): HA 4.212 4.212 4.662 -0.450 RESID 3 (Q): CA 52.735 52.735 55.372 -2.637 RESID 3 (Q): CB 31.074 31.074 31.885 -0.811 RESID 3 (Q): H 8.208 8.208 8.497 -0.289 RESID 4 (L): N 123.069 123.069 121.147 1.922 RESID 4 (L): HA 4.140 4.140 4.790 -0.650 RESID 4 (L): CA 51.658 51.658 55.174 -3.516 RESID 4 (L): CB 39.624 39.624 42.712 -3.088 RESID 4 (L): H 8.181 8.181 8.557 -0.376 RESID 5 (T): N 112.909 112.909 111.109 1.800 RESID 5 (T): HA 4.322 4.322 4.613 -0.291 RESID 5 (T): CA 57.687 57.687 63.594 -5.907 RESID 5 (T): CB 68.580 68.580 69.040 -0.460 RESID 5 (T): H 8.607 8.607 7.762 0.845 RESID 6 (E): N 120.224 120.224 121.989 -1.765 RESID 6 (E): HA 3.825 3.825 4.210 -0.385 RESID 6 (E): CA 57.247 57.247 59.535 -2.288 RESID 6 (E): CB 29.136 29.136 29.067 0.069 RESID 6 (E): H 8.877 8.877 8.716 0.161 RESID 7 (E): N 119.350 119.350 116.988 2.362 RESID 7 (E): HA 3.917 3.917 4.304 -0.387 RESID 7 (E): CA 57.198 57.198 58.224 -1.026 RESID 7 (E): CB 26.274 26.274 28.919 -2.645 RESID 7 (E): H 8.524 8.524 8.700 -0.176 RESID 8 (Q): N 119.917 119.917 116.686 3.231 RESID 8 (Q): HA 3.903 3.903 4.267 -0.364 RESID 8 (Q): CA 55.976 55.976 57.747 -1.771 RESID 8 (Q): CB 26.400 26.400 29.168 -2.768 RESID 8 (Q): H 7.603 7.603 7.635 -0.032 RESID 9 (I): N 119.503 119.503 116.673 2.830 RESID 9 (I): HA 3.639 3.639 4.203 -0.564 RESID 9 (I): CA 63.796 63.796 61.668 2.128 RESID 9 (I): CB 35.178 35.178 39.291 -4.113 RESID 9 (I): H 8.260 8.260 7.481 0.779 RESID 10 (A): N 121.044 121.044 122.922 -1.878 RESID 10 (A): HA 3.961 3.961 4.352 -0.391 RESID 10 (A): CA 52.702 52.702 54.708 -2.006 RESID 10 (A): CB 15.114 15.114 18.792 -3.678 RESID 10 (A): H 7.840 7.840 8.383 -0.543 RESID 11 (E): N 119.113 119.113 119.025 0.088 RESID 11 (E): HA 3.908 3.908 4.202 -0.294 RESID 11 (E): CA 56.563 56.563 57.968 -1.405 RESID 11 (E): CB 26.400 26.400 29.876 -3.476 RESID 11 (E): H 7.635 7.635 8.197 -0.562 RESID 12 (F): N 119.574 119.574 119.948 -0.374 RESID 12 (F): HA 4.786 4.786 4.372 0.414 RESID 12 (F): CA 56.954 56.954 61.475 -4.521 RESID 12 (F): CB 35.064 35.064 39.407 -4.343 RESID 12 (F): H 8.441 8.441 7.950 0.491 RESID 13 (K): N 123.454 123.454 118.896 4.558 RESID 13 (K): HA 3.903 3.903 4.419 -0.516 RESID 13 (K): CA 57.296 57.296 58.036 -0.740 RESID 13 (K): CB 29.592 29.592 32.054 -2.462 RESID 13 (K): H 9.103 9.103 7.707 1.396 RESID 14 (E): N 119.525 119.525 116.211 3.314 RESID 14 (E): HA 3.911 3.911 4.429 -0.518 RESID 14 (E): CA 56.465 56.465 57.781 -1.316 RESID 14 (E): CB 26.502 26.502 30.099 -3.597 RESID 14 (E): H 7.667 7.667 7.968 -0.301 RESID 15 (A): N 121.983 121.983 122.392 -0.409 RESID 15 (A): HA 3.961 3.961 4.212 -0.251 RESID 15 (A): CA 52.751 52.751 54.549 -1.798 RESID 15 (A): CB 15.228 15.228 18.895 -3.667 RESID 15 (A): H 7.816 7.816 7.678 0.138 RESID 16 (F): N 118.874 118.874 118.637 0.237 RESID 16 (F): HA 3.095 3.095 4.198 -1.103 RESID 16 (F): CA 59.544 59.544 60.688 -1.144 RESID 16 (F): CB 36.774 36.774 39.388 -2.614 RESID 16 (F): H 8.764 8.764 8.502 0.262 RESID 17 (S): N 111.578 111.578 112.758 -1.180 RESID 17 (S): HA 3.979 3.979 4.272 -0.293 RESID 17 (S): CA 58.567 58.567 59.762 -1.195 RESID 17 (S): CB 60.600 60.600 62.750 -2.150 RESID 17 (S): H 7.825 7.825 8.689 -0.864 RESID 18 (L): N 121.167 121.167 120.175 0.992 RESID 18 (L): HA 3.947 3.947 3.968 -0.021 RESID 18 (L): CA 54.608 54.608 56.968 -2.360 RESID 18 (L): CB 39.638 39.638 42.035 -2.397 RESID 18 (L): H 7.240 7.240 7.196 0.044 RESID 19 (F): N 114.405 114.405 114.066 0.339 RESID 19 (F): HA 3.911 3.911 4.264 -0.353 RESID 19 (F): CA 57.247 57.247 58.961 -1.714 RESID 19 (F): CB 33.810 33.810 39.456 -5.646 RESID 19 (F): H 7.090 7.090 7.173 -0.083 RESID 20 (D): N 115.823 115.823 119.750 -3.927 RESID 20 (D): HA 4.476 4.476 4.373 0.103 RESID 20 (D): CA 49.476 49.476 53.574 -4.098 RESID 20 (D): CB 36.782 36.782 39.431 -2.649 RESID 20 (D): H 7.662 7.662 7.957 -0.295 RESID 21 (K): N 124.906 124.906 124.118 0.788 RESID 21 (K): HA 3.786 3.786 4.133 -0.347 RESID 21 (K): CA 56.025 56.025 58.105 -2.080 RESID 21 (K): CB 29.700 29.700 32.450 -2.750 RESID 21 (K): H 7.539 7.539 7.986 -0.447 RESID 22 (D): N 113.550 113.550 118.228 -4.678 RESID 22 (D): HA 4.431 4.431 4.630 -0.199 RESID 22 (D): CA 49.965 49.965 55.386 -5.421 RESID 22 (D): CB 36.774 36.774 41.309 -4.535 RESID 22 (D): H 7.965 7.965 7.891 0.074 RESID 23 (G): N 109.354 109.354 106.486 2.868 RESID 23 (G): CA 44.442 44.442 46.142 -1.700 RESID 23 (G): H 7.606 7.606 9.048 -1.442 RESID 24 (D): N 120.643 120.643 120.632 0.011 RESID 24 (D): HA 4.355 4.355 4.795 -0.440 RESID 24 (D): CA 51.040 51.040 53.822 -2.782 RESID 24 (D): CB 37.686 37.686 41.247 -3.561 RESID 24 (D): H 8.266 8.266 8.180 0.086 RESID 25 (G): N 113.205 113.205 107.577 5.628 RESID 25 (G): CA 42.683 42.683 45.321 -2.638 RESID 25 (G): H 10.545 10.545 8.213 2.332 RESID 26 (T): N 112.852 112.852 110.648 2.204 RESID 26 (T): HA 5.170 5.170 5.384 -0.214 RESID 26 (T): CA 56.954 56.954 60.197 -3.243 RESID 26 (T): CB 69.948 69.948 71.901 -1.953 RESID 26 (T): H 8.020 8.020 8.317 -0.297 RESID 27 (I): N 127.005 127.005 119.368 7.637 RESID 27 (I): HA 3.827 3.827 4.461 -0.634 RESID 27 (I): CA 57.931 57.931 59.935 -2.004 RESID 27 (I): CB 37.230 37.230 38.723 -1.493 RESID 27 (I): H 9.689 9.689 7.887 1.802 RESID 28 (T): N 116.439 116.439 120.934 -4.495 RESID 28 (T): HA 4.642 4.642 4.301 0.341 RESID 28 (T): CA 56.612 56.612 62.377 -5.765 RESID 28 (T): CB 69.606 69.606 69.570 0.036 RESID 28 (T): H 8.275 8.275 8.492 -0.217 RESID 29 (T): N 113.287 113.287 114.321 -1.034 RESID 29 (T): HA 3.635 3.635 4.134 -0.499 RESID 29 (T): CA 63.845 63.845 63.082 0.763 RESID 29 (T): CB 65.616 65.616 68.982 -3.366 RESID 29 (T): H 9.054 9.054 8.450 0.604 RESID 30 (K): N 121.230 121.230 120.569 0.661 RESID 30 (K): HA 3.903 3.903 4.314 -0.411 RESID 30 (K): CA 56.465 56.465 58.630 -2.165 RESID 30 (K): CB 29.700 29.700 32.445 -2.745 RESID 30 (K): H 7.578 7.578 8.204 -0.626 RESID 31 (E): N 122.002 122.002 118.377 3.625 RESID 31 (E): HA 3.863 3.863 4.276 -0.413 RESID 31 (E): CA 57.149 57.149 57.688 -0.539 RESID 31 (E): CB 26.058 26.058 28.366 -2.308 RESID 31 (E): H 7.712 7.712 8.574 -0.862 RESID 32 (L): N 119.130 119.130 117.211 1.919 RESID 32 (L): HA 3.925 3.925 4.100 -0.175 RESID 32 (L): CA 55.529 55.529 56.535 -1.006 RESID 32 (L): CB 39.981 39.981 40.007 -0.026 RESID 32 (L): H 8.509 8.509 7.599 0.910 RESID 33 (G): N 103.747 103.747 104.225 -0.478 RESID 33 (G): CA 45.664 45.664 45.613 0.051 RESID 33 (G): H 8.388 8.388 8.238 0.150 RESID 34 (T): N 117.487 117.487 116.371 1.116 RESID 34 (T): HA 3.795 3.795 4.278 -0.483 RESID 34 (T): CA 64.285 64.285 62.805 1.480 RESID 34 (T): CB 66.186 66.186 68.641 -2.455 RESID 34 (T): H 7.935 7.935 7.802 0.133 RESID 35 (V): N 120.287 120.287 119.345 0.942 RESID 35 (V): H 7.089 7.089 7.296 -0.207 RESID 36 (M): N 117.816 117.816 118.633 -0.817 RESID 36 (M): HA 3.911 3.911 4.228 -0.317 RESID 36 (M): CA 57.101 57.101 58.657 -1.556 RESID 36 (M): CB 29.929 29.929 32.298 -2.369 RESID 36 (M): H 8.318 8.318 8.148 0.170 RESID 37 (R): N 117.706 117.706 118.389 -0.683 RESID 37 (R): HA 4.698 4.698 4.089 0.609 RESID 37 (R): CA 56.172 56.172 58.407 -2.235 RESID 37 (R): CB 27.084 27.084 29.882 -2.798 RESID 37 (R): H 8.233 8.233 7.771 0.462 RESID 38 (S): N 118.974 118.974 113.947 5.027 RESID 38 (S): HA 4.187 4.187 4.382 -0.195 RESID 38 (S): CA 59.251 59.251 60.077 -0.826 RESID 38 (S): CB 67.782 67.782 63.876 3.906 RESID 38 (S): H 7.874 7.874 7.551 0.323 RESID 39 (L): N 118.835 118.835 122.064 -3.229 RESID 39 (L): HA 4.139 4.139 4.394 -0.255 RESID 39 (L): CA 51.333 51.333 54.773 -3.440 RESID 39 (L): CB 39.638 39.638 41.793 -2.155 RESID 39 (L): H 7.248 7.248 7.535 -0.287 RESID 40 (G): N 104.990 104.990 107.453 -2.463 RESID 40 (G): CA 42.878 42.878 45.684 -2.806 RESID 40 (G): H 7.471 7.471 7.976 -0.505 RESID 41 (Q): N 118.032 118.032 119.506 -1.474 RESID 41 (Q): HA 4.370 4.370 4.657 -0.287 RESID 41 (Q): CA 51.187 51.187 54.721 -3.534 RESID 41 (Q): CB 30.618 30.618 31.239 -0.621 RESID 41 (Q): H 7.860 7.860 7.744 0.116 RESID 42 (N): N 115.671 115.671 117.479 -1.808 RESID 42 (N): HA 5.094 5.094 5.000 0.094 RESID 42 (N): CA 48.694 48.694 51.154 -2.460 RESID 42 (N): CB 36.554 36.554 40.231 -3.677 RESID 42 (N): H 8.561 8.561 8.456 0.105 RESID 43 (P): HA 4.711 4.711 4.765 -0.054 RESID 44 (T): N 113.509 113.509 121.114 -7.605 RESID 44 (T): HA 4.321 4.321 4.379 -0.058 RESID 44 (T): CA 57.638 57.638 62.006 -4.368 RESID 44 (T): CB 68.466 68.466 67.841 0.625 RESID 44 (T): H 8.882 8.882 8.643 0.239 RESID 45 (E): N 120.506 120.506 127.480 -6.974 RESID 45 (E): HA 3.880 3.880 3.842 0.038 RESID 45 (E): CA 57.101 57.101 60.050 -2.949 RESID 45 (E): CB 26.274 26.274 29.741 -3.467 RESID 45 (E): H 8.662 8.662 8.113 0.549 RESID 46 (A): N 120.586 120.586 119.657 0.929 RESID 46 (A): HA 3.925 3.925 4.166 -0.241 RESID 46 (A): CA 52.311 52.311 54.572 -2.261 RESID 46 (A): CB 15.080 15.080 18.430 -3.350 RESID 46 (A): H 8.139 8.139 8.303 -0.164 RESID 47 (E): N 118.171 118.171 118.873 -0.702 RESID 47 (E): HA 3.876 3.876 4.121 -0.245 RESID 47 (E): CA 56.270 56.270 58.890 -2.620 RESID 47 (E): CB 26.286 26.286 29.625 -3.339 RESID 47 (E): H 7.597 7.597 7.506 0.091 RESID 48 (L): N 120.228 120.228 116.044 4.184 RESID 48 (L): HA 3.927 3.927 4.034 -0.107 RESID 48 (L): CA 55.048 55.048 57.949 -2.901 RESID 48 (L): CB 39.981 39.981 40.195 -0.214 RESID 48 (L): H 7.848 7.848 7.869 -0.021 RESID 49 (Q): N 117.910 117.910 119.117 -1.207 RESID 49 (Q): HA 3.901 3.901 3.988 -0.087 RESID 49 (Q): CA 55.732 55.732 59.110 -3.378 RESID 49 (Q): CB 27.882 27.882 28.393 -0.511 RESID 49 (Q): H 8.037 8.037 8.086 -0.049 RESID 50 (D): N 119.284 119.284 118.200 1.084 RESID 50 (D): HA 4.157 4.157 4.496 -0.339 RESID 50 (D): CA 54.706 54.706 56.449 -1.743 RESID 50 (D): CB 37.572 37.572 40.581 -3.010 RESID 50 (D): H 8.010 8.010 7.715 0.295 RESID 51 (M): N 119.245 119.245 118.038 1.207 RESID 51 (M): HA 3.923 3.923 4.491 -0.568 RESID 51 (M): CA 56.563 56.563 56.674 -0.111 RESID 51 (M): CB 29.478 29.478 33.962 -4.484 RESID 51 (M): H 7.614 7.614 7.411 0.203 RESID 52 (I): N 117.584 117.584 119.922 -2.338 RESID 52 (I): HA 3.328 3.328 3.718 -0.390 RESID 52 (I): CA 61.890 61.890 65.183 -3.293 RESID 52 (I): CB 34.494 34.494 37.763 -3.269 RESID 52 (I): H 7.514 7.514 9.049 -1.534 RESID 53 (N): N 117.126 117.126 118.014 -0.888 RESID 53 (N): HA 4.222 4.222 4.664 -0.442 RESID 53 (N): CA 53.093 53.093 55.852 -2.759 RESID 53 (N): CB 35.292 35.292 38.719 -3.427 RESID 53 (N): H 8.418 8.418 7.653 0.765 RESID 54 (E): N 116.380 116.380 116.333 0.047 RESID 54 (E): HA 3.903 3.903 4.268 -0.365 RESID 54 (E): CA 56.123 56.123 58.121 -1.998 RESID 54 (E): CB 26.400 26.400 30.461 -4.061 RESID 54 (E): H 7.466 7.466 8.299 -0.833 RESID 55 (V): N 108.622 108.622 112.139 -3.517 RESID 55 (V): HA 4.314 4.314 4.274 0.040 RESID 55 (V): CA 58.176 58.176 61.714 -3.538 RESID 55 (V): CB 30.162 30.162 31.638 -1.476 RESID 55 (V): H 7.044 7.044 7.726 -0.682 RESID 56 (D): N 121.430 121.430 120.903 0.527 RESID 56 (D): HA 4.390 4.390 4.607 -0.217 RESID 56 (D): CA 50.991 50.991 52.925 -1.934 RESID 56 (D): CB 36.896 36.896 38.557 -1.661 RESID 56 (D): H 7.561 7.561 7.881 -0.321 RESID 57 (A): N 131.840 131.840 124.388 7.452 RESID 57 (A): HA 4.053 4.053 4.139 -0.086 RESID 57 (A): CA 51.480 51.480 54.488 -3.008 RESID 57 (A): CB 16.793 16.793 18.964 -2.171 RESID 57 (A): H 8.357 8.357 8.191 0.166 RESID 58 (D): N 113.565 113.565 116.954 -3.389 RESID 58 (D): HA 4.490 4.490 4.701 -0.211 RESID 58 (D): CA 49.916 49.916 53.175 -3.259 RESID 58 (D): CB 36.774 36.774 41.306 -4.532 RESID 58 (D): H 7.985 7.985 8.233 -0.248 RESID 59 (G): N 108.187 108.187 109.438 -1.251 RESID 59 (G): CA 44.491 44.491 46.214 -1.723 RESID 59 (G): H 7.424 7.424 7.664 -0.240 RESID 60 (N): N 118.065 118.065 121.118 -3.053 RESID 60 (N): HA 4.446 4.446 4.714 -0.268 RESID 60 (N): CA 49.769 49.769 53.292 -3.523 RESID 60 (N): CB 36.554 36.554 39.172 -2.618 RESID 60 (N): H 7.919 7.919 8.517 -0.598 RESID 61 (G): N 113.247 113.247 106.729 6.518 RESID 61 (G): CA 42.878 42.878 46.309 -3.431 RESID 61 (G): H 10.485 10.485 8.607 1.878 RESID 62 (T): N 108.699 108.699 111.461 -2.762 RESID 62 (T): HA 4.580 4.580 4.453 0.127 RESID 62 (T): CA 56.661 56.661 60.133 -3.472 RESID 62 (T): H 7.511 7.511 7.270 0.241 RESID 63 (I): N 122.834 122.834 119.847 2.987 RESID 63 (I): HA 5.054 5.054 4.495 0.559 RESID 63 (I): CA 57.101 57.101 59.248 -2.147 RESID 63 (I): CB 37.344 37.344 42.048 -4.704 RESID 63 (I): H 8.741 8.741 8.084 0.657 RESID 64 (D): N 127.818 127.818 121.603 6.215 RESID 64 (D): HA 5.238 5.238 5.312 -0.074 RESID 64 (D): CA 49.378 49.378 52.187 -2.809 RESID 64 (D): CB 36.782 36.782 43.787 -7.005 RESID 64 (D): H 8.702 8.702 8.543 0.159 RESID 65 (F): N 118.653 118.653 119.501 -0.848 RESID 65 (F): HA 3.861 3.861 4.178 -0.317 RESID 65 (F): CA 60.717 60.717 63.329 -2.612 RESID 65 (F): CB 33.126 33.126 37.338 -4.212 RESID 65 (F): H 8.847 8.847 8.858 -0.011 RESID 67 (E): N 117.631 117.631 117.561 0.070 RESID 67 (E): HA 3.903 3.903 4.108 -0.205 RESID 67 (E): CA 56.337 56.337 59.144 -2.807 RESID 67 (E): CB 26.045 26.045 28.901 -2.856 RESID 67 (E): H 7.940 7.940 8.871 -0.931 RESID 68 (F): N 123.289 123.289 119.330 3.959 RESID 68 (F): HA 3.840 3.840 4.378 -0.538 RESID 68 (F): CA 58.727 58.727 60.419 -1.692 RESID 68 (F): CB 37.572 37.572 39.456 -1.884 RESID 68 (F): H 8.757 8.757 7.634 1.123 RESID 69 (L): N 118.867 118.867 117.561 1.306 RESID 69 (L): HA 3.245 3.245 4.132 -0.887 RESID 69 (L): CA 55.158 55.158 57.505 -2.348 RESID 69 (L): CB 38.256 38.256 41.481 -3.225 RESID 69 (L): H 8.403 8.403 7.713 0.690 RESID 70 (T): N 116.302 116.302 112.271 4.031 RESID 70 (T): HA 3.624 3.624 4.053 -0.429 RESID 70 (T): CA 63.843 63.843 65.582 -1.739 RESID 70 (T): CB 65.502 65.502 68.580 -3.078 RESID 70 (T): H 7.540 7.540 7.450 0.090 RESID 71 (M): N 121.710 121.710 121.015 0.695 RESID 71 (M): HA 3.903 3.903 4.256 -0.353 RESID 71 (M): CA 56.303 56.303 57.895 -1.591 RESID 71 (M): CB 29.706 29.706 31.532 -1.826 RESID 71 (M): H 7.723 7.723 7.526 0.197 RESID 72 (M): N 116.535 116.535 117.969 -1.434 RESID 72 (M): HA 3.773 3.773 4.250 -0.477 RESID 72 (M): CA 53.307 53.307 56.629 -3.322 RESID 72 (M): CB 28.787 28.787 31.996 -3.209 RESID 72 (M): H 7.982 7.982 7.490 0.492 RESID 73 (A): N 121.584 121.584 123.488 -1.904 RESID 73 (A): HA 3.880 3.880 4.060 -0.180 RESID 73 (A): CA 52.095 52.095 55.219 -3.124 RESID 73 (A): CB 15.342 15.342 18.009 -2.667 RESID 73 (A): H 8.074 8.074 7.756 0.318 RESID 74 (R): N 115.784 115.784 117.630 -1.846 RESID 74 (R): HA 3.903 3.903 4.119 -0.216 RESID 74 (R): CA 55.731 55.731 58.424 -2.693 RESID 74 (R): CB 27.987 27.987 29.867 -1.880 RESID 74 (R): H 7.358 7.358 7.846 -0.488 RESID 75 (K): N 117.245 117.245 118.497 -1.252 RESID 75 (K): HA 3.949 3.949 4.245 -0.296 RESID 75 (K): CA 53.947 53.947 57.750 -3.803 RESID 75 (K): CB 26.400 26.400 32.587 -6.186 RESID 75 (K): H 7.640 7.640 7.529 0.111 RESID 76 (M): N 117.971 117.971 115.656 2.315 RESID 76 (M): HA 4.242 4.242 4.656 -0.414 RESID 76 (M): CA 53.947 53.947 55.483 -1.536 RESID 76 (M): CB 29.478 29.478 31.564 -2.086 RESID 76 (M): H 7.794 7.794 7.939 -0.145 RESID 77 (K): N 119.902 119.902 123.087 -3.185 RESID 77 (K): HA 4.152 4.152 4.365 -0.213 RESID 77 (K): CA 54.283 54.283 56.389 -2.107 RESID 77 (K): CB 29.478 29.478 30.835 -1.357 RESID 77 (K): H 7.622 7.622 7.493 0.129 RESID 78 (D): N 119.146 119.146 120.330 -1.184 RESID 78 (D): HA 4.243 4.243 4.375 -0.132 RESID 78 (D): CA 52.061 52.061 55.340 -3.279 RESID 78 (D): H 7.991 7.991 8.418 -0.427 RESID 79 (T): N 112.750 112.750 111.797 0.953 RESID 79 (T): HA 4.170 4.170 4.365 -0.195 RESID 79 (T): CA 59.030 59.030 62.080 -3.050 RESID 79 (T): CB 67.668 67.668 69.930 -2.262 RESID 79 (T): H 7.587 7.587 7.674 -0.087 RESID 80 (D): N 122.888 122.888 122.758 0.130 RESID 80 (D): HA 4.371 4.371 4.765 -0.394 RESID 80 (D): CA 50.850 50.850 54.492 -3.642 RESID 80 (D): CB 37.353 37.353 41.850 -4.497 RESID 80 (D): H 8.354 8.354 8.439 -0.085 RESID 81 (S): N 117.571 117.571 115.578 1.993 RESID 81 (S): HA 4.115 4.115 4.310 -0.195 RESID 81 (S): CA 57.717 57.717 60.320 -2.603 RESID 81 (S): CB 60.884 60.884 64.178 -3.294 RESID 81 (S): H 8.232 8.232 8.523 -0.291 RESID 82 (E): N 121.860 121.860 122.383 -0.523 RESID 82 (E): HA 3.883 3.883 4.066 -0.183 RESID 82 (E): CA 56.707 56.707 59.540 -2.833 RESID 82 (E): CB 29.592 29.592 29.235 0.357 RESID 82 (E): H 8.364 8.364 8.779 -0.415 RESID 83 (E): N 119.398 119.398 117.471 1.927 RESID 83 (E): HA 3.883 3.883 4.119 -0.236 RESID 83 (E): CA 56.606 56.606 59.342 -2.736 RESID 83 (E): CB 29.364 29.364 29.332 0.032 RESID 83 (E): H 8.032 8.032 8.879 -0.847 RESID 84 (E): N 118.279 118.279 118.905 -0.626 RESID 84 (E): HA 3.871 3.871 4.422 -0.551 RESID 84 (E): CA 56.606 56.606 58.176 -1.570 RESID 84 (E): CB 25.817 25.817 29.654 -3.837 RESID 84 (E): H 8.153 8.153 7.784 0.369 RESID 85 (I): N 120.970 120.970 120.267 0.703 RESID 85 (I): HA 3.612 3.612 3.983 -0.371 RESID 85 (I): CA 63.439 63.439 64.859 -1.420 RESID 85 (I): CB 34.608 34.608 38.583 -3.974 RESID 85 (I): H 7.927 7.927 8.063 -0.136 RESID 86 (R): N 121.766 121.766 118.573 3.193 RESID 86 (R): HA 4.008 4.008 4.216 -0.208 RESID 86 (R): CA 57.515 57.515 59.291 -1.776 RESID 86 (R): CB 26.856 26.856 29.746 -2.890 RESID 86 (R): H 8.233 8.233 8.466 -0.233 RESID 87 (E): N 118.369 118.369 118.200 0.169 RESID 87 (E): HA 3.902 3.902 4.243 -0.341 RESID 87 (E): CA 56.606 56.606 57.473 -0.867 RESID 87 (E): CB 25.817 25.817 29.118 -3.301 RESID 87 (E): H 8.156 8.156 7.855 0.301 RESID 88 (A): N 120.337 120.337 119.185 1.152 RESID 88 (A): HA 3.949 3.949 4.678 -0.729 RESID 88 (A): CA 52.263 52.263 52.612 -0.349 RESID 88 (A): CB 15.080 15.080 20.331 -5.251 RESID 88 (A): H 7.877 7.877 7.633 0.244 RESID 89 (F): N 118.191 118.191 120.887 -2.696 RESID 89 (F): HA 3.115 3.115 4.291 -1.176 RESID 89 (F): CA 59.703 59.703 62.461 -2.758 RESID 89 (F): CB 36.774 36.774 39.587 -2.813 RESID 89 (F): H 8.459 8.459 7.881 0.578 RESID 90 (R): N 115.953 115.953 117.138 -1.185 RESID 90 (R): HA 3.905 3.905 4.389 -0.484 RESID 90 (R): CA 56.168 56.168 58.595 -2.427 RESID 90 (R): CB 27.654 27.654 29.825 -2.171 RESID 90 (R): H 7.764 7.764 7.977 -0.213 RESID 91 (V): N 118.202 118.202 117.975 0.227 RESID 91 (V): HA 3.285 3.285 3.850 -0.565 RESID 91 (V): CA 63.357 63.357 64.559 -1.202 RESID 91 (V): CB 28.444 28.444 31.794 -3.350 RESID 91 (V): H 7.229 7.229 7.679 -0.450 RESID 92 (F): N 112.447 112.447 118.033 -5.586 RESID 92 (F): HA 3.945 3.945 4.302 -0.357 RESID 92 (F): CA 58.029 58.029 59.211 -1.181 RESID 92 (F): CB 38.838 38.838 40.232 -1.394 RESID 92 (F): H 6.699 6.699 7.188 -0.489 RESID 93 (D): N 116.461 116.461 118.328 -1.867 RESID 93 (D): HA 4.476 4.476 4.582 -0.106 RESID 93 (D): CA 49.525 49.525 53.959 -4.434 RESID 93 (D): CB 35.183 35.183 40.728 -5.545 RESID 93 (D): H 7.881 7.881 8.434 -0.553 RESID 94 (K): N 125.494 125.494 124.410 1.084 RESID 94 (K): HA 3.668 3.668 4.077 -0.409 RESID 94 (K): CA 55.976 55.976 58.648 -2.672 RESID 94 (K): CB 31.414 31.414 32.300 -0.886 RESID 94 (K): H 7.596 7.596 8.560 -0.964 RESID 95 (D): N 114.015 114.015 117.818 -3.803 RESID 95 (D): HA 4.415 4.415 4.638 -0.223 RESID 95 (D): CA 50.307 50.307 54.924 -4.617 RESID 95 (D): CB 36.774 36.774 41.770 -4.996 RESID 95 (D): H 8.097 8.097 7.916 0.181 RESID 96 (G): N 109.147 109.147 107.428 1.719 RESID 96 (G): CA 44.344 44.344 45.301 -0.957 RESID 96 (G): H 7.677 7.677 8.529 -0.852 RESID 97 (N): N 119.575 119.575 118.729 0.846 RESID 97 (N): HA 4.500 4.500 4.928 -0.428 RESID 97 (N): CA 49.916 49.916 52.594 -2.678 RESID 97 (N): CB 35.183 35.183 39.022 -3.839 RESID 97 (N): H 8.252 8.252 8.291 -0.039 RESID 98 (G): N 112.465 112.465 105.959 6.506 RESID 98 (G): CA 42.292 42.292 45.833 -3.541 RESID 98 (G): H 10.462 10.462 8.392 2.070 RESID 99 (Y): N 116.256 116.256 118.038 -1.782 RESID 99 (Y): HA 4.882 4.882 4.869 0.013 RESID 99 (Y): CA 53.582 53.582 56.856 -3.274 RESID 99 (Y): CB 39.981 39.981 41.908 -1.927 RESID 99 (Y): H 7.557 7.557 7.660 -0.103 RESID 100 (I): N 126.957 126.957 121.600 5.357 RESID 100 (I): HA 4.457 4.457 4.297 0.160 RESID 100 (I): CA 58.616 58.616 60.980 -2.364 RESID 100 (I): CB 36.432 36.432 39.770 -3.338 RESID 100 (I): H 9.972 9.972 9.152 0.820 RESID 101 (S): N 123.739 123.739 123.241 0.498 RESID 101 (S): HA 4.711 4.711 4.440 0.271 RESID 101 (S): CA 52.897 52.897 58.906 -6.009 RESID 101 (S): CB 64.134 64.134 64.192 -0.058 RESID 101 (S): H 8.844 8.844 8.635 0.209 RESID 102 (A): N 123.028 123.028 127.208 -4.180 RESID 102 (A): HA 3.711 3.711 4.206 -0.495 RESID 102 (A): CA 53.093 53.093 54.885 -1.792 RESID 102 (A): CB 15.114 15.114 18.896 -3.782 RESID 102 (A): H 9.178 9.178 8.636 0.542 RESID 103 (A): N 118.443 118.443 118.416 0.027 RESID 103 (A): HA 3.861 3.861 4.350 -0.489 RESID 103 (A): CA 52.409 52.409 52.618 -0.209 RESID 103 (A): CB 15.456 15.456 17.712 -2.256 RESID 103 (A): H 8.132 8.132 8.354 -0.222 RESID 104 (E): N 120.139 120.139 120.725 -0.586 RESID 104 (E): HA 3.839 3.839 4.162 -0.323 RESID 104 (E): CA 56.563 56.563 59.475 -2.913 RESID 104 (E): CB 26.400 26.400 29.658 -3.258 RESID 104 (E): H 7.786 7.786 7.660 0.126 RESID 105 (L): N 121.545 121.545 119.172 2.373 RESID 105 (L): HA 3.902 3.902 3.943 -0.041 RESID 105 (L): CA 55.732 55.732 58.056 -2.324 RESID 105 (L): CB 40.209 40.209 41.796 -1.587 RESID 105 (L): H 8.240 8.240 8.155 0.085 RESID 106 (R): N 118.625 118.625 115.988 2.637 RESID 106 (R): HA 3.839 3.839 4.103 -0.264 RESID 106 (R): CA 57.345 57.345 58.873 -1.528 RESID 106 (R): CB 30.390 30.390 29.676 0.714 RESID 106 (R): H 8.761 8.761 8.215 0.546 RESID 107 (H): N 119.052 119.052 117.800 1.252 RESID 107 (H): HA 3.902 3.902 4.405 -0.503 RESID 107 (H): CA 56.807 56.807 59.464 -2.657 RESID 107 (H): CB 27.198 27.198 30.625 -3.427 RESID 107 (H): H 7.946 7.946 7.538 0.408 RESID 108 (V): N 119.160 119.160 119.975 -0.815 RESID 108 (V): HA 3.442 3.442 3.731 -0.289 RESID 108 (V): CA 64.285 64.285 66.118 -1.833 RESID 108 (V): CB 28.908 28.908 31.713 -2.805 RESID 108 (V): H 7.736 7.736 8.942 -1.206 RESID 109 (M): N 115.333 115.333 118.751 -3.418 RESID 109 (M): HA 4.139 4.139 3.929 0.210 RESID 109 (M): CA 54.686 54.686 58.020 -3.334 RESID 109 (M): CB 29.706 29.706 31.597 -1.891 RESID 109 (M): H 8.074 8.074 8.094 -0.020 RESID 110 (T): N 116.714 116.714 114.540 2.174 RESID 110 (T): HA 3.935 3.935 4.078 -0.143 RESID 110 (T): CA 63.845 63.845 65.616 -1.771 RESID 110 (T): CB 66.072 66.072 68.396 -2.324 RESID 110 (T): H 8.515 8.515 7.627 0.888 RESID 111 (N): N 123.784 123.784 120.096 3.688 RESID 111 (N): HA 4.242 4.242 4.565 -0.323 RESID 111 (N): CA 53.093 53.093 55.158 -2.065 RESID 111 (N): CB 35.292 35.292 38.129 -2.837 RESID 111 (N): H 7.890 7.890 7.508 0.382 RESID 112 (L): N 118.227 118.227 116.146 2.081 RESID 112 (L): HA 4.115 4.115 4.249 -0.134 RESID 112 (L): CA 52.653 52.653 55.161 -2.508 RESID 112 (L): CB 39.738 39.738 42.140 -2.402 RESID 112 (L): H 7.621 7.621 7.429 0.192 RESID 113 (G): N 106.787 106.787 105.807 0.980 RESID 113 (G): CA 42.536 42.536 44.907 -2.371 RESID 113 (G): H 7.701 7.701 7.467 0.234 RESID 114 (E): N 120.288 120.288 118.820 1.468 RESID 114 (E): HA 4.242 4.242 4.537 -0.295 RESID 114 (E): CA 52.067 52.067 53.654 -1.587 RESID 114 (E): CB 26.616 26.616 29.908 -3.292 RESID 114 (E): H 7.864 7.864 7.787 0.077 RESID 115 (K): N 124.987 124.987 125.583 -0.596 RESID 115 (K): HA 4.223 4.223 4.252 -0.029 RESID 115 (K): CA 52.848 52.848 56.398 -3.550 RESID 115 (K): CB 30.957 30.957 31.457 -0.500 RESID 115 (K): H 8.491 8.491 8.410 0.081 RESID 116 (L): N 124.912 124.912 122.190 2.722 RESID 116 (L): HA 4.712 4.712 4.743 -0.031 RESID 116 (L): CA 51.089 51.089 53.120 -2.031 RESID 116 (L): CB 42.588 42.588 44.211 -1.623 RESID 116 (L): H 7.978 7.978 7.845 0.133 RESID 117 (T): N 114.220 114.220 114.453 -0.233 RESID 117 (T): HA 4.302 4.302 4.289 0.013 RESID 117 (T): CA 57.834 57.834 60.400 -2.566 RESID 117 (T): CB 68.580 68.580 70.467 -1.887 RESID 117 (T): H 9.093 9.093 8.134 0.959 RESID 118 (D): N 120.925 120.925 120.403 0.522 RESID 118 (D): HA 4.058 4.058 4.271 -0.213 RESID 118 (D): CA 55.243 55.243 58.187 -2.944 RESID 118 (D): CB 37.002 37.002 40.870 -3.868 RESID 118 (D): H 8.764 8.764 8.651 0.113 RESID 119 (E): N 119.395 119.395 118.054 1.341 RESID 119 (E): HA 3.927 3.927 3.955 -0.028 RESID 119 (E): CA 57.149 57.149 59.278 -2.129 RESID 119 (E): CB 25.931 25.931 28.883 -2.951 RESID 119 (E): H 8.509 8.509 8.682 -0.173 RESID 120 (E): N 119.909 119.909 118.811 1.098 RESID 120 (E): HA 3.896 3.896 4.184 -0.288 RESID 120 (E): CA 56.319 56.319 58.760 -2.441 RESID 120 (E): CB 25.830 25.830 29.555 -3.725 RESID 120 (E): H 7.585 7.585 7.729 -0.144 RESID 121 (V): N 122.092 122.092 117.258 4.834 RESID 121 (V): HA 3.442 3.442 4.020 -0.578 RESID 121 (V): CA 64.090 64.090 64.938 -0.848 RESID 121 (V): CB 28.680 28.680 31.157 -2.478 RESID 121 (V): H 7.849 7.849 7.204 0.645 RESID 122 (D): N 120.167 120.167 121.135 -0.968 RESID 122 (D): HA 4.157 4.157 4.350 -0.193 RESID 122 (D): CA 54.901 54.901 58.324 -3.423 RESID 122 (D): CB 37.572 37.572 40.894 -3.322 RESID 122 (D): H 7.912 7.912 8.912 -1.000 RESID 123 (E): N 119.087 119.087 118.495 0.592 RESID 123 (E): HA 3.896 3.896 4.156 -0.260 RESID 123 (E): CA 56.612 56.612 58.948 -2.336 RESID 123 (E): CB 26.172 26.172 29.466 -3.294 RESID 123 (E): H 7.839 7.839 7.709 0.130 RESID 124 (M): N 118.897 118.897 118.250 0.647 RESID 124 (M): HA 3.867 3.867 4.257 -0.390 RESID 124 (M): CA 56.905 56.905 59.219 -2.314 RESID 124 (M): CB 29.250 29.250 33.199 -3.949 RESID 124 (M): H 7.433 7.433 7.406 0.027 RESID 125 (I): N 118.001 118.001 116.062 1.939 RESID 125 (I): HA 3.380 3.380 3.917 -0.537 RESID 125 (I): CA 60.131 60.131 64.161 -4.030 RESID 125 (I): CB 33.240 33.240 37.605 -4.365 RESID 125 (I): H 7.658 7.658 8.614 -0.956 RESID 126 (R): N 117.720 117.720 119.486 -1.766 RESID 126 (R): HA 3.883 3.883 4.085 -0.202 RESID 126 (R): CA 56.673 56.673 59.378 -2.705 RESID 126 (R): CB 29.478 29.478 30.248 -0.770 RESID 126 (R): H 7.974 7.974 8.156 -0.182 RESID 127 (E): N 117.050 117.050 116.733 0.317 RESID 127 (E): HA 3.967 3.967 4.233 -0.266 RESID 127 (E): CA 56.319 56.319 57.410 -1.091 RESID 127 (E): CB 26.286 26.286 29.770 -3.484 RESID 127 (E): H 7.635 7.635 7.589 0.046 RESID 128 (A): N 116.966 116.966 118.668 -1.702 RESID 128 (A): HA 4.500 4.500 4.398 0.102 RESID 128 (A): CA 48.205 48.205 52.430 -4.225 RESID 128 (A): CB 20.105 20.105 20.019 0.086 RESID 128 (A): H 7.155 7.155 7.389 -0.234 RESID 129 (D): N 118.033 118.033 119.367 -1.334 RESID 129 (D): HA 4.351 4.351 4.897 -0.546 RESID 129 (D): CA 51.822 51.822 53.079 -1.257 RESID 129 (D): CB 37.686 37.686 41.812 -4.126 RESID 129 (D): H 7.806 7.806 7.684 0.122 RESID 130 (I): N 127.927 127.927 121.931 5.996 RESID 130 (I): HA 3.797 3.797 4.133 -0.336 RESID 130 (I): CA 60.522 60.522 62.718 -2.196 RESID 130 (I): CB 36.090 36.090 38.066 -1.976 RESID 130 (I): H 8.115 8.115 8.502 -0.387 RESID 131 (D): N 116.634 116.634 119.775 -3.141 RESID 131 (D): HA 4.343 4.343 4.692 -0.349 RESID 131 (D): CA 51.187 51.187 53.570 -2.383 RESID 131 (D): CB 37.468 37.468 41.298 -3.830 RESID 131 (D): H 8.202 8.202 7.860 0.342 RESID 132 (G): N 108.586 108.586 108.563 0.023 RESID 132 (G): CA 44.638 44.638 45.889 -1.251 RESID 132 (G): H 7.535 7.535 7.662 -0.127 RESID 133 (D): N 120.377 120.377 120.149 0.228 RESID 133 (D): HA 4.351 4.351 4.585 -0.234 RESID 133 (D): CA 50.942 50.942 54.319 -3.377 RESID 133 (D): CB 37.458 37.458 41.288 -3.830 RESID 133 (D): H 8.215 8.215 8.777 -0.562 RESID 134 (G): N 112.226 112.226 107.625 4.601 RESID 134 (G): CA 43.122 43.122 45.351 -2.229 RESID 134 (G): H 9.971 9.971 8.574 1.397 RESID 135 (Q): N 115.229 115.229 117.118 -1.889 RESID 135 (Q): HA 4.131 4.131 4.851 -0.720 RESID 135 (Q): CA 50.454 50.454 54.698 -4.244 RESID 135 (Q): CB 30.614 30.614 34.048 -3.434 RESID 135 (Q): H 7.835 7.835 7.562 0.273 RESID 136 (V): N 125.238 125.238 121.804 3.434 RESID 136 (V): HA 5.096 5.096 4.426 0.670 RESID 136 (V): CA 58.713 58.713 60.582 -1.869 RESID 136 (V): CB 31.416 31.416 33.018 -1.602 RESID 136 (V): H 8.958 8.958 9.089 -0.131 RESID 137 (N): N 129.058 129.058 126.088 2.970 RESID 137 (N): HA 5.226 5.226 4.858 0.368 RESID 137 (N): CA 48.352 48.352 52.140 -3.788 RESID 137 (N): CB 35.640 35.640 39.087 -3.447 RESID 137 (N): H 9.435 9.435 8.574 0.861 RESID 138 (Y): N 118.627 118.627 117.594 1.033 RESID 138 (Y): HA 3.192 3.192 4.593 -1.401 RESID 138 (Y): CA 59.669 59.669 60.949 -1.280 RESID 138 (Y): CB 37.572 37.572 37.889 -0.317 RESID 138 (Y): H 8.146 8.146 7.820 0.326 RESID 139 (E): N 118.701 118.701 119.384 -0.683 RESID 139 (E): HA 3.511 3.511 4.005 -0.494 RESID 139 (E): CA 57.540 57.540 58.883 -1.343 RESID 139 (E): CB 26.274 26.274 28.979 -2.705 RESID 139 (E): H 7.974 7.974 7.626 0.348 RESID 140 (E): N 119.774 119.774 119.534 0.240 RESID 140 (E): HA 3.911 3.911 4.119 -0.208 RESID 140 (E): CA 56.025 56.025 59.032 -3.007 RESID 140 (E): CB 26.274 26.274 29.488 -3.214 RESID 140 (E): H 8.676 8.676 7.807 0.869 RESID 141 (F): N 124.074 124.074 120.210 3.864 RESID 141 (F): HA 3.647 3.647 4.007 -0.360 RESID 141 (F): CA 59.447 59.447 61.018 -1.571 RESID 141 (F): CB 37.686 37.686 38.712 -1.026 RESID 141 (F): H 8.507 8.507 7.543 0.964 RESID 142 (V): N 119.203 119.203 115.910 3.293 RESID 142 (V): HA 2.958 2.958 3.209 -0.251 RESID 142 (V): CA 64.432 64.432 65.038 -0.606 RESID 142 (V): CB 28.908 28.908 30.953 -2.045 RESID 142 (V): H 8.639 8.639 7.289 1.350 RESID 143 (Q): N 120.173 120.173 119.686 0.487 RESID 143 (Q): HA 3.671 3.671 3.981 -0.310 RESID 143 (Q): CA 56.514 56.514 58.711 -2.197 RESID 143 (Q): CB 25.246 25.246 28.589 -3.343 RESID 143 (Q): H 7.818 7.818 7.479 0.339 RESID 144 (M): N 118.573 118.573 115.027 3.546 RESID 144 (M): HA 3.882 3.882 4.315 -0.433 RESID 144 (M): CA 55.683 55.683 56.796 -1.113 RESID 144 (M): CB 28.110 28.110 32.394 -4.284 RESID 144 (M): H 7.403 7.403 7.961 -0.558 RESID 145 (M): N 114.053 114.053 118.841 -4.788 RESID 145 (M): HA 3.940 3.940 4.223 -0.283 RESID 145 (M): CA 53.630 53.630 58.892 -5.262 RESID 145 (M): CB 29.592 29.592 32.948 -3.356 RESID 145 (M): H 7.534 7.534 7.497 0.037 RESID 146 (T): N 109.275 109.275 114.980 -5.705 RESID 146 (T): HA 4.175 4.175 4.128 0.047 RESID 146 (T): CA 59.251 59.251 64.448 -5.197 RESID 146 (T): CB 67.896 67.896 69.190 -1.294 RESID 146 (T): H 7.554 7.554 7.837 -0.283 RESID 147 (A): N 126.913 126.913 122.910 4.003 RESID 147 (A): HA 4.117 4.117 4.569 -0.452 RESID 147 (A): CA 50.307 50.307 50.932 -0.625 RESID 147 (A): CB 16.336 16.336 20.086 -3.750 RESID 147 (A): H 7.406 7.406 7.439 -0.033 N HA C CA CB H RESID 3 (Q): -1.235 -0.450 ----- -2.637 -0.811 -0.289 RESID 4 (L): 1.922 -0.650 ----- -3.516 -3.088 -0.376 RESID 5 (T): 1.800 -0.291 ----- -5.907 -0.460 0.845 RESID 6 (E): -1.765 -0.385 ----- -2.288 0.069 0.161 RESID 7 (E): 2.362 -0.387 ----- -1.026 -2.645 -0.176 RESID 8 (Q): 3.231 -0.364 ----- -1.771 -2.768 -0.032 RESID 9 (I): 2.830 -0.564 ----- 2.128 -4.113 0.779 RESID 10 (A): -1.878 -0.391 ----- -2.006 -3.678 -0.543 RESID 11 (E): 0.088 -0.294 ----- -1.405 -3.476 -0.562 RESID 12 (F): -0.374 0.414 ----- -4.521 -4.343 0.491 RESID 13 (K): 4.558 -0.516 ----- -0.740 -2.462 1.396 RESID 14 (E): 3.314 -0.518 ----- -1.316 -3.597 -0.301 RESID 15 (A): -0.409 -0.251 ----- -1.798 -3.667 0.138 RESID 16 (F): 0.237 -1.103 ----- -1.144 -2.614 0.262 RESID 17 (S): -1.180 -0.293 ----- -1.195 -2.150 -0.864 RESID 18 (L): 0.992 -0.021 ----- -2.360 -2.397 0.044 RESID 19 (F): 0.339 -0.353 ----- -1.714 -5.646 -0.083 RESID 20 (D): -3.927 0.103 ----- -4.098 -2.649 -0.295 RESID 21 (K): 0.788 -0.347 ----- -2.080 -2.750 -0.447 RESID 22 (D): -4.678 -0.199 ----- -5.421 -4.535 0.074 RESID 23 (G): 2.868 ----- ----- -1.700 ----- -1.442 RESID 24 (D): 0.011 -0.440 ----- -2.782 -3.561 0.086 RESID 25 (G): 5.628 ----- ----- -2.638 ----- 2.332 RESID 26 (T): 2.204 -0.214 ----- -3.243 -1.953 -0.297 RESID 27 (I): 7.637 -0.634 ----- -2.004 -1.493 1.802 RESID 28 (T): -4.495 0.341 ----- -5.765 0.036 -0.217 RESID 29 (T): -1.034 -0.499 ----- 0.763 -3.366 0.604 RESID 30 (K): 0.661 -0.411 ----- -2.165 -2.745 -0.626 RESID 31 (E): 3.625 -0.413 ----- -0.539 -2.308 -0.862 RESID 32 (L): 1.919 -0.175 ----- -1.006 -0.026 0.910 RESID 33 (G): -0.478 ----- ----- 0.051 ----- 0.150 RESID 34 (T): 1.116 -0.483 ----- 1.480 -2.455 0.133 RESID 35 (V): 0.942 ----- ----- ----- ----- -0.207 RESID 36 (M): -0.817 -0.317 ----- -1.556 -2.369 0.170 RESID 37 (R): -0.683 0.609 ----- -2.235 -2.798 0.462 RESID 38 (S): 5.027 -0.195 ----- -0.826 3.906 0.323 RESID 39 (L): -3.229 -0.255 ----- -3.440 -2.155 -0.287 RESID 40 (G): -2.463 ----- ----- -2.806 ----- -0.505 RESID 41 (Q): -1.474 -0.287 ----- -3.534 -0.621 0.116 RESID 42 (N): -1.808 0.094 ----- -2.460 -3.677 0.105 RESID 43 (P): ----- -0.054 ----- ----- ----- ----- RESID 44 (T): -7.605 -0.058 ----- -4.368 0.625 0.239 RESID 45 (E): -6.974 0.038 ----- -2.949 -3.467 0.549 RESID 46 (A): 0.929 -0.241 ----- -2.261 -3.350 -0.164 RESID 47 (E): -0.702 -0.245 ----- -2.620 -3.339 0.091 RESID 48 (L): 4.184 -0.107 ----- -2.901 -0.214 -0.021 RESID 49 (Q): -1.207 -0.087 ----- -3.378 -0.511 -0.049 RESID 50 (D): 1.084 -0.339 ----- -1.743 -3.010 0.295 RESID 51 (M): 1.207 -0.568 ----- -0.111 -4.484 0.203 RESID 52 (I): -2.338 -0.390 ----- -3.293 -3.269 -1.534 RESID 53 (N): -0.888 -0.442 ----- -2.759 -3.427 0.765 RESID 54 (E): 0.047 -0.365 ----- -1.998 -4.061 -0.833 RESID 55 (V): -3.517 0.040 ----- -3.538 -1.476 -0.682 RESID 56 (D): 0.527 -0.217 ----- -1.934 -1.661 -0.321 RESID 57 (A): 7.452 -0.086 ----- -3.008 -2.171 0.166 RESID 58 (D): -3.389 -0.211 ----- -3.259 -4.532 -0.248 RESID 59 (G): -1.251 ----- ----- -1.723 ----- -0.240 RESID 60 (N): -3.053 -0.268 ----- -3.523 -2.618 -0.598 RESID 61 (G): 6.518 ----- ----- -3.431 ----- 1.878 RESID 62 (T): -2.762 0.127 ----- -3.472 ----- 0.241 RESID 63 (I): 2.987 0.559 ----- -2.147 -4.704 0.657 RESID 64 (D): 6.215 -0.074 ----- -2.809 -7.005 0.159 RESID 65 (F): -0.848 -0.317 ----- -2.612 -4.212 -0.011 RESID 67 (E): 0.070 -0.205 ----- -2.807 -2.856 -0.931 RESID 68 (F): 3.959 -0.538 ----- -1.692 -1.884 1.123 RESID 69 (L): 1.306 -0.887 ----- -2.348 -3.225 0.690 RESID 70 (T): 4.031 -0.429 ----- -1.739 -3.078 0.090 RESID 71 (M): 0.695 -0.353 ----- -1.591 -1.826 0.197 RESID 72 (M): -1.434 -0.477 ----- -3.322 -3.209 0.492 RESID 73 (A): -1.904 -0.180 ----- -3.124 -2.667 0.318 RESID 74 (R): -1.846 -0.216 ----- -2.693 -1.880 -0.488 RESID 75 (K): -1.252 -0.296 ----- -3.803 -6.186 0.111 RESID 76 (M): 2.315 -0.414 ----- -1.536 -2.086 -0.145 RESID 77 (K): -3.185 -0.213 ----- -2.107 -1.357 0.129 RESID 78 (D): -1.184 -0.132 ----- -3.279 ----- -0.427 RESID 79 (T): 0.953 -0.195 ----- -3.050 -2.262 -0.087 RESID 80 (D): 0.130 -0.394 ----- -3.642 -4.497 -0.085 RESID 81 (S): 1.993 -0.195 ----- -2.603 -3.294 -0.291 RESID 82 (E): -0.523 -0.183 ----- -2.833 0.357 -0.415 RESID 83 (E): 1.927 -0.236 ----- -2.736 0.032 -0.847 RESID 84 (E): -0.626 -0.551 ----- -1.570 -3.837 0.369 RESID 85 (I): 0.703 -0.371 ----- -1.420 -3.974 -0.136 RESID 86 (R): 3.193 -0.208 ----- -1.776 -2.890 -0.233 RESID 87 (E): 0.169 -0.341 ----- -0.867 -3.301 0.301 RESID 88 (A): 1.152 -0.729 ----- -0.349 -5.251 0.244 RESID 89 (F): -2.696 -1.176 ----- -2.758 -2.813 0.578 RESID 90 (R): -1.185 -0.484 ----- -2.427 -2.171 -0.213 RESID 91 (V): 0.227 -0.565 ----- -1.202 -3.350 -0.450 RESID 92 (F): -5.586 -0.357 ----- -1.181 -1.394 -0.489 RESID 93 (D): -1.867 -0.106 ----- -4.434 -5.545 -0.553 RESID 94 (K): 1.084 -0.409 ----- -2.672 -0.886 -0.964 RESID 95 (D): -3.803 -0.223 ----- -4.617 -4.996 0.181 RESID 96 (G): 1.719 ----- ----- -0.957 ----- -0.852 RESID 97 (N): 0.846 -0.428 ----- -2.678 -3.839 -0.039 RESID 98 (G): 6.506 ----- ----- -3.541 ----- 2.070 RESID 99 (Y): -1.782 0.013 ----- -3.274 -1.927 -0.103 RESID 100 (I): 5.357 0.160 ----- -2.364 -3.338 0.820 RESID 101 (S): 0.498 0.271 ----- -6.009 -0.058 0.209 RESID 102 (A): -4.180 -0.495 ----- -1.792 -3.782 0.542 RESID 103 (A): 0.027 -0.489 ----- -0.209 -2.256 -0.222 RESID 104 (E): -0.586 -0.323 ----- -2.913 -3.258 0.126 RESID 105 (L): 2.373 -0.041 ----- -2.324 -1.587 0.085 RESID 106 (R): 2.637 -0.264 ----- -1.528 0.714 0.546 RESID 107 (H): 1.252 -0.503 ----- -2.657 -3.427 0.408 RESID 108 (V): -0.815 -0.289 ----- -1.833 -2.805 -1.206 RESID 109 (M): -3.418 0.210 ----- -3.334 -1.891 -0.020 RESID 110 (T): 2.174 -0.143 ----- -1.771 -2.324 0.888 RESID 111 (N): 3.688 -0.323 ----- -2.065 -2.837 0.382 RESID 112 (L): 2.081 -0.134 ----- -2.508 -2.402 0.192 RESID 113 (G): 0.980 ----- ----- -2.371 ----- 0.234 RESID 114 (E): 1.468 -0.295 ----- -1.587 -3.292 0.077 RESID 115 (K): -0.596 -0.029 ----- -3.550 -0.500 0.081 RESID 116 (L): 2.722 -0.031 ----- -2.031 -1.623 0.133 RESID 117 (T): -0.233 0.013 ----- -2.566 -1.887 0.959 RESID 118 (D): 0.522 -0.213 ----- -2.944 -3.868 0.113 RESID 119 (E): 1.341 -0.028 ----- -2.129 -2.951 -0.173 RESID 120 (E): 1.098 -0.288 ----- -2.441 -3.725 -0.144 RESID 121 (V): 4.834 -0.578 ----- -0.848 -2.478 0.645 RESID 122 (D): -0.968 -0.193 ----- -3.423 -3.322 -1.000 RESID 123 (E): 0.592 -0.260 ----- -2.336 -3.294 0.130 RESID 124 (M): 0.647 -0.390 ----- -2.314 -3.949 0.027 RESID 125 (I): 1.939 -0.537 ----- -4.030 -4.365 -0.956 RESID 126 (R): -1.766 -0.202 ----- -2.705 -0.770 -0.182 RESID 127 (E): 0.317 -0.266 ----- -1.091 -3.484 0.046 RESID 128 (A): -1.702 0.102 ----- -4.225 0.086 -0.234 RESID 129 (D): -1.334 -0.546 ----- -1.257 -4.126 0.122 RESID 130 (I): 5.996 -0.336 ----- -2.196 -1.976 -0.387 RESID 131 (D): -3.141 -0.349 ----- -2.383 -3.830 0.342 RESID 132 (G): 0.023 ----- ----- -1.251 ----- -0.127 RESID 133 (D): 0.228 -0.234 ----- -3.377 -3.830 -0.562 RESID 134 (G): 4.601 ----- ----- -2.229 ----- 1.397 RESID 135 (Q): -1.889 -0.720 ----- -4.244 -3.434 0.273 RESID 136 (V): 3.434 0.670 ----- -1.869 -1.602 -0.131 RESID 137 (N): 2.970 0.368 ----- -3.788 -3.447 0.861 RESID 138 (Y): 1.033 -1.401 ----- -1.280 -0.317 0.326 RESID 139 (E): -0.683 -0.494 ----- -1.343 -2.705 0.348 RESID 140 (E): 0.240 -0.208 ----- -3.007 -3.214 0.869 RESID 141 (F): 3.864 -0.360 ----- -1.571 -1.026 0.964 RESID 142 (V): 3.293 -0.251 ----- -0.606 -2.045 1.350 RESID 143 (Q): 0.487 -0.310 ----- -2.197 -3.343 0.339 RESID 144 (M): 3.546 -0.433 ----- -1.113 -4.284 -0.558 RESID 145 (M): -4.788 -0.283 ----- -5.262 -3.356 0.037 RESID 146 (T): -5.705 0.047 ----- -5.197 -1.294 -0.283 RESID 147 (A): 4.003 -0.452 ----- -0.625 -3.750 -0.033 DATA CS_STAT_INFO N RMS: 2.857 ppm Count: 144 Average Difference: -0.409 +/- 2.838 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 155 Average Difference: 0.224 +/- 0.317 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: 2.714 ppm Count: 143 Average Difference: 2.382 +/- 1.305 ppm DATA CS_STAT_INFO CB RMS: 3.070 ppm Count: 129 Average Difference: 2.656 +/- 1.547 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 144 Average Difference: -0.072 +/- 0.622 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.378 120.378 121.416 -1.038 RESID 2 (D): HA 4.585 4.585 4.728 -0.143 RESID 2 (D): CA 51.960 51.960 54.895 -2.934 RESID 2 (D): H 8.506 8.506 8.770 -0.264 RESID 3 (Q): N 119.707 119.707 118.253 1.454 RESID 3 (Q): HA 4.212 4.212 4.614 -0.402 RESID 3 (Q): CA 52.735 52.735 55.172 -2.437 RESID 3 (Q): CB 31.074 31.074 31.673 -0.599 RESID 3 (Q): H 8.208 8.208 8.197 0.011 RESID 4 (L): N 123.069 123.069 118.708 4.361 RESID 4 (L): HA 4.140 4.140 4.947 -0.807 RESID 4 (L): CA 51.658 51.658 55.575 -3.917 RESID 4 (L): CB 39.624 39.624 41.903 -2.279 RESID 4 (L): H 8.181 8.181 8.601 -0.420 RESID 5 (T): N 112.909 112.909 114.815 -1.906 RESID 5 (T): HA 4.322 4.322 4.340 -0.018 RESID 5 (T): CA 57.687 57.687 64.197 -6.510 RESID 5 (T): CB 68.580 68.580 68.667 -0.087 RESID 5 (T): H 8.607 8.607 7.808 0.799 RESID 6 (E): N 120.224 120.224 121.592 -1.368 RESID 6 (E): HA 3.825 3.825 4.095 -0.270 RESID 6 (E): CA 57.247 57.247 59.497 -2.250 RESID 6 (E): CB 29.136 29.136 29.439 -0.304 RESID 6 (E): H 8.877 8.877 8.404 0.473 RESID 7 (E): N 119.350 119.350 115.409 3.941 RESID 7 (E): HA 3.917 3.917 4.171 -0.254 RESID 7 (E): CA 57.198 57.198 57.740 -0.542 RESID 7 (E): CB 26.274 26.274 29.151 -2.877 RESID 7 (E): H 8.524 8.524 8.613 -0.089 RESID 8 (Q): N 119.917 119.917 118.128 1.789 RESID 8 (Q): HA 3.903 3.903 4.167 -0.264 RESID 8 (Q): CA 55.976 55.976 58.249 -2.273 RESID 8 (Q): CB 26.400 26.400 29.677 -3.277 RESID 8 (Q): H 7.603 7.603 7.618 -0.015 RESID 9 (I): N 119.503 119.503 110.405 9.098 RESID 9 (I): HA 3.639 3.639 4.580 -0.941 RESID 9 (I): CA 63.796 63.796 60.398 3.398 RESID 9 (I): CB 35.178 35.178 38.129 -2.951 RESID 9 (I): H 8.260 8.260 7.511 0.749 RESID 10 (A): N 121.044 121.044 125.649 -4.605 RESID 10 (A): HA 3.961 3.961 4.294 -0.333 RESID 10 (A): CA 52.702 52.702 54.422 -1.720 RESID 10 (A): CB 15.114 15.114 18.869 -3.755 RESID 10 (A): H 7.840 7.840 7.897 -0.057 RESID 11 (E): N 119.113 119.113 118.658 0.455 RESID 11 (E): HA 3.908 3.908 4.422 -0.514 RESID 11 (E): CA 56.563 56.563 58.150 -1.587 RESID 11 (E): CB 26.400 26.400 29.878 -3.478 RESID 11 (E): H 7.635 7.635 8.286 -0.651 RESID 12 (F): N 119.574 119.574 120.234 -0.660 RESID 12 (F): HA 4.786 4.786 4.369 0.417 RESID 12 (F): CA 56.954 56.954 61.950 -4.996 RESID 12 (F): CB 35.064 35.064 39.483 -4.419 RESID 12 (F): H 8.441 8.441 8.455 -0.014 RESID 13 (K): N 123.454 123.454 119.600 3.854 RESID 13 (K): HA 3.903 3.903 4.408 -0.505 RESID 13 (K): CA 57.296 57.296 58.228 -0.932 RESID 13 (K): CB 29.592 29.592 32.047 -2.455 RESID 13 (K): H 9.103 9.103 8.123 0.980 RESID 14 (E): N 119.525 119.525 117.708 1.817 RESID 14 (E): HA 3.911 3.911 4.348 -0.437 RESID 14 (E): CA 56.465 56.465 57.790 -1.325 RESID 14 (E): CB 26.502 26.502 30.049 -3.547 RESID 14 (E): H 7.667 7.667 8.171 -0.504 RESID 15 (A): N 121.983 121.983 122.500 -0.517 RESID 15 (A): HA 3.961 3.961 4.207 -0.246 RESID 15 (A): CA 52.751 52.751 54.736 -1.985 RESID 15 (A): CB 15.228 15.228 19.009 -3.781 RESID 15 (A): H 7.816 7.816 7.766 0.050 RESID 16 (F): N 118.874 118.874 119.162 -0.288 RESID 16 (F): HA 3.095 3.095 4.142 -1.047 RESID 16 (F): CA 59.544 59.544 60.769 -1.224 RESID 16 (F): CB 36.774 36.774 39.193 -2.419 RESID 16 (F): H 8.764 8.764 8.653 0.111 RESID 17 (S): N 111.578 111.578 112.806 -1.228 RESID 17 (S): HA 3.979 3.979 4.243 -0.264 RESID 17 (S): CA 58.567 58.567 60.041 -1.474 RESID 17 (S): CB 60.600 60.600 62.790 -2.190 RESID 17 (S): H 7.825 7.825 8.699 -0.874 RESID 18 (L): N 121.167 121.167 120.024 1.143 RESID 18 (L): HA 3.947 3.947 4.009 -0.062 RESID 18 (L): CA 54.608 54.608 57.131 -2.523 RESID 18 (L): CB 39.638 39.638 42.138 -2.500 RESID 18 (L): H 7.240 7.240 7.479 -0.239 RESID 19 (F): N 114.405 114.405 113.476 0.929 RESID 19 (F): HA 3.911 3.911 4.368 -0.457 RESID 19 (F): CA 57.247 57.247 58.626 -1.379 RESID 19 (F): CB 33.810 33.810 39.624 -5.814 RESID 19 (F): H 7.090 7.090 7.361 -0.271 RESID 20 (D): N 115.823 115.823 120.425 -4.602 RESID 20 (D): HA 4.476 4.476 4.331 0.145 RESID 20 (D): CA 49.476 49.476 54.418 -4.942 RESID 20 (D): CB 36.782 36.782 39.627 -2.845 RESID 20 (D): H 7.662 7.662 7.949 -0.287 RESID 21 (K): N 124.906 124.906 123.339 1.567 RESID 21 (K): HA 3.786 3.786 4.136 -0.350 RESID 21 (K): CA 56.025 56.025 57.951 -1.926 RESID 21 (K): CB 29.700 29.700 32.447 -2.747 RESID 21 (K): H 7.539 7.539 8.009 -0.470 RESID 22 (D): N 113.550 113.550 117.931 -4.381 RESID 22 (D): HA 4.431 4.431 4.606 -0.175 RESID 22 (D): CA 49.965 49.965 54.811 -4.846 RESID 22 (D): CB 36.774 36.774 41.869 -5.095 RESID 22 (D): H 7.965 7.965 7.590 0.375 RESID 23 (G): N 109.354 109.354 107.066 2.288 RESID 23 (G): CA 44.442 44.442 46.221 -1.779 RESID 23 (G): H 7.606 7.606 8.511 -0.905 RESID 24 (D): N 120.643 120.643 121.214 -0.571 RESID 24 (D): HA 4.355 4.355 4.772 -0.417 RESID 24 (D): CA 51.040 51.040 53.654 -2.614 RESID 24 (D): CB 37.686 37.686 40.928 -3.242 RESID 24 (D): H 8.266 8.266 8.339 -0.073 RESID 25 (G): N 113.205 113.205 107.389 5.816 RESID 25 (G): CA 42.683 42.683 45.171 -2.488 RESID 25 (G): H 10.545 10.545 8.081 2.464 RESID 26 (T): N 112.852 112.852 110.137 2.715 RESID 26 (T): HA 5.170 5.170 5.296 -0.126 RESID 26 (T): CA 56.954 56.954 59.446 -2.492 RESID 26 (T): CB 69.948 69.948 72.061 -2.113 RESID 26 (T): H 8.020 8.020 7.874 0.146 RESID 27 (I): N 127.005 127.005 118.668 8.337 RESID 27 (I): HA 3.827 3.827 4.433 -0.606 RESID 27 (I): CA 57.931 57.931 59.397 -1.466 RESID 27 (I): CB 37.230 37.230 39.444 -2.214 RESID 27 (I): H 9.689 9.689 8.020 1.669 RESID 28 (T): N 116.439 116.439 120.761 -4.322 RESID 28 (T): HA 4.642 4.642 4.339 0.303 RESID 28 (T): CA 56.612 56.612 63.023 -6.411 RESID 28 (T): CB 69.606 69.606 69.000 0.606 RESID 28 (T): H 8.275 8.275 8.756 -0.481 RESID 29 (T): N 113.287 113.287 122.496 -9.209 RESID 29 (T): HA 3.635 3.635 4.146 -0.511 RESID 29 (T): CA 63.845 63.845 64.371 -0.526 RESID 29 (T): CB 65.616 65.616 68.624 -3.008 RESID 29 (T): H 9.054 9.054 8.607 0.447 RESID 30 (K): N 121.230 121.230 120.289 0.941 RESID 30 (K): HA 3.903 3.903 4.221 -0.318 RESID 30 (K): CA 56.465 56.465 58.271 -1.806 RESID 30 (K): CB 29.700 29.700 32.579 -2.879 RESID 30 (K): H 7.578 7.578 7.830 -0.252 RESID 31 (E): N 122.002 122.002 118.571 3.431 RESID 31 (E): HA 3.863 3.863 4.281 -0.418 RESID 31 (E): CA 57.149 57.149 56.843 0.306 RESID 31 (E): CB 26.058 26.058 28.676 -2.618 RESID 31 (E): H 7.712 7.712 8.524 -0.812 RESID 32 (L): N 119.130 119.130 119.655 -0.525 RESID 32 (L): HA 3.925 3.925 4.243 -0.318 RESID 32 (L): CA 55.529 55.529 56.696 -1.167 RESID 32 (L): CB 39.981 39.981 41.259 -1.278 RESID 32 (L): H 8.509 8.509 8.021 0.488 RESID 33 (G): N 103.747 103.747 105.572 -1.825 RESID 33 (G): CA 45.664 45.664 45.924 -0.260 RESID 33 (G): H 8.388 8.388 7.764 0.624 RESID 34 (T): N 117.487 117.487 116.708 0.779 RESID 34 (T): HA 3.795 3.795 4.584 -0.789 RESID 34 (T): CA 64.285 64.285 63.573 0.712 RESID 34 (T): CB 66.186 66.186 68.599 -2.413 RESID 34 (T): H 7.935 7.935 7.580 0.355 RESID 35 (V): N 120.287 120.287 119.178 1.109 RESID 35 (V): H 7.089 7.089 7.178 -0.089 RESID 36 (M): N 117.816 117.816 117.210 0.606 RESID 36 (M): HA 3.911 3.911 4.355 -0.444 RESID 36 (M): CA 57.101 57.101 58.285 -1.184 RESID 36 (M): CB 29.929 29.929 32.986 -3.057 RESID 36 (M): H 8.318 8.318 7.755 0.563 RESID 37 (R): N 117.706 117.706 119.803 -2.097 RESID 37 (R): HA 4.698 4.698 4.278 0.420 RESID 37 (R): CA 56.172 56.172 56.569 -0.397 RESID 37 (R): CB 27.084 27.084 28.247 -1.163 RESID 37 (R): H 8.233 8.233 7.991 0.242 RESID 38 (S): N 118.974 118.974 115.470 3.504 RESID 38 (S): HA 4.187 4.187 4.592 -0.405 RESID 38 (S): CA 59.251 59.251 59.808 -0.557 RESID 38 (S): CB 67.782 67.782 65.493 2.289 RESID 38 (S): H 7.874 7.874 8.689 -0.815 RESID 39 (L): N 118.835 118.835 121.982 -3.147 RESID 39 (L): HA 4.139 4.139 4.667 -0.528 RESID 39 (L): CA 51.333 51.333 55.054 -3.721 RESID 39 (L): CB 39.638 39.638 42.279 -2.641 RESID 39 (L): H 7.248 7.248 7.755 -0.507 RESID 40 (G): N 104.990 104.990 105.913 -0.923 RESID 40 (G): CA 42.878 42.878 45.611 -2.733 RESID 40 (G): H 7.471 7.471 7.925 -0.454 RESID 41 (Q): N 118.032 118.032 119.065 -1.033 RESID 41 (Q): HA 4.370 4.370 4.600 -0.230 RESID 41 (Q): CA 51.187 51.187 54.194 -3.007 RESID 41 (Q): CB 30.618 30.618 31.344 -0.726 RESID 41 (Q): H 7.860 7.860 7.637 0.223 RESID 42 (N): N 115.671 115.671 117.354 -1.683 RESID 42 (N): HA 5.094 5.094 5.115 -0.021 RESID 42 (N): CA 48.694 48.694 50.883 -2.189 RESID 42 (N): CB 36.554 36.554 40.376 -3.822 RESID 42 (N): H 8.561 8.561 8.521 0.040 RESID 43 (P): HA 4.711 4.711 4.623 0.088 RESID 44 (T): N 113.509 113.509 121.231 -7.722 RESID 44 (T): HA 4.321 4.321 4.353 -0.032 RESID 44 (T): CA 57.638 57.638 61.640 -4.002 RESID 44 (T): CB 68.466 68.466 67.485 0.981 RESID 44 (T): H 8.882 8.882 8.261 0.621 RESID 45 (E): N 120.506 120.506 127.325 -6.819 RESID 45 (E): HA 3.880 3.880 3.955 -0.075 RESID 45 (E): CA 57.101 57.101 59.717 -2.616 RESID 45 (E): CB 26.274 26.274 29.792 -3.518 RESID 45 (E): H 8.662 8.662 7.952 0.710 RESID 46 (A): N 120.586 120.586 119.330 1.256 RESID 46 (A): HA 3.925 3.925 4.211 -0.286 RESID 46 (A): CA 52.311 52.311 53.923 -1.612 RESID 46 (A): CB 15.080 15.080 18.334 -3.254 RESID 46 (A): H 8.139 8.139 8.417 -0.278 RESID 47 (E): N 118.171 118.171 119.201 -1.030 RESID 47 (E): HA 3.876 3.876 4.164 -0.288 RESID 47 (E): CA 56.270 56.270 58.949 -2.679 RESID 47 (E): CB 26.286 26.286 29.478 -3.192 RESID 47 (E): H 7.597 7.597 7.675 -0.078 RESID 48 (L): N 120.228 120.228 116.276 3.952 RESID 48 (L): HA 3.927 3.927 4.124 -0.197 RESID 48 (L): CA 55.048 55.048 57.690 -2.642 RESID 48 (L): CB 39.981 39.981 39.842 0.139 RESID 48 (L): H 7.848 7.848 7.540 0.308 RESID 49 (Q): N 117.910 117.910 118.253 -0.343 RESID 49 (Q): HA 3.901 3.901 4.092 -0.191 RESID 49 (Q): CA 55.732 55.732 58.987 -3.255 RESID 49 (Q): CB 27.882 27.882 28.494 -0.612 RESID 49 (Q): H 8.037 8.037 8.022 0.015 RESID 50 (D): N 119.284 119.284 119.138 0.146 RESID 50 (D): HA 4.157 4.157 4.489 -0.332 RESID 50 (D): CA 54.706 54.706 56.355 -1.649 RESID 50 (D): CB 37.572 37.572 41.059 -3.487 RESID 50 (D): H 8.010 8.010 7.658 0.352 RESID 51 (M): N 119.245 119.245 117.883 1.362 RESID 51 (M): HA 3.923 3.923 4.463 -0.540 RESID 51 (M): CA 56.563 56.563 58.092 -1.528 RESID 51 (M): CB 29.478 29.478 34.099 -4.621 RESID 51 (M): H 7.614 7.614 7.549 0.065 RESID 52 (I): N 117.584 117.584 120.472 -2.888 RESID 52 (I): HA 3.328 3.328 3.685 -0.357 RESID 52 (I): CA 61.890 61.890 65.342 -3.452 RESID 52 (I): CB 34.494 34.494 38.002 -3.508 RESID 52 (I): H 7.514 7.514 8.855 -1.341 RESID 53 (N): N 117.126 117.126 117.761 -0.635 RESID 53 (N): HA 4.222 4.222 4.616 -0.394 RESID 53 (N): CA 53.093 53.093 56.338 -3.245 RESID 53 (N): CB 35.292 35.292 38.670 -3.378 RESID 53 (N): H 8.418 8.418 7.783 0.635 RESID 54 (E): N 116.380 116.380 115.520 0.860 RESID 54 (E): HA 3.903 3.903 4.259 -0.356 RESID 54 (E): CA 56.123 56.123 57.793 -1.670 RESID 54 (E): CB 26.400 26.400 30.314 -3.914 RESID 54 (E): H 7.466 7.466 8.454 -0.988 RESID 55 (V): N 108.622 108.622 112.100 -3.478 RESID 55 (V): HA 4.314 4.314 4.280 0.034 RESID 55 (V): CA 58.176 58.176 61.682 -3.506 RESID 55 (V): CB 30.162 30.162 32.335 -2.173 RESID 55 (V): H 7.044 7.044 7.568 -0.524 RESID 56 (D): N 121.430 121.430 122.292 -0.862 RESID 56 (D): HA 4.390 4.390 4.607 -0.217 RESID 56 (D): CA 50.991 50.991 53.515 -2.524 RESID 56 (D): CB 36.896 36.896 38.472 -1.576 RESID 56 (D): H 7.561 7.561 8.313 -0.752 RESID 57 (A): N 131.840 131.840 124.257 7.583 RESID 57 (A): HA 4.053 4.053 4.151 -0.098 RESID 57 (A): CA 51.480 51.480 54.474 -2.994 RESID 57 (A): CB 16.793 16.793 19.222 -2.429 RESID 57 (A): H 8.357 8.357 8.050 0.307 RESID 58 (D): N 113.565 113.565 117.173 -3.608 RESID 58 (D): HA 4.490 4.490 4.717 -0.227 RESID 58 (D): CA 49.916 49.916 52.927 -3.011 RESID 58 (D): CB 36.774 36.774 40.989 -4.215 RESID 58 (D): H 7.985 7.985 8.220 -0.235 RESID 59 (G): N 108.187 108.187 108.993 -0.806 RESID 59 (G): CA 44.491 44.491 46.259 -1.768 RESID 59 (G): H 7.424 7.424 7.473 -0.049 RESID 60 (N): N 118.065 118.065 122.295 -4.230 RESID 60 (N): HA 4.446 4.446 4.730 -0.284 RESID 60 (N): CA 49.769 49.769 53.278 -3.509 RESID 60 (N): CB 36.554 36.554 39.116 -2.562 RESID 60 (N): H 7.919 7.919 8.536 -0.617 RESID 61 (G): N 113.247 113.247 109.032 4.215 RESID 61 (G): CA 42.878 42.878 46.653 -3.775 RESID 61 (G): H 10.485 10.485 8.698 1.787 RESID 62 (T): N 108.699 108.699 111.363 -2.664 RESID 62 (T): HA 4.580 4.580 4.685 -0.105 RESID 62 (T): CA 56.661 56.661 60.121 -3.460 RESID 62 (T): H 7.511 7.511 7.720 -0.209 RESID 63 (I): N 122.834 122.834 119.810 3.024 RESID 63 (I): HA 5.054 5.054 4.440 0.614 RESID 63 (I): CA 57.101 57.101 59.267 -2.166 RESID 63 (I): CB 37.344 37.344 41.697 -4.353 RESID 63 (I): H 8.741 8.741 8.080 0.661 RESID 64 (D): N 127.818 127.818 121.013 6.805 RESID 64 (D): HA 5.238 5.238 5.262 -0.024 RESID 64 (D): CA 49.378 49.378 52.227 -2.849 RESID 64 (D): CB 36.782 36.782 43.618 -6.836 RESID 64 (D): H 8.702 8.702 8.526 0.176 RESID 65 (F): N 118.653 118.653 118.797 -0.144 RESID 65 (F): HA 3.861 3.861 4.478 -0.617 RESID 65 (F): CA 60.717 60.717 63.094 -2.377 RESID 65 (F): CB 33.126 33.126 37.558 -4.432 RESID 65 (F): H 8.847 8.847 8.856 -0.009 RESID 67 (E): N 117.631 117.631 116.183 1.448 RESID 67 (E): HA 3.903 3.903 4.189 -0.286 RESID 67 (E): CA 56.337 56.337 57.505 -1.169 RESID 67 (E): CB 26.045 26.045 28.367 -2.322 RESID 67 (E): H 7.940 7.940 8.789 -0.849 RESID 68 (F): N 123.289 123.289 119.904 3.385 RESID 68 (F): HA 3.840 3.840 4.368 -0.528 RESID 68 (F): CA 58.727 58.727 60.525 -1.798 RESID 68 (F): CB 37.572 37.572 39.551 -1.979 RESID 68 (F): H 8.757 8.757 7.587 1.170 RESID 69 (L): N 118.867 118.867 117.445 1.422 RESID 69 (L): HA 3.245 3.245 3.996 -0.751 RESID 69 (L): CA 55.158 55.158 56.515 -1.357 RESID 69 (L): CB 38.256 38.256 41.434 -3.178 RESID 69 (L): H 8.403 8.403 8.015 0.388 RESID 70 (T): N 116.302 116.302 113.120 3.182 RESID 70 (T): HA 3.624 3.624 4.046 -0.422 RESID 70 (T): CA 63.843 63.843 65.487 -1.645 RESID 70 (T): CB 65.502 65.502 68.599 -3.097 RESID 70 (T): H 7.540 7.540 7.585 -0.045 RESID 71 (M): N 121.710 121.710 119.805 1.905 RESID 71 (M): HA 3.903 3.903 4.400 -0.497 RESID 71 (M): CA 56.303 56.303 57.797 -1.494 RESID 71 (M): CB 29.706 29.706 31.576 -1.870 RESID 71 (M): H 7.723 7.723 7.350 0.373 RESID 72 (M): N 116.535 116.535 118.981 -2.446 RESID 72 (M): HA 3.773 3.773 4.272 -0.499 RESID 72 (M): CA 53.307 53.307 56.994 -3.687 RESID 72 (M): CB 28.787 28.787 32.579 -3.792 RESID 72 (M): H 7.982 7.982 7.901 0.081 RESID 73 (A): N 121.584 121.584 122.582 -0.998 RESID 73 (A): HA 3.880 3.880 4.026 -0.146 RESID 73 (A): CA 52.095 52.095 55.035 -2.940 RESID 73 (A): CB 15.342 15.342 17.809 -2.467 RESID 73 (A): H 8.074 8.074 7.763 0.311 RESID 74 (R): N 115.784 115.784 118.954 -3.170 RESID 74 (R): HA 3.903 3.903 4.096 -0.193 RESID 74 (R): CA 55.731 55.731 58.705 -2.974 RESID 74 (R): CB 27.987 27.987 30.198 -2.211 RESID 74 (R): H 7.358 7.358 7.779 -0.421 RESID 75 (K): N 117.245 117.245 116.971 0.274 RESID 75 (K): HA 3.949 3.949 4.234 -0.285 RESID 75 (K): CA 53.947 53.947 56.974 -3.027 RESID 75 (K): CB 26.400 26.400 32.276 -5.876 RESID 75 (K): H 7.640 7.640 7.706 -0.066 RESID 76 (M): N 117.971 117.971 118.842 -0.871 RESID 76 (M): HA 4.242 4.242 4.367 -0.125 RESID 76 (M): CA 53.947 53.947 55.495 -1.548 RESID 76 (M): CB 29.478 29.478 32.454 -2.976 RESID 76 (M): H 7.794 7.794 7.502 0.292 RESID 77 (K): N 119.902 119.902 121.257 -1.355 RESID 77 (K): HA 4.152 4.152 4.270 -0.118 RESID 77 (K): CA 54.283 54.283 56.195 -1.912 RESID 77 (K): CB 29.478 29.478 31.468 -1.990 RESID 77 (K): H 7.622 7.622 7.768 -0.146 RESID 78 (D): N 119.146 119.146 121.610 -2.464 RESID 78 (D): HA 4.243 4.243 4.338 -0.095 RESID 78 (D): CA 52.061 52.061 55.054 -2.993 RESID 78 (D): H 7.991 7.991 8.616 -0.625 RESID 79 (T): N 112.750 112.750 111.786 0.964 RESID 79 (T): HA 4.170 4.170 4.352 -0.182 RESID 79 (T): CA 59.030 59.030 62.510 -3.479 RESID 79 (T): CB 67.668 67.668 69.706 -2.038 RESID 79 (T): H 7.587 7.587 7.789 -0.202 RESID 80 (D): N 122.888 122.888 125.864 -2.976 RESID 80 (D): HA 4.371 4.371 4.804 -0.433 RESID 80 (D): CA 50.850 50.850 53.721 -2.872 RESID 80 (D): CB 37.353 37.353 42.259 -4.906 RESID 80 (D): H 8.354 8.354 8.322 0.032 RESID 81 (S): N 117.571 117.571 114.761 2.810 RESID 81 (S): HA 4.115 4.115 4.295 -0.180 RESID 81 (S): CA 57.717 57.717 61.348 -3.631 RESID 81 (S): CB 60.884 60.884 63.777 -2.893 RESID 81 (S): H 8.232 8.232 8.586 -0.354 RESID 82 (E): N 121.860 121.860 121.597 0.263 RESID 82 (E): HA 3.883 3.883 4.089 -0.206 RESID 82 (E): CA 56.707 56.707 59.598 -2.891 RESID 82 (E): CB 29.592 29.592 29.242 0.350 RESID 82 (E): H 8.364 8.364 8.765 -0.401 RESID 83 (E): N 119.398 119.398 117.595 1.803 RESID 83 (E): HA 3.883 3.883 4.126 -0.243 RESID 83 (E): CA 56.606 56.606 59.310 -2.704 RESID 83 (E): CB 29.364 29.364 29.334 0.030 RESID 83 (E): H 8.032 8.032 8.881 -0.849 RESID 84 (E): N 118.279 118.279 119.008 -0.729 RESID 84 (E): HA 3.871 3.871 4.351 -0.480 RESID 84 (E): CA 56.606 56.606 58.268 -1.662 RESID 84 (E): CB 25.817 25.817 29.645 -3.828 RESID 84 (E): H 8.153 8.153 7.650 0.503 RESID 85 (I): N 120.970 120.970 120.230 0.740 RESID 85 (I): HA 3.612 3.612 3.928 -0.316 RESID 85 (I): CA 63.439 63.439 63.848 -0.409 RESID 85 (I): CB 34.608 34.608 38.386 -3.778 RESID 85 (I): H 7.927 7.927 7.945 -0.018 RESID 86 (R): N 121.766 121.766 118.996 2.770 RESID 86 (R): HA 4.008 4.008 4.180 -0.172 RESID 86 (R): CA 57.515 57.515 59.434 -1.919 RESID 86 (R): CB 26.856 26.856 30.169 -3.313 RESID 86 (R): H 8.233 8.233 8.512 -0.279 RESID 87 (E): N 118.369 118.369 116.932 1.437 RESID 87 (E): HA 3.902 3.902 4.254 -0.352 RESID 87 (E): CA 56.606 56.606 57.492 -0.886 RESID 87 (E): CB 25.817 25.817 29.402 -3.585 RESID 87 (E): H 8.156 8.156 7.760 0.396 RESID 88 (A): N 120.337 120.337 120.020 0.317 RESID 88 (A): HA 3.949 3.949 4.748 -0.799 RESID 88 (A): CA 52.263 52.263 52.595 -0.332 RESID 88 (A): CB 15.080 15.080 20.278 -5.198 RESID 88 (A): H 7.877 7.877 7.622 0.255 RESID 89 (F): N 118.191 118.191 120.375 -2.184 RESID 89 (F): HA 3.115 3.115 4.586 -1.471 RESID 89 (F): CA 59.703 59.703 61.228 -1.525 RESID 89 (F): CB 36.774 36.774 39.930 -3.156 RESID 89 (F): H 8.459 8.459 7.750 0.709 RESID 90 (R): N 115.953 115.953 118.054 -2.101 RESID 90 (R): HA 3.905 3.905 4.678 -0.773 RESID 90 (R): CA 56.168 56.168 59.163 -2.995 RESID 90 (R): CB 27.654 27.654 30.253 -2.599 RESID 90 (R): H 7.764 7.764 8.126 -0.362 RESID 91 (V): N 118.202 118.202 118.119 0.083 RESID 91 (V): HA 3.285 3.285 3.912 -0.627 RESID 91 (V): CA 63.357 63.357 64.736 -1.379 RESID 91 (V): CB 28.444 28.444 31.635 -3.191 RESID 91 (V): H 7.229 7.229 7.902 -0.673 RESID 92 (F): N 112.447 112.447 119.049 -6.602 RESID 92 (F): HA 3.945 3.945 4.309 -0.364 RESID 92 (F): CA 58.029 58.029 59.678 -1.649 RESID 92 (F): CB 38.838 38.838 40.595 -1.757 RESID 92 (F): H 6.699 6.699 7.430 -0.731 RESID 93 (D): N 116.461 116.461 117.806 -1.345 RESID 93 (D): HA 4.476 4.476 4.683 -0.207 RESID 93 (D): CA 49.525 49.525 53.391 -3.866 RESID 93 (D): CB 35.183 35.183 41.157 -5.974 RESID 93 (D): H 7.881 7.881 8.345 -0.464 RESID 94 (K): N 125.494 125.494 123.090 2.404 RESID 94 (K): HA 3.668 3.668 4.023 -0.355 RESID 94 (K): CA 55.976 55.976 59.366 -3.390 RESID 94 (K): CB 31.414 31.414 32.585 -1.171 RESID 94 (K): H 7.596 7.596 8.568 -0.972 RESID 95 (D): N 114.015 114.015 118.360 -4.345 RESID 95 (D): HA 4.415 4.415 4.604 -0.189 RESID 95 (D): CA 50.307 50.307 55.410 -5.103 RESID 95 (D): CB 36.774 36.774 41.929 -5.155 RESID 95 (D): H 8.097 8.097 7.956 0.141 RESID 96 (G): N 109.147 109.147 107.222 1.925 RESID 96 (G): CA 44.344 44.344 45.291 -0.947 RESID 96 (G): H 7.677 7.677 8.488 -0.811 RESID 97 (N): N 119.575 119.575 118.837 0.738 RESID 97 (N): HA 4.500 4.500 4.943 -0.443 RESID 97 (N): CA 49.916 49.916 52.605 -2.689 RESID 97 (N): CB 35.183 35.183 39.114 -3.931 RESID 97 (N): H 8.252 8.252 8.334 -0.082 RESID 98 (G): N 112.465 112.465 106.584 5.881 RESID 98 (G): CA 42.292 42.292 45.811 -3.519 RESID 98 (G): H 10.462 10.462 8.330 2.132 RESID 99 (Y): N 116.256 116.256 119.394 -3.138 RESID 99 (Y): HA 4.882 4.882 4.999 -0.117 RESID 99 (Y): CA 53.582 53.582 56.930 -3.348 RESID 99 (Y): CB 39.981 39.981 41.282 -1.301 RESID 99 (Y): H 7.557 7.557 7.827 -0.270 RESID 100 (I): N 126.957 126.957 121.694 5.263 RESID 100 (I): HA 4.457 4.457 4.336 0.121 RESID 100 (I): CA 58.616 58.616 60.910 -2.294 RESID 100 (I): CB 36.432 36.432 40.039 -3.607 RESID 100 (I): H 9.972 9.972 9.012 0.960 RESID 101 (S): N 123.739 123.739 122.856 0.883 RESID 101 (S): HA 4.711 4.711 4.415 0.296 RESID 101 (S): CA 52.897 52.897 58.592 -5.695 RESID 101 (S): CB 64.134 64.134 64.521 -0.387 RESID 101 (S): H 8.844 8.844 8.598 0.246 RESID 102 (A): N 123.028 123.028 126.058 -3.030 RESID 102 (A): HA 3.711 3.711 4.180 -0.469 RESID 102 (A): CA 53.093 53.093 54.910 -1.817 RESID 102 (A): CB 15.114 15.114 18.948 -3.833 RESID 102 (A): H 9.178 9.178 8.513 0.665 RESID 103 (A): N 118.443 118.443 118.006 0.437 RESID 103 (A): HA 3.861 3.861 4.243 -0.382 RESID 103 (A): CA 52.409 52.409 53.048 -0.639 RESID 103 (A): CB 15.456 15.456 17.866 -2.409 RESID 103 (A): H 8.132 8.132 8.346 -0.214 RESID 104 (E): N 120.139 120.139 119.749 0.390 RESID 104 (E): HA 3.839 3.839 4.084 -0.245 RESID 104 (E): CA 56.563 56.563 59.227 -2.664 RESID 104 (E): CB 26.400 26.400 29.505 -3.105 RESID 104 (E): H 7.786 7.786 7.534 0.252 RESID 105 (L): N 121.545 121.545 118.831 2.714 RESID 105 (L): HA 3.902 3.902 3.855 0.047 RESID 105 (L): CA 55.732 55.732 57.574 -1.841 RESID 105 (L): CB 40.209 40.209 41.342 -1.133 RESID 105 (L): H 8.240 8.240 7.675 0.565 RESID 106 (R): N 118.625 118.625 119.045 -0.420 RESID 106 (R): HA 3.839 3.839 3.923 -0.084 RESID 106 (R): CA 57.345 57.345 59.304 -1.959 RESID 106 (R): CB 30.390 30.390 29.410 0.980 RESID 106 (R): H 8.761 8.761 8.339 0.422 RESID 107 (H): N 119.052 119.052 118.873 0.179 RESID 107 (H): HA 3.902 3.902 4.380 -0.478 RESID 107 (H): CA 56.807 56.807 59.605 -2.798 RESID 107 (H): CB 27.198 27.198 29.935 -2.737 RESID 107 (H): H 7.946 7.946 7.416 0.530 RESID 108 (V): N 119.160 119.160 121.349 -2.189 RESID 108 (V): HA 3.442 3.442 3.766 -0.324 RESID 108 (V): CA 64.285 64.285 65.948 -1.663 RESID 108 (V): CB 28.908 28.908 31.717 -2.809 RESID 108 (V): H 7.736 7.736 8.208 -0.472 RESID 109 (M): N 115.333 115.333 117.002 -1.669 RESID 109 (M): HA 4.139 4.139 4.010 0.129 RESID 109 (M): CA 54.686 54.686 58.066 -3.380 RESID 109 (M): CB 29.706 29.706 31.368 -1.662 RESID 109 (M): H 8.074 8.074 8.957 -0.883 RESID 110 (T): N 116.714 116.714 114.831 1.883 RESID 110 (T): HA 3.935 3.935 4.157 -0.222 RESID 110 (T): CA 63.845 63.845 66.350 -2.505 RESID 110 (T): CB 66.072 66.072 68.262 -2.190 RESID 110 (T): H 8.515 8.515 7.709 0.806 RESID 111 (N): N 123.784 123.784 119.714 4.070 RESID 111 (N): HA 4.242 4.242 4.778 -0.536 RESID 111 (N): CA 53.093 53.093 55.140 -2.047 RESID 111 (N): CB 35.292 35.292 38.602 -3.310 RESID 111 (N): H 7.890 7.890 7.694 0.196 RESID 112 (L): N 118.227 118.227 116.652 1.575 RESID 112 (L): HA 4.115 4.115 4.516 -0.401 RESID 112 (L): CA 52.653 52.653 54.768 -2.115 RESID 112 (L): CB 39.738 39.738 41.434 -1.696 RESID 112 (L): H 7.621 7.621 7.478 0.143 RESID 113 (G): N 106.787 106.787 106.460 0.327 RESID 113 (G): CA 42.536 42.536 45.049 -2.513 RESID 113 (G): H 7.701 7.701 7.425 0.276 RESID 114 (E): N 120.288 120.288 119.040 1.248 RESID 114 (E): HA 4.242 4.242 4.508 -0.266 RESID 114 (E): CA 52.067 52.067 53.798 -1.731 RESID 114 (E): CB 26.616 26.616 30.292 -3.676 RESID 114 (E): H 7.864 7.864 8.358 -0.494 RESID 115 (K): N 124.987 124.987 125.933 -0.946 RESID 115 (K): HA 4.223 4.223 4.122 0.101 RESID 115 (K): CA 52.848 52.848 56.643 -3.795 RESID 115 (K): CB 30.957 30.957 30.928 0.029 RESID 115 (K): H 8.491 8.491 8.439 0.052 RESID 116 (L): N 124.912 124.912 121.467 3.445 RESID 116 (L): HA 4.712 4.712 4.740 -0.028 RESID 116 (L): CA 51.089 51.089 53.476 -2.387 RESID 116 (L): CB 42.588 42.588 44.106 -1.518 RESID 116 (L): H 7.978 7.978 7.745 0.233 RESID 117 (T): N 114.220 114.220 113.325 0.895 RESID 117 (T): HA 4.302 4.302 4.363 -0.061 RESID 117 (T): CA 57.834 57.834 60.252 -2.418 RESID 117 (T): CB 68.580 68.580 70.630 -2.050 RESID 117 (T): H 9.093 9.093 8.117 0.976 RESID 118 (D): N 120.925 120.925 121.213 -0.288 RESID 118 (D): HA 4.058 4.058 4.267 -0.209 RESID 118 (D): CA 55.243 55.243 57.891 -2.648 RESID 118 (D): CB 37.002 37.002 40.777 -3.775 RESID 118 (D): H 8.764 8.764 8.622 0.142 RESID 119 (E): N 119.395 119.395 118.292 1.103 RESID 119 (E): HA 3.927 3.927 4.008 -0.081 RESID 119 (E): CA 57.149 57.149 59.169 -2.021 RESID 119 (E): CB 25.931 25.931 28.971 -3.040 RESID 119 (E): H 8.509 8.509 8.603 -0.094 RESID 120 (E): N 119.909 119.909 118.915 0.994 RESID 120 (E): HA 3.896 3.896 4.174 -0.278 RESID 120 (E): CA 56.319 56.319 58.529 -2.210 RESID 120 (E): CB 25.830 25.830 29.756 -3.926 RESID 120 (E): H 7.585 7.585 7.631 -0.046 RESID 121 (V): N 122.092 122.092 116.751 5.341 RESID 121 (V): HA 3.442 3.442 3.707 -0.265 RESID 121 (V): CA 64.090 64.090 65.682 -1.592 RESID 121 (V): CB 28.680 28.680 31.667 -2.987 RESID 121 (V): H 7.849 7.849 7.095 0.754 RESID 122 (D): N 120.167 120.167 120.989 -0.822 RESID 122 (D): HA 4.157 4.157 4.259 -0.102 RESID 122 (D): CA 54.901 54.901 58.318 -3.417 RESID 122 (D): CB 37.572 37.572 40.811 -3.239 RESID 122 (D): H 7.912 7.912 8.642 -0.730 RESID 123 (E): N 119.087 119.087 118.015 1.072 RESID 123 (E): HA 3.896 3.896 4.127 -0.231 RESID 123 (E): CA 56.612 56.612 59.010 -2.398 RESID 123 (E): CB 26.172 26.172 29.544 -3.372 RESID 123 (E): H 7.839 7.839 8.024 -0.185 RESID 124 (M): N 118.897 118.897 117.833 1.064 RESID 124 (M): HA 3.867 3.867 4.285 -0.418 RESID 124 (M): CA 56.905 56.905 58.704 -1.799 RESID 124 (M): CB 29.250 29.250 33.134 -3.884 RESID 124 (M): H 7.433 7.433 7.440 -0.007 RESID 125 (I): N 118.001 118.001 114.954 3.047 RESID 125 (I): HA 3.380 3.380 4.239 -0.859 RESID 125 (I): CA 60.131 60.131 62.729 -2.598 RESID 125 (I): CB 33.240 33.240 38.167 -4.927 RESID 125 (I): H 7.658 7.658 8.326 -0.668 RESID 126 (R): N 117.720 117.720 120.020 -2.300 RESID 126 (R): HA 3.883 3.883 4.067 -0.184 RESID 126 (R): CA 56.673 56.673 59.549 -2.876 RESID 126 (R): CB 29.478 29.478 30.207 -0.729 RESID 126 (R): H 7.974 7.974 8.271 -0.297 RESID 127 (E): N 117.050 117.050 116.929 0.121 RESID 127 (E): HA 3.967 3.967 4.222 -0.255 RESID 127 (E): CA 56.319 56.319 58.251 -1.932 RESID 127 (E): CB 26.286 26.286 29.710 -3.424 RESID 127 (E): H 7.635 7.635 7.700 -0.065 RESID 128 (A): N 116.966 116.966 120.340 -3.374 RESID 128 (A): HA 4.500 4.500 4.335 0.165 RESID 128 (A): CA 48.205 48.205 52.342 -4.137 RESID 128 (A): CB 20.105 20.105 20.105 0.000 RESID 128 (A): H 7.155 7.155 7.253 -0.098 RESID 129 (D): N 118.033 118.033 119.531 -1.498 RESID 129 (D): HA 4.351 4.351 4.850 -0.499 RESID 129 (D): CA 51.822 51.822 53.101 -1.279 RESID 129 (D): CB 37.686 37.686 42.046 -4.360 RESID 129 (D): H 7.806 7.806 7.642 0.164 RESID 130 (I): N 127.927 127.927 121.535 6.392 RESID 130 (I): HA 3.797 3.797 4.164 -0.367 RESID 130 (I): CA 60.522 60.522 62.654 -2.132 RESID 130 (I): CB 36.090 36.090 38.198 -2.108 RESID 130 (I): H 8.115 8.115 8.522 -0.407 RESID 131 (D): N 116.634 116.634 119.603 -2.969 RESID 131 (D): HA 4.343 4.343 4.681 -0.338 RESID 131 (D): CA 51.187 51.187 53.948 -2.761 RESID 131 (D): CB 37.468 37.468 41.387 -3.919 RESID 131 (D): H 8.202 8.202 8.001 0.201 RESID 132 (G): N 108.586 108.586 109.212 -0.626 RESID 132 (G): CA 44.638 44.638 45.940 -1.302 RESID 132 (G): H 7.535 7.535 7.493 0.042 RESID 133 (D): N 120.377 120.377 120.115 0.262 RESID 133 (D): HA 4.351 4.351 4.618 -0.267 RESID 133 (D): CA 50.942 50.942 54.340 -3.398 RESID 133 (D): CB 37.458 37.458 41.324 -3.866 RESID 133 (D): H 8.215 8.215 8.701 -0.486 RESID 134 (G): N 112.226 112.226 106.089 6.137 RESID 134 (G): CA 43.122 43.122 45.480 -2.358 RESID 134 (G): H 9.971 9.971 8.496 1.475 RESID 135 (Q): N 115.229 115.229 116.994 -1.765 RESID 135 (Q): HA 4.131 4.131 4.941 -0.810 RESID 135 (Q): CA 50.454 50.454 54.649 -4.195 RESID 135 (Q): CB 30.614 30.614 34.107 -3.493 RESID 135 (Q): H 7.835 7.835 7.572 0.263 RESID 136 (V): N 125.238 125.238 121.250 3.988 RESID 136 (V): HA 5.096 5.096 4.368 0.728 RESID 136 (V): CA 58.713 58.713 60.370 -1.657 RESID 136 (V): CB 31.416 31.416 32.589 -1.173 RESID 136 (V): H 8.958 8.958 9.038 -0.080 RESID 137 (N): N 129.058 129.058 125.591 3.467 RESID 137 (N): HA 5.226 5.226 4.881 0.345 RESID 137 (N): CA 48.352 48.352 51.864 -3.512 RESID 137 (N): CB 35.640 35.640 39.869 -4.229 RESID 137 (N): H 9.435 9.435 8.654 0.781 RESID 138 (Y): N 118.627 118.627 119.021 -0.394 RESID 138 (Y): HA 3.192 3.192 4.410 -1.218 RESID 138 (Y): CA 59.669 59.669 60.578 -0.909 RESID 138 (Y): CB 37.572 37.572 37.809 -0.237 RESID 138 (Y): H 8.146 8.146 7.683 0.463 RESID 139 (E): N 118.701 118.701 120.991 -2.290 RESID 139 (E): HA 3.511 3.511 3.985 -0.474 RESID 139 (E): CA 57.540 57.540 59.642 -2.102 RESID 139 (E): CB 26.274 26.274 28.617 -2.343 RESID 139 (E): H 7.974 7.974 7.981 -0.007 RESID 140 (E): N 119.774 119.774 118.215 1.559 RESID 140 (E): HA 3.911 3.911 4.128 -0.217 RESID 140 (E): CA 56.025 56.025 58.523 -2.498 RESID 140 (E): CB 26.274 26.274 29.436 -3.162 RESID 140 (E): H 8.676 8.676 8.306 0.370 RESID 141 (F): N 124.074 124.074 120.165 3.909 RESID 141 (F): HA 3.647 3.647 4.050 -0.403 RESID 141 (F): CA 59.447 59.447 60.332 -0.885 RESID 141 (F): CB 37.686 37.686 38.926 -1.240 RESID 141 (F): H 8.507 8.507 7.525 0.982 RESID 142 (V): N 119.203 119.203 115.375 3.828 RESID 142 (V): HA 2.958 2.958 3.202 -0.244 RESID 142 (V): CA 64.432 64.432 65.554 -1.122 RESID 142 (V): CB 28.908 28.908 30.587 -1.679 RESID 142 (V): H 8.639 8.639 7.298 1.341 RESID 143 (Q): N 120.173 120.173 119.996 0.177 RESID 143 (Q): HA 3.671 3.671 3.930 -0.259 RESID 143 (Q): CA 56.514 56.514 58.720 -2.206 RESID 143 (Q): CB 25.246 25.246 28.321 -3.075 RESID 143 (Q): H 7.818 7.818 7.547 0.271 RESID 144 (M): N 118.573 118.573 115.247 3.326 RESID 144 (M): HA 3.882 3.882 4.271 -0.389 RESID 144 (M): CA 55.683 55.683 56.446 -0.763 RESID 144 (M): CB 28.110 28.110 32.440 -4.330 RESID 144 (M): H 7.403 7.403 7.340 0.063 RESID 145 (M): N 114.053 114.053 118.525 -4.472 RESID 145 (M): HA 3.940 3.940 4.162 -0.222 RESID 145 (M): CA 53.630 53.630 56.920 -3.290 RESID 145 (M): CB 29.592 29.592 32.335 -2.743 RESID 145 (M): H 7.534 7.534 7.448 0.086 RESID 146 (T): N 109.275 109.275 114.289 -5.014 RESID 146 (T): HA 4.175 4.175 4.142 0.033 RESID 146 (T): CA 59.251 59.251 64.485 -5.234 RESID 146 (T): CB 67.896 67.896 69.082 -1.186 RESID 146 (T): H 7.554 7.554 7.622 -0.068 RESID 147 (A): N 126.913 126.913 123.381 3.532 RESID 147 (A): HA 4.117 4.117 4.478 -0.361 RESID 147 (A): CA 50.307 50.307 50.827 -0.520 RESID 147 (A): CB 16.336 16.336 19.261 -2.925 RESID 147 (A): H 7.406 7.406 7.307 0.099 N HA C CA CB H RESID 3 (Q): 1.454 -0.402 ----- -2.437 -0.599 0.011 RESID 4 (L): 4.361 -0.807 ----- -3.917 -2.279 -0.420 RESID 5 (T): -1.906 -0.018 ----- -6.510 -0.087 0.799 RESID 6 (E): -1.368 -0.270 ----- -2.250 -0.304 0.473 RESID 7 (E): 3.941 -0.254 ----- -0.542 -2.877 -0.089 RESID 8 (Q): 1.789 -0.264 ----- -2.273 -3.277 -0.015 RESID 9 (I): 9.098 -0.941 ----- 3.398 -2.951 0.749 RESID 10 (A): -4.605 -0.333 ----- -1.720 -3.755 -0.057 RESID 11 (E): 0.455 -0.514 ----- -1.587 -3.478 -0.651 RESID 12 (F): -0.660 0.417 ----- -4.996 -4.419 -0.014 RESID 13 (K): 3.854 -0.505 ----- -0.932 -2.455 0.980 RESID 14 (E): 1.817 -0.437 ----- -1.325 -3.547 -0.504 RESID 15 (A): -0.517 -0.246 ----- -1.985 -3.781 0.050 RESID 16 (F): -0.288 -1.047 ----- -1.224 -2.419 0.111 RESID 17 (S): -1.228 -0.264 ----- -1.474 -2.190 -0.874 RESID 18 (L): 1.143 -0.062 ----- -2.523 -2.500 -0.239 RESID 19 (F): 0.929 -0.457 ----- -1.379 -5.814 -0.271 RESID 20 (D): -4.602 0.145 ----- -4.942 -2.845 -0.287 RESID 21 (K): 1.567 -0.350 ----- -1.926 -2.747 -0.470 RESID 22 (D): -4.381 -0.175 ----- -4.846 -5.095 0.375 RESID 23 (G): 2.288 ----- ----- -1.779 ----- -0.905 RESID 24 (D): -0.571 -0.417 ----- -2.614 -3.242 -0.073 RESID 25 (G): 5.816 ----- ----- -2.488 ----- 2.464 RESID 26 (T): 2.715 -0.126 ----- -2.492 -2.113 0.146 RESID 27 (I): 8.337 -0.606 ----- -1.466 -2.214 1.669 RESID 28 (T): -4.322 0.303 ----- -6.411 0.606 -0.481 RESID 29 (T): -9.209 -0.511 ----- -0.526 -3.008 0.447 RESID 30 (K): 0.941 -0.318 ----- -1.806 -2.879 -0.252 RESID 31 (E): 3.431 -0.418 ----- 0.306 -2.618 -0.812 RESID 32 (L): -0.525 -0.318 ----- -1.167 -1.278 0.488 RESID 33 (G): -1.825 ----- ----- -0.260 ----- 0.624 RESID 34 (T): 0.779 -0.789 ----- 0.712 -2.413 0.355 RESID 35 (V): 1.109 ----- ----- ----- ----- -0.089 RESID 36 (M): 0.606 -0.444 ----- -1.184 -3.057 0.563 RESID 37 (R): -2.097 0.420 ----- -0.397 -1.163 0.242 RESID 38 (S): 3.504 -0.405 ----- -0.557 2.289 -0.815 RESID 39 (L): -3.147 -0.528 ----- -3.721 -2.641 -0.507 RESID 40 (G): -0.923 ----- ----- -2.733 ----- -0.454 RESID 41 (Q): -1.033 -0.230 ----- -3.007 -0.726 0.223 RESID 42 (N): -1.683 -0.021 ----- -2.189 -3.822 0.040 RESID 43 (P): ----- 0.088 ----- ----- ----- ----- RESID 44 (T): -7.722 -0.032 ----- -4.002 0.981 0.621 RESID 45 (E): -6.819 -0.075 ----- -2.616 -3.518 0.710 RESID 46 (A): 1.256 -0.286 ----- -1.612 -3.254 -0.278 RESID 47 (E): -1.030 -0.288 ----- -2.679 -3.192 -0.078 RESID 48 (L): 3.952 -0.197 ----- -2.642 0.139 0.308 RESID 49 (Q): -0.343 -0.191 ----- -3.255 -0.612 0.015 RESID 50 (D): 0.146 -0.332 ----- -1.649 -3.487 0.352 RESID 51 (M): 1.362 -0.540 ----- -1.528 -4.621 0.065 RESID 52 (I): -2.888 -0.357 ----- -3.452 -3.508 -1.341 RESID 53 (N): -0.635 -0.394 ----- -3.245 -3.378 0.635 RESID 54 (E): 0.860 -0.356 ----- -1.670 -3.914 -0.988 RESID 55 (V): -3.478 0.034 ----- -3.506 -2.173 -0.524 RESID 56 (D): -0.862 -0.217 ----- -2.524 -1.576 -0.752 RESID 57 (A): 7.583 -0.098 ----- -2.994 -2.429 0.307 RESID 58 (D): -3.608 -0.227 ----- -3.011 -4.215 -0.235 RESID 59 (G): -0.806 ----- ----- -1.768 ----- -0.049 RESID 60 (N): -4.230 -0.284 ----- -3.509 -2.562 -0.617 RESID 61 (G): 4.215 ----- ----- -3.775 ----- 1.787 RESID 62 (T): -2.664 -0.105 ----- -3.460 ----- -0.209 RESID 63 (I): 3.024 0.614 ----- -2.166 -4.353 0.661 RESID 64 (D): 6.805 -0.024 ----- -2.849 -6.836 0.176 RESID 65 (F): -0.144 -0.617 ----- -2.377 -4.432 -0.009 RESID 67 (E): 1.448 -0.286 ----- -1.169 -2.322 -0.849 RESID 68 (F): 3.385 -0.528 ----- -1.798 -1.979 1.170 RESID 69 (L): 1.422 -0.751 ----- -1.357 -3.178 0.388 RESID 70 (T): 3.182 -0.422 ----- -1.645 -3.097 -0.045 RESID 71 (M): 1.905 -0.497 ----- -1.494 -1.870 0.373 RESID 72 (M): -2.446 -0.499 ----- -3.687 -3.792 0.081 RESID 73 (A): -0.998 -0.146 ----- -2.940 -2.467 0.311 RESID 74 (R): -3.170 -0.193 ----- -2.974 -2.211 -0.421 RESID 75 (K): 0.274 -0.285 ----- -3.027 -5.876 -0.066 RESID 76 (M): -0.871 -0.125 ----- -1.548 -2.976 0.292 RESID 77 (K): -1.355 -0.118 ----- -1.912 -1.990 -0.146 RESID 78 (D): -2.464 -0.095 ----- -2.993 ----- -0.625 RESID 79 (T): 0.964 -0.182 ----- -3.479 -2.038 -0.202 RESID 80 (D): -2.976 -0.433 ----- -2.872 -4.906 0.032 RESID 81 (S): 2.810 -0.180 ----- -3.631 -2.893 -0.354 RESID 82 (E): 0.263 -0.206 ----- -2.891 0.350 -0.401 RESID 83 (E): 1.803 -0.243 ----- -2.704 0.030 -0.849 RESID 84 (E): -0.729 -0.480 ----- -1.662 -3.828 0.503 RESID 85 (I): 0.740 -0.316 ----- -0.409 -3.778 -0.018 RESID 86 (R): 2.770 -0.172 ----- -1.919 -3.313 -0.279 RESID 87 (E): 1.437 -0.352 ----- -0.886 -3.585 0.396 RESID 88 (A): 0.317 -0.799 ----- -0.332 -5.198 0.255 RESID 89 (F): -2.184 -1.471 ----- -1.525 -3.156 0.709 RESID 90 (R): -2.101 -0.773 ----- -2.995 -2.599 -0.362 RESID 91 (V): 0.083 -0.627 ----- -1.379 -3.191 -0.673 RESID 92 (F): -6.602 -0.364 ----- -1.649 -1.757 -0.731 RESID 93 (D): -1.345 -0.207 ----- -3.866 -5.974 -0.464 RESID 94 (K): 2.404 -0.355 ----- -3.390 -1.171 -0.972 RESID 95 (D): -4.345 -0.189 ----- -5.103 -5.155 0.141 RESID 96 (G): 1.925 ----- ----- -0.947 ----- -0.811 RESID 97 (N): 0.738 -0.443 ----- -2.689 -3.931 -0.082 RESID 98 (G): 5.881 ----- ----- -3.519 ----- 2.132 RESID 99 (Y): -3.138 -0.117 ----- -3.348 -1.301 -0.270 RESID 100 (I): 5.263 0.121 ----- -2.294 -3.607 0.960 RESID 101 (S): 0.883 0.296 ----- -5.695 -0.387 0.246 RESID 102 (A): -3.030 -0.469 ----- -1.817 -3.833 0.665 RESID 103 (A): 0.437 -0.382 ----- -0.639 -2.409 -0.214 RESID 104 (E): 0.390 -0.245 ----- -2.664 -3.105 0.252 RESID 105 (L): 2.714 0.047 ----- -1.841 -1.133 0.565 RESID 106 (R): -0.420 -0.084 ----- -1.959 0.980 0.422 RESID 107 (H): 0.179 -0.478 ----- -2.798 -2.737 0.530 RESID 108 (V): -2.189 -0.324 ----- -1.663 -2.809 -0.472 RESID 109 (M): -1.669 0.129 ----- -3.380 -1.662 -0.883 RESID 110 (T): 1.883 -0.222 ----- -2.505 -2.190 0.806 RESID 111 (N): 4.070 -0.536 ----- -2.047 -3.310 0.196 RESID 112 (L): 1.575 -0.401 ----- -2.115 -1.696 0.143 RESID 113 (G): 0.327 ----- ----- -2.513 ----- 0.276 RESID 114 (E): 1.248 -0.266 ----- -1.731 -3.676 -0.494 RESID 115 (K): -0.946 0.101 ----- -3.795 0.029 0.052 RESID 116 (L): 3.445 -0.028 ----- -2.387 -1.518 0.233 RESID 117 (T): 0.895 -0.061 ----- -2.418 -2.050 0.976 RESID 118 (D): -0.288 -0.209 ----- -2.648 -3.775 0.142 RESID 119 (E): 1.103 -0.081 ----- -2.021 -3.040 -0.094 RESID 120 (E): 0.994 -0.278 ----- -2.210 -3.926 -0.046 RESID 121 (V): 5.341 -0.265 ----- -1.592 -2.987 0.754 RESID 122 (D): -0.822 -0.102 ----- -3.417 -3.239 -0.730 RESID 123 (E): 1.072 -0.231 ----- -2.398 -3.372 -0.185 RESID 124 (M): 1.064 -0.418 ----- -1.799 -3.884 -0.007 RESID 125 (I): 3.047 -0.859 ----- -2.598 -4.927 -0.668 RESID 126 (R): -2.300 -0.184 ----- -2.876 -0.729 -0.297 RESID 127 (E): 0.121 -0.255 ----- -1.932 -3.424 -0.065 RESID 128 (A): -3.374 0.165 ----- -4.137 0.000 -0.098 RESID 129 (D): -1.498 -0.499 ----- -1.279 -4.360 0.164 RESID 130 (I): 6.392 -0.367 ----- -2.132 -2.108 -0.407 RESID 131 (D): -2.969 -0.338 ----- -2.761 -3.919 0.201 RESID 132 (G): -0.626 ----- ----- -1.302 ----- 0.042 RESID 133 (D): 0.262 -0.267 ----- -3.398 -3.866 -0.486 RESID 134 (G): 6.137 ----- ----- -2.358 ----- 1.475 RESID 135 (Q): -1.765 -0.810 ----- -4.195 -3.493 0.263 RESID 136 (V): 3.988 0.728 ----- -1.657 -1.173 -0.080 RESID 137 (N): 3.467 0.345 ----- -3.512 -4.229 0.781 RESID 138 (Y): -0.394 -1.218 ----- -0.909 -0.237 0.463 RESID 139 (E): -2.290 -0.474 ----- -2.102 -2.343 -0.007 RESID 140 (E): 1.559 -0.217 ----- -2.498 -3.162 0.370 RESID 141 (F): 3.909 -0.403 ----- -0.885 -1.240 0.982 RESID 142 (V): 3.828 -0.244 ----- -1.122 -1.679 1.341 RESID 143 (Q): 0.177 -0.259 ----- -2.206 -3.075 0.271 RESID 144 (M): 3.326 -0.389 ----- -0.763 -4.330 0.063 RESID 145 (M): -4.472 -0.222 ----- -3.290 -2.743 0.086 RESID 146 (T): -5.014 0.033 ----- -5.234 -1.186 -0.068 RESID 147 (A): 3.532 -0.361 ----- -0.520 -2.925 0.099 DATA CS_STAT_INFO N RMS: 3.115 ppm Count: 144 Average Difference: -0.316 +/- 3.109 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 155 Average Difference: 0.228 +/- 0.339 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: 2.683 ppm Count: 143 Average Difference: 2.337 +/- 1.324 ppm DATA CS_STAT_INFO CB RMS: 3.089 ppm Count: 129 Average Difference: 2.684 +/- 1.535 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 144 Average Difference: -0.066 +/- 0.610 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.378 120.378 121.802 -1.424 RESID 2 (D): HA 4.585 4.585 4.791 -0.206 RESID 2 (D): CA 51.960 51.960 53.422 -1.462 RESID 2 (D): H 8.506 8.506 8.327 0.179 RESID 3 (Q): N 119.707 119.707 120.074 -0.367 RESID 3 (Q): HA 4.212 4.212 4.633 -0.421 RESID 3 (Q): CA 52.735 52.735 55.034 -2.299 RESID 3 (Q): CB 31.074 31.074 31.714 -0.640 RESID 3 (Q): H 8.208 8.208 8.374 -0.166 RESID 4 (L): N 123.069 123.069 122.153 0.916 RESID 4 (L): HA 4.140 4.140 4.591 -0.451 RESID 4 (L): CA 51.658 51.658 55.750 -4.092 RESID 4 (L): CB 39.624 39.624 42.260 -2.636 RESID 4 (L): H 8.181 8.181 8.730 -0.549 RESID 5 (T): N 112.909 112.909 112.798 0.111 RESID 5 (T): HA 4.322 4.322 4.832 -0.510 RESID 5 (T): CA 57.687 57.687 63.795 -6.108 RESID 5 (T): CB 68.580 68.580 69.153 -0.574 RESID 5 (T): H 8.607 8.607 7.825 0.782 RESID 6 (E): N 120.224 120.224 121.345 -1.121 RESID 6 (E): HA 3.825 3.825 4.116 -0.291 RESID 6 (E): CA 57.247 57.247 59.449 -2.202 RESID 6 (E): CB 29.136 29.136 29.401 -0.265 RESID 6 (E): H 8.877 8.877 8.668 0.209 RESID 7 (E): N 119.350 119.350 116.410 2.940 RESID 7 (E): HA 3.917 3.917 4.172 -0.255 RESID 7 (E): CA 57.198 57.198 57.678 -0.479 RESID 7 (E): CB 26.274 26.274 29.199 -2.925 RESID 7 (E): H 8.524 8.524 8.546 -0.022 RESID 8 (Q): N 119.917 119.917 116.352 3.565 RESID 8 (Q): HA 3.903 3.903 4.215 -0.312 RESID 8 (Q): CA 55.976 55.976 58.201 -2.225 RESID 8 (Q): CB 26.400 26.400 30.085 -3.686 RESID 8 (Q): H 7.603 7.603 7.433 0.170 RESID 9 (I): N 119.503 119.503 110.763 8.740 RESID 9 (I): HA 3.639 3.639 4.479 -0.840 RESID 9 (I): CA 63.796 63.796 61.064 2.732 RESID 9 (I): CB 35.178 35.178 38.925 -3.747 RESID 9 (I): H 8.260 8.260 7.511 0.749 RESID 10 (A): N 121.044 121.044 124.946 -3.902 RESID 10 (A): HA 3.961 3.961 4.192 -0.231 RESID 10 (A): CA 52.702 52.702 54.750 -2.048 RESID 10 (A): CB 15.114 15.114 18.636 -3.522 RESID 10 (A): H 7.840 7.840 7.775 0.065 RESID 11 (E): N 119.113 119.113 118.110 1.003 RESID 11 (E): HA 3.908 3.908 4.340 -0.432 RESID 11 (E): CA 56.563 56.563 57.070 -0.507 RESID 11 (E): CB 26.400 26.400 29.443 -3.043 RESID 11 (E): H 7.635 7.635 8.673 -1.038 RESID 12 (F): N 119.574 119.574 120.423 -0.849 RESID 12 (F): HA 4.786 4.786 4.289 0.497 RESID 12 (F): CA 56.954 56.954 61.685 -4.731 RESID 12 (F): CB 35.064 35.064 39.663 -4.599 RESID 12 (F): H 8.441 8.441 7.669 0.772 RESID 13 (K): N 123.454 123.454 119.820 3.634 RESID 13 (K): HA 3.903 3.903 4.331 -0.428 RESID 13 (K): CA 57.296 57.296 58.471 -1.175 RESID 13 (K): CB 29.592 29.592 32.141 -2.549 RESID 13 (K): H 9.103 9.103 7.913 1.190 RESID 14 (E): N 119.525 119.525 117.446 2.079 RESID 14 (E): HA 3.911 3.911 4.362 -0.451 RESID 14 (E): CA 56.465 56.465 58.188 -1.723 RESID 14 (E): CB 26.502 26.502 29.881 -3.379 RESID 14 (E): H 7.667 7.667 8.031 -0.364 RESID 15 (A): N 121.983 121.983 122.827 -0.844 RESID 15 (A): HA 3.961 3.961 4.118 -0.157 RESID 15 (A): CA 52.751 52.751 54.665 -1.914 RESID 15 (A): CB 15.228 15.228 18.668 -3.440 RESID 15 (A): H 7.816 7.816 7.640 0.176 RESID 16 (F): N 118.874 118.874 118.853 0.021 RESID 16 (F): HA 3.095 3.095 4.057 -0.962 RESID 16 (F): CA 59.544 59.544 60.299 -0.755 RESID 16 (F): CB 36.774 36.774 39.126 -2.352 RESID 16 (F): H 8.764 8.764 8.081 0.683 RESID 17 (S): N 111.578 111.578 113.519 -1.941 RESID 17 (S): HA 3.979 3.979 4.235 -0.256 RESID 17 (S): CA 58.567 58.567 60.581 -2.014 RESID 17 (S): CB 60.600 60.600 62.919 -2.319 RESID 17 (S): H 7.825 7.825 8.472 -0.647 RESID 18 (L): N 121.167 121.167 119.304 1.863 RESID 18 (L): HA 3.947 3.947 4.076 -0.129 RESID 18 (L): CA 54.608 54.608 56.301 -1.693 RESID 18 (L): CB 39.638 39.638 42.042 -2.404 RESID 18 (L): H 7.240 7.240 7.115 0.125 RESID 19 (F): N 114.405 114.405 115.754 -1.349 RESID 19 (F): HA 3.911 3.911 4.292 -0.381 RESID 19 (F): CA 57.247 57.247 59.496 -2.249 RESID 19 (F): CB 33.810 33.810 40.234 -6.424 RESID 19 (F): H 7.090 7.090 7.026 0.064 RESID 20 (D): N 115.823 115.823 119.969 -4.146 RESID 20 (D): HA 4.476 4.476 4.473 0.003 RESID 20 (D): CA 49.476 49.476 54.795 -5.319 RESID 20 (D): CB 36.782 36.782 39.161 -2.379 RESID 20 (D): H 7.662 7.662 7.609 0.053 RESID 21 (K): N 124.906 124.906 122.678 2.228 RESID 21 (K): HA 3.786 3.786 4.132 -0.346 RESID 21 (K): CA 56.025 56.025 58.232 -2.207 RESID 21 (K): CB 29.700 29.700 32.512 -2.812 RESID 21 (K): H 7.539 7.539 8.100 -0.561 RESID 22 (D): N 113.550 113.550 118.419 -4.869 RESID 22 (D): HA 4.431 4.431 4.651 -0.220 RESID 22 (D): CA 49.965 49.965 54.952 -4.987 RESID 22 (D): CB 36.774 36.774 41.222 -4.448 RESID 22 (D): H 7.965 7.965 8.150 -0.185 RESID 23 (G): N 109.354 109.354 107.916 1.438 RESID 23 (G): CA 44.442 44.442 45.767 -1.325 RESID 23 (G): H 7.606 7.606 8.316 -0.710 RESID 24 (D): N 120.643 120.643 121.004 -0.361 RESID 24 (D): HA 4.355 4.355 4.714 -0.359 RESID 24 (D): CA 51.040 51.040 54.127 -3.087 RESID 24 (D): CB 37.686 37.686 41.114 -3.429 RESID 24 (D): H 8.266 8.266 8.549 -0.283 RESID 25 (G): N 113.205 113.205 107.580 5.625 RESID 25 (G): CA 42.683 42.683 45.319 -2.636 RESID 25 (G): H 10.545 10.545 8.088 2.457 RESID 26 (T): N 112.852 112.852 109.707 3.145 RESID 26 (T): HA 5.170 5.170 5.054 0.116 RESID 26 (T): CA 56.954 56.954 60.550 -3.596 RESID 26 (T): CB 69.948 69.948 71.803 -1.855 RESID 26 (T): H 8.020 8.020 7.751 0.269 RESID 27 (I): N 127.005 127.005 120.703 6.302 RESID 27 (I): HA 3.827 3.827 4.449 -0.622 RESID 27 (I): CA 57.931 57.931 59.096 -1.165 RESID 27 (I): CB 37.230 37.230 41.053 -3.823 RESID 27 (I): H 9.689 9.689 8.294 1.395 RESID 28 (T): N 116.439 116.439 117.009 -0.570 RESID 28 (T): HA 4.642 4.642 4.331 0.311 RESID 28 (T): CA 56.612 56.612 63.011 -6.399 RESID 28 (T): CB 69.606 69.606 69.583 0.023 RESID 28 (T): H 8.275 8.275 8.527 -0.252 RESID 29 (T): N 113.287 113.287 120.095 -6.808 RESID 29 (T): HA 3.635 3.635 4.023 -0.388 RESID 29 (T): CA 63.845 63.845 66.185 -2.340 RESID 29 (T): CB 65.616 65.616 68.846 -3.230 RESID 29 (T): H 9.054 9.054 8.795 0.259 RESID 30 (K): N 121.230 121.230 117.699 3.531 RESID 30 (K): HA 3.903 3.903 4.059 -0.156 RESID 30 (K): CA 56.465 56.465 58.884 -2.419 RESID 30 (K): CB 29.700 29.700 32.108 -2.408 RESID 30 (K): H 7.578 7.578 8.443 -0.865 RESID 31 (E): N 122.002 122.002 118.172 3.830 RESID 31 (E): HA 3.863 3.863 4.265 -0.402 RESID 31 (E): CA 57.149 57.149 58.769 -1.620 RESID 31 (E): CB 26.058 26.058 29.939 -3.881 RESID 31 (E): H 7.712 7.712 7.516 0.196 RESID 32 (L): N 119.130 119.130 119.309 -0.179 RESID 32 (L): HA 3.925 3.925 4.182 -0.257 RESID 32 (L): CA 55.529 55.529 56.822 -1.293 RESID 32 (L): CB 39.981 39.981 41.478 -1.497 RESID 32 (L): H 8.509 8.509 7.549 0.960 RESID 33 (G): N 103.747 103.747 105.460 -1.713 RESID 33 (G): CA 45.664 45.664 46.073 -0.409 RESID 33 (G): H 8.388 8.388 7.698 0.690 RESID 34 (T): N 117.487 117.487 116.153 1.334 RESID 34 (T): HA 3.795 3.795 4.272 -0.477 RESID 34 (T): CA 64.285 64.285 62.561 1.724 RESID 34 (T): CB 66.186 66.186 68.375 -2.189 RESID 34 (T): H 7.935 7.935 7.653 0.282 RESID 35 (V): N 120.287 120.287 119.162 1.125 RESID 35 (V): H 7.089 7.089 7.174 -0.085 RESID 36 (M): N 117.816 117.816 118.614 -0.798 RESID 36 (M): HA 3.911 3.911 4.252 -0.341 RESID 36 (M): CA 57.101 57.101 58.875 -1.774 RESID 36 (M): CB 29.929 29.929 32.709 -2.780 RESID 36 (M): H 8.318 8.318 7.695 0.623 RESID 37 (R): N 117.706 117.706 118.656 -0.950 RESID 37 (R): HA 4.698 4.698 4.088 0.610 RESID 37 (R): CA 56.172 56.172 58.180 -2.008 RESID 37 (R): CB 27.084 27.084 29.146 -2.062 RESID 37 (R): H 8.233 8.233 8.670 -0.437 RESID 38 (S): N 118.974 118.974 113.858 5.116 RESID 38 (S): HA 4.187 4.187 4.421 -0.234 RESID 38 (S): CA 59.251 59.251 59.976 -0.725 RESID 38 (S): CB 67.782 67.782 63.423 4.359 RESID 38 (S): H 7.874 7.874 7.652 0.222 RESID 39 (L): N 118.835 118.835 121.494 -2.659 RESID 39 (L): HA 4.139 4.139 4.643 -0.504 RESID 39 (L): CA 51.333 51.333 54.801 -3.469 RESID 39 (L): CB 39.638 39.638 42.065 -2.427 RESID 39 (L): H 7.248 7.248 7.750 -0.502 RESID 40 (G): N 104.990 104.990 106.051 -1.061 RESID 40 (G): CA 42.878 42.878 45.719 -2.841 RESID 40 (G): H 7.471 7.471 7.975 -0.504 RESID 41 (Q): N 118.032 118.032 118.823 -0.791 RESID 41 (Q): HA 4.370 4.370 4.550 -0.180 RESID 41 (Q): CA 51.187 51.187 54.367 -3.180 RESID 41 (Q): CB 30.618 30.618 31.186 -0.567 RESID 41 (Q): H 7.860 7.860 7.903 -0.043 RESID 42 (N): N 115.671 115.671 116.482 -0.811 RESID 42 (N): HA 5.094 5.094 5.065 0.029 RESID 42 (N): CA 48.694 48.694 50.708 -2.014 RESID 42 (N): CB 36.554 36.554 39.698 -3.144 RESID 42 (N): H 8.561 8.561 8.360 0.201 RESID 43 (P): HA 4.711 4.711 4.627 0.084 RESID 44 (T): N 113.509 113.509 121.182 -7.673 RESID 44 (T): HA 4.321 4.321 4.256 0.065 RESID 44 (T): CA 57.638 57.638 62.792 -5.154 RESID 44 (T): CB 68.466 68.466 67.912 0.554 RESID 44 (T): H 8.882 8.882 8.411 0.471 RESID 45 (E): N 120.506 120.506 127.552 -7.046 RESID 45 (E): HA 3.880 3.880 3.963 -0.083 RESID 45 (E): CA 57.101 57.101 59.588 -2.487 RESID 45 (E): CB 26.274 26.274 29.687 -3.413 RESID 45 (E): H 8.662 8.662 8.115 0.547 RESID 46 (A): N 120.586 120.586 119.457 1.129 RESID 46 (A): HA 3.925 3.925 4.191 -0.266 RESID 46 (A): CA 52.311 52.311 54.099 -1.788 RESID 46 (A): CB 15.080 15.080 18.349 -3.269 RESID 46 (A): H 8.139 8.139 8.419 -0.280 RESID 47 (E): N 118.171 118.171 119.087 -0.916 RESID 47 (E): HA 3.876 3.876 4.106 -0.230 RESID 47 (E): CA 56.270 56.270 58.850 -2.580 RESID 47 (E): CB 26.286 26.286 29.703 -3.417 RESID 47 (E): H 7.597 7.597 7.599 -0.002 RESID 48 (L): N 120.228 120.228 116.442 3.786 RESID 48 (L): HA 3.927 3.927 4.029 -0.102 RESID 48 (L): CA 55.048 55.048 57.789 -2.741 RESID 48 (L): CB 39.981 39.981 39.941 0.040 RESID 48 (L): H 7.848 7.848 7.440 0.408 RESID 49 (Q): N 117.910 117.910 118.200 -0.290 RESID 49 (Q): HA 3.901 3.901 4.090 -0.189 RESID 49 (Q): CA 55.732 55.732 58.885 -3.152 RESID 49 (Q): CB 27.882 27.882 28.512 -0.631 RESID 49 (Q): H 8.037 8.037 8.004 0.033 RESID 50 (D): N 119.284 119.284 119.219 0.065 RESID 50 (D): HA 4.157 4.157 4.469 -0.312 RESID 50 (D): CA 54.706 54.706 56.384 -1.678 RESID 50 (D): CB 37.572 37.572 41.001 -3.429 RESID 50 (D): H 8.010 8.010 7.661 0.349 RESID 51 (M): N 119.245 119.245 117.603 1.642 RESID 51 (M): HA 3.923 3.923 4.489 -0.566 RESID 51 (M): CA 56.563 56.563 56.108 0.455 RESID 51 (M): CB 29.478 29.478 34.144 -4.666 RESID 51 (M): H 7.614 7.614 7.483 0.131 RESID 52 (I): N 117.584 117.584 121.128 -3.544 RESID 52 (I): HA 3.328 3.328 3.664 -0.336 RESID 52 (I): CA 61.890 61.890 64.458 -2.568 RESID 52 (I): CB 34.494 34.494 37.002 -2.508 RESID 52 (I): H 7.514 7.514 8.876 -1.362 RESID 53 (N): N 117.126 117.126 118.081 -0.955 RESID 53 (N): HA 4.222 4.222 4.575 -0.353 RESID 53 (N): CA 53.093 53.093 56.412 -3.319 RESID 53 (N): CB 35.292 35.292 38.531 -3.239 RESID 53 (N): H 8.418 8.418 7.684 0.734 RESID 54 (E): N 116.380 116.380 116.283 0.097 RESID 54 (E): HA 3.903 3.903 4.258 -0.355 RESID 54 (E): CA 56.123 56.123 57.995 -1.872 RESID 54 (E): CB 26.400 26.400 29.785 -3.385 RESID 54 (E): H 7.466 7.466 8.284 -0.818 RESID 55 (V): N 108.622 108.622 115.476 -6.854 RESID 55 (V): HA 4.314 4.314 4.267 0.047 RESID 55 (V): CA 58.176 58.176 63.058 -4.882 RESID 55 (V): CB 30.162 30.162 32.245 -2.083 RESID 55 (V): H 7.044 7.044 7.556 -0.512 RESID 56 (D): N 121.430 121.430 120.869 0.561 RESID 56 (D): HA 4.390 4.390 4.558 -0.168 RESID 56 (D): CA 50.991 50.991 53.118 -2.127 RESID 56 (D): CB 36.896 36.896 38.372 -1.476 RESID 56 (D): H 7.561 7.561 8.387 -0.826 RESID 57 (A): N 131.840 131.840 123.655 8.185 RESID 57 (A): HA 4.053 4.053 4.132 -0.079 RESID 57 (A): CA 51.480 51.480 54.478 -2.998 RESID 57 (A): CB 16.793 16.793 19.085 -2.292 RESID 57 (A): H 8.357 8.357 8.265 0.092 RESID 58 (D): N 113.565 113.565 117.060 -3.495 RESID 58 (D): HA 4.490 4.490 4.728 -0.238 RESID 58 (D): CA 49.916 49.916 52.790 -2.874 RESID 58 (D): CB 36.774 36.774 41.109 -4.335 RESID 58 (D): H 7.985 7.985 8.200 -0.215 RESID 59 (G): N 108.187 108.187 108.896 -0.709 RESID 59 (G): CA 44.491 44.491 46.208 -1.717 RESID 59 (G): H 7.424 7.424 7.669 -0.245 RESID 60 (N): N 118.065 118.065 120.642 -2.577 RESID 60 (N): HA 4.446 4.446 4.685 -0.239 RESID 60 (N): CA 49.769 49.769 53.446 -3.676 RESID 60 (N): CB 36.554 36.554 39.017 -2.463 RESID 60 (N): H 7.919 7.919 8.442 -0.523 RESID 61 (G): N 113.247 113.247 107.075 6.172 RESID 61 (G): CA 42.878 42.878 46.500 -3.622 RESID 61 (G): H 10.485 10.485 8.683 1.802 RESID 62 (T): N 108.699 108.699 113.651 -4.952 RESID 62 (T): HA 4.580 4.580 4.458 0.122 RESID 62 (T): CA 56.661 56.661 61.063 -4.402 RESID 62 (T): H 7.511 7.511 7.281 0.230 RESID 63 (I): N 122.834 122.834 119.957 2.877 RESID 63 (I): HA 5.054 5.054 4.454 0.600 RESID 63 (I): CA 57.101 57.101 59.167 -2.066 RESID 63 (I): CB 37.344 37.344 41.702 -4.358 RESID 63 (I): H 8.741 8.741 8.093 0.648 RESID 64 (D): N 127.818 127.818 119.772 8.046 RESID 64 (D): HA 5.238 5.238 5.330 -0.092 RESID 64 (D): CA 49.378 49.378 51.950 -2.572 RESID 64 (D): CB 36.782 36.782 43.953 -7.171 RESID 64 (D): H 8.702 8.702 8.436 0.266 RESID 65 (F): N 118.653 118.653 118.903 -0.250 RESID 65 (F): HA 3.861 3.861 4.397 -0.536 RESID 65 (F): CA 60.717 60.717 63.096 -2.379 RESID 65 (F): CB 33.126 33.126 37.224 -4.098 RESID 65 (F): H 8.847 8.847 8.911 -0.064 RESID 67 (E): N 117.631 117.631 116.618 1.013 RESID 67 (E): HA 3.903 3.903 4.192 -0.289 RESID 67 (E): CA 56.337 56.337 58.061 -1.724 RESID 67 (E): CB 26.045 26.045 28.676 -2.631 RESID 67 (E): H 7.940 7.940 8.715 -0.775 RESID 68 (F): N 123.289 123.289 120.958 2.331 RESID 68 (F): HA 3.840 3.840 4.278 -0.438 RESID 68 (F): CA 58.727 58.727 61.463 -2.736 RESID 68 (F): CB 37.572 37.572 39.444 -1.872 RESID 68 (F): H 8.757 8.757 7.579 1.178 RESID 69 (L): N 118.867 118.867 117.827 1.040 RESID 69 (L): HA 3.245 3.245 4.216 -0.971 RESID 69 (L): CA 55.158 55.158 56.880 -1.722 RESID 69 (L): CB 38.256 38.256 41.537 -3.281 RESID 69 (L): H 8.403 8.403 7.957 0.446 RESID 70 (T): N 116.302 116.302 112.798 3.504 RESID 70 (T): HA 3.624 3.624 4.070 -0.446 RESID 70 (T): CA 63.843 63.843 65.311 -1.468 RESID 70 (T): CB 65.502 65.502 68.490 -2.988 RESID 70 (T): H 7.540 7.540 8.063 -0.523 RESID 71 (M): N 121.710 121.710 118.959 2.751 RESID 71 (M): HA 3.903 3.903 4.351 -0.448 RESID 71 (M): CA 56.303 56.303 58.315 -2.012 RESID 71 (M): CB 29.706 29.706 32.193 -2.487 RESID 71 (M): H 7.723 7.723 7.291 0.432 RESID 72 (M): N 116.535 116.535 118.821 -2.286 RESID 72 (M): HA 3.773 3.773 4.321 -0.548 RESID 72 (M): CA 53.307 53.307 56.535 -3.228 RESID 72 (M): CB 28.787 28.787 32.399 -3.612 RESID 72 (M): H 7.982 7.982 7.928 0.054 RESID 73 (A): N 121.584 121.584 122.653 -1.069 RESID 73 (A): HA 3.880 3.880 4.033 -0.153 RESID 73 (A): CA 52.095 52.095 54.819 -2.724 RESID 73 (A): CB 15.342 15.342 18.150 -2.808 RESID 73 (A): H 8.074 8.074 7.466 0.608 RESID 74 (R): N 115.784 115.784 116.902 -1.118 RESID 74 (R): HA 3.903 3.903 4.168 -0.265 RESID 74 (R): CA 55.731 55.731 57.855 -2.124 RESID 74 (R): CB 27.987 27.987 30.207 -2.220 RESID 74 (R): H 7.358 7.358 7.899 -0.541 RESID 75 (K): N 117.245 117.245 116.875 0.370 RESID 75 (K): HA 3.949 3.949 4.316 -0.367 RESID 75 (K): CA 53.947 53.947 56.318 -2.371 RESID 75 (K): CB 26.400 26.400 32.513 -6.112 RESID 75 (K): H 7.640 7.640 7.899 -0.259 RESID 76 (M): N 117.971 117.971 121.106 -3.135 RESID 76 (M): HA 4.242 4.242 4.401 -0.159 RESID 76 (M): CA 53.947 53.947 54.787 -0.840 RESID 76 (M): CB 29.478 29.478 31.529 -2.051 RESID 76 (M): H 7.794 7.794 7.663 0.131 RESID 77 (K): N 119.902 119.902 122.175 -2.273 RESID 77 (K): HA 4.152 4.152 4.371 -0.219 RESID 77 (K): CA 54.283 54.283 56.399 -2.116 RESID 77 (K): CB 29.478 29.478 31.397 -1.919 RESID 77 (K): H 7.622 7.622 7.563 0.059 RESID 78 (D): N 119.146 119.146 124.320 -5.174 RESID 78 (D): HA 4.243 4.243 4.410 -0.167 RESID 78 (D): CA 52.061 52.061 55.114 -3.053 RESID 78 (D): H 7.991 7.991 8.451 -0.460 RESID 79 (T): N 112.750 112.750 114.572 -1.822 RESID 79 (T): HA 4.170 4.170 4.344 -0.174 RESID 79 (T): CA 59.030 59.030 62.250 -3.220 RESID 79 (T): CB 67.668 67.668 69.144 -1.476 RESID 79 (T): H 7.587 7.587 8.264 -0.677 RESID 80 (D): N 122.888 122.888 127.710 -4.822 RESID 80 (D): HA 4.371 4.371 4.810 -0.439 RESID 80 (D): CA 50.850 50.850 53.573 -2.723 RESID 80 (D): CB 37.353 37.353 43.061 -5.708 RESID 80 (D): H 8.354 8.354 8.348 0.006 RESID 81 (S): N 117.571 117.571 115.303 2.268 RESID 81 (S): HA 4.115 4.115 4.301 -0.186 RESID 81 (S): CA 57.717 57.717 61.335 -3.618 RESID 81 (S): CB 60.884 60.884 63.744 -2.860 RESID 81 (S): H 8.232 8.232 8.630 -0.398 RESID 82 (E): N 121.860 121.860 121.200 0.660 RESID 82 (E): HA 3.883 3.883 4.086 -0.203 RESID 82 (E): CA 56.707 56.707 59.672 -2.965 RESID 82 (E): CB 29.592 29.592 29.244 0.348 RESID 82 (E): H 8.364 8.364 8.814 -0.450 RESID 83 (E): N 119.398 119.398 117.586 1.812 RESID 83 (E): HA 3.883 3.883 4.160 -0.277 RESID 83 (E): CA 56.606 56.606 59.498 -2.892 RESID 83 (E): CB 29.364 29.364 29.063 0.301 RESID 83 (E): H 8.032 8.032 8.881 -0.849 RESID 84 (E): N 118.279 118.279 119.001 -0.722 RESID 84 (E): HA 3.871 3.871 4.357 -0.486 RESID 84 (E): CA 56.606 56.606 58.175 -1.569 RESID 84 (E): CB 25.817 25.817 29.606 -3.789 RESID 84 (E): H 8.153 8.153 7.759 0.394 RESID 85 (I): N 120.970 120.970 120.715 0.255 RESID 85 (I): HA 3.612 3.612 3.817 -0.205 RESID 85 (I): CA 63.439 63.439 64.820 -1.381 RESID 85 (I): CB 34.608 34.608 38.349 -3.741 RESID 85 (I): H 7.927 7.927 8.082 -0.155 RESID 86 (R): N 121.766 121.766 118.858 2.908 RESID 86 (R): HA 4.008 4.008 4.138 -0.130 RESID 86 (R): CA 57.515 57.515 59.475 -1.960 RESID 86 (R): CB 26.856 26.856 30.257 -3.401 RESID 86 (R): H 8.233 8.233 8.487 -0.254 RESID 87 (E): N 118.369 118.369 117.395 0.974 RESID 87 (E): HA 3.902 3.902 4.236 -0.334 RESID 87 (E): CA 56.606 56.606 57.571 -0.965 RESID 87 (E): CB 25.817 25.817 29.413 -3.596 RESID 87 (E): H 8.156 8.156 7.795 0.361 RESID 88 (A): N 120.337 120.337 119.123 1.214 RESID 88 (A): HA 3.949 3.949 4.747 -0.798 RESID 88 (A): CA 52.263 52.263 52.580 -0.317 RESID 88 (A): CB 15.080 15.080 20.181 -5.101 RESID 88 (A): H 7.877 7.877 7.540 0.337 RESID 89 (F): N 118.191 118.191 120.990 -2.799 RESID 89 (F): HA 3.115 3.115 4.559 -1.444 RESID 89 (F): CA 59.703 59.703 60.828 -1.125 RESID 89 (F): CB 36.774 36.774 39.840 -3.066 RESID 89 (F): H 8.459 8.459 8.044 0.415 RESID 90 (R): N 115.953 115.953 118.006 -2.053 RESID 90 (R): HA 3.905 3.905 4.750 -0.845 RESID 90 (R): CA 56.168 56.168 57.307 -1.139 RESID 90 (R): CB 27.654 27.654 29.385 -1.731 RESID 90 (R): H 7.764 7.764 7.937 -0.173 RESID 91 (V): N 118.202 118.202 118.101 0.101 RESID 91 (V): HA 3.285 3.285 3.899 -0.614 RESID 91 (V): CA 63.357 63.357 65.237 -1.880 RESID 91 (V): CB 28.444 28.444 31.778 -3.334 RESID 91 (V): H 7.229 7.229 7.528 -0.299 RESID 92 (F): N 112.447 112.447 119.662 -7.215 RESID 92 (F): HA 3.945 3.945 4.305 -0.360 RESID 92 (F): CA 58.029 58.029 59.119 -1.090 RESID 92 (F): CB 38.838 38.838 40.899 -2.061 RESID 92 (F): H 6.699 6.699 7.401 -0.702 RESID 93 (D): N 116.461 116.461 118.698 -2.237 RESID 93 (D): HA 4.476 4.476 4.481 -0.005 RESID 93 (D): CA 49.525 49.525 54.071 -4.546 RESID 93 (D): CB 35.183 35.183 40.930 -5.747 RESID 93 (D): H 7.881 7.881 8.452 -0.571 RESID 94 (K): N 125.494 125.494 122.891 2.603 RESID 94 (K): HA 3.668 3.668 3.967 -0.299 RESID 94 (K): CA 55.976 55.976 59.203 -3.227 RESID 94 (K): CB 31.414 31.414 32.579 -1.165 RESID 94 (K): H 7.596 7.596 8.447 -0.851 RESID 95 (D): N 114.015 114.015 117.036 -3.021 RESID 95 (D): HA 4.415 4.415 4.659 -0.244 RESID 95 (D): CA 50.307 50.307 55.065 -4.758 RESID 95 (D): CB 36.774 36.774 42.742 -5.968 RESID 95 (D): H 8.097 8.097 8.028 0.069 RESID 96 (G): N 109.147 109.147 110.074 -0.927 RESID 96 (G): CA 44.344 44.344 45.279 -0.934 RESID 96 (G): H 7.677 7.677 8.796 -1.119 RESID 97 (N): N 119.575 119.575 119.417 0.158 RESID 97 (N): HA 4.500 4.500 4.987 -0.487 RESID 97 (N): CA 49.916 49.916 52.721 -2.805 RESID 97 (N): CB 35.183 35.183 38.765 -3.582 RESID 97 (N): H 8.252 8.252 8.067 0.185 RESID 98 (G): N 112.465 112.465 106.877 5.588 RESID 98 (G): CA 42.292 42.292 45.787 -3.495 RESID 98 (G): H 10.462 10.462 8.675 1.787 RESID 99 (Y): N 116.256 116.256 118.019 -1.763 RESID 99 (Y): HA 4.882 4.882 4.991 -0.109 RESID 99 (Y): CA 53.582 53.582 57.024 -3.442 RESID 99 (Y): CB 39.981 39.981 42.025 -2.044 RESID 99 (Y): H 7.557 7.557 7.721 -0.164 RESID 100 (I): N 126.957 126.957 123.084 3.873 RESID 100 (I): HA 4.457 4.457 4.344 0.113 RESID 100 (I): CA 58.616 58.616 60.670 -2.054 RESID 100 (I): CB 36.432 36.432 40.076 -3.644 RESID 100 (I): H 9.972 9.972 9.151 0.821 RESID 101 (S): N 123.739 123.739 124.221 -0.482 RESID 101 (S): HA 4.711 4.711 4.442 0.269 RESID 101 (S): CA 52.897 52.897 58.343 -5.446 RESID 101 (S): CB 64.134 64.134 64.500 -0.366 RESID 101 (S): H 8.844 8.844 8.452 0.392 RESID 102 (A): N 123.028 123.028 126.618 -3.590 RESID 102 (A): HA 3.711 3.711 4.200 -0.489 RESID 102 (A): CA 53.093 53.093 54.825 -1.732 RESID 102 (A): CB 15.114 15.114 18.693 -3.579 RESID 102 (A): H 9.178 9.178 8.652 0.526 RESID 103 (A): N 118.443 118.443 119.908 -1.465 RESID 103 (A): HA 3.861 3.861 4.299 -0.438 RESID 103 (A): CA 52.409 52.409 53.129 -0.720 RESID 103 (A): CB 15.456 15.456 17.751 -2.295 RESID 103 (A): H 8.132 8.132 8.474 -0.342 RESID 104 (E): N 120.139 120.139 120.035 0.104 RESID 104 (E): HA 3.839 3.839 4.147 -0.308 RESID 104 (E): CA 56.563 56.563 58.903 -2.340 RESID 104 (E): CB 26.400 26.400 28.717 -2.317 RESID 104 (E): H 7.786 7.786 7.689 0.097 RESID 105 (L): N 121.545 121.545 120.568 0.977 RESID 105 (L): HA 3.902 3.902 3.871 0.031 RESID 105 (L): CA 55.732 55.732 57.492 -1.760 RESID 105 (L): CB 40.209 40.209 41.510 -1.301 RESID 105 (L): H 8.240 8.240 7.711 0.529 RESID 106 (R): N 118.625 118.625 117.156 1.469 RESID 106 (R): HA 3.839 3.839 4.009 -0.170 RESID 106 (R): CA 57.345 57.345 58.934 -1.589 RESID 106 (R): CB 30.390 30.390 29.582 0.808 RESID 106 (R): H 8.761 8.761 8.149 0.612 RESID 107 (H): N 119.052 119.052 118.404 0.648 RESID 107 (H): HA 3.902 3.902 4.339 -0.437 RESID 107 (H): CA 56.807 56.807 59.801 -2.994 RESID 107 (H): CB 27.198 27.198 30.187 -2.989 RESID 107 (H): H 7.946 7.946 7.526 0.420 RESID 108 (V): N 119.160 119.160 120.074 -0.914 RESID 108 (V): HA 3.442 3.442 3.770 -0.328 RESID 108 (V): CA 64.285 64.285 65.822 -1.536 RESID 108 (V): CB 28.908 28.908 31.619 -2.711 RESID 108 (V): H 7.736 7.736 8.886 -1.150 RESID 109 (M): N 115.333 115.333 117.190 -1.857 RESID 109 (M): HA 4.139 4.139 4.194 -0.055 RESID 109 (M): CA 54.686 54.686 57.639 -2.953 RESID 109 (M): CB 29.706 29.706 31.052 -1.346 RESID 109 (M): H 8.074 8.074 8.232 -0.158 RESID 110 (T): N 116.714 116.714 113.917 2.797 RESID 110 (T): HA 3.935 3.935 4.112 -0.177 RESID 110 (T): CA 63.845 63.845 66.358 -2.513 RESID 110 (T): CB 66.072 66.072 68.423 -2.351 RESID 110 (T): H 8.515 8.515 7.629 0.886 RESID 111 (N): N 123.784 123.784 118.668 5.116 RESID 111 (N): HA 4.242 4.242 4.576 -0.334 RESID 111 (N): CA 53.093 53.093 55.043 -1.950 RESID 111 (N): CB 35.292 35.292 38.150 -2.858 RESID 111 (N): H 7.890 7.890 7.666 0.224 RESID 112 (L): N 118.227 118.227 116.781 1.446 RESID 112 (L): HA 4.115 4.115 4.332 -0.217 RESID 112 (L): CA 52.653 52.653 55.199 -2.546 RESID 112 (L): CB 39.738 39.738 41.213 -1.475 RESID 112 (L): H 7.621 7.621 7.305 0.316 RESID 113 (G): N 106.787 106.787 105.472 1.315 RESID 113 (G): CA 42.536 42.536 44.969 -2.433 RESID 113 (G): H 7.701 7.701 7.526 0.175 RESID 114 (E): N 120.288 120.288 118.827 1.461 RESID 114 (E): HA 4.242 4.242 4.497 -0.255 RESID 114 (E): CA 52.067 52.067 53.724 -1.657 RESID 114 (E): CB 26.616 26.616 30.119 -3.503 RESID 114 (E): H 7.864 7.864 7.729 0.135 RESID 115 (K): N 124.987 124.987 125.671 -0.684 RESID 115 (K): HA 4.223 4.223 4.157 0.066 RESID 115 (K): CA 52.848 52.848 56.465 -3.617 RESID 115 (K): CB 30.957 30.957 31.230 -0.273 RESID 115 (K): H 8.491 8.491 8.430 0.061 RESID 116 (L): N 124.912 124.912 122.377 2.535 RESID 116 (L): HA 4.712 4.712 4.741 -0.029 RESID 116 (L): CA 51.089 51.089 53.080 -1.991 RESID 116 (L): CB 42.588 42.588 43.719 -1.131 RESID 116 (L): H 7.978 7.978 7.713 0.265 RESID 117 (T): N 114.220 114.220 114.247 -0.027 RESID 117 (T): HA 4.302 4.302 4.268 0.034 RESID 117 (T): CA 57.834 57.834 60.620 -2.785 RESID 117 (T): CB 68.580 68.580 70.585 -2.005 RESID 117 (T): H 9.093 9.093 8.012 1.081 RESID 118 (D): N 120.925 120.925 120.467 0.458 RESID 118 (D): HA 4.058 4.058 4.233 -0.175 RESID 118 (D): CA 55.243 55.243 58.067 -2.824 RESID 118 (D): CB 37.002 37.002 40.852 -3.850 RESID 118 (D): H 8.764 8.764 8.607 0.157 RESID 119 (E): N 119.395 119.395 117.756 1.639 RESID 119 (E): HA 3.927 3.927 3.944 -0.017 RESID 119 (E): CA 57.149 57.149 59.243 -2.095 RESID 119 (E): CB 25.931 25.931 28.884 -2.953 RESID 119 (E): H 8.509 8.509 8.734 -0.225 RESID 120 (E): N 119.909 119.909 118.991 0.918 RESID 120 (E): HA 3.896 3.896 4.153 -0.257 RESID 120 (E): CA 56.319 56.319 58.473 -2.154 RESID 120 (E): CB 25.830 25.830 29.996 -4.166 RESID 120 (E): H 7.585 7.585 7.633 -0.048 RESID 121 (V): N 122.092 122.092 117.683 4.409 RESID 121 (V): HA 3.442 3.442 3.786 -0.344 RESID 121 (V): CA 64.090 64.090 65.486 -1.396 RESID 121 (V): CB 28.680 28.680 31.189 -2.509 RESID 121 (V): H 7.849 7.849 7.296 0.553 RESID 122 (D): N 120.167 120.167 120.639 -0.472 RESID 122 (D): HA 4.157 4.157 4.299 -0.142 RESID 122 (D): CA 54.901 54.901 58.250 -3.349 RESID 122 (D): CB 37.572 37.572 40.858 -3.286 RESID 122 (D): H 7.912 7.912 8.687 -0.775 RESID 123 (E): N 119.087 119.087 118.511 0.576 RESID 123 (E): HA 3.896 3.896 4.116 -0.220 RESID 123 (E): CA 56.612 56.612 58.939 -2.327 RESID 123 (E): CB 26.172 26.172 29.554 -3.382 RESID 123 (E): H 7.839 7.839 7.563 0.276 RESID 124 (M): N 118.897 118.897 117.337 1.560 RESID 124 (M): HA 3.867 3.867 4.347 -0.480 RESID 124 (M): CA 56.905 56.905 57.715 -0.810 RESID 124 (M): CB 29.250 29.250 32.684 -3.434 RESID 124 (M): H 7.433 7.433 7.474 -0.041 RESID 125 (I): N 118.001 118.001 114.020 3.981 RESID 125 (I): HA 3.380 3.380 4.202 -0.822 RESID 125 (I): CA 60.131 60.131 63.108 -2.977 RESID 125 (I): CB 33.240 33.240 37.992 -4.752 RESID 125 (I): H 7.658 7.658 8.281 -0.623 RESID 126 (R): N 117.720 117.720 119.883 -2.163 RESID 126 (R): HA 3.883 3.883 4.093 -0.210 RESID 126 (R): CA 56.673 56.673 59.585 -2.912 RESID 126 (R): CB 29.478 29.478 30.264 -0.786 RESID 126 (R): H 7.974 7.974 8.308 -0.334 RESID 127 (E): N 117.050 117.050 117.390 -0.340 RESID 127 (E): HA 3.967 3.967 4.243 -0.276 RESID 127 (E): CA 56.319 56.319 58.241 -1.922 RESID 127 (E): CB 26.286 26.286 29.818 -3.532 RESID 127 (E): H 7.635 7.635 7.609 0.026 RESID 128 (A): N 116.966 116.966 120.375 -3.409 RESID 128 (A): HA 4.500 4.500 4.335 0.165 RESID 128 (A): CA 48.205 48.205 52.524 -4.319 RESID 128 (A): CB 20.105 20.105 19.575 0.530 RESID 128 (A): H 7.155 7.155 7.649 -0.494 RESID 129 (D): N 118.033 118.033 119.115 -1.082 RESID 129 (D): HA 4.351 4.351 4.919 -0.568 RESID 129 (D): CA 51.822 51.822 52.973 -1.151 RESID 129 (D): CB 37.686 37.686 41.926 -4.240 RESID 129 (D): H 7.806 7.806 7.893 -0.087 RESID 130 (I): N 127.927 127.927 121.918 6.009 RESID 130 (I): HA 3.797 3.797 4.149 -0.352 RESID 130 (I): CA 60.522 60.522 62.737 -2.215 RESID 130 (I): CB 36.090 36.090 38.128 -2.038 RESID 130 (I): H 8.115 8.115 8.590 -0.475 RESID 131 (D): N 116.634 116.634 119.493 -2.859 RESID 131 (D): HA 4.343 4.343 4.733 -0.390 RESID 131 (D): CA 51.187 51.187 53.525 -2.338 RESID 131 (D): CB 37.468 37.468 41.456 -3.988 RESID 131 (D): H 8.202 8.202 7.879 0.323 RESID 132 (G): N 108.586 108.586 108.694 -0.108 RESID 132 (G): CA 44.638 44.638 45.884 -1.246 RESID 132 (G): H 7.535 7.535 7.677 -0.142 RESID 133 (D): N 120.377 120.377 120.304 0.073 RESID 133 (D): HA 4.351 4.351 4.595 -0.244 RESID 133 (D): CA 50.942 50.942 54.457 -3.515 RESID 133 (D): CB 37.458 37.458 41.362 -3.904 RESID 133 (D): H 8.215 8.215 8.670 -0.455 RESID 134 (G): N 112.226 112.226 107.547 4.679 RESID 134 (G): CA 43.122 43.122 45.323 -2.201 RESID 134 (G): H 9.971 9.971 8.566 1.405 RESID 135 (Q): N 115.229 115.229 116.856 -1.627 RESID 135 (Q): HA 4.131 4.131 4.903 -0.772 RESID 135 (Q): CA 50.454 50.454 54.418 -3.964 RESID 135 (Q): CB 30.614 30.614 34.179 -3.565 RESID 135 (Q): H 7.835 7.835 7.696 0.139 RESID 136 (V): N 125.238 125.238 121.465 3.773 RESID 136 (V): HA 5.096 5.096 4.492 0.604 RESID 136 (V): CA 58.713 58.713 60.613 -1.900 RESID 136 (V): CB 31.416 31.416 32.650 -1.234 RESID 136 (V): H 8.958 8.958 9.013 -0.055 RESID 137 (N): N 129.058 129.058 126.532 2.526 RESID 137 (N): HA 5.226 5.226 4.780 0.446 RESID 137 (N): CA 48.352 48.352 51.843 -3.491 RESID 137 (N): CB 35.640 35.640 38.890 -3.250 RESID 137 (N): H 9.435 9.435 8.830 0.605 RESID 138 (Y): N 118.627 118.627 119.490 -0.863 RESID 138 (Y): HA 3.192 3.192 4.226 -1.034 RESID 138 (Y): CA 59.669 59.669 61.355 -1.687 RESID 138 (Y): CB 37.572 37.572 38.220 -0.648 RESID 138 (Y): H 8.146 8.146 8.178 -0.032 RESID 139 (E): N 118.701 118.701 117.277 1.424 RESID 139 (E): HA 3.511 3.511 4.087 -0.576 RESID 139 (E): CA 57.540 57.540 59.329 -1.789 RESID 139 (E): CB 26.274 26.274 29.163 -2.889 RESID 139 (E): H 7.974 7.974 8.603 -0.629 RESID 140 (E): N 119.774 119.774 119.102 0.672 RESID 140 (E): HA 3.911 3.911 4.155 -0.244 RESID 140 (E): CA 56.025 56.025 58.343 -2.318 RESID 140 (E): CB 26.274 26.274 29.791 -3.517 RESID 140 (E): H 8.676 8.676 7.658 1.018 RESID 141 (F): N 124.074 124.074 119.597 4.477 RESID 141 (F): HA 3.647 3.647 3.974 -0.327 RESID 141 (F): CA 59.447 59.447 60.319 -0.872 RESID 141 (F): CB 37.686 37.686 38.812 -1.126 RESID 141 (F): H 8.507 8.507 7.356 1.151 RESID 142 (V): N 119.203 119.203 115.673 3.530 RESID 142 (V): HA 2.958 2.958 3.325 -0.367 RESID 142 (V): CA 64.432 64.432 65.694 -1.262 RESID 142 (V): CB 28.908 28.908 31.101 -2.192 RESID 142 (V): H 8.639 8.639 7.241 1.398 RESID 143 (Q): N 120.173 120.173 120.170 0.003 RESID 143 (Q): HA 3.671 3.671 3.959 -0.288 RESID 143 (Q): CA 56.514 56.514 58.664 -2.150 RESID 143 (Q): CB 25.246 25.246 28.068 -2.822 RESID 143 (Q): H 7.818 7.818 7.937 -0.119 RESID 144 (M): N 118.573 118.573 115.625 2.948 RESID 144 (M): HA 3.882 3.882 4.229 -0.347 RESID 144 (M): CA 55.683 55.683 56.451 -0.768 RESID 144 (M): CB 28.110 28.110 32.312 -4.202 RESID 144 (M): H 7.403 7.403 7.300 0.103 RESID 145 (M): N 114.053 114.053 118.272 -4.219 RESID 145 (M): HA 3.940 3.940 4.271 -0.331 RESID 145 (M): CA 53.630 53.630 56.448 -2.818 RESID 145 (M): CB 29.592 29.592 31.887 -2.295 RESID 145 (M): H 7.534 7.534 7.411 0.123 RESID 146 (T): N 109.275 109.275 114.452 -5.177 RESID 146 (T): HA 4.175 4.175 4.133 0.042 RESID 146 (T): CA 59.251 59.251 64.251 -5.000 RESID 146 (T): CB 67.896 67.896 69.130 -1.234 RESID 146 (T): H 7.554 7.554 7.727 -0.173 RESID 147 (A): N 126.913 126.913 122.587 4.326 RESID 147 (A): HA 4.117 4.117 4.479 -0.362 RESID 147 (A): CA 50.307 50.307 50.609 -0.302 RESID 147 (A): CB 16.336 16.336 19.864 -3.528 RESID 147 (A): H 7.406 7.406 7.318 0.088 N HA C CA CB H RESID 3 (Q): -0.367 -0.421 ----- -2.299 -0.640 -0.166 RESID 4 (L): 0.916 -0.451 ----- -4.092 -2.636 -0.549 RESID 5 (T): 0.111 -0.510 ----- -6.108 -0.574 0.782 RESID 6 (E): -1.121 -0.291 ----- -2.202 -0.265 0.209 RESID 7 (E): 2.940 -0.255 ----- -0.479 -2.925 -0.022 RESID 8 (Q): 3.565 -0.312 ----- -2.225 -3.686 0.170 RESID 9 (I): 8.740 -0.840 ----- 2.732 -3.747 0.749 RESID 10 (A): -3.902 -0.231 ----- -2.048 -3.522 0.065 RESID 11 (E): 1.003 -0.432 ----- -0.507 -3.043 -1.038 RESID 12 (F): -0.849 0.497 ----- -4.731 -4.599 0.772 RESID 13 (K): 3.634 -0.428 ----- -1.175 -2.549 1.190 RESID 14 (E): 2.079 -0.451 ----- -1.723 -3.379 -0.364 RESID 15 (A): -0.844 -0.157 ----- -1.914 -3.440 0.176 RESID 16 (F): 0.021 -0.962 ----- -0.755 -2.352 0.683 RESID 17 (S): -1.941 -0.256 ----- -2.014 -2.319 -0.647 RESID 18 (L): 1.863 -0.129 ----- -1.693 -2.404 0.125 RESID 19 (F): -1.349 -0.381 ----- -2.249 -6.424 0.064 RESID 20 (D): -4.146 0.003 ----- -5.319 -2.379 0.053 RESID 21 (K): 2.228 -0.346 ----- -2.207 -2.812 -0.561 RESID 22 (D): -4.869 -0.220 ----- -4.987 -4.448 -0.185 RESID 23 (G): 1.438 ----- ----- -1.325 ----- -0.710 RESID 24 (D): -0.361 -0.359 ----- -3.087 -3.429 -0.283 RESID 25 (G): 5.625 ----- ----- -2.636 ----- 2.457 RESID 26 (T): 3.145 0.116 ----- -3.596 -1.855 0.269 RESID 27 (I): 6.302 -0.622 ----- -1.165 -3.823 1.395 RESID 28 (T): -0.570 0.311 ----- -6.399 0.023 -0.252 RESID 29 (T): -6.808 -0.388 ----- -2.340 -3.230 0.259 RESID 30 (K): 3.531 -0.156 ----- -2.419 -2.408 -0.865 RESID 31 (E): 3.830 -0.402 ----- -1.620 -3.881 0.196 RESID 32 (L): -0.179 -0.257 ----- -1.293 -1.497 0.960 RESID 33 (G): -1.713 ----- ----- -0.409 ----- 0.690 RESID 34 (T): 1.334 -0.477 ----- 1.724 -2.189 0.282 RESID 35 (V): 1.125 ----- ----- ----- ----- -0.085 RESID 36 (M): -0.798 -0.341 ----- -1.774 -2.780 0.623 RESID 37 (R): -0.950 0.610 ----- -2.008 -2.062 -0.437 RESID 38 (S): 5.116 -0.234 ----- -0.725 4.359 0.222 RESID 39 (L): -2.659 -0.504 ----- -3.469 -2.427 -0.502 RESID 40 (G): -1.061 ----- ----- -2.841 ----- -0.504 RESID 41 (Q): -0.791 -0.180 ----- -3.180 -0.567 -0.043 RESID 42 (N): -0.811 0.029 ----- -2.014 -3.144 0.201 RESID 43 (P): ----- 0.084 ----- ----- ----- ----- RESID 44 (T): -7.673 0.065 ----- -5.154 0.554 0.471 RESID 45 (E): -7.046 -0.083 ----- -2.487 -3.413 0.547 RESID 46 (A): 1.129 -0.266 ----- -1.788 -3.269 -0.280 RESID 47 (E): -0.916 -0.230 ----- -2.580 -3.417 -0.002 RESID 48 (L): 3.786 -0.102 ----- -2.741 0.040 0.408 RESID 49 (Q): -0.290 -0.189 ----- -3.152 -0.631 0.033 RESID 50 (D): 0.065 -0.312 ----- -1.678 -3.429 0.349 RESID 51 (M): 1.642 -0.566 ----- 0.455 -4.666 0.131 RESID 52 (I): -3.544 -0.336 ----- -2.568 -2.508 -1.362 RESID 53 (N): -0.955 -0.353 ----- -3.319 -3.239 0.734 RESID 54 (E): 0.097 -0.355 ----- -1.872 -3.385 -0.818 RESID 55 (V): -6.854 0.047 ----- -4.882 -2.083 -0.512 RESID 56 (D): 0.561 -0.168 ----- -2.127 -1.476 -0.826 RESID 57 (A): 8.185 -0.079 ----- -2.998 -2.292 0.092 RESID 58 (D): -3.495 -0.238 ----- -2.874 -4.335 -0.215 RESID 59 (G): -0.709 ----- ----- -1.717 ----- -0.245 RESID 60 (N): -2.577 -0.239 ----- -3.676 -2.463 -0.523 RESID 61 (G): 6.172 ----- ----- -3.622 ----- 1.802 RESID 62 (T): -4.952 0.122 ----- -4.402 ----- 0.230 RESID 63 (I): 2.877 0.600 ----- -2.066 -4.358 0.648 RESID 64 (D): 8.046 -0.092 ----- -2.572 -7.171 0.266 RESID 65 (F): -0.250 -0.536 ----- -2.379 -4.098 -0.064 RESID 67 (E): 1.013 -0.289 ----- -1.724 -2.631 -0.775 RESID 68 (F): 2.331 -0.438 ----- -2.736 -1.872 1.178 RESID 69 (L): 1.040 -0.971 ----- -1.722 -3.281 0.446 RESID 70 (T): 3.504 -0.446 ----- -1.468 -2.988 -0.523 RESID 71 (M): 2.751 -0.448 ----- -2.012 -2.487 0.432 RESID 72 (M): -2.286 -0.548 ----- -3.228 -3.612 0.054 RESID 73 (A): -1.069 -0.153 ----- -2.724 -2.808 0.608 RESID 74 (R): -1.118 -0.265 ----- -2.124 -2.220 -0.541 RESID 75 (K): 0.370 -0.367 ----- -2.371 -6.112 -0.259 RESID 76 (M): -3.135 -0.159 ----- -0.840 -2.051 0.131 RESID 77 (K): -2.273 -0.219 ----- -2.116 -1.919 0.059 RESID 78 (D): -5.174 -0.167 ----- -3.053 ----- -0.460 RESID 79 (T): -1.822 -0.174 ----- -3.220 -1.476 -0.677 RESID 80 (D): -4.822 -0.439 ----- -2.723 -5.708 0.006 RESID 81 (S): 2.268 -0.186 ----- -3.618 -2.860 -0.398 RESID 82 (E): 0.660 -0.203 ----- -2.965 0.348 -0.450 RESID 83 (E): 1.812 -0.277 ----- -2.892 0.301 -0.849 RESID 84 (E): -0.722 -0.486 ----- -1.569 -3.789 0.394 RESID 85 (I): 0.255 -0.205 ----- -1.381 -3.741 -0.155 RESID 86 (R): 2.908 -0.130 ----- -1.960 -3.401 -0.254 RESID 87 (E): 0.974 -0.334 ----- -0.965 -3.596 0.361 RESID 88 (A): 1.214 -0.798 ----- -0.317 -5.101 0.337 RESID 89 (F): -2.799 -1.444 ----- -1.125 -3.066 0.415 RESID 90 (R): -2.053 -0.845 ----- -1.139 -1.731 -0.173 RESID 91 (V): 0.101 -0.614 ----- -1.880 -3.334 -0.299 RESID 92 (F): -7.215 -0.360 ----- -1.090 -2.061 -0.702 RESID 93 (D): -2.237 -0.005 ----- -4.546 -5.747 -0.571 RESID 94 (K): 2.603 -0.299 ----- -3.227 -1.165 -0.851 RESID 95 (D): -3.021 -0.244 ----- -4.758 -5.968 0.069 RESID 96 (G): -0.927 ----- ----- -0.934 ----- -1.119 RESID 97 (N): 0.158 -0.487 ----- -2.805 -3.582 0.185 RESID 98 (G): 5.588 ----- ----- -3.495 ----- 1.787 RESID 99 (Y): -1.763 -0.109 ----- -3.442 -2.044 -0.164 RESID 100 (I): 3.873 0.113 ----- -2.054 -3.644 0.821 RESID 101 (S): -0.482 0.269 ----- -5.446 -0.366 0.392 RESID 102 (A): -3.590 -0.489 ----- -1.732 -3.579 0.526 RESID 103 (A): -1.465 -0.438 ----- -0.720 -2.295 -0.342 RESID 104 (E): 0.104 -0.308 ----- -2.340 -2.317 0.097 RESID 105 (L): 0.977 0.031 ----- -1.760 -1.301 0.529 RESID 106 (R): 1.469 -0.170 ----- -1.589 0.808 0.612 RESID 107 (H): 0.648 -0.437 ----- -2.994 -2.989 0.420 RESID 108 (V): -0.914 -0.328 ----- -1.536 -2.711 -1.150 RESID 109 (M): -1.857 -0.055 ----- -2.953 -1.346 -0.158 RESID 110 (T): 2.797 -0.177 ----- -2.513 -2.351 0.886 RESID 111 (N): 5.116 -0.334 ----- -1.950 -2.858 0.224 RESID 112 (L): 1.446 -0.217 ----- -2.546 -1.475 0.316 RESID 113 (G): 1.315 ----- ----- -2.433 ----- 0.175 RESID 114 (E): 1.461 -0.255 ----- -1.657 -3.503 0.135 RESID 115 (K): -0.684 0.066 ----- -3.617 -0.273 0.061 RESID 116 (L): 2.535 -0.029 ----- -1.991 -1.131 0.265 RESID 117 (T): -0.027 0.034 ----- -2.785 -2.005 1.081 RESID 118 (D): 0.458 -0.175 ----- -2.824 -3.850 0.157 RESID 119 (E): 1.639 -0.017 ----- -2.095 -2.953 -0.225 RESID 120 (E): 0.918 -0.257 ----- -2.154 -4.166 -0.048 RESID 121 (V): 4.409 -0.344 ----- -1.396 -2.509 0.553 RESID 122 (D): -0.472 -0.142 ----- -3.349 -3.286 -0.775 RESID 123 (E): 0.576 -0.220 ----- -2.327 -3.382 0.276 RESID 124 (M): 1.560 -0.480 ----- -0.810 -3.434 -0.041 RESID 125 (I): 3.981 -0.822 ----- -2.977 -4.752 -0.623 RESID 126 (R): -2.163 -0.210 ----- -2.912 -0.786 -0.334 RESID 127 (E): -0.340 -0.276 ----- -1.922 -3.532 0.026 RESID 128 (A): -3.409 0.165 ----- -4.319 0.530 -0.494 RESID 129 (D): -1.082 -0.568 ----- -1.151 -4.240 -0.087 RESID 130 (I): 6.009 -0.352 ----- -2.215 -2.038 -0.475 RESID 131 (D): -2.859 -0.390 ----- -2.338 -3.988 0.323 RESID 132 (G): -0.108 ----- ----- -1.246 ----- -0.142 RESID 133 (D): 0.073 -0.244 ----- -3.515 -3.904 -0.455 RESID 134 (G): 4.679 ----- ----- -2.201 ----- 1.405 RESID 135 (Q): -1.627 -0.772 ----- -3.964 -3.565 0.139 RESID 136 (V): 3.773 0.604 ----- -1.900 -1.234 -0.055 RESID 137 (N): 2.526 0.446 ----- -3.491 -3.250 0.605 RESID 138 (Y): -0.863 -1.034 ----- -1.687 -0.648 -0.032 RESID 139 (E): 1.424 -0.576 ----- -1.789 -2.889 -0.629 RESID 140 (E): 0.672 -0.244 ----- -2.318 -3.517 1.018 RESID 141 (F): 4.477 -0.327 ----- -0.872 -1.126 1.151 RESID 142 (V): 3.530 -0.367 ----- -1.262 -2.192 1.398 RESID 143 (Q): 0.003 -0.288 ----- -2.150 -2.822 -0.119 RESID 144 (M): 2.948 -0.347 ----- -0.768 -4.202 0.103 RESID 145 (M): -4.219 -0.331 ----- -2.818 -2.295 0.123 RESID 146 (T): -5.177 0.042 ----- -5.000 -1.234 -0.173 RESID 147 (A): 4.326 -0.362 ----- -0.302 -3.528 0.088 DATA CS_STAT_INFO N RMS: 3.106 ppm Count: 144 Average Difference: -0.277 +/- 3.104 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 155 Average Difference: 0.216 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.691 ppm Count: 143 Average Difference: 2.343 +/- 1.328 ppm DATA CS_STAT_INFO CB RMS: 3.107 ppm Count: 129 Average Difference: 2.671 +/- 1.595 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 144 Average Difference: -0.078 +/- 0.613 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.378 120.378 120.627 -0.249 RESID 2 (D): HA 4.585 4.585 4.761 -0.176 RESID 2 (D): CA 51.960 51.960 53.696 -1.736 RESID 2 (D): H 8.506 8.506 8.301 0.205 RESID 3 (Q): N 119.707 119.707 120.152 -0.445 RESID 3 (Q): HA 4.212 4.212 4.581 -0.369 RESID 3 (Q): CA 52.735 52.735 55.388 -2.653 RESID 3 (Q): CB 31.074 31.074 30.372 0.702 RESID 3 (Q): H 8.208 8.208 8.426 -0.218 RESID 4 (L): N 123.069 123.069 122.592 0.477 RESID 4 (L): HA 4.140 4.140 4.553 -0.413 RESID 4 (L): CA 51.658 51.658 55.300 -3.642 RESID 4 (L): CB 39.624 39.624 42.918 -3.294 RESID 4 (L): H 8.181 8.181 8.603 -0.422 RESID 5 (T): N 112.909 112.909 111.940 0.969 RESID 5 (T): HA 4.322 4.322 4.621 -0.299 RESID 5 (T): CA 57.687 57.687 61.048 -3.361 RESID 5 (T): CB 68.580 68.580 70.469 -1.889 RESID 5 (T): H 8.607 8.607 7.659 0.948 RESID 6 (E): N 120.224 120.224 125.037 -4.813 RESID 6 (E): HA 3.825 3.825 3.946 -0.121 RESID 6 (E): CA 57.247 57.247 58.727 -1.480 RESID 6 (E): CB 29.136 29.136 29.358 -0.223 RESID 6 (E): H 8.877 8.877 9.029 -0.152 RESID 7 (E): N 119.350 119.350 119.749 -0.399 RESID 7 (E): HA 3.917 3.917 4.137 -0.220 RESID 7 (E): CA 57.198 57.198 58.862 -1.664 RESID 7 (E): CB 26.274 26.274 29.438 -3.164 RESID 7 (E): H 8.524 8.524 8.496 0.028 RESID 8 (Q): N 119.917 119.917 114.784 5.133 RESID 8 (Q): HA 3.903 3.903 4.272 -0.369 RESID 8 (Q): CA 55.976 55.976 57.688 -1.712 RESID 8 (Q): CB 26.400 26.400 29.085 -2.685 RESID 8 (Q): H 7.603 7.603 7.731 -0.128 RESID 9 (I): N 119.503 119.503 116.539 2.964 RESID 9 (I): HA 3.639 3.639 4.187 -0.548 RESID 9 (I): CA 63.796 63.796 61.907 1.889 RESID 9 (I): CB 35.178 35.178 38.762 -3.584 RESID 9 (I): H 8.260 8.260 7.576 0.684 RESID 10 (A): N 121.044 121.044 122.417 -1.373 RESID 10 (A): HA 3.961 3.961 4.246 -0.285 RESID 10 (A): CA 52.702 52.702 54.790 -2.088 RESID 10 (A): CB 15.114 15.114 18.720 -3.606 RESID 10 (A): H 7.840 7.840 7.685 0.155 RESID 11 (E): N 119.113 119.113 118.738 0.375 RESID 11 (E): HA 3.908 3.908 4.196 -0.288 RESID 11 (E): CA 56.563 56.563 57.176 -0.613 RESID 11 (E): CB 26.400 26.400 29.555 -3.155 RESID 11 (E): H 7.635 7.635 8.344 -0.709 RESID 12 (F): N 119.574 119.574 120.274 -0.700 RESID 12 (F): HA 4.786 4.786 4.252 0.534 RESID 12 (F): CA 56.954 56.954 61.732 -4.778 RESID 12 (F): CB 35.064 35.064 39.561 -4.497 RESID 12 (F): H 8.441 8.441 7.622 0.819 RESID 13 (K): N 123.454 123.454 119.310 4.144 RESID 13 (K): HA 3.903 3.903 4.331 -0.428 RESID 13 (K): CA 57.296 57.296 58.321 -1.025 RESID 13 (K): CB 29.592 29.592 32.104 -2.512 RESID 13 (K): H 9.103 9.103 7.660 1.443 RESID 14 (E): N 119.525 119.525 116.729 2.796 RESID 14 (E): HA 3.911 3.911 4.460 -0.549 RESID 14 (E): CA 56.465 56.465 57.850 -1.385 RESID 14 (E): CB 26.502 26.502 29.899 -3.397 RESID 14 (E): H 7.667 7.667 7.897 -0.230 RESID 15 (A): N 121.983 121.983 122.407 -0.424 RESID 15 (A): HA 3.961 3.961 4.237 -0.276 RESID 15 (A): CA 52.751 52.751 54.228 -1.477 RESID 15 (A): CB 15.228 15.228 18.714 -3.486 RESID 15 (A): H 7.816 7.816 7.856 -0.040 RESID 16 (F): N 118.874 118.874 120.087 -1.213 RESID 16 (F): HA 3.095 3.095 4.158 -1.063 RESID 16 (F): CA 59.544 59.544 60.434 -0.890 RESID 16 (F): CB 36.774 36.774 39.219 -2.445 RESID 16 (F): H 8.764 8.764 7.940 0.824 RESID 17 (S): N 111.578 111.578 112.988 -1.410 RESID 17 (S): HA 3.979 3.979 4.271 -0.292 RESID 17 (S): CA 58.567 58.567 59.518 -0.951 RESID 17 (S): CB 60.600 60.600 62.690 -2.090 RESID 17 (S): H 7.825 7.825 8.440 -0.615 RESID 18 (L): N 121.167 121.167 120.667 0.500 RESID 18 (L): HA 3.947 3.947 3.975 -0.028 RESID 18 (L): CA 54.608 54.608 57.127 -2.519 RESID 18 (L): CB 39.638 39.638 42.169 -2.531 RESID 18 (L): H 7.240 7.240 7.308 -0.068 RESID 19 (F): N 114.405 114.405 113.609 0.796 RESID 19 (F): HA 3.911 3.911 4.388 -0.477 RESID 19 (F): CA 57.247 57.247 58.931 -1.685 RESID 19 (F): CB 33.810 33.810 39.829 -6.019 RESID 19 (F): H 7.090 7.090 7.362 -0.272 RESID 20 (D): N 115.823 115.823 120.455 -4.632 RESID 20 (D): HA 4.476 4.476 4.496 -0.020 RESID 20 (D): CA 49.476 49.476 54.965 -5.489 RESID 20 (D): CB 36.782 36.782 39.156 -2.374 RESID 20 (D): H 7.662 7.662 7.745 -0.083 RESID 21 (K): N 124.906 124.906 122.567 2.339 RESID 21 (K): HA 3.786 3.786 4.133 -0.347 RESID 21 (K): CA 56.025 56.025 57.916 -1.891 RESID 21 (K): CB 29.700 29.700 32.297 -2.597 RESID 21 (K): H 7.539 7.539 8.057 -0.518 RESID 22 (D): N 113.550 113.550 118.587 -5.037 RESID 22 (D): HA 4.431 4.431 4.644 -0.213 RESID 22 (D): CA 49.965 49.965 55.330 -5.365 RESID 22 (D): CB 36.774 36.774 41.260 -4.486 RESID 22 (D): H 7.965 7.965 7.813 0.152 RESID 23 (G): N 109.354 109.354 107.203 2.151 RESID 23 (G): CA 44.442 44.442 45.949 -1.507 RESID 23 (G): H 7.606 7.606 8.617 -1.010 RESID 24 (D): N 120.643 120.643 121.038 -0.395 RESID 24 (D): HA 4.355 4.355 4.750 -0.395 RESID 24 (D): CA 51.040 51.040 53.374 -2.334 RESID 24 (D): CB 37.686 37.686 40.883 -3.197 RESID 24 (D): H 8.266 8.266 8.492 -0.226 RESID 25 (G): N 113.205 113.205 106.341 6.864 RESID 25 (G): CA 42.683 42.683 45.260 -2.577 RESID 25 (G): H 10.545 10.545 8.096 2.449 RESID 26 (T): N 112.852 112.852 109.271 3.581 RESID 26 (T): HA 5.170 5.170 5.875 -0.705 RESID 26 (T): CA 56.954 56.954 59.457 -2.503 RESID 26 (T): CB 69.948 69.948 72.097 -2.149 RESID 26 (T): H 8.020 8.020 7.524 0.496 RESID 27 (I): N 127.005 127.005 121.285 5.720 RESID 27 (I): HA 3.827 3.827 4.439 -0.612 RESID 27 (I): CA 57.931 57.931 59.692 -1.761 RESID 27 (I): CB 37.230 37.230 39.471 -2.241 RESID 27 (I): H 9.689 9.689 8.117 1.572 RESID 28 (T): N 116.439 116.439 118.083 -1.644 RESID 28 (T): HA 4.642 4.642 4.405 0.237 RESID 28 (T): CA 56.612 56.612 62.564 -5.952 RESID 28 (T): CB 69.606 69.606 69.433 0.173 RESID 28 (T): H 8.275 8.275 8.785 -0.510 RESID 29 (T): N 113.287 113.287 119.302 -6.015 RESID 29 (T): HA 3.635 3.635 4.205 -0.570 RESID 29 (T): CA 63.845 63.845 62.849 0.996 RESID 29 (T): CB 65.616 65.616 68.912 -3.296 RESID 29 (T): H 9.054 9.054 8.607 0.447 RESID 30 (K): N 121.230 121.230 120.426 0.804 RESID 30 (K): HA 3.903 3.903 4.277 -0.374 RESID 30 (K): CA 56.465 56.465 58.164 -1.699 RESID 30 (K): CB 29.700 29.700 32.580 -2.880 RESID 30 (K): H 7.578 7.578 7.852 -0.274 RESID 31 (E): N 122.002 122.002 118.423 3.579 RESID 31 (E): HA 3.863 3.863 4.207 -0.344 RESID 31 (E): CA 57.149 57.149 57.337 -0.188 RESID 31 (E): CB 26.058 26.058 28.586 -2.528 RESID 31 (E): H 7.712 7.712 8.585 -0.873 RESID 32 (L): N 119.130 119.130 117.422 1.708 RESID 32 (L): HA 3.925 3.925 4.068 -0.143 RESID 32 (L): CA 55.529 55.529 56.505 -0.976 RESID 32 (L): CB 39.981 39.981 40.065 -0.084 RESID 32 (L): H 8.509 8.509 7.538 0.971 RESID 33 (G): N 103.747 103.747 103.808 -0.061 RESID 33 (G): CA 45.664 45.664 45.702 -0.038 RESID 33 (G): H 8.388 8.388 8.233 0.155 RESID 34 (T): N 117.487 117.487 117.022 0.465 RESID 34 (T): HA 3.795 3.795 4.334 -0.539 RESID 34 (T): CA 64.285 64.285 66.007 -1.722 RESID 34 (T): CB 66.186 66.186 69.069 -2.883 RESID 34 (T): H 7.935 7.935 7.625 0.310 RESID 35 (V): N 120.287 120.287 119.111 1.176 RESID 35 (V): H 7.089 7.089 7.119 -0.030 RESID 36 (M): N 117.816 117.816 117.765 0.051 RESID 36 (M): HA 3.911 3.911 4.231 -0.320 RESID 36 (M): CA 57.101 57.101 58.436 -1.335 RESID 36 (M): CB 29.929 29.929 32.476 -2.547 RESID 36 (M): H 8.318 8.318 8.067 0.251 RESID 37 (R): N 117.706 117.706 118.498 -0.792 RESID 37 (R): HA 4.698 4.698 4.193 0.505 RESID 37 (R): CA 56.172 56.172 58.150 -1.978 RESID 37 (R): CB 27.084 27.084 29.813 -2.729 RESID 37 (R): H 8.233 8.233 7.820 0.413 RESID 38 (S): N 118.974 118.974 114.364 4.610 RESID 38 (S): HA 4.187 4.187 4.456 -0.269 RESID 38 (S): CA 59.251 59.251 60.196 -0.945 RESID 38 (S): CB 67.782 67.782 64.227 3.555 RESID 38 (S): H 7.874 7.874 7.600 0.274 RESID 39 (L): N 118.835 118.835 121.767 -2.932 RESID 39 (L): HA 4.139 4.139 4.427 -0.288 RESID 39 (L): CA 51.333 51.333 55.314 -3.981 RESID 39 (L): CB 39.638 39.638 42.072 -2.434 RESID 39 (L): H 7.248 7.248 7.853 -0.605 RESID 40 (G): N 104.990 104.990 106.346 -1.356 RESID 40 (G): CA 42.878 42.878 45.487 -2.609 RESID 40 (G): H 7.471 7.471 7.861 -0.390 RESID 41 (Q): N 118.032 118.032 118.532 -0.500 RESID 41 (Q): HA 4.370 4.370 4.555 -0.185 RESID 41 (Q): CA 51.187 51.187 54.425 -3.238 RESID 41 (Q): CB 30.618 30.618 31.743 -1.125 RESID 41 (Q): H 7.860 7.860 8.083 -0.223 RESID 42 (N): N 115.671 115.671 117.331 -1.660 RESID 42 (N): HA 5.094 5.094 5.149 -0.055 RESID 42 (N): CA 48.694 48.694 50.733 -2.039 RESID 42 (N): CB 36.554 36.554 40.025 -3.471 RESID 42 (N): H 8.561 8.561 8.399 0.162 RESID 43 (P): HA 4.711 4.711 4.716 -0.005 RESID 44 (T): N 113.509 113.509 119.665 -6.156 RESID 44 (T): HA 4.321 4.321 4.439 -0.118 RESID 44 (T): CA 57.638 57.638 60.615 -2.977 RESID 44 (T): CB 68.466 68.466 68.029 0.437 RESID 44 (T): H 8.882 8.882 8.562 0.320 RESID 45 (E): N 120.506 120.506 127.885 -7.379 RESID 45 (E): HA 3.880 3.880 3.845 0.035 RESID 45 (E): CA 57.101 57.101 60.238 -3.137 RESID 45 (E): CB 26.274 26.274 29.650 -3.376 RESID 45 (E): H 8.662 8.662 8.179 0.483 RESID 46 (A): N 120.586 120.586 119.519 1.067 RESID 46 (A): HA 3.925 3.925 4.206 -0.281 RESID 46 (A): CA 52.311 52.311 54.378 -2.067 RESID 46 (A): CB 15.080 15.080 18.366 -3.286 RESID 46 (A): H 8.139 8.139 8.425 -0.286 RESID 47 (E): N 118.171 118.171 118.545 -0.374 RESID 47 (E): HA 3.876 3.876 4.064 -0.188 RESID 47 (E): CA 56.270 56.270 58.769 -2.499 RESID 47 (E): CB 26.286 26.286 30.003 -3.717 RESID 47 (E): H 7.597 7.597 7.415 0.182 RESID 48 (L): N 120.228 120.228 115.773 4.455 RESID 48 (L): HA 3.927 3.927 4.087 -0.160 RESID 48 (L): CA 55.048 55.048 57.693 -2.644 RESID 48 (L): CB 39.981 39.981 40.308 -0.327 RESID 48 (L): H 7.848 7.848 7.469 0.379 RESID 49 (Q): N 117.910 117.910 117.570 0.340 RESID 49 (Q): HA 3.901 3.901 4.077 -0.176 RESID 49 (Q): CA 55.732 55.732 58.809 -3.077 RESID 49 (Q): CB 27.882 27.882 28.521 -0.639 RESID 49 (Q): H 8.037 8.037 7.806 0.231 RESID 50 (D): N 119.284 119.284 117.888 1.396 RESID 50 (D): HA 4.157 4.157 4.439 -0.282 RESID 50 (D): CA 54.706 54.706 56.661 -1.955 RESID 50 (D): CB 37.572 37.572 40.942 -3.370 RESID 50 (D): H 8.010 8.010 7.815 0.195 RESID 51 (M): N 119.245 119.245 117.219 2.026 RESID 51 (M): HA 3.923 3.923 4.514 -0.591 RESID 51 (M): CA 56.563 56.563 56.490 0.073 RESID 51 (M): CB 29.478 29.478 33.927 -4.449 RESID 51 (M): H 7.614 7.614 7.272 0.342 RESID 52 (I): N 117.584 117.584 120.956 -3.372 RESID 52 (I): HA 3.328 3.328 3.643 -0.315 RESID 52 (I): CA 61.890 61.890 65.325 -3.435 RESID 52 (I): CB 34.494 34.494 37.677 -3.183 RESID 52 (I): H 7.514 7.514 8.885 -1.371 RESID 53 (N): N 117.126 117.126 116.575 0.551 RESID 53 (N): HA 4.222 4.222 4.629 -0.407 RESID 53 (N): CA 53.093 53.093 55.681 -2.588 RESID 53 (N): CB 35.292 35.292 38.493 -3.201 RESID 53 (N): H 8.418 8.418 7.724 0.694 RESID 54 (E): N 116.380 116.380 117.391 -1.011 RESID 54 (E): HA 3.903 3.903 4.216 -0.313 RESID 54 (E): CA 56.123 56.123 58.318 -2.195 RESID 54 (E): CB 26.400 26.400 30.387 -3.987 RESID 54 (E): H 7.466 7.466 8.199 -0.733 RESID 55 (V): N 108.622 108.622 111.131 -2.509 RESID 55 (V): HA 4.314 4.314 4.222 0.092 RESID 55 (V): CA 58.176 58.176 61.785 -3.609 RESID 55 (V): CB 30.162 30.162 31.811 -1.649 RESID 55 (V): H 7.044 7.044 7.772 -0.728 RESID 56 (D): N 121.430 121.430 120.077 1.353 RESID 56 (D): HA 4.390 4.390 4.656 -0.266 RESID 56 (D): CA 50.991 50.991 51.711 -0.720 RESID 56 (D): CB 36.896 36.896 38.308 -1.412 RESID 56 (D): H 7.561 7.561 7.882 -0.321 RESID 57 (A): N 131.840 131.840 123.868 7.972 RESID 57 (A): HA 4.053 4.053 4.094 -0.041 RESID 57 (A): CA 51.480 51.480 54.753 -3.273 RESID 57 (A): CB 16.793 16.793 19.003 -2.210 RESID 57 (A): H 8.357 8.357 7.589 0.768 RESID 58 (D): N 113.565 113.565 116.540 -2.975 RESID 58 (D): HA 4.490 4.490 4.707 -0.217 RESID 58 (D): CA 49.916 49.916 52.803 -2.887 RESID 58 (D): CB 36.774 36.774 41.131 -4.357 RESID 58 (D): H 7.985 7.985 8.210 -0.225 RESID 59 (G): N 108.187 108.187 108.702 -0.515 RESID 59 (G): CA 44.491 44.491 46.340 -1.849 RESID 59 (G): H 7.424 7.424 7.890 -0.466 RESID 60 (N): N 118.065 118.065 120.619 -2.554 RESID 60 (N): HA 4.446 4.446 4.737 -0.291 RESID 60 (N): CA 49.769 49.769 53.264 -3.494 RESID 60 (N): CB 36.554 36.554 39.080 -2.526 RESID 60 (N): H 7.919 7.919 8.452 -0.533 RESID 61 (G): N 113.247 113.247 107.067 6.180 RESID 61 (G): CA 42.878 42.878 46.256 -3.378 RESID 61 (G): H 10.485 10.485 8.554 1.931 RESID 62 (T): N 108.699 108.699 111.111 -2.412 RESID 62 (T): HA 4.580 4.580 4.425 0.155 RESID 62 (T): CA 56.661 56.661 60.446 -3.785 RESID 62 (T): H 7.511 7.511 7.322 0.189 RESID 63 (I): N 122.834 122.834 120.547 2.287 RESID 63 (I): HA 5.054 5.054 4.399 0.655 RESID 63 (I): CA 57.101 57.101 59.513 -2.412 RESID 63 (I): CB 37.344 37.344 41.308 -3.964 RESID 63 (I): H 8.741 8.741 8.189 0.552 RESID 64 (D): N 127.818 127.818 127.091 0.727 RESID 64 (D): HA 5.238 5.238 5.188 0.050 RESID 64 (D): CA 49.378 49.378 52.943 -3.565 RESID 64 (D): CB 36.782 36.782 42.821 -6.039 RESID 64 (D): H 8.702 8.702 8.497 0.205 RESID 65 (F): N 118.653 118.653 121.382 -2.729 RESID 65 (F): HA 3.861 3.861 4.470 -0.609 RESID 65 (F): CA 60.717 60.717 63.592 -2.875 RESID 65 (F): CB 33.126 33.126 37.008 -3.882 RESID 65 (F): H 8.847 8.847 8.977 -0.130 RESID 67 (E): N 117.631 117.631 116.182 1.449 RESID 67 (E): HA 3.903 3.903 4.324 -0.421 RESID 67 (E): CA 56.337 56.337 56.497 -0.160 RESID 67 (E): CB 26.045 26.045 28.144 -2.099 RESID 67 (E): H 7.940 7.940 8.817 -0.877 RESID 68 (F): N 123.289 123.289 121.424 1.865 RESID 68 (F): HA 3.840 3.840 4.283 -0.443 RESID 68 (F): CA 58.727 58.727 61.442 -2.715 RESID 68 (F): CB 37.572 37.572 39.491 -1.919 RESID 68 (F): H 8.757 8.757 7.633 1.124 RESID 69 (L): N 118.867 118.867 117.545 1.322 RESID 69 (L): HA 3.245 3.245 4.204 -0.959 RESID 69 (L): CA 55.158 55.158 57.560 -2.402 RESID 69 (L): CB 38.256 38.256 41.732 -3.476 RESID 69 (L): H 8.403 8.403 7.916 0.487 RESID 70 (T): N 116.302 116.302 112.029 4.273 RESID 70 (T): HA 3.624 3.624 3.981 -0.357 RESID 70 (T): CA 63.843 63.843 65.665 -1.822 RESID 70 (T): CB 65.502 65.502 68.415 -2.913 RESID 70 (T): H 7.540 7.540 8.171 -0.631 RESID 71 (M): N 121.710 121.710 120.673 1.037 RESID 71 (M): HA 3.903 3.903 4.082 -0.179 RESID 71 (M): CA 56.303 56.303 59.248 -2.945 RESID 71 (M): CB 29.706 29.706 32.271 -2.565 RESID 71 (M): H 7.723 7.723 7.389 0.334 RESID 72 (M): N 116.535 116.535 117.998 -1.463 RESID 72 (M): HA 3.773 3.773 4.317 -0.544 RESID 72 (M): CA 53.307 53.307 56.291 -2.984 RESID 72 (M): CB 28.787 28.787 32.159 -3.372 RESID 72 (M): H 7.982 7.982 7.832 0.150 RESID 73 (A): N 121.584 121.584 122.982 -1.398 RESID 73 (A): HA 3.880 3.880 4.026 -0.146 RESID 73 (A): CA 52.095 52.095 54.910 -2.815 RESID 73 (A): CB 15.342 15.342 18.241 -2.899 RESID 73 (A): H 8.074 8.074 7.607 0.467 RESID 74 (R): N 115.784 115.784 117.301 -1.517 RESID 74 (R): HA 3.903 3.903 4.106 -0.203 RESID 74 (R): CA 55.731 55.731 58.519 -2.788 RESID 74 (R): CB 27.987 27.987 30.277 -2.290 RESID 74 (R): H 7.358 7.358 7.668 -0.310 RESID 75 (K): N 117.245 117.245 117.736 -0.491 RESID 75 (K): HA 3.949 3.949 4.253 -0.304 RESID 75 (K): CA 53.947 53.947 57.952 -4.005 RESID 75 (K): CB 26.400 26.400 32.662 -6.262 RESID 75 (K): H 7.640 7.640 7.886 -0.246 RESID 76 (M): N 117.971 117.971 120.198 -2.227 RESID 76 (M): HA 4.242 4.242 4.447 -0.205 RESID 76 (M): CA 53.947 53.947 55.022 -1.075 RESID 76 (M): CB 29.478 29.478 31.390 -1.912 RESID 76 (M): H 7.794 7.794 7.929 -0.135 RESID 77 (K): N 119.902 119.902 122.659 -2.757 RESID 77 (K): HA 4.152 4.152 4.393 -0.241 RESID 77 (K): CA 54.283 54.283 55.768 -1.485 RESID 77 (K): CB 29.478 29.478 30.237 -0.759 RESID 77 (K): H 7.622 7.622 7.580 0.042 RESID 78 (D): N 119.146 119.146 119.569 -0.423 RESID 78 (D): HA 4.243 4.243 4.376 -0.133 RESID 78 (D): CA 52.061 52.061 55.015 -2.954 RESID 78 (D): H 7.991 7.991 8.053 -0.062 RESID 79 (T): N 112.750 112.750 110.660 2.090 RESID 79 (T): HA 4.170 4.170 4.377 -0.207 RESID 79 (T): CA 59.030 59.030 61.479 -2.449 RESID 79 (T): CB 67.668 67.668 70.151 -2.483 RESID 79 (T): H 7.587 7.587 7.823 -0.236 RESID 80 (D): N 122.888 122.888 121.250 1.638 RESID 80 (D): HA 4.371 4.371 4.713 -0.342 RESID 80 (D): CA 50.850 50.850 54.707 -3.857 RESID 80 (D): CB 37.353 37.353 41.731 -4.378 RESID 80 (D): H 8.354 8.354 8.660 -0.306 RESID 81 (S): N 117.571 117.571 114.968 2.603 RESID 81 (S): HA 4.115 4.115 4.265 -0.150 RESID 81 (S): CA 57.717 57.717 60.953 -3.236 RESID 81 (S): CB 60.884 60.884 63.484 -2.600 RESID 81 (S): H 8.232 8.232 8.459 -0.227 RESID 82 (E): N 121.860 121.860 121.499 0.361 RESID 82 (E): HA 3.883 3.883 4.080 -0.197 RESID 82 (E): CA 56.707 56.707 59.915 -3.208 RESID 82 (E): CB 29.592 29.592 29.039 0.553 RESID 82 (E): H 8.364 8.364 8.783 -0.419 RESID 83 (E): N 119.398 119.398 117.243 2.155 RESID 83 (E): HA 3.883 3.883 4.118 -0.235 RESID 83 (E): CA 56.606 56.606 59.243 -2.637 RESID 83 (E): CB 29.364 29.364 29.315 0.049 RESID 83 (E): H 8.032 8.032 8.898 -0.866 RESID 84 (E): N 118.279 118.279 119.034 -0.755 RESID 84 (E): HA 3.871 3.871 4.430 -0.559 RESID 84 (E): CA 56.606 56.606 58.191 -1.585 RESID 84 (E): CB 25.817 25.817 29.670 -3.853 RESID 84 (E): H 8.153 8.153 7.674 0.479 RESID 85 (I): N 120.970 120.970 120.778 0.192 RESID 85 (I): HA 3.612 3.612 3.917 -0.305 RESID 85 (I): CA 63.439 63.439 64.276 -0.837 RESID 85 (I): CB 34.608 34.608 38.521 -3.913 RESID 85 (I): H 7.927 7.927 8.113 -0.186 RESID 86 (R): N 121.766 121.766 118.886 2.880 RESID 86 (R): HA 4.008 4.008 4.157 -0.149 RESID 86 (R): CA 57.515 57.515 59.264 -1.749 RESID 86 (R): CB 26.856 26.856 30.101 -3.245 RESID 86 (R): H 8.233 8.233 8.473 -0.240 RESID 87 (E): N 118.369 118.369 118.911 -0.542 RESID 87 (E): HA 3.902 3.902 4.251 -0.349 RESID 87 (E): CA 56.606 56.606 58.124 -1.518 RESID 87 (E): CB 25.817 25.817 29.374 -3.557 RESID 87 (E): H 8.156 8.156 7.817 0.339 RESID 88 (A): N 120.337 120.337 120.114 0.223 RESID 88 (A): HA 3.949 3.949 4.684 -0.735 RESID 88 (A): CA 52.263 52.263 52.523 -0.260 RESID 88 (A): CB 15.080 15.080 19.944 -4.864 RESID 88 (A): H 7.877 7.877 7.695 0.182 RESID 89 (F): N 118.191 118.191 122.331 -4.140 RESID 89 (F): HA 3.115 3.115 4.130 -1.015 RESID 89 (F): CA 59.703 59.703 61.746 -2.043 RESID 89 (F): CB 36.774 36.774 39.996 -3.222 RESID 89 (F): H 8.459 8.459 7.755 0.704 RESID 90 (R): N 115.953 115.953 118.971 -3.018 RESID 90 (R): HA 3.905 3.905 4.375 -0.470 RESID 90 (R): CA 56.168 56.168 58.980 -2.812 RESID 90 (R): CB 27.654 27.654 29.937 -2.283 RESID 90 (R): H 7.764 7.764 7.901 -0.137 RESID 91 (V): N 118.202 118.202 117.654 0.548 RESID 91 (V): HA 3.285 3.285 3.947 -0.662 RESID 91 (V): CA 63.357 63.357 64.893 -1.536 RESID 91 (V): CB 28.444 28.444 31.547 -3.103 RESID 91 (V): H 7.229 7.229 7.643 -0.414 RESID 92 (F): N 112.447 112.447 119.095 -6.648 RESID 92 (F): HA 3.945 3.945 4.371 -0.426 RESID 92 (F): CA 58.029 58.029 59.009 -0.980 RESID 92 (F): CB 38.838 38.838 40.710 -1.872 RESID 92 (F): H 6.699 6.699 7.171 -0.472 RESID 93 (D): N 116.461 116.461 118.783 -2.322 RESID 93 (D): HA 4.476 4.476 4.351 0.125 RESID 93 (D): CA 49.525 49.525 54.077 -4.551 RESID 93 (D): CB 35.183 35.183 40.477 -5.294 RESID 93 (D): H 7.881 7.881 8.201 -0.320 RESID 94 (K): N 125.494 125.494 123.785 1.709 RESID 94 (K): HA 3.668 3.668 4.002 -0.334 RESID 94 (K): CA 55.976 55.976 58.659 -2.683 RESID 94 (K): CB 31.414 31.414 32.258 -0.844 RESID 94 (K): H 7.596 7.596 8.389 -0.793 RESID 95 (D): N 114.015 114.015 116.649 -2.634 RESID 95 (D): HA 4.415 4.415 4.695 -0.280 RESID 95 (D): CA 50.307 50.307 54.808 -4.501 RESID 95 (D): CB 36.774 36.774 42.414 -5.640 RESID 95 (D): H 8.097 8.097 8.049 0.048 RESID 96 (G): N 109.147 109.147 108.601 0.546 RESID 96 (G): CA 44.344 44.344 45.200 -0.856 RESID 96 (G): H 7.677 7.677 8.543 -0.866 RESID 97 (N): N 119.575 119.575 118.409 1.166 RESID 97 (N): HA 4.500 4.500 4.933 -0.433 RESID 97 (N): CA 49.916 49.916 52.569 -2.653 RESID 97 (N): CB 35.183 35.183 38.954 -3.771 RESID 97 (N): H 8.252 8.252 8.107 0.145 RESID 98 (G): N 112.465 112.465 106.702 5.763 RESID 98 (G): CA 42.292 42.292 45.723 -3.431 RESID 98 (G): H 10.462 10.462 8.369 2.093 RESID 99 (Y): N 116.256 116.256 119.238 -2.982 RESID 99 (Y): HA 4.882 4.882 4.920 -0.038 RESID 99 (Y): CA 53.582 53.582 56.973 -3.391 RESID 99 (Y): CB 39.981 39.981 41.572 -1.591 RESID 99 (Y): H 7.557 7.557 7.697 -0.140 RESID 100 (I): N 126.957 126.957 121.634 5.323 RESID 100 (I): HA 4.457 4.457 4.269 0.188 RESID 100 (I): CA 58.616 58.616 60.210 -1.594 RESID 100 (I): CB 36.432 36.432 40.162 -3.730 RESID 100 (I): H 9.972 9.972 8.860 1.112 RESID 101 (S): N 123.739 123.739 122.026 1.713 RESID 101 (S): HA 4.711 4.711 4.403 0.308 RESID 101 (S): CA 52.897 52.897 58.483 -5.586 RESID 101 (S): CB 64.134 64.134 64.263 -0.129 RESID 101 (S): H 8.844 8.844 8.528 0.316 RESID 102 (A): N 123.028 123.028 126.873 -3.845 RESID 102 (A): HA 3.711 3.711 4.189 -0.478 RESID 102 (A): CA 53.093 53.093 54.776 -1.683 RESID 102 (A): CB 15.114 15.114 18.868 -3.754 RESID 102 (A): H 9.178 9.178 8.639 0.539 RESID 103 (A): N 118.443 118.443 119.076 -0.633 RESID 103 (A): HA 3.861 3.861 4.285 -0.423 RESID 103 (A): CA 52.409 52.409 52.641 -0.232 RESID 103 (A): CB 15.456 15.456 17.558 -2.102 RESID 103 (A): H 8.132 8.132 8.308 -0.176 RESID 104 (E): N 120.139 120.139 121.046 -0.907 RESID 104 (E): HA 3.839 3.839 4.078 -0.239 RESID 104 (E): CA 56.563 56.563 59.232 -2.669 RESID 104 (E): CB 26.400 26.400 29.430 -3.030 RESID 104 (E): H 7.786 7.786 7.573 0.213 RESID 105 (L): N 121.545 121.545 119.423 2.122 RESID 105 (L): HA 3.902 3.902 3.886 0.016 RESID 105 (L): CA 55.732 55.732 57.551 -1.819 RESID 105 (L): CB 40.209 40.209 41.532 -1.323 RESID 105 (L): H 8.240 8.240 7.972 0.268 RESID 106 (R): N 118.625 118.625 116.207 2.418 RESID 106 (R): HA 3.839 3.839 3.996 -0.157 RESID 106 (R): CA 57.345 57.345 59.034 -1.689 RESID 106 (R): CB 30.390 30.390 29.546 0.844 RESID 106 (R): H 8.761 8.761 8.215 0.546 RESID 107 (H): N 119.052 119.052 117.489 1.563 RESID 107 (H): HA 3.902 3.902 4.399 -0.497 RESID 107 (H): CA 56.807 56.807 59.422 -2.615 RESID 107 (H): CB 27.198 27.198 30.926 -3.728 RESID 107 (H): H 7.946 7.946 7.541 0.405 RESID 108 (V): N 119.160 119.160 119.788 -0.628 RESID 108 (V): HA 3.442 3.442 3.699 -0.257 RESID 108 (V): CA 64.285 64.285 65.855 -1.570 RESID 108 (V): CB 28.908 28.908 31.938 -3.030 RESID 108 (V): H 7.736 7.736 8.845 -1.109 RESID 109 (M): N 115.333 115.333 118.691 -3.358 RESID 109 (M): HA 4.139 4.139 4.027 0.112 RESID 109 (M): CA 54.686 54.686 58.938 -4.252 RESID 109 (M): CB 29.706 29.706 32.221 -2.515 RESID 109 (M): H 8.074 8.074 7.994 0.080 RESID 110 (T): N 116.714 116.714 114.044 2.670 RESID 110 (T): HA 3.935 3.935 4.096 -0.161 RESID 110 (T): CA 63.845 63.845 66.044 -2.199 RESID 110 (T): CB 66.072 66.072 68.584 -2.512 RESID 110 (T): H 8.515 8.515 7.771 0.744 RESID 111 (N): N 123.784 123.784 119.808 3.976 RESID 111 (N): HA 4.242 4.242 4.582 -0.340 RESID 111 (N): CA 53.093 53.093 55.056 -1.963 RESID 111 (N): CB 35.292 35.292 38.087 -2.795 RESID 111 (N): H 7.890 7.890 7.624 0.266 RESID 112 (L): N 118.227 118.227 117.188 1.039 RESID 112 (L): HA 4.115 4.115 4.308 -0.193 RESID 112 (L): CA 52.653 52.653 55.744 -3.091 RESID 112 (L): CB 39.738 39.738 42.148 -2.410 RESID 112 (L): H 7.621 7.621 7.545 0.076 RESID 113 (G): N 106.787 106.787 104.981 1.806 RESID 113 (G): CA 42.536 42.536 44.880 -2.344 RESID 113 (G): H 7.701 7.701 7.483 0.218 RESID 114 (E): N 120.288 120.288 118.807 1.481 RESID 114 (E): HA 4.242 4.242 4.511 -0.269 RESID 114 (E): CA 52.067 52.067 53.776 -1.709 RESID 114 (E): CB 26.616 26.616 29.918 -3.302 RESID 114 (E): H 7.864 7.864 7.824 0.040 RESID 115 (K): N 124.987 124.987 125.256 -0.269 RESID 115 (K): HA 4.223 4.223 4.182 0.041 RESID 115 (K): CA 52.848 52.848 56.657 -3.809 RESID 115 (K): CB 30.957 30.957 31.454 -0.497 RESID 115 (K): H 8.491 8.491 8.470 0.021 RESID 116 (L): N 124.912 124.912 122.219 2.693 RESID 116 (L): HA 4.712 4.712 4.708 0.004 RESID 116 (L): CA 51.089 51.089 52.595 -1.506 RESID 116 (L): CB 42.588 42.588 44.534 -1.946 RESID 116 (L): H 7.978 7.978 7.755 0.223 RESID 117 (T): N 114.220 114.220 113.183 1.037 RESID 117 (T): HA 4.302 4.302 4.436 -0.134 RESID 117 (T): CA 57.834 57.834 61.002 -3.168 RESID 117 (T): CB 68.580 68.580 70.287 -1.707 RESID 117 (T): H 9.093 9.093 7.961 1.132 RESID 118 (D): N 120.925 120.925 120.958 -0.033 RESID 118 (D): HA 4.058 4.058 4.222 -0.164 RESID 118 (D): CA 55.243 55.243 58.030 -2.787 RESID 118 (D): CB 37.002 37.002 40.852 -3.850 RESID 118 (D): H 8.764 8.764 8.708 0.056 RESID 119 (E): N 119.395 119.395 117.461 1.934 RESID 119 (E): HA 3.927 3.927 3.957 -0.030 RESID 119 (E): CA 57.149 57.149 59.332 -2.183 RESID 119 (E): CB 25.931 25.931 28.850 -2.919 RESID 119 (E): H 8.509 8.509 8.838 -0.329 RESID 120 (E): N 119.909 119.909 118.916 0.993 RESID 120 (E): HA 3.896 3.896 4.178 -0.282 RESID 120 (E): CA 56.319 56.319 58.558 -2.239 RESID 120 (E): CB 25.830 25.830 29.721 -3.892 RESID 120 (E): H 7.585 7.585 7.761 -0.176 RESID 121 (V): N 122.092 122.092 117.071 5.021 RESID 121 (V): HA 3.442 3.442 3.984 -0.542 RESID 121 (V): CA 64.090 64.090 64.526 -0.436 RESID 121 (V): CB 28.680 28.680 31.337 -2.657 RESID 121 (V): H 7.849 7.849 7.231 0.618 RESID 122 (D): N 120.167 120.167 120.780 -0.613 RESID 122 (D): HA 4.157 4.157 4.316 -0.159 RESID 122 (D): CA 54.901 54.901 57.991 -3.090 RESID 122 (D): CB 37.572 37.572 40.695 -3.123 RESID 122 (D): H 7.912 7.912 8.847 -0.935 RESID 123 (E): N 119.087 119.087 118.294 0.793 RESID 123 (E): HA 3.896 3.896 4.186 -0.290 RESID 123 (E): CA 56.612 56.612 58.947 -2.335 RESID 123 (E): CB 26.172 26.172 29.472 -3.300 RESID 123 (E): H 7.839 7.839 7.803 0.036 RESID 124 (M): N 118.897 118.897 117.031 1.866 RESID 124 (M): HA 3.867 3.867 4.289 -0.422 RESID 124 (M): CA 56.905 56.905 58.840 -1.935 RESID 124 (M): CB 29.250 29.250 33.390 -4.140 RESID 124 (M): H 7.433 7.433 7.391 0.042 RESID 125 (I): N 118.001 118.001 112.818 5.183 RESID 125 (I): HA 3.380 3.380 4.342 -0.962 RESID 125 (I): CA 60.131 60.131 62.078 -1.947 RESID 125 (I): CB 33.240 33.240 38.886 -5.646 RESID 125 (I): H 7.658 7.658 8.017 -0.359 RESID 126 (R): N 117.720 117.720 119.695 -1.975 RESID 126 (R): HA 3.883 3.883 4.139 -0.256 RESID 126 (R): CA 56.673 56.673 59.380 -2.707 RESID 126 (R): CB 29.478 29.478 30.407 -0.929 RESID 126 (R): H 7.974 7.974 8.276 -0.302 RESID 127 (E): N 117.050 117.050 117.751 -0.701 RESID 127 (E): HA 3.967 3.967 4.218 -0.251 RESID 127 (E): CA 56.319 56.319 58.300 -1.981 RESID 127 (E): CB 26.286 26.286 29.672 -3.386 RESID 127 (E): H 7.635 7.635 7.591 0.044 RESID 128 (A): N 116.966 116.966 120.473 -3.507 RESID 128 (A): HA 4.500 4.500 4.436 0.064 RESID 128 (A): CA 48.205 48.205 52.171 -3.966 RESID 128 (A): CB 20.105 20.105 19.784 0.321 RESID 128 (A): H 7.155 7.155 7.896 -0.741 RESID 129 (D): N 118.033 118.033 119.276 -1.243 RESID 129 (D): HA 4.351 4.351 4.895 -0.544 RESID 129 (D): CA 51.822 51.822 53.297 -1.475 RESID 129 (D): CB 37.686 37.686 41.734 -4.048 RESID 129 (D): H 7.806 7.806 7.573 0.233 RESID 130 (I): N 127.927 127.927 121.644 6.283 RESID 130 (I): HA 3.797 3.797 4.167 -0.370 RESID 130 (I): CA 60.522 60.522 63.033 -2.511 RESID 130 (I): CB 36.090 36.090 38.319 -2.229 RESID 130 (I): H 8.115 8.115 8.299 -0.184 RESID 131 (D): N 116.634 116.634 119.640 -3.006 RESID 131 (D): HA 4.343 4.343 4.695 -0.352 RESID 131 (D): CA 51.187 51.187 53.917 -2.730 RESID 131 (D): CB 37.468 37.468 41.468 -4.000 RESID 131 (D): H 8.202 8.202 8.018 0.184 RESID 132 (G): N 108.586 108.586 109.319 -0.733 RESID 132 (G): CA 44.638 44.638 45.971 -1.333 RESID 132 (G): H 7.535 7.535 7.485 0.050 RESID 133 (D): N 120.377 120.377 120.233 0.144 RESID 133 (D): HA 4.351 4.351 4.583 -0.232 RESID 133 (D): CA 50.942 50.942 54.498 -3.556 RESID 133 (D): CB 37.458 37.458 41.315 -3.857 RESID 133 (D): H 8.215 8.215 8.810 -0.596 RESID 134 (G): N 112.226 112.226 107.622 4.604 RESID 134 (G): CA 43.122 43.122 45.361 -2.239 RESID 134 (G): H 9.971 9.971 8.600 1.371 RESID 135 (Q): N 115.229 115.229 116.937 -1.708 RESID 135 (Q): HA 4.131 4.131 4.870 -0.739 RESID 135 (Q): CA 50.454 50.454 54.601 -4.147 RESID 135 (Q): CB 30.614 30.614 34.085 -3.471 RESID 135 (Q): H 7.835 7.835 7.555 0.280 RESID 136 (V): N 125.238 125.238 120.861 4.377 RESID 136 (V): HA 5.096 5.096 4.425 0.671 RESID 136 (V): CA 58.713 58.713 60.727 -2.014 RESID 136 (V): CB 31.416 31.416 32.872 -1.456 RESID 136 (V): H 8.958 8.958 8.939 0.019 RESID 137 (N): N 129.058 129.058 125.733 3.325 RESID 137 (N): HA 5.226 5.226 4.995 0.231 RESID 137 (N): CA 48.352 48.352 52.610 -4.258 RESID 137 (N): CB 35.640 35.640 39.882 -4.242 RESID 137 (N): H 9.435 9.435 8.736 0.699 RESID 138 (Y): N 118.627 118.627 121.133 -2.506 RESID 138 (Y): HA 3.192 3.192 4.333 -1.141 RESID 138 (Y): CA 59.669 59.669 62.398 -2.729 RESID 138 (Y): CB 37.572 37.572 39.087 -1.515 RESID 138 (Y): H 8.146 8.146 8.212 -0.066 RESID 139 (E): N 118.701 118.701 119.129 -0.428 RESID 139 (E): HA 3.511 3.511 3.977 -0.466 RESID 139 (E): CA 57.540 57.540 59.876 -2.336 RESID 139 (E): CB 26.274 26.274 29.116 -2.842 RESID 139 (E): H 7.974 7.974 8.812 -0.838 RESID 140 (E): N 119.774 119.774 118.336 1.438 RESID 140 (E): HA 3.911 3.911 4.206 -0.295 RESID 140 (E): CA 56.025 56.025 58.779 -2.754 RESID 140 (E): CB 26.274 26.274 29.461 -3.187 RESID 140 (E): H 8.676 8.676 8.442 0.234 RESID 141 (F): N 124.074 124.074 119.887 4.187 RESID 141 (F): HA 3.647 3.647 3.991 -0.344 RESID 141 (F): CA 59.447 59.447 60.444 -0.997 RESID 141 (F): CB 37.686 37.686 38.948 -1.262 RESID 141 (F): H 8.507 8.507 7.537 0.970 RESID 142 (V): N 119.203 119.203 116.038 3.165 RESID 142 (V): HA 2.958 2.958 3.407 -0.449 RESID 142 (V): CA 64.432 64.432 65.478 -1.046 RESID 142 (V): CB 28.908 28.908 30.625 -1.717 RESID 142 (V): H 8.639 8.639 7.239 1.400 RESID 143 (Q): N 120.173 120.173 119.456 0.717 RESID 143 (Q): HA 3.671 3.671 3.988 -0.317 RESID 143 (Q): CA 56.514 56.514 59.010 -2.496 RESID 143 (Q): CB 25.246 25.246 28.280 -3.034 RESID 143 (Q): H 7.818 7.818 7.664 0.154 RESID 144 (M): N 118.573 118.573 116.842 1.731 RESID 144 (M): HA 3.882 3.882 4.241 -0.359 RESID 144 (M): CA 55.683 55.683 57.605 -1.923 RESID 144 (M): CB 28.110 28.110 32.383 -4.273 RESID 144 (M): H 7.403 7.403 7.248 0.155 RESID 145 (M): N 114.053 114.053 116.921 -2.868 RESID 145 (M): HA 3.940 3.940 4.267 -0.327 RESID 145 (M): CA 53.630 53.630 58.205 -4.575 RESID 145 (M): CB 29.592 29.592 32.886 -3.294 RESID 145 (M): H 7.534 7.534 7.582 -0.048 RESID 146 (T): N 109.275 109.275 114.808 -5.533 RESID 146 (T): HA 4.175 4.175 4.076 0.099 RESID 146 (T): CA 59.251 59.251 64.205 -4.954 RESID 146 (T): CB 67.896 67.896 69.020 -1.124 RESID 146 (T): H 7.554 7.554 7.766 -0.212 RESID 147 (A): N 126.913 126.913 122.743 4.170 RESID 147 (A): HA 4.117 4.117 4.606 -0.489 RESID 147 (A): CA 50.307 50.307 51.272 -0.965 RESID 147 (A): CB 16.336 16.336 19.937 -3.601 RESID 147 (A): H 7.406 7.406 7.336 0.070 N HA C CA CB H RESID 3 (Q): -0.445 -0.369 ----- -2.653 0.702 -0.218 RESID 4 (L): 0.477 -0.413 ----- -3.642 -3.294 -0.422 RESID 5 (T): 0.969 -0.299 ----- -3.361 -1.889 0.948 RESID 6 (E): -4.813 -0.121 ----- -1.480 -0.223 -0.152 RESID 7 (E): -0.399 -0.220 ----- -1.664 -3.164 0.028 RESID 8 (Q): 5.133 -0.369 ----- -1.712 -2.685 -0.128 RESID 9 (I): 2.964 -0.548 ----- 1.889 -3.584 0.684 RESID 10 (A): -1.373 -0.285 ----- -2.088 -3.606 0.155 RESID 11 (E): 0.375 -0.288 ----- -0.613 -3.155 -0.709 RESID 12 (F): -0.700 0.534 ----- -4.778 -4.497 0.819 RESID 13 (K): 4.144 -0.428 ----- -1.025 -2.512 1.443 RESID 14 (E): 2.796 -0.549 ----- -1.385 -3.397 -0.230 RESID 15 (A): -0.424 -0.276 ----- -1.477 -3.486 -0.040 RESID 16 (F): -1.213 -1.063 ----- -0.890 -2.445 0.824 RESID 17 (S): -1.410 -0.292 ----- -0.951 -2.090 -0.615 RESID 18 (L): 0.500 -0.028 ----- -2.519 -2.531 -0.068 RESID 19 (F): 0.796 -0.477 ----- -1.685 -6.019 -0.272 RESID 20 (D): -4.632 -0.020 ----- -5.489 -2.374 -0.083 RESID 21 (K): 2.339 -0.347 ----- -1.891 -2.597 -0.518 RESID 22 (D): -5.037 -0.213 ----- -5.365 -4.486 0.152 RESID 23 (G): 2.151 ----- ----- -1.507 ----- -1.010 RESID 24 (D): -0.395 -0.395 ----- -2.334 -3.197 -0.226 RESID 25 (G): 6.864 ----- ----- -2.577 ----- 2.449 RESID 26 (T): 3.581 -0.705 ----- -2.503 -2.149 0.496 RESID 27 (I): 5.720 -0.612 ----- -1.761 -2.241 1.572 RESID 28 (T): -1.644 0.237 ----- -5.952 0.173 -0.510 RESID 29 (T): -6.015 -0.570 ----- 0.996 -3.296 0.447 RESID 30 (K): 0.804 -0.374 ----- -1.699 -2.880 -0.274 RESID 31 (E): 3.579 -0.344 ----- -0.188 -2.528 -0.873 RESID 32 (L): 1.708 -0.143 ----- -0.976 -0.084 0.971 RESID 33 (G): -0.061 ----- ----- -0.038 ----- 0.155 RESID 34 (T): 0.465 -0.539 ----- -1.722 -2.883 0.310 RESID 35 (V): 1.176 ----- ----- ----- ----- -0.030 RESID 36 (M): 0.051 -0.320 ----- -1.335 -2.547 0.251 RESID 37 (R): -0.792 0.505 ----- -1.978 -2.729 0.413 RESID 38 (S): 4.610 -0.269 ----- -0.945 3.555 0.274 RESID 39 (L): -2.932 -0.288 ----- -3.981 -2.434 -0.605 RESID 40 (G): -1.356 ----- ----- -2.609 ----- -0.390 RESID 41 (Q): -0.500 -0.185 ----- -3.238 -1.125 -0.223 RESID 42 (N): -1.660 -0.055 ----- -2.039 -3.471 0.162 RESID 43 (P): ----- -0.005 ----- ----- ----- ----- RESID 44 (T): -6.156 -0.118 ----- -2.977 0.437 0.320 RESID 45 (E): -7.379 0.035 ----- -3.137 -3.376 0.483 RESID 46 (A): 1.067 -0.281 ----- -2.067 -3.286 -0.286 RESID 47 (E): -0.374 -0.188 ----- -2.499 -3.717 0.182 RESID 48 (L): 4.455 -0.160 ----- -2.644 -0.327 0.379 RESID 49 (Q): 0.340 -0.176 ----- -3.077 -0.639 0.231 RESID 50 (D): 1.396 -0.282 ----- -1.955 -3.370 0.195 RESID 51 (M): 2.026 -0.591 ----- 0.073 -4.449 0.342 RESID 52 (I): -3.372 -0.315 ----- -3.435 -3.183 -1.371 RESID 53 (N): 0.551 -0.407 ----- -2.588 -3.201 0.694 RESID 54 (E): -1.011 -0.313 ----- -2.195 -3.987 -0.733 RESID 55 (V): -2.509 0.092 ----- -3.609 -1.649 -0.728 RESID 56 (D): 1.353 -0.266 ----- -0.720 -1.412 -0.321 RESID 57 (A): 7.972 -0.041 ----- -3.273 -2.210 0.768 RESID 58 (D): -2.975 -0.217 ----- -2.887 -4.357 -0.225 RESID 59 (G): -0.515 ----- ----- -1.849 ----- -0.466 RESID 60 (N): -2.554 -0.291 ----- -3.494 -2.526 -0.533 RESID 61 (G): 6.180 ----- ----- -3.378 ----- 1.931 RESID 62 (T): -2.412 0.155 ----- -3.785 ----- 0.189 RESID 63 (I): 2.287 0.655 ----- -2.412 -3.964 0.552 RESID 64 (D): 0.727 0.050 ----- -3.565 -6.039 0.205 RESID 65 (F): -2.729 -0.609 ----- -2.875 -3.882 -0.130 RESID 67 (E): 1.449 -0.421 ----- -0.160 -2.099 -0.877 RESID 68 (F): 1.865 -0.443 ----- -2.715 -1.919 1.124 RESID 69 (L): 1.322 -0.959 ----- -2.402 -3.476 0.487 RESID 70 (T): 4.273 -0.357 ----- -1.822 -2.913 -0.631 RESID 71 (M): 1.037 -0.179 ----- -2.945 -2.565 0.334 RESID 72 (M): -1.463 -0.544 ----- -2.984 -3.372 0.150 RESID 73 (A): -1.398 -0.146 ----- -2.815 -2.899 0.467 RESID 74 (R): -1.517 -0.203 ----- -2.788 -2.290 -0.310 RESID 75 (K): -0.491 -0.304 ----- -4.005 -6.262 -0.246 RESID 76 (M): -2.227 -0.205 ----- -1.075 -1.912 -0.135 RESID 77 (K): -2.757 -0.241 ----- -1.485 -0.759 0.042 RESID 78 (D): -0.423 -0.133 ----- -2.954 ----- -0.062 RESID 79 (T): 2.090 -0.207 ----- -2.449 -2.483 -0.236 RESID 80 (D): 1.638 -0.342 ----- -3.857 -4.378 -0.306 RESID 81 (S): 2.603 -0.150 ----- -3.236 -2.600 -0.227 RESID 82 (E): 0.361 -0.197 ----- -3.208 0.553 -0.419 RESID 83 (E): 2.155 -0.235 ----- -2.637 0.049 -0.866 RESID 84 (E): -0.755 -0.559 ----- -1.585 -3.853 0.479 RESID 85 (I): 0.192 -0.305 ----- -0.837 -3.913 -0.186 RESID 86 (R): 2.880 -0.149 ----- -1.749 -3.245 -0.240 RESID 87 (E): -0.542 -0.349 ----- -1.518 -3.557 0.339 RESID 88 (A): 0.223 -0.735 ----- -0.260 -4.864 0.182 RESID 89 (F): -4.140 -1.015 ----- -2.043 -3.222 0.704 RESID 90 (R): -3.018 -0.470 ----- -2.812 -2.283 -0.137 RESID 91 (V): 0.548 -0.662 ----- -1.536 -3.103 -0.414 RESID 92 (F): -6.648 -0.426 ----- -0.980 -1.872 -0.472 RESID 93 (D): -2.322 0.125 ----- -4.551 -5.294 -0.320 RESID 94 (K): 1.709 -0.334 ----- -2.683 -0.844 -0.793 RESID 95 (D): -2.634 -0.280 ----- -4.501 -5.640 0.048 RESID 96 (G): 0.546 ----- ----- -0.856 ----- -0.866 RESID 97 (N): 1.166 -0.433 ----- -2.653 -3.771 0.145 RESID 98 (G): 5.763 ----- ----- -3.431 ----- 2.093 RESID 99 (Y): -2.982 -0.038 ----- -3.391 -1.591 -0.140 RESID 100 (I): 5.323 0.188 ----- -1.594 -3.730 1.112 RESID 101 (S): 1.713 0.308 ----- -5.586 -0.129 0.316 RESID 102 (A): -3.845 -0.478 ----- -1.683 -3.754 0.539 RESID 103 (A): -0.633 -0.423 ----- -0.232 -2.102 -0.176 RESID 104 (E): -0.907 -0.239 ----- -2.669 -3.030 0.213 RESID 105 (L): 2.122 0.016 ----- -1.819 -1.323 0.268 RESID 106 (R): 2.418 -0.157 ----- -1.689 0.844 0.546 RESID 107 (H): 1.563 -0.497 ----- -2.615 -3.728 0.405 RESID 108 (V): -0.628 -0.257 ----- -1.570 -3.030 -1.109 RESID 109 (M): -3.358 0.112 ----- -4.252 -2.515 0.080 RESID 110 (T): 2.670 -0.161 ----- -2.199 -2.512 0.744 RESID 111 (N): 3.976 -0.340 ----- -1.963 -2.795 0.266 RESID 112 (L): 1.039 -0.193 ----- -3.091 -2.410 0.076 RESID 113 (G): 1.806 ----- ----- -2.344 ----- 0.218 RESID 114 (E): 1.481 -0.269 ----- -1.709 -3.302 0.040 RESID 115 (K): -0.269 0.041 ----- -3.809 -0.497 0.021 RESID 116 (L): 2.693 0.004 ----- -1.506 -1.946 0.223 RESID 117 (T): 1.037 -0.134 ----- -3.168 -1.707 1.132 RESID 118 (D): -0.033 -0.164 ----- -2.787 -3.850 0.056 RESID 119 (E): 1.934 -0.030 ----- -2.183 -2.919 -0.329 RESID 120 (E): 0.993 -0.282 ----- -2.239 -3.892 -0.176 RESID 121 (V): 5.021 -0.542 ----- -0.436 -2.657 0.618 RESID 122 (D): -0.613 -0.159 ----- -3.090 -3.123 -0.935 RESID 123 (E): 0.793 -0.290 ----- -2.335 -3.300 0.036 RESID 124 (M): 1.866 -0.422 ----- -1.935 -4.140 0.042 RESID 125 (I): 5.183 -0.962 ----- -1.947 -5.646 -0.359 RESID 126 (R): -1.975 -0.256 ----- -2.707 -0.929 -0.302 RESID 127 (E): -0.701 -0.251 ----- -1.981 -3.386 0.044 RESID 128 (A): -3.507 0.064 ----- -3.966 0.321 -0.741 RESID 129 (D): -1.243 -0.544 ----- -1.475 -4.048 0.233 RESID 130 (I): 6.283 -0.370 ----- -2.511 -2.229 -0.184 RESID 131 (D): -3.006 -0.352 ----- -2.730 -4.000 0.184 RESID 132 (G): -0.733 ----- ----- -1.333 ----- 0.050 RESID 133 (D): 0.144 -0.232 ----- -3.556 -3.857 -0.596 RESID 134 (G): 4.604 ----- ----- -2.239 ----- 1.371 RESID 135 (Q): -1.708 -0.739 ----- -4.147 -3.471 0.280 RESID 136 (V): 4.377 0.671 ----- -2.014 -1.456 0.019 RESID 137 (N): 3.325 0.231 ----- -4.258 -4.242 0.699 RESID 138 (Y): -2.506 -1.141 ----- -2.729 -1.515 -0.066 RESID 139 (E): -0.428 -0.466 ----- -2.336 -2.842 -0.838 RESID 140 (E): 1.438 -0.295 ----- -2.754 -3.187 0.234 RESID 141 (F): 4.187 -0.344 ----- -0.997 -1.262 0.970 RESID 142 (V): 3.165 -0.449 ----- -1.046 -1.717 1.400 RESID 143 (Q): 0.717 -0.317 ----- -2.496 -3.034 0.154 RESID 144 (M): 1.731 -0.359 ----- -1.923 -4.273 0.155 RESID 145 (M): -2.868 -0.327 ----- -4.575 -3.294 -0.048 RESID 146 (T): -5.533 0.099 ----- -4.954 -1.124 -0.212 RESID 147 (A): 4.170 -0.489 ----- -0.965 -3.601 0.070 DATA CS_STAT_INFO N RMS: 2.890 ppm Count: 144 Average Difference: -0.370 +/- 2.876 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 155 Average Difference: 0.221 +/- 0.318 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: 2.668 ppm Count: 143 Average Difference: 2.352 +/- 1.265 ppm DATA CS_STAT_INFO CB RMS: 3.087 ppm Count: 129 Average Difference: 2.690 +/- 1.521 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 144 Average Difference: -0.085 +/- 0.614 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.378 120.378 122.032 -1.654 RESID 2 (D): HA 4.585 4.585 4.929 -0.344 RESID 2 (D): CA 51.960 51.960 53.636 -1.676 RESID 2 (D): H 8.506 8.506 8.492 0.014 RESID 3 (Q): N 119.707 119.707 120.590 -0.883 RESID 3 (Q): HA 4.212 4.212 4.661 -0.449 RESID 3 (Q): CA 52.735 52.735 55.121 -2.386 RESID 3 (Q): CB 31.074 31.074 31.270 -0.196 RESID 3 (Q): H 8.208 8.208 8.440 -0.232 RESID 4 (L): N 123.069 123.069 121.975 1.094 RESID 4 (L): HA 4.140 4.140 4.704 -0.564 RESID 4 (L): CA 51.658 51.658 55.927 -4.269 RESID 4 (L): CB 39.624 39.624 42.154 -2.530 RESID 4 (L): H 8.181 8.181 8.769 -0.588 RESID 5 (T): N 112.909 112.909 112.549 0.360 RESID 5 (T): HA 4.322 4.322 4.887 -0.565 RESID 5 (T): CA 57.687 57.687 63.774 -6.087 RESID 5 (T): CB 68.580 68.580 69.184 -0.605 RESID 5 (T): H 8.607 8.607 7.820 0.787 RESID 6 (E): N 120.224 120.224 120.948 -0.724 RESID 6 (E): HA 3.825 3.825 4.130 -0.305 RESID 6 (E): CA 57.247 57.247 59.428 -2.181 RESID 6 (E): CB 29.136 29.136 29.557 -0.421 RESID 6 (E): H 8.877 8.877 8.717 0.160 RESID 7 (E): N 119.350 119.350 116.052 3.298 RESID 7 (E): HA 3.917 3.917 4.237 -0.320 RESID 7 (E): CA 57.198 57.198 57.741 -0.543 RESID 7 (E): CB 26.274 26.274 28.983 -2.709 RESID 7 (E): H 8.524 8.524 8.163 0.361 RESID 8 (Q): N 119.917 119.917 117.713 2.204 RESID 8 (Q): HA 3.903 3.903 4.216 -0.313 RESID 8 (Q): CA 55.976 55.976 58.207 -2.231 RESID 8 (Q): CB 26.400 26.400 29.691 -3.291 RESID 8 (Q): H 7.603 7.603 7.534 0.069 RESID 9 (I): N 119.503 119.503 111.949 7.554 RESID 9 (I): HA 3.639 3.639 4.682 -1.043 RESID 9 (I): CA 63.796 63.796 61.825 1.971 RESID 9 (I): CB 35.178 35.178 38.422 -3.244 RESID 9 (I): H 8.260 8.260 7.501 0.759 RESID 10 (A): N 121.044 121.044 125.276 -4.232 RESID 10 (A): HA 3.961 3.961 4.093 -0.132 RESID 10 (A): CA 52.702 52.702 55.115 -2.413 RESID 10 (A): CB 15.114 15.114 18.452 -3.338 RESID 10 (A): H 7.840 7.840 8.449 -0.609 RESID 11 (E): N 119.113 119.113 118.113 1.000 RESID 11 (E): HA 3.908 3.908 4.363 -0.455 RESID 11 (E): CA 56.563 56.563 57.251 -0.688 RESID 11 (E): CB 26.400 26.400 29.290 -2.890 RESID 11 (E): H 7.635 7.635 8.434 -0.799 RESID 12 (F): N 119.574 119.574 120.236 -0.662 RESID 12 (F): HA 4.786 4.786 4.356 0.430 RESID 12 (F): CA 56.954 56.954 62.128 -5.174 RESID 12 (F): CB 35.064 35.064 39.598 -4.534 RESID 12 (F): H 8.441 8.441 8.152 0.289 RESID 13 (K): N 123.454 123.454 119.148 4.306 RESID 13 (K): HA 3.903 3.903 4.550 -0.647 RESID 13 (K): CA 57.296 57.296 58.587 -1.291 RESID 13 (K): CB 29.592 29.592 32.139 -2.546 RESID 13 (K): H 9.103 9.103 8.050 1.053 RESID 14 (E): N 119.525 119.525 117.722 1.803 RESID 14 (E): HA 3.911 3.911 4.407 -0.496 RESID 14 (E): CA 56.465 56.465 58.091 -1.626 RESID 14 (E): CB 26.502 26.502 30.098 -3.595 RESID 14 (E): H 7.667 7.667 8.171 -0.504 RESID 15 (A): N 121.983 121.983 121.930 0.053 RESID 15 (A): HA 3.961 3.961 4.314 -0.353 RESID 15 (A): CA 52.751 52.751 54.609 -1.858 RESID 15 (A): CB 15.228 15.228 19.010 -3.782 RESID 15 (A): H 7.816 7.816 7.832 -0.016 RESID 16 (F): N 118.874 118.874 118.997 -0.123 RESID 16 (F): HA 3.095 3.095 4.211 -1.116 RESID 16 (F): CA 59.544 59.544 60.568 -1.024 RESID 16 (F): CB 36.774 36.774 39.190 -2.416 RESID 16 (F): H 8.764 8.764 8.574 0.190 RESID 17 (S): N 111.578 111.578 113.105 -1.527 RESID 17 (S): HA 3.979 3.979 4.608 -0.629 RESID 17 (S): CA 58.567 58.567 59.916 -1.349 RESID 17 (S): CB 60.600 60.600 62.802 -2.202 RESID 17 (S): H 7.825 7.825 8.671 -0.846 RESID 18 (L): N 121.167 121.167 120.711 0.456 RESID 18 (L): HA 3.947 3.947 4.041 -0.094 RESID 18 (L): CA 54.608 54.608 56.724 -2.115 RESID 18 (L): CB 39.638 39.638 41.816 -2.178 RESID 18 (L): H 7.240 7.240 7.351 -0.111 RESID 19 (F): N 114.405 114.405 117.637 -3.232 RESID 19 (F): HA 3.911 3.911 4.299 -0.388 RESID 19 (F): CA 57.247 57.247 59.665 -2.418 RESID 19 (F): CB 33.810 33.810 39.736 -5.926 RESID 19 (F): H 7.090 7.090 7.319 -0.229 RESID 20 (D): N 115.823 115.823 119.021 -3.198 RESID 20 (D): HA 4.476 4.476 4.341 0.135 RESID 20 (D): CA 49.476 49.476 54.082 -4.606 RESID 20 (D): CB 36.782 36.782 38.940 -2.158 RESID 20 (D): H 7.662 7.662 7.662 -0.000 RESID 21 (K): N 124.906 124.906 122.563 2.343 RESID 21 (K): HA 3.786 3.786 4.101 -0.315 RESID 21 (K): CA 56.025 56.025 57.859 -1.835 RESID 21 (K): CB 29.700 29.700 32.254 -2.554 RESID 21 (K): H 7.539 7.539 8.006 -0.467 RESID 22 (D): N 113.550 113.550 117.348 -3.798 RESID 22 (D): HA 4.431 4.431 4.708 -0.277 RESID 22 (D): CA 49.965 49.965 54.821 -4.856 RESID 22 (D): CB 36.774 36.774 41.561 -4.787 RESID 22 (D): H 7.965 7.965 7.958 0.007 RESID 23 (G): N 109.354 109.354 108.458 0.896 RESID 23 (G): CA 44.442 44.442 46.267 -1.825 RESID 23 (G): H 7.606 7.606 7.886 -0.280 RESID 24 (D): N 120.643 120.643 120.826 -0.183 RESID 24 (D): HA 4.355 4.355 4.754 -0.399 RESID 24 (D): CA 51.040 51.040 53.812 -2.772 RESID 24 (D): CB 37.686 37.686 41.091 -3.405 RESID 24 (D): H 8.266 8.266 8.443 -0.177 RESID 25 (G): N 113.205 113.205 106.880 6.325 RESID 25 (G): CA 42.683 42.683 45.242 -2.559 RESID 25 (G): H 10.545 10.545 8.138 2.407 RESID 26 (T): N 112.852 112.852 109.867 2.985 RESID 26 (T): HA 5.170 5.170 5.231 -0.061 RESID 26 (T): CA 56.954 56.954 60.083 -3.129 RESID 26 (T): CB 69.948 69.948 71.630 -1.682 RESID 26 (T): H 8.020 8.020 7.644 0.376 RESID 27 (I): N 127.005 127.005 120.869 6.136 RESID 27 (I): HA 3.827 3.827 4.459 -0.632 RESID 27 (I): CA 57.931 57.931 59.047 -1.116 RESID 27 (I): CB 37.230 37.230 41.403 -4.173 RESID 27 (I): H 9.689 9.689 8.002 1.687 RESID 28 (T): N 116.439 116.439 117.684 -1.245 RESID 28 (T): HA 4.642 4.642 4.368 0.274 RESID 28 (T): CA 56.612 56.612 63.143 -6.531 RESID 28 (T): CB 69.606 69.606 69.409 0.197 RESID 28 (T): H 8.275 8.275 8.495 -0.220 RESID 29 (T): N 113.287 113.287 119.362 -6.075 RESID 29 (T): HA 3.635 3.635 4.058 -0.423 RESID 29 (T): CA 63.845 63.845 65.358 -1.513 RESID 29 (T): CB 65.616 65.616 68.788 -3.172 RESID 29 (T): H 9.054 9.054 8.671 0.383 RESID 30 (K): N 121.230 121.230 117.883 3.347 RESID 30 (K): HA 3.903 3.903 4.061 -0.158 RESID 30 (K): CA 56.465 56.465 58.892 -2.427 RESID 30 (K): CB 29.700 29.700 32.133 -2.433 RESID 30 (K): H 7.578 7.578 8.284 -0.706 RESID 31 (E): N 122.002 122.002 118.025 3.977 RESID 31 (E): HA 3.863 3.863 4.208 -0.345 RESID 31 (E): CA 57.149 57.149 58.735 -1.586 RESID 31 (E): CB 26.058 26.058 29.800 -3.742 RESID 31 (E): H 7.712 7.712 7.511 0.201 RESID 32 (L): N 119.130 119.130 119.325 -0.195 RESID 32 (L): HA 3.925 3.925 4.161 -0.236 RESID 32 (L): CA 55.529 55.529 57.299 -1.770 RESID 32 (L): CB 39.981 39.981 41.385 -1.404 RESID 32 (L): H 8.509 8.509 7.553 0.956 RESID 33 (G): N 103.747 103.747 105.393 -1.646 RESID 33 (G): CA 45.664 45.664 45.985 -0.321 RESID 33 (G): H 8.388 8.388 7.832 0.556 RESID 34 (T): N 117.487 117.487 116.389 1.098 RESID 34 (T): HA 3.795 3.795 4.243 -0.448 RESID 34 (T): CA 64.285 64.285 62.789 1.496 RESID 34 (T): CB 66.186 66.186 68.414 -2.228 RESID 34 (T): H 7.935 7.935 7.716 0.219 RESID 35 (V): N 120.287 120.287 119.945 0.342 RESID 35 (V): H 7.089 7.089 7.280 -0.191 RESID 36 (M): N 117.816 117.816 117.973 -0.157 RESID 36 (M): HA 3.911 3.911 4.366 -0.455 RESID 36 (M): CA 57.101 57.101 58.460 -1.359 RESID 36 (M): CB 29.929 29.929 32.934 -3.005 RESID 36 (M): H 8.318 8.318 7.962 0.356 RESID 37 (R): N 117.706 117.706 119.645 -1.939 RESID 37 (R): HA 4.698 4.698 4.212 0.486 RESID 37 (R): CA 56.172 56.172 57.116 -0.944 RESID 37 (R): CB 27.084 27.084 28.705 -1.621 RESID 37 (R): H 8.233 8.233 8.329 -0.096 RESID 38 (S): N 118.974 118.974 113.916 5.058 RESID 38 (S): HA 4.187 4.187 4.643 -0.456 RESID 38 (S): CA 59.251 59.251 59.239 0.012 RESID 38 (S): CB 67.782 67.782 65.712 2.070 RESID 38 (S): H 7.874 7.874 8.423 -0.549 RESID 39 (L): N 118.835 118.835 122.126 -3.291 RESID 39 (L): HA 4.139 4.139 4.402 -0.263 RESID 39 (L): CA 51.333 51.333 55.314 -3.981 RESID 39 (L): CB 39.638 39.638 42.075 -2.437 RESID 39 (L): H 7.248 7.248 7.890 -0.642 RESID 40 (G): N 104.990 104.990 106.021 -1.031 RESID 40 (G): CA 42.878 42.878 45.671 -2.793 RESID 40 (G): H 7.471 7.471 8.011 -0.540 RESID 41 (Q): N 118.032 118.032 119.146 -1.114 RESID 41 (Q): HA 4.370 4.370 4.567 -0.197 RESID 41 (Q): CA 51.187 51.187 54.572 -3.385 RESID 41 (Q): CB 30.618 30.618 30.950 -0.332 RESID 41 (Q): H 7.860 7.860 8.166 -0.306 RESID 42 (N): N 115.671 115.671 117.456 -1.785 RESID 42 (N): HA 5.094 5.094 5.156 -0.062 RESID 42 (N): CA 48.694 48.694 50.906 -2.212 RESID 42 (N): CB 36.554 36.554 39.871 -3.317 RESID 42 (N): H 8.561 8.561 8.434 0.127 RESID 43 (P): HA 4.711 4.711 4.592 0.119 RESID 44 (T): N 113.509 113.509 119.490 -5.981 RESID 44 (T): HA 4.321 4.321 4.513 -0.192 RESID 44 (T): CA 57.638 57.638 60.624 -2.986 RESID 44 (T): CB 68.466 68.466 68.683 -0.217 RESID 44 (T): H 8.882 8.882 8.485 0.397 RESID 45 (E): N 120.506 120.506 127.588 -7.082 RESID 45 (E): HA 3.880 3.880 3.918 -0.038 RESID 45 (E): CA 57.101 57.101 59.678 -2.576 RESID 45 (E): CB 26.274 26.274 29.436 -3.162 RESID 45 (E): H 8.662 8.662 8.442 0.220 RESID 46 (A): N 120.586 120.586 118.710 1.876 RESID 46 (A): HA 3.925 3.925 4.193 -0.268 RESID 46 (A): CA 52.311 52.311 53.840 -1.530 RESID 46 (A): CB 15.080 15.080 18.317 -3.237 RESID 46 (A): H 8.139 8.139 8.346 -0.207 RESID 47 (E): N 118.171 118.171 119.296 -1.125 RESID 47 (E): HA 3.876 3.876 4.161 -0.285 RESID 47 (E): CA 56.270 56.270 58.983 -2.713 RESID 47 (E): CB 26.286 26.286 29.690 -3.404 RESID 47 (E): H 7.597 7.597 7.459 0.138 RESID 48 (L): N 120.228 120.228 116.049 4.179 RESID 48 (L): HA 3.927 3.927 4.155 -0.228 RESID 48 (L): CA 55.048 55.048 57.748 -2.700 RESID 48 (L): CB 39.981 39.981 39.628 0.353 RESID 48 (L): H 7.848 7.848 7.489 0.359 RESID 49 (Q): N 117.910 117.910 119.323 -1.413 RESID 49 (Q): HA 3.901 3.901 4.111 -0.210 RESID 49 (Q): CA 55.732 55.732 58.880 -3.148 RESID 49 (Q): CB 27.882 27.882 28.631 -0.749 RESID 49 (Q): H 8.037 8.037 7.931 0.106 RESID 50 (D): N 119.284 119.284 118.988 0.296 RESID 50 (D): HA 4.157 4.157 4.490 -0.333 RESID 50 (D): CA 54.706 54.706 56.728 -2.022 RESID 50 (D): CB 37.572 37.572 40.859 -3.287 RESID 50 (D): H 8.010 8.010 7.720 0.290 RESID 51 (M): N 119.245 119.245 117.958 1.287 RESID 51 (M): HA 3.923 3.923 4.534 -0.611 RESID 51 (M): CA 56.563 56.563 56.569 -0.006 RESID 51 (M): CB 29.478 29.478 33.986 -4.508 RESID 51 (M): H 7.614 7.614 7.604 0.010 RESID 52 (I): N 117.584 117.584 120.372 -2.788 RESID 52 (I): HA 3.328 3.328 3.846 -0.518 RESID 52 (I): CA 61.890 61.890 64.168 -2.278 RESID 52 (I): CB 34.494 34.494 36.952 -2.458 RESID 52 (I): H 7.514 7.514 8.890 -1.376 RESID 53 (N): N 117.126 117.126 117.358 -0.232 RESID 53 (N): HA 4.222 4.222 4.539 -0.317 RESID 53 (N): CA 53.093 53.093 56.010 -2.917 RESID 53 (N): CB 35.292 35.292 38.767 -3.475 RESID 53 (N): H 8.418 8.418 7.687 0.731 RESID 54 (E): N 116.380 116.380 116.711 -0.331 RESID 54 (E): HA 3.903 3.903 4.316 -0.413 RESID 54 (E): CA 56.123 56.123 58.175 -2.052 RESID 54 (E): CB 26.400 26.400 30.477 -4.077 RESID 54 (E): H 7.466 7.466 8.139 -0.673 RESID 55 (V): N 108.622 108.622 110.819 -2.197 RESID 55 (V): HA 4.314 4.314 4.346 -0.032 RESID 55 (V): CA 58.176 58.176 61.831 -3.655 RESID 55 (V): CB 30.162 30.162 31.814 -1.652 RESID 55 (V): H 7.044 7.044 7.731 -0.687 RESID 56 (D): N 121.430 121.430 122.065 -0.635 RESID 56 (D): HA 4.390 4.390 4.677 -0.287 RESID 56 (D): CA 50.991 50.991 53.019 -2.027 RESID 56 (D): CB 36.896 36.896 38.538 -1.642 RESID 56 (D): H 7.561 7.561 7.931 -0.370 RESID 57 (A): N 131.840 131.840 124.268 7.572 RESID 57 (A): HA 4.053 4.053 4.138 -0.085 RESID 57 (A): CA 51.480 51.480 54.727 -3.247 RESID 57 (A): CB 16.793 16.793 19.036 -2.243 RESID 57 (A): H 8.357 8.357 7.759 0.598 RESID 58 (D): N 113.565 113.565 116.734 -3.169 RESID 58 (D): HA 4.490 4.490 4.723 -0.233 RESID 58 (D): CA 49.916 49.916 52.913 -2.997 RESID 58 (D): CB 36.774 36.774 41.113 -4.339 RESID 58 (D): H 7.985 7.985 8.213 -0.228 RESID 59 (G): N 108.187 108.187 109.018 -0.831 RESID 59 (G): CA 44.491 44.491 46.217 -1.726 RESID 59 (G): H 7.424 7.424 7.815 -0.391 RESID 60 (N): N 118.065 118.065 121.139 -3.074 RESID 60 (N): HA 4.446 4.446 4.675 -0.229 RESID 60 (N): CA 49.769 49.769 53.404 -3.635 RESID 60 (N): CB 36.554 36.554 38.954 -2.400 RESID 60 (N): H 7.919 7.919 8.532 -0.613 RESID 61 (G): N 113.247 113.247 107.700 5.547 RESID 61 (G): CA 42.878 42.878 46.509 -3.631 RESID 61 (G): H 10.485 10.485 8.738 1.747 RESID 62 (T): N 108.699 108.699 112.152 -3.453 RESID 62 (T): HA 4.580 4.580 4.668 -0.088 RESID 62 (T): CA 56.661 56.661 61.010 -4.349 RESID 62 (T): H 7.511 7.511 7.304 0.207 RESID 63 (I): N 122.834 122.834 119.601 3.233 RESID 63 (I): HA 5.054 5.054 4.412 0.642 RESID 63 (I): CA 57.101 57.101 59.173 -2.072 RESID 63 (I): CB 37.344 37.344 41.655 -4.311 RESID 63 (I): H 8.741 8.741 8.102 0.639 RESID 64 (D): N 127.818 127.818 121.503 6.315 RESID 64 (D): HA 5.238 5.238 5.332 -0.094 RESID 64 (D): CA 49.378 49.378 52.075 -2.697 RESID 64 (D): CB 36.782 36.782 43.589 -6.807 RESID 64 (D): H 8.702 8.702 8.584 0.118 RESID 65 (F): N 118.653 118.653 119.374 -0.721 RESID 65 (F): HA 3.861 3.861 3.875 -0.014 RESID 65 (F): CA 60.717 60.717 63.021 -2.304 RESID 65 (F): CB 33.126 33.126 37.589 -4.463 RESID 65 (F): H 8.847 8.847 8.814 0.033 RESID 67 (E): N 117.631 117.631 116.646 0.985 RESID 67 (E): HA 3.903 3.903 4.115 -0.212 RESID 67 (E): CA 56.337 56.337 57.806 -1.469 RESID 67 (E): CB 26.045 26.045 28.422 -2.377 RESID 67 (E): H 7.940 7.940 8.814 -0.874 RESID 68 (F): N 123.289 123.289 120.621 2.668 RESID 68 (F): HA 3.840 3.840 4.307 -0.467 RESID 68 (F): CA 58.727 58.727 60.918 -2.191 RESID 68 (F): CB 37.572 37.572 39.391 -1.819 RESID 68 (F): H 8.757 8.757 7.428 1.329 RESID 69 (L): N 118.867 118.867 117.831 1.036 RESID 69 (L): HA 3.245 3.245 4.095 -0.850 RESID 69 (L): CA 55.158 55.158 57.015 -1.857 RESID 69 (L): CB 38.256 38.256 41.697 -3.441 RESID 69 (L): H 8.403 8.403 7.752 0.651 RESID 70 (T): N 116.302 116.302 112.309 3.993 RESID 70 (T): HA 3.624 3.624 4.035 -0.411 RESID 70 (T): CA 63.843 63.843 65.206 -1.363 RESID 70 (T): CB 65.502 65.502 68.558 -3.056 RESID 70 (T): H 7.540 7.540 7.928 -0.388 RESID 71 (M): N 121.710 121.710 121.237 0.473 RESID 71 (M): HA 3.903 3.903 4.253 -0.350 RESID 71 (M): CA 56.303 56.303 57.940 -1.637 RESID 71 (M): CB 29.706 29.706 31.730 -2.024 RESID 71 (M): H 7.723 7.723 7.458 0.265 RESID 72 (M): N 116.535 116.535 117.833 -1.298 RESID 72 (M): HA 3.773 3.773 4.244 -0.471 RESID 72 (M): CA 53.307 53.307 57.905 -4.598 RESID 72 (M): CB 28.787 28.787 32.400 -3.612 RESID 72 (M): H 7.982 7.982 7.559 0.423 RESID 73 (A): N 121.584 121.584 122.888 -1.304 RESID 73 (A): HA 3.880 3.880 4.063 -0.183 RESID 73 (A): CA 52.095 52.095 54.950 -2.856 RESID 73 (A): CB 15.342 15.342 17.892 -2.550 RESID 73 (A): H 8.074 8.074 7.500 0.574 RESID 74 (R): N 115.784 115.784 118.427 -2.643 RESID 74 (R): HA 3.903 3.903 4.068 -0.165 RESID 74 (R): CA 55.731 55.731 58.582 -2.851 RESID 74 (R): CB 27.987 27.987 30.276 -2.288 RESID 74 (R): H 7.358 7.358 7.808 -0.450 RESID 75 (K): N 117.245 117.245 117.808 -0.563 RESID 75 (K): HA 3.949 3.949 4.238 -0.289 RESID 75 (K): CA 53.947 53.947 58.014 -4.067 RESID 75 (K): CB 26.400 26.400 32.590 -6.191 RESID 75 (K): H 7.640 7.640 7.721 -0.081 RESID 76 (M): N 117.971 117.971 120.412 -2.441 RESID 76 (M): HA 4.242 4.242 4.409 -0.167 RESID 76 (M): CA 53.947 53.947 54.825 -0.878 RESID 76 (M): CB 29.478 29.478 31.608 -2.130 RESID 76 (M): H 7.794 7.794 7.614 0.180 RESID 77 (K): N 119.902 119.902 122.878 -2.976 RESID 77 (K): HA 4.152 4.152 4.362 -0.210 RESID 77 (K): CA 54.283 54.283 55.894 -1.611 RESID 77 (K): CB 29.478 29.478 30.286 -0.808 RESID 77 (K): H 7.622 7.622 7.592 0.030 RESID 78 (D): N 119.146 119.146 118.846 0.300 RESID 78 (D): HA 4.243 4.243 4.357 -0.114 RESID 78 (D): CA 52.061 52.061 54.927 -2.866 RESID 78 (D): H 7.991 7.991 8.166 -0.175 RESID 79 (T): N 112.750 112.750 110.439 2.311 RESID 79 (T): HA 4.170 4.170 4.343 -0.173 RESID 79 (T): CA 59.030 59.030 61.624 -2.594 RESID 79 (T): CB 67.668 67.668 69.881 -2.213 RESID 79 (T): H 7.587 7.587 7.747 -0.160 RESID 80 (D): N 122.888 122.888 122.038 0.850 RESID 80 (D): HA 4.371 4.371 4.710 -0.339 RESID 80 (D): CA 50.850 50.850 54.733 -3.883 RESID 80 (D): CB 37.353 37.353 42.283 -4.930 RESID 80 (D): H 8.354 8.354 8.483 -0.129 RESID 81 (S): N 117.571 117.571 115.885 1.686 RESID 81 (S): HA 4.115 4.115 4.303 -0.188 RESID 81 (S): CA 57.717 57.717 61.582 -3.865 RESID 81 (S): CB 60.884 60.884 63.913 -3.029 RESID 81 (S): H 8.232 8.232 8.588 -0.356 RESID 82 (E): N 121.860 121.860 121.445 0.415 RESID 82 (E): HA 3.883 3.883 3.940 -0.057 RESID 82 (E): CA 56.707 56.707 59.927 -3.220 RESID 82 (E): CB 29.592 29.592 29.073 0.519 RESID 82 (E): H 8.364 8.364 8.927 -0.563 RESID 83 (E): N 119.398 119.398 117.552 1.846 RESID 83 (E): HA 3.883 3.883 4.115 -0.232 RESID 83 (E): CA 56.606 56.606 59.386 -2.780 RESID 83 (E): CB 29.364 29.364 29.310 0.054 RESID 83 (E): H 8.032 8.032 8.883 -0.851 RESID 84 (E): N 118.279 118.279 118.967 -0.688 RESID 84 (E): HA 3.871 3.871 4.330 -0.459 RESID 84 (E): CA 56.606 56.606 58.237 -1.631 RESID 84 (E): CB 25.817 25.817 29.620 -3.803 RESID 84 (E): H 8.153 8.153 7.666 0.487 RESID 85 (I): N 120.970 120.970 121.079 -0.109 RESID 85 (I): HA 3.612 3.612 3.930 -0.318 RESID 85 (I): CA 63.439 63.439 64.252 -0.813 RESID 85 (I): CB 34.608 34.608 38.504 -3.896 RESID 85 (I): H 7.927 7.927 8.087 -0.160 RESID 86 (R): N 121.766 121.766 119.253 2.513 RESID 86 (R): HA 4.008 4.008 4.256 -0.248 RESID 86 (R): CA 57.515 57.515 59.625 -2.110 RESID 86 (R): CB 26.856 26.856 30.084 -3.228 RESID 86 (R): H 8.233 8.233 8.536 -0.303 RESID 87 (E): N 118.369 118.369 119.139 -0.770 RESID 87 (E): HA 3.902 3.902 4.240 -0.338 RESID 87 (E): CA 56.606 56.606 58.133 -1.527 RESID 87 (E): CB 25.817 25.817 29.255 -3.438 RESID 87 (E): H 8.156 8.156 7.871 0.285 RESID 88 (A): N 120.337 120.337 120.493 -0.156 RESID 88 (A): HA 3.949 3.949 4.645 -0.696 RESID 88 (A): CA 52.263 52.263 52.725 -0.462 RESID 88 (A): CB 15.080 15.080 19.933 -4.853 RESID 88 (A): H 7.877 7.877 7.637 0.240 RESID 89 (F): N 118.191 118.191 122.180 -3.989 RESID 89 (F): HA 3.115 3.115 4.075 -0.960 RESID 89 (F): CA 59.703 59.703 60.995 -1.292 RESID 89 (F): CB 36.774 36.774 39.834 -3.060 RESID 89 (F): H 8.459 8.459 8.502 -0.043 RESID 90 (R): N 115.953 115.953 117.582 -1.629 RESID 90 (R): HA 3.905 3.905 3.988 -0.083 RESID 90 (R): CA 56.168 56.168 57.266 -1.098 RESID 90 (R): CB 27.654 27.654 29.332 -1.678 RESID 90 (R): H 7.764 7.764 7.925 -0.161 RESID 91 (V): N 118.202 118.202 117.141 1.061 RESID 91 (V): HA 3.285 3.285 3.979 -0.694 RESID 91 (V): CA 63.357 63.357 64.926 -1.569 RESID 91 (V): CB 28.444 28.444 31.468 -3.024 RESID 91 (V): H 7.229 7.229 7.311 -0.082 RESID 92 (F): N 112.447 112.447 119.029 -6.582 RESID 92 (F): HA 3.945 3.945 4.420 -0.475 RESID 92 (F): CA 58.029 58.029 59.505 -1.476 RESID 92 (F): CB 38.838 38.838 39.988 -1.150 RESID 92 (F): H 6.699 6.699 7.398 -0.699 RESID 93 (D): N 116.461 116.461 118.427 -1.966 RESID 93 (D): HA 4.476 4.476 4.484 -0.008 RESID 93 (D): CA 49.525 49.525 53.129 -3.603 RESID 93 (D): CB 35.183 35.183 40.777 -5.594 RESID 93 (D): H 7.881 7.881 8.154 -0.273 RESID 94 (K): N 125.494 125.494 125.071 0.423 RESID 94 (K): HA 3.668 3.668 4.061 -0.393 RESID 94 (K): CA 55.976 55.976 58.292 -2.317 RESID 94 (K): CB 31.414 31.414 32.207 -0.793 RESID 94 (K): H 7.596 7.596 8.476 -0.880 RESID 95 (D): N 114.015 114.015 116.087 -2.072 RESID 95 (D): HA 4.415 4.415 4.697 -0.282 RESID 95 (D): CA 50.307 50.307 55.129 -4.822 RESID 95 (D): CB 36.774 36.774 44.112 -7.338 RESID 95 (D): H 8.097 8.097 8.026 0.071 RESID 96 (G): N 109.147 109.147 108.437 0.710 RESID 96 (G): CA 44.344 44.344 45.079 -0.735 RESID 96 (G): H 7.677 7.677 8.332 -0.655 RESID 97 (N): N 119.575 119.575 119.119 0.456 RESID 97 (N): HA 4.500 4.500 4.881 -0.381 RESID 97 (N): CA 49.916 49.916 52.761 -2.845 RESID 97 (N): CB 35.183 35.183 38.853 -3.670 RESID 97 (N): H 8.252 8.252 7.840 0.412 RESID 98 (G): N 112.465 112.465 107.312 5.153 RESID 98 (G): CA 42.292 42.292 45.964 -3.672 RESID 98 (G): H 10.462 10.462 8.576 1.886 RESID 99 (Y): N 116.256 116.256 118.683 -2.427 RESID 99 (Y): HA 4.882 4.882 4.936 -0.054 RESID 99 (Y): CA 53.582 53.582 56.694 -3.112 RESID 99 (Y): CB 39.981 39.981 41.760 -1.779 RESID 99 (Y): H 7.557 7.557 7.672 -0.115 RESID 100 (I): N 126.957 126.957 122.142 4.815 RESID 100 (I): HA 4.457 4.457 4.633 -0.176 RESID 100 (I): CA 58.616 58.616 60.194 -1.578 RESID 100 (I): CB 36.432 36.432 39.319 -2.887 RESID 100 (I): H 9.972 9.972 8.936 1.036 RESID 101 (S): N 123.739 123.739 122.274 1.465 RESID 101 (S): HA 4.711 4.711 4.367 0.344 RESID 101 (S): CA 52.897 52.897 58.670 -5.773 RESID 101 (S): CB 64.134 64.134 64.114 0.020 RESID 101 (S): H 8.844 8.844 8.266 0.578 RESID 102 (A): N 123.028 123.028 127.825 -4.797 RESID 102 (A): HA 3.711 3.711 4.127 -0.416 RESID 102 (A): CA 53.093 53.093 55.171 -2.078 RESID 102 (A): CB 15.114 15.114 19.148 -4.034 RESID 102 (A): H 9.178 9.178 8.645 0.533 RESID 103 (A): N 118.443 118.443 119.365 -0.922 RESID 103 (A): HA 3.861 3.861 4.228 -0.367 RESID 103 (A): CA 52.409 52.409 52.552 -0.143 RESID 103 (A): CB 15.456 15.456 18.011 -2.555 RESID 103 (A): H 8.132 8.132 8.301 -0.169 RESID 104 (E): N 120.139 120.139 119.964 0.175 RESID 104 (E): HA 3.839 3.839 4.080 -0.241 RESID 104 (E): CA 56.563 56.563 58.590 -2.027 RESID 104 (E): CB 26.400 26.400 28.529 -2.129 RESID 104 (E): H 7.786 7.786 7.701 0.085 RESID 105 (L): N 121.545 121.545 120.516 1.029 RESID 105 (L): HA 3.902 3.902 3.874 0.028 RESID 105 (L): CA 55.732 55.732 57.391 -1.659 RESID 105 (L): CB 40.209 40.209 41.530 -1.321 RESID 105 (L): H 8.240 8.240 7.691 0.549 RESID 106 (R): N 118.625 118.625 116.436 2.189 RESID 106 (R): HA 3.839 3.839 4.016 -0.177 RESID 106 (R): CA 57.345 57.345 59.077 -1.732 RESID 106 (R): CB 30.390 30.390 29.431 0.959 RESID 106 (R): H 8.761 8.761 8.010 0.751 RESID 107 (H): N 119.052 119.052 117.954 1.098 RESID 107 (H): HA 3.902 3.902 4.385 -0.483 RESID 107 (H): CA 56.807 56.807 59.529 -2.722 RESID 107 (H): CB 27.198 27.198 30.930 -3.732 RESID 107 (H): H 7.946 7.946 7.394 0.551 RESID 108 (V): N 119.160 119.160 119.573 -0.413 RESID 108 (V): HA 3.442 3.442 3.777 -0.335 RESID 108 (V): CA 64.285 64.285 66.191 -1.906 RESID 108 (V): CB 28.908 28.908 31.865 -2.957 RESID 108 (V): H 7.736 7.736 8.865 -1.129 RESID 109 (M): N 115.333 115.333 118.852 -3.519 RESID 109 (M): HA 4.139 4.139 4.087 0.052 RESID 109 (M): CA 54.686 54.686 57.323 -2.637 RESID 109 (M): CB 29.706 29.706 30.988 -1.282 RESID 109 (M): H 8.074 8.074 7.919 0.155 RESID 110 (T): N 116.714 116.714 114.901 1.813 RESID 110 (T): HA 3.935 3.935 4.164 -0.229 RESID 110 (T): CA 63.845 63.845 65.819 -1.974 RESID 110 (T): CB 66.072 66.072 68.365 -2.293 RESID 110 (T): H 8.515 8.515 7.699 0.816 RESID 111 (N): N 123.784 123.784 119.789 3.995 RESID 111 (N): HA 4.242 4.242 4.578 -0.336 RESID 111 (N): CA 53.093 53.093 55.160 -2.067 RESID 111 (N): CB 35.292 35.292 38.630 -3.338 RESID 111 (N): H 7.890 7.890 7.647 0.243 RESID 112 (L): N 118.227 118.227 114.922 3.305 RESID 112 (L): HA 4.115 4.115 4.241 -0.126 RESID 112 (L): CA 52.653 52.653 55.133 -2.480 RESID 112 (L): CB 39.738 39.738 40.962 -1.224 RESID 112 (L): H 7.621 7.621 7.199 0.422 RESID 113 (G): N 106.787 106.787 105.243 1.544 RESID 113 (G): CA 42.536 42.536 44.917 -2.381 RESID 113 (G): H 7.701 7.701 7.533 0.168 RESID 114 (E): N 120.288 120.288 119.106 1.182 RESID 114 (E): HA 4.242 4.242 4.503 -0.261 RESID 114 (E): CA 52.067 52.067 53.785 -1.718 RESID 114 (E): CB 26.616 26.616 30.193 -3.577 RESID 114 (E): H 7.864 7.864 7.643 0.221 RESID 115 (K): N 124.987 124.987 125.887 -0.900 RESID 115 (K): HA 4.223 4.223 4.227 -0.004 RESID 115 (K): CA 52.848 52.848 56.389 -3.541 RESID 115 (K): CB 30.957 30.957 31.369 -0.412 RESID 115 (K): H 8.491 8.491 8.442 0.049 RESID 116 (L): N 124.912 124.912 122.777 2.135 RESID 116 (L): HA 4.712 4.712 4.713 -0.001 RESID 116 (L): CA 51.089 51.089 53.057 -1.968 RESID 116 (L): CB 42.588 42.588 43.965 -1.377 RESID 116 (L): H 7.978 7.978 7.850 0.128 RESID 117 (T): N 114.220 114.220 114.826 -0.606 RESID 117 (T): HA 4.302 4.302 4.276 0.026 RESID 117 (T): CA 57.834 57.834 60.705 -2.871 RESID 117 (T): CB 68.580 68.580 70.489 -1.909 RESID 117 (T): H 9.093 9.093 8.159 0.934 RESID 118 (D): N 120.925 120.925 120.652 0.273 RESID 118 (D): HA 4.058 4.058 4.240 -0.182 RESID 118 (D): CA 55.243 55.243 58.222 -2.979 RESID 118 (D): CB 37.002 37.002 40.922 -3.920 RESID 118 (D): H 8.764 8.764 8.632 0.132 RESID 119 (E): N 119.395 119.395 118.029 1.366 RESID 119 (E): HA 3.927 3.927 3.952 -0.025 RESID 119 (E): CA 57.149 57.149 59.285 -2.135 RESID 119 (E): CB 25.931 25.931 28.890 -2.959 RESID 119 (E): H 8.509 8.509 8.669 -0.160 RESID 120 (E): N 119.909 119.909 118.807 1.102 RESID 120 (E): HA 3.896 3.896 4.192 -0.296 RESID 120 (E): CA 56.319 56.319 58.660 -2.341 RESID 120 (E): CB 25.830 25.830 29.798 -3.968 RESID 120 (E): H 7.585 7.585 7.690 -0.105 RESID 121 (V): N 122.092 122.092 117.116 4.976 RESID 121 (V): HA 3.442 3.442 3.877 -0.435 RESID 121 (V): CA 64.090 64.090 65.474 -1.384 RESID 121 (V): CB 28.680 28.680 30.896 -2.216 RESID 121 (V): H 7.849 7.849 7.165 0.684 RESID 122 (D): N 120.167 120.167 121.427 -1.260 RESID 122 (D): HA 4.157 4.157 4.318 -0.161 RESID 122 (D): CA 54.901 54.901 58.471 -3.570 RESID 122 (D): CB 37.572 37.572 40.910 -3.338 RESID 122 (D): H 7.912 7.912 8.809 -0.897 RESID 123 (E): N 119.087 119.087 118.859 0.228 RESID 123 (E): HA 3.896 3.896 4.105 -0.209 RESID 123 (E): CA 56.612 56.612 58.959 -2.348 RESID 123 (E): CB 26.172 26.172 29.653 -3.481 RESID 123 (E): H 7.839 7.839 7.689 0.150 RESID 124 (M): N 118.897 118.897 118.124 0.773 RESID 124 (M): HA 3.867 3.867 4.247 -0.380 RESID 124 (M): CA 56.905 56.905 59.189 -2.284 RESID 124 (M): CB 29.250 29.250 33.239 -3.989 RESID 124 (M): H 7.433 7.433 7.456 -0.023 RESID 125 (I): N 118.001 118.001 115.488 2.513 RESID 125 (I): HA 3.380 3.380 4.002 -0.622 RESID 125 (I): CA 60.131 60.131 64.130 -3.999 RESID 125 (I): CB 33.240 33.240 37.721 -4.481 RESID 125 (I): H 7.658 7.658 8.538 -0.880 RESID 126 (R): N 117.720 117.720 119.370 -1.650 RESID 126 (R): HA 3.883 3.883 4.122 -0.239 RESID 126 (R): CA 56.673 56.673 58.606 -1.933 RESID 126 (R): CB 29.478 29.478 29.752 -0.274 RESID 126 (R): H 7.974 7.974 8.288 -0.314 RESID 127 (E): N 117.050 117.050 117.118 -0.068 RESID 127 (E): HA 3.967 3.967 4.234 -0.267 RESID 127 (E): CA 56.319 56.319 58.252 -1.933 RESID 127 (E): CB 26.286 26.286 29.673 -3.387 RESID 127 (E): H 7.635 7.635 7.634 0.001 RESID 128 (A): N 116.966 116.966 120.320 -3.354 RESID 128 (A): HA 4.500 4.500 4.402 0.098 RESID 128 (A): CA 48.205 48.205 52.011 -3.805 RESID 128 (A): CB 20.105 20.105 20.250 -0.145 RESID 128 (A): H 7.155 7.155 7.298 -0.143 RESID 129 (D): N 118.033 118.033 118.965 -0.932 RESID 129 (D): HA 4.351 4.351 4.884 -0.533 RESID 129 (D): CA 51.822 51.822 53.193 -1.371 RESID 129 (D): CB 37.686 37.686 42.452 -4.766 RESID 129 (D): H 7.806 7.806 7.647 0.159 RESID 130 (I): N 127.927 127.927 122.429 5.498 RESID 130 (I): HA 3.797 3.797 4.103 -0.306 RESID 130 (I): CA 60.522 60.522 63.068 -2.546 RESID 130 (I): CB 36.090 36.090 38.096 -2.006 RESID 130 (I): H 8.115 8.115 8.468 -0.353 RESID 131 (D): N 116.634 116.634 119.240 -2.606 RESID 131 (D): HA 4.343 4.343 4.654 -0.311 RESID 131 (D): CA 51.187 51.187 53.319 -2.132 RESID 131 (D): CB 37.468 37.468 40.756 -3.288 RESID 131 (D): H 8.202 8.202 8.114 0.088 RESID 132 (G): N 108.586 108.586 108.477 0.109 RESID 132 (G): CA 44.638 44.638 45.965 -1.327 RESID 132 (G): H 7.535 7.535 7.479 0.056 RESID 133 (D): N 120.377 120.377 118.231 2.146 RESID 133 (D): HA 4.351 4.351 4.593 -0.242 RESID 133 (D): CA 50.942 50.942 53.778 -2.836 RESID 133 (D): CB 37.458 37.458 41.299 -3.841 RESID 133 (D): H 8.215 8.215 8.650 -0.435 RESID 134 (G): N 112.226 112.226 106.218 6.008 RESID 134 (G): CA 43.122 43.122 45.198 -2.076 RESID 134 (G): H 9.971 9.971 8.407 1.564 RESID 135 (Q): N 115.229 115.229 117.138 -1.909 RESID 135 (Q): HA 4.131 4.131 4.862 -0.731 RESID 135 (Q): CA 50.454 50.454 54.485 -4.031 RESID 135 (Q): CB 30.614 30.614 34.139 -3.525 RESID 135 (Q): H 7.835 7.835 7.886 -0.051 RESID 136 (V): N 125.238 125.238 121.275 3.963 RESID 136 (V): HA 5.096 5.096 4.450 0.646 RESID 136 (V): CA 58.713 58.713 60.348 -1.635 RESID 136 (V): CB 31.416 31.416 32.876 -1.460 RESID 136 (V): H 8.958 8.958 8.968 -0.010 RESID 137 (N): N 129.058 129.058 125.838 3.220 RESID 137 (N): HA 5.226 5.226 4.905 0.321 RESID 137 (N): CA 48.352 48.352 52.259 -3.907 RESID 137 (N): CB 35.640 35.640 39.153 -3.513 RESID 137 (N): H 9.435 9.435 8.648 0.787 RESID 138 (Y): N 118.627 118.627 118.342 0.285 RESID 138 (Y): HA 3.192 3.192 4.193 -1.001 RESID 138 (Y): CA 59.669 59.669 61.117 -1.448 RESID 138 (Y): CB 37.572 37.572 37.567 0.005 RESID 138 (Y): H 8.146 8.146 7.663 0.483 RESID 139 (E): N 118.701 118.701 119.087 -0.386 RESID 139 (E): HA 3.511 3.511 3.906 -0.395 RESID 139 (E): CA 57.540 57.540 59.475 -1.935 RESID 139 (E): CB 26.274 26.274 28.581 -2.307 RESID 139 (E): H 7.974 7.974 7.947 0.027 RESID 140 (E): N 119.774 119.774 118.574 1.200 RESID 140 (E): HA 3.911 3.911 4.212 -0.301 RESID 140 (E): CA 56.025 56.025 58.252 -2.227 RESID 140 (E): CB 26.274 26.274 29.759 -3.485 RESID 140 (E): H 8.676 8.676 7.836 0.840 RESID 141 (F): N 124.074 124.074 120.530 3.544 RESID 141 (F): HA 3.647 3.647 4.219 -0.572 RESID 141 (F): CA 59.447 59.447 60.793 -1.346 RESID 141 (F): CB 37.686 37.686 39.341 -1.655 RESID 141 (F): H 8.507 8.507 7.612 0.895 RESID 142 (V): N 119.203 119.203 115.654 3.549 RESID 142 (V): HA 2.958 2.958 3.487 -0.529 RESID 142 (V): CA 64.432 64.432 65.665 -1.234 RESID 142 (V): CB 28.908 28.908 30.590 -1.682 RESID 142 (V): H 8.639 8.639 7.397 1.242 RESID 143 (Q): N 120.173 120.173 119.571 0.602 RESID 143 (Q): HA 3.671 3.671 4.014 -0.343 RESID 143 (Q): CA 56.514 56.514 58.814 -2.300 RESID 143 (Q): CB 25.246 25.246 28.083 -2.837 RESID 143 (Q): H 7.818 7.818 7.736 0.082 RESID 144 (M): N 118.573 118.573 117.928 0.645 RESID 144 (M): HA 3.882 3.882 4.234 -0.351 RESID 144 (M): CA 55.683 55.683 58.230 -2.547 RESID 144 (M): CB 28.110 28.110 32.195 -4.085 RESID 144 (M): H 7.403 7.403 7.368 0.035 RESID 145 (M): N 114.053 114.053 116.896 -2.843 RESID 145 (M): HA 3.940 3.940 4.217 -0.277 RESID 145 (M): CA 53.630 53.630 58.307 -4.677 RESID 145 (M): CB 29.592 29.592 32.940 -3.348 RESID 145 (M): H 7.534 7.534 7.535 -0.001 RESID 146 (T): N 109.275 109.275 114.428 -5.153 RESID 146 (T): HA 4.175 4.175 4.032 0.143 RESID 146 (T): CA 59.251 59.251 64.349 -5.098 RESID 146 (T): CB 67.896 67.896 69.053 -1.157 RESID 146 (T): H 7.554 7.554 7.806 -0.252 RESID 147 (A): N 126.913 126.913 122.719 4.194 RESID 147 (A): HA 4.117 4.117 4.512 -0.395 RESID 147 (A): CA 50.307 50.307 51.054 -0.747 RESID 147 (A): CB 16.336 16.336 19.904 -3.568 RESID 147 (A): H 7.406 7.406 7.291 0.115 N HA C CA CB H RESID 3 (Q): -0.883 -0.449 ----- -2.386 -0.196 -0.232 RESID 4 (L): 1.094 -0.564 ----- -4.269 -2.530 -0.588 RESID 5 (T): 0.360 -0.565 ----- -6.087 -0.605 0.787 RESID 6 (E): -0.724 -0.305 ----- -2.181 -0.421 0.160 RESID 7 (E): 3.298 -0.320 ----- -0.543 -2.709 0.361 RESID 8 (Q): 2.204 -0.313 ----- -2.231 -3.291 0.069 RESID 9 (I): 7.554 -1.043 ----- 1.971 -3.244 0.759 RESID 10 (A): -4.232 -0.132 ----- -2.413 -3.338 -0.609 RESID 11 (E): 1.000 -0.455 ----- -0.688 -2.890 -0.799 RESID 12 (F): -0.662 0.430 ----- -5.174 -4.534 0.289 RESID 13 (K): 4.306 -0.647 ----- -1.291 -2.546 1.053 RESID 14 (E): 1.803 -0.496 ----- -1.626 -3.595 -0.504 RESID 15 (A): 0.053 -0.353 ----- -1.858 -3.782 -0.016 RESID 16 (F): -0.123 -1.116 ----- -1.024 -2.416 0.190 RESID 17 (S): -1.527 -0.629 ----- -1.349 -2.202 -0.846 RESID 18 (L): 0.456 -0.094 ----- -2.115 -2.178 -0.111 RESID 19 (F): -3.232 -0.388 ----- -2.418 -5.926 -0.229 RESID 20 (D): -3.198 0.135 ----- -4.606 -2.158 -0.000 RESID 21 (K): 2.343 -0.315 ----- -1.835 -2.554 -0.467 RESID 22 (D): -3.798 -0.277 ----- -4.856 -4.787 0.007 RESID 23 (G): 0.896 ----- ----- -1.825 ----- -0.280 RESID 24 (D): -0.183 -0.399 ----- -2.772 -3.405 -0.177 RESID 25 (G): 6.325 ----- ----- -2.559 ----- 2.407 RESID 26 (T): 2.985 -0.061 ----- -3.129 -1.682 0.376 RESID 27 (I): 6.136 -0.632 ----- -1.116 -4.173 1.687 RESID 28 (T): -1.245 0.274 ----- -6.531 0.197 -0.220 RESID 29 (T): -6.075 -0.423 ----- -1.513 -3.172 0.383 RESID 30 (K): 3.347 -0.158 ----- -2.427 -2.433 -0.706 RESID 31 (E): 3.977 -0.345 ----- -1.586 -3.742 0.201 RESID 32 (L): -0.195 -0.236 ----- -1.770 -1.404 0.956 RESID 33 (G): -1.646 ----- ----- -0.321 ----- 0.556 RESID 34 (T): 1.098 -0.448 ----- 1.496 -2.228 0.219 RESID 35 (V): 0.342 ----- ----- ----- ----- -0.191 RESID 36 (M): -0.157 -0.455 ----- -1.359 -3.005 0.356 RESID 37 (R): -1.939 0.486 ----- -0.944 -1.621 -0.096 RESID 38 (S): 5.058 -0.456 ----- 0.012 2.070 -0.549 RESID 39 (L): -3.291 -0.263 ----- -3.981 -2.437 -0.642 RESID 40 (G): -1.031 ----- ----- -2.793 ----- -0.540 RESID 41 (Q): -1.114 -0.197 ----- -3.385 -0.332 -0.306 RESID 42 (N): -1.785 -0.062 ----- -2.212 -3.317 0.127 RESID 43 (P): ----- 0.119 ----- ----- ----- ----- RESID 44 (T): -5.981 -0.192 ----- -2.986 -0.217 0.397 RESID 45 (E): -7.082 -0.038 ----- -2.576 -3.162 0.220 RESID 46 (A): 1.876 -0.268 ----- -1.530 -3.237 -0.207 RESID 47 (E): -1.125 -0.285 ----- -2.713 -3.404 0.138 RESID 48 (L): 4.179 -0.228 ----- -2.700 0.353 0.359 RESID 49 (Q): -1.413 -0.210 ----- -3.148 -0.749 0.106 RESID 50 (D): 0.296 -0.333 ----- -2.022 -3.287 0.290 RESID 51 (M): 1.287 -0.611 ----- -0.006 -4.508 0.010 RESID 52 (I): -2.788 -0.518 ----- -2.278 -2.458 -1.376 RESID 53 (N): -0.232 -0.317 ----- -2.917 -3.475 0.731 RESID 54 (E): -0.331 -0.413 ----- -2.052 -4.077 -0.673 RESID 55 (V): -2.197 -0.032 ----- -3.655 -1.652 -0.687 RESID 56 (D): -0.635 -0.287 ----- -2.027 -1.642 -0.370 RESID 57 (A): 7.572 -0.085 ----- -3.247 -2.243 0.598 RESID 58 (D): -3.169 -0.233 ----- -2.997 -4.339 -0.228 RESID 59 (G): -0.831 ----- ----- -1.726 ----- -0.391 RESID 60 (N): -3.074 -0.229 ----- -3.635 -2.400 -0.613 RESID 61 (G): 5.547 ----- ----- -3.631 ----- 1.747 RESID 62 (T): -3.453 -0.088 ----- -4.349 ----- 0.207 RESID 63 (I): 3.233 0.642 ----- -2.072 -4.311 0.639 RESID 64 (D): 6.315 -0.094 ----- -2.697 -6.807 0.118 RESID 65 (F): -0.721 -0.014 ----- -2.304 -4.463 0.033 RESID 67 (E): 0.985 -0.212 ----- -1.469 -2.377 -0.874 RESID 68 (F): 2.668 -0.467 ----- -2.191 -1.819 1.329 RESID 69 (L): 1.036 -0.850 ----- -1.857 -3.441 0.651 RESID 70 (T): 3.993 -0.411 ----- -1.363 -3.056 -0.388 RESID 71 (M): 0.473 -0.350 ----- -1.637 -2.024 0.265 RESID 72 (M): -1.298 -0.471 ----- -4.598 -3.612 0.423 RESID 73 (A): -1.304 -0.183 ----- -2.856 -2.550 0.574 RESID 74 (R): -2.643 -0.165 ----- -2.851 -2.288 -0.450 RESID 75 (K): -0.563 -0.289 ----- -4.067 -6.191 -0.081 RESID 76 (M): -2.441 -0.167 ----- -0.878 -2.130 0.180 RESID 77 (K): -2.976 -0.210 ----- -1.611 -0.808 0.030 RESID 78 (D): 0.300 -0.114 ----- -2.866 ----- -0.175 RESID 79 (T): 2.311 -0.173 ----- -2.594 -2.213 -0.160 RESID 80 (D): 0.850 -0.339 ----- -3.883 -4.930 -0.129 RESID 81 (S): 1.686 -0.188 ----- -3.865 -3.029 -0.356 RESID 82 (E): 0.415 -0.057 ----- -3.220 0.519 -0.563 RESID 83 (E): 1.846 -0.232 ----- -2.780 0.054 -0.851 RESID 84 (E): -0.688 -0.459 ----- -1.631 -3.803 0.487 RESID 85 (I): -0.109 -0.318 ----- -0.813 -3.896 -0.160 RESID 86 (R): 2.513 -0.248 ----- -2.110 -3.228 -0.303 RESID 87 (E): -0.770 -0.338 ----- -1.527 -3.438 0.285 RESID 88 (A): -0.156 -0.696 ----- -0.462 -4.853 0.240 RESID 89 (F): -3.989 -0.960 ----- -1.292 -3.060 -0.043 RESID 90 (R): -1.629 -0.083 ----- -1.098 -1.678 -0.161 RESID 91 (V): 1.061 -0.694 ----- -1.569 -3.024 -0.082 RESID 92 (F): -6.582 -0.475 ----- -1.476 -1.150 -0.699 RESID 93 (D): -1.966 -0.008 ----- -3.603 -5.594 -0.273 RESID 94 (K): 0.423 -0.393 ----- -2.317 -0.793 -0.880 RESID 95 (D): -2.072 -0.282 ----- -4.822 -7.338 0.071 RESID 96 (G): 0.710 ----- ----- -0.735 ----- -0.655 RESID 97 (N): 0.456 -0.381 ----- -2.845 -3.670 0.412 RESID 98 (G): 5.153 ----- ----- -3.672 ----- 1.886 RESID 99 (Y): -2.427 -0.054 ----- -3.112 -1.779 -0.115 RESID 100 (I): 4.815 -0.176 ----- -1.578 -2.887 1.036 RESID 101 (S): 1.465 0.344 ----- -5.773 0.020 0.578 RESID 102 (A): -4.797 -0.416 ----- -2.078 -4.034 0.533 RESID 103 (A): -0.922 -0.367 ----- -0.143 -2.555 -0.169 RESID 104 (E): 0.175 -0.241 ----- -2.027 -2.129 0.085 RESID 105 (L): 1.029 0.028 ----- -1.659 -1.321 0.549 RESID 106 (R): 2.189 -0.177 ----- -1.732 0.959 0.751 RESID 107 (H): 1.098 -0.483 ----- -2.722 -3.732 0.551 RESID 108 (V): -0.413 -0.335 ----- -1.906 -2.957 -1.129 RESID 109 (M): -3.519 0.052 ----- -2.637 -1.282 0.155 RESID 110 (T): 1.813 -0.229 ----- -1.974 -2.293 0.816 RESID 111 (N): 3.995 -0.336 ----- -2.067 -3.338 0.243 RESID 112 (L): 3.305 -0.126 ----- -2.480 -1.224 0.422 RESID 113 (G): 1.544 ----- ----- -2.381 ----- 0.168 RESID 114 (E): 1.182 -0.261 ----- -1.718 -3.577 0.221 RESID 115 (K): -0.900 -0.004 ----- -3.541 -0.412 0.049 RESID 116 (L): 2.135 -0.001 ----- -1.968 -1.377 0.128 RESID 117 (T): -0.606 0.026 ----- -2.871 -1.909 0.934 RESID 118 (D): 0.273 -0.182 ----- -2.979 -3.920 0.132 RESID 119 (E): 1.366 -0.025 ----- -2.135 -2.959 -0.160 RESID 120 (E): 1.102 -0.296 ----- -2.341 -3.968 -0.105 RESID 121 (V): 4.976 -0.435 ----- -1.384 -2.216 0.684 RESID 122 (D): -1.260 -0.161 ----- -3.570 -3.338 -0.897 RESID 123 (E): 0.228 -0.209 ----- -2.348 -3.481 0.150 RESID 124 (M): 0.773 -0.380 ----- -2.284 -3.989 -0.023 RESID 125 (I): 2.513 -0.622 ----- -3.999 -4.481 -0.880 RESID 126 (R): -1.650 -0.239 ----- -1.933 -0.274 -0.314 RESID 127 (E): -0.068 -0.267 ----- -1.933 -3.387 0.001 RESID 128 (A): -3.354 0.098 ----- -3.805 -0.145 -0.143 RESID 129 (D): -0.932 -0.533 ----- -1.371 -4.766 0.159 RESID 130 (I): 5.498 -0.306 ----- -2.546 -2.006 -0.353 RESID 131 (D): -2.606 -0.311 ----- -2.132 -3.288 0.088 RESID 132 (G): 0.109 ----- ----- -1.327 ----- 0.056 RESID 133 (D): 2.146 -0.242 ----- -2.836 -3.841 -0.435 RESID 134 (G): 6.008 ----- ----- -2.076 ----- 1.564 RESID 135 (Q): -1.909 -0.731 ----- -4.031 -3.525 -0.051 RESID 136 (V): 3.963 0.646 ----- -1.635 -1.460 -0.010 RESID 137 (N): 3.220 0.321 ----- -3.907 -3.513 0.787 RESID 138 (Y): 0.285 -1.001 ----- -1.448 0.005 0.483 RESID 139 (E): -0.386 -0.395 ----- -1.935 -2.307 0.027 RESID 140 (E): 1.200 -0.301 ----- -2.227 -3.485 0.840 RESID 141 (F): 3.544 -0.572 ----- -1.346 -1.655 0.895 RESID 142 (V): 3.549 -0.529 ----- -1.234 -1.682 1.242 RESID 143 (Q): 0.602 -0.343 ----- -2.300 -2.837 0.082 RESID 144 (M): 0.645 -0.351 ----- -2.547 -4.085 0.035 RESID 145 (M): -2.843 -0.277 ----- -4.677 -3.348 -0.001 RESID 146 (T): -5.153 0.143 ----- -5.098 -1.157 -0.252 RESID 147 (A): 4.194 -0.395 ----- -0.747 -3.568 0.115 DATA CS_STAT_INFO N RMS: 2.867 ppm Count: 144 Average Difference: -0.334 +/- 2.857 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 155 Average Difference: 0.220 +/- 0.317 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: 2.692 ppm Count: 143 Average Difference: 2.362 +/- 1.298 ppm DATA CS_STAT_INFO CB RMS: 3.079 ppm Count: 129 Average Difference: 2.656 +/- 1.564 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 144 Average Difference: -0.090 +/- 0.597 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.378 120.378 121.929 -1.551 RESID 2 (D): HA 4.585 4.585 4.817 -0.232 RESID 2 (D): CA 51.960 51.960 53.841 -1.881 RESID 2 (D): H 8.506 8.506 8.373 0.133 RESID 3 (Q): N 119.707 119.707 120.186 -0.479 RESID 3 (Q): HA 4.212 4.212 4.699 -0.487 RESID 3 (Q): CA 52.735 52.735 55.180 -2.445 RESID 3 (Q): CB 31.074 31.074 32.093 -1.019 RESID 3 (Q): H 8.208 8.208 8.593 -0.385 RESID 4 (L): N 123.069 123.069 122.580 0.489 RESID 4 (L): HA 4.140 4.140 4.588 -0.448 RESID 4 (L): CA 51.658 51.658 55.379 -3.721 RESID 4 (L): CB 39.624 39.624 42.306 -2.682 RESID 4 (L): H 8.181 8.181 8.652 -0.471 RESID 5 (T): N 112.909 112.909 113.278 -0.369 RESID 5 (T): HA 4.322 4.322 4.296 0.026 RESID 5 (T): CA 57.687 57.687 64.804 -7.117 RESID 5 (T): CB 68.580 68.580 68.636 -0.056 RESID 5 (T): H 8.607 8.607 7.914 0.693 RESID 6 (E): N 120.224 120.224 122.135 -1.911 RESID 6 (E): HA 3.825 3.825 4.103 -0.278 RESID 6 (E): CA 57.247 57.247 59.885 -2.638 RESID 6 (E): CB 29.136 29.136 29.358 -0.222 RESID 6 (E): H 8.877 8.877 8.447 0.430 RESID 7 (E): N 119.350 119.350 116.581 2.769 RESID 7 (E): HA 3.917 3.917 4.160 -0.243 RESID 7 (E): CA 57.198 57.198 58.269 -1.071 RESID 7 (E): CB 26.274 26.274 29.487 -3.213 RESID 7 (E): H 8.524 8.524 8.488 0.036 RESID 8 (Q): N 119.917 119.917 117.330 2.587 RESID 8 (Q): HA 3.903 3.903 4.273 -0.370 RESID 8 (Q): CA 55.976 55.976 57.951 -1.975 RESID 8 (Q): CB 26.400 26.400 30.197 -3.797 RESID 8 (Q): H 7.603 7.603 8.063 -0.460 RESID 9 (I): N 119.503 119.503 113.494 6.009 RESID 9 (I): HA 3.639 3.639 4.786 -1.147 RESID 9 (I): CA 63.796 63.796 59.675 4.121 RESID 9 (I): CB 35.178 35.178 37.103 -1.925 RESID 9 (I): H 8.260 8.260 7.662 0.598 RESID 10 (A): N 121.044 121.044 128.387 -7.343 RESID 10 (A): HA 3.961 3.961 4.286 -0.325 RESID 10 (A): CA 52.702 52.702 52.942 -0.240 RESID 10 (A): CB 15.114 15.114 20.079 -4.965 RESID 10 (A): H 7.840 7.840 8.199 -0.359 RESID 11 (E): N 119.113 119.113 120.858 -1.745 RESID 11 (E): HA 3.908 3.908 4.313 -0.405 RESID 11 (E): CA 56.563 56.563 57.871 -1.308 RESID 11 (E): CB 26.400 26.400 29.769 -3.369 RESID 11 (E): H 7.635 7.635 8.186 -0.551 RESID 12 (F): N 119.574 119.574 116.581 2.993 RESID 12 (F): HA 4.786 4.786 4.466 0.320 RESID 12 (F): CA 56.954 56.954 59.709 -2.755 RESID 12 (F): CB 35.064 35.064 38.184 -3.120 RESID 12 (F): H 8.441 8.441 7.827 0.614 RESID 13 (K): N 123.454 123.454 119.645 3.809 RESID 13 (K): HA 3.903 3.903 4.233 -0.330 RESID 13 (K): CA 57.296 57.296 57.565 -0.269 RESID 13 (K): CB 29.592 29.592 31.686 -2.094 RESID 13 (K): H 9.103 9.103 6.886 2.217 RESID 14 (E): N 119.525 119.525 117.502 2.023 RESID 14 (E): HA 3.911 3.911 4.302 -0.391 RESID 14 (E): CA 56.465 56.465 57.554 -1.089 RESID 14 (E): CB 26.502 26.502 30.034 -3.532 RESID 14 (E): H 7.667 7.667 7.996 -0.329 RESID 15 (A): N 121.983 121.983 122.594 -0.611 RESID 15 (A): HA 3.961 3.961 4.288 -0.327 RESID 15 (A): CA 52.751 52.751 54.835 -2.084 RESID 15 (A): CB 15.228 15.228 19.162 -3.933 RESID 15 (A): H 7.816 7.816 7.959 -0.143 RESID 16 (F): N 118.874 118.874 119.535 -0.661 RESID 16 (F): HA 3.095 3.095 4.354 -1.259 RESID 16 (F): CA 59.544 59.544 60.433 -0.889 RESID 16 (F): CB 36.774 36.774 39.291 -2.517 RESID 16 (F): H 8.764 8.764 8.613 0.151 RESID 17 (S): N 111.578 111.578 112.740 -1.162 RESID 17 (S): HA 3.979 3.979 4.230 -0.251 RESID 17 (S): CA 58.567 58.567 60.420 -1.853 RESID 17 (S): CB 60.600 60.600 63.097 -2.497 RESID 17 (S): H 7.825 7.825 8.629 -0.804 RESID 18 (L): N 121.167 121.167 120.829 0.338 RESID 18 (L): HA 3.947 3.947 3.987 -0.040 RESID 18 (L): CA 54.608 54.608 57.322 -2.714 RESID 18 (L): CB 39.638 39.638 42.154 -2.516 RESID 18 (L): H 7.240 7.240 7.463 -0.223 RESID 19 (F): N 114.405 114.405 115.338 -0.933 RESID 19 (F): HA 3.911 3.911 4.761 -0.850 RESID 19 (F): CA 57.247 57.247 59.365 -2.118 RESID 19 (F): CB 33.810 33.810 40.115 -6.305 RESID 19 (F): H 7.090 7.090 7.459 -0.369 RESID 20 (D): N 115.823 115.823 120.083 -4.260 RESID 20 (D): HA 4.476 4.476 4.558 -0.082 RESID 20 (D): CA 49.476 49.476 54.617 -5.141 RESID 20 (D): CB 36.782 36.782 38.957 -2.175 RESID 20 (D): H 7.662 7.662 7.832 -0.170 RESID 21 (K): N 124.906 124.906 123.258 1.648 RESID 21 (K): HA 3.786 3.786 4.125 -0.339 RESID 21 (K): CA 56.025 56.025 58.070 -2.045 RESID 21 (K): CB 29.700 29.700 32.348 -2.648 RESID 21 (K): H 7.539 7.539 8.039 -0.500 RESID 22 (D): N 113.550 113.550 118.153 -4.603 RESID 22 (D): HA 4.431 4.431 4.640 -0.209 RESID 22 (D): CA 49.965 49.965 55.504 -5.539 RESID 22 (D): CB 36.774 36.774 41.638 -4.864 RESID 22 (D): H 7.965 7.965 7.568 0.397 RESID 23 (G): N 109.354 109.354 107.413 1.941 RESID 23 (G): CA 44.442 44.442 46.026 -1.584 RESID 23 (G): H 7.606 7.606 8.651 -1.045 RESID 24 (D): N 120.643 120.643 121.072 -0.429 RESID 24 (D): HA 4.355 4.355 4.755 -0.400 RESID 24 (D): CA 51.040 51.040 54.316 -3.276 RESID 24 (D): CB 37.686 37.686 41.184 -3.498 RESID 24 (D): H 8.266 8.266 8.480 -0.214 RESID 25 (G): N 113.205 113.205 107.290 5.915 RESID 25 (G): CA 42.683 42.683 45.264 -2.581 RESID 25 (G): H 10.545 10.545 8.163 2.382 RESID 26 (T): N 112.852 112.852 109.098 3.754 RESID 26 (T): HA 5.170 5.170 5.673 -0.503 RESID 26 (T): CA 56.954 56.954 59.077 -2.123 RESID 26 (T): CB 69.948 69.948 72.125 -2.177 RESID 26 (T): H 8.020 8.020 7.501 0.519 RESID 27 (I): N 127.005 127.005 118.165 8.840 RESID 27 (I): HA 3.827 3.827 4.590 -0.763 RESID 27 (I): CA 57.931 57.931 59.487 -1.556 RESID 27 (I): CB 37.230 37.230 40.077 -2.847 RESID 27 (I): H 9.689 9.689 7.864 1.825 RESID 28 (T): N 116.439 116.439 119.167 -2.728 RESID 28 (T): HA 4.642 4.642 4.298 0.344 RESID 28 (T): CA 56.612 56.612 62.370 -5.758 RESID 28 (T): CB 69.606 69.606 69.476 0.130 RESID 28 (T): H 8.275 8.275 8.435 -0.160 RESID 29 (T): N 113.287 113.287 114.868 -1.581 RESID 29 (T): HA 3.635 3.635 4.227 -0.592 RESID 29 (T): CA 63.845 63.845 63.327 0.519 RESID 29 (T): CB 65.616 65.616 68.969 -3.353 RESID 29 (T): H 9.054 9.054 8.481 0.573 RESID 30 (K): N 121.230 121.230 121.812 -0.582 RESID 30 (K): HA 3.903 3.903 4.199 -0.296 RESID 30 (K): CA 56.465 56.465 58.697 -2.232 RESID 30 (K): CB 29.700 29.700 32.580 -2.880 RESID 30 (K): H 7.578 7.578 7.970 -0.392 RESID 31 (E): N 122.002 122.002 118.056 3.946 RESID 31 (E): HA 3.863 3.863 4.271 -0.408 RESID 31 (E): CA 57.149 57.149 57.373 -0.224 RESID 31 (E): CB 26.058 26.058 28.039 -1.981 RESID 31 (E): H 7.712 7.712 8.336 -0.624 RESID 32 (L): N 119.130 119.130 117.686 1.444 RESID 32 (L): HA 3.925 3.925 4.144 -0.219 RESID 32 (L): CA 55.529 55.529 56.187 -0.658 RESID 32 (L): CB 39.981 39.981 40.236 -0.255 RESID 32 (L): H 8.509 8.509 7.677 0.832 RESID 33 (G): N 103.747 103.747 104.902 -1.155 RESID 33 (G): CA 45.664 45.664 45.577 0.087 RESID 33 (G): H 8.388 8.388 7.855 0.533 RESID 34 (T): N 117.487 117.487 114.999 2.488 RESID 34 (T): HA 3.795 3.795 4.305 -0.510 RESID 34 (T): CA 64.285 64.285 62.574 1.711 RESID 34 (T): CB 66.186 66.186 68.975 -2.789 RESID 34 (T): H 7.935 7.935 7.572 0.363 RESID 35 (V): N 120.287 120.287 121.192 -0.905 RESID 35 (V): H 7.089 7.089 7.800 -0.711 RESID 36 (M): N 117.816 117.816 116.281 1.535 RESID 36 (M): HA 3.911 3.911 4.210 -0.299 RESID 36 (M): CA 57.101 57.101 58.424 -1.323 RESID 36 (M): CB 29.929 29.929 33.025 -3.096 RESID 36 (M): H 8.318 8.318 7.659 0.659 RESID 37 (R): N 117.706 117.706 119.286 -1.580 RESID 37 (R): HA 4.698 4.698 4.198 0.500 RESID 37 (R): CA 56.172 56.172 57.585 -1.413 RESID 37 (R): CB 27.084 27.084 30.792 -3.708 RESID 37 (R): H 8.233 8.233 7.710 0.523 RESID 38 (S): N 118.974 118.974 110.463 8.511 RESID 38 (S): HA 4.187 4.187 4.118 0.069 RESID 38 (S): CA 59.251 59.251 60.108 -0.857 RESID 38 (S): CB 67.782 67.782 61.882 5.900 RESID 38 (S): H 7.874 7.874 8.968 -1.094 RESID 39 (L): N 118.835 118.835 122.766 -3.931 RESID 39 (L): HA 4.139 4.139 4.534 -0.395 RESID 39 (L): CA 51.333 51.333 54.804 -3.471 RESID 39 (L): CB 39.638 39.638 42.577 -2.939 RESID 39 (L): H 7.248 7.248 7.292 -0.044 RESID 40 (G): N 104.990 104.990 107.108 -2.118 RESID 40 (G): CA 42.878 42.878 45.760 -2.882 RESID 40 (G): H 7.471 7.471 8.520 -1.049 RESID 41 (Q): N 118.032 118.032 117.991 0.041 RESID 41 (Q): HA 4.370 4.370 4.538 -0.168 RESID 41 (Q): CA 51.187 51.187 54.616 -3.429 RESID 41 (Q): CB 30.618 30.618 30.838 -0.220 RESID 41 (Q): H 7.860 7.860 8.043 -0.183 RESID 42 (N): N 115.671 115.671 116.218 -0.547 RESID 42 (N): HA 5.094 5.094 5.096 -0.002 RESID 42 (N): CA 48.694 48.694 50.491 -1.797 RESID 42 (N): CB 36.554 36.554 39.734 -3.180 RESID 42 (N): H 8.561 8.561 8.374 0.187 RESID 43 (P): HA 4.711 4.711 4.631 0.080 RESID 44 (T): N 113.509 113.509 119.474 -5.965 RESID 44 (T): HA 4.321 4.321 4.365 -0.044 RESID 44 (T): CA 57.638 57.638 61.870 -4.232 RESID 44 (T): CB 68.466 68.466 68.334 0.132 RESID 44 (T): H 8.882 8.882 8.192 0.690 RESID 45 (E): N 120.506 120.506 127.435 -6.929 RESID 45 (E): HA 3.880 3.880 3.987 -0.107 RESID 45 (E): CA 57.101 57.101 59.190 -2.089 RESID 45 (E): CB 26.274 26.274 29.359 -3.085 RESID 45 (E): H 8.662 8.662 8.239 0.423 RESID 46 (A): N 120.586 120.586 122.228 -1.642 RESID 46 (A): HA 3.925 3.925 4.299 -0.374 RESID 46 (A): CA 52.311 52.311 54.365 -2.054 RESID 46 (A): CB 15.080 15.080 18.472 -3.392 RESID 46 (A): H 8.139 8.139 8.277 -0.138 RESID 47 (E): N 118.171 118.171 118.127 0.044 RESID 47 (E): HA 3.876 3.876 4.185 -0.309 RESID 47 (E): CA 56.270 56.270 57.640 -1.370 RESID 47 (E): CB 26.286 26.286 29.386 -3.100 RESID 47 (E): H 7.597 7.597 8.580 -0.983 RESID 48 (L): N 120.228 120.228 116.149 4.079 RESID 48 (L): HA 3.927 3.927 4.251 -0.324 RESID 48 (L): CA 55.048 55.048 57.690 -2.642 RESID 48 (L): CB 39.981 39.981 40.422 -0.441 RESID 48 (L): H 7.848 7.848 7.581 0.267 RESID 49 (Q): N 117.910 117.910 118.873 -0.963 RESID 49 (Q): HA 3.901 3.901 4.052 -0.151 RESID 49 (Q): CA 55.732 55.732 58.755 -3.023 RESID 49 (Q): CB 27.882 27.882 27.985 -0.103 RESID 49 (Q): H 8.037 8.037 8.310 -0.273 RESID 50 (D): N 119.284 119.284 116.015 3.269 RESID 50 (D): HA 4.157 4.157 4.550 -0.393 RESID 50 (D): CA 54.706 54.706 56.057 -1.351 RESID 50 (D): CB 37.572 37.572 41.243 -3.671 RESID 50 (D): H 8.010 8.010 8.075 -0.065 RESID 51 (M): N 119.245 119.245 118.701 0.544 RESID 51 (M): HA 3.923 3.923 4.498 -0.575 RESID 51 (M): CA 56.563 56.563 56.791 -0.228 RESID 51 (M): CB 29.478 29.478 34.348 -4.870 RESID 51 (M): H 7.614 7.614 7.686 -0.072 RESID 52 (I): N 117.584 117.584 119.910 -2.326 RESID 52 (I): HA 3.328 3.328 3.736 -0.408 RESID 52 (I): CA 61.890 61.890 65.355 -3.465 RESID 52 (I): CB 34.494 34.494 37.992 -3.498 RESID 52 (I): H 7.514 7.514 8.824 -1.310 RESID 53 (N): N 117.126 117.126 117.373 -0.247 RESID 53 (N): HA 4.222 4.222 4.534 -0.312 RESID 53 (N): CA 53.093 53.093 56.089 -2.996 RESID 53 (N): CB 35.292 35.292 38.465 -3.173 RESID 53 (N): H 8.418 8.418 7.724 0.694 RESID 54 (E): N 116.380 116.380 117.254 -0.874 RESID 54 (E): HA 3.903 3.903 4.271 -0.368 RESID 54 (E): CA 56.123 56.123 57.872 -1.749 RESID 54 (E): CB 26.400 26.400 30.145 -3.745 RESID 54 (E): H 7.466 7.466 8.291 -0.825 RESID 55 (V): N 108.622 108.622 112.067 -3.445 RESID 55 (V): HA 4.314 4.314 4.253 0.061 RESID 55 (V): CA 58.176 58.176 62.411 -4.235 RESID 55 (V): CB 30.162 30.162 33.503 -3.341 RESID 55 (V): H 7.044 7.044 7.304 -0.260 RESID 56 (D): N 121.430 121.430 120.842 0.588 RESID 56 (D): HA 4.390 4.390 3.892 0.498 RESID 56 (D): CA 50.991 50.991 52.860 -1.869 RESID 56 (D): CB 36.896 36.896 38.955 -2.059 RESID 56 (D): H 7.561 7.561 7.965 -0.404 RESID 57 (A): N 131.840 131.840 122.426 9.414 RESID 57 (A): HA 4.053 4.053 3.963 0.090 RESID 57 (A): CA 51.480 51.480 53.931 -2.451 RESID 57 (A): CB 16.793 16.793 19.091 -2.298 RESID 57 (A): H 8.357 8.357 7.164 1.193 RESID 58 (D): N 113.565 113.565 116.756 -3.191 RESID 58 (D): HA 4.490 4.490 4.739 -0.249 RESID 58 (D): CA 49.916 49.916 53.110 -3.194 RESID 58 (D): CB 36.774 36.774 41.226 -4.452 RESID 58 (D): H 7.985 7.985 7.764 0.221 RESID 59 (G): N 108.187 108.187 108.652 -0.465 RESID 59 (G): CA 44.491 44.491 46.393 -1.902 RESID 59 (G): H 7.424 7.424 7.390 0.034 RESID 60 (N): N 118.065 118.065 123.576 -5.511 RESID 60 (N): HA 4.446 4.446 4.852 -0.406 RESID 60 (N): CA 49.769 49.769 52.764 -2.995 RESID 60 (N): CB 36.554 36.554 39.037 -2.483 RESID 60 (N): H 7.919 7.919 8.806 -0.887 RESID 61 (G): N 113.247 113.247 107.926 5.321 RESID 61 (G): CA 42.878 42.878 46.626 -3.748 RESID 61 (G): H 10.485 10.485 8.811 1.674 RESID 62 (T): N 108.699 108.699 113.172 -4.473 RESID 62 (T): HA 4.580 4.580 4.447 0.133 RESID 62 (T): CA 56.661 56.661 60.734 -4.073 RESID 62 (T): H 7.511 7.511 7.105 0.406 RESID 63 (I): N 122.834 122.834 120.492 2.342 RESID 63 (I): HA 5.054 5.054 4.359 0.695 RESID 63 (I): CA 57.101 57.101 60.327 -3.226 RESID 63 (I): CB 37.344 37.344 41.614 -4.270 RESID 63 (I): H 8.741 8.741 8.054 0.687 RESID 64 (D): N 127.818 127.818 121.308 6.510 RESID 64 (D): HA 5.238 5.238 5.301 -0.063 RESID 64 (D): CA 49.378 49.378 50.771 -1.393 RESID 64 (D): CB 36.782 36.782 43.285 -6.503 RESID 64 (D): H 8.702 8.702 5.668 3.034 RESID 65 (F): N 118.653 118.653 118.769 -0.116 RESID 65 (F): HA 3.861 3.861 4.579 -0.718 RESID 65 (F): CA 60.717 60.717 62.657 -1.940 RESID 65 (F): CB 33.126 33.126 37.503 -4.377 RESID 65 (F): H 8.847 8.847 8.734 0.113 RESID 67 (E): N 117.631 117.631 118.058 -0.427 RESID 67 (E): HA 3.903 3.903 4.167 -0.264 RESID 67 (E): CA 56.337 56.337 58.493 -2.156 RESID 67 (E): CB 26.045 26.045 28.674 -2.629 RESID 67 (E): H 7.940 7.940 9.115 -1.175 RESID 68 (F): N 123.289 123.289 116.762 6.527 RESID 68 (F): HA 3.840 3.840 4.569 -0.729 RESID 68 (F): CA 58.727 58.727 59.616 -0.889 RESID 68 (F): CB 37.572 37.572 38.502 -0.930 RESID 68 (F): H 8.757 8.757 8.441 0.316 RESID 69 (L): N 118.867 118.867 118.345 0.522 RESID 69 (L): HA 3.245 3.245 4.177 -0.932 RESID 69 (L): CA 55.158 55.158 56.209 -1.052 RESID 69 (L): CB 38.256 38.256 41.117 -2.861 RESID 69 (L): H 8.403 8.403 7.908 0.495 RESID 70 (T): N 116.302 116.302 115.190 1.112 RESID 70 (T): HA 3.624 3.624 3.974 -0.350 RESID 70 (T): CA 63.843 63.843 65.301 -1.458 RESID 70 (T): CB 65.502 65.502 68.508 -3.006 RESID 70 (T): H 7.540 7.540 7.559 -0.019 RESID 71 (M): N 121.710 121.710 119.197 2.513 RESID 71 (M): HA 3.903 3.903 4.268 -0.365 RESID 71 (M): CA 56.303 56.303 58.267 -1.964 RESID 71 (M): CB 29.706 29.706 32.367 -2.661 RESID 71 (M): H 7.723 7.723 7.388 0.335 RESID 72 (M): N 116.535 116.535 118.431 -1.896 RESID 72 (M): HA 3.773 3.773 4.386 -0.613 RESID 72 (M): CA 53.307 53.307 55.583 -2.276 RESID 72 (M): CB 28.787 28.787 32.365 -3.578 RESID 72 (M): H 7.982 7.982 7.654 0.328 RESID 73 (A): N 121.584 121.584 123.084 -1.500 RESID 73 (A): HA 3.880 3.880 4.046 -0.166 RESID 73 (A): CA 52.095 52.095 54.722 -2.627 RESID 73 (A): CB 15.342 15.342 18.243 -2.901 RESID 73 (A): H 8.074 8.074 7.467 0.607 RESID 74 (R): N 115.784 115.784 117.176 -1.392 RESID 74 (R): HA 3.903 3.903 4.120 -0.217 RESID 74 (R): CA 55.731 55.731 58.163 -2.432 RESID 74 (R): CB 27.987 27.987 30.256 -2.269 RESID 74 (R): H 7.358 7.358 7.724 -0.366 RESID 75 (K): N 117.245 117.245 117.483 -0.238 RESID 75 (K): HA 3.949 3.949 4.305 -0.356 RESID 75 (K): CA 53.947 53.947 57.494 -3.547 RESID 75 (K): CB 26.400 26.400 32.629 -6.229 RESID 75 (K): H 7.640 7.640 7.982 -0.342 RESID 76 (M): N 117.971 117.971 119.777 -1.806 RESID 76 (M): HA 4.242 4.242 4.438 -0.196 RESID 76 (M): CA 53.947 53.947 55.069 -1.121 RESID 76 (M): CB 29.478 29.478 31.451 -1.974 RESID 76 (M): H 7.794 7.794 7.744 0.050 RESID 77 (K): N 119.902 119.902 122.352 -2.450 RESID 77 (K): HA 4.152 4.152 4.376 -0.224 RESID 77 (K): CA 54.283 54.283 55.663 -1.380 RESID 77 (K): CB 29.478 29.478 30.095 -0.617 RESID 77 (K): H 7.622 7.622 7.532 0.090 RESID 78 (D): N 119.146 119.146 118.056 1.090 RESID 78 (D): HA 4.243 4.243 4.342 -0.099 RESID 78 (D): CA 52.061 52.061 54.472 -2.411 RESID 78 (D): H 7.991 7.991 7.808 0.183 RESID 79 (T): N 112.750 112.750 110.825 1.925 RESID 79 (T): HA 4.170 4.170 4.262 -0.092 RESID 79 (T): CA 59.030 59.030 61.563 -2.533 RESID 79 (T): CB 67.668 67.668 70.024 -2.356 RESID 79 (T): H 7.587 7.587 7.811 -0.224 RESID 80 (D): N 122.888 122.888 120.530 2.358 RESID 80 (D): HA 4.371 4.371 4.649 -0.278 RESID 80 (D): CA 50.850 50.850 54.051 -3.201 RESID 80 (D): CB 37.353 37.353 42.276 -4.923 RESID 80 (D): H 8.354 8.354 8.651 -0.297 RESID 81 (S): N 117.571 117.571 115.880 1.691 RESID 81 (S): HA 4.115 4.115 4.280 -0.165 RESID 81 (S): CA 57.717 57.717 61.036 -3.319 RESID 81 (S): CB 60.884 60.884 63.781 -2.897 RESID 81 (S): H 8.232 8.232 8.447 -0.215 RESID 82 (E): N 121.860 121.860 121.291 0.569 RESID 82 (E): HA 3.883 3.883 3.973 -0.090 RESID 82 (E): CA 56.707 56.707 59.836 -3.128 RESID 82 (E): CB 29.592 29.592 29.530 0.062 RESID 82 (E): H 8.364 8.364 8.177 0.187 RESID 83 (E): N 119.398 119.398 117.721 1.677 RESID 83 (E): HA 3.883 3.883 4.099 -0.216 RESID 83 (E): CA 56.606 56.606 59.265 -2.659 RESID 83 (E): CB 29.364 29.364 29.351 0.014 RESID 83 (E): H 8.032 8.032 8.689 -0.657 RESID 84 (E): N 118.279 118.279 118.981 -0.702 RESID 84 (E): HA 3.871 3.871 4.346 -0.475 RESID 84 (E): CA 56.606 56.606 58.250 -1.644 RESID 84 (E): CB 25.817 25.817 29.629 -3.812 RESID 84 (E): H 8.153 8.153 7.606 0.547 RESID 85 (I): N 120.970 120.970 120.157 0.813 RESID 85 (I): HA 3.612 3.612 3.936 -0.324 RESID 85 (I): CA 63.439 63.439 63.979 -0.540 RESID 85 (I): CB 34.608 34.608 38.373 -3.765 RESID 85 (I): H 7.927 7.927 7.986 -0.059 RESID 86 (R): N 121.766 121.766 119.146 2.620 RESID 86 (R): HA 4.008 4.008 4.139 -0.131 RESID 86 (R): CA 57.515 57.515 59.438 -1.923 RESID 86 (R): CB 26.856 26.856 30.207 -3.351 RESID 86 (R): H 8.233 8.233 8.434 -0.201 RESID 87 (E): N 118.369 118.369 118.861 -0.492 RESID 87 (E): HA 3.902 3.902 4.253 -0.351 RESID 87 (E): CA 56.606 56.606 58.082 -1.476 RESID 87 (E): CB 25.817 25.817 29.342 -3.525 RESID 87 (E): H 8.156 8.156 7.777 0.379 RESID 88 (A): N 120.337 120.337 120.253 0.084 RESID 88 (A): HA 3.949 3.949 4.609 -0.660 RESID 88 (A): CA 52.263 52.263 52.511 -0.248 RESID 88 (A): CB 15.080 15.080 20.269 -5.189 RESID 88 (A): H 7.877 7.877 7.658 0.219 RESID 89 (F): N 118.191 118.191 121.460 -3.269 RESID 89 (F): HA 3.115 3.115 4.499 -1.384 RESID 89 (F): CA 59.703 59.703 61.707 -2.004 RESID 89 (F): CB 36.774 36.774 40.035 -3.261 RESID 89 (F): H 8.459 8.459 7.863 0.596 RESID 90 (R): N 115.953 115.953 118.177 -2.224 RESID 90 (R): HA 3.905 3.905 4.619 -0.714 RESID 90 (R): CA 56.168 56.168 58.746 -2.578 RESID 90 (R): CB 27.654 27.654 30.089 -2.435 RESID 90 (R): H 7.764 7.764 8.021 -0.257 RESID 91 (V): N 118.202 118.202 117.554 0.648 RESID 91 (V): HA 3.285 3.285 3.775 -0.490 RESID 91 (V): CA 63.357 63.357 65.156 -1.799 RESID 91 (V): CB 28.444 28.444 31.970 -3.526 RESID 91 (V): H 7.229 7.229 7.678 -0.449 RESID 92 (F): N 112.447 112.447 119.462 -7.015 RESID 92 (F): HA 3.945 3.945 4.261 -0.316 RESID 92 (F): CA 58.029 58.029 58.928 -0.899 RESID 92 (F): CB 38.838 38.838 40.374 -1.536 RESID 92 (F): H 6.699 6.699 7.531 -0.832 RESID 93 (D): N 116.461 116.461 118.618 -2.157 RESID 93 (D): HA 4.476 4.476 4.973 -0.497 RESID 93 (D): CA 49.525 49.525 52.859 -3.334 RESID 93 (D): CB 35.183 35.183 40.885 -5.702 RESID 93 (D): H 7.881 7.881 8.127 -0.246 RESID 94 (K): N 125.494 125.494 123.252 2.242 RESID 94 (K): HA 3.668 3.668 4.030 -0.362 RESID 94 (K): CA 55.976 55.976 58.803 -2.827 RESID 94 (K): CB 31.414 31.414 32.532 -1.118 RESID 94 (K): H 7.596 7.596 8.716 -1.120 RESID 95 (D): N 114.015 114.015 117.113 -3.098 RESID 95 (D): HA 4.415 4.415 4.681 -0.266 RESID 95 (D): CA 50.307 50.307 55.026 -4.720 RESID 95 (D): CB 36.774 36.774 42.491 -5.717 RESID 95 (D): H 8.097 8.097 7.772 0.325 RESID 96 (G): N 109.147 109.147 108.344 0.803 RESID 96 (G): CA 44.344 44.344 45.215 -0.871 RESID 96 (G): H 7.677 7.677 8.261 -0.584 RESID 97 (N): N 119.575 119.575 120.051 -0.476 RESID 97 (N): HA 4.500 4.500 4.848 -0.348 RESID 97 (N): CA 49.916 49.916 52.529 -2.613 RESID 97 (N): CB 35.183 35.183 39.079 -3.896 RESID 97 (N): H 8.252 8.252 8.282 -0.030 RESID 98 (G): N 112.465 112.465 106.981 5.484 RESID 98 (G): CA 42.292 42.292 45.699 -3.407 RESID 98 (G): H 10.462 10.462 8.478 1.984 RESID 99 (Y): N 116.256 116.256 117.921 -1.665 RESID 99 (Y): HA 4.882 4.882 4.941 -0.059 RESID 99 (Y): CA 53.582 53.582 56.897 -3.315 RESID 99 (Y): CB 39.981 39.981 41.983 -2.002 RESID 99 (Y): H 7.557 7.557 7.646 -0.089 RESID 100 (I): N 126.957 126.957 121.813 5.144 RESID 100 (I): HA 4.457 4.457 4.301 0.156 RESID 100 (I): CA 58.616 58.616 60.717 -2.101 RESID 100 (I): CB 36.432 36.432 40.090 -3.658 RESID 100 (I): H 9.972 9.972 9.098 0.874 RESID 101 (S): N 123.739 123.739 122.834 0.905 RESID 101 (S): HA 4.711 4.711 4.393 0.318 RESID 101 (S): CA 52.897 52.897 58.364 -5.468 RESID 101 (S): CB 64.134 64.134 64.298 -0.164 RESID 101 (S): H 8.844 8.844 8.340 0.504 RESID 102 (A): N 123.028 123.028 125.875 -2.847 RESID 102 (A): HA 3.711 3.711 4.205 -0.494 RESID 102 (A): CA 53.093 53.093 54.840 -1.747 RESID 102 (A): CB 15.114 15.114 18.880 -3.766 RESID 102 (A): H 9.178 9.178 8.524 0.654 RESID 103 (A): N 118.443 118.443 118.755 -0.312 RESID 103 (A): HA 3.861 3.861 4.330 -0.469 RESID 103 (A): CA 52.409 52.409 53.190 -0.781 RESID 103 (A): CB 15.456 15.456 17.678 -2.222 RESID 103 (A): H 8.132 8.132 8.306 -0.174 RESID 104 (E): N 120.139 120.139 120.012 0.127 RESID 104 (E): HA 3.839 3.839 4.001 -0.162 RESID 104 (E): CA 56.563 56.563 59.229 -2.666 RESID 104 (E): CB 26.400 26.400 29.596 -3.196 RESID 104 (E): H 7.786 7.786 7.508 0.278 RESID 105 (L): N 121.545 121.545 119.011 2.534 RESID 105 (L): HA 3.902 3.902 3.788 0.114 RESID 105 (L): CA 55.732 55.732 57.689 -1.957 RESID 105 (L): CB 40.209 40.209 41.598 -1.389 RESID 105 (L): H 8.240 8.240 7.771 0.469 RESID 106 (R): N 118.625 118.625 118.257 0.368 RESID 106 (R): HA 3.839 3.839 3.936 -0.097 RESID 106 (R): CA 57.345 57.345 59.147 -1.802 RESID 106 (R): CB 30.390 30.390 29.239 1.151 RESID 106 (R): H 8.761 8.761 8.235 0.526 RESID 107 (H): N 119.052 119.052 119.561 -0.509 RESID 107 (H): HA 3.902 3.902 4.428 -0.526 RESID 107 (H): CA 56.807 56.807 59.396 -2.589 RESID 107 (H): CB 27.198 27.198 30.447 -3.249 RESID 107 (H): H 7.946 7.946 7.313 0.633 RESID 108 (V): N 119.160 119.160 120.040 -0.880 RESID 108 (V): HA 3.442 3.442 3.659 -0.217 RESID 108 (V): CA 64.285 64.285 65.914 -1.629 RESID 108 (V): CB 28.908 28.908 31.986 -3.078 RESID 108 (V): H 7.736 7.736 8.421 -0.685 RESID 109 (M): N 115.333 115.333 117.367 -2.034 RESID 109 (M): HA 4.139 4.139 4.072 0.067 RESID 109 (M): CA 54.686 54.686 57.230 -2.544 RESID 109 (M): CB 29.706 29.706 31.596 -1.890 RESID 109 (M): H 8.074 8.074 8.679 -0.605 RESID 110 (T): N 116.714 116.714 114.238 2.476 RESID 110 (T): HA 3.935 3.935 4.085 -0.150 RESID 110 (T): CA 63.845 63.845 65.613 -1.768 RESID 110 (T): CB 66.072 66.072 68.222 -2.151 RESID 110 (T): H 8.515 8.515 7.606 0.909 RESID 111 (N): N 123.784 123.784 119.908 3.876 RESID 111 (N): HA 4.242 4.242 4.576 -0.334 RESID 111 (N): CA 53.093 53.093 55.158 -2.065 RESID 111 (N): CB 35.292 35.292 38.579 -3.287 RESID 111 (N): H 7.890 7.890 7.754 0.136 RESID 112 (L): N 118.227 118.227 117.563 0.664 RESID 112 (L): HA 4.115 4.115 4.261 -0.146 RESID 112 (L): CA 52.653 52.653 55.349 -2.696 RESID 112 (L): CB 39.738 39.738 42.090 -2.352 RESID 112 (L): H 7.621 7.621 7.221 0.400 RESID 113 (G): N 106.787 106.787 104.902 1.885 RESID 113 (G): CA 42.536 42.536 44.834 -2.298 RESID 113 (G): H 7.701 7.701 7.498 0.203 RESID 114 (E): N 120.288 120.288 119.091 1.197 RESID 114 (E): HA 4.242 4.242 4.515 -0.273 RESID 114 (E): CA 52.067 52.067 53.739 -1.672 RESID 114 (E): CB 26.616 26.616 29.802 -3.187 RESID 114 (E): H 7.864 7.864 7.700 0.164 RESID 115 (K): N 124.987 124.987 125.128 -0.141 RESID 115 (K): HA 4.223 4.223 4.141 0.082 RESID 115 (K): CA 52.848 52.848 56.673 -3.825 RESID 115 (K): CB 30.957 30.957 31.212 -0.255 RESID 115 (K): H 8.491 8.491 8.488 0.003 RESID 116 (L): N 124.912 124.912 121.037 3.875 RESID 116 (L): HA 4.712 4.712 4.707 0.005 RESID 116 (L): CA 51.089 51.089 52.934 -1.845 RESID 116 (L): CB 42.588 42.588 44.558 -1.970 RESID 116 (L): H 7.978 7.978 7.772 0.206 RESID 117 (T): N 114.220 114.220 112.974 1.246 RESID 117 (T): HA 4.302 4.302 4.377 -0.075 RESID 117 (T): CA 57.834 57.834 59.493 -1.659 RESID 117 (T): CB 68.580 68.580 70.336 -1.756 RESID 117 (T): H 9.093 9.093 8.035 1.058 RESID 118 (D): N 120.925 120.925 121.221 -0.296 RESID 118 (D): HA 4.058 4.058 4.281 -0.223 RESID 118 (D): CA 55.243 55.243 57.721 -2.478 RESID 118 (D): CB 37.002 37.002 40.684 -3.682 RESID 118 (D): H 8.764 8.764 8.667 0.097 RESID 119 (E): N 119.395 119.395 118.013 1.382 RESID 119 (E): HA 3.927 3.927 3.998 -0.071 RESID 119 (E): CA 57.149 57.149 59.237 -2.088 RESID 119 (E): CB 25.931 25.931 28.905 -2.974 RESID 119 (E): H 8.509 8.509 8.686 -0.177 RESID 120 (E): N 119.909 119.909 118.783 1.126 RESID 120 (E): HA 3.896 3.896 4.178 -0.282 RESID 120 (E): CA 56.319 56.319 58.352 -2.034 RESID 120 (E): CB 25.830 25.830 29.963 -4.133 RESID 120 (E): H 7.585 7.585 7.675 -0.090 RESID 121 (V): N 122.092 122.092 118.464 3.628 RESID 121 (V): HA 3.442 3.442 3.782 -0.340 RESID 121 (V): CA 64.090 64.090 65.142 -1.052 RESID 121 (V): CB 28.680 28.680 31.503 -2.823 RESID 121 (V): H 7.849 7.849 7.282 0.567 RESID 122 (D): N 120.167 120.167 121.067 -0.900 RESID 122 (D): HA 4.157 4.157 4.273 -0.116 RESID 122 (D): CA 54.901 54.901 58.467 -3.566 RESID 122 (D): CB 37.572 37.572 40.914 -3.342 RESID 122 (D): H 7.912 7.912 8.620 -0.708 RESID 123 (E): N 119.087 119.087 118.202 0.885 RESID 123 (E): HA 3.896 3.896 4.092 -0.196 RESID 123 (E): CA 56.612 56.612 58.982 -2.370 RESID 123 (E): CB 26.172 26.172 29.710 -3.538 RESID 123 (E): H 7.839 7.839 7.712 0.127 RESID 124 (M): N 118.897 118.897 117.646 1.251 RESID 124 (M): HA 3.867 3.867 4.287 -0.420 RESID 124 (M): CA 56.905 56.905 58.967 -2.062 RESID 124 (M): CB 29.250 29.250 33.184 -3.934 RESID 124 (M): H 7.433 7.433 7.430 0.003 RESID 125 (I): N 118.001 118.001 114.229 3.772 RESID 125 (I): HA 3.380 3.380 4.224 -0.844 RESID 125 (I): CA 60.131 60.131 63.061 -2.930 RESID 125 (I): CB 33.240 33.240 37.937 -4.697 RESID 125 (I): H 7.658 7.658 8.393 -0.735 RESID 126 (R): N 117.720 117.720 120.807 -3.087 RESID 126 (R): HA 3.883 3.883 3.985 -0.102 RESID 126 (R): CA 56.673 56.673 59.642 -2.969 RESID 126 (R): CB 29.478 29.478 30.189 -0.711 RESID 126 (R): H 7.974 7.974 8.208 -0.234 RESID 127 (E): N 117.050 117.050 116.865 0.185 RESID 127 (E): HA 3.967 3.967 4.203 -0.236 RESID 127 (E): CA 56.319 56.319 58.532 -2.213 RESID 127 (E): CB 26.286 26.286 29.577 -3.291 RESID 127 (E): H 7.635 7.635 7.678 -0.043 RESID 128 (A): N 116.966 116.966 120.025 -3.059 RESID 128 (A): HA 4.500 4.500 4.334 0.166 RESID 128 (A): CA 48.205 48.205 52.506 -4.301 RESID 128 (A): CB 20.105 20.105 20.020 0.085 RESID 128 (A): H 7.155 7.155 7.447 -0.292 RESID 129 (D): N 118.033 118.033 119.468 -1.435 RESID 129 (D): HA 4.351 4.351 4.863 -0.512 RESID 129 (D): CA 51.822 51.822 53.053 -1.230 RESID 129 (D): CB 37.686 37.686 42.066 -4.380 RESID 129 (D): H 7.806 7.806 7.663 0.143 RESID 130 (I): N 127.927 127.927 121.387 6.540 RESID 130 (I): HA 3.797 3.797 4.166 -0.369 RESID 130 (I): CA 60.522 60.522 62.677 -2.155 RESID 130 (I): CB 36.090 36.090 38.226 -2.136 RESID 130 (I): H 8.115 8.115 8.507 -0.392 RESID 131 (D): N 116.634 116.634 119.542 -2.908 RESID 131 (D): HA 4.343 4.343 4.682 -0.339 RESID 131 (D): CA 51.187 51.187 53.950 -2.763 RESID 131 (D): CB 37.468 37.468 41.389 -3.921 RESID 131 (D): H 8.202 8.202 7.973 0.229 RESID 132 (G): N 108.586 108.586 109.375 -0.789 RESID 132 (G): CA 44.638 44.638 45.956 -1.318 RESID 132 (G): H 7.535 7.535 7.471 0.064 RESID 133 (D): N 120.377 120.377 120.301 0.076 RESID 133 (D): HA 4.351 4.351 4.579 -0.228 RESID 133 (D): CA 50.942 50.942 54.685 -3.743 RESID 133 (D): CB 37.458 37.458 41.242 -3.784 RESID 133 (D): H 8.215 8.215 8.820 -0.605 RESID 134 (G): N 112.226 112.226 107.132 5.094 RESID 134 (G): CA 43.122 43.122 45.303 -2.181 RESID 134 (G): H 9.971 9.971 8.481 1.490 RESID 135 (Q): N 115.229 115.229 117.014 -1.785 RESID 135 (Q): HA 4.131 4.131 4.862 -0.731 RESID 135 (Q): CA 50.454 50.454 54.638 -4.184 RESID 135 (Q): CB 30.614 30.614 34.170 -3.556 RESID 135 (Q): H 7.835 7.835 7.562 0.273 RESID 136 (V): N 125.238 125.238 121.902 3.336 RESID 136 (V): HA 5.096 5.096 4.469 0.627 RESID 136 (V): CA 58.713 58.713 61.105 -2.392 RESID 136 (V): CB 31.416 31.416 33.453 -2.037 RESID 136 (V): H 8.958 8.958 9.036 -0.078 RESID 137 (N): N 129.058 129.058 125.673 3.385 RESID 137 (N): HA 5.226 5.226 4.856 0.370 RESID 137 (N): CA 48.352 48.352 51.858 -3.506 RESID 137 (N): CB 35.640 35.640 39.123 -3.482 RESID 137 (N): H 9.435 9.435 8.617 0.818 RESID 138 (Y): N 118.627 118.627 117.625 1.002 RESID 138 (Y): HA 3.192 3.192 4.424 -1.232 RESID 138 (Y): CA 59.669 59.669 60.811 -1.142 RESID 138 (Y): CB 37.572 37.572 37.955 -0.383 RESID 138 (Y): H 8.146 8.146 7.807 0.339 RESID 139 (E): N 118.701 118.701 119.153 -0.452 RESID 139 (E): HA 3.511 3.511 3.982 -0.470 RESID 139 (E): CA 57.540 57.540 58.959 -1.419 RESID 139 (E): CB 26.274 26.274 28.912 -2.638 RESID 139 (E): H 7.974 7.974 7.587 0.387 RESID 140 (E): N 119.774 119.774 118.989 0.785 RESID 140 (E): HA 3.911 3.911 4.156 -0.245 RESID 140 (E): CA 56.025 56.025 58.464 -2.439 RESID 140 (E): CB 26.274 26.274 29.782 -3.507 RESID 140 (E): H 8.676 8.676 7.738 0.938 RESID 141 (F): N 124.074 124.074 120.199 3.875 RESID 141 (F): HA 3.647 3.647 4.141 -0.494 RESID 141 (F): CA 59.447 59.447 60.499 -1.052 RESID 141 (F): CB 37.686 37.686 39.127 -1.442 RESID 141 (F): H 8.507 8.507 7.486 1.021 RESID 142 (V): N 119.203 119.203 115.935 3.268 RESID 142 (V): HA 2.958 2.958 3.547 -0.589 RESID 142 (V): CA 64.432 64.432 65.835 -1.403 RESID 142 (V): CB 28.908 28.908 30.738 -1.830 RESID 142 (V): H 8.639 8.639 7.442 1.197 RESID 143 (Q): N 120.173 120.173 119.836 0.337 RESID 143 (Q): HA 3.671 3.671 3.984 -0.313 RESID 143 (Q): CA 56.514 56.514 58.702 -2.188 RESID 143 (Q): CB 25.246 25.246 28.064 -2.818 RESID 143 (Q): H 7.818 7.818 7.815 0.003 RESID 144 (M): N 118.573 118.573 114.835 3.738 RESID 144 (M): HA 3.882 3.882 4.316 -0.434 RESID 144 (M): CA 55.683 55.683 55.634 0.049 RESID 144 (M): CB 28.110 28.110 32.353 -4.243 RESID 144 (M): H 7.403 7.403 7.456 -0.053 RESID 145 (M): N 114.053 114.053 118.661 -4.608 RESID 145 (M): HA 3.940 3.940 4.250 -0.310 RESID 145 (M): CA 53.630 53.630 56.812 -3.182 RESID 145 (M): CB 29.592 29.592 32.120 -2.528 RESID 145 (M): H 7.534 7.534 7.522 0.012 RESID 146 (T): N 109.275 109.275 113.445 -4.170 RESID 146 (T): HA 4.175 4.175 4.152 0.023 RESID 146 (T): CA 59.251 59.251 64.082 -4.830 RESID 146 (T): CB 67.896 67.896 69.093 -1.196 RESID 146 (T): H 7.554 7.554 7.575 -0.021 RESID 147 (A): N 126.913 126.913 122.663 4.250 RESID 147 (A): HA 4.117 4.117 4.456 -0.339 RESID 147 (A): CA 50.307 50.307 50.876 -0.569 RESID 147 (A): CB 16.336 16.336 19.468 -3.132 RESID 147 (A): H 7.406 7.406 7.350 0.056 N HA C CA CB H RESID 3 (Q): -0.479 -0.487 ----- -2.445 -1.019 -0.385 RESID 4 (L): 0.489 -0.448 ----- -3.721 -2.682 -0.471 RESID 5 (T): -0.369 0.026 ----- -7.117 -0.056 0.693 RESID 6 (E): -1.911 -0.278 ----- -2.638 -0.222 0.430 RESID 7 (E): 2.769 -0.243 ----- -1.071 -3.213 0.036 RESID 8 (Q): 2.587 -0.370 ----- -1.975 -3.797 -0.460 RESID 9 (I): 6.009 -1.147 ----- 4.121 -1.925 0.598 RESID 10 (A): -7.343 -0.325 ----- -0.240 -4.965 -0.359 RESID 11 (E): -1.745 -0.405 ----- -1.308 -3.369 -0.551 RESID 12 (F): 2.993 0.320 ----- -2.755 -3.120 0.614 RESID 13 (K): 3.809 -0.330 ----- -0.269 -2.094 2.217 RESID 14 (E): 2.023 -0.391 ----- -1.089 -3.532 -0.329 RESID 15 (A): -0.611 -0.327 ----- -2.084 -3.933 -0.143 RESID 16 (F): -0.661 -1.259 ----- -0.889 -2.517 0.151 RESID 17 (S): -1.162 -0.251 ----- -1.853 -2.497 -0.804 RESID 18 (L): 0.338 -0.040 ----- -2.714 -2.516 -0.223 RESID 19 (F): -0.933 -0.850 ----- -2.118 -6.305 -0.369 RESID 20 (D): -4.260 -0.082 ----- -5.141 -2.175 -0.170 RESID 21 (K): 1.648 -0.339 ----- -2.045 -2.648 -0.500 RESID 22 (D): -4.603 -0.209 ----- -5.539 -4.864 0.397 RESID 23 (G): 1.941 ----- ----- -1.584 ----- -1.045 RESID 24 (D): -0.429 -0.400 ----- -3.276 -3.498 -0.214 RESID 25 (G): 5.915 ----- ----- -2.581 ----- 2.382 RESID 26 (T): 3.754 -0.503 ----- -2.123 -2.177 0.519 RESID 27 (I): 8.840 -0.763 ----- -1.556 -2.847 1.825 RESID 28 (T): -2.728 0.344 ----- -5.758 0.130 -0.160 RESID 29 (T): -1.581 -0.592 ----- 0.519 -3.353 0.573 RESID 30 (K): -0.582 -0.296 ----- -2.232 -2.880 -0.392 RESID 31 (E): 3.946 -0.408 ----- -0.224 -1.981 -0.624 RESID 32 (L): 1.444 -0.219 ----- -0.658 -0.255 0.832 RESID 33 (G): -1.155 ----- ----- 0.087 ----- 0.533 RESID 34 (T): 2.488 -0.510 ----- 1.711 -2.789 0.363 RESID 35 (V): -0.905 ----- ----- ----- ----- -0.711 RESID 36 (M): 1.535 -0.299 ----- -1.323 -3.096 0.659 RESID 37 (R): -1.580 0.500 ----- -1.413 -3.708 0.523 RESID 38 (S): 8.511 0.069 ----- -0.857 5.900 -1.094 RESID 39 (L): -3.931 -0.395 ----- -3.471 -2.939 -0.044 RESID 40 (G): -2.118 ----- ----- -2.882 ----- -1.049 RESID 41 (Q): 0.041 -0.168 ----- -3.429 -0.220 -0.183 RESID 42 (N): -0.547 -0.002 ----- -1.797 -3.180 0.187 RESID 43 (P): ----- 0.080 ----- ----- ----- ----- RESID 44 (T): -5.965 -0.044 ----- -4.232 0.132 0.690 RESID 45 (E): -6.929 -0.107 ----- -2.089 -3.085 0.423 RESID 46 (A): -1.642 -0.374 ----- -2.054 -3.392 -0.138 RESID 47 (E): 0.044 -0.309 ----- -1.370 -3.100 -0.983 RESID 48 (L): 4.079 -0.324 ----- -2.642 -0.441 0.267 RESID 49 (Q): -0.963 -0.151 ----- -3.023 -0.103 -0.273 RESID 50 (D): 3.269 -0.393 ----- -1.351 -3.671 -0.065 RESID 51 (M): 0.544 -0.575 ----- -0.228 -4.870 -0.072 RESID 52 (I): -2.326 -0.408 ----- -3.465 -3.498 -1.310 RESID 53 (N): -0.247 -0.312 ----- -2.996 -3.173 0.694 RESID 54 (E): -0.874 -0.368 ----- -1.749 -3.745 -0.825 RESID 55 (V): -3.445 0.061 ----- -4.235 -3.341 -0.260 RESID 56 (D): 0.588 0.498 ----- -1.869 -2.059 -0.404 RESID 57 (A): 9.414 0.090 ----- -2.451 -2.298 1.193 RESID 58 (D): -3.191 -0.249 ----- -3.194 -4.452 0.221 RESID 59 (G): -0.465 ----- ----- -1.902 ----- 0.034 RESID 60 (N): -5.511 -0.406 ----- -2.995 -2.483 -0.887 RESID 61 (G): 5.321 ----- ----- -3.748 ----- 1.674 RESID 62 (T): -4.473 0.133 ----- -4.073 ----- 0.406 RESID 63 (I): 2.342 0.695 ----- -3.226 -4.270 0.687 RESID 64 (D): 6.510 -0.063 ----- -1.393 -6.503 3.034 RESID 65 (F): -0.116 -0.718 ----- -1.940 -4.377 0.113 RESID 67 (E): -0.427 -0.264 ----- -2.156 -2.629 -1.175 RESID 68 (F): 6.527 -0.729 ----- -0.889 -0.930 0.316 RESID 69 (L): 0.522 -0.932 ----- -1.052 -2.861 0.495 RESID 70 (T): 1.112 -0.350 ----- -1.458 -3.006 -0.019 RESID 71 (M): 2.513 -0.365 ----- -1.964 -2.661 0.335 RESID 72 (M): -1.896 -0.613 ----- -2.276 -3.578 0.328 RESID 73 (A): -1.500 -0.166 ----- -2.627 -2.901 0.607 RESID 74 (R): -1.392 -0.217 ----- -2.432 -2.269 -0.366 RESID 75 (K): -0.238 -0.356 ----- -3.547 -6.229 -0.342 RESID 76 (M): -1.806 -0.196 ----- -1.121 -1.974 0.050 RESID 77 (K): -2.450 -0.224 ----- -1.380 -0.617 0.090 RESID 78 (D): 1.090 -0.099 ----- -2.411 ----- 0.183 RESID 79 (T): 1.925 -0.092 ----- -2.533 -2.356 -0.224 RESID 80 (D): 2.358 -0.278 ----- -3.201 -4.923 -0.297 RESID 81 (S): 1.691 -0.165 ----- -3.319 -2.897 -0.215 RESID 82 (E): 0.569 -0.090 ----- -3.128 0.062 0.187 RESID 83 (E): 1.677 -0.216 ----- -2.659 0.014 -0.657 RESID 84 (E): -0.702 -0.475 ----- -1.644 -3.812 0.547 RESID 85 (I): 0.813 -0.324 ----- -0.540 -3.765 -0.059 RESID 86 (R): 2.620 -0.131 ----- -1.923 -3.351 -0.201 RESID 87 (E): -0.492 -0.351 ----- -1.476 -3.525 0.379 RESID 88 (A): 0.084 -0.660 ----- -0.248 -5.189 0.219 RESID 89 (F): -3.269 -1.384 ----- -2.004 -3.261 0.596 RESID 90 (R): -2.224 -0.714 ----- -2.578 -2.435 -0.257 RESID 91 (V): 0.648 -0.490 ----- -1.799 -3.526 -0.449 RESID 92 (F): -7.015 -0.316 ----- -0.899 -1.536 -0.832 RESID 93 (D): -2.157 -0.497 ----- -3.334 -5.702 -0.246 RESID 94 (K): 2.242 -0.362 ----- -2.827 -1.118 -1.120 RESID 95 (D): -3.098 -0.266 ----- -4.720 -5.717 0.325 RESID 96 (G): 0.803 ----- ----- -0.871 ----- -0.584 RESID 97 (N): -0.476 -0.348 ----- -2.613 -3.896 -0.030 RESID 98 (G): 5.484 ----- ----- -3.407 ----- 1.984 RESID 99 (Y): -1.665 -0.059 ----- -3.315 -2.002 -0.089 RESID 100 (I): 5.144 0.156 ----- -2.101 -3.658 0.874 RESID 101 (S): 0.905 0.318 ----- -5.468 -0.164 0.504 RESID 102 (A): -2.847 -0.494 ----- -1.747 -3.766 0.654 RESID 103 (A): -0.312 -0.469 ----- -0.781 -2.222 -0.174 RESID 104 (E): 0.127 -0.162 ----- -2.666 -3.196 0.278 RESID 105 (L): 2.534 0.114 ----- -1.957 -1.389 0.469 RESID 106 (R): 0.368 -0.097 ----- -1.802 1.151 0.526 RESID 107 (H): -0.509 -0.526 ----- -2.589 -3.249 0.633 RESID 108 (V): -0.880 -0.217 ----- -1.629 -3.078 -0.685 RESID 109 (M): -2.034 0.067 ----- -2.544 -1.890 -0.605 RESID 110 (T): 2.476 -0.150 ----- -1.768 -2.151 0.909 RESID 111 (N): 3.876 -0.334 ----- -2.065 -3.287 0.136 RESID 112 (L): 0.664 -0.146 ----- -2.696 -2.352 0.400 RESID 113 (G): 1.885 ----- ----- -2.298 ----- 0.203 RESID 114 (E): 1.197 -0.273 ----- -1.672 -3.187 0.164 RESID 115 (K): -0.141 0.082 ----- -3.825 -0.255 0.003 RESID 116 (L): 3.875 0.005 ----- -1.845 -1.970 0.206 RESID 117 (T): 1.246 -0.075 ----- -1.659 -1.756 1.058 RESID 118 (D): -0.296 -0.223 ----- -2.478 -3.682 0.097 RESID 119 (E): 1.382 -0.071 ----- -2.088 -2.974 -0.177 RESID 120 (E): 1.126 -0.282 ----- -2.034 -4.133 -0.090 RESID 121 (V): 3.628 -0.340 ----- -1.052 -2.823 0.567 RESID 122 (D): -0.900 -0.116 ----- -3.566 -3.342 -0.708 RESID 123 (E): 0.885 -0.196 ----- -2.370 -3.538 0.127 RESID 124 (M): 1.251 -0.420 ----- -2.062 -3.934 0.003 RESID 125 (I): 3.772 -0.844 ----- -2.930 -4.697 -0.735 RESID 126 (R): -3.087 -0.102 ----- -2.969 -0.711 -0.234 RESID 127 (E): 0.185 -0.236 ----- -2.213 -3.291 -0.043 RESID 128 (A): -3.059 0.166 ----- -4.301 0.085 -0.292 RESID 129 (D): -1.435 -0.512 ----- -1.230 -4.380 0.143 RESID 130 (I): 6.540 -0.369 ----- -2.155 -2.136 -0.392 RESID 131 (D): -2.908 -0.339 ----- -2.763 -3.921 0.229 RESID 132 (G): -0.789 ----- ----- -1.318 ----- 0.064 RESID 133 (D): 0.076 -0.228 ----- -3.743 -3.784 -0.605 RESID 134 (G): 5.094 ----- ----- -2.181 ----- 1.490 RESID 135 (Q): -1.785 -0.731 ----- -4.184 -3.556 0.273 RESID 136 (V): 3.336 0.627 ----- -2.392 -2.037 -0.078 RESID 137 (N): 3.385 0.370 ----- -3.506 -3.482 0.818 RESID 138 (Y): 1.002 -1.232 ----- -1.142 -0.383 0.339 RESID 139 (E): -0.452 -0.470 ----- -1.419 -2.638 0.387 RESID 140 (E): 0.785 -0.245 ----- -2.439 -3.507 0.938 RESID 141 (F): 3.875 -0.494 ----- -1.052 -1.442 1.021 RESID 142 (V): 3.268 -0.589 ----- -1.403 -1.830 1.197 RESID 143 (Q): 0.337 -0.313 ----- -2.188 -2.818 0.003 RESID 144 (M): 3.738 -0.434 ----- 0.049 -4.243 -0.053 RESID 145 (M): -4.608 -0.310 ----- -3.182 -2.528 0.012 RESID 146 (T): -4.170 0.023 ----- -4.830 -1.196 -0.021 RESID 147 (A): 4.250 -0.339 ----- -0.569 -3.132 0.056 DATA CS_STAT_INFO N RMS: 3.083 ppm Count: 144 Average Difference: -0.415 +/- 3.065 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 155 Average Difference: 0.227 +/- 0.356 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: 2.610 ppm Count: 143 Average Difference: 2.217 +/- 1.383 ppm DATA CS_STAT_INFO CB RMS: 3.159 ppm Count: 129 Average Difference: 2.699 +/- 1.649 ppm DATA CS_STAT_INFO HN RMS: 0.696 ppm Count: 144 Average Difference: -0.118 +/- 0.688 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.378 120.378 119.689 0.689 RESID 2 (D): HA 4.585 4.585 4.725 -0.140 RESID 2 (D): CA 51.960 51.960 54.510 -2.550 RESID 2 (D): H 8.506 8.506 8.447 0.059 RESID 3 (Q): N 119.707 119.707 118.400 1.307 RESID 3 (Q): HA 4.212 4.212 4.528 -0.316 RESID 3 (Q): CA 52.735 52.735 55.460 -2.725 RESID 3 (Q): CB 31.074 31.074 30.950 0.124 RESID 3 (Q): H 8.208 8.208 7.981 0.227 RESID 4 (L): N 123.069 123.069 118.628 4.441 RESID 4 (L): HA 4.140 4.140 4.962 -0.822 RESID 4 (L): CA 51.658 51.658 55.433 -3.775 RESID 4 (L): CB 39.624 39.624 42.298 -2.675 RESID 4 (L): H 8.181 8.181 8.608 -0.427 RESID 5 (T): N 112.909 112.909 113.523 -0.614 RESID 5 (T): HA 4.322 4.322 4.842 -0.520 RESID 5 (T): CA 57.687 57.687 63.522 -5.835 RESID 5 (T): CB 68.580 68.580 69.318 -0.738 RESID 5 (T): H 8.607 8.607 7.896 0.711 RESID 6 (E): N 120.224 120.224 121.511 -1.287 RESID 6 (E): HA 3.825 3.825 4.120 -0.295 RESID 6 (E): CA 57.247 57.247 59.525 -2.278 RESID 6 (E): CB 29.136 29.136 29.585 -0.449 RESID 6 (E): H 8.877 8.877 8.545 0.332 RESID 7 (E): N 119.350 119.350 115.434 3.916 RESID 7 (E): HA 3.917 3.917 4.148 -0.231 RESID 7 (E): CA 57.198 57.198 57.833 -0.635 RESID 7 (E): CB 26.274 26.274 29.286 -3.012 RESID 7 (E): H 8.524 8.524 8.736 -0.212 RESID 8 (Q): N 119.917 119.917 116.301 3.616 RESID 8 (Q): HA 3.903 3.903 4.190 -0.287 RESID 8 (Q): CA 55.976 55.976 58.181 -2.204 RESID 8 (Q): CB 26.400 26.400 30.262 -3.862 RESID 8 (Q): H 7.603 7.603 7.368 0.235 RESID 9 (I): N 119.503 119.503 111.175 8.328 RESID 9 (I): HA 3.639 3.639 4.543 -0.904 RESID 9 (I): CA 63.796 63.796 60.452 3.344 RESID 9 (I): CB 35.178 35.178 39.042 -3.864 RESID 9 (I): H 8.260 8.260 7.476 0.784 RESID 10 (A): N 121.044 121.044 124.561 -3.517 RESID 10 (A): HA 3.961 3.961 4.302 -0.341 RESID 10 (A): CA 52.702 52.702 54.289 -1.587 RESID 10 (A): CB 15.114 15.114 19.166 -4.052 RESID 10 (A): H 7.840 7.840 7.852 -0.012 RESID 11 (E): N 119.113 119.113 119.147 -0.034 RESID 11 (E): HA 3.908 3.908 4.349 -0.441 RESID 11 (E): CA 56.563 56.563 57.836 -1.273 RESID 11 (E): CB 26.400 26.400 29.545 -3.145 RESID 11 (E): H 7.635 7.635 8.412 -0.777 RESID 12 (F): N 119.574 119.574 119.405 0.169 RESID 12 (F): HA 4.786 4.786 4.345 0.441 RESID 12 (F): CA 56.954 56.954 60.948 -3.994 RESID 12 (F): CB 35.064 35.064 39.298 -4.234 RESID 12 (F): H 8.441 8.441 8.079 0.362 RESID 13 (K): N 123.454 123.454 118.787 4.667 RESID 13 (K): HA 3.903 3.903 4.442 -0.539 RESID 13 (K): CA 57.296 57.296 58.052 -0.756 RESID 13 (K): CB 29.592 29.592 32.210 -2.618 RESID 13 (K): H 9.103 9.103 7.917 1.186 RESID 14 (E): N 119.525 119.525 117.217 2.308 RESID 14 (E): HA 3.911 3.911 4.413 -0.502 RESID 14 (E): CA 56.465 56.465 57.695 -1.230 RESID 14 (E): CB 26.502 26.502 29.824 -3.322 RESID 14 (E): H 7.667 7.667 8.156 -0.489 RESID 15 (A): N 121.983 121.983 121.942 0.041 RESID 15 (A): HA 3.961 3.961 4.158 -0.197 RESID 15 (A): CA 52.751 52.751 53.947 -1.196 RESID 15 (A): CB 15.228 15.228 18.537 -3.309 RESID 15 (A): H 7.816 7.816 7.394 0.422 RESID 16 (F): N 118.874 118.874 119.792 -0.918 RESID 16 (F): HA 3.095 3.095 3.656 -0.561 RESID 16 (F): CA 59.544 59.544 60.162 -0.618 RESID 16 (F): CB 36.774 36.774 39.113 -2.339 RESID 16 (F): H 8.764 8.764 7.755 1.009 RESID 17 (S): N 111.578 111.578 111.811 -0.233 RESID 17 (S): HA 3.979 3.979 4.134 -0.155 RESID 17 (S): CA 58.567 58.567 59.444 -0.877 RESID 17 (S): CB 60.600 60.600 62.612 -2.012 RESID 17 (S): H 7.825 7.825 7.968 -0.143 RESID 18 (L): N 121.167 121.167 120.014 1.153 RESID 18 (L): HA 3.947 3.947 3.928 0.019 RESID 18 (L): CA 54.608 54.608 56.929 -2.321 RESID 18 (L): CB 39.638 39.638 42.060 -2.422 RESID 18 (L): H 7.240 7.240 6.827 0.413 RESID 19 (F): N 114.405 114.405 111.337 3.068 RESID 19 (F): HA 3.911 3.911 4.433 -0.522 RESID 19 (F): CA 57.247 57.247 56.263 0.984 RESID 19 (F): CB 33.810 33.810 38.797 -4.987 RESID 19 (F): H 7.090 7.090 6.077 1.013 RESID 20 (D): N 115.823 115.823 122.540 -6.717 RESID 20 (D): HA 4.476 4.476 4.616 -0.140 RESID 20 (D): CA 49.476 49.476 54.725 -5.249 RESID 20 (D): CB 36.782 36.782 39.427 -2.645 RESID 20 (D): H 7.662 7.662 7.430 0.232 RESID 21 (K): N 124.906 124.906 124.167 0.739 RESID 21 (K): HA 3.786 3.786 4.124 -0.338 RESID 21 (K): CA 56.025 56.025 58.461 -2.436 RESID 21 (K): CB 29.700 29.700 32.400 -2.700 RESID 21 (K): H 7.539 7.539 8.129 -0.590 RESID 22 (D): N 113.550 113.550 118.184 -4.634 RESID 22 (D): HA 4.431 4.431 4.573 -0.142 RESID 22 (D): CA 49.965 49.965 54.946 -4.981 RESID 22 (D): CB 36.774 36.774 41.371 -4.597 RESID 22 (D): H 7.965 7.965 7.776 0.189 RESID 23 (G): N 109.354 109.354 106.410 2.944 RESID 23 (G): CA 44.442 44.442 46.135 -1.693 RESID 23 (G): H 7.606 7.606 8.735 -1.129 RESID 24 (D): N 120.643 120.643 121.246 -0.603 RESID 24 (D): HA 4.355 4.355 4.750 -0.395 RESID 24 (D): CA 51.040 51.040 53.984 -2.944 RESID 24 (D): CB 37.686 37.686 40.953 -3.267 RESID 24 (D): H 8.266 8.266 8.476 -0.210 RESID 25 (G): N 113.205 113.205 106.560 6.645 RESID 25 (G): CA 42.683 42.683 45.160 -2.477 RESID 25 (G): H 10.545 10.545 8.119 2.426 RESID 26 (T): N 112.852 112.852 109.711 3.141 RESID 26 (T): HA 5.170 5.170 5.216 -0.046 RESID 26 (T): CA 56.954 56.954 59.952 -2.998 RESID 26 (T): CB 69.948 69.948 71.814 -1.866 RESID 26 (T): H 8.020 8.020 7.635 0.385 RESID 27 (I): N 127.005 127.005 118.372 8.633 RESID 27 (I): HA 3.827 3.827 4.553 -0.726 RESID 27 (I): CA 57.931 57.931 59.567 -1.636 RESID 27 (I): CB 37.230 37.230 39.595 -2.365 RESID 27 (I): H 9.689 9.689 7.991 1.698 RESID 28 (T): N 116.439 116.439 120.389 -3.950 RESID 28 (T): HA 4.642 4.642 4.326 0.316 RESID 28 (T): CA 56.612 56.612 62.764 -6.152 RESID 28 (T): CB 69.606 69.606 69.374 0.232 RESID 28 (T): H 8.275 8.275 8.475 -0.200 RESID 29 (T): N 113.287 113.287 114.643 -1.356 RESID 29 (T): HA 3.635 3.635 4.164 -0.529 RESID 29 (T): CA 63.845 63.845 62.660 1.185 RESID 29 (T): CB 65.616 65.616 68.813 -3.197 RESID 29 (T): H 9.054 9.054 8.425 0.629 RESID 30 (K): N 121.230 121.230 120.175 1.055 RESID 30 (K): HA 3.903 3.903 4.235 -0.332 RESID 30 (K): CA 56.465 56.465 58.402 -1.937 RESID 30 (K): CB 29.700 29.700 32.672 -2.972 RESID 30 (K): H 7.578 7.578 7.913 -0.335 RESID 31 (E): N 122.002 122.002 118.526 3.476 RESID 31 (E): HA 3.863 3.863 4.216 -0.353 RESID 31 (E): CA 57.149 57.149 57.468 -0.319 RESID 31 (E): CB 26.058 26.058 27.782 -1.724 RESID 31 (E): H 7.712 7.712 8.553 -0.841 RESID 32 (L): N 119.130 119.130 118.024 1.106 RESID 32 (L): HA 3.925 3.925 4.046 -0.121 RESID 32 (L): CA 55.529 55.529 56.407 -0.878 RESID 32 (L): CB 39.981 39.981 40.105 -0.124 RESID 32 (L): H 8.509 8.509 7.572 0.937 RESID 33 (G): N 103.747 103.747 103.908 -0.161 RESID 33 (G): CA 45.664 45.664 45.612 0.052 RESID 33 (G): H 8.388 8.388 8.087 0.301 RESID 34 (T): N 117.487 117.487 116.075 1.412 RESID 34 (T): HA 3.795 3.795 4.280 -0.485 RESID 34 (T): CA 64.285 64.285 63.787 0.498 RESID 34 (T): CB 66.186 66.186 68.576 -2.390 RESID 34 (T): H 7.935 7.935 7.667 0.268 RESID 35 (V): N 120.287 120.287 119.484 0.803 RESID 35 (V): H 7.089 7.089 7.212 -0.123 RESID 36 (M): N 117.816 117.816 117.922 -0.106 RESID 36 (M): HA 3.911 3.911 4.362 -0.451 RESID 36 (M): CA 57.101 57.101 58.353 -1.252 RESID 36 (M): CB 29.929 29.929 32.838 -2.909 RESID 36 (M): H 8.318 8.318 7.719 0.599 RESID 37 (R): N 117.706 117.706 120.472 -2.766 RESID 37 (R): HA 4.698 4.698 4.166 0.532 RESID 37 (R): CA 56.172 56.172 57.334 -1.162 RESID 37 (R): CB 27.084 27.084 28.638 -1.554 RESID 37 (R): H 8.233 8.233 7.749 0.484 RESID 38 (S): N 118.974 118.974 113.890 5.084 RESID 38 (S): HA 4.187 4.187 4.632 -0.445 RESID 38 (S): CA 59.251 59.251 58.699 0.552 RESID 38 (S): CB 67.782 67.782 65.901 1.881 RESID 38 (S): H 7.874 7.874 8.502 -0.628 RESID 39 (L): N 118.835 118.835 122.476 -3.641 RESID 39 (L): HA 4.139 4.139 4.432 -0.293 RESID 39 (L): CA 51.333 51.333 55.220 -3.887 RESID 39 (L): CB 39.638 39.638 42.626 -2.988 RESID 39 (L): H 7.248 7.248 7.701 -0.453 RESID 40 (G): N 104.990 104.990 106.947 -1.957 RESID 40 (G): CA 42.878 42.878 45.644 -2.766 RESID 40 (G): H 7.471 7.471 8.260 -0.789 RESID 41 (Q): N 118.032 118.032 118.564 -0.532 RESID 41 (Q): HA 4.370 4.370 4.618 -0.248 RESID 41 (Q): CA 51.187 51.187 54.024 -2.837 RESID 41 (Q): CB 30.618 30.618 31.495 -0.877 RESID 41 (Q): H 7.860 7.860 7.971 -0.111 RESID 42 (N): N 115.671 115.671 117.197 -1.526 RESID 42 (N): HA 5.094 5.094 5.073 0.021 RESID 42 (N): CA 48.694 48.694 50.933 -2.239 RESID 42 (N): CB 36.554 36.554 40.244 -3.690 RESID 42 (N): H 8.561 8.561 8.453 0.108 RESID 43 (P): HA 4.711 4.711 4.633 0.078 RESID 44 (T): N 113.509 113.509 114.836 -1.327 RESID 44 (T): HA 4.321 4.321 4.497 -0.176 RESID 44 (T): CA 57.638 57.638 60.487 -2.849 RESID 44 (T): CB 68.466 68.466 68.973 -0.507 RESID 44 (T): H 8.882 8.882 8.105 0.777 RESID 45 (E): N 120.506 120.506 127.496 -6.990 RESID 45 (E): HA 3.880 3.880 3.763 0.117 RESID 45 (E): CA 57.101 57.101 60.269 -3.168 RESID 45 (E): CB 26.274 26.274 29.413 -3.139 RESID 45 (E): H 8.662 8.662 8.626 0.036 RESID 46 (A): N 120.586 120.586 118.746 1.840 RESID 46 (A): HA 3.925 3.925 4.128 -0.203 RESID 46 (A): CA 52.311 52.311 54.336 -2.025 RESID 46 (A): CB 15.080 15.080 18.478 -3.398 RESID 46 (A): H 8.139 8.139 8.343 -0.204 RESID 47 (E): N 118.171 118.171 118.568 -0.397 RESID 47 (E): HA 3.876 3.876 4.125 -0.249 RESID 47 (E): CA 56.270 56.270 58.966 -2.696 RESID 47 (E): CB 26.286 26.286 29.770 -3.484 RESID 47 (E): H 7.597 7.597 7.703 -0.106 RESID 48 (L): N 120.228 120.228 116.346 3.882 RESID 48 (L): HA 3.927 3.927 4.044 -0.117 RESID 48 (L): CA 55.048 55.048 57.904 -2.856 RESID 48 (L): CB 39.981 39.981 39.941 0.039 RESID 48 (L): H 7.848 7.848 7.743 0.105 RESID 49 (Q): N 117.910 117.910 118.999 -1.089 RESID 49 (Q): HA 3.901 3.901 4.076 -0.175 RESID 49 (Q): CA 55.732 55.732 58.895 -3.163 RESID 49 (Q): CB 27.882 27.882 28.349 -0.467 RESID 49 (Q): H 8.037 8.037 7.768 0.269 RESID 50 (D): N 119.284 119.284 118.521 0.763 RESID 50 (D): HA 4.157 4.157 4.537 -0.380 RESID 50 (D): CA 54.706 54.706 56.475 -1.769 RESID 50 (D): CB 37.572 37.572 40.771 -3.199 RESID 50 (D): H 8.010 8.010 7.905 0.105 RESID 51 (M): N 119.245 119.245 117.461 1.784 RESID 51 (M): HA 3.923 3.923 4.519 -0.596 RESID 51 (M): CA 56.563 56.563 56.910 -0.347 RESID 51 (M): CB 29.478 29.478 34.312 -4.835 RESID 51 (M): H 7.614 7.614 7.517 0.097 RESID 52 (I): N 117.584 117.584 120.579 -2.995 RESID 52 (I): HA 3.328 3.328 3.686 -0.358 RESID 52 (I): CA 61.890 61.890 65.135 -3.245 RESID 52 (I): CB 34.494 34.494 37.733 -3.239 RESID 52 (I): H 7.514 7.514 8.941 -1.427 RESID 53 (N): N 117.126 117.126 117.205 -0.079 RESID 53 (N): HA 4.222 4.222 4.665 -0.443 RESID 53 (N): CA 53.093 53.093 55.580 -2.487 RESID 53 (N): CB 35.292 35.292 38.815 -3.522 RESID 53 (N): H 8.418 8.418 7.588 0.830 RESID 54 (E): N 116.380 116.380 116.357 0.023 RESID 54 (E): HA 3.903 3.903 4.251 -0.348 RESID 54 (E): CA 56.123 56.123 58.068 -1.945 RESID 54 (E): CB 26.400 26.400 30.509 -4.109 RESID 54 (E): H 7.466 7.466 8.224 -0.758 RESID 55 (V): N 108.622 108.622 112.117 -3.495 RESID 55 (V): HA 4.314 4.314 4.276 0.038 RESID 55 (V): CA 58.176 58.176 61.779 -3.603 RESID 55 (V): CB 30.162 30.162 31.565 -1.403 RESID 55 (V): H 7.044 7.044 7.719 -0.675 RESID 56 (D): N 121.430 121.430 120.914 0.516 RESID 56 (D): HA 4.390 4.390 4.621 -0.231 RESID 56 (D): CA 50.991 50.991 52.868 -1.877 RESID 56 (D): CB 36.896 36.896 38.498 -1.601 RESID 56 (D): H 7.561 7.561 7.946 -0.385 RESID 57 (A): N 131.840 131.840 124.097 7.743 RESID 57 (A): HA 4.053 4.053 4.135 -0.082 RESID 57 (A): CA 51.480 51.480 54.545 -3.065 RESID 57 (A): CB 16.793 16.793 18.957 -2.164 RESID 57 (A): H 8.357 8.357 8.165 0.192 RESID 58 (D): N 113.565 113.565 116.963 -3.398 RESID 58 (D): HA 4.490 4.490 4.698 -0.208 RESID 58 (D): CA 49.916 49.916 53.200 -3.284 RESID 58 (D): CB 36.774 36.774 41.262 -4.488 RESID 58 (D): H 7.985 7.985 8.247 -0.262 RESID 59 (G): N 108.187 108.187 109.561 -1.374 RESID 59 (G): CA 44.491 44.491 46.205 -1.714 RESID 59 (G): H 7.424 7.424 7.696 -0.272 RESID 60 (N): N 118.065 118.065 120.754 -2.689 RESID 60 (N): HA 4.446 4.446 4.702 -0.256 RESID 60 (N): CA 49.769 49.769 53.425 -3.656 RESID 60 (N): CB 36.554 36.554 38.998 -2.444 RESID 60 (N): H 7.919 7.919 8.491 -0.572 RESID 61 (G): N 113.247 113.247 107.238 6.009 RESID 61 (G): CA 42.878 42.878 46.445 -3.567 RESID 61 (G): H 10.485 10.485 8.700 1.785 RESID 62 (T): N 108.699 108.699 112.139 -3.440 RESID 62 (T): HA 4.580 4.580 4.462 0.118 RESID 62 (T): CA 56.661 56.661 60.696 -4.035 RESID 62 (T): H 7.511 7.511 7.334 0.177 RESID 63 (I): N 122.834 122.834 119.552 3.282 RESID 63 (I): HA 5.054 5.054 4.464 0.590 RESID 63 (I): CA 57.101 57.101 59.212 -2.111 RESID 63 (I): CB 37.344 37.344 41.866 -4.522 RESID 63 (I): H 8.741 8.741 8.095 0.646 RESID 64 (D): N 127.818 127.818 120.628 7.190 RESID 64 (D): HA 5.238 5.238 5.470 -0.232 RESID 64 (D): CA 49.378 49.378 51.826 -2.448 RESID 64 (D): CB 36.782 36.782 43.976 -7.194 RESID 64 (D): H 8.702 8.702 8.528 0.174 RESID 65 (F): N 118.653 118.653 119.430 -0.777 RESID 65 (F): HA 3.861 3.861 3.902 -0.041 RESID 65 (F): CA 60.717 60.717 63.163 -2.446 RESID 65 (F): CB 33.126 33.126 37.172 -4.046 RESID 65 (F): H 8.847 8.847 8.820 0.027 RESID 67 (E): N 117.631 117.631 117.332 0.299 RESID 67 (E): HA 3.903 3.903 4.130 -0.227 RESID 67 (E): CA 56.337 56.337 59.080 -2.743 RESID 67 (E): CB 26.045 26.045 28.854 -2.809 RESID 67 (E): H 7.940 7.940 8.822 -0.882 RESID 68 (F): N 123.289 123.289 120.289 3.000 RESID 68 (F): HA 3.840 3.840 4.338 -0.498 RESID 68 (F): CA 58.727 58.727 61.166 -2.439 RESID 68 (F): CB 37.572 37.572 39.483 -1.911 RESID 68 (F): H 8.757 8.757 7.713 1.044 RESID 69 (L): N 118.867 118.867 117.666 1.201 RESID 69 (L): HA 3.245 3.245 4.200 -0.955 RESID 69 (L): CA 55.158 55.158 57.637 -2.479 RESID 69 (L): CB 38.256 38.256 41.510 -3.254 RESID 69 (L): H 8.403 8.403 7.735 0.668 RESID 70 (T): N 116.302 116.302 111.331 4.971 RESID 70 (T): HA 3.624 3.624 4.076 -0.452 RESID 70 (T): CA 63.843 63.843 65.365 -1.522 RESID 70 (T): CB 65.502 65.502 68.667 -3.165 RESID 70 (T): H 7.540 7.540 7.507 0.033 RESID 71 (M): N 121.710 121.710 120.972 0.738 RESID 71 (M): HA 3.903 3.903 4.297 -0.394 RESID 71 (M): CA 56.303 56.303 57.688 -1.385 RESID 71 (M): CB 29.706 29.706 31.525 -1.819 RESID 71 (M): H 7.723 7.723 7.477 0.246 RESID 72 (M): N 116.535 116.535 118.092 -1.557 RESID 72 (M): HA 3.773 3.773 4.277 -0.504 RESID 72 (M): CA 53.307 53.307 56.610 -3.303 RESID 72 (M): CB 28.787 28.787 32.075 -3.288 RESID 72 (M): H 7.982 7.982 7.495 0.487 RESID 73 (A): N 121.584 121.584 122.325 -0.741 RESID 73 (A): HA 3.880 3.880 4.053 -0.173 RESID 73 (A): CA 52.095 52.095 54.657 -2.562 RESID 73 (A): CB 15.342 15.342 18.267 -2.925 RESID 73 (A): H 8.074 8.074 7.424 0.650 RESID 74 (R): N 115.784 115.784 117.358 -1.574 RESID 74 (R): HA 3.903 3.903 4.113 -0.210 RESID 74 (R): CA 55.731 55.731 58.466 -2.735 RESID 74 (R): CB 27.987 27.987 30.264 -2.277 RESID 74 (R): H 7.358 7.358 7.673 -0.315 RESID 75 (K): N 117.245 117.245 117.926 -0.681 RESID 75 (K): HA 3.949 3.949 4.241 -0.292 RESID 75 (K): CA 53.947 53.947 57.879 -3.932 RESID 75 (K): CB 26.400 26.400 32.583 -6.183 RESID 75 (K): H 7.640 7.640 7.705 -0.065 RESID 76 (M): N 117.971 117.971 120.376 -2.405 RESID 76 (M): HA 4.242 4.242 4.409 -0.167 RESID 76 (M): CA 53.947 53.947 54.976 -1.029 RESID 76 (M): CB 29.478 29.478 31.923 -2.445 RESID 76 (M): H 7.794 7.794 7.640 0.154 RESID 77 (K): N 119.902 119.902 122.346 -2.444 RESID 77 (K): HA 4.152 4.152 4.379 -0.227 RESID 77 (K): CA 54.283 54.283 55.833 -1.550 RESID 77 (K): CB 29.478 29.478 30.148 -0.670 RESID 77 (K): H 7.622 7.622 7.501 0.121 RESID 78 (D): N 119.146 119.146 118.955 0.191 RESID 78 (D): HA 4.243 4.243 4.364 -0.121 RESID 78 (D): CA 52.061 52.061 55.035 -2.974 RESID 78 (D): H 7.991 7.991 8.163 -0.172 RESID 79 (T): N 112.750 112.750 113.515 -0.765 RESID 79 (T): HA 4.170 4.170 4.352 -0.182 RESID 79 (T): CA 59.030 59.030 61.619 -2.589 RESID 79 (T): CB 67.668 67.668 70.080 -2.412 RESID 79 (T): H 7.587 7.587 7.981 -0.394 RESID 80 (D): N 122.888 122.888 121.784 1.104 RESID 80 (D): HA 4.371 4.371 4.772 -0.401 RESID 80 (D): CA 50.850 50.850 54.458 -3.607 RESID 80 (D): CB 37.353 37.353 41.890 -4.537 RESID 80 (D): H 8.354 8.354 8.398 -0.044 RESID 81 (S): N 117.571 117.571 116.934 0.637 RESID 81 (S): HA 4.115 4.115 4.237 -0.122 RESID 81 (S): CA 57.717 57.717 60.505 -2.788 RESID 81 (S): CB 60.884 60.884 63.730 -2.846 RESID 81 (S): H 8.232 8.232 8.580 -0.348 RESID 82 (E): N 121.860 121.860 120.999 0.861 RESID 82 (E): HA 3.883 3.883 4.079 -0.196 RESID 82 (E): CA 56.707 56.707 59.892 -3.185 RESID 82 (E): CB 29.592 29.592 29.078 0.514 RESID 82 (E): H 8.364 8.364 8.827 -0.463 RESID 83 (E): N 119.398 119.398 116.766 2.632 RESID 83 (E): HA 3.883 3.883 4.142 -0.259 RESID 83 (E): CA 56.606 56.606 59.568 -2.962 RESID 83 (E): CB 29.364 29.364 29.052 0.312 RESID 83 (E): H 8.032 8.032 8.826 -0.794 RESID 84 (E): N 118.279 118.279 119.358 -1.079 RESID 84 (E): HA 3.871 3.871 4.188 -0.317 RESID 84 (E): CA 56.606 56.606 58.381 -1.775 RESID 84 (E): CB 25.817 25.817 29.547 -3.730 RESID 84 (E): H 8.153 8.153 7.772 0.381 RESID 85 (I): N 120.970 120.970 120.801 0.169 RESID 85 (I): HA 3.612 3.612 3.925 -0.313 RESID 85 (I): CA 63.439 63.439 64.826 -1.387 RESID 85 (I): CB 34.608 34.608 38.479 -3.871 RESID 85 (I): H 7.927 7.927 8.128 -0.201 RESID 86 (R): N 121.766 121.766 118.299 3.467 RESID 86 (R): HA 4.008 4.008 4.236 -0.228 RESID 86 (R): CA 57.515 57.515 58.416 -0.901 RESID 86 (R): CB 26.856 26.856 30.018 -3.162 RESID 86 (R): H 8.233 8.233 8.534 -0.301 RESID 87 (E): N 118.369 118.369 118.838 -0.469 RESID 87 (E): HA 3.902 3.902 4.291 -0.389 RESID 87 (E): CA 56.606 56.606 58.114 -1.508 RESID 87 (E): CB 25.817 25.817 29.065 -3.248 RESID 87 (E): H 8.156 8.156 7.965 0.191 RESID 88 (A): N 120.337 120.337 119.283 1.054 RESID 88 (A): HA 3.949 3.949 4.525 -0.576 RESID 88 (A): CA 52.263 52.263 52.511 -0.248 RESID 88 (A): CB 15.080 15.080 19.776 -4.696 RESID 88 (A): H 7.877 7.877 7.458 0.419 RESID 89 (F): N 118.191 118.191 120.715 -2.524 RESID 89 (F): HA 3.115 3.115 4.359 -1.244 RESID 89 (F): CA 59.703 59.703 61.808 -2.105 RESID 89 (F): CB 36.774 36.774 39.776 -3.002 RESID 89 (F): H 8.459 8.459 8.068 0.391 RESID 90 (R): N 115.953 115.953 117.612 -1.659 RESID 90 (R): HA 3.905 3.905 4.684 -0.779 RESID 90 (R): CA 56.168 56.168 58.333 -2.165 RESID 90 (R): CB 27.654 27.654 29.794 -2.140 RESID 90 (R): H 7.764 7.764 7.853 -0.089 RESID 91 (V): N 118.202 118.202 117.408 0.794 RESID 91 (V): HA 3.285 3.285 3.867 -0.582 RESID 91 (V): CA 63.357 63.357 65.209 -1.852 RESID 91 (V): CB 28.444 28.444 31.834 -3.390 RESID 91 (V): H 7.229 7.229 7.500 -0.271 RESID 92 (F): N 112.447 112.447 117.975 -5.528 RESID 92 (F): HA 3.945 3.945 4.345 -0.400 RESID 92 (F): CA 58.029 58.029 58.975 -0.946 RESID 92 (F): CB 38.838 38.838 40.465 -1.627 RESID 92 (F): H 6.699 6.699 7.519 -0.820 RESID 93 (D): N 116.461 116.461 117.968 -1.507 RESID 93 (D): HA 4.476 4.476 4.632 -0.156 RESID 93 (D): CA 49.525 49.525 53.566 -4.041 RESID 93 (D): CB 35.183 35.183 40.714 -5.531 RESID 93 (D): H 7.881 7.881 8.309 -0.428 RESID 94 (K): N 125.494 125.494 123.352 2.142 RESID 94 (K): HA 3.668 3.668 4.086 -0.418 RESID 94 (K): CA 55.976 55.976 58.627 -2.651 RESID 94 (K): CB 31.414 31.414 32.263 -0.849 RESID 94 (K): H 7.596 7.596 8.445 -0.849 RESID 95 (D): N 114.015 114.015 117.723 -3.708 RESID 95 (D): HA 4.415 4.415 4.665 -0.250 RESID 95 (D): CA 50.307 50.307 54.866 -4.559 RESID 95 (D): CB 36.774 36.774 41.940 -5.166 RESID 95 (D): H 8.097 8.097 8.038 0.059 RESID 96 (G): N 109.147 109.147 108.490 0.657 RESID 96 (G): CA 44.344 44.344 45.276 -0.932 RESID 96 (G): H 7.677 7.677 8.617 -0.940 RESID 97 (N): N 119.575 119.575 118.469 1.106 RESID 97 (N): HA 4.500 4.500 4.875 -0.375 RESID 97 (N): CA 49.916 49.916 52.657 -2.741 RESID 97 (N): CB 35.183 35.183 39.566 -4.383 RESID 97 (N): H 8.252 8.252 8.351 -0.099 RESID 98 (G): N 112.465 112.465 107.129 5.336 RESID 98 (G): CA 42.292 42.292 46.022 -3.730 RESID 98 (G): H 10.462 10.462 8.456 2.006 RESID 99 (Y): N 116.256 116.256 118.267 -2.011 RESID 99 (Y): HA 4.882 4.882 4.913 -0.031 RESID 99 (Y): CA 53.582 53.582 56.502 -2.920 RESID 99 (Y): CB 39.981 39.981 41.657 -1.676 RESID 99 (Y): H 7.557 7.557 7.740 -0.183 RESID 100 (I): N 126.957 126.957 120.956 6.001 RESID 100 (I): HA 4.457 4.457 4.375 0.082 RESID 100 (I): CA 58.616 58.616 60.562 -1.946 RESID 100 (I): CB 36.432 36.432 40.428 -3.996 RESID 100 (I): H 9.972 9.972 8.999 0.973 RESID 101 (S): N 123.739 123.739 122.636 1.103 RESID 101 (S): HA 4.711 4.711 4.375 0.336 RESID 101 (S): CA 52.897 52.897 58.923 -6.026 RESID 101 (S): CB 64.134 64.134 64.064 0.070 RESID 101 (S): H 8.844 8.844 8.700 0.144 RESID 102 (A): N 123.028 123.028 127.524 -4.496 RESID 102 (A): HA 3.711 3.711 4.135 -0.424 RESID 102 (A): CA 53.093 53.093 54.962 -1.869 RESID 102 (A): CB 15.114 15.114 18.863 -3.749 RESID 102 (A): H 9.178 9.178 8.800 0.378 RESID 103 (A): N 118.443 118.443 118.223 0.220 RESID 103 (A): HA 3.861 3.861 4.382 -0.521 RESID 103 (A): CA 52.409 52.409 53.045 -0.636 RESID 103 (A): CB 15.456 15.456 17.753 -2.297 RESID 103 (A): H 8.132 8.132 8.242 -0.110 RESID 104 (E): N 120.139 120.139 120.220 -0.081 RESID 104 (E): HA 3.839 3.839 4.079 -0.240 RESID 104 (E): CA 56.563 56.563 59.335 -2.772 RESID 104 (E): CB 26.400 26.400 29.480 -3.080 RESID 104 (E): H 7.786 7.786 7.535 0.251 RESID 105 (L): N 121.545 121.545 119.245 2.300 RESID 105 (L): HA 3.902 3.902 3.790 0.112 RESID 105 (L): CA 55.732 55.732 57.815 -2.083 RESID 105 (L): CB 40.209 40.209 41.523 -1.314 RESID 105 (L): H 8.240 8.240 7.911 0.329 RESID 106 (R): N 118.625 118.625 117.966 0.659 RESID 106 (R): HA 3.839 3.839 3.957 -0.118 RESID 106 (R): CA 57.345 57.345 58.942 -1.597 RESID 106 (R): CB 30.390 30.390 29.333 1.057 RESID 106 (R): H 8.761 8.761 8.305 0.456 RESID 107 (H): N 119.052 119.052 118.745 0.307 RESID 107 (H): HA 3.902 3.902 4.388 -0.486 RESID 107 (H): CA 56.807 56.807 59.498 -2.691 RESID 107 (H): CB 27.198 27.198 30.835 -3.638 RESID 107 (H): H 7.946 7.946 7.277 0.669 RESID 108 (V): N 119.160 119.160 120.170 -1.010 RESID 108 (V): HA 3.442 3.442 3.654 -0.212 RESID 108 (V): CA 64.285 64.285 65.942 -1.657 RESID 108 (V): CB 28.908 28.908 32.008 -3.100 RESID 108 (V): H 7.736 7.736 8.666 -0.930 RESID 109 (M): N 115.333 115.333 117.290 -1.957 RESID 109 (M): HA 4.139 4.139 4.147 -0.008 RESID 109 (M): CA 54.686 54.686 57.349 -2.663 RESID 109 (M): CB 29.706 29.706 31.110 -1.404 RESID 109 (M): H 8.074 8.074 8.497 -0.423 RESID 110 (T): N 116.714 116.714 113.376 3.338 RESID 110 (T): HA 3.935 3.935 4.099 -0.164 RESID 110 (T): CA 63.845 63.845 66.331 -2.486 RESID 110 (T): CB 66.072 66.072 68.273 -2.201 RESID 110 (T): H 8.515 8.515 7.716 0.799 RESID 111 (N): N 123.784 123.784 120.404 3.380 RESID 111 (N): HA 4.242 4.242 4.556 -0.314 RESID 111 (N): CA 53.093 53.093 55.023 -1.930 RESID 111 (N): CB 35.292 35.292 38.361 -3.069 RESID 111 (N): H 7.890 7.890 7.707 0.183 RESID 112 (L): N 118.227 118.227 117.091 1.136 RESID 112 (L): HA 4.115 4.115 4.364 -0.249 RESID 112 (L): CA 52.653 52.653 55.434 -2.781 RESID 112 (L): CB 39.738 39.738 42.303 -2.564 RESID 112 (L): H 7.621 7.621 7.414 0.207 RESID 113 (G): N 106.787 106.787 106.279 0.508 RESID 113 (G): CA 42.536 42.536 45.004 -2.468 RESID 113 (G): H 7.701 7.701 7.650 0.051 RESID 114 (E): N 120.288 120.288 119.222 1.066 RESID 114 (E): HA 4.242 4.242 4.546 -0.304 RESID 114 (E): CA 52.067 52.067 53.789 -1.722 RESID 114 (E): CB 26.616 26.616 30.227 -3.611 RESID 114 (E): H 7.864 7.864 7.791 0.073 RESID 115 (K): N 124.987 124.987 126.033 -1.046 RESID 115 (K): HA 4.223 4.223 4.180 0.043 RESID 115 (K): CA 52.848 52.848 56.646 -3.798 RESID 115 (K): CB 30.957 30.957 31.492 -0.535 RESID 115 (K): H 8.491 8.491 8.412 0.079 RESID 116 (L): N 124.912 124.912 121.484 3.428 RESID 116 (L): HA 4.712 4.712 4.787 -0.075 RESID 116 (L): CA 51.089 51.089 52.447 -1.358 RESID 116 (L): CB 42.588 42.588 43.824 -1.236 RESID 116 (L): H 7.978 7.978 7.698 0.280 RESID 117 (T): N 114.220 114.220 113.524 0.696 RESID 117 (T): HA 4.302 4.302 4.467 -0.165 RESID 117 (T): CA 57.834 57.834 60.453 -2.619 RESID 117 (T): CB 68.580 68.580 70.544 -1.964 RESID 117 (T): H 9.093 9.093 8.084 1.009 RESID 118 (D): N 120.925 120.925 121.568 -0.643 RESID 118 (D): HA 4.058 4.058 4.265 -0.207 RESID 118 (D): CA 55.243 55.243 57.880 -2.637 RESID 118 (D): CB 37.002 37.002 40.721 -3.719 RESID 118 (D): H 8.764 8.764 8.714 0.050 RESID 119 (E): N 119.395 119.395 117.824 1.571 RESID 119 (E): HA 3.927 3.927 3.994 -0.067 RESID 119 (E): CA 57.149 57.149 59.283 -2.134 RESID 119 (E): CB 25.931 25.931 28.814 -2.883 RESID 119 (E): H 8.509 8.509 8.788 -0.279 RESID 120 (E): N 119.909 119.909 118.769 1.140 RESID 120 (E): HA 3.896 3.896 4.155 -0.259 RESID 120 (E): CA 56.319 56.319 58.493 -2.174 RESID 120 (E): CB 25.830 25.830 29.809 -3.979 RESID 120 (E): H 7.585 7.585 7.719 -0.134 RESID 121 (V): N 122.092 122.092 116.954 5.138 RESID 121 (V): HA 3.442 3.442 3.930 -0.488 RESID 121 (V): CA 64.090 64.090 64.005 0.085 RESID 121 (V): CB 28.680 28.680 31.514 -2.834 RESID 121 (V): H 7.849 7.849 7.235 0.614 RESID 122 (D): N 120.167 120.167 121.199 -1.032 RESID 122 (D): HA 4.157 4.157 4.273 -0.116 RESID 122 (D): CA 54.901 54.901 58.291 -3.390 RESID 122 (D): CB 37.572 37.572 40.902 -3.330 RESID 122 (D): H 7.912 7.912 8.707 -0.795 RESID 123 (E): N 119.087 119.087 118.470 0.617 RESID 123 (E): HA 3.896 3.896 4.113 -0.217 RESID 123 (E): CA 56.612 56.612 58.893 -2.281 RESID 123 (E): CB 26.172 26.172 29.610 -3.438 RESID 123 (E): H 7.839 7.839 7.751 0.088 RESID 124 (M): N 118.897 118.897 118.208 0.689 RESID 124 (M): HA 3.867 3.867 4.240 -0.373 RESID 124 (M): CA 56.905 56.905 59.212 -2.307 RESID 124 (M): CB 29.250 29.250 33.177 -3.927 RESID 124 (M): H 7.433 7.433 7.422 0.011 RESID 125 (I): N 118.001 118.001 116.148 1.853 RESID 125 (I): HA 3.380 3.380 3.908 -0.528 RESID 125 (I): CA 60.131 60.131 64.189 -4.058 RESID 125 (I): CB 33.240 33.240 37.522 -4.282 RESID 125 (I): H 7.658 7.658 8.523 -0.865 RESID 126 (R): N 117.720 117.720 119.569 -1.849 RESID 126 (R): HA 3.883 3.883 4.076 -0.193 RESID 126 (R): CA 56.673 56.673 59.446 -2.773 RESID 126 (R): CB 29.478 29.478 30.233 -0.755 RESID 126 (R): H 7.974 7.974 8.106 -0.132 RESID 127 (E): N 117.050 117.050 116.396 0.654 RESID 127 (E): HA 3.967 3.967 4.249 -0.282 RESID 127 (E): CA 56.319 56.319 57.518 -1.199 RESID 127 (E): CB 26.286 26.286 29.804 -3.518 RESID 127 (E): H 7.635 7.635 7.631 0.004 RESID 128 (A): N 116.966 116.966 118.654 -1.688 RESID 128 (A): HA 4.500 4.500 4.422 0.078 RESID 128 (A): CA 48.205 48.205 52.226 -4.021 RESID 128 (A): CB 20.105 20.105 20.287 -0.182 RESID 128 (A): H 7.155 7.155 7.355 -0.200 RESID 129 (D): N 118.033 118.033 119.350 -1.317 RESID 129 (D): HA 4.351 4.351 4.904 -0.553 RESID 129 (D): CA 51.822 51.822 53.126 -1.304 RESID 129 (D): CB 37.686 37.686 41.978 -4.292 RESID 129 (D): H 7.806 7.806 7.676 0.130 RESID 130 (I): N 127.927 127.927 121.929 5.998 RESID 130 (I): HA 3.797 3.797 4.138 -0.341 RESID 130 (I): CA 60.522 60.522 62.727 -2.205 RESID 130 (I): CB 36.090 36.090 38.068 -1.978 RESID 130 (I): H 8.115 8.115 8.515 -0.400 RESID 131 (D): N 116.634 116.634 119.528 -2.894 RESID 131 (D): HA 4.343 4.343 4.741 -0.398 RESID 131 (D): CA 51.187 51.187 53.488 -2.301 RESID 131 (D): CB 37.468 37.468 41.233 -3.765 RESID 131 (D): H 8.202 8.202 7.939 0.263 RESID 132 (G): N 108.586 108.586 109.001 -0.415 RESID 132 (G): CA 44.638 44.638 46.023 -1.385 RESID 132 (G): H 7.535 7.535 7.464 0.071 RESID 133 (D): N 120.377 120.377 120.277 0.100 RESID 133 (D): HA 4.351 4.351 4.606 -0.255 RESID 133 (D): CA 50.942 50.942 54.627 -3.685 RESID 133 (D): CB 37.458 37.458 41.342 -3.884 RESID 133 (D): H 8.215 8.215 8.859 -0.644 RESID 134 (G): N 112.226 112.226 107.367 4.859 RESID 134 (G): CA 43.122 43.122 45.364 -2.242 RESID 134 (G): H 9.971 9.971 8.599 1.372 RESID 135 (Q): N 115.229 115.229 117.254 -2.025 RESID 135 (Q): HA 4.131 4.131 4.893 -0.762 RESID 135 (Q): CA 50.454 50.454 54.683 -4.229 RESID 135 (Q): CB 30.614 30.614 34.031 -3.417 RESID 135 (Q): H 7.835 7.835 7.557 0.278 RESID 136 (V): N 125.238 125.238 121.284 3.954 RESID 136 (V): HA 5.096 5.096 4.334 0.762 RESID 136 (V): CA 58.713 58.713 60.543 -1.830 RESID 136 (V): CB 31.416 31.416 32.942 -1.526 RESID 136 (V): H 8.958 8.958 9.082 -0.124 RESID 137 (N): N 129.058 129.058 126.204 2.854 RESID 137 (N): HA 5.226 5.226 5.113 0.113 RESID 137 (N): CA 48.352 48.352 53.111 -4.760 RESID 137 (N): CB 35.640 35.640 39.859 -4.219 RESID 137 (N): H 9.435 9.435 8.613 0.822 RESID 138 (Y): N 118.627 118.627 119.747 -1.120 RESID 138 (Y): HA 3.192 3.192 4.720 -1.528 RESID 138 (Y): CA 59.669 59.669 60.997 -1.328 RESID 138 (Y): CB 37.572 37.572 37.940 -0.368 RESID 138 (Y): H 8.146 8.146 8.073 0.073 RESID 139 (E): N 118.701 118.701 119.281 -0.580 RESID 139 (E): HA 3.511 3.511 3.988 -0.477 RESID 139 (E): CA 57.540 57.540 59.079 -1.539 RESID 139 (E): CB 26.274 26.274 28.811 -2.537 RESID 139 (E): H 7.974 7.974 8.075 -0.101 RESID 140 (E): N 119.774 119.774 119.618 0.156 RESID 140 (E): HA 3.911 3.911 4.118 -0.207 RESID 140 (E): CA 56.025 56.025 59.060 -3.035 RESID 140 (E): CB 26.274 26.274 29.440 -3.166 RESID 140 (E): H 8.676 8.676 7.809 0.867 RESID 141 (F): N 124.074 124.074 120.199 3.875 RESID 141 (F): HA 3.647 3.647 4.102 -0.455 RESID 141 (F): CA 59.447 59.447 60.891 -1.444 RESID 141 (F): CB 37.686 37.686 39.039 -1.353 RESID 141 (F): H 8.507 8.507 7.620 0.887 RESID 142 (V): N 119.203 119.203 114.750 4.453 RESID 142 (V): HA 2.958 2.958 3.213 -0.255 RESID 142 (V): CA 64.432 64.432 65.486 -1.054 RESID 142 (V): CB 28.908 28.908 30.445 -1.537 RESID 142 (V): H 8.639 8.639 7.319 1.320 RESID 143 (Q): N 120.173 120.173 120.506 -0.333 RESID 143 (Q): HA 3.671 3.671 3.964 -0.293 RESID 143 (Q): CA 56.514 56.514 58.833 -2.319 RESID 143 (Q): CB 25.246 25.246 28.565 -3.319 RESID 143 (Q): H 7.818 7.818 7.401 0.417 RESID 144 (M): N 118.573 118.573 115.964 2.609 RESID 144 (M): HA 3.882 3.882 4.270 -0.388 RESID 144 (M): CA 55.683 55.683 57.756 -2.073 RESID 144 (M): CB 28.110 28.110 33.071 -4.961 RESID 144 (M): H 7.403 7.403 7.873 -0.470 RESID 145 (M): N 114.053 114.053 117.528 -3.475 RESID 145 (M): HA 3.940 3.940 4.265 -0.325 RESID 145 (M): CA 53.630 53.630 58.507 -4.877 RESID 145 (M): CB 29.592 29.592 32.491 -2.899 RESID 145 (M): H 7.534 7.534 7.016 0.518 RESID 146 (T): N 109.275 109.275 115.794 -6.519 RESID 146 (T): HA 4.175 4.175 4.132 0.043 RESID 146 (T): CA 59.251 59.251 64.465 -5.214 RESID 146 (T): CB 67.896 67.896 69.093 -1.197 RESID 146 (T): H 7.554 7.554 8.015 -0.461 RESID 147 (A): N 126.913 126.913 123.373 3.540 RESID 147 (A): HA 4.117 4.117 4.575 -0.458 RESID 147 (A): CA 50.307 50.307 51.323 -1.016 RESID 147 (A): CB 16.336 16.336 19.929 -3.593 RESID 147 (A): H 7.406 7.406 7.339 0.067 N HA C CA CB H RESID 3 (Q): 1.307 -0.316 ----- -2.725 0.124 0.227 RESID 4 (L): 4.441 -0.822 ----- -3.775 -2.675 -0.427 RESID 5 (T): -0.614 -0.520 ----- -5.835 -0.738 0.711 RESID 6 (E): -1.287 -0.295 ----- -2.278 -0.449 0.332 RESID 7 (E): 3.916 -0.231 ----- -0.635 -3.012 -0.212 RESID 8 (Q): 3.616 -0.287 ----- -2.204 -3.862 0.235 RESID 9 (I): 8.328 -0.904 ----- 3.344 -3.864 0.784 RESID 10 (A): -3.517 -0.341 ----- -1.587 -4.052 -0.012 RESID 11 (E): -0.034 -0.441 ----- -1.273 -3.145 -0.777 RESID 12 (F): 0.169 0.441 ----- -3.994 -4.234 0.362 RESID 13 (K): 4.667 -0.539 ----- -0.756 -2.618 1.186 RESID 14 (E): 2.308 -0.502 ----- -1.230 -3.322 -0.489 RESID 15 (A): 0.041 -0.197 ----- -1.196 -3.309 0.422 RESID 16 (F): -0.918 -0.561 ----- -0.618 -2.339 1.009 RESID 17 (S): -0.233 -0.155 ----- -0.877 -2.012 -0.143 RESID 18 (L): 1.153 0.019 ----- -2.321 -2.422 0.413 RESID 19 (F): 3.068 -0.522 ----- 0.984 -4.987 1.013 RESID 20 (D): -6.717 -0.140 ----- -5.249 -2.645 0.232 RESID 21 (K): 0.739 -0.338 ----- -2.436 -2.700 -0.590 RESID 22 (D): -4.634 -0.142 ----- -4.981 -4.597 0.189 RESID 23 (G): 2.944 ----- ----- -1.693 ----- -1.129 RESID 24 (D): -0.603 -0.395 ----- -2.944 -3.267 -0.210 RESID 25 (G): 6.645 ----- ----- -2.477 ----- 2.426 RESID 26 (T): 3.141 -0.046 ----- -2.998 -1.866 0.385 RESID 27 (I): 8.633 -0.726 ----- -1.636 -2.365 1.698 RESID 28 (T): -3.950 0.316 ----- -6.152 0.232 -0.200 RESID 29 (T): -1.356 -0.529 ----- 1.185 -3.197 0.629 RESID 30 (K): 1.055 -0.332 ----- -1.937 -2.972 -0.335 RESID 31 (E): 3.476 -0.353 ----- -0.319 -1.724 -0.841 RESID 32 (L): 1.106 -0.121 ----- -0.878 -0.124 0.937 RESID 33 (G): -0.161 ----- ----- 0.052 ----- 0.301 RESID 34 (T): 1.412 -0.485 ----- 0.498 -2.390 0.268 RESID 35 (V): 0.803 ----- ----- ----- ----- -0.123 RESID 36 (M): -0.106 -0.451 ----- -1.252 -2.909 0.599 RESID 37 (R): -2.766 0.532 ----- -1.162 -1.554 0.484 RESID 38 (S): 5.084 -0.445 ----- 0.552 1.881 -0.628 RESID 39 (L): -3.641 -0.293 ----- -3.887 -2.988 -0.453 RESID 40 (G): -1.957 ----- ----- -2.766 ----- -0.789 RESID 41 (Q): -0.532 -0.248 ----- -2.837 -0.877 -0.111 RESID 42 (N): -1.526 0.021 ----- -2.239 -3.690 0.108 RESID 43 (P): ----- 0.078 ----- ----- ----- ----- RESID 44 (T): -1.327 -0.176 ----- -2.849 -0.507 0.777 RESID 45 (E): -6.990 0.117 ----- -3.168 -3.139 0.036 RESID 46 (A): 1.840 -0.203 ----- -2.025 -3.398 -0.204 RESID 47 (E): -0.397 -0.249 ----- -2.696 -3.484 -0.106 RESID 48 (L): 3.882 -0.117 ----- -2.856 0.039 0.105 RESID 49 (Q): -1.089 -0.175 ----- -3.163 -0.467 0.269 RESID 50 (D): 0.763 -0.380 ----- -1.769 -3.199 0.105 RESID 51 (M): 1.784 -0.596 ----- -0.347 -4.835 0.097 RESID 52 (I): -2.995 -0.358 ----- -3.245 -3.239 -1.427 RESID 53 (N): -0.079 -0.443 ----- -2.487 -3.522 0.830 RESID 54 (E): 0.023 -0.348 ----- -1.945 -4.109 -0.758 RESID 55 (V): -3.495 0.038 ----- -3.603 -1.403 -0.675 RESID 56 (D): 0.516 -0.231 ----- -1.877 -1.601 -0.385 RESID 57 (A): 7.743 -0.082 ----- -3.065 -2.164 0.192 RESID 58 (D): -3.398 -0.208 ----- -3.284 -4.488 -0.262 RESID 59 (G): -1.374 ----- ----- -1.714 ----- -0.272 RESID 60 (N): -2.689 -0.256 ----- -3.656 -2.444 -0.572 RESID 61 (G): 6.009 ----- ----- -3.567 ----- 1.785 RESID 62 (T): -3.440 0.118 ----- -4.035 ----- 0.177 RESID 63 (I): 3.282 0.590 ----- -2.111 -4.522 0.646 RESID 64 (D): 7.190 -0.232 ----- -2.448 -7.194 0.174 RESID 65 (F): -0.777 -0.041 ----- -2.446 -4.046 0.027 RESID 67 (E): 0.299 -0.227 ----- -2.743 -2.809 -0.882 RESID 68 (F): 3.000 -0.498 ----- -2.439 -1.911 1.044 RESID 69 (L): 1.201 -0.955 ----- -2.479 -3.254 0.668 RESID 70 (T): 4.971 -0.452 ----- -1.522 -3.165 0.033 RESID 71 (M): 0.738 -0.394 ----- -1.385 -1.819 0.246 RESID 72 (M): -1.557 -0.504 ----- -3.303 -3.288 0.487 RESID 73 (A): -0.741 -0.173 ----- -2.562 -2.925 0.650 RESID 74 (R): -1.574 -0.210 ----- -2.735 -2.277 -0.315 RESID 75 (K): -0.681 -0.292 ----- -3.932 -6.183 -0.065 RESID 76 (M): -2.405 -0.167 ----- -1.029 -2.445 0.154 RESID 77 (K): -2.444 -0.227 ----- -1.550 -0.670 0.121 RESID 78 (D): 0.191 -0.121 ----- -2.974 ----- -0.172 RESID 79 (T): -0.765 -0.182 ----- -2.589 -2.412 -0.394 RESID 80 (D): 1.104 -0.401 ----- -3.607 -4.537 -0.044 RESID 81 (S): 0.637 -0.122 ----- -2.788 -2.846 -0.348 RESID 82 (E): 0.861 -0.196 ----- -3.185 0.514 -0.463 RESID 83 (E): 2.632 -0.259 ----- -2.962 0.312 -0.794 RESID 84 (E): -1.079 -0.317 ----- -1.775 -3.730 0.381 RESID 85 (I): 0.169 -0.313 ----- -1.387 -3.871 -0.201 RESID 86 (R): 3.467 -0.228 ----- -0.901 -3.162 -0.301 RESID 87 (E): -0.469 -0.389 ----- -1.508 -3.248 0.191 RESID 88 (A): 1.054 -0.576 ----- -0.248 -4.696 0.419 RESID 89 (F): -2.524 -1.244 ----- -2.105 -3.002 0.391 RESID 90 (R): -1.659 -0.779 ----- -2.165 -2.140 -0.089 RESID 91 (V): 0.794 -0.582 ----- -1.852 -3.390 -0.271 RESID 92 (F): -5.528 -0.400 ----- -0.946 -1.627 -0.820 RESID 93 (D): -1.507 -0.156 ----- -4.041 -5.531 -0.428 RESID 94 (K): 2.142 -0.418 ----- -2.651 -0.849 -0.849 RESID 95 (D): -3.708 -0.250 ----- -4.559 -5.166 0.059 RESID 96 (G): 0.657 ----- ----- -0.932 ----- -0.940 RESID 97 (N): 1.106 -0.375 ----- -2.741 -4.383 -0.099 RESID 98 (G): 5.336 ----- ----- -3.730 ----- 2.006 RESID 99 (Y): -2.011 -0.031 ----- -2.920 -1.676 -0.183 RESID 100 (I): 6.001 0.082 ----- -1.946 -3.996 0.973 RESID 101 (S): 1.103 0.336 ----- -6.026 0.070 0.144 RESID 102 (A): -4.496 -0.424 ----- -1.869 -3.749 0.378 RESID 103 (A): 0.220 -0.521 ----- -0.636 -2.297 -0.110 RESID 104 (E): -0.081 -0.240 ----- -2.772 -3.080 0.251 RESID 105 (L): 2.300 0.112 ----- -2.083 -1.314 0.329 RESID 106 (R): 0.659 -0.118 ----- -1.597 1.057 0.456 RESID 107 (H): 0.307 -0.486 ----- -2.691 -3.638 0.669 RESID 108 (V): -1.010 -0.212 ----- -1.657 -3.100 -0.930 RESID 109 (M): -1.957 -0.008 ----- -2.663 -1.404 -0.423 RESID 110 (T): 3.338 -0.164 ----- -2.486 -2.201 0.799 RESID 111 (N): 3.380 -0.314 ----- -1.930 -3.069 0.183 RESID 112 (L): 1.136 -0.249 ----- -2.781 -2.564 0.207 RESID 113 (G): 0.508 ----- ----- -2.468 ----- 0.051 RESID 114 (E): 1.066 -0.304 ----- -1.722 -3.611 0.073 RESID 115 (K): -1.046 0.043 ----- -3.798 -0.535 0.079 RESID 116 (L): 3.428 -0.075 ----- -1.358 -1.236 0.280 RESID 117 (T): 0.696 -0.165 ----- -2.619 -1.964 1.009 RESID 118 (D): -0.643 -0.207 ----- -2.637 -3.719 0.050 RESID 119 (E): 1.571 -0.067 ----- -2.134 -2.883 -0.279 RESID 120 (E): 1.140 -0.259 ----- -2.174 -3.979 -0.134 RESID 121 (V): 5.138 -0.488 ----- 0.085 -2.834 0.614 RESID 122 (D): -1.032 -0.116 ----- -3.390 -3.330 -0.795 RESID 123 (E): 0.617 -0.217 ----- -2.281 -3.438 0.088 RESID 124 (M): 0.689 -0.373 ----- -2.307 -3.927 0.011 RESID 125 (I): 1.853 -0.528 ----- -4.058 -4.282 -0.865 RESID 126 (R): -1.849 -0.193 ----- -2.773 -0.755 -0.132 RESID 127 (E): 0.654 -0.282 ----- -1.199 -3.518 0.004 RESID 128 (A): -1.688 0.078 ----- -4.021 -0.182 -0.200 RESID 129 (D): -1.317 -0.553 ----- -1.304 -4.292 0.130 RESID 130 (I): 5.998 -0.341 ----- -2.205 -1.978 -0.400 RESID 131 (D): -2.894 -0.398 ----- -2.301 -3.765 0.263 RESID 132 (G): -0.415 ----- ----- -1.385 ----- 0.071 RESID 133 (D): 0.100 -0.255 ----- -3.685 -3.884 -0.644 RESID 134 (G): 4.859 ----- ----- -2.242 ----- 1.372 RESID 135 (Q): -2.025 -0.762 ----- -4.229 -3.417 0.278 RESID 136 (V): 3.954 0.762 ----- -1.830 -1.526 -0.124 RESID 137 (N): 2.854 0.113 ----- -4.760 -4.219 0.822 RESID 138 (Y): -1.120 -1.528 ----- -1.328 -0.368 0.073 RESID 139 (E): -0.580 -0.477 ----- -1.539 -2.537 -0.101 RESID 140 (E): 0.156 -0.207 ----- -3.035 -3.166 0.867 RESID 141 (F): 3.875 -0.455 ----- -1.444 -1.353 0.887 RESID 142 (V): 4.453 -0.255 ----- -1.054 -1.537 1.320 RESID 143 (Q): -0.333 -0.293 ----- -2.319 -3.319 0.417 RESID 144 (M): 2.609 -0.388 ----- -2.073 -4.961 -0.470 RESID 145 (M): -3.475 -0.325 ----- -4.877 -2.899 0.518 RESID 146 (T): -6.519 0.043 ----- -5.214 -1.197 -0.461 RESID 147 (A): 3.540 -0.458 ----- -1.016 -3.593 0.067 DATA CS_STAT_INFO N RMS: 2.985 ppm Count: 144 Average Difference: -0.532 +/- 2.948 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 155 Average Difference: 0.223 +/- 0.322 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: 2.691 ppm Count: 143 Average Difference: 2.304 +/- 1.394 ppm DATA CS_STAT_INFO CB RMS: 3.077 ppm Count: 129 Average Difference: 2.683 +/- 1.512 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 144 Average Difference: -0.104 +/- 0.616 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.378 120.378 119.619 0.759 RESID 2 (D): HA 4.585 4.585 4.680 -0.095 RESID 2 (D): CA 51.960 51.960 54.376 -2.416 RESID 2 (D): H 8.506 8.506 8.605 -0.099 RESID 3 (Q): N 119.707 119.707 117.889 1.818 RESID 3 (Q): HA 4.212 4.212 4.584 -0.372 RESID 3 (Q): CA 52.735 52.735 55.102 -2.367 RESID 3 (Q): CB 31.074 31.074 32.006 -0.932 RESID 3 (Q): H 8.208 8.208 8.005 0.203 RESID 4 (L): N 123.069 123.069 118.535 4.534 RESID 4 (L): HA 4.140 4.140 5.288 -1.148 RESID 4 (L): CA 51.658 51.658 54.963 -3.305 RESID 4 (L): CB 39.624 39.624 41.232 -1.608 RESID 4 (L): H 8.181 8.181 8.749 -0.568 RESID 5 (T): N 112.909 112.909 113.554 -0.645 RESID 5 (T): HA 4.322 4.322 4.401 -0.079 RESID 5 (T): CA 57.687 57.687 62.663 -4.976 RESID 5 (T): CB 68.580 68.580 69.923 -1.343 RESID 5 (T): H 8.607 8.607 7.999 0.608 RESID 6 (E): N 120.224 120.224 121.637 -1.413 RESID 6 (E): HA 3.825 3.825 4.125 -0.300 RESID 6 (E): CA 57.247 57.247 59.286 -2.039 RESID 6 (E): CB 29.136 29.136 29.555 -0.419 RESID 6 (E): H 8.877 8.877 8.562 0.315 RESID 7 (E): N 119.350 119.350 118.704 0.646 RESID 7 (E): HA 3.917 3.917 4.109 -0.192 RESID 7 (E): CA 57.198 57.198 60.009 -2.811 RESID 7 (E): CB 26.274 26.274 29.211 -2.937 RESID 7 (E): H 8.524 8.524 8.781 -0.257 RESID 8 (Q): N 119.917 119.917 117.387 2.530 RESID 8 (Q): HA 3.903 3.903 4.312 -0.409 RESID 8 (Q): CA 55.976 55.976 58.063 -2.087 RESID 8 (Q): CB 26.400 26.400 28.635 -2.235 RESID 8 (Q): H 7.603 7.603 8.180 -0.577 RESID 9 (I): N 119.503 119.503 117.210 2.293 RESID 9 (I): HA 3.639 3.639 4.285 -0.646 RESID 9 (I): CA 63.796 63.796 61.187 2.609 RESID 9 (I): CB 35.178 35.178 37.989 -2.811 RESID 9 (I): H 8.260 8.260 7.435 0.825 RESID 10 (A): N 121.044 121.044 124.080 -3.036 RESID 10 (A): HA 3.961 3.961 4.312 -0.351 RESID 10 (A): CA 52.702 52.702 54.506 -1.804 RESID 10 (A): CB 15.114 15.114 18.831 -3.717 RESID 10 (A): H 7.840 7.840 7.997 -0.157 RESID 11 (E): N 119.113 119.113 117.791 1.322 RESID 11 (E): HA 3.908 3.908 4.486 -0.578 RESID 11 (E): CA 56.563 56.563 57.895 -1.332 RESID 11 (E): CB 26.400 26.400 30.258 -3.858 RESID 11 (E): H 7.635 7.635 7.908 -0.273 RESID 12 (F): N 119.574 119.574 120.667 -1.093 RESID 12 (F): HA 4.786 4.786 4.386 0.400 RESID 12 (F): CA 56.954 56.954 61.479 -4.525 RESID 12 (F): CB 35.064 35.064 39.599 -4.535 RESID 12 (F): H 8.441 8.441 7.821 0.620 RESID 13 (K): N 123.454 123.454 119.089 4.365 RESID 13 (K): HA 3.903 3.903 4.324 -0.421 RESID 13 (K): CA 57.296 57.296 58.322 -1.026 RESID 13 (K): CB 29.592 29.592 32.096 -2.504 RESID 13 (K): H 9.103 9.103 7.798 1.305 RESID 14 (E): N 119.525 119.525 117.455 2.070 RESID 14 (E): HA 3.911 3.911 4.462 -0.551 RESID 14 (E): CA 56.465 56.465 58.708 -2.243 RESID 14 (E): CB 26.502 26.502 30.401 -3.899 RESID 14 (E): H 7.667 7.667 8.172 -0.505 RESID 15 (A): N 121.983 121.983 123.577 -1.594 RESID 15 (A): HA 3.961 3.961 4.261 -0.299 RESID 15 (A): CA 52.751 52.751 54.987 -2.236 RESID 15 (A): CB 15.228 15.228 18.640 -3.412 RESID 15 (A): H 7.816 7.816 7.829 -0.013 RESID 16 (F): N 118.874 118.874 119.271 -0.397 RESID 16 (F): HA 3.095 3.095 4.255 -1.160 RESID 16 (F): CA 59.544 59.544 60.290 -0.746 RESID 16 (F): CB 36.774 36.774 39.358 -2.584 RESID 16 (F): H 8.764 8.764 8.407 0.357 RESID 17 (S): N 111.578 111.578 113.735 -2.157 RESID 17 (S): HA 3.979 3.979 4.213 -0.234 RESID 17 (S): CA 58.567 58.567 61.139 -2.572 RESID 17 (S): CB 60.600 60.600 62.963 -2.363 RESID 17 (S): H 7.825 7.825 8.245 -0.420 RESID 18 (L): N 121.167 121.167 120.815 0.352 RESID 18 (L): HA 3.947 3.947 4.016 -0.069 RESID 18 (L): CA 54.608 54.608 57.334 -2.726 RESID 18 (L): CB 39.638 39.638 42.195 -2.557 RESID 18 (L): H 7.240 7.240 7.448 -0.208 RESID 19 (F): N 114.405 114.405 117.326 -2.921 RESID 19 (F): HA 3.911 3.911 4.394 -0.483 RESID 19 (F): CA 57.247 57.247 60.334 -3.087 RESID 19 (F): CB 33.810 33.810 39.812 -6.002 RESID 19 (F): H 7.090 7.090 7.928 -0.838 RESID 20 (D): N 115.823 115.823 119.761 -3.938 RESID 20 (D): HA 4.476 4.476 4.455 0.021 RESID 20 (D): CA 49.476 49.476 54.803 -5.327 RESID 20 (D): CB 36.782 36.782 39.015 -2.233 RESID 20 (D): H 7.662 7.662 7.779 -0.117 RESID 21 (K): N 124.906 124.906 123.118 1.788 RESID 21 (K): HA 3.786 3.786 4.087 -0.301 RESID 21 (K): CA 56.025 56.025 58.009 -1.984 RESID 21 (K): CB 29.700 29.700 32.350 -2.650 RESID 21 (K): H 7.539 7.539 8.092 -0.553 RESID 22 (D): N 113.550 113.550 118.110 -4.560 RESID 22 (D): HA 4.431 4.431 4.612 -0.181 RESID 22 (D): CA 49.965 49.965 55.241 -5.276 RESID 22 (D): CB 36.774 36.774 41.266 -4.492 RESID 22 (D): H 7.965 7.965 7.662 0.303 RESID 23 (G): N 109.354 109.354 106.780 2.574 RESID 23 (G): CA 44.442 44.442 46.204 -1.762 RESID 23 (G): H 7.606 7.606 8.588 -0.982 RESID 24 (D): N 120.643 120.643 120.630 0.013 RESID 24 (D): HA 4.355 4.355 4.737 -0.382 RESID 24 (D): CA 51.040 51.040 53.914 -2.874 RESID 24 (D): CB 37.686 37.686 41.033 -3.348 RESID 24 (D): H 8.266 8.266 8.331 -0.065 RESID 25 (G): N 113.205 113.205 106.362 6.843 RESID 25 (G): CA 42.683 42.683 45.140 -2.457 RESID 25 (G): H 10.545 10.545 8.358 2.187 RESID 26 (T): N 112.852 112.852 109.474 3.378 RESID 26 (T): HA 5.170 5.170 5.715 -0.545 RESID 26 (T): CA 56.954 56.954 59.959 -3.005 RESID 26 (T): CB 69.948 69.948 71.793 -1.845 RESID 26 (T): H 8.020 8.020 7.499 0.521 RESID 27 (I): N 127.005 127.005 120.474 6.531 RESID 27 (I): HA 3.827 3.827 4.505 -0.678 RESID 27 (I): CA 57.931 57.931 59.036 -1.105 RESID 27 (I): CB 37.230 37.230 41.127 -3.897 RESID 27 (I): H 9.689 9.689 7.881 1.808 RESID 28 (T): N 116.439 116.439 117.226 -0.787 RESID 28 (T): HA 4.642 4.642 4.323 0.319 RESID 28 (T): CA 56.612 56.612 62.894 -6.282 RESID 28 (T): CB 69.606 69.606 69.440 0.166 RESID 28 (T): H 8.275 8.275 8.655 -0.380 RESID 29 (T): N 113.287 113.287 118.900 -5.613 RESID 29 (T): HA 3.635 3.635 4.134 -0.499 RESID 29 (T): CA 63.845 63.845 65.225 -1.380 RESID 29 (T): CB 65.616 65.616 68.811 -3.195 RESID 29 (T): H 9.054 9.054 8.708 0.346 RESID 30 (K): N 121.230 121.230 118.926 2.304 RESID 30 (K): HA 3.903 3.903 4.119 -0.216 RESID 30 (K): CA 56.465 56.465 58.562 -2.098 RESID 30 (K): CB 29.700 29.700 32.013 -2.313 RESID 30 (K): H 7.578 7.578 8.350 -0.772 RESID 31 (E): N 122.002 122.002 118.274 3.728 RESID 31 (E): HA 3.863 3.863 4.176 -0.313 RESID 31 (E): CA 57.149 57.149 58.743 -1.594 RESID 31 (E): CB 26.058 26.058 30.016 -3.958 RESID 31 (E): H 7.712 7.712 7.371 0.341 RESID 32 (L): N 119.130 119.130 119.956 -0.826 RESID 32 (L): HA 3.925 3.925 4.093 -0.168 RESID 32 (L): CA 55.529 55.529 57.808 -2.279 RESID 32 (L): CB 39.981 39.981 41.777 -1.796 RESID 32 (L): H 8.509 8.509 7.700 0.809 RESID 33 (G): N 103.747 103.747 104.674 -0.927 RESID 33 (G): CA 45.664 45.664 46.813 -1.149 RESID 33 (G): H 8.388 8.388 7.911 0.477 RESID 34 (T): N 117.487 117.487 117.551 -0.064 RESID 34 (T): HA 3.795 3.795 4.192 -0.397 RESID 34 (T): CA 64.285 64.285 63.856 0.429 RESID 34 (T): CB 66.186 66.186 68.294 -2.108 RESID 34 (T): H 7.935 7.935 7.760 0.175 RESID 35 (V): N 120.287 120.287 119.156 1.131 RESID 35 (V): H 7.089 7.089 7.136 -0.047 RESID 36 (M): N 117.816 117.816 118.304 -0.488 RESID 36 (M): HA 3.911 3.911 4.141 -0.230 RESID 36 (M): CA 57.101 57.101 58.836 -1.735 RESID 36 (M): CB 29.929 29.929 32.235 -2.306 RESID 36 (M): H 8.318 8.318 7.427 0.891 RESID 37 (R): N 117.706 117.706 118.622 -0.916 RESID 37 (R): HA 4.698 4.698 4.129 0.569 RESID 37 (R): CA 56.172 56.172 58.749 -2.577 RESID 37 (R): CB 27.084 27.084 29.555 -2.471 RESID 37 (R): H 8.233 8.233 8.595 -0.362 RESID 38 (S): N 118.974 118.974 113.826 5.148 RESID 38 (S): HA 4.187 4.187 4.417 -0.230 RESID 38 (S): CA 59.251 59.251 60.503 -1.252 RESID 38 (S): CB 67.782 67.782 63.326 4.456 RESID 38 (S): H 7.874 7.874 7.575 0.299 RESID 39 (L): N 118.835 118.835 122.172 -3.337 RESID 39 (L): HA 4.139 4.139 4.328 -0.189 RESID 39 (L): CA 51.333 51.333 54.609 -3.276 RESID 39 (L): CB 39.638 39.638 41.775 -2.137 RESID 39 (L): H 7.248 7.248 7.685 -0.437 RESID 40 (G): N 104.990 104.990 107.118 -2.128 RESID 40 (G): CA 42.878 42.878 45.534 -2.656 RESID 40 (G): H 7.471 7.471 7.616 -0.145 RESID 41 (Q): N 118.032 118.032 118.441 -0.409 RESID 41 (Q): HA 4.370 4.370 4.580 -0.210 RESID 41 (Q): CA 51.187 51.187 53.995 -2.808 RESID 41 (Q): CB 30.618 30.618 31.524 -0.906 RESID 41 (Q): H 7.860 7.860 7.679 0.181 RESID 42 (N): N 115.671 115.671 117.437 -1.766 RESID 42 (N): HA 5.094 5.094 5.080 0.014 RESID 42 (N): CA 48.694 48.694 50.864 -2.170 RESID 42 (N): CB 36.554 36.554 40.013 -3.459 RESID 42 (N): H 8.561 8.561 8.493 0.068 RESID 43 (P): HA 4.711 4.711 4.560 0.151 RESID 44 (T): N 113.509 113.509 121.017 -7.508 RESID 44 (T): HA 4.321 4.321 4.379 -0.058 RESID 44 (T): CA 57.638 57.638 61.458 -3.820 RESID 44 (T): CB 68.466 68.466 67.449 1.017 RESID 44 (T): H 8.882 8.882 8.196 0.686 RESID 45 (E): N 120.506 120.506 127.345 -6.839 RESID 45 (E): HA 3.880 3.880 3.912 -0.032 RESID 45 (E): CA 57.101 57.101 59.702 -2.601 RESID 45 (E): CB 26.274 26.274 29.637 -3.363 RESID 45 (E): H 8.662 8.662 8.030 0.632 RESID 46 (A): N 120.586 120.586 119.846 0.740 RESID 46 (A): HA 3.925 3.925 4.200 -0.275 RESID 46 (A): CA 52.311 52.311 54.144 -1.833 RESID 46 (A): CB 15.080 15.080 18.175 -3.095 RESID 46 (A): H 8.139 8.139 8.385 -0.246 RESID 47 (E): N 118.171 118.171 119.360 -1.189 RESID 47 (E): HA 3.876 3.876 4.123 -0.247 RESID 47 (E): CA 56.270 56.270 58.990 -2.720 RESID 47 (E): CB 26.286 26.286 29.577 -3.291 RESID 47 (E): H 7.597 7.597 8.223 -0.626 RESID 48 (L): N 120.228 120.228 116.998 3.230 RESID 48 (L): HA 3.927 3.927 4.141 -0.214 RESID 48 (L): CA 55.048 55.048 57.899 -2.851 RESID 48 (L): CB 39.981 39.981 40.140 -0.159 RESID 48 (L): H 7.848 7.848 7.462 0.386 RESID 49 (Q): N 117.910 117.910 119.390 -1.480 RESID 49 (Q): HA 3.901 3.901 4.105 -0.204 RESID 49 (Q): CA 55.732 55.732 58.837 -3.105 RESID 49 (Q): CB 27.882 27.882 28.645 -0.763 RESID 49 (Q): H 8.037 8.037 8.100 -0.063 RESID 50 (D): N 119.284 119.284 119.689 -0.405 RESID 50 (D): HA 4.157 4.157 4.486 -0.329 RESID 50 (D): CA 54.706 54.706 56.773 -2.067 RESID 50 (D): CB 37.572 37.572 40.687 -3.115 RESID 50 (D): H 8.010 8.010 7.774 0.236 RESID 51 (M): N 119.245 119.245 117.348 1.897 RESID 51 (M): HA 3.923 3.923 4.530 -0.607 RESID 51 (M): CA 56.563 56.563 56.531 0.032 RESID 51 (M): CB 29.478 29.478 33.900 -4.422 RESID 51 (M): H 7.614 7.614 7.574 0.040 RESID 52 (I): N 117.584 117.584 121.461 -3.877 RESID 52 (I): HA 3.328 3.328 3.701 -0.373 RESID 52 (I): CA 61.890 61.890 64.755 -2.865 RESID 52 (I): CB 34.494 34.494 37.131 -2.637 RESID 52 (I): H 7.514 7.514 8.896 -1.382 RESID 53 (N): N 117.126 117.126 117.254 -0.128 RESID 53 (N): HA 4.222 4.222 4.496 -0.274 RESID 53 (N): CA 53.093 53.093 56.461 -3.368 RESID 53 (N): CB 35.292 35.292 38.467 -3.175 RESID 53 (N): H 8.418 8.418 7.773 0.645 RESID 54 (E): N 116.380 116.380 117.015 -0.635 RESID 54 (E): HA 3.903 3.903 4.248 -0.345 RESID 54 (E): CA 56.123 56.123 58.090 -1.966 RESID 54 (E): CB 26.400 26.400 30.041 -3.640 RESID 54 (E): H 7.466 7.466 8.116 -0.650 RESID 55 (V): N 108.622 108.622 111.602 -2.980 RESID 55 (V): HA 4.314 4.314 4.445 -0.131 RESID 55 (V): CA 58.176 58.176 62.133 -3.957 RESID 55 (V): CB 30.162 30.162 32.698 -2.536 RESID 55 (V): H 7.044 7.044 7.610 -0.566 RESID 56 (D): N 121.430 121.430 121.168 0.262 RESID 56 (D): HA 4.390 4.390 4.749 -0.359 RESID 56 (D): CA 50.991 50.991 52.061 -1.070 RESID 56 (D): CB 36.896 36.896 38.546 -1.650 RESID 56 (D): H 7.561 7.561 8.431 -0.870 RESID 57 (A): N 131.840 131.840 123.939 7.901 RESID 57 (A): HA 4.053 4.053 4.132 -0.079 RESID 57 (A): CA 51.480 51.480 54.572 -3.092 RESID 57 (A): CB 16.793 16.793 18.919 -2.126 RESID 57 (A): H 8.357 8.357 7.557 0.800 RESID 58 (D): N 113.565 113.565 116.909 -3.344 RESID 58 (D): HA 4.490 4.490 4.696 -0.206 RESID 58 (D): CA 49.916 49.916 53.329 -3.413 RESID 58 (D): CB 36.774 36.774 41.301 -4.527 RESID 58 (D): H 7.985 7.985 8.269 -0.284 RESID 59 (G): N 108.187 108.187 109.570 -1.383 RESID 59 (G): CA 44.491 44.491 46.246 -1.755 RESID 59 (G): H 7.424 7.424 7.830 -0.406 RESID 60 (N): N 118.065 118.065 121.663 -3.598 RESID 60 (N): HA 4.446 4.446 4.740 -0.294 RESID 60 (N): CA 49.769 49.769 53.199 -3.430 RESID 60 (N): CB 36.554 36.554 38.833 -2.279 RESID 60 (N): H 7.919 7.919 8.483 -0.564 RESID 61 (G): N 113.247 113.247 107.448 5.799 RESID 61 (G): CA 42.878 42.878 46.446 -3.568 RESID 61 (G): H 10.485 10.485 8.726 1.759 RESID 62 (T): N 108.699 108.699 112.760 -4.061 RESID 62 (T): HA 4.580 4.580 4.426 0.154 RESID 62 (T): CA 56.661 56.661 60.801 -4.140 RESID 62 (T): H 7.511 7.511 7.167 0.344 RESID 63 (I): N 122.834 122.834 120.301 2.533 RESID 63 (I): HA 5.054 5.054 4.357 0.697 RESID 63 (I): CA 57.101 57.101 59.489 -2.388 RESID 63 (I): CB 37.344 37.344 41.579 -4.235 RESID 63 (I): H 8.741 8.741 8.090 0.651 RESID 64 (D): N 127.818 127.818 126.326 1.492 RESID 64 (D): HA 5.238 5.238 5.424 -0.186 RESID 64 (D): CA 49.378 49.378 52.338 -2.960 RESID 64 (D): CB 36.782 36.782 43.721 -6.939 RESID 64 (D): H 8.702 8.702 8.706 -0.004 RESID 65 (F): N 118.653 118.653 120.193 -1.540 RESID 65 (F): HA 3.861 3.861 4.624 -0.763 RESID 65 (F): CA 60.717 60.717 62.983 -2.266 RESID 65 (F): CB 33.126 33.126 37.927 -4.801 RESID 65 (F): H 8.847 8.847 8.875 -0.028 RESID 67 (E): N 117.631 117.631 115.776 1.855 RESID 67 (E): HA 3.903 3.903 4.328 -0.425 RESID 67 (E): CA 56.337 56.337 56.342 -0.005 RESID 67 (E): CB 26.045 26.045 28.394 -2.349 RESID 67 (E): H 7.940 7.940 8.794 -0.854 RESID 68 (F): N 123.289 123.289 122.268 1.021 RESID 68 (F): HA 3.840 3.840 4.178 -0.338 RESID 68 (F): CA 58.727 58.727 61.416 -2.689 RESID 68 (F): CB 37.572 37.572 39.254 -1.681 RESID 68 (F): H 8.757 8.757 7.617 1.140 RESID 69 (L): N 118.867 118.867 117.048 1.819 RESID 69 (L): HA 3.245 3.245 4.014 -0.769 RESID 69 (L): CA 55.158 55.158 56.818 -1.660 RESID 69 (L): CB 38.256 38.256 41.419 -3.163 RESID 69 (L): H 8.403 8.403 8.204 0.199 RESID 70 (T): N 116.302 116.302 110.197 6.105 RESID 70 (T): HA 3.624 3.624 3.992 -0.368 RESID 70 (T): CA 63.843 63.843 64.968 -1.125 RESID 70 (T): CB 65.502 65.502 68.774 -3.272 RESID 70 (T): H 7.540 7.540 7.786 -0.246 RESID 71 (M): N 121.710 121.710 120.612 1.098 RESID 71 (M): HA 3.903 3.903 4.213 -0.310 RESID 71 (M): CA 56.303 56.303 57.517 -1.214 RESID 71 (M): CB 29.706 29.706 31.860 -2.154 RESID 71 (M): H 7.723 7.723 7.575 0.148 RESID 72 (M): N 116.535 116.535 116.939 -0.404 RESID 72 (M): HA 3.773 3.773 4.316 -0.543 RESID 72 (M): CA 53.307 53.307 56.712 -3.405 RESID 72 (M): CB 28.787 28.787 32.201 -3.414 RESID 72 (M): H 7.982 7.982 7.744 0.238 RESID 73 (A): N 121.584 121.584 122.631 -1.047 RESID 73 (A): HA 3.880 3.880 4.018 -0.138 RESID 73 (A): CA 52.095 52.095 54.604 -2.509 RESID 73 (A): CB 15.342 15.342 18.097 -2.755 RESID 73 (A): H 8.074 8.074 7.413 0.661 RESID 74 (R): N 115.784 115.784 117.443 -1.659 RESID 74 (R): HA 3.903 3.903 4.099 -0.196 RESID 74 (R): CA 55.731 55.731 58.483 -2.752 RESID 74 (R): CB 27.987 27.987 30.251 -2.264 RESID 74 (R): H 7.358 7.358 7.657 -0.299 RESID 75 (K): N 117.245 117.245 117.255 -0.010 RESID 75 (K): HA 3.949 3.949 4.255 -0.306 RESID 75 (K): CA 53.947 53.947 57.640 -3.693 RESID 75 (K): CB 26.400 26.400 32.553 -6.153 RESID 75 (K): H 7.640 7.640 7.923 -0.283 RESID 76 (M): N 117.971 117.971 120.160 -2.189 RESID 76 (M): HA 4.242 4.242 4.423 -0.181 RESID 76 (M): CA 53.947 53.947 55.031 -1.084 RESID 76 (M): CB 29.478 29.478 31.377 -1.899 RESID 76 (M): H 7.794 7.794 7.654 0.140 RESID 77 (K): N 119.902 119.902 122.923 -3.021 RESID 77 (K): HA 4.152 4.152 4.371 -0.219 RESID 77 (K): CA 54.283 54.283 55.671 -1.388 RESID 77 (K): CB 29.478 29.478 30.306 -0.828 RESID 77 (K): H 7.622 7.622 7.596 0.026 RESID 78 (D): N 119.146 119.146 119.713 -0.567 RESID 78 (D): HA 4.243 4.243 4.358 -0.115 RESID 78 (D): CA 52.061 52.061 54.991 -2.930 RESID 78 (D): H 7.991 7.991 8.112 -0.121 RESID 79 (T): N 112.750 112.750 111.123 1.627 RESID 79 (T): HA 4.170 4.170 4.333 -0.163 RESID 79 (T): CA 59.030 59.030 61.799 -2.769 RESID 79 (T): CB 67.668 67.668 70.040 -2.372 RESID 79 (T): H 7.587 7.587 7.801 -0.214 RESID 80 (D): N 122.888 122.888 121.934 0.954 RESID 80 (D): HA 4.371 4.371 4.760 -0.389 RESID 80 (D): CA 50.850 50.850 54.489 -3.639 RESID 80 (D): CB 37.353 37.353 42.289 -4.936 RESID 80 (D): H 8.354 8.354 8.645 -0.291 RESID 81 (S): N 117.571 117.571 115.307 2.264 RESID 81 (S): HA 4.115 4.115 4.315 -0.200 RESID 81 (S): CA 57.717 57.717 60.817 -3.100 RESID 81 (S): CB 60.884 60.884 63.795 -2.911 RESID 81 (S): H 8.232 8.232 8.562 -0.330 RESID 82 (E): N 121.860 121.860 121.907 -0.047 RESID 82 (E): HA 3.883 3.883 4.048 -0.165 RESID 82 (E): CA 56.707 56.707 59.672 -2.965 RESID 82 (E): CB 29.592 29.592 29.179 0.413 RESID 82 (E): H 8.364 8.364 8.747 -0.383 RESID 83 (E): N 119.398 119.398 117.580 1.818 RESID 83 (E): HA 3.883 3.883 4.101 -0.218 RESID 83 (E): CA 56.606 56.606 59.446 -2.840 RESID 83 (E): CB 29.364 29.364 29.303 0.061 RESID 83 (E): H 8.032 8.032 8.905 -0.873 RESID 84 (E): N 118.279 118.279 119.027 -0.748 RESID 84 (E): HA 3.871 3.871 4.220 -0.349 RESID 84 (E): CA 56.606 56.606 58.415 -1.809 RESID 84 (E): CB 25.817 25.817 29.619 -3.802 RESID 84 (E): H 8.153 8.153 7.736 0.417 RESID 85 (I): N 120.970 120.970 120.289 0.681 RESID 85 (I): HA 3.612 3.612 3.960 -0.348 RESID 85 (I): CA 63.439 63.439 64.807 -1.368 RESID 85 (I): CB 34.608 34.608 38.517 -3.909 RESID 85 (I): H 7.927 7.927 8.062 -0.135 RESID 86 (R): N 121.766 121.766 118.908 2.858 RESID 86 (R): HA 4.008 4.008 4.182 -0.174 RESID 86 (R): CA 57.515 57.515 59.468 -1.952 RESID 86 (R): CB 26.856 26.856 29.820 -2.965 RESID 86 (R): H 8.233 8.233 8.539 -0.306 RESID 87 (E): N 118.369 118.369 120.163 -1.794 RESID 87 (E): HA 3.902 3.902 4.245 -0.343 RESID 87 (E): CA 56.606 56.606 57.949 -1.343 RESID 87 (E): CB 25.817 25.817 29.225 -3.408 RESID 87 (E): H 8.156 8.156 8.101 0.055 RESID 88 (A): N 120.337 120.337 120.271 0.066 RESID 88 (A): HA 3.949 3.949 4.599 -0.650 RESID 88 (A): CA 52.263 52.263 52.553 -0.290 RESID 88 (A): CB 15.080 15.080 20.041 -4.961 RESID 88 (A): H 7.877 7.877 7.578 0.299 RESID 89 (F): N 118.191 118.191 121.477 -3.286 RESID 89 (F): HA 3.115 3.115 4.449 -1.334 RESID 89 (F): CA 59.703 59.703 61.517 -1.814 RESID 89 (F): CB 36.774 36.774 40.204 -3.430 RESID 89 (F): H 8.459 8.459 8.104 0.355 RESID 90 (R): N 115.953 115.953 119.238 -3.285 RESID 90 (R): HA 3.905 3.905 4.391 -0.486 RESID 90 (R): CA 56.168 56.168 59.098 -2.930 RESID 90 (R): CB 27.654 27.654 29.802 -2.148 RESID 90 (R): H 7.764 7.764 7.900 -0.136 RESID 91 (V): N 118.202 118.202 117.981 0.221 RESID 91 (V): HA 3.285 3.285 3.785 -0.500 RESID 91 (V): CA 63.357 63.357 64.966 -1.609 RESID 91 (V): CB 28.444 28.444 31.848 -3.404 RESID 91 (V): H 7.229 7.229 7.424 -0.195 RESID 92 (F): N 112.447 112.447 118.157 -5.710 RESID 92 (F): HA 3.945 3.945 4.270 -0.325 RESID 92 (F): CA 58.029 58.029 58.689 -0.660 RESID 92 (F): CB 38.838 38.838 40.301 -1.463 RESID 92 (F): H 6.699 6.699 7.244 -0.545 RESID 93 (D): N 116.461 116.461 117.892 -1.431 RESID 93 (D): HA 4.476 4.476 4.528 -0.052 RESID 93 (D): CA 49.525 49.525 53.505 -3.980 RESID 93 (D): CB 35.183 35.183 40.716 -5.533 RESID 93 (D): H 7.881 7.881 8.215 -0.334 RESID 94 (K): N 125.494 125.494 123.327 2.167 RESID 94 (K): HA 3.668 3.668 4.042 -0.374 RESID 94 (K): CA 55.976 55.976 58.702 -2.725 RESID 94 (K): CB 31.414 31.414 32.387 -0.973 RESID 94 (K): H 7.596 7.596 8.644 -1.048 RESID 95 (D): N 114.015 114.015 117.847 -3.832 RESID 95 (D): HA 4.415 4.415 4.682 -0.267 RESID 95 (D): CA 50.307 50.307 54.957 -4.650 RESID 95 (D): CB 36.774 36.774 42.584 -5.811 RESID 95 (D): H 8.097 8.097 7.688 0.409 RESID 96 (G): N 109.147 109.147 107.559 1.588 RESID 96 (G): CA 44.344 44.344 45.223 -0.879 RESID 96 (G): H 7.677 7.677 8.413 -0.736 RESID 97 (N): N 119.575 119.575 119.028 0.547 RESID 97 (N): HA 4.500 4.500 4.925 -0.425 RESID 97 (N): CA 49.916 49.916 52.583 -2.667 RESID 97 (N): CB 35.183 35.183 39.016 -3.833 RESID 97 (N): H 8.252 8.252 8.244 0.008 RESID 98 (G): N 112.465 112.465 105.925 6.540 RESID 98 (G): CA 42.292 42.292 45.833 -3.541 RESID 98 (G): H 10.462 10.462 8.402 2.060 RESID 99 (Y): N 116.256 116.256 117.981 -1.725 RESID 99 (Y): HA 4.882 4.882 4.833 0.049 RESID 99 (Y): CA 53.582 53.582 56.818 -3.236 RESID 99 (Y): CB 39.981 39.981 41.884 -1.903 RESID 99 (Y): H 7.557 7.557 7.623 -0.066 RESID 100 (I): N 126.957 126.957 121.626 5.331 RESID 100 (I): HA 4.457 4.457 4.181 0.276 RESID 100 (I): CA 58.616 58.616 60.938 -2.322 RESID 100 (I): CB 36.432 36.432 39.636 -3.204 RESID 100 (I): H 9.972 9.972 9.086 0.886 RESID 101 (S): N 123.739 123.739 122.617 1.122 RESID 101 (S): HA 4.711 4.711 4.391 0.320 RESID 101 (S): CA 52.897 52.897 58.739 -5.841 RESID 101 (S): CB 64.134 64.134 64.016 0.118 RESID 101 (S): H 8.844 8.844 8.679 0.165 RESID 102 (A): N 123.028 123.028 127.731 -4.703 RESID 102 (A): HA 3.711 3.711 4.154 -0.443 RESID 102 (A): CA 53.093 53.093 55.015 -1.922 RESID 102 (A): CB 15.114 15.114 18.975 -3.861 RESID 102 (A): H 9.178 9.178 8.712 0.466 RESID 103 (A): N 118.443 118.443 118.536 -0.093 RESID 103 (A): HA 3.861 3.861 4.473 -0.612 RESID 103 (A): CA 52.409 52.409 52.575 -0.166 RESID 103 (A): CB 15.456 15.456 17.703 -2.247 RESID 103 (A): H 8.132 8.132 8.337 -0.205 RESID 104 (E): N 120.139 120.139 120.714 -0.575 RESID 104 (E): HA 3.839 3.839 4.161 -0.322 RESID 104 (E): CA 56.563 56.563 59.493 -2.930 RESID 104 (E): CB 26.400 26.400 29.643 -3.243 RESID 104 (E): H 7.786 7.786 7.649 0.137 RESID 105 (L): N 121.545 121.545 119.399 2.146 RESID 105 (L): HA 3.902 3.902 3.980 -0.078 RESID 105 (L): CA 55.732 55.732 58.063 -2.331 RESID 105 (L): CB 40.209 40.209 41.767 -1.558 RESID 105 (L): H 8.240 8.240 8.100 0.140 RESID 106 (R): N 118.625 118.625 115.847 2.778 RESID 106 (R): HA 3.839 3.839 4.002 -0.163 RESID 106 (R): CA 57.345 57.345 58.972 -1.627 RESID 106 (R): CB 30.390 30.390 29.751 0.639 RESID 106 (R): H 8.761 8.761 8.302 0.459 RESID 107 (H): N 119.052 119.052 117.679 1.373 RESID 107 (H): HA 3.902 3.902 4.402 -0.500 RESID 107 (H): CA 56.807 56.807 59.345 -2.538 RESID 107 (H): CB 27.198 27.198 30.650 -3.452 RESID 107 (H): H 7.946 7.946 7.529 0.417 RESID 108 (V): N 119.160 119.160 119.762 -0.602 RESID 108 (V): HA 3.442 3.442 3.726 -0.284 RESID 108 (V): CA 64.285 64.285 66.088 -1.803 RESID 108 (V): CB 28.908 28.908 31.681 -2.773 RESID 108 (V): H 7.736 7.736 8.999 -1.263 RESID 109 (M): N 115.333 115.333 118.451 -3.118 RESID 109 (M): HA 4.139 4.139 4.043 0.096 RESID 109 (M): CA 54.686 54.686 57.644 -2.958 RESID 109 (M): CB 29.706 29.706 31.680 -1.974 RESID 109 (M): H 8.074 8.074 8.152 -0.078 RESID 110 (T): N 116.714 116.714 114.857 1.857 RESID 110 (T): HA 3.935 3.935 4.074 -0.139 RESID 110 (T): CA 63.845 63.845 65.765 -1.920 RESID 110 (T): CB 66.072 66.072 68.325 -2.252 RESID 110 (T): H 8.515 8.515 7.624 0.891 RESID 111 (N): N 123.784 123.784 119.146 4.638 RESID 111 (N): HA 4.242 4.242 4.554 -0.312 RESID 111 (N): CA 53.093 53.093 55.186 -2.093 RESID 111 (N): CB 35.292 35.292 38.403 -3.111 RESID 111 (N): H 7.890 7.890 7.514 0.376 RESID 112 (L): N 118.227 118.227 118.135 0.092 RESID 112 (L): HA 4.115 4.115 4.337 -0.222 RESID 112 (L): CA 52.653 52.653 54.021 -1.368 RESID 112 (L): CB 39.738 39.738 41.170 -1.432 RESID 112 (L): H 7.621 7.621 7.395 0.226 RESID 113 (G): N 106.787 106.787 105.748 1.039 RESID 113 (G): CA 42.536 42.536 44.989 -2.453 RESID 113 (G): H 7.701 7.701 7.477 0.224 RESID 114 (E): N 120.288 120.288 119.164 1.124 RESID 114 (E): HA 4.242 4.242 4.522 -0.280 RESID 114 (E): CA 52.067 52.067 53.809 -1.742 RESID 114 (E): CB 26.616 26.616 29.762 -3.147 RESID 114 (E): H 7.864 7.864 7.826 0.038 RESID 115 (K): N 124.987 124.987 125.801 -0.814 RESID 115 (K): HA 4.223 4.223 4.284 -0.061 RESID 115 (K): CA 52.848 52.848 56.454 -3.606 RESID 115 (K): CB 30.957 30.957 31.286 -0.329 RESID 115 (K): H 8.491 8.491 8.409 0.082 RESID 116 (L): N 124.912 124.912 122.642 2.270 RESID 116 (L): HA 4.712 4.712 4.731 -0.019 RESID 116 (L): CA 51.089 51.089 52.950 -1.861 RESID 116 (L): CB 42.588 42.588 44.247 -1.659 RESID 116 (L): H 7.978 7.978 7.773 0.205 RESID 117 (T): N 114.220 114.220 114.162 0.058 RESID 117 (T): HA 4.302 4.302 4.371 -0.069 RESID 117 (T): CA 57.834 57.834 61.342 -3.508 RESID 117 (T): CB 68.580 68.580 70.440 -1.860 RESID 117 (T): H 9.093 9.093 7.929 1.164 RESID 118 (D): N 120.925 120.925 121.097 -0.172 RESID 118 (D): HA 4.058 4.058 4.238 -0.180 RESID 118 (D): CA 55.243 55.243 58.299 -3.056 RESID 118 (D): CB 37.002 37.002 41.030 -4.028 RESID 118 (D): H 8.764 8.764 8.745 0.019 RESID 119 (E): N 119.395 119.395 117.947 1.448 RESID 119 (E): HA 3.927 3.927 3.958 -0.031 RESID 119 (E): CA 57.149 57.149 59.219 -2.070 RESID 119 (E): CB 25.931 25.931 28.923 -2.992 RESID 119 (E): H 8.509 8.509 8.720 -0.211 RESID 120 (E): N 119.909 119.909 118.535 1.374 RESID 120 (E): HA 3.896 3.896 4.181 -0.285 RESID 120 (E): CA 56.319 56.319 58.505 -2.186 RESID 120 (E): CB 25.830 25.830 29.642 -3.812 RESID 120 (E): H 7.585 7.585 7.770 -0.185 RESID 121 (V): N 122.092 122.092 116.751 5.341 RESID 121 (V): HA 3.442 3.442 4.021 -0.579 RESID 121 (V): CA 64.090 64.090 64.860 -0.770 RESID 121 (V): CB 28.680 28.680 31.125 -2.445 RESID 121 (V): H 7.849 7.849 7.264 0.585 RESID 122 (D): N 120.167 120.167 121.316 -1.149 RESID 122 (D): HA 4.157 4.157 4.325 -0.168 RESID 122 (D): CA 54.901 54.901 58.407 -3.506 RESID 122 (D): CB 37.572 37.572 40.960 -3.388 RESID 122 (D): H 7.912 7.912 8.810 -0.898 RESID 123 (E): N 119.087 119.087 118.814 0.273 RESID 123 (E): HA 3.896 3.896 4.125 -0.229 RESID 123 (E): CA 56.612 56.612 58.898 -2.286 RESID 123 (E): CB 26.172 26.172 29.651 -3.479 RESID 123 (E): H 7.839 7.839 7.655 0.184 RESID 124 (M): N 118.897 118.897 118.215 0.682 RESID 124 (M): HA 3.867 3.867 4.241 -0.374 RESID 124 (M): CA 56.905 56.905 59.253 -2.348 RESID 124 (M): CB 29.250 29.250 33.217 -3.967 RESID 124 (M): H 7.433 7.433 7.415 0.018 RESID 125 (I): N 118.001 118.001 115.144 2.857 RESID 125 (I): HA 3.380 3.380 3.953 -0.573 RESID 125 (I): CA 60.131 60.131 63.834 -3.703 RESID 125 (I): CB 33.240 33.240 37.675 -4.435 RESID 125 (I): H 7.658 7.658 8.511 -0.853 RESID 126 (R): N 117.720 117.720 120.307 -2.587 RESID 126 (R): HA 3.883 3.883 4.014 -0.131 RESID 126 (R): CA 56.673 56.673 59.462 -2.789 RESID 126 (R): CB 29.478 29.478 30.318 -0.840 RESID 126 (R): H 7.974 7.974 8.147 -0.173 RESID 127 (E): N 117.050 117.050 117.110 -0.060 RESID 127 (E): HA 3.967 3.967 4.218 -0.251 RESID 127 (E): CA 56.319 56.319 58.309 -1.990 RESID 127 (E): CB 26.286 26.286 29.761 -3.475 RESID 127 (E): H 7.635 7.635 7.665 -0.030 RESID 128 (A): N 116.966 116.966 120.210 -3.244 RESID 128 (A): HA 4.500 4.500 4.321 0.179 RESID 128 (A): CA 48.205 48.205 52.406 -4.201 RESID 128 (A): CB 20.105 20.105 19.796 0.309 RESID 128 (A): H 7.155 7.155 7.246 -0.091 RESID 129 (D): N 118.033 118.033 119.210 -1.177 RESID 129 (D): HA 4.351 4.351 4.876 -0.525 RESID 129 (D): CA 51.822 51.822 53.295 -1.473 RESID 129 (D): CB 37.686 37.686 42.086 -4.400 RESID 129 (D): H 7.806 7.806 7.617 0.189 RESID 130 (I): N 127.927 127.927 122.253 5.674 RESID 130 (I): HA 3.797 3.797 4.126 -0.329 RESID 130 (I): CA 60.522 60.522 62.731 -2.209 RESID 130 (I): CB 36.090 36.090 38.108 -2.018 RESID 130 (I): H 8.115 8.115 8.244 -0.129 RESID 131 (D): N 116.634 116.634 119.777 -3.143 RESID 131 (D): HA 4.343 4.343 4.692 -0.349 RESID 131 (D): CA 51.187 51.187 53.536 -2.349 RESID 131 (D): CB 37.468 37.468 41.292 -3.824 RESID 131 (D): H 8.202 8.202 7.843 0.359 RESID 132 (G): N 108.586 108.586 108.607 -0.021 RESID 132 (G): CA 44.638 44.638 45.891 -1.253 RESID 132 (G): H 7.535 7.535 7.664 -0.129 RESID 133 (D): N 120.377 120.377 120.158 0.219 RESID 133 (D): HA 4.351 4.351 4.571 -0.220 RESID 133 (D): CA 50.942 50.942 54.379 -3.437 RESID 133 (D): CB 37.458 37.458 41.240 -3.782 RESID 133 (D): H 8.215 8.215 8.768 -0.553 RESID 134 (G): N 112.226 112.226 107.431 4.795 RESID 134 (G): CA 43.122 43.122 45.326 -2.204 RESID 134 (G): H 9.971 9.971 8.553 1.418 RESID 135 (Q): N 115.229 115.229 117.084 -1.855 RESID 135 (Q): HA 4.131 4.131 4.822 -0.691 RESID 135 (Q): CA 50.454 50.454 54.661 -4.207 RESID 135 (Q): CB 30.614 30.614 33.995 -3.381 RESID 135 (Q): H 7.835 7.835 7.523 0.312 RESID 136 (V): N 125.238 125.238 121.697 3.541 RESID 136 (V): HA 5.096 5.096 4.361 0.735 RESID 136 (V): CA 58.713 58.713 60.198 -1.485 RESID 136 (V): CB 31.416 31.416 32.698 -1.282 RESID 136 (V): H 8.958 8.958 9.044 -0.086 RESID 137 (N): N 129.058 129.058 126.275 2.783 RESID 137 (N): HA 5.226 5.226 4.738 0.488 RESID 137 (N): CA 48.352 48.352 51.718 -3.366 RESID 137 (N): CB 35.640 35.640 38.810 -3.170 RESID 137 (N): H 9.435 9.435 8.623 0.812 RESID 138 (Y): N 118.627 118.627 118.493 0.134 RESID 138 (Y): HA 3.192 3.192 4.488 -1.296 RESID 138 (Y): CA 59.669 59.669 61.149 -1.480 RESID 138 (Y): CB 37.572 37.572 37.799 -0.227 RESID 138 (Y): H 8.146 8.146 7.780 0.366 RESID 139 (E): N 118.701 118.701 118.632 0.069 RESID 139 (E): HA 3.511 3.511 3.969 -0.458 RESID 139 (E): CA 57.540 57.540 59.086 -1.546 RESID 139 (E): CB 26.274 26.274 28.802 -2.528 RESID 139 (E): H 7.974 7.974 7.908 0.066 RESID 140 (E): N 119.774 119.774 119.204 0.570 RESID 140 (E): HA 3.911 3.911 4.111 -0.200 RESID 140 (E): CA 56.025 56.025 58.626 -2.601 RESID 140 (E): CB 26.274 26.274 29.668 -3.394 RESID 140 (E): H 8.676 8.676 7.590 1.086 RESID 141 (F): N 124.074 124.074 120.147 3.927 RESID 141 (F): HA 3.647 3.647 4.083 -0.436 RESID 141 (F): CA 59.447 59.447 61.051 -1.604 RESID 141 (F): CB 37.686 37.686 38.796 -1.110 RESID 141 (F): H 8.507 8.507 7.534 0.973 RESID 142 (V): N 119.203 119.203 114.540 4.663 RESID 142 (V): HA 2.958 2.958 3.189 -0.231 RESID 142 (V): CA 64.432 64.432 65.466 -1.034 RESID 142 (V): CB 28.908 28.908 31.028 -2.120 RESID 142 (V): H 8.639 8.639 7.211 1.428 RESID 143 (Q): N 120.173 120.173 120.460 -0.287 RESID 143 (Q): HA 3.671 3.671 3.957 -0.286 RESID 143 (Q): CA 56.514 56.514 58.732 -2.218 RESID 143 (Q): CB 25.246 25.246 28.645 -3.400 RESID 143 (Q): H 7.818 7.818 7.489 0.329 RESID 144 (M): N 118.573 118.573 115.645 2.928 RESID 144 (M): HA 3.882 3.882 4.406 -0.524 RESID 144 (M): CA 55.683 55.683 57.177 -1.494 RESID 144 (M): CB 28.110 28.110 32.842 -4.732 RESID 144 (M): H 7.403 7.403 8.113 -0.710 RESID 145 (M): N 114.053 114.053 117.593 -3.540 RESID 145 (M): HA 3.940 3.940 4.335 -0.395 RESID 145 (M): CA 53.630 53.630 58.584 -4.954 RESID 145 (M): CB 29.592 29.592 32.660 -3.068 RESID 145 (M): H 7.534 7.534 7.101 0.433 RESID 146 (T): N 109.275 109.275 115.764 -6.489 RESID 146 (T): HA 4.175 4.175 4.162 0.013 RESID 146 (T): CA 59.251 59.251 64.365 -5.114 RESID 146 (T): CB 67.896 67.896 69.135 -1.238 RESID 146 (T): H 7.554 7.554 8.025 -0.471 RESID 147 (A): N 126.913 126.913 122.793 4.120 RESID 147 (A): HA 4.117 4.117 4.562 -0.445 RESID 147 (A): CA 50.307 50.307 51.070 -0.763 RESID 147 (A): CB 16.336 16.336 19.803 -3.467 RESID 147 (A): H 7.406 7.406 7.380 0.026 N HA C CA CB H RESID 3 (Q): 1.818 -0.372 ----- -2.367 -0.932 0.203 RESID 4 (L): 4.534 -1.148 ----- -3.305 -1.608 -0.568 RESID 5 (T): -0.645 -0.079 ----- -4.976 -1.343 0.608 RESID 6 (E): -1.413 -0.300 ----- -2.039 -0.419 0.315 RESID 7 (E): 0.646 -0.192 ----- -2.811 -2.937 -0.257 RESID 8 (Q): 2.530 -0.409 ----- -2.087 -2.235 -0.577 RESID 9 (I): 2.293 -0.646 ----- 2.609 -2.811 0.825 RESID 10 (A): -3.036 -0.351 ----- -1.804 -3.717 -0.157 RESID 11 (E): 1.322 -0.578 ----- -1.332 -3.858 -0.273 RESID 12 (F): -1.093 0.400 ----- -4.525 -4.535 0.620 RESID 13 (K): 4.365 -0.421 ----- -1.026 -2.504 1.305 RESID 14 (E): 2.070 -0.551 ----- -2.243 -3.899 -0.505 RESID 15 (A): -1.594 -0.299 ----- -2.236 -3.412 -0.013 RESID 16 (F): -0.397 -1.160 ----- -0.746 -2.584 0.357 RESID 17 (S): -2.157 -0.234 ----- -2.572 -2.363 -0.420 RESID 18 (L): 0.352 -0.069 ----- -2.726 -2.557 -0.208 RESID 19 (F): -2.921 -0.483 ----- -3.087 -6.002 -0.838 RESID 20 (D): -3.938 0.021 ----- -5.327 -2.233 -0.117 RESID 21 (K): 1.788 -0.301 ----- -1.984 -2.650 -0.553 RESID 22 (D): -4.560 -0.181 ----- -5.276 -4.492 0.303 RESID 23 (G): 2.574 ----- ----- -1.762 ----- -0.982 RESID 24 (D): 0.013 -0.382 ----- -2.874 -3.348 -0.065 RESID 25 (G): 6.843 ----- ----- -2.457 ----- 2.187 RESID 26 (T): 3.378 -0.545 ----- -3.005 -1.845 0.521 RESID 27 (I): 6.531 -0.678 ----- -1.105 -3.897 1.808 RESID 28 (T): -0.787 0.319 ----- -6.282 0.166 -0.380 RESID 29 (T): -5.613 -0.499 ----- -1.380 -3.195 0.346 RESID 30 (K): 2.304 -0.216 ----- -2.098 -2.313 -0.772 RESID 31 (E): 3.728 -0.313 ----- -1.594 -3.958 0.341 RESID 32 (L): -0.826 -0.168 ----- -2.279 -1.796 0.809 RESID 33 (G): -0.927 ----- ----- -1.149 ----- 0.477 RESID 34 (T): -0.064 -0.397 ----- 0.429 -2.108 0.175 RESID 35 (V): 1.131 ----- ----- ----- ----- -0.047 RESID 36 (M): -0.488 -0.230 ----- -1.735 -2.306 0.891 RESID 37 (R): -0.916 0.569 ----- -2.577 -2.471 -0.362 RESID 38 (S): 5.148 -0.230 ----- -1.252 4.456 0.299 RESID 39 (L): -3.337 -0.189 ----- -3.276 -2.137 -0.437 RESID 40 (G): -2.128 ----- ----- -2.656 ----- -0.145 RESID 41 (Q): -0.409 -0.210 ----- -2.808 -0.906 0.181 RESID 42 (N): -1.766 0.014 ----- -2.170 -3.459 0.068 RESID 43 (P): ----- 0.151 ----- ----- ----- ----- RESID 44 (T): -7.508 -0.058 ----- -3.820 1.017 0.686 RESID 45 (E): -6.839 -0.032 ----- -2.601 -3.363 0.632 RESID 46 (A): 0.740 -0.275 ----- -1.833 -3.095 -0.246 RESID 47 (E): -1.189 -0.247 ----- -2.720 -3.291 -0.626 RESID 48 (L): 3.230 -0.214 ----- -2.851 -0.159 0.386 RESID 49 (Q): -1.480 -0.204 ----- -3.105 -0.763 -0.063 RESID 50 (D): -0.405 -0.329 ----- -2.067 -3.115 0.236 RESID 51 (M): 1.897 -0.607 ----- 0.032 -4.422 0.040 RESID 52 (I): -3.877 -0.373 ----- -2.865 -2.637 -1.382 RESID 53 (N): -0.128 -0.274 ----- -3.368 -3.175 0.645 RESID 54 (E): -0.635 -0.345 ----- -1.966 -3.640 -0.650 RESID 55 (V): -2.980 -0.131 ----- -3.957 -2.536 -0.566 RESID 56 (D): 0.262 -0.359 ----- -1.070 -1.650 -0.870 RESID 57 (A): 7.901 -0.079 ----- -3.092 -2.126 0.800 RESID 58 (D): -3.344 -0.206 ----- -3.413 -4.527 -0.284 RESID 59 (G): -1.383 ----- ----- -1.755 ----- -0.406 RESID 60 (N): -3.598 -0.294 ----- -3.430 -2.279 -0.564 RESID 61 (G): 5.799 ----- ----- -3.568 ----- 1.759 RESID 62 (T): -4.061 0.154 ----- -4.140 ----- 0.344 RESID 63 (I): 2.533 0.697 ----- -2.388 -4.235 0.651 RESID 64 (D): 1.492 -0.186 ----- -2.960 -6.939 -0.004 RESID 65 (F): -1.540 -0.763 ----- -2.266 -4.801 -0.028 RESID 67 (E): 1.855 -0.425 ----- -0.005 -2.349 -0.854 RESID 68 (F): 1.021 -0.338 ----- -2.689 -1.681 1.140 RESID 69 (L): 1.819 -0.769 ----- -1.660 -3.163 0.199 RESID 70 (T): 6.105 -0.368 ----- -1.125 -3.272 -0.246 RESID 71 (M): 1.098 -0.310 ----- -1.214 -2.154 0.148 RESID 72 (M): -0.404 -0.543 ----- -3.405 -3.414 0.238 RESID 73 (A): -1.047 -0.138 ----- -2.509 -2.755 0.661 RESID 74 (R): -1.659 -0.196 ----- -2.752 -2.264 -0.299 RESID 75 (K): -0.010 -0.306 ----- -3.693 -6.153 -0.283 RESID 76 (M): -2.189 -0.181 ----- -1.084 -1.899 0.140 RESID 77 (K): -3.021 -0.219 ----- -1.388 -0.828 0.026 RESID 78 (D): -0.567 -0.115 ----- -2.930 ----- -0.121 RESID 79 (T): 1.627 -0.163 ----- -2.769 -2.372 -0.214 RESID 80 (D): 0.954 -0.389 ----- -3.639 -4.936 -0.291 RESID 81 (S): 2.264 -0.200 ----- -3.100 -2.911 -0.330 RESID 82 (E): -0.047 -0.165 ----- -2.965 0.413 -0.383 RESID 83 (E): 1.818 -0.218 ----- -2.840 0.061 -0.873 RESID 84 (E): -0.748 -0.349 ----- -1.809 -3.802 0.417 RESID 85 (I): 0.681 -0.348 ----- -1.368 -3.909 -0.135 RESID 86 (R): 2.858 -0.174 ----- -1.952 -2.965 -0.306 RESID 87 (E): -1.794 -0.343 ----- -1.343 -3.408 0.055 RESID 88 (A): 0.066 -0.650 ----- -0.290 -4.961 0.299 RESID 89 (F): -3.286 -1.334 ----- -1.814 -3.430 0.355 RESID 90 (R): -3.285 -0.486 ----- -2.930 -2.148 -0.136 RESID 91 (V): 0.221 -0.500 ----- -1.609 -3.404 -0.195 RESID 92 (F): -5.710 -0.325 ----- -0.660 -1.463 -0.545 RESID 93 (D): -1.431 -0.052 ----- -3.980 -5.533 -0.334 RESID 94 (K): 2.167 -0.374 ----- -2.725 -0.973 -1.048 RESID 95 (D): -3.832 -0.267 ----- -4.650 -5.811 0.409 RESID 96 (G): 1.588 ----- ----- -0.879 ----- -0.736 RESID 97 (N): 0.547 -0.425 ----- -2.667 -3.833 0.008 RESID 98 (G): 6.540 ----- ----- -3.541 ----- 2.060 RESID 99 (Y): -1.725 0.049 ----- -3.236 -1.903 -0.066 RESID 100 (I): 5.331 0.276 ----- -2.322 -3.204 0.886 RESID 101 (S): 1.122 0.320 ----- -5.841 0.118 0.165 RESID 102 (A): -4.703 -0.443 ----- -1.922 -3.861 0.466 RESID 103 (A): -0.093 -0.612 ----- -0.166 -2.247 -0.205 RESID 104 (E): -0.575 -0.322 ----- -2.930 -3.243 0.137 RESID 105 (L): 2.146 -0.078 ----- -2.331 -1.558 0.140 RESID 106 (R): 2.778 -0.163 ----- -1.627 0.639 0.459 RESID 107 (H): 1.373 -0.500 ----- -2.538 -3.452 0.417 RESID 108 (V): -0.602 -0.284 ----- -1.803 -2.773 -1.263 RESID 109 (M): -3.118 0.096 ----- -2.958 -1.974 -0.078 RESID 110 (T): 1.857 -0.139 ----- -1.920 -2.252 0.891 RESID 111 (N): 4.638 -0.312 ----- -2.093 -3.111 0.376 RESID 112 (L): 0.092 -0.222 ----- -1.368 -1.432 0.226 RESID 113 (G): 1.039 ----- ----- -2.453 ----- 0.224 RESID 114 (E): 1.124 -0.280 ----- -1.742 -3.147 0.038 RESID 115 (K): -0.814 -0.061 ----- -3.606 -0.329 0.082 RESID 116 (L): 2.270 -0.019 ----- -1.861 -1.659 0.205 RESID 117 (T): 0.058 -0.069 ----- -3.508 -1.860 1.164 RESID 118 (D): -0.172 -0.180 ----- -3.056 -4.028 0.019 RESID 119 (E): 1.448 -0.031 ----- -2.070 -2.992 -0.211 RESID 120 (E): 1.374 -0.285 ----- -2.186 -3.812 -0.185 RESID 121 (V): 5.341 -0.579 ----- -0.770 -2.445 0.585 RESID 122 (D): -1.149 -0.168 ----- -3.506 -3.388 -0.898 RESID 123 (E): 0.273 -0.229 ----- -2.286 -3.479 0.184 RESID 124 (M): 0.682 -0.374 ----- -2.348 -3.967 0.018 RESID 125 (I): 2.857 -0.573 ----- -3.703 -4.435 -0.853 RESID 126 (R): -2.587 -0.131 ----- -2.789 -0.840 -0.173 RESID 127 (E): -0.060 -0.251 ----- -1.990 -3.475 -0.030 RESID 128 (A): -3.244 0.179 ----- -4.201 0.309 -0.091 RESID 129 (D): -1.177 -0.525 ----- -1.473 -4.400 0.189 RESID 130 (I): 5.674 -0.329 ----- -2.209 -2.018 -0.129 RESID 131 (D): -3.143 -0.349 ----- -2.349 -3.824 0.359 RESID 132 (G): -0.021 ----- ----- -1.253 ----- -0.129 RESID 133 (D): 0.219 -0.220 ----- -3.437 -3.782 -0.553 RESID 134 (G): 4.795 ----- ----- -2.204 ----- 1.418 RESID 135 (Q): -1.855 -0.691 ----- -4.207 -3.381 0.312 RESID 136 (V): 3.541 0.735 ----- -1.485 -1.282 -0.086 RESID 137 (N): 2.783 0.488 ----- -3.366 -3.170 0.812 RESID 138 (Y): 0.134 -1.296 ----- -1.480 -0.227 0.366 RESID 139 (E): 0.069 -0.458 ----- -1.546 -2.528 0.066 RESID 140 (E): 0.570 -0.200 ----- -2.601 -3.394 1.086 RESID 141 (F): 3.927 -0.436 ----- -1.604 -1.110 0.973 RESID 142 (V): 4.663 -0.231 ----- -1.034 -2.120 1.428 RESID 143 (Q): -0.287 -0.286 ----- -2.218 -3.400 0.329 RESID 144 (M): 2.928 -0.524 ----- -1.494 -4.732 -0.710 RESID 145 (M): -3.540 -0.395 ----- -4.954 -3.068 0.433 RESID 146 (T): -6.489 0.013 ----- -5.114 -1.238 -0.471 RESID 147 (A): 4.120 -0.445 ----- -0.763 -3.467 0.026 DATA CS_STAT_INFO N RMS: 2.916 ppm Count: 144 Average Difference: -0.264 +/- 2.914 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 155 Average Difference: 0.218 +/- 0.338 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: 2.715 ppm Count: 143 Average Difference: 2.415 +/- 1.245 ppm DATA CS_STAT_INFO CB RMS: 3.096 ppm Count: 129 Average Difference: 2.668 +/- 1.576 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 144 Average Difference: -0.087 +/- 0.618 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.378 120.378 121.509 -1.131 RESID 2 (D): HA 4.585 4.585 4.832 -0.247 RESID 2 (D): CA 51.960 51.960 53.635 -1.675 RESID 2 (D): H 8.506 8.506 8.365 0.141 RESID 3 (Q): N 119.707 119.707 119.527 0.180 RESID 3 (Q): HA 4.212 4.212 4.651 -0.439 RESID 3 (Q): CA 52.735 52.735 55.320 -2.585 RESID 3 (Q): CB 31.074 31.074 31.825 -0.751 RESID 3 (Q): H 8.208 8.208 8.514 -0.306 RESID 4 (L): N 123.069 123.069 122.119 0.950 RESID 4 (L): HA 4.140 4.140 4.936 -0.796 RESID 4 (L): CA 51.658 51.658 55.093 -3.435 RESID 4 (L): CB 39.624 39.624 42.546 -2.922 RESID 4 (L): H 8.181 8.181 8.593 -0.412 RESID 5 (T): N 112.909 112.909 113.798 -0.889 RESID 5 (T): HA 4.322 4.322 4.266 0.056 RESID 5 (T): CA 57.687 57.687 64.887 -7.200 RESID 5 (T): CB 68.580 68.580 68.894 -0.314 RESID 5 (T): H 8.607 8.607 7.911 0.696 RESID 6 (E): N 120.224 120.224 121.234 -1.010 RESID 6 (E): HA 3.825 3.825 4.160 -0.335 RESID 6 (E): CA 57.247 57.247 59.431 -2.184 RESID 6 (E): CB 29.136 29.136 29.360 -0.224 RESID 6 (E): H 8.877 8.877 8.577 0.300 RESID 7 (E): N 119.350 119.350 117.641 1.709 RESID 7 (E): HA 3.917 3.917 4.140 -0.223 RESID 7 (E): CA 57.198 57.198 59.451 -2.253 RESID 7 (E): CB 26.274 26.274 29.238 -2.964 RESID 7 (E): H 8.524 8.524 8.785 -0.261 RESID 8 (Q): N 119.917 119.917 116.066 3.851 RESID 8 (Q): HA 3.903 3.903 4.324 -0.421 RESID 8 (Q): CA 55.976 55.976 57.780 -1.804 RESID 8 (Q): CB 26.400 26.400 29.091 -2.691 RESID 8 (Q): H 7.603 7.603 8.136 -0.533 RESID 9 (I): N 119.503 119.503 116.578 2.925 RESID 9 (I): HA 3.639 3.639 4.182 -0.543 RESID 9 (I): CA 63.796 63.796 62.253 1.543 RESID 9 (I): CB 35.178 35.178 38.977 -3.799 RESID 9 (I): H 8.260 8.260 7.570 0.690 RESID 10 (A): N 121.044 121.044 122.856 -1.812 RESID 10 (A): HA 3.961 3.961 4.236 -0.275 RESID 10 (A): CA 52.702 52.702 55.062 -2.360 RESID 10 (A): CB 15.114 15.114 18.417 -3.303 RESID 10 (A): H 7.840 7.840 7.744 0.096 RESID 11 (E): N 119.113 119.113 118.694 0.419 RESID 11 (E): HA 3.908 3.908 4.432 -0.524 RESID 11 (E): CA 56.563 56.563 57.981 -1.418 RESID 11 (E): CB 26.400 26.400 29.623 -3.223 RESID 11 (E): H 7.635 7.635 8.441 -0.806 RESID 12 (F): N 119.574 119.574 120.720 -1.146 RESID 12 (F): HA 4.786 4.786 4.302 0.484 RESID 12 (F): CA 56.954 56.954 62.152 -5.198 RESID 12 (F): CB 35.064 35.064 39.625 -4.561 RESID 12 (F): H 8.441 8.441 8.360 0.081 RESID 13 (K): N 123.454 123.454 118.454 5.000 RESID 13 (K): HA 3.903 3.903 4.373 -0.470 RESID 13 (K): CA 57.296 57.296 57.999 -0.703 RESID 13 (K): CB 29.592 29.592 32.161 -2.569 RESID 13 (K): H 9.103 9.103 7.891 1.212 RESID 14 (E): N 119.525 119.525 116.373 3.152 RESID 14 (E): HA 3.911 3.911 4.394 -0.483 RESID 14 (E): CA 56.465 56.465 57.844 -1.379 RESID 14 (E): CB 26.502 26.502 30.390 -3.888 RESID 14 (E): H 7.667 7.667 7.945 -0.278 RESID 15 (A): N 121.983 121.983 122.165 -0.182 RESID 15 (A): HA 3.961 3.961 4.223 -0.262 RESID 15 (A): CA 52.751 52.751 54.791 -2.040 RESID 15 (A): CB 15.228 15.228 19.142 -3.914 RESID 15 (A): H 7.816 7.816 7.953 -0.137 RESID 16 (F): N 118.874 118.874 118.893 -0.019 RESID 16 (F): HA 3.095 3.095 4.109 -1.014 RESID 16 (F): CA 59.544 59.544 61.312 -1.768 RESID 16 (F): CB 36.774 36.774 39.488 -2.714 RESID 16 (F): H 8.764 8.764 8.732 0.032 RESID 17 (S): N 111.578 111.578 112.580 -1.002 RESID 17 (S): HA 3.979 3.979 4.309 -0.330 RESID 17 (S): CA 58.567 58.567 60.254 -1.687 RESID 17 (S): CB 60.600 60.600 62.983 -2.383 RESID 17 (S): H 7.825 7.825 8.687 -0.862 RESID 18 (L): N 121.167 121.167 120.103 1.064 RESID 18 (L): HA 3.947 3.947 4.013 -0.066 RESID 18 (L): CA 54.608 54.608 57.116 -2.508 RESID 18 (L): CB 39.638 39.638 42.224 -2.586 RESID 18 (L): H 7.240 7.240 7.233 0.007 RESID 19 (F): N 114.405 114.405 114.504 -0.099 RESID 19 (F): HA 3.911 3.911 4.346 -0.435 RESID 19 (F): CA 57.247 57.247 58.847 -1.600 RESID 19 (F): CB 33.810 33.810 39.782 -5.972 RESID 19 (F): H 7.090 7.090 7.231 -0.141 RESID 20 (D): N 115.823 115.823 120.090 -4.267 RESID 20 (D): HA 4.476 4.476 4.354 0.122 RESID 20 (D): CA 49.476 49.476 55.069 -5.593 RESID 20 (D): CB 36.782 36.782 40.375 -3.593 RESID 20 (D): H 7.662 7.662 8.040 -0.378 RESID 21 (K): N 124.906 124.906 124.372 0.534 RESID 21 (K): HA 3.786 3.786 4.132 -0.346 RESID 21 (K): CA 56.025 56.025 58.066 -2.041 RESID 21 (K): CB 29.700 29.700 32.418 -2.718 RESID 21 (K): H 7.539 7.539 8.137 -0.598 RESID 22 (D): N 113.550 113.550 117.186 -3.636 RESID 22 (D): HA 4.431 4.431 4.701 -0.270 RESID 22 (D): CA 49.965 49.965 55.175 -5.210 RESID 22 (D): CB 36.774 36.774 42.039 -5.265 RESID 22 (D): H 7.965 7.965 7.696 0.269 RESID 23 (G): N 109.354 109.354 108.864 0.490 RESID 23 (G): CA 44.442 44.442 45.971 -1.529 RESID 23 (G): H 7.606 7.606 8.303 -0.697 RESID 24 (D): N 120.643 120.643 120.752 -0.109 RESID 24 (D): HA 4.355 4.355 4.762 -0.407 RESID 24 (D): CA 51.040 51.040 54.514 -3.474 RESID 24 (D): CB 37.686 37.686 41.501 -3.815 RESID 24 (D): H 8.266 8.266 8.208 0.058 RESID 25 (G): N 113.205 113.205 108.381 4.824 RESID 25 (G): CA 42.683 42.683 45.403 -2.720 RESID 25 (G): H 10.545 10.545 8.235 2.310 RESID 26 (T): N 112.852 112.852 110.853 1.999 RESID 26 (T): HA 5.170 5.170 5.635 -0.465 RESID 26 (T): CA 56.954 56.954 60.053 -3.099 RESID 26 (T): CB 69.948 69.948 71.788 -1.841 RESID 26 (T): H 8.020 8.020 8.277 -0.258 RESID 27 (I): N 127.005 127.005 121.555 5.450 RESID 27 (I): HA 3.827 3.827 4.479 -0.652 RESID 27 (I): CA 57.931 57.931 59.466 -1.535 RESID 27 (I): CB 37.230 37.230 40.663 -3.433 RESID 27 (I): H 9.689 9.689 7.798 1.891 RESID 28 (T): N 116.439 116.439 118.493 -2.054 RESID 28 (T): HA 4.642 4.642 4.336 0.306 RESID 28 (T): CA 56.612 56.612 62.515 -5.903 RESID 28 (T): CB 69.606 69.606 69.376 0.230 RESID 28 (T): H 8.275 8.275 8.398 -0.123 RESID 29 (T): N 113.287 113.287 120.458 -7.171 RESID 29 (T): HA 3.635 3.635 4.142 -0.507 RESID 29 (T): CA 63.845 63.845 62.827 1.018 RESID 29 (T): CB 65.616 65.616 68.765 -3.149 RESID 29 (T): H 9.054 9.054 8.657 0.397 RESID 30 (K): N 121.230 121.230 119.254 1.976 RESID 30 (K): HA 3.903 3.903 4.219 -0.316 RESID 30 (K): CA 56.465 56.465 58.522 -2.057 RESID 30 (K): CB 29.700 29.700 32.401 -2.701 RESID 30 (K): H 7.578 7.578 7.938 -0.360 RESID 31 (E): N 122.002 122.002 118.781 3.221 RESID 31 (E): HA 3.863 3.863 4.277 -0.414 RESID 31 (E): CA 57.149 57.149 57.238 -0.089 RESID 31 (E): CB 26.058 26.058 28.958 -2.900 RESID 31 (E): H 7.712 7.712 8.484 -0.772 RESID 32 (L): N 119.130 119.130 119.737 -0.607 RESID 32 (L): HA 3.925 3.925 4.201 -0.276 RESID 32 (L): CA 55.529 55.529 56.787 -1.258 RESID 32 (L): CB 39.981 39.981 41.517 -1.536 RESID 32 (L): H 8.509 8.509 7.918 0.591 RESID 33 (G): N 103.747 103.747 105.382 -1.635 RESID 33 (G): CA 45.664 45.664 45.904 -0.240 RESID 33 (G): H 8.388 8.388 7.653 0.735 RESID 34 (T): N 117.487 117.487 117.137 0.350 RESID 34 (T): HA 3.795 3.795 4.762 -0.967 RESID 34 (T): CA 64.285 64.285 63.541 0.744 RESID 34 (T): CB 66.186 66.186 68.702 -2.516 RESID 34 (T): H 7.935 7.935 7.583 0.352 RESID 35 (V): N 120.287 120.287 119.215 1.072 RESID 35 (V): H 7.089 7.089 7.364 -0.275 RESID 36 (M): N 117.816 117.816 119.113 -1.297 RESID 36 (M): HA 3.911 3.911 4.268 -0.357 RESID 36 (M): CA 57.101 57.101 58.246 -1.145 RESID 36 (M): CB 29.929 29.929 32.202 -2.273 RESID 36 (M): H 8.318 8.318 7.769 0.549 RESID 37 (R): N 117.706 117.706 119.004 -1.298 RESID 37 (R): HA 4.698 4.698 4.178 0.520 RESID 37 (R): CA 56.172 56.172 58.600 -2.428 RESID 37 (R): CB 27.084 27.084 29.789 -2.705 RESID 37 (R): H 8.233 8.233 7.796 0.437 RESID 38 (S): N 118.974 118.974 114.439 4.535 RESID 38 (S): HA 4.187 4.187 4.486 -0.299 RESID 38 (S): CA 59.251 59.251 60.648 -1.397 RESID 38 (S): CB 67.782 67.782 63.716 4.066 RESID 38 (S): H 7.874 7.874 7.798 0.076 RESID 39 (L): N 118.835 118.835 122.570 -3.735 RESID 39 (L): HA 4.139 4.139 4.427 -0.288 RESID 39 (L): CA 51.333 51.333 55.327 -3.994 RESID 39 (L): CB 39.638 39.638 42.088 -2.450 RESID 39 (L): H 7.248 7.248 7.877 -0.629 RESID 40 (G): N 104.990 104.990 106.144 -1.154 RESID 40 (G): CA 42.878 42.878 45.681 -2.803 RESID 40 (G): H 7.471 7.471 7.985 -0.514 RESID 41 (Q): N 118.032 118.032 118.582 -0.550 RESID 41 (Q): HA 4.370 4.370 4.573 -0.203 RESID 41 (Q): CA 51.187 51.187 54.243 -3.056 RESID 41 (Q): CB 30.618 30.618 31.007 -0.389 RESID 41 (Q): H 7.860 7.860 7.887 -0.027 RESID 42 (N): N 115.671 115.671 116.635 -0.964 RESID 42 (N): HA 5.094 5.094 5.019 0.075 RESID 42 (N): CA 48.694 48.694 50.760 -2.066 RESID 42 (N): CB 36.554 36.554 39.421 -2.867 RESID 42 (N): H 8.561 8.561 8.369 0.192 RESID 43 (P): HA 4.711 4.711 4.471 0.240 RESID 44 (T): N 113.509 113.509 117.909 -4.400 RESID 44 (T): HA 4.321 4.321 4.467 -0.146 RESID 44 (T): CA 57.638 57.638 59.865 -2.227 RESID 44 (T): CB 68.466 68.466 68.930 -0.464 RESID 44 (T): H 8.882 8.882 8.347 0.535 RESID 45 (E): N 120.506 120.506 123.927 -3.421 RESID 45 (E): HA 3.880 3.880 3.896 -0.016 RESID 45 (E): CA 57.101 57.101 59.900 -2.799 RESID 45 (E): CB 26.274 26.274 29.618 -3.344 RESID 45 (E): H 8.662 8.662 8.547 0.115 RESID 46 (A): N 120.586 120.586 119.425 1.161 RESID 46 (A): HA 3.925 3.925 4.202 -0.277 RESID 46 (A): CA 52.311 52.311 54.189 -1.878 RESID 46 (A): CB 15.080 15.080 18.459 -3.379 RESID 46 (A): H 8.139 8.139 8.230 -0.091 RESID 47 (E): N 118.171 118.171 118.986 -0.815 RESID 47 (E): HA 3.876 3.876 4.146 -0.270 RESID 47 (E): CA 56.270 56.270 58.802 -2.532 RESID 47 (E): CB 26.286 26.286 29.895 -3.609 RESID 47 (E): H 7.597 7.597 7.989 -0.393 RESID 48 (L): N 120.228 120.228 116.152 4.076 RESID 48 (L): HA 3.927 3.927 4.104 -0.177 RESID 48 (L): CA 55.048 55.048 57.455 -2.407 RESID 48 (L): CB 39.981 39.981 39.758 0.223 RESID 48 (L): H 7.848 7.848 7.424 0.424 RESID 49 (Q): N 117.910 117.910 118.289 -0.379 RESID 49 (Q): HA 3.901 3.901 4.068 -0.167 RESID 49 (Q): CA 55.732 55.732 58.942 -3.210 RESID 49 (Q): CB 27.882 27.882 28.387 -0.504 RESID 49 (Q): H 8.037 8.037 8.252 -0.215 RESID 50 (D): N 119.284 119.284 119.153 0.131 RESID 50 (D): HA 4.157 4.157 4.467 -0.310 RESID 50 (D): CA 54.706 54.706 56.302 -1.596 RESID 50 (D): CB 37.572 37.572 40.916 -3.344 RESID 50 (D): H 8.010 8.010 7.611 0.399 RESID 51 (M): N 119.245 119.245 117.604 1.641 RESID 51 (M): HA 3.923 3.923 4.454 -0.531 RESID 51 (M): CA 56.563 56.563 58.006 -1.443 RESID 51 (M): CB 29.478 29.478 34.418 -4.940 RESID 51 (M): H 7.614 7.614 7.465 0.149 RESID 52 (I): N 117.584 117.584 120.407 -2.823 RESID 52 (I): HA 3.328 3.328 3.790 -0.462 RESID 52 (I): CA 61.890 61.890 64.204 -2.313 RESID 52 (I): CB 34.494 34.494 36.928 -2.434 RESID 52 (I): H 7.514 7.514 9.016 -1.502 RESID 53 (N): N 117.126 117.126 117.385 -0.259 RESID 53 (N): HA 4.222 4.222 4.683 -0.461 RESID 53 (N): CA 53.093 53.093 55.954 -2.861 RESID 53 (N): CB 35.292 35.292 38.933 -3.641 RESID 53 (N): H 8.418 8.418 7.703 0.715 RESID 54 (E): N 116.380 116.380 116.615 -0.235 RESID 54 (E): HA 3.903 3.903 4.216 -0.313 RESID 54 (E): CA 56.123 56.123 58.105 -1.982 RESID 54 (E): CB 26.400 26.400 30.390 -3.990 RESID 54 (E): H 7.466 7.466 8.294 -0.828 RESID 55 (V): N 108.622 108.622 111.556 -2.934 RESID 55 (V): HA 4.314 4.314 4.233 0.081 RESID 55 (V): CA 58.176 58.176 61.804 -3.628 RESID 55 (V): CB 30.162 30.162 31.848 -1.686 RESID 55 (V): H 7.044 7.044 7.799 -0.755 RESID 56 (D): N 121.430 121.430 121.180 0.250 RESID 56 (D): HA 4.390 4.390 4.709 -0.319 RESID 56 (D): CA 50.991 50.991 51.831 -0.840 RESID 56 (D): CB 36.896 36.896 38.279 -1.383 RESID 56 (D): H 7.561 7.561 7.872 -0.311 RESID 57 (A): N 131.840 131.840 124.851 6.989 RESID 57 (A): HA 4.053 4.053 4.157 -0.104 RESID 57 (A): CA 51.480 51.480 54.626 -3.146 RESID 57 (A): CB 16.793 16.793 19.098 -2.305 RESID 57 (A): H 8.357 8.357 7.982 0.375 RESID 58 (D): N 113.565 113.565 116.836 -3.271 RESID 58 (D): HA 4.490 4.490 4.762 -0.272 RESID 58 (D): CA 49.916 49.916 53.084 -3.168 RESID 58 (D): CB 36.774 36.774 41.392 -4.618 RESID 58 (D): H 7.985 7.985 7.871 0.114 RESID 59 (G): N 108.187 108.187 108.938 -0.751 RESID 59 (G): CA 44.491 44.491 46.235 -1.744 RESID 59 (G): H 7.424 7.424 7.772 -0.348 RESID 60 (N): N 118.065 118.065 120.611 -2.546 RESID 60 (N): HA 4.446 4.446 4.681 -0.235 RESID 60 (N): CA 49.769 49.769 53.298 -3.529 RESID 60 (N): CB 36.554 36.554 39.148 -2.594 RESID 60 (N): H 7.919 7.919 8.459 -0.540 RESID 61 (G): N 113.247 113.247 107.485 5.762 RESID 61 (G): CA 42.878 42.878 46.419 -3.542 RESID 61 (G): H 10.485 10.485 8.540 1.945 RESID 62 (T): N 108.699 108.699 111.776 -3.077 RESID 62 (T): HA 4.580 4.580 4.438 0.142 RESID 62 (T): CA 56.661 56.661 60.732 -4.071 RESID 62 (T): H 7.511 7.511 7.449 0.062 RESID 63 (I): N 122.834 122.834 122.001 0.833 RESID 63 (I): HA 5.054 5.054 4.477 0.577 RESID 63 (I): CA 57.101 57.101 59.089 -1.988 RESID 63 (I): CB 37.344 37.344 41.864 -4.520 RESID 63 (I): H 8.741 8.741 8.083 0.658 RESID 64 (D): N 127.818 127.818 125.491 2.327 RESID 64 (D): HA 5.238 5.238 5.300 -0.062 RESID 64 (D): CA 49.378 49.378 52.606 -3.228 RESID 64 (D): CB 36.782 36.782 42.595 -5.813 RESID 64 (D): H 8.702 8.702 8.475 0.227 RESID 65 (F): N 118.653 118.653 117.700 0.953 RESID 65 (F): HA 3.861 3.861 4.299 -0.438 RESID 65 (F): CA 60.717 60.717 62.840 -2.123 RESID 65 (F): CB 33.126 33.126 37.389 -4.263 RESID 65 (F): H 8.847 8.847 8.747 0.100 RESID 67 (E): N 117.631 117.631 117.343 0.288 RESID 67 (E): HA 3.903 3.903 4.285 -0.382 RESID 67 (E): CA 56.337 56.337 56.460 -0.123 RESID 67 (E): CB 26.045 26.045 29.103 -3.058 RESID 67 (E): H 7.940 7.940 8.833 -0.893 RESID 68 (F): N 123.289 123.289 120.512 2.777 RESID 68 (F): HA 3.840 3.840 4.257 -0.417 RESID 68 (F): CA 58.727 58.727 61.316 -2.590 RESID 68 (F): CB 37.572 37.572 39.316 -1.744 RESID 68 (F): H 8.757 8.757 7.560 1.197 RESID 69 (L): N 118.867 118.867 118.189 0.678 RESID 69 (L): HA 3.245 3.245 4.140 -0.895 RESID 69 (L): CA 55.158 55.158 56.977 -1.819 RESID 69 (L): CB 38.256 38.256 42.046 -3.790 RESID 69 (L): H 8.403 8.403 8.306 0.097 RESID 70 (T): N 116.302 116.302 112.135 4.167 RESID 70 (T): HA 3.624 3.624 4.009 -0.385 RESID 70 (T): CA 63.843 63.843 65.477 -1.634 RESID 70 (T): CB 65.502 65.502 68.444 -2.942 RESID 70 (T): H 7.540 7.540 7.975 -0.435 RESID 71 (M): N 121.710 121.710 121.112 0.598 RESID 71 (M): HA 3.903 3.903 4.274 -0.371 RESID 71 (M): CA 56.303 56.303 57.929 -1.626 RESID 71 (M): CB 29.706 29.706 31.682 -1.976 RESID 71 (M): H 7.723 7.723 7.483 0.240 RESID 72 (M): N 116.535 116.535 117.951 -1.416 RESID 72 (M): HA 3.773 3.773 4.296 -0.523 RESID 72 (M): CA 53.307 53.307 56.872 -3.565 RESID 72 (M): CB 28.787 28.787 31.942 -3.155 RESID 72 (M): H 7.982 7.982 7.710 0.272 RESID 73 (A): N 121.584 121.584 122.844 -1.260 RESID 73 (A): HA 3.880 3.880 4.030 -0.150 RESID 73 (A): CA 52.095 52.095 54.687 -2.592 RESID 73 (A): CB 15.342 15.342 18.108 -2.766 RESID 73 (A): H 8.074 8.074 7.659 0.415 RESID 74 (R): N 115.784 115.784 117.202 -1.418 RESID 74 (R): HA 3.903 3.903 4.112 -0.209 RESID 74 (R): CA 55.731 55.731 58.466 -2.735 RESID 74 (R): CB 27.987 27.987 30.273 -2.286 RESID 74 (R): H 7.358 7.358 7.677 -0.319 RESID 75 (K): N 117.245 117.245 118.094 -0.849 RESID 75 (K): HA 3.949 3.949 4.231 -0.282 RESID 75 (K): CA 53.947 53.947 58.096 -4.149 RESID 75 (K): CB 26.400 26.400 32.621 -6.221 RESID 75 (K): H 7.640 7.640 7.733 -0.093 RESID 76 (M): N 117.971 117.971 120.481 -2.510 RESID 76 (M): HA 4.242 4.242 4.417 -0.175 RESID 76 (M): CA 53.947 53.947 54.790 -0.843 RESID 76 (M): CB 29.478 29.478 31.651 -2.173 RESID 76 (M): H 7.794 7.794 7.760 0.034 RESID 77 (K): N 119.902 119.902 122.447 -2.545 RESID 77 (K): HA 4.152 4.152 4.382 -0.230 RESID 77 (K): CA 54.283 54.283 55.971 -1.688 RESID 77 (K): CB 29.478 29.478 30.214 -0.736 RESID 77 (K): H 7.622 7.622 7.531 0.091 RESID 78 (D): N 119.146 119.146 119.921 -0.775 RESID 78 (D): HA 4.243 4.243 4.399 -0.156 RESID 78 (D): CA 52.061 52.061 54.977 -2.916 RESID 78 (D): H 7.991 7.991 7.986 0.005 RESID 79 (T): N 112.750 112.750 110.635 2.115 RESID 79 (T): HA 4.170 4.170 4.206 -0.036 RESID 79 (T): CA 59.030 59.030 61.878 -2.848 RESID 79 (T): CB 67.668 67.668 69.922 -2.254 RESID 79 (T): H 7.587 7.587 7.680 -0.093 RESID 80 (D): N 122.888 122.888 122.227 0.661 RESID 80 (D): HA 4.371 4.371 4.687 -0.316 RESID 80 (D): CA 50.850 50.850 54.531 -3.681 RESID 80 (D): CB 37.353 37.353 42.425 -5.072 RESID 80 (D): H 8.354 8.354 8.680 -0.326 RESID 81 (S): N 117.571 117.571 115.392 2.179 RESID 81 (S): HA 4.115 4.115 4.333 -0.218 RESID 81 (S): CA 57.717 57.717 61.301 -3.584 RESID 81 (S): CB 60.884 60.884 63.888 -3.004 RESID 81 (S): H 8.232 8.232 8.590 -0.358 RESID 82 (E): N 121.860 121.860 121.621 0.239 RESID 82 (E): HA 3.883 3.883 4.002 -0.119 RESID 82 (E): CA 56.707 56.707 59.689 -2.982 RESID 82 (E): CB 29.592 29.592 29.241 0.351 RESID 82 (E): H 8.364 8.364 8.757 -0.393 RESID 83 (E): N 119.398 119.398 117.673 1.725 RESID 83 (E): HA 3.883 3.883 4.099 -0.216 RESID 83 (E): CA 56.606 56.606 59.382 -2.776 RESID 83 (E): CB 29.364 29.364 29.321 0.043 RESID 83 (E): H 8.032 8.032 8.883 -0.851 RESID 84 (E): N 118.279 118.279 119.134 -0.855 RESID 84 (E): HA 3.871 3.871 4.185 -0.314 RESID 84 (E): CA 56.606 56.606 58.368 -1.762 RESID 84 (E): CB 25.817 25.817 29.614 -3.797 RESID 84 (E): H 8.153 8.153 7.719 0.434 RESID 85 (I): N 120.970 120.970 120.708 0.262 RESID 85 (I): HA 3.612 3.612 3.876 -0.264 RESID 85 (I): CA 63.439 63.439 64.568 -1.129 RESID 85 (I): CB 34.608 34.608 38.438 -3.830 RESID 85 (I): H 7.927 7.927 8.091 -0.164 RESID 86 (R): N 121.766 121.766 118.908 2.858 RESID 86 (R): HA 4.008 4.008 4.086 -0.078 RESID 86 (R): CA 57.515 57.515 59.589 -2.074 RESID 86 (R): CB 26.856 26.856 30.317 -3.461 RESID 86 (R): H 8.233 8.233 8.418 -0.185 RESID 87 (E): N 118.369 118.369 117.200 1.169 RESID 87 (E): HA 3.902 3.902 4.206 -0.304 RESID 87 (E): CA 56.606 56.606 57.399 -0.793 RESID 87 (E): CB 25.817 25.817 29.341 -3.524 RESID 87 (E): H 8.156 8.156 7.957 0.199 RESID 88 (A): N 120.337 120.337 118.687 1.650 RESID 88 (A): HA 3.949 3.949 4.692 -0.743 RESID 88 (A): CA 52.263 52.263 52.389 -0.126 RESID 88 (A): CB 15.080 15.080 20.303 -5.223 RESID 88 (A): H 7.877 7.877 7.452 0.425 RESID 89 (F): N 118.191 118.191 121.351 -3.160 RESID 89 (F): HA 3.115 3.115 4.368 -1.253 RESID 89 (F): CA 59.703 59.703 61.810 -2.107 RESID 89 (F): CB 36.774 36.774 39.968 -3.194 RESID 89 (F): H 8.459 8.459 7.993 0.466 RESID 90 (R): N 115.953 115.953 117.539 -1.586 RESID 90 (R): HA 3.905 3.905 4.561 -0.656 RESID 90 (R): CA 56.168 56.168 58.847 -2.679 RESID 90 (R): CB 27.654 27.654 30.172 -2.518 RESID 90 (R): H 7.764 7.764 7.815 -0.051 RESID 91 (V): N 118.202 118.202 116.782 1.420 RESID 91 (V): HA 3.285 3.285 3.944 -0.659 RESID 91 (V): CA 63.357 63.357 64.723 -1.366 RESID 91 (V): CB 28.444 28.444 31.799 -3.355 RESID 91 (V): H 7.229 7.229 7.414 -0.185 RESID 92 (F): N 112.447 112.447 118.156 -5.709 RESID 92 (F): HA 3.945 3.945 4.305 -0.360 RESID 92 (F): CA 58.029 58.029 58.915 -0.886 RESID 92 (F): CB 38.838 38.838 40.420 -1.582 RESID 92 (F): H 6.699 6.699 7.377 -0.678 RESID 93 (D): N 116.461 116.461 118.239 -1.778 RESID 93 (D): HA 4.476 4.476 4.921 -0.445 RESID 93 (D): CA 49.525 49.525 52.845 -3.320 RESID 93 (D): CB 35.183 35.183 40.521 -5.338 RESID 93 (D): H 7.881 7.881 7.992 -0.111 RESID 94 (K): N 125.494 125.494 123.449 2.045 RESID 94 (K): HA 3.668 3.668 4.008 -0.340 RESID 94 (K): CA 55.976 55.976 58.959 -2.983 RESID 94 (K): CB 31.414 31.414 32.419 -1.005 RESID 94 (K): H 7.596 7.596 8.644 -1.048 RESID 95 (D): N 114.015 114.015 117.411 -3.396 RESID 95 (D): HA 4.415 4.415 4.694 -0.279 RESID 95 (D): CA 50.307 50.307 54.989 -4.682 RESID 95 (D): CB 36.774 36.774 42.968 -6.194 RESID 95 (D): H 8.097 8.097 7.691 0.406 RESID 96 (G): N 109.147 109.147 109.423 -0.276 RESID 96 (G): CA 44.344 44.344 45.115 -0.771 RESID 96 (G): H 7.677 7.677 8.736 -1.059 RESID 97 (N): N 119.575 119.575 119.570 0.005 RESID 97 (N): HA 4.500 4.500 4.825 -0.325 RESID 97 (N): CA 49.916 49.916 52.678 -2.762 RESID 97 (N): CB 35.183 35.183 38.099 -2.916 RESID 97 (N): H 8.252 8.252 8.280 -0.028 RESID 98 (G): N 112.465 112.465 106.372 6.093 RESID 98 (G): CA 42.292 42.292 45.796 -3.504 RESID 98 (G): H 10.462 10.462 8.504 1.958 RESID 99 (Y): N 116.256 116.256 118.126 -1.870 RESID 99 (Y): HA 4.882 4.882 4.877 0.005 RESID 99 (Y): CA 53.582 53.582 56.792 -3.210 RESID 99 (Y): CB 39.981 39.981 41.995 -2.014 RESID 99 (Y): H 7.557 7.557 7.651 -0.094 RESID 100 (I): N 126.957 126.957 121.623 5.334 RESID 100 (I): HA 4.457 4.457 4.186 0.271 RESID 100 (I): CA 58.616 58.616 60.612 -1.996 RESID 100 (I): CB 36.432 36.432 39.674 -3.242 RESID 100 (I): H 9.972 9.972 8.929 1.043 RESID 101 (S): N 123.739 123.739 122.845 0.894 RESID 101 (S): HA 4.711 4.711 4.381 0.330 RESID 101 (S): CA 52.897 52.897 58.327 -5.430 RESID 101 (S): CB 64.134 64.134 63.905 0.229 RESID 101 (S): H 8.844 8.844 8.443 0.401 RESID 102 (A): N 123.028 123.028 128.073 -5.045 RESID 102 (A): HA 3.711 3.711 4.108 -0.397 RESID 102 (A): CA 53.093 53.093 55.079 -1.986 RESID 102 (A): CB 15.114 15.114 18.966 -3.852 RESID 102 (A): H 9.178 9.178 8.695 0.483 RESID 103 (A): N 118.443 118.443 119.173 -0.730 RESID 103 (A): HA 3.861 3.861 4.386 -0.525 RESID 103 (A): CA 52.409 52.409 52.763 -0.354 RESID 103 (A): CB 15.456 15.456 17.591 -2.135 RESID 103 (A): H 8.132 8.132 8.349 -0.217 RESID 104 (E): N 120.139 120.139 120.434 -0.295 RESID 104 (E): HA 3.839 3.839 4.040 -0.201 RESID 104 (E): CA 56.563 56.563 59.304 -2.741 RESID 104 (E): CB 26.400 26.400 29.659 -3.259 RESID 104 (E): H 7.786 7.786 7.539 0.247 RESID 105 (L): N 121.545 121.545 118.729 2.816 RESID 105 (L): HA 3.902 3.902 3.822 0.080 RESID 105 (L): CA 55.732 55.732 57.695 -1.963 RESID 105 (L): CB 40.209 40.209 41.587 -1.378 RESID 105 (L): H 8.240 8.240 7.884 0.356 RESID 106 (R): N 118.625 118.625 116.288 2.337 RESID 106 (R): HA 3.839 3.839 3.965 -0.126 RESID 106 (R): CA 57.345 57.345 58.955 -1.610 RESID 106 (R): CB 30.390 30.390 29.644 0.746 RESID 106 (R): H 8.761 8.761 8.234 0.527 RESID 107 (H): N 119.052 119.052 117.808 1.244 RESID 107 (H): HA 3.902 3.902 4.376 -0.474 RESID 107 (H): CA 56.807 56.807 59.220 -2.413 RESID 107 (H): CB 27.198 27.198 30.612 -3.414 RESID 107 (H): H 7.946 7.946 7.441 0.505 RESID 108 (V): N 119.160 119.160 119.636 -0.476 RESID 108 (V): HA 3.442 3.442 3.721 -0.279 RESID 108 (V): CA 64.285 64.285 65.576 -1.292 RESID 108 (V): CB 28.908 28.908 31.949 -3.041 RESID 108 (V): H 7.736 7.736 8.769 -1.033 RESID 109 (M): N 115.333 115.333 118.224 -2.891 RESID 109 (M): HA 4.139 4.139 4.084 0.055 RESID 109 (M): CA 54.686 54.686 56.962 -2.276 RESID 109 (M): CB 29.706 29.706 30.957 -1.251 RESID 109 (M): H 8.074 8.074 8.108 -0.034 RESID 110 (T): N 116.714 116.714 114.734 1.980 RESID 110 (T): HA 3.935 3.935 4.130 -0.195 RESID 110 (T): CA 63.845 63.845 65.946 -2.101 RESID 110 (T): CB 66.072 66.072 68.318 -2.246 RESID 110 (T): H 8.515 8.515 7.648 0.867 RESID 111 (N): N 123.784 123.784 119.209 4.575 RESID 111 (N): HA 4.242 4.242 4.833 -0.591 RESID 111 (N): CA 53.093 53.093 55.074 -1.981 RESID 111 (N): CB 35.292 35.292 38.458 -3.166 RESID 111 (N): H 7.890 7.890 7.750 0.140 RESID 112 (L): N 118.227 118.227 117.452 0.775 RESID 112 (L): HA 4.115 4.115 4.296 -0.181 RESID 112 (L): CA 52.653 52.653 55.017 -2.364 RESID 112 (L): CB 39.738 39.738 42.150 -2.412 RESID 112 (L): H 7.621 7.621 7.393 0.228 RESID 113 (G): N 106.787 106.787 105.038 1.749 RESID 113 (G): CA 42.536 42.536 45.076 -2.540 RESID 113 (G): H 7.701 7.701 7.532 0.169 RESID 114 (E): N 120.288 120.288 118.838 1.450 RESID 114 (E): HA 4.242 4.242 4.564 -0.322 RESID 114 (E): CA 52.067 52.067 53.389 -1.322 RESID 114 (E): CB 26.616 26.616 29.969 -3.353 RESID 114 (E): H 7.864 7.864 7.647 0.217 RESID 115 (K): N 124.987 124.987 125.801 -0.814 RESID 115 (K): HA 4.223 4.223 4.184 0.039 RESID 115 (K): CA 52.848 52.848 56.521 -3.673 RESID 115 (K): CB 30.957 30.957 31.089 -0.132 RESID 115 (K): H 8.491 8.491 8.412 0.079 RESID 116 (L): N 124.912 124.912 122.772 2.140 RESID 116 (L): HA 4.712 4.712 4.721 -0.009 RESID 116 (L): CA 51.089 51.089 52.996 -1.907 RESID 116 (L): CB 42.588 42.588 44.048 -1.460 RESID 116 (L): H 7.978 7.978 7.778 0.200 RESID 117 (T): N 114.220 114.220 113.897 0.323 RESID 117 (T): HA 4.302 4.302 4.383 -0.081 RESID 117 (T): CA 57.834 57.834 61.300 -3.466 RESID 117 (T): CB 68.580 68.580 70.552 -1.972 RESID 117 (T): H 9.093 9.093 7.851 1.242 RESID 118 (D): N 120.925 120.925 121.148 -0.223 RESID 118 (D): HA 4.058 4.058 4.203 -0.145 RESID 118 (D): CA 55.243 55.243 58.288 -3.045 RESID 118 (D): CB 37.002 37.002 40.980 -3.978 RESID 118 (D): H 8.764 8.764 8.718 0.046 RESID 119 (E): N 119.395 119.395 117.914 1.481 RESID 119 (E): HA 3.927 3.927 3.946 -0.019 RESID 119 (E): CA 57.149 57.149 59.219 -2.070 RESID 119 (E): CB 25.931 25.931 28.915 -2.984 RESID 119 (E): H 8.509 8.509 8.709 -0.200 RESID 120 (E): N 119.909 119.909 118.431 1.478 RESID 120 (E): HA 3.896 3.896 4.184 -0.288 RESID 120 (E): CA 56.319 56.319 58.478 -2.159 RESID 120 (E): CB 25.830 25.830 29.709 -3.879 RESID 120 (E): H 7.585 7.585 7.827 -0.242 RESID 121 (V): N 122.092 122.092 116.860 5.232 RESID 121 (V): HA 3.442 3.442 3.948 -0.506 RESID 121 (V): CA 64.090 64.090 64.385 -0.295 RESID 121 (V): CB 28.680 28.680 31.518 -2.838 RESID 121 (V): H 7.849 7.849 7.205 0.644 RESID 122 (D): N 120.167 120.167 121.079 -0.912 RESID 122 (D): HA 4.157 4.157 4.282 -0.125 RESID 122 (D): CA 54.901 54.901 58.417 -3.516 RESID 122 (D): CB 37.572 37.572 40.897 -3.325 RESID 122 (D): H 7.912 7.912 8.823 -0.911 RESID 123 (E): N 119.087 119.087 118.684 0.403 RESID 123 (E): HA 3.896 3.896 4.111 -0.215 RESID 123 (E): CA 56.612 56.612 58.939 -2.327 RESID 123 (E): CB 26.172 26.172 29.638 -3.466 RESID 123 (E): H 7.839 7.839 7.741 0.098 RESID 124 (M): N 118.897 118.897 118.192 0.705 RESID 124 (M): HA 3.867 3.867 4.249 -0.382 RESID 124 (M): CA 56.905 56.905 59.209 -2.304 RESID 124 (M): CB 29.250 29.250 33.195 -3.945 RESID 124 (M): H 7.433 7.433 7.387 0.046 RESID 125 (I): N 118.001 118.001 115.997 2.004 RESID 125 (I): HA 3.380 3.380 3.924 -0.544 RESID 125 (I): CA 60.131 60.131 64.154 -4.023 RESID 125 (I): CB 33.240 33.240 37.546 -4.306 RESID 125 (I): H 7.658 7.658 8.560 -0.902 RESID 126 (R): N 117.720 117.720 119.641 -1.921 RESID 126 (R): HA 3.883 3.883 4.079 -0.196 RESID 126 (R): CA 56.673 56.673 59.487 -2.814 RESID 126 (R): CB 29.478 29.478 30.228 -0.750 RESID 126 (R): H 7.974 7.974 8.188 -0.214 RESID 127 (E): N 117.050 117.050 116.721 0.329 RESID 127 (E): HA 3.967 3.967 4.244 -0.277 RESID 127 (E): CA 56.319 56.319 57.704 -1.385 RESID 127 (E): CB 26.286 26.286 29.967 -3.681 RESID 127 (E): H 7.635 7.635 7.699 -0.064 RESID 128 (A): N 116.966 116.966 118.601 -1.635 RESID 128 (A): HA 4.500 4.500 4.410 0.090 RESID 128 (A): CA 48.205 48.205 52.258 -4.053 RESID 128 (A): CB 20.105 20.105 20.310 -0.205 RESID 128 (A): H 7.155 7.155 7.129 0.026 RESID 129 (D): N 118.033 118.033 119.395 -1.362 RESID 129 (D): HA 4.351 4.351 4.937 -0.586 RESID 129 (D): CA 51.822 51.822 53.091 -1.269 RESID 129 (D): CB 37.686 37.686 41.777 -4.091 RESID 129 (D): H 7.806 7.806 7.754 0.052 RESID 130 (I): N 127.927 127.927 121.922 6.005 RESID 130 (I): HA 3.797 3.797 4.156 -0.359 RESID 130 (I): CA 60.522 60.522 62.738 -2.216 RESID 130 (I): CB 36.090 36.090 38.105 -2.015 RESID 130 (I): H 8.115 8.115 8.544 -0.429 RESID 131 (D): N 116.634 116.634 119.761 -3.127 RESID 131 (D): HA 4.343 4.343 4.708 -0.365 RESID 131 (D): CA 51.187 51.187 53.568 -2.381 RESID 131 (D): CB 37.468 37.468 41.330 -3.862 RESID 131 (D): H 8.202 8.202 7.875 0.327 RESID 132 (G): N 108.586 108.586 108.643 -0.057 RESID 132 (G): CA 44.638 44.638 45.878 -1.240 RESID 132 (G): H 7.535 7.535 7.694 -0.159 RESID 133 (D): N 120.377 120.377 120.276 0.101 RESID 133 (D): HA 4.351 4.351 4.577 -0.226 RESID 133 (D): CA 50.942 50.942 54.591 -3.649 RESID 133 (D): CB 37.458 37.458 41.278 -3.820 RESID 133 (D): H 8.215 8.215 8.842 -0.627 RESID 134 (G): N 112.226 112.226 107.305 4.921 RESID 134 (G): CA 43.122 43.122 45.348 -2.226 RESID 134 (G): H 9.971 9.971 8.567 1.404 RESID 135 (Q): N 115.229 115.229 117.076 -1.847 RESID 135 (Q): HA 4.131 4.131 4.881 -0.750 RESID 135 (Q): CA 50.454 50.454 54.481 -4.027 RESID 135 (Q): CB 30.614 30.614 33.953 -3.338 RESID 135 (Q): H 7.835 7.835 7.543 0.292 RESID 136 (V): N 125.238 125.238 122.269 2.969 RESID 136 (V): HA 5.096 5.096 4.506 0.590 RESID 136 (V): CA 58.713 58.713 60.630 -1.917 RESID 136 (V): CB 31.416 31.416 32.664 -1.248 RESID 136 (V): H 8.958 8.958 9.000 -0.042 RESID 137 (N): N 129.058 129.058 125.999 3.059 RESID 137 (N): HA 5.226 5.226 4.770 0.456 RESID 137 (N): CA 48.352 48.352 52.284 -3.932 RESID 137 (N): CB 35.640 35.640 39.039 -3.399 RESID 137 (N): H 9.435 9.435 8.752 0.683 RESID 138 (Y): N 118.627 118.627 118.843 -0.216 RESID 138 (Y): HA 3.192 3.192 4.493 -1.301 RESID 138 (Y): CA 59.669 59.669 61.159 -1.490 RESID 138 (Y): CB 37.572 37.572 38.211 -0.639 RESID 138 (Y): H 8.146 8.146 8.381 -0.235 RESID 139 (E): N 118.701 118.701 118.358 0.343 RESID 139 (E): HA 3.511 3.511 4.113 -0.602 RESID 139 (E): CA 57.540 57.540 59.121 -1.581 RESID 139 (E): CB 26.274 26.274 29.442 -3.168 RESID 139 (E): H 7.974 7.974 8.161 -0.187 RESID 140 (E): N 119.774 119.774 119.734 0.040 RESID 140 (E): HA 3.911 3.911 4.205 -0.294 RESID 140 (E): CA 56.025 56.025 58.975 -2.950 RESID 140 (E): CB 26.274 26.274 29.714 -3.440 RESID 140 (E): H 8.676 8.676 7.777 0.899 RESID 141 (F): N 124.074 124.074 120.208 3.866 RESID 141 (F): HA 3.647 3.647 4.155 -0.508 RESID 141 (F): CA 59.447 59.447 61.187 -1.740 RESID 141 (F): CB 37.686 37.686 38.985 -1.299 RESID 141 (F): H 8.507 8.507 7.719 0.788 RESID 142 (V): N 119.203 119.203 115.989 3.214 RESID 142 (V): HA 2.958 2.958 3.404 -0.446 RESID 142 (V): CA 64.432 64.432 65.148 -0.716 RESID 142 (V): CB 28.908 28.908 30.950 -2.042 RESID 142 (V): H 8.639 8.639 7.588 1.051 RESID 143 (Q): N 120.173 120.173 119.913 0.260 RESID 143 (Q): HA 3.671 3.671 3.991 -0.320 RESID 143 (Q): CA 56.514 56.514 58.700 -2.186 RESID 143 (Q): CB 25.246 25.246 28.704 -3.458 RESID 143 (Q): H 7.818 7.818 7.433 0.385 RESID 144 (M): N 118.573 118.573 115.606 2.967 RESID 144 (M): HA 3.882 3.882 4.342 -0.460 RESID 144 (M): CA 55.683 55.683 57.918 -2.235 RESID 144 (M): CB 28.110 28.110 33.230 -5.120 RESID 144 (M): H 7.403 7.403 8.197 -0.794 RESID 145 (M): N 114.053 114.053 113.985 0.068 RESID 145 (M): HA 3.940 3.940 4.440 -0.500 RESID 145 (M): CA 53.630 53.630 57.799 -4.169 RESID 145 (M): CB 29.592 29.592 32.214 -2.622 RESID 145 (M): H 7.534 7.534 6.940 0.594 RESID 146 (T): N 109.275 109.275 116.827 -7.552 RESID 146 (T): HA 4.175 4.175 4.113 0.062 RESID 146 (T): CA 59.251 59.251 64.337 -5.086 RESID 146 (T): CB 67.896 67.896 69.151 -1.255 RESID 146 (T): H 7.554 7.554 7.890 -0.336 RESID 147 (A): N 126.913 126.913 122.162 4.751 RESID 147 (A): HA 4.117 4.117 4.531 -0.414 RESID 147 (A): CA 50.307 50.307 50.974 -0.667 RESID 147 (A): CB 16.336 16.336 19.715 -3.379 RESID 147 (A): H 7.406 7.406 7.443 -0.037 N HA C CA CB H RESID 3 (Q): 0.180 -0.439 ----- -2.585 -0.751 -0.306 RESID 4 (L): 0.950 -0.796 ----- -3.435 -2.922 -0.412 RESID 5 (T): -0.889 0.056 ----- -7.200 -0.314 0.696 RESID 6 (E): -1.010 -0.335 ----- -2.184 -0.224 0.300 RESID 7 (E): 1.709 -0.223 ----- -2.253 -2.964 -0.261 RESID 8 (Q): 3.851 -0.421 ----- -1.804 -2.691 -0.533 RESID 9 (I): 2.925 -0.543 ----- 1.543 -3.799 0.690 RESID 10 (A): -1.812 -0.275 ----- -2.360 -3.303 0.096 RESID 11 (E): 0.419 -0.524 ----- -1.418 -3.223 -0.806 RESID 12 (F): -1.146 0.484 ----- -5.198 -4.561 0.081 RESID 13 (K): 5.000 -0.470 ----- -0.703 -2.569 1.212 RESID 14 (E): 3.152 -0.483 ----- -1.379 -3.888 -0.278 RESID 15 (A): -0.182 -0.262 ----- -2.040 -3.914 -0.137 RESID 16 (F): -0.019 -1.014 ----- -1.768 -2.714 0.032 RESID 17 (S): -1.002 -0.330 ----- -1.687 -2.383 -0.862 RESID 18 (L): 1.064 -0.066 ----- -2.508 -2.586 0.007 RESID 19 (F): -0.099 -0.435 ----- -1.600 -5.972 -0.141 RESID 20 (D): -4.267 0.122 ----- -5.593 -3.593 -0.378 RESID 21 (K): 0.534 -0.346 ----- -2.041 -2.718 -0.598 RESID 22 (D): -3.636 -0.270 ----- -5.210 -5.265 0.269 RESID 23 (G): 0.490 ----- ----- -1.529 ----- -0.697 RESID 24 (D): -0.109 -0.407 ----- -3.474 -3.815 0.058 RESID 25 (G): 4.824 ----- ----- -2.720 ----- 2.310 RESID 26 (T): 1.999 -0.465 ----- -3.099 -1.841 -0.258 RESID 27 (I): 5.450 -0.652 ----- -1.535 -3.433 1.891 RESID 28 (T): -2.054 0.306 ----- -5.903 0.230 -0.123 RESID 29 (T): -7.171 -0.507 ----- 1.018 -3.149 0.397 RESID 30 (K): 1.976 -0.316 ----- -2.057 -2.701 -0.360 RESID 31 (E): 3.221 -0.414 ----- -0.089 -2.900 -0.772 RESID 32 (L): -0.607 -0.276 ----- -1.258 -1.536 0.591 RESID 33 (G): -1.635 ----- ----- -0.240 ----- 0.735 RESID 34 (T): 0.350 -0.967 ----- 0.744 -2.516 0.352 RESID 35 (V): 1.072 ----- ----- ----- ----- -0.275 RESID 36 (M): -1.297 -0.357 ----- -1.145 -2.273 0.549 RESID 37 (R): -1.298 0.520 ----- -2.428 -2.705 0.437 RESID 38 (S): 4.535 -0.299 ----- -1.397 4.066 0.076 RESID 39 (L): -3.735 -0.288 ----- -3.994 -2.450 -0.629 RESID 40 (G): -1.154 ----- ----- -2.803 ----- -0.514 RESID 41 (Q): -0.550 -0.203 ----- -3.056 -0.389 -0.027 RESID 42 (N): -0.964 0.075 ----- -2.066 -2.867 0.192 RESID 43 (P): ----- 0.240 ----- ----- ----- ----- RESID 44 (T): -4.400 -0.146 ----- -2.227 -0.464 0.535 RESID 45 (E): -3.421 -0.016 ----- -2.799 -3.344 0.115 RESID 46 (A): 1.161 -0.277 ----- -1.878 -3.379 -0.091 RESID 47 (E): -0.815 -0.270 ----- -2.532 -3.609 -0.393 RESID 48 (L): 4.076 -0.177 ----- -2.407 0.223 0.424 RESID 49 (Q): -0.379 -0.167 ----- -3.210 -0.504 -0.215 RESID 50 (D): 0.131 -0.310 ----- -1.596 -3.344 0.399 RESID 51 (M): 1.641 -0.531 ----- -1.443 -4.940 0.149 RESID 52 (I): -2.823 -0.462 ----- -2.313 -2.434 -1.502 RESID 53 (N): -0.259 -0.461 ----- -2.861 -3.641 0.715 RESID 54 (E): -0.235 -0.313 ----- -1.982 -3.990 -0.828 RESID 55 (V): -2.934 0.081 ----- -3.628 -1.686 -0.755 RESID 56 (D): 0.250 -0.319 ----- -0.840 -1.383 -0.311 RESID 57 (A): 6.989 -0.104 ----- -3.146 -2.305 0.375 RESID 58 (D): -3.271 -0.272 ----- -3.168 -4.618 0.114 RESID 59 (G): -0.751 ----- ----- -1.744 ----- -0.348 RESID 60 (N): -2.546 -0.235 ----- -3.529 -2.594 -0.540 RESID 61 (G): 5.762 ----- ----- -3.542 ----- 1.945 RESID 62 (T): -3.077 0.142 ----- -4.071 ----- 0.062 RESID 63 (I): 0.833 0.577 ----- -1.988 -4.520 0.658 RESID 64 (D): 2.327 -0.062 ----- -3.228 -5.813 0.227 RESID 65 (F): 0.953 -0.438 ----- -2.123 -4.263 0.100 RESID 67 (E): 0.288 -0.382 ----- -0.123 -3.058 -0.893 RESID 68 (F): 2.777 -0.417 ----- -2.590 -1.744 1.197 RESID 69 (L): 0.678 -0.895 ----- -1.819 -3.790 0.097 RESID 70 (T): 4.167 -0.385 ----- -1.634 -2.942 -0.435 RESID 71 (M): 0.598 -0.371 ----- -1.626 -1.976 0.240 RESID 72 (M): -1.416 -0.523 ----- -3.565 -3.155 0.272 RESID 73 (A): -1.260 -0.150 ----- -2.592 -2.766 0.415 RESID 74 (R): -1.418 -0.209 ----- -2.735 -2.286 -0.319 RESID 75 (K): -0.849 -0.282 ----- -4.149 -6.221 -0.093 RESID 76 (M): -2.510 -0.175 ----- -0.843 -2.173 0.034 RESID 77 (K): -2.545 -0.230 ----- -1.688 -0.736 0.091 RESID 78 (D): -0.775 -0.156 ----- -2.916 ----- 0.005 RESID 79 (T): 2.115 -0.036 ----- -2.848 -2.254 -0.093 RESID 80 (D): 0.661 -0.316 ----- -3.681 -5.072 -0.326 RESID 81 (S): 2.179 -0.218 ----- -3.584 -3.004 -0.358 RESID 82 (E): 0.239 -0.119 ----- -2.982 0.351 -0.393 RESID 83 (E): 1.725 -0.216 ----- -2.776 0.043 -0.851 RESID 84 (E): -0.855 -0.314 ----- -1.762 -3.797 0.434 RESID 85 (I): 0.262 -0.264 ----- -1.129 -3.830 -0.164 RESID 86 (R): 2.858 -0.078 ----- -2.074 -3.461 -0.185 RESID 87 (E): 1.169 -0.304 ----- -0.793 -3.524 0.199 RESID 88 (A): 1.650 -0.743 ----- -0.126 -5.223 0.425 RESID 89 (F): -3.160 -1.253 ----- -2.107 -3.194 0.466 RESID 90 (R): -1.586 -0.656 ----- -2.679 -2.518 -0.051 RESID 91 (V): 1.420 -0.659 ----- -1.366 -3.355 -0.185 RESID 92 (F): -5.709 -0.360 ----- -0.886 -1.582 -0.678 RESID 93 (D): -1.778 -0.445 ----- -3.320 -5.338 -0.111 RESID 94 (K): 2.045 -0.340 ----- -2.983 -1.005 -1.048 RESID 95 (D): -3.396 -0.279 ----- -4.682 -6.194 0.406 RESID 96 (G): -0.276 ----- ----- -0.771 ----- -1.059 RESID 97 (N): 0.005 -0.325 ----- -2.762 -2.916 -0.028 RESID 98 (G): 6.093 ----- ----- -3.504 ----- 1.958 RESID 99 (Y): -1.870 0.005 ----- -3.210 -2.014 -0.094 RESID 100 (I): 5.334 0.271 ----- -1.996 -3.242 1.043 RESID 101 (S): 0.894 0.330 ----- -5.430 0.229 0.401 RESID 102 (A): -5.045 -0.397 ----- -1.986 -3.852 0.483 RESID 103 (A): -0.730 -0.525 ----- -0.354 -2.135 -0.217 RESID 104 (E): -0.295 -0.201 ----- -2.741 -3.259 0.247 RESID 105 (L): 2.816 0.080 ----- -1.963 -1.378 0.356 RESID 106 (R): 2.337 -0.126 ----- -1.610 0.746 0.527 RESID 107 (H): 1.244 -0.474 ----- -2.413 -3.414 0.505 RESID 108 (V): -0.476 -0.279 ----- -1.292 -3.041 -1.033 RESID 109 (M): -2.891 0.055 ----- -2.276 -1.251 -0.034 RESID 110 (T): 1.980 -0.195 ----- -2.101 -2.246 0.867 RESID 111 (N): 4.575 -0.591 ----- -1.981 -3.166 0.140 RESID 112 (L): 0.775 -0.181 ----- -2.364 -2.412 0.228 RESID 113 (G): 1.749 ----- ----- -2.540 ----- 0.169 RESID 114 (E): 1.450 -0.322 ----- -1.322 -3.353 0.217 RESID 115 (K): -0.814 0.039 ----- -3.673 -0.132 0.079 RESID 116 (L): 2.140 -0.009 ----- -1.907 -1.460 0.200 RESID 117 (T): 0.323 -0.081 ----- -3.466 -1.972 1.242 RESID 118 (D): -0.223 -0.145 ----- -3.045 -3.978 0.046 RESID 119 (E): 1.481 -0.019 ----- -2.070 -2.984 -0.200 RESID 120 (E): 1.478 -0.288 ----- -2.159 -3.879 -0.242 RESID 121 (V): 5.232 -0.506 ----- -0.295 -2.838 0.644 RESID 122 (D): -0.912 -0.125 ----- -3.516 -3.325 -0.911 RESID 123 (E): 0.403 -0.215 ----- -2.327 -3.466 0.098 RESID 124 (M): 0.705 -0.382 ----- -2.304 -3.945 0.046 RESID 125 (I): 2.004 -0.544 ----- -4.023 -4.306 -0.902 RESID 126 (R): -1.921 -0.196 ----- -2.814 -0.750 -0.214 RESID 127 (E): 0.329 -0.277 ----- -1.385 -3.681 -0.064 RESID 128 (A): -1.635 0.090 ----- -4.053 -0.205 0.026 RESID 129 (D): -1.362 -0.586 ----- -1.269 -4.091 0.052 RESID 130 (I): 6.005 -0.359 ----- -2.216 -2.015 -0.429 RESID 131 (D): -3.127 -0.365 ----- -2.381 -3.862 0.327 RESID 132 (G): -0.057 ----- ----- -1.240 ----- -0.159 RESID 133 (D): 0.101 -0.226 ----- -3.649 -3.820 -0.627 RESID 134 (G): 4.921 ----- ----- -2.226 ----- 1.404 RESID 135 (Q): -1.847 -0.750 ----- -4.027 -3.338 0.292 RESID 136 (V): 2.969 0.590 ----- -1.917 -1.248 -0.042 RESID 137 (N): 3.059 0.456 ----- -3.932 -3.399 0.683 RESID 138 (Y): -0.216 -1.301 ----- -1.490 -0.639 -0.235 RESID 139 (E): 0.343 -0.602 ----- -1.581 -3.168 -0.187 RESID 140 (E): 0.040 -0.294 ----- -2.950 -3.440 0.899 RESID 141 (F): 3.866 -0.508 ----- -1.740 -1.299 0.788 RESID 142 (V): 3.214 -0.446 ----- -0.716 -2.042 1.051 RESID 143 (Q): 0.260 -0.320 ----- -2.186 -3.458 0.385 RESID 144 (M): 2.967 -0.460 ----- -2.235 -5.120 -0.794 RESID 145 (M): 0.068 -0.500 ----- -4.169 -2.622 0.594 RESID 146 (T): -7.552 0.062 ----- -5.086 -1.255 -0.336 RESID 147 (A): 4.751 -0.414 ----- -0.667 -3.379 -0.037 DATA CS_STAT_INFO N RMS: 2.643 ppm Count: 144 Average Difference: -0.343 +/- 2.629 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 155 Average Difference: 0.224 +/- 0.339 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: 2.702 ppm Count: 143 Average Difference: 2.362 +/- 1.317 ppm DATA CS_STAT_INFO CB RMS: 3.135 ppm Count: 129 Average Difference: 2.720 +/- 1.566 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 144 Average Difference: -0.068 +/- 0.612 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.378 120.378 121.475 -1.097 RESID 2 (D): HA 4.585 4.585 4.926 -0.341 RESID 2 (D): CA 51.960 51.960 54.089 -2.129 RESID 2 (D): H 8.506 8.506 8.407 0.099 RESID 3 (Q): N 119.707 119.707 121.557 -1.850 RESID 3 (Q): HA 4.212 4.212 4.663 -0.451 RESID 3 (Q): CA 52.735 52.735 55.505 -2.770 RESID 3 (Q): CB 31.074 31.074 31.716 -0.642 RESID 3 (Q): H 8.208 8.208 8.553 -0.345 RESID 4 (L): N 123.069 123.069 119.919 3.150 RESID 4 (L): HA 4.140 4.140 4.785 -0.645 RESID 4 (L): CA 51.658 51.658 55.249 -3.591 RESID 4 (L): CB 39.624 39.624 41.931 -2.307 RESID 4 (L): H 8.181 8.181 8.515 -0.334 RESID 5 (T): N 112.909 112.909 114.897 -1.988 RESID 5 (T): HA 4.322 4.322 4.238 0.084 RESID 5 (T): CA 57.687 57.687 64.531 -6.844 RESID 5 (T): CB 68.580 68.580 68.838 -0.258 RESID 5 (T): H 8.607 8.607 8.041 0.566 RESID 6 (E): N 120.224 120.224 121.249 -1.025 RESID 6 (E): HA 3.825 3.825 4.135 -0.310 RESID 6 (E): CA 57.247 57.247 59.486 -2.239 RESID 6 (E): CB 29.136 29.136 29.461 -0.325 RESID 6 (E): H 8.877 8.877 8.407 0.470 RESID 7 (E): N 119.350 119.350 118.638 0.712 RESID 7 (E): HA 3.917 3.917 4.144 -0.227 RESID 7 (E): CA 57.198 57.198 59.182 -1.984 RESID 7 (E): CB 26.274 26.274 29.605 -3.331 RESID 7 (E): H 8.524 8.524 8.572 -0.048 RESID 8 (Q): N 119.917 119.917 115.714 4.203 RESID 8 (Q): HA 3.903 3.903 4.388 -0.485 RESID 8 (Q): CA 55.976 55.976 57.755 -1.779 RESID 8 (Q): CB 26.400 26.400 29.009 -2.609 RESID 8 (Q): H 7.603 7.603 7.858 -0.255 RESID 9 (I): N 119.503 119.503 117.850 1.653 RESID 9 (I): HA 3.639 3.639 4.093 -0.454 RESID 9 (I): CA 63.796 63.796 61.807 1.989 RESID 9 (I): CB 35.178 35.178 38.765 -3.587 RESID 9 (I): H 8.260 8.260 7.482 0.778 RESID 10 (A): N 121.044 121.044 122.640 -1.596 RESID 10 (A): HA 3.961 3.961 4.325 -0.364 RESID 10 (A): CA 52.702 52.702 54.679 -1.977 RESID 10 (A): CB 15.114 15.114 18.741 -3.627 RESID 10 (A): H 7.840 7.840 7.870 -0.030 RESID 11 (E): N 119.113 119.113 118.700 0.413 RESID 11 (E): HA 3.908 3.908 4.424 -0.516 RESID 11 (E): CA 56.563 56.563 57.846 -1.283 RESID 11 (E): CB 26.400 26.400 30.081 -3.681 RESID 11 (E): H 7.635 7.635 7.898 -0.263 RESID 12 (F): N 119.574 119.574 120.741 -1.167 RESID 12 (F): HA 4.786 4.786 4.291 0.495 RESID 12 (F): CA 56.954 56.954 62.160 -5.205 RESID 12 (F): CB 35.064 35.064 39.480 -4.416 RESID 12 (F): H 8.441 8.441 7.699 0.742 RESID 13 (K): N 123.454 123.454 119.525 3.929 RESID 13 (K): HA 3.903 3.903 4.313 -0.410 RESID 13 (K): CA 57.296 57.296 58.335 -1.039 RESID 13 (K): CB 29.592 29.592 32.011 -2.419 RESID 13 (K): H 9.103 9.103 8.281 0.822 RESID 14 (E): N 119.525 119.525 118.037 1.488 RESID 14 (E): HA 3.911 3.911 4.411 -0.500 RESID 14 (E): CA 56.465 56.465 58.650 -2.185 RESID 14 (E): CB 26.502 26.502 30.418 -3.916 RESID 14 (E): H 7.667 7.667 8.040 -0.373 RESID 15 (A): N 121.983 121.983 123.519 -1.536 RESID 15 (A): HA 3.961 3.961 4.321 -0.360 RESID 15 (A): CA 52.751 52.751 54.854 -2.103 RESID 15 (A): CB 15.228 15.228 18.720 -3.492 RESID 15 (A): H 7.816 7.816 8.445 -0.629 RESID 16 (F): N 118.874 118.874 119.687 -0.813 RESID 16 (F): HA 3.095 3.095 4.266 -1.171 RESID 16 (F): CA 59.544 59.544 60.611 -1.067 RESID 16 (F): CB 36.774 36.774 39.313 -2.539 RESID 16 (F): H 8.764 8.764 8.769 -0.005 RESID 17 (S): N 111.578 111.578 114.592 -3.014 RESID 17 (S): HA 3.979 3.979 4.251 -0.272 RESID 17 (S): CA 58.567 58.567 61.320 -2.753 RESID 17 (S): CB 60.600 60.600 63.026 -2.426 RESID 17 (S): H 7.825 7.825 8.420 -0.595 RESID 18 (L): N 121.167 121.167 121.149 0.018 RESID 18 (L): HA 3.947 3.947 4.021 -0.074 RESID 18 (L): CA 54.608 54.608 57.303 -2.695 RESID 18 (L): CB 39.638 39.638 42.370 -2.732 RESID 18 (L): H 7.240 7.240 7.413 -0.173 RESID 19 (F): N 114.405 114.405 115.173 -0.768 RESID 19 (F): HA 3.911 3.911 4.668 -0.757 RESID 19 (F): CA 57.247 57.247 59.574 -2.327 RESID 19 (F): CB 33.810 33.810 40.259 -6.449 RESID 19 (F): H 7.090 7.090 7.912 -0.822 RESID 20 (D): N 115.823 115.823 119.574 -3.751 RESID 20 (D): HA 4.476 4.476 4.643 -0.167 RESID 20 (D): CA 49.476 49.476 54.462 -4.986 RESID 20 (D): CB 36.782 36.782 38.825 -2.043 RESID 20 (D): H 7.662 7.662 7.774 -0.112 RESID 21 (K): N 124.906 124.906 122.380 2.526 RESID 21 (K): HA 3.786 3.786 4.133 -0.347 RESID 21 (K): CA 56.025 56.025 57.872 -1.847 RESID 21 (K): CB 29.700 29.700 32.319 -2.619 RESID 21 (K): H 7.539 7.539 7.972 -0.433 RESID 22 (D): N 113.550 113.550 118.577 -5.027 RESID 22 (D): HA 4.431 4.431 4.628 -0.197 RESID 22 (D): CA 49.965 49.965 55.314 -5.349 RESID 22 (D): CB 36.774 36.774 41.207 -4.433 RESID 22 (D): H 7.965 7.965 7.903 0.062 RESID 23 (G): N 109.354 109.354 106.837 2.517 RESID 23 (G): CA 44.442 44.442 46.186 -1.744 RESID 23 (G): H 7.606 7.606 8.634 -1.028 RESID 24 (D): N 120.643 120.643 120.620 0.023 RESID 24 (D): HA 4.355 4.355 4.716 -0.361 RESID 24 (D): CA 51.040 51.040 54.463 -3.423 RESID 24 (D): CB 37.686 37.686 41.113 -3.427 RESID 24 (D): H 8.266 8.266 8.460 -0.194 RESID 25 (G): N 113.205 113.205 106.928 6.277 RESID 25 (G): CA 42.683 42.683 45.386 -2.703 RESID 25 (G): H 10.545 10.545 8.559 1.986 RESID 26 (T): N 112.852 112.852 109.459 3.393 RESID 26 (T): HA 5.170 5.170 5.952 -0.782 RESID 26 (T): CA 56.954 56.954 59.846 -2.892 RESID 26 (T): CB 69.948 69.948 72.291 -2.343 RESID 26 (T): H 8.020 8.020 7.655 0.365 RESID 27 (I): N 127.005 127.005 119.256 7.749 RESID 27 (I): HA 3.827 3.827 4.467 -0.640 RESID 27 (I): CA 57.931 57.931 59.113 -1.182 RESID 27 (I): CB 37.230 37.230 40.212 -2.982 RESID 27 (I): H 9.689 9.689 8.005 1.684 RESID 28 (T): N 116.439 116.439 117.227 -0.788 RESID 28 (T): HA 4.642 4.642 4.493 0.149 RESID 28 (T): CA 56.612 56.612 62.274 -5.662 RESID 28 (T): CB 69.606 69.606 69.602 0.004 RESID 28 (T): H 8.275 8.275 8.645 -0.370 RESID 29 (T): N 113.287 113.287 118.428 -5.141 RESID 29 (T): HA 3.635 3.635 4.109 -0.474 RESID 29 (T): CA 63.845 63.845 65.469 -1.624 RESID 29 (T): CB 65.616 65.616 68.780 -3.164 RESID 29 (T): H 9.054 9.054 8.653 0.401 RESID 30 (K): N 121.230 121.230 119.394 1.836 RESID 30 (K): HA 3.903 3.903 4.124 -0.221 RESID 30 (K): CA 56.465 56.465 58.700 -2.235 RESID 30 (K): CB 29.700 29.700 32.068 -2.368 RESID 30 (K): H 7.578 7.578 8.422 -0.844 RESID 31 (E): N 122.002 122.002 119.449 2.553 RESID 31 (E): HA 3.863 3.863 4.140 -0.277 RESID 31 (E): CA 57.149 57.149 59.045 -1.896 RESID 31 (E): CB 26.058 26.058 29.719 -3.661 RESID 31 (E): H 7.712 7.712 7.385 0.327 RESID 32 (L): N 119.130 119.130 119.607 -0.477 RESID 32 (L): HA 3.925 3.925 4.186 -0.261 RESID 32 (L): CA 55.529 55.529 57.152 -1.623 RESID 32 (L): CB 39.981 39.981 41.707 -1.726 RESID 32 (L): H 8.509 8.509 7.524 0.985 RESID 33 (G): N 103.747 103.747 105.388 -1.641 RESID 33 (G): CA 45.664 45.664 46.578 -0.914 RESID 33 (G): H 8.388 8.388 7.820 0.568 RESID 34 (T): N 117.487 117.487 117.595 -0.108 RESID 34 (T): HA 3.795 3.795 4.269 -0.474 RESID 34 (T): CA 64.285 64.285 63.987 0.298 RESID 34 (T): CB 66.186 66.186 68.215 -2.029 RESID 34 (T): H 7.935 7.935 7.420 0.515 RESID 35 (V): N 120.287 120.287 120.710 -0.423 RESID 35 (V): H 7.089 7.089 7.252 -0.163 RESID 36 (M): N 117.816 117.816 116.558 1.258 RESID 36 (M): HA 3.911 3.911 4.243 -0.332 RESID 36 (M): CA 57.101 57.101 58.807 -1.706 RESID 36 (M): CB 29.929 29.929 32.853 -2.924 RESID 36 (M): H 8.318 8.318 7.800 0.518 RESID 37 (R): N 117.706 117.706 118.800 -1.094 RESID 37 (R): HA 4.698 4.698 4.226 0.472 RESID 37 (R): CA 56.172 56.172 56.789 -0.617 RESID 37 (R): CB 27.084 27.084 28.060 -0.976 RESID 37 (R): H 8.233 8.233 8.416 -0.183 RESID 38 (S): N 118.974 118.974 114.504 4.470 RESID 38 (S): HA 4.187 4.187 4.547 -0.360 RESID 38 (S): CA 59.251 59.251 59.430 -0.179 RESID 38 (S): CB 67.782 67.782 66.197 1.585 RESID 38 (S): H 7.874 7.874 8.614 -0.740 RESID 39 (L): N 118.835 118.835 121.694 -2.859 RESID 39 (L): HA 4.139 4.139 4.546 -0.407 RESID 39 (L): CA 51.333 51.333 54.676 -3.343 RESID 39 (L): CB 39.638 39.638 42.289 -2.651 RESID 39 (L): H 7.248 7.248 7.683 -0.435 RESID 40 (G): N 104.990 104.990 105.696 -0.706 RESID 40 (G): CA 42.878 42.878 45.380 -2.502 RESID 40 (G): H 7.471 7.471 8.274 -0.803 RESID 41 (Q): N 118.032 118.032 119.163 -1.131 RESID 41 (Q): HA 4.370 4.370 4.636 -0.266 RESID 41 (Q): CA 51.187 51.187 54.630 -3.443 RESID 41 (Q): CB 30.618 30.618 31.049 -0.431 RESID 41 (Q): H 7.860 7.860 7.662 0.198 RESID 42 (N): N 115.671 115.671 117.333 -1.662 RESID 42 (N): HA 5.094 5.094 5.121 -0.027 RESID 42 (N): CA 48.694 48.694 50.726 -2.032 RESID 42 (N): CB 36.554 36.554 40.513 -3.959 RESID 42 (N): H 8.561 8.561 8.524 0.037 RESID 43 (P): HA 4.711 4.711 4.617 0.094 RESID 44 (T): N 113.509 113.509 121.020 -7.511 RESID 44 (T): HA 4.321 4.321 4.324 -0.003 RESID 44 (T): CA 57.638 57.638 62.319 -4.681 RESID 44 (T): CB 68.466 68.466 67.872 0.594 RESID 44 (T): H 8.882 8.882 8.496 0.386 RESID 45 (E): N 120.506 120.506 127.930 -7.424 RESID 45 (E): HA 3.880 3.880 3.988 -0.108 RESID 45 (E): CA 57.101 57.101 59.407 -2.306 RESID 45 (E): CB 26.274 26.274 29.611 -3.337 RESID 45 (E): H 8.662 8.662 8.004 0.658 RESID 46 (A): N 120.586 120.586 120.085 0.501 RESID 46 (A): HA 3.925 3.925 4.164 -0.239 RESID 46 (A): CA 52.311 52.311 54.154 -1.843 RESID 46 (A): CB 15.080 15.080 18.275 -3.195 RESID 46 (A): H 8.139 8.139 8.378 -0.239 RESID 47 (E): N 118.171 118.171 119.583 -1.412 RESID 47 (E): HA 3.876 3.876 4.189 -0.313 RESID 47 (E): CA 56.270 56.270 59.023 -2.753 RESID 47 (E): CB 26.286 26.286 29.318 -3.032 RESID 47 (E): H 7.597 7.597 8.252 -0.655 RESID 48 (L): N 120.228 120.228 116.397 3.831 RESID 48 (L): HA 3.927 3.927 4.040 -0.113 RESID 48 (L): CA 55.048 55.048 57.785 -2.737 RESID 48 (L): CB 39.981 39.981 39.870 0.111 RESID 48 (L): H 7.848 7.848 7.559 0.289 RESID 49 (Q): N 117.910 117.910 119.708 -1.798 RESID 49 (Q): HA 3.901 3.901 4.059 -0.158 RESID 49 (Q): CA 55.732 55.732 58.885 -3.153 RESID 49 (Q): CB 27.882 27.882 28.670 -0.788 RESID 49 (Q): H 8.037 8.037 8.272 -0.235 RESID 50 (D): N 119.284 119.284 119.304 -0.020 RESID 50 (D): HA 4.157 4.157 4.465 -0.308 RESID 50 (D): CA 54.706 54.706 56.738 -2.032 RESID 50 (D): CB 37.572 37.572 40.807 -3.235 RESID 50 (D): H 8.010 8.010 7.768 0.242 RESID 51 (M): N 119.245 119.245 116.970 2.275 RESID 51 (M): HA 3.923 3.923 4.543 -0.620 RESID 51 (M): CA 56.563 56.563 55.940 0.623 RESID 51 (M): CB 29.478 29.478 33.875 -4.397 RESID 51 (M): H 7.614 7.614 7.630 -0.016 RESID 52 (I): N 117.584 117.584 121.183 -3.599 RESID 52 (I): HA 3.328 3.328 3.577 -0.249 RESID 52 (I): CA 61.890 61.890 65.438 -3.548 RESID 52 (I): CB 34.494 34.494 37.785 -3.291 RESID 52 (I): H 7.514 7.514 8.900 -1.386 RESID 53 (N): N 117.126 117.126 117.705 -0.579 RESID 53 (N): HA 4.222 4.222 4.493 -0.271 RESID 53 (N): CA 53.093 53.093 56.398 -3.305 RESID 53 (N): CB 35.292 35.292 38.486 -3.194 RESID 53 (N): H 8.418 8.418 7.672 0.746 RESID 54 (E): N 116.380 116.380 115.497 0.883 RESID 54 (E): HA 3.903 3.903 4.313 -0.410 RESID 54 (E): CA 56.123 56.123 57.737 -1.614 RESID 54 (E): CB 26.400 26.400 30.201 -3.801 RESID 54 (E): H 7.466 7.466 8.433 -0.967 RESID 55 (V): N 108.622 108.622 111.500 -2.878 RESID 55 (V): HA 4.314 4.314 4.365 -0.051 RESID 55 (V): CA 58.176 58.176 61.386 -3.209 RESID 55 (V): CB 30.162 30.162 31.973 -1.811 RESID 55 (V): H 7.044 7.044 7.684 -0.640 RESID 56 (D): N 121.430 121.430 121.725 -0.295 RESID 56 (D): HA 4.390 4.390 4.720 -0.330 RESID 56 (D): CA 50.991 50.991 52.711 -1.720 RESID 56 (D): CB 36.896 36.896 39.078 -2.182 RESID 56 (D): H 7.561 7.561 8.214 -0.653 RESID 57 (A): N 131.840 131.840 125.412 6.428 RESID 57 (A): HA 4.053 4.053 4.116 -0.063 RESID 57 (A): CA 51.480 51.480 54.742 -3.262 RESID 57 (A): CB 16.793 16.793 18.946 -2.153 RESID 57 (A): H 8.357 8.357 7.732 0.625 RESID 58 (D): N 113.565 113.565 116.568 -3.003 RESID 58 (D): HA 4.490 4.490 4.706 -0.216 RESID 58 (D): CA 49.916 49.916 53.172 -3.256 RESID 58 (D): CB 36.774 36.774 41.288 -4.514 RESID 58 (D): H 7.985 7.985 8.079 -0.094 RESID 59 (G): N 108.187 108.187 109.767 -1.580 RESID 59 (G): CA 44.491 44.491 46.239 -1.748 RESID 59 (G): H 7.424 7.424 7.774 -0.350 RESID 60 (N): N 118.065 118.065 120.348 -2.283 RESID 60 (N): HA 4.446 4.446 4.611 -0.165 RESID 60 (N): CA 49.769 49.769 53.504 -3.735 RESID 60 (N): CB 36.554 36.554 38.924 -2.370 RESID 60 (N): H 7.919 7.919 8.519 -0.600 RESID 61 (G): N 113.247 113.247 108.179 5.068 RESID 61 (G): CA 42.878 42.878 46.416 -3.538 RESID 61 (G): H 10.485 10.485 8.515 1.970 RESID 62 (T): N 108.699 108.699 113.047 -4.348 RESID 62 (T): HA 4.580 4.580 4.704 -0.124 RESID 62 (T): CA 56.661 56.661 60.307 -3.646 RESID 62 (T): H 7.511 7.511 7.721 -0.210 RESID 63 (I): N 122.834 122.834 121.051 1.783 RESID 63 (I): HA 5.054 5.054 4.457 0.597 RESID 63 (I): CA 57.101 57.101 59.119 -2.018 RESID 63 (I): CB 37.344 37.344 41.243 -3.899 RESID 63 (I): H 8.741 8.741 8.208 0.533 RESID 64 (D): N 127.818 127.818 126.489 1.329 RESID 64 (D): HA 5.238 5.238 5.625 -0.387 RESID 64 (D): CA 49.378 49.378 52.742 -3.364 RESID 64 (D): CB 36.782 36.782 43.829 -7.047 RESID 64 (D): H 8.702 8.702 8.612 0.090 RESID 65 (F): N 118.653 118.653 118.698 -0.045 RESID 65 (F): HA 3.861 3.861 4.628 -0.767 RESID 65 (F): CA 60.717 60.717 62.793 -2.076 RESID 65 (F): CB 33.126 33.126 37.703 -4.577 RESID 65 (F): H 8.847 8.847 8.890 -0.043 RESID 67 (E): N 117.631 117.631 115.669 1.962 RESID 67 (E): HA 3.903 3.903 4.350 -0.447 RESID 67 (E): CA 56.337 56.337 55.951 0.386 RESID 67 (E): CB 26.045 26.045 28.648 -2.603 RESID 67 (E): H 7.940 7.940 8.687 -0.747 RESID 68 (F): N 123.289 123.289 121.897 1.392 RESID 68 (F): HA 3.840 3.840 4.186 -0.346 RESID 68 (F): CA 58.727 58.727 61.539 -2.812 RESID 68 (F): CB 37.572 37.572 39.352 -1.780 RESID 68 (F): H 8.757 8.757 7.601 1.156 RESID 69 (L): N 118.867 118.867 117.240 1.627 RESID 69 (L): HA 3.245 3.245 4.320 -1.075 RESID 69 (L): CA 55.158 55.158 56.502 -1.343 RESID 69 (L): CB 38.256 38.256 41.369 -3.113 RESID 69 (L): H 8.403 8.403 8.674 -0.271 RESID 70 (T): N 116.302 116.302 111.725 4.577 RESID 70 (T): HA 3.624 3.624 4.032 -0.408 RESID 70 (T): CA 63.843 63.843 64.957 -1.114 RESID 70 (T): CB 65.502 65.502 68.874 -3.372 RESID 70 (T): H 7.540 7.540 7.437 0.103 RESID 71 (M): N 121.710 121.710 120.860 0.850 RESID 71 (M): HA 3.903 3.903 4.134 -0.231 RESID 71 (M): CA 56.303 56.303 59.025 -2.722 RESID 71 (M): CB 29.706 29.706 32.687 -2.981 RESID 71 (M): H 7.723 7.723 7.443 0.280 RESID 72 (M): N 116.535 116.535 117.454 -0.919 RESID 72 (M): HA 3.773 3.773 4.231 -0.458 RESID 72 (M): CA 53.307 53.307 57.336 -4.029 RESID 72 (M): CB 28.787 28.787 32.492 -3.705 RESID 72 (M): H 7.982 7.982 8.209 -0.227 RESID 73 (A): N 121.584 121.584 123.894 -2.310 RESID 73 (A): HA 3.880 3.880 3.997 -0.117 RESID 73 (A): CA 52.095 52.095 55.086 -2.991 RESID 73 (A): CB 15.342 15.342 18.020 -2.678 RESID 73 (A): H 8.074 8.074 7.375 0.699 RESID 74 (R): N 115.784 115.784 116.758 -0.974 RESID 74 (R): HA 3.903 3.903 4.055 -0.152 RESID 74 (R): CA 55.731 55.731 58.371 -2.640 RESID 74 (R): CB 27.987 27.987 30.258 -2.271 RESID 74 (R): H 7.358 7.358 7.869 -0.511 RESID 75 (K): N 117.245 117.245 116.908 0.337 RESID 75 (K): HA 3.949 3.949 4.223 -0.274 RESID 75 (K): CA 53.947 53.947 57.032 -3.086 RESID 75 (K): CB 26.400 26.400 32.490 -6.090 RESID 75 (K): H 7.640 7.640 7.856 -0.216 RESID 76 (M): N 117.971 117.971 120.496 -2.525 RESID 76 (M): HA 4.242 4.242 4.441 -0.199 RESID 76 (M): CA 53.947 53.947 54.354 -0.407 RESID 76 (M): CB 29.478 29.478 30.439 -0.961 RESID 76 (M): H 7.794 7.794 8.135 -0.341 RESID 77 (K): N 119.902 119.902 123.379 -3.477 RESID 77 (K): HA 4.152 4.152 4.419 -0.267 RESID 77 (K): CA 54.283 54.283 55.420 -1.137 RESID 77 (K): CB 29.478 29.478 31.986 -2.508 RESID 77 (K): H 7.622 7.622 8.120 -0.498 RESID 78 (D): N 119.146 119.146 117.773 1.373 RESID 78 (D): HA 4.243 4.243 4.259 -0.016 RESID 78 (D): CA 52.061 52.061 57.226 -5.165 RESID 78 (D): H 7.991 7.991 8.146 -0.155 RESID 79 (T): N 112.750 112.750 118.679 -5.929 RESID 79 (T): HA 4.170 4.170 4.382 -0.212 RESID 79 (T): CA 59.030 59.030 62.020 -2.990 RESID 79 (T): CB 67.668 67.668 68.424 -0.756 RESID 79 (T): H 7.587 7.587 8.053 -0.466 RESID 80 (D): N 122.888 122.888 124.291 -1.403 RESID 80 (D): HA 4.371 4.371 4.869 -0.498 RESID 80 (D): CA 50.850 50.850 54.123 -3.273 RESID 80 (D): CB 37.353 37.353 41.983 -4.630 RESID 80 (D): H 8.354 8.354 7.781 0.573 RESID 81 (S): N 117.571 117.571 120.022 -2.451 RESID 81 (S): HA 4.115 4.115 4.365 -0.250 RESID 81 (S): CA 57.717 57.717 59.684 -1.966 RESID 81 (S): CB 60.884 60.884 63.782 -2.898 RESID 81 (S): H 8.232 8.232 8.535 -0.303 RESID 82 (E): N 121.860 121.860 120.912 0.948 RESID 82 (E): HA 3.883 3.883 4.259 -0.376 RESID 82 (E): CA 56.707 56.707 58.265 -1.558 RESID 82 (E): CB 29.592 29.592 29.587 0.005 RESID 82 (E): H 8.364 8.364 8.599 -0.235 RESID 83 (E): N 119.398 119.398 117.954 1.444 RESID 83 (E): HA 3.883 3.883 4.065 -0.182 RESID 83 (E): CA 56.606 56.606 59.746 -3.140 RESID 83 (E): CB 29.364 29.364 29.416 -0.052 RESID 83 (E): H 8.032 8.032 8.894 -0.862 RESID 84 (E): N 118.279 118.279 118.359 -0.080 RESID 84 (E): HA 3.871 3.871 4.188 -0.317 RESID 84 (E): CA 56.606 56.606 58.541 -1.935 RESID 84 (E): CB 25.817 25.817 29.122 -3.305 RESID 84 (E): H 8.153 8.153 7.874 0.279 RESID 85 (I): N 120.970 120.970 121.129 -0.159 RESID 85 (I): HA 3.612 3.612 4.011 -0.399 RESID 85 (I): CA 63.439 63.439 64.376 -0.937 RESID 85 (I): CB 34.608 34.608 38.728 -4.120 RESID 85 (I): H 7.927 7.927 7.478 0.449 RESID 86 (R): N 121.766 121.766 119.345 2.421 RESID 86 (R): HA 4.008 4.008 4.232 -0.224 RESID 86 (R): CA 57.515 57.515 59.361 -1.846 RESID 86 (R): CB 26.856 26.856 29.689 -2.833 RESID 86 (R): H 8.233 8.233 8.753 -0.520 RESID 87 (E): N 118.369 118.369 120.174 -1.805 RESID 87 (E): HA 3.902 3.902 4.228 -0.326 RESID 87 (E): CA 56.606 56.606 58.010 -1.404 RESID 87 (E): CB 25.817 25.817 29.228 -3.411 RESID 87 (E): H 8.156 8.156 8.058 0.098 RESID 88 (A): N 120.337 120.337 120.144 0.193 RESID 88 (A): HA 3.949 3.949 4.484 -0.535 RESID 88 (A): CA 52.263 52.263 52.535 -0.272 RESID 88 (A): CB 15.080 15.080 19.870 -4.790 RESID 88 (A): H 7.877 7.877 7.564 0.313 RESID 89 (F): N 118.191 118.191 121.276 -3.085 RESID 89 (F): HA 3.115 3.115 3.733 -0.618 RESID 89 (F): CA 59.703 59.703 61.901 -2.197 RESID 89 (F): CB 36.774 36.774 39.618 -2.844 RESID 89 (F): H 8.459 8.459 8.375 0.084 RESID 90 (R): N 115.953 115.953 118.178 -2.225 RESID 90 (R): HA 3.905 3.905 4.110 -0.205 RESID 90 (R): CA 56.168 56.168 58.567 -2.399 RESID 90 (R): CB 27.654 27.654 29.884 -2.230 RESID 90 (R): H 7.764 7.764 7.778 -0.014 RESID 91 (V): N 118.202 118.202 118.980 -0.778 RESID 91 (V): HA 3.285 3.285 3.936 -0.651 RESID 91 (V): CA 63.357 63.357 65.760 -2.403 RESID 91 (V): CB 28.444 28.444 32.010 -3.566 RESID 91 (V): H 7.229 7.229 7.570 -0.341 RESID 92 (F): N 112.447 112.447 117.599 -5.152 RESID 92 (F): HA 3.945 3.945 4.382 -0.437 RESID 92 (F): CA 58.029 58.029 58.866 -0.837 RESID 92 (F): CB 38.838 38.838 39.899 -1.061 RESID 92 (F): H 6.699 6.699 7.117 -0.418 RESID 93 (D): N 116.461 116.461 117.933 -1.472 RESID 93 (D): HA 4.476 4.476 4.548 -0.072 RESID 93 (D): CA 49.525 49.525 52.744 -3.219 RESID 93 (D): CB 35.183 35.183 40.932 -5.749 RESID 93 (D): H 7.881 7.881 7.979 -0.098 RESID 94 (K): N 125.494 125.494 125.065 0.429 RESID 94 (K): HA 3.668 3.668 3.963 -0.295 RESID 94 (K): CA 55.976 55.976 59.572 -3.596 RESID 94 (K): CB 31.414 31.414 32.512 -1.098 RESID 94 (K): H 7.596 7.596 8.503 -0.907 RESID 95 (D): N 114.015 114.015 116.856 -2.841 RESID 95 (D): HA 4.415 4.415 4.563 -0.148 RESID 95 (D): CA 50.307 50.307 55.522 -5.215 RESID 95 (D): CB 36.774 36.774 42.227 -5.454 RESID 95 (D): H 8.097 8.097 7.616 0.481 RESID 96 (G): N 109.147 109.147 108.907 0.240 RESID 96 (G): CA 44.344 44.344 45.251 -0.907 RESID 96 (G): H 7.677 7.677 8.650 -0.973 RESID 97 (N): N 119.575 119.575 119.571 0.004 RESID 97 (N): HA 4.500 4.500 4.980 -0.480 RESID 97 (N): CA 49.916 49.916 52.566 -2.650 RESID 97 (N): CB 35.183 35.183 39.411 -4.228 RESID 97 (N): H 8.252 8.252 8.113 0.139 RESID 98 (G): N 112.465 112.465 107.467 4.998 RESID 98 (G): CA 42.292 42.292 45.937 -3.645 RESID 98 (G): H 10.462 10.462 8.831 1.631 RESID 99 (Y): N 116.256 116.256 119.075 -2.819 RESID 99 (Y): HA 4.882 4.882 5.010 -0.128 RESID 99 (Y): CA 53.582 53.582 55.849 -2.268 RESID 99 (Y): CB 39.981 39.981 41.940 -1.959 RESID 99 (Y): H 7.557 7.557 7.673 -0.116 RESID 100 (I): N 126.957 126.957 121.985 4.972 RESID 100 (I): HA 4.457 4.457 4.492 -0.035 RESID 100 (I): CA 58.616 58.616 60.670 -2.054 RESID 100 (I): CB 36.432 36.432 38.897 -2.465 RESID 100 (I): H 9.972 9.972 8.708 1.264 RESID 101 (S): N 123.739 123.739 123.279 0.460 RESID 101 (S): HA 4.711 4.711 4.365 0.346 RESID 101 (S): CA 52.897 52.897 58.228 -5.331 RESID 101 (S): CB 64.134 64.134 64.053 0.081 RESID 101 (S): H 8.844 8.844 8.994 -0.150 RESID 102 (A): N 123.028 123.028 126.967 -3.939 RESID 102 (A): HA 3.711 3.711 4.115 -0.404 RESID 102 (A): CA 53.093 53.093 54.957 -1.864 RESID 102 (A): CB 15.114 15.114 18.877 -3.763 RESID 102 (A): H 9.178 9.178 8.784 0.394 RESID 103 (A): N 118.443 118.443 117.984 0.459 RESID 103 (A): HA 3.861 3.861 4.334 -0.473 RESID 103 (A): CA 52.409 52.409 52.985 -0.576 RESID 103 (A): CB 15.456 15.456 17.859 -2.403 RESID 103 (A): H 8.132 8.132 8.250 -0.118 RESID 104 (E): N 120.139 120.139 119.837 0.302 RESID 104 (E): HA 3.839 3.839 4.066 -0.227 RESID 104 (E): CA 56.563 56.563 59.280 -2.717 RESID 104 (E): CB 26.400 26.400 29.384 -2.984 RESID 104 (E): H 7.786 7.786 7.506 0.280 RESID 105 (L): N 121.545 121.545 119.067 2.478 RESID 105 (L): HA 3.902 3.902 3.825 0.077 RESID 105 (L): CA 55.732 55.732 57.589 -1.857 RESID 105 (L): CB 40.209 40.209 41.321 -1.112 RESID 105 (L): H 8.240 8.240 7.737 0.503 RESID 106 (R): N 118.625 118.625 118.570 0.055 RESID 106 (R): HA 3.839 3.839 3.922 -0.083 RESID 106 (R): CA 57.345 57.345 58.962 -1.617 RESID 106 (R): CB 30.390 30.390 29.448 0.942 RESID 106 (R): H 8.761 8.761 8.278 0.483 RESID 107 (H): N 119.052 119.052 118.195 0.857 RESID 107 (H): HA 3.902 3.902 4.348 -0.446 RESID 107 (H): CA 56.807 56.807 59.455 -2.648 RESID 107 (H): CB 27.198 27.198 30.329 -3.131 RESID 107 (H): H 7.946 7.946 7.233 0.713 RESID 108 (V): N 119.160 119.160 120.503 -1.343 RESID 108 (V): HA 3.442 3.442 3.653 -0.211 RESID 108 (V): CA 64.285 64.285 66.256 -1.971 RESID 108 (V): CB 28.908 28.908 32.066 -3.158 RESID 108 (V): H 7.736 7.736 8.643 -0.907 RESID 109 (M): N 115.333 115.333 116.912 -1.579 RESID 109 (M): HA 4.139 4.139 4.062 0.077 RESID 109 (M): CA 54.686 54.686 58.622 -3.936 RESID 109 (M): CB 29.706 29.706 31.585 -1.879 RESID 109 (M): H 8.074 8.074 8.536 -0.462 RESID 110 (T): N 116.714 116.714 114.031 2.683 RESID 110 (T): HA 3.935 3.935 4.081 -0.146 RESID 110 (T): CA 63.845 63.845 66.518 -2.673 RESID 110 (T): CB 66.072 66.072 68.570 -2.498 RESID 110 (T): H 8.515 8.515 7.696 0.819 RESID 111 (N): N 123.784 123.784 119.499 4.285 RESID 111 (N): HA 4.242 4.242 4.555 -0.313 RESID 111 (N): CA 53.093 53.093 54.726 -1.633 RESID 111 (N): CB 35.292 35.292 38.017 -2.725 RESID 111 (N): H 7.890 7.890 7.548 0.342 RESID 112 (L): N 118.227 118.227 116.554 1.673 RESID 112 (L): HA 4.115 4.115 4.295 -0.180 RESID 112 (L): CA 52.653 52.653 54.680 -2.027 RESID 112 (L): CB 39.738 39.738 41.086 -1.348 RESID 112 (L): H 7.621 7.621 7.389 0.232 RESID 113 (G): N 106.787 106.787 105.540 1.247 RESID 113 (G): CA 42.536 42.536 45.141 -2.605 RESID 113 (G): H 7.701 7.701 7.480 0.221 RESID 114 (E): N 120.288 120.288 119.099 1.189 RESID 114 (E): HA 4.242 4.242 4.498 -0.256 RESID 114 (E): CA 52.067 52.067 53.747 -1.680 RESID 114 (E): CB 26.616 26.616 30.174 -3.558 RESID 114 (E): H 7.864 7.864 7.761 0.103 RESID 115 (K): N 124.987 124.987 125.123 -0.136 RESID 115 (K): HA 4.223 4.223 4.147 0.076 RESID 115 (K): CA 52.848 52.848 56.858 -4.010 RESID 115 (K): CB 30.957 30.957 31.819 -0.862 RESID 115 (K): H 8.491 8.491 8.449 0.042 RESID 116 (L): N 124.912 124.912 121.560 3.352 RESID 116 (L): HA 4.712 4.712 4.680 0.032 RESID 116 (L): CA 51.089 51.089 52.746 -1.657 RESID 116 (L): CB 42.588 42.588 44.848 -2.260 RESID 116 (L): H 7.978 7.978 7.853 0.125 RESID 117 (T): N 114.220 114.220 113.181 1.039 RESID 117 (T): HA 4.302 4.302 4.453 -0.151 RESID 117 (T): CA 57.834 57.834 60.947 -3.113 RESID 117 (T): CB 68.580 68.580 70.229 -1.649 RESID 117 (T): H 9.093 9.093 8.237 0.856 RESID 118 (D): N 120.925 120.925 121.547 -0.622 RESID 118 (D): HA 4.058 4.058 4.228 -0.170 RESID 118 (D): CA 55.243 55.243 58.025 -2.782 RESID 118 (D): CB 37.002 37.002 40.873 -3.870 RESID 118 (D): H 8.764 8.764 8.662 0.102 RESID 119 (E): N 119.395 119.395 117.908 1.487 RESID 119 (E): HA 3.927 3.927 3.989 -0.062 RESID 119 (E): CA 57.149 57.149 59.302 -2.153 RESID 119 (E): CB 25.931 25.931 28.789 -2.858 RESID 119 (E): H 8.509 8.509 8.787 -0.278 RESID 120 (E): N 119.909 119.909 118.796 1.113 RESID 120 (E): HA 3.896 3.896 4.142 -0.246 RESID 120 (E): CA 56.319 56.319 58.585 -2.266 RESID 120 (E): CB 25.830 25.830 29.653 -3.823 RESID 120 (E): H 7.585 7.585 7.743 -0.158 RESID 121 (V): N 122.092 122.092 116.849 5.243 RESID 121 (V): HA 3.442 3.442 3.924 -0.482 RESID 121 (V): CA 64.090 64.090 64.057 0.033 RESID 121 (V): CB 28.680 28.680 31.505 -2.825 RESID 121 (V): H 7.849 7.849 7.227 0.622 RESID 122 (D): N 120.167 120.167 121.036 -0.869 RESID 122 (D): HA 4.157 4.157 4.273 -0.116 RESID 122 (D): CA 54.901 54.901 58.359 -3.458 RESID 122 (D): CB 37.572 37.572 40.887 -3.315 RESID 122 (D): H 7.912 7.912 8.645 -0.733 RESID 123 (E): N 119.087 119.087 117.768 1.319 RESID 123 (E): HA 3.896 3.896 4.127 -0.231 RESID 123 (E): CA 56.612 56.612 58.775 -2.163 RESID 123 (E): CB 26.172 26.172 29.479 -3.307 RESID 123 (E): H 7.839 7.839 7.707 0.132 RESID 124 (M): N 118.897 118.897 117.804 1.093 RESID 124 (M): HA 3.867 3.867 4.273 -0.406 RESID 124 (M): CA 56.905 56.905 59.099 -2.195 RESID 124 (M): CB 29.250 29.250 33.063 -3.813 RESID 124 (M): H 7.433 7.433 7.360 0.073 RESID 125 (I): N 118.001 118.001 114.903 3.098 RESID 125 (I): HA 3.380 3.380 4.068 -0.688 RESID 125 (I): CA 60.131 60.131 63.610 -3.479 RESID 125 (I): CB 33.240 33.240 37.791 -4.551 RESID 125 (I): H 7.658 7.658 8.400 -0.742 RESID 126 (R): N 117.720 117.720 120.047 -2.327 RESID 126 (R): HA 3.883 3.883 4.064 -0.181 RESID 126 (R): CA 56.673 56.673 59.541 -2.869 RESID 126 (R): CB 29.478 29.478 30.158 -0.680 RESID 126 (R): H 7.974 7.974 8.180 -0.206 RESID 127 (E): N 117.050 117.050 115.757 1.293 RESID 127 (E): HA 3.967 3.967 4.235 -0.268 RESID 127 (E): CA 56.319 56.319 57.701 -1.382 RESID 127 (E): CB 26.286 26.286 29.779 -3.493 RESID 127 (E): H 7.635 7.635 7.706 -0.071 RESID 128 (A): N 116.966 116.966 118.168 -1.202 RESID 128 (A): HA 4.500 4.500 4.451 0.049 RESID 128 (A): CA 48.205 48.205 52.136 -3.931 RESID 128 (A): CB 20.105 20.105 20.648 -0.543 RESID 128 (A): H 7.155 7.155 7.196 -0.041 RESID 129 (D): N 118.033 118.033 119.653 -1.620 RESID 129 (D): HA 4.351 4.351 4.937 -0.586 RESID 129 (D): CA 51.822 51.822 53.018 -1.196 RESID 129 (D): CB 37.686 37.686 41.490 -3.804 RESID 129 (D): H 7.806 7.806 7.805 0.001 RESID 130 (I): N 127.927 127.927 121.363 6.564 RESID 130 (I): HA 3.797 3.797 4.189 -0.392 RESID 130 (I): CA 60.522 60.522 62.651 -2.129 RESID 130 (I): CB 36.090 36.090 38.249 -2.159 RESID 130 (I): H 8.115 8.115 8.454 -0.339 RESID 131 (D): N 116.634 116.634 119.728 -3.094 RESID 131 (D): HA 4.343 4.343 4.669 -0.326 RESID 131 (D): CA 51.187 51.187 54.063 -2.876 RESID 131 (D): CB 37.468 37.468 41.498 -4.030 RESID 131 (D): H 8.202 8.202 7.957 0.245 RESID 132 (G): N 108.586 108.586 109.038 -0.452 RESID 132 (G): CA 44.638 44.638 45.804 -1.166 RESID 132 (G): H 7.535 7.535 7.718 -0.183 RESID 133 (D): N 120.377 120.377 120.286 0.091 RESID 133 (D): HA 4.351 4.351 4.610 -0.259 RESID 133 (D): CA 50.942 50.942 54.632 -3.690 RESID 133 (D): CB 37.458 37.458 41.358 -3.900 RESID 133 (D): H 8.215 8.215 8.910 -0.695 RESID 134 (G): N 112.226 112.226 107.237 4.989 RESID 134 (G): CA 43.122 43.122 45.376 -2.254 RESID 134 (G): H 9.971 9.971 8.511 1.460 RESID 135 (Q): N 115.229 115.229 117.252 -2.023 RESID 135 (Q): HA 4.131 4.131 4.862 -0.731 RESID 135 (Q): CA 50.454 50.454 54.560 -4.106 RESID 135 (Q): CB 30.614 30.614 34.094 -3.480 RESID 135 (Q): H 7.835 7.835 7.659 0.176 RESID 136 (V): N 125.238 125.238 122.603 2.635 RESID 136 (V): HA 5.096 5.096 4.462 0.634 RESID 136 (V): CA 58.713 58.713 61.128 -2.415 RESID 136 (V): CB 31.416 31.416 32.822 -1.406 RESID 136 (V): H 8.958 8.958 9.007 -0.049 RESID 137 (N): N 129.058 129.058 126.148 2.910 RESID 137 (N): HA 5.226 5.226 4.876 0.350 RESID 137 (N): CA 48.352 48.352 51.372 -3.020 RESID 137 (N): CB 35.640 35.640 38.799 -3.159 RESID 137 (N): H 9.435 9.435 8.523 0.912 RESID 138 (Y): N 118.627 118.627 119.133 -0.506 RESID 138 (Y): HA 3.192 3.192 4.048 -0.856 RESID 138 (Y): CA 59.669 59.669 63.291 -3.622 RESID 138 (Y): CB 37.572 37.572 38.164 -0.592 RESID 138 (Y): H 8.146 8.146 7.960 0.186 RESID 139 (E): N 118.701 118.701 118.871 -0.170 RESID 139 (E): HA 3.511 3.511 3.962 -0.451 RESID 139 (E): CA 57.540 57.540 59.566 -2.026 RESID 139 (E): CB 26.274 26.274 29.327 -3.053 RESID 139 (E): H 7.974 7.974 8.560 -0.586 RESID 140 (E): N 119.774 119.774 119.024 0.750 RESID 140 (E): HA 3.911 3.911 4.203 -0.292 RESID 140 (E): CA 56.025 56.025 58.911 -2.886 RESID 140 (E): CB 26.274 26.274 29.724 -3.450 RESID 140 (E): H 8.676 8.676 7.782 0.894 RESID 141 (F): N 124.074 124.074 120.507 3.567 RESID 141 (F): HA 3.647 3.647 4.142 -0.495 RESID 141 (F): CA 59.447 59.447 61.238 -1.791 RESID 141 (F): CB 37.686 37.686 38.994 -1.308 RESID 141 (F): H 8.507 8.507 7.756 0.751 RESID 142 (V): N 119.203 119.203 114.997 4.206 RESID 142 (V): HA 2.958 2.958 3.258 -0.300 RESID 142 (V): CA 64.432 64.432 65.221 -0.789 RESID 142 (V): CB 28.908 28.908 30.591 -1.683 RESID 142 (V): H 8.639 8.639 7.338 1.301 RESID 143 (Q): N 120.173 120.173 120.120 0.053 RESID 143 (Q): HA 3.671 3.671 4.000 -0.329 RESID 143 (Q): CA 56.514 56.514 58.586 -2.072 RESID 143 (Q): CB 25.246 25.246 28.427 -3.181 RESID 143 (Q): H 7.818 7.818 7.524 0.294 RESID 144 (M): N 118.573 118.573 116.049 2.524 RESID 144 (M): HA 3.882 3.882 4.267 -0.385 RESID 144 (M): CA 55.683 55.683 57.679 -1.996 RESID 144 (M): CB 28.110 28.110 32.970 -4.860 RESID 144 (M): H 7.403 7.403 8.185 -0.782 RESID 145 (M): N 114.053 114.053 117.503 -3.450 RESID 145 (M): HA 3.940 3.940 4.222 -0.282 RESID 145 (M): CA 53.630 53.630 58.626 -4.995 RESID 145 (M): CB 29.592 29.592 32.442 -2.850 RESID 145 (M): H 7.534 7.534 7.211 0.323 RESID 146 (T): N 109.275 109.275 115.469 -6.194 RESID 146 (T): HA 4.175 4.175 4.026 0.149 RESID 146 (T): CA 59.251 59.251 64.053 -4.802 RESID 146 (T): CB 67.896 67.896 69.111 -1.215 RESID 146 (T): H 7.554 7.554 8.066 -0.512 RESID 147 (A): N 126.913 126.913 121.059 5.854 RESID 147 (A): HA 4.117 4.117 4.659 -0.542 RESID 147 (A): CA 50.307 50.307 50.527 -0.220 RESID 147 (A): CB 16.336 16.336 19.389 -3.053 RESID 147 (A): H 7.406 7.406 7.188 0.218 N HA C CA CB H RESID 3 (Q): -1.850 -0.451 ----- -2.770 -0.642 -0.345 RESID 4 (L): 3.150 -0.645 ----- -3.591 -2.307 -0.334 RESID 5 (T): -1.988 0.084 ----- -6.844 -0.258 0.566 RESID 6 (E): -1.025 -0.310 ----- -2.239 -0.325 0.470 RESID 7 (E): 0.712 -0.227 ----- -1.984 -3.331 -0.048 RESID 8 (Q): 4.203 -0.485 ----- -1.779 -2.609 -0.255 RESID 9 (I): 1.653 -0.454 ----- 1.989 -3.587 0.778 RESID 10 (A): -1.596 -0.364 ----- -1.977 -3.627 -0.030 RESID 11 (E): 0.413 -0.516 ----- -1.283 -3.681 -0.263 RESID 12 (F): -1.167 0.495 ----- -5.205 -4.416 0.742 RESID 13 (K): 3.929 -0.410 ----- -1.039 -2.419 0.822 RESID 14 (E): 1.488 -0.500 ----- -2.185 -3.916 -0.373 RESID 15 (A): -1.536 -0.360 ----- -2.103 -3.492 -0.629 RESID 16 (F): -0.813 -1.171 ----- -1.067 -2.539 -0.005 RESID 17 (S): -3.014 -0.272 ----- -2.753 -2.426 -0.595 RESID 18 (L): 0.018 -0.074 ----- -2.695 -2.732 -0.173 RESID 19 (F): -0.768 -0.757 ----- -2.327 -6.449 -0.822 RESID 20 (D): -3.751 -0.167 ----- -4.986 -2.043 -0.112 RESID 21 (K): 2.526 -0.347 ----- -1.847 -2.619 -0.433 RESID 22 (D): -5.027 -0.197 ----- -5.349 -4.433 0.062 RESID 23 (G): 2.517 ----- ----- -1.744 ----- -1.028 RESID 24 (D): 0.023 -0.361 ----- -3.423 -3.427 -0.194 RESID 25 (G): 6.277 ----- ----- -2.703 ----- 1.986 RESID 26 (T): 3.393 -0.782 ----- -2.892 -2.343 0.365 RESID 27 (I): 7.749 -0.640 ----- -1.182 -2.982 1.684 RESID 28 (T): -0.788 0.149 ----- -5.662 0.004 -0.370 RESID 29 (T): -5.141 -0.474 ----- -1.624 -3.164 0.401 RESID 30 (K): 1.836 -0.221 ----- -2.235 -2.368 -0.844 RESID 31 (E): 2.553 -0.277 ----- -1.896 -3.661 0.327 RESID 32 (L): -0.477 -0.261 ----- -1.623 -1.726 0.985 RESID 33 (G): -1.641 ----- ----- -0.914 ----- 0.568 RESID 34 (T): -0.108 -0.474 ----- 0.298 -2.029 0.515 RESID 35 (V): -0.423 ----- ----- ----- ----- -0.163 RESID 36 (M): 1.258 -0.332 ----- -1.706 -2.924 0.518 RESID 37 (R): -1.094 0.472 ----- -0.617 -0.976 -0.183 RESID 38 (S): 4.470 -0.360 ----- -0.179 1.585 -0.740 RESID 39 (L): -2.859 -0.407 ----- -3.343 -2.651 -0.435 RESID 40 (G): -0.706 ----- ----- -2.502 ----- -0.803 RESID 41 (Q): -1.131 -0.266 ----- -3.443 -0.431 0.198 RESID 42 (N): -1.662 -0.027 ----- -2.032 -3.959 0.037 RESID 43 (P): ----- 0.094 ----- ----- ----- ----- RESID 44 (T): -7.511 -0.003 ----- -4.681 0.594 0.386 RESID 45 (E): -7.424 -0.108 ----- -2.306 -3.337 0.658 RESID 46 (A): 0.501 -0.239 ----- -1.843 -3.195 -0.239 RESID 47 (E): -1.412 -0.313 ----- -2.753 -3.032 -0.655 RESID 48 (L): 3.831 -0.113 ----- -2.737 0.111 0.289 RESID 49 (Q): -1.798 -0.158 ----- -3.153 -0.788 -0.235 RESID 50 (D): -0.020 -0.308 ----- -2.032 -3.235 0.242 RESID 51 (M): 2.275 -0.620 ----- 0.623 -4.397 -0.016 RESID 52 (I): -3.599 -0.249 ----- -3.548 -3.291 -1.386 RESID 53 (N): -0.579 -0.271 ----- -3.305 -3.194 0.746 RESID 54 (E): 0.883 -0.410 ----- -1.614 -3.801 -0.967 RESID 55 (V): -2.878 -0.051 ----- -3.209 -1.811 -0.640 RESID 56 (D): -0.295 -0.330 ----- -1.720 -2.182 -0.653 RESID 57 (A): 6.428 -0.063 ----- -3.262 -2.153 0.625 RESID 58 (D): -3.003 -0.216 ----- -3.256 -4.514 -0.094 RESID 59 (G): -1.580 ----- ----- -1.748 ----- -0.350 RESID 60 (N): -2.283 -0.165 ----- -3.735 -2.370 -0.600 RESID 61 (G): 5.068 ----- ----- -3.538 ----- 1.970 RESID 62 (T): -4.348 -0.124 ----- -3.646 ----- -0.210 RESID 63 (I): 1.783 0.597 ----- -2.018 -3.899 0.533 RESID 64 (D): 1.329 -0.387 ----- -3.364 -7.047 0.090 RESID 65 (F): -0.045 -0.767 ----- -2.076 -4.577 -0.043 RESID 67 (E): 1.962 -0.447 ----- 0.386 -2.603 -0.747 RESID 68 (F): 1.392 -0.346 ----- -2.812 -1.780 1.156 RESID 69 (L): 1.627 -1.075 ----- -1.343 -3.113 -0.271 RESID 70 (T): 4.577 -0.408 ----- -1.114 -3.372 0.103 RESID 71 (M): 0.850 -0.231 ----- -2.722 -2.981 0.280 RESID 72 (M): -0.919 -0.458 ----- -4.029 -3.705 -0.227 RESID 73 (A): -2.310 -0.117 ----- -2.991 -2.678 0.699 RESID 74 (R): -0.974 -0.152 ----- -2.640 -2.271 -0.511 RESID 75 (K): 0.337 -0.274 ----- -3.086 -6.090 -0.216 RESID 76 (M): -2.525 -0.199 ----- -0.407 -0.961 -0.341 RESID 77 (K): -3.477 -0.267 ----- -1.137 -2.508 -0.498 RESID 78 (D): 1.373 -0.016 ----- -5.165 ----- -0.155 RESID 79 (T): -5.929 -0.212 ----- -2.990 -0.756 -0.466 RESID 80 (D): -1.403 -0.498 ----- -3.273 -4.630 0.573 RESID 81 (S): -2.451 -0.250 ----- -1.966 -2.898 -0.303 RESID 82 (E): 0.948 -0.376 ----- -1.558 0.005 -0.235 RESID 83 (E): 1.444 -0.182 ----- -3.140 -0.052 -0.862 RESID 84 (E): -0.080 -0.317 ----- -1.935 -3.305 0.279 RESID 85 (I): -0.159 -0.399 ----- -0.937 -4.120 0.449 RESID 86 (R): 2.421 -0.224 ----- -1.846 -2.833 -0.520 RESID 87 (E): -1.805 -0.326 ----- -1.404 -3.411 0.098 RESID 88 (A): 0.193 -0.535 ----- -0.272 -4.790 0.313 RESID 89 (F): -3.085 -0.618 ----- -2.197 -2.844 0.084 RESID 90 (R): -2.225 -0.205 ----- -2.399 -2.230 -0.014 RESID 91 (V): -0.778 -0.651 ----- -2.403 -3.566 -0.341 RESID 92 (F): -5.152 -0.437 ----- -0.837 -1.061 -0.418 RESID 93 (D): -1.472 -0.072 ----- -3.219 -5.749 -0.098 RESID 94 (K): 0.429 -0.295 ----- -3.596 -1.098 -0.907 RESID 95 (D): -2.841 -0.148 ----- -5.215 -5.454 0.481 RESID 96 (G): 0.240 ----- ----- -0.907 ----- -0.973 RESID 97 (N): 0.004 -0.480 ----- -2.650 -4.228 0.139 RESID 98 (G): 4.998 ----- ----- -3.645 ----- 1.631 RESID 99 (Y): -2.819 -0.128 ----- -2.268 -1.959 -0.116 RESID 100 (I): 4.972 -0.035 ----- -2.054 -2.465 1.264 RESID 101 (S): 0.460 0.346 ----- -5.331 0.081 -0.150 RESID 102 (A): -3.939 -0.404 ----- -1.864 -3.763 0.394 RESID 103 (A): 0.459 -0.473 ----- -0.576 -2.403 -0.118 RESID 104 (E): 0.302 -0.227 ----- -2.717 -2.984 0.280 RESID 105 (L): 2.478 0.077 ----- -1.857 -1.112 0.503 RESID 106 (R): 0.055 -0.083 ----- -1.617 0.942 0.483 RESID 107 (H): 0.857 -0.446 ----- -2.648 -3.131 0.713 RESID 108 (V): -1.343 -0.211 ----- -1.971 -3.158 -0.907 RESID 109 (M): -1.579 0.077 ----- -3.936 -1.879 -0.462 RESID 110 (T): 2.683 -0.146 ----- -2.673 -2.498 0.819 RESID 111 (N): 4.285 -0.313 ----- -1.633 -2.725 0.342 RESID 112 (L): 1.673 -0.180 ----- -2.027 -1.348 0.232 RESID 113 (G): 1.247 ----- ----- -2.605 ----- 0.221 RESID 114 (E): 1.189 -0.256 ----- -1.680 -3.558 0.103 RESID 115 (K): -0.136 0.076 ----- -4.010 -0.862 0.042 RESID 116 (L): 3.352 0.032 ----- -1.657 -2.260 0.125 RESID 117 (T): 1.039 -0.151 ----- -3.113 -1.649 0.856 RESID 118 (D): -0.622 -0.170 ----- -2.782 -3.870 0.102 RESID 119 (E): 1.487 -0.062 ----- -2.153 -2.858 -0.278 RESID 120 (E): 1.113 -0.246 ----- -2.266 -3.823 -0.158 RESID 121 (V): 5.243 -0.482 ----- 0.033 -2.825 0.622 RESID 122 (D): -0.869 -0.116 ----- -3.458 -3.315 -0.733 RESID 123 (E): 1.319 -0.231 ----- -2.163 -3.307 0.132 RESID 124 (M): 1.093 -0.406 ----- -2.195 -3.813 0.073 RESID 125 (I): 3.098 -0.688 ----- -3.479 -4.551 -0.742 RESID 126 (R): -2.327 -0.181 ----- -2.869 -0.680 -0.206 RESID 127 (E): 1.293 -0.268 ----- -1.382 -3.493 -0.071 RESID 128 (A): -1.202 0.049 ----- -3.931 -0.543 -0.041 RESID 129 (D): -1.620 -0.586 ----- -1.196 -3.804 0.001 RESID 130 (I): 6.564 -0.392 ----- -2.129 -2.159 -0.339 RESID 131 (D): -3.094 -0.326 ----- -2.876 -4.030 0.245 RESID 132 (G): -0.452 ----- ----- -1.166 ----- -0.183 RESID 133 (D): 0.091 -0.259 ----- -3.690 -3.900 -0.695 RESID 134 (G): 4.989 ----- ----- -2.254 ----- 1.460 RESID 135 (Q): -2.023 -0.731 ----- -4.106 -3.480 0.176 RESID 136 (V): 2.635 0.634 ----- -2.415 -1.406 -0.049 RESID 137 (N): 2.910 0.350 ----- -3.020 -3.159 0.912 RESID 138 (Y): -0.506 -0.856 ----- -3.622 -0.592 0.186 RESID 139 (E): -0.170 -0.451 ----- -2.026 -3.053 -0.586 RESID 140 (E): 0.750 -0.292 ----- -2.886 -3.450 0.894 RESID 141 (F): 3.567 -0.495 ----- -1.791 -1.308 0.751 RESID 142 (V): 4.206 -0.300 ----- -0.789 -1.683 1.301 RESID 143 (Q): 0.053 -0.329 ----- -2.072 -3.181 0.294 RESID 144 (M): 2.524 -0.385 ----- -1.996 -4.860 -0.782 RESID 145 (M): -3.450 -0.282 ----- -4.995 -2.850 0.323 RESID 146 (T): -6.194 0.149 ----- -4.802 -1.215 -0.512 RESID 147 (A): 5.854 -0.542 ----- -0.220 -3.053 0.218 DATA CS_STAT_INFO N RMS: 2.825 ppm Count: 144 Average Difference: -0.143 +/- 2.831 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 155 Average Difference: 0.228 +/- 0.309 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: 2.764 ppm Count: 143 Average Difference: 2.426 +/- 1.330 ppm DATA CS_STAT_INFO CB RMS: 3.071 ppm Count: 129 Average Difference: 2.691 +/- 1.487 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 144 Average Difference: -0.045 +/- 0.610 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.378 120.378 119.600 0.778 RESID 2 (D): HA 4.585 4.585 4.674 -0.089 RESID 2 (D): CA 51.960 51.960 54.235 -2.275 RESID 2 (D): H 8.506 8.506 8.497 0.009 RESID 3 (Q): N 119.707 119.707 118.821 0.886 RESID 3 (Q): HA 4.212 4.212 4.528 -0.316 RESID 3 (Q): CA 52.735 52.735 55.356 -2.621 RESID 3 (Q): CB 31.074 31.074 31.120 -0.046 RESID 3 (Q): H 8.208 8.208 7.930 0.278 RESID 4 (L): N 123.069 123.069 119.453 3.616 RESID 4 (L): HA 4.140 4.140 4.882 -0.742 RESID 4 (L): CA 51.658 51.658 55.041 -3.383 RESID 4 (L): CB 39.624 39.624 42.411 -2.788 RESID 4 (L): H 8.181 8.181 8.499 -0.318 RESID 5 (T): N 112.909 112.909 112.341 0.568 RESID 5 (T): HA 4.322 4.322 4.789 -0.467 RESID 5 (T): CA 57.687 57.687 62.899 -5.212 RESID 5 (T): CB 68.580 68.580 69.228 -0.648 RESID 5 (T): H 8.607 8.607 7.879 0.728 RESID 6 (E): N 120.224 120.224 121.994 -1.770 RESID 6 (E): HA 3.825 3.825 4.238 -0.413 RESID 6 (E): CA 57.247 57.247 59.415 -2.168 RESID 6 (E): CB 29.136 29.136 29.314 -0.178 RESID 6 (E): H 8.877 8.877 8.674 0.203 RESID 7 (E): N 119.350 119.350 117.114 2.236 RESID 7 (E): HA 3.917 3.917 4.147 -0.230 RESID 7 (E): CA 57.198 57.198 58.164 -0.966 RESID 7 (E): CB 26.274 26.274 29.004 -2.730 RESID 7 (E): H 8.524 8.524 8.704 -0.180 RESID 8 (Q): N 119.917 119.917 116.970 2.947 RESID 8 (Q): HA 3.903 3.903 4.244 -0.341 RESID 8 (Q): CA 55.976 55.976 57.932 -1.956 RESID 8 (Q): CB 26.400 26.400 29.195 -2.795 RESID 8 (Q): H 7.603 7.603 7.555 0.048 RESID 9 (I): N 119.503 119.503 115.861 3.642 RESID 9 (I): HA 3.639 3.639 4.326 -0.687 RESID 9 (I): CA 63.796 63.796 61.404 2.392 RESID 9 (I): CB 35.178 35.178 39.327 -4.149 RESID 9 (I): H 8.260 8.260 7.424 0.836 RESID 10 (A): N 121.044 121.044 123.466 -2.422 RESID 10 (A): HA 3.961 3.961 4.335 -0.374 RESID 10 (A): CA 52.702 52.702 54.446 -1.744 RESID 10 (A): CB 15.114 15.114 18.480 -3.366 RESID 10 (A): H 7.840 7.840 7.866 -0.026 RESID 11 (E): N 119.113 119.113 118.294 0.819 RESID 11 (E): HA 3.908 3.908 4.144 -0.236 RESID 11 (E): CA 56.563 56.563 58.388 -1.825 RESID 11 (E): CB 26.400 26.400 29.822 -3.422 RESID 11 (E): H 7.635 7.635 7.926 -0.291 RESID 12 (F): N 119.574 119.574 118.787 0.787 RESID 12 (F): HA 4.786 4.786 4.371 0.415 RESID 12 (F): CA 56.954 56.954 61.805 -4.851 RESID 12 (F): CB 35.064 35.064 39.320 -4.256 RESID 12 (F): H 8.441 8.441 7.678 0.763 RESID 13 (K): N 123.454 123.454 119.257 4.197 RESID 13 (K): HA 3.903 3.903 4.445 -0.542 RESID 13 (K): CA 57.296 57.296 58.531 -1.235 RESID 13 (K): CB 29.592 29.592 32.353 -2.761 RESID 13 (K): H 9.103 9.103 8.270 0.833 RESID 14 (E): N 119.525 119.525 117.887 1.638 RESID 14 (E): HA 3.911 3.911 4.388 -0.477 RESID 14 (E): CA 56.465 56.465 57.697 -1.232 RESID 14 (E): CB 26.502 26.502 30.060 -3.558 RESID 14 (E): H 7.667 7.667 8.093 -0.426 RESID 15 (A): N 121.983 121.983 122.508 -0.525 RESID 15 (A): HA 3.961 3.961 4.302 -0.341 RESID 15 (A): CA 52.751 52.751 54.851 -2.100 RESID 15 (A): CB 15.228 15.228 18.868 -3.640 RESID 15 (A): H 7.816 7.816 8.162 -0.346 RESID 16 (F): N 118.874 118.874 119.228 -0.354 RESID 16 (F): HA 3.095 3.095 4.136 -1.041 RESID 16 (F): CA 59.544 59.544 60.569 -1.025 RESID 16 (F): CB 36.774 36.774 39.232 -2.458 RESID 16 (F): H 8.764 8.764 8.850 -0.086 RESID 17 (S): N 111.578 111.578 114.297 -2.719 RESID 17 (S): HA 3.979 3.979 4.243 -0.264 RESID 17 (S): CA 58.567 58.567 60.464 -1.897 RESID 17 (S): CB 60.600 60.600 62.579 -1.979 RESID 17 (S): H 7.825 7.825 8.603 -0.778 RESID 18 (L): N 121.167 121.167 119.861 1.306 RESID 18 (L): HA 3.947 3.947 4.021 -0.074 RESID 18 (L): CA 54.608 54.608 57.145 -2.537 RESID 18 (L): CB 39.638 39.638 41.904 -2.266 RESID 18 (L): H 7.240 7.240 7.280 -0.040 RESID 19 (F): N 114.405 114.405 116.394 -1.989 RESID 19 (F): HA 3.911 3.911 4.326 -0.415 RESID 19 (F): CA 57.247 57.247 60.324 -3.077 RESID 19 (F): CB 33.810 33.810 39.588 -5.778 RESID 19 (F): H 7.090 7.090 7.361 -0.271 RESID 20 (D): N 115.823 115.823 120.055 -4.232 RESID 20 (D): HA 4.476 4.476 4.472 0.004 RESID 20 (D): CA 49.476 49.476 54.206 -4.729 RESID 20 (D): CB 36.782 36.782 38.521 -1.739 RESID 20 (D): H 7.662 7.662 8.089 -0.427 RESID 21 (K): N 124.906 124.906 120.229 4.677 RESID 21 (K): HA 3.786 3.786 4.193 -0.407 RESID 21 (K): CA 56.025 56.025 56.643 -0.618 RESID 21 (K): CB 29.700 29.700 30.571 -0.871 RESID 21 (K): H 7.539 7.539 8.127 -0.588 RESID 22 (D): N 113.550 113.550 119.454 -5.904 RESID 22 (D): HA 4.431 4.431 4.669 -0.238 RESID 22 (D): CA 49.965 49.965 54.559 -4.594 RESID 22 (D): CB 36.774 36.774 41.723 -4.949 RESID 22 (D): H 7.965 7.965 7.638 0.328 RESID 23 (G): N 109.354 109.354 107.744 1.610 RESID 23 (G): CA 44.442 44.442 46.048 -1.606 RESID 23 (G): H 7.606 7.606 7.984 -0.378 RESID 24 (D): N 120.643 120.643 119.916 0.727 RESID 24 (D): HA 4.355 4.355 4.842 -0.487 RESID 24 (D): CA 51.040 51.040 52.962 -1.923 RESID 24 (D): CB 37.686 37.686 41.695 -4.009 RESID 24 (D): H 8.266 8.266 8.357 -0.091 RESID 25 (G): N 113.205 113.205 107.996 5.209 RESID 25 (G): CA 42.683 42.683 45.466 -2.783 RESID 25 (G): H 10.545 10.545 8.727 1.818 RESID 26 (T): N 112.852 112.852 109.086 3.766 RESID 26 (T): HA 5.170 5.170 5.689 -0.519 RESID 26 (T): CA 56.954 56.954 59.566 -2.612 RESID 26 (T): CB 69.948 69.948 72.577 -2.629 RESID 26 (T): H 8.020 8.020 7.398 0.622 RESID 27 (I): N 127.005 127.005 121.809 5.196 RESID 27 (I): HA 3.827 3.827 4.348 -0.521 RESID 27 (I): CA 57.931 57.931 59.236 -1.305 RESID 27 (I): CB 37.230 37.230 39.914 -2.684 RESID 27 (I): H 9.689 9.689 7.844 1.845 RESID 28 (T): N 116.439 116.439 117.523 -1.084 RESID 28 (T): HA 4.642 4.642 4.359 0.283 RESID 28 (T): CA 56.612 56.612 63.384 -6.772 RESID 28 (T): CB 69.606 69.606 69.325 0.281 RESID 28 (T): H 8.275 8.275 8.721 -0.446 RESID 29 (T): N 113.287 113.287 120.176 -6.889 RESID 29 (T): HA 3.635 3.635 4.131 -0.496 RESID 29 (T): CA 63.845 63.845 64.179 -0.334 RESID 29 (T): CB 65.616 65.616 68.784 -3.168 RESID 29 (T): H 9.054 9.054 8.634 0.420 RESID 30 (K): N 121.230 121.230 119.151 2.079 RESID 30 (K): HA 3.903 3.903 4.264 -0.361 RESID 30 (K): CA 56.465 56.465 58.641 -2.175 RESID 30 (K): CB 29.700 29.700 32.514 -2.814 RESID 30 (K): H 7.578 7.578 8.014 -0.436 RESID 31 (E): N 122.002 122.002 119.115 2.887 RESID 31 (E): HA 3.863 3.863 4.261 -0.398 RESID 31 (E): CA 57.149 57.149 58.211 -1.062 RESID 31 (E): CB 26.058 26.058 28.909 -2.850 RESID 31 (E): H 7.712 7.712 8.546 -0.834 RESID 32 (L): N 119.130 119.130 119.381 -0.251 RESID 32 (L): HA 3.925 3.925 4.081 -0.156 RESID 32 (L): CA 55.529 55.529 57.735 -2.206 RESID 32 (L): CB 39.981 39.981 41.020 -1.039 RESID 32 (L): H 8.509 8.509 7.601 0.908 RESID 33 (G): N 103.747 103.747 104.295 -0.548 RESID 33 (G): CA 45.664 45.664 46.037 -0.373 RESID 33 (G): H 8.388 8.388 7.928 0.460 RESID 34 (T): N 117.487 117.487 117.916 -0.429 RESID 34 (T): HA 3.795 3.795 4.271 -0.476 RESID 34 (T): CA 64.285 64.285 63.157 1.129 RESID 34 (T): CB 66.186 66.186 68.291 -2.105 RESID 34 (T): H 7.935 7.935 8.179 -0.244 RESID 35 (V): N 120.287 120.287 119.732 0.555 RESID 35 (V): H 7.089 7.089 7.362 -0.273 RESID 36 (M): N 117.816 117.816 118.804 -0.988 RESID 36 (M): HA 3.911 3.911 4.175 -0.264 RESID 36 (M): CA 57.101 57.101 58.846 -1.744 RESID 36 (M): CB 29.929 29.929 32.123 -2.194 RESID 36 (M): H 8.318 8.318 8.030 0.288 RESID 37 (R): N 117.706 117.706 118.244 -0.538 RESID 37 (R): HA 4.698 4.698 4.141 0.557 RESID 37 (R): CA 56.172 56.172 58.633 -2.461 RESID 37 (R): CB 27.084 27.084 29.551 -2.467 RESID 37 (R): H 8.233 8.233 8.568 -0.335 RESID 38 (S): N 118.974 118.974 113.457 5.517 RESID 38 (S): HA 4.187 4.187 4.236 -0.049 RESID 38 (S): CA 59.251 59.251 60.077 -0.826 RESID 38 (S): CB 67.782 67.782 63.702 4.080 RESID 38 (S): H 7.874 7.874 7.510 0.364 RESID 39 (L): N 118.835 118.835 120.051 -1.216 RESID 39 (L): HA 4.139 4.139 4.381 -0.242 RESID 39 (L): CA 51.333 51.333 54.615 -3.282 RESID 39 (L): CB 39.638 39.638 41.782 -2.144 RESID 39 (L): H 7.248 7.248 7.593 -0.345 RESID 40 (G): N 104.990 104.990 107.713 -2.723 RESID 40 (G): CA 42.878 42.878 45.543 -2.665 RESID 40 (G): H 7.471 7.471 7.533 -0.062 RESID 41 (Q): N 118.032 118.032 118.945 -0.913 RESID 41 (Q): HA 4.370 4.370 4.624 -0.254 RESID 41 (Q): CA 51.187 51.187 54.426 -3.240 RESID 41 (Q): CB 30.618 30.618 31.319 -0.701 RESID 41 (Q): H 7.860 7.860 7.554 0.306 RESID 42 (N): N 115.671 115.671 117.581 -1.910 RESID 42 (N): HA 5.094 5.094 5.036 0.058 RESID 42 (N): CA 48.694 48.694 50.922 -2.228 RESID 42 (N): CB 36.554 36.554 39.873 -3.319 RESID 42 (N): H 8.561 8.561 8.443 0.118 RESID 43 (P): HA 4.711 4.711 4.880 -0.169 RESID 44 (T): N 113.509 113.509 116.978 -3.469 RESID 44 (T): HA 4.321 4.321 4.450 -0.129 RESID 44 (T): CA 57.638 57.638 61.301 -3.663 RESID 44 (T): CB 68.466 68.466 67.855 0.611 RESID 44 (T): H 8.882 8.882 8.494 0.388 RESID 45 (E): N 120.506 120.506 127.970 -7.464 RESID 45 (E): HA 3.880 3.880 3.910 -0.030 RESID 45 (E): CA 57.101 57.101 59.992 -2.891 RESID 45 (E): CB 26.274 26.274 29.731 -3.457 RESID 45 (E): H 8.662 8.662 8.225 0.437 RESID 46 (A): N 120.586 120.586 121.390 -0.804 RESID 46 (A): HA 3.925 3.925 4.100 -0.175 RESID 46 (A): CA 52.311 52.311 54.566 -2.255 RESID 46 (A): CB 15.080 15.080 18.447 -3.367 RESID 46 (A): H 8.139 8.139 8.586 -0.447 RESID 47 (E): N 118.171 118.171 116.036 2.135 RESID 47 (E): HA 3.876 3.876 4.154 -0.278 RESID 47 (E): CA 56.270 56.270 57.684 -1.414 RESID 47 (E): CB 26.286 26.286 28.882 -2.596 RESID 47 (E): H 7.597 7.597 8.438 -0.841 RESID 48 (L): N 120.228 120.228 116.422 3.806 RESID 48 (L): HA 3.927 3.927 4.307 -0.380 RESID 48 (L): CA 55.048 55.048 57.508 -2.460 RESID 48 (L): CB 39.981 39.981 42.584 -2.603 RESID 48 (L): H 7.848 7.848 7.386 0.462 RESID 49 (Q): N 117.910 117.910 117.794 0.116 RESID 49 (Q): HA 3.901 3.901 4.003 -0.102 RESID 49 (Q): CA 55.732 55.732 58.618 -2.886 RESID 49 (Q): CB 27.882 27.882 28.460 -0.578 RESID 49 (Q): H 8.037 8.037 8.154 -0.117 RESID 50 (D): N 119.284 119.284 118.645 0.639 RESID 50 (D): HA 4.157 4.157 4.506 -0.349 RESID 50 (D): CA 54.706 54.706 56.591 -1.885 RESID 50 (D): CB 37.572 37.572 41.036 -3.464 RESID 50 (D): H 8.010 8.010 7.777 0.233 RESID 51 (M): N 119.245 119.245 118.198 1.047 RESID 51 (M): HA 3.923 3.923 4.355 -0.432 RESID 51 (M): CA 56.563 56.563 56.990 -0.427 RESID 51 (M): CB 29.478 29.478 33.539 -4.061 RESID 51 (M): H 7.614 7.614 7.664 -0.050 RESID 52 (I): N 117.584 117.584 120.696 -3.112 RESID 52 (I): HA 3.328 3.328 3.599 -0.271 RESID 52 (I): CA 61.890 61.890 65.766 -3.876 RESID 52 (I): CB 34.494 34.494 37.567 -3.073 RESID 52 (I): H 7.514 7.514 8.526 -1.012 RESID 53 (N): N 117.126 117.126 117.302 -0.176 RESID 53 (N): HA 4.222 4.222 4.580 -0.358 RESID 53 (N): CA 53.093 53.093 56.523 -3.430 RESID 53 (N): CB 35.292 35.292 38.668 -3.376 RESID 53 (N): H 8.418 8.418 7.965 0.453 RESID 54 (E): N 116.380 116.380 116.972 -0.592 RESID 54 (E): HA 3.903 3.903 4.223 -0.320 RESID 54 (E): CA 56.123 56.123 57.892 -1.769 RESID 54 (E): CB 26.400 26.400 30.232 -3.832 RESID 54 (E): H 7.466 7.466 8.130 -0.664 RESID 55 (V): N 108.622 108.622 114.761 -6.139 RESID 55 (V): HA 4.314 4.314 4.284 0.030 RESID 55 (V): CA 58.176 58.176 62.840 -4.664 RESID 55 (V): CB 30.162 30.162 32.902 -2.740 RESID 55 (V): H 7.044 7.044 7.562 -0.518 RESID 56 (D): N 121.430 121.430 121.170 0.260 RESID 56 (D): HA 4.390 4.390 4.558 -0.168 RESID 56 (D): CA 50.991 50.991 53.078 -2.087 RESID 56 (D): CB 36.896 36.896 38.440 -1.544 RESID 56 (D): H 7.561 7.561 8.724 -1.163 RESID 57 (A): N 131.840 131.840 123.588 8.252 RESID 57 (A): HA 4.053 4.053 4.137 -0.084 RESID 57 (A): CA 51.480 51.480 54.189 -2.709 RESID 57 (A): CB 16.793 16.793 19.152 -2.359 RESID 57 (A): H 8.357 8.357 8.264 0.093 RESID 58 (D): N 113.565 113.565 117.486 -3.921 RESID 58 (D): HA 4.490 4.490 4.688 -0.198 RESID 58 (D): CA 49.916 49.916 53.298 -3.382 RESID 58 (D): CB 36.774 36.774 41.113 -4.339 RESID 58 (D): H 7.985 7.985 8.231 -0.246 RESID 59 (G): N 108.187 108.187 109.456 -1.269 RESID 59 (G): CA 44.491 44.491 46.210 -1.719 RESID 59 (G): H 7.424 7.424 7.483 -0.059 RESID 60 (N): N 118.065 118.065 121.182 -3.117 RESID 60 (N): HA 4.446 4.446 4.683 -0.237 RESID 60 (N): CA 49.769 49.769 53.535 -3.766 RESID 60 (N): CB 36.554 36.554 39.003 -2.449 RESID 60 (N): H 7.919 7.919 8.530 -0.611 RESID 61 (G): N 113.247 113.247 108.534 4.713 RESID 61 (G): CA 42.878 42.878 46.438 -3.560 RESID 61 (G): H 10.485 10.485 8.686 1.799 RESID 62 (T): N 108.699 108.699 112.300 -3.601 RESID 62 (T): HA 4.580 4.580 4.468 0.112 RESID 62 (T): CA 56.661 56.661 60.035 -3.374 RESID 62 (T): H 7.511 7.511 7.677 -0.166 RESID 63 (I): N 122.834 122.834 120.328 2.506 RESID 63 (I): HA 5.054 5.054 4.544 0.510 RESID 63 (I): CA 57.101 57.101 59.243 -2.143 RESID 63 (I): CB 37.344 37.344 41.626 -4.282 RESID 63 (I): H 8.741 8.741 8.259 0.482 RESID 64 (D): N 127.818 127.818 125.703 2.115 RESID 64 (D): HA 5.238 5.238 5.182 0.056 RESID 64 (D): CA 49.378 49.378 53.251 -3.873 RESID 64 (D): CB 36.782 36.782 43.366 -6.584 RESID 64 (D): H 8.702 8.702 8.443 0.259 RESID 65 (F): N 118.653 118.653 118.824 -0.171 RESID 65 (F): HA 3.861 3.861 4.206 -0.345 RESID 65 (F): CA 60.717 60.717 63.374 -2.657 RESID 65 (F): CB 33.126 33.126 37.282 -4.156 RESID 65 (F): H 8.847 8.847 8.886 -0.039 RESID 67 (E): N 117.631 117.631 117.331 0.300 RESID 67 (E): HA 3.903 3.903 4.179 -0.276 RESID 67 (E): CA 56.337 56.337 58.621 -2.284 RESID 67 (E): CB 26.045 26.045 28.760 -2.715 RESID 67 (E): H 7.940 7.940 8.851 -0.911 RESID 68 (F): N 123.289 123.289 121.235 2.054 RESID 68 (F): HA 3.840 3.840 4.370 -0.530 RESID 68 (F): CA 58.727 58.727 61.100 -2.373 RESID 68 (F): CB 37.572 37.572 39.717 -2.145 RESID 68 (F): H 8.757 8.757 7.692 1.065 RESID 69 (L): N 118.867 118.867 117.468 1.399 RESID 69 (L): HA 3.245 3.245 4.182 -0.937 RESID 69 (L): CA 55.158 55.158 56.998 -1.840 RESID 69 (L): CB 38.256 38.256 41.588 -3.332 RESID 69 (L): H 8.403 8.403 7.839 0.564 RESID 70 (T): N 116.302 116.302 113.526 2.776 RESID 70 (T): HA 3.624 3.624 4.107 -0.483 RESID 70 (T): CA 63.843 63.843 65.434 -1.591 RESID 70 (T): CB 65.502 65.502 68.714 -3.212 RESID 70 (T): H 7.540 7.540 7.615 -0.075 RESID 71 (M): N 121.710 121.710 120.013 1.697 RESID 71 (M): HA 3.903 3.903 4.319 -0.416 RESID 71 (M): CA 56.303 56.303 57.727 -1.423 RESID 71 (M): CB 29.706 29.706 31.265 -1.559 RESID 71 (M): H 7.723 7.723 7.255 0.468 RESID 72 (M): N 116.535 116.535 119.046 -2.511 RESID 72 (M): HA 3.773 3.773 4.277 -0.504 RESID 72 (M): CA 53.307 53.307 57.191 -3.884 RESID 72 (M): CB 28.787 28.787 32.621 -3.834 RESID 72 (M): H 7.982 7.982 7.644 0.338 RESID 73 (A): N 121.584 121.584 123.374 -1.790 RESID 73 (A): HA 3.880 3.880 3.995 -0.115 RESID 73 (A): CA 52.095 52.095 54.914 -2.819 RESID 73 (A): CB 15.342 15.342 17.871 -2.529 RESID 73 (A): H 8.074 8.074 7.629 0.445 RESID 74 (R): N 115.784 115.784 116.564 -0.780 RESID 74 (R): HA 3.903 3.903 4.147 -0.244 RESID 74 (R): CA 55.731 55.731 57.955 -2.224 RESID 74 (R): CB 27.987 27.987 30.247 -2.260 RESID 74 (R): H 7.358 7.358 7.829 -0.471 RESID 75 (K): N 117.245 117.245 118.227 -0.982 RESID 75 (K): HA 3.949 3.949 4.301 -0.352 RESID 75 (K): CA 53.947 53.947 57.952 -4.005 RESID 75 (K): CB 26.400 26.400 32.670 -6.270 RESID 75 (K): H 7.640 7.640 7.776 -0.136 RESID 76 (M): N 117.971 117.971 116.693 1.278 RESID 76 (M): HA 4.242 4.242 4.618 -0.376 RESID 76 (M): CA 53.947 53.947 54.846 -0.899 RESID 76 (M): CB 29.478 29.478 30.836 -1.358 RESID 76 (M): H 7.794 7.794 7.875 -0.081 RESID 77 (K): N 119.902 119.902 123.352 -3.450 RESID 77 (K): HA 4.152 4.152 4.385 -0.233 RESID 77 (K): CA 54.283 54.283 56.140 -1.857 RESID 77 (K): CB 29.478 29.478 30.431 -0.953 RESID 77 (K): H 7.622 7.622 7.687 -0.065 RESID 78 (D): N 119.146 119.146 120.273 -1.127 RESID 78 (D): HA 4.243 4.243 4.359 -0.116 RESID 78 (D): CA 52.061 52.061 54.954 -2.893 RESID 78 (D): H 7.991 7.991 8.231 -0.240 RESID 79 (T): N 112.750 112.750 110.804 1.946 RESID 79 (T): HA 4.170 4.170 4.375 -0.205 RESID 79 (T): CA 59.030 59.030 62.019 -2.989 RESID 79 (T): CB 67.668 67.668 69.972 -2.304 RESID 79 (T): H 7.587 7.587 7.725 -0.138 RESID 80 (D): N 122.888 122.888 123.386 -0.498 RESID 80 (D): HA 4.371 4.371 4.766 -0.395 RESID 80 (D): CA 50.850 50.850 54.341 -3.491 RESID 80 (D): CB 37.353 37.353 42.306 -4.953 RESID 80 (D): H 8.354 8.354 8.588 -0.234 RESID 81 (S): N 117.571 117.571 116.314 1.257 RESID 81 (S): HA 4.115 4.115 4.289 -0.174 RESID 81 (S): CA 57.717 57.717 60.865 -3.148 RESID 81 (S): CB 60.884 60.884 63.891 -3.007 RESID 81 (S): H 8.232 8.232 8.560 -0.328 RESID 82 (E): N 121.860 121.860 121.954 -0.094 RESID 82 (E): HA 3.883 3.883 4.096 -0.213 RESID 82 (E): CA 56.707 56.707 59.770 -3.063 RESID 82 (E): CB 29.592 29.592 29.231 0.361 RESID 82 (E): H 8.364 8.364 8.800 -0.436 RESID 83 (E): N 119.398 119.398 117.470 1.928 RESID 83 (E): HA 3.883 3.883 4.124 -0.241 RESID 83 (E): CA 56.606 56.606 59.322 -2.716 RESID 83 (E): CB 29.364 29.364 29.326 0.038 RESID 83 (E): H 8.032 8.032 8.907 -0.875 RESID 84 (E): N 118.279 118.279 119.004 -0.725 RESID 84 (E): HA 3.871 3.871 4.339 -0.468 RESID 84 (E): CA 56.606 56.606 58.276 -1.670 RESID 84 (E): CB 25.817 25.817 29.670 -3.853 RESID 84 (E): H 8.153 8.153 7.748 0.405 RESID 85 (I): N 120.970 120.970 120.289 0.681 RESID 85 (I): HA 3.612 3.612 3.971 -0.359 RESID 85 (I): CA 63.439 63.439 64.064 -0.625 RESID 85 (I): CB 34.608 34.608 38.451 -3.843 RESID 85 (I): H 7.927 7.927 8.003 -0.076 RESID 86 (R): N 121.766 121.766 118.916 2.850 RESID 86 (R): HA 4.008 4.008 4.210 -0.202 RESID 86 (R): CA 57.515 57.515 59.300 -1.785 RESID 86 (R): CB 26.856 26.856 30.246 -3.390 RESID 86 (R): H 8.233 8.233 8.516 -0.283 RESID 87 (E): N 118.369 118.369 116.995 1.374 RESID 87 (E): HA 3.902 3.902 4.247 -0.345 RESID 87 (E): CA 56.606 56.606 57.450 -0.845 RESID 87 (E): CB 25.817 25.817 29.427 -3.610 RESID 87 (E): H 8.156 8.156 7.757 0.399 RESID 88 (A): N 120.337 120.337 119.272 1.065 RESID 88 (A): HA 3.949 3.949 4.592 -0.643 RESID 88 (A): CA 52.263 52.263 52.594 -0.331 RESID 88 (A): CB 15.080 15.080 20.163 -5.083 RESID 88 (A): H 7.877 7.877 7.539 0.338 RESID 89 (F): N 118.191 118.191 119.880 -1.689 RESID 89 (F): HA 3.115 3.115 4.459 -1.344 RESID 89 (F): CA 59.703 59.703 60.901 -1.198 RESID 89 (F): CB 36.774 36.774 39.843 -3.069 RESID 89 (F): H 8.459 8.459 7.473 0.986 RESID 90 (R): N 115.953 115.953 117.364 -1.411 RESID 90 (R): HA 3.905 3.905 4.794 -0.889 RESID 90 (R): CA 56.168 56.168 58.379 -2.211 RESID 90 (R): CB 27.654 27.654 29.783 -2.129 RESID 90 (R): H 7.764 7.764 8.251 -0.487 RESID 91 (V): N 118.202 118.202 117.273 0.929 RESID 91 (V): HA 3.285 3.285 3.867 -0.582 RESID 91 (V): CA 63.357 63.357 65.091 -1.734 RESID 91 (V): CB 28.444 28.444 31.680 -3.236 RESID 91 (V): H 7.229 7.229 7.902 -0.673 RESID 92 (F): N 112.447 112.447 119.976 -7.529 RESID 92 (F): HA 3.945 3.945 4.386 -0.441 RESID 92 (F): CA 58.029 58.029 59.790 -1.761 RESID 92 (F): CB 38.838 38.838 40.645 -1.807 RESID 92 (F): H 6.699 6.699 7.657 -0.958 RESID 93 (D): N 116.461 116.461 118.276 -1.815 RESID 93 (D): HA 4.476 4.476 4.640 -0.164 RESID 93 (D): CA 49.525 49.525 53.928 -4.404 RESID 93 (D): CB 35.183 35.183 40.443 -5.260 RESID 93 (D): H 7.881 7.881 8.203 -0.322 RESID 94 (K): N 125.494 125.494 123.231 2.263 RESID 94 (K): HA 3.668 3.668 4.089 -0.421 RESID 94 (K): CA 55.976 55.976 58.499 -2.523 RESID 94 (K): CB 31.414 31.414 32.299 -0.885 RESID 94 (K): H 7.596 7.596 8.432 -0.836 RESID 95 (D): N 114.015 114.015 118.032 -4.017 RESID 95 (D): HA 4.415 4.415 4.655 -0.240 RESID 95 (D): CA 50.307 50.307 54.961 -4.654 RESID 95 (D): CB 36.774 36.774 41.967 -5.193 RESID 95 (D): H 8.097 8.097 7.934 0.163 RESID 96 (G): N 109.147 109.147 108.364 0.783 RESID 96 (G): CA 44.344 44.344 45.295 -0.951 RESID 96 (G): H 7.677 7.677 8.684 -1.007 RESID 97 (N): N 119.575 119.575 119.128 0.447 RESID 97 (N): HA 4.500 4.500 4.944 -0.444 RESID 97 (N): CA 49.916 49.916 52.933 -3.017 RESID 97 (N): CB 35.183 35.183 38.898 -3.715 RESID 97 (N): H 8.252 8.252 8.281 -0.029 RESID 98 (G): N 112.465 112.465 107.368 5.097 RESID 98 (G): CA 42.292 42.292 45.722 -3.430 RESID 98 (G): H 10.462 10.462 8.694 1.768 RESID 99 (Y): N 116.256 116.256 118.940 -2.684 RESID 99 (Y): HA 4.882 4.882 4.960 -0.078 RESID 99 (Y): CA 53.582 53.582 56.111 -2.529 RESID 99 (Y): CB 39.981 39.981 41.494 -1.513 RESID 99 (Y): H 7.557 7.557 7.631 -0.074 RESID 100 (I): N 126.957 126.957 121.405 5.552 RESID 100 (I): HA 4.457 4.457 4.331 0.126 RESID 100 (I): CA 58.616 58.616 60.900 -2.284 RESID 100 (I): CB 36.432 36.432 39.809 -3.377 RESID 100 (I): H 9.972 9.972 9.069 0.903 RESID 101 (S): N 123.739 123.739 122.621 1.118 RESID 101 (S): HA 4.711 4.711 4.399 0.312 RESID 101 (S): CA 52.897 52.897 58.831 -5.934 RESID 101 (S): CB 64.134 64.134 64.067 0.067 RESID 101 (S): H 8.844 8.844 8.794 0.050 RESID 102 (A): N 123.028 123.028 127.357 -4.329 RESID 102 (A): HA 3.711 3.711 4.229 -0.518 RESID 102 (A): CA 53.093 53.093 54.913 -1.820 RESID 102 (A): CB 15.114 15.114 18.974 -3.860 RESID 102 (A): H 9.178 9.178 8.805 0.373 RESID 103 (A): N 118.443 118.443 118.281 0.162 RESID 103 (A): HA 3.861 3.861 4.404 -0.543 RESID 103 (A): CA 52.409 52.409 53.056 -0.647 RESID 103 (A): CB 15.456 15.456 17.766 -2.310 RESID 103 (A): H 8.132 8.132 8.262 -0.130 RESID 104 (E): N 120.139 120.139 120.167 -0.028 RESID 104 (E): HA 3.839 3.839 4.109 -0.270 RESID 104 (E): CA 56.563 56.563 59.398 -2.835 RESID 104 (E): CB 26.400 26.400 29.577 -3.177 RESID 104 (E): H 7.786 7.786 7.571 0.215 RESID 105 (L): N 121.545 121.545 119.542 2.003 RESID 105 (L): HA 3.902 3.902 3.862 0.040 RESID 105 (L): CA 55.732 55.732 58.135 -2.403 RESID 105 (L): CB 40.209 40.209 41.732 -1.523 RESID 105 (L): H 8.240 8.240 8.053 0.187 RESID 106 (R): N 118.625 118.625 118.238 0.387 RESID 106 (R): HA 3.839 3.839 3.958 -0.119 RESID 106 (R): CA 57.345 57.345 59.290 -1.945 RESID 106 (R): CB 30.390 30.390 29.271 1.119 RESID 106 (R): H 8.761 8.761 8.399 0.362 RESID 107 (H): N 119.052 119.052 119.866 -0.814 RESID 107 (H): HA 3.902 3.902 4.429 -0.527 RESID 107 (H): CA 56.807 56.807 59.462 -2.655 RESID 107 (H): CB 27.198 27.198 30.462 -3.264 RESID 107 (H): H 7.946 7.946 7.409 0.537 RESID 108 (V): N 119.160 119.160 120.358 -1.198 RESID 108 (V): HA 3.442 3.442 3.551 -0.109 RESID 108 (V): CA 64.285 64.285 65.987 -1.702 RESID 108 (V): CB 28.908 28.908 31.880 -2.972 RESID 108 (V): H 7.736 7.736 8.370 -0.634 RESID 109 (M): N 115.333 115.333 117.514 -2.181 RESID 109 (M): HA 4.139 4.139 3.995 0.144 RESID 109 (M): CA 54.686 54.686 59.346 -4.660 RESID 109 (M): CB 29.706 29.706 32.218 -2.512 RESID 109 (M): H 8.074 8.074 8.819 -0.745 RESID 110 (T): N 116.714 116.714 114.635 2.079 RESID 110 (T): HA 3.935 3.935 4.138 -0.203 RESID 110 (T): CA 63.845 63.845 66.658 -2.813 RESID 110 (T): CB 66.072 66.072 68.605 -2.533 RESID 110 (T): H 8.515 8.515 7.824 0.691 RESID 111 (N): N 123.784 123.784 119.394 4.390 RESID 111 (N): HA 4.242 4.242 4.533 -0.291 RESID 111 (N): CA 53.093 53.093 55.009 -1.916 RESID 111 (N): CB 35.292 35.292 38.437 -3.145 RESID 111 (N): H 7.890 7.890 7.689 0.201 RESID 112 (L): N 118.227 118.227 117.033 1.194 RESID 112 (L): HA 4.115 4.115 4.593 -0.478 RESID 112 (L): CA 52.653 52.653 54.530 -1.877 RESID 112 (L): CB 39.738 39.738 40.967 -1.229 RESID 112 (L): H 7.621 7.621 7.378 0.243 RESID 113 (G): N 106.787 106.787 106.778 0.009 RESID 113 (G): CA 42.536 42.536 45.134 -2.598 RESID 113 (G): H 7.701 7.701 7.434 0.267 RESID 114 (E): N 120.288 120.288 119.605 0.683 RESID 114 (E): HA 4.242 4.242 4.522 -0.280 RESID 114 (E): CA 52.067 52.067 53.831 -1.764 RESID 114 (E): CB 26.616 26.616 30.392 -3.776 RESID 114 (E): H 7.864 7.864 8.177 -0.313 RESID 115 (K): N 124.987 124.987 125.605 -0.618 RESID 115 (K): HA 4.223 4.223 4.118 0.105 RESID 115 (K): CA 52.848 52.848 56.837 -3.989 RESID 115 (K): CB 30.957 30.957 31.417 -0.460 RESID 115 (K): H 8.491 8.491 8.518 -0.027 RESID 116 (L): N 124.912 124.912 123.164 1.748 RESID 116 (L): HA 4.712 4.712 4.803 -0.091 RESID 116 (L): CA 51.089 51.089 53.495 -2.406 RESID 116 (L): CB 42.588 42.588 44.082 -1.494 RESID 116 (L): H 7.978 7.978 7.904 0.074 RESID 117 (T): N 114.220 114.220 113.232 0.988 RESID 117 (T): HA 4.302 4.302 4.436 -0.134 RESID 117 (T): CA 57.834 57.834 59.527 -1.693 RESID 117 (T): CB 68.580 68.580 70.502 -1.922 RESID 117 (T): H 9.093 9.093 8.097 0.996 RESID 118 (D): N 120.925 120.925 121.223 -0.298 RESID 118 (D): HA 4.058 4.058 4.303 -0.245 RESID 118 (D): CA 55.243 55.243 57.784 -2.541 RESID 118 (D): CB 37.002 37.002 40.723 -3.721 RESID 118 (D): H 8.764 8.764 8.671 0.093 RESID 119 (E): N 119.395 119.395 118.308 1.087 RESID 119 (E): HA 3.927 3.927 4.001 -0.074 RESID 119 (E): CA 57.149 57.149 59.247 -2.098 RESID 119 (E): CB 25.931 25.931 28.956 -3.025 RESID 119 (E): H 8.509 8.509 8.618 -0.109 RESID 120 (E): N 119.909 119.909 118.520 1.389 RESID 120 (E): HA 3.896 3.896 4.180 -0.284 RESID 120 (E): CA 56.319 56.319 58.760 -2.441 RESID 120 (E): CB 25.830 25.830 29.623 -3.793 RESID 120 (E): H 7.585 7.585 7.749 -0.164 RESID 121 (V): N 122.092 122.092 117.522 4.570 RESID 121 (V): HA 3.442 3.442 3.894 -0.452 RESID 121 (V): CA 64.090 64.090 64.805 -0.715 RESID 121 (V): CB 28.680 28.680 31.414 -2.734 RESID 121 (V): H 7.849 7.849 7.158 0.691 RESID 122 (D): N 120.167 120.167 121.118 -0.951 RESID 122 (D): HA 4.157 4.157 4.292 -0.135 RESID 122 (D): CA 54.901 54.901 58.326 -3.425 RESID 122 (D): CB 37.572 37.572 40.928 -3.356 RESID 122 (D): H 7.912 7.912 8.745 -0.833 RESID 123 (E): N 119.087 119.087 117.811 1.276 RESID 123 (E): HA 3.896 3.896 4.128 -0.232 RESID 123 (E): CA 56.612 56.612 58.748 -2.136 RESID 123 (E): CB 26.172 26.172 29.438 -3.266 RESID 123 (E): H 7.839 7.839 7.716 0.123 RESID 124 (M): N 118.897 118.897 118.107 0.790 RESID 124 (M): HA 3.867 3.867 4.287 -0.420 RESID 124 (M): CA 56.905 56.905 58.697 -1.792 RESID 124 (M): CB 29.250 29.250 33.215 -3.965 RESID 124 (M): H 7.433 7.433 7.379 0.054 RESID 125 (I): N 118.001 118.001 114.025 3.976 RESID 125 (I): HA 3.380 3.380 4.177 -0.797 RESID 125 (I): CA 60.131 60.131 62.976 -2.845 RESID 125 (I): CB 33.240 33.240 38.173 -4.934 RESID 125 (I): H 7.658 7.658 8.211 -0.553 RESID 126 (R): N 117.720 117.720 119.977 -2.257 RESID 126 (R): HA 3.883 3.883 4.028 -0.145 RESID 126 (R): CA 56.673 56.673 59.623 -2.950 RESID 126 (R): CB 29.478 29.478 30.147 -0.669 RESID 126 (R): H 7.974 7.974 8.276 -0.302 RESID 127 (E): N 117.050 117.050 116.516 0.534 RESID 127 (E): HA 3.967 3.967 4.216 -0.249 RESID 127 (E): CA 56.319 56.319 58.169 -1.850 RESID 127 (E): CB 26.286 26.286 29.641 -3.355 RESID 127 (E): H 7.635 7.635 7.654 -0.019 RESID 128 (A): N 116.966 116.966 120.515 -3.549 RESID 128 (A): HA 4.500 4.500 4.300 0.200 RESID 128 (A): CA 48.205 48.205 52.447 -4.242 RESID 128 (A): CB 20.105 20.105 20.037 0.068 RESID 128 (A): H 7.155 7.155 7.368 -0.213 RESID 129 (D): N 118.033 118.033 119.243 -1.210 RESID 129 (D): HA 4.351 4.351 4.842 -0.491 RESID 129 (D): CA 51.822 51.822 53.356 -1.534 RESID 129 (D): CB 37.686 37.686 42.092 -4.406 RESID 129 (D): H 7.806 7.806 7.502 0.304 RESID 130 (I): N 127.927 127.927 121.163 6.764 RESID 130 (I): HA 3.797 3.797 4.141 -0.344 RESID 130 (I): CA 60.522 60.522 62.936 -2.414 RESID 130 (I): CB 36.090 36.090 38.286 -2.196 RESID 130 (I): H 8.115 8.115 8.342 -0.227 RESID 131 (D): N 116.634 116.634 119.645 -3.011 RESID 131 (D): HA 4.343 4.343 4.677 -0.334 RESID 131 (D): CA 51.187 51.187 53.898 -2.711 RESID 131 (D): CB 37.468 37.468 41.428 -3.959 RESID 131 (D): H 8.202 8.202 7.990 0.212 RESID 132 (G): N 108.586 108.586 109.300 -0.714 RESID 132 (G): CA 44.638 44.638 45.951 -1.313 RESID 132 (G): H 7.535 7.535 7.459 0.076 RESID 133 (D): N 120.377 120.377 120.251 0.126 RESID 133 (D): HA 4.351 4.351 4.591 -0.240 RESID 133 (D): CA 50.942 50.942 54.619 -3.677 RESID 133 (D): CB 37.458 37.458 41.301 -3.843 RESID 133 (D): H 8.215 8.215 8.806 -0.591 RESID 134 (G): N 112.226 112.226 107.350 4.876 RESID 134 (G): CA 43.122 43.122 45.318 -2.196 RESID 134 (G): H 9.971 9.971 8.495 1.476 RESID 135 (Q): N 115.229 115.229 117.012 -1.783 RESID 135 (Q): HA 4.131 4.131 4.950 -0.819 RESID 135 (Q): CA 50.454 50.454 54.579 -4.125 RESID 135 (Q): CB 30.614 30.614 34.135 -3.521 RESID 135 (Q): H 7.835 7.835 7.585 0.250 RESID 136 (V): N 125.238 125.238 122.448 2.790 RESID 136 (V): HA 5.096 5.096 4.429 0.667 RESID 136 (V): CA 58.713 58.713 60.786 -2.073 RESID 136 (V): CB 31.416 31.416 32.587 -1.171 RESID 136 (V): H 8.958 8.958 9.050 -0.092 RESID 137 (N): N 129.058 129.058 126.112 2.946 RESID 137 (N): HA 5.226 5.226 4.878 0.348 RESID 137 (N): CA 48.352 48.352 51.971 -3.619 RESID 137 (N): CB 35.640 35.640 38.987 -3.347 RESID 137 (N): H 9.435 9.435 8.585 0.850 RESID 138 (Y): N 118.627 118.627 117.581 1.046 RESID 138 (Y): HA 3.192 3.192 4.571 -1.379 RESID 138 (Y): CA 59.669 59.669 60.955 -1.286 RESID 138 (Y): CB 37.572 37.572 37.859 -0.287 RESID 138 (Y): H 8.146 8.146 7.705 0.441 RESID 139 (E): N 118.701 118.701 119.192 -0.491 RESID 139 (E): HA 3.511 3.511 4.056 -0.545 RESID 139 (E): CA 57.540 57.540 59.049 -1.509 RESID 139 (E): CB 26.274 26.274 29.020 -2.746 RESID 139 (E): H 7.974 7.974 7.601 0.373 RESID 140 (E): N 119.774 119.774 118.996 0.778 RESID 140 (E): HA 3.911 3.911 4.146 -0.235 RESID 140 (E): CA 56.025 56.025 58.550 -2.525 RESID 140 (E): CB 26.274 26.274 29.704 -3.430 RESID 140 (E): H 8.676 8.676 7.737 0.939 RESID 141 (F): N 124.074 124.074 120.388 3.686 RESID 141 (F): HA 3.647 3.647 4.073 -0.426 RESID 141 (F): CA 59.447 59.447 60.810 -1.363 RESID 141 (F): CB 37.686 37.686 38.900 -1.214 RESID 141 (F): H 8.507 8.507 7.587 0.920 RESID 142 (V): N 119.203 119.203 115.865 3.338 RESID 142 (V): HA 2.958 2.958 3.140 -0.182 RESID 142 (V): CA 64.432 64.432 65.444 -1.012 RESID 142 (V): CB 28.908 28.908 30.497 -1.589 RESID 142 (V): H 8.639 8.639 7.323 1.316 RESID 143 (Q): N 120.173 120.173 119.913 0.260 RESID 143 (Q): HA 3.671 3.671 3.976 -0.305 RESID 143 (Q): CA 56.514 56.514 58.762 -2.248 RESID 143 (Q): CB 25.246 25.246 28.568 -3.322 RESID 143 (Q): H 7.818 7.818 7.493 0.325 RESID 144 (M): N 118.573 118.573 115.912 2.661 RESID 144 (M): HA 3.882 3.882 4.298 -0.416 RESID 144 (M): CA 55.683 55.683 56.794 -1.111 RESID 144 (M): CB 28.110 28.110 32.799 -4.689 RESID 144 (M): H 7.403 7.403 7.626 -0.223 RESID 145 (M): N 114.053 114.053 117.765 -3.712 RESID 145 (M): HA 3.940 3.940 4.315 -0.375 RESID 145 (M): CA 53.630 53.630 56.768 -3.138 RESID 145 (M): CB 29.592 29.592 31.651 -2.059 RESID 145 (M): H 7.534 7.534 6.979 0.555 RESID 146 (T): N 109.275 109.275 114.890 -5.615 RESID 146 (T): HA 4.175 4.175 4.102 0.073 RESID 146 (T): CA 59.251 59.251 64.437 -5.186 RESID 146 (T): CB 67.896 67.896 69.085 -1.189 RESID 146 (T): H 7.554 7.554 7.886 -0.332 RESID 147 (A): N 126.913 126.913 122.797 4.116 RESID 147 (A): HA 4.117 4.117 4.545 -0.428 RESID 147 (A): CA 50.307 50.307 50.965 -0.658 RESID 147 (A): CB 16.336 16.336 20.265 -3.929 RESID 147 (A): H 7.406 7.406 7.469 -0.063 N HA C CA CB H RESID 3 (Q): 0.886 -0.316 ----- -2.621 -0.046 0.278 RESID 4 (L): 3.616 -0.742 ----- -3.383 -2.788 -0.318 RESID 5 (T): 0.568 -0.467 ----- -5.212 -0.648 0.728 RESID 6 (E): -1.770 -0.413 ----- -2.168 -0.178 0.203 RESID 7 (E): 2.236 -0.230 ----- -0.966 -2.730 -0.180 RESID 8 (Q): 2.947 -0.341 ----- -1.956 -2.795 0.048 RESID 9 (I): 3.642 -0.687 ----- 2.392 -4.149 0.836 RESID 10 (A): -2.422 -0.374 ----- -1.744 -3.366 -0.026 RESID 11 (E): 0.819 -0.236 ----- -1.825 -3.422 -0.291 RESID 12 (F): 0.787 0.415 ----- -4.851 -4.256 0.763 RESID 13 (K): 4.197 -0.542 ----- -1.235 -2.761 0.833 RESID 14 (E): 1.638 -0.477 ----- -1.232 -3.558 -0.426 RESID 15 (A): -0.525 -0.341 ----- -2.100 -3.640 -0.346 RESID 16 (F): -0.354 -1.041 ----- -1.025 -2.458 -0.086 RESID 17 (S): -2.719 -0.264 ----- -1.897 -1.979 -0.778 RESID 18 (L): 1.306 -0.074 ----- -2.537 -2.266 -0.040 RESID 19 (F): -1.989 -0.415 ----- -3.077 -5.778 -0.271 RESID 20 (D): -4.232 0.004 ----- -4.729 -1.739 -0.427 RESID 21 (K): 4.677 -0.407 ----- -0.618 -0.871 -0.588 RESID 22 (D): -5.904 -0.238 ----- -4.594 -4.949 0.328 RESID 23 (G): 1.610 ----- ----- -1.606 ----- -0.378 RESID 24 (D): 0.727 -0.487 ----- -1.923 -4.009 -0.091 RESID 25 (G): 5.209 ----- ----- -2.783 ----- 1.818 RESID 26 (T): 3.766 -0.519 ----- -2.612 -2.629 0.622 RESID 27 (I): 5.196 -0.521 ----- -1.305 -2.684 1.845 RESID 28 (T): -1.084 0.283 ----- -6.772 0.281 -0.446 RESID 29 (T): -6.889 -0.496 ----- -0.334 -3.168 0.420 RESID 30 (K): 2.079 -0.361 ----- -2.175 -2.814 -0.436 RESID 31 (E): 2.887 -0.398 ----- -1.062 -2.850 -0.834 RESID 32 (L): -0.251 -0.156 ----- -2.206 -1.039 0.908 RESID 33 (G): -0.548 ----- ----- -0.373 ----- 0.460 RESID 34 (T): -0.429 -0.476 ----- 1.129 -2.105 -0.244 RESID 35 (V): 0.555 ----- ----- ----- ----- -0.273 RESID 36 (M): -0.988 -0.264 ----- -1.744 -2.194 0.288 RESID 37 (R): -0.538 0.557 ----- -2.461 -2.467 -0.335 RESID 38 (S): 5.517 -0.049 ----- -0.826 4.080 0.364 RESID 39 (L): -1.216 -0.242 ----- -3.282 -2.144 -0.345 RESID 40 (G): -2.723 ----- ----- -2.665 ----- -0.062 RESID 41 (Q): -0.913 -0.254 ----- -3.240 -0.701 0.306 RESID 42 (N): -1.910 0.058 ----- -2.228 -3.319 0.118 RESID 43 (P): ----- -0.169 ----- ----- ----- ----- RESID 44 (T): -3.469 -0.129 ----- -3.663 0.611 0.388 RESID 45 (E): -7.464 -0.030 ----- -2.891 -3.457 0.437 RESID 46 (A): -0.804 -0.175 ----- -2.255 -3.367 -0.447 RESID 47 (E): 2.135 -0.278 ----- -1.414 -2.596 -0.841 RESID 48 (L): 3.806 -0.380 ----- -2.460 -2.603 0.462 RESID 49 (Q): 0.116 -0.102 ----- -2.886 -0.578 -0.117 RESID 50 (D): 0.639 -0.349 ----- -1.885 -3.464 0.233 RESID 51 (M): 1.047 -0.432 ----- -0.427 -4.061 -0.050 RESID 52 (I): -3.112 -0.271 ----- -3.876 -3.073 -1.012 RESID 53 (N): -0.176 -0.358 ----- -3.430 -3.376 0.453 RESID 54 (E): -0.592 -0.320 ----- -1.769 -3.832 -0.664 RESID 55 (V): -6.139 0.030 ----- -4.664 -2.740 -0.518 RESID 56 (D): 0.260 -0.168 ----- -2.087 -1.544 -1.163 RESID 57 (A): 8.252 -0.084 ----- -2.709 -2.359 0.093 RESID 58 (D): -3.921 -0.198 ----- -3.382 -4.339 -0.246 RESID 59 (G): -1.269 ----- ----- -1.719 ----- -0.059 RESID 60 (N): -3.117 -0.237 ----- -3.766 -2.449 -0.611 RESID 61 (G): 4.713 ----- ----- -3.560 ----- 1.799 RESID 62 (T): -3.601 0.112 ----- -3.374 ----- -0.166 RESID 63 (I): 2.506 0.510 ----- -2.143 -4.282 0.482 RESID 64 (D): 2.115 0.056 ----- -3.873 -6.584 0.259 RESID 65 (F): -0.171 -0.345 ----- -2.657 -4.156 -0.039 RESID 67 (E): 0.300 -0.276 ----- -2.284 -2.715 -0.911 RESID 68 (F): 2.054 -0.530 ----- -2.373 -2.145 1.065 RESID 69 (L): 1.399 -0.937 ----- -1.840 -3.332 0.564 RESID 70 (T): 2.776 -0.483 ----- -1.591 -3.212 -0.075 RESID 71 (M): 1.697 -0.416 ----- -1.423 -1.559 0.468 RESID 72 (M): -2.511 -0.504 ----- -3.884 -3.834 0.338 RESID 73 (A): -1.790 -0.115 ----- -2.819 -2.529 0.445 RESID 74 (R): -0.780 -0.244 ----- -2.224 -2.260 -0.471 RESID 75 (K): -0.982 -0.352 ----- -4.005 -6.270 -0.136 RESID 76 (M): 1.278 -0.376 ----- -0.899 -1.358 -0.081 RESID 77 (K): -3.450 -0.233 ----- -1.857 -0.953 -0.065 RESID 78 (D): -1.127 -0.116 ----- -2.893 ----- -0.240 RESID 79 (T): 1.946 -0.205 ----- -2.989 -2.304 -0.138 RESID 80 (D): -0.498 -0.395 ----- -3.491 -4.953 -0.234 RESID 81 (S): 1.257 -0.174 ----- -3.148 -3.007 -0.328 RESID 82 (E): -0.094 -0.213 ----- -3.063 0.361 -0.436 RESID 83 (E): 1.928 -0.241 ----- -2.716 0.038 -0.875 RESID 84 (E): -0.725 -0.468 ----- -1.670 -3.853 0.405 RESID 85 (I): 0.681 -0.359 ----- -0.625 -3.843 -0.076 RESID 86 (R): 2.850 -0.202 ----- -1.785 -3.390 -0.283 RESID 87 (E): 1.374 -0.345 ----- -0.845 -3.610 0.399 RESID 88 (A): 1.065 -0.643 ----- -0.331 -5.083 0.338 RESID 89 (F): -1.689 -1.344 ----- -1.198 -3.069 0.986 RESID 90 (R): -1.411 -0.889 ----- -2.211 -2.129 -0.487 RESID 91 (V): 0.929 -0.582 ----- -1.734 -3.236 -0.673 RESID 92 (F): -7.529 -0.441 ----- -1.761 -1.807 -0.958 RESID 93 (D): -1.815 -0.164 ----- -4.404 -5.260 -0.322 RESID 94 (K): 2.263 -0.421 ----- -2.523 -0.885 -0.836 RESID 95 (D): -4.017 -0.240 ----- -4.654 -5.193 0.163 RESID 96 (G): 0.783 ----- ----- -0.951 ----- -1.007 RESID 97 (N): 0.447 -0.444 ----- -3.017 -3.715 -0.029 RESID 98 (G): 5.097 ----- ----- -3.430 ----- 1.768 RESID 99 (Y): -2.684 -0.078 ----- -2.529 -1.513 -0.074 RESID 100 (I): 5.552 0.126 ----- -2.284 -3.377 0.903 RESID 101 (S): 1.118 0.312 ----- -5.934 0.067 0.050 RESID 102 (A): -4.329 -0.518 ----- -1.820 -3.860 0.373 RESID 103 (A): 0.162 -0.543 ----- -0.647 -2.310 -0.130 RESID 104 (E): -0.028 -0.270 ----- -2.835 -3.177 0.215 RESID 105 (L): 2.003 0.040 ----- -2.403 -1.523 0.187 RESID 106 (R): 0.387 -0.119 ----- -1.945 1.119 0.362 RESID 107 (H): -0.814 -0.527 ----- -2.655 -3.264 0.537 RESID 108 (V): -1.198 -0.109 ----- -1.702 -2.972 -0.634 RESID 109 (M): -2.181 0.144 ----- -4.660 -2.512 -0.745 RESID 110 (T): 2.079 -0.203 ----- -2.813 -2.533 0.691 RESID 111 (N): 4.390 -0.291 ----- -1.916 -3.145 0.201 RESID 112 (L): 1.194 -0.478 ----- -1.877 -1.229 0.243 RESID 113 (G): 0.009 ----- ----- -2.598 ----- 0.267 RESID 114 (E): 0.683 -0.280 ----- -1.764 -3.776 -0.313 RESID 115 (K): -0.618 0.105 ----- -3.989 -0.460 -0.027 RESID 116 (L): 1.748 -0.091 ----- -2.406 -1.494 0.074 RESID 117 (T): 0.988 -0.134 ----- -1.693 -1.922 0.996 RESID 118 (D): -0.298 -0.245 ----- -2.541 -3.721 0.093 RESID 119 (E): 1.087 -0.074 ----- -2.098 -3.025 -0.109 RESID 120 (E): 1.389 -0.284 ----- -2.441 -3.793 -0.164 RESID 121 (V): 4.570 -0.452 ----- -0.715 -2.734 0.691 RESID 122 (D): -0.951 -0.135 ----- -3.425 -3.356 -0.833 RESID 123 (E): 1.276 -0.232 ----- -2.136 -3.266 0.123 RESID 124 (M): 0.790 -0.420 ----- -1.792 -3.965 0.054 RESID 125 (I): 3.976 -0.797 ----- -2.845 -4.934 -0.553 RESID 126 (R): -2.257 -0.145 ----- -2.950 -0.669 -0.302 RESID 127 (E): 0.534 -0.249 ----- -1.850 -3.355 -0.019 RESID 128 (A): -3.549 0.200 ----- -4.242 0.068 -0.213 RESID 129 (D): -1.210 -0.491 ----- -1.534 -4.406 0.304 RESID 130 (I): 6.764 -0.344 ----- -2.414 -2.196 -0.227 RESID 131 (D): -3.011 -0.334 ----- -2.711 -3.959 0.212 RESID 132 (G): -0.714 ----- ----- -1.313 ----- 0.076 RESID 133 (D): 0.126 -0.240 ----- -3.677 -3.843 -0.591 RESID 134 (G): 4.876 ----- ----- -2.196 ----- 1.476 RESID 135 (Q): -1.783 -0.819 ----- -4.125 -3.521 0.250 RESID 136 (V): 2.790 0.667 ----- -2.073 -1.171 -0.092 RESID 137 (N): 2.946 0.348 ----- -3.619 -3.347 0.850 RESID 138 (Y): 1.046 -1.379 ----- -1.286 -0.287 0.441 RESID 139 (E): -0.491 -0.545 ----- -1.509 -2.746 0.373 RESID 140 (E): 0.778 -0.235 ----- -2.525 -3.430 0.939 RESID 141 (F): 3.686 -0.426 ----- -1.363 -1.214 0.920 RESID 142 (V): 3.338 -0.182 ----- -1.012 -1.589 1.316 RESID 143 (Q): 0.260 -0.305 ----- -2.248 -3.322 0.325 RESID 144 (M): 2.661 -0.416 ----- -1.111 -4.689 -0.223 RESID 145 (M): -3.712 -0.375 ----- -3.138 -2.059 0.555 RESID 146 (T): -5.615 0.073 ----- -5.186 -1.189 -0.332 RESID 147 (A): 4.116 -0.428 ----- -0.658 -3.929 -0.063 DATA CS_STAT_INFO N RMS: 2.827 ppm Count: 144 Average Difference: -0.303 +/- 2.821 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 155 Average Difference: 0.232 +/- 0.328 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: 2.702 ppm Count: 143 Average Difference: 2.384 +/- 1.277 ppm DATA CS_STAT_INFO CB RMS: 3.082 ppm Count: 129 Average Difference: 2.659 +/- 1.565 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 144 Average Difference: -0.065 +/- 0.585 ppm