For BMRB entry 19372: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.560 4.560 4.904 -0.344 RESID 2 (D): CA 53.200 53.200 54.137 -0.937 RESID 2 (D): CB 39.400 39.400 40.819 -1.419 RESID 2 (D): H 8.195 8.195 8.442 -0.247 RESID 3 (T): N 116.354 116.354 115.874 0.480 RESID 3 (T): HA 4.304 4.304 4.683 -0.379 RESID 3 (T): CA 59.975 59.975 58.995 0.980 RESID 3 (T): CB 69.280 69.280 70.260 -0.980 RESID 3 (T): H 7.870 7.870 7.983 -0.113 RESID 4 (P): HA 4.481 4.481 4.837 -0.356 RESID 4 (P): CA 61.363 61.363 61.883 -0.520 RESID 4 (P): CB 29.998 29.998 31.216 -1.218 RESID 8 (P): HA 4.116 4.116 3.381 0.735 RESID 8 (P): CA 65.392 65.392 62.020 3.372 RESID 8 (P): CB 31.976 31.976 31.125 0.851 RESID 9 (F): N 109.414 109.414 124.830 -15.416 RESID 9 (F): HA 4.486 4.486 4.004 0.482 RESID 9 (F): CA 57.754 57.754 59.777 -2.023 RESID 9 (F): CB 37.396 37.396 38.791 -1.395 RESID 9 (F): H 6.203 6.203 8.494 -2.291 RESID 10 (L): N 117.913 117.913 112.426 5.487 RESID 10 (L): HA 4.295 4.295 3.869 0.426 RESID 10 (L): CA 52.749 52.749 52.151 0.598 RESID 10 (L): CB 42.361 42.361 38.001 4.360 RESID 10 (L): H 6.980 6.980 7.302 -0.322 RESID 11 (A): N 123.765 123.765 123.074 0.691 RESID 11 (A): HA 3.865 3.865 3.891 -0.026 RESID 11 (A): CA 54.417 54.417 53.567 0.850 RESID 11 (A): CB 17.938 17.938 18.520 -0.583 RESID 11 (A): H 6.998 6.998 7.239 -0.241 RESID 12 (G): N 112.408 112.408 109.972 2.436 RESID 12 (G): CA 45.234 45.234 44.667 0.567 RESID 12 (G): H 8.746 8.746 8.277 0.469 RESID 13 (A): N 123.861 123.861 125.585 -1.724 RESID 13 (A): HA 4.579 4.579 4.836 -0.257 RESID 13 (A): CA 50.797 50.797 51.072 -0.275 RESID 13 (A): CB 18.003 18.003 18.957 -0.954 RESID 13 (A): H 7.904 7.904 7.464 0.440 RESID 14 (P): HA 4.487 4.487 4.637 -0.150 RESID 14 (P): CA 62.432 62.432 62.213 0.219 RESID 14 (P): CB 32.436 32.436 32.923 -0.487 RESID 15 (Q): N 121.929 121.929 120.017 1.912 RESID 15 (Q): HA 3.934 3.934 3.964 -0.030 RESID 15 (Q): CA 59.199 59.199 60.172 -0.973 RESID 15 (Q): CB 28.505 28.505 28.452 0.053 RESID 15 (Q): H 8.878 8.878 8.819 0.059 RESID 16 (D): N 115.696 115.696 118.277 -2.581 RESID 16 (D): HA 4.284 4.284 4.406 -0.122 RESID 16 (D): CA 56.587 56.587 57.183 -0.596 RESID 16 (D): CB 38.294 38.294 40.403 -2.109 RESID 16 (D): H 8.952 8.952 8.653 0.299 RESID 17 (V): N 123.529 123.529 119.813 3.716 RESID 17 (V): HA 3.876 3.876 3.750 0.126 RESID 17 (V): CA 65.943 65.943 65.897 0.046 RESID 17 (V): CB 31.636 31.636 32.212 -0.576 RESID 17 (V): H 7.339 7.339 7.637 -0.298 RESID 18 (V): N 119.813 119.813 121.230 -1.417 RESID 18 (V): HA 3.311 3.311 3.800 -0.489 RESID 18 (V): CA 67.455 67.455 67.298 0.157 RESID 18 (V): CB 31.677 31.677 31.232 0.445 RESID 18 (V): H 7.319 7.319 8.301 -0.982 RESID 19 (K): N 117.257 117.257 120.374 -3.117 RESID 19 (K): HA 4.031 4.031 4.073 -0.042 RESID 19 (K): CA 59.735 59.735 59.145 0.590 RESID 19 (K): CB 32.444 32.444 31.730 0.714 RESID 19 (K): H 8.527 8.527 8.342 0.185 RESID 20 (A): N 120.943 120.943 121.754 -0.811 RESID 20 (A): HA 3.961 3.961 3.889 0.072 RESID 20 (A): CA 55.018 55.018 54.814 0.204 RESID 20 (A): CB 18.176 18.176 17.649 0.527 RESID 20 (A): H 7.436 7.436 7.388 0.048 RESID 21 (F): N 121.447 121.447 119.551 1.896 RESID 21 (F): HA 2.814 2.814 4.046 -1.232 RESID 21 (F): CA 60.563 60.563 60.541 0.021 RESID 21 (F): CB 37.747 37.747 38.585 -0.838 RESID 21 (F): H 7.709 7.709 8.488 -0.779 RESID 22 (F): N 115.993 115.993 118.692 -2.699 RESID 22 (F): HA 3.760 3.760 3.254 0.506 RESID 22 (F): CA 62.463 62.463 61.295 1.167 RESID 22 (F): CB 38.280 38.280 38.212 0.069 RESID 22 (F): H 7.500 7.500 8.153 -0.653 RESID 23 (E): N 120.666 120.666 120.032 0.634 RESID 23 (E): HA 3.940 3.940 3.937 0.003 RESID 23 (E): CA 58.700 58.700 59.743 -1.043 RESID 23 (E): CB 28.070 28.070 29.590 -1.520 RESID 23 (E): H 8.306 8.306 8.435 -0.129 RESID 24 (L): N 124.143 124.143 120.975 3.168 RESID 24 (L): HA 3.725 3.725 4.011 -0.286 RESID 24 (L): CA 58.092 58.092 57.591 0.501 RESID 24 (L): CB 40.996 40.996 42.070 -1.074 RESID 24 (L): H 7.479 7.479 7.889 -0.410 RESID 25 (L): N 116.878 116.878 119.492 -2.614 RESID 25 (L): HA 3.522 3.522 4.331 -0.809 RESID 25 (L): CA 57.826 57.826 58.093 -0.267 RESID 25 (L): CB 41.024 41.024 42.005 -0.981 RESID 25 (L): H 7.347 7.347 8.132 -0.785 RESID 26 (K): N 118.460 118.460 117.288 1.172 RESID 26 (K): HA 3.961 3.961 4.033 -0.072 RESID 26 (K): CA 58.700 58.700 58.850 -0.150 RESID 26 (K): CB 32.151 32.151 31.567 0.584 RESID 26 (K): H 7.528 7.528 8.554 -1.026 RESID 27 (K): N 121.136 121.136 119.295 1.841 RESID 27 (K): HA 3.964 3.964 4.171 -0.207 RESID 27 (K): CA 58.842 58.842 58.510 0.332 RESID 27 (K): CB 31.953 31.953 32.956 -1.003 RESID 27 (K): H 8.122 8.122 7.733 0.389 RESID 28 (D): N 116.768 116.768 115.868 0.900 RESID 28 (D): HA 4.622 4.622 4.780 -0.158 RESID 28 (D): CA 52.540 52.540 53.032 -0.492 RESID 28 (D): CB 37.756 37.756 40.345 -2.589 RESID 28 (D): H 7.786 7.786 7.741 0.045 RESID 29 (E): N 119.405 119.405 120.393 -0.988 RESID 29 (E): HA 4.052 4.052 4.114 -0.062 RESID 29 (E): CA 59.400 59.400 58.860 0.540 RESID 29 (E): CB 28.547 28.547 29.547 -1.000 RESID 29 (E): H 7.231 7.231 8.024 -0.793 RESID 30 (T): N 105.811 105.811 107.983 -2.172 RESID 30 (T): HA 4.421 4.421 4.424 -0.003 RESID 30 (T): CA 61.089 61.089 61.774 -0.685 RESID 30 (T): CB 68.781 68.781 69.358 -0.577 RESID 30 (T): H 7.894 7.894 7.958 -0.064 RESID 31 (K): N 122.194 122.194 123.006 -0.812 RESID 31 (K): HA 4.485 4.485 4.398 0.087 RESID 31 (K): CA 56.190 56.190 56.816 -0.625 RESID 31 (K): CB 34.060 34.060 33.152 0.908 RESID 31 (K): H 7.650 7.650 7.680 -0.030 RESID 32 (T): N 109.072 109.072 114.123 -5.051 RESID 32 (T): HA 4.233 4.233 4.370 -0.137 RESID 32 (T): CA 60.798 60.798 61.264 -0.466 RESID 32 (T): CB 70.446 70.446 69.532 0.914 RESID 32 (T): H 7.787 7.787 7.946 -0.159 RESID 33 (D): N 120.385 120.385 121.250 -0.865 RESID 33 (D): HA 4.594 4.594 4.362 0.232 RESID 33 (D): CA 58.770 58.770 59.001 -0.231 RESID 33 (D): CB 37.192 37.192 38.192 -1.000 RESID 33 (D): H 9.280 9.280 8.732 0.548 RESID 34 (P): HA 4.268 4.268 4.485 -0.217 RESID 34 (P): CA 65.956 65.956 65.620 0.336 RESID 34 (P): CB 31.185 31.185 31.598 -0.413 RESID 35 (E): N 116.576 116.576 118.982 -2.406 RESID 35 (E): HA 3.936 3.936 4.195 -0.259 RESID 35 (E): CA 58.500 58.500 59.113 -0.613 RESID 35 (E): CB 29.201 29.201 29.221 -0.020 RESID 35 (E): H 7.019 7.019 8.599 -1.580 RESID 36 (I): N 122.127 122.127 120.352 1.775 RESID 36 (I): HA 3.606 3.606 3.772 -0.166 RESID 36 (I): CA 65.649 65.649 65.492 0.157 RESID 36 (I): CB 38.181 38.181 38.353 -0.173 RESID 36 (I): H 8.369 8.369 7.959 0.410 RESID 37 (E): N 117.968 117.968 119.699 -1.731 RESID 37 (E): HA 3.924 3.924 3.730 0.194 RESID 37 (E): CA 59.520 59.520 59.570 -0.050 RESID 37 (E): CB 28.326 28.326 28.999 -0.673 RESID 37 (E): H 8.353 8.353 8.358 -0.005 RESID 38 (K): N 118.828 118.828 120.458 -1.630 RESID 38 (K): HA 4.094 4.094 3.880 0.214 RESID 38 (K): CA 59.700 59.700 60.250 -0.550 RESID 38 (K): CB 32.180 32.180 32.040 0.140 RESID 38 (K): H 7.520 7.520 8.048 -0.528 RESID 39 (D): N 120.922 120.922 119.528 1.394 RESID 39 (D): HA 4.447 4.447 4.457 -0.010 RESID 39 (D): CA 56.500 56.500 57.268 -0.768 RESID 39 (D): CB 38.908 38.908 40.579 -1.671 RESID 39 (D): H 7.848 7.848 7.756 0.092 RESID 40 (L): N 123.185 123.185 120.349 2.836 RESID 40 (L): HA 4.148 4.148 4.427 -0.279 RESID 40 (L): CA 58.298 58.298 58.381 -0.083 RESID 40 (L): CB 42.370 42.370 41.340 1.030 RESID 40 (L): H 8.976 8.976 8.188 0.788 RESID 41 (D): N 119.246 119.246 119.366 -0.120 RESID 41 (D): HA 4.227 4.227 4.336 -0.109 RESID 41 (D): CA 56.998 56.998 57.567 -0.569 RESID 41 (D): CB 39.586 39.586 41.037 -1.451 RESID 41 (D): H 8.611 8.611 8.322 0.289 RESID 42 (A): N 119.387 119.387 122.412 -3.025 RESID 42 (A): HA 4.066 4.066 4.052 0.014 RESID 42 (A): CA 54.622 54.622 54.946 -0.324 RESID 42 (A): CB 18.006 18.006 18.118 -0.112 RESID 42 (A): H 7.614 7.614 8.223 -0.609 RESID 43 (W): N 120.382 120.382 116.361 4.021 RESID 43 (W): HA 4.227 4.227 4.549 -0.322 RESID 43 (W): CA 61.613 61.613 57.480 4.133 RESID 43 (W): CB 28.230 28.230 29.384 -1.154 RESID 43 (W): H 8.121 8.121 7.560 0.561 RESID 44 (V): N 120.028 120.028 122.788 -2.760 RESID 44 (V): HA 2.863 2.863 2.870 -0.007 RESID 44 (V): CA 65.694 65.694 66.052 -0.358 RESID 44 (V): CB 30.825 30.825 31.226 -0.401 RESID 44 (V): H 9.040 9.040 7.288 1.752 RESID 45 (D): N 118.438 118.438 120.038 -1.600 RESID 45 (D): HA 4.319 4.319 4.311 0.008 RESID 45 (D): CA 56.000 56.000 56.505 -0.506 RESID 45 (D): CB 38.500 38.500 40.771 -2.271 RESID 45 (D): H 7.485 7.485 8.312 -0.827 RESID 46 (T): N 110.299 110.299 112.721 -2.422 RESID 46 (T): HA 4.180 4.180 4.327 -0.147 RESID 46 (T): CA 63.252 63.252 63.159 0.093 RESID 46 (T): CB 70.112 70.112 69.336 0.776 RESID 46 (T): H 7.580 7.580 7.590 -0.010 RESID 47 (L): N 120.158 120.158 122.165 -2.007 RESID 47 (L): HA 3.838 3.838 4.193 -0.355 RESID 47 (L): CA 55.604 55.604 56.096 -0.492 RESID 47 (L): CB 43.115 43.115 42.388 0.727 RESID 47 (L): H 7.022 7.022 7.697 -0.675 RESID 48 (G): N 104.927 104.927 106.462 -1.535 RESID 48 (G): CA 44.500 44.500 44.853 -0.353 RESID 48 (G): H 7.667 7.667 7.724 -0.057 RESID 49 (G): N 108.141 108.141 110.330 -2.189 RESID 49 (G): CA 46.819 46.819 44.949 1.870 RESID 49 (G): H 8.533 8.533 7.770 0.763 RESID 50 (D): N 122.133 122.133 119.987 2.146 RESID 50 (D): HA 4.821 4.821 4.284 0.537 RESID 50 (D): CA 52.962 52.962 56.247 -3.285 RESID 50 (D): CB 39.400 39.400 40.696 -1.296 RESID 50 (D): H 8.335 8.335 8.495 -0.160 RESID 51 (Y): N 116.727 116.727 117.889 -1.162 RESID 51 (Y): HA 4.026 4.026 3.946 0.080 RESID 51 (Y): CA 62.982 62.982 58.150 4.832 RESID 51 (Y): CB 38.425 38.425 36.252 2.173 RESID 51 (Y): H 7.307 7.307 7.314 -0.007 RESID 52 (K): N 119.945 119.945 120.377 -0.432 RESID 52 (K): HA 3.881 3.881 4.009 -0.128 RESID 52 (K): CA 60.138 60.138 59.165 0.973 RESID 52 (K): CB 32.016 32.016 31.166 0.850 RESID 52 (K): H 8.370 8.370 8.016 0.354 RESID 53 (A): N 121.977 121.977 121.634 0.343 RESID 53 (A): HA 4.098 4.098 4.338 -0.240 RESID 53 (A): CA 55.203 55.203 54.621 0.582 RESID 53 (A): CB 17.795 17.795 18.307 -0.512 RESID 53 (A): H 7.913 7.913 7.894 0.019 RESID 54 (K): N 117.600 117.600 119.922 -2.322 RESID 54 (K): HA 4.075 4.075 4.008 0.067 RESID 54 (K): CA 59.428 59.428 59.359 0.069 RESID 54 (K): CB 33.451 33.451 32.063 1.388 RESID 54 (K): H 7.963 7.963 7.618 0.345 RESID 55 (F): N 123.083 123.083 121.273 1.810 RESID 55 (F): HA 3.917 3.917 4.422 -0.505 RESID 55 (F): CA 60.008 60.008 60.243 -0.235 RESID 55 (F): CB 39.665 39.665 38.891 0.774 RESID 55 (F): H 8.967 8.967 8.473 0.494 RESID 56 (E): N 118.603 118.603 118.210 0.393 RESID 56 (E): HA 3.705 3.705 3.476 0.229 RESID 56 (E): CA 58.898 58.898 59.288 -0.390 RESID 56 (E): CB 27.915 27.915 29.023 -1.108 RESID 56 (E): H 8.514 8.514 8.323 0.191 RESID 57 (T): N 117.055 117.055 115.817 1.238 RESID 57 (T): HA 3.803 3.803 4.172 -0.369 RESID 57 (T): CA 66.912 66.912 65.781 1.131 RESID 57 (T): CB 68.800 68.800 68.865 -0.065 RESID 57 (T): H 7.997 7.997 7.887 0.110 RESID 58 (F): N 123.608 123.608 121.821 1.787 RESID 58 (F): HA 4.310 4.310 4.246 0.064 RESID 58 (F): CA 60.800 60.800 60.590 0.210 RESID 58 (F): CB 38.994 38.994 38.240 0.754 RESID 58 (F): H 7.898 7.898 8.953 -1.055 RESID 59 (K): N 119.410 119.410 120.185 -0.775 RESID 59 (K): HA 3.411 3.411 3.881 -0.470 RESID 59 (K): CA 59.959 59.959 60.306 -0.347 RESID 59 (K): CB 31.609 31.609 32.290 -0.681 RESID 59 (K): H 8.337 8.337 8.708 -0.371 RESID 60 (K): N 119.497 119.497 118.456 1.041 RESID 60 (K): HA 3.837 3.837 3.915 -0.078 RESID 60 (K): CA 59.698 59.698 59.682 0.016 RESID 60 (K): CB 32.297 32.297 32.307 -0.010 RESID 60 (K): H 7.612 7.612 7.495 0.117 RESID 61 (E): N 120.540 120.540 120.006 0.534 RESID 61 (E): HA 3.998 3.998 3.939 0.059 RESID 61 (E): CA 58.700 58.700 59.434 -0.734 RESID 61 (E): CB 28.053 28.053 29.490 -1.437 RESID 61 (E): H 8.071 8.071 8.054 0.017 RESID 62 (M): N 121.290 121.290 119.700 1.590 RESID 62 (M): HA 4.097 4.097 4.079 0.018 RESID 62 (M): CA 57.200 57.200 58.010 -0.810 RESID 62 (M): CB 31.803 31.803 32.189 -0.386 RESID 62 (M): H 8.133 8.133 8.519 -0.386 RESID 63 (K): N 120.378 120.378 119.644 0.734 RESID 63 (K): HA 3.945 3.945 3.985 -0.040 RESID 63 (K): CA 59.000 59.000 59.742 -0.742 RESID 63 (K): CB 32.010 32.010 32.376 -0.366 RESID 63 (K): H 7.842 7.842 8.196 -0.354 RESID 64 (A): N 122.025 122.025 121.741 0.284 RESID 64 (A): HA 4.140 4.140 4.089 0.051 RESID 64 (A): CA 54.860 54.860 55.222 -0.362 RESID 64 (A): CB 17.803 17.803 18.126 -0.323 RESID 64 (A): H 7.664 7.664 8.134 -0.470 RESID 65 (K): N 119.948 119.948 119.605 0.343 RESID 65 (K): HA 3.999 3.999 3.878 0.121 RESID 65 (K): CA 58.722 58.722 59.898 -1.176 RESID 65 (K): CB 31.998 31.998 32.386 -0.388 RESID 65 (K): H 7.982 7.982 8.175 -0.193 RESID 66 (E): N 118.632 118.632 118.886 -0.254 RESID 66 (E): HA 4.034 4.034 4.009 0.025 RESID 66 (E): CA 58.922 58.922 59.454 -0.532 RESID 66 (E): CB 27.846 27.846 29.690 -1.844 RESID 66 (E): H 8.261 8.261 8.264 -0.003 RESID 67 (A): HA 4.181 4.181 3.988 0.193 RESID 67 (A): CA 54.887 54.887 55.395 -0.508 RESID 67 (A): CB 17.858 17.858 18.276 -0.418 RESID 68 (E): N 119.398 119.398 119.400 -0.002 RESID 68 (E): HA 3.911 3.911 4.061 -0.150 RESID 68 (E): CA 58.632 58.632 59.145 -0.513 RESID 68 (E): CB 28.262 28.262 29.766 -1.504 RESID 68 (E): H 7.829 7.829 7.907 -0.078 RESID 69 (L): N 119.871 119.871 120.927 -1.056 RESID 69 (L): HA 4.038 4.038 3.954 0.084 RESID 69 (L): CA 58.087 58.087 58.299 -0.212 RESID 69 (L): CB 41.580 41.580 41.901 -0.321 RESID 69 (L): H 8.428 8.428 8.121 0.307 RESID 70 (A): N 122.464 122.464 121.129 1.335 RESID 70 (A): HA 4.160 4.160 3.998 0.162 RESID 70 (A): CA 54.831 54.831 55.001 -0.170 RESID 70 (A): CB 18.000 18.000 18.367 -0.367 RESID 70 (A): H 8.091 8.091 8.538 -0.447 RESID 71 (K): N 119.708 119.708 119.696 0.012 RESID 71 (K): HA 4.087 4.087 3.988 0.099 RESID 71 (K): CA 58.836 58.836 59.867 -1.031 RESID 71 (K): CB 31.610 31.610 32.556 -0.946 RESID 71 (K): H 7.674 7.674 8.314 -0.640 RESID 72 (A): N 122.287 122.287 121.206 1.081 RESID 72 (A): HA 4.131 4.131 4.086 0.045 RESID 72 (A): CA 54.745 54.745 55.211 -0.466 RESID 72 (A): CB 17.735 17.735 18.154 -0.419 RESID 72 (A): H 7.902 7.902 7.974 -0.072 RESID 73 (H): N 118.207 118.207 118.566 -0.359 RESID 73 (H): HA 4.393 4.393 4.164 0.229 RESID 73 (H): CA 58.011 58.011 60.568 -2.557 RESID 73 (H): CB 28.480 28.480 30.124 -1.644 RESID 73 (H): H 8.458 8.458 8.610 -0.152 RESID 74 (E): N 119.264 119.264 119.685 -0.421 RESID 74 (E): HA 3.906 3.906 3.884 0.022 RESID 74 (E): CA 58.828 58.828 59.781 -0.953 RESID 74 (E): CB 27.939 27.939 29.540 -1.601 RESID 74 (E): H 8.226 8.226 8.586 -0.360 RESID 75 (E): N 122.303 122.303 119.057 3.246 RESID 75 (E): HA 4.083 4.083 4.003 0.080 RESID 75 (E): CA 58.251 58.251 59.303 -1.052 RESID 75 (E): CB 28.219 28.219 29.592 -1.373 RESID 75 (E): H 7.919 7.919 8.071 -0.152 RESID 76 (A): N 121.624 121.624 121.103 0.521 RESID 76 (A): HA 3.997 3.997 4.057 -0.060 RESID 76 (A): CA 54.697 54.697 54.638 0.059 RESID 76 (A): CB 17.587 17.587 18.602 -1.015 RESID 76 (A): H 7.671 7.671 7.802 -0.131 RESID 77 (V): N 119.173 119.173 119.081 0.092 RESID 77 (V): HA 3.804 3.804 3.597 0.207 RESID 77 (V): CA 64.432 64.432 65.610 -1.178 RESID 77 (V): CB 32.372 32.372 31.717 0.655 RESID 77 (V): H 8.045 8.045 8.233 -0.188 RESID 78 (A): N 126.902 126.902 122.267 4.635 RESID 78 (A): HA 4.044 4.044 4.076 -0.032 RESID 78 (A): CA 54.153 54.153 54.777 -0.624 RESID 78 (A): CB 18.323 18.323 18.490 -0.167 RESID 78 (A): H 8.138 8.138 7.983 0.155 RESID 79 (K): N 114.908 114.908 116.157 -1.249 RESID 79 (K): HA 4.313 4.313 4.310 0.003 RESID 79 (K): CA 55.600 55.600 56.712 -1.112 RESID 79 (K): CB 32.718 32.718 32.417 0.301 RESID 79 (K): H 7.198 7.198 7.743 -0.545 RESID 80 (M): N 120.096 120.096 121.251 -1.155 RESID 80 (M): HA 4.418 4.418 4.587 -0.169 RESID 80 (M): CA 56.500 56.500 54.525 1.975 RESID 80 (M): CB 33.887 33.887 33.395 0.492 RESID 80 (M): H 7.541 7.541 7.854 -0.313 RESID 81 (T): N 113.534 113.534 113.591 -0.057 RESID 81 (T): HA 4.346 4.346 4.382 -0.036 RESID 81 (T): CA 61.327 61.327 61.463 -0.136 RESID 81 (T): CB 68.579 68.579 67.999 0.581 RESID 81 (T): H 9.290 9.290 8.165 1.125 RESID 82 (P): HA 4.052 4.052 4.326 -0.274 RESID 82 (P): CA 65.940 65.940 65.231 0.709 RESID 82 (P): CB 31.828 31.828 32.030 -0.202 RESID 83 (E): N 116.084 116.084 119.546 -3.462 RESID 83 (E): HA 3.967 3.967 4.113 -0.146 RESID 83 (E): CA 59.600 59.600 59.010 0.590 RESID 83 (E): CB 28.316 28.316 28.321 -0.005 RESID 83 (E): H 8.662 8.662 8.624 0.038 RESID 84 (A): N 124.175 124.175 122.976 1.199 RESID 84 (A): HA 4.057 4.057 4.064 -0.007 RESID 84 (A): CA 55.000 55.000 55.081 -0.081 RESID 84 (A): CB 18.595 18.595 18.120 0.475 RESID 84 (A): H 7.695 7.695 8.262 -0.567 RESID 85 (K): N 118.796 118.796 118.112 0.684 RESID 85 (K): HA 3.760 3.760 3.986 -0.226 RESID 85 (K): CA 60.277 60.277 59.394 0.883 RESID 85 (K): CB 32.764 32.764 32.064 0.700 RESID 85 (K): H 8.529 8.529 7.670 0.859 RESID 86 (K): N 119.995 119.995 118.859 1.136 RESID 86 (K): HA 4.003 4.003 4.022 -0.019 RESID 86 (K): CA 59.200 59.200 59.043 0.157 RESID 86 (K): CB 32.356 32.356 32.042 0.314 RESID 86 (K): H 7.835 7.835 7.422 0.413 RESID 87 (A): N 121.918 121.918 123.261 -1.343 RESID 87 (A): HA 4.089 4.089 4.027 0.062 RESID 87 (A): CA 54.663 54.663 55.278 -0.615 RESID 87 (A): CB 18.759 18.759 18.395 0.364 RESID 87 (A): H 7.564 7.564 8.159 -0.595 RESID 88 (D): N 116.921 116.921 119.030 -2.109 RESID 88 (D): HA 4.187 4.187 4.356 -0.169 RESID 88 (D): CA 57.581 57.581 58.315 -0.734 RESID 88 (D): CB 41.453 41.453 40.708 0.745 RESID 88 (D): H 8.819 8.819 8.586 0.233 RESID 89 (A): N 122.006 122.006 122.922 -0.916 RESID 89 (A): HA 4.066 4.066 4.120 -0.054 RESID 89 (A): CA 55.187 55.187 55.332 -0.145 RESID 89 (A): CB 17.760 17.760 18.156 -0.396 RESID 89 (A): H 7.993 7.993 8.162 -0.169 RESID 90 (E): N 118.271 118.271 119.511 -1.240 RESID 90 (E): HA 4.009 4.009 4.035 -0.026 RESID 90 (E): CA 58.693 58.693 59.417 -0.724 RESID 90 (E): CB 28.499 28.499 29.601 -1.102 RESID 90 (E): H 7.748 7.748 7.806 -0.058 RESID 91 (L): N 120.597 120.597 119.094 1.503 RESID 91 (L): HA 3.963 3.963 3.964 -0.001 RESID 91 (L): CA 58.115 58.115 57.990 0.125 RESID 91 (L): CB 41.618 41.618 41.707 -0.089 RESID 91 (L): H 8.433 8.433 8.480 -0.047 RESID 92 (S): N 115.986 115.986 114.656 1.330 RESID 92 (S): HA 4.029 4.029 4.148 -0.119 RESID 92 (S): CA 61.657 61.657 61.527 0.130 RESID 92 (S): CB 62.726 62.726 63.023 -0.296 RESID 92 (S): H 8.553 8.553 8.468 0.085 RESID 93 (K): N 120.638 120.638 120.700 -0.062 RESID 93 (K): HA 3.854 3.854 4.073 -0.219 RESID 93 (K): CA 59.000 59.000 59.107 -0.107 RESID 93 (K): CB 32.243 32.243 32.152 0.091 RESID 93 (K): H 7.466 7.466 7.894 -0.428 RESID 94 (I): N 118.236 118.236 120.541 -2.305 RESID 94 (I): HA 3.733 3.733 4.086 -0.353 RESID 94 (I): CA 63.836 63.836 63.372 0.464 RESID 94 (I): CB 38.142 38.142 38.180 -0.038 RESID 94 (I): H 7.157 7.157 8.223 -1.066 RESID 95 (A): N 119.817 119.817 120.416 -0.599 RESID 95 (A): HA 3.812 3.812 4.311 -0.499 RESID 95 (A): CA 55.322 55.322 54.149 1.173 RESID 95 (A): CB 18.397 18.397 18.826 -0.429 RESID 95 (A): H 7.829 7.829 7.801 0.028 RESID 96 (E): N 113.237 113.237 114.363 -1.126 RESID 96 (E): HA 4.269 4.269 4.330 -0.061 RESID 96 (E): CA 54.700 54.700 57.187 -2.487 RESID 96 (E): CB 28.568 28.568 31.165 -2.597 RESID 96 (E): H 7.550 7.550 7.722 -0.172 RESID 97 (D): N 120.540 120.540 118.306 2.234 RESID 97 (D): HA 4.432 4.432 4.902 -0.470 RESID 97 (D): CA 54.130 54.130 53.964 0.166 RESID 97 (D): CB 39.731 39.731 42.071 -2.340 RESID 97 (D): H 7.272 7.272 7.323 -0.051 RESID 98 (D): N 125.783 125.783 122.444 3.339 RESID 98 (D): HA 4.657 4.657 4.440 0.217 RESID 98 (D): CA 54.640 54.640 56.447 -1.807 RESID 98 (D): CB 39.220 39.220 41.127 -1.907 RESID 98 (D): H 8.542 8.542 8.568 -0.026 RESID 99 (S): N 115.044 115.044 113.814 1.230 RESID 99 (S): HA 4.401 4.401 4.353 0.048 RESID 99 (S): CA 59.404 59.404 59.335 0.069 RESID 99 (S): CB 64.033 64.033 63.384 0.649 RESID 99 (S): H 8.799 8.799 8.329 0.470 RESID 100 (L): N 121.409 121.409 123.922 -2.513 RESID 100 (L): HA 4.652 4.652 4.326 0.326 RESID 100 (L): CA 52.837 52.837 54.397 -1.560 RESID 100 (L): CB 45.132 45.132 40.504 4.628 RESID 100 (L): H 7.105 7.105 7.376 -0.271 RESID 101 (N): N 121.800 121.800 121.845 -0.045 RESID 101 (N): HA 4.701 4.701 4.737 -0.036 RESID 101 (N): CA 51.205 51.205 53.179 -1.974 RESID 101 (N): CB 38.435 38.435 39.792 -1.357 RESID 101 (N): H 8.632 8.632 7.903 0.729 RESID 102 (G): N 105.125 105.125 108.934 -3.809 RESID 102 (G): CA 48.004 48.004 45.393 2.611 RESID 102 (G): H 8.687 8.687 8.811 -0.124 RESID 103 (I): N 123.494 123.494 122.962 0.532 RESID 103 (I): HA 3.824 3.824 3.838 -0.014 RESID 103 (I): CA 64.189 64.189 61.992 2.197 RESID 103 (I): CB 38.158 38.158 37.196 0.962 RESID 103 (I): H 7.677 7.677 8.318 -0.641 RESID 104 (Q): N 120.535 120.535 118.670 1.865 RESID 104 (Q): HA 4.018 4.018 3.897 0.121 RESID 104 (Q): CA 58.376 58.376 59.198 -0.822 RESID 104 (Q): CB 28.031 28.031 28.106 -0.075 RESID 104 (Q): H 8.428 8.428 8.617 -0.189 RESID 105 (K): N 118.211 118.211 119.181 -0.970 RESID 105 (K): HA 3.615 3.615 4.021 -0.406 RESID 105 (K): CA 60.525 60.525 59.129 1.397 RESID 105 (K): CB 33.527 33.527 31.979 1.548 RESID 105 (K): H 8.563 8.563 7.670 0.893 RESID 106 (A): HA 3.940 3.940 4.062 -0.122 RESID 106 (A): CA 51.537 51.537 54.997 -3.460 RESID 106 (A): CB 19.300 19.300 17.876 1.424 RESID 107 (Q): N 117.717 117.717 118.739 -1.022 RESID 107 (Q): HA 4.556 4.556 4.014 0.542 RESID 107 (Q): CA 55.000 55.000 59.156 -4.156 RESID 107 (Q): CB 28.769 28.769 28.567 0.202 RESID 107 (Q): H 8.666 8.666 8.550 0.116 RESID 108 (K): N 120.998 120.998 120.462 0.536 RESID 108 (K): HA 3.994 3.994 4.048 -0.054 RESID 108 (K): CA 59.519 59.519 59.597 -0.078 RESID 108 (K): CB 32.635 32.635 32.180 0.455 RESID 108 (K): H 8.065 8.065 7.908 0.157 RESID 109 (I): N 120.913 120.913 120.023 0.890 RESID 109 (I): HA 3.493 3.493 3.670 -0.177 RESID 109 (I): CA 65.669 65.669 64.827 0.842 RESID 109 (I): CB 38.153 38.153 36.746 1.407 RESID 109 (I): H 8.560 8.560 8.377 0.183 RESID 110 (Q): N 118.820 118.820 118.549 0.271 RESID 110 (Q): HA 3.993 3.993 4.073 -0.080 RESID 110 (Q): CA 58.900 58.900 59.007 -0.107 RESID 110 (Q): CB 28.128 28.128 28.150 -0.022 RESID 110 (Q): H 8.130 8.130 8.445 -0.315 RESID 111 (A): N 120.358 120.358 122.210 -1.852 RESID 111 (A): HA 4.031 4.031 4.110 -0.079 RESID 111 (A): CA 54.800 54.800 55.078 -0.278 RESID 111 (A): CB 17.970 17.970 18.368 -0.398 RESID 111 (A): H 7.655 7.655 8.073 -0.418 RESID 112 (I): N 117.936 117.936 114.702 3.234 RESID 112 (I): HA 3.730 3.730 3.868 -0.138 RESID 112 (I): CA 63.853 63.853 64.383 -0.530 RESID 112 (I): CB 38.161 38.161 37.961 0.200 RESID 112 (I): H 7.486 7.486 8.065 -0.579 RESID 113 (Y): N 121.429 121.429 122.388 -0.959 RESID 113 (Y): HA 3.887 3.887 4.140 -0.253 RESID 113 (Y): CA 62.354 62.354 61.900 0.454 RESID 113 (Y): CB 38.513 38.513 38.469 0.044 RESID 113 (Y): H 8.601 8.601 8.589 0.012 RESID 114 (K): N 115.456 115.456 115.110 0.346 RESID 114 (K): HA 4.048 4.048 4.123 -0.075 RESID 114 (K): CA 58.800 58.800 57.928 0.872 RESID 114 (K): CB 32.601 32.601 32.338 0.263 RESID 114 (K): H 7.882 7.882 7.991 -0.109 RESID 115 (T): N 106.935 106.935 112.358 -5.423 RESID 115 (T): HA 4.338 4.338 4.351 -0.013 RESID 115 (T): CA 61.624 61.624 60.981 0.643 RESID 115 (T): CB 70.127 70.127 69.324 0.803 RESID 115 (T): H 7.450 7.450 7.824 -0.373 RESID 116 (L): N 123.049 123.049 125.557 -2.508 RESID 116 (L): HA 4.498 4.498 4.707 -0.209 RESID 116 (L): CA 52.733 52.733 52.350 0.383 RESID 116 (L): CB 41.762 41.762 42.016 -0.254 RESID 116 (L): H 7.238 7.238 7.370 -0.132 RESID 117 (P): HA 4.482 4.482 4.491 -0.009 RESID 117 (P): CA 62.190 62.190 62.099 0.090 RESID 117 (P): CB 32.454 32.454 32.908 -0.454 RESID 118 (Q): N 124.699 124.699 119.399 5.300 RESID 118 (Q): HA 3.599 3.599 4.006 -0.407 RESID 118 (Q): CB 28.200 28.200 27.950 0.250 RESID 118 (Q): H 8.997 8.997 8.818 0.179 RESID 119 (S): N 112.132 112.132 115.006 -2.874 RESID 119 (S): HA 3.870 3.870 4.180 -0.310 RESID 119 (S): CA 61.300 61.300 61.854 -0.554 RESID 119 (S): CB 61.791 61.791 62.426 -0.635 RESID 119 (S): H 8.756 8.756 8.578 0.178 RESID 120 (V): N 123.339 123.339 123.362 -0.023 RESID 120 (V): HA 3.823 3.823 3.963 -0.140 RESID 120 (V): CA 65.403 65.403 65.026 0.377 RESID 120 (V): CB 31.735 31.735 31.697 0.038 RESID 120 (V): H 6.866 6.866 7.614 -0.748 RESID 121 (K): N 120.053 120.053 119.764 0.289 RESID 121 (K): HA 3.655 3.655 3.902 -0.247 RESID 121 (K): CA 61.064 61.064 60.231 0.833 RESID 121 (K): CB 31.951 31.951 31.884 0.066 RESID 121 (K): H 7.805 7.805 7.804 0.001 RESID 122 (D): N 117.269 117.269 119.076 -1.807 RESID 122 (D): HA 4.295 4.295 4.375 -0.080 RESID 122 (D): CA 56.694 56.694 57.439 -0.745 RESID 122 (D): CB 39.047 39.047 41.118 -2.071 RESID 122 (D): H 8.520 8.520 8.301 0.219 RESID 123 (E): N 119.790 119.790 119.224 0.566 RESID 123 (E): HA 3.988 3.988 4.069 -0.081 RESID 123 (E): CA 59.663 59.663 59.123 0.540 RESID 123 (E): CB 30.790 30.790 29.802 0.988 RESID 123 (E): H 7.499 7.499 8.127 -0.628 RESID 124 (L): N 118.211 118.211 116.675 1.536 RESID 124 (L): HA 3.993 3.993 4.759 -0.766 RESID 124 (L): CA 57.210 57.210 56.486 0.723 RESID 124 (L): CB 41.597 41.597 42.098 -0.501 RESID 124 (L): H 8.020 8.020 8.075 -0.055 RESID 125 (E): N 117.899 117.899 120.288 -2.389 RESID 125 (E): HA 4.018 4.018 4.014 0.004 RESID 125 (E): CA 57.727 57.727 59.212 -1.485 RESID 125 (E): CB 28.412 28.412 29.140 -0.728 RESID 125 (E): H 8.060 8.060 8.401 -0.341 RESID 126 (K): N 118.123 118.123 117.317 0.806 RESID 126 (K): HA 4.101 4.101 4.255 -0.154 RESID 126 (K): CA 57.453 57.453 57.207 0.246 RESID 126 (K): CB 32.551 32.551 33.334 -0.783 RESID 126 (K): H 7.657 7.657 7.982 -0.325 RESID 127 (G): N 106.728 106.728 107.237 -0.509 RESID 127 (G): CA 45.447 45.447 45.119 0.328 RESID 127 (G): H 7.880 7.880 7.729 0.151 RESID 128 (I): N 117.946 117.946 119.189 -1.243 RESID 128 (I): HA 4.106 4.106 4.449 -0.343 RESID 128 (I): CA 61.075 61.075 59.861 1.214 RESID 128 (I): CB 38.968 38.968 37.274 1.694 RESID 128 (I): H 7.816 7.816 8.146 -0.330 RESID 129 (G): N 111.473 111.473 111.810 -0.337 RESID 129 (G): CA 44.442 44.442 44.840 -0.397 RESID 129 (G): H 7.950 7.950 8.155 -0.205 RESID 130 (P): HA 4.283 4.283 4.234 0.049 RESID 130 (P): CA 62.850 62.850 63.062 -0.212 RESID 130 (P): CB 31.610 31.610 31.227 0.383 RESID 131 (A): N 123.923 123.923 127.343 -3.420 RESID 131 (A): HA 4.163 4.163 4.049 0.114 RESID 131 (A): CA 52.313 52.313 52.754 -0.441 RESID 131 (A): CB 19.000 19.000 17.513 1.487 RESID 131 (A): H 8.198 8.198 8.288 -0.090 RESID 132 (V): N 119.517 119.517 122.296 -2.779 RESID 132 (V): HA 4.269 4.269 4.399 -0.130 RESID 132 (V): CA 59.423 59.423 59.603 -0.180 RESID 132 (V): CB 32.560 32.560 33.199 -0.639 RESID 132 (V): H 7.825 7.825 8.160 -0.335 RESID 133 (P): HA 4.275 4.275 4.595 -0.320 RESID 133 (P): CA 63.262 63.262 62.500 0.762 RESID 133 (P): CB 31.829 31.829 31.925 -0.096 N HA C CA CB H RESID 3 (T): 0.480 -0.379 ----- 0.980 -0.980 -0.113 RESID 4 (P): ----- -0.356 ----- -0.520 -1.218 ----- RESID 8 (P): ----- 0.735 ----- 3.372 0.851 ----- RESID 9 (F): -15.416 0.482 ----- -2.023 -1.395 -2.291 RESID 10 (L): 5.487 0.426 ----- 0.598 4.360 -0.322 RESID 11 (A): 0.691 -0.026 ----- 0.850 -0.583 -0.241 RESID 12 (G): 2.436 ----- ----- 0.567 ----- 0.469 RESID 13 (A): -1.724 -0.257 ----- -0.275 -0.954 0.440 RESID 14 (P): ----- -0.150 ----- 0.219 -0.487 ----- RESID 15 (Q): 1.912 -0.030 ----- -0.973 0.053 0.059 RESID 16 (D): -2.581 -0.122 ----- -0.596 -2.109 0.299 RESID 17 (V): 3.716 0.126 ----- 0.046 -0.576 -0.298 RESID 18 (V): -1.417 -0.489 ----- 0.157 0.445 -0.982 RESID 19 (K): -3.117 -0.042 ----- 0.590 0.714 0.185 RESID 20 (A): -0.811 0.072 ----- 0.204 0.527 0.048 RESID 21 (F): 1.896 -1.232 ----- 0.021 -0.838 -0.779 RESID 22 (F): -2.699 0.506 ----- 1.167 0.069 -0.653 RESID 23 (E): 0.634 0.003 ----- -1.043 -1.520 -0.129 RESID 24 (L): 3.168 -0.286 ----- 0.501 -1.074 -0.410 RESID 25 (L): -2.614 -0.809 ----- -0.267 -0.981 -0.785 RESID 26 (K): 1.172 -0.072 ----- -0.150 0.584 -1.026 RESID 27 (K): 1.841 -0.207 ----- 0.332 -1.003 0.389 RESID 28 (D): 0.900 -0.158 ----- -0.492 -2.589 0.045 RESID 29 (E): -0.988 -0.062 ----- 0.540 -1.000 -0.793 RESID 30 (T): -2.172 -0.003 ----- -0.685 -0.577 -0.064 RESID 31 (K): -0.812 0.087 ----- -0.625 0.908 -0.030 RESID 32 (T): -5.051 -0.137 ----- -0.466 0.914 -0.159 RESID 33 (D): -0.865 0.232 ----- -0.231 -1.000 0.548 RESID 34 (P): ----- -0.217 ----- 0.336 -0.413 ----- RESID 35 (E): -2.406 -0.259 ----- -0.613 -0.020 -1.580 RESID 36 (I): 1.775 -0.166 ----- 0.157 -0.173 0.410 RESID 37 (E): -1.731 0.194 ----- -0.050 -0.673 -0.005 RESID 38 (K): -1.630 0.214 ----- -0.550 0.140 -0.528 RESID 39 (D): 1.394 -0.010 ----- -0.768 -1.671 0.092 RESID 40 (L): 2.836 -0.279 ----- -0.083 1.030 0.788 RESID 41 (D): -0.120 -0.109 ----- -0.569 -1.451 0.289 RESID 42 (A): -3.025 0.014 ----- -0.324 -0.112 -0.609 RESID 43 (W): 4.021 -0.322 ----- 4.133 -1.154 0.561 RESID 44 (V): -2.760 -0.007 ----- -0.358 -0.401 1.752 RESID 45 (D): -1.600 0.008 ----- -0.506 -2.271 -0.827 RESID 46 (T): -2.422 -0.147 ----- 0.093 0.776 -0.010 RESID 47 (L): -2.007 -0.355 ----- -0.492 0.727 -0.675 RESID 48 (G): -1.535 ----- ----- -0.353 ----- -0.057 RESID 49 (G): -2.189 ----- ----- 1.870 ----- 0.763 RESID 50 (D): 2.146 0.537 ----- -3.285 -1.296 -0.160 RESID 51 (Y): -1.162 0.080 ----- 4.832 2.173 -0.007 RESID 52 (K): -0.432 -0.128 ----- 0.973 0.850 0.354 RESID 53 (A): 0.343 -0.240 ----- 0.582 -0.512 0.019 RESID 54 (K): -2.322 0.067 ----- 0.069 1.388 0.345 RESID 55 (F): 1.810 -0.505 ----- -0.235 0.774 0.494 RESID 56 (E): 0.393 0.229 ----- -0.390 -1.108 0.191 RESID 57 (T): 1.238 -0.369 ----- 1.131 -0.065 0.110 RESID 58 (F): 1.787 0.064 ----- 0.210 0.754 -1.055 RESID 59 (K): -0.775 -0.470 ----- -0.347 -0.681 -0.371 RESID 60 (K): 1.041 -0.078 ----- 0.016 -0.010 0.117 RESID 61 (E): 0.534 0.059 ----- -0.734 -1.437 0.017 RESID 62 (M): 1.590 0.018 ----- -0.810 -0.386 -0.386 RESID 63 (K): 0.734 -0.040 ----- -0.742 -0.366 -0.354 RESID 64 (A): 0.284 0.051 ----- -0.362 -0.323 -0.470 RESID 65 (K): 0.343 0.121 ----- -1.176 -0.388 -0.193 RESID 66 (E): -0.254 0.025 ----- -0.532 -1.844 -0.003 RESID 67 (A): ----- 0.193 ----- -0.508 -0.418 ----- RESID 68 (E): -0.002 -0.150 ----- -0.513 -1.504 -0.078 RESID 69 (L): -1.056 0.084 ----- -0.212 -0.321 0.307 RESID 70 (A): 1.335 0.162 ----- -0.170 -0.367 -0.447 RESID 71 (K): 0.012 0.099 ----- -1.031 -0.946 -0.640 RESID 72 (A): 1.081 0.045 ----- -0.466 -0.419 -0.072 RESID 73 (H): -0.359 0.229 ----- -2.557 -1.644 -0.152 RESID 74 (E): -0.421 0.022 ----- -0.953 -1.601 -0.360 RESID 75 (E): 3.246 0.080 ----- -1.052 -1.373 -0.152 RESID 76 (A): 0.521 -0.060 ----- 0.059 -1.015 -0.131 RESID 77 (V): 0.092 0.207 ----- -1.178 0.655 -0.188 RESID 78 (A): 4.635 -0.032 ----- -0.624 -0.167 0.155 RESID 79 (K): -1.249 0.003 ----- -1.112 0.301 -0.545 RESID 80 (M): -1.155 -0.169 ----- 1.975 0.492 -0.313 RESID 81 (T): -0.057 -0.036 ----- -0.136 0.581 1.125 RESID 82 (P): ----- -0.274 ----- 0.709 -0.202 ----- RESID 83 (E): -3.462 -0.146 ----- 0.590 -0.005 0.038 RESID 84 (A): 1.199 -0.007 ----- -0.081 0.475 -0.567 RESID 85 (K): 0.684 -0.226 ----- 0.883 0.700 0.859 RESID 86 (K): 1.136 -0.019 ----- 0.157 0.314 0.413 RESID 87 (A): -1.343 0.062 ----- -0.615 0.364 -0.595 RESID 88 (D): -2.109 -0.169 ----- -0.734 0.745 0.233 RESID 89 (A): -0.916 -0.054 ----- -0.145 -0.396 -0.169 RESID 90 (E): -1.240 -0.026 ----- -0.724 -1.102 -0.058 RESID 91 (L): 1.503 -0.001 ----- 0.125 -0.089 -0.047 RESID 92 (S): 1.330 -0.119 ----- 0.130 -0.296 0.085 RESID 93 (K): -0.062 -0.219 ----- -0.107 0.091 -0.428 RESID 94 (I): -2.305 -0.353 ----- 0.464 -0.038 -1.066 RESID 95 (A): -0.599 -0.499 ----- 1.173 -0.429 0.028 RESID 96 (E): -1.126 -0.061 ----- -2.487 -2.597 -0.172 RESID 97 (D): 2.234 -0.470 ----- 0.166 -2.340 -0.051 RESID 98 (D): 3.339 0.217 ----- -1.807 -1.907 -0.026 RESID 99 (S): 1.230 0.048 ----- 0.069 0.649 0.470 RESID 100 (L): -2.513 0.326 ----- -1.560 4.628 -0.271 RESID 101 (N): -0.045 -0.036 ----- -1.974 -1.357 0.729 RESID 102 (G): -3.809 ----- ----- 2.611 ----- -0.124 RESID 103 (I): 0.532 -0.014 ----- 2.197 0.962 -0.641 RESID 104 (Q): 1.865 0.121 ----- -0.822 -0.075 -0.189 RESID 105 (K): -0.970 -0.406 ----- 1.397 1.548 0.893 RESID 106 (A): ----- -0.122 ----- -3.460 1.424 ----- RESID 107 (Q): -1.022 0.542 ----- -4.156 0.202 0.116 RESID 108 (K): 0.536 -0.054 ----- -0.078 0.455 0.157 RESID 109 (I): 0.890 -0.177 ----- 0.842 1.407 0.183 RESID 110 (Q): 0.271 -0.080 ----- -0.107 -0.022 -0.315 RESID 111 (A): -1.852 -0.079 ----- -0.278 -0.398 -0.418 RESID 112 (I): 3.234 -0.138 ----- -0.530 0.200 -0.579 RESID 113 (Y): -0.959 -0.253 ----- 0.454 0.044 0.012 RESID 114 (K): 0.346 -0.075 ----- 0.872 0.263 -0.109 RESID 115 (T): -5.423 -0.013 ----- 0.643 0.803 -0.373 RESID 116 (L): -2.508 -0.209 ----- 0.383 -0.254 -0.132 RESID 117 (P): ----- -0.009 ----- 0.090 -0.454 ----- RESID 118 (Q): 5.300 -0.407 ----- ----- 0.250 0.179 RESID 119 (S): -2.874 -0.310 ----- -0.554 -0.635 0.178 RESID 120 (V): -0.023 -0.140 ----- 0.377 0.038 -0.748 RESID 121 (K): 0.289 -0.247 ----- 0.833 0.066 0.001 RESID 122 (D): -1.807 -0.080 ----- -0.745 -2.071 0.219 RESID 123 (E): 0.566 -0.081 ----- 0.540 0.988 -0.628 RESID 124 (L): 1.536 -0.766 ----- 0.723 -0.501 -0.055 RESID 125 (E): -2.389 0.004 ----- -1.485 -0.728 -0.341 RESID 126 (K): 0.806 -0.154 ----- 0.246 -0.783 -0.325 RESID 127 (G): -0.509 ----- ----- 0.328 ----- 0.151 RESID 128 (I): -1.243 -0.343 ----- 1.214 1.694 -0.330 RESID 129 (G): -0.337 ----- ----- -0.397 ----- -0.205 RESID 130 (P): ----- 0.049 ----- -0.212 0.383 ----- RESID 131 (A): -3.420 0.114 ----- -0.441 1.487 -0.090 RESID 132 (V): -2.779 -0.130 ----- -0.180 -0.639 -0.335 RESID 133 (P): ----- -0.320 ----- 0.762 -0.096 ----- DATA CS_STAT_INFO N RMS: 2.475 ppm Count: 118 Average Difference: 0.273 +/- 2.470 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 135 Average Difference: 0.066 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.188 ppm Count: 128 Average Difference: 0.087 +/- 1.189 ppm DATA CS_STAT_INFO CB RMS: 1.142 ppm Count: 123 Average Difference: 0.195 +/- 1.130 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 119 Average Difference: 0.116 +/- 0.514 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.560 4.560 4.863 -0.303 RESID 2 (D): CA 53.200 53.200 54.729 -1.529 RESID 2 (D): CB 39.400 39.400 41.808 -2.408 RESID 2 (D): H 8.195 8.195 8.780 -0.585 RESID 3 (T): N 116.354 116.354 115.237 1.117 RESID 3 (T): HA 4.304 4.304 4.758 -0.454 RESID 3 (T): CA 59.975 59.975 59.593 0.382 RESID 3 (T): CB 69.280 69.280 69.916 -0.636 RESID 3 (T): H 7.870 7.870 7.816 0.054 RESID 4 (P): HA 4.481 4.481 4.831 -0.350 RESID 4 (P): CA 61.363 61.363 61.908 -0.546 RESID 4 (P): CB 29.998 29.998 31.268 -1.270 RESID 8 (P): HA 4.116 4.116 3.682 0.434 RESID 8 (P): CA 65.392 65.392 62.124 3.268 RESID 8 (P): CB 31.976 31.976 31.450 0.526 RESID 9 (F): N 109.414 109.414 124.170 -14.756 RESID 9 (F): HA 4.486 4.486 4.010 0.476 RESID 9 (F): CA 57.754 57.754 60.330 -2.576 RESID 9 (F): CB 37.396 37.396 38.573 -1.177 RESID 9 (F): H 6.203 6.203 8.489 -2.286 RESID 10 (L): N 117.913 117.913 112.345 5.568 RESID 10 (L): HA 4.295 4.295 4.202 0.093 RESID 10 (L): CA 52.749 52.749 53.950 -1.200 RESID 10 (L): CB 42.361 42.361 40.657 1.704 RESID 10 (L): H 6.980 6.980 7.463 -0.483 RESID 11 (A): N 123.765 123.765 123.565 0.200 RESID 11 (A): HA 3.865 3.865 3.929 -0.064 RESID 11 (A): CA 54.417 54.417 53.165 1.252 RESID 11 (A): CB 17.938 17.938 18.512 -0.574 RESID 11 (A): H 6.998 6.998 7.448 -0.450 RESID 12 (G): N 112.408 112.408 108.291 4.117 RESID 12 (G): CA 45.234 45.234 44.675 0.559 RESID 12 (G): H 8.746 8.746 8.297 0.449 RESID 13 (A): N 123.861 123.861 123.635 0.226 RESID 13 (A): HA 4.579 4.579 4.995 -0.416 RESID 13 (A): CA 50.797 50.797 50.348 0.449 RESID 13 (A): CB 18.003 18.003 20.013 -2.010 RESID 13 (A): H 7.904 7.904 7.881 0.023 RESID 14 (P): HA 4.487 4.487 4.654 -0.167 RESID 14 (P): CA 62.432 62.432 62.154 0.279 RESID 14 (P): CB 32.436 32.436 32.588 -0.152 RESID 15 (Q): N 121.929 121.929 120.219 1.710 RESID 15 (Q): HA 3.934 3.934 3.987 -0.053 RESID 15 (Q): CA 59.199 59.199 60.347 -1.148 RESID 15 (Q): CB 28.505 28.505 28.229 0.276 RESID 15 (Q): H 8.878 8.878 8.825 0.053 RESID 16 (D): N 115.696 115.696 118.200 -2.504 RESID 16 (D): HA 4.284 4.284 4.458 -0.174 RESID 16 (D): CA 56.587 56.587 57.317 -0.730 RESID 16 (D): CB 38.294 38.294 40.415 -2.121 RESID 16 (D): H 8.952 8.952 8.669 0.283 RESID 17 (V): N 123.529 123.529 120.218 3.311 RESID 17 (V): HA 3.876 3.876 3.904 -0.028 RESID 17 (V): CA 65.943 65.943 65.705 0.238 RESID 17 (V): CB 31.636 31.636 32.202 -0.566 RESID 17 (V): H 7.339 7.339 7.584 -0.245 RESID 18 (V): N 119.813 119.813 121.245 -1.432 RESID 18 (V): HA 3.311 3.311 3.698 -0.387 RESID 18 (V): CA 67.455 67.455 67.295 0.160 RESID 18 (V): CB 31.677 31.677 31.359 0.318 RESID 18 (V): H 7.319 7.319 8.544 -1.225 RESID 19 (K): N 117.257 117.257 120.104 -2.847 RESID 19 (K): HA 4.031 4.031 4.131 -0.100 RESID 19 (K): CA 59.735 59.735 59.167 0.568 RESID 19 (K): CB 32.444 32.444 31.715 0.729 RESID 19 (K): H 8.527 8.527 8.302 0.225 RESID 20 (A): N 120.943 120.943 121.654 -0.711 RESID 20 (A): HA 3.961 3.961 3.972 -0.011 RESID 20 (A): CA 55.018 55.018 54.895 0.123 RESID 20 (A): CB 18.176 18.176 17.822 0.354 RESID 20 (A): H 7.436 7.436 7.461 -0.025 RESID 21 (F): N 121.447 121.447 119.772 1.675 RESID 21 (F): HA 2.814 2.814 3.954 -1.140 RESID 21 (F): CA 60.563 60.563 60.934 -0.372 RESID 21 (F): CB 37.747 37.747 38.830 -1.083 RESID 21 (F): H 7.709 7.709 8.402 -0.693 RESID 22 (F): N 115.993 115.993 119.407 -3.414 RESID 22 (F): HA 3.760 3.760 3.332 0.428 RESID 22 (F): CA 62.463 62.463 61.437 1.026 RESID 22 (F): CB 38.280 38.280 38.542 -0.262 RESID 22 (F): H 7.500 7.500 8.509 -1.009 RESID 23 (E): N 120.666 120.666 119.025 1.641 RESID 23 (E): HA 3.940 3.940 3.926 0.014 RESID 23 (E): CA 58.700 58.700 59.502 -0.802 RESID 23 (E): CB 28.070 28.070 29.498 -1.428 RESID 23 (E): H 8.306 8.306 8.328 -0.022 RESID 24 (L): N 124.143 124.143 121.204 2.939 RESID 24 (L): HA 3.725 3.725 3.955 -0.230 RESID 24 (L): CA 58.092 58.092 57.454 0.638 RESID 24 (L): CB 40.996 40.996 41.955 -0.959 RESID 24 (L): H 7.479 7.479 7.885 -0.406 RESID 25 (L): N 116.878 116.878 118.938 -2.060 RESID 25 (L): HA 3.522 3.522 3.919 -0.397 RESID 25 (L): CA 57.826 57.826 56.952 0.874 RESID 25 (L): CB 41.024 41.024 40.676 0.347 RESID 25 (L): H 7.347 7.347 8.107 -0.760 RESID 26 (K): N 118.460 118.460 117.972 0.488 RESID 26 (K): HA 3.961 3.961 3.985 -0.024 RESID 26 (K): CA 58.700 58.700 59.330 -0.630 RESID 26 (K): CB 32.151 32.151 32.097 0.054 RESID 26 (K): H 7.528 7.528 8.166 -0.638 RESID 27 (K): N 121.136 121.136 116.593 4.543 RESID 27 (K): HA 3.964 3.964 4.144 -0.180 RESID 27 (K): CA 58.842 58.842 58.329 0.513 RESID 27 (K): CB 31.953 31.953 32.075 -0.122 RESID 27 (K): H 8.122 8.122 7.877 0.245 RESID 28 (D): N 116.768 116.768 118.897 -2.129 RESID 28 (D): HA 4.622 4.622 4.886 -0.264 RESID 28 (D): CA 52.540 52.540 53.474 -0.934 RESID 28 (D): CB 37.756 37.756 40.892 -3.136 RESID 28 (D): H 7.786 7.786 7.694 0.092 RESID 29 (E): N 119.405 119.405 119.545 -0.140 RESID 29 (E): HA 4.052 4.052 4.145 -0.093 RESID 29 (E): CA 59.400 59.400 58.588 0.812 RESID 29 (E): CB 28.547 28.547 29.696 -1.149 RESID 29 (E): H 7.231 7.231 7.713 -0.482 RESID 30 (T): N 105.811 105.811 108.588 -2.777 RESID 30 (T): HA 4.421 4.421 4.447 -0.026 RESID 30 (T): CA 61.089 61.089 61.654 -0.565 RESID 30 (T): CB 68.781 68.781 69.372 -0.591 RESID 30 (T): H 7.894 7.894 7.856 0.038 RESID 31 (K): N 122.194 122.194 122.669 -0.475 RESID 31 (K): HA 4.485 4.485 4.337 0.148 RESID 31 (K): CA 56.190 56.190 55.945 0.245 RESID 31 (K): CB 34.060 34.060 33.267 0.793 RESID 31 (K): H 7.650 7.650 7.586 0.064 RESID 32 (T): N 109.072 109.072 113.983 -4.911 RESID 32 (T): HA 4.233 4.233 4.640 -0.407 RESID 32 (T): CA 60.798 60.798 60.576 0.222 RESID 32 (T): CB 70.446 70.446 71.731 -1.285 RESID 32 (T): H 7.787 7.787 8.075 -0.288 RESID 33 (D): N 120.385 120.385 122.153 -1.768 RESID 33 (D): HA 4.594 4.594 4.548 0.046 RESID 33 (D): CA 58.770 58.770 60.146 -1.376 RESID 33 (D): CB 37.192 37.192 39.260 -2.068 RESID 33 (D): H 9.280 9.280 8.919 0.361 RESID 34 (P): HA 4.268 4.268 4.447 -0.179 RESID 34 (P): CA 65.956 65.956 65.896 0.060 RESID 34 (P): CB 31.185 31.185 31.335 -0.150 RESID 35 (E): N 116.576 116.576 119.201 -2.625 RESID 35 (E): HA 3.936 3.936 4.057 -0.121 RESID 35 (E): CA 58.500 58.500 59.559 -1.058 RESID 35 (E): CB 29.201 29.201 29.061 0.141 RESID 35 (E): H 7.019 7.019 8.331 -1.312 RESID 36 (I): N 122.127 122.127 119.550 2.577 RESID 36 (I): HA 3.606 3.606 3.665 -0.059 RESID 36 (I): CA 65.649 65.649 65.713 -0.063 RESID 36 (I): CB 38.181 38.181 38.260 -0.079 RESID 36 (I): H 8.369 8.369 8.535 -0.166 RESID 37 (E): N 117.968 117.968 119.746 -1.778 RESID 37 (E): HA 3.924 3.924 3.118 0.806 RESID 37 (E): CA 59.520 59.520 58.999 0.521 RESID 37 (E): CB 28.326 28.326 28.430 -0.103 RESID 37 (E): H 8.353 8.353 8.079 0.274 RESID 38 (K): N 118.828 118.828 119.348 -0.520 RESID 38 (K): HA 4.094 4.094 3.810 0.284 RESID 38 (K): CA 59.700 59.700 59.468 0.232 RESID 38 (K): CB 32.180 32.180 31.988 0.192 RESID 38 (K): H 7.520 7.520 7.984 -0.464 RESID 39 (D): N 120.922 120.922 119.716 1.206 RESID 39 (D): HA 4.447 4.447 4.391 0.056 RESID 39 (D): CA 56.500 56.500 57.316 -0.816 RESID 39 (D): CB 38.908 38.908 40.849 -1.941 RESID 39 (D): H 7.848 7.848 7.617 0.231 RESID 40 (L): N 123.185 123.185 119.713 3.472 RESID 40 (L): HA 4.148 4.148 4.244 -0.096 RESID 40 (L): CA 58.298 58.298 58.267 0.032 RESID 40 (L): CB 42.370 42.370 41.189 1.181 RESID 40 (L): H 8.976 8.976 8.066 0.910 RESID 41 (D): N 119.246 119.246 119.134 0.112 RESID 41 (D): HA 4.227 4.227 3.994 0.233 RESID 41 (D): CA 56.998 56.998 57.122 -0.124 RESID 41 (D): CB 39.586 39.586 40.233 -0.647 RESID 41 (D): H 8.611 8.611 7.729 0.882 RESID 42 (A): N 119.387 119.387 121.964 -2.577 RESID 42 (A): HA 4.066 4.066 3.969 0.097 RESID 42 (A): CA 54.622 54.622 54.880 -0.258 RESID 42 (A): CB 18.006 18.006 18.023 -0.017 RESID 42 (A): H 7.614 7.614 7.845 -0.231 RESID 43 (W): N 120.382 120.382 116.084 4.298 RESID 43 (W): HA 4.227 4.227 4.472 -0.245 RESID 43 (W): CA 61.613 61.613 57.480 4.133 RESID 43 (W): CB 28.230 28.230 29.269 -1.039 RESID 43 (W): H 8.121 8.121 7.456 0.665 RESID 44 (V): N 120.028 120.028 123.077 -3.049 RESID 44 (V): HA 2.863 2.863 2.781 0.082 RESID 44 (V): CA 65.694 65.694 65.799 -0.105 RESID 44 (V): CB 30.825 30.825 30.626 0.199 RESID 44 (V): H 9.040 9.040 7.429 1.611 RESID 45 (D): N 118.438 118.438 118.788 -0.350 RESID 45 (D): HA 4.319 4.319 4.380 -0.061 RESID 45 (D): CA 56.000 56.000 56.367 -0.367 RESID 45 (D): CB 38.500 38.500 40.829 -2.329 RESID 45 (D): H 7.485 7.485 8.206 -0.721 RESID 46 (T): N 110.299 110.299 113.683 -3.384 RESID 46 (T): HA 4.180 4.180 4.233 -0.053 RESID 46 (T): CA 63.252 63.252 63.622 -0.370 RESID 46 (T): CB 70.112 70.112 69.529 0.583 RESID 46 (T): H 7.580 7.580 7.590 -0.010 RESID 47 (L): N 120.158 120.158 121.898 -1.740 RESID 47 (L): HA 3.838 3.838 4.160 -0.322 RESID 47 (L): CA 55.604 55.604 56.229 -0.625 RESID 47 (L): CB 43.115 43.115 42.512 0.603 RESID 47 (L): H 7.022 7.022 7.488 -0.466 RESID 48 (G): N 104.927 104.927 106.433 -1.506 RESID 48 (G): CA 44.500 44.500 45.179 -0.679 RESID 48 (G): H 7.667 7.667 7.772 -0.105 RESID 49 (G): N 108.141 108.141 108.997 -0.856 RESID 49 (G): CA 46.819 46.819 44.280 2.539 RESID 49 (G): H 8.533 8.533 8.082 0.451 RESID 50 (D): N 122.133 122.133 117.334 4.799 RESID 50 (D): HA 4.821 4.821 4.209 0.612 RESID 50 (D): CA 52.962 52.962 55.559 -2.597 RESID 50 (D): CB 39.400 39.400 40.424 -1.024 RESID 50 (D): H 8.335 8.335 8.346 -0.011 RESID 51 (Y): N 116.727 116.727 118.118 -1.391 RESID 51 (Y): HA 4.026 4.026 3.955 0.071 RESID 51 (Y): CA 62.982 62.982 60.399 2.583 RESID 51 (Y): CB 38.425 38.425 37.187 1.238 RESID 51 (Y): H 7.307 7.307 7.976 -0.669 RESID 52 (K): N 119.945 119.945 119.942 0.003 RESID 52 (K): HA 3.881 3.881 4.066 -0.185 RESID 52 (K): CA 60.138 60.138 59.149 0.989 RESID 52 (K): CB 32.016 32.016 31.280 0.736 RESID 52 (K): H 8.370 8.370 8.136 0.234 RESID 53 (A): N 121.977 121.977 121.988 -0.011 RESID 53 (A): HA 4.098 4.098 4.401 -0.303 RESID 53 (A): CA 55.203 55.203 54.568 0.635 RESID 53 (A): CB 17.795 17.795 18.425 -0.630 RESID 53 (A): H 7.913 7.913 7.812 0.101 RESID 54 (K): N 117.600 117.600 119.934 -2.334 RESID 54 (K): HA 4.075 4.075 4.000 0.075 RESID 54 (K): CA 59.428 59.428 59.383 0.045 RESID 54 (K): CB 33.451 33.451 32.069 1.382 RESID 54 (K): H 7.963 7.963 7.747 0.216 RESID 55 (F): N 123.083 123.083 121.054 2.029 RESID 55 (F): HA 3.917 3.917 4.582 -0.665 RESID 55 (F): CA 60.008 60.008 60.269 -0.261 RESID 55 (F): CB 39.665 39.665 39.104 0.561 RESID 55 (F): H 8.967 8.967 8.348 0.619 RESID 56 (E): N 118.603 118.603 118.548 0.055 RESID 56 (E): HA 3.705 3.705 3.600 0.105 RESID 56 (E): CA 58.898 58.898 59.434 -0.536 RESID 56 (E): CB 27.915 27.915 29.090 -1.175 RESID 56 (E): H 8.514 8.514 8.374 0.140 RESID 57 (T): N 117.055 117.055 115.688 1.367 RESID 57 (T): HA 3.803 3.803 4.096 -0.293 RESID 57 (T): CA 66.912 66.912 65.653 1.259 RESID 57 (T): CB 68.800 68.800 68.740 0.060 RESID 57 (T): H 7.997 7.997 7.824 0.173 RESID 58 (F): N 123.608 123.608 122.329 1.279 RESID 58 (F): HA 4.310 4.310 4.241 0.069 RESID 58 (F): CA 60.800 60.800 62.471 -1.671 RESID 58 (F): CB 38.994 38.994 38.963 0.031 RESID 58 (F): H 7.898 7.898 8.767 -0.869 RESID 59 (K): N 119.410 119.410 120.287 -0.877 RESID 59 (K): HA 3.411 3.411 3.911 -0.500 RESID 59 (K): CA 59.959 59.959 60.041 -0.082 RESID 59 (K): CB 31.609 31.609 32.328 -0.719 RESID 59 (K): H 8.337 8.337 8.575 -0.238 RESID 60 (K): N 119.497 119.497 117.545 1.952 RESID 60 (K): HA 3.837 3.837 3.957 -0.120 RESID 60 (K): CA 59.698 59.698 59.287 0.411 RESID 60 (K): CB 32.297 32.297 31.906 0.391 RESID 60 (K): H 7.612 7.612 7.543 0.069 RESID 61 (E): N 120.540 120.540 120.878 -0.338 RESID 61 (E): HA 3.998 3.998 3.928 0.070 RESID 61 (E): CA 58.700 58.700 59.509 -0.809 RESID 61 (E): CB 28.053 28.053 29.480 -1.427 RESID 61 (E): H 8.071 8.071 7.965 0.106 RESID 62 (M): N 121.290 121.290 118.315 2.975 RESID 62 (M): HA 4.097 4.097 4.236 -0.139 RESID 62 (M): CA 57.200 57.200 57.050 0.150 RESID 62 (M): CB 31.803 31.803 31.561 0.242 RESID 62 (M): H 8.133 8.133 8.510 -0.377 RESID 63 (K): N 120.378 120.378 120.548 -0.170 RESID 63 (K): HA 3.945 3.945 4.006 -0.061 RESID 63 (K): CA 59.000 59.000 59.783 -0.783 RESID 63 (K): CB 32.010 32.010 32.485 -0.475 RESID 63 (K): H 7.842 7.842 8.353 -0.511 RESID 64 (A): N 122.025 122.025 122.183 -0.158 RESID 64 (A): HA 4.140 4.140 4.111 0.029 RESID 64 (A): CA 54.860 54.860 55.256 -0.396 RESID 64 (A): CB 17.803 17.803 18.177 -0.374 RESID 64 (A): H 7.664 7.664 8.120 -0.456 RESID 65 (K): N 119.948 119.948 118.948 1.000 RESID 65 (K): HA 3.999 3.999 3.960 0.039 RESID 65 (K): CA 58.722 58.722 59.533 -0.811 RESID 65 (K): CB 31.998 31.998 32.199 -0.201 RESID 65 (K): H 7.982 7.982 8.105 -0.123 RESID 66 (E): N 118.632 118.632 119.010 -0.378 RESID 66 (E): HA 4.034 4.034 4.001 0.033 RESID 66 (E): CA 58.922 58.922 59.526 -0.604 RESID 66 (E): CB 27.846 27.846 29.667 -1.821 RESID 66 (E): H 8.261 8.261 8.303 -0.042 RESID 67 (A): HA 4.181 4.181 3.986 0.195 RESID 67 (A): CA 54.887 54.887 55.329 -0.442 RESID 67 (A): CB 17.858 17.858 18.218 -0.360 RESID 68 (E): N 119.398 119.398 119.170 0.228 RESID 68 (E): HA 3.911 3.911 4.031 -0.120 RESID 68 (E): CA 58.632 58.632 59.523 -0.891 RESID 68 (E): CB 28.262 28.262 29.532 -1.270 RESID 68 (E): H 7.829 7.829 7.980 -0.151 RESID 69 (L): N 119.871 119.871 120.602 -0.731 RESID 69 (L): HA 4.038 4.038 3.912 0.126 RESID 69 (L): CA 58.087 58.087 58.264 -0.177 RESID 69 (L): CB 41.580 41.580 41.471 0.109 RESID 69 (L): H 8.428 8.428 8.332 0.096 RESID 70 (A): N 122.464 122.464 121.655 0.809 RESID 70 (A): HA 4.160 4.160 3.902 0.258 RESID 70 (A): CA 54.831 54.831 55.084 -0.253 RESID 70 (A): CB 18.000 18.000 18.180 -0.180 RESID 70 (A): H 8.091 8.091 8.427 -0.336 RESID 71 (K): N 119.708 119.708 119.458 0.250 RESID 71 (K): HA 4.087 4.087 3.982 0.105 RESID 71 (K): CA 58.836 58.836 59.934 -1.098 RESID 71 (K): CB 31.610 31.610 32.478 -0.868 RESID 71 (K): H 7.674 7.674 8.206 -0.532 RESID 72 (A): N 122.287 122.287 121.307 0.980 RESID 72 (A): HA 4.131 4.131 4.090 0.041 RESID 72 (A): CA 54.745 54.745 55.222 -0.477 RESID 72 (A): CB 17.735 17.735 18.102 -0.367 RESID 72 (A): H 7.902 7.902 8.056 -0.154 RESID 73 (H): N 118.207 118.207 118.043 0.164 RESID 73 (H): HA 4.393 4.393 4.127 0.266 RESID 73 (H): CA 58.011 58.011 59.763 -1.752 RESID 73 (H): CB 28.480 28.480 29.840 -1.360 RESID 73 (H): H 8.458 8.458 8.543 -0.085 RESID 74 (E): N 119.264 119.264 119.677 -0.413 RESID 74 (E): HA 3.906 3.906 3.902 0.004 RESID 74 (E): CA 58.828 58.828 59.998 -1.170 RESID 74 (E): CB 27.939 27.939 29.307 -1.368 RESID 74 (E): H 8.226 8.226 8.720 -0.494 RESID 75 (E): N 122.303 122.303 119.002 3.301 RESID 75 (E): HA 4.083 4.083 4.068 0.015 RESID 75 (E): CA 58.251 58.251 59.203 -0.952 RESID 75 (E): CB 28.219 28.219 29.596 -1.377 RESID 75 (E): H 7.919 7.919 7.973 -0.054 RESID 76 (A): N 121.624 121.624 120.892 0.732 RESID 76 (A): HA 3.997 3.997 4.088 -0.091 RESID 76 (A): CA 54.697 54.697 54.757 -0.060 RESID 76 (A): CB 17.587 17.587 18.780 -1.193 RESID 76 (A): H 7.671 7.671 7.777 -0.106 RESID 77 (V): N 119.173 119.173 119.142 0.031 RESID 77 (V): HA 3.804 3.804 3.714 0.090 RESID 77 (V): CA 64.432 64.432 65.103 -0.671 RESID 77 (V): CB 32.372 32.372 30.898 1.474 RESID 77 (V): H 8.045 8.045 8.405 -0.360 RESID 78 (A): N 126.902 126.902 123.333 3.569 RESID 78 (A): HA 4.044 4.044 4.115 -0.071 RESID 78 (A): CA 54.153 54.153 54.725 -0.572 RESID 78 (A): CB 18.323 18.323 18.555 -0.232 RESID 78 (A): H 8.138 8.138 8.261 -0.123 RESID 79 (K): N 114.908 114.908 115.632 -0.724 RESID 79 (K): HA 4.313 4.313 4.396 -0.083 RESID 79 (K): CA 55.600 55.600 56.008 -0.408 RESID 79 (K): CB 32.718 32.718 32.938 -0.220 RESID 79 (K): H 7.198 7.198 7.750 -0.552 RESID 80 (M): N 120.096 120.096 121.340 -1.244 RESID 80 (M): HA 4.418 4.418 4.642 -0.224 RESID 80 (M): CA 56.500 56.500 54.514 1.986 RESID 80 (M): CB 33.887 33.887 33.338 0.549 RESID 80 (M): H 7.541 7.541 7.922 -0.381 RESID 81 (T): N 113.534 113.534 113.358 0.176 RESID 81 (T): HA 4.346 4.346 4.443 -0.097 RESID 81 (T): CA 61.327 61.327 60.969 0.358 RESID 81 (T): CB 68.579 68.579 67.897 0.682 RESID 81 (T): H 9.290 9.290 8.144 1.146 RESID 82 (P): HA 4.052 4.052 4.321 -0.269 RESID 82 (P): CA 65.940 65.940 65.436 0.505 RESID 82 (P): CB 31.828 31.828 31.948 -0.120 RESID 83 (E): N 116.084 116.084 119.989 -3.905 RESID 83 (E): HA 3.967 3.967 4.165 -0.198 RESID 83 (E): CA 59.600 59.600 59.345 0.255 RESID 83 (E): CB 28.316 28.316 28.003 0.313 RESID 83 (E): H 8.662 8.662 8.827 -0.165 RESID 84 (A): N 124.175 124.175 121.958 2.217 RESID 84 (A): HA 4.057 4.057 4.029 0.028 RESID 84 (A): CA 55.000 55.000 55.035 -0.035 RESID 84 (A): CB 18.595 18.595 18.118 0.477 RESID 84 (A): H 7.695 7.695 8.219 -0.524 RESID 85 (K): N 118.796 118.796 118.742 0.054 RESID 85 (K): HA 3.760 3.760 3.977 -0.217 RESID 85 (K): CA 60.277 60.277 59.389 0.888 RESID 85 (K): CB 32.764 32.764 32.086 0.678 RESID 85 (K): H 8.529 8.529 7.606 0.923 RESID 86 (K): N 119.995 119.995 118.949 1.046 RESID 86 (K): HA 4.003 4.003 3.998 0.005 RESID 86 (K): CA 59.200 59.200 59.449 -0.249 RESID 86 (K): CB 32.356 32.356 32.281 0.075 RESID 86 (K): H 7.835 7.835 7.506 0.329 RESID 87 (A): N 121.918 121.918 123.098 -1.180 RESID 87 (A): HA 4.089 4.089 3.979 0.110 RESID 87 (A): CA 54.663 54.663 55.408 -0.745 RESID 87 (A): CB 18.759 18.759 18.204 0.555 RESID 87 (A): H 7.564 7.564 8.094 -0.530 RESID 88 (D): N 116.921 116.921 118.499 -1.578 RESID 88 (D): HA 4.187 4.187 4.426 -0.239 RESID 88 (D): CA 57.581 57.581 57.351 0.230 RESID 88 (D): CB 41.453 41.453 41.118 0.335 RESID 88 (D): H 8.819 8.819 8.449 0.370 RESID 89 (A): N 122.006 122.006 122.872 -0.866 RESID 89 (A): HA 4.066 4.066 4.047 0.019 RESID 89 (A): CA 55.187 55.187 55.446 -0.259 RESID 89 (A): CB 17.760 17.760 18.011 -0.251 RESID 89 (A): H 7.993 7.993 8.286 -0.293 RESID 90 (E): N 118.271 118.271 119.829 -1.558 RESID 90 (E): HA 4.009 4.009 4.007 0.002 RESID 90 (E): CA 58.693 58.693 59.399 -0.706 RESID 90 (E): CB 28.499 28.499 29.541 -1.042 RESID 90 (E): H 7.748 7.748 7.969 -0.221 RESID 91 (L): N 120.597 120.597 119.246 1.351 RESID 91 (L): HA 3.963 3.963 3.996 -0.033 RESID 91 (L): CA 58.115 58.115 58.365 -0.250 RESID 91 (L): CB 41.618 41.618 41.689 -0.071 RESID 91 (L): H 8.433 8.433 8.490 -0.057 RESID 92 (S): N 115.986 115.986 114.587 1.399 RESID 92 (S): HA 4.029 4.029 4.130 -0.101 RESID 92 (S): CA 61.657 61.657 62.257 -0.600 RESID 92 (S): CB 62.726 62.726 63.058 -0.332 RESID 92 (S): H 8.553 8.553 8.182 0.371 RESID 93 (K): N 120.638 120.638 120.970 -0.332 RESID 93 (K): HA 3.854 3.854 4.045 -0.191 RESID 93 (K): CA 59.000 59.000 58.962 0.038 RESID 93 (K): CB 32.243 32.243 32.224 0.019 RESID 93 (K): H 7.466 7.466 7.966 -0.500 RESID 94 (I): N 118.236 118.236 120.700 -2.464 RESID 94 (I): HA 3.733 3.733 4.098 -0.365 RESID 94 (I): CA 63.836 63.836 62.974 0.862 RESID 94 (I): CB 38.142 38.142 38.197 -0.055 RESID 94 (I): H 7.157 7.157 8.212 -1.055 RESID 95 (A): N 119.817 119.817 120.094 -0.277 RESID 95 (A): HA 3.812 3.812 4.300 -0.488 RESID 95 (A): CA 55.322 55.322 54.300 1.022 RESID 95 (A): CB 18.397 18.397 19.272 -0.875 RESID 95 (A): H 7.829 7.829 7.753 0.076 RESID 96 (E): N 113.237 113.237 112.698 0.539 RESID 96 (E): HA 4.269 4.269 4.326 -0.057 RESID 96 (E): CA 54.700 54.700 56.076 -1.376 RESID 96 (E): CB 28.568 28.568 31.201 -2.633 RESID 96 (E): H 7.550 7.550 7.611 -0.061 RESID 97 (D): N 120.540 120.540 119.536 1.004 RESID 97 (D): HA 4.432 4.432 4.820 -0.388 RESID 97 (D): CA 54.130 54.130 53.920 0.210 RESID 97 (D): CB 39.731 39.731 42.241 -2.510 RESID 97 (D): H 7.272 7.272 7.611 -0.339 RESID 98 (D): N 125.783 125.783 123.589 2.194 RESID 98 (D): HA 4.657 4.657 4.506 0.151 RESID 98 (D): CA 54.640 54.640 56.131 -1.491 RESID 98 (D): CB 39.220 39.220 41.020 -1.800 RESID 98 (D): H 8.542 8.542 8.566 -0.024 RESID 99 (S): N 115.044 115.044 113.841 1.203 RESID 99 (S): HA 4.401 4.401 4.411 -0.010 RESID 99 (S): CA 59.404 59.404 59.748 -0.344 RESID 99 (S): CB 64.033 64.033 63.613 0.420 RESID 99 (S): H 8.799 8.799 7.903 0.896 RESID 100 (L): N 121.409 121.409 123.476 -2.067 RESID 100 (L): HA 4.652 4.652 4.460 0.192 RESID 100 (L): CA 52.837 52.837 53.964 -1.127 RESID 100 (L): CB 45.132 45.132 40.827 4.305 RESID 100 (L): H 7.105 7.105 7.274 -0.169 RESID 101 (N): N 121.800 121.800 121.390 0.410 RESID 101 (N): HA 4.701 4.701 4.791 -0.090 RESID 101 (N): CA 51.205 51.205 52.981 -1.776 RESID 101 (N): CB 38.435 38.435 39.400 -0.965 RESID 101 (N): H 8.632 8.632 8.230 0.402 RESID 102 (G): N 105.125 105.125 110.715 -5.590 RESID 102 (G): CA 48.004 48.004 45.031 2.973 RESID 102 (G): H 8.687 8.687 8.487 0.200 RESID 103 (I): N 123.494 123.494 124.817 -1.323 RESID 103 (I): HA 3.824 3.824 3.870 -0.046 RESID 103 (I): CA 64.189 64.189 62.499 1.690 RESID 103 (I): CB 38.158 38.158 37.268 0.890 RESID 103 (I): H 7.677 7.677 8.293 -0.616 RESID 104 (Q): N 120.535 120.535 118.737 1.798 RESID 104 (Q): HA 4.018 4.018 3.871 0.147 RESID 104 (Q): CA 58.376 58.376 59.441 -1.065 RESID 104 (Q): CB 28.031 28.031 28.062 -0.031 RESID 104 (Q): H 8.428 8.428 8.633 -0.205 RESID 105 (K): N 118.211 118.211 118.886 -0.675 RESID 105 (K): HA 3.615 3.615 4.034 -0.419 RESID 105 (K): CA 60.525 60.525 59.162 1.363 RESID 105 (K): CB 33.527 33.527 32.030 1.497 RESID 105 (K): H 8.563 8.563 7.764 0.799 RESID 106 (A): HA 3.940 3.940 4.072 -0.132 RESID 106 (A): CA 51.537 51.537 54.967 -3.430 RESID 106 (A): CB 19.300 19.300 17.896 1.404 RESID 107 (Q): N 117.717 117.717 119.029 -1.312 RESID 107 (Q): HA 4.556 4.556 3.977 0.579 RESID 107 (Q): CA 55.000 55.000 59.147 -4.147 RESID 107 (Q): CB 28.769 28.769 28.321 0.448 RESID 107 (Q): H 8.666 8.666 8.643 0.023 RESID 108 (K): N 120.998 120.998 119.945 1.053 RESID 108 (K): HA 3.994 3.994 3.973 0.021 RESID 108 (K): CA 59.519 59.519 60.161 -0.642 RESID 108 (K): CB 32.635 32.635 32.341 0.294 RESID 108 (K): H 8.065 8.065 7.915 0.150 RESID 109 (I): N 120.913 120.913 119.615 1.298 RESID 109 (I): HA 3.493 3.493 3.721 -0.228 RESID 109 (I): CA 65.669 65.669 64.083 1.586 RESID 109 (I): CB 38.153 38.153 36.452 1.701 RESID 109 (I): H 8.560 8.560 8.108 0.452 RESID 110 (Q): N 118.820 118.820 118.936 -0.116 RESID 110 (Q): HA 3.993 3.993 4.033 -0.040 RESID 110 (Q): CA 58.900 58.900 59.041 -0.141 RESID 110 (Q): CB 28.128 28.128 28.339 -0.211 RESID 110 (Q): H 8.130 8.130 8.343 -0.213 RESID 111 (A): N 120.358 120.358 122.189 -1.831 RESID 111 (A): HA 4.031 4.031 4.086 -0.055 RESID 111 (A): CA 54.800 54.800 55.059 -0.259 RESID 111 (A): CB 17.970 17.970 18.707 -0.737 RESID 111 (A): H 7.655 7.655 8.380 -0.725 RESID 112 (I): N 117.936 117.936 115.509 2.427 RESID 112 (I): HA 3.730 3.730 3.849 -0.119 RESID 112 (I): CA 63.853 63.853 64.096 -0.242 RESID 112 (I): CB 38.161 38.161 37.608 0.553 RESID 112 (I): H 7.486 7.486 8.062 -0.576 RESID 113 (Y): N 121.429 121.429 122.217 -0.788 RESID 113 (Y): HA 3.887 3.887 4.183 -0.296 RESID 113 (Y): CA 62.354 62.354 61.674 0.680 RESID 113 (Y): CB 38.513 38.513 38.633 -0.120 RESID 113 (Y): H 8.601 8.601 8.393 0.208 RESID 114 (K): N 115.456 115.456 117.920 -2.464 RESID 114 (K): HA 4.048 4.048 4.202 -0.154 RESID 114 (K): CA 58.800 58.800 58.130 0.670 RESID 114 (K): CB 32.601 32.601 32.520 0.081 RESID 114 (K): H 7.882 7.882 8.182 -0.300 RESID 115 (T): N 106.935 106.935 113.888 -6.953 RESID 115 (T): HA 4.338 4.338 4.444 -0.106 RESID 115 (T): CA 61.624 61.624 60.489 1.135 RESID 115 (T): CB 70.127 70.127 69.208 0.919 RESID 115 (T): H 7.450 7.450 7.486 -0.036 RESID 116 (L): N 123.049 123.049 122.532 0.517 RESID 116 (L): HA 4.498 4.498 4.385 0.113 RESID 116 (L): CA 52.733 52.733 52.956 -0.223 RESID 116 (L): CB 41.762 41.762 40.120 1.642 RESID 116 (L): H 7.238 7.238 7.289 -0.051 RESID 117 (P): HA 4.482 4.482 4.520 -0.038 RESID 117 (P): CA 62.190 62.190 62.509 -0.319 RESID 117 (P): CB 32.454 32.454 32.254 0.200 RESID 118 (Q): N 124.699 124.699 126.566 -1.867 RESID 118 (Q): HA 3.599 3.599 3.845 -0.246 RESID 118 (Q): CB 28.200 28.200 28.093 0.107 RESID 118 (Q): H 8.997 8.997 8.834 0.163 RESID 119 (S): N 112.132 112.132 114.004 -1.872 RESID 119 (S): HA 3.870 3.870 4.124 -0.254 RESID 119 (S): CA 61.300 61.300 61.262 0.038 RESID 119 (S): CB 61.791 61.791 62.290 -0.499 RESID 119 (S): H 8.756 8.756 8.442 0.314 RESID 120 (V): N 123.339 123.339 123.077 0.262 RESID 120 (V): HA 3.823 3.823 3.698 0.125 RESID 120 (V): CA 65.403 65.403 65.587 -0.184 RESID 120 (V): CB 31.735 31.735 31.622 0.113 RESID 120 (V): H 6.866 6.866 7.510 -0.644 RESID 121 (K): N 120.053 120.053 119.905 0.148 RESID 121 (K): HA 3.655 3.655 3.899 -0.244 RESID 121 (K): CA 61.064 61.064 60.571 0.493 RESID 121 (K): CB 31.951 31.951 32.078 -0.127 RESID 121 (K): H 7.805 7.805 7.550 0.255 RESID 122 (D): N 117.269 117.269 119.427 -2.158 RESID 122 (D): HA 4.295 4.295 4.371 -0.076 RESID 122 (D): CA 56.694 56.694 58.175 -1.481 RESID 122 (D): CB 39.047 39.047 40.910 -1.863 RESID 122 (D): H 8.520 8.520 8.397 0.123 RESID 123 (E): N 119.790 119.790 119.571 0.219 RESID 123 (E): HA 3.988 3.988 4.093 -0.105 RESID 123 (E): CA 59.663 59.663 58.987 0.676 RESID 123 (E): CB 30.790 30.790 29.901 0.889 RESID 123 (E): H 7.499 7.499 8.319 -0.820 RESID 124 (L): N 118.211 118.211 116.970 1.241 RESID 124 (L): HA 3.993 3.993 4.462 -0.469 RESID 124 (L): CA 57.210 57.210 56.769 0.441 RESID 124 (L): CB 41.597 41.597 41.889 -0.291 RESID 124 (L): H 8.020 8.020 8.114 -0.094 RESID 125 (E): N 117.899 117.899 119.869 -1.970 RESID 125 (E): HA 4.018 4.018 4.033 -0.015 RESID 125 (E): CA 57.727 57.727 59.098 -1.371 RESID 125 (E): CB 28.412 28.412 29.336 -0.924 RESID 125 (E): H 8.060 8.060 8.209 -0.149 RESID 126 (K): N 118.123 118.123 118.113 0.010 RESID 126 (K): HA 4.101 4.101 4.225 -0.124 RESID 126 (K): CA 57.453 57.453 57.190 0.263 RESID 126 (K): CB 32.551 32.551 32.952 -0.401 RESID 126 (K): H 7.657 7.657 8.116 -0.459 RESID 127 (G): N 106.728 106.728 107.638 -0.910 RESID 127 (G): CA 45.447 45.447 46.660 -1.214 RESID 127 (G): H 7.880 7.880 7.528 0.352 RESID 128 (I): N 117.946 117.946 119.997 -2.051 RESID 128 (I): HA 4.106 4.106 4.292 -0.186 RESID 128 (I): CA 61.075 61.075 58.654 2.421 RESID 128 (I): CB 38.968 38.968 36.562 2.406 RESID 128 (I): H 7.816 7.816 8.119 -0.303 RESID 129 (G): N 111.473 111.473 113.121 -1.648 RESID 129 (G): CA 44.442 44.442 44.738 -0.296 RESID 129 (G): H 7.950 7.950 8.372 -0.422 RESID 130 (P): HA 4.283 4.283 4.275 0.008 RESID 130 (P): CA 62.850 62.850 62.697 0.152 RESID 130 (P): CB 31.610 31.610 32.532 -0.922 RESID 131 (A): N 123.923 123.923 125.077 -1.154 RESID 131 (A): HA 4.163 4.163 4.219 -0.056 RESID 131 (A): CA 52.313 52.313 52.368 -0.055 RESID 131 (A): CB 19.000 19.000 19.195 -0.195 RESID 131 (A): H 8.198 8.198 8.091 0.107 RESID 132 (V): N 119.517 119.517 123.133 -3.616 RESID 132 (V): HA 4.269 4.269 4.355 -0.086 RESID 132 (V): CA 59.423 59.423 61.240 -1.817 RESID 132 (V): CB 32.560 32.560 31.219 1.341 RESID 132 (V): H 7.825 7.825 8.377 -0.552 RESID 133 (P): HA 4.275 4.275 4.413 -0.138 RESID 133 (P): CA 63.262 63.262 63.413 -0.151 RESID 133 (P): CB 31.829 31.829 32.311 -0.482 N HA C CA CB H RESID 3 (T): 1.117 -0.454 ----- 0.382 -0.636 0.054 RESID 4 (P): ----- -0.350 ----- -0.546 -1.270 ----- RESID 8 (P): ----- 0.434 ----- 3.268 0.526 ----- RESID 9 (F): -14.756 0.476 ----- -2.576 -1.177 -2.286 RESID 10 (L): 5.568 0.093 ----- -1.200 1.704 -0.483 RESID 11 (A): 0.200 -0.064 ----- 1.252 -0.574 -0.450 RESID 12 (G): 4.117 ----- ----- 0.559 ----- 0.449 RESID 13 (A): 0.226 -0.416 ----- 0.449 -2.010 0.023 RESID 14 (P): ----- -0.167 ----- 0.279 -0.152 ----- RESID 15 (Q): 1.710 -0.053 ----- -1.148 0.276 0.053 RESID 16 (D): -2.504 -0.174 ----- -0.730 -2.121 0.283 RESID 17 (V): 3.311 -0.028 ----- 0.238 -0.566 -0.245 RESID 18 (V): -1.432 -0.387 ----- 0.160 0.318 -1.225 RESID 19 (K): -2.847 -0.100 ----- 0.568 0.729 0.225 RESID 20 (A): -0.711 -0.011 ----- 0.123 0.354 -0.025 RESID 21 (F): 1.675 -1.140 ----- -0.372 -1.083 -0.693 RESID 22 (F): -3.414 0.428 ----- 1.026 -0.262 -1.009 RESID 23 (E): 1.641 0.014 ----- -0.802 -1.428 -0.022 RESID 24 (L): 2.939 -0.230 ----- 0.638 -0.959 -0.406 RESID 25 (L): -2.060 -0.397 ----- 0.874 0.347 -0.760 RESID 26 (K): 0.488 -0.024 ----- -0.630 0.054 -0.638 RESID 27 (K): 4.543 -0.180 ----- 0.513 -0.122 0.245 RESID 28 (D): -2.129 -0.264 ----- -0.934 -3.136 0.092 RESID 29 (E): -0.140 -0.093 ----- 0.812 -1.149 -0.482 RESID 30 (T): -2.777 -0.026 ----- -0.565 -0.591 0.038 RESID 31 (K): -0.475 0.148 ----- 0.245 0.793 0.064 RESID 32 (T): -4.911 -0.407 ----- 0.222 -1.285 -0.288 RESID 33 (D): -1.768 0.046 ----- -1.376 -2.068 0.361 RESID 34 (P): ----- -0.179 ----- 0.060 -0.150 ----- RESID 35 (E): -2.625 -0.121 ----- -1.058 0.141 -1.312 RESID 36 (I): 2.577 -0.059 ----- -0.063 -0.079 -0.166 RESID 37 (E): -1.778 0.806 ----- 0.521 -0.103 0.274 RESID 38 (K): -0.520 0.284 ----- 0.232 0.192 -0.464 RESID 39 (D): 1.206 0.056 ----- -0.816 -1.941 0.231 RESID 40 (L): 3.472 -0.096 ----- 0.032 1.181 0.910 RESID 41 (D): 0.112 0.233 ----- -0.124 -0.647 0.882 RESID 42 (A): -2.577 0.097 ----- -0.258 -0.017 -0.231 RESID 43 (W): 4.298 -0.245 ----- 4.133 -1.039 0.665 RESID 44 (V): -3.049 0.082 ----- -0.105 0.199 1.611 RESID 45 (D): -0.350 -0.061 ----- -0.367 -2.329 -0.721 RESID 46 (T): -3.384 -0.053 ----- -0.370 0.583 -0.010 RESID 47 (L): -1.740 -0.322 ----- -0.625 0.603 -0.466 RESID 48 (G): -1.506 ----- ----- -0.679 ----- -0.105 RESID 49 (G): -0.856 ----- ----- 2.539 ----- 0.451 RESID 50 (D): 4.799 0.612 ----- -2.597 -1.024 -0.011 RESID 51 (Y): -1.391 0.071 ----- 2.583 1.238 -0.669 RESID 52 (K): 0.003 -0.185 ----- 0.989 0.736 0.234 RESID 53 (A): -0.011 -0.303 ----- 0.635 -0.630 0.101 RESID 54 (K): -2.334 0.075 ----- 0.045 1.382 0.216 RESID 55 (F): 2.029 -0.665 ----- -0.261 0.561 0.619 RESID 56 (E): 0.055 0.105 ----- -0.536 -1.175 0.140 RESID 57 (T): 1.367 -0.293 ----- 1.259 0.060 0.173 RESID 58 (F): 1.279 0.069 ----- -1.671 0.031 -0.869 RESID 59 (K): -0.877 -0.500 ----- -0.082 -0.719 -0.238 RESID 60 (K): 1.952 -0.120 ----- 0.411 0.391 0.069 RESID 61 (E): -0.338 0.070 ----- -0.809 -1.427 0.106 RESID 62 (M): 2.975 -0.139 ----- 0.150 0.242 -0.377 RESID 63 (K): -0.170 -0.061 ----- -0.783 -0.475 -0.511 RESID 64 (A): -0.158 0.029 ----- -0.396 -0.374 -0.456 RESID 65 (K): 1.000 0.039 ----- -0.811 -0.201 -0.123 RESID 66 (E): -0.378 0.033 ----- -0.604 -1.821 -0.042 RESID 67 (A): ----- 0.195 ----- -0.442 -0.360 ----- RESID 68 (E): 0.228 -0.120 ----- -0.891 -1.270 -0.151 RESID 69 (L): -0.731 0.126 ----- -0.177 0.109 0.096 RESID 70 (A): 0.809 0.258 ----- -0.253 -0.180 -0.336 RESID 71 (K): 0.250 0.105 ----- -1.098 -0.868 -0.532 RESID 72 (A): 0.980 0.041 ----- -0.477 -0.367 -0.154 RESID 73 (H): 0.164 0.266 ----- -1.752 -1.360 -0.085 RESID 74 (E): -0.413 0.004 ----- -1.170 -1.368 -0.494 RESID 75 (E): 3.301 0.015 ----- -0.952 -1.377 -0.054 RESID 76 (A): 0.732 -0.091 ----- -0.060 -1.193 -0.106 RESID 77 (V): 0.031 0.090 ----- -0.671 1.474 -0.360 RESID 78 (A): 3.569 -0.071 ----- -0.572 -0.232 -0.123 RESID 79 (K): -0.724 -0.083 ----- -0.408 -0.220 -0.552 RESID 80 (M): -1.244 -0.224 ----- 1.986 0.549 -0.381 RESID 81 (T): 0.176 -0.097 ----- 0.358 0.682 1.146 RESID 82 (P): ----- -0.269 ----- 0.505 -0.120 ----- RESID 83 (E): -3.905 -0.198 ----- 0.255 0.313 -0.165 RESID 84 (A): 2.217 0.028 ----- -0.035 0.477 -0.524 RESID 85 (K): 0.054 -0.217 ----- 0.888 0.678 0.923 RESID 86 (K): 1.046 0.005 ----- -0.249 0.075 0.329 RESID 87 (A): -1.180 0.110 ----- -0.745 0.555 -0.530 RESID 88 (D): -1.578 -0.239 ----- 0.230 0.335 0.370 RESID 89 (A): -0.866 0.019 ----- -0.259 -0.251 -0.293 RESID 90 (E): -1.558 0.002 ----- -0.706 -1.042 -0.221 RESID 91 (L): 1.351 -0.033 ----- -0.250 -0.071 -0.057 RESID 92 (S): 1.399 -0.101 ----- -0.600 -0.332 0.371 RESID 93 (K): -0.332 -0.191 ----- 0.038 0.019 -0.500 RESID 94 (I): -2.464 -0.365 ----- 0.862 -0.055 -1.055 RESID 95 (A): -0.277 -0.488 ----- 1.022 -0.875 0.076 RESID 96 (E): 0.539 -0.057 ----- -1.376 -2.633 -0.061 RESID 97 (D): 1.004 -0.388 ----- 0.210 -2.510 -0.339 RESID 98 (D): 2.194 0.151 ----- -1.491 -1.800 -0.024 RESID 99 (S): 1.203 -0.010 ----- -0.344 0.420 0.896 RESID 100 (L): -2.067 0.192 ----- -1.127 4.305 -0.169 RESID 101 (N): 0.410 -0.090 ----- -1.776 -0.965 0.402 RESID 102 (G): -5.590 ----- ----- 2.973 ----- 0.200 RESID 103 (I): -1.323 -0.046 ----- 1.690 0.890 -0.616 RESID 104 (Q): 1.798 0.147 ----- -1.065 -0.031 -0.205 RESID 105 (K): -0.675 -0.419 ----- 1.363 1.497 0.799 RESID 106 (A): ----- -0.132 ----- -3.430 1.404 ----- RESID 107 (Q): -1.312 0.579 ----- -4.147 0.448 0.023 RESID 108 (K): 1.053 0.021 ----- -0.642 0.294 0.150 RESID 109 (I): 1.298 -0.228 ----- 1.586 1.701 0.452 RESID 110 (Q): -0.116 -0.040 ----- -0.141 -0.211 -0.213 RESID 111 (A): -1.831 -0.055 ----- -0.259 -0.737 -0.725 RESID 112 (I): 2.427 -0.119 ----- -0.242 0.553 -0.576 RESID 113 (Y): -0.788 -0.296 ----- 0.680 -0.120 0.208 RESID 114 (K): -2.464 -0.154 ----- 0.670 0.081 -0.300 RESID 115 (T): -6.953 -0.106 ----- 1.135 0.919 -0.036 RESID 116 (L): 0.517 0.113 ----- -0.223 1.642 -0.051 RESID 117 (P): ----- -0.038 ----- -0.319 0.200 ----- RESID 118 (Q): -1.867 -0.246 ----- ----- 0.107 0.163 RESID 119 (S): -1.872 -0.254 ----- 0.038 -0.499 0.314 RESID 120 (V): 0.262 0.125 ----- -0.184 0.113 -0.644 RESID 121 (K): 0.148 -0.244 ----- 0.493 -0.127 0.255 RESID 122 (D): -2.158 -0.076 ----- -1.481 -1.863 0.123 RESID 123 (E): 0.219 -0.105 ----- 0.676 0.889 -0.820 RESID 124 (L): 1.241 -0.469 ----- 0.441 -0.291 -0.094 RESID 125 (E): -1.970 -0.015 ----- -1.371 -0.924 -0.149 RESID 126 (K): 0.010 -0.124 ----- 0.263 -0.401 -0.459 RESID 127 (G): -0.910 ----- ----- -1.214 ----- 0.352 RESID 128 (I): -2.051 -0.186 ----- 2.421 2.406 -0.303 RESID 129 (G): -1.648 ----- ----- -0.296 ----- -0.422 RESID 130 (P): ----- 0.008 ----- 0.152 -0.922 ----- RESID 131 (A): -1.154 -0.056 ----- -0.055 -0.195 0.107 RESID 132 (V): -3.616 -0.086 ----- -1.817 1.341 -0.552 RESID 133 (P): ----- -0.138 ----- -0.151 -0.482 ----- DATA CS_STAT_INFO N RMS: 2.518 ppm Count: 118 Average Difference: 0.291 +/- 2.512 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 135 Average Difference: 0.054 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.165 ppm Count: 128 Average Difference: 0.111 +/- 1.164 ppm DATA CS_STAT_INFO CB RMS: 1.106 ppm Count: 123 Average Difference: 0.214 +/- 1.090 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 119 Average Difference: 0.113 +/- 0.516 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.560 4.560 4.721 -0.161 RESID 2 (D): CA 53.200 53.200 54.557 -1.357 RESID 2 (D): CB 39.400 39.400 40.852 -1.452 RESID 2 (D): H 8.195 8.195 8.396 -0.201 RESID 3 (T): N 116.354 116.354 118.048 -1.694 RESID 3 (T): HA 4.304 4.304 4.761 -0.457 RESID 3 (T): CA 59.975 59.975 59.681 0.294 RESID 3 (T): CB 69.280 69.280 69.028 0.253 RESID 3 (T): H 7.870 7.870 7.724 0.146 RESID 4 (P): HA 4.481 4.481 4.764 -0.283 RESID 4 (P): CA 61.363 61.363 61.798 -0.435 RESID 4 (P): CB 29.998 29.998 31.027 -1.029 RESID 8 (P): HA 4.116 4.116 2.999 1.117 RESID 8 (P): CA 65.392 65.392 62.102 3.290 RESID 8 (P): CB 31.976 31.976 30.953 1.023 RESID 9 (F): N 109.414 109.414 121.913 -12.499 RESID 9 (F): HA 4.486 4.486 4.113 0.373 RESID 9 (F): CA 57.754 57.754 60.120 -2.366 RESID 9 (F): CB 37.396 37.396 38.853 -1.457 RESID 9 (F): H 6.203 6.203 8.375 -2.172 RESID 10 (L): N 117.913 117.913 111.544 6.369 RESID 10 (L): HA 4.295 4.295 4.682 -0.387 RESID 10 (L): CA 52.749 52.749 52.630 0.119 RESID 10 (L): CB 42.361 42.361 39.355 3.006 RESID 10 (L): H 6.980 6.980 7.440 -0.460 RESID 11 (A): N 123.765 123.765 123.478 0.287 RESID 11 (A): HA 3.865 3.865 3.902 -0.037 RESID 11 (A): CA 54.417 54.417 53.622 0.795 RESID 11 (A): CB 17.938 17.938 18.500 -0.562 RESID 11 (A): H 6.998 6.998 7.620 -0.623 RESID 12 (G): N 112.408 112.408 110.444 1.964 RESID 12 (G): CA 45.234 45.234 44.973 0.261 RESID 12 (G): H 8.746 8.746 8.505 0.241 RESID 13 (A): N 123.861 123.861 125.387 -1.526 RESID 13 (A): HA 4.579 4.579 4.951 -0.372 RESID 13 (A): CA 50.797 50.797 50.763 0.034 RESID 13 (A): CB 18.003 18.003 19.067 -1.065 RESID 13 (A): H 7.904 7.904 7.678 0.226 RESID 14 (P): HA 4.487 4.487 4.635 -0.148 RESID 14 (P): CA 62.432 62.432 62.234 0.198 RESID 14 (P): CB 32.436 32.436 32.928 -0.492 RESID 15 (Q): N 121.929 121.929 119.803 2.126 RESID 15 (Q): HA 3.934 3.934 3.972 -0.038 RESID 15 (Q): CA 59.199 59.199 59.966 -0.767 RESID 15 (Q): CB 28.505 28.505 28.453 0.052 RESID 15 (Q): H 8.878 8.878 8.851 0.027 RESID 16 (D): N 115.696 115.696 118.245 -2.549 RESID 16 (D): HA 4.284 4.284 4.432 -0.148 RESID 16 (D): CA 56.587 56.587 57.342 -0.755 RESID 16 (D): CB 38.294 38.294 40.491 -2.197 RESID 16 (D): H 8.952 8.952 8.658 0.294 RESID 17 (V): N 123.529 123.529 120.137 3.392 RESID 17 (V): HA 3.876 3.876 3.808 0.068 RESID 17 (V): CA 65.943 65.943 66.020 -0.077 RESID 17 (V): CB 31.636 31.636 32.300 -0.664 RESID 17 (V): H 7.339 7.339 7.721 -0.382 RESID 18 (V): N 119.813 119.813 121.190 -1.377 RESID 18 (V): HA 3.311 3.311 3.747 -0.436 RESID 18 (V): CA 67.455 67.455 67.086 0.369 RESID 18 (V): CB 31.677 31.677 31.442 0.235 RESID 18 (V): H 7.319 7.319 8.107 -0.788 RESID 19 (K): N 117.257 117.257 119.991 -2.734 RESID 19 (K): HA 4.031 4.031 4.101 -0.070 RESID 19 (K): CA 59.735 59.735 59.153 0.582 RESID 19 (K): CB 32.444 32.444 31.693 0.751 RESID 19 (K): H 8.527 8.527 8.284 0.243 RESID 20 (A): N 120.943 120.943 121.746 -0.803 RESID 20 (A): HA 3.961 3.961 3.918 0.043 RESID 20 (A): CA 55.018 55.018 54.833 0.185 RESID 20 (A): CB 18.176 18.176 17.739 0.437 RESID 20 (A): H 7.436 7.436 7.479 -0.043 RESID 21 (F): N 121.447 121.447 119.606 1.841 RESID 21 (F): HA 2.814 2.814 4.043 -1.229 RESID 21 (F): CA 60.563 60.563 60.693 -0.130 RESID 21 (F): CB 37.747 37.747 38.644 -0.897 RESID 21 (F): H 7.709 7.709 8.574 -0.865 RESID 22 (F): N 115.993 115.993 118.978 -2.985 RESID 22 (F): HA 3.760 3.760 3.234 0.526 RESID 22 (F): CA 62.463 62.463 61.716 0.747 RESID 22 (F): CB 38.280 38.280 38.415 -0.135 RESID 22 (F): H 7.500 7.500 8.333 -0.833 RESID 23 (E): N 120.666 120.666 119.454 1.212 RESID 23 (E): HA 3.940 3.940 4.005 -0.065 RESID 23 (E): CA 58.700 58.700 59.060 -0.360 RESID 23 (E): CB 28.070 28.070 29.615 -1.545 RESID 23 (E): H 8.306 8.306 8.065 0.241 RESID 24 (L): N 124.143 124.143 120.705 3.438 RESID 24 (L): HA 3.725 3.725 4.009 -0.284 RESID 24 (L): CA 58.092 58.092 57.747 0.345 RESID 24 (L): CB 40.996 40.996 42.198 -1.202 RESID 24 (L): H 7.479 7.479 7.838 -0.359 RESID 25 (L): N 116.878 116.878 120.128 -3.250 RESID 25 (L): HA 3.522 3.522 4.288 -0.766 RESID 25 (L): CA 57.826 57.826 57.624 0.202 RESID 25 (L): CB 41.024 41.024 41.431 -0.407 RESID 25 (L): H 7.347 7.347 8.400 -1.053 RESID 26 (K): N 118.460 118.460 115.390 3.070 RESID 26 (K): HA 3.961 3.961 4.074 -0.113 RESID 26 (K): CA 58.700 58.700 58.678 0.022 RESID 26 (K): CB 32.151 32.151 31.773 0.378 RESID 26 (K): H 7.528 7.528 8.218 -0.690 RESID 27 (K): N 121.136 121.136 119.470 1.666 RESID 27 (K): HA 3.964 3.964 4.176 -0.212 RESID 27 (K): CA 58.842 58.842 58.477 0.365 RESID 27 (K): CB 31.953 31.953 33.143 -1.190 RESID 27 (K): H 8.122 8.122 7.683 0.439 RESID 28 (D): N 116.768 116.768 114.925 1.843 RESID 28 (D): HA 4.622 4.622 4.791 -0.169 RESID 28 (D): CA 52.540 52.540 53.057 -0.517 RESID 28 (D): CB 37.756 37.756 40.544 -2.788 RESID 28 (D): H 7.786 7.786 7.696 0.090 RESID 29 (E): N 119.405 119.405 120.204 -0.799 RESID 29 (E): HA 4.052 4.052 4.048 0.004 RESID 29 (E): CA 59.400 59.400 58.840 0.560 RESID 29 (E): CB 28.547 28.547 29.613 -1.066 RESID 29 (E): H 7.231 7.231 7.803 -0.572 RESID 30 (T): N 105.811 105.811 107.623 -1.812 RESID 30 (T): HA 4.421 4.421 4.349 0.072 RESID 30 (T): CA 61.089 61.089 62.353 -1.264 RESID 30 (T): CB 68.781 68.781 69.005 -0.224 RESID 30 (T): H 7.894 7.894 8.006 -0.112 RESID 31 (K): N 122.194 122.194 122.914 -0.720 RESID 31 (K): HA 4.485 4.485 4.631 -0.146 RESID 31 (K): CA 56.190 56.190 55.443 0.747 RESID 31 (K): CB 34.060 34.060 33.559 0.501 RESID 31 (K): H 7.650 7.650 7.654 -0.004 RESID 32 (T): N 109.072 109.072 111.513 -2.441 RESID 32 (T): HA 4.233 4.233 4.569 -0.336 RESID 32 (T): CA 60.798 60.798 60.798 0.000 RESID 32 (T): CB 70.446 70.446 70.442 0.004 RESID 32 (T): H 7.787 7.787 7.917 -0.130 RESID 33 (D): N 120.385 120.385 122.814 -2.429 RESID 33 (D): HA 4.594 4.594 4.579 0.015 RESID 33 (D): CA 58.770 58.770 59.811 -1.041 RESID 33 (D): CB 37.192 37.192 40.069 -2.877 RESID 33 (D): H 9.280 9.280 9.106 0.174 RESID 34 (P): HA 4.268 4.268 4.317 -0.049 RESID 34 (P): CA 65.956 65.956 65.842 0.114 RESID 34 (P): CB 31.185 31.185 31.473 -0.288 RESID 35 (E): N 116.576 116.576 119.102 -2.526 RESID 35 (E): HA 3.936 3.936 4.171 -0.235 RESID 35 (E): CA 58.500 58.500 59.492 -0.992 RESID 35 (E): CB 29.201 29.201 29.220 -0.019 RESID 35 (E): H 7.019 7.019 8.623 -1.604 RESID 36 (I): N 122.127 122.127 119.807 2.320 RESID 36 (I): HA 3.606 3.606 3.640 -0.034 RESID 36 (I): CA 65.649 65.649 65.377 0.272 RESID 36 (I): CB 38.181 38.181 38.163 0.018 RESID 36 (I): H 8.369 8.369 7.977 0.392 RESID 37 (E): N 117.968 117.968 119.450 -1.482 RESID 37 (E): HA 3.924 3.924 2.524 1.400 RESID 37 (E): CA 59.520 59.520 58.562 0.958 RESID 37 (E): CB 28.326 28.326 27.899 0.427 RESID 37 (E): H 8.353 8.353 7.724 0.629 RESID 38 (K): N 118.828 118.828 117.562 1.266 RESID 38 (K): HA 4.094 4.094 3.794 0.300 RESID 38 (K): CA 59.700 59.700 59.835 -0.135 RESID 38 (K): CB 32.180 32.180 32.255 -0.075 RESID 38 (K): H 7.520 7.520 7.552 -0.032 RESID 39 (D): N 120.922 120.922 120.036 0.886 RESID 39 (D): HA 4.447 4.447 4.371 0.076 RESID 39 (D): CA 56.500 56.500 57.165 -0.665 RESID 39 (D): CB 38.908 38.908 40.890 -1.982 RESID 39 (D): H 7.848 7.848 7.468 0.380 RESID 40 (L): N 123.185 123.185 120.512 2.673 RESID 40 (L): HA 4.148 4.148 4.337 -0.189 RESID 40 (L): CA 58.298 58.298 58.306 -0.007 RESID 40 (L): CB 42.370 42.370 41.236 1.134 RESID 40 (L): H 8.976 8.976 8.163 0.813 RESID 41 (D): N 119.246 119.246 118.495 0.751 RESID 41 (D): HA 4.227 4.227 4.062 0.165 RESID 41 (D): CA 56.998 56.998 57.237 -0.239 RESID 41 (D): CB 39.586 39.586 40.142 -0.556 RESID 41 (D): H 8.611 8.611 8.408 0.203 RESID 42 (A): N 119.387 119.387 122.208 -2.821 RESID 42 (A): HA 4.066 4.066 3.779 0.287 RESID 42 (A): CA 54.622 54.622 54.772 -0.150 RESID 42 (A): CB 18.006 18.006 18.120 -0.114 RESID 42 (A): H 7.614 7.614 7.786 -0.172 RESID 43 (W): N 120.382 120.382 116.127 4.255 RESID 43 (W): HA 4.227 4.227 4.467 -0.240 RESID 43 (W): CA 61.613 61.613 57.724 3.889 RESID 43 (W): CB 28.230 28.230 28.874 -0.644 RESID 43 (W): H 8.121 8.121 7.464 0.657 RESID 44 (V): N 120.028 120.028 122.455 -2.427 RESID 44 (V): HA 2.863 2.863 2.847 0.016 RESID 44 (V): CA 65.694 65.694 66.069 -0.375 RESID 44 (V): CB 30.825 30.825 30.272 0.553 RESID 44 (V): H 9.040 9.040 7.327 1.713 RESID 45 (D): N 118.438 118.438 117.949 0.489 RESID 45 (D): HA 4.319 4.319 4.453 -0.134 RESID 45 (D): CA 56.000 56.000 56.259 -0.259 RESID 45 (D): CB 38.500 38.500 40.894 -2.394 RESID 45 (D): H 7.485 7.485 8.109 -0.624 RESID 46 (T): N 110.299 110.299 112.133 -1.834 RESID 46 (T): HA 4.180 4.180 4.443 -0.263 RESID 46 (T): CA 63.252 63.252 62.115 1.137 RESID 46 (T): CB 70.112 70.112 69.585 0.527 RESID 46 (T): H 7.580 7.580 7.496 0.084 RESID 47 (L): N 120.158 120.158 121.860 -1.702 RESID 47 (L): HA 3.838 3.838 4.062 -0.224 RESID 47 (L): CA 55.604 55.604 56.741 -1.137 RESID 47 (L): CB 43.115 43.115 42.346 0.769 RESID 47 (L): H 7.022 7.022 7.676 -0.654 RESID 48 (G): N 104.927 104.927 104.308 0.619 RESID 48 (G): CA 44.500 44.500 45.450 -0.950 RESID 48 (G): H 7.667 7.667 7.695 -0.028 RESID 49 (G): N 108.141 108.141 106.655 1.486 RESID 49 (G): CA 46.819 46.819 45.617 1.202 RESID 49 (G): H 8.533 8.533 8.216 0.317 RESID 50 (D): N 122.133 122.133 119.973 2.160 RESID 50 (D): HA 4.821 4.821 4.520 0.301 RESID 50 (D): CA 52.962 52.962 54.882 -1.920 RESID 50 (D): CB 39.400 39.400 40.804 -1.404 RESID 50 (D): H 8.335 8.335 8.031 0.304 RESID 51 (Y): N 116.727 116.727 119.211 -2.484 RESID 51 (Y): HA 4.026 4.026 4.232 -0.206 RESID 51 (Y): CA 62.982 62.982 60.460 2.522 RESID 51 (Y): CB 38.425 38.425 37.446 0.980 RESID 51 (Y): H 7.307 7.307 8.155 -0.848 RESID 52 (K): N 119.945 119.945 119.681 0.264 RESID 52 (K): HA 3.881 3.881 4.037 -0.156 RESID 52 (K): CA 60.138 60.138 59.017 1.121 RESID 52 (K): CB 32.016 32.016 30.499 1.517 RESID 52 (K): H 8.370 8.370 8.423 -0.053 RESID 53 (A): N 121.977 121.977 121.519 0.458 RESID 53 (A): HA 4.098 4.098 4.144 -0.046 RESID 53 (A): CA 55.203 55.203 54.786 0.417 RESID 53 (A): CB 17.795 17.795 18.145 -0.350 RESID 53 (A): H 7.913 7.913 7.714 0.199 RESID 54 (K): N 117.600 117.600 119.642 -2.042 RESID 54 (K): HA 4.075 4.075 4.109 -0.034 RESID 54 (K): CA 59.428 59.428 59.624 -0.196 RESID 54 (K): CB 33.451 33.451 32.328 1.123 RESID 54 (K): H 7.963 7.963 7.607 0.356 RESID 55 (F): N 123.083 123.083 120.851 2.232 RESID 55 (F): HA 3.917 3.917 4.764 -0.847 RESID 55 (F): CA 60.008 60.008 59.390 0.618 RESID 55 (F): CB 39.665 39.665 38.917 0.748 RESID 55 (F): H 8.967 8.967 7.715 1.252 RESID 56 (E): N 118.603 118.603 118.269 0.334 RESID 56 (E): HA 3.705 3.705 3.581 0.124 RESID 56 (E): CA 58.898 58.898 59.210 -0.312 RESID 56 (E): CB 27.915 27.915 28.614 -0.699 RESID 56 (E): H 8.514 8.514 8.342 0.172 RESID 57 (T): N 117.055 117.055 115.832 1.223 RESID 57 (T): HA 3.803 3.803 4.080 -0.277 RESID 57 (T): CA 66.912 66.912 66.138 0.774 RESID 57 (T): CB 68.800 68.800 68.931 -0.132 RESID 57 (T): H 7.997 7.997 7.875 0.122 RESID 58 (F): N 123.608 123.608 123.328 0.280 RESID 58 (F): HA 4.310 4.310 4.097 0.213 RESID 58 (F): CA 60.800 60.800 60.315 0.485 RESID 58 (F): CB 38.994 38.994 38.644 0.350 RESID 58 (F): H 7.898 7.898 8.499 -0.601 RESID 59 (K): N 119.410 119.410 119.059 0.351 RESID 59 (K): HA 3.411 3.411 3.092 0.319 RESID 59 (K): CA 59.959 59.959 59.791 0.168 RESID 59 (K): CB 31.609 31.609 31.926 -0.317 RESID 59 (K): H 8.337 8.337 7.951 0.386 RESID 60 (K): N 119.497 119.497 118.404 1.093 RESID 60 (K): HA 3.837 3.837 3.785 0.052 RESID 60 (K): CA 59.698 59.698 59.901 -0.203 RESID 60 (K): CB 32.297 32.297 32.226 0.071 RESID 60 (K): H 7.612 7.612 7.346 0.266 RESID 61 (E): N 120.540 120.540 119.978 0.562 RESID 61 (E): HA 3.998 3.998 3.850 0.147 RESID 61 (E): CA 58.700 58.700 59.756 -1.056 RESID 61 (E): CB 28.053 28.053 29.522 -1.469 RESID 61 (E): H 8.071 8.071 8.139 -0.068 RESID 62 (M): N 121.290 121.290 119.737 1.553 RESID 62 (M): HA 4.097 4.097 4.065 0.032 RESID 62 (M): CA 57.200 57.200 57.989 -0.789 RESID 62 (M): CB 31.803 31.803 32.033 -0.231 RESID 62 (M): H 8.133 8.133 8.428 -0.295 RESID 63 (K): N 120.378 120.378 118.369 2.009 RESID 63 (K): HA 3.945 3.945 3.898 0.047 RESID 63 (K): CA 59.000 59.000 59.742 -0.742 RESID 63 (K): CB 32.010 32.010 32.096 -0.086 RESID 63 (K): H 7.842 7.842 8.013 -0.171 RESID 64 (A): N 122.025 122.025 122.343 -0.318 RESID 64 (A): HA 4.140 4.140 4.092 0.048 RESID 64 (A): CA 54.860 54.860 55.213 -0.353 RESID 64 (A): CB 17.803 17.803 18.169 -0.366 RESID 64 (A): H 7.664 7.664 8.060 -0.396 RESID 65 (K): N 119.948 119.948 119.091 0.857 RESID 65 (K): HA 3.999 3.999 3.924 0.075 RESID 65 (K): CA 58.722 58.722 60.079 -1.357 RESID 65 (K): CB 31.998 31.998 32.447 -0.449 RESID 65 (K): H 7.982 7.982 8.205 -0.223 RESID 66 (E): N 118.632 118.632 119.415 -0.783 RESID 66 (E): HA 4.034 4.034 4.017 0.017 RESID 66 (E): CA 58.922 58.922 59.595 -0.673 RESID 66 (E): CB 27.846 27.846 29.572 -1.726 RESID 66 (E): H 8.261 8.261 8.447 -0.186 RESID 67 (A): HA 4.181 4.181 3.963 0.218 RESID 67 (A): CA 54.887 54.887 55.327 -0.440 RESID 67 (A): CB 17.858 17.858 18.291 -0.433 RESID 68 (E): N 119.398 119.398 119.177 0.221 RESID 68 (E): HA 3.911 3.911 3.962 -0.051 RESID 68 (E): CA 58.632 58.632 59.555 -0.923 RESID 68 (E): CB 28.262 28.262 29.675 -1.413 RESID 68 (E): H 7.829 7.829 8.007 -0.178 RESID 69 (L): N 119.871 119.871 120.804 -0.933 RESID 69 (L): HA 4.038 4.038 3.959 0.079 RESID 69 (L): CA 58.087 58.087 58.365 -0.278 RESID 69 (L): CB 41.580 41.580 41.897 -0.317 RESID 69 (L): H 8.428 8.428 8.228 0.200 RESID 70 (A): N 122.464 122.464 121.422 1.042 RESID 70 (A): HA 4.160 4.160 4.019 0.141 RESID 70 (A): CA 54.831 54.831 55.143 -0.312 RESID 70 (A): CB 18.000 18.000 18.215 -0.215 RESID 70 (A): H 8.091 8.091 8.603 -0.512 RESID 71 (K): N 119.708 119.708 119.916 -0.208 RESID 71 (K): HA 4.087 4.087 4.034 0.053 RESID 71 (K): CA 58.836 58.836 59.279 -0.443 RESID 71 (K): CB 31.610 31.610 32.318 -0.708 RESID 71 (K): H 7.674 7.674 8.225 -0.551 RESID 72 (A): N 122.287 122.287 121.263 1.024 RESID 72 (A): HA 4.131 4.131 4.033 0.098 RESID 72 (A): CA 54.745 54.745 55.259 -0.514 RESID 72 (A): CB 17.735 17.735 18.039 -0.304 RESID 72 (A): H 7.902 7.902 7.932 -0.030 RESID 73 (H): N 118.207 118.207 118.978 -0.771 RESID 73 (H): HA 4.393 4.393 4.092 0.301 RESID 73 (H): CA 58.011 58.011 60.099 -2.087 RESID 73 (H): CB 28.480 28.480 30.118 -1.638 RESID 73 (H): H 8.458 8.458 8.717 -0.259 RESID 74 (E): N 119.264 119.264 119.568 -0.304 RESID 74 (E): HA 3.906 3.906 3.877 0.029 RESID 74 (E): CA 58.828 58.828 60.020 -1.192 RESID 74 (E): CB 27.939 27.939 29.593 -1.654 RESID 74 (E): H 8.226 8.226 8.663 -0.437 RESID 75 (E): N 122.303 122.303 119.197 3.106 RESID 75 (E): HA 4.083 4.083 4.046 0.037 RESID 75 (E): CA 58.251 58.251 59.032 -0.781 RESID 75 (E): CB 28.219 28.219 29.675 -1.456 RESID 75 (E): H 7.919 7.919 7.988 -0.069 RESID 76 (A): N 121.624 121.624 120.992 0.632 RESID 76 (A): HA 3.997 3.997 4.188 -0.191 RESID 76 (A): CA 54.697 54.697 54.679 0.018 RESID 76 (A): CB 17.587 17.587 18.766 -1.179 RESID 76 (A): H 7.671 7.671 7.830 -0.159 RESID 77 (V): N 119.173 119.173 119.721 -0.548 RESID 77 (V): HA 3.804 3.804 3.764 0.040 RESID 77 (V): CA 64.432 64.432 65.577 -1.145 RESID 77 (V): CB 32.372 32.372 31.684 0.688 RESID 77 (V): H 8.045 8.045 8.360 -0.315 RESID 78 (A): N 126.902 126.902 121.835 5.067 RESID 78 (A): HA 4.044 4.044 4.089 -0.045 RESID 78 (A): CA 54.153 54.153 54.828 -0.675 RESID 78 (A): CB 18.323 18.323 18.632 -0.309 RESID 78 (A): H 8.138 8.138 7.977 0.161 RESID 79 (K): N 114.908 114.908 115.922 -1.014 RESID 79 (K): HA 4.313 4.313 4.332 -0.019 RESID 79 (K): CA 55.600 55.600 57.088 -1.488 RESID 79 (K): CB 32.718 32.718 32.516 0.202 RESID 79 (K): H 7.198 7.198 7.647 -0.449 RESID 80 (M): N 120.096 120.096 120.565 -0.469 RESID 80 (M): HA 4.418 4.418 4.450 -0.032 RESID 80 (M): CA 56.500 56.500 57.399 -0.899 RESID 80 (M): CB 33.887 33.887 34.028 -0.141 RESID 80 (M): H 7.541 7.541 8.260 -0.719 RESID 81 (T): N 113.534 113.534 110.676 2.858 RESID 81 (T): HA 4.346 4.346 4.844 -0.498 RESID 81 (T): CA 61.327 61.327 59.411 1.916 RESID 81 (T): CB 68.579 68.579 69.413 -0.834 RESID 81 (T): H 9.290 9.290 7.736 1.554 RESID 82 (P): HA 4.052 4.052 4.302 -0.250 RESID 82 (P): CA 65.940 65.940 65.222 0.717 RESID 82 (P): CB 31.828 31.828 32.154 -0.326 RESID 83 (E): N 116.084 116.084 119.136 -3.052 RESID 83 (E): HA 3.967 3.967 3.967 -0.000 RESID 83 (E): CA 59.600 59.600 59.296 0.304 RESID 83 (E): CB 28.316 28.316 29.144 -0.828 RESID 83 (E): H 8.662 8.662 8.849 -0.187 RESID 84 (A): N 124.175 124.175 122.709 1.466 RESID 84 (A): HA 4.057 4.057 4.076 -0.019 RESID 84 (A): CA 55.000 55.000 54.938 0.062 RESID 84 (A): CB 18.595 18.595 18.065 0.530 RESID 84 (A): H 7.695 7.695 8.278 -0.583 RESID 85 (K): N 118.796 118.796 118.869 -0.073 RESID 85 (K): HA 3.760 3.760 3.942 -0.182 RESID 85 (K): CA 60.277 60.277 59.698 0.579 RESID 85 (K): CB 32.764 32.764 32.193 0.571 RESID 85 (K): H 8.529 8.529 7.638 0.891 RESID 86 (K): N 119.995 119.995 118.748 1.247 RESID 86 (K): HA 4.003 4.003 3.974 0.029 RESID 86 (K): CA 59.200 59.200 59.264 -0.064 RESID 86 (K): CB 32.356 32.356 32.000 0.356 RESID 86 (K): H 7.835 7.835 7.368 0.467 RESID 87 (A): N 121.918 121.918 122.107 -0.189 RESID 87 (A): HA 4.089 4.089 3.997 0.092 RESID 87 (A): CA 54.663 54.663 55.388 -0.725 RESID 87 (A): CB 18.759 18.759 18.080 0.679 RESID 87 (A): H 7.564 7.564 8.197 -0.633 RESID 88 (D): N 116.921 116.921 118.953 -2.032 RESID 88 (D): HA 4.187 4.187 4.344 -0.157 RESID 88 (D): CA 57.581 57.581 57.105 0.476 RESID 88 (D): CB 41.453 41.453 40.952 0.501 RESID 88 (D): H 8.819 8.819 8.344 0.475 RESID 89 (A): N 122.006 122.006 122.794 -0.788 RESID 89 (A): HA 4.066 4.066 4.228 -0.162 RESID 89 (A): CA 55.187 55.187 55.107 0.080 RESID 89 (A): CB 17.760 17.760 18.432 -0.672 RESID 89 (A): H 7.993 7.993 8.357 -0.364 RESID 90 (E): N 118.271 118.271 119.082 -0.811 RESID 90 (E): HA 4.009 4.009 3.993 0.016 RESID 90 (E): CA 58.693 58.693 59.840 -1.147 RESID 90 (E): CB 28.499 28.499 29.214 -0.715 RESID 90 (E): H 7.748 7.748 8.156 -0.408 RESID 91 (L): N 120.597 120.597 119.580 1.017 RESID 91 (L): HA 3.963 3.963 4.023 -0.060 RESID 91 (L): CA 58.115 58.115 57.891 0.224 RESID 91 (L): CB 41.618 41.618 40.869 0.749 RESID 91 (L): H 8.433 8.433 8.237 0.196 RESID 92 (S): N 115.986 115.986 115.087 0.899 RESID 92 (S): HA 4.029 4.029 4.130 -0.101 RESID 92 (S): CA 61.657 61.657 61.784 -0.127 RESID 92 (S): CB 62.726 62.726 62.993 -0.267 RESID 92 (S): H 8.553 8.553 8.452 0.101 RESID 93 (K): N 120.638 120.638 120.614 0.024 RESID 93 (K): HA 3.854 3.854 4.068 -0.214 RESID 93 (K): CA 59.000 59.000 59.037 -0.037 RESID 93 (K): CB 32.243 32.243 32.228 0.015 RESID 93 (K): H 7.466 7.466 8.143 -0.677 RESID 94 (I): N 118.236 118.236 120.495 -2.259 RESID 94 (I): HA 3.733 3.733 4.145 -0.412 RESID 94 (I): CA 63.836 63.836 63.302 0.534 RESID 94 (I): CB 38.142 38.142 38.095 0.047 RESID 94 (I): H 7.157 7.157 8.178 -1.021 RESID 95 (A): N 119.817 119.817 121.357 -1.540 RESID 95 (A): HA 3.812 3.812 4.108 -0.296 RESID 95 (A): CA 55.322 55.322 54.544 0.778 RESID 95 (A): CB 18.397 18.397 19.017 -0.621 RESID 95 (A): H 7.829 7.829 7.786 0.043 RESID 96 (E): N 113.237 113.237 115.311 -2.074 RESID 96 (E): HA 4.269 4.269 4.374 -0.105 RESID 96 (E): CA 54.700 54.700 56.429 -1.729 RESID 96 (E): CB 28.568 28.568 30.359 -1.791 RESID 96 (E): H 7.550 7.550 7.676 -0.126 RESID 97 (D): N 120.540 120.540 120.626 -0.086 RESID 97 (D): HA 4.432 4.432 4.793 -0.361 RESID 97 (D): CA 54.130 54.130 53.953 0.177 RESID 97 (D): CB 39.731 39.731 41.241 -1.510 RESID 97 (D): H 7.272 7.272 7.340 -0.068 RESID 98 (D): N 125.783 125.783 121.826 3.957 RESID 98 (D): HA 4.657 4.657 4.431 0.226 RESID 98 (D): CA 54.640 54.640 56.106 -1.466 RESID 98 (D): CB 39.220 39.220 40.648 -1.427 RESID 98 (D): H 8.542 8.542 8.590 -0.048 RESID 99 (S): N 115.044 115.044 114.303 0.741 RESID 99 (S): HA 4.401 4.401 4.399 0.002 RESID 99 (S): CA 59.404 59.404 58.801 0.603 RESID 99 (S): CB 64.033 64.033 63.621 0.412 RESID 99 (S): H 8.799 8.799 7.739 1.060 RESID 100 (L): N 121.409 121.409 124.987 -3.578 RESID 100 (L): HA 4.652 4.652 4.251 0.401 RESID 100 (L): CA 52.837 52.837 54.505 -1.668 RESID 100 (L): CB 45.132 45.132 39.960 5.172 RESID 100 (L): H 7.105 7.105 7.397 -0.292 RESID 101 (N): N 121.800 121.800 121.122 0.678 RESID 101 (N): HA 4.701 4.701 4.840 -0.139 RESID 101 (N): CA 51.205 51.205 52.955 -1.750 RESID 101 (N): CB 38.435 38.435 40.392 -1.957 RESID 101 (N): H 8.632 8.632 7.960 0.672 RESID 102 (G): N 105.125 105.125 109.229 -4.104 RESID 102 (G): CA 48.004 48.004 45.227 2.777 RESID 102 (G): H 8.687 8.687 8.619 0.068 RESID 103 (I): N 123.494 123.494 125.840 -2.346 RESID 103 (I): HA 3.824 3.824 3.834 -0.010 RESID 103 (I): CA 64.189 64.189 62.274 1.915 RESID 103 (I): CB 38.158 38.158 37.474 0.684 RESID 103 (I): H 7.677 7.677 8.459 -0.782 RESID 104 (Q): N 120.535 120.535 118.348 2.187 RESID 104 (Q): HA 4.018 4.018 3.936 0.082 RESID 104 (Q): CA 58.376 58.376 58.715 -0.339 RESID 104 (Q): CB 28.031 28.031 27.557 0.474 RESID 104 (Q): H 8.428 8.428 8.678 -0.250 RESID 105 (K): N 118.211 118.211 120.146 -1.935 RESID 105 (K): HA 3.615 3.615 3.982 -0.367 RESID 105 (K): CA 60.525 60.525 59.437 1.088 RESID 105 (K): CB 33.527 33.527 31.928 1.599 RESID 105 (K): H 8.563 8.563 8.086 0.477 RESID 106 (A): HA 3.940 3.940 4.109 -0.169 RESID 106 (A): CA 51.537 51.537 54.939 -3.402 RESID 106 (A): CB 19.300 19.300 17.680 1.620 RESID 107 (Q): N 117.717 117.717 119.100 -1.383 RESID 107 (Q): HA 4.556 4.556 3.990 0.566 RESID 107 (Q): CA 55.000 55.000 59.281 -4.281 RESID 107 (Q): CB 28.769 28.769 28.556 0.213 RESID 107 (Q): H 8.666 8.666 8.376 0.290 RESID 108 (K): N 120.998 120.998 120.223 0.775 RESID 108 (K): HA 3.994 3.994 4.007 -0.013 RESID 108 (K): CA 59.519 59.519 59.732 -0.213 RESID 108 (K): CB 32.635 32.635 32.363 0.272 RESID 108 (K): H 8.065 8.065 7.803 0.262 RESID 109 (I): N 120.913 120.913 119.509 1.404 RESID 109 (I): HA 3.493 3.493 3.660 -0.167 RESID 109 (I): CA 65.669 65.669 64.553 1.116 RESID 109 (I): CB 38.153 38.153 36.760 1.393 RESID 109 (I): H 8.560 8.560 8.296 0.264 RESID 110 (Q): N 118.820 118.820 119.245 -0.425 RESID 110 (Q): HA 3.993 3.993 4.049 -0.056 RESID 110 (Q): CA 58.900 58.900 59.327 -0.427 RESID 110 (Q): CB 28.128 28.128 28.658 -0.530 RESID 110 (Q): H 8.130 8.130 8.441 -0.311 RESID 111 (A): N 120.358 120.358 121.967 -1.609 RESID 111 (A): HA 4.031 4.031 4.155 -0.124 RESID 111 (A): CA 54.800 54.800 54.800 -0.000 RESID 111 (A): CB 17.970 17.970 18.825 -0.855 RESID 111 (A): H 7.655 7.655 8.034 -0.379 RESID 112 (I): N 117.936 117.936 114.132 3.804 RESID 112 (I): HA 3.730 3.730 3.889 -0.159 RESID 112 (I): CA 63.853 63.853 63.908 -0.055 RESID 112 (I): CB 38.161 38.161 38.130 0.031 RESID 112 (I): H 7.486 7.486 8.049 -0.563 RESID 113 (Y): N 121.429 121.429 123.430 -2.001 RESID 113 (Y): HA 3.887 3.887 4.058 -0.171 RESID 113 (Y): CA 62.354 62.354 61.850 0.504 RESID 113 (Y): CB 38.513 38.513 38.484 0.029 RESID 113 (Y): H 8.601 8.601 8.569 0.032 RESID 114 (K): N 115.456 115.456 117.954 -2.498 RESID 114 (K): HA 4.048 4.048 4.058 -0.010 RESID 114 (K): CA 58.800 58.800 58.413 0.387 RESID 114 (K): CB 32.601 32.601 32.113 0.488 RESID 114 (K): H 7.882 7.882 8.254 -0.372 RESID 115 (T): N 106.935 106.935 114.061 -7.126 RESID 115 (T): HA 4.338 4.338 4.447 -0.109 RESID 115 (T): CA 61.624 61.624 61.492 0.132 RESID 115 (T): CB 70.127 70.127 69.517 0.609 RESID 115 (T): H 7.450 7.450 7.658 -0.208 RESID 116 (L): N 123.049 123.049 126.176 -3.127 RESID 116 (L): HA 4.498 4.498 4.817 -0.319 RESID 116 (L): CA 52.733 52.733 52.300 0.433 RESID 116 (L): CB 41.762 41.762 42.240 -0.478 RESID 116 (L): H 7.238 7.238 7.496 -0.258 RESID 117 (P): HA 4.482 4.482 4.448 0.034 RESID 117 (P): CA 62.190 62.190 62.591 -0.401 RESID 117 (P): CB 32.454 32.454 32.652 -0.198 RESID 118 (Q): N 124.699 124.699 119.114 5.585 RESID 118 (Q): HA 3.599 3.599 3.970 -0.371 RESID 118 (Q): CB 28.200 28.200 28.175 0.025 RESID 118 (Q): H 8.997 8.997 8.812 0.185 RESID 119 (S): N 112.132 112.132 115.243 -3.111 RESID 119 (S): HA 3.870 3.870 4.262 -0.392 RESID 119 (S): CA 61.300 61.300 60.882 0.418 RESID 119 (S): CB 61.791 61.791 62.767 -0.976 RESID 119 (S): H 8.756 8.756 8.295 0.461 RESID 120 (V): N 123.339 123.339 122.478 0.861 RESID 120 (V): HA 3.823 3.823 3.863 -0.040 RESID 120 (V): CA 65.403 65.403 64.780 0.623 RESID 120 (V): CB 31.735 31.735 31.267 0.469 RESID 120 (V): H 6.866 6.866 7.961 -1.095 RESID 121 (K): N 120.053 120.053 120.266 -0.213 RESID 121 (K): HA 3.655 3.655 3.916 -0.261 RESID 121 (K): CA 61.064 61.064 60.461 0.603 RESID 121 (K): CB 31.951 31.951 32.085 -0.134 RESID 121 (K): H 7.805 7.805 7.935 -0.130 RESID 122 (D): N 117.269 117.269 118.927 -1.658 RESID 122 (D): HA 4.295 4.295 4.549 -0.254 RESID 122 (D): CA 56.694 56.694 57.287 -0.593 RESID 122 (D): CB 39.047 39.047 41.248 -2.201 RESID 122 (D): H 8.520 8.520 8.128 0.392 RESID 123 (E): N 119.790 119.790 118.733 1.057 RESID 123 (E): HA 3.988 3.988 4.134 -0.146 RESID 123 (E): CA 59.663 59.663 58.786 0.877 RESID 123 (E): CB 30.790 30.790 29.776 1.014 RESID 123 (E): H 7.499 7.499 8.189 -0.690 RESID 124 (L): N 118.211 118.211 117.845 0.366 RESID 124 (L): HA 3.993 3.993 4.542 -0.549 RESID 124 (L): CA 57.210 57.210 56.543 0.667 RESID 124 (L): CB 41.597 41.597 42.207 -0.610 RESID 124 (L): H 8.020 8.020 8.168 -0.148 RESID 125 (E): N 117.899 117.899 120.077 -2.178 RESID 125 (E): HA 4.018 4.018 4.016 0.002 RESID 125 (E): CA 57.727 57.727 58.866 -1.139 RESID 125 (E): CB 28.412 28.412 29.085 -0.673 RESID 125 (E): H 8.060 8.060 8.290 -0.230 RESID 126 (K): N 118.123 118.123 118.107 0.016 RESID 126 (K): HA 4.101 4.101 4.112 -0.011 RESID 126 (K): CA 57.453 57.453 57.160 0.293 RESID 126 (K): CB 32.551 32.551 32.888 -0.337 RESID 126 (K): H 7.657 7.657 7.902 -0.245 RESID 127 (G): N 106.728 106.728 107.988 -1.260 RESID 127 (G): CA 45.447 45.447 44.346 1.101 RESID 127 (G): H 7.880 7.880 8.103 -0.223 RESID 128 (I): N 117.946 117.946 117.035 0.911 RESID 128 (I): HA 4.106 4.106 4.315 -0.209 RESID 128 (I): CA 61.075 61.075 59.552 1.523 RESID 128 (I): CB 38.968 38.968 37.296 1.672 RESID 128 (I): H 7.816 7.816 8.253 -0.437 RESID 129 (G): N 111.473 111.473 112.823 -1.350 RESID 129 (G): CA 44.442 44.442 44.741 -0.299 RESID 129 (G): H 7.950 7.950 8.450 -0.500 RESID 130 (P): HA 4.283 4.283 4.403 -0.120 RESID 130 (P): CA 62.850 62.850 62.410 0.440 RESID 130 (P): CB 31.610 31.610 32.789 -1.179 RESID 131 (A): N 123.923 123.923 123.984 -0.061 RESID 131 (A): HA 4.163 4.163 4.605 -0.442 RESID 131 (A): CA 52.313 52.313 51.649 0.664 RESID 131 (A): CB 19.000 19.000 19.424 -0.424 RESID 131 (A): H 8.198 8.198 8.390 -0.192 RESID 132 (V): N 119.517 119.517 125.168 -5.651 RESID 132 (V): HA 4.269 4.269 4.387 -0.118 RESID 132 (V): CA 59.423 59.423 60.344 -0.921 RESID 132 (V): CB 32.560 32.560 32.698 -0.138 RESID 132 (V): H 7.825 7.825 8.352 -0.527 RESID 133 (P): HA 4.275 4.275 4.566 -0.291 RESID 133 (P): CA 63.262 63.262 62.594 0.668 RESID 133 (P): CB 31.829 31.829 32.374 -0.545 N HA C CA CB H RESID 3 (T): -1.694 -0.457 ----- 0.294 0.253 0.146 RESID 4 (P): ----- -0.283 ----- -0.435 -1.029 ----- RESID 8 (P): ----- 1.117 ----- 3.290 1.023 ----- RESID 9 (F): -12.499 0.373 ----- -2.366 -1.457 -2.172 RESID 10 (L): 6.369 -0.387 ----- 0.119 3.006 -0.460 RESID 11 (A): 0.287 -0.037 ----- 0.795 -0.562 -0.623 RESID 12 (G): 1.964 ----- ----- 0.261 ----- 0.241 RESID 13 (A): -1.526 -0.372 ----- 0.034 -1.065 0.226 RESID 14 (P): ----- -0.148 ----- 0.198 -0.492 ----- RESID 15 (Q): 2.126 -0.038 ----- -0.767 0.052 0.027 RESID 16 (D): -2.549 -0.148 ----- -0.755 -2.197 0.294 RESID 17 (V): 3.392 0.068 ----- -0.077 -0.664 -0.382 RESID 18 (V): -1.377 -0.436 ----- 0.369 0.235 -0.788 RESID 19 (K): -2.734 -0.070 ----- 0.582 0.751 0.243 RESID 20 (A): -0.803 0.043 ----- 0.185 0.437 -0.043 RESID 21 (F): 1.841 -1.229 ----- -0.130 -0.897 -0.865 RESID 22 (F): -2.985 0.526 ----- 0.747 -0.135 -0.833 RESID 23 (E): 1.212 -0.065 ----- -0.360 -1.545 0.241 RESID 24 (L): 3.438 -0.284 ----- 0.345 -1.202 -0.359 RESID 25 (L): -3.250 -0.766 ----- 0.202 -0.407 -1.053 RESID 26 (K): 3.070 -0.113 ----- 0.022 0.378 -0.690 RESID 27 (K): 1.666 -0.212 ----- 0.365 -1.190 0.439 RESID 28 (D): 1.843 -0.169 ----- -0.517 -2.788 0.090 RESID 29 (E): -0.799 0.004 ----- 0.560 -1.066 -0.572 RESID 30 (T): -1.812 0.072 ----- -1.264 -0.224 -0.112 RESID 31 (K): -0.720 -0.146 ----- 0.747 0.501 -0.004 RESID 32 (T): -2.441 -0.336 ----- 0.000 0.004 -0.130 RESID 33 (D): -2.429 0.015 ----- -1.041 -2.877 0.174 RESID 34 (P): ----- -0.049 ----- 0.114 -0.288 ----- RESID 35 (E): -2.526 -0.235 ----- -0.992 -0.019 -1.604 RESID 36 (I): 2.320 -0.034 ----- 0.272 0.018 0.392 RESID 37 (E): -1.482 1.400 ----- 0.958 0.427 0.629 RESID 38 (K): 1.266 0.300 ----- -0.135 -0.075 -0.032 RESID 39 (D): 0.886 0.076 ----- -0.665 -1.982 0.380 RESID 40 (L): 2.673 -0.189 ----- -0.007 1.134 0.813 RESID 41 (D): 0.751 0.165 ----- -0.239 -0.556 0.203 RESID 42 (A): -2.821 0.287 ----- -0.150 -0.114 -0.172 RESID 43 (W): 4.255 -0.240 ----- 3.889 -0.644 0.657 RESID 44 (V): -2.427 0.016 ----- -0.375 0.553 1.713 RESID 45 (D): 0.489 -0.134 ----- -0.259 -2.394 -0.624 RESID 46 (T): -1.834 -0.263 ----- 1.137 0.527 0.084 RESID 47 (L): -1.702 -0.224 ----- -1.137 0.769 -0.654 RESID 48 (G): 0.619 ----- ----- -0.950 ----- -0.028 RESID 49 (G): 1.486 ----- ----- 1.202 ----- 0.317 RESID 50 (D): 2.160 0.301 ----- -1.920 -1.404 0.304 RESID 51 (Y): -2.484 -0.206 ----- 2.522 0.980 -0.848 RESID 52 (K): 0.264 -0.156 ----- 1.121 1.517 -0.053 RESID 53 (A): 0.458 -0.046 ----- 0.417 -0.350 0.199 RESID 54 (K): -2.042 -0.034 ----- -0.196 1.123 0.356 RESID 55 (F): 2.232 -0.847 ----- 0.618 0.748 1.252 RESID 56 (E): 0.334 0.124 ----- -0.312 -0.699 0.172 RESID 57 (T): 1.223 -0.277 ----- 0.774 -0.132 0.122 RESID 58 (F): 0.280 0.213 ----- 0.485 0.350 -0.601 RESID 59 (K): 0.351 0.319 ----- 0.168 -0.317 0.386 RESID 60 (K): 1.093 0.052 ----- -0.203 0.071 0.266 RESID 61 (E): 0.562 0.147 ----- -1.056 -1.469 -0.068 RESID 62 (M): 1.553 0.032 ----- -0.789 -0.231 -0.295 RESID 63 (K): 2.009 0.047 ----- -0.742 -0.086 -0.171 RESID 64 (A): -0.318 0.048 ----- -0.353 -0.366 -0.396 RESID 65 (K): 0.857 0.075 ----- -1.357 -0.449 -0.223 RESID 66 (E): -0.783 0.017 ----- -0.673 -1.726 -0.186 RESID 67 (A): ----- 0.218 ----- -0.440 -0.433 ----- RESID 68 (E): 0.221 -0.051 ----- -0.923 -1.413 -0.178 RESID 69 (L): -0.933 0.079 ----- -0.278 -0.317 0.200 RESID 70 (A): 1.042 0.141 ----- -0.312 -0.215 -0.512 RESID 71 (K): -0.208 0.053 ----- -0.443 -0.708 -0.551 RESID 72 (A): 1.024 0.098 ----- -0.514 -0.304 -0.030 RESID 73 (H): -0.771 0.301 ----- -2.087 -1.638 -0.259 RESID 74 (E): -0.304 0.029 ----- -1.192 -1.654 -0.437 RESID 75 (E): 3.106 0.037 ----- -0.781 -1.456 -0.069 RESID 76 (A): 0.632 -0.191 ----- 0.018 -1.179 -0.159 RESID 77 (V): -0.548 0.040 ----- -1.145 0.688 -0.315 RESID 78 (A): 5.067 -0.045 ----- -0.675 -0.309 0.161 RESID 79 (K): -1.014 -0.019 ----- -1.488 0.202 -0.449 RESID 80 (M): -0.469 -0.032 ----- -0.899 -0.141 -0.719 RESID 81 (T): 2.858 -0.498 ----- 1.916 -0.834 1.554 RESID 82 (P): ----- -0.250 ----- 0.717 -0.326 ----- RESID 83 (E): -3.052 -0.000 ----- 0.304 -0.828 -0.187 RESID 84 (A): 1.466 -0.019 ----- 0.062 0.530 -0.583 RESID 85 (K): -0.073 -0.182 ----- 0.579 0.571 0.891 RESID 86 (K): 1.247 0.029 ----- -0.064 0.356 0.467 RESID 87 (A): -0.189 0.092 ----- -0.725 0.679 -0.633 RESID 88 (D): -2.032 -0.157 ----- 0.476 0.501 0.475 RESID 89 (A): -0.788 -0.162 ----- 0.080 -0.672 -0.364 RESID 90 (E): -0.811 0.016 ----- -1.147 -0.715 -0.408 RESID 91 (L): 1.017 -0.060 ----- 0.224 0.749 0.196 RESID 92 (S): 0.899 -0.101 ----- -0.127 -0.267 0.101 RESID 93 (K): 0.024 -0.214 ----- -0.037 0.015 -0.677 RESID 94 (I): -2.259 -0.412 ----- 0.534 0.047 -1.021 RESID 95 (A): -1.540 -0.296 ----- 0.778 -0.621 0.043 RESID 96 (E): -2.074 -0.105 ----- -1.729 -1.791 -0.126 RESID 97 (D): -0.086 -0.361 ----- 0.177 -1.510 -0.068 RESID 98 (D): 3.957 0.226 ----- -1.466 -1.427 -0.048 RESID 99 (S): 0.741 0.002 ----- 0.603 0.412 1.060 RESID 100 (L): -3.578 0.401 ----- -1.668 5.172 -0.292 RESID 101 (N): 0.678 -0.139 ----- -1.750 -1.957 0.672 RESID 102 (G): -4.104 ----- ----- 2.777 ----- 0.068 RESID 103 (I): -2.346 -0.010 ----- 1.915 0.684 -0.782 RESID 104 (Q): 2.187 0.082 ----- -0.339 0.474 -0.250 RESID 105 (K): -1.935 -0.367 ----- 1.088 1.599 0.477 RESID 106 (A): ----- -0.169 ----- -3.402 1.620 ----- RESID 107 (Q): -1.383 0.566 ----- -4.281 0.213 0.290 RESID 108 (K): 0.775 -0.013 ----- -0.213 0.272 0.262 RESID 109 (I): 1.404 -0.167 ----- 1.116 1.393 0.264 RESID 110 (Q): -0.425 -0.056 ----- -0.427 -0.530 -0.311 RESID 111 (A): -1.609 -0.124 ----- -0.000 -0.855 -0.379 RESID 112 (I): 3.804 -0.159 ----- -0.055 0.031 -0.563 RESID 113 (Y): -2.001 -0.171 ----- 0.504 0.029 0.032 RESID 114 (K): -2.498 -0.010 ----- 0.387 0.488 -0.372 RESID 115 (T): -7.126 -0.109 ----- 0.132 0.609 -0.208 RESID 116 (L): -3.127 -0.319 ----- 0.433 -0.478 -0.258 RESID 117 (P): ----- 0.034 ----- -0.401 -0.198 ----- RESID 118 (Q): 5.585 -0.371 ----- ----- 0.025 0.185 RESID 119 (S): -3.111 -0.392 ----- 0.418 -0.976 0.461 RESID 120 (V): 0.861 -0.040 ----- 0.623 0.469 -1.095 RESID 121 (K): -0.213 -0.261 ----- 0.603 -0.134 -0.130 RESID 122 (D): -1.658 -0.254 ----- -0.593 -2.201 0.392 RESID 123 (E): 1.057 -0.146 ----- 0.877 1.014 -0.690 RESID 124 (L): 0.366 -0.549 ----- 0.667 -0.610 -0.148 RESID 125 (E): -2.178 0.002 ----- -1.139 -0.673 -0.230 RESID 126 (K): 0.016 -0.011 ----- 0.293 -0.337 -0.245 RESID 127 (G): -1.260 ----- ----- 1.101 ----- -0.223 RESID 128 (I): 0.911 -0.209 ----- 1.523 1.672 -0.437 RESID 129 (G): -1.350 ----- ----- -0.299 ----- -0.500 RESID 130 (P): ----- -0.120 ----- 0.440 -1.179 ----- RESID 131 (A): -0.061 -0.442 ----- 0.664 -0.424 -0.192 RESID 132 (V): -5.651 -0.118 ----- -0.921 -0.138 -0.527 RESID 133 (P): ----- -0.291 ----- 0.668 -0.545 ----- DATA CS_STAT_INFO N RMS: 2.477 ppm Count: 118 Average Difference: 0.191 +/- 2.480 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 135 Average Difference: 0.074 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.091 ppm Count: 128 Average Difference: 0.063 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 1.111 ppm Count: 123 Average Difference: 0.237 +/- 1.090 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 119 Average Difference: 0.103 +/- 0.548 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.560 4.560 4.807 -0.247 RESID 2 (D): CA 53.200 53.200 54.084 -0.884 RESID 2 (D): CB 39.400 39.400 41.820 -2.420 RESID 2 (D): H 8.195 8.195 8.508 -0.313 RESID 3 (T): N 116.354 116.354 115.422 0.932 RESID 3 (T): HA 4.304 4.304 4.481 -0.177 RESID 3 (T): CA 59.975 59.975 60.334 -0.359 RESID 3 (T): CB 69.280 69.280 69.283 -0.003 RESID 3 (T): H 7.870 7.870 8.134 -0.264 RESID 4 (P): HA 4.481 4.481 4.642 -0.161 RESID 4 (P): CA 61.363 61.363 61.834 -0.471 RESID 4 (P): CB 29.998 29.998 31.178 -1.180 RESID 8 (P): HA 4.116 4.116 3.836 0.280 RESID 8 (P): CA 65.392 65.392 61.993 3.399 RESID 8 (P): CB 31.976 31.976 31.416 0.560 RESID 9 (F): N 109.414 109.414 123.089 -13.675 RESID 9 (F): HA 4.486 4.486 3.890 0.596 RESID 9 (F): CA 57.754 57.754 60.082 -2.328 RESID 9 (F): CB 37.396 37.396 38.613 -1.217 RESID 9 (F): H 6.203 6.203 8.484 -2.281 RESID 10 (L): N 117.913 117.913 112.871 5.042 RESID 10 (L): HA 4.295 4.295 4.165 0.130 RESID 10 (L): CA 52.749 52.749 53.883 -1.135 RESID 10 (L): CB 42.361 42.361 40.822 1.539 RESID 10 (L): H 6.980 6.980 7.449 -0.469 RESID 11 (A): N 123.765 123.765 123.334 0.431 RESID 11 (A): HA 3.865 3.865 3.922 -0.057 RESID 11 (A): CA 54.417 54.417 53.040 1.377 RESID 11 (A): CB 17.938 17.938 18.560 -0.622 RESID 11 (A): H 6.998 6.998 7.387 -0.389 RESID 12 (G): N 112.408 112.408 108.279 4.129 RESID 12 (G): CA 45.234 45.234 44.637 0.597 RESID 12 (G): H 8.746 8.746 8.267 0.479 RESID 13 (A): N 123.861 123.861 123.636 0.225 RESID 13 (A): HA 4.579 4.579 4.938 -0.359 RESID 13 (A): CA 50.797 50.797 50.349 0.448 RESID 13 (A): CB 18.003 18.003 20.084 -2.081 RESID 13 (A): H 7.904 7.904 7.864 0.040 RESID 14 (P): HA 4.487 4.487 4.637 -0.150 RESID 14 (P): CA 62.432 62.432 62.084 0.348 RESID 14 (P): CB 32.436 32.436 32.900 -0.464 RESID 15 (Q): N 121.929 121.929 119.788 2.141 RESID 15 (Q): HA 3.934 3.934 3.962 -0.028 RESID 15 (Q): CA 59.199 59.199 60.146 -0.947 RESID 15 (Q): CB 28.505 28.505 28.465 0.040 RESID 15 (Q): H 8.878 8.878 8.850 0.028 RESID 16 (D): N 115.696 115.696 117.728 -2.032 RESID 16 (D): HA 4.284 4.284 4.437 -0.153 RESID 16 (D): CA 56.587 56.587 57.445 -0.858 RESID 16 (D): CB 38.294 38.294 40.457 -2.163 RESID 16 (D): H 8.952 8.952 8.705 0.247 RESID 17 (V): N 123.529 123.529 120.055 3.474 RESID 17 (V): HA 3.876 3.876 3.908 -0.032 RESID 17 (V): CA 65.943 65.943 65.644 0.299 RESID 17 (V): CB 31.636 31.636 32.158 -0.522 RESID 17 (V): H 7.339 7.339 7.674 -0.335 RESID 18 (V): N 119.813 119.813 121.512 -1.699 RESID 18 (V): HA 3.311 3.311 3.751 -0.440 RESID 18 (V): CA 67.455 67.455 67.609 -0.154 RESID 18 (V): CB 31.677 31.677 31.195 0.482 RESID 18 (V): H 7.319 7.319 8.464 -1.145 RESID 19 (K): N 117.257 117.257 120.174 -2.917 RESID 19 (K): HA 4.031 4.031 4.116 -0.085 RESID 19 (K): CA 59.735 59.735 59.143 0.592 RESID 19 (K): CB 32.444 32.444 31.753 0.691 RESID 19 (K): H 8.527 8.527 8.281 0.246 RESID 20 (A): N 120.943 120.943 121.991 -1.048 RESID 20 (A): HA 3.961 3.961 3.919 0.042 RESID 20 (A): CA 55.018 55.018 55.025 -0.007 RESID 20 (A): CB 18.176 18.176 18.034 0.142 RESID 20 (A): H 7.436 7.436 7.484 -0.048 RESID 21 (F): N 121.447 121.447 119.708 1.739 RESID 21 (F): HA 2.814 2.814 4.007 -1.193 RESID 21 (F): CA 60.563 60.563 60.886 -0.323 RESID 21 (F): CB 37.747 37.747 38.800 -1.053 RESID 21 (F): H 7.709 7.709 8.439 -0.730 RESID 22 (F): N 115.993 115.993 119.458 -3.465 RESID 22 (F): HA 3.760 3.760 3.271 0.489 RESID 22 (F): CA 62.463 62.463 61.612 0.851 RESID 22 (F): CB 38.280 38.280 38.582 -0.302 RESID 22 (F): H 7.500 7.500 8.519 -1.019 RESID 23 (E): N 120.666 120.666 119.518 1.148 RESID 23 (E): HA 3.940 3.940 3.968 -0.028 RESID 23 (E): CA 58.700 58.700 59.277 -0.577 RESID 23 (E): CB 28.070 28.070 29.584 -1.514 RESID 23 (E): H 8.306 8.306 8.141 0.165 RESID 24 (L): N 124.143 124.143 121.081 3.062 RESID 24 (L): HA 3.725 3.725 4.017 -0.292 RESID 24 (L): CA 58.092 58.092 57.739 0.353 RESID 24 (L): CB 40.996 40.996 42.053 -1.057 RESID 24 (L): H 7.479 7.479 7.808 -0.329 RESID 25 (L): N 116.878 116.878 119.826 -2.948 RESID 25 (L): HA 3.522 3.522 3.899 -0.377 RESID 25 (L): CA 57.826 57.826 57.172 0.654 RESID 25 (L): CB 41.024 41.024 40.634 0.390 RESID 25 (L): H 7.347 7.347 8.261 -0.914 RESID 26 (K): N 118.460 118.460 118.252 0.208 RESID 26 (K): HA 3.961 3.961 3.974 -0.013 RESID 26 (K): CA 58.700 58.700 59.129 -0.429 RESID 26 (K): CB 32.151 32.151 31.866 0.285 RESID 26 (K): H 7.528 7.528 8.135 -0.607 RESID 27 (K): N 121.136 121.136 118.559 2.577 RESID 27 (K): HA 3.964 3.964 4.219 -0.255 RESID 27 (K): CA 58.842 58.842 58.611 0.231 RESID 27 (K): CB 31.953 31.953 32.890 -0.937 RESID 27 (K): H 8.122 8.122 7.507 0.615 RESID 28 (D): N 116.768 116.768 118.502 -1.734 RESID 28 (D): HA 4.622 4.622 4.798 -0.176 RESID 28 (D): CA 52.540 52.540 54.250 -1.710 RESID 28 (D): CB 37.756 37.756 40.151 -2.395 RESID 28 (D): H 7.786 7.786 7.707 0.079 RESID 29 (E): N 119.405 119.405 120.140 -0.735 RESID 29 (E): HA 4.052 4.052 4.162 -0.110 RESID 29 (E): CA 59.400 59.400 59.151 0.249 RESID 29 (E): CB 28.547 28.547 28.775 -0.228 RESID 29 (E): H 7.231 7.231 8.100 -0.869 RESID 30 (T): N 105.811 105.811 112.305 -6.494 RESID 30 (T): HA 4.421 4.421 4.463 -0.042 RESID 30 (T): CA 61.089 61.089 61.432 -0.343 RESID 30 (T): CB 68.781 68.781 69.359 -0.578 RESID 30 (T): H 7.894 7.894 8.023 -0.129 RESID 31 (K): N 122.194 122.194 122.841 -0.647 RESID 31 (K): HA 4.485 4.485 4.384 0.101 RESID 31 (K): CA 56.190 56.190 56.327 -0.137 RESID 31 (K): CB 34.060 34.060 33.046 1.014 RESID 31 (K): H 7.650 7.650 7.627 0.023 RESID 32 (T): N 109.072 109.072 111.738 -2.666 RESID 32 (T): HA 4.233 4.233 4.488 -0.255 RESID 32 (T): CA 60.798 60.798 59.892 0.906 RESID 32 (T): CB 70.446 70.446 71.076 -0.630 RESID 32 (T): H 7.787 7.787 7.874 -0.087 RESID 33 (D): N 120.385 120.385 122.305 -1.920 RESID 33 (D): HA 4.594 4.594 4.477 0.117 RESID 33 (D): CA 58.770 58.770 59.859 -1.089 RESID 33 (D): CB 37.192 37.192 39.263 -2.071 RESID 33 (D): H 9.280 9.280 9.040 0.240 RESID 34 (P): HA 4.268 4.268 4.467 -0.199 RESID 34 (P): CA 65.956 65.956 65.797 0.159 RESID 34 (P): CB 31.185 31.185 31.430 -0.245 RESID 35 (E): N 116.576 116.576 118.811 -2.235 RESID 35 (E): HA 3.936 3.936 4.133 -0.197 RESID 35 (E): CA 58.500 58.500 59.505 -1.005 RESID 35 (E): CB 29.201 29.201 29.144 0.057 RESID 35 (E): H 7.019 7.019 8.624 -1.605 RESID 36 (I): N 122.127 122.127 120.023 2.104 RESID 36 (I): HA 3.606 3.606 3.736 -0.130 RESID 36 (I): CA 65.649 65.649 65.660 -0.011 RESID 36 (I): CB 38.181 38.181 38.389 -0.208 RESID 36 (I): H 8.369 8.369 8.319 0.050 RESID 37 (E): N 117.968 117.968 120.297 -2.329 RESID 37 (E): HA 3.924 3.924 3.064 0.860 RESID 37 (E): CA 59.520 59.520 59.573 -0.053 RESID 37 (E): CB 28.326 28.326 29.107 -0.781 RESID 37 (E): H 8.353 8.353 8.334 0.019 RESID 38 (K): N 118.828 118.828 119.095 -0.267 RESID 38 (K): HA 4.094 4.094 3.881 0.213 RESID 38 (K): CA 59.700 59.700 59.677 0.023 RESID 38 (K): CB 32.180 32.180 32.112 0.068 RESID 38 (K): H 7.520 7.520 8.084 -0.564 RESID 39 (D): N 120.922 120.922 119.722 1.200 RESID 39 (D): HA 4.447 4.447 4.403 0.044 RESID 39 (D): CA 56.500 56.500 56.997 -0.497 RESID 39 (D): CB 38.908 38.908 40.865 -1.957 RESID 39 (D): H 7.848 7.848 7.534 0.314 RESID 40 (L): N 123.185 123.185 119.638 3.547 RESID 40 (L): HA 4.148 4.148 4.279 -0.131 RESID 40 (L): CA 58.298 58.298 58.423 -0.125 RESID 40 (L): CB 42.370 42.370 41.246 1.124 RESID 40 (L): H 8.976 8.976 8.211 0.765 RESID 41 (D): N 119.246 119.246 119.115 0.131 RESID 41 (D): HA 4.227 4.227 4.093 0.134 RESID 41 (D): CA 56.998 56.998 57.139 -0.141 RESID 41 (D): CB 39.586 39.586 40.231 -0.645 RESID 41 (D): H 8.611 8.611 7.899 0.712 RESID 42 (A): N 119.387 119.387 121.925 -2.538 RESID 42 (A): HA 4.066 4.066 3.949 0.117 RESID 42 (A): CA 54.622 54.622 55.077 -0.455 RESID 42 (A): CB 18.006 18.006 18.037 -0.031 RESID 42 (A): H 7.614 7.614 7.981 -0.367 RESID 43 (W): N 120.382 120.382 117.306 3.076 RESID 43 (W): HA 4.227 4.227 4.422 -0.195 RESID 43 (W): CA 61.613 61.613 58.288 3.325 RESID 43 (W): CB 28.230 28.230 28.936 -0.706 RESID 43 (W): H 8.121 8.121 7.455 0.666 RESID 44 (V): N 120.028 120.028 123.081 -3.053 RESID 44 (V): HA 2.863 2.863 2.595 0.268 RESID 44 (V): CA 65.694 65.694 65.729 -0.035 RESID 44 (V): CB 30.825 30.825 31.049 -0.224 RESID 44 (V): H 9.040 9.040 7.395 1.645 RESID 45 (D): N 118.438 118.438 117.281 1.157 RESID 45 (D): HA 4.319 4.319 4.360 -0.041 RESID 45 (D): CA 56.000 56.000 56.238 -0.238 RESID 45 (D): CB 38.500 38.500 40.980 -2.480 RESID 45 (D): H 7.485 7.485 8.237 -0.752 RESID 46 (T): N 110.299 110.299 112.911 -2.612 RESID 46 (T): HA 4.180 4.180 4.335 -0.155 RESID 46 (T): CA 63.252 63.252 62.547 0.705 RESID 46 (T): CB 70.112 70.112 69.598 0.514 RESID 46 (T): H 7.580 7.580 7.555 0.025 RESID 47 (L): N 120.158 120.158 121.439 -1.281 RESID 47 (L): HA 3.838 3.838 4.094 -0.256 RESID 47 (L): CA 55.604 55.604 56.968 -1.364 RESID 47 (L): CB 43.115 43.115 42.392 0.723 RESID 47 (L): H 7.022 7.022 7.490 -0.468 RESID 48 (G): N 104.927 104.927 104.015 0.912 RESID 48 (G): CA 44.500 44.500 44.950 -0.450 RESID 48 (G): H 7.667 7.667 7.423 0.244 RESID 49 (G): N 108.141 108.141 107.105 1.036 RESID 49 (G): CA 46.819 46.819 45.317 1.502 RESID 49 (G): H 8.533 8.533 8.312 0.221 RESID 50 (D): N 122.133 122.133 119.134 2.999 RESID 50 (D): HA 4.821 4.821 4.469 0.352 RESID 50 (D): CA 52.962 52.962 54.282 -1.320 RESID 50 (D): CB 39.400 39.400 41.180 -1.780 RESID 50 (D): H 8.335 8.335 8.076 0.259 RESID 51 (Y): N 116.727 116.727 118.970 -2.243 RESID 51 (Y): HA 4.026 4.026 4.057 -0.031 RESID 51 (Y): CA 62.982 62.982 60.173 2.809 RESID 51 (Y): CB 38.425 38.425 37.672 0.752 RESID 51 (Y): H 7.307 7.307 8.287 -0.980 RESID 52 (K): N 119.945 119.945 119.936 0.009 RESID 52 (K): HA 3.881 3.881 4.083 -0.202 RESID 52 (K): CA 60.138 60.138 59.293 0.845 RESID 52 (K): CB 32.016 32.016 31.596 0.420 RESID 52 (K): H 8.370 8.370 8.429 -0.059 RESID 53 (A): N 121.977 121.977 122.333 -0.356 RESID 53 (A): HA 4.098 4.098 4.306 -0.208 RESID 53 (A): CA 55.203 55.203 54.615 0.588 RESID 53 (A): CB 17.795 17.795 18.368 -0.573 RESID 53 (A): H 7.913 7.913 7.579 0.334 RESID 54 (K): N 117.600 117.600 119.868 -2.268 RESID 54 (K): HA 4.075 4.075 3.984 0.091 RESID 54 (K): CA 59.428 59.428 59.413 0.015 RESID 54 (K): CB 33.451 33.451 32.011 1.440 RESID 54 (K): H 7.963 7.963 7.578 0.385 RESID 55 (F): N 123.083 123.083 119.753 3.330 RESID 55 (F): HA 3.917 3.917 4.362 -0.445 RESID 55 (F): CA 60.008 60.008 60.552 -0.544 RESID 55 (F): CB 39.665 39.665 39.116 0.549 RESID 55 (F): H 8.967 8.967 8.297 0.670 RESID 56 (E): N 118.603 118.603 118.370 0.233 RESID 56 (E): HA 3.705 3.705 3.556 0.149 RESID 56 (E): CA 58.898 58.898 59.389 -0.491 RESID 56 (E): CB 27.915 27.915 29.028 -1.113 RESID 56 (E): H 8.514 8.514 8.354 0.160 RESID 57 (T): N 117.055 117.055 115.806 1.249 RESID 57 (T): HA 3.803 3.803 4.146 -0.343 RESID 57 (T): CA 66.912 66.912 66.016 0.896 RESID 57 (T): CB 68.800 68.800 68.871 -0.071 RESID 57 (T): H 7.997 7.997 7.862 0.135 RESID 58 (F): N 123.608 123.608 122.425 1.183 RESID 58 (F): HA 4.310 4.310 4.252 0.058 RESID 58 (F): CA 60.800 60.800 62.107 -1.307 RESID 58 (F): CB 38.994 38.994 39.000 -0.006 RESID 58 (F): H 7.898 7.898 9.000 -1.102 RESID 59 (K): N 119.410 119.410 120.214 -0.804 RESID 59 (K): HA 3.411 3.411 4.107 -0.696 RESID 59 (K): CA 59.959 59.959 59.996 -0.037 RESID 59 (K): CB 31.609 31.609 32.367 -0.758 RESID 59 (K): H 8.337 8.337 8.602 -0.265 RESID 60 (K): N 119.497 119.497 117.567 1.930 RESID 60 (K): HA 3.837 3.837 3.917 -0.080 RESID 60 (K): CA 59.698 59.698 59.539 0.159 RESID 60 (K): CB 32.297 32.297 31.846 0.451 RESID 60 (K): H 7.612 7.612 7.447 0.165 RESID 61 (E): N 120.540 120.540 120.720 -0.180 RESID 61 (E): HA 3.998 3.998 3.945 0.053 RESID 61 (E): CA 58.700 58.700 59.226 -0.526 RESID 61 (E): CB 28.053 28.053 29.393 -1.340 RESID 61 (E): H 8.071 8.071 7.846 0.225 RESID 62 (M): N 121.290 121.290 119.059 2.231 RESID 62 (M): HA 4.097 4.097 4.130 -0.033 RESID 62 (M): CA 57.200 57.200 58.130 -0.930 RESID 62 (M): CB 31.803 31.803 32.366 -0.563 RESID 62 (M): H 8.133 8.133 8.580 -0.447 RESID 63 (K): N 120.378 120.378 119.368 1.010 RESID 63 (K): HA 3.945 3.945 3.928 0.017 RESID 63 (K): CA 59.000 59.000 59.899 -0.899 RESID 63 (K): CB 32.010 32.010 32.105 -0.095 RESID 63 (K): H 7.842 7.842 8.336 -0.494 RESID 64 (A): N 122.025 122.025 122.807 -0.782 RESID 64 (A): HA 4.140 4.140 4.019 0.121 RESID 64 (A): CA 54.860 54.860 55.223 -0.363 RESID 64 (A): CB 17.803 17.803 18.325 -0.522 RESID 64 (A): H 7.664 7.664 8.130 -0.466 RESID 65 (K): N 119.948 119.948 119.194 0.754 RESID 65 (K): HA 3.999 3.999 3.910 0.089 RESID 65 (K): CA 58.722 58.722 60.112 -1.391 RESID 65 (K): CB 31.998 31.998 32.375 -0.377 RESID 65 (K): H 7.982 7.982 8.117 -0.135 RESID 66 (E): N 118.632 118.632 119.157 -0.525 RESID 66 (E): HA 4.034 4.034 4.021 0.013 RESID 66 (E): CA 58.922 58.922 59.407 -0.485 RESID 66 (E): CB 27.846 27.846 29.752 -1.906 RESID 66 (E): H 8.261 8.261 8.369 -0.108 RESID 67 (A): HA 4.181 4.181 3.992 0.189 RESID 67 (A): CA 54.887 54.887 55.400 -0.513 RESID 67 (A): CB 17.858 17.858 18.234 -0.376 RESID 68 (E): N 119.398 119.398 119.486 -0.088 RESID 68 (E): HA 3.911 3.911 4.031 -0.120 RESID 68 (E): CA 58.632 58.632 59.490 -0.858 RESID 68 (E): CB 28.262 28.262 29.590 -1.328 RESID 68 (E): H 7.829 7.829 8.033 -0.204 RESID 69 (L): N 119.871 119.871 120.782 -0.911 RESID 69 (L): HA 4.038 4.038 3.958 0.080 RESID 69 (L): CA 58.087 58.087 58.410 -0.323 RESID 69 (L): CB 41.580 41.580 41.798 -0.218 RESID 69 (L): H 8.428 8.428 8.115 0.313 RESID 70 (A): N 122.464 122.464 120.992 1.472 RESID 70 (A): HA 4.160 4.160 3.959 0.201 RESID 70 (A): CA 54.831 54.831 55.189 -0.358 RESID 70 (A): CB 18.000 18.000 18.142 -0.142 RESID 70 (A): H 8.091 8.091 8.456 -0.365 RESID 71 (K): N 119.708 119.708 119.750 -0.042 RESID 71 (K): HA 4.087 4.087 4.016 0.071 RESID 71 (K): CA 58.836 58.836 59.666 -0.830 RESID 71 (K): CB 31.610 31.610 32.561 -0.951 RESID 71 (K): H 7.674 7.674 8.337 -0.663 RESID 72 (A): N 122.287 122.287 121.606 0.681 RESID 72 (A): HA 4.131 4.131 3.997 0.134 RESID 72 (A): CA 54.745 54.745 55.331 -0.586 RESID 72 (A): CB 17.735 17.735 18.125 -0.390 RESID 72 (A): H 7.902 7.902 8.003 -0.101 RESID 73 (H): N 118.207 118.207 118.706 -0.499 RESID 73 (H): HA 4.393 4.393 4.216 0.177 RESID 73 (H): CA 58.011 58.011 60.346 -2.335 RESID 73 (H): CB 28.480 28.480 30.071 -1.591 RESID 73 (H): H 8.458 8.458 8.560 -0.102 RESID 74 (E): N 119.264 119.264 119.380 -0.116 RESID 74 (E): HA 3.906 3.906 3.952 -0.046 RESID 74 (E): CA 58.828 58.828 60.189 -1.361 RESID 74 (E): CB 27.939 27.939 29.438 -1.499 RESID 74 (E): H 8.226 8.226 8.596 -0.370 RESID 75 (E): N 122.303 122.303 119.033 3.270 RESID 75 (E): HA 4.083 4.083 4.015 0.068 RESID 75 (E): CA 58.251 58.251 59.001 -0.750 RESID 75 (E): CB 28.219 28.219 29.512 -1.293 RESID 75 (E): H 7.919 7.919 8.086 -0.167 RESID 76 (A): N 121.624 121.624 120.670 0.954 RESID 76 (A): HA 3.997 3.997 4.157 -0.160 RESID 76 (A): CA 54.697 54.697 54.584 0.113 RESID 76 (A): CB 17.587 17.587 18.695 -1.108 RESID 76 (A): H 7.671 7.671 7.735 -0.064 RESID 77 (V): N 119.173 119.173 119.385 -0.212 RESID 77 (V): HA 3.804 3.804 3.674 0.130 RESID 77 (V): CA 64.432 64.432 65.238 -0.806 RESID 77 (V): CB 32.372 32.372 31.343 1.029 RESID 77 (V): H 8.045 8.045 8.225 -0.180 RESID 78 (A): N 126.902 126.902 122.616 4.286 RESID 78 (A): HA 4.044 4.044 4.052 -0.008 RESID 78 (A): CA 54.153 54.153 54.890 -0.737 RESID 78 (A): CB 18.323 18.323 18.413 -0.090 RESID 78 (A): H 8.138 8.138 7.826 0.312 RESID 79 (K): N 114.908 114.908 116.288 -1.380 RESID 79 (K): HA 4.313 4.313 4.287 0.026 RESID 79 (K): CA 55.600 55.600 56.741 -1.141 RESID 79 (K): CB 32.718 32.718 32.357 0.361 RESID 79 (K): H 7.198 7.198 7.711 -0.513 RESID 80 (M): N 120.096 120.096 121.010 -0.914 RESID 80 (M): HA 4.418 4.418 4.625 -0.207 RESID 80 (M): CA 56.500 56.500 54.514 1.986 RESID 80 (M): CB 33.887 33.887 33.296 0.591 RESID 80 (M): H 7.541 7.541 7.848 -0.306 RESID 81 (T): N 113.534 113.534 112.698 0.836 RESID 81 (T): HA 4.346 4.346 4.367 -0.021 RESID 81 (T): CA 61.327 61.327 61.089 0.238 RESID 81 (T): CB 68.579 68.579 67.703 0.876 RESID 81 (T): H 9.290 9.290 8.220 1.070 RESID 82 (P): HA 4.052 4.052 4.139 -0.087 RESID 82 (P): CA 65.940 65.940 65.158 0.782 RESID 82 (P): CB 31.828 31.828 31.764 0.064 RESID 83 (E): N 116.084 116.084 119.481 -3.397 RESID 83 (E): HA 3.967 3.967 3.826 0.141 RESID 83 (E): CA 59.600 59.600 59.130 0.470 RESID 83 (E): CB 28.316 28.316 27.864 0.452 RESID 83 (E): H 8.662 8.662 8.532 0.130 RESID 84 (A): N 124.175 124.175 123.661 0.514 RESID 84 (A): HA 4.057 4.057 3.994 0.063 RESID 84 (A): CA 55.000 55.000 54.923 0.077 RESID 84 (A): CB 18.595 18.595 18.064 0.530 RESID 84 (A): H 7.695 7.695 8.066 -0.371 RESID 85 (K): N 118.796 118.796 117.874 0.922 RESID 85 (K): HA 3.760 3.760 3.923 -0.163 RESID 85 (K): CA 60.277 60.277 59.786 0.491 RESID 85 (K): CB 32.764 32.764 32.086 0.678 RESID 85 (K): H 8.529 8.529 7.595 0.934 RESID 86 (K): N 119.995 119.995 118.714 1.281 RESID 86 (K): HA 4.003 4.003 4.041 -0.038 RESID 86 (K): CA 59.200 59.200 59.056 0.144 RESID 86 (K): CB 32.356 32.356 32.008 0.348 RESID 86 (K): H 7.835 7.835 7.300 0.535 RESID 87 (A): N 121.918 121.918 122.739 -0.821 RESID 87 (A): HA 4.089 4.089 4.027 0.062 RESID 87 (A): CA 54.663 54.663 55.262 -0.599 RESID 87 (A): CB 18.759 18.759 18.418 0.341 RESID 87 (A): H 7.564 7.564 8.017 -0.453 RESID 88 (D): N 116.921 116.921 119.369 -2.448 RESID 88 (D): HA 4.187 4.187 4.274 -0.087 RESID 88 (D): CA 57.581 57.581 58.311 -0.730 RESID 88 (D): CB 41.453 41.453 40.632 0.821 RESID 88 (D): H 8.819 8.819 8.234 0.585 RESID 89 (A): N 122.006 122.006 122.518 -0.512 RESID 89 (A): HA 4.066 4.066 3.962 0.104 RESID 89 (A): CA 55.187 55.187 55.288 -0.101 RESID 89 (A): CB 17.760 17.760 18.183 -0.423 RESID 89 (A): H 7.993 7.993 8.375 -0.382 RESID 90 (E): N 118.271 118.271 120.237 -1.966 RESID 90 (E): HA 4.009 4.009 3.994 0.015 RESID 90 (E): CA 58.693 58.693 59.507 -0.814 RESID 90 (E): CB 28.499 28.499 29.448 -0.949 RESID 90 (E): H 7.748 7.748 8.051 -0.303 RESID 91 (L): N 120.597 120.597 120.635 -0.038 RESID 91 (L): HA 3.963 3.963 4.056 -0.093 RESID 91 (L): CA 58.115 58.115 57.993 0.122 RESID 91 (L): CB 41.618 41.618 42.001 -0.383 RESID 91 (L): H 8.433 8.433 8.113 0.320 RESID 92 (S): N 115.986 115.986 114.125 1.861 RESID 92 (S): HA 4.029 4.029 4.241 -0.212 RESID 92 (S): CA 61.657 61.657 61.599 0.058 RESID 92 (S): CB 62.726 62.726 63.111 -0.385 RESID 92 (S): H 8.553 8.553 8.094 0.460 RESID 93 (K): N 120.638 120.638 121.145 -0.507 RESID 93 (K): HA 3.854 3.854 4.098 -0.244 RESID 93 (K): CA 59.000 59.000 59.153 -0.153 RESID 93 (K): CB 32.243 32.243 32.244 -0.001 RESID 93 (K): H 7.466 7.466 8.018 -0.552 RESID 94 (I): N 118.236 118.236 120.952 -2.716 RESID 94 (I): HA 3.733 3.733 4.157 -0.424 RESID 94 (I): CA 63.836 63.836 62.532 1.304 RESID 94 (I): CB 38.142 38.142 38.002 0.140 RESID 94 (I): H 7.157 7.157 8.207 -1.050 RESID 95 (A): N 119.817 119.817 118.849 0.968 RESID 95 (A): HA 3.812 3.812 4.158 -0.346 RESID 95 (A): CA 55.322 55.322 54.135 1.187 RESID 95 (A): CB 18.397 18.397 18.946 -0.549 RESID 95 (A): H 7.829 7.829 7.643 0.186 RESID 96 (E): N 113.237 113.237 116.281 -3.044 RESID 96 (E): HA 4.269 4.269 4.525 -0.256 RESID 96 (E): CA 54.700 54.700 56.648 -1.948 RESID 96 (E): CB 28.568 28.568 31.783 -3.215 RESID 96 (E): H 7.550 7.550 7.859 -0.309 RESID 97 (D): N 120.540 120.540 119.655 0.885 RESID 97 (D): HA 4.432 4.432 4.688 -0.256 RESID 97 (D): CA 54.130 54.130 53.672 0.459 RESID 97 (D): CB 39.731 39.731 42.262 -2.531 RESID 97 (D): H 7.272 7.272 8.178 -0.906 RESID 98 (D): N 125.783 125.783 122.272 3.511 RESID 98 (D): HA 4.657 4.657 4.540 0.117 RESID 98 (D): CA 54.640 54.640 55.477 -0.837 RESID 98 (D): CB 39.220 39.220 40.497 -1.277 RESID 98 (D): H 8.542 8.542 8.553 -0.011 RESID 99 (S): N 115.044 115.044 113.850 1.194 RESID 99 (S): HA 4.401 4.401 4.577 -0.176 RESID 99 (S): CA 59.404 59.404 58.031 1.373 RESID 99 (S): CB 64.033 64.033 64.110 -0.077 RESID 99 (S): H 8.799 8.799 7.968 0.831 RESID 100 (L): N 121.409 121.409 125.590 -4.181 RESID 100 (L): HA 4.652 4.652 4.291 0.361 RESID 100 (L): CA 52.837 52.837 54.207 -1.370 RESID 100 (L): CB 45.132 45.132 41.174 3.958 RESID 100 (L): H 7.105 7.105 7.696 -0.591 RESID 101 (N): N 121.800 121.800 122.483 -0.683 RESID 101 (N): HA 4.701 4.701 4.594 0.107 RESID 101 (N): CA 51.205 51.205 53.617 -2.412 RESID 101 (N): CB 38.435 38.435 39.106 -0.671 RESID 101 (N): H 8.632 8.632 7.908 0.724 RESID 102 (G): N 105.125 105.125 106.300 -1.175 RESID 102 (G): CA 48.004 48.004 45.065 2.939 RESID 102 (G): H 8.687 8.687 8.517 0.170 RESID 103 (I): N 123.494 123.494 122.689 0.805 RESID 103 (I): HA 3.824 3.824 3.703 0.121 RESID 103 (I): CA 64.189 64.189 62.881 1.308 RESID 103 (I): CB 38.158 38.158 38.027 0.131 RESID 103 (I): H 7.677 7.677 8.095 -0.418 RESID 104 (Q): N 120.535 120.535 117.838 2.697 RESID 104 (Q): HA 4.018 4.018 3.881 0.137 RESID 104 (Q): CA 58.376 58.376 60.045 -1.669 RESID 104 (Q): CB 28.031 28.031 27.797 0.234 RESID 104 (Q): H 8.428 8.428 8.681 -0.253 RESID 105 (K): N 118.211 118.211 119.510 -1.299 RESID 105 (K): HA 3.615 3.615 4.007 -0.392 RESID 105 (K): CA 60.525 60.525 58.788 1.737 RESID 105 (K): CB 33.527 33.527 31.637 1.890 RESID 105 (K): H 8.563 8.563 7.627 0.936 RESID 106 (A): HA 3.940 3.940 4.001 -0.061 RESID 106 (A): CA 51.537 51.537 55.061 -3.524 RESID 106 (A): CB 19.300 19.300 17.989 1.311 RESID 107 (Q): N 117.717 117.717 118.311 -0.594 RESID 107 (Q): HA 4.556 4.556 3.951 0.605 RESID 107 (Q): CA 55.000 55.000 59.305 -4.305 RESID 107 (Q): CB 28.769 28.769 28.697 0.072 RESID 107 (Q): H 8.666 8.666 8.562 0.104 RESID 108 (K): N 120.998 120.998 120.343 0.655 RESID 108 (K): HA 3.994 3.994 3.982 0.012 RESID 108 (K): CA 59.519 59.519 59.886 -0.367 RESID 108 (K): CB 32.635 32.635 32.302 0.333 RESID 108 (K): H 8.065 8.065 7.952 0.113 RESID 109 (I): N 120.913 120.913 119.272 1.641 RESID 109 (I): HA 3.493 3.493 3.718 -0.225 RESID 109 (I): CA 65.669 65.669 63.433 2.236 RESID 109 (I): CB 38.153 38.153 36.450 1.703 RESID 109 (I): H 8.560 8.560 8.102 0.458 RESID 110 (Q): N 118.820 118.820 119.196 -0.376 RESID 110 (Q): HA 3.993 3.993 3.989 0.004 RESID 110 (Q): CA 58.900 58.900 59.232 -0.332 RESID 110 (Q): CB 28.128 28.128 28.399 -0.271 RESID 110 (Q): H 8.130 8.130 8.127 0.003 RESID 111 (A): N 120.358 120.358 122.783 -2.425 RESID 111 (A): HA 4.031 4.031 4.021 0.010 RESID 111 (A): CA 54.800 54.800 55.485 -0.685 RESID 111 (A): CB 17.970 17.970 18.601 -0.631 RESID 111 (A): H 7.655 7.655 8.146 -0.491 RESID 112 (I): N 117.936 117.936 116.581 1.355 RESID 112 (I): HA 3.730 3.730 3.901 -0.171 RESID 112 (I): CA 63.853 63.853 64.157 -0.304 RESID 112 (I): CB 38.161 38.161 37.597 0.564 RESID 112 (I): H 7.486 7.486 8.295 -0.809 RESID 113 (Y): N 121.429 121.429 120.673 0.756 RESID 113 (Y): HA 3.887 3.887 4.199 -0.312 RESID 113 (Y): CA 62.354 62.354 60.776 1.578 RESID 113 (Y): CB 38.513 38.513 39.026 -0.513 RESID 113 (Y): H 8.601 8.601 8.244 0.357 RESID 114 (K): N 115.456 115.456 117.193 -1.737 RESID 114 (K): HA 4.048 4.048 4.247 -0.199 RESID 114 (K): CA 58.800 58.800 58.284 0.516 RESID 114 (K): CB 32.601 32.601 33.033 -0.432 RESID 114 (K): H 7.882 7.882 8.424 -0.542 RESID 115 (T): N 106.935 106.935 112.188 -5.253 RESID 115 (T): HA 4.338 4.338 4.403 -0.065 RESID 115 (T): CA 61.624 61.624 60.779 0.845 RESID 115 (T): CB 70.127 70.127 69.100 1.027 RESID 115 (T): H 7.450 7.450 7.485 -0.035 RESID 116 (L): N 123.049 123.049 120.627 2.422 RESID 116 (L): HA 4.498 4.498 4.321 0.177 RESID 116 (L): CA 52.733 52.733 53.028 -0.295 RESID 116 (L): CB 41.762 41.762 39.968 1.794 RESID 116 (L): H 7.238 7.238 7.244 -0.006 RESID 117 (P): HA 4.482 4.482 4.451 0.031 RESID 117 (P): CA 62.190 62.190 62.419 -0.229 RESID 117 (P): CB 32.454 32.454 32.717 -0.263 RESID 118 (Q): N 124.699 124.699 121.001 3.698 RESID 118 (Q): HA 3.599 3.599 3.905 -0.306 RESID 118 (Q): CB 28.200 28.200 28.122 0.078 RESID 118 (Q): H 8.997 8.997 8.862 0.135 RESID 119 (S): N 112.132 112.132 114.909 -2.777 RESID 119 (S): HA 3.870 3.870 4.153 -0.283 RESID 119 (S): CA 61.300 61.300 62.009 -0.709 RESID 119 (S): CB 61.791 61.791 62.647 -0.856 RESID 119 (S): H 8.756 8.756 8.463 0.293 RESID 120 (V): N 123.339 123.339 121.450 1.889 RESID 120 (V): HA 3.823 3.823 3.711 0.112 RESID 120 (V): CA 65.403 65.403 65.296 0.107 RESID 120 (V): CB 31.735 31.735 31.453 0.283 RESID 120 (V): H 6.866 6.866 7.636 -0.770 RESID 121 (K): N 120.053 120.053 120.183 -0.130 RESID 121 (K): HA 3.655 3.655 3.918 -0.263 RESID 121 (K): CA 61.064 61.064 59.507 1.557 RESID 121 (K): CB 31.951 31.951 31.761 0.190 RESID 121 (K): H 7.805 7.805 7.612 0.193 RESID 122 (D): N 117.269 117.269 119.108 -1.839 RESID 122 (D): HA 4.295 4.295 4.435 -0.140 RESID 122 (D): CA 56.694 56.694 57.321 -0.627 RESID 122 (D): CB 39.047 39.047 40.863 -1.816 RESID 122 (D): H 8.520 8.520 8.369 0.151 RESID 123 (E): N 119.790 119.790 119.403 0.387 RESID 123 (E): HA 3.988 3.988 4.103 -0.115 RESID 123 (E): CA 59.663 59.663 58.931 0.731 RESID 123 (E): CB 30.790 30.790 29.802 0.989 RESID 123 (E): H 7.499 7.499 8.178 -0.679 RESID 124 (L): N 118.211 118.211 117.309 0.902 RESID 124 (L): HA 3.993 3.993 4.465 -0.472 RESID 124 (L): CA 57.210 57.210 56.761 0.449 RESID 124 (L): CB 41.597 41.597 42.024 -0.427 RESID 124 (L): H 8.020 8.020 8.077 -0.057 RESID 125 (E): N 117.899 117.899 120.103 -2.204 RESID 125 (E): HA 4.018 4.018 3.995 0.023 RESID 125 (E): CA 57.727 57.727 59.183 -1.456 RESID 125 (E): CB 28.412 28.412 29.232 -0.820 RESID 125 (E): H 8.060 8.060 8.164 -0.104 RESID 126 (K): N 118.123 118.123 117.597 0.526 RESID 126 (K): HA 4.101 4.101 4.260 -0.159 RESID 126 (K): CA 57.453 57.453 56.588 0.865 RESID 126 (K): CB 32.551 32.551 32.682 -0.131 RESID 126 (K): H 7.657 7.657 8.034 -0.377 RESID 127 (G): N 106.728 106.728 108.314 -1.586 RESID 127 (G): CA 45.447 45.447 44.684 0.763 RESID 127 (G): H 7.880 7.880 7.633 0.247 RESID 128 (I): N 117.946 117.946 116.144 1.802 RESID 128 (I): HA 4.106 4.106 4.427 -0.321 RESID 128 (I): CA 61.075 61.075 60.332 0.743 RESID 128 (I): CB 38.968 38.968 37.253 1.715 RESID 128 (I): H 7.816 7.816 8.036 -0.220 RESID 129 (G): N 111.473 111.473 112.425 -0.952 RESID 129 (G): CA 44.442 44.442 44.855 -0.413 RESID 129 (G): H 7.950 7.950 8.434 -0.484 RESID 130 (P): HA 4.283 4.283 4.385 -0.102 RESID 130 (P): CA 62.850 62.850 62.567 0.283 RESID 130 (P): CB 31.610 31.610 32.841 -1.231 RESID 131 (A): N 123.923 123.923 124.960 -1.037 RESID 131 (A): HA 4.163 4.163 4.648 -0.485 RESID 131 (A): CA 52.313 52.313 52.277 0.036 RESID 131 (A): CB 19.000 19.000 20.273 -1.273 RESID 131 (A): H 8.198 8.198 8.323 -0.125 RESID 132 (V): N 119.517 119.517 124.366 -4.849 RESID 132 (V): HA 4.269 4.269 4.347 -0.078 RESID 132 (V): CA 59.423 59.423 60.512 -1.089 RESID 132 (V): CB 32.560 32.560 31.933 0.628 RESID 132 (V): H 7.825 7.825 8.299 -0.474 RESID 133 (P): HA 4.275 4.275 4.635 -0.360 RESID 133 (P): CA 63.262 63.262 62.426 0.836 RESID 133 (P): CB 31.829 31.829 32.287 -0.458 N HA C CA CB H RESID 3 (T): 0.932 -0.177 ----- -0.359 -0.003 -0.264 RESID 4 (P): ----- -0.161 ----- -0.471 -1.180 ----- RESID 8 (P): ----- 0.280 ----- 3.399 0.560 ----- RESID 9 (F): -13.675 0.596 ----- -2.328 -1.217 -2.281 RESID 10 (L): 5.042 0.130 ----- -1.135 1.539 -0.469 RESID 11 (A): 0.431 -0.057 ----- 1.377 -0.622 -0.389 RESID 12 (G): 4.129 ----- ----- 0.597 ----- 0.479 RESID 13 (A): 0.225 -0.359 ----- 0.448 -2.081 0.040 RESID 14 (P): ----- -0.150 ----- 0.348 -0.464 ----- RESID 15 (Q): 2.141 -0.028 ----- -0.947 0.040 0.028 RESID 16 (D): -2.032 -0.153 ----- -0.858 -2.163 0.247 RESID 17 (V): 3.474 -0.032 ----- 0.299 -0.522 -0.335 RESID 18 (V): -1.699 -0.440 ----- -0.154 0.482 -1.145 RESID 19 (K): -2.917 -0.085 ----- 0.592 0.691 0.246 RESID 20 (A): -1.048 0.042 ----- -0.007 0.142 -0.048 RESID 21 (F): 1.739 -1.193 ----- -0.323 -1.053 -0.730 RESID 22 (F): -3.465 0.489 ----- 0.851 -0.302 -1.019 RESID 23 (E): 1.148 -0.028 ----- -0.577 -1.514 0.165 RESID 24 (L): 3.062 -0.292 ----- 0.353 -1.057 -0.329 RESID 25 (L): -2.948 -0.377 ----- 0.654 0.390 -0.914 RESID 26 (K): 0.208 -0.013 ----- -0.429 0.285 -0.607 RESID 27 (K): 2.577 -0.255 ----- 0.231 -0.937 0.615 RESID 28 (D): -1.734 -0.176 ----- -1.710 -2.395 0.079 RESID 29 (E): -0.735 -0.110 ----- 0.249 -0.228 -0.869 RESID 30 (T): -6.494 -0.042 ----- -0.343 -0.578 -0.129 RESID 31 (K): -0.647 0.101 ----- -0.137 1.014 0.023 RESID 32 (T): -2.666 -0.255 ----- 0.906 -0.630 -0.087 RESID 33 (D): -1.920 0.117 ----- -1.089 -2.071 0.240 RESID 34 (P): ----- -0.199 ----- 0.159 -0.245 ----- RESID 35 (E): -2.235 -0.197 ----- -1.005 0.057 -1.605 RESID 36 (I): 2.104 -0.130 ----- -0.011 -0.208 0.050 RESID 37 (E): -2.329 0.860 ----- -0.053 -0.781 0.019 RESID 38 (K): -0.267 0.213 ----- 0.023 0.068 -0.564 RESID 39 (D): 1.200 0.044 ----- -0.497 -1.957 0.314 RESID 40 (L): 3.547 -0.131 ----- -0.125 1.124 0.765 RESID 41 (D): 0.131 0.134 ----- -0.141 -0.645 0.712 RESID 42 (A): -2.538 0.117 ----- -0.455 -0.031 -0.367 RESID 43 (W): 3.076 -0.195 ----- 3.325 -0.706 0.666 RESID 44 (V): -3.053 0.268 ----- -0.035 -0.224 1.645 RESID 45 (D): 1.157 -0.041 ----- -0.238 -2.480 -0.752 RESID 46 (T): -2.612 -0.155 ----- 0.705 0.514 0.025 RESID 47 (L): -1.281 -0.256 ----- -1.364 0.723 -0.468 RESID 48 (G): 0.912 ----- ----- -0.450 ----- 0.244 RESID 49 (G): 1.036 ----- ----- 1.502 ----- 0.221 RESID 50 (D): 2.999 0.352 ----- -1.320 -1.780 0.259 RESID 51 (Y): -2.243 -0.031 ----- 2.809 0.752 -0.980 RESID 52 (K): 0.009 -0.202 ----- 0.845 0.420 -0.059 RESID 53 (A): -0.356 -0.208 ----- 0.588 -0.573 0.334 RESID 54 (K): -2.268 0.091 ----- 0.015 1.440 0.385 RESID 55 (F): 3.330 -0.445 ----- -0.544 0.549 0.670 RESID 56 (E): 0.233 0.149 ----- -0.491 -1.113 0.160 RESID 57 (T): 1.249 -0.343 ----- 0.896 -0.071 0.135 RESID 58 (F): 1.183 0.058 ----- -1.307 -0.006 -1.102 RESID 59 (K): -0.804 -0.696 ----- -0.037 -0.758 -0.265 RESID 60 (K): 1.930 -0.080 ----- 0.159 0.451 0.165 RESID 61 (E): -0.180 0.053 ----- -0.526 -1.340 0.225 RESID 62 (M): 2.231 -0.033 ----- -0.930 -0.563 -0.447 RESID 63 (K): 1.010 0.017 ----- -0.899 -0.095 -0.494 RESID 64 (A): -0.782 0.121 ----- -0.363 -0.522 -0.466 RESID 65 (K): 0.754 0.089 ----- -1.391 -0.377 -0.135 RESID 66 (E): -0.525 0.013 ----- -0.485 -1.906 -0.108 RESID 67 (A): ----- 0.189 ----- -0.513 -0.376 ----- RESID 68 (E): -0.088 -0.120 ----- -0.858 -1.328 -0.204 RESID 69 (L): -0.911 0.080 ----- -0.323 -0.218 0.313 RESID 70 (A): 1.472 0.201 ----- -0.358 -0.142 -0.365 RESID 71 (K): -0.042 0.071 ----- -0.830 -0.951 -0.663 RESID 72 (A): 0.681 0.134 ----- -0.586 -0.390 -0.101 RESID 73 (H): -0.499 0.177 ----- -2.335 -1.591 -0.102 RESID 74 (E): -0.116 -0.046 ----- -1.361 -1.499 -0.370 RESID 75 (E): 3.270 0.068 ----- -0.750 -1.293 -0.167 RESID 76 (A): 0.954 -0.160 ----- 0.113 -1.108 -0.064 RESID 77 (V): -0.212 0.130 ----- -0.806 1.029 -0.180 RESID 78 (A): 4.286 -0.008 ----- -0.737 -0.090 0.312 RESID 79 (K): -1.380 0.026 ----- -1.141 0.361 -0.513 RESID 80 (M): -0.914 -0.207 ----- 1.986 0.591 -0.306 RESID 81 (T): 0.836 -0.021 ----- 0.238 0.876 1.070 RESID 82 (P): ----- -0.087 ----- 0.782 0.064 ----- RESID 83 (E): -3.397 0.141 ----- 0.470 0.452 0.130 RESID 84 (A): 0.514 0.063 ----- 0.077 0.530 -0.371 RESID 85 (K): 0.922 -0.163 ----- 0.491 0.678 0.934 RESID 86 (K): 1.281 -0.038 ----- 0.144 0.348 0.535 RESID 87 (A): -0.821 0.062 ----- -0.599 0.341 -0.453 RESID 88 (D): -2.448 -0.087 ----- -0.730 0.821 0.585 RESID 89 (A): -0.512 0.104 ----- -0.101 -0.423 -0.382 RESID 90 (E): -1.966 0.015 ----- -0.814 -0.949 -0.303 RESID 91 (L): -0.038 -0.093 ----- 0.122 -0.383 0.320 RESID 92 (S): 1.861 -0.212 ----- 0.058 -0.385 0.460 RESID 93 (K): -0.507 -0.244 ----- -0.153 -0.001 -0.552 RESID 94 (I): -2.716 -0.424 ----- 1.304 0.140 -1.050 RESID 95 (A): 0.968 -0.346 ----- 1.187 -0.549 0.186 RESID 96 (E): -3.044 -0.256 ----- -1.948 -3.215 -0.309 RESID 97 (D): 0.885 -0.256 ----- 0.459 -2.531 -0.906 RESID 98 (D): 3.511 0.117 ----- -0.837 -1.277 -0.011 RESID 99 (S): 1.194 -0.176 ----- 1.373 -0.077 0.831 RESID 100 (L): -4.181 0.361 ----- -1.370 3.958 -0.591 RESID 101 (N): -0.683 0.107 ----- -2.412 -0.671 0.724 RESID 102 (G): -1.175 ----- ----- 2.939 ----- 0.170 RESID 103 (I): 0.805 0.121 ----- 1.308 0.131 -0.418 RESID 104 (Q): 2.697 0.137 ----- -1.669 0.234 -0.253 RESID 105 (K): -1.299 -0.392 ----- 1.737 1.890 0.936 RESID 106 (A): ----- -0.061 ----- -3.524 1.311 ----- RESID 107 (Q): -0.594 0.605 ----- -4.305 0.072 0.104 RESID 108 (K): 0.655 0.012 ----- -0.367 0.333 0.113 RESID 109 (I): 1.641 -0.225 ----- 2.236 1.703 0.458 RESID 110 (Q): -0.376 0.004 ----- -0.332 -0.271 0.003 RESID 111 (A): -2.425 0.010 ----- -0.685 -0.631 -0.491 RESID 112 (I): 1.355 -0.171 ----- -0.304 0.564 -0.809 RESID 113 (Y): 0.756 -0.312 ----- 1.578 -0.513 0.357 RESID 114 (K): -1.737 -0.199 ----- 0.516 -0.432 -0.542 RESID 115 (T): -5.253 -0.065 ----- 0.845 1.027 -0.035 RESID 116 (L): 2.422 0.177 ----- -0.295 1.794 -0.006 RESID 117 (P): ----- 0.031 ----- -0.229 -0.263 ----- RESID 118 (Q): 3.698 -0.306 ----- ----- 0.078 0.135 RESID 119 (S): -2.777 -0.283 ----- -0.709 -0.856 0.293 RESID 120 (V): 1.889 0.112 ----- 0.107 0.283 -0.770 RESID 121 (K): -0.130 -0.263 ----- 1.557 0.190 0.193 RESID 122 (D): -1.839 -0.140 ----- -0.627 -1.816 0.151 RESID 123 (E): 0.387 -0.115 ----- 0.731 0.989 -0.679 RESID 124 (L): 0.902 -0.472 ----- 0.449 -0.427 -0.057 RESID 125 (E): -2.204 0.023 ----- -1.456 -0.820 -0.104 RESID 126 (K): 0.526 -0.159 ----- 0.865 -0.131 -0.377 RESID 127 (G): -1.586 ----- ----- 0.763 ----- 0.247 RESID 128 (I): 1.802 -0.321 ----- 0.743 1.715 -0.220 RESID 129 (G): -0.952 ----- ----- -0.413 ----- -0.484 RESID 130 (P): ----- -0.102 ----- 0.283 -1.231 ----- RESID 131 (A): -1.037 -0.485 ----- 0.036 -1.273 -0.125 RESID 132 (V): -4.849 -0.078 ----- -1.089 0.628 -0.474 RESID 133 (P): ----- -0.360 ----- 0.836 -0.458 ----- DATA CS_STAT_INFO N RMS: 2.460 ppm Count: 118 Average Difference: 0.176 +/- 2.464 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 135 Average Difference: 0.067 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.153 ppm Count: 128 Average Difference: 0.096 +/- 1.153 ppm DATA CS_STAT_INFO CB RMS: 1.089 ppm Count: 123 Average Difference: 0.260 +/- 1.062 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 119 Average Difference: 0.108 +/- 0.552 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.560 4.560 4.721 -0.161 RESID 2 (D): CA 53.200 53.200 53.396 -0.196 RESID 2 (D): CB 39.400 39.400 41.769 -2.369 RESID 2 (D): H 8.195 8.195 8.044 0.151 RESID 3 (T): N 116.354 116.354 115.329 1.025 RESID 3 (T): HA 4.304 4.304 4.394 -0.090 RESID 3 (T): CA 59.975 59.975 60.900 -0.925 RESID 3 (T): CB 69.280 69.280 69.020 0.260 RESID 3 (T): H 7.870 7.870 8.152 -0.282 RESID 4 (P): HA 4.481 4.481 4.601 -0.120 RESID 4 (P): CA 61.363 61.363 61.873 -0.510 RESID 4 (P): CB 29.998 29.998 31.302 -1.304 RESID 8 (P): HA 4.116 4.116 3.324 0.792 RESID 8 (P): CA 65.392 65.392 62.000 3.392 RESID 8 (P): CB 31.976 31.976 31.305 0.671 RESID 9 (F): N 109.414 109.414 124.291 -14.877 RESID 9 (F): HA 4.486 4.486 4.079 0.407 RESID 9 (F): CA 57.754 57.754 60.024 -2.270 RESID 9 (F): CB 37.396 37.396 38.692 -1.296 RESID 9 (F): H 6.203 6.203 8.508 -2.305 RESID 10 (L): N 117.913 117.913 113.175 4.738 RESID 10 (L): HA 4.295 4.295 4.112 0.183 RESID 10 (L): CA 52.749 52.749 52.903 -0.153 RESID 10 (L): CB 42.361 42.361 39.321 3.040 RESID 10 (L): H 6.980 6.980 7.458 -0.478 RESID 11 (A): N 123.765 123.765 122.774 0.991 RESID 11 (A): HA 3.865 3.865 3.928 -0.063 RESID 11 (A): CA 54.417 54.417 53.189 1.228 RESID 11 (A): CB 17.938 17.938 18.931 -0.993 RESID 11 (A): H 6.998 6.998 7.419 -0.421 RESID 12 (G): N 112.408 112.408 108.612 3.796 RESID 12 (G): CA 45.234 45.234 44.679 0.555 RESID 12 (G): H 8.746 8.746 8.267 0.479 RESID 13 (A): N 123.861 123.861 123.725 0.136 RESID 13 (A): HA 4.579 4.579 4.974 -0.395 RESID 13 (A): CA 50.797 50.797 50.431 0.366 RESID 13 (A): CB 18.003 18.003 19.842 -1.839 RESID 13 (A): H 7.904 7.904 7.866 0.038 RESID 14 (P): HA 4.487 4.487 4.668 -0.181 RESID 14 (P): CA 62.432 62.432 62.125 0.307 RESID 14 (P): CB 32.436 32.436 32.620 -0.184 RESID 15 (Q): N 121.929 121.929 119.772 2.157 RESID 15 (Q): HA 3.934 3.934 3.977 -0.043 RESID 15 (Q): CA 59.199 59.199 60.186 -0.987 RESID 15 (Q): CB 28.505 28.505 28.270 0.234 RESID 15 (Q): H 8.878 8.878 8.839 0.039 RESID 16 (D): N 115.696 115.696 119.028 -3.332 RESID 16 (D): HA 4.284 4.284 4.422 -0.138 RESID 16 (D): CA 56.587 56.587 57.640 -1.053 RESID 16 (D): CB 38.294 38.294 40.396 -2.102 RESID 16 (D): H 8.952 8.952 8.655 0.297 RESID 17 (V): N 123.529 123.529 119.469 4.060 RESID 17 (V): HA 3.876 3.876 3.832 0.044 RESID 17 (V): CA 65.943 65.943 66.118 -0.175 RESID 17 (V): CB 31.636 31.636 32.021 -0.385 RESID 17 (V): H 7.339 7.339 7.776 -0.437 RESID 18 (V): N 119.813 119.813 121.347 -1.534 RESID 18 (V): HA 3.311 3.311 3.806 -0.495 RESID 18 (V): CA 67.455 67.455 67.499 -0.044 RESID 18 (V): CB 31.677 31.677 31.154 0.523 RESID 18 (V): H 7.319 7.319 8.502 -1.183 RESID 19 (K): N 117.257 117.257 120.238 -2.981 RESID 19 (K): HA 4.031 4.031 4.099 -0.068 RESID 19 (K): CA 59.735 59.735 59.111 0.624 RESID 19 (K): CB 32.444 32.444 31.753 0.691 RESID 19 (K): H 8.527 8.527 8.390 0.137 RESID 20 (A): N 120.943 120.943 122.430 -1.487 RESID 20 (A): HA 3.961 3.961 3.848 0.113 RESID 20 (A): CA 55.018 55.018 54.922 0.096 RESID 20 (A): CB 18.176 18.176 17.839 0.337 RESID 20 (A): H 7.436 7.436 7.410 0.026 RESID 21 (F): N 121.447 121.447 119.456 1.991 RESID 21 (F): HA 2.814 2.814 3.989 -1.175 RESID 21 (F): CA 60.563 60.563 60.663 -0.099 RESID 21 (F): CB 37.747 37.747 38.671 -0.924 RESID 21 (F): H 7.709 7.709 8.320 -0.611 RESID 22 (F): N 115.993 115.993 118.703 -2.710 RESID 22 (F): HA 3.760 3.760 3.251 0.509 RESID 22 (F): CA 62.463 62.463 61.431 1.032 RESID 22 (F): CB 38.280 38.280 38.368 -0.088 RESID 22 (F): H 7.500 7.500 8.202 -0.702 RESID 23 (E): N 120.666 120.666 119.867 0.799 RESID 23 (E): HA 3.940 3.940 3.919 0.021 RESID 23 (E): CA 58.700 58.700 59.626 -0.925 RESID 23 (E): CB 28.070 28.070 29.512 -1.442 RESID 23 (E): H 8.306 8.306 8.440 -0.134 RESID 24 (L): N 124.143 124.143 120.959 3.184 RESID 24 (L): HA 3.725 3.725 3.968 -0.243 RESID 24 (L): CA 58.092 58.092 57.723 0.369 RESID 24 (L): CB 40.996 40.996 41.995 -0.999 RESID 24 (L): H 7.479 7.479 7.824 -0.345 RESID 25 (L): N 116.878 116.878 119.457 -2.579 RESID 25 (L): HA 3.522 3.522 3.880 -0.358 RESID 25 (L): CA 57.826 57.826 58.142 -0.316 RESID 25 (L): CB 41.024 41.024 41.542 -0.518 RESID 25 (L): H 7.347 7.347 8.131 -0.784 RESID 26 (K): N 118.460 118.460 118.863 -0.403 RESID 26 (K): HA 3.961 3.961 3.951 0.010 RESID 26 (K): CA 58.700 58.700 59.376 -0.676 RESID 26 (K): CB 32.151 32.151 31.895 0.256 RESID 26 (K): H 7.528 7.528 8.525 -0.997 RESID 27 (K): N 121.136 121.136 118.808 2.328 RESID 27 (K): HA 3.964 3.964 4.154 -0.190 RESID 27 (K): CA 58.842 58.842 58.274 0.568 RESID 27 (K): CB 31.953 31.953 32.687 -0.734 RESID 27 (K): H 8.122 8.122 7.621 0.501 RESID 28 (D): N 116.768 116.768 118.171 -1.403 RESID 28 (D): HA 4.622 4.622 4.790 -0.168 RESID 28 (D): CA 52.540 52.540 54.547 -2.007 RESID 28 (D): CB 37.756 37.756 41.157 -3.401 RESID 28 (D): H 7.786 7.786 7.893 -0.107 RESID 29 (E): N 119.405 119.405 121.030 -1.625 RESID 29 (E): HA 4.052 4.052 4.108 -0.056 RESID 29 (E): CA 59.400 59.400 59.408 -0.008 RESID 29 (E): CB 28.547 28.547 29.606 -1.059 RESID 29 (E): H 7.231 7.231 8.019 -0.788 RESID 30 (T): N 105.811 105.811 108.411 -2.600 RESID 30 (T): HA 4.421 4.421 4.507 -0.086 RESID 30 (T): CA 61.089 61.089 61.086 0.003 RESID 30 (T): CB 68.781 68.781 69.469 -0.688 RESID 30 (T): H 7.894 7.894 7.867 0.027 RESID 31 (K): N 122.194 122.194 122.278 -0.084 RESID 31 (K): HA 4.485 4.485 4.569 -0.084 RESID 31 (K): CA 56.190 56.190 55.697 0.493 RESID 31 (K): CB 34.060 34.060 33.238 0.822 RESID 31 (K): H 7.650 7.650 7.678 -0.028 RESID 32 (T): N 109.072 109.072 114.790 -5.718 RESID 32 (T): HA 4.233 4.233 4.408 -0.175 RESID 32 (T): CA 60.798 60.798 61.058 -0.260 RESID 32 (T): CB 70.446 70.446 70.513 -0.067 RESID 32 (T): H 7.787 7.787 8.888 -1.101 RESID 33 (D): N 120.385 120.385 122.263 -1.878 RESID 33 (D): HA 4.594 4.594 4.404 0.190 RESID 33 (D): CA 58.770 58.770 59.100 -0.330 RESID 33 (D): CB 37.192 37.192 39.542 -2.350 RESID 33 (D): H 9.280 9.280 9.024 0.256 RESID 34 (P): HA 4.268 4.268 4.315 -0.047 RESID 34 (P): CA 65.956 65.956 65.798 0.158 RESID 34 (P): CB 31.185 31.185 31.157 0.028 RESID 35 (E): N 116.576 116.576 119.889 -3.313 RESID 35 (E): HA 3.936 3.936 4.117 -0.181 RESID 35 (E): CA 58.500 58.500 59.382 -0.882 RESID 35 (E): CB 29.201 29.201 29.070 0.131 RESID 35 (E): H 7.019 7.019 8.359 -1.340 RESID 36 (I): N 122.127 122.127 120.084 2.043 RESID 36 (I): HA 3.606 3.606 3.643 -0.037 RESID 36 (I): CA 65.649 65.649 65.285 0.364 RESID 36 (I): CB 38.181 38.181 38.018 0.163 RESID 36 (I): H 8.369 8.369 7.997 0.372 RESID 37 (E): N 117.968 117.968 120.064 -2.096 RESID 37 (E): HA 3.924 3.924 3.563 0.361 RESID 37 (E): CA 59.520 59.520 59.500 0.020 RESID 37 (E): CB 28.326 28.326 28.925 -0.599 RESID 37 (E): H 8.353 8.353 8.178 0.175 RESID 38 (K): N 118.828 118.828 118.393 0.435 RESID 38 (K): HA 4.094 4.094 3.627 0.467 RESID 38 (K): CA 59.700 59.700 59.267 0.433 RESID 38 (K): CB 32.180 32.180 32.133 0.048 RESID 38 (K): H 7.520 7.520 7.898 -0.378 RESID 39 (D): N 120.922 120.922 120.322 0.600 RESID 39 (D): HA 4.447 4.447 4.414 0.033 RESID 39 (D): CA 56.500 56.500 57.385 -0.884 RESID 39 (D): CB 38.908 38.908 40.905 -1.997 RESID 39 (D): H 7.848 7.848 7.472 0.376 RESID 40 (L): N 123.185 123.185 120.369 2.816 RESID 40 (L): HA 4.148 4.148 4.336 -0.188 RESID 40 (L): CA 58.298 58.298 58.427 -0.129 RESID 40 (L): CB 42.370 42.370 41.468 0.902 RESID 40 (L): H 8.976 8.976 8.257 0.719 RESID 41 (D): N 119.246 119.246 118.995 0.251 RESID 41 (D): HA 4.227 4.227 4.322 -0.095 RESID 41 (D): CA 56.998 56.998 57.336 -0.338 RESID 41 (D): CB 39.586 39.586 40.486 -0.900 RESID 41 (D): H 8.611 8.611 8.261 0.350 RESID 42 (A): N 119.387 119.387 122.176 -2.789 RESID 42 (A): HA 4.066 4.066 4.052 0.014 RESID 42 (A): CA 54.622 54.622 55.114 -0.492 RESID 42 (A): CB 18.006 18.006 18.108 -0.102 RESID 42 (A): H 7.614 7.614 8.046 -0.432 RESID 43 (W): N 120.382 120.382 116.975 3.407 RESID 43 (W): HA 4.227 4.227 4.482 -0.255 RESID 43 (W): CA 61.613 61.613 58.083 3.530 RESID 43 (W): CB 28.230 28.230 28.936 -0.706 RESID 43 (W): H 8.121 8.121 7.558 0.563 RESID 44 (V): N 120.028 120.028 123.129 -3.101 RESID 44 (V): HA 2.863 2.863 2.795 0.068 RESID 44 (V): CA 65.694 65.694 65.664 0.030 RESID 44 (V): CB 30.825 30.825 30.718 0.107 RESID 44 (V): H 9.040 9.040 7.313 1.727 RESID 45 (D): N 118.438 118.438 116.836 1.602 RESID 45 (D): HA 4.319 4.319 4.295 0.024 RESID 45 (D): CA 56.000 56.000 56.095 -0.095 RESID 45 (D): CB 38.500 38.500 40.903 -2.402 RESID 45 (D): H 7.485 7.485 8.042 -0.557 RESID 46 (T): N 110.299 110.299 113.447 -3.148 RESID 46 (T): HA 4.180 4.180 4.233 -0.053 RESID 46 (T): CA 63.252 63.252 62.926 0.326 RESID 46 (T): CB 70.112 70.112 69.428 0.684 RESID 46 (T): H 7.580 7.580 7.557 0.023 RESID 47 (L): N 120.158 120.158 122.003 -1.845 RESID 47 (L): HA 3.838 3.838 4.111 -0.273 RESID 47 (L): CA 55.604 55.604 56.393 -0.789 RESID 47 (L): CB 43.115 43.115 42.492 0.624 RESID 47 (L): H 7.022 7.022 7.484 -0.462 RESID 48 (G): N 104.927 104.927 106.806 -1.879 RESID 48 (G): CA 44.500 44.500 44.764 -0.264 RESID 48 (G): H 7.667 7.667 8.368 -0.701 RESID 49 (G): N 108.141 108.141 110.170 -2.029 RESID 49 (G): CA 46.819 46.819 44.880 1.938 RESID 49 (G): H 8.533 8.533 7.472 1.061 RESID 50 (D): N 122.133 122.133 118.649 3.484 RESID 50 (D): HA 4.821 4.821 4.242 0.579 RESID 50 (D): CA 52.962 52.962 55.991 -3.029 RESID 50 (D): CB 39.400 39.400 40.483 -1.083 RESID 50 (D): H 8.335 8.335 8.566 -0.231 RESID 51 (Y): N 116.727 116.727 119.803 -3.076 RESID 51 (Y): HA 4.026 4.026 3.980 0.046 RESID 51 (Y): CA 62.982 62.982 58.691 4.291 RESID 51 (Y): CB 38.425 38.425 36.567 1.858 RESID 51 (Y): H 7.307 7.307 7.296 0.011 RESID 52 (K): N 119.945 119.945 120.174 -0.229 RESID 52 (K): HA 3.881 3.881 4.047 -0.166 RESID 52 (K): CA 60.138 60.138 59.305 0.833 RESID 52 (K): CB 32.016 32.016 31.194 0.822 RESID 52 (K): H 8.370 8.370 8.006 0.364 RESID 53 (A): N 121.977 121.977 121.864 0.113 RESID 53 (A): HA 4.098 4.098 4.426 -0.328 RESID 53 (A): CA 55.203 55.203 54.667 0.536 RESID 53 (A): CB 17.795 17.795 18.329 -0.534 RESID 53 (A): H 7.913 7.913 7.973 -0.060 RESID 54 (K): N 117.600 117.600 119.766 -2.166 RESID 54 (K): HA 4.075 4.075 4.075 0.000 RESID 54 (K): CA 59.428 59.428 59.427 0.001 RESID 54 (K): CB 33.451 33.451 32.096 1.355 RESID 54 (K): H 7.963 7.963 7.629 0.334 RESID 55 (F): N 123.083 123.083 121.328 1.755 RESID 55 (F): HA 3.917 3.917 4.597 -0.680 RESID 55 (F): CA 60.008 60.008 61.125 -1.117 RESID 55 (F): CB 39.665 39.665 39.195 0.470 RESID 55 (F): H 8.967 8.967 8.301 0.666 RESID 56 (E): N 118.603 118.603 117.988 0.615 RESID 56 (E): HA 3.705 3.705 3.487 0.218 RESID 56 (E): CA 58.898 58.898 59.231 -0.333 RESID 56 (E): CB 27.915 27.915 29.096 -1.181 RESID 56 (E): H 8.514 8.514 8.404 0.110 RESID 57 (T): N 117.055 117.055 115.397 1.658 RESID 57 (T): HA 3.803 3.803 4.122 -0.319 RESID 57 (T): CA 66.912 66.912 65.317 1.595 RESID 57 (T): CB 68.800 68.800 68.993 -0.193 RESID 57 (T): H 7.997 7.997 7.895 0.102 RESID 58 (F): N 123.608 123.608 123.730 -0.122 RESID 58 (F): HA 4.310 4.310 4.201 0.109 RESID 58 (F): CA 60.800 60.800 60.438 0.362 RESID 58 (F): CB 38.994 38.994 38.163 0.831 RESID 58 (F): H 7.898 7.898 8.531 -0.633 RESID 59 (K): N 119.410 119.410 119.066 0.344 RESID 59 (K): HA 3.411 3.411 2.828 0.583 RESID 59 (K): CA 59.959 59.959 59.437 0.522 RESID 59 (K): CB 31.609 31.609 31.736 -0.127 RESID 59 (K): H 8.337 8.337 7.597 0.740 RESID 60 (K): N 119.497 119.497 118.278 1.219 RESID 60 (K): HA 3.837 3.837 3.854 -0.017 RESID 60 (K): CA 59.698 59.698 59.593 0.105 RESID 60 (K): CB 32.297 32.297 32.256 0.041 RESID 60 (K): H 7.612 7.612 7.265 0.347 RESID 61 (E): N 120.540 120.540 119.925 0.615 RESID 61 (E): HA 3.998 3.998 3.898 0.100 RESID 61 (E): CA 58.700 58.700 59.663 -0.963 RESID 61 (E): CB 28.053 28.053 29.616 -1.563 RESID 61 (E): H 8.071 8.071 8.399 -0.328 RESID 62 (M): N 121.290 121.290 117.434 3.856 RESID 62 (M): HA 4.097 4.097 4.303 -0.206 RESID 62 (M): CA 57.200 57.200 56.517 0.684 RESID 62 (M): CB 31.803 31.803 31.571 0.232 RESID 62 (M): H 8.133 8.133 8.316 -0.183 RESID 63 (K): N 120.378 120.378 121.075 -0.697 RESID 63 (K): HA 3.945 3.945 3.968 -0.023 RESID 63 (K): CA 59.000 59.000 59.513 -0.513 RESID 63 (K): CB 32.010 32.010 32.221 -0.211 RESID 63 (K): H 7.842 7.842 8.017 -0.175 RESID 64 (A): N 122.025 122.025 121.711 0.314 RESID 64 (A): HA 4.140 4.140 4.011 0.129 RESID 64 (A): CA 54.860 54.860 55.320 -0.460 RESID 64 (A): CB 17.803 17.803 18.265 -0.462 RESID 64 (A): H 7.664 7.664 8.394 -0.730 RESID 65 (K): N 119.948 119.948 119.180 0.768 RESID 65 (K): HA 3.999 3.999 3.942 0.057 RESID 65 (K): CA 58.722 58.722 59.808 -1.086 RESID 65 (K): CB 31.998 31.998 32.356 -0.358 RESID 65 (K): H 7.982 7.982 8.082 -0.100 RESID 66 (E): N 118.632 118.632 119.009 -0.377 RESID 66 (E): HA 4.034 4.034 3.974 0.060 RESID 66 (E): CA 58.922 58.922 59.729 -0.807 RESID 66 (E): CB 27.846 27.846 29.614 -1.768 RESID 66 (E): H 8.261 8.261 8.258 0.003 RESID 67 (A): HA 4.181 4.181 3.977 0.204 RESID 67 (A): CA 54.887 54.887 55.323 -0.436 RESID 67 (A): CB 17.858 17.858 18.285 -0.427 RESID 68 (E): N 119.398 119.398 119.494 -0.096 RESID 68 (E): HA 3.911 3.911 4.026 -0.115 RESID 68 (E): CA 58.632 58.632 59.472 -0.840 RESID 68 (E): CB 28.262 28.262 29.615 -1.353 RESID 68 (E): H 7.829 7.829 8.197 -0.368 RESID 69 (L): N 119.871 119.871 120.667 -0.796 RESID 69 (L): HA 4.038 4.038 3.953 0.085 RESID 69 (L): CA 58.087 58.087 58.490 -0.403 RESID 69 (L): CB 41.580 41.580 41.771 -0.191 RESID 69 (L): H 8.428 8.428 8.434 -0.006 RESID 70 (A): N 122.464 122.464 121.510 0.954 RESID 70 (A): HA 4.160 4.160 3.929 0.231 RESID 70 (A): CA 54.831 54.831 55.207 -0.376 RESID 70 (A): CB 18.000 18.000 18.159 -0.159 RESID 70 (A): H 8.091 8.091 8.509 -0.418 RESID 71 (K): N 119.708 119.708 120.062 -0.354 RESID 71 (K): HA 4.087 4.087 4.020 0.067 RESID 71 (K): CA 58.836 58.836 59.587 -0.751 RESID 71 (K): CB 31.610 31.610 32.554 -0.944 RESID 71 (K): H 7.674 7.674 8.356 -0.682 RESID 72 (A): N 122.287 122.287 121.344 0.943 RESID 72 (A): HA 4.131 4.131 4.023 0.108 RESID 72 (A): CA 54.745 54.745 55.221 -0.476 RESID 72 (A): CB 17.735 17.735 17.962 -0.227 RESID 72 (A): H 7.902 7.902 8.103 -0.201 RESID 73 (H): N 118.207 118.207 117.887 0.320 RESID 73 (H): HA 4.393 4.393 4.151 0.242 RESID 73 (H): CA 58.011 58.011 60.536 -2.525 RESID 73 (H): CB 28.480 28.480 29.815 -1.335 RESID 73 (H): H 8.458 8.458 8.676 -0.218 RESID 74 (E): N 119.264 119.264 119.440 -0.176 RESID 74 (E): HA 3.906 3.906 3.929 -0.023 RESID 74 (E): CA 58.828 58.828 59.975 -1.147 RESID 74 (E): CB 27.939 27.939 29.477 -1.538 RESID 74 (E): H 8.226 8.226 8.595 -0.369 RESID 75 (E): N 122.303 122.303 118.973 3.330 RESID 75 (E): HA 4.083 4.083 4.037 0.046 RESID 75 (E): CA 58.251 58.251 59.384 -1.133 RESID 75 (E): CB 28.219 28.219 29.553 -1.334 RESID 75 (E): H 7.919 7.919 8.136 -0.217 RESID 76 (A): N 121.624 121.624 120.941 0.683 RESID 76 (A): HA 3.997 3.997 4.163 -0.166 RESID 76 (A): CA 54.697 54.697 54.646 0.051 RESID 76 (A): CB 17.587 17.587 18.639 -1.052 RESID 76 (A): H 7.671 7.671 7.845 -0.174 RESID 77 (V): N 119.173 119.173 119.244 -0.071 RESID 77 (V): HA 3.804 3.804 3.698 0.106 RESID 77 (V): CA 64.432 64.432 65.406 -0.974 RESID 77 (V): CB 32.372 32.372 31.499 0.873 RESID 77 (V): H 8.045 8.045 8.364 -0.319 RESID 78 (A): N 126.902 126.902 122.757 4.145 RESID 78 (A): HA 4.044 4.044 4.069 -0.025 RESID 78 (A): CA 54.153 54.153 54.988 -0.835 RESID 78 (A): CB 18.323 18.323 18.500 -0.177 RESID 78 (A): H 8.138 8.138 7.922 0.216 RESID 79 (K): N 114.908 114.908 116.622 -1.714 RESID 79 (K): HA 4.313 4.313 4.233 0.080 RESID 79 (K): CA 55.600 55.600 56.946 -1.346 RESID 79 (K): CB 32.718 32.718 32.292 0.426 RESID 79 (K): H 7.198 7.198 7.806 -0.608 RESID 80 (M): N 120.096 120.096 120.676 -0.580 RESID 80 (M): HA 4.418 4.418 4.624 -0.206 RESID 80 (M): CA 56.500 56.500 54.817 1.683 RESID 80 (M): CB 33.887 33.887 33.814 0.073 RESID 80 (M): H 7.541 7.541 7.935 -0.394 RESID 81 (T): N 113.534 113.534 113.427 0.107 RESID 81 (T): HA 4.346 4.346 4.433 -0.087 RESID 81 (T): CA 61.327 61.327 61.083 0.244 RESID 81 (T): CB 68.579 68.579 67.805 0.774 RESID 81 (T): H 9.290 9.290 8.191 1.099 RESID 82 (P): HA 4.052 4.052 4.308 -0.256 RESID 82 (P): CA 65.940 65.940 65.543 0.397 RESID 82 (P): CB 31.828 31.828 31.909 -0.081 RESID 83 (E): N 116.084 116.084 118.989 -2.905 RESID 83 (E): HA 3.967 3.967 4.055 -0.088 RESID 83 (E): CA 59.600 59.600 59.317 0.283 RESID 83 (E): CB 28.316 28.316 28.160 0.156 RESID 83 (E): H 8.662 8.662 8.846 -0.184 RESID 84 (A): N 124.175 124.175 122.385 1.790 RESID 84 (A): HA 4.057 4.057 4.077 -0.020 RESID 84 (A): CA 55.000 55.000 55.032 -0.032 RESID 84 (A): CB 18.595 18.595 18.242 0.352 RESID 84 (A): H 7.695 7.695 8.217 -0.522 RESID 85 (K): N 118.796 118.796 119.057 -0.261 RESID 85 (K): HA 3.760 3.760 3.998 -0.238 RESID 85 (K): CA 60.277 60.277 59.002 1.275 RESID 85 (K): CB 32.764 32.764 31.835 0.929 RESID 85 (K): H 8.529 8.529 7.637 0.892 RESID 86 (K): N 119.995 119.995 118.556 1.439 RESID 86 (K): HA 4.003 4.003 4.034 -0.031 RESID 86 (K): CA 59.200 59.200 59.235 -0.035 RESID 86 (K): CB 32.356 32.356 32.017 0.339 RESID 86 (K): H 7.835 7.835 7.628 0.207 RESID 87 (A): N 121.918 121.918 122.156 -0.238 RESID 87 (A): HA 4.089 4.089 4.022 0.067 RESID 87 (A): CA 54.663 54.663 55.280 -0.617 RESID 87 (A): CB 18.759 18.759 18.310 0.449 RESID 87 (A): H 7.564 7.564 8.176 -0.612 RESID 88 (D): N 116.921 116.921 119.144 -2.223 RESID 88 (D): HA 4.187 4.187 4.390 -0.203 RESID 88 (D): CA 57.581 57.581 58.247 -0.666 RESID 88 (D): CB 41.453 41.453 40.727 0.726 RESID 88 (D): H 8.819 8.819 8.531 0.288 RESID 89 (A): N 122.006 122.006 123.374 -1.368 RESID 89 (A): HA 4.066 4.066 4.097 -0.031 RESID 89 (A): CA 55.187 55.187 54.930 0.257 RESID 89 (A): CB 17.760 17.760 18.493 -0.733 RESID 89 (A): H 7.993 7.993 8.350 -0.357 RESID 90 (E): N 118.271 118.271 119.233 -0.962 RESID 90 (E): HA 4.009 4.009 4.008 0.001 RESID 90 (E): CA 58.693 58.693 59.661 -0.968 RESID 90 (E): CB 28.499 28.499 29.419 -0.920 RESID 90 (E): H 7.748 7.748 8.021 -0.273 RESID 91 (L): N 120.597 120.597 119.986 0.611 RESID 91 (L): HA 3.963 3.963 4.053 -0.090 RESID 91 (L): CA 58.115 58.115 58.044 0.071 RESID 91 (L): CB 41.618 41.618 42.135 -0.517 RESID 91 (L): H 8.433 8.433 8.211 0.222 RESID 92 (S): N 115.986 115.986 114.131 1.855 RESID 92 (S): HA 4.029 4.029 4.213 -0.184 RESID 92 (S): CA 61.657 61.657 61.645 0.012 RESID 92 (S): CB 62.726 62.726 63.120 -0.394 RESID 92 (S): H 8.553 8.553 8.139 0.414 RESID 93 (K): N 120.638 120.638 120.825 -0.187 RESID 93 (K): HA 3.854 3.854 4.145 -0.291 RESID 93 (K): CA 59.000 59.000 59.092 -0.092 RESID 93 (K): CB 32.243 32.243 32.064 0.179 RESID 93 (K): H 7.466 7.466 8.038 -0.572 RESID 94 (I): N 118.236 118.236 120.925 -2.689 RESID 94 (I): HA 3.733 3.733 4.041 -0.308 RESID 94 (I): CA 63.836 63.836 63.366 0.470 RESID 94 (I): CB 38.142 38.142 38.086 0.056 RESID 94 (I): H 7.157 7.157 7.983 -0.826 RESID 95 (A): N 119.817 119.817 119.818 -0.001 RESID 95 (A): HA 3.812 3.812 4.005 -0.193 RESID 95 (A): CA 55.322 55.322 54.449 0.873 RESID 95 (A): CB 18.397 18.397 18.809 -0.412 RESID 95 (A): H 7.829 7.829 7.746 0.083 RESID 96 (E): N 113.237 113.237 114.126 -0.889 RESID 96 (E): HA 4.269 4.269 4.368 -0.099 RESID 96 (E): CA 54.700 54.700 56.797 -2.098 RESID 96 (E): CB 28.568 28.568 31.687 -3.119 RESID 96 (E): H 7.550 7.550 7.742 -0.192 RESID 97 (D): N 120.540 120.540 121.704 -1.164 RESID 97 (D): HA 4.432 4.432 4.823 -0.391 RESID 97 (D): CA 54.130 54.130 53.858 0.272 RESID 97 (D): CB 39.731 39.731 40.432 -0.701 RESID 97 (D): H 7.272 7.272 8.330 -1.058 RESID 98 (D): N 125.783 125.783 122.064 3.719 RESID 98 (D): HA 4.657 4.657 4.450 0.207 RESID 98 (D): CA 54.640 54.640 56.736 -2.096 RESID 98 (D): CB 39.220 39.220 41.093 -1.873 RESID 98 (D): H 8.542 8.542 8.319 0.223 RESID 99 (S): N 115.044 115.044 114.459 0.585 RESID 99 (S): HA 4.401 4.401 4.352 0.049 RESID 99 (S): CA 59.404 59.404 60.154 -0.750 RESID 99 (S): CB 64.033 64.033 63.397 0.636 RESID 99 (S): H 8.799 8.799 8.190 0.609 RESID 100 (L): N 121.409 121.409 123.770 -2.361 RESID 100 (L): HA 4.652 4.652 4.309 0.343 RESID 100 (L): CA 52.837 52.837 54.137 -1.300 RESID 100 (L): CB 45.132 45.132 40.481 4.651 RESID 100 (L): H 7.105 7.105 7.268 -0.163 RESID 101 (N): N 121.800 121.800 122.385 -0.585 RESID 101 (N): HA 4.701 4.701 4.813 -0.112 RESID 101 (N): CA 51.205 51.205 53.630 -2.425 RESID 101 (N): CB 38.435 38.435 39.328 -0.893 RESID 101 (N): H 8.632 8.632 7.877 0.755 RESID 102 (G): N 105.125 105.125 110.176 -5.051 RESID 102 (G): CA 48.004 48.004 45.653 2.351 RESID 102 (G): H 8.687 8.687 8.660 0.027 RESID 103 (I): N 123.494 123.494 121.397 2.097 RESID 103 (I): HA 3.824 3.824 3.718 0.106 RESID 103 (I): CA 64.189 64.189 61.586 2.603 RESID 103 (I): CB 38.158 38.158 37.502 0.656 RESID 103 (I): H 7.677 7.677 8.398 -0.721 RESID 104 (Q): N 120.535 120.535 119.173 1.362 RESID 104 (Q): HA 4.018 4.018 3.886 0.132 RESID 104 (Q): CA 58.376 58.376 59.526 -1.150 RESID 104 (Q): CB 28.031 28.031 28.207 -0.176 RESID 104 (Q): H 8.428 8.428 8.725 -0.297 RESID 105 (K): N 118.211 118.211 119.405 -1.194 RESID 105 (K): HA 3.615 3.615 3.985 -0.370 RESID 105 (K): CA 60.525 60.525 59.503 1.022 RESID 105 (K): CB 33.527 33.527 32.194 1.333 RESID 105 (K): H 8.563 8.563 8.072 0.491 RESID 106 (A): HA 3.940 3.940 4.047 -0.107 RESID 106 (A): CA 51.537 51.537 54.948 -3.411 RESID 106 (A): CB 19.300 19.300 17.843 1.457 RESID 107 (Q): N 117.717 117.717 119.704 -1.987 RESID 107 (Q): HA 4.556 4.556 3.979 0.577 RESID 107 (Q): CA 55.000 55.000 59.041 -4.042 RESID 107 (Q): CB 28.769 28.769 28.419 0.350 RESID 107 (Q): H 8.666 8.666 8.513 0.153 RESID 108 (K): N 120.998 120.998 120.080 0.918 RESID 108 (K): HA 3.994 3.994 4.037 -0.043 RESID 108 (K): CA 59.519 59.519 59.620 -0.101 RESID 108 (K): CB 32.635 32.635 32.287 0.348 RESID 108 (K): H 8.065 8.065 7.826 0.239 RESID 109 (I): N 120.913 120.913 119.870 1.043 RESID 109 (I): HA 3.493 3.493 3.681 -0.188 RESID 109 (I): CA 65.669 65.669 64.681 0.988 RESID 109 (I): CB 38.153 38.153 36.699 1.454 RESID 109 (I): H 8.560 8.560 8.380 0.180 RESID 110 (Q): N 118.820 118.820 118.555 0.265 RESID 110 (Q): HA 3.993 3.993 4.050 -0.057 RESID 110 (Q): CA 58.900 58.900 58.963 -0.063 RESID 110 (Q): CB 28.128 28.128 28.216 -0.088 RESID 110 (Q): H 8.130 8.130 8.445 -0.315 RESID 111 (A): N 120.358 120.358 121.940 -1.582 RESID 111 (A): HA 4.031 4.031 4.116 -0.085 RESID 111 (A): CA 54.800 54.800 54.996 -0.196 RESID 111 (A): CB 17.970 17.970 18.524 -0.554 RESID 111 (A): H 7.655 7.655 8.158 -0.503 RESID 112 (I): N 117.936 117.936 114.486 3.450 RESID 112 (I): HA 3.730 3.730 3.952 -0.222 RESID 112 (I): CA 63.853 63.853 63.529 0.324 RESID 112 (I): CB 38.161 38.161 37.746 0.415 RESID 112 (I): H 7.486 7.486 7.992 -0.506 RESID 113 (Y): N 121.429 121.429 122.955 -1.526 RESID 113 (Y): HA 3.887 3.887 4.043 -0.156 RESID 113 (Y): CA 62.354 62.354 61.850 0.504 RESID 113 (Y): CB 38.513 38.513 38.564 -0.051 RESID 113 (Y): H 8.601 8.601 8.599 0.002 RESID 114 (K): N 115.456 115.456 118.232 -2.776 RESID 114 (K): HA 4.048 4.048 3.966 0.082 RESID 114 (K): CA 58.800 58.800 58.440 0.360 RESID 114 (K): CB 32.601 32.601 31.269 1.332 RESID 114 (K): H 7.882 7.882 7.959 -0.077 RESID 115 (T): N 106.935 106.935 113.968 -7.033 RESID 115 (T): HA 4.338 4.338 4.089 0.249 RESID 115 (T): CA 61.624 61.624 64.105 -2.481 RESID 115 (T): CB 70.127 70.127 69.034 1.093 RESID 115 (T): H 7.450 7.450 7.546 -0.096 RESID 116 (L): N 123.049 123.049 122.965 0.084 RESID 116 (L): HA 4.498 4.498 4.128 0.370 RESID 116 (L): CA 52.733 52.733 54.199 -1.466 RESID 116 (L): CB 41.762 41.762 41.303 0.459 RESID 116 (L): H 7.238 7.238 7.308 -0.070 RESID 117 (P): HA 4.482 4.482 4.433 0.049 RESID 117 (P): CA 62.190 62.190 62.335 -0.145 RESID 117 (P): CB 32.454 32.454 32.669 -0.215 RESID 118 (Q): N 124.699 124.699 120.518 4.181 RESID 118 (Q): HA 3.599 3.599 3.914 -0.315 RESID 118 (Q): CB 28.200 28.200 27.940 0.260 RESID 118 (Q): H 8.997 8.997 8.765 0.232 RESID 119 (S): N 112.132 112.132 114.532 -2.400 RESID 119 (S): HA 3.870 3.870 4.219 -0.349 RESID 119 (S): CA 61.300 61.300 61.651 -0.351 RESID 119 (S): CB 61.791 61.791 62.626 -0.835 RESID 119 (S): H 8.756 8.756 8.403 0.353 RESID 120 (V): N 123.339 123.339 122.735 0.604 RESID 120 (V): HA 3.823 3.823 3.975 -0.152 RESID 120 (V): CA 65.403 65.403 64.924 0.478 RESID 120 (V): CB 31.735 31.735 31.735 0.000 RESID 120 (V): H 6.866 6.866 7.557 -0.691 RESID 121 (K): N 120.053 120.053 119.932 0.121 RESID 121 (K): HA 3.655 3.655 3.985 -0.330 RESID 121 (K): CA 61.064 61.064 59.866 1.198 RESID 121 (K): CB 31.951 31.951 31.828 0.123 RESID 121 (K): H 7.805 7.805 7.997 -0.192 RESID 122 (D): N 117.269 117.269 118.427 -1.158 RESID 122 (D): HA 4.295 4.295 4.422 -0.127 RESID 122 (D): CA 56.694 56.694 57.248 -0.554 RESID 122 (D): CB 39.047 39.047 41.142 -2.095 RESID 122 (D): H 8.520 8.520 8.193 0.327 RESID 123 (E): N 119.790 119.790 118.677 1.113 RESID 123 (E): HA 3.988 3.988 4.112 -0.124 RESID 123 (E): CA 59.663 59.663 58.803 0.860 RESID 123 (E): CB 30.790 30.790 29.818 0.972 RESID 123 (E): H 7.499 7.499 8.128 -0.629 RESID 124 (L): N 118.211 118.211 117.934 0.277 RESID 124 (L): HA 3.993 3.993 4.502 -0.509 RESID 124 (L): CA 57.210 57.210 57.002 0.208 RESID 124 (L): CB 41.597 41.597 42.064 -0.467 RESID 124 (L): H 8.020 8.020 8.088 -0.068 RESID 125 (E): N 117.899 117.899 119.791 -1.892 RESID 125 (E): HA 4.018 4.018 4.050 -0.032 RESID 125 (E): CA 57.727 57.727 58.789 -1.062 RESID 125 (E): CB 28.412 28.412 29.154 -0.742 RESID 125 (E): H 8.060 8.060 8.174 -0.114 RESID 126 (K): N 118.123 118.123 117.408 0.715 RESID 126 (K): HA 4.101 4.101 4.189 -0.088 RESID 126 (K): CA 57.453 57.453 56.789 0.664 RESID 126 (K): CB 32.551 32.551 32.490 0.061 RESID 126 (K): H 7.657 7.657 7.686 -0.029 RESID 127 (G): N 106.728 106.728 108.927 -2.199 RESID 127 (G): CA 45.447 45.447 44.870 0.577 RESID 127 (G): H 7.880 7.880 7.997 -0.117 RESID 128 (I): N 117.946 117.946 120.835 -2.889 RESID 128 (I): HA 4.106 4.106 4.365 -0.259 RESID 128 (I): CA 61.075 61.075 60.018 1.057 RESID 128 (I): CB 38.968 38.968 37.727 1.241 RESID 128 (I): H 7.816 7.816 8.123 -0.307 RESID 129 (G): N 111.473 111.473 111.820 -0.347 RESID 129 (G): CA 44.442 44.442 44.620 -0.178 RESID 129 (G): H 7.950 7.950 8.518 -0.568 RESID 130 (P): HA 4.283 4.283 4.346 -0.063 RESID 130 (P): CA 62.850 62.850 62.989 -0.139 RESID 130 (P): CB 31.610 31.610 30.791 0.819 RESID 131 (A): N 123.923 123.923 128.363 -4.440 RESID 131 (A): HA 4.163 4.163 4.482 -0.319 RESID 131 (A): CA 52.313 52.313 51.901 0.412 RESID 131 (A): CB 19.000 19.000 20.533 -1.533 RESID 131 (A): H 8.198 8.198 8.376 -0.177 RESID 132 (V): N 119.517 119.517 124.666 -5.149 RESID 132 (V): HA 4.269 4.269 4.404 -0.135 RESID 132 (V): CA 59.423 59.423 60.731 -1.308 RESID 132 (V): CB 32.560 32.560 32.885 -0.324 RESID 132 (V): H 7.825 7.825 8.377 -0.552 RESID 133 (P): HA 4.275 4.275 4.543 -0.268 RESID 133 (P): CA 63.262 63.262 62.561 0.701 RESID 133 (P): CB 31.829 31.829 32.383 -0.553 N HA C CA CB H RESID 3 (T): 1.025 -0.090 ----- -0.925 0.260 -0.282 RESID 4 (P): ----- -0.120 ----- -0.510 -1.304 ----- RESID 8 (P): ----- 0.792 ----- 3.392 0.671 ----- RESID 9 (F): -14.877 0.407 ----- -2.270 -1.296 -2.305 RESID 10 (L): 4.738 0.183 ----- -0.153 3.040 -0.478 RESID 11 (A): 0.991 -0.063 ----- 1.228 -0.993 -0.421 RESID 12 (G): 3.796 ----- ----- 0.555 ----- 0.479 RESID 13 (A): 0.136 -0.395 ----- 0.366 -1.839 0.038 RESID 14 (P): ----- -0.181 ----- 0.307 -0.184 ----- RESID 15 (Q): 2.157 -0.043 ----- -0.987 0.234 0.039 RESID 16 (D): -3.332 -0.138 ----- -1.053 -2.102 0.297 RESID 17 (V): 4.060 0.044 ----- -0.175 -0.385 -0.437 RESID 18 (V): -1.534 -0.495 ----- -0.044 0.523 -1.183 RESID 19 (K): -2.981 -0.068 ----- 0.624 0.691 0.137 RESID 20 (A): -1.487 0.113 ----- 0.096 0.337 0.026 RESID 21 (F): 1.991 -1.175 ----- -0.099 -0.924 -0.611 RESID 22 (F): -2.710 0.509 ----- 1.032 -0.088 -0.702 RESID 23 (E): 0.799 0.021 ----- -0.925 -1.442 -0.134 RESID 24 (L): 3.184 -0.243 ----- 0.369 -0.999 -0.345 RESID 25 (L): -2.579 -0.358 ----- -0.316 -0.518 -0.784 RESID 26 (K): -0.403 0.010 ----- -0.676 0.256 -0.997 RESID 27 (K): 2.328 -0.190 ----- 0.568 -0.734 0.501 RESID 28 (D): -1.403 -0.168 ----- -2.007 -3.401 -0.107 RESID 29 (E): -1.625 -0.056 ----- -0.008 -1.059 -0.788 RESID 30 (T): -2.600 -0.086 ----- 0.003 -0.688 0.027 RESID 31 (K): -0.084 -0.084 ----- 0.493 0.822 -0.028 RESID 32 (T): -5.718 -0.175 ----- -0.260 -0.067 -1.101 RESID 33 (D): -1.878 0.190 ----- -0.330 -2.350 0.256 RESID 34 (P): ----- -0.047 ----- 0.158 0.028 ----- RESID 35 (E): -3.313 -0.181 ----- -0.882 0.131 -1.340 RESID 36 (I): 2.043 -0.037 ----- 0.364 0.163 0.372 RESID 37 (E): -2.096 0.361 ----- 0.020 -0.599 0.175 RESID 38 (K): 0.435 0.467 ----- 0.433 0.048 -0.378 RESID 39 (D): 0.600 0.033 ----- -0.884 -1.997 0.376 RESID 40 (L): 2.816 -0.188 ----- -0.129 0.902 0.719 RESID 41 (D): 0.251 -0.095 ----- -0.338 -0.900 0.350 RESID 42 (A): -2.789 0.014 ----- -0.492 -0.102 -0.432 RESID 43 (W): 3.407 -0.255 ----- 3.530 -0.706 0.563 RESID 44 (V): -3.101 0.068 ----- 0.030 0.107 1.727 RESID 45 (D): 1.602 0.024 ----- -0.095 -2.402 -0.557 RESID 46 (T): -3.148 -0.053 ----- 0.326 0.684 0.023 RESID 47 (L): -1.845 -0.273 ----- -0.789 0.624 -0.462 RESID 48 (G): -1.879 ----- ----- -0.264 ----- -0.701 RESID 49 (G): -2.029 ----- ----- 1.938 ----- 1.061 RESID 50 (D): 3.484 0.579 ----- -3.029 -1.083 -0.231 RESID 51 (Y): -3.076 0.046 ----- 4.291 1.858 0.011 RESID 52 (K): -0.229 -0.166 ----- 0.833 0.822 0.364 RESID 53 (A): 0.113 -0.328 ----- 0.536 -0.534 -0.060 RESID 54 (K): -2.166 0.000 ----- 0.001 1.355 0.334 RESID 55 (F): 1.755 -0.680 ----- -1.117 0.470 0.666 RESID 56 (E): 0.615 0.218 ----- -0.333 -1.181 0.110 RESID 57 (T): 1.658 -0.319 ----- 1.595 -0.193 0.102 RESID 58 (F): -0.122 0.109 ----- 0.362 0.831 -0.633 RESID 59 (K): 0.344 0.583 ----- 0.522 -0.127 0.740 RESID 60 (K): 1.219 -0.017 ----- 0.105 0.041 0.347 RESID 61 (E): 0.615 0.100 ----- -0.963 -1.563 -0.328 RESID 62 (M): 3.856 -0.206 ----- 0.684 0.232 -0.183 RESID 63 (K): -0.697 -0.023 ----- -0.513 -0.211 -0.175 RESID 64 (A): 0.314 0.129 ----- -0.460 -0.462 -0.730 RESID 65 (K): 0.768 0.057 ----- -1.086 -0.358 -0.100 RESID 66 (E): -0.377 0.060 ----- -0.807 -1.768 0.003 RESID 67 (A): ----- 0.204 ----- -0.436 -0.427 ----- RESID 68 (E): -0.096 -0.115 ----- -0.840 -1.353 -0.368 RESID 69 (L): -0.796 0.085 ----- -0.403 -0.191 -0.006 RESID 70 (A): 0.954 0.231 ----- -0.376 -0.159 -0.418 RESID 71 (K): -0.354 0.067 ----- -0.751 -0.944 -0.682 RESID 72 (A): 0.943 0.108 ----- -0.476 -0.227 -0.201 RESID 73 (H): 0.320 0.242 ----- -2.525 -1.335 -0.218 RESID 74 (E): -0.176 -0.023 ----- -1.147 -1.538 -0.369 RESID 75 (E): 3.330 0.046 ----- -1.133 -1.334 -0.217 RESID 76 (A): 0.683 -0.166 ----- 0.051 -1.052 -0.174 RESID 77 (V): -0.071 0.106 ----- -0.974 0.873 -0.319 RESID 78 (A): 4.145 -0.025 ----- -0.835 -0.177 0.216 RESID 79 (K): -1.714 0.080 ----- -1.346 0.426 -0.608 RESID 80 (M): -0.580 -0.206 ----- 1.683 0.073 -0.394 RESID 81 (T): 0.107 -0.087 ----- 0.244 0.774 1.099 RESID 82 (P): ----- -0.256 ----- 0.397 -0.081 ----- RESID 83 (E): -2.905 -0.088 ----- 0.283 0.156 -0.184 RESID 84 (A): 1.790 -0.020 ----- -0.032 0.352 -0.522 RESID 85 (K): -0.261 -0.238 ----- 1.275 0.929 0.892 RESID 86 (K): 1.439 -0.031 ----- -0.035 0.339 0.207 RESID 87 (A): -0.238 0.067 ----- -0.617 0.449 -0.612 RESID 88 (D): -2.223 -0.203 ----- -0.666 0.726 0.288 RESID 89 (A): -1.368 -0.031 ----- 0.257 -0.733 -0.357 RESID 90 (E): -0.962 0.001 ----- -0.968 -0.920 -0.273 RESID 91 (L): 0.611 -0.090 ----- 0.071 -0.517 0.222 RESID 92 (S): 1.855 -0.184 ----- 0.012 -0.394 0.414 RESID 93 (K): -0.187 -0.291 ----- -0.092 0.179 -0.572 RESID 94 (I): -2.689 -0.308 ----- 0.470 0.056 -0.826 RESID 95 (A): -0.001 -0.193 ----- 0.873 -0.412 0.083 RESID 96 (E): -0.889 -0.099 ----- -2.098 -3.119 -0.192 RESID 97 (D): -1.164 -0.391 ----- 0.272 -0.701 -1.058 RESID 98 (D): 3.719 0.207 ----- -2.096 -1.873 0.223 RESID 99 (S): 0.585 0.049 ----- -0.750 0.636 0.609 RESID 100 (L): -2.361 0.343 ----- -1.300 4.651 -0.163 RESID 101 (N): -0.585 -0.112 ----- -2.425 -0.893 0.755 RESID 102 (G): -5.051 ----- ----- 2.351 ----- 0.027 RESID 103 (I): 2.097 0.106 ----- 2.603 0.656 -0.721 RESID 104 (Q): 1.362 0.132 ----- -1.150 -0.176 -0.297 RESID 105 (K): -1.194 -0.370 ----- 1.022 1.333 0.491 RESID 106 (A): ----- -0.107 ----- -3.411 1.457 ----- RESID 107 (Q): -1.987 0.577 ----- -4.042 0.350 0.153 RESID 108 (K): 0.918 -0.043 ----- -0.101 0.348 0.239 RESID 109 (I): 1.043 -0.188 ----- 0.988 1.454 0.180 RESID 110 (Q): 0.265 -0.057 ----- -0.063 -0.088 -0.315 RESID 111 (A): -1.582 -0.085 ----- -0.196 -0.554 -0.503 RESID 112 (I): 3.450 -0.222 ----- 0.324 0.415 -0.506 RESID 113 (Y): -1.526 -0.156 ----- 0.504 -0.051 0.002 RESID 114 (K): -2.776 0.082 ----- 0.360 1.332 -0.077 RESID 115 (T): -7.033 0.249 ----- -2.481 1.093 -0.096 RESID 116 (L): 0.084 0.370 ----- -1.466 0.459 -0.070 RESID 117 (P): ----- 0.049 ----- -0.145 -0.215 ----- RESID 118 (Q): 4.181 -0.315 ----- ----- 0.260 0.232 RESID 119 (S): -2.400 -0.349 ----- -0.351 -0.835 0.353 RESID 120 (V): 0.604 -0.152 ----- 0.478 0.000 -0.691 RESID 121 (K): 0.121 -0.330 ----- 1.198 0.123 -0.192 RESID 122 (D): -1.158 -0.127 ----- -0.554 -2.095 0.327 RESID 123 (E): 1.113 -0.124 ----- 0.860 0.972 -0.629 RESID 124 (L): 0.277 -0.509 ----- 0.208 -0.467 -0.068 RESID 125 (E): -1.892 -0.032 ----- -1.062 -0.742 -0.114 RESID 126 (K): 0.715 -0.088 ----- 0.664 0.061 -0.029 RESID 127 (G): -2.199 ----- ----- 0.577 ----- -0.117 RESID 128 (I): -2.889 -0.259 ----- 1.057 1.241 -0.307 RESID 129 (G): -0.347 ----- ----- -0.178 ----- -0.568 RESID 130 (P): ----- -0.063 ----- -0.139 0.819 ----- RESID 131 (A): -4.440 -0.319 ----- 0.412 -1.533 -0.177 RESID 132 (V): -5.149 -0.135 ----- -1.308 -0.324 -0.552 RESID 133 (P): ----- -0.268 ----- 0.701 -0.553 ----- DATA CS_STAT_INFO N RMS: 2.623 ppm Count: 118 Average Difference: 0.369 +/- 2.608 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 135 Average Difference: 0.049 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.204 ppm Count: 128 Average Difference: 0.134 +/- 1.201 ppm DATA CS_STAT_INFO CB RMS: 1.127 ppm Count: 123 Average Difference: 0.202 +/- 1.113 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 119 Average Difference: 0.124 +/- 0.533 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.560 4.560 4.844 -0.284 RESID 2 (D): CA 53.200 53.200 53.699 -0.499 RESID 2 (D): CB 39.400 39.400 42.408 -3.008 RESID 2 (D): H 8.195 8.195 8.448 -0.254 RESID 3 (T): N 116.354 116.354 117.363 -1.009 RESID 3 (T): HA 4.304 4.304 4.517 -0.213 RESID 3 (T): CA 59.975 59.975 60.849 -0.874 RESID 3 (T): CB 69.280 69.280 68.882 0.398 RESID 3 (T): H 7.870 7.870 8.327 -0.457 RESID 4 (P): HA 4.481 4.481 4.638 -0.157 RESID 4 (P): CA 61.363 61.363 61.725 -0.362 RESID 4 (P): CB 29.998 29.998 31.210 -1.212 RESID 8 (P): HA 4.116 4.116 3.623 0.493 RESID 8 (P): CA 65.392 65.392 62.133 3.259 RESID 8 (P): CB 31.976 31.976 31.308 0.668 RESID 9 (F): N 109.414 109.414 126.160 -16.746 RESID 9 (F): HA 4.486 4.486 4.020 0.466 RESID 9 (F): CA 57.754 57.754 60.496 -2.742 RESID 9 (F): CB 37.396 37.396 38.934 -1.538 RESID 9 (F): H 6.203 6.203 8.675 -2.472 RESID 10 (L): N 117.913 117.913 113.252 4.661 RESID 10 (L): HA 4.295 4.295 4.378 -0.083 RESID 10 (L): CA 52.749 52.749 52.772 -0.023 RESID 10 (L): CB 42.361 42.361 38.462 3.899 RESID 10 (L): H 6.980 6.980 7.710 -0.730 RESID 11 (A): N 123.765 123.765 123.573 0.192 RESID 11 (A): HA 3.865 3.865 3.908 -0.043 RESID 11 (A): CA 54.417 54.417 53.582 0.835 RESID 11 (A): CB 17.938 17.938 18.414 -0.476 RESID 11 (A): H 6.998 6.998 7.501 -0.503 RESID 12 (G): N 112.408 112.408 111.457 0.951 RESID 12 (G): CA 45.234 45.234 44.745 0.489 RESID 12 (G): H 8.746 8.746 8.431 0.315 RESID 13 (A): N 123.861 123.861 125.249 -1.388 RESID 13 (A): HA 4.579 4.579 4.762 -0.183 RESID 13 (A): CA 50.797 50.797 50.955 -0.158 RESID 13 (A): CB 18.003 18.003 18.743 -0.740 RESID 13 (A): H 7.904 7.904 7.607 0.297 RESID 14 (P): HA 4.487 4.487 4.618 -0.131 RESID 14 (P): CA 62.432 62.432 62.266 0.166 RESID 14 (P): CB 32.436 32.436 32.681 -0.244 RESID 15 (Q): N 121.929 121.929 119.169 2.760 RESID 15 (Q): HA 3.934 3.934 3.951 -0.017 RESID 15 (Q): CA 59.199 59.199 60.297 -1.098 RESID 15 (Q): CB 28.505 28.505 28.180 0.325 RESID 15 (Q): H 8.878 8.878 8.808 0.070 RESID 16 (D): N 115.696 115.696 118.675 -2.979 RESID 16 (D): HA 4.284 4.284 4.430 -0.146 RESID 16 (D): CA 56.587 56.587 57.456 -0.869 RESID 16 (D): CB 38.294 38.294 40.315 -2.021 RESID 16 (D): H 8.952 8.952 8.660 0.292 RESID 17 (V): N 123.529 123.529 120.295 3.234 RESID 17 (V): HA 3.876 3.876 3.820 0.056 RESID 17 (V): CA 65.943 65.943 65.507 0.436 RESID 17 (V): CB 31.636 31.636 32.134 -0.498 RESID 17 (V): H 7.339 7.339 7.682 -0.343 RESID 18 (V): N 119.813 119.813 121.205 -1.392 RESID 18 (V): HA 3.311 3.311 3.823 -0.512 RESID 18 (V): CA 67.455 67.455 66.829 0.626 RESID 18 (V): CB 31.677 31.677 30.762 0.915 RESID 18 (V): H 7.319 7.319 8.523 -1.204 RESID 19 (K): N 117.257 117.257 120.557 -3.300 RESID 19 (K): HA 4.031 4.031 4.098 -0.067 RESID 19 (K): CA 59.735 59.735 59.235 0.500 RESID 19 (K): CB 32.444 32.444 31.660 0.784 RESID 19 (K): H 8.527 8.527 8.342 0.185 RESID 20 (A): N 120.943 120.943 121.757 -0.814 RESID 20 (A): HA 3.961 3.961 3.895 0.066 RESID 20 (A): CA 55.018 55.018 54.845 0.173 RESID 20 (A): CB 18.176 18.176 17.661 0.515 RESID 20 (A): H 7.436 7.436 7.390 0.046 RESID 21 (F): N 121.447 121.447 119.469 1.978 RESID 21 (F): HA 2.814 2.814 4.013 -1.199 RESID 21 (F): CA 60.563 60.563 60.704 -0.141 RESID 21 (F): CB 37.747 37.747 38.701 -0.954 RESID 21 (F): H 7.709 7.709 8.334 -0.625 RESID 22 (F): N 115.993 115.993 119.569 -3.576 RESID 22 (F): HA 3.760 3.760 3.208 0.552 RESID 22 (F): CA 62.463 62.463 61.461 1.002 RESID 22 (F): CB 38.280 38.280 38.548 -0.268 RESID 22 (F): H 7.500 7.500 8.410 -0.910 RESID 23 (E): N 120.666 120.666 119.773 0.893 RESID 23 (E): HA 3.940 3.940 3.988 -0.048 RESID 23 (E): CA 58.700 58.700 59.296 -0.596 RESID 23 (E): CB 28.070 28.070 29.604 -1.534 RESID 23 (E): H 8.306 8.306 8.157 0.149 RESID 24 (L): N 124.143 124.143 121.885 2.258 RESID 24 (L): HA 3.725 3.725 4.011 -0.286 RESID 24 (L): CA 58.092 58.092 57.993 0.099 RESID 24 (L): CB 40.996 40.996 42.047 -1.051 RESID 24 (L): H 7.479 7.479 7.920 -0.441 RESID 25 (L): N 116.878 116.878 118.414 -1.536 RESID 25 (L): HA 3.522 3.522 3.948 -0.426 RESID 25 (L): CA 57.826 57.826 57.106 0.720 RESID 25 (L): CB 41.024 41.024 40.866 0.158 RESID 25 (L): H 7.347 7.347 8.259 -0.912 RESID 26 (K): N 118.460 118.460 118.060 0.400 RESID 26 (K): HA 3.961 3.961 3.995 -0.034 RESID 26 (K): CA 58.700 58.700 59.283 -0.583 RESID 26 (K): CB 32.151 32.151 32.269 -0.118 RESID 26 (K): H 7.528 7.528 8.082 -0.554 RESID 27 (K): N 121.136 121.136 116.601 4.535 RESID 27 (K): HA 3.964 3.964 4.163 -0.199 RESID 27 (K): CA 58.842 58.842 57.947 0.895 RESID 27 (K): CB 31.953 31.953 32.301 -0.348 RESID 27 (K): H 8.122 8.122 7.581 0.541 RESID 28 (D): N 116.768 116.768 118.401 -1.633 RESID 28 (D): HA 4.622 4.622 4.869 -0.247 RESID 28 (D): CA 52.540 52.540 53.612 -1.072 RESID 28 (D): CB 37.756 37.756 40.843 -3.087 RESID 28 (D): H 7.786 7.786 7.562 0.224 RESID 29 (E): N 119.405 119.405 120.031 -0.626 RESID 29 (E): HA 4.052 4.052 4.179 -0.127 RESID 29 (E): CA 59.400 59.400 58.725 0.675 RESID 29 (E): CB 28.547 28.547 29.779 -1.232 RESID 29 (E): H 7.231 7.231 7.652 -0.421 RESID 30 (T): N 105.811 105.811 112.039 -6.228 RESID 30 (T): HA 4.421 4.421 4.442 -0.021 RESID 30 (T): CA 61.089 61.089 62.008 -0.919 RESID 30 (T): CB 68.781 68.781 69.204 -0.423 RESID 30 (T): H 7.894 7.894 8.088 -0.194 RESID 31 (K): N 122.194 122.194 123.068 -0.874 RESID 31 (K): HA 4.485 4.485 4.431 0.054 RESID 31 (K): CA 56.190 56.190 55.351 0.839 RESID 31 (K): CB 34.060 34.060 32.908 1.152 RESID 31 (K): H 7.650 7.650 7.630 0.020 RESID 32 (T): N 109.072 109.072 112.139 -3.067 RESID 32 (T): HA 4.233 4.233 4.581 -0.348 RESID 32 (T): CA 60.798 60.798 60.270 0.528 RESID 32 (T): CB 70.446 70.446 72.115 -1.669 RESID 32 (T): H 7.787 7.787 7.849 -0.062 RESID 33 (D): N 120.385 120.385 122.502 -2.117 RESID 33 (D): HA 4.594 4.594 4.438 0.156 RESID 33 (D): CA 58.770 58.770 60.362 -1.592 RESID 33 (D): CB 37.192 37.192 39.705 -2.513 RESID 33 (D): H 9.280 9.280 9.082 0.198 RESID 34 (P): HA 4.268 4.268 4.446 -0.177 RESID 34 (P): CA 65.956 65.956 65.787 0.169 RESID 34 (P): CB 31.185 31.185 31.384 -0.199 RESID 35 (E): N 116.576 116.576 118.142 -1.566 RESID 35 (E): HA 3.936 3.936 4.079 -0.143 RESID 35 (E): CA 58.500 58.500 59.898 -1.398 RESID 35 (E): CB 29.201 29.201 29.030 0.171 RESID 35 (E): H 7.019 7.019 8.433 -1.414 RESID 36 (I): N 122.127 122.127 119.537 2.590 RESID 36 (I): HA 3.606 3.606 3.766 -0.160 RESID 36 (I): CA 65.649 65.649 65.392 0.257 RESID 36 (I): CB 38.181 38.181 38.319 -0.138 RESID 36 (I): H 8.369 8.369 8.489 -0.120 RESID 37 (E): N 117.968 117.968 119.982 -2.014 RESID 37 (E): HA 3.924 3.924 3.486 0.438 RESID 37 (E): CA 59.520 59.520 59.167 0.353 RESID 37 (E): CB 28.326 28.326 28.478 -0.152 RESID 37 (E): H 8.353 8.353 8.212 0.141 RESID 38 (K): N 118.828 118.828 119.980 -1.152 RESID 38 (K): HA 4.094 4.094 3.825 0.269 RESID 38 (K): CA 59.700 59.700 59.925 -0.225 RESID 38 (K): CB 32.180 32.180 32.128 0.052 RESID 38 (K): H 7.520 7.520 8.129 -0.609 RESID 39 (D): N 120.922 120.922 119.787 1.135 RESID 39 (D): HA 4.447 4.447 4.412 0.035 RESID 39 (D): CA 56.500 56.500 57.317 -0.817 RESID 39 (D): CB 38.908 38.908 41.044 -2.136 RESID 39 (D): H 7.848 7.848 7.480 0.368 RESID 40 (L): N 123.185 123.185 120.549 2.636 RESID 40 (L): HA 4.148 4.148 4.344 -0.196 RESID 40 (L): CA 58.298 58.298 58.392 -0.094 RESID 40 (L): CB 42.370 42.370 41.304 1.066 RESID 40 (L): H 8.976 8.976 8.167 0.809 RESID 41 (D): N 119.246 119.246 119.032 0.214 RESID 41 (D): HA 4.227 4.227 4.171 0.056 RESID 41 (D): CA 56.998 56.998 57.305 -0.307 RESID 41 (D): CB 39.586 39.586 40.841 -1.255 RESID 41 (D): H 8.611 8.611 8.197 0.414 RESID 42 (A): N 119.387 119.387 122.376 -2.989 RESID 42 (A): HA 4.066 4.066 3.948 0.118 RESID 42 (A): CA 54.622 54.622 55.009 -0.387 RESID 42 (A): CB 18.006 18.006 18.098 -0.092 RESID 42 (A): H 7.614 7.614 7.990 -0.376 RESID 43 (W): N 120.382 120.382 116.487 3.895 RESID 43 (W): HA 4.227 4.227 4.463 -0.236 RESID 43 (W): CA 61.613 61.613 57.876 3.737 RESID 43 (W): CB 28.230 28.230 29.218 -0.988 RESID 43 (W): H 8.121 8.121 7.394 0.727 RESID 44 (V): N 120.028 120.028 122.935 -2.907 RESID 44 (V): HA 2.863 2.863 2.713 0.150 RESID 44 (V): CA 65.694 65.694 65.403 0.291 RESID 44 (V): CB 30.825 30.825 31.027 -0.202 RESID 44 (V): H 9.040 9.040 7.261 1.779 RESID 45 (D): N 118.438 118.438 118.106 0.332 RESID 45 (D): HA 4.319 4.319 4.299 0.020 RESID 45 (D): CA 56.000 56.000 56.395 -0.395 RESID 45 (D): CB 38.500 38.500 40.815 -2.315 RESID 45 (D): H 7.485 7.485 8.258 -0.773 RESID 46 (T): N 110.299 110.299 112.764 -2.465 RESID 46 (T): HA 4.180 4.180 4.270 -0.090 RESID 46 (T): CA 63.252 63.252 62.509 0.743 RESID 46 (T): CB 70.112 70.112 69.359 0.753 RESID 46 (T): H 7.580 7.580 7.524 0.056 RESID 47 (L): N 120.158 120.158 122.286 -2.128 RESID 47 (L): HA 3.838 3.838 4.062 -0.224 RESID 47 (L): CA 55.604 55.604 56.346 -0.742 RESID 47 (L): CB 43.115 43.115 42.320 0.795 RESID 47 (L): H 7.022 7.022 7.490 -0.468 RESID 48 (G): N 104.927 104.927 106.020 -1.093 RESID 48 (G): CA 44.500 44.500 44.561 -0.061 RESID 48 (G): H 7.667 7.667 8.165 -0.498 RESID 49 (G): N 108.141 108.141 110.806 -2.665 RESID 49 (G): CA 46.819 46.819 44.949 1.870 RESID 49 (G): H 8.533 8.533 7.686 0.847 RESID 50 (D): N 122.133 122.133 120.796 1.337 RESID 50 (D): HA 4.821 4.821 4.410 0.411 RESID 50 (D): CA 52.962 52.962 55.892 -2.930 RESID 50 (D): CB 39.400 39.400 40.712 -1.312 RESID 50 (D): H 8.335 8.335 8.502 -0.167 RESID 51 (Y): N 116.727 116.727 119.171 -2.444 RESID 51 (Y): HA 4.026 4.026 3.950 0.075 RESID 51 (Y): CA 62.982 62.982 60.201 2.781 RESID 51 (Y): CB 38.425 38.425 37.188 1.237 RESID 51 (Y): H 7.307 7.307 8.044 -0.737 RESID 52 (K): N 119.945 119.945 119.296 0.649 RESID 52 (K): HA 3.881 3.881 4.071 -0.190 RESID 52 (K): CA 60.138 60.138 59.193 0.945 RESID 52 (K): CB 32.016 32.016 31.290 0.726 RESID 52 (K): H 8.370 8.370 7.779 0.591 RESID 53 (A): N 121.977 121.977 121.839 0.138 RESID 53 (A): HA 4.098 4.098 4.141 -0.043 RESID 53 (A): CA 55.203 55.203 55.225 -0.022 RESID 53 (A): CB 17.795 17.795 18.177 -0.382 RESID 53 (A): H 7.913 7.913 8.107 -0.194 RESID 54 (K): N 117.600 117.600 119.089 -1.489 RESID 54 (K): HA 4.075 4.075 4.188 -0.113 RESID 54 (K): CA 59.428 59.428 59.077 0.351 RESID 54 (K): CB 33.451 33.451 31.901 1.550 RESID 54 (K): H 7.963 7.963 7.386 0.577 RESID 55 (F): N 123.083 123.083 122.587 0.496 RESID 55 (F): HA 3.917 3.917 4.528 -0.611 RESID 55 (F): CA 60.008 60.008 59.623 0.385 RESID 55 (F): CB 39.665 39.665 38.786 0.879 RESID 55 (F): H 8.967 8.967 8.271 0.696 RESID 56 (E): N 118.603 118.603 118.903 -0.300 RESID 56 (E): HA 3.705 3.705 3.562 0.143 RESID 56 (E): CA 58.898 58.898 59.263 -0.365 RESID 56 (E): CB 27.915 27.915 28.691 -0.776 RESID 56 (E): H 8.514 8.514 8.123 0.391 RESID 57 (T): N 117.055 117.055 115.795 1.260 RESID 57 (T): HA 3.803 3.803 4.098 -0.295 RESID 57 (T): CA 66.912 66.912 66.032 0.880 RESID 57 (T): CB 68.800 68.800 68.830 -0.030 RESID 57 (T): H 7.997 7.997 7.801 0.196 RESID 58 (F): N 123.608 123.608 122.242 1.366 RESID 58 (F): HA 4.310 4.310 4.257 0.053 RESID 58 (F): CA 60.800 60.800 61.879 -1.079 RESID 58 (F): CB 38.994 38.994 38.819 0.175 RESID 58 (F): H 7.898 7.898 8.805 -0.907 RESID 59 (K): N 119.410 119.410 119.816 -0.406 RESID 59 (K): HA 3.411 3.411 3.897 -0.486 RESID 59 (K): CA 59.959 59.959 60.119 -0.160 RESID 59 (K): CB 31.609 31.609 32.159 -0.550 RESID 59 (K): H 8.337 8.337 8.595 -0.258 RESID 60 (K): N 119.497 119.497 118.512 0.985 RESID 60 (K): HA 3.837 3.837 3.918 -0.081 RESID 60 (K): CA 59.698 59.698 59.667 0.031 RESID 60 (K): CB 32.297 32.297 32.296 0.001 RESID 60 (K): H 7.612 7.612 7.469 0.143 RESID 61 (E): N 120.540 120.540 119.899 0.641 RESID 61 (E): HA 3.998 3.998 3.913 0.085 RESID 61 (E): CA 58.700 58.700 59.434 -0.734 RESID 61 (E): CB 28.053 28.053 29.386 -1.333 RESID 61 (E): H 8.071 8.071 7.980 0.091 RESID 62 (M): N 121.290 121.290 118.626 2.664 RESID 62 (M): HA 4.097 4.097 4.106 -0.009 RESID 62 (M): CA 57.200 57.200 58.054 -0.854 RESID 62 (M): CB 31.803 31.803 32.226 -0.423 RESID 62 (M): H 8.133 8.133 8.574 -0.441 RESID 63 (K): N 120.378 120.378 120.431 -0.053 RESID 63 (K): HA 3.945 3.945 3.894 0.051 RESID 63 (K): CA 59.000 59.000 59.940 -0.940 RESID 63 (K): CB 32.010 32.010 32.412 -0.402 RESID 63 (K): H 7.842 7.842 8.256 -0.414 RESID 64 (A): N 122.025 122.025 121.592 0.433 RESID 64 (A): HA 4.140 4.140 4.056 0.084 RESID 64 (A): CA 54.860 54.860 55.281 -0.421 RESID 64 (A): CB 17.803 17.803 18.086 -0.283 RESID 64 (A): H 7.664 7.664 8.038 -0.374 RESID 65 (K): N 119.948 119.948 119.316 0.632 RESID 65 (K): HA 3.999 3.999 3.894 0.105 RESID 65 (K): CA 58.722 58.722 59.883 -1.161 RESID 65 (K): CB 31.998 31.998 32.470 -0.472 RESID 65 (K): H 7.982 7.982 8.209 -0.227 RESID 66 (E): N 118.632 118.632 119.122 -0.490 RESID 66 (E): HA 4.034 4.034 3.978 0.056 RESID 66 (E): CA 58.922 58.922 59.620 -0.698 RESID 66 (E): CB 27.846 27.846 29.544 -1.698 RESID 66 (E): H 8.261 8.261 8.290 -0.029 RESID 67 (A): HA 4.181 4.181 3.937 0.244 RESID 67 (A): CA 54.887 54.887 55.369 -0.482 RESID 67 (A): CB 17.858 17.858 18.234 -0.376 RESID 68 (E): N 119.398 119.398 118.870 0.528 RESID 68 (E): HA 3.911 3.911 3.992 -0.081 RESID 68 (E): CA 58.632 58.632 59.423 -0.791 RESID 68 (E): CB 28.262 28.262 29.647 -1.385 RESID 68 (E): H 7.829 7.829 7.951 -0.122 RESID 69 (L): N 119.871 119.871 121.359 -1.488 RESID 69 (L): HA 4.038 4.038 3.954 0.084 RESID 69 (L): CA 58.087 58.087 58.587 -0.500 RESID 69 (L): CB 41.580 41.580 41.738 -0.158 RESID 69 (L): H 8.428 8.428 8.179 0.249 RESID 70 (A): N 122.464 122.464 121.033 1.431 RESID 70 (A): HA 4.160 4.160 3.933 0.227 RESID 70 (A): CA 54.831 54.831 55.199 -0.368 RESID 70 (A): CB 18.000 18.000 18.207 -0.207 RESID 70 (A): H 8.091 8.091 8.425 -0.334 RESID 71 (K): N 119.708 119.708 120.179 -0.471 RESID 71 (K): HA 4.087 4.087 4.013 0.074 RESID 71 (K): CA 58.836 58.836 59.603 -0.767 RESID 71 (K): CB 31.610 31.610 32.589 -0.979 RESID 71 (K): H 7.674 7.674 8.282 -0.608 RESID 72 (A): N 122.287 122.287 121.915 0.372 RESID 72 (A): HA 4.131 4.131 4.041 0.090 RESID 72 (A): CA 54.745 54.745 55.063 -0.318 RESID 72 (A): CB 17.735 17.735 18.270 -0.534 RESID 72 (A): H 7.902 7.902 8.010 -0.108 RESID 73 (H): N 118.207 118.207 118.068 0.139 RESID 73 (H): HA 4.393 4.393 4.135 0.258 RESID 73 (H): CA 58.011 58.011 60.345 -2.334 RESID 73 (H): CB 28.480 28.480 29.859 -1.379 RESID 73 (H): H 8.458 8.458 8.716 -0.258 RESID 74 (E): N 119.264 119.264 119.310 -0.046 RESID 74 (E): HA 3.906 3.906 3.943 -0.037 RESID 74 (E): CA 58.828 58.828 60.000 -1.172 RESID 74 (E): CB 27.939 27.939 29.480 -1.541 RESID 74 (E): H 8.226 8.226 8.571 -0.345 RESID 75 (E): N 122.303 122.303 119.047 3.256 RESID 75 (E): HA 4.083 4.083 4.035 0.048 RESID 75 (E): CA 58.251 58.251 59.103 -0.852 RESID 75 (E): CB 28.219 28.219 29.523 -1.304 RESID 75 (E): H 7.919 7.919 8.148 -0.229 RESID 76 (A): N 121.624 121.624 121.363 0.261 RESID 76 (A): HA 3.997 3.997 4.163 -0.166 RESID 76 (A): CA 54.697 54.697 54.700 -0.003 RESID 76 (A): CB 17.587 17.587 18.549 -0.962 RESID 76 (A): H 7.671 7.671 7.815 -0.144 RESID 77 (V): N 119.173 119.173 118.569 0.604 RESID 77 (V): HA 3.804 3.804 3.785 0.019 RESID 77 (V): CA 64.432 64.432 65.001 -0.569 RESID 77 (V): CB 32.372 32.372 31.211 1.161 RESID 77 (V): H 8.045 8.045 8.276 -0.231 RESID 78 (A): N 126.902 126.902 122.718 4.184 RESID 78 (A): HA 4.044 4.044 4.046 -0.002 RESID 78 (A): CA 54.153 54.153 54.983 -0.830 RESID 78 (A): CB 18.323 18.323 18.548 -0.225 RESID 78 (A): H 8.138 8.138 7.815 0.323 RESID 79 (K): N 114.908 114.908 116.466 -1.558 RESID 79 (K): HA 4.313 4.313 4.251 0.062 RESID 79 (K): CA 55.600 55.600 56.858 -1.258 RESID 79 (K): CB 32.718 32.718 32.138 0.580 RESID 79 (K): H 7.198 7.198 7.903 -0.705 RESID 80 (M): N 120.096 120.096 120.505 -0.409 RESID 80 (M): HA 4.418 4.418 4.625 -0.207 RESID 80 (M): CA 56.500 56.500 54.769 1.731 RESID 80 (M): CB 33.887 33.887 33.814 0.073 RESID 80 (M): H 7.541 7.541 7.937 -0.396 RESID 81 (T): N 113.534 113.534 113.469 0.065 RESID 81 (T): HA 4.346 4.346 4.412 -0.066 RESID 81 (T): CA 61.327 61.327 61.130 0.197 RESID 81 (T): CB 68.579 68.579 67.763 0.816 RESID 81 (T): H 9.290 9.290 8.182 1.108 RESID 82 (P): HA 4.052 4.052 4.303 -0.251 RESID 82 (P): CA 65.940 65.940 65.510 0.430 RESID 82 (P): CB 31.828 31.828 31.896 -0.068 RESID 83 (E): N 116.084 116.084 118.983 -2.899 RESID 83 (E): HA 3.967 3.967 4.022 -0.055 RESID 83 (E): CA 59.600 59.600 59.486 0.114 RESID 83 (E): CB 28.316 28.316 28.404 -0.088 RESID 83 (E): H 8.662 8.662 8.932 -0.270 RESID 84 (A): N 124.175 124.175 124.002 0.173 RESID 84 (A): HA 4.057 4.057 4.014 0.043 RESID 84 (A): CA 55.000 55.000 54.970 0.030 RESID 84 (A): CB 18.595 18.595 18.200 0.395 RESID 84 (A): H 7.695 7.695 8.074 -0.379 RESID 85 (K): N 118.796 118.796 119.178 -0.382 RESID 85 (K): HA 3.760 3.760 3.948 -0.188 RESID 85 (K): CA 60.277 60.277 59.530 0.747 RESID 85 (K): CB 32.764 32.764 32.157 0.607 RESID 85 (K): H 8.529 8.529 7.628 0.901 RESID 86 (K): N 119.995 119.995 118.578 1.417 RESID 86 (K): HA 4.003 4.003 3.990 0.013 RESID 86 (K): CA 59.200 59.200 59.242 -0.042 RESID 86 (K): CB 32.356 32.356 32.117 0.239 RESID 86 (K): H 7.835 7.835 7.627 0.208 RESID 87 (A): N 121.918 121.918 122.619 -0.701 RESID 87 (A): HA 4.089 4.089 4.055 0.034 RESID 87 (A): CA 54.663 54.663 55.258 -0.595 RESID 87 (A): CB 18.759 18.759 18.470 0.289 RESID 87 (A): H 7.564 7.564 8.212 -0.648 RESID 88 (D): N 116.921 116.921 119.219 -2.298 RESID 88 (D): HA 4.187 4.187 4.370 -0.183 RESID 88 (D): CA 57.581 57.581 58.288 -0.707 RESID 88 (D): CB 41.453 41.453 40.670 0.783 RESID 88 (D): H 8.819 8.819 8.502 0.317 RESID 89 (A): N 122.006 122.006 123.516 -1.510 RESID 89 (A): HA 4.066 4.066 4.078 -0.012 RESID 89 (A): CA 55.187 55.187 55.047 0.140 RESID 89 (A): CB 17.760 17.760 18.303 -0.543 RESID 89 (A): H 7.993 7.993 8.357 -0.364 RESID 90 (E): N 118.271 118.271 120.045 -1.774 RESID 90 (E): HA 4.009 4.009 4.002 0.007 RESID 90 (E): CA 58.693 58.693 59.400 -0.707 RESID 90 (E): CB 28.499 28.499 29.522 -1.023 RESID 90 (E): H 7.748 7.748 8.071 -0.323 RESID 91 (L): N 120.597 120.597 120.206 0.391 RESID 91 (L): HA 3.963 3.963 4.057 -0.094 RESID 91 (L): CA 58.115 58.115 58.111 0.004 RESID 91 (L): CB 41.618 41.618 41.857 -0.239 RESID 91 (L): H 8.433 8.433 8.301 0.132 RESID 92 (S): N 115.986 115.986 114.115 1.871 RESID 92 (S): HA 4.029 4.029 4.192 -0.163 RESID 92 (S): CA 61.657 61.657 61.817 -0.160 RESID 92 (S): CB 62.726 62.726 63.134 -0.408 RESID 92 (S): H 8.553 8.553 8.228 0.325 RESID 93 (K): N 120.638 120.638 121.690 -1.052 RESID 93 (K): HA 3.854 3.854 4.104 -0.250 RESID 93 (K): CA 59.000 59.000 59.088 -0.088 RESID 93 (K): CB 32.243 32.243 32.140 0.103 RESID 93 (K): H 7.466 7.466 8.139 -0.673 RESID 94 (I): N 118.236 118.236 121.511 -3.275 RESID 94 (I): HA 3.733 3.733 4.074 -0.341 RESID 94 (I): CA 63.836 63.836 62.788 1.048 RESID 94 (I): CB 38.142 38.142 38.016 0.126 RESID 94 (I): H 7.157 7.157 8.158 -1.001 RESID 95 (A): N 119.817 119.817 120.068 -0.251 RESID 95 (A): HA 3.812 3.812 4.096 -0.284 RESID 95 (A): CA 55.322 55.322 54.537 0.785 RESID 95 (A): CB 18.397 18.397 18.715 -0.318 RESID 95 (A): H 7.829 7.829 7.731 0.098 RESID 96 (E): N 113.237 113.237 115.264 -2.027 RESID 96 (E): HA 4.269 4.269 4.304 -0.035 RESID 96 (E): CA 54.700 54.700 57.493 -2.793 RESID 96 (E): CB 28.568 28.568 30.948 -2.380 RESID 96 (E): H 7.550 7.550 7.763 -0.213 RESID 97 (D): N 120.540 120.540 119.064 1.476 RESID 97 (D): HA 4.432 4.432 4.915 -0.483 RESID 97 (D): CA 54.130 54.130 53.697 0.433 RESID 97 (D): CB 39.731 39.731 41.320 -1.589 RESID 97 (D): H 7.272 7.272 8.350 -1.078 RESID 98 (D): N 125.783 125.783 121.768 4.015 RESID 98 (D): HA 4.657 4.657 4.433 0.224 RESID 98 (D): CA 54.640 54.640 56.913 -2.273 RESID 98 (D): CB 39.220 39.220 41.085 -1.865 RESID 98 (D): H 8.542 8.542 8.571 -0.029 RESID 99 (S): N 115.044 115.044 113.936 1.108 RESID 99 (S): HA 4.401 4.401 4.382 0.019 RESID 99 (S): CA 59.404 59.404 59.489 -0.085 RESID 99 (S): CB 64.033 64.033 63.580 0.453 RESID 99 (S): H 8.799 8.799 8.345 0.454 RESID 100 (L): N 121.409 121.409 123.846 -2.437 RESID 100 (L): HA 4.652 4.652 4.440 0.212 RESID 100 (L): CA 52.837 52.837 53.903 -1.066 RESID 100 (L): CB 45.132 45.132 39.669 5.463 RESID 100 (L): H 7.105 7.105 7.279 -0.174 RESID 101 (N): N 121.800 121.800 121.180 0.620 RESID 101 (N): HA 4.701 4.701 4.743 -0.042 RESID 101 (N): CA 51.205 51.205 52.663 -1.458 RESID 101 (N): CB 38.435 38.435 39.756 -1.321 RESID 101 (N): H 8.632 8.632 7.890 0.742 RESID 102 (G): N 105.125 105.125 108.845 -3.720 RESID 102 (G): CA 48.004 48.004 45.236 2.768 RESID 102 (G): H 8.687 8.687 8.172 0.515 RESID 103 (I): N 123.494 123.494 125.420 -1.926 RESID 103 (I): HA 3.824 3.824 3.859 -0.035 RESID 103 (I): CA 64.189 64.189 62.844 1.345 RESID 103 (I): CB 38.158 38.158 37.524 0.634 RESID 103 (I): H 7.677 7.677 8.412 -0.735 RESID 104 (Q): N 120.535 120.535 118.263 2.272 RESID 104 (Q): HA 4.018 4.018 3.907 0.111 RESID 104 (Q): CA 58.376 58.376 58.756 -0.380 RESID 104 (Q): CB 28.031 28.031 27.245 0.786 RESID 104 (Q): H 8.428 8.428 8.708 -0.280 RESID 105 (K): N 118.211 118.211 120.132 -1.921 RESID 105 (K): HA 3.615 3.615 3.974 -0.359 RESID 105 (K): CA 60.525 60.525 59.494 1.031 RESID 105 (K): CB 33.527 33.527 31.928 1.599 RESID 105 (K): H 8.563 8.563 7.822 0.741 RESID 106 (A): HA 3.940 3.940 4.144 -0.204 RESID 106 (A): CA 51.537 51.537 54.803 -3.267 RESID 106 (A): CB 19.300 19.300 17.896 1.404 RESID 107 (Q): N 117.717 117.717 118.669 -0.952 RESID 107 (Q): HA 4.556 4.556 3.990 0.566 RESID 107 (Q): CA 55.000 55.000 59.446 -4.446 RESID 107 (Q): CB 28.769 28.769 28.546 0.223 RESID 107 (Q): H 8.666 8.666 8.629 0.037 RESID 108 (K): N 120.998 120.998 120.375 0.623 RESID 108 (K): HA 3.994 3.994 3.963 0.031 RESID 108 (K): CA 59.519 59.519 60.251 -0.732 RESID 108 (K): CB 32.635 32.635 32.288 0.347 RESID 108 (K): H 8.065 8.065 7.826 0.239 RESID 109 (I): N 120.913 120.913 120.044 0.869 RESID 109 (I): HA 3.493 3.493 3.682 -0.189 RESID 109 (I): CA 65.669 65.669 64.853 0.816 RESID 109 (I): CB 38.153 38.153 36.750 1.403 RESID 109 (I): H 8.560 8.560 8.354 0.206 RESID 110 (Q): N 118.820 118.820 118.664 0.156 RESID 110 (Q): HA 3.993 3.993 4.099 -0.106 RESID 110 (Q): CA 58.900 58.900 58.970 -0.070 RESID 110 (Q): CB 28.128 28.128 28.155 -0.027 RESID 110 (Q): H 8.130 8.130 8.442 -0.312 RESID 111 (A): N 120.358 120.358 122.266 -1.908 RESID 111 (A): HA 4.031 4.031 4.097 -0.066 RESID 111 (A): CA 54.800 54.800 55.146 -0.346 RESID 111 (A): CB 17.970 17.970 18.569 -0.599 RESID 111 (A): H 7.655 7.655 8.074 -0.419 RESID 112 (I): N 117.936 117.936 115.075 2.861 RESID 112 (I): HA 3.730 3.730 3.803 -0.073 RESID 112 (I): CA 63.853 63.853 64.292 -0.439 RESID 112 (I): CB 38.161 38.161 38.027 0.134 RESID 112 (I): H 7.486 7.486 8.069 -0.583 RESID 113 (Y): N 121.429 121.429 122.775 -1.346 RESID 113 (Y): HA 3.887 3.887 4.121 -0.234 RESID 113 (Y): CA 62.354 62.354 61.689 0.665 RESID 113 (Y): CB 38.513 38.513 38.370 0.143 RESID 113 (Y): H 8.601 8.601 8.617 -0.016 RESID 114 (K): N 115.456 115.456 117.746 -2.290 RESID 114 (K): HA 4.048 4.048 4.013 0.035 RESID 114 (K): CA 58.800 58.800 58.073 0.727 RESID 114 (K): CB 32.601 32.601 32.383 0.219 RESID 114 (K): H 7.882 7.882 7.983 -0.101 RESID 115 (T): N 106.935 106.935 112.895 -5.960 RESID 115 (T): HA 4.338 4.338 4.417 -0.079 RESID 115 (T): CA 61.624 61.624 61.535 0.089 RESID 115 (T): CB 70.127 70.127 69.360 0.767 RESID 115 (T): H 7.450 7.450 7.678 -0.228 RESID 116 (L): N 123.049 123.049 125.321 -2.272 RESID 116 (L): HA 4.498 4.498 4.707 -0.209 RESID 116 (L): CA 52.733 52.733 52.753 -0.020 RESID 116 (L): CB 41.762 41.762 42.061 -0.299 RESID 116 (L): H 7.238 7.238 7.430 -0.192 RESID 117 (P): HA 4.482 4.482 4.479 0.003 RESID 117 (P): CA 62.190 62.190 62.227 -0.037 RESID 117 (P): CB 32.454 32.454 32.654 -0.200 RESID 118 (Q): N 124.699 124.699 119.578 5.121 RESID 118 (Q): HA 3.599 3.599 4.020 -0.421 RESID 118 (Q): CB 28.200 28.200 27.960 0.240 RESID 118 (Q): H 8.997 8.997 8.847 0.150 RESID 119 (S): N 112.132 112.132 115.842 -3.710 RESID 119 (S): HA 3.870 3.870 4.195 -0.325 RESID 119 (S): CA 61.300 61.300 61.214 0.086 RESID 119 (S): CB 61.791 61.791 62.666 -0.875 RESID 119 (S): H 8.756 8.756 8.533 0.223 RESID 120 (V): N 123.339 123.339 122.530 0.809 RESID 120 (V): HA 3.823 3.823 3.832 -0.009 RESID 120 (V): CA 65.403 65.403 65.149 0.254 RESID 120 (V): CB 31.735 31.735 31.196 0.539 RESID 120 (V): H 6.866 6.866 7.603 -0.737 RESID 121 (K): N 120.053 120.053 120.445 -0.392 RESID 121 (K): HA 3.655 3.655 3.945 -0.290 RESID 121 (K): CA 61.064 61.064 59.995 1.069 RESID 121 (K): CB 31.951 31.951 31.921 0.031 RESID 121 (K): H 7.805 7.805 7.872 -0.067 RESID 122 (D): N 117.269 117.269 118.817 -1.548 RESID 122 (D): HA 4.295 4.295 4.444 -0.149 RESID 122 (D): CA 56.694 56.694 57.559 -0.865 RESID 122 (D): CB 39.047 39.047 41.047 -2.000 RESID 122 (D): H 8.520 8.520 8.394 0.126 RESID 123 (E): N 119.790 119.790 119.178 0.612 RESID 123 (E): HA 3.988 3.988 4.150 -0.162 RESID 123 (E): CA 59.663 59.663 58.827 0.836 RESID 123 (E): CB 30.790 30.790 29.870 0.920 RESID 123 (E): H 7.499 7.499 8.125 -0.626 RESID 124 (L): N 118.211 118.211 117.140 1.071 RESID 124 (L): HA 3.993 3.993 4.548 -0.555 RESID 124 (L): CA 57.210 57.210 56.737 0.473 RESID 124 (L): CB 41.597 41.597 42.343 -0.746 RESID 124 (L): H 8.020 8.020 8.188 -0.168 RESID 125 (E): N 117.899 117.899 120.154 -2.255 RESID 125 (E): HA 4.018 4.018 4.030 -0.012 RESID 125 (E): CA 57.727 57.727 58.932 -1.206 RESID 125 (E): CB 28.412 28.412 29.077 -0.665 RESID 125 (E): H 8.060 8.060 8.250 -0.190 RESID 126 (K): N 118.123 118.123 117.238 0.885 RESID 126 (K): HA 4.101 4.101 4.115 -0.014 RESID 126 (K): CA 57.453 57.453 57.479 -0.026 RESID 126 (K): CB 32.551 32.551 32.839 -0.288 RESID 126 (K): H 7.657 7.657 7.898 -0.241 RESID 127 (G): N 106.728 106.728 107.467 -0.739 RESID 127 (G): CA 45.447 45.447 45.014 0.433 RESID 127 (G): H 7.880 7.880 8.208 -0.328 RESID 128 (I): N 117.946 117.946 120.043 -2.097 RESID 128 (I): HA 4.106 4.106 4.339 -0.233 RESID 128 (I): CA 61.075 61.075 59.685 1.390 RESID 128 (I): CB 38.968 38.968 36.192 2.776 RESID 128 (I): H 7.816 7.816 8.365 -0.549 RESID 129 (G): N 111.473 111.473 113.899 -2.426 RESID 129 (G): CA 44.442 44.442 44.714 -0.272 RESID 129 (G): H 7.950 7.950 8.327 -0.377 RESID 130 (P): HA 4.283 4.283 4.369 -0.086 RESID 130 (P): CA 62.850 62.850 62.541 0.308 RESID 130 (P): CB 31.610 31.610 32.769 -1.159 RESID 131 (A): N 123.923 123.923 125.271 -1.348 RESID 131 (A): HA 4.163 4.163 4.714 -0.551 RESID 131 (A): CA 52.313 52.313 52.048 0.265 RESID 131 (A): CB 19.000 19.000 19.660 -0.660 RESID 131 (A): H 8.198 8.198 8.485 -0.287 RESID 132 (V): N 119.517 119.517 123.229 -3.712 RESID 132 (V): HA 4.269 4.269 4.481 -0.211 RESID 132 (V): CA 59.423 59.423 59.949 -0.526 RESID 132 (V): CB 32.560 32.560 33.498 -0.938 RESID 132 (V): H 7.825 7.825 8.225 -0.400 RESID 133 (P): HA 4.275 4.275 4.644 -0.369 RESID 133 (P): CA 63.262 63.262 62.872 0.390 RESID 133 (P): CB 31.829 31.829 32.670 -0.841 N HA C CA CB H RESID 3 (T): -1.009 -0.213 ----- -0.874 0.398 -0.457 RESID 4 (P): ----- -0.157 ----- -0.362 -1.212 ----- RESID 8 (P): ----- 0.493 ----- 3.259 0.668 ----- RESID 9 (F): -16.746 0.466 ----- -2.742 -1.538 -2.472 RESID 10 (L): 4.661 -0.083 ----- -0.023 3.899 -0.730 RESID 11 (A): 0.192 -0.043 ----- 0.835 -0.476 -0.503 RESID 12 (G): 0.951 ----- ----- 0.489 ----- 0.315 RESID 13 (A): -1.388 -0.183 ----- -0.158 -0.740 0.297 RESID 14 (P): ----- -0.131 ----- 0.166 -0.244 ----- RESID 15 (Q): 2.760 -0.017 ----- -1.098 0.325 0.070 RESID 16 (D): -2.979 -0.146 ----- -0.869 -2.021 0.292 RESID 17 (V): 3.234 0.056 ----- 0.436 -0.498 -0.343 RESID 18 (V): -1.392 -0.512 ----- 0.626 0.915 -1.204 RESID 19 (K): -3.300 -0.067 ----- 0.500 0.784 0.185 RESID 20 (A): -0.814 0.066 ----- 0.173 0.515 0.046 RESID 21 (F): 1.978 -1.199 ----- -0.141 -0.954 -0.625 RESID 22 (F): -3.576 0.552 ----- 1.002 -0.268 -0.910 RESID 23 (E): 0.893 -0.048 ----- -0.596 -1.534 0.149 RESID 24 (L): 2.258 -0.286 ----- 0.099 -1.051 -0.441 RESID 25 (L): -1.536 -0.426 ----- 0.720 0.158 -0.912 RESID 26 (K): 0.400 -0.034 ----- -0.583 -0.118 -0.554 RESID 27 (K): 4.535 -0.199 ----- 0.895 -0.348 0.541 RESID 28 (D): -1.633 -0.247 ----- -1.072 -3.087 0.224 RESID 29 (E): -0.626 -0.127 ----- 0.675 -1.232 -0.421 RESID 30 (T): -6.228 -0.021 ----- -0.919 -0.423 -0.194 RESID 31 (K): -0.874 0.054 ----- 0.839 1.152 0.020 RESID 32 (T): -3.067 -0.348 ----- 0.528 -1.669 -0.062 RESID 33 (D): -2.117 0.156 ----- -1.592 -2.513 0.198 RESID 34 (P): ----- -0.177 ----- 0.169 -0.199 ----- RESID 35 (E): -1.566 -0.143 ----- -1.398 0.171 -1.414 RESID 36 (I): 2.590 -0.160 ----- 0.257 -0.138 -0.120 RESID 37 (E): -2.014 0.438 ----- 0.353 -0.152 0.141 RESID 38 (K): -1.152 0.269 ----- -0.225 0.052 -0.609 RESID 39 (D): 1.135 0.035 ----- -0.817 -2.136 0.368 RESID 40 (L): 2.636 -0.196 ----- -0.094 1.066 0.809 RESID 41 (D): 0.214 0.056 ----- -0.307 -1.255 0.414 RESID 42 (A): -2.989 0.118 ----- -0.387 -0.092 -0.376 RESID 43 (W): 3.895 -0.236 ----- 3.737 -0.988 0.727 RESID 44 (V): -2.907 0.150 ----- 0.291 -0.202 1.779 RESID 45 (D): 0.332 0.020 ----- -0.395 -2.315 -0.773 RESID 46 (T): -2.465 -0.090 ----- 0.743 0.753 0.056 RESID 47 (L): -2.128 -0.224 ----- -0.742 0.795 -0.468 RESID 48 (G): -1.093 ----- ----- -0.061 ----- -0.498 RESID 49 (G): -2.665 ----- ----- 1.870 ----- 0.847 RESID 50 (D): 1.337 0.411 ----- -2.930 -1.312 -0.167 RESID 51 (Y): -2.444 0.075 ----- 2.781 1.237 -0.737 RESID 52 (K): 0.649 -0.190 ----- 0.945 0.726 0.591 RESID 53 (A): 0.138 -0.043 ----- -0.022 -0.382 -0.194 RESID 54 (K): -1.489 -0.113 ----- 0.351 1.550 0.577 RESID 55 (F): 0.496 -0.611 ----- 0.385 0.879 0.696 RESID 56 (E): -0.300 0.143 ----- -0.365 -0.776 0.391 RESID 57 (T): 1.260 -0.295 ----- 0.880 -0.030 0.196 RESID 58 (F): 1.366 0.053 ----- -1.079 0.175 -0.907 RESID 59 (K): -0.406 -0.486 ----- -0.160 -0.550 -0.258 RESID 60 (K): 0.985 -0.081 ----- 0.031 0.001 0.143 RESID 61 (E): 0.641 0.085 ----- -0.734 -1.333 0.091 RESID 62 (M): 2.664 -0.009 ----- -0.854 -0.423 -0.441 RESID 63 (K): -0.053 0.051 ----- -0.940 -0.402 -0.414 RESID 64 (A): 0.433 0.084 ----- -0.421 -0.283 -0.374 RESID 65 (K): 0.632 0.105 ----- -1.161 -0.472 -0.227 RESID 66 (E): -0.490 0.056 ----- -0.698 -1.698 -0.029 RESID 67 (A): ----- 0.244 ----- -0.482 -0.376 ----- RESID 68 (E): 0.528 -0.081 ----- -0.791 -1.385 -0.122 RESID 69 (L): -1.488 0.084 ----- -0.500 -0.158 0.249 RESID 70 (A): 1.431 0.227 ----- -0.368 -0.207 -0.334 RESID 71 (K): -0.471 0.074 ----- -0.767 -0.979 -0.608 RESID 72 (A): 0.372 0.090 ----- -0.318 -0.534 -0.108 RESID 73 (H): 0.139 0.258 ----- -2.334 -1.379 -0.258 RESID 74 (E): -0.046 -0.037 ----- -1.172 -1.541 -0.345 RESID 75 (E): 3.256 0.048 ----- -0.852 -1.304 -0.229 RESID 76 (A): 0.261 -0.166 ----- -0.003 -0.962 -0.144 RESID 77 (V): 0.604 0.019 ----- -0.569 1.161 -0.231 RESID 78 (A): 4.184 -0.002 ----- -0.830 -0.225 0.323 RESID 79 (K): -1.558 0.062 ----- -1.258 0.580 -0.705 RESID 80 (M): -0.409 -0.207 ----- 1.731 0.073 -0.396 RESID 81 (T): 0.065 -0.066 ----- 0.197 0.816 1.108 RESID 82 (P): ----- -0.251 ----- 0.430 -0.068 ----- RESID 83 (E): -2.899 -0.055 ----- 0.114 -0.088 -0.270 RESID 84 (A): 0.173 0.043 ----- 0.030 0.395 -0.379 RESID 85 (K): -0.382 -0.188 ----- 0.747 0.607 0.901 RESID 86 (K): 1.417 0.013 ----- -0.042 0.239 0.208 RESID 87 (A): -0.701 0.034 ----- -0.595 0.289 -0.648 RESID 88 (D): -2.298 -0.183 ----- -0.707 0.783 0.317 RESID 89 (A): -1.510 -0.012 ----- 0.140 -0.543 -0.364 RESID 90 (E): -1.774 0.007 ----- -0.707 -1.023 -0.323 RESID 91 (L): 0.391 -0.094 ----- 0.004 -0.239 0.132 RESID 92 (S): 1.871 -0.163 ----- -0.160 -0.408 0.325 RESID 93 (K): -1.052 -0.250 ----- -0.088 0.103 -0.673 RESID 94 (I): -3.275 -0.341 ----- 1.048 0.126 -1.001 RESID 95 (A): -0.251 -0.284 ----- 0.785 -0.318 0.098 RESID 96 (E): -2.027 -0.035 ----- -2.793 -2.380 -0.213 RESID 97 (D): 1.476 -0.483 ----- 0.433 -1.589 -1.078 RESID 98 (D): 4.015 0.224 ----- -2.273 -1.865 -0.029 RESID 99 (S): 1.108 0.019 ----- -0.085 0.453 0.454 RESID 100 (L): -2.437 0.212 ----- -1.066 5.463 -0.174 RESID 101 (N): 0.620 -0.042 ----- -1.458 -1.321 0.742 RESID 102 (G): -3.720 ----- ----- 2.768 ----- 0.515 RESID 103 (I): -1.926 -0.035 ----- 1.345 0.634 -0.735 RESID 104 (Q): 2.272 0.111 ----- -0.380 0.786 -0.280 RESID 105 (K): -1.921 -0.359 ----- 1.031 1.599 0.741 RESID 106 (A): ----- -0.204 ----- -3.267 1.404 ----- RESID 107 (Q): -0.952 0.566 ----- -4.446 0.223 0.037 RESID 108 (K): 0.623 0.031 ----- -0.732 0.347 0.239 RESID 109 (I): 0.869 -0.189 ----- 0.816 1.403 0.206 RESID 110 (Q): 0.156 -0.106 ----- -0.070 -0.027 -0.312 RESID 111 (A): -1.908 -0.066 ----- -0.346 -0.599 -0.419 RESID 112 (I): 2.861 -0.073 ----- -0.439 0.134 -0.583 RESID 113 (Y): -1.346 -0.234 ----- 0.665 0.143 -0.016 RESID 114 (K): -2.290 0.035 ----- 0.727 0.219 -0.101 RESID 115 (T): -5.960 -0.079 ----- 0.089 0.767 -0.228 RESID 116 (L): -2.272 -0.209 ----- -0.020 -0.299 -0.192 RESID 117 (P): ----- 0.003 ----- -0.037 -0.200 ----- RESID 118 (Q): 5.121 -0.421 ----- ----- 0.240 0.150 RESID 119 (S): -3.710 -0.325 ----- 0.086 -0.875 0.223 RESID 120 (V): 0.809 -0.009 ----- 0.254 0.539 -0.737 RESID 121 (K): -0.392 -0.290 ----- 1.069 0.031 -0.067 RESID 122 (D): -1.548 -0.149 ----- -0.865 -2.000 0.126 RESID 123 (E): 0.612 -0.162 ----- 0.836 0.920 -0.626 RESID 124 (L): 1.071 -0.555 ----- 0.473 -0.746 -0.168 RESID 125 (E): -2.255 -0.012 ----- -1.206 -0.665 -0.190 RESID 126 (K): 0.885 -0.014 ----- -0.026 -0.288 -0.241 RESID 127 (G): -0.739 ----- ----- 0.433 ----- -0.328 RESID 128 (I): -2.097 -0.233 ----- 1.390 2.776 -0.549 RESID 129 (G): -2.426 ----- ----- -0.272 ----- -0.377 RESID 130 (P): ----- -0.086 ----- 0.308 -1.159 ----- RESID 131 (A): -1.348 -0.551 ----- 0.265 -0.660 -0.287 RESID 132 (V): -3.712 -0.211 ----- -0.526 -0.938 -0.400 RESID 133 (P): ----- -0.369 ----- 0.390 -0.841 ----- DATA CS_STAT_INFO N RMS: 2.628 ppm Count: 118 Average Difference: 0.458 +/- 2.599 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 135 Average Difference: 0.069 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.132 ppm Count: 128 Average Difference: 0.121 +/- 1.130 ppm DATA CS_STAT_INFO CB RMS: 1.197 ppm Count: 123 Average Difference: 0.218 +/- 1.182 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 119 Average Difference: 0.137 +/- 0.544 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.560 4.560 4.412 0.148 RESID 2 (D): CA 53.200 53.200 55.206 -2.006 RESID 2 (D): CB 39.400 39.400 41.056 -1.656 RESID 2 (D): H 8.195 8.195 8.378 -0.183 RESID 3 (T): N 116.354 116.354 110.157 6.197 RESID 3 (T): HA 4.304 4.304 4.629 -0.325 RESID 3 (T): CA 59.975 59.975 59.491 0.484 RESID 3 (T): CB 69.280 69.280 70.257 -0.977 RESID 3 (T): H 7.870 7.870 7.538 0.332 RESID 4 (P): HA 4.481 4.481 4.647 -0.166 RESID 4 (P): CA 61.363 61.363 61.943 -0.580 RESID 4 (P): CB 29.998 29.998 31.136 -1.138 RESID 8 (P): HA 4.116 4.116 3.502 0.614 RESID 8 (P): CA 65.392 65.392 62.230 3.162 RESID 8 (P): CB 31.976 31.976 31.031 0.945 RESID 9 (F): N 109.414 109.414 122.494 -13.080 RESID 9 (F): HA 4.486 4.486 4.205 0.281 RESID 9 (F): CA 57.754 57.754 60.414 -2.660 RESID 9 (F): CB 37.396 37.396 38.866 -1.470 RESID 9 (F): H 6.203 6.203 8.439 -2.236 RESID 10 (L): N 117.913 117.913 113.431 4.482 RESID 10 (L): HA 4.295 4.295 4.648 -0.353 RESID 10 (L): CA 52.749 52.749 52.860 -0.111 RESID 10 (L): CB 42.361 42.361 39.413 2.948 RESID 10 (L): H 6.980 6.980 7.401 -0.421 RESID 11 (A): N 123.765 123.765 122.622 1.143 RESID 11 (A): HA 3.865 3.865 4.000 -0.135 RESID 11 (A): CA 54.417 54.417 53.447 0.970 RESID 11 (A): CB 17.938 17.938 18.690 -0.752 RESID 11 (A): H 6.998 6.998 7.642 -0.644 RESID 12 (G): N 112.408 112.408 109.909 2.499 RESID 12 (G): CA 45.234 45.234 45.101 0.133 RESID 12 (G): H 8.746 8.746 8.505 0.241 RESID 13 (A): N 123.861 123.861 123.722 0.139 RESID 13 (A): HA 4.579 4.579 4.909 -0.330 RESID 13 (A): CA 50.797 50.797 50.291 0.506 RESID 13 (A): CB 18.003 18.003 20.358 -2.355 RESID 13 (A): H 7.904 7.904 7.889 0.015 RESID 14 (P): HA 4.487 4.487 4.663 -0.176 RESID 14 (P): CA 62.432 62.432 62.171 0.261 RESID 14 (P): CB 32.436 32.436 32.602 -0.166 RESID 15 (Q): N 121.929 121.929 119.185 2.744 RESID 15 (Q): HA 3.934 3.934 3.965 -0.031 RESID 15 (Q): CA 59.199 59.199 59.926 -0.727 RESID 15 (Q): CB 28.505 28.505 28.279 0.226 RESID 15 (Q): H 8.878 8.878 8.810 0.068 RESID 16 (D): N 115.696 115.696 119.226 -3.530 RESID 16 (D): HA 4.284 4.284 4.434 -0.150 RESID 16 (D): CA 56.587 56.587 57.434 -0.847 RESID 16 (D): CB 38.294 38.294 40.373 -2.079 RESID 16 (D): H 8.952 8.952 8.708 0.244 RESID 17 (V): N 123.529 123.529 120.075 3.454 RESID 17 (V): HA 3.876 3.876 3.802 0.074 RESID 17 (V): CA 65.943 65.943 65.946 -0.003 RESID 17 (V): CB 31.636 31.636 32.306 -0.670 RESID 17 (V): H 7.339 7.339 7.773 -0.434 RESID 18 (V): N 119.813 119.813 121.139 -1.326 RESID 18 (V): HA 3.311 3.311 3.801 -0.490 RESID 18 (V): CA 67.455 67.455 67.392 0.063 RESID 18 (V): CB 31.677 31.677 31.239 0.438 RESID 18 (V): H 7.319 7.319 8.275 -0.956 RESID 19 (K): N 117.257 117.257 120.205 -2.948 RESID 19 (K): HA 4.031 4.031 4.096 -0.065 RESID 19 (K): CA 59.735 59.735 59.120 0.615 RESID 19 (K): CB 32.444 32.444 31.748 0.696 RESID 19 (K): H 8.527 8.527 8.320 0.207 RESID 20 (A): N 120.943 120.943 122.121 -1.178 RESID 20 (A): HA 3.961 3.961 3.861 0.100 RESID 20 (A): CA 55.018 55.018 54.963 0.055 RESID 20 (A): CB 18.176 18.176 17.896 0.280 RESID 20 (A): H 7.436 7.436 7.412 0.024 RESID 21 (F): N 121.447 121.447 119.513 1.934 RESID 21 (F): HA 2.814 2.814 4.015 -1.201 RESID 21 (F): CA 60.563 60.563 60.709 -0.146 RESID 21 (F): CB 37.747 37.747 38.707 -0.960 RESID 21 (F): H 7.709 7.709 8.436 -0.727 RESID 22 (F): N 115.993 115.993 119.265 -3.272 RESID 22 (F): HA 3.760 3.760 3.242 0.518 RESID 22 (F): CA 62.463 62.463 61.493 0.970 RESID 22 (F): CB 38.280 38.280 38.484 -0.204 RESID 22 (F): H 7.500 7.500 8.362 -0.862 RESID 23 (E): N 120.666 120.666 120.021 0.645 RESID 23 (E): HA 3.940 3.940 3.941 -0.001 RESID 23 (E): CA 58.700 58.700 59.640 -0.940 RESID 23 (E): CB 28.070 28.070 29.706 -1.637 RESID 23 (E): H 8.306 8.306 8.139 0.167 RESID 24 (L): N 124.143 124.143 121.734 2.409 RESID 24 (L): HA 3.725 3.725 3.944 -0.219 RESID 24 (L): CA 58.092 58.092 57.995 0.097 RESID 24 (L): CB 40.996 40.996 41.808 -0.812 RESID 24 (L): H 7.479 7.479 8.052 -0.573 RESID 25 (L): N 116.878 116.878 119.513 -2.635 RESID 25 (L): HA 3.522 3.522 3.921 -0.399 RESID 25 (L): CA 57.826 57.826 57.804 0.022 RESID 25 (L): CB 41.024 41.024 40.880 0.144 RESID 25 (L): H 7.347 7.347 8.325 -0.978 RESID 26 (K): N 118.460 118.460 116.927 1.533 RESID 26 (K): HA 3.961 3.961 4.226 -0.265 RESID 26 (K): CA 58.700 58.700 58.714 -0.014 RESID 26 (K): CB 32.151 32.151 32.024 0.127 RESID 26 (K): H 7.528 7.528 8.027 -0.499 RESID 27 (K): N 121.136 121.136 119.297 1.839 RESID 27 (K): HA 3.964 3.964 4.188 -0.224 RESID 27 (K): CA 58.842 58.842 58.640 0.202 RESID 27 (K): CB 31.953 31.953 32.790 -0.837 RESID 27 (K): H 8.122 8.122 7.496 0.626 RESID 28 (D): N 116.768 116.768 117.847 -1.079 RESID 28 (D): HA 4.622 4.622 4.776 -0.154 RESID 28 (D): CA 52.540 52.540 54.689 -2.149 RESID 28 (D): CB 37.756 37.756 40.629 -2.873 RESID 28 (D): H 7.786 7.786 7.793 -0.007 RESID 29 (E): N 119.405 119.405 118.552 0.853 RESID 29 (E): HA 4.052 4.052 4.140 -0.088 RESID 29 (E): CA 59.400 59.400 58.386 1.014 RESID 29 (E): CB 28.547 28.547 29.701 -1.154 RESID 29 (E): H 7.231 7.231 7.840 -0.609 RESID 30 (T): N 105.811 105.811 108.461 -2.650 RESID 30 (T): HA 4.421 4.421 4.422 -0.001 RESID 30 (T): CA 61.089 61.089 62.182 -1.093 RESID 30 (T): CB 68.781 68.781 68.994 -0.213 RESID 30 (T): H 7.894 7.894 7.994 -0.100 RESID 31 (K): N 122.194 122.194 122.910 -0.716 RESID 31 (K): HA 4.485 4.485 4.501 -0.016 RESID 31 (K): CA 56.190 56.190 55.634 0.556 RESID 31 (K): CB 34.060 34.060 33.432 0.628 RESID 31 (K): H 7.650 7.650 7.522 0.128 RESID 32 (T): N 109.072 109.072 114.048 -4.976 RESID 32 (T): HA 4.233 4.233 4.468 -0.235 RESID 32 (T): CA 60.798 60.798 60.395 0.403 RESID 32 (T): CB 70.446 70.446 70.659 -0.213 RESID 32 (T): H 7.787 7.787 7.873 -0.086 RESID 33 (D): N 120.385 120.385 121.480 -1.095 RESID 33 (D): HA 4.594 4.594 4.515 0.079 RESID 33 (D): CA 58.770 58.770 59.751 -0.981 RESID 33 (D): CB 37.192 37.192 39.253 -2.061 RESID 33 (D): H 9.280 9.280 8.789 0.491 RESID 34 (P): HA 4.268 4.268 4.460 -0.192 RESID 34 (P): CA 65.956 65.956 65.720 0.236 RESID 34 (P): CB 31.185 31.185 31.356 -0.171 RESID 35 (E): N 116.576 116.576 119.101 -2.525 RESID 35 (E): HA 3.936 3.936 4.072 -0.136 RESID 35 (E): CA 58.500 58.500 60.012 -1.512 RESID 35 (E): CB 29.201 29.201 29.367 -0.166 RESID 35 (E): H 7.019 7.019 8.528 -1.509 RESID 36 (I): N 122.127 122.127 119.579 2.548 RESID 36 (I): HA 3.606 3.606 3.625 -0.019 RESID 36 (I): CA 65.649 65.649 65.313 0.336 RESID 36 (I): CB 38.181 38.181 38.074 0.107 RESID 36 (I): H 8.369 8.369 8.313 0.056 RESID 37 (E): N 117.968 117.968 119.642 -1.674 RESID 37 (E): HA 3.924 3.924 2.160 1.764 RESID 37 (E): CA 59.520 59.520 58.828 0.693 RESID 37 (E): CB 28.326 28.326 27.756 0.570 RESID 37 (E): H 8.353 8.353 7.931 0.422 RESID 38 (K): N 118.828 118.828 119.968 -1.140 RESID 38 (K): HA 4.094 4.094 3.920 0.174 RESID 38 (K): CA 59.700 59.700 59.706 -0.006 RESID 38 (K): CB 32.180 32.180 32.227 -0.047 RESID 38 (K): H 7.520 7.520 7.646 -0.126 RESID 39 (D): N 120.922 120.922 120.302 0.620 RESID 39 (D): HA 4.447 4.447 4.359 0.088 RESID 39 (D): CA 56.500 56.500 57.604 -1.104 RESID 39 (D): CB 38.908 38.908 40.793 -1.885 RESID 39 (D): H 7.848 7.848 7.483 0.365 RESID 40 (L): N 123.185 123.185 120.550 2.635 RESID 40 (L): HA 4.148 4.148 4.321 -0.173 RESID 40 (L): CA 58.298 58.298 58.325 -0.027 RESID 40 (L): CB 42.370 42.370 41.338 1.032 RESID 40 (L): H 8.976 8.976 8.304 0.672 RESID 41 (D): N 119.246 119.246 119.020 0.226 RESID 41 (D): HA 4.227 4.227 4.053 0.174 RESID 41 (D): CA 56.998 56.998 57.171 -0.173 RESID 41 (D): CB 39.586 39.586 40.175 -0.589 RESID 41 (D): H 8.611 8.611 8.332 0.279 RESID 42 (A): N 119.387 119.387 122.476 -3.089 RESID 42 (A): HA 4.066 4.066 3.865 0.201 RESID 42 (A): CA 54.622 54.622 54.578 0.044 RESID 42 (A): CB 18.006 18.006 18.193 -0.187 RESID 42 (A): H 7.614 7.614 7.820 -0.206 RESID 43 (W): N 120.382 120.382 116.960 3.422 RESID 43 (W): HA 4.227 4.227 4.541 -0.314 RESID 43 (W): CA 61.613 61.613 57.804 3.808 RESID 43 (W): CB 28.230 28.230 29.095 -0.865 RESID 43 (W): H 8.121 8.121 7.521 0.600 RESID 44 (V): N 120.028 120.028 122.823 -2.795 RESID 44 (V): HA 2.863 2.863 2.834 0.029 RESID 44 (V): CA 65.694 65.694 65.555 0.139 RESID 44 (V): CB 30.825 30.825 30.478 0.347 RESID 44 (V): H 9.040 9.040 7.281 1.759 RESID 45 (D): N 118.438 118.438 118.724 -0.286 RESID 45 (D): HA 4.319 4.319 4.344 -0.025 RESID 45 (D): CA 56.000 56.000 56.430 -0.430 RESID 45 (D): CB 38.500 38.500 40.797 -2.297 RESID 45 (D): H 7.485 7.485 8.059 -0.574 RESID 46 (T): N 110.299 110.299 112.867 -2.568 RESID 46 (T): HA 4.180 4.180 4.350 -0.170 RESID 46 (T): CA 63.252 63.252 62.913 0.339 RESID 46 (T): CB 70.112 70.112 69.227 0.885 RESID 46 (T): H 7.580 7.580 7.659 -0.079 RESID 47 (L): N 120.158 120.158 122.119 -1.961 RESID 47 (L): HA 3.838 3.838 4.214 -0.376 RESID 47 (L): CA 55.604 55.604 56.281 -0.677 RESID 47 (L): CB 43.115 43.115 42.439 0.676 RESID 47 (L): H 7.022 7.022 7.708 -0.686 RESID 48 (G): N 104.927 104.927 105.647 -0.720 RESID 48 (G): CA 44.500 44.500 45.111 -0.611 RESID 48 (G): H 7.667 7.667 7.896 -0.229 RESID 49 (G): N 108.141 108.141 107.402 0.739 RESID 49 (G): CA 46.819 46.819 44.431 2.389 RESID 49 (G): H 8.533 8.533 8.137 0.396 RESID 50 (D): N 122.133 122.133 118.801 3.332 RESID 50 (D): HA 4.821 4.821 4.199 0.622 RESID 50 (D): CA 52.962 52.962 55.610 -2.648 RESID 50 (D): CB 39.400 39.400 39.855 -0.455 RESID 50 (D): H 8.335 8.335 8.420 -0.085 RESID 51 (Y): N 116.727 116.727 117.938 -1.211 RESID 51 (Y): HA 4.026 4.026 4.074 -0.048 RESID 51 (Y): CA 62.982 62.982 60.662 2.320 RESID 51 (Y): CB 38.425 38.425 37.371 1.054 RESID 51 (Y): H 7.307 7.307 8.056 -0.749 RESID 52 (K): N 119.945 119.945 120.424 -0.479 RESID 52 (K): HA 3.881 3.881 4.070 -0.189 RESID 52 (K): CA 60.138 60.138 59.387 0.751 RESID 52 (K): CB 32.016 32.016 30.613 1.403 RESID 52 (K): H 8.370 8.370 8.303 0.067 RESID 53 (A): N 121.977 121.977 121.969 0.008 RESID 53 (A): HA 4.098 4.098 4.101 -0.003 RESID 53 (A): CA 55.203 55.203 54.867 0.336 RESID 53 (A): CB 17.795 17.795 18.170 -0.375 RESID 53 (A): H 7.913 7.913 7.719 0.194 RESID 54 (K): N 117.600 117.600 119.675 -2.075 RESID 54 (K): HA 4.075 4.075 3.832 0.243 RESID 54 (K): CA 59.428 59.428 59.842 -0.414 RESID 54 (K): CB 33.451 33.451 32.323 1.128 RESID 54 (K): H 7.963 7.963 7.946 0.017 RESID 55 (F): N 123.083 123.083 120.981 2.102 RESID 55 (F): HA 3.917 3.917 4.705 -0.788 RESID 55 (F): CA 60.008 60.008 59.486 0.521 RESID 55 (F): CB 39.665 39.665 38.880 0.785 RESID 55 (F): H 8.967 8.967 8.710 0.257 RESID 56 (E): N 118.603 118.603 118.380 0.223 RESID 56 (E): HA 3.705 3.705 3.557 0.148 RESID 56 (E): CA 58.898 58.898 59.207 -0.309 RESID 56 (E): CB 27.915 27.915 28.630 -0.715 RESID 56 (E): H 8.514 8.514 8.319 0.195 RESID 57 (T): N 117.055 117.055 115.940 1.115 RESID 57 (T): HA 3.803 3.803 4.023 -0.220 RESID 57 (T): CA 66.912 66.912 66.148 0.764 RESID 57 (T): CB 68.800 68.800 68.636 0.164 RESID 57 (T): H 7.997 7.997 7.771 0.226 RESID 58 (F): N 123.608 123.608 121.568 2.040 RESID 58 (F): HA 4.310 4.310 4.229 0.081 RESID 58 (F): CA 60.800 60.800 60.700 0.100 RESID 58 (F): CB 38.994 38.994 38.382 0.612 RESID 58 (F): H 7.898 7.898 8.475 -0.577 RESID 59 (K): N 119.410 119.410 120.133 -0.723 RESID 59 (K): HA 3.411 3.411 3.865 -0.454 RESID 59 (K): CA 59.959 59.959 59.996 -0.037 RESID 59 (K): CB 31.609 31.609 32.169 -0.560 RESID 59 (K): H 8.337 8.337 8.370 -0.033 RESID 60 (K): N 119.497 119.497 118.401 1.096 RESID 60 (K): HA 3.837 3.837 3.954 -0.117 RESID 60 (K): CA 59.698 59.698 59.278 0.420 RESID 60 (K): CB 32.297 32.297 32.001 0.296 RESID 60 (K): H 7.612 7.612 7.555 0.057 RESID 61 (E): N 120.540 120.540 120.146 0.394 RESID 61 (E): HA 3.998 3.998 4.006 -0.008 RESID 61 (E): CA 58.700 58.700 59.558 -0.858 RESID 61 (E): CB 28.053 28.053 29.564 -1.511 RESID 61 (E): H 8.071 8.071 8.029 0.042 RESID 62 (M): N 121.290 121.290 119.920 1.370 RESID 62 (M): HA 4.097 4.097 4.103 -0.006 RESID 62 (M): CA 57.200 57.200 58.069 -0.869 RESID 62 (M): CB 31.803 31.803 32.202 -0.399 RESID 62 (M): H 8.133 8.133 8.422 -0.289 RESID 63 (K): N 120.378 120.378 118.652 1.726 RESID 63 (K): HA 3.945 3.945 4.049 -0.104 RESID 63 (K): CA 59.000 59.000 59.442 -0.442 RESID 63 (K): CB 32.010 32.010 31.902 0.108 RESID 63 (K): H 7.842 7.842 8.221 -0.379 RESID 64 (A): N 122.025 122.025 122.416 -0.391 RESID 64 (A): HA 4.140 4.140 4.111 0.029 RESID 64 (A): CA 54.860 54.860 55.261 -0.401 RESID 64 (A): CB 17.803 17.803 18.218 -0.415 RESID 64 (A): H 7.664 7.664 8.265 -0.601 RESID 65 (K): N 119.948 119.948 119.418 0.530 RESID 65 (K): HA 3.999 3.999 3.965 0.034 RESID 65 (K): CA 58.722 58.722 60.143 -1.421 RESID 65 (K): CB 31.998 31.998 32.501 -0.503 RESID 65 (K): H 7.982 7.982 8.146 -0.164 RESID 66 (E): N 118.632 118.632 119.235 -0.603 RESID 66 (E): HA 4.034 4.034 4.006 0.028 RESID 66 (E): CA 58.922 58.922 59.667 -0.745 RESID 66 (E): CB 27.846 27.846 29.646 -1.800 RESID 66 (E): H 8.261 8.261 8.137 0.124 RESID 67 (A): HA 4.181 4.181 3.967 0.214 RESID 67 (A): CA 54.887 54.887 55.371 -0.484 RESID 67 (A): CB 17.858 17.858 18.231 -0.373 RESID 68 (E): N 119.398 119.398 119.388 0.010 RESID 68 (E): HA 3.911 3.911 3.994 -0.083 RESID 68 (E): CA 58.632 58.632 59.459 -0.827 RESID 68 (E): CB 28.262 28.262 29.811 -1.548 RESID 68 (E): H 7.829 7.829 8.159 -0.330 RESID 69 (L): N 119.871 119.871 120.812 -0.941 RESID 69 (L): HA 4.038 4.038 3.981 0.057 RESID 69 (L): CA 58.087 58.087 58.331 -0.244 RESID 69 (L): CB 41.580 41.580 41.903 -0.322 RESID 69 (L): H 8.428 8.428 8.071 0.357 RESID 70 (A): N 122.464 122.464 121.008 1.456 RESID 70 (A): HA 4.160 4.160 3.960 0.200 RESID 70 (A): CA 54.831 54.831 55.215 -0.384 RESID 70 (A): CB 18.000 18.000 18.148 -0.148 RESID 70 (A): H 8.091 8.091 8.324 -0.233 RESID 71 (K): N 119.708 119.708 119.859 -0.151 RESID 71 (K): HA 4.087 4.087 4.082 0.005 RESID 71 (K): CA 58.836 58.836 58.964 -0.128 RESID 71 (K): CB 31.610 31.610 32.318 -0.708 RESID 71 (K): H 7.674 7.674 8.309 -0.635 RESID 72 (A): N 122.287 122.287 121.406 0.881 RESID 72 (A): HA 4.131 4.131 4.029 0.102 RESID 72 (A): CA 54.745 54.745 55.276 -0.531 RESID 72 (A): CB 17.735 17.735 18.160 -0.424 RESID 72 (A): H 7.902 7.902 8.031 -0.129 RESID 73 (H): N 118.207 118.207 118.391 -0.184 RESID 73 (H): HA 4.393 4.393 4.161 0.232 RESID 73 (H): CA 58.011 58.011 60.699 -2.688 RESID 73 (H): CB 28.480 28.480 29.961 -1.481 RESID 73 (H): H 8.458 8.458 8.451 0.007 RESID 74 (E): N 119.264 119.264 119.489 -0.225 RESID 74 (E): HA 3.906 3.906 3.862 0.044 RESID 74 (E): CA 58.828 58.828 59.755 -0.927 RESID 74 (E): CB 27.939 27.939 29.576 -1.637 RESID 74 (E): H 8.226 8.226 8.595 -0.369 RESID 75 (E): N 122.303 122.303 119.036 3.267 RESID 75 (E): HA 4.083 4.083 4.050 0.033 RESID 75 (E): CA 58.251 58.251 59.192 -0.941 RESID 75 (E): CB 28.219 28.219 29.582 -1.363 RESID 75 (E): H 7.919 7.919 8.072 -0.153 RESID 76 (A): N 121.624 121.624 121.243 0.381 RESID 76 (A): HA 3.997 3.997 4.146 -0.149 RESID 76 (A): CA 54.697 54.697 54.708 -0.011 RESID 76 (A): CB 17.587 17.587 18.578 -0.991 RESID 76 (A): H 7.671 7.671 7.804 -0.133 RESID 77 (V): N 119.173 119.173 118.847 0.326 RESID 77 (V): HA 3.804 3.804 3.755 0.049 RESID 77 (V): CA 64.432 64.432 64.729 -0.297 RESID 77 (V): CB 32.372 32.372 30.899 1.473 RESID 77 (V): H 8.045 8.045 8.318 -0.273 RESID 78 (A): N 126.902 126.902 122.680 4.222 RESID 78 (A): HA 4.044 4.044 4.061 -0.017 RESID 78 (A): CA 54.153 54.153 54.905 -0.752 RESID 78 (A): CB 18.323 18.323 18.521 -0.198 RESID 78 (A): H 8.138 8.138 7.968 0.170 RESID 79 (K): N 114.908 114.908 116.824 -1.916 RESID 79 (K): HA 4.313 4.313 4.225 0.088 RESID 79 (K): CA 55.600 55.600 57.107 -1.507 RESID 79 (K): CB 32.718 32.718 32.275 0.443 RESID 79 (K): H 7.198 7.198 7.656 -0.458 RESID 80 (M): N 120.096 120.096 120.305 -0.209 RESID 80 (M): HA 4.418 4.418 4.618 -0.200 RESID 80 (M): CA 56.500 56.500 54.882 1.618 RESID 80 (M): CB 33.887 33.887 34.078 -0.191 RESID 80 (M): H 7.541 7.541 7.913 -0.372 RESID 81 (T): N 113.534 113.534 113.031 0.503 RESID 81 (T): HA 4.346 4.346 4.372 -0.026 RESID 81 (T): CA 61.327 61.327 60.875 0.452 RESID 81 (T): CB 68.579 68.579 68.093 0.486 RESID 81 (T): H 9.290 9.290 8.166 1.124 RESID 82 (P): HA 4.052 4.052 4.245 -0.193 RESID 82 (P): CA 65.940 65.940 65.578 0.362 RESID 82 (P): CB 31.828 31.828 31.844 -0.016 RESID 83 (E): N 116.084 116.084 118.705 -2.621 RESID 83 (E): HA 3.967 3.967 4.000 -0.033 RESID 83 (E): CA 59.600 59.600 59.317 0.283 RESID 83 (E): CB 28.316 28.316 28.478 -0.162 RESID 83 (E): H 8.662 8.662 8.904 -0.242 RESID 84 (A): N 124.175 124.175 124.277 -0.102 RESID 84 (A): HA 4.057 4.057 3.998 0.059 RESID 84 (A): CA 55.000 55.000 55.122 -0.122 RESID 84 (A): CB 18.595 18.595 18.172 0.423 RESID 84 (A): H 7.695 7.695 8.083 -0.388 RESID 85 (K): N 118.796 118.796 118.993 -0.197 RESID 85 (K): HA 3.760 3.760 3.952 -0.192 RESID 85 (K): CA 60.277 60.277 59.643 0.634 RESID 85 (K): CB 32.764 32.764 32.193 0.571 RESID 85 (K): H 8.529 8.529 7.594 0.935 RESID 86 (K): N 119.995 119.995 118.493 1.502 RESID 86 (K): HA 4.003 4.003 4.048 -0.045 RESID 86 (K): CA 59.200 59.200 59.183 0.017 RESID 86 (K): CB 32.356 32.356 32.030 0.326 RESID 86 (K): H 7.835 7.835 7.501 0.334 RESID 87 (A): N 121.918 121.918 122.397 -0.479 RESID 87 (A): HA 4.089 4.089 4.018 0.071 RESID 87 (A): CA 54.663 54.663 55.342 -0.679 RESID 87 (A): CB 18.759 18.759 18.399 0.360 RESID 87 (A): H 7.564 7.564 8.252 -0.688 RESID 88 (D): N 116.921 116.921 119.314 -2.393 RESID 88 (D): HA 4.187 4.187 4.363 -0.176 RESID 88 (D): CA 57.581 57.581 58.400 -0.819 RESID 88 (D): CB 41.453 41.453 40.734 0.719 RESID 88 (D): H 8.819 8.819 8.324 0.495 RESID 89 (A): N 122.006 122.006 123.425 -1.419 RESID 89 (A): HA 4.066 4.066 4.255 -0.189 RESID 89 (A): CA 55.187 55.187 54.969 0.218 RESID 89 (A): CB 17.760 17.760 18.422 -0.662 RESID 89 (A): H 7.993 7.993 8.383 -0.390 RESID 90 (E): N 118.271 118.271 119.123 -0.852 RESID 90 (E): HA 4.009 4.009 4.006 0.003 RESID 90 (E): CA 58.693 58.693 59.743 -1.050 RESID 90 (E): CB 28.499 28.499 29.412 -0.913 RESID 90 (E): H 7.748 7.748 8.297 -0.549 RESID 91 (L): N 120.597 120.597 119.943 0.654 RESID 91 (L): HA 3.963 3.963 4.053 -0.090 RESID 91 (L): CA 58.115 58.115 57.834 0.281 RESID 91 (L): CB 41.618 41.618 42.156 -0.538 RESID 91 (L): H 8.433 8.433 8.160 0.273 RESID 92 (S): N 115.986 115.986 114.613 1.373 RESID 92 (S): HA 4.029 4.029 4.178 -0.149 RESID 92 (S): CA 61.657 61.657 61.545 0.112 RESID 92 (S): CB 62.726 62.726 63.105 -0.379 RESID 92 (S): H 8.553 8.553 8.332 0.221 RESID 93 (K): N 120.638 120.638 120.027 0.611 RESID 93 (K): HA 3.854 3.854 4.139 -0.285 RESID 93 (K): CA 59.000 59.000 58.617 0.383 RESID 93 (K): CB 32.243 32.243 32.006 0.237 RESID 93 (K): H 7.466 7.466 8.218 -0.752 RESID 94 (I): N 118.236 118.236 120.960 -2.724 RESID 94 (I): HA 3.733 3.733 3.880 -0.147 RESID 94 (I): CA 63.836 63.836 63.100 0.736 RESID 94 (I): CB 38.142 38.142 37.938 0.204 RESID 94 (I): H 7.157 7.157 8.179 -1.022 RESID 95 (A): N 119.817 119.817 120.968 -1.151 RESID 95 (A): HA 3.812 3.812 4.098 -0.286 RESID 95 (A): CA 55.322 55.322 54.450 0.872 RESID 95 (A): CB 18.397 18.397 18.748 -0.351 RESID 95 (A): H 7.829 7.829 7.879 -0.050 RESID 96 (E): N 113.237 113.237 113.805 -0.568 RESID 96 (E): HA 4.269 4.269 4.419 -0.150 RESID 96 (E): CA 54.700 54.700 54.587 0.112 RESID 96 (E): CB 28.568 28.568 29.824 -1.256 RESID 96 (E): H 7.550 7.550 7.631 -0.081 RESID 97 (D): N 120.540 120.540 121.926 -1.386 RESID 97 (D): HA 4.432 4.432 4.415 0.017 RESID 97 (D): CA 54.130 54.130 54.966 -0.836 RESID 97 (D): CB 39.731 39.731 41.953 -2.222 RESID 97 (D): H 7.272 7.272 7.753 -0.481 RESID 98 (D): N 125.783 125.783 122.157 3.626 RESID 98 (D): HA 4.657 4.657 4.575 0.082 RESID 98 (D): CA 54.640 54.640 55.621 -0.981 RESID 98 (D): CB 39.220 39.220 40.909 -1.689 RESID 98 (D): H 8.542 8.542 8.800 -0.258 RESID 99 (S): N 115.044 115.044 114.482 0.562 RESID 99 (S): HA 4.401 4.401 4.616 -0.215 RESID 99 (S): CA 59.404 59.404 57.743 1.661 RESID 99 (S): CB 64.033 64.033 64.244 -0.211 RESID 99 (S): H 8.799 8.799 8.234 0.565 RESID 100 (L): N 121.409 121.409 125.408 -3.999 RESID 100 (L): HA 4.652 4.652 4.376 0.276 RESID 100 (L): CA 52.837 52.837 54.316 -1.479 RESID 100 (L): CB 45.132 45.132 39.873 5.259 RESID 100 (L): H 7.105 7.105 7.929 -0.824 RESID 101 (N): N 121.800 121.800 123.751 -1.951 RESID 101 (N): HA 4.701 4.701 4.700 0.001 RESID 101 (N): CA 51.205 51.205 52.869 -1.664 RESID 101 (N): CB 38.435 38.435 39.728 -1.293 RESID 101 (N): H 8.632 8.632 7.857 0.775 RESID 102 (G): N 105.125 105.125 109.739 -4.614 RESID 102 (G): CA 48.004 48.004 45.278 2.727 RESID 102 (G): H 8.687 8.687 8.735 -0.048 RESID 103 (I): N 123.494 123.494 121.179 2.315 RESID 103 (I): HA 3.824 3.824 3.714 0.110 RESID 103 (I): CA 64.189 64.189 61.881 2.308 RESID 103 (I): CB 38.158 38.158 37.730 0.428 RESID 103 (I): H 7.677 7.677 8.582 -0.905 RESID 104 (Q): N 120.535 120.535 118.285 2.250 RESID 104 (Q): HA 4.018 4.018 3.905 0.113 RESID 104 (Q): CA 58.376 58.376 58.681 -0.305 RESID 104 (Q): CB 28.031 28.031 27.764 0.267 RESID 104 (Q): H 8.428 8.428 8.793 -0.365 RESID 105 (K): N 118.211 118.211 120.583 -2.372 RESID 105 (K): HA 3.615 3.615 3.965 -0.350 RESID 105 (K): CA 60.525 60.525 59.390 1.135 RESID 105 (K): CB 33.527 33.527 32.041 1.486 RESID 105 (K): H 8.563 8.563 7.767 0.796 RESID 106 (A): HA 3.940 3.940 4.105 -0.165 RESID 106 (A): CA 51.537 51.537 54.879 -3.341 RESID 106 (A): CB 19.300 19.300 17.741 1.559 RESID 107 (Q): N 117.717 117.717 119.531 -1.814 RESID 107 (Q): HA 4.556 4.556 4.135 0.421 RESID 107 (Q): CA 55.000 55.000 58.943 -3.943 RESID 107 (Q): CB 28.769 28.769 28.442 0.327 RESID 107 (Q): H 8.666 8.666 8.262 0.404 RESID 108 (K): N 120.998 120.998 120.067 0.931 RESID 108 (K): HA 3.994 3.994 4.039 -0.045 RESID 108 (K): CA 59.519 59.519 59.544 -0.025 RESID 108 (K): CB 32.635 32.635 32.373 0.262 RESID 108 (K): H 8.065 8.065 7.792 0.273 RESID 109 (I): N 120.913 120.913 119.809 1.104 RESID 109 (I): HA 3.493 3.493 3.688 -0.195 RESID 109 (I): CA 65.669 65.669 64.776 0.893 RESID 109 (I): CB 38.153 38.153 36.818 1.335 RESID 109 (I): H 8.560 8.560 8.411 0.149 RESID 110 (Q): N 118.820 118.820 118.495 0.325 RESID 110 (Q): HA 3.993 3.993 4.114 -0.121 RESID 110 (Q): CA 58.900 58.900 59.015 -0.115 RESID 110 (Q): CB 28.128 28.128 28.285 -0.157 RESID 110 (Q): H 8.130 8.130 8.427 -0.297 RESID 111 (A): N 120.358 120.358 121.852 -1.494 RESID 111 (A): HA 4.031 4.031 4.176 -0.145 RESID 111 (A): CA 54.800 54.800 54.936 -0.136 RESID 111 (A): CB 17.970 17.970 18.483 -0.513 RESID 111 (A): H 7.655 7.655 8.069 -0.414 RESID 112 (I): N 117.936 117.936 113.146 4.790 RESID 112 (I): HA 3.730 3.730 4.205 -0.475 RESID 112 (I): CA 63.853 63.853 63.268 0.585 RESID 112 (I): CB 38.161 38.161 38.553 -0.392 RESID 112 (I): H 7.486 7.486 7.961 -0.475 RESID 113 (Y): N 121.429 121.429 123.653 -2.224 RESID 113 (Y): HA 3.887 3.887 4.123 -0.236 RESID 113 (Y): CA 62.354 62.354 61.837 0.517 RESID 113 (Y): CB 38.513 38.513 38.591 -0.078 RESID 113 (Y): H 8.601 8.601 8.675 -0.074 RESID 114 (K): N 115.456 115.456 117.698 -2.242 RESID 114 (K): HA 4.048 4.048 3.977 0.071 RESID 114 (K): CA 58.800 58.800 58.620 0.180 RESID 114 (K): CB 32.601 32.601 31.406 1.195 RESID 114 (K): H 7.882 7.882 8.170 -0.288 RESID 115 (T): N 106.935 106.935 115.716 -8.781 RESID 115 (T): HA 4.338 4.338 4.105 0.233 RESID 115 (T): CA 61.624 61.624 64.091 -2.467 RESID 115 (T): CB 70.127 70.127 68.813 1.314 RESID 115 (T): H 7.450 7.450 7.405 0.045 RESID 116 (L): N 123.049 123.049 122.952 0.097 RESID 116 (L): HA 4.498 4.498 4.144 0.354 RESID 116 (L): CA 52.733 52.733 53.952 -1.219 RESID 116 (L): CB 41.762 41.762 41.381 0.381 RESID 116 (L): H 7.238 7.238 7.127 0.111 RESID 117 (P): HA 4.482 4.482 4.427 0.055 RESID 117 (P): CA 62.190 62.190 62.300 -0.110 RESID 117 (P): CB 32.454 32.454 32.623 -0.169 RESID 118 (Q): N 124.699 124.699 120.493 4.206 RESID 118 (Q): HA 3.599 3.599 3.919 -0.320 RESID 118 (Q): CB 28.200 28.200 28.213 -0.013 RESID 118 (Q): H 8.997 8.997 8.810 0.186 RESID 119 (S): N 112.132 112.132 115.611 -3.479 RESID 119 (S): HA 3.870 3.870 4.193 -0.323 RESID 119 (S): CA 61.300 61.300 61.110 0.190 RESID 119 (S): CB 61.791 61.791 62.477 -0.686 RESID 119 (S): H 8.756 8.756 8.403 0.353 RESID 120 (V): N 123.339 123.339 123.394 -0.055 RESID 120 (V): HA 3.823 3.823 4.023 -0.200 RESID 120 (V): CA 65.403 65.403 64.564 0.839 RESID 120 (V): CB 31.735 31.735 31.145 0.590 RESID 120 (V): H 6.866 6.866 7.654 -0.788 RESID 121 (K): N 120.053 120.053 120.688 -0.635 RESID 121 (K): HA 3.655 3.655 3.966 -0.311 RESID 121 (K): CA 61.064 61.064 60.335 0.729 RESID 121 (K): CB 31.951 31.951 32.006 -0.055 RESID 121 (K): H 7.805 7.805 7.864 -0.059 RESID 122 (D): N 117.269 117.269 119.063 -1.794 RESID 122 (D): HA 4.295 4.295 4.427 -0.132 RESID 122 (D): CA 56.694 56.694 57.476 -0.782 RESID 122 (D): CB 39.047 39.047 41.220 -2.173 RESID 122 (D): H 8.520 8.520 8.188 0.332 RESID 123 (E): N 119.790 119.790 119.163 0.627 RESID 123 (E): HA 3.988 3.988 4.123 -0.135 RESID 123 (E): CA 59.663 59.663 58.916 0.747 RESID 123 (E): CB 30.790 30.790 29.623 1.167 RESID 123 (E): H 7.499 7.499 8.141 -0.642 RESID 124 (L): N 118.211 118.211 116.873 1.338 RESID 124 (L): HA 3.993 3.993 4.563 -0.570 RESID 124 (L): CA 57.210 57.210 56.527 0.683 RESID 124 (L): CB 41.597 41.597 42.448 -0.851 RESID 124 (L): H 8.020 8.020 8.044 -0.024 RESID 125 (E): N 117.899 117.899 120.800 -2.901 RESID 125 (E): HA 4.018 4.018 4.093 -0.075 RESID 125 (E): CA 57.727 57.727 59.167 -1.440 RESID 125 (E): CB 28.412 28.412 29.450 -1.038 RESID 125 (E): H 8.060 8.060 8.407 -0.347 RESID 126 (K): N 118.123 118.123 116.439 1.684 RESID 126 (K): HA 4.101 4.101 4.394 -0.293 RESID 126 (K): CA 57.453 57.453 55.972 1.481 RESID 126 (K): CB 32.551 32.551 32.598 -0.047 RESID 126 (K): H 7.657 7.657 7.718 -0.061 RESID 127 (G): N 106.728 106.728 108.393 -1.665 RESID 127 (G): CA 45.447 45.447 44.730 0.717 RESID 127 (G): H 7.880 7.880 7.914 -0.034 RESID 128 (I): N 117.946 117.946 117.313 0.633 RESID 128 (I): HA 4.106 4.106 3.745 0.361 RESID 128 (I): CA 61.075 61.075 60.616 0.459 RESID 128 (I): CB 38.968 38.968 35.798 3.170 RESID 128 (I): H 7.816 7.816 8.067 -0.251 RESID 129 (G): N 111.473 111.473 109.095 2.378 RESID 129 (G): CA 44.442 44.442 44.431 0.011 RESID 129 (G): H 7.950 7.950 8.551 -0.601 RESID 130 (P): HA 4.283 4.283 4.388 -0.105 RESID 130 (P): CA 62.850 62.850 63.135 -0.285 RESID 130 (P): CB 31.610 31.610 31.518 0.092 RESID 131 (A): N 123.923 123.923 128.091 -4.168 RESID 131 (A): HA 4.163 4.163 4.394 -0.231 RESID 131 (A): CA 52.313 52.313 51.888 0.425 RESID 131 (A): CB 19.000 19.000 19.989 -0.989 RESID 131 (A): H 8.198 8.198 8.429 -0.231 RESID 132 (V): N 119.517 119.517 125.091 -5.574 RESID 132 (V): HA 4.269 4.269 4.392 -0.123 RESID 132 (V): CA 59.423 59.423 60.947 -1.524 RESID 132 (V): CB 32.560 32.560 32.238 0.322 RESID 132 (V): H 7.825 7.825 8.288 -0.463 RESID 133 (P): HA 4.275 4.275 4.601 -0.326 RESID 133 (P): CA 63.262 63.262 62.460 0.802 RESID 133 (P): CB 31.829 31.829 32.194 -0.365 N HA C CA CB H RESID 3 (T): 6.197 -0.325 ----- 0.484 -0.977 0.332 RESID 4 (P): ----- -0.166 ----- -0.580 -1.138 ----- RESID 8 (P): ----- 0.614 ----- 3.162 0.945 ----- RESID 9 (F): -13.080 0.281 ----- -2.660 -1.470 -2.236 RESID 10 (L): 4.482 -0.353 ----- -0.111 2.948 -0.421 RESID 11 (A): 1.143 -0.135 ----- 0.970 -0.752 -0.644 RESID 12 (G): 2.499 ----- ----- 0.133 ----- 0.241 RESID 13 (A): 0.139 -0.330 ----- 0.506 -2.355 0.015 RESID 14 (P): ----- -0.176 ----- 0.261 -0.166 ----- RESID 15 (Q): 2.744 -0.031 ----- -0.727 0.226 0.068 RESID 16 (D): -3.530 -0.150 ----- -0.847 -2.079 0.244 RESID 17 (V): 3.454 0.074 ----- -0.003 -0.670 -0.434 RESID 18 (V): -1.326 -0.490 ----- 0.063 0.438 -0.956 RESID 19 (K): -2.948 -0.065 ----- 0.615 0.696 0.207 RESID 20 (A): -1.178 0.100 ----- 0.055 0.280 0.024 RESID 21 (F): 1.934 -1.201 ----- -0.146 -0.960 -0.727 RESID 22 (F): -3.272 0.518 ----- 0.970 -0.204 -0.862 RESID 23 (E): 0.645 -0.001 ----- -0.940 -1.637 0.167 RESID 24 (L): 2.409 -0.219 ----- 0.097 -0.812 -0.573 RESID 25 (L): -2.635 -0.399 ----- 0.022 0.144 -0.978 RESID 26 (K): 1.533 -0.265 ----- -0.014 0.127 -0.499 RESID 27 (K): 1.839 -0.224 ----- 0.202 -0.837 0.626 RESID 28 (D): -1.079 -0.154 ----- -2.149 -2.873 -0.007 RESID 29 (E): 0.853 -0.088 ----- 1.014 -1.154 -0.609 RESID 30 (T): -2.650 -0.001 ----- -1.093 -0.213 -0.100 RESID 31 (K): -0.716 -0.016 ----- 0.556 0.628 0.128 RESID 32 (T): -4.976 -0.235 ----- 0.403 -0.213 -0.086 RESID 33 (D): -1.095 0.079 ----- -0.981 -2.061 0.491 RESID 34 (P): ----- -0.192 ----- 0.236 -0.171 ----- RESID 35 (E): -2.525 -0.136 ----- -1.512 -0.166 -1.509 RESID 36 (I): 2.548 -0.019 ----- 0.336 0.107 0.056 RESID 37 (E): -1.674 1.764 ----- 0.693 0.570 0.422 RESID 38 (K): -1.140 0.174 ----- -0.006 -0.047 -0.126 RESID 39 (D): 0.620 0.088 ----- -1.104 -1.885 0.365 RESID 40 (L): 2.635 -0.173 ----- -0.027 1.032 0.672 RESID 41 (D): 0.226 0.174 ----- -0.173 -0.589 0.279 RESID 42 (A): -3.089 0.201 ----- 0.044 -0.187 -0.206 RESID 43 (W): 3.422 -0.314 ----- 3.808 -0.865 0.600 RESID 44 (V): -2.795 0.029 ----- 0.139 0.347 1.759 RESID 45 (D): -0.286 -0.025 ----- -0.430 -2.297 -0.574 RESID 46 (T): -2.568 -0.170 ----- 0.339 0.885 -0.079 RESID 47 (L): -1.961 -0.376 ----- -0.677 0.676 -0.686 RESID 48 (G): -0.720 ----- ----- -0.611 ----- -0.229 RESID 49 (G): 0.739 ----- ----- 2.389 ----- 0.396 RESID 50 (D): 3.332 0.622 ----- -2.648 -0.455 -0.085 RESID 51 (Y): -1.211 -0.048 ----- 2.320 1.054 -0.749 RESID 52 (K): -0.479 -0.189 ----- 0.751 1.403 0.067 RESID 53 (A): 0.008 -0.003 ----- 0.336 -0.375 0.194 RESID 54 (K): -2.075 0.243 ----- -0.414 1.128 0.017 RESID 55 (F): 2.102 -0.788 ----- 0.521 0.785 0.257 RESID 56 (E): 0.223 0.148 ----- -0.309 -0.715 0.195 RESID 57 (T): 1.115 -0.220 ----- 0.764 0.164 0.226 RESID 58 (F): 2.040 0.081 ----- 0.100 0.612 -0.577 RESID 59 (K): -0.723 -0.454 ----- -0.037 -0.560 -0.033 RESID 60 (K): 1.096 -0.117 ----- 0.420 0.296 0.057 RESID 61 (E): 0.394 -0.008 ----- -0.858 -1.511 0.042 RESID 62 (M): 1.370 -0.006 ----- -0.869 -0.399 -0.289 RESID 63 (K): 1.726 -0.104 ----- -0.442 0.108 -0.379 RESID 64 (A): -0.391 0.029 ----- -0.401 -0.415 -0.601 RESID 65 (K): 0.530 0.034 ----- -1.421 -0.503 -0.164 RESID 66 (E): -0.603 0.028 ----- -0.745 -1.800 0.124 RESID 67 (A): ----- 0.214 ----- -0.484 -0.373 ----- RESID 68 (E): 0.010 -0.083 ----- -0.827 -1.548 -0.330 RESID 69 (L): -0.941 0.057 ----- -0.244 -0.322 0.357 RESID 70 (A): 1.456 0.200 ----- -0.384 -0.148 -0.233 RESID 71 (K): -0.151 0.005 ----- -0.128 -0.708 -0.635 RESID 72 (A): 0.881 0.102 ----- -0.531 -0.424 -0.129 RESID 73 (H): -0.184 0.232 ----- -2.688 -1.481 0.007 RESID 74 (E): -0.225 0.044 ----- -0.927 -1.637 -0.369 RESID 75 (E): 3.267 0.033 ----- -0.941 -1.363 -0.153 RESID 76 (A): 0.381 -0.149 ----- -0.011 -0.991 -0.133 RESID 77 (V): 0.326 0.049 ----- -0.297 1.473 -0.273 RESID 78 (A): 4.222 -0.017 ----- -0.752 -0.198 0.170 RESID 79 (K): -1.916 0.088 ----- -1.507 0.443 -0.458 RESID 80 (M): -0.209 -0.200 ----- 1.618 -0.191 -0.372 RESID 81 (T): 0.503 -0.026 ----- 0.452 0.486 1.124 RESID 82 (P): ----- -0.193 ----- 0.362 -0.016 ----- RESID 83 (E): -2.621 -0.033 ----- 0.283 -0.162 -0.242 RESID 84 (A): -0.102 0.059 ----- -0.122 0.423 -0.388 RESID 85 (K): -0.197 -0.192 ----- 0.634 0.571 0.935 RESID 86 (K): 1.502 -0.045 ----- 0.017 0.326 0.334 RESID 87 (A): -0.479 0.071 ----- -0.679 0.360 -0.688 RESID 88 (D): -2.393 -0.176 ----- -0.819 0.719 0.495 RESID 89 (A): -1.419 -0.189 ----- 0.218 -0.662 -0.390 RESID 90 (E): -0.852 0.003 ----- -1.050 -0.913 -0.549 RESID 91 (L): 0.654 -0.090 ----- 0.281 -0.538 0.273 RESID 92 (S): 1.373 -0.149 ----- 0.112 -0.379 0.221 RESID 93 (K): 0.611 -0.285 ----- 0.383 0.237 -0.752 RESID 94 (I): -2.724 -0.147 ----- 0.736 0.204 -1.022 RESID 95 (A): -1.151 -0.286 ----- 0.872 -0.351 -0.050 RESID 96 (E): -0.568 -0.150 ----- 0.112 -1.256 -0.081 RESID 97 (D): -1.386 0.017 ----- -0.836 -2.222 -0.481 RESID 98 (D): 3.626 0.082 ----- -0.981 -1.689 -0.258 RESID 99 (S): 0.562 -0.215 ----- 1.661 -0.211 0.565 RESID 100 (L): -3.999 0.276 ----- -1.479 5.259 -0.824 RESID 101 (N): -1.951 0.001 ----- -1.664 -1.293 0.775 RESID 102 (G): -4.614 ----- ----- 2.727 ----- -0.048 RESID 103 (I): 2.315 0.110 ----- 2.308 0.428 -0.905 RESID 104 (Q): 2.250 0.113 ----- -0.305 0.267 -0.365 RESID 105 (K): -2.372 -0.350 ----- 1.135 1.486 0.796 RESID 106 (A): ----- -0.165 ----- -3.341 1.559 ----- RESID 107 (Q): -1.814 0.421 ----- -3.943 0.327 0.404 RESID 108 (K): 0.931 -0.045 ----- -0.025 0.262 0.273 RESID 109 (I): 1.104 -0.195 ----- 0.893 1.335 0.149 RESID 110 (Q): 0.325 -0.121 ----- -0.115 -0.157 -0.297 RESID 111 (A): -1.494 -0.145 ----- -0.136 -0.513 -0.414 RESID 112 (I): 4.790 -0.475 ----- 0.585 -0.392 -0.475 RESID 113 (Y): -2.224 -0.236 ----- 0.517 -0.078 -0.074 RESID 114 (K): -2.242 0.071 ----- 0.180 1.195 -0.288 RESID 115 (T): -8.781 0.233 ----- -2.467 1.314 0.045 RESID 116 (L): 0.097 0.354 ----- -1.219 0.381 0.111 RESID 117 (P): ----- 0.055 ----- -0.110 -0.169 ----- RESID 118 (Q): 4.206 -0.320 ----- ----- -0.013 0.186 RESID 119 (S): -3.479 -0.323 ----- 0.190 -0.686 0.353 RESID 120 (V): -0.055 -0.200 ----- 0.839 0.590 -0.788 RESID 121 (K): -0.635 -0.311 ----- 0.729 -0.055 -0.059 RESID 122 (D): -1.794 -0.132 ----- -0.782 -2.173 0.332 RESID 123 (E): 0.627 -0.135 ----- 0.747 1.167 -0.642 RESID 124 (L): 1.338 -0.570 ----- 0.683 -0.851 -0.024 RESID 125 (E): -2.901 -0.075 ----- -1.440 -1.038 -0.347 RESID 126 (K): 1.684 -0.293 ----- 1.481 -0.047 -0.061 RESID 127 (G): -1.665 ----- ----- 0.717 ----- -0.034 RESID 128 (I): 0.633 0.361 ----- 0.459 3.170 -0.251 RESID 129 (G): 2.378 ----- ----- 0.011 ----- -0.601 RESID 130 (P): ----- -0.105 ----- -0.285 0.092 ----- RESID 131 (A): -4.168 -0.231 ----- 0.425 -0.989 -0.231 RESID 132 (V): -5.574 -0.123 ----- -1.524 0.322 -0.463 RESID 133 (P): ----- -0.326 ----- 0.802 -0.365 ----- DATA CS_STAT_INFO N RMS: 2.620 ppm Count: 118 Average Difference: 0.271 +/- 2.617 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 135 Average Difference: 0.048 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.153 ppm Count: 128 Average Difference: 0.095 +/- 1.154 ppm DATA CS_STAT_INFO CB RMS: 1.139 ppm Count: 123 Average Difference: 0.177 +/- 1.130 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 119 Average Difference: 0.123 +/- 0.518 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.560 4.560 4.499 0.061 RESID 2 (D): CA 53.200 53.200 55.138 -1.938 RESID 2 (D): CB 39.400 39.400 40.879 -1.479 RESID 2 (D): H 8.195 8.195 8.541 -0.346 RESID 3 (T): N 116.354 116.354 114.926 1.428 RESID 3 (T): HA 4.304 4.304 4.449 -0.145 RESID 3 (T): CA 59.975 59.975 60.229 -0.254 RESID 3 (T): CB 69.280 69.280 69.065 0.215 RESID 3 (T): H 7.870 7.870 7.735 0.135 RESID 4 (P): HA 4.481 4.481 4.690 -0.209 RESID 4 (P): CA 61.363 61.363 61.809 -0.446 RESID 4 (P): CB 29.998 29.998 31.125 -1.127 RESID 8 (P): HA 4.116 4.116 3.387 0.729 RESID 8 (P): CA 65.392 65.392 62.138 3.254 RESID 8 (P): CB 31.976 31.976 31.417 0.559 RESID 9 (F): N 109.414 109.414 124.983 -15.569 RESID 9 (F): HA 4.486 4.486 4.038 0.448 RESID 9 (F): CA 57.754 57.754 60.510 -2.756 RESID 9 (F): CB 37.396 37.396 38.727 -1.331 RESID 9 (F): H 6.203 6.203 8.473 -2.270 RESID 10 (L): N 117.913 117.913 113.017 4.896 RESID 10 (L): HA 4.295 4.295 4.259 0.036 RESID 10 (L): CA 52.749 52.749 53.861 -1.112 RESID 10 (L): CB 42.361 42.361 41.095 1.266 RESID 10 (L): H 6.980 6.980 7.499 -0.519 RESID 11 (A): N 123.765 123.765 123.801 -0.036 RESID 11 (A): HA 3.865 3.865 3.943 -0.078 RESID 11 (A): CA 54.417 54.417 53.375 1.042 RESID 11 (A): CB 17.938 17.938 18.495 -0.557 RESID 11 (A): H 6.998 6.998 7.420 -0.422 RESID 12 (G): N 112.408 112.408 108.332 4.076 RESID 12 (G): CA 45.234 45.234 44.765 0.469 RESID 12 (G): H 8.746 8.746 8.119 0.627 RESID 13 (A): N 123.861 123.861 123.680 0.181 RESID 13 (A): HA 4.579 4.579 4.969 -0.390 RESID 13 (A): CA 50.797 50.797 50.402 0.395 RESID 13 (A): CB 18.003 18.003 20.012 -2.009 RESID 13 (A): H 7.904 7.904 7.875 0.029 RESID 14 (P): HA 4.487 4.487 4.657 -0.170 RESID 14 (P): CA 62.432 62.432 62.119 0.313 RESID 14 (P): CB 32.436 32.436 32.589 -0.153 RESID 15 (Q): N 121.929 121.929 119.606 2.323 RESID 15 (Q): HA 3.934 3.934 3.972 -0.038 RESID 15 (Q): CA 59.199 59.199 60.313 -1.115 RESID 15 (Q): CB 28.505 28.505 28.153 0.352 RESID 15 (Q): H 8.878 8.878 8.827 0.051 RESID 16 (D): N 115.696 115.696 118.554 -2.858 RESID 16 (D): HA 4.284 4.284 4.450 -0.166 RESID 16 (D): CA 56.587 56.587 57.505 -0.918 RESID 16 (D): CB 38.294 38.294 40.370 -2.076 RESID 16 (D): H 8.952 8.952 8.742 0.210 RESID 17 (V): N 123.529 123.529 120.291 3.238 RESID 17 (V): HA 3.876 3.876 3.919 -0.043 RESID 17 (V): CA 65.943 65.943 65.609 0.334 RESID 17 (V): CB 31.636 31.636 32.150 -0.514 RESID 17 (V): H 7.339 7.339 7.663 -0.324 RESID 18 (V): N 119.813 119.813 121.206 -1.393 RESID 18 (V): HA 3.311 3.311 3.704 -0.393 RESID 18 (V): CA 67.455 67.455 67.316 0.139 RESID 18 (V): CB 31.677 31.677 31.357 0.320 RESID 18 (V): H 7.319 7.319 8.559 -1.240 RESID 19 (K): N 117.257 117.257 120.191 -2.934 RESID 19 (K): HA 4.031 4.031 4.161 -0.130 RESID 19 (K): CA 59.735 59.735 59.111 0.624 RESID 19 (K): CB 32.444 32.444 31.743 0.701 RESID 19 (K): H 8.527 8.527 8.307 0.220 RESID 20 (A): N 120.943 120.943 121.973 -1.030 RESID 20 (A): HA 3.961 3.961 3.944 0.017 RESID 20 (A): CA 55.018 55.018 54.950 0.068 RESID 20 (A): CB 18.176 18.176 17.798 0.378 RESID 20 (A): H 7.436 7.436 7.440 -0.004 RESID 21 (F): N 121.447 121.447 119.661 1.786 RESID 21 (F): HA 2.814 2.814 3.998 -1.184 RESID 21 (F): CA 60.563 60.563 60.923 -0.360 RESID 21 (F): CB 37.747 37.747 38.805 -1.058 RESID 21 (F): H 7.709 7.709 8.525 -0.816 RESID 22 (F): N 115.993 115.993 119.153 -3.160 RESID 22 (F): HA 3.760 3.760 3.278 0.482 RESID 22 (F): CA 62.463 62.463 61.663 0.800 RESID 22 (F): CB 38.280 38.280 38.560 -0.280 RESID 22 (F): H 7.500 7.500 8.510 -1.010 RESID 23 (E): N 120.666 120.666 119.924 0.742 RESID 23 (E): HA 3.940 3.940 3.909 0.031 RESID 23 (E): CA 58.700 58.700 59.464 -0.764 RESID 23 (E): CB 28.070 28.070 29.669 -1.599 RESID 23 (E): H 8.306 8.306 8.250 0.056 RESID 24 (L): N 124.143 124.143 121.390 2.753 RESID 24 (L): HA 3.725 3.725 3.927 -0.202 RESID 24 (L): CA 58.092 58.092 57.799 0.293 RESID 24 (L): CB 40.996 40.996 41.849 -0.853 RESID 24 (L): H 7.479 7.479 7.814 -0.335 RESID 25 (L): N 116.878 116.878 119.081 -2.203 RESID 25 (L): HA 3.522 3.522 3.874 -0.352 RESID 25 (L): CA 57.826 57.826 57.307 0.519 RESID 25 (L): CB 41.024 41.024 40.767 0.257 RESID 25 (L): H 7.347 7.347 8.173 -0.826 RESID 26 (K): N 118.460 118.460 116.580 1.880 RESID 26 (K): HA 3.961 3.961 3.983 -0.022 RESID 26 (K): CA 58.700 58.700 59.121 -0.421 RESID 26 (K): CB 32.151 32.151 31.886 0.265 RESID 26 (K): H 7.528 7.528 8.137 -0.609 RESID 27 (K): N 121.136 121.136 119.581 1.555 RESID 27 (K): HA 3.964 3.964 4.152 -0.188 RESID 27 (K): CA 58.842 58.842 58.302 0.540 RESID 27 (K): CB 31.953 31.953 32.734 -0.782 RESID 27 (K): H 8.122 8.122 7.488 0.634 RESID 28 (D): N 116.768 116.768 118.305 -1.537 RESID 28 (D): HA 4.622 4.622 4.728 -0.106 RESID 28 (D): CA 52.540 52.540 54.350 -1.810 RESID 28 (D): CB 37.756 37.756 40.336 -2.580 RESID 28 (D): H 7.786 7.786 7.615 0.171 RESID 29 (E): N 119.405 119.405 120.088 -0.683 RESID 29 (E): HA 4.052 4.052 4.077 -0.025 RESID 29 (E): CA 59.400 59.400 58.782 0.618 RESID 29 (E): CB 28.547 28.547 29.613 -1.066 RESID 29 (E): H 7.231 7.231 7.869 -0.638 RESID 30 (T): N 105.811 105.811 109.322 -3.511 RESID 30 (T): HA 4.421 4.421 4.366 0.055 RESID 30 (T): CA 61.089 61.089 62.015 -0.926 RESID 30 (T): CB 68.781 68.781 68.982 -0.201 RESID 30 (T): H 7.894 7.894 8.012 -0.118 RESID 31 (K): N 122.194 122.194 123.530 -1.336 RESID 31 (K): HA 4.485 4.485 4.464 0.021 RESID 31 (K): CA 56.190 56.190 56.291 -0.101 RESID 31 (K): CB 34.060 34.060 33.282 0.778 RESID 31 (K): H 7.650 7.650 7.598 0.052 RESID 32 (T): N 109.072 109.072 114.328 -5.256 RESID 32 (T): HA 4.233 4.233 4.434 -0.201 RESID 32 (T): CA 60.798 60.798 61.567 -0.769 RESID 32 (T): CB 70.446 70.446 70.816 -0.370 RESID 32 (T): H 7.787 7.787 8.191 -0.404 RESID 33 (D): N 120.385 120.385 122.423 -2.038 RESID 33 (D): HA 4.594 4.594 4.428 0.166 RESID 33 (D): CA 58.770 58.770 59.639 -0.869 RESID 33 (D): CB 37.192 37.192 40.100 -2.908 RESID 33 (D): H 9.280 9.280 9.060 0.220 RESID 34 (P): HA 4.268 4.268 4.528 -0.260 RESID 34 (P): CA 65.956 65.956 65.579 0.377 RESID 34 (P): CB 31.185 31.185 31.424 -0.239 RESID 35 (E): N 116.576 116.576 118.690 -2.114 RESID 35 (E): HA 3.936 3.936 4.083 -0.147 RESID 35 (E): CA 58.500 58.500 59.720 -1.220 RESID 35 (E): CB 29.201 29.201 29.063 0.138 RESID 35 (E): H 7.019 7.019 8.443 -1.424 RESID 36 (I): N 122.127 122.127 119.625 2.502 RESID 36 (I): HA 3.606 3.606 3.585 0.021 RESID 36 (I): CA 65.649 65.649 65.320 0.329 RESID 36 (I): CB 38.181 38.181 38.061 0.120 RESID 36 (I): H 8.369 8.369 8.482 -0.113 RESID 37 (E): N 117.968 117.968 119.405 -1.437 RESID 37 (E): HA 3.924 3.924 3.088 0.836 RESID 37 (E): CA 59.520 59.520 58.889 0.631 RESID 37 (E): CB 28.326 28.326 28.138 0.188 RESID 37 (E): H 8.353 8.353 8.080 0.273 RESID 38 (K): N 118.828 118.828 119.728 -0.900 RESID 38 (K): HA 4.094 4.094 3.758 0.336 RESID 38 (K): CA 59.700 59.700 59.621 0.079 RESID 38 (K): CB 32.180 32.180 32.188 -0.008 RESID 38 (K): H 7.520 7.520 7.794 -0.274 RESID 39 (D): N 120.922 120.922 119.959 0.963 RESID 39 (D): HA 4.447 4.447 4.342 0.105 RESID 39 (D): CA 56.500 56.500 57.222 -0.722 RESID 39 (D): CB 38.908 38.908 41.005 -2.097 RESID 39 (D): H 7.848 7.848 7.438 0.410 RESID 40 (L): N 123.185 123.185 119.838 3.347 RESID 40 (L): HA 4.148 4.148 4.260 -0.112 RESID 40 (L): CA 58.298 58.298 58.186 0.112 RESID 40 (L): CB 42.370 42.370 41.129 1.241 RESID 40 (L): H 8.976 8.976 7.994 0.982 RESID 41 (D): N 119.246 119.246 119.164 0.082 RESID 41 (D): HA 4.227 4.227 4.083 0.144 RESID 41 (D): CA 56.998 56.998 57.199 -0.201 RESID 41 (D): CB 39.586 39.586 40.261 -0.675 RESID 41 (D): H 8.611 8.611 7.849 0.762 RESID 42 (A): N 119.387 119.387 121.744 -2.357 RESID 42 (A): HA 4.066 4.066 3.936 0.130 RESID 42 (A): CA 54.622 54.622 55.016 -0.394 RESID 42 (A): CB 18.006 18.006 18.033 -0.027 RESID 42 (A): H 7.614 7.614 7.916 -0.302 RESID 43 (W): N 120.382 120.382 117.576 2.806 RESID 43 (W): HA 4.227 4.227 4.451 -0.224 RESID 43 (W): CA 61.613 61.613 58.268 3.345 RESID 43 (W): CB 28.230 28.230 28.727 -0.497 RESID 43 (W): H 8.121 8.121 7.477 0.644 RESID 44 (V): N 120.028 120.028 122.944 -2.916 RESID 44 (V): HA 2.863 2.863 2.738 0.125 RESID 44 (V): CA 65.694 65.694 65.599 0.095 RESID 44 (V): CB 30.825 30.825 31.128 -0.303 RESID 44 (V): H 9.040 9.040 7.366 1.674 RESID 45 (D): N 118.438 118.438 117.926 0.512 RESID 45 (D): HA 4.319 4.319 4.434 -0.115 RESID 45 (D): CA 56.000 56.000 56.146 -0.146 RESID 45 (D): CB 38.500 38.500 40.873 -2.373 RESID 45 (D): H 7.485 7.485 8.393 -0.908 RESID 46 (T): N 110.299 110.299 112.841 -2.542 RESID 46 (T): HA 4.180 4.180 4.435 -0.255 RESID 46 (T): CA 63.252 63.252 62.480 0.772 RESID 46 (T): CB 70.112 70.112 69.716 0.396 RESID 46 (T): H 7.580 7.580 7.641 -0.061 RESID 47 (L): N 120.158 120.158 121.548 -1.390 RESID 47 (L): HA 3.838 3.838 4.192 -0.354 RESID 47 (L): CA 55.604 55.604 56.792 -1.188 RESID 47 (L): CB 43.115 43.115 42.480 0.635 RESID 47 (L): H 7.022 7.022 7.575 -0.553 RESID 48 (G): N 104.927 104.927 103.742 1.185 RESID 48 (G): CA 44.500 44.500 44.902 -0.402 RESID 48 (G): H 7.667 7.667 7.410 0.257 RESID 49 (G): N 108.141 108.141 105.704 2.437 RESID 49 (G): CA 46.819 46.819 45.144 1.675 RESID 49 (G): H 8.533 8.533 8.351 0.182 RESID 50 (D): N 122.133 122.133 120.458 1.675 RESID 50 (D): HA 4.821 4.821 4.410 0.411 RESID 50 (D): CA 52.962 52.962 54.603 -1.641 RESID 50 (D): CB 39.400 39.400 40.573 -1.173 RESID 50 (D): H 8.335 8.335 8.211 0.124 RESID 51 (Y): N 116.727 116.727 119.989 -3.262 RESID 51 (Y): HA 4.026 4.026 4.156 -0.130 RESID 51 (Y): CA 62.982 62.982 60.062 2.920 RESID 51 (Y): CB 38.425 38.425 37.267 1.158 RESID 51 (Y): H 7.307 7.307 8.115 -0.808 RESID 52 (K): N 119.945 119.945 120.143 -0.198 RESID 52 (K): HA 3.881 3.881 4.116 -0.235 RESID 52 (K): CA 60.138 60.138 59.162 0.976 RESID 52 (K): CB 32.016 32.016 30.980 1.036 RESID 52 (K): H 8.370 8.370 8.399 -0.029 RESID 53 (A): N 121.977 121.977 122.016 -0.039 RESID 53 (A): HA 4.098 4.098 4.362 -0.264 RESID 53 (A): CA 55.203 55.203 54.711 0.492 RESID 53 (A): CB 17.795 17.795 18.204 -0.409 RESID 53 (A): H 7.913 7.913 7.610 0.303 RESID 54 (K): N 117.600 117.600 119.941 -2.341 RESID 54 (K): HA 4.075 4.075 4.034 0.041 RESID 54 (K): CA 59.428 59.428 59.371 0.057 RESID 54 (K): CB 33.451 33.451 31.991 1.460 RESID 54 (K): H 7.963 7.963 7.617 0.346 RESID 55 (F): N 123.083 123.083 120.998 2.085 RESID 55 (F): HA 3.917 3.917 4.570 -0.653 RESID 55 (F): CA 60.008 60.008 60.354 -0.346 RESID 55 (F): CB 39.665 39.665 39.083 0.582 RESID 55 (F): H 8.967 8.967 8.020 0.947 RESID 56 (E): N 118.603 118.603 118.370 0.233 RESID 56 (E): HA 3.705 3.705 3.535 0.170 RESID 56 (E): CA 58.898 58.898 59.357 -0.459 RESID 56 (E): CB 27.915 27.915 28.997 -1.082 RESID 56 (E): H 8.514 8.514 8.397 0.117 RESID 57 (T): N 117.055 117.055 116.079 0.976 RESID 57 (T): HA 3.803 3.803 4.068 -0.265 RESID 57 (T): CA 66.912 66.912 66.088 0.824 RESID 57 (T): CB 68.800 68.800 68.823 -0.022 RESID 57 (T): H 7.997 7.997 7.750 0.247 RESID 58 (F): N 123.608 123.608 121.812 1.796 RESID 58 (F): HA 4.310 4.310 4.204 0.106 RESID 58 (F): CA 60.800 60.800 62.467 -1.667 RESID 58 (F): CB 38.994 38.994 39.288 -0.293 RESID 58 (F): H 7.898 7.898 8.537 -0.639 RESID 59 (K): N 119.410 119.410 119.877 -0.467 RESID 59 (K): HA 3.411 3.411 3.909 -0.498 RESID 59 (K): CA 59.959 59.959 60.087 -0.128 RESID 59 (K): CB 31.609 31.609 32.138 -0.529 RESID 59 (K): H 8.337 8.337 8.469 -0.132 RESID 60 (K): N 119.497 119.497 118.216 1.281 RESID 60 (K): HA 3.837 3.837 3.930 -0.093 RESID 60 (K): CA 59.698 59.698 60.005 -0.307 RESID 60 (K): CB 32.297 32.297 32.294 0.004 RESID 60 (K): H 7.612 7.612 7.505 0.107 RESID 61 (E): N 120.540 120.540 119.917 0.623 RESID 61 (E): HA 3.998 3.998 3.964 0.034 RESID 61 (E): CA 58.700 58.700 59.464 -0.764 RESID 61 (E): CB 28.053 28.053 29.464 -1.411 RESID 61 (E): H 8.071 8.071 7.999 0.072 RESID 62 (M): N 121.290 121.290 120.210 1.080 RESID 62 (M): HA 4.097 4.097 4.178 -0.081 RESID 62 (M): CA 57.200 57.200 58.573 -1.373 RESID 62 (M): CB 31.803 31.803 32.499 -0.696 RESID 62 (M): H 8.133 8.133 8.649 -0.516 RESID 63 (K): N 120.378 120.378 118.490 1.888 RESID 63 (K): HA 3.945 3.945 4.081 -0.136 RESID 63 (K): CA 59.000 59.000 59.441 -0.441 RESID 63 (K): CB 32.010 32.010 32.156 -0.146 RESID 63 (K): H 7.842 7.842 8.222 -0.380 RESID 64 (A): N 122.025 122.025 123.000 -0.975 RESID 64 (A): HA 4.140 4.140 4.170 -0.030 RESID 64 (A): CA 54.860 54.860 55.058 -0.198 RESID 64 (A): CB 17.803 17.803 18.239 -0.436 RESID 64 (A): H 7.664 7.664 8.179 -0.515 RESID 65 (K): N 119.948 119.948 119.340 0.608 RESID 65 (K): HA 3.999 3.999 3.969 0.030 RESID 65 (K): CA 58.722 58.722 60.120 -1.398 RESID 65 (K): CB 31.998 31.998 32.245 -0.247 RESID 65 (K): H 7.982 7.982 8.266 -0.284 RESID 66 (E): N 118.632 118.632 119.217 -0.585 RESID 66 (E): HA 4.034 4.034 4.014 0.020 RESID 66 (E): CA 58.922 58.922 59.758 -0.836 RESID 66 (E): CB 27.846 27.846 29.636 -1.790 RESID 66 (E): H 8.261 8.261 8.211 0.050 RESID 67 (A): HA 4.181 4.181 4.002 0.179 RESID 67 (A): CA 54.887 54.887 55.388 -0.501 RESID 67 (A): CB 17.858 17.858 18.290 -0.432 RESID 68 (E): N 119.398 119.398 119.588 -0.190 RESID 68 (E): HA 3.911 3.911 3.980 -0.069 RESID 68 (E): CA 58.632 58.632 59.441 -0.809 RESID 68 (E): CB 28.262 28.262 29.792 -1.530 RESID 68 (E): H 7.829 7.829 7.994 -0.165 RESID 69 (L): N 119.871 119.871 120.310 -0.439 RESID 69 (L): HA 4.038 4.038 3.954 0.084 RESID 69 (L): CA 58.087 58.087 57.987 0.100 RESID 69 (L): CB 41.580 41.580 41.782 -0.202 RESID 69 (L): H 8.428 8.428 8.541 -0.113 RESID 70 (A): N 122.464 122.464 121.743 0.721 RESID 70 (A): HA 4.160 4.160 4.060 0.100 RESID 70 (A): CA 54.831 54.831 55.148 -0.317 RESID 70 (A): CB 18.000 18.000 18.302 -0.302 RESID 70 (A): H 8.091 8.091 8.522 -0.431 RESID 71 (K): N 119.708 119.708 119.707 0.001 RESID 71 (K): HA 4.087 4.087 3.998 0.089 RESID 71 (K): CA 58.836 58.836 59.890 -1.054 RESID 71 (K): CB 31.610 31.610 32.470 -0.860 RESID 71 (K): H 7.674 7.674 8.340 -0.666 RESID 72 (A): N 122.287 122.287 122.110 0.177 RESID 72 (A): HA 4.131 4.131 3.960 0.171 RESID 72 (A): CA 54.745 54.745 55.254 -0.509 RESID 72 (A): CB 17.735 17.735 18.183 -0.448 RESID 72 (A): H 7.902 7.902 8.036 -0.134 RESID 73 (H): N 118.207 118.207 117.720 0.487 RESID 73 (H): HA 4.393 4.393 4.198 0.195 RESID 73 (H): CA 58.011 58.011 60.252 -2.241 RESID 73 (H): CB 28.480 28.480 29.637 -1.157 RESID 73 (H): H 8.458 8.458 8.496 -0.038 RESID 74 (E): N 119.264 119.264 119.889 -0.625 RESID 74 (E): HA 3.906 3.906 3.912 -0.006 RESID 74 (E): CA 58.828 58.828 60.035 -1.207 RESID 74 (E): CB 27.939 27.939 29.438 -1.499 RESID 74 (E): H 8.226 8.226 8.654 -0.428 RESID 75 (E): N 122.303 122.303 119.202 3.101 RESID 75 (E): HA 4.083 4.083 4.033 0.050 RESID 75 (E): CA 58.251 58.251 59.089 -0.838 RESID 75 (E): CB 28.219 28.219 29.646 -1.427 RESID 75 (E): H 7.919 7.919 8.023 -0.104 RESID 76 (A): N 121.624 121.624 121.097 0.527 RESID 76 (A): HA 3.997 3.997 4.192 -0.195 RESID 76 (A): CA 54.697 54.697 54.647 0.050 RESID 76 (A): CB 17.587 17.587 18.702 -1.115 RESID 76 (A): H 7.671 7.671 7.787 -0.116 RESID 77 (V): N 119.173 119.173 118.953 0.220 RESID 77 (V): HA 3.804 3.804 3.661 0.143 RESID 77 (V): CA 64.432 64.432 65.569 -1.137 RESID 77 (V): CB 32.372 32.372 31.780 0.592 RESID 77 (V): H 8.045 8.045 8.485 -0.440 RESID 78 (A): N 126.902 126.902 122.410 4.492 RESID 78 (A): HA 4.044 4.044 4.063 -0.019 RESID 78 (A): CA 54.153 54.153 54.856 -0.703 RESID 78 (A): CB 18.323 18.323 18.489 -0.166 RESID 78 (A): H 8.138 8.138 7.817 0.321 RESID 79 (K): N 114.908 114.908 115.670 -0.762 RESID 79 (K): HA 4.313 4.313 4.363 -0.050 RESID 79 (K): CA 55.600 55.600 56.589 -0.989 RESID 79 (K): CB 32.718 32.718 32.193 0.525 RESID 79 (K): H 7.198 7.198 7.713 -0.515 RESID 80 (M): N 120.096 120.096 119.353 0.743 RESID 80 (M): HA 4.418 4.418 4.625 -0.207 RESID 80 (M): CA 56.500 56.500 54.953 1.546 RESID 80 (M): CB 33.887 33.887 34.742 -0.855 RESID 80 (M): H 7.541 7.541 7.750 -0.209 RESID 81 (T): N 113.534 113.534 112.539 0.995 RESID 81 (T): HA 4.346 4.346 4.474 -0.128 RESID 81 (T): CA 61.327 61.327 60.437 0.890 RESID 81 (T): CB 68.579 68.579 68.340 0.239 RESID 81 (T): H 9.290 9.290 8.211 1.079 RESID 82 (P): HA 4.052 4.052 4.208 -0.156 RESID 82 (P): CA 65.940 65.940 65.583 0.357 RESID 82 (P): CB 31.828 31.828 32.031 -0.203 RESID 83 (E): N 116.084 116.084 119.959 -3.875 RESID 83 (E): HA 3.967 3.967 4.066 -0.099 RESID 83 (E): CA 59.600 59.600 59.295 0.305 RESID 83 (E): CB 28.316 28.316 28.017 0.299 RESID 83 (E): H 8.662 8.662 8.551 0.111 RESID 84 (A): N 124.175 124.175 122.432 1.743 RESID 84 (A): HA 4.057 4.057 4.030 0.027 RESID 84 (A): CA 55.000 55.000 54.962 0.038 RESID 84 (A): CB 18.595 18.595 18.106 0.489 RESID 84 (A): H 7.695 7.695 8.196 -0.501 RESID 85 (K): N 118.796 118.796 118.457 0.339 RESID 85 (K): HA 3.760 3.760 3.972 -0.212 RESID 85 (K): CA 60.277 60.277 59.331 0.946 RESID 85 (K): CB 32.764 32.764 32.081 0.683 RESID 85 (K): H 8.529 8.529 7.722 0.807 RESID 86 (K): N 119.995 119.995 118.540 1.455 RESID 86 (K): HA 4.003 4.003 4.059 -0.056 RESID 86 (K): CA 59.200 59.200 59.282 -0.083 RESID 86 (K): CB 32.356 32.356 32.291 0.065 RESID 86 (K): H 7.835 7.835 7.636 0.199 RESID 87 (A): N 121.918 121.918 122.879 -0.961 RESID 87 (A): HA 4.089 4.089 4.080 0.009 RESID 87 (A): CA 54.663 54.663 55.107 -0.444 RESID 87 (A): CB 18.759 18.759 18.455 0.304 RESID 87 (A): H 7.564 7.564 8.279 -0.715 RESID 88 (D): N 116.921 116.921 119.124 -2.203 RESID 88 (D): HA 4.187 4.187 4.395 -0.208 RESID 88 (D): CA 57.581 57.581 58.262 -0.681 RESID 88 (D): CB 41.453 41.453 40.716 0.737 RESID 88 (D): H 8.819 8.819 8.573 0.246 RESID 89 (A): N 122.006 122.006 123.495 -1.489 RESID 89 (A): HA 4.066 4.066 4.329 -0.263 RESID 89 (A): CA 55.187 55.187 54.930 0.257 RESID 89 (A): CB 17.760 17.760 18.291 -0.531 RESID 89 (A): H 7.993 7.993 8.241 -0.248 RESID 90 (E): N 118.271 118.271 119.643 -1.372 RESID 90 (E): HA 4.009 4.009 4.027 -0.018 RESID 90 (E): CA 58.693 58.693 59.452 -0.758 RESID 90 (E): CB 28.499 28.499 29.653 -1.154 RESID 90 (E): H 7.748 7.748 8.077 -0.329 RESID 91 (L): N 120.597 120.597 120.124 0.473 RESID 91 (L): HA 3.963 3.963 4.030 -0.067 RESID 91 (L): CA 58.115 58.115 58.000 0.115 RESID 91 (L): CB 41.618 41.618 42.011 -0.393 RESID 91 (L): H 8.433 8.433 8.169 0.264 RESID 92 (S): N 115.986 115.986 113.397 2.589 RESID 92 (S): HA 4.029 4.029 4.223 -0.194 RESID 92 (S): CA 61.657 61.657 61.712 -0.055 RESID 92 (S): CB 62.726 62.726 63.151 -0.425 RESID 92 (S): H 8.553 8.553 8.223 0.330 RESID 93 (K): N 120.638 120.638 121.033 -0.395 RESID 93 (K): HA 3.854 3.854 4.100 -0.246 RESID 93 (K): CA 59.000 59.000 59.119 -0.119 RESID 93 (K): CB 32.243 32.243 32.162 0.081 RESID 93 (K): H 7.466 7.466 8.008 -0.542 RESID 94 (I): N 118.236 118.236 120.503 -2.267 RESID 94 (I): HA 3.733 3.733 4.092 -0.359 RESID 94 (I): CA 63.836 63.836 63.089 0.747 RESID 94 (I): CB 38.142 38.142 38.125 0.017 RESID 94 (I): H 7.157 7.157 8.081 -0.924 RESID 95 (A): N 119.817 119.817 120.831 -1.014 RESID 95 (A): HA 3.812 3.812 4.043 -0.231 RESID 95 (A): CA 55.322 55.322 54.504 0.818 RESID 95 (A): CB 18.397 18.397 18.652 -0.255 RESID 95 (A): H 7.829 7.829 7.770 0.059 RESID 96 (E): N 113.237 113.237 115.001 -1.764 RESID 96 (E): HA 4.269 4.269 4.191 0.078 RESID 96 (E): CA 54.700 54.700 58.023 -3.323 RESID 96 (E): CB 28.568 28.568 30.692 -2.124 RESID 96 (E): H 7.550 7.550 7.709 -0.159 RESID 97 (D): N 120.540 120.540 117.660 2.880 RESID 97 (D): HA 4.432 4.432 4.883 -0.451 RESID 97 (D): CA 54.130 54.130 53.417 0.713 RESID 97 (D): CB 39.731 39.731 42.228 -2.497 RESID 97 (D): H 7.272 7.272 7.367 -0.095 RESID 98 (D): N 125.783 125.783 125.090 0.693 RESID 98 (D): HA 4.657 4.657 4.468 0.189 RESID 98 (D): CA 54.640 54.640 55.542 -0.902 RESID 98 (D): CB 39.220 39.220 40.968 -1.748 RESID 98 (D): H 8.542 8.542 8.771 -0.229 RESID 99 (S): N 115.044 115.044 112.974 2.070 RESID 99 (S): HA 4.401 4.401 4.391 0.010 RESID 99 (S): CA 59.404 59.404 59.115 0.289 RESID 99 (S): CB 64.033 64.033 63.617 0.415 RESID 99 (S): H 8.799 8.799 8.123 0.676 RESID 100 (L): N 121.409 121.409 124.926 -3.517 RESID 100 (L): HA 4.652 4.652 4.231 0.421 RESID 100 (L): CA 52.837 52.837 54.733 -1.896 RESID 100 (L): CB 45.132 45.132 39.760 5.372 RESID 100 (L): H 7.105 7.105 7.381 -0.276 RESID 101 (N): N 121.800 121.800 122.780 -0.980 RESID 101 (N): HA 4.701 4.701 4.700 0.001 RESID 101 (N): CA 51.205 51.205 52.870 -1.665 RESID 101 (N): CB 38.435 38.435 39.231 -0.796 RESID 101 (N): H 8.632 8.632 8.005 0.627 RESID 102 (G): N 105.125 105.125 107.584 -2.459 RESID 102 (G): CA 48.004 48.004 45.591 2.413 RESID 102 (G): H 8.687 8.687 8.903 -0.216 RESID 103 (I): N 123.494 123.494 122.234 1.260 RESID 103 (I): HA 3.824 3.824 3.837 -0.013 RESID 103 (I): CA 64.189 64.189 61.886 2.303 RESID 103 (I): CB 38.158 38.158 37.109 1.049 RESID 103 (I): H 7.677 7.677 8.293 -0.616 RESID 104 (Q): N 120.535 120.535 118.834 1.701 RESID 104 (Q): HA 4.018 4.018 3.913 0.105 RESID 104 (Q): CA 58.376 58.376 59.632 -1.256 RESID 104 (Q): CB 28.031 28.031 28.135 -0.104 RESID 104 (Q): H 8.428 8.428 8.743 -0.315 RESID 105 (K): N 118.211 118.211 119.397 -1.186 RESID 105 (K): HA 3.615 3.615 3.995 -0.380 RESID 105 (K): CA 60.525 60.525 59.458 1.067 RESID 105 (K): CB 33.527 33.527 31.970 1.557 RESID 105 (K): H 8.563 8.563 7.800 0.763 RESID 106 (A): HA 3.940 3.940 4.138 -0.198 RESID 106 (A): CA 51.537 51.537 54.908 -3.371 RESID 106 (A): CB 19.300 19.300 17.767 1.533 RESID 107 (Q): N 117.717 117.717 119.097 -1.380 RESID 107 (Q): HA 4.556 4.556 4.223 0.333 RESID 107 (Q): CA 55.000 55.000 59.061 -4.061 RESID 107 (Q): CB 28.769 28.769 28.590 0.179 RESID 107 (Q): H 8.666 8.666 8.476 0.190 RESID 108 (K): N 120.998 120.998 120.233 0.765 RESID 108 (K): HA 3.994 3.994 4.004 -0.010 RESID 108 (K): CA 59.519 59.519 59.842 -0.323 RESID 108 (K): CB 32.635 32.635 32.176 0.459 RESID 108 (K): H 8.065 8.065 8.040 0.025 RESID 109 (I): N 120.913 120.913 119.212 1.701 RESID 109 (I): HA 3.493 3.493 3.688 -0.195 RESID 109 (I): CA 65.669 65.669 63.812 1.857 RESID 109 (I): CB 38.153 38.153 36.589 1.564 RESID 109 (I): H 8.560 8.560 8.022 0.538 RESID 110 (Q): N 118.820 118.820 119.207 -0.387 RESID 110 (Q): HA 3.993 3.993 4.050 -0.057 RESID 110 (Q): CA 58.900 58.900 59.309 -0.409 RESID 110 (Q): CB 28.128 28.128 28.386 -0.258 RESID 110 (Q): H 8.130 8.130 8.536 -0.406 RESID 111 (A): N 120.358 120.358 122.599 -2.241 RESID 111 (A): HA 4.031 4.031 4.094 -0.063 RESID 111 (A): CA 54.800 54.800 55.089 -0.289 RESID 111 (A): CB 17.970 17.970 18.577 -0.607 RESID 111 (A): H 7.655 7.655 8.120 -0.465 RESID 112 (I): N 117.936 117.936 114.913 3.023 RESID 112 (I): HA 3.730 3.730 3.876 -0.146 RESID 112 (I): CA 63.853 63.853 63.952 -0.098 RESID 112 (I): CB 38.161 38.161 37.681 0.480 RESID 112 (I): H 7.486 7.486 8.037 -0.551 RESID 113 (Y): N 121.429 121.429 122.421 -0.992 RESID 113 (Y): HA 3.887 3.887 4.152 -0.265 RESID 113 (Y): CA 62.354 62.354 61.785 0.570 RESID 113 (Y): CB 38.513 38.513 38.544 -0.031 RESID 113 (Y): H 8.601 8.601 8.373 0.228 RESID 114 (K): N 115.456 115.456 118.414 -2.958 RESID 114 (K): HA 4.048 4.048 4.071 -0.023 RESID 114 (K): CA 58.800 58.800 57.727 1.073 RESID 114 (K): CB 32.601 32.601 31.544 1.057 RESID 114 (K): H 7.882 7.882 8.122 -0.240 RESID 115 (T): N 106.935 106.935 114.546 -7.611 RESID 115 (T): HA 4.338 4.338 4.103 0.235 RESID 115 (T): CA 61.624 61.624 62.902 -1.278 RESID 115 (T): CB 70.127 70.127 68.762 1.365 RESID 115 (T): H 7.450 7.450 7.469 -0.019 RESID 116 (L): N 123.049 123.049 123.480 -0.431 RESID 116 (L): HA 4.498 4.498 4.103 0.395 RESID 116 (L): CA 52.733 52.733 54.571 -1.838 RESID 116 (L): CB 41.762 41.762 41.220 0.542 RESID 116 (L): H 7.238 7.238 7.221 0.017 RESID 117 (P): HA 4.482 4.482 4.452 0.030 RESID 117 (P): CA 62.190 62.190 62.545 -0.355 RESID 117 (P): CB 32.454 32.454 32.621 -0.167 RESID 118 (Q): N 124.699 124.699 119.830 4.869 RESID 118 (Q): HA 3.599 3.599 3.963 -0.364 RESID 118 (Q): CB 28.200 28.200 27.814 0.386 RESID 118 (Q): H 8.997 8.997 8.803 0.194 RESID 119 (S): N 112.132 112.132 114.195 -2.063 RESID 119 (S): HA 3.870 3.870 4.168 -0.298 RESID 119 (S): CA 61.300 61.300 62.334 -1.034 RESID 119 (S): CB 61.791 61.791 62.849 -1.058 RESID 119 (S): H 8.756 8.756 8.452 0.304 RESID 120 (V): N 123.339 123.339 120.410 2.929 RESID 120 (V): HA 3.823 3.823 3.696 0.127 RESID 120 (V): CA 65.403 65.403 66.014 -0.611 RESID 120 (V): CB 31.735 31.735 31.204 0.531 RESID 120 (V): H 6.866 6.866 7.485 -0.619 RESID 121 (K): N 120.053 120.053 120.294 -0.241 RESID 121 (K): HA 3.655 3.655 3.881 -0.226 RESID 121 (K): CA 61.064 61.064 59.938 1.126 RESID 121 (K): CB 31.951 31.951 31.953 -0.002 RESID 121 (K): H 7.805 7.805 8.037 -0.232 RESID 122 (D): N 117.269 117.269 119.242 -1.973 RESID 122 (D): HA 4.295 4.295 4.406 -0.111 RESID 122 (D): CA 56.694 56.694 57.117 -0.423 RESID 122 (D): CB 39.047 39.047 40.423 -1.376 RESID 122 (D): H 8.520 8.520 8.351 0.169 RESID 123 (E): N 119.790 119.790 120.033 -0.243 RESID 123 (E): HA 3.988 3.988 4.107 -0.119 RESID 123 (E): CA 59.663 59.663 58.856 0.807 RESID 123 (E): CB 30.790 30.790 29.480 1.310 RESID 123 (E): H 7.499 7.499 7.994 -0.495 RESID 124 (L): N 118.211 118.211 115.246 2.965 RESID 124 (L): HA 3.993 3.993 4.588 -0.595 RESID 124 (L): CA 57.210 57.210 56.799 0.411 RESID 124 (L): CB 41.597 41.597 42.172 -0.575 RESID 124 (L): H 8.020 8.020 8.134 -0.114 RESID 125 (E): N 117.899 117.899 120.583 -2.684 RESID 125 (E): HA 4.018 4.018 4.046 -0.028 RESID 125 (E): CA 57.727 57.727 58.648 -0.921 RESID 125 (E): CB 28.412 28.412 29.041 -0.629 RESID 125 (E): H 8.060 8.060 8.111 -0.051 RESID 126 (K): N 118.123 118.123 117.839 0.284 RESID 126 (K): HA 4.101 4.101 4.139 -0.038 RESID 126 (K): CA 57.453 57.453 57.353 0.099 RESID 126 (K): CB 32.551 32.551 33.032 -0.481 RESID 126 (K): H 7.657 7.657 7.757 -0.100 RESID 127 (G): N 106.728 106.728 107.961 -1.233 RESID 127 (G): CA 45.447 45.447 46.326 -0.879 RESID 127 (G): H 7.880 7.880 8.207 -0.327 RESID 128 (I): N 117.946 117.946 118.370 -0.424 RESID 128 (I): HA 4.106 4.106 4.327 -0.221 RESID 128 (I): CA 61.075 61.075 59.053 2.022 RESID 128 (I): CB 38.968 38.968 36.782 2.187 RESID 128 (I): H 7.816 7.816 8.439 -0.623 RESID 129 (G): N 111.473 111.473 112.634 -1.161 RESID 129 (G): CA 44.442 44.442 44.743 -0.301 RESID 129 (G): H 7.950 7.950 8.232 -0.282 RESID 130 (P): HA 4.283 4.283 4.500 -0.217 RESID 130 (P): CA 62.850 62.850 62.557 0.293 RESID 130 (P): CB 31.610 31.610 32.927 -1.317 RESID 131 (A): N 123.923 123.923 123.922 0.001 RESID 131 (A): HA 4.163 4.163 4.624 -0.461 RESID 131 (A): CA 52.313 52.313 52.111 0.202 RESID 131 (A): CB 19.000 19.000 19.027 -0.027 RESID 131 (A): H 8.198 8.198 8.464 -0.266 RESID 132 (V): N 119.517 119.517 122.128 -2.611 RESID 132 (V): HA 4.269 4.269 4.414 -0.145 RESID 132 (V): CA 59.423 59.423 59.989 -0.566 RESID 132 (V): CB 32.560 32.560 34.422 -1.862 RESID 132 (V): H 7.825 7.825 7.965 -0.140 RESID 133 (P): HA 4.275 4.275 4.594 -0.319 RESID 133 (P): CA 63.262 63.262 62.607 0.655 RESID 133 (P): CB 31.829 31.829 32.328 -0.499 N HA C CA CB H RESID 3 (T): 1.428 -0.145 ----- -0.254 0.215 0.135 RESID 4 (P): ----- -0.209 ----- -0.446 -1.127 ----- RESID 8 (P): ----- 0.729 ----- 3.254 0.559 ----- RESID 9 (F): -15.569 0.448 ----- -2.756 -1.331 -2.270 RESID 10 (L): 4.896 0.036 ----- -1.112 1.266 -0.519 RESID 11 (A): -0.036 -0.078 ----- 1.042 -0.557 -0.422 RESID 12 (G): 4.076 ----- ----- 0.469 ----- 0.627 RESID 13 (A): 0.181 -0.390 ----- 0.395 -2.009 0.029 RESID 14 (P): ----- -0.170 ----- 0.313 -0.153 ----- RESID 15 (Q): 2.323 -0.038 ----- -1.115 0.352 0.051 RESID 16 (D): -2.858 -0.166 ----- -0.918 -2.076 0.210 RESID 17 (V): 3.238 -0.043 ----- 0.334 -0.514 -0.324 RESID 18 (V): -1.393 -0.393 ----- 0.139 0.320 -1.240 RESID 19 (K): -2.934 -0.130 ----- 0.624 0.701 0.220 RESID 20 (A): -1.030 0.017 ----- 0.068 0.378 -0.004 RESID 21 (F): 1.786 -1.184 ----- -0.360 -1.058 -0.816 RESID 22 (F): -3.160 0.482 ----- 0.800 -0.280 -1.010 RESID 23 (E): 0.742 0.031 ----- -0.764 -1.599 0.056 RESID 24 (L): 2.753 -0.202 ----- 0.293 -0.853 -0.335 RESID 25 (L): -2.203 -0.352 ----- 0.519 0.257 -0.826 RESID 26 (K): 1.880 -0.022 ----- -0.421 0.265 -0.609 RESID 27 (K): 1.555 -0.188 ----- 0.540 -0.782 0.634 RESID 28 (D): -1.537 -0.106 ----- -1.810 -2.580 0.171 RESID 29 (E): -0.683 -0.025 ----- 0.618 -1.066 -0.638 RESID 30 (T): -3.511 0.055 ----- -0.926 -0.201 -0.118 RESID 31 (K): -1.336 0.021 ----- -0.101 0.778 0.052 RESID 32 (T): -5.256 -0.201 ----- -0.769 -0.370 -0.404 RESID 33 (D): -2.038 0.166 ----- -0.869 -2.908 0.220 RESID 34 (P): ----- -0.260 ----- 0.377 -0.239 ----- RESID 35 (E): -2.114 -0.147 ----- -1.220 0.138 -1.424 RESID 36 (I): 2.502 0.021 ----- 0.329 0.120 -0.113 RESID 37 (E): -1.437 0.836 ----- 0.631 0.188 0.273 RESID 38 (K): -0.900 0.336 ----- 0.079 -0.008 -0.274 RESID 39 (D): 0.963 0.105 ----- -0.722 -2.097 0.410 RESID 40 (L): 3.347 -0.112 ----- 0.112 1.241 0.982 RESID 41 (D): 0.082 0.144 ----- -0.201 -0.675 0.762 RESID 42 (A): -2.357 0.130 ----- -0.394 -0.027 -0.302 RESID 43 (W): 2.806 -0.224 ----- 3.345 -0.497 0.644 RESID 44 (V): -2.916 0.125 ----- 0.095 -0.303 1.674 RESID 45 (D): 0.512 -0.115 ----- -0.146 -2.373 -0.908 RESID 46 (T): -2.542 -0.255 ----- 0.772 0.396 -0.061 RESID 47 (L): -1.390 -0.354 ----- -1.188 0.635 -0.553 RESID 48 (G): 1.185 ----- ----- -0.402 ----- 0.257 RESID 49 (G): 2.437 ----- ----- 1.675 ----- 0.182 RESID 50 (D): 1.675 0.411 ----- -1.641 -1.173 0.124 RESID 51 (Y): -3.262 -0.130 ----- 2.920 1.158 -0.808 RESID 52 (K): -0.198 -0.235 ----- 0.976 1.036 -0.029 RESID 53 (A): -0.039 -0.264 ----- 0.492 -0.409 0.303 RESID 54 (K): -2.341 0.041 ----- 0.057 1.460 0.346 RESID 55 (F): 2.085 -0.653 ----- -0.346 0.582 0.947 RESID 56 (E): 0.233 0.170 ----- -0.459 -1.082 0.117 RESID 57 (T): 0.976 -0.265 ----- 0.824 -0.022 0.247 RESID 58 (F): 1.796 0.106 ----- -1.667 -0.293 -0.639 RESID 59 (K): -0.467 -0.498 ----- -0.128 -0.529 -0.132 RESID 60 (K): 1.281 -0.093 ----- -0.307 0.004 0.107 RESID 61 (E): 0.623 0.034 ----- -0.764 -1.411 0.072 RESID 62 (M): 1.080 -0.081 ----- -1.373 -0.696 -0.516 RESID 63 (K): 1.888 -0.136 ----- -0.441 -0.146 -0.380 RESID 64 (A): -0.975 -0.030 ----- -0.198 -0.436 -0.515 RESID 65 (K): 0.608 0.030 ----- -1.398 -0.247 -0.284 RESID 66 (E): -0.585 0.020 ----- -0.836 -1.790 0.050 RESID 67 (A): ----- 0.179 ----- -0.501 -0.432 ----- RESID 68 (E): -0.190 -0.069 ----- -0.809 -1.530 -0.165 RESID 69 (L): -0.439 0.084 ----- 0.100 -0.202 -0.113 RESID 70 (A): 0.721 0.100 ----- -0.317 -0.302 -0.431 RESID 71 (K): 0.001 0.089 ----- -1.054 -0.860 -0.666 RESID 72 (A): 0.177 0.171 ----- -0.509 -0.448 -0.134 RESID 73 (H): 0.487 0.195 ----- -2.241 -1.157 -0.038 RESID 74 (E): -0.625 -0.006 ----- -1.207 -1.499 -0.428 RESID 75 (E): 3.101 0.050 ----- -0.838 -1.427 -0.104 RESID 76 (A): 0.527 -0.195 ----- 0.050 -1.115 -0.116 RESID 77 (V): 0.220 0.143 ----- -1.137 0.592 -0.440 RESID 78 (A): 4.492 -0.019 ----- -0.703 -0.166 0.321 RESID 79 (K): -0.762 -0.050 ----- -0.989 0.525 -0.515 RESID 80 (M): 0.743 -0.207 ----- 1.546 -0.855 -0.209 RESID 81 (T): 0.995 -0.128 ----- 0.890 0.239 1.079 RESID 82 (P): ----- -0.156 ----- 0.357 -0.203 ----- RESID 83 (E): -3.875 -0.099 ----- 0.305 0.299 0.111 RESID 84 (A): 1.743 0.027 ----- 0.038 0.489 -0.501 RESID 85 (K): 0.339 -0.212 ----- 0.946 0.683 0.807 RESID 86 (K): 1.455 -0.056 ----- -0.083 0.065 0.199 RESID 87 (A): -0.961 0.009 ----- -0.444 0.304 -0.715 RESID 88 (D): -2.203 -0.208 ----- -0.681 0.737 0.246 RESID 89 (A): -1.489 -0.263 ----- 0.257 -0.531 -0.248 RESID 90 (E): -1.372 -0.018 ----- -0.758 -1.154 -0.329 RESID 91 (L): 0.473 -0.067 ----- 0.115 -0.393 0.264 RESID 92 (S): 2.589 -0.194 ----- -0.055 -0.425 0.330 RESID 93 (K): -0.395 -0.246 ----- -0.119 0.081 -0.542 RESID 94 (I): -2.267 -0.359 ----- 0.747 0.017 -0.924 RESID 95 (A): -1.014 -0.231 ----- 0.818 -0.255 0.059 RESID 96 (E): -1.764 0.078 ----- -3.323 -2.124 -0.159 RESID 97 (D): 2.880 -0.451 ----- 0.713 -2.497 -0.095 RESID 98 (D): 0.693 0.189 ----- -0.902 -1.748 -0.229 RESID 99 (S): 2.070 0.010 ----- 0.289 0.415 0.676 RESID 100 (L): -3.517 0.421 ----- -1.896 5.372 -0.276 RESID 101 (N): -0.980 0.001 ----- -1.665 -0.796 0.627 RESID 102 (G): -2.459 ----- ----- 2.413 ----- -0.216 RESID 103 (I): 1.260 -0.013 ----- 2.303 1.049 -0.616 RESID 104 (Q): 1.701 0.105 ----- -1.256 -0.104 -0.315 RESID 105 (K): -1.186 -0.380 ----- 1.067 1.557 0.763 RESID 106 (A): ----- -0.198 ----- -3.371 1.533 ----- RESID 107 (Q): -1.380 0.333 ----- -4.061 0.179 0.190 RESID 108 (K): 0.765 -0.010 ----- -0.323 0.459 0.025 RESID 109 (I): 1.701 -0.195 ----- 1.857 1.564 0.538 RESID 110 (Q): -0.387 -0.057 ----- -0.409 -0.258 -0.406 RESID 111 (A): -2.241 -0.063 ----- -0.289 -0.607 -0.465 RESID 112 (I): 3.023 -0.146 ----- -0.098 0.480 -0.551 RESID 113 (Y): -0.992 -0.265 ----- 0.570 -0.031 0.228 RESID 114 (K): -2.958 -0.023 ----- 1.073 1.057 -0.240 RESID 115 (T): -7.611 0.235 ----- -1.278 1.365 -0.019 RESID 116 (L): -0.431 0.395 ----- -1.838 0.542 0.017 RESID 117 (P): ----- 0.030 ----- -0.355 -0.167 ----- RESID 118 (Q): 4.869 -0.364 ----- ----- 0.386 0.194 RESID 119 (S): -2.063 -0.298 ----- -1.034 -1.058 0.304 RESID 120 (V): 2.929 0.127 ----- -0.611 0.531 -0.619 RESID 121 (K): -0.241 -0.226 ----- 1.126 -0.002 -0.232 RESID 122 (D): -1.973 -0.111 ----- -0.423 -1.376 0.169 RESID 123 (E): -0.243 -0.119 ----- 0.807 1.310 -0.495 RESID 124 (L): 2.965 -0.595 ----- 0.411 -0.575 -0.114 RESID 125 (E): -2.684 -0.028 ----- -0.921 -0.629 -0.051 RESID 126 (K): 0.284 -0.038 ----- 0.099 -0.481 -0.100 RESID 127 (G): -1.233 ----- ----- -0.879 ----- -0.327 RESID 128 (I): -0.424 -0.221 ----- 2.022 2.187 -0.623 RESID 129 (G): -1.161 ----- ----- -0.301 ----- -0.282 RESID 130 (P): ----- -0.217 ----- 0.293 -1.317 ----- RESID 131 (A): 0.001 -0.461 ----- 0.202 -0.027 -0.266 RESID 132 (V): -2.611 -0.145 ----- -0.566 -1.862 -0.140 RESID 133 (P): ----- -0.319 ----- 0.655 -0.499 ----- DATA CS_STAT_INFO N RMS: 2.561 ppm Count: 118 Average Difference: 0.212 +/- 2.563 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 135 Average Difference: 0.061 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.176 ppm Count: 128 Average Difference: 0.176 +/- 1.167 ppm DATA CS_STAT_INFO CB RMS: 1.119 ppm Count: 123 Average Difference: 0.231 +/- 1.099 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 119 Average Difference: 0.111 +/- 0.523 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.560 4.560 4.803 -0.243 RESID 2 (D): CA 53.200 53.200 53.815 -0.615 RESID 2 (D): CB 39.400 39.400 40.725 -1.325 RESID 2 (D): H 8.195 8.195 8.481 -0.286 RESID 3 (T): N 116.354 116.354 113.502 2.852 RESID 3 (T): HA 4.304 4.304 4.758 -0.454 RESID 3 (T): CA 59.975 59.975 58.748 1.227 RESID 3 (T): CB 69.280 69.280 70.475 -1.195 RESID 3 (T): H 7.870 7.870 7.690 0.180 RESID 4 (P): HA 4.481 4.481 4.740 -0.259 RESID 4 (P): CA 61.363 61.363 61.900 -0.537 RESID 4 (P): CB 29.998 29.998 31.154 -1.155 RESID 8 (P): HA 4.116 4.116 3.995 0.121 RESID 8 (P): CA 65.392 65.392 61.920 3.472 RESID 8 (P): CB 31.976 31.976 31.688 0.288 RESID 9 (F): N 109.414 109.414 120.711 -11.297 RESID 9 (F): HA 4.486 4.486 3.587 0.899 RESID 9 (F): CA 57.754 57.754 60.042 -2.288 RESID 9 (F): CB 37.396 37.396 39.390 -1.994 RESID 9 (F): H 6.203 6.203 8.424 -2.221 RESID 10 (L): N 117.913 117.913 111.210 6.703 RESID 10 (L): HA 4.295 4.295 4.911 -0.616 RESID 10 (L): CA 52.749 52.749 52.347 0.402 RESID 10 (L): CB 42.361 42.361 39.802 2.559 RESID 10 (L): H 6.980 6.980 7.503 -0.523 RESID 11 (A): N 123.765 123.765 123.853 -0.088 RESID 11 (A): HA 3.865 3.865 4.010 -0.145 RESID 11 (A): CA 54.417 54.417 53.852 0.565 RESID 11 (A): CB 17.938 17.938 18.696 -0.758 RESID 11 (A): H 6.998 6.998 7.718 -0.720 RESID 12 (G): N 112.408 112.408 110.054 2.354 RESID 12 (G): CA 45.234 45.234 44.825 0.409 RESID 12 (G): H 8.746 8.746 8.449 0.297 RESID 13 (A): N 123.861 123.861 125.131 -1.270 RESID 13 (A): HA 4.579 4.579 5.153 -0.574 RESID 13 (A): CA 50.797 50.797 50.343 0.455 RESID 13 (A): CB 18.003 18.003 19.003 -1.000 RESID 13 (A): H 7.904 7.904 7.678 0.226 RESID 14 (P): HA 4.487 4.487 4.623 -0.136 RESID 14 (P): CA 62.432 62.432 62.135 0.298 RESID 14 (P): CB 32.436 32.436 32.448 -0.012 RESID 15 (Q): N 121.929 121.929 119.016 2.913 RESID 15 (Q): HA 3.934 3.934 3.973 -0.039 RESID 15 (Q): CA 59.199 59.199 60.195 -0.996 RESID 15 (Q): CB 28.505 28.505 28.098 0.407 RESID 15 (Q): H 8.878 8.878 8.819 0.059 RESID 16 (D): N 115.696 115.696 119.073 -3.377 RESID 16 (D): HA 4.284 4.284 4.458 -0.174 RESID 16 (D): CA 56.587 56.587 57.371 -0.784 RESID 16 (D): CB 38.294 38.294 40.330 -2.036 RESID 16 (D): H 8.952 8.952 8.706 0.246 RESID 17 (V): N 123.529 123.529 120.021 3.508 RESID 17 (V): HA 3.876 3.876 3.862 0.014 RESID 17 (V): CA 65.943 65.943 65.679 0.264 RESID 17 (V): CB 31.636 31.636 32.320 -0.684 RESID 17 (V): H 7.339 7.339 7.737 -0.398 RESID 18 (V): N 119.813 119.813 121.107 -1.294 RESID 18 (V): HA 3.311 3.311 3.612 -0.301 RESID 18 (V): CA 67.455 67.455 67.009 0.446 RESID 18 (V): CB 31.677 31.677 31.370 0.307 RESID 18 (V): H 7.319 7.319 8.209 -0.890 RESID 19 (K): N 117.257 117.257 120.231 -2.974 RESID 19 (K): HA 4.031 4.031 4.191 -0.160 RESID 19 (K): CA 59.735 59.735 59.188 0.548 RESID 19 (K): CB 32.444 32.444 31.762 0.683 RESID 19 (K): H 8.527 8.527 8.340 0.187 RESID 20 (A): N 120.943 120.943 121.876 -0.933 RESID 20 (A): HA 3.961 3.961 3.985 -0.024 RESID 20 (A): CA 55.018 55.018 54.935 0.083 RESID 20 (A): CB 18.176 18.176 17.818 0.358 RESID 20 (A): H 7.436 7.436 7.453 -0.017 RESID 21 (F): N 121.447 121.447 119.763 1.684 RESID 21 (F): HA 2.814 2.814 4.016 -1.202 RESID 21 (F): CA 60.563 60.563 61.519 -0.956 RESID 21 (F): CB 37.747 37.747 38.999 -1.252 RESID 21 (F): H 7.709 7.709 8.448 -0.739 RESID 22 (F): N 115.993 115.993 118.811 -2.818 RESID 22 (F): HA 3.760 3.760 3.677 0.083 RESID 22 (F): CA 62.463 62.463 61.373 1.090 RESID 22 (F): CB 38.280 38.280 38.680 -0.400 RESID 22 (F): H 7.500 7.500 8.676 -1.176 RESID 23 (E): N 120.666 120.666 119.773 0.893 RESID 23 (E): HA 3.940 3.940 3.975 -0.035 RESID 23 (E): CA 58.700 58.700 59.663 -0.963 RESID 23 (E): CB 28.070 28.070 29.695 -1.625 RESID 23 (E): H 8.306 8.306 8.284 0.022 RESID 24 (L): N 124.143 124.143 121.765 2.378 RESID 24 (L): HA 3.725 3.725 3.947 -0.222 RESID 24 (L): CA 58.092 58.092 57.606 0.486 RESID 24 (L): CB 40.996 40.996 41.842 -0.846 RESID 24 (L): H 7.479 7.479 7.857 -0.378 RESID 25 (L): N 116.878 116.878 118.921 -2.043 RESID 25 (L): HA 3.522 3.522 3.769 -0.247 RESID 25 (L): CA 57.826 57.826 57.520 0.306 RESID 25 (L): CB 41.024 41.024 40.772 0.252 RESID 25 (L): H 7.347 7.347 8.168 -0.821 RESID 26 (K): N 118.460 118.460 116.030 2.430 RESID 26 (K): HA 3.961 3.961 4.009 -0.048 RESID 26 (K): CA 58.700 58.700 58.943 -0.243 RESID 26 (K): CB 32.151 32.151 32.146 0.005 RESID 26 (K): H 7.528 7.528 7.959 -0.431 RESID 27 (K): N 121.136 121.136 119.338 1.798 RESID 27 (K): HA 3.964 3.964 4.086 -0.122 RESID 27 (K): CA 58.842 58.842 58.885 -0.043 RESID 27 (K): CB 31.953 31.953 32.586 -0.633 RESID 27 (K): H 8.122 8.122 7.457 0.665 RESID 28 (D): N 116.768 116.768 117.121 -0.353 RESID 28 (D): HA 4.622 4.622 4.822 -0.200 RESID 28 (D): CA 52.540 52.540 54.199 -1.659 RESID 28 (D): CB 37.756 37.756 40.302 -2.546 RESID 28 (D): H 7.786 7.786 7.974 -0.188 RESID 29 (E): N 119.405 119.405 119.481 -0.076 RESID 29 (E): HA 4.052 4.052 4.012 0.040 RESID 29 (E): CA 59.400 59.400 58.615 0.785 RESID 29 (E): CB 28.547 28.547 28.706 -0.158 RESID 29 (E): H 7.231 7.231 7.701 -0.470 RESID 30 (T): N 105.811 105.811 112.788 -6.977 RESID 30 (T): HA 4.421 4.421 4.174 0.247 RESID 30 (T): CA 61.089 61.089 63.132 -2.043 RESID 30 (T): CB 68.781 68.781 69.074 -0.293 RESID 30 (T): H 7.894 7.894 8.071 -0.177 RESID 31 (K): N 122.194 122.194 121.975 0.219 RESID 31 (K): HA 4.485 4.485 4.285 0.200 RESID 31 (K): CA 56.190 56.190 55.728 0.462 RESID 31 (K): CB 34.060 34.060 32.798 1.262 RESID 31 (K): H 7.650 7.650 7.587 0.063 RESID 32 (T): N 109.072 109.072 118.065 -8.993 RESID 32 (T): HA 4.233 4.233 4.259 -0.026 RESID 32 (T): CA 60.798 60.798 61.781 -0.983 RESID 32 (T): CB 70.446 70.446 69.710 0.736 RESID 32 (T): H 7.787 7.787 8.409 -0.622 RESID 33 (D): N 120.385 120.385 122.661 -2.276 RESID 33 (D): HA 4.594 4.594 4.337 0.257 RESID 33 (D): CA 58.770 58.770 59.475 -0.705 RESID 33 (D): CB 37.192 37.192 38.878 -1.686 RESID 33 (D): H 9.280 9.280 8.872 0.408 RESID 34 (P): HA 4.268 4.268 4.265 0.003 RESID 34 (P): CA 65.956 65.956 65.930 0.026 RESID 34 (P): CB 31.185 31.185 31.404 -0.219 RESID 35 (E): N 116.576 116.576 118.101 -1.525 RESID 35 (E): HA 3.936 3.936 4.041 -0.105 RESID 35 (E): CA 58.500 58.500 59.728 -1.228 RESID 35 (E): CB 29.201 29.201 28.828 0.373 RESID 35 (E): H 7.019 7.019 7.646 -0.627 RESID 36 (I): N 122.127 122.127 120.238 1.889 RESID 36 (I): HA 3.606 3.606 3.576 0.030 RESID 36 (I): CA 65.649 65.649 65.395 0.254 RESID 36 (I): CB 38.181 38.181 37.753 0.428 RESID 36 (I): H 8.369 8.369 8.203 0.166 RESID 37 (E): N 117.968 117.968 119.227 -1.259 RESID 37 (E): HA 3.924 3.924 3.510 0.414 RESID 37 (E): CA 59.520 59.520 59.482 0.038 RESID 37 (E): CB 28.326 28.326 28.740 -0.414 RESID 37 (E): H 8.353 8.353 8.130 0.223 RESID 38 (K): N 118.828 118.828 119.310 -0.482 RESID 38 (K): HA 4.094 4.094 3.694 0.400 RESID 38 (K): CA 59.700 59.700 59.802 -0.102 RESID 38 (K): CB 32.180 32.180 32.176 0.004 RESID 38 (K): H 7.520 7.520 7.684 -0.165 RESID 39 (D): N 120.922 120.922 119.568 1.354 RESID 39 (D): HA 4.447 4.447 4.376 0.071 RESID 39 (D): CA 56.500 56.500 57.398 -0.898 RESID 39 (D): CB 38.908 38.908 40.606 -1.698 RESID 39 (D): H 7.848 7.848 7.594 0.254 RESID 40 (L): N 123.185 123.185 120.118 3.067 RESID 40 (L): HA 4.148 4.148 4.233 -0.085 RESID 40 (L): CA 58.298 58.298 58.388 -0.090 RESID 40 (L): CB 42.370 42.370 41.350 1.020 RESID 40 (L): H 8.976 8.976 8.055 0.921 RESID 41 (D): N 119.246 119.246 118.920 0.326 RESID 41 (D): HA 4.227 4.227 4.008 0.219 RESID 41 (D): CA 56.998 56.998 57.022 -0.024 RESID 41 (D): CB 39.586 39.586 40.333 -0.747 RESID 41 (D): H 8.611 8.611 7.831 0.780 RESID 42 (A): N 119.387 119.387 121.838 -2.451 RESID 42 (A): HA 4.066 4.066 4.047 0.019 RESID 42 (A): CA 54.622 54.622 55.075 -0.453 RESID 42 (A): CB 18.006 18.006 18.126 -0.120 RESID 42 (A): H 7.614 7.614 7.689 -0.075 RESID 43 (W): N 120.382 120.382 116.135 4.247 RESID 43 (W): HA 4.227 4.227 4.470 -0.243 RESID 43 (W): CA 61.613 61.613 57.536 4.077 RESID 43 (W): CB 28.230 28.230 29.101 -0.871 RESID 43 (W): H 8.121 8.121 7.456 0.665 RESID 44 (V): N 120.028 120.028 122.765 -2.737 RESID 44 (V): HA 2.863 2.863 2.788 0.075 RESID 44 (V): CA 65.694 65.694 65.573 0.121 RESID 44 (V): CB 30.825 30.825 30.236 0.589 RESID 44 (V): H 9.040 9.040 7.521 1.519 RESID 45 (D): N 118.438 118.438 119.744 -1.306 RESID 45 (D): HA 4.319 4.319 4.405 -0.086 RESID 45 (D): CA 56.000 56.000 56.366 -0.366 RESID 45 (D): CB 38.500 38.500 40.885 -2.385 RESID 45 (D): H 7.485 7.485 8.102 -0.617 RESID 46 (T): N 110.299 110.299 113.080 -2.781 RESID 46 (T): HA 4.180 4.180 4.313 -0.133 RESID 46 (T): CA 63.252 63.252 62.754 0.498 RESID 46 (T): CB 70.112 70.112 69.632 0.480 RESID 46 (T): H 7.580 7.580 7.638 -0.058 RESID 47 (L): N 120.158 120.158 122.401 -2.243 RESID 47 (L): HA 3.838 3.838 4.155 -0.317 RESID 47 (L): CA 55.604 55.604 56.360 -0.756 RESID 47 (L): CB 43.115 43.115 42.395 0.720 RESID 47 (L): H 7.022 7.022 7.682 -0.660 RESID 48 (G): N 104.927 104.927 106.297 -1.370 RESID 48 (G): CA 44.500 44.500 44.762 -0.262 RESID 48 (G): H 7.667 7.667 8.238 -0.571 RESID 49 (G): N 108.141 108.141 110.672 -2.531 RESID 49 (G): CA 46.819 46.819 44.890 1.929 RESID 49 (G): H 8.533 8.533 7.924 0.609 RESID 50 (D): N 122.133 122.133 120.711 1.422 RESID 50 (D): HA 4.821 4.821 4.284 0.537 RESID 50 (D): CA 52.962 52.962 55.928 -2.966 RESID 50 (D): CB 39.400 39.400 40.619 -1.219 RESID 50 (D): H 8.335 8.335 8.507 -0.172 RESID 51 (Y): N 116.727 116.727 119.117 -2.390 RESID 51 (Y): HA 4.026 4.026 3.727 0.299 RESID 51 (Y): CA 62.982 62.982 59.413 3.569 RESID 51 (Y): CB 38.425 38.425 36.926 1.499 RESID 51 (Y): H 7.307 7.307 7.759 -0.452 RESID 52 (K): N 119.945 119.945 118.865 1.080 RESID 52 (K): HA 3.881 3.881 3.484 0.397 RESID 52 (K): CA 60.138 60.138 59.414 0.724 RESID 52 (K): CB 32.016 32.016 31.553 0.463 RESID 52 (K): H 8.370 8.370 7.868 0.502 RESID 53 (A): N 121.977 121.977 121.366 0.611 RESID 53 (A): HA 4.098 4.098 4.130 -0.032 RESID 53 (A): CA 55.203 55.203 54.760 0.443 RESID 53 (A): CB 17.795 17.795 17.915 -0.120 RESID 53 (A): H 7.913 7.913 7.634 0.279 RESID 54 (K): N 117.600 117.600 119.861 -2.261 RESID 54 (K): HA 4.075 4.075 3.709 0.366 RESID 54 (K): CA 59.428 59.428 59.079 0.349 RESID 54 (K): CB 33.451 33.451 31.865 1.586 RESID 54 (K): H 7.963 7.963 7.130 0.833 RESID 55 (F): N 123.083 123.083 117.537 5.546 RESID 55 (F): HA 3.917 3.917 4.018 -0.101 RESID 55 (F): CA 60.008 60.008 59.119 0.889 RESID 55 (F): CB 39.665 39.665 37.677 1.988 RESID 55 (F): H 8.967 8.967 7.630 1.337 RESID 56 (E): N 118.603 118.603 119.596 -0.993 RESID 56 (E): HA 3.705 3.705 4.026 -0.321 RESID 56 (E): CA 58.898 58.898 59.746 -0.848 RESID 56 (E): CB 27.915 27.915 29.206 -1.291 RESID 56 (E): H 8.514 8.514 8.163 0.351 RESID 57 (T): N 117.055 117.055 115.935 1.120 RESID 57 (T): HA 3.803 3.803 4.106 -0.303 RESID 57 (T): CA 66.912 66.912 65.669 1.243 RESID 57 (T): CB 68.800 68.800 68.609 0.191 RESID 57 (T): H 7.997 7.997 7.741 0.256 RESID 58 (F): N 123.608 123.608 121.774 1.834 RESID 58 (F): HA 4.310 4.310 4.364 -0.054 RESID 58 (F): CA 60.800 60.800 61.188 -0.388 RESID 58 (F): CB 38.994 38.994 38.319 0.675 RESID 58 (F): H 7.898 7.898 8.708 -0.810 RESID 59 (K): N 119.410 119.410 119.693 -0.283 RESID 59 (K): HA 3.411 3.411 4.016 -0.605 RESID 59 (K): CA 59.959 59.959 60.534 -0.575 RESID 59 (K): CB 31.609 31.609 32.241 -0.632 RESID 59 (K): H 8.337 8.337 8.653 -0.316 RESID 60 (K): N 119.497 119.497 118.530 0.967 RESID 60 (K): HA 3.837 3.837 4.009 -0.172 RESID 60 (K): CA 59.698 59.698 59.386 0.312 RESID 60 (K): CB 32.297 32.297 32.087 0.210 RESID 60 (K): H 7.612 7.612 7.699 -0.087 RESID 61 (E): N 120.540 120.540 120.668 -0.128 RESID 61 (E): HA 3.998 3.998 4.019 -0.021 RESID 61 (E): CA 58.700 58.700 59.485 -0.785 RESID 61 (E): CB 28.053 28.053 29.577 -1.524 RESID 61 (E): H 8.071 8.071 8.184 -0.113 RESID 62 (M): N 121.290 121.290 119.986 1.304 RESID 62 (M): HA 4.097 4.097 4.143 -0.046 RESID 62 (M): CA 57.200 57.200 58.394 -1.194 RESID 62 (M): CB 31.803 31.803 32.392 -0.589 RESID 62 (M): H 8.133 8.133 8.538 -0.405 RESID 63 (K): N 120.378 120.378 118.664 1.714 RESID 63 (K): HA 3.945 3.945 3.990 -0.045 RESID 63 (K): CA 59.000 59.000 59.691 -0.691 RESID 63 (K): CB 32.010 32.010 32.155 -0.145 RESID 63 (K): H 7.842 7.842 8.343 -0.501 RESID 64 (A): N 122.025 122.025 122.411 -0.386 RESID 64 (A): HA 4.140 4.140 4.158 -0.018 RESID 64 (A): CA 54.860 54.860 55.117 -0.257 RESID 64 (A): CB 17.803 17.803 18.221 -0.418 RESID 64 (A): H 7.664 7.664 8.133 -0.469 RESID 65 (K): N 119.948 119.948 119.791 0.157 RESID 65 (K): HA 3.999 3.999 3.999 -0.000 RESID 65 (K): CA 58.722 58.722 59.412 -0.690 RESID 65 (K): CB 31.998 31.998 32.321 -0.323 RESID 65 (K): H 7.982 7.982 8.223 -0.241 RESID 66 (E): N 118.632 118.632 119.073 -0.441 RESID 66 (E): HA 4.034 4.034 4.004 0.030 RESID 66 (E): CA 58.922 58.922 59.760 -0.838 RESID 66 (E): CB 27.846 27.846 29.580 -1.734 RESID 66 (E): H 8.261 8.261 8.310 -0.049 RESID 67 (A): HA 4.181 4.181 3.968 0.213 RESID 67 (A): CA 54.887 54.887 55.388 -0.501 RESID 67 (A): CB 17.858 17.858 18.157 -0.299 RESID 68 (E): N 119.398 119.398 119.415 -0.017 RESID 68 (E): HA 3.911 3.911 3.997 -0.086 RESID 68 (E): CA 58.632 58.632 59.416 -0.784 RESID 68 (E): CB 28.262 28.262 29.818 -1.556 RESID 68 (E): H 7.829 7.829 7.962 -0.133 RESID 69 (L): N 119.871 119.871 120.844 -0.973 RESID 69 (L): HA 4.038 4.038 3.962 0.076 RESID 69 (L): CA 58.087 58.087 58.341 -0.254 RESID 69 (L): CB 41.580 41.580 41.796 -0.216 RESID 69 (L): H 8.428 8.428 8.275 0.153 RESID 70 (A): N 122.464 122.464 121.342 1.122 RESID 70 (A): HA 4.160 4.160 4.003 0.157 RESID 70 (A): CA 54.831 54.831 55.193 -0.362 RESID 70 (A): CB 18.000 18.000 18.166 -0.166 RESID 70 (A): H 8.091 8.091 8.439 -0.348 RESID 71 (K): N 119.708 119.708 120.122 -0.414 RESID 71 (K): HA 4.087 4.087 4.026 0.061 RESID 71 (K): CA 58.836 58.836 59.259 -0.423 RESID 71 (K): CB 31.610 31.610 32.390 -0.780 RESID 71 (K): H 7.674 7.674 8.191 -0.517 RESID 72 (A): N 122.287 122.287 121.547 0.740 RESID 72 (A): HA 4.131 4.131 3.990 0.141 RESID 72 (A): CA 54.745 54.745 55.371 -0.626 RESID 72 (A): CB 17.735 17.735 18.169 -0.433 RESID 72 (A): H 7.902 7.902 8.083 -0.181 RESID 73 (H): N 118.207 118.207 118.701 -0.494 RESID 73 (H): HA 4.393 4.393 4.200 0.193 RESID 73 (H): CA 58.011 58.011 60.452 -2.441 RESID 73 (H): CB 28.480 28.480 30.083 -1.603 RESID 73 (H): H 8.458 8.458 8.603 -0.145 RESID 74 (E): N 119.264 119.264 119.673 -0.409 RESID 74 (E): HA 3.906 3.906 3.944 -0.038 RESID 74 (E): CA 58.828 58.828 60.080 -1.252 RESID 74 (E): CB 27.939 27.939 29.515 -1.576 RESID 74 (E): H 8.226 8.226 8.792 -0.566 RESID 75 (E): N 122.303 122.303 119.166 3.137 RESID 75 (E): HA 4.083 4.083 4.048 0.035 RESID 75 (E): CA 58.251 58.251 59.032 -0.781 RESID 75 (E): CB 28.219 28.219 29.678 -1.459 RESID 75 (E): H 7.919 7.919 7.959 -0.040 RESID 76 (A): N 121.624 121.624 121.328 0.296 RESID 76 (A): HA 3.997 3.997 4.131 -0.134 RESID 76 (A): CA 54.697 54.697 54.797 -0.100 RESID 76 (A): CB 17.587 17.587 18.622 -1.035 RESID 76 (A): H 7.671 7.671 7.792 -0.121 RESID 77 (V): N 119.173 119.173 118.966 0.207 RESID 77 (V): HA 3.804 3.804 3.710 0.094 RESID 77 (V): CA 64.432 64.432 65.207 -0.775 RESID 77 (V): CB 32.372 32.372 30.901 1.470 RESID 77 (V): H 8.045 8.045 8.379 -0.334 RESID 78 (A): N 126.902 126.902 121.861 5.041 RESID 78 (A): HA 4.044 4.044 4.132 -0.088 RESID 78 (A): CA 54.153 54.153 54.596 -0.443 RESID 78 (A): CB 18.323 18.323 18.690 -0.367 RESID 78 (A): H 8.138 8.138 8.003 0.135 RESID 79 (K): N 114.908 114.908 115.348 -0.440 RESID 79 (K): HA 4.313 4.313 4.414 -0.101 RESID 79 (K): CA 55.600 55.600 56.555 -0.955 RESID 79 (K): CB 32.718 32.718 32.865 -0.147 RESID 79 (K): H 7.198 7.198 7.603 -0.405 RESID 80 (M): N 120.096 120.096 121.599 -1.503 RESID 80 (M): HA 4.418 4.418 4.456 -0.038 RESID 80 (M): CA 56.500 56.500 57.169 -0.669 RESID 80 (M): CB 33.887 33.887 34.191 -0.304 RESID 80 (M): H 7.541 7.541 8.332 -0.791 RESID 81 (T): N 113.534 113.534 111.466 2.068 RESID 81 (T): HA 4.346 4.346 4.867 -0.521 RESID 81 (T): CA 61.327 61.327 58.813 2.514 RESID 81 (T): CB 68.579 68.579 70.200 -1.621 RESID 81 (T): H 9.290 9.290 7.802 1.488 RESID 82 (P): HA 4.052 4.052 4.316 -0.264 RESID 82 (P): CA 65.940 65.940 65.251 0.689 RESID 82 (P): CB 31.828 31.828 31.913 -0.085 RESID 83 (E): N 116.084 116.084 119.333 -3.249 RESID 83 (E): HA 3.967 3.967 4.157 -0.190 RESID 83 (E): CA 59.600 59.600 58.977 0.623 RESID 83 (E): CB 28.316 28.316 28.424 -0.108 RESID 83 (E): H 8.662 8.662 8.843 -0.181 RESID 84 (A): N 124.175 124.175 122.685 1.490 RESID 84 (A): HA 4.057 4.057 4.057 -0.000 RESID 84 (A): CA 55.000 55.000 54.950 0.050 RESID 84 (A): CB 18.595 18.595 18.098 0.497 RESID 84 (A): H 7.695 7.695 8.357 -0.662 RESID 85 (K): N 118.796 118.796 118.028 0.768 RESID 85 (K): HA 3.760 3.760 3.972 -0.212 RESID 85 (K): CA 60.277 60.277 59.621 0.656 RESID 85 (K): CB 32.764 32.764 32.053 0.711 RESID 85 (K): H 8.529 8.529 7.823 0.706 RESID 86 (K): N 119.995 119.995 118.142 1.853 RESID 86 (K): HA 4.003 4.003 4.058 -0.055 RESID 86 (K): CA 59.200 59.200 59.589 -0.389 RESID 86 (K): CB 32.356 32.356 32.127 0.229 RESID 86 (K): H 7.835 7.835 7.617 0.218 RESID 87 (A): N 121.918 121.918 122.981 -1.063 RESID 87 (A): HA 4.089 4.089 3.952 0.137 RESID 87 (A): CA 54.663 54.663 55.617 -0.954 RESID 87 (A): CB 18.759 18.759 18.136 0.623 RESID 87 (A): H 7.564 7.564 8.121 -0.557 RESID 88 (D): N 116.921 116.921 118.589 -1.668 RESID 88 (D): HA 4.187 4.187 4.422 -0.235 RESID 88 (D): CA 57.581 57.581 57.171 0.410 RESID 88 (D): CB 41.453 41.453 40.992 0.460 RESID 88 (D): H 8.819 8.819 8.429 0.390 RESID 89 (A): N 122.006 122.006 122.951 -0.945 RESID 89 (A): HA 4.066 4.066 4.172 -0.106 RESID 89 (A): CA 55.187 55.187 55.563 -0.376 RESID 89 (A): CB 17.760 17.760 18.352 -0.592 RESID 89 (A): H 7.993 7.993 8.188 -0.195 RESID 90 (E): N 118.271 118.271 119.058 -0.787 RESID 90 (E): HA 4.009 4.009 4.051 -0.042 RESID 90 (E): CA 58.693 58.693 59.575 -0.882 RESID 90 (E): CB 28.499 28.499 29.369 -0.870 RESID 90 (E): H 7.748 7.748 8.152 -0.404 RESID 91 (L): N 120.597 120.597 119.784 0.813 RESID 91 (L): HA 3.963 3.963 4.053 -0.090 RESID 91 (L): CA 58.115 58.115 58.394 -0.279 RESID 91 (L): CB 41.618 41.618 41.812 -0.194 RESID 91 (L): H 8.433 8.433 8.479 -0.046 RESID 92 (S): N 115.986 115.986 114.574 1.412 RESID 92 (S): HA 4.029 4.029 4.218 -0.189 RESID 92 (S): CA 61.657 61.657 61.752 -0.095 RESID 92 (S): CB 62.726 62.726 63.089 -0.363 RESID 92 (S): H 8.553 8.553 8.450 0.103 RESID 93 (K): N 120.638 120.638 121.407 -0.769 RESID 93 (K): HA 3.854 3.854 4.075 -0.221 RESID 93 (K): CA 59.000 59.000 58.852 0.148 RESID 93 (K): CB 32.243 32.243 31.699 0.544 RESID 93 (K): H 7.466 7.466 8.225 -0.759 RESID 94 (I): N 118.236 118.236 120.401 -2.165 RESID 94 (I): HA 3.733 3.733 3.871 -0.138 RESID 94 (I): CA 63.836 63.836 62.507 1.329 RESID 94 (I): CB 38.142 38.142 37.969 0.173 RESID 94 (I): H 7.157 7.157 7.878 -0.721 RESID 95 (A): N 119.817 119.817 119.507 0.310 RESID 95 (A): HA 3.812 3.812 4.101 -0.289 RESID 95 (A): CA 55.322 55.322 54.371 0.951 RESID 95 (A): CB 18.397 18.397 18.876 -0.479 RESID 95 (A): H 7.829 7.829 7.685 0.144 RESID 96 (E): N 113.237 113.237 115.388 -2.151 RESID 96 (E): HA 4.269 4.269 4.368 -0.099 RESID 96 (E): CA 54.700 54.700 56.702 -2.002 RESID 96 (E): CB 28.568 28.568 31.140 -2.572 RESID 96 (E): H 7.550 7.550 7.666 -0.116 RESID 97 (D): N 120.540 120.540 121.728 -1.188 RESID 97 (D): HA 4.432 4.432 4.778 -0.346 RESID 97 (D): CA 54.130 54.130 54.338 -0.208 RESID 97 (D): CB 39.731 39.731 39.652 0.079 RESID 97 (D): H 7.272 7.272 8.163 -0.891 RESID 98 (D): N 125.783 125.783 121.985 3.798 RESID 98 (D): HA 4.657 4.657 4.515 0.142 RESID 98 (D): CA 54.640 54.640 56.245 -1.605 RESID 98 (D): CB 39.220 39.220 40.810 -1.590 RESID 98 (D): H 8.542 8.542 7.994 0.548 RESID 99 (S): N 115.044 115.044 113.556 1.488 RESID 99 (S): HA 4.401 4.401 4.439 -0.038 RESID 99 (S): CA 59.404 59.404 58.778 0.626 RESID 99 (S): CB 64.033 64.033 63.753 0.280 RESID 99 (S): H 8.799 8.799 8.179 0.620 RESID 100 (L): N 121.409 121.409 122.897 -1.488 RESID 100 (L): HA 4.652 4.652 4.368 0.284 RESID 100 (L): CA 52.837 52.837 54.569 -1.732 RESID 100 (L): CB 45.132 45.132 42.634 2.498 RESID 100 (L): H 7.105 7.105 7.559 -0.454 RESID 101 (N): N 121.800 121.800 118.706 3.094 RESID 101 (N): HA 4.701 4.701 4.644 0.057 RESID 101 (N): CA 51.205 51.205 52.805 -1.600 RESID 101 (N): CB 38.435 38.435 38.869 -0.434 RESID 101 (N): H 8.632 8.632 8.237 0.395 RESID 102 (G): N 105.125 105.125 107.358 -2.233 RESID 102 (G): CA 48.004 48.004 44.793 3.211 RESID 102 (G): H 8.687 8.687 8.728 -0.041 RESID 103 (I): N 123.494 123.494 124.023 -0.529 RESID 103 (I): HA 3.824 3.824 3.674 0.150 RESID 103 (I): CA 64.189 64.189 62.388 1.801 RESID 103 (I): CB 38.158 38.158 37.942 0.216 RESID 103 (I): H 7.677 7.677 7.893 -0.216 RESID 104 (Q): N 120.535 120.535 118.379 2.156 RESID 104 (Q): HA 4.018 4.018 3.885 0.133 RESID 104 (Q): CA 58.376 58.376 58.766 -0.390 RESID 104 (Q): CB 28.031 28.031 27.455 0.576 RESID 104 (Q): H 8.428 8.428 8.716 -0.288 RESID 105 (K): N 118.211 118.211 119.916 -1.705 RESID 105 (K): HA 3.615 3.615 3.990 -0.375 RESID 105 (K): CA 60.525 60.525 58.938 1.587 RESID 105 (K): CB 33.527 33.527 31.704 1.823 RESID 105 (K): H 8.563 8.563 8.238 0.325 RESID 106 (A): HA 3.940 3.940 4.151 -0.211 RESID 106 (A): CA 51.537 51.537 54.857 -3.320 RESID 106 (A): CB 19.300 19.300 17.812 1.488 RESID 107 (Q): N 117.717 117.717 118.423 -0.706 RESID 107 (Q): HA 4.556 4.556 3.989 0.567 RESID 107 (Q): CA 55.000 55.000 58.670 -3.671 RESID 107 (Q): CB 28.769 28.769 28.170 0.599 RESID 107 (Q): H 8.666 8.666 8.430 0.236 RESID 108 (K): N 120.998 120.998 120.294 0.704 RESID 108 (K): HA 3.994 3.994 3.993 0.001 RESID 108 (K): CA 59.519 59.519 59.786 -0.267 RESID 108 (K): CB 32.635 32.635 32.312 0.322 RESID 108 (K): H 8.065 8.065 7.868 0.197 RESID 109 (I): N 120.913 120.913 119.878 1.035 RESID 109 (I): HA 3.493 3.493 3.692 -0.199 RESID 109 (I): CA 65.669 65.669 64.628 1.041 RESID 109 (I): CB 38.153 38.153 36.627 1.526 RESID 109 (I): H 8.560 8.560 8.286 0.274 RESID 110 (Q): N 118.820 118.820 118.774 0.046 RESID 110 (Q): HA 3.993 3.993 4.088 -0.095 RESID 110 (Q): CA 58.900 58.900 58.874 0.026 RESID 110 (Q): CB 28.128 28.128 28.183 -0.055 RESID 110 (Q): H 8.130 8.130 8.282 -0.152 RESID 111 (A): N 120.358 120.358 122.215 -1.857 RESID 111 (A): HA 4.031 4.031 4.081 -0.050 RESID 111 (A): CA 54.800 54.800 55.117 -0.317 RESID 111 (A): CB 17.970 17.970 18.485 -0.515 RESID 111 (A): H 7.655 7.655 8.290 -0.635 RESID 112 (I): N 117.936 117.936 115.945 1.991 RESID 112 (I): HA 3.730 3.730 3.802 -0.072 RESID 112 (I): CA 63.853 63.853 64.121 -0.268 RESID 112 (I): CB 38.161 38.161 37.670 0.491 RESID 112 (I): H 7.486 7.486 8.116 -0.630 RESID 113 (Y): N 121.429 121.429 122.371 -0.942 RESID 113 (Y): HA 3.887 3.887 4.090 -0.203 RESID 113 (Y): CA 62.354 62.354 61.830 0.524 RESID 113 (Y): CB 38.513 38.513 38.390 0.123 RESID 113 (Y): H 8.601 8.601 8.471 0.130 RESID 114 (K): N 115.456 115.456 117.605 -2.149 RESID 114 (K): HA 4.048 4.048 3.994 0.054 RESID 114 (K): CA 58.800 58.800 58.650 0.150 RESID 114 (K): CB 32.601 32.601 32.572 0.029 RESID 114 (K): H 7.882 7.882 8.144 -0.262 RESID 115 (T): N 106.935 106.935 112.233 -5.298 RESID 115 (T): HA 4.338 4.338 4.320 0.018 RESID 115 (T): CA 61.624 61.624 61.796 -0.172 RESID 115 (T): CB 70.127 70.127 69.120 1.008 RESID 115 (T): H 7.450 7.450 7.602 -0.152 RESID 116 (L): N 123.049 123.049 125.663 -2.614 RESID 116 (L): HA 4.498 4.498 4.796 -0.298 RESID 116 (L): CA 52.733 52.733 51.862 0.871 RESID 116 (L): CB 41.762 41.762 41.860 -0.098 RESID 116 (L): H 7.238 7.238 7.384 -0.146 RESID 117 (P): HA 4.482 4.482 4.637 -0.155 RESID 117 (P): CA 62.190 62.190 62.208 -0.018 RESID 117 (P): CB 32.454 32.454 32.954 -0.500 RESID 118 (Q): N 124.699 124.699 119.454 5.245 RESID 118 (Q): HA 3.599 3.599 3.940 -0.341 RESID 118 (Q): CB 28.200 28.200 28.260 -0.060 RESID 118 (Q): H 8.997 8.997 8.813 0.184 RESID 119 (S): N 112.132 112.132 116.074 -3.942 RESID 119 (S): HA 3.870 3.870 4.217 -0.347 RESID 119 (S): CA 61.300 61.300 61.459 -0.159 RESID 119 (S): CB 61.791 61.791 62.669 -0.878 RESID 119 (S): H 8.756 8.756 8.483 0.273 RESID 120 (V): N 123.339 123.339 122.837 0.502 RESID 120 (V): HA 3.823 3.823 3.849 -0.026 RESID 120 (V): CA 65.403 65.403 65.002 0.401 RESID 120 (V): CB 31.735 31.735 31.226 0.510 RESID 120 (V): H 6.866 6.866 7.573 -0.707 RESID 121 (K): N 120.053 120.053 120.459 -0.406 RESID 121 (K): HA 3.655 3.655 3.928 -0.273 RESID 121 (K): CA 61.064 61.064 60.618 0.446 RESID 121 (K): CB 31.951 31.951 32.223 -0.272 RESID 121 (K): H 7.805 7.805 7.975 -0.170 RESID 122 (D): N 117.269 117.269 118.651 -1.382 RESID 122 (D): HA 4.295 4.295 4.402 -0.107 RESID 122 (D): CA 56.694 56.694 57.595 -0.901 RESID 122 (D): CB 39.047 39.047 41.187 -2.140 RESID 122 (D): H 8.520 8.520 8.222 0.298 RESID 123 (E): N 119.790 119.790 119.134 0.656 RESID 123 (E): HA 3.988 3.988 4.102 -0.114 RESID 123 (E): CA 59.663 59.663 58.897 0.766 RESID 123 (E): CB 30.790 30.790 29.774 1.016 RESID 123 (E): H 7.499 7.499 8.119 -0.620 RESID 124 (L): N 118.211 118.211 117.329 0.882 RESID 124 (L): HA 3.993 3.993 4.542 -0.549 RESID 124 (L): CA 57.210 57.210 56.637 0.573 RESID 124 (L): CB 41.597 41.597 42.183 -0.586 RESID 124 (L): H 8.020 8.020 8.097 -0.077 RESID 125 (E): N 117.899 117.899 120.457 -2.558 RESID 125 (E): HA 4.018 4.018 4.027 -0.009 RESID 125 (E): CA 57.727 57.727 58.797 -1.069 RESID 125 (E): CB 28.412 28.412 29.283 -0.871 RESID 125 (E): H 8.060 8.060 8.164 -0.104 RESID 126 (K): N 118.123 118.123 117.305 0.818 RESID 126 (K): HA 4.101 4.101 4.187 -0.086 RESID 126 (K): CA 57.453 57.453 56.901 0.552 RESID 126 (K): CB 32.551 32.551 32.632 -0.081 RESID 126 (K): H 7.657 7.657 7.886 -0.229 RESID 127 (G): N 106.728 106.728 108.752 -2.024 RESID 127 (G): CA 45.447 45.447 46.126 -0.679 RESID 127 (G): H 7.880 7.880 8.197 -0.317 RESID 128 (I): N 117.946 117.946 118.518 -0.572 RESID 128 (I): HA 4.106 4.106 4.300 -0.194 RESID 128 (I): CA 61.075 61.075 59.354 1.721 RESID 128 (I): CB 38.968 38.968 36.861 2.107 RESID 128 (I): H 7.816 7.816 8.204 -0.388 RESID 129 (G): N 111.473 111.473 111.519 -0.046 RESID 129 (G): CA 44.442 44.442 44.823 -0.381 RESID 129 (G): H 7.950 7.950 8.487 -0.537 RESID 130 (P): HA 4.283 4.283 4.214 0.069 RESID 130 (P): CA 62.850 62.850 62.861 -0.011 RESID 130 (P): CB 31.610 31.610 30.730 0.880 RESID 131 (A): N 123.923 123.923 129.419 -5.496 RESID 131 (A): HA 4.163 4.163 4.092 0.071 RESID 131 (A): CA 52.313 52.313 52.616 -0.303 RESID 131 (A): CB 19.000 19.000 18.752 0.248 RESID 131 (A): H 8.198 8.198 8.037 0.161 RESID 132 (V): N 119.517 119.517 122.555 -3.038 RESID 132 (V): HA 4.269 4.269 4.383 -0.114 RESID 132 (V): CA 59.423 59.423 59.673 -0.250 RESID 132 (V): CB 32.560 32.560 32.664 -0.104 RESID 132 (V): H 7.825 7.825 8.513 -0.688 RESID 133 (P): HA 4.275 4.275 4.382 -0.107 RESID 133 (P): CA 63.262 63.262 63.377 -0.115 RESID 133 (P): CB 31.829 31.829 31.785 0.044 N HA C CA CB H RESID 3 (T): 2.852 -0.454 ----- 1.227 -1.195 0.180 RESID 4 (P): ----- -0.259 ----- -0.537 -1.155 ----- RESID 8 (P): ----- 0.121 ----- 3.472 0.288 ----- RESID 9 (F): -11.297 0.899 ----- -2.288 -1.994 -2.221 RESID 10 (L): 6.703 -0.616 ----- 0.402 2.559 -0.523 RESID 11 (A): -0.088 -0.145 ----- 0.565 -0.758 -0.720 RESID 12 (G): 2.354 ----- ----- 0.409 ----- 0.297 RESID 13 (A): -1.270 -0.574 ----- 0.455 -1.000 0.226 RESID 14 (P): ----- -0.136 ----- 0.298 -0.012 ----- RESID 15 (Q): 2.913 -0.039 ----- -0.996 0.407 0.059 RESID 16 (D): -3.377 -0.174 ----- -0.784 -2.036 0.246 RESID 17 (V): 3.508 0.014 ----- 0.264 -0.684 -0.398 RESID 18 (V): -1.294 -0.301 ----- 0.446 0.307 -0.890 RESID 19 (K): -2.974 -0.160 ----- 0.548 0.683 0.187 RESID 20 (A): -0.933 -0.024 ----- 0.083 0.358 -0.017 RESID 21 (F): 1.684 -1.202 ----- -0.956 -1.252 -0.739 RESID 22 (F): -2.818 0.083 ----- 1.090 -0.400 -1.176 RESID 23 (E): 0.893 -0.035 ----- -0.963 -1.625 0.022 RESID 24 (L): 2.378 -0.222 ----- 0.486 -0.846 -0.378 RESID 25 (L): -2.043 -0.247 ----- 0.306 0.252 -0.821 RESID 26 (K): 2.430 -0.048 ----- -0.243 0.005 -0.431 RESID 27 (K): 1.798 -0.122 ----- -0.043 -0.633 0.665 RESID 28 (D): -0.353 -0.200 ----- -1.659 -2.546 -0.188 RESID 29 (E): -0.076 0.040 ----- 0.785 -0.158 -0.470 RESID 30 (T): -6.977 0.247 ----- -2.043 -0.293 -0.177 RESID 31 (K): 0.219 0.200 ----- 0.462 1.262 0.063 RESID 32 (T): -8.993 -0.026 ----- -0.983 0.736 -0.622 RESID 33 (D): -2.276 0.257 ----- -0.705 -1.686 0.408 RESID 34 (P): ----- 0.003 ----- 0.026 -0.219 ----- RESID 35 (E): -1.525 -0.105 ----- -1.228 0.373 -0.627 RESID 36 (I): 1.889 0.030 ----- 0.254 0.428 0.166 RESID 37 (E): -1.259 0.414 ----- 0.038 -0.414 0.223 RESID 38 (K): -0.482 0.400 ----- -0.102 0.004 -0.165 RESID 39 (D): 1.354 0.071 ----- -0.898 -1.698 0.254 RESID 40 (L): 3.067 -0.085 ----- -0.090 1.020 0.921 RESID 41 (D): 0.326 0.219 ----- -0.024 -0.747 0.780 RESID 42 (A): -2.451 0.019 ----- -0.453 -0.120 -0.075 RESID 43 (W): 4.247 -0.243 ----- 4.077 -0.871 0.665 RESID 44 (V): -2.737 0.075 ----- 0.121 0.589 1.519 RESID 45 (D): -1.306 -0.086 ----- -0.366 -2.385 -0.617 RESID 46 (T): -2.781 -0.133 ----- 0.498 0.480 -0.058 RESID 47 (L): -2.243 -0.317 ----- -0.756 0.720 -0.660 RESID 48 (G): -1.370 ----- ----- -0.262 ----- -0.571 RESID 49 (G): -2.531 ----- ----- 1.929 ----- 0.609 RESID 50 (D): 1.422 0.537 ----- -2.966 -1.219 -0.172 RESID 51 (Y): -2.390 0.299 ----- 3.569 1.499 -0.452 RESID 52 (K): 1.080 0.397 ----- 0.724 0.463 0.502 RESID 53 (A): 0.611 -0.032 ----- 0.443 -0.120 0.279 RESID 54 (K): -2.261 0.366 ----- 0.349 1.586 0.833 RESID 55 (F): 5.546 -0.101 ----- 0.889 1.988 1.337 RESID 56 (E): -0.993 -0.321 ----- -0.848 -1.291 0.351 RESID 57 (T): 1.120 -0.303 ----- 1.243 0.191 0.256 RESID 58 (F): 1.834 -0.054 ----- -0.388 0.675 -0.810 RESID 59 (K): -0.283 -0.605 ----- -0.575 -0.632 -0.316 RESID 60 (K): 0.967 -0.172 ----- 0.312 0.210 -0.087 RESID 61 (E): -0.128 -0.021 ----- -0.785 -1.524 -0.113 RESID 62 (M): 1.304 -0.046 ----- -1.194 -0.589 -0.405 RESID 63 (K): 1.714 -0.045 ----- -0.691 -0.145 -0.501 RESID 64 (A): -0.386 -0.018 ----- -0.257 -0.418 -0.469 RESID 65 (K): 0.157 -0.000 ----- -0.690 -0.323 -0.241 RESID 66 (E): -0.441 0.030 ----- -0.838 -1.734 -0.049 RESID 67 (A): ----- 0.213 ----- -0.501 -0.299 ----- RESID 68 (E): -0.017 -0.086 ----- -0.784 -1.556 -0.133 RESID 69 (L): -0.973 0.076 ----- -0.254 -0.216 0.153 RESID 70 (A): 1.122 0.157 ----- -0.362 -0.166 -0.348 RESID 71 (K): -0.414 0.061 ----- -0.423 -0.780 -0.517 RESID 72 (A): 0.740 0.141 ----- -0.626 -0.433 -0.181 RESID 73 (H): -0.494 0.193 ----- -2.441 -1.603 -0.145 RESID 74 (E): -0.409 -0.038 ----- -1.252 -1.576 -0.566 RESID 75 (E): 3.137 0.035 ----- -0.781 -1.459 -0.040 RESID 76 (A): 0.296 -0.134 ----- -0.100 -1.035 -0.121 RESID 77 (V): 0.207 0.094 ----- -0.775 1.470 -0.334 RESID 78 (A): 5.041 -0.088 ----- -0.443 -0.367 0.135 RESID 79 (K): -0.440 -0.101 ----- -0.955 -0.147 -0.405 RESID 80 (M): -1.503 -0.038 ----- -0.669 -0.304 -0.791 RESID 81 (T): 2.068 -0.521 ----- 2.514 -1.621 1.488 RESID 82 (P): ----- -0.264 ----- 0.689 -0.085 ----- RESID 83 (E): -3.249 -0.190 ----- 0.623 -0.108 -0.181 RESID 84 (A): 1.490 -0.000 ----- 0.050 0.497 -0.662 RESID 85 (K): 0.768 -0.212 ----- 0.656 0.711 0.706 RESID 86 (K): 1.853 -0.055 ----- -0.389 0.229 0.218 RESID 87 (A): -1.063 0.137 ----- -0.954 0.623 -0.557 RESID 88 (D): -1.668 -0.235 ----- 0.410 0.460 0.390 RESID 89 (A): -0.945 -0.106 ----- -0.376 -0.592 -0.195 RESID 90 (E): -0.787 -0.042 ----- -0.882 -0.870 -0.404 RESID 91 (L): 0.813 -0.090 ----- -0.279 -0.194 -0.046 RESID 92 (S): 1.412 -0.189 ----- -0.095 -0.363 0.103 RESID 93 (K): -0.769 -0.221 ----- 0.148 0.544 -0.759 RESID 94 (I): -2.165 -0.138 ----- 1.329 0.173 -0.721 RESID 95 (A): 0.310 -0.289 ----- 0.951 -0.479 0.144 RESID 96 (E): -2.151 -0.099 ----- -2.002 -2.572 -0.116 RESID 97 (D): -1.188 -0.346 ----- -0.208 0.079 -0.891 RESID 98 (D): 3.798 0.142 ----- -1.605 -1.590 0.548 RESID 99 (S): 1.488 -0.038 ----- 0.626 0.280 0.620 RESID 100 (L): -1.488 0.284 ----- -1.732 2.498 -0.454 RESID 101 (N): 3.094 0.057 ----- -1.600 -0.434 0.395 RESID 102 (G): -2.233 ----- ----- 3.211 ----- -0.041 RESID 103 (I): -0.529 0.150 ----- 1.801 0.216 -0.216 RESID 104 (Q): 2.156 0.133 ----- -0.390 0.576 -0.288 RESID 105 (K): -1.705 -0.375 ----- 1.587 1.823 0.325 RESID 106 (A): ----- -0.211 ----- -3.320 1.488 ----- RESID 107 (Q): -0.706 0.567 ----- -3.671 0.599 0.236 RESID 108 (K): 0.704 0.001 ----- -0.267 0.322 0.197 RESID 109 (I): 1.035 -0.199 ----- 1.041 1.526 0.274 RESID 110 (Q): 0.046 -0.095 ----- 0.026 -0.055 -0.152 RESID 111 (A): -1.857 -0.050 ----- -0.317 -0.515 -0.635 RESID 112 (I): 1.991 -0.072 ----- -0.268 0.491 -0.630 RESID 113 (Y): -0.942 -0.203 ----- 0.524 0.123 0.130 RESID 114 (K): -2.149 0.054 ----- 0.150 0.029 -0.262 RESID 115 (T): -5.298 0.018 ----- -0.172 1.008 -0.152 RESID 116 (L): -2.614 -0.298 ----- 0.871 -0.098 -0.146 RESID 117 (P): ----- -0.155 ----- -0.018 -0.500 ----- RESID 118 (Q): 5.245 -0.341 ----- ----- -0.060 0.184 RESID 119 (S): -3.942 -0.347 ----- -0.159 -0.878 0.273 RESID 120 (V): 0.502 -0.026 ----- 0.401 0.510 -0.707 RESID 121 (K): -0.406 -0.273 ----- 0.446 -0.272 -0.170 RESID 122 (D): -1.382 -0.107 ----- -0.901 -2.140 0.298 RESID 123 (E): 0.656 -0.114 ----- 0.766 1.016 -0.620 RESID 124 (L): 0.882 -0.549 ----- 0.573 -0.586 -0.077 RESID 125 (E): -2.558 -0.009 ----- -1.069 -0.871 -0.104 RESID 126 (K): 0.818 -0.086 ----- 0.552 -0.081 -0.229 RESID 127 (G): -2.024 ----- ----- -0.679 ----- -0.317 RESID 128 (I): -0.572 -0.194 ----- 1.721 2.107 -0.388 RESID 129 (G): -0.046 ----- ----- -0.381 ----- -0.537 RESID 130 (P): ----- 0.069 ----- -0.011 0.880 ----- RESID 131 (A): -5.496 0.071 ----- -0.303 0.248 0.161 RESID 132 (V): -3.038 -0.114 ----- -0.250 -0.104 -0.688 RESID 133 (P): ----- -0.107 ----- -0.115 0.044 ----- DATA CS_STAT_INFO N RMS: 2.600 ppm Count: 118 Average Difference: 0.267 +/- 2.597 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 135 Average Difference: 0.058 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.174 ppm Count: 128 Average Difference: 0.090 +/- 1.175 ppm DATA CS_STAT_INFO CB RMS: 1.028 ppm Count: 123 Average Difference: 0.174 +/- 1.018 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 119 Average Difference: 0.112 +/- 0.528 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.560 4.560 4.590 -0.030 RESID 2 (D): CA 53.200 53.200 55.388 -2.188 RESID 2 (D): CB 39.400 39.400 41.326 -1.926 RESID 2 (D): H 8.195 8.195 8.547 -0.352 RESID 3 (T): N 116.354 116.354 114.515 1.839 RESID 3 (T): HA 4.304 4.304 4.545 -0.241 RESID 3 (T): CA 59.975 59.975 60.307 -0.332 RESID 3 (T): CB 69.280 69.280 68.968 0.312 RESID 3 (T): H 7.870 7.870 8.235 -0.365 RESID 4 (P): HA 4.481 4.481 4.708 -0.227 RESID 4 (P): CA 61.363 61.363 61.676 -0.313 RESID 4 (P): CB 29.998 29.998 31.220 -1.222 RESID 8 (P): HA 4.116 4.116 3.676 0.440 RESID 8 (P): CA 65.392 65.392 62.160 3.232 RESID 8 (P): CB 31.976 31.976 31.631 0.345 RESID 9 (F): N 109.414 109.414 125.470 -16.056 RESID 9 (F): HA 4.486 4.486 3.970 0.516 RESID 9 (F): CA 57.754 57.754 60.833 -3.079 RESID 9 (F): CB 37.396 37.396 38.506 -1.110 RESID 9 (F): H 6.203 6.203 8.429 -2.226 RESID 10 (L): N 117.913 117.913 113.080 4.833 RESID 10 (L): HA 4.295 4.295 4.054 0.241 RESID 10 (L): CA 52.749 52.749 54.620 -1.871 RESID 10 (L): CB 42.361 42.361 39.689 2.672 RESID 10 (L): H 6.980 6.980 7.706 -0.726 RESID 11 (A): N 123.765 123.765 123.525 0.240 RESID 11 (A): HA 3.865 3.865 3.871 -0.006 RESID 11 (A): CA 54.417 54.417 53.319 1.099 RESID 11 (A): CB 17.938 17.938 18.351 -0.413 RESID 11 (A): H 6.998 6.998 7.441 -0.443 RESID 12 (G): N 112.408 112.408 109.391 3.017 RESID 12 (G): CA 45.234 45.234 45.252 -0.017 RESID 12 (G): H 8.746 8.746 8.520 0.226 RESID 13 (A): N 123.861 123.861 124.960 -1.099 RESID 13 (A): HA 4.579 4.579 4.741 -0.162 RESID 13 (A): CA 50.797 50.797 50.954 -0.157 RESID 13 (A): CB 18.003 18.003 18.874 -0.871 RESID 13 (A): H 7.904 7.904 7.969 -0.065 RESID 14 (P): HA 4.487 4.487 4.622 -0.135 RESID 14 (P): CA 62.432 62.432 62.211 0.221 RESID 14 (P): CB 32.436 32.436 32.878 -0.442 RESID 15 (Q): N 121.929 121.929 119.533 2.396 RESID 15 (Q): HA 3.934 3.934 3.956 -0.022 RESID 15 (Q): CA 59.199 59.199 60.034 -0.835 RESID 15 (Q): CB 28.505 28.505 28.411 0.094 RESID 15 (Q): H 8.878 8.878 8.863 0.015 RESID 16 (D): N 115.696 115.696 117.775 -2.079 RESID 16 (D): HA 4.284 4.284 4.405 -0.121 RESID 16 (D): CA 56.587 56.587 57.383 -0.796 RESID 16 (D): CB 38.294 38.294 40.319 -2.025 RESID 16 (D): H 8.952 8.952 8.744 0.208 RESID 17 (V): N 123.529 123.529 120.151 3.378 RESID 17 (V): HA 3.876 3.876 3.889 -0.013 RESID 17 (V): CA 65.943 65.943 65.329 0.614 RESID 17 (V): CB 31.636 31.636 32.185 -0.549 RESID 17 (V): H 7.339 7.339 7.720 -0.381 RESID 18 (V): N 119.813 119.813 121.215 -1.402 RESID 18 (V): HA 3.311 3.311 3.594 -0.283 RESID 18 (V): CA 67.455 67.455 67.234 0.221 RESID 18 (V): CB 31.677 31.677 31.360 0.317 RESID 18 (V): H 7.319 7.319 8.319 -1.000 RESID 19 (K): N 117.257 117.257 120.119 -2.862 RESID 19 (K): HA 4.031 4.031 4.145 -0.114 RESID 19 (K): CA 59.735 59.735 59.205 0.530 RESID 19 (K): CB 32.444 32.444 31.722 0.722 RESID 19 (K): H 8.527 8.527 8.354 0.173 RESID 20 (A): N 120.943 120.943 121.806 -0.863 RESID 20 (A): HA 3.961 3.961 3.955 0.006 RESID 20 (A): CA 55.018 55.018 54.890 0.128 RESID 20 (A): CB 18.176 18.176 17.755 0.421 RESID 20 (A): H 7.436 7.436 7.444 -0.008 RESID 21 (F): N 121.447 121.447 119.629 1.818 RESID 21 (F): HA 2.814 2.814 3.869 -1.055 RESID 21 (F): CA 60.563 60.563 61.062 -0.499 RESID 21 (F): CB 37.747 37.747 38.834 -1.087 RESID 21 (F): H 7.709 7.709 8.203 -0.494 RESID 22 (F): N 115.993 115.993 118.730 -2.737 RESID 22 (F): HA 3.760 3.760 3.549 0.211 RESID 22 (F): CA 62.463 62.463 61.406 1.057 RESID 22 (F): CB 38.280 38.280 38.625 -0.345 RESID 22 (F): H 7.500 7.500 8.623 -1.123 RESID 23 (E): N 120.666 120.666 119.838 0.828 RESID 23 (E): HA 3.940 3.940 3.951 -0.011 RESID 23 (E): CA 58.700 58.700 59.575 -0.875 RESID 23 (E): CB 28.070 28.070 29.688 -1.618 RESID 23 (E): H 8.306 8.306 8.427 -0.121 RESID 24 (L): N 124.143 124.143 121.677 2.466 RESID 24 (L): HA 3.725 3.725 3.941 -0.216 RESID 24 (L): CA 58.092 58.092 57.900 0.192 RESID 24 (L): CB 40.996 40.996 42.023 -1.027 RESID 24 (L): H 7.479 7.479 7.837 -0.358 RESID 25 (L): N 116.878 116.878 118.060 -1.182 RESID 25 (L): HA 3.522 3.522 3.893 -0.371 RESID 25 (L): CA 57.826 57.826 56.901 0.925 RESID 25 (L): CB 41.024 41.024 40.531 0.493 RESID 25 (L): H 7.347 7.347 8.028 -0.681 RESID 26 (K): N 118.460 118.460 118.855 -0.395 RESID 26 (K): HA 3.961 3.961 3.953 0.008 RESID 26 (K): CA 58.700 58.700 59.385 -0.685 RESID 26 (K): CB 32.151 32.151 31.886 0.265 RESID 26 (K): H 7.528 7.528 8.282 -0.754 RESID 27 (K): N 121.136 121.136 117.102 4.034 RESID 27 (K): HA 3.964 3.964 4.101 -0.137 RESID 27 (K): CA 58.842 58.842 58.496 0.346 RESID 27 (K): CB 31.953 31.953 32.385 -0.432 RESID 27 (K): H 8.122 8.122 7.754 0.368 RESID 28 (D): N 116.768 116.768 118.597 -1.829 RESID 28 (D): HA 4.622 4.622 4.826 -0.204 RESID 28 (D): CA 52.540 52.540 53.653 -1.113 RESID 28 (D): CB 37.756 37.756 40.800 -3.044 RESID 28 (D): H 7.786 7.786 7.387 0.399 RESID 29 (E): N 119.405 119.405 119.952 -0.547 RESID 29 (E): HA 4.052 4.052 4.019 0.033 RESID 29 (E): CA 59.400 59.400 59.474 -0.074 RESID 29 (E): CB 28.547 28.547 29.666 -1.119 RESID 29 (E): H 7.231 7.231 7.590 -0.359 RESID 30 (T): N 105.811 105.811 110.410 -4.599 RESID 30 (T): HA 4.421 4.421 4.207 0.214 RESID 30 (T): CA 61.089 61.089 62.206 -1.117 RESID 30 (T): CB 68.781 68.781 68.295 0.486 RESID 30 (T): H 7.894 7.894 7.964 -0.070 RESID 31 (K): N 122.194 122.194 123.798 -1.604 RESID 31 (K): HA 4.485 4.485 4.184 0.301 RESID 31 (K): CA 56.190 56.190 56.977 -0.787 RESID 31 (K): CB 34.060 34.060 33.348 0.712 RESID 31 (K): H 7.650 7.650 7.969 -0.319 RESID 32 (T): N 109.072 109.072 113.243 -4.171 RESID 32 (T): HA 4.233 4.233 4.661 -0.428 RESID 32 (T): CA 60.798 60.798 60.534 0.264 RESID 32 (T): CB 70.446 70.446 72.498 -2.052 RESID 32 (T): H 7.787 7.787 7.848 -0.061 RESID 33 (D): N 120.385 120.385 122.777 -2.392 RESID 33 (D): HA 4.594 4.594 4.465 0.129 RESID 33 (D): CA 58.770 58.770 59.955 -1.185 RESID 33 (D): CB 37.192 37.192 39.915 -2.723 RESID 33 (D): H 9.280 9.280 9.065 0.215 RESID 34 (P): HA 4.268 4.268 4.456 -0.188 RESID 34 (P): CA 65.956 65.956 65.787 0.170 RESID 34 (P): CB 31.185 31.185 31.451 -0.266 RESID 35 (E): N 116.576 116.576 119.028 -2.452 RESID 35 (E): HA 3.936 3.936 4.104 -0.168 RESID 35 (E): CA 58.500 58.500 59.655 -1.155 RESID 35 (E): CB 29.201 29.201 28.944 0.257 RESID 35 (E): H 7.019 7.019 7.510 -0.491 RESID 36 (I): N 122.127 122.127 119.919 2.208 RESID 36 (I): HA 3.606 3.606 3.591 0.015 RESID 36 (I): CA 65.649 65.649 65.723 -0.074 RESID 36 (I): CB 38.181 38.181 38.007 0.174 RESID 36 (I): H 8.369 8.369 8.637 -0.268 RESID 37 (E): N 117.968 117.968 119.232 -1.264 RESID 37 (E): HA 3.924 3.924 3.310 0.614 RESID 37 (E): CA 59.520 59.520 58.972 0.548 RESID 37 (E): CB 28.326 28.326 28.609 -0.283 RESID 37 (E): H 8.353 8.353 8.033 0.320 RESID 38 (K): N 118.828 118.828 119.951 -1.123 RESID 38 (K): HA 4.094 4.094 3.879 0.215 RESID 38 (K): CA 59.700 59.700 59.575 0.125 RESID 38 (K): CB 32.180 32.180 32.351 -0.171 RESID 38 (K): H 7.520 7.520 8.122 -0.602 RESID 39 (D): N 120.922 120.922 120.244 0.678 RESID 39 (D): HA 4.447 4.447 4.346 0.101 RESID 39 (D): CA 56.500 56.500 57.591 -1.091 RESID 39 (D): CB 38.908 38.908 40.742 -1.834 RESID 39 (D): H 7.848 7.848 8.131 -0.283 RESID 40 (L): N 123.185 123.185 119.886 3.299 RESID 40 (L): HA 4.148 4.148 4.300 -0.152 RESID 40 (L): CA 58.298 58.298 58.222 0.076 RESID 40 (L): CB 42.370 42.370 41.184 1.186 RESID 40 (L): H 8.976 8.976 8.180 0.796 RESID 41 (D): N 119.246 119.246 118.992 0.254 RESID 41 (D): HA 4.227 4.227 3.856 0.371 RESID 41 (D): CA 56.998 56.998 56.989 0.009 RESID 41 (D): CB 39.586 39.586 40.274 -0.688 RESID 41 (D): H 8.611 8.611 7.660 0.951 RESID 42 (A): N 119.387 119.387 122.268 -2.881 RESID 42 (A): HA 4.066 4.066 3.999 0.067 RESID 42 (A): CA 54.622 54.622 54.898 -0.276 RESID 42 (A): CB 18.006 18.006 18.031 -0.025 RESID 42 (A): H 7.614 7.614 8.039 -0.425 RESID 43 (W): N 120.382 120.382 116.883 3.499 RESID 43 (W): HA 4.227 4.227 4.439 -0.212 RESID 43 (W): CA 61.613 61.613 57.619 3.994 RESID 43 (W): CB 28.230 28.230 29.791 -1.561 RESID 43 (W): H 8.121 8.121 7.457 0.664 RESID 44 (V): N 120.028 120.028 122.285 -2.257 RESID 44 (V): HA 2.863 2.863 2.771 0.092 RESID 44 (V): CA 65.694 65.694 66.381 -0.687 RESID 44 (V): CB 30.825 30.825 31.130 -0.305 RESID 44 (V): H 9.040 9.040 7.638 1.402 RESID 45 (D): N 118.438 118.438 117.263 1.175 RESID 45 (D): HA 4.319 4.319 4.292 0.027 RESID 45 (D): CA 56.000 56.000 56.570 -0.570 RESID 45 (D): CB 38.500 38.500 41.028 -2.528 RESID 45 (D): H 7.485 7.485 8.047 -0.562 RESID 46 (T): N 110.299 110.299 110.455 -0.156 RESID 46 (T): HA 4.180 4.180 4.226 -0.046 RESID 46 (T): CA 63.252 63.252 63.437 -0.185 RESID 46 (T): CB 70.112 70.112 69.383 0.729 RESID 46 (T): H 7.580 7.580 7.717 -0.137 RESID 47 (L): N 120.158 120.158 122.386 -2.228 RESID 47 (L): HA 3.838 3.838 4.178 -0.340 RESID 47 (L): CA 55.604 55.604 55.938 -0.334 RESID 47 (L): CB 43.115 43.115 42.373 0.743 RESID 47 (L): H 7.022 7.022 7.506 -0.484 RESID 48 (G): N 104.927 104.927 106.470 -1.543 RESID 48 (G): CA 44.500 44.500 44.925 -0.425 RESID 48 (G): H 7.667 7.667 7.695 -0.028 RESID 49 (G): N 108.141 108.141 110.628 -2.487 RESID 49 (G): CA 46.819 46.819 45.180 1.639 RESID 49 (G): H 8.533 8.533 7.821 0.712 RESID 50 (D): N 122.133 122.133 120.712 1.421 RESID 50 (D): HA 4.821 4.821 4.372 0.449 RESID 50 (D): CA 52.962 52.962 55.922 -2.960 RESID 50 (D): CB 39.400 39.400 40.812 -1.412 RESID 50 (D): H 8.335 8.335 8.231 0.104 RESID 51 (Y): N 116.727 116.727 118.278 -1.551 RESID 51 (Y): HA 4.026 4.026 3.992 0.034 RESID 51 (Y): CA 62.982 62.982 58.536 4.446 RESID 51 (Y): CB 38.425 38.425 36.859 1.566 RESID 51 (Y): H 7.307 7.307 7.538 -0.231 RESID 52 (K): N 119.945 119.945 119.777 0.168 RESID 52 (K): HA 3.881 3.881 4.072 -0.191 RESID 52 (K): CA 60.138 60.138 59.671 0.467 RESID 52 (K): CB 32.016 32.016 31.780 0.236 RESID 52 (K): H 8.370 8.370 7.812 0.558 RESID 53 (A): N 121.977 121.977 122.071 -0.094 RESID 53 (A): HA 4.098 4.098 4.136 -0.038 RESID 53 (A): CA 55.203 55.203 54.954 0.249 RESID 53 (A): CB 17.795 17.795 18.155 -0.360 RESID 53 (A): H 7.913 7.913 8.057 -0.144 RESID 54 (K): N 117.600 117.600 119.675 -2.075 RESID 54 (K): HA 4.075 4.075 4.036 0.039 RESID 54 (K): CA 59.428 59.428 59.823 -0.395 RESID 54 (K): CB 33.451 33.451 31.889 1.562 RESID 54 (K): H 7.963 7.963 7.832 0.131 RESID 55 (F): N 123.083 123.083 121.387 1.696 RESID 55 (F): HA 3.917 3.917 4.695 -0.778 RESID 55 (F): CA 60.008 60.008 60.264 -0.256 RESID 55 (F): CB 39.665 39.665 39.011 0.654 RESID 55 (F): H 8.967 8.967 8.534 0.433 RESID 56 (E): N 118.603 118.603 118.869 -0.266 RESID 56 (E): HA 3.705 3.705 3.660 0.045 RESID 56 (E): CA 58.898 58.898 59.354 -0.456 RESID 56 (E): CB 27.915 27.915 28.751 -0.836 RESID 56 (E): H 8.514 8.514 8.431 0.083 RESID 57 (T): N 117.055 117.055 116.172 0.883 RESID 57 (T): HA 3.803 3.803 4.013 -0.210 RESID 57 (T): CA 66.912 66.912 66.388 0.524 RESID 57 (T): CB 68.800 68.800 68.718 0.082 RESID 57 (T): H 7.997 7.997 7.848 0.149 RESID 58 (F): N 123.608 123.608 121.430 2.178 RESID 58 (F): HA 4.310 4.310 4.264 0.046 RESID 58 (F): CA 60.800 60.800 62.589 -1.789 RESID 58 (F): CB 38.994 38.994 39.160 -0.166 RESID 58 (F): H 7.898 7.898 8.612 -0.714 RESID 59 (K): N 119.410 119.410 119.777 -0.367 RESID 59 (K): HA 3.411 3.411 3.854 -0.443 RESID 59 (K): CA 59.959 59.959 60.161 -0.202 RESID 59 (K): CB 31.609 31.609 32.077 -0.468 RESID 59 (K): H 8.337 8.337 8.491 -0.154 RESID 60 (K): N 119.497 119.497 118.291 1.206 RESID 60 (K): HA 3.837 3.837 3.945 -0.108 RESID 60 (K): CA 59.698 59.698 59.446 0.252 RESID 60 (K): CB 32.297 32.297 32.093 0.205 RESID 60 (K): H 7.612 7.612 7.703 -0.091 RESID 61 (E): N 120.540 120.540 119.841 0.699 RESID 61 (E): HA 3.998 3.998 3.966 0.032 RESID 61 (E): CA 58.700 58.700 59.482 -0.782 RESID 61 (E): CB 28.053 28.053 29.372 -1.319 RESID 61 (E): H 8.071 8.071 7.975 0.096 RESID 62 (M): N 121.290 121.290 119.025 2.265 RESID 62 (M): HA 4.097 4.097 4.166 -0.069 RESID 62 (M): CA 57.200 57.200 58.200 -1.000 RESID 62 (M): CB 31.803 31.803 32.293 -0.490 RESID 62 (M): H 8.133 8.133 8.600 -0.467 RESID 63 (K): N 120.378 120.378 119.625 0.753 RESID 63 (K): HA 3.945 3.945 3.980 -0.035 RESID 63 (K): CA 59.000 59.000 59.853 -0.853 RESID 63 (K): CB 32.010 32.010 32.183 -0.173 RESID 63 (K): H 7.842 7.842 8.289 -0.447 RESID 64 (A): N 122.025 122.025 122.225 -0.200 RESID 64 (A): HA 4.140 4.140 4.115 0.025 RESID 64 (A): CA 54.860 54.860 55.207 -0.347 RESID 64 (A): CB 17.803 17.803 18.119 -0.316 RESID 64 (A): H 7.664 7.664 8.155 -0.491 RESID 65 (K): N 119.948 119.948 119.774 0.174 RESID 65 (K): HA 3.999 3.999 3.928 0.071 RESID 65 (K): CA 58.722 58.722 59.888 -1.166 RESID 65 (K): CB 31.998 31.998 32.499 -0.501 RESID 65 (K): H 7.982 7.982 8.277 -0.295 RESID 66 (E): N 118.632 118.632 119.059 -0.427 RESID 66 (E): HA 4.034 4.034 4.013 0.021 RESID 66 (E): CA 58.922 58.922 59.628 -0.706 RESID 66 (E): CB 27.846 27.846 29.566 -1.720 RESID 66 (E): H 8.261 8.261 8.219 0.042 RESID 67 (A): HA 4.181 4.181 3.961 0.220 RESID 67 (A): CA 54.887 54.887 55.406 -0.519 RESID 67 (A): CB 17.858 17.858 18.215 -0.357 RESID 68 (E): N 119.398 119.398 119.562 -0.164 RESID 68 (E): HA 3.911 3.911 3.990 -0.079 RESID 68 (E): CA 58.632 58.632 59.427 -0.795 RESID 68 (E): CB 28.262 28.262 29.733 -1.471 RESID 68 (E): H 7.829 7.829 7.966 -0.137 RESID 69 (L): N 119.871 119.871 120.397 -0.526 RESID 69 (L): HA 4.038 4.038 4.029 0.009 RESID 69 (L): CA 58.087 58.087 57.969 0.118 RESID 69 (L): CB 41.580 41.580 41.855 -0.275 RESID 69 (L): H 8.428 8.428 8.238 0.190 RESID 70 (A): N 122.464 122.464 121.553 0.911 RESID 70 (A): HA 4.160 4.160 3.940 0.220 RESID 70 (A): CA 54.831 54.831 55.401 -0.570 RESID 70 (A): CB 18.000 18.000 18.101 -0.101 RESID 70 (A): H 8.091 8.091 8.580 -0.489 RESID 71 (K): N 119.708 119.708 120.202 -0.494 RESID 71 (K): HA 4.087 4.087 4.026 0.061 RESID 71 (K): CA 58.836 58.836 59.357 -0.521 RESID 71 (K): CB 31.610 31.610 32.452 -0.841 RESID 71 (K): H 7.674 7.674 8.357 -0.683 RESID 72 (A): N 122.287 122.287 121.043 1.244 RESID 72 (A): HA 4.131 4.131 4.013 0.118 RESID 72 (A): CA 54.745 54.745 55.203 -0.458 RESID 72 (A): CB 17.735 17.735 18.380 -0.645 RESID 72 (A): H 7.902 7.902 8.139 -0.237 RESID 73 (H): N 118.207 118.207 118.205 0.002 RESID 73 (H): HA 4.393 4.393 4.158 0.235 RESID 73 (H): CA 58.011 58.011 60.930 -2.919 RESID 73 (H): CB 28.480 28.480 29.672 -1.192 RESID 73 (H): H 8.458 8.458 8.441 0.017 RESID 74 (E): N 119.264 119.264 119.417 -0.153 RESID 74 (E): HA 3.906 3.906 3.929 -0.023 RESID 74 (E): CA 58.828 58.828 59.859 -1.032 RESID 74 (E): CB 27.939 27.939 29.481 -1.542 RESID 74 (E): H 8.226 8.226 8.694 -0.468 RESID 75 (E): N 122.303 122.303 119.655 2.648 RESID 75 (E): HA 4.083 4.083 4.082 0.001 RESID 75 (E): CA 58.251 58.251 59.320 -1.069 RESID 75 (E): CB 28.219 28.219 29.671 -1.452 RESID 75 (E): H 7.919 7.919 8.053 -0.134 RESID 76 (A): N 121.624 121.624 121.416 0.208 RESID 76 (A): HA 3.997 3.997 4.150 -0.153 RESID 76 (A): CA 54.697 54.697 54.541 0.156 RESID 76 (A): CB 17.587 17.587 18.663 -1.076 RESID 76 (A): H 7.671 7.671 7.737 -0.066 RESID 77 (V): N 119.173 119.173 117.916 1.257 RESID 77 (V): HA 3.804 3.804 3.656 0.148 RESID 77 (V): CA 64.432 64.432 65.423 -0.991 RESID 77 (V): CB 32.372 32.372 31.797 0.575 RESID 77 (V): H 8.045 8.045 8.236 -0.191 RESID 78 (A): N 126.902 126.902 122.603 4.299 RESID 78 (A): HA 4.044 4.044 4.050 -0.006 RESID 78 (A): CA 54.153 54.153 55.075 -0.922 RESID 78 (A): CB 18.323 18.323 18.706 -0.383 RESID 78 (A): H 8.138 8.138 7.865 0.273 RESID 79 (K): N 114.908 114.908 116.039 -1.131 RESID 79 (K): HA 4.313 4.313 4.261 0.052 RESID 79 (K): CA 55.600 55.600 57.211 -1.611 RESID 79 (K): CB 32.718 32.718 32.238 0.480 RESID 79 (K): H 7.198 7.198 7.807 -0.609 RESID 80 (M): N 120.096 120.096 120.695 -0.599 RESID 80 (M): HA 4.418 4.418 4.513 -0.095 RESID 80 (M): CA 56.500 56.500 57.349 -0.849 RESID 80 (M): CB 33.887 33.887 34.435 -0.548 RESID 80 (M): H 7.541 7.541 8.237 -0.696 RESID 81 (T): N 113.534 113.534 112.160 1.374 RESID 81 (T): HA 4.346 4.346 4.849 -0.503 RESID 81 (T): CA 61.327 61.327 59.300 2.027 RESID 81 (T): CB 68.579 68.579 69.493 -0.914 RESID 81 (T): H 9.290 9.290 7.712 1.578 RESID 82 (P): HA 4.052 4.052 4.349 -0.297 RESID 82 (P): CA 65.940 65.940 65.257 0.683 RESID 82 (P): CB 31.828 31.828 32.193 -0.365 RESID 83 (E): N 116.084 116.084 118.780 -2.696 RESID 83 (E): HA 3.967 3.967 3.991 -0.024 RESID 83 (E): CA 59.600 59.600 59.239 0.361 RESID 83 (E): CB 28.316 28.316 28.477 -0.161 RESID 83 (E): H 8.662 8.662 8.859 -0.197 RESID 84 (A): N 124.175 124.175 123.325 0.850 RESID 84 (A): HA 4.057 4.057 4.051 0.006 RESID 84 (A): CA 55.000 55.000 54.727 0.272 RESID 84 (A): CB 18.595 18.595 18.117 0.477 RESID 84 (A): H 7.695 7.695 8.211 -0.516 RESID 85 (K): N 118.796 118.796 119.428 -0.632 RESID 85 (K): HA 3.760 3.760 3.990 -0.230 RESID 85 (K): CA 60.277 60.277 59.318 0.959 RESID 85 (K): CB 32.764 32.764 32.087 0.677 RESID 85 (K): H 8.529 8.529 7.721 0.808 RESID 86 (K): N 119.995 119.995 118.583 1.412 RESID 86 (K): HA 4.003 4.003 4.022 -0.019 RESID 86 (K): CA 59.200 59.200 59.222 -0.022 RESID 86 (K): CB 32.356 32.356 32.027 0.329 RESID 86 (K): H 7.835 7.835 7.463 0.372 RESID 87 (A): N 121.918 121.918 122.274 -0.356 RESID 87 (A): HA 4.089 4.089 4.020 0.069 RESID 87 (A): CA 54.663 54.663 55.354 -0.691 RESID 87 (A): CB 18.759 18.759 18.419 0.340 RESID 87 (A): H 7.564 7.564 8.209 -0.645 RESID 88 (D): N 116.921 116.921 119.225 -2.304 RESID 88 (D): HA 4.187 4.187 4.375 -0.188 RESID 88 (D): CA 57.581 57.581 57.969 -0.388 RESID 88 (D): CB 41.453 41.453 40.537 0.916 RESID 88 (D): H 8.819 8.819 8.487 0.332 RESID 89 (A): N 122.006 122.006 122.917 -0.911 RESID 89 (A): HA 4.066 4.066 4.181 -0.115 RESID 89 (A): CA 55.187 55.187 55.353 -0.166 RESID 89 (A): CB 17.760 17.760 18.386 -0.626 RESID 89 (A): H 7.993 7.993 8.374 -0.381 RESID 90 (E): N 118.271 118.271 119.274 -1.003 RESID 90 (E): HA 4.009 4.009 4.005 0.004 RESID 90 (E): CA 58.693 58.693 59.776 -1.083 RESID 90 (E): CB 28.499 28.499 29.454 -0.955 RESID 90 (E): H 7.748 7.748 8.051 -0.303 RESID 91 (L): N 120.597 120.597 119.909 0.688 RESID 91 (L): HA 3.963 3.963 4.032 -0.069 RESID 91 (L): CA 58.115 58.115 57.968 0.147 RESID 91 (L): CB 41.618 41.618 42.082 -0.464 RESID 91 (L): H 8.433 8.433 8.131 0.302 RESID 92 (S): N 115.986 115.986 114.127 1.859 RESID 92 (S): HA 4.029 4.029 4.202 -0.173 RESID 92 (S): CA 61.657 61.657 61.829 -0.172 RESID 92 (S): CB 62.726 62.726 63.148 -0.422 RESID 92 (S): H 8.553 8.553 8.269 0.284 RESID 93 (K): N 120.638 120.638 120.781 -0.143 RESID 93 (K): HA 3.854 3.854 4.092 -0.238 RESID 93 (K): CA 59.000 59.000 59.058 -0.058 RESID 93 (K): CB 32.243 32.243 32.236 0.007 RESID 93 (K): H 7.466 7.466 8.053 -0.587 RESID 94 (I): N 118.236 118.236 120.736 -2.500 RESID 94 (I): HA 3.733 3.733 4.023 -0.290 RESID 94 (I): CA 63.836 63.836 62.590 1.246 RESID 94 (I): CB 38.142 38.142 38.137 0.005 RESID 94 (I): H 7.157 7.157 7.948 -0.791 RESID 95 (A): N 119.817 119.817 122.300 -2.483 RESID 95 (A): HA 3.812 3.812 4.077 -0.265 RESID 95 (A): CA 55.322 55.322 54.632 0.690 RESID 95 (A): CB 18.397 18.397 18.386 0.011 RESID 95 (A): H 7.829 7.829 7.904 -0.075 RESID 96 (E): N 113.237 113.237 114.872 -1.635 RESID 96 (E): HA 4.269 4.269 4.259 0.010 RESID 96 (E): CA 54.700 54.700 57.111 -2.411 RESID 96 (E): CB 28.568 28.568 30.441 -1.873 RESID 96 (E): H 7.550 7.550 7.739 -0.189 RESID 97 (D): N 120.540 120.540 118.929 1.611 RESID 97 (D): HA 4.432 4.432 4.791 -0.359 RESID 97 (D): CA 54.130 54.130 54.209 -0.079 RESID 97 (D): CB 39.731 39.731 43.073 -3.342 RESID 97 (D): H 7.272 7.272 7.674 -0.402 RESID 98 (D): N 125.783 125.783 122.554 3.229 RESID 98 (D): HA 4.657 4.657 4.597 0.060 RESID 98 (D): CA 54.640 54.640 55.594 -0.954 RESID 98 (D): CB 39.220 39.220 41.052 -1.832 RESID 98 (D): H 8.542 8.542 8.669 -0.127 RESID 99 (S): N 115.044 115.044 114.827 0.217 RESID 99 (S): HA 4.401 4.401 4.357 0.044 RESID 99 (S): CA 59.404 59.404 58.703 0.701 RESID 99 (S): CB 64.033 64.033 63.413 0.620 RESID 99 (S): H 8.799 8.799 8.346 0.453 RESID 100 (L): N 121.409 121.409 123.086 -1.677 RESID 100 (L): HA 4.652 4.652 4.218 0.434 RESID 100 (L): CA 52.837 52.837 55.303 -2.466 RESID 100 (L): CB 45.132 45.132 42.596 2.536 RESID 100 (L): H 7.105 7.105 7.398 -0.293 RESID 101 (N): N 121.800 121.800 118.193 3.607 RESID 101 (N): HA 4.701 4.701 4.669 0.032 RESID 101 (N): CA 51.205 51.205 53.314 -2.109 RESID 101 (N): CB 38.435 38.435 38.839 -0.404 RESID 101 (N): H 8.632 8.632 8.337 0.295 RESID 102 (G): N 105.125 105.125 108.814 -3.689 RESID 102 (G): CA 48.004 48.004 44.947 3.057 RESID 102 (G): H 8.687 8.687 8.722 -0.035 RESID 103 (I): N 123.494 123.494 123.561 -0.067 RESID 103 (I): HA 3.824 3.824 3.716 0.108 RESID 103 (I): CA 64.189 64.189 61.889 2.300 RESID 103 (I): CB 38.158 38.158 37.941 0.217 RESID 103 (I): H 7.677 7.677 7.994 -0.317 RESID 104 (Q): N 120.535 120.535 118.516 2.019 RESID 104 (Q): HA 4.018 4.018 3.894 0.123 RESID 104 (Q): CA 58.376 58.376 59.437 -1.061 RESID 104 (Q): CB 28.031 28.031 28.063 -0.032 RESID 104 (Q): H 8.428 8.428 8.633 -0.205 RESID 105 (K): N 118.211 118.211 119.682 -1.471 RESID 105 (K): HA 3.615 3.615 3.991 -0.376 RESID 105 (K): CA 60.525 60.525 59.762 0.763 RESID 105 (K): CB 33.527 33.527 32.249 1.278 RESID 105 (K): H 8.563 8.563 8.089 0.474 RESID 106 (A): HA 3.940 3.940 4.114 -0.174 RESID 106 (A): CA 51.537 51.537 54.817 -3.280 RESID 106 (A): CB 19.300 19.300 17.795 1.505 RESID 107 (Q): N 117.717 117.717 119.577 -1.860 RESID 107 (Q): HA 4.556 4.556 3.938 0.618 RESID 107 (Q): CA 55.000 55.000 59.166 -4.166 RESID 107 (Q): CB 28.769 28.769 28.674 0.095 RESID 107 (Q): H 8.666 8.666 8.496 0.170 RESID 108 (K): N 120.998 120.998 120.226 0.772 RESID 108 (K): HA 3.994 3.994 4.045 -0.051 RESID 108 (K): CA 59.519 59.519 59.449 0.070 RESID 108 (K): CB 32.635 32.635 32.289 0.346 RESID 108 (K): H 8.065 8.065 7.850 0.215 RESID 109 (I): N 120.913 120.913 119.944 0.969 RESID 109 (I): HA 3.493 3.493 3.718 -0.225 RESID 109 (I): CA 65.669 65.669 63.955 1.714 RESID 109 (I): CB 38.153 38.153 36.328 1.825 RESID 109 (I): H 8.560 8.560 8.240 0.320 RESID 110 (Q): N 118.820 118.820 118.885 -0.065 RESID 110 (Q): HA 3.993 3.993 4.044 -0.051 RESID 110 (Q): CA 58.900 58.900 58.955 -0.054 RESID 110 (Q): CB 28.128 28.128 28.221 -0.093 RESID 110 (Q): H 8.130 8.130 8.453 -0.323 RESID 111 (A): N 120.358 120.358 122.437 -2.079 RESID 111 (A): HA 4.031 4.031 4.090 -0.059 RESID 111 (A): CA 54.800 54.800 55.181 -0.381 RESID 111 (A): CB 17.970 17.970 18.446 -0.476 RESID 111 (A): H 7.655 7.655 8.415 -0.760 RESID 112 (I): N 117.936 117.936 116.034 1.902 RESID 112 (I): HA 3.730 3.730 3.758 -0.028 RESID 112 (I): CA 63.853 63.853 64.178 -0.325 RESID 112 (I): CB 38.161 38.161 37.400 0.761 RESID 112 (I): H 7.486 7.486 8.174 -0.688 RESID 113 (Y): N 121.429 121.429 119.918 1.511 RESID 113 (Y): HA 3.887 3.887 4.192 -0.305 RESID 113 (Y): CA 62.354 62.354 61.123 1.231 RESID 113 (Y): CB 38.513 38.513 39.036 -0.523 RESID 113 (Y): H 8.601 8.601 8.120 0.481 RESID 114 (K): N 115.456 115.456 117.896 -2.440 RESID 114 (K): HA 4.048 4.048 4.056 -0.008 RESID 114 (K): CA 58.800 58.800 58.834 -0.035 RESID 114 (K): CB 32.601 32.601 32.423 0.178 RESID 114 (K): H 7.882 7.882 8.131 -0.249 RESID 115 (T): N 106.935 106.935 113.824 -6.889 RESID 115 (T): HA 4.338 4.338 4.300 0.038 RESID 115 (T): CA 61.624 61.624 60.639 0.985 RESID 115 (T): CB 70.127 70.127 67.790 2.337 RESID 115 (T): H 7.450 7.450 7.210 0.240 RESID 116 (L): N 123.049 123.049 124.817 -1.768 RESID 116 (L): HA 4.498 4.498 4.141 0.357 RESID 116 (L): CA 52.733 52.733 54.659 -1.926 RESID 116 (L): CB 41.762 41.762 41.413 0.349 RESID 116 (L): H 7.238 7.238 7.331 -0.093 RESID 117 (P): HA 4.482 4.482 4.454 0.028 RESID 117 (P): CA 62.190 62.190 62.730 -0.540 RESID 117 (P): CB 32.454 32.454 32.614 -0.160 RESID 118 (Q): N 124.699 124.699 120.339 4.360 RESID 118 (Q): HA 3.599 3.599 3.955 -0.356 RESID 118 (Q): CB 28.200 28.200 28.163 0.037 RESID 118 (Q): H 8.997 8.997 8.823 0.174 RESID 119 (S): N 112.132 112.132 115.402 -3.270 RESID 119 (S): HA 3.870 3.870 4.191 -0.321 RESID 119 (S): CA 61.300 61.300 61.898 -0.598 RESID 119 (S): CB 61.791 61.791 62.738 -0.947 RESID 119 (S): H 8.756 8.756 8.445 0.311 RESID 120 (V): N 123.339 123.339 122.023 1.316 RESID 120 (V): HA 3.823 3.823 3.763 0.060 RESID 120 (V): CA 65.403 65.403 65.151 0.252 RESID 120 (V): CB 31.735 31.735 31.435 0.300 RESID 120 (V): H 6.866 6.866 7.602 -0.736 RESID 121 (K): N 120.053 120.053 120.525 -0.472 RESID 121 (K): HA 3.655 3.655 3.852 -0.197 RESID 121 (K): CA 61.064 61.064 60.474 0.590 RESID 121 (K): CB 31.951 31.951 32.077 -0.126 RESID 121 (K): H 7.805 7.805 8.073 -0.268 RESID 122 (D): N 117.269 117.269 119.012 -1.743 RESID 122 (D): HA 4.295 4.295 4.390 -0.095 RESID 122 (D): CA 56.694 56.694 57.364 -0.670 RESID 122 (D): CB 39.047 39.047 40.630 -1.583 RESID 122 (D): H 8.520 8.520 8.360 0.160 RESID 123 (E): N 119.790 119.790 119.136 0.654 RESID 123 (E): HA 3.988 3.988 4.123 -0.135 RESID 123 (E): CA 59.663 59.663 58.835 0.828 RESID 123 (E): CB 30.790 30.790 29.724 1.066 RESID 123 (E): H 7.499 7.499 8.063 -0.564 RESID 124 (L): N 118.211 118.211 117.629 0.582 RESID 124 (L): HA 3.993 3.993 4.499 -0.506 RESID 124 (L): CA 57.210 57.210 56.791 0.419 RESID 124 (L): CB 41.597 41.597 42.283 -0.686 RESID 124 (L): H 8.020 8.020 8.035 -0.015 RESID 125 (E): N 117.899 117.899 120.647 -2.748 RESID 125 (E): HA 4.018 4.018 3.971 0.047 RESID 125 (E): CA 57.727 57.727 58.896 -1.169 RESID 125 (E): CB 28.412 28.412 28.973 -0.561 RESID 125 (E): H 8.060 8.060 8.398 -0.338 RESID 126 (K): N 118.123 118.123 118.146 -0.023 RESID 126 (K): HA 4.101 4.101 4.102 -0.001 RESID 126 (K): CA 57.453 57.453 57.508 -0.055 RESID 126 (K): CB 32.551 32.551 32.982 -0.431 RESID 126 (K): H 7.657 7.657 7.858 -0.201 RESID 127 (G): N 106.728 106.728 107.535 -0.807 RESID 127 (G): CA 45.447 45.447 46.844 -1.397 RESID 127 (G): H 7.880 7.880 8.179 -0.299 RESID 128 (I): N 117.946 117.946 119.992 -2.046 RESID 128 (I): HA 4.106 4.106 4.267 -0.161 RESID 128 (I): CA 61.075 61.075 58.547 2.528 RESID 128 (I): CB 38.968 38.968 36.813 2.155 RESID 128 (I): H 7.816 7.816 7.999 -0.183 RESID 129 (G): N 111.473 111.473 114.109 -2.636 RESID 129 (G): CA 44.442 44.442 45.123 -0.681 RESID 129 (G): H 7.950 7.950 8.488 -0.538 RESID 130 (P): HA 4.283 4.283 4.278 0.005 RESID 130 (P): CA 62.850 62.850 63.209 -0.359 RESID 130 (P): CB 31.610 31.610 32.261 -0.651 RESID 131 (A): N 123.923 123.923 122.429 1.494 RESID 131 (A): HA 4.163 4.163 4.174 -0.011 RESID 131 (A): CA 52.313 52.313 52.274 0.039 RESID 131 (A): CB 19.000 19.000 17.976 1.024 RESID 131 (A): H 8.198 8.198 7.959 0.239 RESID 132 (V): N 119.517 119.517 121.048 -1.531 RESID 132 (V): HA 4.269 4.269 4.191 0.078 RESID 132 (V): CA 59.423 59.423 60.785 -1.362 RESID 132 (V): CB 32.560 32.560 31.939 0.621 RESID 132 (V): H 7.825 7.825 7.992 -0.167 RESID 133 (P): HA 4.275 4.275 4.592 -0.317 RESID 133 (P): CA 63.262 63.262 62.411 0.851 RESID 133 (P): CB 31.829 31.829 32.271 -0.442 N HA C CA CB H RESID 3 (T): 1.839 -0.241 ----- -0.332 0.312 -0.365 RESID 4 (P): ----- -0.227 ----- -0.313 -1.222 ----- RESID 8 (P): ----- 0.440 ----- 3.232 0.345 ----- RESID 9 (F): -16.056 0.516 ----- -3.079 -1.110 -2.226 RESID 10 (L): 4.833 0.241 ----- -1.871 2.672 -0.726 RESID 11 (A): 0.240 -0.006 ----- 1.099 -0.413 -0.443 RESID 12 (G): 3.017 ----- ----- -0.017 ----- 0.226 RESID 13 (A): -1.099 -0.162 ----- -0.157 -0.871 -0.065 RESID 14 (P): ----- -0.135 ----- 0.221 -0.442 ----- RESID 15 (Q): 2.396 -0.022 ----- -0.835 0.094 0.015 RESID 16 (D): -2.079 -0.121 ----- -0.796 -2.025 0.208 RESID 17 (V): 3.378 -0.013 ----- 0.614 -0.549 -0.381 RESID 18 (V): -1.402 -0.283 ----- 0.221 0.317 -1.000 RESID 19 (K): -2.862 -0.114 ----- 0.530 0.722 0.173 RESID 20 (A): -0.863 0.006 ----- 0.128 0.421 -0.008 RESID 21 (F): 1.818 -1.055 ----- -0.499 -1.087 -0.494 RESID 22 (F): -2.737 0.211 ----- 1.057 -0.345 -1.123 RESID 23 (E): 0.828 -0.011 ----- -0.875 -1.618 -0.121 RESID 24 (L): 2.466 -0.216 ----- 0.192 -1.027 -0.358 RESID 25 (L): -1.182 -0.371 ----- 0.925 0.493 -0.681 RESID 26 (K): -0.395 0.008 ----- -0.685 0.265 -0.754 RESID 27 (K): 4.034 -0.137 ----- 0.346 -0.432 0.368 RESID 28 (D): -1.829 -0.204 ----- -1.113 -3.044 0.399 RESID 29 (E): -0.547 0.033 ----- -0.074 -1.119 -0.359 RESID 30 (T): -4.599 0.214 ----- -1.117 0.486 -0.070 RESID 31 (K): -1.604 0.301 ----- -0.787 0.712 -0.319 RESID 32 (T): -4.171 -0.428 ----- 0.264 -2.052 -0.061 RESID 33 (D): -2.392 0.129 ----- -1.185 -2.723 0.215 RESID 34 (P): ----- -0.188 ----- 0.170 -0.266 ----- RESID 35 (E): -2.452 -0.168 ----- -1.155 0.257 -0.491 RESID 36 (I): 2.208 0.015 ----- -0.074 0.174 -0.268 RESID 37 (E): -1.264 0.614 ----- 0.548 -0.283 0.320 RESID 38 (K): -1.123 0.215 ----- 0.125 -0.171 -0.602 RESID 39 (D): 0.678 0.101 ----- -1.091 -1.834 -0.283 RESID 40 (L): 3.299 -0.152 ----- 0.076 1.186 0.796 RESID 41 (D): 0.254 0.371 ----- 0.009 -0.688 0.951 RESID 42 (A): -2.881 0.067 ----- -0.276 -0.025 -0.425 RESID 43 (W): 3.499 -0.212 ----- 3.994 -1.561 0.664 RESID 44 (V): -2.257 0.092 ----- -0.687 -0.305 1.402 RESID 45 (D): 1.175 0.027 ----- -0.570 -2.528 -0.562 RESID 46 (T): -0.156 -0.046 ----- -0.185 0.729 -0.137 RESID 47 (L): -2.228 -0.340 ----- -0.334 0.743 -0.484 RESID 48 (G): -1.543 ----- ----- -0.425 ----- -0.028 RESID 49 (G): -2.487 ----- ----- 1.639 ----- 0.712 RESID 50 (D): 1.421 0.449 ----- -2.960 -1.412 0.104 RESID 51 (Y): -1.551 0.034 ----- 4.446 1.566 -0.231 RESID 52 (K): 0.168 -0.191 ----- 0.467 0.236 0.558 RESID 53 (A): -0.094 -0.038 ----- 0.249 -0.360 -0.144 RESID 54 (K): -2.075 0.039 ----- -0.395 1.562 0.131 RESID 55 (F): 1.696 -0.778 ----- -0.256 0.654 0.433 RESID 56 (E): -0.266 0.045 ----- -0.456 -0.836 0.083 RESID 57 (T): 0.883 -0.210 ----- 0.524 0.082 0.149 RESID 58 (F): 2.178 0.046 ----- -1.789 -0.166 -0.714 RESID 59 (K): -0.367 -0.443 ----- -0.202 -0.468 -0.154 RESID 60 (K): 1.206 -0.108 ----- 0.252 0.205 -0.091 RESID 61 (E): 0.699 0.032 ----- -0.782 -1.319 0.096 RESID 62 (M): 2.265 -0.069 ----- -1.000 -0.490 -0.467 RESID 63 (K): 0.753 -0.035 ----- -0.853 -0.173 -0.447 RESID 64 (A): -0.200 0.025 ----- -0.347 -0.316 -0.491 RESID 65 (K): 0.174 0.071 ----- -1.166 -0.501 -0.295 RESID 66 (E): -0.427 0.021 ----- -0.706 -1.720 0.042 RESID 67 (A): ----- 0.220 ----- -0.519 -0.357 ----- RESID 68 (E): -0.164 -0.079 ----- -0.795 -1.471 -0.137 RESID 69 (L): -0.526 0.009 ----- 0.118 -0.275 0.190 RESID 70 (A): 0.911 0.220 ----- -0.570 -0.101 -0.489 RESID 71 (K): -0.494 0.061 ----- -0.521 -0.841 -0.683 RESID 72 (A): 1.244 0.118 ----- -0.458 -0.645 -0.237 RESID 73 (H): 0.002 0.235 ----- -2.919 -1.192 0.017 RESID 74 (E): -0.153 -0.023 ----- -1.032 -1.542 -0.468 RESID 75 (E): 2.648 0.001 ----- -1.069 -1.452 -0.134 RESID 76 (A): 0.208 -0.153 ----- 0.156 -1.076 -0.066 RESID 77 (V): 1.257 0.148 ----- -0.991 0.575 -0.191 RESID 78 (A): 4.299 -0.006 ----- -0.922 -0.383 0.273 RESID 79 (K): -1.131 0.052 ----- -1.611 0.480 -0.609 RESID 80 (M): -0.599 -0.095 ----- -0.849 -0.548 -0.696 RESID 81 (T): 1.374 -0.503 ----- 2.027 -0.914 1.578 RESID 82 (P): ----- -0.297 ----- 0.683 -0.365 ----- RESID 83 (E): -2.696 -0.024 ----- 0.361 -0.161 -0.197 RESID 84 (A): 0.850 0.006 ----- 0.272 0.477 -0.516 RESID 85 (K): -0.632 -0.230 ----- 0.959 0.677 0.808 RESID 86 (K): 1.412 -0.019 ----- -0.022 0.329 0.372 RESID 87 (A): -0.356 0.069 ----- -0.691 0.340 -0.645 RESID 88 (D): -2.304 -0.188 ----- -0.388 0.916 0.332 RESID 89 (A): -0.911 -0.115 ----- -0.166 -0.626 -0.381 RESID 90 (E): -1.003 0.004 ----- -1.083 -0.955 -0.303 RESID 91 (L): 0.688 -0.069 ----- 0.147 -0.464 0.302 RESID 92 (S): 1.859 -0.173 ----- -0.172 -0.422 0.284 RESID 93 (K): -0.143 -0.238 ----- -0.058 0.007 -0.587 RESID 94 (I): -2.500 -0.290 ----- 1.246 0.005 -0.791 RESID 95 (A): -2.483 -0.265 ----- 0.690 0.011 -0.075 RESID 96 (E): -1.635 0.010 ----- -2.411 -1.873 -0.189 RESID 97 (D): 1.611 -0.359 ----- -0.079 -3.342 -0.402 RESID 98 (D): 3.229 0.060 ----- -0.954 -1.832 -0.127 RESID 99 (S): 0.217 0.044 ----- 0.701 0.620 0.453 RESID 100 (L): -1.677 0.434 ----- -2.466 2.536 -0.293 RESID 101 (N): 3.607 0.032 ----- -2.109 -0.404 0.295 RESID 102 (G): -3.689 ----- ----- 3.057 ----- -0.035 RESID 103 (I): -0.067 0.108 ----- 2.300 0.217 -0.317 RESID 104 (Q): 2.019 0.123 ----- -1.061 -0.032 -0.205 RESID 105 (K): -1.471 -0.376 ----- 0.763 1.278 0.474 RESID 106 (A): ----- -0.174 ----- -3.280 1.505 ----- RESID 107 (Q): -1.860 0.618 ----- -4.166 0.095 0.170 RESID 108 (K): 0.772 -0.051 ----- 0.070 0.346 0.215 RESID 109 (I): 0.969 -0.225 ----- 1.714 1.825 0.320 RESID 110 (Q): -0.065 -0.051 ----- -0.054 -0.093 -0.323 RESID 111 (A): -2.079 -0.059 ----- -0.381 -0.476 -0.760 RESID 112 (I): 1.902 -0.028 ----- -0.325 0.761 -0.688 RESID 113 (Y): 1.511 -0.305 ----- 1.231 -0.523 0.481 RESID 114 (K): -2.440 -0.008 ----- -0.035 0.178 -0.249 RESID 115 (T): -6.889 0.038 ----- 0.985 2.337 0.240 RESID 116 (L): -1.768 0.357 ----- -1.926 0.349 -0.093 RESID 117 (P): ----- 0.028 ----- -0.540 -0.160 ----- RESID 118 (Q): 4.360 -0.356 ----- ----- 0.037 0.174 RESID 119 (S): -3.270 -0.321 ----- -0.598 -0.947 0.311 RESID 120 (V): 1.316 0.060 ----- 0.252 0.300 -0.736 RESID 121 (K): -0.472 -0.197 ----- 0.590 -0.126 -0.268 RESID 122 (D): -1.743 -0.095 ----- -0.670 -1.583 0.160 RESID 123 (E): 0.654 -0.135 ----- 0.828 1.066 -0.564 RESID 124 (L): 0.582 -0.506 ----- 0.419 -0.686 -0.015 RESID 125 (E): -2.748 0.047 ----- -1.169 -0.561 -0.338 RESID 126 (K): -0.023 -0.001 ----- -0.055 -0.431 -0.201 RESID 127 (G): -0.807 ----- ----- -1.397 ----- -0.299 RESID 128 (I): -2.046 -0.161 ----- 2.528 2.155 -0.183 RESID 129 (G): -2.636 ----- ----- -0.681 ----- -0.538 RESID 130 (P): ----- 0.005 ----- -0.359 -0.651 ----- RESID 131 (A): 1.494 -0.011 ----- 0.039 1.024 0.239 RESID 132 (V): -1.531 0.078 ----- -1.362 0.621 -0.167 RESID 133 (P): ----- -0.317 ----- 0.851 -0.442 ----- DATA CS_STAT_INFO N RMS: 2.528 ppm Count: 118 Average Difference: 0.269 +/- 2.525 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 135 Average Difference: 0.036 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.293 ppm Count: 128 Average Difference: 0.221 +/- 1.279 ppm DATA CS_STAT_INFO CB RMS: 1.087 ppm Count: 123 Average Difference: 0.245 +/- 1.063 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 119 Average Difference: 0.123 +/- 0.492 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.560 4.560 4.869 -0.309 RESID 2 (D): CA 53.200 53.200 53.685 -0.485 RESID 2 (D): CB 39.400 39.400 42.433 -3.033 RESID 2 (D): H 8.195 8.195 8.214 -0.019 RESID 3 (T): N 116.354 116.354 115.619 0.735 RESID 3 (T): HA 4.304 4.304 4.434 -0.130 RESID 3 (T): CA 59.975 59.975 61.109 -1.134 RESID 3 (T): CB 69.280 69.280 68.653 0.627 RESID 3 (T): H 7.870 7.870 8.096 -0.226 RESID 4 (P): HA 4.481 4.481 4.678 -0.197 RESID 4 (P): CA 61.363 61.363 61.824 -0.461 RESID 4 (P): CB 29.998 29.998 31.036 -1.038 RESID 8 (P): HA 4.116 4.116 3.311 0.805 RESID 8 (P): CA 65.392 65.392 62.125 3.267 RESID 8 (P): CB 31.976 31.976 31.417 0.559 RESID 9 (F): N 109.414 109.414 124.474 -15.060 RESID 9 (F): HA 4.486 4.486 3.557 0.929 RESID 9 (F): CA 57.754 57.754 60.218 -2.464 RESID 9 (F): CB 37.396 37.396 38.466 -1.070 RESID 9 (F): H 6.203 6.203 8.357 -2.154 RESID 10 (L): N 117.913 117.913 112.767 5.146 RESID 10 (L): HA 4.295 4.295 4.096 0.199 RESID 10 (L): CA 52.749 52.749 53.770 -1.021 RESID 10 (L): CB 42.361 42.361 40.338 2.023 RESID 10 (L): H 6.980 6.980 7.476 -0.496 RESID 11 (A): N 123.765 123.765 122.844 0.921 RESID 11 (A): HA 3.865 3.865 4.005 -0.140 RESID 11 (A): CA 54.417 54.417 53.232 1.185 RESID 11 (A): CB 17.938 17.938 18.673 -0.735 RESID 11 (A): H 6.998 6.998 7.406 -0.408 RESID 12 (G): N 112.408 112.408 109.447 2.961 RESID 12 (G): CA 45.234 45.234 44.684 0.550 RESID 12 (G): H 8.746 8.746 8.432 0.314 RESID 13 (A): N 123.861 123.861 123.180 0.681 RESID 13 (A): HA 4.579 4.579 5.047 -0.468 RESID 13 (A): CA 50.797 50.797 50.235 0.562 RESID 13 (A): CB 18.003 18.003 20.043 -2.040 RESID 13 (A): H 7.904 7.904 7.889 0.015 RESID 14 (P): HA 4.487 4.487 4.643 -0.156 RESID 14 (P): CA 62.432 62.432 62.117 0.315 RESID 14 (P): CB 32.436 32.436 32.871 -0.435 RESID 15 (Q): N 121.929 121.929 120.429 1.500 RESID 15 (Q): HA 3.934 3.934 3.977 -0.043 RESID 15 (Q): CA 59.199 59.199 60.116 -0.917 RESID 15 (Q): CB 28.505 28.505 28.455 0.050 RESID 15 (Q): H 8.878 8.878 8.921 -0.043 RESID 16 (D): N 115.696 115.696 118.507 -2.811 RESID 16 (D): HA 4.284 4.284 4.413 -0.129 RESID 16 (D): CA 56.587 56.587 57.740 -1.153 RESID 16 (D): CB 38.294 38.294 40.362 -2.068 RESID 16 (D): H 8.952 8.952 8.777 0.175 RESID 17 (V): N 123.529 123.529 119.610 3.919 RESID 17 (V): HA 3.876 3.876 3.856 0.020 RESID 17 (V): CA 65.943 65.943 65.828 0.115 RESID 17 (V): CB 31.636 31.636 32.216 -0.580 RESID 17 (V): H 7.339 7.339 7.693 -0.354 RESID 18 (V): N 119.813 119.813 121.470 -1.657 RESID 18 (V): HA 3.311 3.311 3.735 -0.424 RESID 18 (V): CA 67.455 67.455 67.419 0.036 RESID 18 (V): CB 31.677 31.677 31.163 0.514 RESID 18 (V): H 7.319 7.319 8.406 -1.087 RESID 19 (K): N 117.257 117.257 120.295 -3.038 RESID 19 (K): HA 4.031 4.031 4.135 -0.104 RESID 19 (K): CA 59.735 59.735 59.179 0.556 RESID 19 (K): CB 32.444 32.444 31.791 0.653 RESID 19 (K): H 8.527 8.527 8.391 0.136 RESID 20 (A): N 120.943 120.943 121.794 -0.851 RESID 20 (A): HA 3.961 3.961 3.964 -0.003 RESID 20 (A): CA 55.018 55.018 54.906 0.112 RESID 20 (A): CB 18.176 18.176 17.803 0.373 RESID 20 (A): H 7.436 7.436 7.455 -0.019 RESID 21 (F): N 121.447 121.447 119.742 1.705 RESID 21 (F): HA 2.814 2.814 3.995 -1.181 RESID 21 (F): CA 60.563 60.563 61.029 -0.466 RESID 21 (F): CB 37.747 37.747 38.835 -1.088 RESID 21 (F): H 7.709 7.709 8.389 -0.680 RESID 22 (F): N 115.993 115.993 119.169 -3.176 RESID 22 (F): HA 3.760 3.760 3.312 0.448 RESID 22 (F): CA 62.463 62.463 61.808 0.655 RESID 22 (F): CB 38.280 38.280 38.497 -0.217 RESID 22 (F): H 7.500 7.500 8.490 -0.990 RESID 23 (E): N 120.666 120.666 119.801 0.865 RESID 23 (E): HA 3.940 3.940 3.923 0.017 RESID 23 (E): CA 58.700 58.700 59.432 -0.732 RESID 23 (E): CB 28.070 28.070 29.665 -1.595 RESID 23 (E): H 8.306 8.306 8.321 -0.015 RESID 24 (L): N 124.143 124.143 121.245 2.898 RESID 24 (L): HA 3.725 3.725 3.963 -0.238 RESID 24 (L): CA 58.092 58.092 57.694 0.398 RESID 24 (L): CB 40.996 40.996 41.932 -0.936 RESID 24 (L): H 7.479 7.479 7.816 -0.337 RESID 25 (L): N 116.878 116.878 119.284 -2.406 RESID 25 (L): HA 3.522 3.522 3.891 -0.369 RESID 25 (L): CA 57.826 57.826 57.531 0.295 RESID 25 (L): CB 41.024 41.024 40.743 0.281 RESID 25 (L): H 7.347 7.347 8.334 -0.987 RESID 26 (K): N 118.460 118.460 118.935 -0.475 RESID 26 (K): HA 3.961 3.961 4.019 -0.058 RESID 26 (K): CA 58.700 58.700 58.743 -0.043 RESID 26 (K): CB 32.151 32.151 31.672 0.479 RESID 26 (K): H 7.528 7.528 8.223 -0.695 RESID 27 (K): N 121.136 121.136 118.255 2.881 RESID 27 (K): HA 3.964 3.964 4.133 -0.169 RESID 27 (K): CA 58.842 58.842 58.746 0.096 RESID 27 (K): CB 31.953 31.953 32.847 -0.894 RESID 27 (K): H 8.122 8.122 7.636 0.486 RESID 28 (D): N 116.768 116.768 117.142 -0.374 RESID 28 (D): HA 4.622 4.622 4.895 -0.273 RESID 28 (D): CA 52.540 52.540 53.576 -1.036 RESID 28 (D): CB 37.756 37.756 40.662 -2.906 RESID 28 (D): H 7.786 7.786 7.616 0.170 RESID 29 (E): N 119.405 119.405 119.888 -0.483 RESID 29 (E): HA 4.052 4.052 4.068 -0.016 RESID 29 (E): CA 59.400 59.400 58.808 0.592 RESID 29 (E): CB 28.547 28.547 28.930 -0.383 RESID 29 (E): H 7.231 7.231 7.812 -0.581 RESID 30 (T): N 105.811 105.811 109.443 -3.632 RESID 30 (T): HA 4.421 4.421 4.310 0.111 RESID 30 (T): CA 61.089 61.089 61.924 -0.835 RESID 30 (T): CB 68.781 68.781 68.899 -0.118 RESID 30 (T): H 7.894 7.894 8.104 -0.210 RESID 31 (K): N 122.194 122.194 122.810 -0.616 RESID 31 (K): HA 4.485 4.485 4.375 0.110 RESID 31 (K): CA 56.190 56.190 55.715 0.475 RESID 31 (K): CB 34.060 34.060 32.857 1.203 RESID 31 (K): H 7.650 7.650 7.590 0.060 RESID 32 (T): N 109.072 109.072 113.331 -4.259 RESID 32 (T): HA 4.233 4.233 4.431 -0.198 RESID 32 (T): CA 60.798 60.798 60.462 0.336 RESID 32 (T): CB 70.446 70.446 70.588 -0.142 RESID 32 (T): H 7.787 7.787 7.942 -0.155 RESID 33 (D): N 120.385 120.385 122.375 -1.990 RESID 33 (D): HA 4.594 4.594 4.443 0.151 RESID 33 (D): CA 58.770 58.770 59.191 -0.421 RESID 33 (D): CB 37.192 37.192 39.546 -2.354 RESID 33 (D): H 9.280 9.280 9.003 0.277 RESID 34 (P): HA 4.268 4.268 4.574 -0.306 RESID 34 (P): CA 65.956 65.956 65.748 0.208 RESID 34 (P): CB 31.185 31.185 31.303 -0.118 RESID 35 (E): N 116.576 116.576 118.924 -2.348 RESID 35 (E): HA 3.936 3.936 4.136 -0.200 RESID 35 (E): CA 58.500 58.500 59.791 -1.291 RESID 35 (E): CB 29.201 29.201 29.217 -0.016 RESID 35 (E): H 7.019 7.019 8.638 -1.619 RESID 36 (I): N 122.127 122.127 120.132 1.995 RESID 36 (I): HA 3.606 3.606 3.661 -0.055 RESID 36 (I): CA 65.649 65.649 65.686 -0.037 RESID 36 (I): CB 38.181 38.181 38.145 0.036 RESID 36 (I): H 8.369 8.369 8.463 -0.094 RESID 37 (E): N 117.968 117.968 120.010 -2.042 RESID 37 (E): HA 3.924 3.924 3.452 0.472 RESID 37 (E): CA 59.520 59.520 59.611 -0.091 RESID 37 (E): CB 28.326 28.326 29.118 -0.792 RESID 37 (E): H 8.353 8.353 8.388 -0.035 RESID 38 (K): N 118.828 118.828 119.839 -1.011 RESID 38 (K): HA 4.094 4.094 3.822 0.272 RESID 38 (K): CA 59.700 59.700 59.645 0.055 RESID 38 (K): CB 32.180 32.180 32.268 -0.088 RESID 38 (K): H 7.520 7.520 8.001 -0.481 RESID 39 (D): N 120.922 120.922 119.645 1.277 RESID 39 (D): HA 4.447 4.447 4.389 0.058 RESID 39 (D): CA 56.500 56.500 57.275 -0.775 RESID 39 (D): CB 38.908 38.908 40.862 -1.954 RESID 39 (D): H 7.848 7.848 7.510 0.338 RESID 40 (L): N 123.185 123.185 119.931 3.254 RESID 40 (L): HA 4.148 4.148 4.181 -0.033 RESID 40 (L): CA 58.298 58.298 58.348 -0.050 RESID 40 (L): CB 42.370 42.370 41.132 1.238 RESID 40 (L): H 8.976 8.976 8.037 0.939 RESID 41 (D): N 119.246 119.246 118.723 0.523 RESID 41 (D): HA 4.227 4.227 4.006 0.221 RESID 41 (D): CA 56.998 56.998 56.999 -0.001 RESID 41 (D): CB 39.586 39.586 40.338 -0.752 RESID 41 (D): H 8.611 8.611 7.703 0.908 RESID 42 (A): N 119.387 119.387 122.164 -2.777 RESID 42 (A): HA 4.066 4.066 4.003 0.063 RESID 42 (A): CA 54.622 54.622 54.898 -0.276 RESID 42 (A): CB 18.006 18.006 18.056 -0.050 RESID 42 (A): H 7.614 7.614 7.884 -0.270 RESID 43 (W): N 120.382 120.382 116.419 3.963 RESID 43 (W): HA 4.227 4.227 4.510 -0.283 RESID 43 (W): CA 61.613 61.613 57.467 4.146 RESID 43 (W): CB 28.230 28.230 29.244 -1.014 RESID 43 (W): H 8.121 8.121 7.478 0.643 RESID 44 (V): N 120.028 120.028 122.722 -2.694 RESID 44 (V): HA 2.863 2.863 2.802 0.061 RESID 44 (V): CA 65.694 65.694 66.183 -0.489 RESID 44 (V): CB 30.825 30.825 31.145 -0.320 RESID 44 (V): H 9.040 9.040 7.341 1.699 RESID 45 (D): N 118.438 118.438 119.582 -1.144 RESID 45 (D): HA 4.319 4.319 4.361 -0.042 RESID 45 (D): CA 56.000 56.000 56.377 -0.377 RESID 45 (D): CB 38.500 38.500 40.822 -2.322 RESID 45 (D): H 7.485 7.485 8.300 -0.815 RESID 46 (T): N 110.299 110.299 112.741 -2.442 RESID 46 (T): HA 4.180 4.180 4.323 -0.143 RESID 46 (T): CA 63.252 63.252 63.222 0.030 RESID 46 (T): CB 70.112 70.112 69.296 0.816 RESID 46 (T): H 7.580 7.580 7.653 -0.073 RESID 47 (L): N 120.158 120.158 122.127 -1.969 RESID 47 (L): HA 3.838 3.838 4.213 -0.374 RESID 47 (L): CA 55.604 55.604 56.114 -0.510 RESID 47 (L): CB 43.115 43.115 42.376 0.739 RESID 47 (L): H 7.022 7.022 7.697 -0.675 RESID 48 (G): N 104.927 104.927 106.513 -1.586 RESID 48 (G): CA 44.500 44.500 44.917 -0.417 RESID 48 (G): H 7.667 7.667 7.775 -0.108 RESID 49 (G): N 108.141 108.141 110.634 -2.493 RESID 49 (G): CA 46.819 46.819 44.921 1.898 RESID 49 (G): H 8.533 8.533 7.842 0.691 RESID 50 (D): N 122.133 122.133 122.167 -0.034 RESID 50 (D): HA 4.821 4.821 4.253 0.568 RESID 50 (D): CA 52.962 52.962 56.388 -3.426 RESID 50 (D): CB 39.400 39.400 40.684 -1.284 RESID 50 (D): H 8.335 8.335 8.569 -0.234 RESID 51 (Y): N 116.727 116.727 118.857 -2.130 RESID 51 (Y): HA 4.026 4.026 4.024 0.002 RESID 51 (Y): CA 62.982 62.982 58.782 4.200 RESID 51 (Y): CB 38.425 38.425 36.495 1.930 RESID 51 (Y): H 7.307 7.307 7.422 -0.115 RESID 52 (K): N 119.945 119.945 119.661 0.284 RESID 52 (K): HA 3.881 3.881 3.984 -0.103 RESID 52 (K): CA 60.138 60.138 59.704 0.434 RESID 52 (K): CB 32.016 32.016 31.743 0.273 RESID 52 (K): H 8.370 8.370 7.825 0.545 RESID 53 (A): N 121.977 121.977 122.339 -0.362 RESID 53 (A): HA 4.098 4.098 4.312 -0.214 RESID 53 (A): CA 55.203 55.203 54.569 0.633 RESID 53 (A): CB 17.795 17.795 18.355 -0.560 RESID 53 (A): H 7.913 7.913 7.972 -0.059 RESID 54 (K): N 117.600 117.600 119.829 -2.229 RESID 54 (K): HA 4.075 4.075 4.010 0.065 RESID 54 (K): CA 59.428 59.428 59.257 0.171 RESID 54 (K): CB 33.451 33.451 31.765 1.686 RESID 54 (K): H 7.963 7.963 7.609 0.354 RESID 55 (F): N 123.083 123.083 119.675 3.408 RESID 55 (F): HA 3.917 3.917 4.126 -0.209 RESID 55 (F): CA 60.008 60.008 60.208 -0.200 RESID 55 (F): CB 39.665 39.665 38.954 0.711 RESID 55 (F): H 8.967 8.967 8.308 0.659 RESID 56 (E): N 118.603 118.603 118.658 -0.055 RESID 56 (E): HA 3.705 3.705 3.520 0.185 RESID 56 (E): CA 58.898 58.898 59.537 -0.639 RESID 56 (E): CB 27.915 27.915 29.272 -1.357 RESID 56 (E): H 8.514 8.514 8.131 0.383 RESID 57 (T): N 117.055 117.055 116.735 0.320 RESID 57 (T): HA 3.803 3.803 3.973 -0.170 RESID 57 (T): CA 66.912 66.912 66.130 0.782 RESID 57 (T): CB 68.800 68.800 68.359 0.441 RESID 57 (T): H 7.997 7.997 7.986 0.011 RESID 58 (F): N 123.608 123.608 122.216 1.392 RESID 58 (F): HA 4.310 4.310 4.204 0.106 RESID 58 (F): CA 60.800 60.800 62.748 -1.948 RESID 58 (F): CB 38.994 38.994 38.803 0.191 RESID 58 (F): H 7.898 7.898 8.844 -0.946 RESID 59 (K): N 119.410 119.410 120.410 -1.000 RESID 59 (K): HA 3.411 3.411 4.120 -0.709 RESID 59 (K): CA 59.959 59.959 59.916 0.043 RESID 59 (K): CB 31.609 31.609 32.116 -0.507 RESID 59 (K): H 8.337 8.337 8.611 -0.274 RESID 60 (K): N 119.497 119.497 118.686 0.811 RESID 60 (K): HA 3.837 3.837 3.899 -0.062 RESID 60 (K): CA 59.698 59.698 59.812 -0.113 RESID 60 (K): CB 32.297 32.297 32.256 0.041 RESID 60 (K): H 7.612 7.612 7.908 -0.296 RESID 61 (E): N 120.540 120.540 119.808 0.732 RESID 61 (E): HA 3.998 3.998 3.953 0.045 RESID 61 (E): CA 58.700 58.700 59.442 -0.742 RESID 61 (E): CB 28.053 28.053 29.485 -1.432 RESID 61 (E): H 8.071 8.071 8.005 0.066 RESID 62 (M): N 121.290 121.290 120.208 1.082 RESID 62 (M): HA 4.097 4.097 4.141 -0.044 RESID 62 (M): CA 57.200 57.200 58.410 -1.210 RESID 62 (M): CB 31.803 31.803 32.434 -0.631 RESID 62 (M): H 8.133 8.133 8.514 -0.381 RESID 63 (K): N 120.378 120.378 118.372 2.006 RESID 63 (K): HA 3.945 3.945 3.986 -0.041 RESID 63 (K): CA 59.000 59.000 59.576 -0.576 RESID 63 (K): CB 32.010 32.010 32.162 -0.152 RESID 63 (K): H 7.842 7.842 8.334 -0.492 RESID 64 (A): N 122.025 122.025 122.864 -0.839 RESID 64 (A): HA 4.140 4.140 4.106 0.034 RESID 64 (A): CA 54.860 54.860 55.259 -0.399 RESID 64 (A): CB 17.803 17.803 18.072 -0.269 RESID 64 (A): H 7.664 7.664 8.207 -0.543 RESID 65 (K): N 119.948 119.948 119.667 0.281 RESID 65 (K): HA 3.999 3.999 3.965 0.034 RESID 65 (K): CA 58.722 58.722 59.834 -1.112 RESID 65 (K): CB 31.998 31.998 32.536 -0.538 RESID 65 (K): H 7.982 7.982 8.279 -0.297 RESID 66 (E): N 118.632 118.632 119.080 -0.448 RESID 66 (E): HA 4.034 4.034 3.990 0.044 RESID 66 (E): CA 58.922 58.922 59.705 -0.783 RESID 66 (E): CB 27.846 27.846 29.534 -1.688 RESID 66 (E): H 8.261 8.261 8.192 0.069 RESID 67 (A): HA 4.181 4.181 3.958 0.223 RESID 67 (A): CA 54.887 54.887 55.373 -0.486 RESID 67 (A): CB 17.858 17.858 18.064 -0.206 RESID 68 (E): N 119.398 119.398 119.570 -0.172 RESID 68 (E): HA 3.911 3.911 4.020 -0.109 RESID 68 (E): CA 58.632 58.632 59.511 -0.879 RESID 68 (E): CB 28.262 28.262 29.706 -1.444 RESID 68 (E): H 7.829 7.829 8.045 -0.216 RESID 69 (L): N 119.871 119.871 120.721 -0.850 RESID 69 (L): HA 4.038 4.038 3.969 0.069 RESID 69 (L): CA 58.087 58.087 58.184 -0.097 RESID 69 (L): CB 41.580 41.580 41.694 -0.114 RESID 69 (L): H 8.428 8.428 8.394 0.034 RESID 70 (A): N 122.464 122.464 121.552 0.912 RESID 70 (A): HA 4.160 4.160 4.091 0.069 RESID 70 (A): CA 54.831 54.831 55.068 -0.237 RESID 70 (A): CB 18.000 18.000 18.248 -0.248 RESID 70 (A): H 8.091 8.091 8.506 -0.415 RESID 71 (K): N 119.708 119.708 119.885 -0.177 RESID 71 (K): HA 4.087 4.087 4.027 0.060 RESID 71 (K): CA 58.836 58.836 59.531 -0.695 RESID 71 (K): CB 31.610 31.610 32.573 -0.963 RESID 71 (K): H 7.674 7.674 8.222 -0.548 RESID 72 (A): N 122.287 122.287 121.894 0.393 RESID 72 (A): HA 4.131 4.131 4.037 0.094 RESID 72 (A): CA 54.745 54.745 55.145 -0.400 RESID 72 (A): CB 17.735 17.735 18.309 -0.574 RESID 72 (A): H 7.902 7.902 8.053 -0.151 RESID 73 (H): N 118.207 118.207 117.864 0.343 RESID 73 (H): HA 4.393 4.393 4.151 0.242 RESID 73 (H): CA 58.011 58.011 60.212 -2.201 RESID 73 (H): CB 28.480 28.480 29.836 -1.356 RESID 73 (H): H 8.458 8.458 8.613 -0.155 RESID 74 (E): N 119.264 119.264 119.564 -0.300 RESID 74 (E): HA 3.906 3.906 3.966 -0.060 RESID 74 (E): CA 58.828 58.828 59.968 -1.140 RESID 74 (E): CB 27.939 27.939 29.435 -1.496 RESID 74 (E): H 8.226 8.226 8.560 -0.334 RESID 75 (E): N 122.303 122.303 119.231 3.072 RESID 75 (E): HA 4.083 4.083 4.047 0.036 RESID 75 (E): CA 58.251 58.251 59.051 -0.800 RESID 75 (E): CB 28.219 28.219 29.614 -1.395 RESID 75 (E): H 7.919 7.919 8.091 -0.172 RESID 76 (A): N 121.624 121.624 121.277 0.347 RESID 76 (A): HA 3.997 3.997 4.154 -0.157 RESID 76 (A): CA 54.697 54.697 54.691 0.006 RESID 76 (A): CB 17.587 17.587 18.692 -1.105 RESID 76 (A): H 7.671 7.671 7.697 -0.026 RESID 77 (V): N 119.173 119.173 119.372 -0.199 RESID 77 (V): HA 3.804 3.804 3.642 0.162 RESID 77 (V): CA 64.432 64.432 65.791 -1.359 RESID 77 (V): CB 32.372 32.372 31.693 0.679 RESID 77 (V): H 8.045 8.045 8.492 -0.447 RESID 78 (A): N 126.902 126.902 121.905 4.997 RESID 78 (A): HA 4.044 4.044 4.078 -0.034 RESID 78 (A): CA 54.153 54.153 54.838 -0.685 RESID 78 (A): CB 18.323 18.323 18.620 -0.297 RESID 78 (A): H 8.138 8.138 8.000 0.138 RESID 79 (K): N 114.908 114.908 115.884 -0.976 RESID 79 (K): HA 4.313 4.313 4.398 -0.085 RESID 79 (K): CA 55.600 55.600 56.702 -1.102 RESID 79 (K): CB 32.718 32.718 32.702 0.016 RESID 79 (K): H 7.198 7.198 7.607 -0.409 RESID 80 (M): N 120.096 120.096 121.243 -1.147 RESID 80 (M): HA 4.418 4.418 4.482 -0.064 RESID 80 (M): CA 56.500 56.500 57.437 -0.937 RESID 80 (M): CB 33.887 33.887 34.620 -0.732 RESID 80 (M): H 7.541 7.541 8.217 -0.676 RESID 81 (T): N 113.534 113.534 112.239 1.295 RESID 81 (T): HA 4.346 4.346 4.878 -0.532 RESID 81 (T): CA 61.327 61.327 58.332 2.995 RESID 81 (T): CB 68.579 68.579 70.415 -1.836 RESID 81 (T): H 9.290 9.290 7.725 1.565 RESID 82 (P): HA 4.052 4.052 4.281 -0.229 RESID 82 (P): CA 65.940 65.940 65.412 0.528 RESID 82 (P): CB 31.828 31.828 31.933 -0.105 RESID 83 (E): N 116.084 116.084 119.068 -2.984 RESID 83 (E): HA 3.967 3.967 4.058 -0.091 RESID 83 (E): CA 59.600 59.600 59.655 -0.055 RESID 83 (E): CB 28.316 28.316 28.184 0.132 RESID 83 (E): H 8.662 8.662 8.930 -0.268 RESID 84 (A): N 124.175 124.175 123.586 0.589 RESID 84 (A): HA 4.057 4.057 4.104 -0.047 RESID 84 (A): CA 55.000 55.000 54.488 0.512 RESID 84 (A): CB 18.595 18.595 18.026 0.569 RESID 84 (A): H 7.695 7.695 8.098 -0.403 RESID 85 (K): N 118.796 118.796 119.245 -0.449 RESID 85 (K): HA 3.760 3.760 4.008 -0.248 RESID 85 (K): CA 60.277 60.277 59.002 1.275 RESID 85 (K): CB 32.764 32.764 31.809 0.955 RESID 85 (K): H 8.529 8.529 7.737 0.792 RESID 86 (K): N 119.995 119.995 118.497 1.498 RESID 86 (K): HA 4.003 4.003 3.991 0.012 RESID 86 (K): CA 59.200 59.200 59.364 -0.164 RESID 86 (K): CB 32.356 32.356 31.989 0.367 RESID 86 (K): H 7.835 7.835 7.569 0.266 RESID 87 (A): N 121.918 121.918 121.902 0.016 RESID 87 (A): HA 4.089 4.089 4.201 -0.112 RESID 87 (A): CA 54.663 54.663 55.311 -0.648 RESID 87 (A): CB 18.759 18.759 18.239 0.520 RESID 87 (A): H 7.564 7.564 8.200 -0.636 RESID 88 (D): N 116.921 116.921 119.092 -2.171 RESID 88 (D): HA 4.187 4.187 4.450 -0.263 RESID 88 (D): CA 57.581 57.581 56.585 0.996 RESID 88 (D): CB 41.453 41.453 40.794 0.659 RESID 88 (D): H 8.819 8.819 8.476 0.343 RESID 89 (A): N 122.006 122.006 123.264 -1.258 RESID 89 (A): HA 4.066 4.066 4.039 0.027 RESID 89 (A): CA 55.187 55.187 55.179 0.008 RESID 89 (A): CB 17.760 17.760 18.440 -0.680 RESID 89 (A): H 7.993 7.993 8.387 -0.394 RESID 90 (E): N 118.271 118.271 118.812 -0.541 RESID 90 (E): HA 4.009 4.009 4.019 -0.010 RESID 90 (E): CA 58.693 58.693 59.029 -0.336 RESID 90 (E): CB 28.499 28.499 29.273 -0.774 RESID 90 (E): H 7.748 7.748 7.995 -0.247 RESID 91 (L): N 120.597 120.597 121.139 -0.542 RESID 91 (L): HA 3.963 3.963 4.020 -0.057 RESID 91 (L): CA 58.115 58.115 58.053 0.062 RESID 91 (L): CB 41.618 41.618 41.859 -0.241 RESID 91 (L): H 8.433 8.433 8.462 -0.029 RESID 92 (S): N 115.986 115.986 114.631 1.355 RESID 92 (S): HA 4.029 4.029 4.217 -0.188 RESID 92 (S): CA 61.657 61.657 61.977 -0.320 RESID 92 (S): CB 62.726 62.726 63.067 -0.341 RESID 92 (S): H 8.553 8.553 8.347 0.206 RESID 93 (K): N 120.638 120.638 121.296 -0.658 RESID 93 (K): HA 3.854 3.854 4.161 -0.307 RESID 93 (K): CA 59.000 59.000 58.740 0.259 RESID 93 (K): CB 32.243 32.243 31.731 0.512 RESID 93 (K): H 7.466 7.466 8.176 -0.710 RESID 94 (I): N 118.236 118.236 119.988 -1.752 RESID 94 (I): HA 3.733 3.733 4.017 -0.284 RESID 94 (I): CA 63.836 63.836 62.994 0.842 RESID 94 (I): CB 38.142 38.142 38.086 0.056 RESID 94 (I): H 7.157 7.157 7.973 -0.816 RESID 95 (A): N 119.817 119.817 120.909 -1.092 RESID 95 (A): HA 3.812 3.812 4.078 -0.266 RESID 95 (A): CA 55.322 55.322 54.478 0.844 RESID 95 (A): CB 18.397 18.397 18.668 -0.271 RESID 95 (A): H 7.829 7.829 7.728 0.101 RESID 96 (E): N 113.237 113.237 116.694 -3.457 RESID 96 (E): HA 4.269 4.269 4.235 0.034 RESID 96 (E): CA 54.700 54.700 58.023 -3.323 RESID 96 (E): CB 28.568 28.568 30.233 -1.665 RESID 96 (E): H 7.550 7.550 7.933 -0.383 RESID 97 (D): N 120.540 120.540 118.184 2.356 RESID 97 (D): HA 4.432 4.432 4.886 -0.454 RESID 97 (D): CA 54.130 54.130 53.413 0.717 RESID 97 (D): CB 39.731 39.731 41.726 -1.995 RESID 97 (D): H 7.272 7.272 7.492 -0.220 RESID 98 (D): N 125.783 125.783 122.372 3.411 RESID 98 (D): HA 4.657 4.657 4.607 0.050 RESID 98 (D): CA 54.640 54.640 55.696 -1.056 RESID 98 (D): CB 39.220 39.220 40.956 -1.736 RESID 98 (D): H 8.542 8.542 8.802 -0.260 RESID 99 (S): N 115.044 115.044 114.055 0.989 RESID 99 (S): HA 4.401 4.401 4.347 0.054 RESID 99 (S): CA 59.404 59.404 58.959 0.445 RESID 99 (S): CB 64.033 64.033 63.413 0.620 RESID 99 (S): H 8.799 8.799 8.003 0.796 RESID 100 (L): N 121.409 121.409 122.581 -1.172 RESID 100 (L): HA 4.652 4.652 4.248 0.404 RESID 100 (L): CA 52.837 52.837 54.835 -1.998 RESID 100 (L): CB 45.132 45.132 42.106 3.026 RESID 100 (L): H 7.105 7.105 7.411 -0.306 RESID 101 (N): N 121.800 121.800 118.715 3.085 RESID 101 (N): HA 4.701 4.701 4.695 0.006 RESID 101 (N): CA 51.205 51.205 53.255 -2.050 RESID 101 (N): CB 38.435 38.435 39.482 -1.047 RESID 101 (N): H 8.632 8.632 8.334 0.298 RESID 102 (G): N 105.125 105.125 109.455 -4.330 RESID 102 (G): CA 48.004 48.004 45.077 2.927 RESID 102 (G): H 8.687 8.687 8.736 -0.049 RESID 103 (I): N 123.494 123.494 123.043 0.451 RESID 103 (I): HA 3.824 3.824 3.706 0.118 RESID 103 (I): CA 64.189 64.189 62.115 2.074 RESID 103 (I): CB 38.158 38.158 38.363 -0.205 RESID 103 (I): H 7.677 7.677 8.062 -0.385 RESID 104 (Q): N 120.535 120.535 118.450 2.085 RESID 104 (Q): HA 4.018 4.018 3.869 0.149 RESID 104 (Q): CA 58.376 58.376 59.131 -0.755 RESID 104 (Q): CB 28.031 28.031 28.018 0.013 RESID 104 (Q): H 8.428 8.428 8.676 -0.248 RESID 105 (K): N 118.211 118.211 119.701 -1.490 RESID 105 (K): HA 3.615 3.615 3.996 -0.381 RESID 105 (K): CA 60.525 60.525 59.412 1.113 RESID 105 (K): CB 33.527 33.527 32.304 1.223 RESID 105 (K): H 8.563 8.563 7.949 0.614 RESID 106 (A): HA 3.940 3.940 4.050 -0.110 RESID 106 (A): CA 51.537 51.537 54.910 -3.373 RESID 106 (A): CB 19.300 19.300 17.973 1.327 RESID 107 (Q): N 117.717 117.717 119.712 -1.995 RESID 107 (Q): HA 4.556 4.556 3.913 0.643 RESID 107 (Q): CA 55.000 55.000 59.157 -4.157 RESID 107 (Q): CB 28.769 28.769 28.614 0.155 RESID 107 (Q): H 8.666 8.666 8.736 -0.070 RESID 108 (K): N 120.998 120.998 120.222 0.776 RESID 108 (K): HA 3.994 3.994 3.999 -0.005 RESID 108 (K): CA 59.519 59.519 59.679 -0.161 RESID 108 (K): CB 32.635 32.635 32.323 0.312 RESID 108 (K): H 8.065 8.065 7.760 0.305 RESID 109 (I): N 120.913 120.913 119.054 1.859 RESID 109 (I): HA 3.493 3.493 3.688 -0.195 RESID 109 (I): CA 65.669 65.669 63.817 1.852 RESID 109 (I): CB 38.153 38.153 36.449 1.704 RESID 109 (I): H 8.560 8.560 8.241 0.319 RESID 110 (Q): N 118.820 118.820 119.118 -0.298 RESID 110 (Q): HA 3.993 3.993 4.016 -0.023 RESID 110 (Q): CA 58.900 58.900 59.234 -0.334 RESID 110 (Q): CB 28.128 28.128 28.518 -0.390 RESID 110 (Q): H 8.130 8.130 8.363 -0.233 RESID 111 (A): N 120.358 120.358 122.082 -1.724 RESID 111 (A): HA 4.031 4.031 4.150 -0.119 RESID 111 (A): CA 54.800 54.800 54.990 -0.190 RESID 111 (A): CB 17.970 17.970 18.631 -0.661 RESID 111 (A): H 7.655 7.655 8.240 -0.585 RESID 112 (I): N 117.936 117.936 114.966 2.970 RESID 112 (I): HA 3.730 3.730 3.962 -0.232 RESID 112 (I): CA 63.853 63.853 63.679 0.174 RESID 112 (I): CB 38.161 38.161 37.728 0.433 RESID 112 (I): H 7.486 7.486 8.166 -0.680 RESID 113 (Y): N 121.429 121.429 123.111 -1.682 RESID 113 (Y): HA 3.887 3.887 4.025 -0.138 RESID 113 (Y): CA 62.354 62.354 62.438 -0.083 RESID 113 (Y): CB 38.513 38.513 38.719 -0.206 RESID 113 (Y): H 8.601 8.601 8.492 0.109 RESID 114 (K): N 115.456 115.456 116.153 -0.697 RESID 114 (K): HA 4.048 4.048 4.072 -0.024 RESID 114 (K): CA 58.800 58.800 58.470 0.330 RESID 114 (K): CB 32.601 32.601 31.971 0.630 RESID 114 (K): H 7.882 7.882 8.097 -0.215 RESID 115 (T): N 106.935 106.935 113.904 -6.969 RESID 115 (T): HA 4.338 4.338 4.360 -0.022 RESID 115 (T): CA 61.624 61.624 61.530 0.094 RESID 115 (T): CB 70.127 70.127 68.913 1.214 RESID 115 (T): H 7.450 7.450 7.522 -0.072 RESID 116 (L): N 123.049 123.049 123.186 -0.137 RESID 116 (L): HA 4.498 4.498 4.871 -0.373 RESID 116 (L): CA 52.733 52.733 51.405 1.328 RESID 116 (L): CB 41.762 41.762 43.992 -2.230 RESID 116 (L): H 7.238 7.238 7.375 -0.137 RESID 117 (P): HA 4.482 4.482 4.449 0.033 RESID 117 (P): CA 62.190 62.190 62.242 -0.052 RESID 117 (P): CB 32.454 32.454 32.655 -0.201 RESID 118 (Q): N 124.699 124.699 119.936 4.763 RESID 118 (Q): HA 3.599 3.599 3.960 -0.361 RESID 118 (Q): CB 28.200 28.200 28.157 0.043 RESID 118 (Q): H 8.997 8.997 8.813 0.184 RESID 119 (S): N 112.132 112.132 115.315 -3.183 RESID 119 (S): HA 3.870 3.870 4.208 -0.338 RESID 119 (S): CA 61.300 61.300 61.127 0.173 RESID 119 (S): CB 61.791 61.791 62.616 -0.825 RESID 119 (S): H 8.756 8.756 8.297 0.459 RESID 120 (V): N 123.339 123.339 123.341 -0.002 RESID 120 (V): HA 3.823 3.823 3.826 -0.003 RESID 120 (V): CA 65.403 65.403 64.943 0.460 RESID 120 (V): CB 31.735 31.735 31.625 0.110 RESID 120 (V): H 6.866 6.866 7.674 -0.808 RESID 121 (K): N 120.053 120.053 119.975 0.078 RESID 121 (K): HA 3.655 3.655 3.900 -0.245 RESID 121 (K): CA 61.064 61.064 60.605 0.459 RESID 121 (K): CB 31.951 31.951 31.910 0.041 RESID 121 (K): H 7.805 7.805 7.856 -0.051 RESID 122 (D): N 117.269 117.269 118.862 -1.593 RESID 122 (D): HA 4.295 4.295 4.361 -0.066 RESID 122 (D): CA 56.694 56.694 57.474 -0.780 RESID 122 (D): CB 39.047 39.047 41.043 -1.996 RESID 122 (D): H 8.520 8.520 8.183 0.337 RESID 123 (E): N 119.790 119.790 118.996 0.794 RESID 123 (E): HA 3.988 3.988 4.118 -0.130 RESID 123 (E): CA 59.663 59.663 58.873 0.790 RESID 123 (E): CB 30.790 30.790 29.775 1.015 RESID 123 (E): H 7.499 7.499 8.124 -0.625 RESID 124 (L): N 118.211 118.211 118.042 0.169 RESID 124 (L): HA 3.993 3.993 4.507 -0.514 RESID 124 (L): CA 57.210 57.210 56.967 0.243 RESID 124 (L): CB 41.597 41.597 42.184 -0.587 RESID 124 (L): H 8.020 8.020 8.181 -0.161 RESID 125 (E): N 117.899 117.899 120.071 -2.172 RESID 125 (E): HA 4.018 4.018 4.036 -0.018 RESID 125 (E): CA 57.727 57.727 58.846 -1.119 RESID 125 (E): CB 28.412 28.412 29.284 -0.872 RESID 125 (E): H 8.060 8.060 8.318 -0.258 RESID 126 (K): N 118.123 118.123 118.545 -0.422 RESID 126 (K): HA 4.101 4.101 4.153 -0.052 RESID 126 (K): CA 57.453 57.453 56.995 0.458 RESID 126 (K): CB 32.551 32.551 32.687 -0.136 RESID 126 (K): H 7.657 7.657 7.792 -0.135 RESID 127 (G): N 106.728 106.728 108.477 -1.749 RESID 127 (G): CA 45.447 45.447 44.614 0.833 RESID 127 (G): H 7.880 7.880 7.995 -0.115 RESID 128 (I): N 117.946 117.946 121.408 -3.462 RESID 128 (I): HA 4.106 4.106 4.319 -0.213 RESID 128 (I): CA 61.075 61.075 59.313 1.762 RESID 128 (I): CB 38.968 38.968 36.516 2.452 RESID 128 (I): H 7.816 7.816 8.317 -0.501 RESID 129 (G): N 111.473 111.473 112.971 -1.498 RESID 129 (G): CA 44.442 44.442 44.681 -0.239 RESID 129 (G): H 7.950 7.950 8.297 -0.347 RESID 130 (P): HA 4.283 4.283 4.279 0.004 RESID 130 (P): CA 62.850 62.850 63.110 -0.260 RESID 130 (P): CB 31.610 31.610 31.982 -0.372 RESID 131 (A): N 123.923 123.923 126.189 -2.266 RESID 131 (A): HA 4.163 4.163 4.176 -0.013 RESID 131 (A): CA 52.313 52.313 52.468 -0.155 RESID 131 (A): CB 19.000 19.000 19.249 -0.249 RESID 131 (A): H 8.198 8.198 7.947 0.251 RESID 132 (V): N 119.517 119.517 122.121 -2.604 RESID 132 (V): HA 4.269 4.269 4.348 -0.079 RESID 132 (V): CA 59.423 59.423 60.911 -1.488 RESID 132 (V): CB 32.560 32.560 31.695 0.865 RESID 132 (V): H 7.825 7.825 8.221 -0.396 RESID 133 (P): HA 4.275 4.275 4.450 -0.175 RESID 133 (P): CA 63.262 63.262 63.251 0.011 RESID 133 (P): CB 31.829 31.829 32.228 -0.400 N HA C CA CB H RESID 3 (T): 0.735 -0.130 ----- -1.134 0.627 -0.226 RESID 4 (P): ----- -0.197 ----- -0.461 -1.038 ----- RESID 8 (P): ----- 0.805 ----- 3.267 0.559 ----- RESID 9 (F): -15.060 0.929 ----- -2.464 -1.070 -2.154 RESID 10 (L): 5.146 0.199 ----- -1.021 2.023 -0.496 RESID 11 (A): 0.921 -0.140 ----- 1.185 -0.735 -0.408 RESID 12 (G): 2.961 ----- ----- 0.550 ----- 0.314 RESID 13 (A): 0.681 -0.468 ----- 0.562 -2.040 0.015 RESID 14 (P): ----- -0.156 ----- 0.315 -0.435 ----- RESID 15 (Q): 1.500 -0.043 ----- -0.917 0.050 -0.043 RESID 16 (D): -2.811 -0.129 ----- -1.153 -2.068 0.175 RESID 17 (V): 3.919 0.020 ----- 0.115 -0.580 -0.354 RESID 18 (V): -1.657 -0.424 ----- 0.036 0.514 -1.087 RESID 19 (K): -3.038 -0.104 ----- 0.556 0.653 0.136 RESID 20 (A): -0.851 -0.003 ----- 0.112 0.373 -0.019 RESID 21 (F): 1.705 -1.181 ----- -0.466 -1.088 -0.680 RESID 22 (F): -3.176 0.448 ----- 0.655 -0.217 -0.990 RESID 23 (E): 0.865 0.017 ----- -0.732 -1.595 -0.015 RESID 24 (L): 2.898 -0.238 ----- 0.398 -0.936 -0.337 RESID 25 (L): -2.406 -0.369 ----- 0.295 0.281 -0.987 RESID 26 (K): -0.475 -0.058 ----- -0.043 0.479 -0.695 RESID 27 (K): 2.881 -0.169 ----- 0.096 -0.894 0.486 RESID 28 (D): -0.374 -0.273 ----- -1.036 -2.906 0.170 RESID 29 (E): -0.483 -0.016 ----- 0.592 -0.383 -0.581 RESID 30 (T): -3.632 0.111 ----- -0.835 -0.118 -0.210 RESID 31 (K): -0.616 0.110 ----- 0.475 1.203 0.060 RESID 32 (T): -4.259 -0.198 ----- 0.336 -0.142 -0.155 RESID 33 (D): -1.990 0.151 ----- -0.421 -2.354 0.277 RESID 34 (P): ----- -0.306 ----- 0.208 -0.118 ----- RESID 35 (E): -2.348 -0.200 ----- -1.291 -0.016 -1.619 RESID 36 (I): 1.995 -0.055 ----- -0.037 0.036 -0.094 RESID 37 (E): -2.042 0.472 ----- -0.091 -0.792 -0.035 RESID 38 (K): -1.011 0.272 ----- 0.055 -0.088 -0.481 RESID 39 (D): 1.277 0.058 ----- -0.775 -1.954 0.338 RESID 40 (L): 3.254 -0.033 ----- -0.050 1.238 0.939 RESID 41 (D): 0.523 0.221 ----- -0.001 -0.752 0.908 RESID 42 (A): -2.777 0.063 ----- -0.276 -0.050 -0.270 RESID 43 (W): 3.963 -0.283 ----- 4.146 -1.014 0.643 RESID 44 (V): -2.694 0.061 ----- -0.489 -0.320 1.699 RESID 45 (D): -1.144 -0.042 ----- -0.377 -2.322 -0.815 RESID 46 (T): -2.442 -0.143 ----- 0.030 0.816 -0.073 RESID 47 (L): -1.969 -0.374 ----- -0.510 0.739 -0.675 RESID 48 (G): -1.586 ----- ----- -0.417 ----- -0.108 RESID 49 (G): -2.493 ----- ----- 1.898 ----- 0.691 RESID 50 (D): -0.034 0.568 ----- -3.426 -1.284 -0.234 RESID 51 (Y): -2.130 0.002 ----- 4.200 1.930 -0.115 RESID 52 (K): 0.284 -0.103 ----- 0.434 0.273 0.545 RESID 53 (A): -0.362 -0.214 ----- 0.633 -0.560 -0.059 RESID 54 (K): -2.229 0.065 ----- 0.171 1.686 0.354 RESID 55 (F): 3.408 -0.209 ----- -0.200 0.711 0.659 RESID 56 (E): -0.055 0.185 ----- -0.639 -1.357 0.383 RESID 57 (T): 0.320 -0.170 ----- 0.782 0.441 0.011 RESID 58 (F): 1.392 0.106 ----- -1.948 0.191 -0.946 RESID 59 (K): -1.000 -0.709 ----- 0.043 -0.507 -0.274 RESID 60 (K): 0.811 -0.062 ----- -0.113 0.041 -0.296 RESID 61 (E): 0.732 0.045 ----- -0.742 -1.432 0.066 RESID 62 (M): 1.082 -0.044 ----- -1.210 -0.631 -0.381 RESID 63 (K): 2.006 -0.041 ----- -0.576 -0.152 -0.492 RESID 64 (A): -0.839 0.034 ----- -0.399 -0.269 -0.543 RESID 65 (K): 0.281 0.034 ----- -1.112 -0.538 -0.297 RESID 66 (E): -0.448 0.044 ----- -0.783 -1.688 0.069 RESID 67 (A): ----- 0.223 ----- -0.486 -0.206 ----- RESID 68 (E): -0.172 -0.109 ----- -0.879 -1.444 -0.216 RESID 69 (L): -0.850 0.069 ----- -0.097 -0.114 0.034 RESID 70 (A): 0.912 0.069 ----- -0.237 -0.248 -0.415 RESID 71 (K): -0.177 0.060 ----- -0.695 -0.963 -0.548 RESID 72 (A): 0.393 0.094 ----- -0.400 -0.574 -0.151 RESID 73 (H): 0.343 0.242 ----- -2.201 -1.356 -0.155 RESID 74 (E): -0.300 -0.060 ----- -1.140 -1.496 -0.334 RESID 75 (E): 3.072 0.036 ----- -0.800 -1.395 -0.172 RESID 76 (A): 0.347 -0.157 ----- 0.006 -1.105 -0.026 RESID 77 (V): -0.199 0.162 ----- -1.359 0.679 -0.447 RESID 78 (A): 4.997 -0.034 ----- -0.685 -0.297 0.138 RESID 79 (K): -0.976 -0.085 ----- -1.102 0.016 -0.409 RESID 80 (M): -1.147 -0.064 ----- -0.937 -0.732 -0.676 RESID 81 (T): 1.295 -0.532 ----- 2.995 -1.836 1.565 RESID 82 (P): ----- -0.229 ----- 0.528 -0.105 ----- RESID 83 (E): -2.984 -0.091 ----- -0.055 0.132 -0.268 RESID 84 (A): 0.589 -0.047 ----- 0.512 0.569 -0.403 RESID 85 (K): -0.449 -0.248 ----- 1.275 0.955 0.792 RESID 86 (K): 1.498 0.012 ----- -0.164 0.367 0.266 RESID 87 (A): 0.016 -0.112 ----- -0.648 0.520 -0.636 RESID 88 (D): -2.171 -0.263 ----- 0.996 0.659 0.343 RESID 89 (A): -1.258 0.027 ----- 0.008 -0.680 -0.394 RESID 90 (E): -0.541 -0.010 ----- -0.336 -0.774 -0.247 RESID 91 (L): -0.542 -0.057 ----- 0.062 -0.241 -0.029 RESID 92 (S): 1.355 -0.188 ----- -0.320 -0.341 0.206 RESID 93 (K): -0.658 -0.307 ----- 0.259 0.512 -0.710 RESID 94 (I): -1.752 -0.284 ----- 0.842 0.056 -0.816 RESID 95 (A): -1.092 -0.266 ----- 0.844 -0.271 0.101 RESID 96 (E): -3.457 0.034 ----- -3.323 -1.665 -0.383 RESID 97 (D): 2.356 -0.454 ----- 0.717 -1.995 -0.220 RESID 98 (D): 3.411 0.050 ----- -1.056 -1.736 -0.260 RESID 99 (S): 0.989 0.054 ----- 0.445 0.620 0.796 RESID 100 (L): -1.172 0.404 ----- -1.998 3.026 -0.306 RESID 101 (N): 3.085 0.006 ----- -2.050 -1.047 0.298 RESID 102 (G): -4.330 ----- ----- 2.927 ----- -0.049 RESID 103 (I): 0.451 0.118 ----- 2.074 -0.205 -0.385 RESID 104 (Q): 2.085 0.149 ----- -0.755 0.013 -0.248 RESID 105 (K): -1.490 -0.381 ----- 1.113 1.223 0.614 RESID 106 (A): ----- -0.110 ----- -3.373 1.327 ----- RESID 107 (Q): -1.995 0.643 ----- -4.157 0.155 -0.070 RESID 108 (K): 0.776 -0.005 ----- -0.161 0.312 0.305 RESID 109 (I): 1.859 -0.195 ----- 1.852 1.704 0.319 RESID 110 (Q): -0.298 -0.023 ----- -0.334 -0.390 -0.233 RESID 111 (A): -1.724 -0.119 ----- -0.190 -0.661 -0.585 RESID 112 (I): 2.970 -0.232 ----- 0.174 0.433 -0.680 RESID 113 (Y): -1.682 -0.138 ----- -0.083 -0.206 0.109 RESID 114 (K): -0.697 -0.024 ----- 0.330 0.630 -0.215 RESID 115 (T): -6.969 -0.022 ----- 0.094 1.214 -0.072 RESID 116 (L): -0.137 -0.373 ----- 1.328 -2.230 -0.137 RESID 117 (P): ----- 0.033 ----- -0.052 -0.201 ----- RESID 118 (Q): 4.763 -0.361 ----- ----- 0.043 0.184 RESID 119 (S): -3.183 -0.338 ----- 0.173 -0.825 0.459 RESID 120 (V): -0.002 -0.003 ----- 0.460 0.110 -0.808 RESID 121 (K): 0.078 -0.245 ----- 0.459 0.041 -0.051 RESID 122 (D): -1.593 -0.066 ----- -0.780 -1.996 0.337 RESID 123 (E): 0.794 -0.130 ----- 0.790 1.015 -0.625 RESID 124 (L): 0.169 -0.514 ----- 0.243 -0.587 -0.161 RESID 125 (E): -2.172 -0.018 ----- -1.119 -0.872 -0.258 RESID 126 (K): -0.422 -0.052 ----- 0.458 -0.136 -0.135 RESID 127 (G): -1.749 ----- ----- 0.833 ----- -0.115 RESID 128 (I): -3.462 -0.213 ----- 1.762 2.452 -0.501 RESID 129 (G): -1.498 ----- ----- -0.239 ----- -0.347 RESID 130 (P): ----- 0.004 ----- -0.260 -0.372 ----- RESID 131 (A): -2.266 -0.013 ----- -0.155 -0.249 0.251 RESID 132 (V): -2.604 -0.079 ----- -1.488 0.865 -0.396 RESID 133 (P): ----- -0.175 ----- 0.011 -0.400 ----- DATA CS_STAT_INFO N RMS: 2.535 ppm Count: 118 Average Difference: 0.360 +/- 2.520 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 135 Average Difference: 0.056 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.244 ppm Count: 128 Average Difference: 0.110 +/- 1.244 ppm DATA CS_STAT_INFO CB RMS: 1.092 ppm Count: 123 Average Difference: 0.268 +/- 1.063 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 119 Average Difference: 0.130 +/- 0.527 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.560 4.560 4.973 -0.413 RESID 2 (D): CA 53.200 53.200 53.476 -0.276 RESID 2 (D): CB 39.400 39.400 42.264 -2.864 RESID 2 (D): H 8.195 8.195 8.035 0.160 RESID 3 (T): N 116.354 116.354 116.232 0.122 RESID 3 (T): HA 4.304 4.304 4.394 -0.090 RESID 3 (T): CA 59.975 59.975 61.057 -1.082 RESID 3 (T): CB 69.280 69.280 68.751 0.529 RESID 3 (T): H 7.870 7.870 8.174 -0.304 RESID 4 (P): HA 4.481 4.481 4.681 -0.200 RESID 4 (P): CA 61.363 61.363 61.846 -0.483 RESID 4 (P): CB 29.998 29.998 31.085 -1.087 RESID 8 (P): HA 4.116 4.116 3.870 0.246 RESID 8 (P): CA 65.392 65.392 62.346 3.046 RESID 8 (P): CB 31.976 31.976 31.068 0.908 RESID 9 (F): N 109.414 109.414 123.867 -14.453 RESID 9 (F): HA 4.486 4.486 4.066 0.420 RESID 9 (F): CA 57.754 57.754 61.794 -4.040 RESID 9 (F): CB 37.396 37.396 38.636 -1.240 RESID 9 (F): H 6.203 6.203 8.703 -2.500 RESID 10 (L): N 117.913 117.913 114.233 3.680 RESID 10 (L): HA 4.295 4.295 4.640 -0.345 RESID 10 (L): CA 52.749 52.749 53.955 -1.206 RESID 10 (L): CB 42.361 42.361 40.755 1.605 RESID 10 (L): H 6.980 6.980 7.734 -0.754 RESID 11 (A): N 123.765 123.765 123.699 0.066 RESID 11 (A): HA 3.865 3.865 3.938 -0.073 RESID 11 (A): CA 54.417 54.417 53.362 1.055 RESID 11 (A): CB 17.938 17.938 18.767 -0.829 RESID 11 (A): H 6.998 6.998 7.671 -0.673 RESID 12 (G): N 112.408 112.408 108.551 3.857 RESID 12 (G): CA 45.234 45.234 44.640 0.594 RESID 12 (G): H 8.746 8.746 8.304 0.442 RESID 13 (A): N 123.861 123.861 123.466 0.395 RESID 13 (A): HA 4.579 4.579 4.835 -0.256 RESID 13 (A): CA 50.797 50.797 50.434 0.362 RESID 13 (A): CB 18.003 18.003 19.992 -1.989 RESID 13 (A): H 7.904 7.904 7.785 0.119 RESID 14 (P): HA 4.487 4.487 4.663 -0.176 RESID 14 (P): CA 62.432 62.432 62.058 0.374 RESID 14 (P): CB 32.436 32.436 32.956 -0.520 RESID 15 (Q): N 121.929 121.929 119.731 2.198 RESID 15 (Q): HA 3.934 3.934 3.968 -0.034 RESID 15 (Q): CA 59.199 59.199 60.105 -0.906 RESID 15 (Q): CB 28.505 28.505 28.509 -0.003 RESID 15 (Q): H 8.878 8.878 8.814 0.064 RESID 16 (D): N 115.696 115.696 117.927 -2.231 RESID 16 (D): HA 4.284 4.284 4.462 -0.178 RESID 16 (D): CA 56.587 56.587 57.283 -0.696 RESID 16 (D): CB 38.294 38.294 40.586 -2.292 RESID 16 (D): H 8.952 8.952 8.683 0.269 RESID 17 (V): N 123.529 123.529 119.864 3.665 RESID 17 (V): HA 3.876 3.876 3.984 -0.108 RESID 17 (V): CA 65.943 65.943 65.610 0.333 RESID 17 (V): CB 31.636 31.636 32.030 -0.394 RESID 17 (V): H 7.339 7.339 7.717 -0.378 RESID 18 (V): N 119.813 119.813 121.536 -1.723 RESID 18 (V): HA 3.311 3.311 3.814 -0.503 RESID 18 (V): CA 67.455 67.455 67.412 0.044 RESID 18 (V): CB 31.677 31.677 31.375 0.302 RESID 18 (V): H 7.319 7.319 8.492 -1.173 RESID 19 (K): N 117.257 117.257 120.107 -2.850 RESID 19 (K): HA 4.031 4.031 4.116 -0.085 RESID 19 (K): CA 59.735 59.735 59.155 0.580 RESID 19 (K): CB 32.444 32.444 31.724 0.720 RESID 19 (K): H 8.527 8.527 8.331 0.196 RESID 20 (A): N 120.943 120.943 122.029 -1.086 RESID 20 (A): HA 3.961 3.961 3.927 0.034 RESID 20 (A): CA 55.018 55.018 54.988 0.030 RESID 20 (A): CB 18.176 18.176 18.108 0.068 RESID 20 (A): H 7.436 7.436 7.503 -0.067 RESID 21 (F): N 121.447 121.447 119.711 1.736 RESID 21 (F): HA 2.814 2.814 4.011 -1.197 RESID 21 (F): CA 60.563 60.563 60.572 -0.009 RESID 21 (F): CB 37.747 37.747 38.728 -0.981 RESID 21 (F): H 7.709 7.709 8.570 -0.861 RESID 22 (F): N 115.993 115.993 119.397 -3.404 RESID 22 (F): HA 3.760 3.760 3.183 0.577 RESID 22 (F): CA 62.463 62.463 61.435 1.028 RESID 22 (F): CB 38.280 38.280 38.457 -0.177 RESID 22 (F): H 7.500 7.500 8.257 -0.757 RESID 23 (E): N 120.666 120.666 118.513 2.153 RESID 23 (E): HA 3.940 3.940 3.927 0.013 RESID 23 (E): CA 58.700 58.700 59.050 -0.350 RESID 23 (E): CB 28.070 28.070 29.467 -1.397 RESID 23 (E): H 8.306 8.306 8.106 0.200 RESID 24 (L): N 124.143 124.143 121.262 2.881 RESID 24 (L): HA 3.725 3.725 3.982 -0.257 RESID 24 (L): CA 58.092 58.092 57.415 0.677 RESID 24 (L): CB 40.996 40.996 41.549 -0.553 RESID 24 (L): H 7.479 7.479 7.764 -0.285 RESID 25 (L): N 116.878 116.878 120.732 -3.854 RESID 25 (L): HA 3.522 3.522 3.981 -0.459 RESID 25 (L): CA 57.826 57.826 57.398 0.428 RESID 25 (L): CB 41.024 41.024 40.759 0.265 RESID 25 (L): H 7.347 7.347 8.444 -1.097 RESID 26 (K): N 118.460 118.460 116.853 1.607 RESID 26 (K): HA 3.961 3.961 3.996 -0.035 RESID 26 (K): CA 58.700 58.700 58.769 -0.069 RESID 26 (K): CB 32.151 32.151 31.861 0.290 RESID 26 (K): H 7.528 7.528 7.904 -0.376 RESID 27 (K): N 121.136 121.136 117.954 3.182 RESID 27 (K): HA 3.964 3.964 4.114 -0.150 RESID 27 (K): CA 58.842 58.842 58.963 -0.121 RESID 27 (K): CB 31.953 31.953 32.886 -0.934 RESID 27 (K): H 8.122 8.122 7.764 0.358 RESID 28 (D): N 116.768 116.768 117.676 -0.908 RESID 28 (D): HA 4.622 4.622 4.755 -0.133 RESID 28 (D): CA 52.540 52.540 54.358 -1.818 RESID 28 (D): CB 37.756 37.756 40.462 -2.706 RESID 28 (D): H 7.786 7.786 7.562 0.224 RESID 29 (E): N 119.405 119.405 120.513 -1.108 RESID 29 (E): HA 4.052 4.052 4.133 -0.081 RESID 29 (E): CA 59.400 59.400 59.178 0.222 RESID 29 (E): CB 28.547 28.547 29.630 -1.083 RESID 29 (E): H 7.231 7.231 8.047 -0.816 RESID 30 (T): N 105.811 105.811 112.243 -6.432 RESID 30 (T): HA 4.421 4.421 4.473 -0.052 RESID 30 (T): CA 61.089 61.089 61.976 -0.887 RESID 30 (T): CB 68.781 68.781 69.152 -0.371 RESID 30 (T): H 7.894 7.894 8.088 -0.194 RESID 31 (K): N 122.194 122.194 121.896 0.298 RESID 31 (K): HA 4.485 4.485 4.432 0.053 RESID 31 (K): CA 56.190 56.190 55.964 0.226 RESID 31 (K): CB 34.060 34.060 33.133 0.927 RESID 31 (K): H 7.650 7.650 7.616 0.034 RESID 32 (T): N 109.072 109.072 113.452 -4.380 RESID 32 (T): HA 4.233 4.233 4.597 -0.364 RESID 32 (T): CA 60.798 60.798 60.672 0.126 RESID 32 (T): CB 70.446 70.446 70.468 -0.022 RESID 32 (T): H 7.787 7.787 7.951 -0.164 RESID 33 (D): N 120.385 120.385 122.478 -2.093 RESID 33 (D): HA 4.594 4.594 4.552 0.042 RESID 33 (D): CA 58.770 58.770 59.382 -0.612 RESID 33 (D): CB 37.192 37.192 39.764 -2.572 RESID 33 (D): H 9.280 9.280 9.082 0.198 RESID 34 (P): HA 4.268 4.268 4.550 -0.282 RESID 34 (P): CA 65.956 65.956 65.501 0.455 RESID 34 (P): CB 31.185 31.185 31.203 -0.018 RESID 35 (E): N 116.576 116.576 118.797 -2.221 RESID 35 (E): HA 3.936 3.936 4.064 -0.128 RESID 35 (E): CA 58.500 58.500 59.690 -1.190 RESID 35 (E): CB 29.201 29.201 29.157 0.045 RESID 35 (E): H 7.019 7.019 8.473 -1.454 RESID 36 (I): N 122.127 122.127 119.868 2.259 RESID 36 (I): HA 3.606 3.606 3.614 -0.008 RESID 36 (I): CA 65.649 65.649 65.523 0.126 RESID 36 (I): CB 38.181 38.181 38.004 0.177 RESID 36 (I): H 8.369 8.369 8.577 -0.208 RESID 37 (E): N 117.968 117.968 119.780 -1.812 RESID 37 (E): HA 3.924 3.924 2.337 1.587 RESID 37 (E): CA 59.520 59.520 59.091 0.429 RESID 37 (E): CB 28.326 28.326 28.278 0.048 RESID 37 (E): H 8.353 8.353 8.187 0.166 RESID 38 (K): N 118.828 118.828 119.505 -0.677 RESID 38 (K): HA 4.094 4.094 2.814 1.280 RESID 38 (K): CA 59.700 59.700 59.024 0.676 RESID 38 (K): CB 32.180 32.180 32.121 0.059 RESID 38 (K): H 7.520 7.520 7.793 -0.273 RESID 39 (D): N 120.922 120.922 120.399 0.523 RESID 39 (D): HA 4.447 4.447 4.364 0.083 RESID 39 (D): CA 56.500 56.500 57.821 -1.321 RESID 39 (D): CB 38.908 38.908 40.599 -1.691 RESID 39 (D): H 7.848 7.848 7.667 0.181 RESID 40 (L): N 123.185 123.185 119.998 3.187 RESID 40 (L): HA 4.148 4.148 4.294 -0.146 RESID 40 (L): CA 58.298 58.298 58.728 -0.430 RESID 40 (L): CB 42.370 42.370 41.367 1.002 RESID 40 (L): H 8.976 8.976 8.495 0.481 RESID 41 (D): N 119.246 119.246 118.458 0.788 RESID 41 (D): HA 4.227 4.227 4.193 0.034 RESID 41 (D): CA 56.998 56.998 57.593 -0.595 RESID 41 (D): CB 39.586 39.586 40.488 -0.902 RESID 41 (D): H 8.611 8.611 8.273 0.338 RESID 42 (A): N 119.387 119.387 122.844 -3.457 RESID 42 (A): HA 4.066 4.066 4.173 -0.107 RESID 42 (A): CA 54.622 54.622 54.924 -0.302 RESID 42 (A): CB 18.006 18.006 18.193 -0.187 RESID 42 (A): H 7.614 7.614 7.956 -0.342 RESID 43 (W): N 120.382 120.382 116.232 4.150 RESID 43 (W): HA 4.227 4.227 4.566 -0.339 RESID 43 (W): CA 61.613 61.613 57.519 4.094 RESID 43 (W): CB 28.230 28.230 29.264 -1.034 RESID 43 (W): H 8.121 8.121 7.602 0.519 RESID 44 (V): N 120.028 120.028 122.579 -2.551 RESID 44 (V): HA 2.863 2.863 2.852 0.011 RESID 44 (V): CA 65.694 65.694 64.746 0.948 RESID 44 (V): CB 30.825 30.825 30.559 0.266 RESID 44 (V): H 9.040 9.040 7.619 1.421 RESID 45 (D): N 118.438 118.438 117.642 0.796 RESID 45 (D): HA 4.319 4.319 4.362 -0.043 RESID 45 (D): CA 56.000 56.000 56.273 -0.273 RESID 45 (D): CB 38.500 38.500 40.827 -2.327 RESID 45 (D): H 7.485 7.485 8.107 -0.622 RESID 46 (T): N 110.299 110.299 107.614 2.685 RESID 46 (T): HA 4.180 4.180 4.396 -0.216 RESID 46 (T): CA 63.252 63.252 61.296 1.956 RESID 46 (T): CB 70.112 70.112 70.042 0.070 RESID 46 (T): H 7.580 7.580 7.401 0.179 RESID 47 (L): N 120.158 120.158 122.162 -2.004 RESID 47 (L): HA 3.838 3.838 3.971 -0.133 RESID 47 (L): CA 55.604 55.604 56.889 -1.286 RESID 47 (L): CB 43.115 43.115 41.917 1.198 RESID 47 (L): H 7.022 7.022 7.388 -0.366 RESID 48 (G): N 104.927 104.927 103.806 1.121 RESID 48 (G): CA 44.500 44.500 44.813 -0.313 RESID 48 (G): H 7.667 7.667 7.442 0.225 RESID 49 (G): N 108.141 108.141 107.141 1.000 RESID 49 (G): CA 46.819 46.819 45.594 1.225 RESID 49 (G): H 8.533 8.533 8.368 0.165 RESID 50 (D): N 122.133 122.133 121.965 0.168 RESID 50 (D): HA 4.821 4.821 4.367 0.454 RESID 50 (D): CA 52.962 52.962 56.278 -3.316 RESID 50 (D): CB 39.400 39.400 40.131 -0.731 RESID 50 (D): H 8.335 8.335 8.752 -0.417 RESID 51 (Y): N 116.727 116.727 119.601 -2.874 RESID 51 (Y): HA 4.026 4.026 4.170 -0.144 RESID 51 (Y): CA 62.982 62.982 59.828 3.154 RESID 51 (Y): CB 38.425 38.425 37.003 1.422 RESID 51 (Y): H 7.307 7.307 7.812 -0.505 RESID 52 (K): N 119.945 119.945 119.764 0.181 RESID 52 (K): HA 3.881 3.881 3.958 -0.077 RESID 52 (K): CA 60.138 60.138 59.511 0.627 RESID 52 (K): CB 32.016 32.016 31.811 0.205 RESID 52 (K): H 8.370 8.370 8.249 0.121 RESID 53 (A): N 121.977 121.977 121.482 0.495 RESID 53 (A): HA 4.098 4.098 4.208 -0.110 RESID 53 (A): CA 55.203 55.203 54.888 0.315 RESID 53 (A): CB 17.795 17.795 18.142 -0.347 RESID 53 (A): H 7.913 7.913 8.078 -0.165 RESID 54 (K): N 117.600 117.600 120.106 -2.506 RESID 54 (K): HA 4.075 4.075 4.090 -0.015 RESID 54 (K): CA 59.428 59.428 59.633 -0.205 RESID 54 (K): CB 33.451 33.451 32.238 1.213 RESID 54 (K): H 7.963 7.963 7.618 0.345 RESID 55 (F): N 123.083 123.083 120.611 2.472 RESID 55 (F): HA 3.917 3.917 4.408 -0.491 RESID 55 (F): CA 60.008 60.008 61.850 -1.842 RESID 55 (F): CB 39.665 39.665 39.265 0.400 RESID 55 (F): H 8.967 8.967 7.861 1.106 RESID 56 (E): N 118.603 118.603 118.437 0.166 RESID 56 (E): HA 3.705 3.705 3.836 -0.131 RESID 56 (E): CA 58.898 58.898 59.484 -0.586 RESID 56 (E): CB 27.915 27.915 29.151 -1.236 RESID 56 (E): H 8.514 8.514 8.669 -0.155 RESID 57 (T): N 117.055 117.055 115.955 1.100 RESID 57 (T): HA 3.803 3.803 4.073 -0.270 RESID 57 (T): CA 66.912 66.912 65.649 1.263 RESID 57 (T): CB 68.800 68.800 68.957 -0.157 RESID 57 (T): H 7.997 7.997 7.842 0.155 RESID 58 (F): N 123.608 123.608 123.261 0.347 RESID 58 (F): HA 4.310 4.310 4.353 -0.043 RESID 58 (F): CA 60.800 60.800 59.935 0.865 RESID 58 (F): CB 38.994 38.994 38.172 0.822 RESID 58 (F): H 7.898 7.898 8.663 -0.765 RESID 59 (K): N 119.410 119.410 118.805 0.605 RESID 59 (K): HA 3.411 3.411 2.666 0.745 RESID 59 (K): CA 59.959 59.959 59.447 0.512 RESID 59 (K): CB 31.609 31.609 31.691 -0.082 RESID 59 (K): H 8.337 8.337 7.464 0.873 RESID 60 (K): N 119.497 119.497 118.294 1.203 RESID 60 (K): HA 3.837 3.837 3.807 0.030 RESID 60 (K): CA 59.698 59.698 59.592 0.106 RESID 60 (K): CB 32.297 32.297 32.258 0.039 RESID 60 (K): H 7.612 7.612 7.227 0.385 RESID 61 (E): N 120.540 120.540 119.713 0.827 RESID 61 (E): HA 3.998 3.998 3.975 0.023 RESID 61 (E): CA 58.700 58.700 59.393 -0.693 RESID 61 (E): CB 28.053 28.053 29.584 -1.531 RESID 61 (E): H 8.071 8.071 8.005 0.066 RESID 62 (M): N 121.290 121.290 119.891 1.399 RESID 62 (M): HA 4.097 4.097 4.086 0.011 RESID 62 (M): CA 57.200 57.200 59.391 -2.191 RESID 62 (M): CB 31.803 31.803 32.784 -0.981 RESID 62 (M): H 8.133 8.133 8.560 -0.427 RESID 63 (K): N 120.378 120.378 119.749 0.629 RESID 63 (K): HA 3.945 3.945 3.875 0.070 RESID 63 (K): CA 59.000 59.000 59.663 -0.663 RESID 63 (K): CB 32.010 32.010 32.188 -0.178 RESID 63 (K): H 7.842 7.842 7.850 -0.008 RESID 64 (A): N 122.025 122.025 121.564 0.461 RESID 64 (A): HA 4.140 4.140 4.041 0.099 RESID 64 (A): CA 54.860 54.860 55.199 -0.339 RESID 64 (A): CB 17.803 17.803 18.152 -0.349 RESID 64 (A): H 7.664 7.664 8.125 -0.461 RESID 65 (K): N 119.948 119.948 119.433 0.515 RESID 65 (K): HA 3.999 3.999 3.933 0.066 RESID 65 (K): CA 58.722 58.722 59.992 -1.270 RESID 65 (K): CB 31.998 31.998 32.447 -0.449 RESID 65 (K): H 7.982 7.982 8.141 -0.159 RESID 66 (E): N 118.632 118.632 119.141 -0.509 RESID 66 (E): HA 4.034 4.034 3.957 0.077 RESID 66 (E): CA 58.922 58.922 59.702 -0.780 RESID 66 (E): CB 27.846 27.846 29.608 -1.762 RESID 66 (E): H 8.261 8.261 8.299 -0.038 RESID 67 (A): HA 4.181 4.181 3.941 0.240 RESID 67 (A): CA 54.887 54.887 55.430 -0.543 RESID 67 (A): CB 17.858 17.858 18.207 -0.349 RESID 68 (E): N 119.398 119.398 119.349 0.049 RESID 68 (E): HA 3.911 3.911 3.957 -0.046 RESID 68 (E): CA 58.632 58.632 59.369 -0.737 RESID 68 (E): CB 28.262 28.262 29.727 -1.465 RESID 68 (E): H 7.829 7.829 7.971 -0.142 RESID 69 (L): N 119.871 119.871 120.233 -0.362 RESID 69 (L): HA 4.038 4.038 3.787 0.251 RESID 69 (L): CA 58.087 58.087 58.128 -0.041 RESID 69 (L): CB 41.580 41.580 41.097 0.483 RESID 69 (L): H 8.428 8.428 8.199 0.229 RESID 70 (A): N 122.464 122.464 122.114 0.350 RESID 70 (A): HA 4.160 4.160 3.979 0.181 RESID 70 (A): CA 54.831 54.831 55.143 -0.312 RESID 70 (A): CB 18.000 18.000 18.324 -0.324 RESID 70 (A): H 8.091 8.091 8.415 -0.324 RESID 71 (K): N 119.708 119.708 119.081 0.627 RESID 71 (K): HA 4.087 4.087 3.969 0.118 RESID 71 (K): CA 58.836 58.836 59.854 -1.018 RESID 71 (K): CB 31.610 31.610 32.450 -0.840 RESID 71 (K): H 7.674 7.674 8.354 -0.680 RESID 72 (A): N 122.287 122.287 122.391 -0.104 RESID 72 (A): HA 4.131 4.131 4.062 0.069 RESID 72 (A): CA 54.745 54.745 55.097 -0.352 RESID 72 (A): CB 17.735 17.735 18.389 -0.654 RESID 72 (A): H 7.902 7.902 8.041 -0.139 RESID 73 (H): N 118.207 118.207 117.953 0.254 RESID 73 (H): HA 4.393 4.393 4.118 0.275 RESID 73 (H): CA 58.011 58.011 59.007 -0.996 RESID 73 (H): CB 28.480 28.480 29.840 -1.359 RESID 73 (H): H 8.458 8.458 8.565 -0.107 RESID 74 (E): N 119.264 119.264 120.220 -0.956 RESID 74 (E): HA 3.906 3.906 4.135 -0.229 RESID 74 (E): CA 58.828 58.828 59.926 -1.098 RESID 74 (E): CB 27.939 27.939 29.566 -1.627 RESID 74 (E): H 8.226 8.226 8.679 -0.453 RESID 75 (E): N 122.303 122.303 118.974 3.329 RESID 75 (E): HA 4.083 4.083 4.057 0.026 RESID 75 (E): CA 58.251 58.251 58.903 -0.652 RESID 75 (E): CB 28.219 28.219 29.585 -1.366 RESID 75 (E): H 7.919 7.919 7.963 -0.044 RESID 76 (A): N 121.624 121.624 121.646 -0.022 RESID 76 (A): HA 3.997 3.997 4.162 -0.165 RESID 76 (A): CA 54.697 54.697 54.818 -0.121 RESID 76 (A): CB 17.587 17.587 18.794 -1.207 RESID 76 (A): H 7.671 7.671 7.763 -0.092 RESID 77 (V): N 119.173 119.173 119.426 -0.253 RESID 77 (V): HA 3.804 3.804 3.559 0.245 RESID 77 (V): CA 64.432 64.432 66.060 -1.628 RESID 77 (V): CB 32.372 32.372 31.578 0.794 RESID 77 (V): H 8.045 8.045 8.541 -0.496 RESID 78 (A): N 126.902 126.902 122.009 4.893 RESID 78 (A): HA 4.044 4.044 4.067 -0.023 RESID 78 (A): CA 54.153 54.153 54.797 -0.644 RESID 78 (A): CB 18.323 18.323 18.672 -0.349 RESID 78 (A): H 8.138 8.138 7.957 0.181 RESID 79 (K): N 114.908 114.908 115.719 -0.811 RESID 79 (K): HA 4.313 4.313 4.366 -0.053 RESID 79 (K): CA 55.600 55.600 57.050 -1.450 RESID 79 (K): CB 32.718 32.718 32.711 0.007 RESID 79 (K): H 7.198 7.198 7.719 -0.521 RESID 80 (M): N 120.096 120.096 120.378 -0.282 RESID 80 (M): HA 4.418 4.418 4.484 -0.066 RESID 80 (M): CA 56.500 56.500 56.740 -0.240 RESID 80 (M): CB 33.887 33.887 33.212 0.675 RESID 80 (M): H 7.541 7.541 8.240 -0.699 RESID 81 (T): N 113.534 113.534 110.718 2.816 RESID 81 (T): HA 4.346 4.346 4.929 -0.583 RESID 81 (T): CA 61.327 61.327 58.616 2.711 RESID 81 (T): CB 68.579 68.579 70.570 -1.991 RESID 81 (T): H 9.290 9.290 7.770 1.520 RESID 82 (P): HA 4.052 4.052 4.315 -0.263 RESID 82 (P): CA 65.940 65.940 65.404 0.536 RESID 82 (P): CB 31.828 31.828 31.893 -0.065 RESID 83 (E): N 116.084 116.084 119.001 -2.917 RESID 83 (E): HA 3.967 3.967 4.016 -0.049 RESID 83 (E): CA 59.600 59.600 59.311 0.289 RESID 83 (E): CB 28.316 28.316 28.052 0.264 RESID 83 (E): H 8.662 8.662 8.923 -0.261 RESID 84 (A): N 124.175 124.175 123.712 0.463 RESID 84 (A): HA 4.057 4.057 3.935 0.122 RESID 84 (A): CA 55.000 55.000 54.928 0.072 RESID 84 (A): CB 18.595 18.595 18.014 0.581 RESID 84 (A): H 7.695 7.695 8.206 -0.511 RESID 85 (K): N 118.796 118.796 119.039 -0.243 RESID 85 (K): HA 3.760 3.760 3.969 -0.209 RESID 85 (K): CA 60.277 60.277 59.550 0.728 RESID 85 (K): CB 32.764 32.764 32.205 0.559 RESID 85 (K): H 8.529 8.529 7.659 0.870 RESID 86 (K): N 119.995 119.995 118.774 1.221 RESID 86 (K): HA 4.003 4.003 3.984 0.019 RESID 86 (K): CA 59.200 59.200 59.635 -0.434 RESID 86 (K): CB 32.356 32.356 32.291 0.064 RESID 86 (K): H 7.835 7.835 7.444 0.392 RESID 87 (A): N 121.918 121.918 121.835 0.083 RESID 87 (A): HA 4.089 4.089 3.983 0.106 RESID 87 (A): CA 54.663 54.663 55.361 -0.698 RESID 87 (A): CB 18.759 18.759 17.894 0.865 RESID 87 (A): H 7.564 7.564 8.167 -0.603 RESID 88 (D): N 116.921 116.921 119.093 -2.172 RESID 88 (D): HA 4.187 4.187 4.313 -0.126 RESID 88 (D): CA 57.581 57.581 57.415 0.166 RESID 88 (D): CB 41.453 41.453 40.978 0.475 RESID 88 (D): H 8.819 8.819 8.379 0.440 RESID 89 (A): N 122.006 122.006 122.544 -0.538 RESID 89 (A): HA 4.066 4.066 3.995 0.071 RESID 89 (A): CA 55.187 55.187 55.272 -0.085 RESID 89 (A): CB 17.760 17.760 18.291 -0.531 RESID 89 (A): H 7.993 7.993 8.287 -0.294 RESID 90 (E): N 118.271 118.271 119.286 -1.015 RESID 90 (E): HA 4.009 4.009 4.035 -0.026 RESID 90 (E): CA 58.693 58.693 59.546 -0.853 RESID 90 (E): CB 28.499 28.499 29.338 -0.839 RESID 90 (E): H 7.748 7.748 8.023 -0.275 RESID 91 (L): N 120.597 120.597 119.674 0.923 RESID 91 (L): HA 3.963 3.963 4.054 -0.091 RESID 91 (L): CA 58.115 58.115 58.263 -0.148 RESID 91 (L): CB 41.618 41.618 41.783 -0.165 RESID 91 (L): H 8.433 8.433 8.199 0.234 RESID 92 (S): N 115.986 115.986 114.616 1.370 RESID 92 (S): HA 4.029 4.029 4.130 -0.101 RESID 92 (S): CA 61.657 61.657 61.775 -0.118 RESID 92 (S): CB 62.726 62.726 62.904 -0.178 RESID 92 (S): H 8.553 8.553 8.404 0.149 RESID 93 (K): N 120.638 120.638 120.859 -0.221 RESID 93 (K): HA 3.854 3.854 4.118 -0.264 RESID 93 (K): CA 59.000 59.000 59.189 -0.189 RESID 93 (K): CB 32.243 32.243 32.120 0.123 RESID 93 (K): H 7.466 7.466 8.037 -0.571 RESID 94 (I): N 118.236 118.236 120.610 -2.374 RESID 94 (I): HA 3.733 3.733 3.863 -0.130 RESID 94 (I): CA 63.836 63.836 63.080 0.756 RESID 94 (I): CB 38.142 38.142 38.125 0.017 RESID 94 (I): H 7.157 7.157 8.066 -0.909 RESID 95 (A): N 119.817 119.817 121.610 -1.793 RESID 95 (A): HA 3.812 3.812 3.995 -0.183 RESID 95 (A): CA 55.322 55.322 54.843 0.479 RESID 95 (A): CB 18.397 18.397 18.282 0.115 RESID 95 (A): H 7.829 7.829 7.772 0.057 RESID 96 (E): N 113.237 113.237 117.686 -4.449 RESID 96 (E): HA 4.269 4.269 4.172 0.097 RESID 96 (E): CA 54.700 54.700 58.403 -3.703 RESID 96 (E): CB 28.568 28.568 29.846 -1.278 RESID 96 (E): H 7.550 7.550 7.787 -0.237 RESID 97 (D): N 120.540 120.540 117.867 2.673 RESID 97 (D): HA 4.432 4.432 4.884 -0.452 RESID 97 (D): CA 54.130 54.130 53.406 0.724 RESID 97 (D): CB 39.731 39.731 41.615 -1.884 RESID 97 (D): H 7.272 7.272 7.959 -0.687 RESID 98 (D): N 125.783 125.783 121.921 3.862 RESID 98 (D): HA 4.657 4.657 4.583 0.074 RESID 98 (D): CA 54.640 54.640 56.079 -1.439 RESID 98 (D): CB 39.220 39.220 40.949 -1.729 RESID 98 (D): H 8.542 8.542 8.671 -0.129 RESID 99 (S): N 115.044 115.044 113.658 1.386 RESID 99 (S): HA 4.401 4.401 4.330 0.071 RESID 99 (S): CA 59.404 59.404 59.640 -0.236 RESID 99 (S): CB 64.033 64.033 63.506 0.527 RESID 99 (S): H 8.799 8.799 8.128 0.671 RESID 100 (L): N 121.409 121.409 123.377 -1.968 RESID 100 (L): HA 4.652 4.652 4.507 0.145 RESID 100 (L): CA 52.837 52.837 53.638 -0.801 RESID 100 (L): CB 45.132 45.132 39.683 5.449 RESID 100 (L): H 7.105 7.105 7.419 -0.314 RESID 101 (N): N 121.800 121.800 122.504 -0.704 RESID 101 (N): HA 4.701 4.701 4.673 0.028 RESID 101 (N): CA 51.205 51.205 52.894 -1.689 RESID 101 (N): CB 38.435 38.435 39.650 -1.215 RESID 101 (N): H 8.632 8.632 7.981 0.651 RESID 102 (G): N 105.125 105.125 107.347 -2.222 RESID 102 (G): CA 48.004 48.004 45.019 2.985 RESID 102 (G): H 8.687 8.687 8.711 -0.024 RESID 103 (I): N 123.494 123.494 122.590 0.904 RESID 103 (I): HA 3.824 3.824 3.888 -0.064 RESID 103 (I): CA 64.189 64.189 62.201 1.988 RESID 103 (I): CB 38.158 38.158 37.067 1.091 RESID 103 (I): H 7.677 7.677 8.204 -0.527 RESID 104 (Q): N 120.535 120.535 118.605 1.930 RESID 104 (Q): HA 4.018 4.018 3.924 0.094 RESID 104 (Q): CA 58.376 58.376 59.943 -1.567 RESID 104 (Q): CB 28.031 28.031 28.224 -0.193 RESID 104 (Q): H 8.428 8.428 8.808 -0.380 RESID 105 (K): N 118.211 118.211 119.432 -1.221 RESID 105 (K): HA 3.615 3.615 3.992 -0.377 RESID 105 (K): CA 60.525 60.525 59.404 1.121 RESID 105 (K): CB 33.527 33.527 32.093 1.434 RESID 105 (K): H 8.563 8.563 7.561 1.002 RESID 106 (A): HA 3.940 3.940 4.046 -0.106 RESID 106 (A): CA 51.537 51.537 54.921 -3.384 RESID 106 (A): CB 19.300 19.300 17.908 1.392 RESID 107 (Q): N 117.717 117.717 119.159 -1.442 RESID 107 (Q): HA 4.556 4.556 3.928 0.628 RESID 107 (Q): CA 55.000 55.000 59.138 -4.138 RESID 107 (Q): CB 28.769 28.769 28.375 0.394 RESID 107 (Q): H 8.666 8.666 8.621 0.045 RESID 108 (K): N 120.998 120.998 120.029 0.969 RESID 108 (K): HA 3.994 3.994 4.024 -0.030 RESID 108 (K): CA 59.519 59.519 59.641 -0.122 RESID 108 (K): CB 32.635 32.635 32.360 0.275 RESID 108 (K): H 8.065 8.065 7.816 0.249 RESID 109 (I): N 120.913 120.913 119.365 1.548 RESID 109 (I): HA 3.493 3.493 3.683 -0.190 RESID 109 (I): CA 65.669 65.669 64.647 1.022 RESID 109 (I): CB 38.153 38.153 36.781 1.373 RESID 109 (I): H 8.560 8.560 8.241 0.319 RESID 110 (Q): N 118.820 118.820 118.721 0.099 RESID 110 (Q): HA 3.993 3.993 4.018 -0.025 RESID 110 (Q): CA 58.900 58.900 59.386 -0.486 RESID 110 (Q): CB 28.128 28.128 28.526 -0.397 RESID 110 (Q): H 8.130 8.130 8.342 -0.212 RESID 111 (A): N 120.358 120.358 122.961 -2.603 RESID 111 (A): HA 4.031 4.031 4.172 -0.141 RESID 111 (A): CA 54.800 54.800 55.036 -0.236 RESID 111 (A): CB 17.970 17.970 18.844 -0.874 RESID 111 (A): H 7.655 7.655 8.196 -0.541 RESID 112 (I): N 117.936 117.936 116.751 1.185 RESID 112 (I): HA 3.730 3.730 3.904 -0.174 RESID 112 (I): CA 63.853 63.853 64.119 -0.266 RESID 112 (I): CB 38.161 38.161 37.466 0.695 RESID 112 (I): H 7.486 7.486 8.249 -0.763 RESID 113 (Y): N 121.429 121.429 123.271 -1.842 RESID 113 (Y): HA 3.887 3.887 4.056 -0.169 RESID 113 (Y): CA 62.354 62.354 62.043 0.311 RESID 113 (Y): CB 38.513 38.513 38.651 -0.138 RESID 113 (Y): H 8.601 8.601 8.537 0.064 RESID 114 (K): N 115.456 115.456 117.194 -1.738 RESID 114 (K): HA 4.048 4.048 4.039 0.009 RESID 114 (K): CA 58.800 58.800 58.289 0.511 RESID 114 (K): CB 32.601 32.601 31.754 0.847 RESID 114 (K): H 7.882 7.882 8.111 -0.229 RESID 115 (T): N 106.935 106.935 113.693 -6.758 RESID 115 (T): HA 4.338 4.338 4.349 -0.011 RESID 115 (T): CA 61.624 61.624 62.126 -0.502 RESID 115 (T): CB 70.127 70.127 68.996 1.131 RESID 115 (T): H 7.450 7.450 7.458 -0.008 RESID 116 (L): N 123.049 123.049 124.688 -1.639 RESID 116 (L): HA 4.498 4.498 4.301 0.197 RESID 116 (L): CA 52.733 52.733 53.741 -1.008 RESID 116 (L): CB 41.762 41.762 41.396 0.366 RESID 116 (L): H 7.238 7.238 7.164 0.074 RESID 117 (P): HA 4.482 4.482 4.531 -0.049 RESID 117 (P): CA 62.190 62.190 62.200 -0.011 RESID 117 (P): CB 32.454 32.454 32.625 -0.171 RESID 118 (Q): N 124.699 124.699 119.711 4.988 RESID 118 (Q): HA 3.599 3.599 3.935 -0.336 RESID 118 (Q): CB 28.200 28.200 28.229 -0.029 RESID 118 (Q): H 8.997 8.997 8.781 0.216 RESID 119 (S): N 112.132 112.132 114.296 -2.164 RESID 119 (S): HA 3.870 3.870 4.221 -0.351 RESID 119 (S): CA 61.300 61.300 61.787 -0.487 RESID 119 (S): CB 61.791 61.791 62.688 -0.897 RESID 119 (S): H 8.756 8.756 8.347 0.409 RESID 120 (V): N 123.339 123.339 121.063 2.276 RESID 120 (V): HA 3.823 3.823 3.696 0.127 RESID 120 (V): CA 65.403 65.403 65.975 -0.572 RESID 120 (V): CB 31.735 31.735 31.200 0.535 RESID 120 (V): H 6.866 6.866 7.498 -0.632 RESID 121 (K): N 120.053 120.053 119.624 0.429 RESID 121 (K): HA 3.655 3.655 3.860 -0.205 RESID 121 (K): CA 61.064 61.064 59.450 1.614 RESID 121 (K): CB 31.951 31.951 31.745 0.206 RESID 121 (K): H 7.805 7.805 7.842 -0.037 RESID 122 (D): N 117.269 117.269 119.323 -2.054 RESID 122 (D): HA 4.295 4.295 4.387 -0.092 RESID 122 (D): CA 56.694 56.694 57.860 -1.166 RESID 122 (D): CB 39.047 39.047 41.159 -2.112 RESID 122 (D): H 8.520 8.520 8.267 0.253 RESID 123 (E): N 119.790 119.790 119.710 0.080 RESID 123 (E): HA 3.988 3.988 4.046 -0.058 RESID 123 (E): CA 59.663 59.663 59.085 0.578 RESID 123 (E): CB 30.790 30.790 29.706 1.084 RESID 123 (E): H 7.499 7.499 7.946 -0.447 RESID 124 (L): N 118.211 118.211 114.573 3.638 RESID 124 (L): HA 3.993 3.993 4.562 -0.569 RESID 124 (L): CA 57.210 57.210 56.564 0.646 RESID 124 (L): CB 41.597 41.597 42.126 -0.529 RESID 124 (L): H 8.020 8.020 8.073 -0.053 RESID 125 (E): N 117.899 117.899 120.556 -2.657 RESID 125 (E): HA 4.018 4.018 4.023 -0.005 RESID 125 (E): CA 57.727 57.727 58.927 -1.200 RESID 125 (E): CB 28.412 28.412 29.787 -1.375 RESID 125 (E): H 8.060 8.060 8.196 -0.136 RESID 126 (K): N 118.123 118.123 116.737 1.386 RESID 126 (K): HA 4.101 4.101 4.347 -0.246 RESID 126 (K): CA 57.453 57.453 56.182 1.271 RESID 126 (K): CB 32.551 32.551 33.183 -0.632 RESID 126 (K): H 7.657 7.657 7.516 0.141 RESID 127 (G): N 106.728 106.728 109.012 -2.284 RESID 127 (G): CA 45.447 45.447 44.956 0.490 RESID 127 (G): H 7.880 7.880 7.665 0.215 RESID 128 (I): N 117.946 117.946 120.332 -2.386 RESID 128 (I): HA 4.106 4.106 4.308 -0.202 RESID 128 (I): CA 61.075 61.075 59.454 1.621 RESID 128 (I): CB 38.968 38.968 38.087 0.881 RESID 128 (I): H 7.816 7.816 7.930 -0.114 RESID 129 (G): N 111.473 111.473 111.408 0.065 RESID 129 (G): CA 44.442 44.442 44.626 -0.184 RESID 129 (G): H 7.950 7.950 8.313 -0.363 RESID 130 (P): HA 4.283 4.283 4.298 -0.015 RESID 130 (P): CA 62.850 62.850 62.567 0.283 RESID 130 (P): CB 31.610 31.610 32.546 -0.936 RESID 131 (A): N 123.923 123.923 121.895 2.028 RESID 131 (A): HA 4.163 4.163 4.255 -0.092 RESID 131 (A): CA 52.313 52.313 52.260 0.053 RESID 131 (A): CB 19.000 19.000 18.517 0.483 RESID 131 (A): H 8.198 8.198 8.034 0.164 RESID 132 (V): N 119.517 119.517 124.310 -4.793 RESID 132 (V): HA 4.269 4.269 4.310 -0.041 RESID 132 (V): CA 59.423 59.423 60.558 -1.135 RESID 132 (V): CB 32.560 32.560 32.352 0.208 RESID 132 (V): H 7.825 7.825 8.336 -0.511 RESID 133 (P): HA 4.275 4.275 4.477 -0.202 RESID 133 (P): CA 63.262 63.262 63.314 -0.052 RESID 133 (P): CB 31.829 31.829 32.075 -0.246 N HA C CA CB H RESID 3 (T): 0.122 -0.090 ----- -1.082 0.529 -0.304 RESID 4 (P): ----- -0.200 ----- -0.483 -1.087 ----- RESID 8 (P): ----- 0.246 ----- 3.046 0.908 ----- RESID 9 (F): -14.453 0.420 ----- -4.040 -1.240 -2.500 RESID 10 (L): 3.680 -0.345 ----- -1.206 1.605 -0.754 RESID 11 (A): 0.066 -0.073 ----- 1.055 -0.829 -0.673 RESID 12 (G): 3.857 ----- ----- 0.594 ----- 0.442 RESID 13 (A): 0.395 -0.256 ----- 0.362 -1.989 0.119 RESID 14 (P): ----- -0.176 ----- 0.374 -0.520 ----- RESID 15 (Q): 2.198 -0.034 ----- -0.906 -0.003 0.064 RESID 16 (D): -2.231 -0.178 ----- -0.696 -2.292 0.269 RESID 17 (V): 3.665 -0.108 ----- 0.333 -0.394 -0.378 RESID 18 (V): -1.723 -0.503 ----- 0.044 0.302 -1.173 RESID 19 (K): -2.850 -0.085 ----- 0.580 0.720 0.196 RESID 20 (A): -1.086 0.034 ----- 0.030 0.068 -0.067 RESID 21 (F): 1.736 -1.197 ----- -0.009 -0.981 -0.861 RESID 22 (F): -3.404 0.577 ----- 1.028 -0.177 -0.757 RESID 23 (E): 2.153 0.013 ----- -0.350 -1.397 0.200 RESID 24 (L): 2.881 -0.257 ----- 0.677 -0.553 -0.285 RESID 25 (L): -3.854 -0.459 ----- 0.428 0.265 -1.097 RESID 26 (K): 1.607 -0.035 ----- -0.069 0.290 -0.376 RESID 27 (K): 3.182 -0.150 ----- -0.121 -0.934 0.358 RESID 28 (D): -0.908 -0.133 ----- -1.818 -2.706 0.224 RESID 29 (E): -1.108 -0.081 ----- 0.222 -1.083 -0.816 RESID 30 (T): -6.432 -0.052 ----- -0.887 -0.371 -0.194 RESID 31 (K): 0.298 0.053 ----- 0.226 0.927 0.034 RESID 32 (T): -4.380 -0.364 ----- 0.126 -0.022 -0.164 RESID 33 (D): -2.093 0.042 ----- -0.612 -2.572 0.198 RESID 34 (P): ----- -0.282 ----- 0.455 -0.018 ----- RESID 35 (E): -2.221 -0.128 ----- -1.190 0.045 -1.454 RESID 36 (I): 2.259 -0.008 ----- 0.126 0.177 -0.208 RESID 37 (E): -1.812 1.587 ----- 0.429 0.048 0.166 RESID 38 (K): -0.677 1.280 ----- 0.676 0.059 -0.273 RESID 39 (D): 0.523 0.083 ----- -1.321 -1.691 0.181 RESID 40 (L): 3.187 -0.146 ----- -0.430 1.002 0.481 RESID 41 (D): 0.788 0.034 ----- -0.595 -0.902 0.338 RESID 42 (A): -3.457 -0.107 ----- -0.302 -0.187 -0.342 RESID 43 (W): 4.150 -0.339 ----- 4.094 -1.034 0.519 RESID 44 (V): -2.551 0.011 ----- 0.948 0.266 1.421 RESID 45 (D): 0.796 -0.043 ----- -0.273 -2.327 -0.622 RESID 46 (T): 2.685 -0.216 ----- 1.956 0.070 0.179 RESID 47 (L): -2.004 -0.133 ----- -1.286 1.198 -0.366 RESID 48 (G): 1.121 ----- ----- -0.313 ----- 0.225 RESID 49 (G): 1.000 ----- ----- 1.225 ----- 0.165 RESID 50 (D): 0.168 0.454 ----- -3.316 -0.731 -0.417 RESID 51 (Y): -2.874 -0.144 ----- 3.154 1.422 -0.505 RESID 52 (K): 0.181 -0.077 ----- 0.627 0.205 0.121 RESID 53 (A): 0.495 -0.110 ----- 0.315 -0.347 -0.165 RESID 54 (K): -2.506 -0.015 ----- -0.205 1.213 0.345 RESID 55 (F): 2.472 -0.491 ----- -1.842 0.400 1.106 RESID 56 (E): 0.166 -0.131 ----- -0.586 -1.236 -0.155 RESID 57 (T): 1.100 -0.270 ----- 1.263 -0.157 0.155 RESID 58 (F): 0.347 -0.043 ----- 0.865 0.822 -0.765 RESID 59 (K): 0.605 0.745 ----- 0.512 -0.082 0.873 RESID 60 (K): 1.203 0.030 ----- 0.106 0.039 0.385 RESID 61 (E): 0.827 0.023 ----- -0.693 -1.531 0.066 RESID 62 (M): 1.399 0.011 ----- -2.191 -0.981 -0.427 RESID 63 (K): 0.629 0.070 ----- -0.663 -0.178 -0.008 RESID 64 (A): 0.461 0.099 ----- -0.339 -0.349 -0.461 RESID 65 (K): 0.515 0.066 ----- -1.270 -0.449 -0.159 RESID 66 (E): -0.509 0.077 ----- -0.780 -1.762 -0.038 RESID 67 (A): ----- 0.240 ----- -0.543 -0.349 ----- RESID 68 (E): 0.049 -0.046 ----- -0.737 -1.465 -0.142 RESID 69 (L): -0.362 0.251 ----- -0.041 0.483 0.229 RESID 70 (A): 0.350 0.181 ----- -0.312 -0.324 -0.324 RESID 71 (K): 0.627 0.118 ----- -1.018 -0.840 -0.680 RESID 72 (A): -0.104 0.069 ----- -0.352 -0.654 -0.139 RESID 73 (H): 0.254 0.275 ----- -0.996 -1.359 -0.107 RESID 74 (E): -0.956 -0.229 ----- -1.098 -1.627 -0.453 RESID 75 (E): 3.329 0.026 ----- -0.652 -1.366 -0.044 RESID 76 (A): -0.022 -0.165 ----- -0.121 -1.207 -0.092 RESID 77 (V): -0.253 0.245 ----- -1.628 0.794 -0.496 RESID 78 (A): 4.893 -0.023 ----- -0.644 -0.349 0.181 RESID 79 (K): -0.811 -0.053 ----- -1.450 0.007 -0.521 RESID 80 (M): -0.282 -0.066 ----- -0.240 0.675 -0.699 RESID 81 (T): 2.816 -0.583 ----- 2.711 -1.991 1.520 RESID 82 (P): ----- -0.263 ----- 0.536 -0.065 ----- RESID 83 (E): -2.917 -0.049 ----- 0.289 0.264 -0.261 RESID 84 (A): 0.463 0.122 ----- 0.072 0.581 -0.511 RESID 85 (K): -0.243 -0.209 ----- 0.728 0.559 0.870 RESID 86 (K): 1.221 0.019 ----- -0.434 0.064 0.392 RESID 87 (A): 0.083 0.106 ----- -0.698 0.865 -0.603 RESID 88 (D): -2.172 -0.126 ----- 0.166 0.475 0.440 RESID 89 (A): -0.538 0.071 ----- -0.085 -0.531 -0.294 RESID 90 (E): -1.015 -0.026 ----- -0.853 -0.839 -0.275 RESID 91 (L): 0.923 -0.091 ----- -0.148 -0.165 0.234 RESID 92 (S): 1.370 -0.101 ----- -0.118 -0.178 0.149 RESID 93 (K): -0.221 -0.264 ----- -0.189 0.123 -0.571 RESID 94 (I): -2.374 -0.130 ----- 0.756 0.017 -0.909 RESID 95 (A): -1.793 -0.183 ----- 0.479 0.115 0.057 RESID 96 (E): -4.449 0.097 ----- -3.703 -1.278 -0.237 RESID 97 (D): 2.673 -0.452 ----- 0.724 -1.884 -0.687 RESID 98 (D): 3.862 0.074 ----- -1.439 -1.729 -0.129 RESID 99 (S): 1.386 0.071 ----- -0.236 0.527 0.671 RESID 100 (L): -1.968 0.145 ----- -0.801 5.449 -0.314 RESID 101 (N): -0.704 0.028 ----- -1.689 -1.215 0.651 RESID 102 (G): -2.222 ----- ----- 2.985 ----- -0.024 RESID 103 (I): 0.904 -0.064 ----- 1.988 1.091 -0.527 RESID 104 (Q): 1.930 0.094 ----- -1.567 -0.193 -0.380 RESID 105 (K): -1.221 -0.377 ----- 1.121 1.434 1.002 RESID 106 (A): ----- -0.106 ----- -3.384 1.392 ----- RESID 107 (Q): -1.442 0.628 ----- -4.138 0.394 0.045 RESID 108 (K): 0.969 -0.030 ----- -0.122 0.275 0.249 RESID 109 (I): 1.548 -0.190 ----- 1.022 1.373 0.319 RESID 110 (Q): 0.099 -0.025 ----- -0.486 -0.397 -0.212 RESID 111 (A): -2.603 -0.141 ----- -0.236 -0.874 -0.541 RESID 112 (I): 1.185 -0.174 ----- -0.266 0.695 -0.763 RESID 113 (Y): -1.842 -0.169 ----- 0.311 -0.138 0.064 RESID 114 (K): -1.738 0.009 ----- 0.511 0.847 -0.229 RESID 115 (T): -6.758 -0.011 ----- -0.502 1.131 -0.008 RESID 116 (L): -1.639 0.197 ----- -1.008 0.366 0.074 RESID 117 (P): ----- -0.049 ----- -0.011 -0.171 ----- RESID 118 (Q): 4.988 -0.336 ----- ----- -0.029 0.216 RESID 119 (S): -2.164 -0.351 ----- -0.487 -0.897 0.409 RESID 120 (V): 2.276 0.127 ----- -0.572 0.535 -0.632 RESID 121 (K): 0.429 -0.205 ----- 1.614 0.206 -0.037 RESID 122 (D): -2.054 -0.092 ----- -1.166 -2.112 0.253 RESID 123 (E): 0.080 -0.058 ----- 0.578 1.084 -0.447 RESID 124 (L): 3.638 -0.569 ----- 0.646 -0.529 -0.053 RESID 125 (E): -2.657 -0.005 ----- -1.200 -1.375 -0.136 RESID 126 (K): 1.386 -0.246 ----- 1.271 -0.632 0.141 RESID 127 (G): -2.284 ----- ----- 0.490 ----- 0.215 RESID 128 (I): -2.386 -0.202 ----- 1.621 0.881 -0.114 RESID 129 (G): 0.065 ----- ----- -0.184 ----- -0.363 RESID 130 (P): ----- -0.015 ----- 0.283 -0.936 ----- RESID 131 (A): 2.028 -0.092 ----- 0.053 0.483 0.164 RESID 132 (V): -4.793 -0.041 ----- -1.135 0.208 -0.511 RESID 133 (P): ----- -0.202 ----- -0.052 -0.246 ----- DATA CS_STAT_INFO N RMS: 2.600 ppm Count: 118 Average Difference: 0.181 +/- 2.605 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 135 Average Difference: 0.049 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.265 ppm Count: 128 Average Difference: 0.157 +/- 1.261 ppm DATA CS_STAT_INFO CB RMS: 1.117 ppm Count: 123 Average Difference: 0.227 +/- 1.098 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 119 Average Difference: 0.107 +/- 0.537 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.560 4.560 4.647 -0.087 RESID 2 (D): CA 53.200 53.200 54.235 -1.035 RESID 2 (D): CB 39.400 39.400 41.589 -2.189 RESID 2 (D): H 8.195 8.195 8.114 0.081 RESID 3 (T): N 116.354 116.354 115.677 0.677 RESID 3 (T): HA 4.304 4.304 4.645 -0.341 RESID 3 (T): CA 59.975 59.975 60.317 -0.342 RESID 3 (T): CB 69.280 69.280 69.233 0.047 RESID 3 (T): H 7.870 7.870 7.873 -0.003 RESID 4 (P): HA 4.481 4.481 4.707 -0.226 RESID 4 (P): CA 61.363 61.363 61.886 -0.523 RESID 4 (P): CB 29.998 29.998 31.165 -1.167 RESID 8 (P): HA 4.116 4.116 2.934 1.182 RESID 8 (P): CA 65.392 65.392 62.111 3.281 RESID 8 (P): CB 31.976 31.976 31.545 0.431 RESID 9 (F): N 109.414 109.414 124.720 -15.306 RESID 9 (F): HA 4.486 4.486 4.073 0.413 RESID 9 (F): CA 57.754 57.754 60.632 -2.878 RESID 9 (F): CB 37.396 37.396 38.807 -1.411 RESID 9 (F): H 6.203 6.203 8.433 -2.230 RESID 10 (L): N 117.913 117.913 112.722 5.191 RESID 10 (L): HA 4.295 4.295 4.243 0.052 RESID 10 (L): CA 52.749 52.749 53.732 -0.983 RESID 10 (L): CB 42.361 42.361 40.408 1.953 RESID 10 (L): H 6.980 6.980 7.582 -0.602 RESID 11 (A): N 123.765 123.765 122.497 1.268 RESID 11 (A): HA 3.865 3.865 4.002 -0.137 RESID 11 (A): CA 54.417 54.417 53.276 1.141 RESID 11 (A): CB 17.938 17.938 18.479 -0.541 RESID 11 (A): H 6.998 6.998 7.582 -0.584 RESID 12 (G): N 112.408 112.408 108.834 3.574 RESID 12 (G): CA 45.234 45.234 44.974 0.260 RESID 12 (G): H 8.746 8.746 8.432 0.314 RESID 13 (A): N 123.861 123.861 123.378 0.483 RESID 13 (A): HA 4.579 4.579 5.081 -0.502 RESID 13 (A): CA 50.797 50.797 50.155 0.642 RESID 13 (A): CB 18.003 18.003 20.183 -2.180 RESID 13 (A): H 7.904 7.904 7.760 0.144 RESID 14 (P): HA 4.487 4.487 4.648 -0.161 RESID 14 (P): CA 62.432 62.432 62.093 0.339 RESID 14 (P): CB 32.436 32.436 32.874 -0.438 RESID 15 (Q): N 121.929 121.929 120.234 1.695 RESID 15 (Q): HA 3.934 3.934 3.967 -0.033 RESID 15 (Q): CA 59.199 59.199 60.166 -0.967 RESID 15 (Q): CB 28.505 28.505 28.481 0.024 RESID 15 (Q): H 8.878 8.878 8.826 0.052 RESID 16 (D): N 115.696 115.696 118.041 -2.345 RESID 16 (D): HA 4.284 4.284 4.433 -0.149 RESID 16 (D): CA 56.587 56.587 57.313 -0.726 RESID 16 (D): CB 38.294 38.294 40.414 -2.120 RESID 16 (D): H 8.952 8.952 8.697 0.255 RESID 17 (V): N 123.529 123.529 119.642 3.887 RESID 17 (V): HA 3.876 3.876 3.959 -0.083 RESID 17 (V): CA 65.943 65.943 65.780 0.163 RESID 17 (V): CB 31.636 31.636 31.939 -0.303 RESID 17 (V): H 7.339 7.339 7.702 -0.363 RESID 18 (V): N 119.813 119.813 121.750 -1.937 RESID 18 (V): HA 3.311 3.311 3.744 -0.433 RESID 18 (V): CA 67.455 67.455 66.953 0.502 RESID 18 (V): CB 31.677 31.677 30.604 1.073 RESID 18 (V): H 7.319 7.319 8.477 -1.158 RESID 19 (K): N 117.257 117.257 120.658 -3.401 RESID 19 (K): HA 4.031 4.031 4.181 -0.150 RESID 19 (K): CA 59.735 59.735 59.175 0.560 RESID 19 (K): CB 32.444 32.444 31.725 0.719 RESID 19 (K): H 8.527 8.527 8.415 0.112 RESID 20 (A): N 120.943 120.943 121.928 -0.985 RESID 20 (A): HA 3.961 3.961 3.973 -0.012 RESID 20 (A): CA 55.018 55.018 54.941 0.077 RESID 20 (A): CB 18.176 18.176 17.823 0.353 RESID 20 (A): H 7.436 7.436 7.445 -0.009 RESID 21 (F): N 121.447 121.447 119.740 1.707 RESID 21 (F): HA 2.814 2.814 3.993 -1.179 RESID 21 (F): CA 60.563 60.563 61.341 -0.778 RESID 21 (F): CB 37.747 37.747 38.954 -1.207 RESID 21 (F): H 7.709 7.709 8.495 -0.786 RESID 22 (F): N 115.993 115.993 119.229 -3.236 RESID 22 (F): HA 3.760 3.760 3.526 0.234 RESID 22 (F): CA 62.463 62.463 61.890 0.573 RESID 22 (F): CB 38.280 38.280 38.708 -0.428 RESID 22 (F): H 7.500 7.500 8.607 -1.107 RESID 23 (E): N 120.666 120.666 119.820 0.846 RESID 23 (E): HA 3.940 3.940 3.948 -0.008 RESID 23 (E): CA 58.700 58.700 59.352 -0.652 RESID 23 (E): CB 28.070 28.070 29.639 -1.569 RESID 23 (E): H 8.306 8.306 8.259 0.047 RESID 24 (L): N 124.143 124.143 121.508 2.635 RESID 24 (L): HA 3.725 3.725 3.920 -0.195 RESID 24 (L): CA 58.092 58.092 57.783 0.309 RESID 24 (L): CB 40.996 40.996 41.860 -0.864 RESID 24 (L): H 7.479 7.479 7.818 -0.339 RESID 25 (L): N 116.878 116.878 119.103 -2.225 RESID 25 (L): HA 3.522 3.522 3.772 -0.250 RESID 25 (L): CA 57.826 57.826 57.217 0.609 RESID 25 (L): CB 41.024 41.024 40.669 0.354 RESID 25 (L): H 7.347 7.347 8.165 -0.819 RESID 26 (K): N 118.460 118.460 117.234 1.226 RESID 26 (K): HA 3.961 3.961 3.970 -0.009 RESID 26 (K): CA 58.700 58.700 59.274 -0.574 RESID 26 (K): CB 32.151 32.151 31.989 0.162 RESID 26 (K): H 7.528 7.528 8.112 -0.584 RESID 27 (K): N 121.136 121.136 119.218 1.918 RESID 27 (K): HA 3.964 3.964 4.132 -0.168 RESID 27 (K): CA 58.842 58.842 58.521 0.321 RESID 27 (K): CB 31.953 31.953 32.736 -0.783 RESID 27 (K): H 8.122 8.122 7.535 0.587 RESID 28 (D): N 116.768 116.768 118.335 -1.567 RESID 28 (D): HA 4.622 4.622 4.750 -0.128 RESID 28 (D): CA 52.540 52.540 54.759 -2.219 RESID 28 (D): CB 37.756 37.756 40.719 -2.963 RESID 28 (D): H 7.786 7.786 7.538 0.248 RESID 29 (E): N 119.405 119.405 120.142 -0.737 RESID 29 (E): HA 4.052 4.052 4.111 -0.059 RESID 29 (E): CA 59.400 59.400 58.958 0.443 RESID 29 (E): CB 28.547 28.547 29.560 -1.013 RESID 29 (E): H 7.231 7.231 7.903 -0.672 RESID 30 (T): N 105.811 105.811 107.475 -1.664 RESID 30 (T): HA 4.421 4.421 4.381 0.040 RESID 30 (T): CA 61.089 61.089 61.433 -0.344 RESID 30 (T): CB 68.781 68.781 69.387 -0.606 RESID 30 (T): H 7.894 7.894 7.965 -0.071 RESID 31 (K): N 122.194 122.194 123.090 -0.896 RESID 31 (K): HA 4.485 4.485 4.619 -0.134 RESID 31 (K): CA 56.190 56.190 55.842 0.348 RESID 31 (K): CB 34.060 34.060 33.337 0.723 RESID 31 (K): H 7.650 7.650 7.386 0.264 RESID 32 (T): N 109.072 109.072 115.451 -6.379 RESID 32 (T): HA 4.233 4.233 4.494 -0.261 RESID 32 (T): CA 60.798 60.798 61.103 -0.305 RESID 32 (T): CB 70.446 70.446 70.640 -0.194 RESID 32 (T): H 7.787 7.787 8.298 -0.511 RESID 33 (D): N 120.385 120.385 122.510 -2.125 RESID 33 (D): HA 4.594 4.594 4.342 0.252 RESID 33 (D): CA 58.770 58.770 59.154 -0.384 RESID 33 (D): CB 37.192 37.192 39.660 -2.468 RESID 33 (D): H 9.280 9.280 9.003 0.277 RESID 34 (P): HA 4.268 4.268 4.356 -0.088 RESID 34 (P): CA 65.956 65.956 65.649 0.307 RESID 34 (P): CB 31.185 31.185 31.395 -0.210 RESID 35 (E): N 116.576 116.576 118.248 -1.672 RESID 35 (E): HA 3.936 3.936 4.055 -0.119 RESID 35 (E): CA 58.500 58.500 59.708 -1.208 RESID 35 (E): CB 29.201 29.201 29.504 -0.303 RESID 35 (E): H 7.019 7.019 8.159 -1.140 RESID 36 (I): N 122.127 122.127 119.768 2.359 RESID 36 (I): HA 3.606 3.606 3.574 0.032 RESID 36 (I): CA 65.649 65.649 65.353 0.296 RESID 36 (I): CB 38.181 38.181 38.079 0.102 RESID 36 (I): H 8.369 8.369 8.388 -0.019 RESID 37 (E): N 117.968 117.968 119.284 -1.316 RESID 37 (E): HA 3.924 3.924 3.484 0.440 RESID 37 (E): CA 59.520 59.520 59.158 0.362 RESID 37 (E): CB 28.326 28.326 28.566 -0.240 RESID 37 (E): H 8.353 8.353 8.238 0.115 RESID 38 (K): N 118.828 118.828 120.033 -1.205 RESID 38 (K): HA 4.094 4.094 3.851 0.243 RESID 38 (K): CA 59.700 59.700 59.679 0.021 RESID 38 (K): CB 32.180 32.180 32.262 -0.082 RESID 38 (K): H 7.520 7.520 7.715 -0.195 RESID 39 (D): N 120.922 120.922 120.220 0.702 RESID 39 (D): HA 4.447 4.447 4.340 0.107 RESID 39 (D): CA 56.500 56.500 57.307 -0.807 RESID 39 (D): CB 38.908 38.908 40.803 -1.895 RESID 39 (D): H 7.848 7.848 7.510 0.338 RESID 40 (L): N 123.185 123.185 119.983 3.202 RESID 40 (L): HA 4.148 4.148 4.217 -0.069 RESID 40 (L): CA 58.298 58.298 58.172 0.126 RESID 40 (L): CB 42.370 42.370 41.096 1.274 RESID 40 (L): H 8.976 8.976 8.055 0.921 RESID 41 (D): N 119.246 119.246 118.852 0.394 RESID 41 (D): HA 4.227 4.227 3.993 0.234 RESID 41 (D): CA 56.998 56.998 57.044 -0.046 RESID 41 (D): CB 39.586 39.586 40.375 -0.789 RESID 41 (D): H 8.611 8.611 7.615 0.996 RESID 42 (A): N 119.387 119.387 122.080 -2.693 RESID 42 (A): HA 4.066 4.066 4.006 0.060 RESID 42 (A): CA 54.622 54.622 54.919 -0.297 RESID 42 (A): CB 18.006 18.006 18.046 -0.040 RESID 42 (A): H 7.614 7.614 7.896 -0.282 RESID 43 (W): N 120.382 120.382 116.192 4.190 RESID 43 (W): HA 4.227 4.227 4.524 -0.297 RESID 43 (W): CA 61.613 61.613 57.639 3.974 RESID 43 (W): CB 28.230 28.230 29.128 -0.898 RESID 43 (W): H 8.121 8.121 7.471 0.650 RESID 44 (V): N 120.028 120.028 123.000 -2.972 RESID 44 (V): HA 2.863 2.863 2.850 0.013 RESID 44 (V): CA 65.694 65.694 65.700 -0.006 RESID 44 (V): CB 30.825 30.825 30.690 0.135 RESID 44 (V): H 9.040 9.040 7.333 1.707 RESID 45 (D): N 118.438 118.438 117.206 1.232 RESID 45 (D): HA 4.319 4.319 4.341 -0.022 RESID 45 (D): CA 56.000 56.000 56.388 -0.388 RESID 45 (D): CB 38.500 38.500 40.988 -2.488 RESID 45 (D): H 7.485 7.485 8.183 -0.698 RESID 46 (T): N 110.299 110.299 113.097 -2.798 RESID 46 (T): HA 4.180 4.180 4.272 -0.092 RESID 46 (T): CA 63.252 63.252 63.283 -0.031 RESID 46 (T): CB 70.112 70.112 69.260 0.853 RESID 46 (T): H 7.580 7.580 7.585 -0.005 RESID 47 (L): N 120.158 120.158 121.920 -1.762 RESID 47 (L): HA 3.838 3.838 4.232 -0.394 RESID 47 (L): CA 55.604 55.604 56.261 -0.657 RESID 47 (L): CB 43.115 43.115 42.558 0.557 RESID 47 (L): H 7.022 7.022 7.668 -0.646 RESID 48 (G): N 104.927 104.927 106.531 -1.604 RESID 48 (G): CA 44.500 44.500 44.732 -0.232 RESID 48 (G): H 7.667 7.667 8.013 -0.346 RESID 49 (G): N 108.141 108.141 111.630 -3.489 RESID 49 (G): CA 46.819 46.819 45.267 1.552 RESID 49 (G): H 8.533 8.533 7.779 0.754 RESID 50 (D): N 122.133 122.133 120.205 1.928 RESID 50 (D): HA 4.821 4.821 4.180 0.641 RESID 50 (D): CA 52.962 52.962 56.040 -3.078 RESID 50 (D): CB 39.400 39.400 40.558 -1.158 RESID 50 (D): H 8.335 8.335 8.599 -0.264 RESID 51 (Y): N 116.727 116.727 120.334 -3.607 RESID 51 (Y): HA 4.026 4.026 4.078 -0.052 RESID 51 (Y): CA 62.982 62.982 58.215 4.768 RESID 51 (Y): CB 38.425 38.425 36.529 1.896 RESID 51 (Y): H 7.307 7.307 7.436 -0.129 RESID 52 (K): N 119.945 119.945 119.921 0.024 RESID 52 (K): HA 3.881 3.881 4.034 -0.153 RESID 52 (K): CA 60.138 60.138 59.773 0.365 RESID 52 (K): CB 32.016 32.016 31.727 0.289 RESID 52 (K): H 8.370 8.370 7.864 0.506 RESID 53 (A): N 121.977 121.977 121.936 0.041 RESID 53 (A): HA 4.098 4.098 4.338 -0.240 RESID 53 (A): CA 55.203 55.203 54.772 0.431 RESID 53 (A): CB 17.795 17.795 18.335 -0.540 RESID 53 (A): H 7.913 7.913 7.987 -0.074 RESID 54 (K): N 117.600 117.600 119.729 -2.129 RESID 54 (K): HA 4.075 4.075 3.880 0.195 RESID 54 (K): CA 59.428 59.428 58.720 0.708 RESID 54 (K): CB 33.451 33.451 31.808 1.643 RESID 54 (K): H 7.963 7.963 7.373 0.590 RESID 55 (F): N 123.083 123.083 121.933 1.150 RESID 55 (F): HA 3.917 3.917 4.507 -0.590 RESID 55 (F): CA 60.008 60.008 60.261 -0.253 RESID 55 (F): CB 39.665 39.665 39.033 0.632 RESID 55 (F): H 8.967 8.967 8.525 0.442 RESID 56 (E): N 118.603 118.603 117.853 0.750 RESID 56 (E): HA 3.705 3.705 3.509 0.196 RESID 56 (E): CA 58.898 58.898 59.273 -0.375 RESID 56 (E): CB 27.915 27.915 28.992 -1.077 RESID 56 (E): H 8.514 8.514 8.523 -0.009 RESID 57 (T): N 117.055 117.055 115.934 1.121 RESID 57 (T): HA 3.803 3.803 3.987 -0.184 RESID 57 (T): CA 66.912 66.912 65.672 1.240 RESID 57 (T): CB 68.800 68.800 68.546 0.254 RESID 57 (T): H 7.997 7.997 7.791 0.206 RESID 58 (F): N 123.608 123.608 121.545 2.063 RESID 58 (F): HA 4.310 4.310 4.188 0.122 RESID 58 (F): CA 60.800 60.800 61.711 -0.911 RESID 58 (F): CB 38.994 38.994 38.486 0.508 RESID 58 (F): H 7.898 7.898 8.607 -0.709 RESID 59 (K): N 119.410 119.410 119.586 -0.176 RESID 59 (K): HA 3.411 3.411 4.008 -0.597 RESID 59 (K): CA 59.959 59.959 59.678 0.281 RESID 59 (K): CB 31.609 31.609 31.994 -0.385 RESID 59 (K): H 8.337 8.337 8.578 -0.241 RESID 60 (K): N 119.497 119.497 118.685 0.812 RESID 60 (K): HA 3.837 3.837 3.991 -0.154 RESID 60 (K): CA 59.698 59.698 59.334 0.365 RESID 60 (K): CB 32.297 32.297 32.099 0.198 RESID 60 (K): H 7.612 7.612 7.741 -0.129 RESID 61 (E): N 120.540 120.540 120.022 0.518 RESID 61 (E): HA 3.998 3.998 3.997 0.001 RESID 61 (E): CA 58.700 58.700 59.777 -1.077 RESID 61 (E): CB 28.053 28.053 29.604 -1.551 RESID 61 (E): H 8.071 8.071 8.092 -0.021 RESID 62 (M): N 121.290 121.290 118.046 3.244 RESID 62 (M): HA 4.097 4.097 4.261 -0.164 RESID 62 (M): CA 57.200 57.200 58.812 -1.612 RESID 62 (M): CB 31.803 31.803 32.223 -0.420 RESID 62 (M): H 8.133 8.133 8.636 -0.503 RESID 63 (K): N 120.378 120.378 120.485 -0.107 RESID 63 (K): HA 3.945 3.945 3.948 -0.003 RESID 63 (K): CA 59.000 59.000 59.755 -0.755 RESID 63 (K): CB 32.010 32.010 32.346 -0.336 RESID 63 (K): H 7.842 7.842 7.975 -0.133 RESID 64 (A): N 122.025 122.025 121.892 0.133 RESID 64 (A): HA 4.140 4.140 4.087 0.053 RESID 64 (A): CA 54.860 54.860 55.260 -0.400 RESID 64 (A): CB 17.803 17.803 18.104 -0.301 RESID 64 (A): H 7.664 7.664 8.102 -0.438 RESID 65 (K): N 119.948 119.948 119.258 0.690 RESID 65 (K): HA 3.999 3.999 3.969 0.030 RESID 65 (K): CA 58.722 58.722 59.834 -1.112 RESID 65 (K): CB 31.998 31.998 32.550 -0.552 RESID 65 (K): H 7.982 7.982 8.111 -0.129 RESID 66 (E): N 118.632 118.632 119.075 -0.443 RESID 66 (E): HA 4.034 4.034 4.026 0.008 RESID 66 (E): CA 58.922 58.922 59.698 -0.776 RESID 66 (E): CB 27.846 27.846 29.575 -1.729 RESID 66 (E): H 8.261 8.261 8.340 -0.079 RESID 67 (A): HA 4.181 4.181 3.976 0.205 RESID 67 (A): CA 54.887 54.887 55.392 -0.505 RESID 67 (A): CB 17.858 17.858 18.246 -0.388 RESID 68 (E): N 119.398 119.398 119.668 -0.270 RESID 68 (E): HA 3.911 3.911 4.009 -0.098 RESID 68 (E): CA 58.632 58.632 59.501 -0.869 RESID 68 (E): CB 28.262 28.262 29.570 -1.308 RESID 68 (E): H 7.829 7.829 8.018 -0.189 RESID 69 (L): N 119.871 119.871 120.286 -0.415 RESID 69 (L): HA 4.038 4.038 3.930 0.108 RESID 69 (L): CA 58.087 58.087 58.173 -0.086 RESID 69 (L): CB 41.580 41.580 41.784 -0.204 RESID 69 (L): H 8.428 8.428 8.226 0.202 RESID 70 (A): N 122.464 122.464 121.399 1.065 RESID 70 (A): HA 4.160 4.160 3.959 0.201 RESID 70 (A): CA 54.831 54.831 55.193 -0.362 RESID 70 (A): CB 18.000 18.000 18.200 -0.200 RESID 70 (A): H 8.091 8.091 8.548 -0.457 RESID 71 (K): N 119.708 119.708 120.018 -0.310 RESID 71 (K): HA 4.087 4.087 4.010 0.077 RESID 71 (K): CA 58.836 58.836 59.565 -0.729 RESID 71 (K): CB 31.610 31.610 32.570 -0.960 RESID 71 (K): H 7.674 7.674 8.338 -0.664 RESID 72 (A): N 122.287 122.287 121.451 0.836 RESID 72 (A): HA 4.131 4.131 4.078 0.053 RESID 72 (A): CA 54.745 54.745 55.016 -0.271 RESID 72 (A): CB 17.735 17.735 18.248 -0.513 RESID 72 (A): H 7.902 7.902 8.008 -0.106 RESID 73 (H): N 118.207 118.207 118.573 -0.366 RESID 73 (H): HA 4.393 4.393 4.171 0.222 RESID 73 (H): CA 58.011 58.011 60.682 -2.671 RESID 73 (H): CB 28.480 28.480 30.067 -1.587 RESID 73 (H): H 8.458 8.458 8.586 -0.128 RESID 74 (E): N 119.264 119.264 119.380 -0.116 RESID 74 (E): HA 3.906 3.906 3.895 0.011 RESID 74 (E): CA 58.828 58.828 60.020 -1.192 RESID 74 (E): CB 27.939 27.939 29.655 -1.716 RESID 74 (E): H 8.226 8.226 8.612 -0.386 RESID 75 (E): N 122.303 122.303 119.021 3.282 RESID 75 (E): HA 4.083 4.083 4.013 0.070 RESID 75 (E): CA 58.251 58.251 59.001 -0.750 RESID 75 (E): CB 28.219 28.219 29.526 -1.307 RESID 75 (E): H 7.919 7.919 8.185 -0.266 RESID 76 (A): N 121.624 121.624 120.916 0.708 RESID 76 (A): HA 3.997 3.997 4.165 -0.168 RESID 76 (A): CA 54.697 54.697 54.591 0.106 RESID 76 (A): CB 17.587 17.587 18.681 -1.094 RESID 76 (A): H 7.671 7.671 7.789 -0.118 RESID 77 (V): N 119.173 119.173 119.528 -0.355 RESID 77 (V): HA 3.804 3.804 3.743 0.061 RESID 77 (V): CA 64.432 64.432 65.269 -0.837 RESID 77 (V): CB 32.372 32.372 31.500 0.872 RESID 77 (V): H 8.045 8.045 8.132 -0.087 RESID 78 (A): N 126.902 126.902 122.737 4.165 RESID 78 (A): HA 4.044 4.044 4.074 -0.030 RESID 78 (A): CA 54.153 54.153 54.964 -0.811 RESID 78 (A): CB 18.323 18.323 18.514 -0.191 RESID 78 (A): H 8.138 8.138 8.052 0.086 RESID 79 (K): N 114.908 114.908 116.676 -1.768 RESID 79 (K): HA 4.313 4.313 4.243 0.070 RESID 79 (K): CA 55.600 55.600 57.045 -1.445 RESID 79 (K): CB 32.718 32.718 32.266 0.452 RESID 79 (K): H 7.198 7.198 7.796 -0.598 RESID 80 (M): N 120.096 120.096 120.527 -0.431 RESID 80 (M): HA 4.418 4.418 4.637 -0.219 RESID 80 (M): CA 56.500 56.500 54.767 1.732 RESID 80 (M): CB 33.887 33.887 33.850 0.037 RESID 80 (M): H 7.541 7.541 7.970 -0.429 RESID 81 (T): N 113.534 113.534 113.546 -0.012 RESID 81 (T): HA 4.346 4.346 4.453 -0.107 RESID 81 (T): CA 61.327 61.327 61.052 0.275 RESID 81 (T): CB 68.579 68.579 67.800 0.779 RESID 81 (T): H 9.290 9.290 8.197 1.093 RESID 82 (P): HA 4.052 4.052 4.290 -0.238 RESID 82 (P): CA 65.940 65.940 65.461 0.479 RESID 82 (P): CB 31.828 31.828 32.039 -0.211 RESID 83 (E): N 116.084 116.084 119.182 -3.098 RESID 83 (E): HA 3.967 3.967 4.009 -0.042 RESID 83 (E): CA 59.600 59.600 59.189 0.411 RESID 83 (E): CB 28.316 28.316 27.912 0.404 RESID 83 (E): H 8.662 8.662 8.651 0.011 RESID 84 (A): N 124.175 124.175 122.405 1.770 RESID 84 (A): HA 4.057 4.057 4.070 -0.013 RESID 84 (A): CA 55.000 55.000 55.091 -0.091 RESID 84 (A): CB 18.595 18.595 18.215 0.380 RESID 84 (A): H 7.695 7.695 8.243 -0.548 RESID 85 (K): N 118.796 118.796 118.974 -0.178 RESID 85 (K): HA 3.760 3.760 4.008 -0.248 RESID 85 (K): CA 60.277 60.277 58.978 1.299 RESID 85 (K): CB 32.764 32.764 31.815 0.949 RESID 85 (K): H 8.529 8.529 7.643 0.886 RESID 86 (K): N 119.995 119.995 118.759 1.236 RESID 86 (K): HA 4.003 4.003 3.994 0.009 RESID 86 (K): CA 59.200 59.200 59.157 0.042 RESID 86 (K): CB 32.356 32.356 31.932 0.424 RESID 86 (K): H 7.835 7.835 7.601 0.234 RESID 87 (A): N 121.918 121.918 123.002 -1.084 RESID 87 (A): HA 4.089 4.089 4.082 0.007 RESID 87 (A): CA 54.663 54.663 55.079 -0.416 RESID 87 (A): CB 18.759 18.759 18.401 0.358 RESID 87 (A): H 7.564 7.564 8.055 -0.491 RESID 88 (D): N 116.921 116.921 118.941 -2.020 RESID 88 (D): HA 4.187 4.187 4.407 -0.220 RESID 88 (D): CA 57.581 57.581 57.848 -0.267 RESID 88 (D): CB 41.453 41.453 41.090 0.363 RESID 88 (D): H 8.819 8.819 8.334 0.485 RESID 89 (A): N 122.006 122.006 123.624 -1.618 RESID 89 (A): HA 4.066 4.066 4.281 -0.215 RESID 89 (A): CA 55.187 55.187 55.108 0.079 RESID 89 (A): CB 17.760 17.760 18.335 -0.575 RESID 89 (A): H 7.993 7.993 8.533 -0.540 RESID 90 (E): N 118.271 118.271 119.920 -1.649 RESID 90 (E): HA 4.009 4.009 3.917 0.092 RESID 90 (E): CA 58.693 58.693 59.637 -0.944 RESID 90 (E): CB 28.499 28.499 29.632 -1.133 RESID 90 (E): H 7.748 7.748 8.191 -0.443 RESID 91 (L): N 120.597 120.597 119.917 0.680 RESID 91 (L): HA 3.963 3.963 4.019 -0.056 RESID 91 (L): CA 58.115 58.115 57.974 0.141 RESID 91 (L): CB 41.618 41.618 42.122 -0.504 RESID 91 (L): H 8.433 8.433 8.128 0.305 RESID 92 (S): N 115.986 115.986 114.563 1.423 RESID 92 (S): HA 4.029 4.029 4.229 -0.200 RESID 92 (S): CA 61.657 61.657 61.973 -0.316 RESID 92 (S): CB 62.726 62.726 63.132 -0.406 RESID 92 (S): H 8.553 8.553 8.396 0.157 RESID 93 (K): N 120.638 120.638 121.709 -1.071 RESID 93 (K): HA 3.854 3.854 4.118 -0.264 RESID 93 (K): CA 59.000 59.000 58.801 0.199 RESID 93 (K): CB 32.243 32.243 31.654 0.589 RESID 93 (K): H 7.466 7.466 8.289 -0.823 RESID 94 (I): N 118.236 118.236 121.010 -2.774 RESID 94 (I): HA 3.733 3.733 4.104 -0.371 RESID 94 (I): CA 63.836 63.836 62.711 1.125 RESID 94 (I): CB 38.142 38.142 37.984 0.158 RESID 94 (I): H 7.157 7.157 8.292 -1.135 RESID 95 (A): N 119.817 119.817 119.735 0.082 RESID 95 (A): HA 3.812 3.812 4.123 -0.311 RESID 95 (A): CA 55.322 55.322 54.411 0.911 RESID 95 (A): CB 18.397 18.397 18.744 -0.347 RESID 95 (A): H 7.829 7.829 7.678 0.151 RESID 96 (E): N 113.237 113.237 116.372 -3.135 RESID 96 (E): HA 4.269 4.269 4.335 -0.066 RESID 96 (E): CA 54.700 54.700 57.283 -2.583 RESID 96 (E): CB 28.568 28.568 30.745 -2.177 RESID 96 (E): H 7.550 7.550 7.694 -0.144 RESID 97 (D): N 120.540 120.540 120.052 0.488 RESID 97 (D): HA 4.432 4.432 4.975 -0.543 RESID 97 (D): CA 54.130 54.130 53.819 0.311 RESID 97 (D): CB 39.731 39.731 41.698 -1.967 RESID 97 (D): H 7.272 7.272 8.268 -0.996 RESID 98 (D): N 125.783 125.783 121.723 4.060 RESID 98 (D): HA 4.657 4.657 4.505 0.152 RESID 98 (D): CA 54.640 54.640 56.605 -1.964 RESID 98 (D): CB 39.220 39.220 41.172 -1.952 RESID 98 (D): H 8.542 8.542 8.650 -0.108 RESID 99 (S): N 115.044 115.044 113.122 1.922 RESID 99 (S): HA 4.401 4.401 4.566 -0.165 RESID 99 (S): CA 59.404 59.404 58.781 0.623 RESID 99 (S): CB 64.033 64.033 63.678 0.355 RESID 99 (S): H 8.799 8.799 8.004 0.795 RESID 100 (L): N 121.409 121.409 124.935 -3.526 RESID 100 (L): HA 4.652 4.652 4.465 0.187 RESID 100 (L): CA 52.837 52.837 53.900 -1.063 RESID 100 (L): CB 45.132 45.132 40.517 4.615 RESID 100 (L): H 7.105 7.105 7.579 -0.474 RESID 101 (N): N 121.800 121.800 122.617 -0.817 RESID 101 (N): HA 4.701 4.701 4.828 -0.127 RESID 101 (N): CA 51.205 51.205 53.185 -1.980 RESID 101 (N): CB 38.435 38.435 39.349 -0.914 RESID 101 (N): H 8.632 8.632 7.928 0.704 RESID 102 (G): N 105.125 105.125 107.381 -2.256 RESID 102 (G): CA 48.004 48.004 45.497 2.507 RESID 102 (G): H 8.687 8.687 8.732 -0.045 RESID 103 (I): N 123.494 123.494 121.829 1.665 RESID 103 (I): HA 3.824 3.824 3.819 0.005 RESID 103 (I): CA 64.189 64.189 62.062 2.127 RESID 103 (I): CB 38.158 38.158 37.263 0.895 RESID 103 (I): H 7.677 7.677 8.279 -0.602 RESID 104 (Q): N 120.535 120.535 118.401 2.134 RESID 104 (Q): HA 4.018 4.018 3.871 0.147 RESID 104 (Q): CA 58.376 58.376 59.242 -0.867 RESID 104 (Q): CB 28.031 28.031 28.110 -0.079 RESID 104 (Q): H 8.428 8.428 8.794 -0.366 RESID 105 (K): N 118.211 118.211 119.593 -1.382 RESID 105 (K): HA 3.615 3.615 3.997 -0.382 RESID 105 (K): CA 60.525 60.525 59.473 1.052 RESID 105 (K): CB 33.527 33.527 32.131 1.396 RESID 105 (K): H 8.563 8.563 7.598 0.965 RESID 106 (A): HA 3.940 3.940 4.074 -0.134 RESID 106 (A): CA 51.537 51.537 54.840 -3.303 RESID 106 (A): CB 19.300 19.300 18.047 1.253 RESID 107 (Q): N 117.717 117.717 119.279 -1.562 RESID 107 (Q): HA 4.556 4.556 3.858 0.698 RESID 107 (Q): CA 55.000 55.000 59.490 -4.490 RESID 107 (Q): CB 28.769 28.769 28.412 0.357 RESID 107 (Q): H 8.666 8.666 8.619 0.047 RESID 108 (K): N 120.998 120.998 120.001 0.997 RESID 108 (K): HA 3.994 3.994 4.011 -0.017 RESID 108 (K): CA 59.519 59.519 59.686 -0.167 RESID 108 (K): CB 32.635 32.635 32.385 0.250 RESID 108 (K): H 8.065 8.065 7.816 0.249 RESID 109 (I): N 120.913 120.913 120.001 0.912 RESID 109 (I): HA 3.493 3.493 3.690 -0.197 RESID 109 (I): CA 65.669 65.669 64.714 0.955 RESID 109 (I): CB 38.153 38.153 36.747 1.406 RESID 109 (I): H 8.560 8.560 8.292 0.268 RESID 110 (Q): N 118.820 118.820 118.522 0.298 RESID 110 (Q): HA 3.993 3.993 4.119 -0.126 RESID 110 (Q): CA 58.900 58.900 58.837 0.063 RESID 110 (Q): CB 28.128 28.128 28.170 -0.042 RESID 110 (Q): H 8.130 8.130 8.274 -0.144 RESID 111 (A): N 120.358 120.358 121.828 -1.470 RESID 111 (A): HA 4.031 4.031 4.123 -0.092 RESID 111 (A): CA 54.800 54.800 55.017 -0.217 RESID 111 (A): CB 17.970 17.970 18.683 -0.713 RESID 111 (A): H 7.655 7.655 8.139 -0.484 RESID 112 (I): N 117.936 117.936 114.300 3.636 RESID 112 (I): HA 3.730 3.730 4.261 -0.531 RESID 112 (I): CA 63.853 63.853 62.717 1.136 RESID 112 (I): CB 38.161 38.161 38.005 0.156 RESID 112 (I): H 7.486 7.486 8.077 -0.591 RESID 113 (Y): N 121.429 121.429 122.565 -1.136 RESID 113 (Y): HA 3.887 3.887 4.110 -0.223 RESID 113 (Y): CA 62.354 62.354 61.873 0.481 RESID 113 (Y): CB 38.513 38.513 38.752 -0.239 RESID 113 (Y): H 8.601 8.601 8.447 0.154 RESID 114 (K): N 115.456 115.456 117.020 -1.564 RESID 114 (K): HA 4.048 4.048 3.962 0.086 RESID 114 (K): CA 58.800 58.800 58.535 0.265 RESID 114 (K): CB 32.601 32.601 32.207 0.394 RESID 114 (K): H 7.882 7.882 8.082 -0.200 RESID 115 (T): N 106.935 106.935 108.391 -1.456 RESID 115 (T): HA 4.338 4.338 4.373 -0.035 RESID 115 (T): CA 61.624 61.624 61.079 0.545 RESID 115 (T): CB 70.127 70.127 68.971 1.157 RESID 115 (T): H 7.450 7.450 7.238 0.212 RESID 116 (L): N 123.049 123.049 125.237 -2.188 RESID 116 (L): HA 4.498 4.498 4.770 -0.272 RESID 116 (L): CA 52.733 52.733 51.839 0.894 RESID 116 (L): CB 41.762 41.762 41.512 0.250 RESID 116 (L): H 7.238 7.238 7.382 -0.144 RESID 117 (P): HA 4.482 4.482 4.633 -0.151 RESID 117 (P): CA 62.190 62.190 62.188 0.002 RESID 117 (P): CB 32.454 32.454 32.987 -0.533 RESID 118 (Q): N 124.699 124.699 119.929 4.770 RESID 118 (Q): HA 3.599 3.599 3.934 -0.335 RESID 118 (Q): CB 28.200 28.200 28.265 -0.065 RESID 118 (Q): H 8.997 8.997 8.843 0.154 RESID 119 (S): N 112.132 112.132 115.983 -3.851 RESID 119 (S): HA 3.870 3.870 4.196 -0.326 RESID 119 (S): CA 61.300 61.300 61.158 0.142 RESID 119 (S): CB 61.791 61.791 62.658 -0.867 RESID 119 (S): H 8.756 8.756 8.477 0.279 RESID 120 (V): N 123.339 123.339 122.678 0.661 RESID 120 (V): HA 3.823 3.823 3.832 -0.009 RESID 120 (V): CA 65.403 65.403 65.014 0.389 RESID 120 (V): CB 31.735 31.735 31.177 0.558 RESID 120 (V): H 6.866 6.866 7.503 -0.637 RESID 121 (K): N 120.053 120.053 120.311 -0.258 RESID 121 (K): HA 3.655 3.655 3.939 -0.284 RESID 121 (K): CA 61.064 61.064 59.974 1.090 RESID 121 (K): CB 31.951 31.951 31.963 -0.012 RESID 121 (K): H 7.805 7.805 7.964 -0.159 RESID 122 (D): N 117.269 117.269 118.955 -1.686 RESID 122 (D): HA 4.295 4.295 4.547 -0.252 RESID 122 (D): CA 56.694 56.694 57.486 -0.792 RESID 122 (D): CB 39.047 39.047 41.223 -2.176 RESID 122 (D): H 8.520 8.520 8.241 0.279 RESID 123 (E): N 119.790 119.790 119.161 0.629 RESID 123 (E): HA 3.988 3.988 4.117 -0.129 RESID 123 (E): CA 59.663 59.663 58.843 0.820 RESID 123 (E): CB 30.790 30.790 29.637 1.153 RESID 123 (E): H 7.499 7.499 8.095 -0.596 RESID 124 (L): N 118.211 118.211 117.148 1.063 RESID 124 (L): HA 3.993 3.993 4.517 -0.524 RESID 124 (L): CA 57.210 57.210 56.767 0.443 RESID 124 (L): CB 41.597 41.597 42.302 -0.705 RESID 124 (L): H 8.020 8.020 8.131 -0.111 RESID 125 (E): N 117.899 117.899 121.425 -3.526 RESID 125 (E): HA 4.018 4.018 3.976 0.042 RESID 125 (E): CA 57.727 57.727 59.088 -1.361 RESID 125 (E): CB 28.412 28.412 29.184 -0.772 RESID 125 (E): H 8.060 8.060 8.276 -0.216 RESID 126 (K): N 118.123 118.123 117.375 0.748 RESID 126 (K): HA 4.101 4.101 4.150 -0.049 RESID 126 (K): CA 57.453 57.453 56.553 0.900 RESID 126 (K): CB 32.551 32.551 32.804 -0.253 RESID 126 (K): H 7.657 7.657 7.911 -0.254 RESID 127 (G): N 106.728 106.728 109.268 -2.540 RESID 127 (G): CA 45.447 45.447 45.955 -0.508 RESID 127 (G): H 7.880 7.880 8.144 -0.264 RESID 128 (I): N 117.946 117.946 119.909 -1.963 RESID 128 (I): HA 4.106 4.106 4.303 -0.197 RESID 128 (I): CA 61.075 61.075 59.098 1.977 RESID 128 (I): CB 38.968 38.968 35.492 3.477 RESID 128 (I): H 7.816 7.816 8.021 -0.205 RESID 129 (G): N 111.473 111.473 112.682 -1.209 RESID 129 (G): CA 44.442 44.442 44.706 -0.264 RESID 129 (G): H 7.950 7.950 8.317 -0.367 RESID 130 (P): HA 4.283 4.283 4.351 -0.069 RESID 130 (P): CA 62.850 62.850 62.981 -0.131 RESID 130 (P): CB 31.610 31.610 30.687 0.923 RESID 131 (A): N 123.923 123.923 128.327 -4.404 RESID 131 (A): HA 4.163 4.163 4.381 -0.218 RESID 131 (A): CA 52.313 52.313 51.996 0.317 RESID 131 (A): CB 19.000 19.000 21.025 -2.025 RESID 131 (A): H 8.198 8.198 8.072 0.126 RESID 132 (V): N 119.517 119.517 122.907 -3.390 RESID 132 (V): HA 4.269 4.269 4.452 -0.183 RESID 132 (V): CA 59.423 59.423 61.064 -1.641 RESID 132 (V): CB 32.560 32.560 31.165 1.395 RESID 132 (V): H 7.825 7.825 8.452 -0.627 RESID 133 (P): HA 4.275 4.275 4.735 -0.460 RESID 133 (P): CA 63.262 63.262 62.726 0.536 RESID 133 (P): CB 31.829 31.829 33.055 -1.226 N HA C CA CB H RESID 3 (T): 0.677 -0.341 ----- -0.342 0.047 -0.003 RESID 4 (P): ----- -0.226 ----- -0.523 -1.167 ----- RESID 8 (P): ----- 1.182 ----- 3.281 0.431 ----- RESID 9 (F): -15.306 0.413 ----- -2.878 -1.411 -2.230 RESID 10 (L): 5.191 0.052 ----- -0.983 1.953 -0.602 RESID 11 (A): 1.268 -0.137 ----- 1.141 -0.541 -0.584 RESID 12 (G): 3.574 ----- ----- 0.260 ----- 0.314 RESID 13 (A): 0.483 -0.502 ----- 0.642 -2.180 0.144 RESID 14 (P): ----- -0.161 ----- 0.339 -0.438 ----- RESID 15 (Q): 1.695 -0.033 ----- -0.967 0.024 0.052 RESID 16 (D): -2.345 -0.149 ----- -0.726 -2.120 0.255 RESID 17 (V): 3.887 -0.083 ----- 0.163 -0.303 -0.363 RESID 18 (V): -1.937 -0.433 ----- 0.502 1.073 -1.158 RESID 19 (K): -3.401 -0.150 ----- 0.560 0.719 0.112 RESID 20 (A): -0.985 -0.012 ----- 0.077 0.353 -0.009 RESID 21 (F): 1.707 -1.179 ----- -0.778 -1.207 -0.786 RESID 22 (F): -3.236 0.234 ----- 0.573 -0.428 -1.107 RESID 23 (E): 0.846 -0.008 ----- -0.652 -1.569 0.047 RESID 24 (L): 2.635 -0.195 ----- 0.309 -0.864 -0.339 RESID 25 (L): -2.225 -0.250 ----- 0.609 0.354 -0.819 RESID 26 (K): 1.226 -0.009 ----- -0.574 0.162 -0.584 RESID 27 (K): 1.918 -0.168 ----- 0.321 -0.783 0.587 RESID 28 (D): -1.567 -0.128 ----- -2.219 -2.963 0.248 RESID 29 (E): -0.737 -0.059 ----- 0.443 -1.013 -0.672 RESID 30 (T): -1.664 0.040 ----- -0.344 -0.606 -0.071 RESID 31 (K): -0.896 -0.134 ----- 0.348 0.723 0.264 RESID 32 (T): -6.379 -0.261 ----- -0.305 -0.194 -0.511 RESID 33 (D): -2.125 0.252 ----- -0.384 -2.468 0.277 RESID 34 (P): ----- -0.088 ----- 0.307 -0.210 ----- RESID 35 (E): -1.672 -0.119 ----- -1.208 -0.303 -1.140 RESID 36 (I): 2.359 0.032 ----- 0.296 0.102 -0.019 RESID 37 (E): -1.316 0.440 ----- 0.362 -0.240 0.115 RESID 38 (K): -1.205 0.243 ----- 0.021 -0.082 -0.195 RESID 39 (D): 0.702 0.107 ----- -0.807 -1.895 0.338 RESID 40 (L): 3.202 -0.069 ----- 0.126 1.274 0.921 RESID 41 (D): 0.394 0.234 ----- -0.046 -0.789 0.996 RESID 42 (A): -2.693 0.060 ----- -0.297 -0.040 -0.282 RESID 43 (W): 4.190 -0.297 ----- 3.974 -0.898 0.650 RESID 44 (V): -2.972 0.013 ----- -0.006 0.135 1.707 RESID 45 (D): 1.232 -0.022 ----- -0.388 -2.488 -0.698 RESID 46 (T): -2.798 -0.092 ----- -0.031 0.853 -0.005 RESID 47 (L): -1.762 -0.394 ----- -0.657 0.557 -0.646 RESID 48 (G): -1.604 ----- ----- -0.232 ----- -0.346 RESID 49 (G): -3.489 ----- ----- 1.552 ----- 0.754 RESID 50 (D): 1.928 0.641 ----- -3.078 -1.158 -0.264 RESID 51 (Y): -3.607 -0.052 ----- 4.768 1.896 -0.129 RESID 52 (K): 0.024 -0.153 ----- 0.365 0.289 0.506 RESID 53 (A): 0.041 -0.240 ----- 0.431 -0.540 -0.074 RESID 54 (K): -2.129 0.195 ----- 0.708 1.643 0.590 RESID 55 (F): 1.150 -0.590 ----- -0.253 0.632 0.442 RESID 56 (E): 0.750 0.196 ----- -0.375 -1.077 -0.009 RESID 57 (T): 1.121 -0.184 ----- 1.240 0.254 0.206 RESID 58 (F): 2.063 0.122 ----- -0.911 0.508 -0.709 RESID 59 (K): -0.176 -0.597 ----- 0.281 -0.385 -0.241 RESID 60 (K): 0.812 -0.154 ----- 0.365 0.198 -0.129 RESID 61 (E): 0.518 0.001 ----- -1.077 -1.551 -0.021 RESID 62 (M): 3.244 -0.164 ----- -1.612 -0.420 -0.503 RESID 63 (K): -0.107 -0.003 ----- -0.755 -0.336 -0.133 RESID 64 (A): 0.133 0.053 ----- -0.400 -0.301 -0.438 RESID 65 (K): 0.690 0.030 ----- -1.112 -0.552 -0.129 RESID 66 (E): -0.443 0.008 ----- -0.776 -1.729 -0.079 RESID 67 (A): ----- 0.205 ----- -0.505 -0.388 ----- RESID 68 (E): -0.270 -0.098 ----- -0.869 -1.308 -0.189 RESID 69 (L): -0.415 0.108 ----- -0.086 -0.204 0.202 RESID 70 (A): 1.065 0.201 ----- -0.362 -0.200 -0.457 RESID 71 (K): -0.310 0.077 ----- -0.729 -0.960 -0.664 RESID 72 (A): 0.836 0.053 ----- -0.271 -0.513 -0.106 RESID 73 (H): -0.366 0.222 ----- -2.671 -1.587 -0.128 RESID 74 (E): -0.116 0.011 ----- -1.192 -1.716 -0.386 RESID 75 (E): 3.282 0.070 ----- -0.750 -1.307 -0.266 RESID 76 (A): 0.708 -0.168 ----- 0.106 -1.094 -0.118 RESID 77 (V): -0.355 0.061 ----- -0.837 0.872 -0.087 RESID 78 (A): 4.165 -0.030 ----- -0.811 -0.191 0.086 RESID 79 (K): -1.768 0.070 ----- -1.445 0.452 -0.598 RESID 80 (M): -0.431 -0.219 ----- 1.732 0.037 -0.429 RESID 81 (T): -0.012 -0.107 ----- 0.275 0.779 1.093 RESID 82 (P): ----- -0.238 ----- 0.479 -0.211 ----- RESID 83 (E): -3.098 -0.042 ----- 0.411 0.404 0.011 RESID 84 (A): 1.770 -0.013 ----- -0.091 0.380 -0.548 RESID 85 (K): -0.178 -0.248 ----- 1.299 0.949 0.886 RESID 86 (K): 1.236 0.009 ----- 0.042 0.424 0.234 RESID 87 (A): -1.084 0.007 ----- -0.416 0.358 -0.491 RESID 88 (D): -2.020 -0.220 ----- -0.267 0.363 0.485 RESID 89 (A): -1.618 -0.215 ----- 0.079 -0.575 -0.540 RESID 90 (E): -1.649 0.092 ----- -0.944 -1.133 -0.443 RESID 91 (L): 0.680 -0.056 ----- 0.141 -0.504 0.305 RESID 92 (S): 1.423 -0.200 ----- -0.316 -0.406 0.157 RESID 93 (K): -1.071 -0.264 ----- 0.199 0.589 -0.823 RESID 94 (I): -2.774 -0.371 ----- 1.125 0.158 -1.135 RESID 95 (A): 0.082 -0.311 ----- 0.911 -0.347 0.151 RESID 96 (E): -3.135 -0.066 ----- -2.583 -2.177 -0.144 RESID 97 (D): 0.488 -0.543 ----- 0.311 -1.967 -0.996 RESID 98 (D): 4.060 0.152 ----- -1.964 -1.952 -0.108 RESID 99 (S): 1.922 -0.165 ----- 0.623 0.355 0.795 RESID 100 (L): -3.526 0.187 ----- -1.063 4.615 -0.474 RESID 101 (N): -0.817 -0.127 ----- -1.980 -0.914 0.704 RESID 102 (G): -2.256 ----- ----- 2.507 ----- -0.045 RESID 103 (I): 1.665 0.005 ----- 2.127 0.895 -0.602 RESID 104 (Q): 2.134 0.147 ----- -0.867 -0.079 -0.366 RESID 105 (K): -1.382 -0.382 ----- 1.052 1.396 0.965 RESID 106 (A): ----- -0.134 ----- -3.303 1.253 ----- RESID 107 (Q): -1.562 0.698 ----- -4.490 0.357 0.047 RESID 108 (K): 0.997 -0.017 ----- -0.167 0.250 0.249 RESID 109 (I): 0.912 -0.197 ----- 0.955 1.406 0.268 RESID 110 (Q): 0.298 -0.126 ----- 0.063 -0.042 -0.144 RESID 111 (A): -1.470 -0.092 ----- -0.217 -0.713 -0.484 RESID 112 (I): 3.636 -0.531 ----- 1.136 0.156 -0.591 RESID 113 (Y): -1.136 -0.223 ----- 0.481 -0.239 0.154 RESID 114 (K): -1.564 0.086 ----- 0.265 0.394 -0.200 RESID 115 (T): -1.456 -0.035 ----- 0.545 1.157 0.212 RESID 116 (L): -2.188 -0.272 ----- 0.894 0.250 -0.144 RESID 117 (P): ----- -0.151 ----- 0.002 -0.533 ----- RESID 118 (Q): 4.770 -0.335 ----- ----- -0.065 0.154 RESID 119 (S): -3.851 -0.326 ----- 0.142 -0.867 0.279 RESID 120 (V): 0.661 -0.009 ----- 0.389 0.558 -0.637 RESID 121 (K): -0.258 -0.284 ----- 1.090 -0.012 -0.159 RESID 122 (D): -1.686 -0.252 ----- -0.792 -2.176 0.279 RESID 123 (E): 0.629 -0.129 ----- 0.820 1.153 -0.596 RESID 124 (L): 1.063 -0.524 ----- 0.443 -0.705 -0.111 RESID 125 (E): -3.526 0.042 ----- -1.361 -0.772 -0.216 RESID 126 (K): 0.748 -0.049 ----- 0.900 -0.253 -0.254 RESID 127 (G): -2.540 ----- ----- -0.508 ----- -0.264 RESID 128 (I): -1.963 -0.197 ----- 1.977 3.477 -0.205 RESID 129 (G): -1.209 ----- ----- -0.264 ----- -0.367 RESID 130 (P): ----- -0.069 ----- -0.131 0.923 ----- RESID 131 (A): -4.404 -0.218 ----- 0.317 -2.025 0.126 RESID 132 (V): -3.390 -0.183 ----- -1.641 1.395 -0.627 RESID 133 (P): ----- -0.460 ----- 0.536 -1.226 ----- DATA CS_STAT_INFO N RMS: 2.571 ppm Count: 118 Average Difference: 0.345 +/- 2.558 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 135 Average Difference: 0.066 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.238 ppm Count: 128 Average Difference: 0.093 +/- 1.239 ppm DATA CS_STAT_INFO CB RMS: 1.162 ppm Count: 123 Average Difference: 0.218 +/- 1.146 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 119 Average Difference: 0.115 +/- 0.534 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.560 4.560 4.829 -0.269 RESID 2 (D): CA 53.200 53.200 54.099 -0.899 RESID 2 (D): CB 39.400 39.400 41.944 -2.544 RESID 2 (D): H 8.195 8.195 8.666 -0.471 RESID 3 (T): N 116.354 116.354 114.522 1.832 RESID 3 (T): HA 4.304 4.304 4.746 -0.442 RESID 3 (T): CA 59.975 59.975 59.524 0.451 RESID 3 (T): CB 69.280 69.280 69.460 -0.180 RESID 3 (T): H 7.870 7.870 7.720 0.150 RESID 4 (P): HA 4.481 4.481 4.670 -0.189 RESID 4 (P): CA 61.363 61.363 61.990 -0.627 RESID 4 (P): CB 29.998 29.998 31.076 -1.078 RESID 8 (P): HA 4.116 4.116 2.913 1.203 RESID 8 (P): CA 65.392 65.392 62.247 3.145 RESID 8 (P): CB 31.976 31.976 31.107 0.869 RESID 9 (F): N 109.414 109.414 122.365 -12.951 RESID 9 (F): HA 4.486 4.486 4.242 0.244 RESID 9 (F): CA 57.754 57.754 60.713 -2.959 RESID 9 (F): CB 37.396 37.396 38.576 -1.180 RESID 9 (F): H 6.203 6.203 8.483 -2.280 RESID 10 (L): N 117.913 117.913 112.425 5.488 RESID 10 (L): HA 4.295 4.295 4.689 -0.394 RESID 10 (L): CA 52.749 52.749 53.338 -0.589 RESID 10 (L): CB 42.361 42.361 40.469 1.892 RESID 10 (L): H 6.980 6.980 7.451 -0.471 RESID 11 (A): N 123.765 123.765 122.658 1.107 RESID 11 (A): HA 3.865 3.865 4.023 -0.158 RESID 11 (A): CA 54.417 54.417 53.476 0.941 RESID 11 (A): CB 17.938 17.938 18.731 -0.793 RESID 11 (A): H 6.998 6.998 7.610 -0.612 RESID 12 (G): N 112.408 112.408 108.676 3.732 RESID 12 (G): CA 45.234 45.234 44.985 0.249 RESID 12 (G): H 8.746 8.746 8.339 0.407 RESID 13 (A): N 123.861 123.861 123.832 0.029 RESID 13 (A): HA 4.579 4.579 5.146 -0.567 RESID 13 (A): CA 50.797 50.797 50.256 0.541 RESID 13 (A): CB 18.003 18.003 20.538 -2.535 RESID 13 (A): H 7.904 7.904 7.936 -0.032 RESID 14 (P): HA 4.487 4.487 4.676 -0.189 RESID 14 (P): CA 62.432 62.432 62.182 0.250 RESID 14 (P): CB 32.436 32.436 32.594 -0.158 RESID 15 (Q): N 121.929 121.929 119.839 2.090 RESID 15 (Q): HA 3.934 3.934 4.004 -0.070 RESID 15 (Q): CA 59.199 59.199 60.273 -1.074 RESID 15 (Q): CB 28.505 28.505 28.264 0.241 RESID 15 (Q): H 8.878 8.878 8.871 0.007 RESID 16 (D): N 115.696 115.696 118.857 -3.161 RESID 16 (D): HA 4.284 4.284 4.452 -0.168 RESID 16 (D): CA 56.587 56.587 57.782 -1.195 RESID 16 (D): CB 38.294 38.294 40.236 -1.942 RESID 16 (D): H 8.952 8.952 8.737 0.215 RESID 17 (V): N 123.529 123.529 119.743 3.786 RESID 17 (V): HA 3.876 3.876 3.942 -0.066 RESID 17 (V): CA 65.943 65.943 65.817 0.126 RESID 17 (V): CB 31.636 31.636 32.093 -0.457 RESID 17 (V): H 7.339 7.339 7.683 -0.344 RESID 18 (V): N 119.813 119.813 121.384 -1.571 RESID 18 (V): HA 3.311 3.311 3.808 -0.497 RESID 18 (V): CA 67.455 67.455 67.597 -0.142 RESID 18 (V): CB 31.677 31.677 31.231 0.446 RESID 18 (V): H 7.319 7.319 8.432 -1.113 RESID 19 (K): N 117.257 117.257 120.227 -2.970 RESID 19 (K): HA 4.031 4.031 4.120 -0.089 RESID 19 (K): CA 59.735 59.735 59.128 0.607 RESID 19 (K): CB 32.444 32.444 31.764 0.680 RESID 19 (K): H 8.527 8.527 8.336 0.191 RESID 20 (A): N 120.943 120.943 121.776 -0.833 RESID 20 (A): HA 3.961 3.961 3.960 0.001 RESID 20 (A): CA 55.018 55.018 54.908 0.110 RESID 20 (A): CB 18.176 18.176 17.797 0.379 RESID 20 (A): H 7.436 7.436 7.479 -0.043 RESID 21 (F): N 121.447 121.447 119.738 1.709 RESID 21 (F): HA 2.814 2.814 4.082 -1.268 RESID 21 (F): CA 60.563 60.563 60.780 -0.217 RESID 21 (F): CB 37.747 37.747 38.777 -1.030 RESID 21 (F): H 7.709 7.709 8.531 -0.822 RESID 22 (F): N 115.993 115.993 119.157 -3.164 RESID 22 (F): HA 3.760 3.760 3.289 0.471 RESID 22 (F): CA 62.463 62.463 61.996 0.467 RESID 22 (F): CB 38.280 38.280 38.512 -0.232 RESID 22 (F): H 7.500 7.500 8.359 -0.859 RESID 23 (E): N 120.666 120.666 119.535 1.131 RESID 23 (E): HA 3.940 3.940 3.996 -0.056 RESID 23 (E): CA 58.700 58.700 59.128 -0.428 RESID 23 (E): CB 28.070 28.070 29.667 -1.597 RESID 23 (E): H 8.306 8.306 8.160 0.146 RESID 24 (L): N 124.143 124.143 121.273 2.870 RESID 24 (L): HA 3.725 3.725 4.014 -0.289 RESID 24 (L): CA 58.092 58.092 57.676 0.416 RESID 24 (L): CB 40.996 40.996 42.032 -1.036 RESID 24 (L): H 7.479 7.479 7.832 -0.353 RESID 25 (L): N 116.878 116.878 119.157 -2.279 RESID 25 (L): HA 3.522 3.522 3.929 -0.407 RESID 25 (L): CA 57.826 57.826 57.870 -0.044 RESID 25 (L): CB 41.024 41.024 41.106 -0.082 RESID 25 (L): H 7.347 7.347 8.375 -1.028 RESID 26 (K): N 118.460 118.460 117.607 0.853 RESID 26 (K): HA 3.961 3.961 4.059 -0.098 RESID 26 (K): CA 58.700 58.700 58.703 -0.002 RESID 26 (K): CB 32.151 32.151 31.733 0.418 RESID 26 (K): H 7.528 7.528 8.171 -0.643 RESID 27 (K): N 121.136 121.136 118.156 2.980 RESID 27 (K): HA 3.964 3.964 4.204 -0.240 RESID 27 (K): CA 58.842 58.842 58.488 0.354 RESID 27 (K): CB 31.953 31.953 33.057 -1.104 RESID 27 (K): H 8.122 8.122 7.474 0.648 RESID 28 (D): N 116.768 116.768 118.287 -1.519 RESID 28 (D): HA 4.622 4.622 4.818 -0.196 RESID 28 (D): CA 52.540 52.540 54.160 -1.620 RESID 28 (D): CB 37.756 37.756 41.255 -3.499 RESID 28 (D): H 7.786 7.786 7.606 0.180 RESID 29 (E): N 119.405 119.405 120.286 -0.881 RESID 29 (E): HA 4.052 4.052 4.105 -0.053 RESID 29 (E): CA 59.400 59.400 58.745 0.655 RESID 29 (E): CB 28.547 28.547 29.653 -1.106 RESID 29 (E): H 7.231 7.231 7.800 -0.569 RESID 30 (T): N 105.811 105.811 112.618 -6.807 RESID 30 (T): HA 4.421 4.421 4.300 0.121 RESID 30 (T): CA 61.089 61.089 62.789 -1.700 RESID 30 (T): CB 68.781 68.781 68.981 -0.200 RESID 30 (T): H 7.894 7.894 7.992 -0.098 RESID 31 (K): N 122.194 122.194 121.918 0.276 RESID 31 (K): HA 4.485 4.485 4.491 -0.006 RESID 31 (K): CA 56.190 56.190 55.552 0.638 RESID 31 (K): CB 34.060 34.060 33.191 0.869 RESID 31 (K): H 7.650 7.650 7.570 0.080 RESID 32 (T): N 109.072 109.072 112.090 -3.018 RESID 32 (T): HA 4.233 4.233 4.420 -0.187 RESID 32 (T): CA 60.798 60.798 60.512 0.286 RESID 32 (T): CB 70.446 70.446 70.248 0.198 RESID 32 (T): H 7.787 7.787 7.884 -0.097 RESID 33 (D): N 120.385 120.385 122.235 -1.850 RESID 33 (D): HA 4.594 4.594 4.506 0.088 RESID 33 (D): CA 58.770 58.770 59.320 -0.550 RESID 33 (D): CB 37.192 37.192 39.513 -2.321 RESID 33 (D): H 9.280 9.280 9.026 0.254 RESID 34 (P): HA 4.268 4.268 4.325 -0.057 RESID 34 (P): CA 65.956 65.956 65.689 0.267 RESID 34 (P): CB 31.185 31.185 31.135 0.050 RESID 35 (E): N 116.576 116.576 118.648 -2.072 RESID 35 (E): HA 3.936 3.936 4.060 -0.124 RESID 35 (E): CA 58.500 58.500 59.423 -0.923 RESID 35 (E): CB 29.201 29.201 29.119 0.082 RESID 35 (E): H 7.019 7.019 8.547 -1.528 RESID 36 (I): N 122.127 122.127 119.425 2.702 RESID 36 (I): HA 3.606 3.606 3.491 0.115 RESID 36 (I): CA 65.649 65.649 64.957 0.692 RESID 36 (I): CB 38.181 38.181 37.703 0.478 RESID 36 (I): H 8.369 8.369 8.121 0.248 RESID 37 (E): N 117.968 117.968 119.763 -1.795 RESID 37 (E): HA 3.924 3.924 2.929 0.995 RESID 37 (E): CA 59.520 59.520 59.240 0.280 RESID 37 (E): CB 28.326 28.326 28.358 -0.032 RESID 37 (E): H 8.353 8.353 8.033 0.320 RESID 38 (K): N 118.828 118.828 119.466 -0.638 RESID 38 (K): HA 4.094 4.094 3.808 0.286 RESID 38 (K): CA 59.700 59.700 60.032 -0.333 RESID 38 (K): CB 32.180 32.180 32.081 0.099 RESID 38 (K): H 7.520 7.520 7.766 -0.246 RESID 39 (D): N 120.922 120.922 119.637 1.285 RESID 39 (D): HA 4.447 4.447 4.438 0.009 RESID 39 (D): CA 56.500 56.500 57.403 -0.903 RESID 39 (D): CB 38.908 38.908 40.592 -1.684 RESID 39 (D): H 7.848 7.848 7.527 0.321 RESID 40 (L): N 123.185 123.185 120.257 2.928 RESID 40 (L): HA 4.148 4.148 4.270 -0.122 RESID 40 (L): CA 58.298 58.298 58.540 -0.242 RESID 40 (L): CB 42.370 42.370 41.227 1.143 RESID 40 (L): H 8.976 8.976 8.115 0.861 RESID 41 (D): N 119.246 119.246 119.114 0.132 RESID 41 (D): HA 4.227 4.227 4.332 -0.105 RESID 41 (D): CA 56.998 56.998 57.490 -0.492 RESID 41 (D): CB 39.586 39.586 40.495 -0.909 RESID 41 (D): H 8.611 8.611 8.398 0.213 RESID 42 (A): N 119.387 119.387 122.484 -3.097 RESID 42 (A): HA 4.066 4.066 4.233 -0.167 RESID 42 (A): CA 54.622 54.622 55.074 -0.452 RESID 42 (A): CB 18.006 18.006 18.309 -0.303 RESID 42 (A): H 7.614 7.614 8.110 -0.496 RESID 43 (W): N 120.382 120.382 116.531 3.851 RESID 43 (W): HA 4.227 4.227 4.510 -0.283 RESID 43 (W): CA 61.613 61.613 57.768 3.845 RESID 43 (W): CB 28.230 28.230 29.256 -1.026 RESID 43 (W): H 8.121 8.121 7.497 0.624 RESID 44 (V): N 120.028 120.028 122.924 -2.896 RESID 44 (V): HA 2.863 2.863 2.772 0.091 RESID 44 (V): CA 65.694 65.694 65.510 0.184 RESID 44 (V): CB 30.825 30.825 31.078 -0.253 RESID 44 (V): H 9.040 9.040 7.447 1.593 RESID 45 (D): N 118.438 118.438 120.236 -1.798 RESID 45 (D): HA 4.319 4.319 4.364 -0.045 RESID 45 (D): CA 56.000 56.000 56.537 -0.537 RESID 45 (D): CB 38.500 38.500 40.856 -2.356 RESID 45 (D): H 7.485 7.485 8.260 -0.775 RESID 46 (T): N 110.299 110.299 112.745 -2.446 RESID 46 (T): HA 4.180 4.180 4.325 -0.145 RESID 46 (T): CA 63.252 63.252 62.586 0.666 RESID 46 (T): CB 70.112 70.112 69.716 0.396 RESID 46 (T): H 7.580 7.580 7.586 -0.006 RESID 47 (L): N 120.158 120.158 122.506 -2.348 RESID 47 (L): HA 3.838 3.838 4.173 -0.335 RESID 47 (L): CA 55.604 55.604 56.354 -0.750 RESID 47 (L): CB 43.115 43.115 42.458 0.657 RESID 47 (L): H 7.022 7.022 7.576 -0.554 RESID 48 (G): N 104.927 104.927 106.489 -1.562 RESID 48 (G): CA 44.500 44.500 45.141 -0.640 RESID 48 (G): H 7.667 7.667 7.888 -0.221 RESID 49 (G): N 108.141 108.141 108.866 -0.725 RESID 49 (G): CA 46.819 46.819 44.726 2.093 RESID 49 (G): H 8.533 8.533 7.971 0.562 RESID 50 (D): N 122.133 122.133 118.942 3.191 RESID 50 (D): HA 4.821 4.821 4.176 0.645 RESID 50 (D): CA 52.962 52.962 55.636 -2.674 RESID 50 (D): CB 39.400 39.400 39.899 -0.499 RESID 50 (D): H 8.335 8.335 8.365 -0.030 RESID 51 (Y): N 116.727 116.727 118.255 -1.528 RESID 51 (Y): HA 4.026 4.026 4.059 -0.033 RESID 51 (Y): CA 62.982 62.982 60.351 2.631 RESID 51 (Y): CB 38.425 38.425 37.203 1.222 RESID 51 (Y): H 7.307 7.307 7.903 -0.596 RESID 52 (K): N 119.945 119.945 119.857 0.088 RESID 52 (K): HA 3.881 3.881 3.943 -0.062 RESID 52 (K): CA 60.138 60.138 59.124 1.014 RESID 52 (K): CB 32.016 32.016 31.152 0.864 RESID 52 (K): H 8.370 8.370 8.139 0.231 RESID 53 (A): N 121.977 121.977 122.118 -0.141 RESID 53 (A): HA 4.098 4.098 4.307 -0.209 RESID 53 (A): CA 55.203 55.203 54.841 0.362 RESID 53 (A): CB 17.795 17.795 18.326 -0.531 RESID 53 (A): H 7.913 7.913 7.813 0.100 RESID 54 (K): N 117.600 117.600 119.790 -2.190 RESID 54 (K): HA 4.075 4.075 3.888 0.187 RESID 54 (K): CA 59.428 59.428 59.277 0.151 RESID 54 (K): CB 33.451 33.451 32.289 1.161 RESID 54 (K): H 7.963 7.963 7.459 0.504 RESID 55 (F): N 123.083 123.083 121.025 2.058 RESID 55 (F): HA 3.917 3.917 4.596 -0.679 RESID 55 (F): CA 60.008 60.008 61.354 -1.346 RESID 55 (F): CB 39.665 39.665 39.322 0.343 RESID 55 (F): H 8.967 8.967 8.407 0.560 RESID 56 (E): N 118.603 118.603 118.001 0.602 RESID 56 (E): HA 3.705 3.705 4.039 -0.334 RESID 56 (E): CA 58.898 58.898 59.559 -0.661 RESID 56 (E): CB 27.915 27.915 29.270 -1.355 RESID 56 (E): H 8.514 8.514 8.475 0.039 RESID 57 (T): N 117.055 117.055 116.122 0.933 RESID 57 (T): HA 3.803 3.803 4.039 -0.236 RESID 57 (T): CA 66.912 66.912 66.173 0.739 RESID 57 (T): CB 68.800 68.800 68.679 0.121 RESID 57 (T): H 7.997 7.997 7.878 0.119 RESID 58 (F): N 123.608 123.608 121.071 2.537 RESID 58 (F): HA 4.310 4.310 4.238 0.072 RESID 58 (F): CA 60.800 60.800 60.566 0.234 RESID 58 (F): CB 38.994 38.994 38.271 0.723 RESID 58 (F): H 7.898 7.898 8.519 -0.621 RESID 59 (K): N 119.410 119.410 120.293 -0.883 RESID 59 (K): HA 3.411 3.411 3.799 -0.388 RESID 59 (K): CA 59.959 59.959 59.870 0.089 RESID 59 (K): CB 31.609 31.609 32.198 -0.589 RESID 59 (K): H 8.337 8.337 8.227 0.110 RESID 60 (K): N 119.497 119.497 118.767 0.730 RESID 60 (K): HA 3.837 3.837 3.936 -0.099 RESID 60 (K): CA 59.698 59.698 59.817 -0.119 RESID 60 (K): CB 32.297 32.297 32.362 -0.065 RESID 60 (K): H 7.612 7.612 7.711 -0.099 RESID 61 (E): N 120.540 120.540 119.928 0.612 RESID 61 (E): HA 3.998 3.998 3.994 0.004 RESID 61 (E): CA 58.700 58.700 59.533 -0.833 RESID 61 (E): CB 28.053 28.053 29.610 -1.557 RESID 61 (E): H 8.071 8.071 8.063 0.008 RESID 62 (M): N 121.290 121.290 119.664 1.626 RESID 62 (M): HA 4.097 4.097 4.164 -0.067 RESID 62 (M): CA 57.200 57.200 57.828 -0.627 RESID 62 (M): CB 31.803 31.803 32.118 -0.315 RESID 62 (M): H 8.133 8.133 8.568 -0.435 RESID 63 (K): N 120.378 120.378 119.466 0.912 RESID 63 (K): HA 3.945 3.945 3.933 0.012 RESID 63 (K): CA 59.000 59.000 59.921 -0.921 RESID 63 (K): CB 32.010 32.010 32.436 -0.426 RESID 63 (K): H 7.842 7.842 8.124 -0.282 RESID 64 (A): N 122.025 122.025 121.778 0.247 RESID 64 (A): HA 4.140 4.140 4.006 0.134 RESID 64 (A): CA 54.860 54.860 55.376 -0.516 RESID 64 (A): CB 17.803 17.803 18.389 -0.586 RESID 64 (A): H 7.664 7.664 8.113 -0.449 RESID 65 (K): N 119.948 119.948 119.200 0.748 RESID 65 (K): HA 3.999 3.999 3.928 0.071 RESID 65 (K): CA 58.722 58.722 60.053 -1.331 RESID 65 (K): CB 31.998 31.998 32.462 -0.464 RESID 65 (K): H 7.982 7.982 8.092 -0.110 RESID 66 (E): N 118.632 118.632 119.373 -0.741 RESID 66 (E): HA 4.034 4.034 3.986 0.048 RESID 66 (E): CA 58.922 58.922 59.688 -0.766 RESID 66 (E): CB 27.846 27.846 29.587 -1.741 RESID 66 (E): H 8.261 8.261 8.460 -0.199 RESID 67 (A): HA 4.181 4.181 3.992 0.189 RESID 67 (A): CA 54.887 54.887 55.399 -0.512 RESID 67 (A): CB 17.858 17.858 18.338 -0.480 RESID 68 (E): N 119.398 119.398 119.504 -0.106 RESID 68 (E): HA 3.911 3.911 4.029 -0.118 RESID 68 (E): CA 58.632 58.632 59.557 -0.925 RESID 68 (E): CB 28.262 28.262 29.784 -1.522 RESID 68 (E): H 7.829 7.829 8.025 -0.196 RESID 69 (L): N 119.871 119.871 121.000 -1.129 RESID 69 (L): HA 4.038 4.038 3.969 0.069 RESID 69 (L): CA 58.087 58.087 58.373 -0.286 RESID 69 (L): CB 41.580 41.580 41.890 -0.310 RESID 69 (L): H 8.428 8.428 8.267 0.161 RESID 70 (A): N 122.464 122.464 121.154 1.310 RESID 70 (A): HA 4.160 4.160 3.958 0.202 RESID 70 (A): CA 54.831 54.831 55.179 -0.348 RESID 70 (A): CB 18.000 18.000 18.157 -0.157 RESID 70 (A): H 8.091 8.091 8.518 -0.427 RESID 71 (K): N 119.708 119.708 120.056 -0.348 RESID 71 (K): HA 4.087 4.087 4.021 0.066 RESID 71 (K): CA 58.836 58.836 59.402 -0.566 RESID 71 (K): CB 31.610 31.610 32.302 -0.692 RESID 71 (K): H 7.674 7.674 8.243 -0.569 RESID 72 (A): N 122.287 122.287 121.235 1.052 RESID 72 (A): HA 4.131 4.131 4.049 0.082 RESID 72 (A): CA 54.745 54.745 55.255 -0.510 RESID 72 (A): CB 17.735 17.735 17.970 -0.235 RESID 72 (A): H 7.902 7.902 7.967 -0.065 RESID 73 (H): N 118.207 118.207 118.604 -0.397 RESID 73 (H): HA 4.393 4.393 4.185 0.208 RESID 73 (H): CA 58.011 58.011 60.550 -2.539 RESID 73 (H): CB 28.480 28.480 30.033 -1.553 RESID 73 (H): H 8.458 8.458 8.651 -0.193 RESID 74 (E): N 119.264 119.264 119.552 -0.288 RESID 74 (E): HA 3.906 3.906 3.964 -0.058 RESID 74 (E): CA 58.828 58.828 59.873 -1.045 RESID 74 (E): CB 27.939 27.939 29.457 -1.518 RESID 74 (E): H 8.226 8.226 8.721 -0.495 RESID 75 (E): N 122.303 122.303 119.871 2.432 RESID 75 (E): HA 4.083 4.083 4.038 0.045 RESID 75 (E): CA 58.251 58.251 59.067 -0.816 RESID 75 (E): CB 28.219 28.219 29.653 -1.434 RESID 75 (E): H 7.919 7.919 7.976 -0.057 RESID 76 (A): N 121.624 121.624 121.170 0.454 RESID 76 (A): HA 3.997 3.997 4.149 -0.152 RESID 76 (A): CA 54.697 54.697 54.730 -0.033 RESID 76 (A): CB 17.587 17.587 18.544 -0.957 RESID 76 (A): H 7.671 7.671 7.769 -0.098 RESID 77 (V): N 119.173 119.173 118.777 0.396 RESID 77 (V): HA 3.804 3.804 3.730 0.074 RESID 77 (V): CA 64.432 64.432 64.775 -0.343 RESID 77 (V): CB 32.372 32.372 30.839 1.533 RESID 77 (V): H 8.045 8.045 8.390 -0.345 RESID 78 (A): N 126.902 126.902 123.851 3.051 RESID 78 (A): HA 4.044 4.044 4.109 -0.065 RESID 78 (A): CA 54.153 54.153 54.888 -0.735 RESID 78 (A): CB 18.323 18.323 18.552 -0.229 RESID 78 (A): H 8.138 8.138 8.076 0.062 RESID 79 (K): N 114.908 114.908 116.752 -1.844 RESID 79 (K): HA 4.313 4.313 4.278 0.035 RESID 79 (K): CA 55.600 55.600 56.541 -0.941 RESID 79 (K): CB 32.718 32.718 32.625 0.093 RESID 79 (K): H 7.198 7.198 7.970 -0.772 RESID 80 (M): N 120.096 120.096 120.566 -0.470 RESID 80 (M): HA 4.418 4.418 4.645 -0.227 RESID 80 (M): CA 56.500 56.500 54.696 1.804 RESID 80 (M): CB 33.887 33.887 33.889 -0.002 RESID 80 (M): H 7.541 7.541 7.946 -0.405 RESID 81 (T): N 113.534 113.534 113.544 -0.010 RESID 81 (T): HA 4.346 4.346 4.438 -0.092 RESID 81 (T): CA 61.327 61.327 61.010 0.317 RESID 81 (T): CB 68.579 68.579 67.825 0.754 RESID 81 (T): H 9.290 9.290 8.186 1.104 RESID 82 (P): HA 4.052 4.052 4.307 -0.255 RESID 82 (P): CA 65.940 65.940 65.407 0.533 RESID 82 (P): CB 31.828 31.828 31.943 -0.115 RESID 83 (E): N 116.084 116.084 119.039 -2.955 RESID 83 (E): HA 3.967 3.967 4.057 -0.090 RESID 83 (E): CA 59.600 59.600 59.233 0.367 RESID 83 (E): CB 28.316 28.316 28.225 0.091 RESID 83 (E): H 8.662 8.662 8.849 -0.187 RESID 84 (A): N 124.175 124.175 122.498 1.677 RESID 84 (A): HA 4.057 4.057 4.113 -0.056 RESID 84 (A): CA 55.000 55.000 54.988 0.012 RESID 84 (A): CB 18.595 18.595 18.103 0.492 RESID 84 (A): H 7.695 7.695 8.373 -0.678 RESID 85 (K): N 118.796 118.796 118.726 0.070 RESID 85 (K): HA 3.760 3.760 3.968 -0.208 RESID 85 (K): CA 60.277 60.277 59.644 0.633 RESID 85 (K): CB 32.764 32.764 32.044 0.720 RESID 85 (K): H 8.529 8.529 7.843 0.686 RESID 86 (K): N 119.995 119.995 119.072 0.923 RESID 86 (K): HA 4.003 4.003 3.957 0.046 RESID 86 (K): CA 59.200 59.200 59.483 -0.283 RESID 86 (K): CB 32.356 32.356 32.311 0.045 RESID 86 (K): H 7.835 7.835 7.529 0.306 RESID 87 (A): N 121.918 121.918 122.650 -0.732 RESID 87 (A): HA 4.089 4.089 4.016 0.073 RESID 87 (A): CA 54.663 54.663 55.180 -0.517 RESID 87 (A): CB 18.759 18.759 18.210 0.549 RESID 87 (A): H 7.564 7.564 7.950 -0.386 RESID 88 (D): N 116.921 116.921 118.870 -1.949 RESID 88 (D): HA 4.187 4.187 4.407 -0.220 RESID 88 (D): CA 57.581 57.581 57.197 0.384 RESID 88 (D): CB 41.453 41.453 41.125 0.328 RESID 88 (D): H 8.819 8.819 8.380 0.439 RESID 89 (A): N 122.006 122.006 123.181 -1.175 RESID 89 (A): HA 4.066 4.066 4.282 -0.216 RESID 89 (A): CA 55.187 55.187 55.035 0.152 RESID 89 (A): CB 17.760 17.760 18.300 -0.540 RESID 89 (A): H 7.993 7.993 8.405 -0.412 RESID 90 (E): N 118.271 118.271 120.094 -1.823 RESID 90 (E): HA 4.009 4.009 3.997 0.012 RESID 90 (E): CA 58.693 58.693 59.473 -0.780 RESID 90 (E): CB 28.499 28.499 29.483 -0.984 RESID 90 (E): H 7.748 7.748 8.068 -0.320 RESID 91 (L): N 120.597 120.597 120.583 0.014 RESID 91 (L): HA 3.963 3.963 4.007 -0.044 RESID 91 (L): CA 58.115 58.115 58.166 -0.051 RESID 91 (L): CB 41.618 41.618 41.899 -0.281 RESID 91 (L): H 8.433 8.433 8.192 0.241 RESID 92 (S): N 115.986 115.986 114.100 1.886 RESID 92 (S): HA 4.029 4.029 4.224 -0.195 RESID 92 (S): CA 61.657 61.657 61.764 -0.107 RESID 92 (S): CB 62.726 62.726 63.084 -0.358 RESID 92 (S): H 8.553 8.553 8.262 0.291 RESID 93 (K): N 120.638 120.638 120.943 -0.305 RESID 93 (K): HA 3.854 3.854 4.130 -0.276 RESID 93 (K): CA 59.000 59.000 58.987 0.013 RESID 93 (K): CB 32.243 32.243 32.097 0.146 RESID 93 (K): H 7.466 7.466 8.126 -0.660 RESID 94 (I): N 118.236 118.236 120.728 -2.492 RESID 94 (I): HA 3.733 3.733 4.147 -0.414 RESID 94 (I): CA 63.836 63.836 63.501 0.335 RESID 94 (I): CB 38.142 38.142 38.028 0.114 RESID 94 (I): H 7.157 7.157 8.184 -1.027 RESID 95 (A): N 119.817 119.817 121.489 -1.672 RESID 95 (A): HA 3.812 3.812 4.117 -0.305 RESID 95 (A): CA 55.322 55.322 54.615 0.707 RESID 95 (A): CB 18.397 18.397 18.948 -0.551 RESID 95 (A): H 7.829 7.829 7.894 -0.065 RESID 96 (E): N 113.237 113.237 113.324 -0.087 RESID 96 (E): HA 4.269 4.269 4.366 -0.097 RESID 96 (E): CA 54.700 54.700 55.860 -1.160 RESID 96 (E): CB 28.568 28.568 30.418 -1.850 RESID 96 (E): H 7.550 7.550 7.638 -0.088 RESID 97 (D): N 120.540 120.540 120.038 0.502 RESID 97 (D): HA 4.432 4.432 4.801 -0.369 RESID 97 (D): CA 54.130 54.130 54.379 -0.249 RESID 97 (D): CB 39.731 39.731 42.182 -2.451 RESID 97 (D): H 7.272 7.272 7.497 -0.225 RESID 98 (D): N 125.783 125.783 122.092 3.691 RESID 98 (D): HA 4.657 4.657 4.472 0.185 RESID 98 (D): CA 54.640 54.640 56.696 -2.056 RESID 98 (D): CB 39.220 39.220 40.927 -1.707 RESID 98 (D): H 8.542 8.542 8.697 -0.155 RESID 99 (S): N 115.044 115.044 113.785 1.259 RESID 99 (S): HA 4.401 4.401 4.402 -0.001 RESID 99 (S): CA 59.404 59.404 59.438 -0.034 RESID 99 (S): CB 64.033 64.033 63.641 0.392 RESID 99 (S): H 8.799 8.799 8.395 0.404 RESID 100 (L): N 121.409 121.409 123.638 -2.229 RESID 100 (L): HA 4.652 4.652 4.478 0.174 RESID 100 (L): CA 52.837 52.837 53.889 -1.052 RESID 100 (L): CB 45.132 45.132 39.519 5.613 RESID 100 (L): H 7.105 7.105 7.369 -0.264 RESID 101 (N): N 121.800 121.800 121.309 0.491 RESID 101 (N): HA 4.701 4.701 4.820 -0.119 RESID 101 (N): CA 51.205 51.205 53.019 -1.814 RESID 101 (N): CB 38.435 38.435 39.985 -1.550 RESID 101 (N): H 8.632 8.632 8.029 0.603 RESID 102 (G): N 105.125 105.125 108.579 -3.454 RESID 102 (G): CA 48.004 48.004 44.976 3.028 RESID 102 (G): H 8.687 8.687 8.591 0.096 RESID 103 (I): N 123.494 123.494 125.068 -1.574 RESID 103 (I): HA 3.824 3.824 3.881 -0.057 RESID 103 (I): CA 64.189 64.189 62.435 1.754 RESID 103 (I): CB 38.158 38.158 37.394 0.764 RESID 103 (I): H 7.677 7.677 8.337 -0.660 RESID 104 (Q): N 120.535 120.535 118.717 1.818 RESID 104 (Q): HA 4.018 4.018 3.891 0.127 RESID 104 (Q): CA 58.376 58.376 59.270 -0.894 RESID 104 (Q): CB 28.031 28.031 28.370 -0.339 RESID 104 (Q): H 8.428 8.428 8.633 -0.205 RESID 105 (K): N 118.211 118.211 119.162 -0.951 RESID 105 (K): HA 3.615 3.615 3.986 -0.371 RESID 105 (K): CA 60.525 60.525 59.475 1.050 RESID 105 (K): CB 33.527 33.527 32.100 1.427 RESID 105 (K): H 8.563 8.563 7.714 0.849 RESID 106 (A): HA 3.940 3.940 4.051 -0.111 RESID 106 (A): CA 51.537 51.537 54.947 -3.410 RESID 106 (A): CB 19.300 19.300 17.850 1.450 RESID 107 (Q): N 117.717 117.717 119.031 -1.314 RESID 107 (Q): HA 4.556 4.556 3.903 0.653 RESID 107 (Q): CA 55.000 55.000 59.213 -4.213 RESID 107 (Q): CB 28.769 28.769 28.272 0.497 RESID 107 (Q): H 8.666 8.666 8.604 0.062 RESID 108 (K): N 120.998 120.998 119.911 1.087 RESID 108 (K): HA 3.994 3.994 3.967 0.027 RESID 108 (K): CA 59.519 59.519 60.144 -0.625 RESID 108 (K): CB 32.635 32.635 32.322 0.313 RESID 108 (K): H 8.065 8.065 7.883 0.182 RESID 109 (I): N 120.913 120.913 119.783 1.130 RESID 109 (I): HA 3.493 3.493 3.693 -0.200 RESID 109 (I): CA 65.669 65.669 64.687 0.982 RESID 109 (I): CB 38.153 38.153 36.731 1.421 RESID 109 (I): H 8.560 8.560 8.349 0.211 RESID 110 (Q): N 118.820 118.820 118.732 0.088 RESID 110 (Q): HA 3.993 3.993 4.072 -0.079 RESID 110 (Q): CA 58.900 58.900 59.315 -0.415 RESID 110 (Q): CB 28.128 28.128 28.519 -0.391 RESID 110 (Q): H 8.130 8.130 8.240 -0.110 RESID 111 (A): N 120.358 120.358 121.721 -1.363 RESID 111 (A): HA 4.031 4.031 4.133 -0.102 RESID 111 (A): CA 54.800 54.800 54.856 -0.056 RESID 111 (A): CB 17.970 17.970 18.782 -0.812 RESID 111 (A): H 7.655 7.655 8.201 -0.546 RESID 112 (I): N 117.936 117.936 114.550 3.386 RESID 112 (I): HA 3.730 3.730 3.941 -0.211 RESID 112 (I): CA 63.853 63.853 63.359 0.494 RESID 112 (I): CB 38.161 38.161 37.938 0.223 RESID 112 (I): H 7.486 7.486 8.043 -0.557 RESID 113 (Y): N 121.429 121.429 123.389 -1.960 RESID 113 (Y): HA 3.887 3.887 4.086 -0.199 RESID 113 (Y): CA 62.354 62.354 61.830 0.524 RESID 113 (Y): CB 38.513 38.513 38.689 -0.176 RESID 113 (Y): H 8.601 8.601 8.388 0.213 RESID 114 (K): N 115.456 115.456 116.711 -1.255 RESID 114 (K): HA 4.048 4.048 4.035 0.013 RESID 114 (K): CA 58.800 58.800 58.114 0.686 RESID 114 (K): CB 32.601 32.601 31.942 0.659 RESID 114 (K): H 7.882 7.882 7.996 -0.114 RESID 115 (T): N 106.935 106.935 113.968 -7.033 RESID 115 (T): HA 4.338 4.338 4.455 -0.117 RESID 115 (T): CA 61.624 61.624 60.724 0.900 RESID 115 (T): CB 70.127 70.127 68.934 1.193 RESID 115 (T): H 7.450 7.450 7.417 0.033 RESID 116 (L): N 123.049 123.049 124.929 -1.880 RESID 116 (L): HA 4.498 4.498 4.235 0.263 RESID 116 (L): CA 52.733 52.733 54.645 -1.912 RESID 116 (L): CB 41.762 41.762 41.493 0.269 RESID 116 (L): H 7.238 7.238 7.321 -0.083 RESID 117 (P): HA 4.482 4.482 4.443 0.039 RESID 117 (P): CA 62.190 62.190 62.453 -0.263 RESID 117 (P): CB 32.454 32.454 32.621 -0.168 RESID 118 (Q): N 124.699 124.699 120.757 3.942 RESID 118 (Q): HA 3.599 3.599 3.906 -0.307 RESID 118 (Q): CB 28.200 28.200 28.137 0.063 RESID 118 (Q): H 8.997 8.997 8.789 0.208 RESID 119 (S): N 112.132 112.132 115.091 -2.959 RESID 119 (S): HA 3.870 3.870 4.247 -0.377 RESID 119 (S): CA 61.300 61.300 61.495 -0.195 RESID 119 (S): CB 61.791 61.791 62.639 -0.848 RESID 119 (S): H 8.756 8.756 8.412 0.344 RESID 120 (V): N 123.339 123.339 122.496 0.843 RESID 120 (V): HA 3.823 3.823 3.971 -0.148 RESID 120 (V): CA 65.403 65.403 64.849 0.554 RESID 120 (V): CB 31.735 31.735 31.368 0.367 RESID 120 (V): H 6.866 6.866 7.525 -0.659 RESID 121 (K): N 120.053 120.053 120.330 -0.277 RESID 121 (K): HA 3.655 3.655 3.866 -0.211 RESID 121 (K): CA 61.064 61.064 60.593 0.471 RESID 121 (K): CB 31.951 31.951 31.955 -0.004 RESID 121 (K): H 7.805 7.805 8.066 -0.261 RESID 122 (D): N 117.269 117.269 119.195 -1.926 RESID 122 (D): HA 4.295 4.295 4.412 -0.117 RESID 122 (D): CA 56.694 56.694 56.989 -0.295 RESID 122 (D): CB 39.047 39.047 40.904 -1.857 RESID 122 (D): H 8.520 8.520 8.180 0.340 RESID 123 (E): N 119.790 119.790 118.930 0.860 RESID 123 (E): HA 3.988 3.988 4.101 -0.113 RESID 123 (E): CA 59.663 59.663 58.825 0.838 RESID 123 (E): CB 30.790 30.790 29.675 1.115 RESID 123 (E): H 7.499 7.499 8.105 -0.606 RESID 124 (L): N 118.211 118.211 117.046 1.165 RESID 124 (L): HA 3.993 3.993 4.529 -0.536 RESID 124 (L): CA 57.210 57.210 56.748 0.462 RESID 124 (L): CB 41.597 41.597 42.434 -0.837 RESID 124 (L): H 8.020 8.020 7.970 0.050 RESID 125 (E): N 117.899 117.899 120.562 -2.663 RESID 125 (E): HA 4.018 4.018 4.008 0.010 RESID 125 (E): CA 57.727 57.727 58.910 -1.183 RESID 125 (E): CB 28.412 28.412 29.004 -0.592 RESID 125 (E): H 8.060 8.060 8.418 -0.358 RESID 126 (K): N 118.123 118.123 118.222 -0.099 RESID 126 (K): HA 4.101 4.101 4.148 -0.047 RESID 126 (K): CA 57.453 57.453 57.332 0.121 RESID 126 (K): CB 32.551 32.551 32.736 -0.185 RESID 126 (K): H 7.657 7.657 7.891 -0.234 RESID 127 (G): N 106.728 106.728 108.176 -1.448 RESID 127 (G): CA 45.447 45.447 45.862 -0.415 RESID 127 (G): H 7.880 7.880 8.037 -0.157 RESID 128 (I): N 117.946 117.946 119.861 -1.915 RESID 128 (I): HA 4.106 4.106 4.357 -0.251 RESID 128 (I): CA 61.075 61.075 59.553 1.522 RESID 128 (I): CB 38.968 38.968 37.499 1.469 RESID 128 (I): H 7.816 7.816 8.159 -0.343 RESID 129 (G): N 111.473 111.473 112.161 -0.688 RESID 129 (G): CA 44.442 44.442 44.818 -0.376 RESID 129 (G): H 7.950 7.950 8.488 -0.538 RESID 130 (P): HA 4.283 4.283 4.389 -0.106 RESID 130 (P): CA 62.850 62.850 63.045 -0.195 RESID 130 (P): CB 31.610 31.610 32.346 -0.736 RESID 131 (A): N 123.923 123.923 127.492 -3.569 RESID 131 (A): HA 4.163 4.163 4.403 -0.240 RESID 131 (A): CA 52.313 52.313 52.068 0.245 RESID 131 (A): CB 19.000 19.000 19.547 -0.547 RESID 131 (A): H 8.198 8.198 8.446 -0.248 RESID 132 (V): N 119.517 119.517 122.193 -2.676 RESID 132 (V): HA 4.269 4.269 4.376 -0.107 RESID 132 (V): CA 59.423 59.423 61.498 -2.075 RESID 132 (V): CB 32.560 32.560 33.389 -0.829 RESID 132 (V): H 7.825 7.825 8.388 -0.563 RESID 133 (P): HA 4.275 4.275 4.407 -0.132 RESID 133 (P): CA 63.262 63.262 63.404 -0.142 RESID 133 (P): CB 31.829 31.829 32.355 -0.526 N HA C CA CB H RESID 3 (T): 1.832 -0.442 ----- 0.451 -0.180 0.150 RESID 4 (P): ----- -0.189 ----- -0.627 -1.078 ----- RESID 8 (P): ----- 1.203 ----- 3.145 0.869 ----- RESID 9 (F): -12.951 0.244 ----- -2.959 -1.180 -2.280 RESID 10 (L): 5.488 -0.394 ----- -0.589 1.892 -0.471 RESID 11 (A): 1.107 -0.158 ----- 0.941 -0.793 -0.612 RESID 12 (G): 3.732 ----- ----- 0.249 ----- 0.407 RESID 13 (A): 0.029 -0.567 ----- 0.541 -2.535 -0.032 RESID 14 (P): ----- -0.189 ----- 0.250 -0.158 ----- RESID 15 (Q): 2.090 -0.070 ----- -1.074 0.241 0.007 RESID 16 (D): -3.161 -0.168 ----- -1.195 -1.942 0.215 RESID 17 (V): 3.786 -0.066 ----- 0.126 -0.457 -0.344 RESID 18 (V): -1.571 -0.497 ----- -0.142 0.446 -1.113 RESID 19 (K): -2.970 -0.089 ----- 0.607 0.680 0.191 RESID 20 (A): -0.833 0.001 ----- 0.110 0.379 -0.043 RESID 21 (F): 1.709 -1.268 ----- -0.217 -1.030 -0.822 RESID 22 (F): -3.164 0.471 ----- 0.467 -0.232 -0.859 RESID 23 (E): 1.131 -0.056 ----- -0.428 -1.597 0.146 RESID 24 (L): 2.870 -0.289 ----- 0.416 -1.036 -0.353 RESID 25 (L): -2.279 -0.407 ----- -0.044 -0.082 -1.028 RESID 26 (K): 0.853 -0.098 ----- -0.002 0.418 -0.643 RESID 27 (K): 2.980 -0.240 ----- 0.354 -1.104 0.648 RESID 28 (D): -1.519 -0.196 ----- -1.620 -3.499 0.180 RESID 29 (E): -0.881 -0.053 ----- 0.655 -1.106 -0.569 RESID 30 (T): -6.807 0.121 ----- -1.700 -0.200 -0.098 RESID 31 (K): 0.276 -0.006 ----- 0.638 0.869 0.080 RESID 32 (T): -3.018 -0.187 ----- 0.286 0.198 -0.097 RESID 33 (D): -1.850 0.088 ----- -0.550 -2.321 0.254 RESID 34 (P): ----- -0.057 ----- 0.267 0.050 ----- RESID 35 (E): -2.072 -0.124 ----- -0.923 0.082 -1.528 RESID 36 (I): 2.702 0.115 ----- 0.692 0.478 0.248 RESID 37 (E): -1.795 0.995 ----- 0.280 -0.032 0.320 RESID 38 (K): -0.638 0.286 ----- -0.333 0.099 -0.246 RESID 39 (D): 1.285 0.009 ----- -0.903 -1.684 0.321 RESID 40 (L): 2.928 -0.122 ----- -0.242 1.143 0.861 RESID 41 (D): 0.132 -0.105 ----- -0.492 -0.909 0.213 RESID 42 (A): -3.097 -0.167 ----- -0.452 -0.303 -0.496 RESID 43 (W): 3.851 -0.283 ----- 3.845 -1.026 0.624 RESID 44 (V): -2.896 0.091 ----- 0.184 -0.253 1.593 RESID 45 (D): -1.798 -0.045 ----- -0.537 -2.356 -0.775 RESID 46 (T): -2.446 -0.145 ----- 0.666 0.396 -0.006 RESID 47 (L): -2.348 -0.335 ----- -0.750 0.657 -0.554 RESID 48 (G): -1.562 ----- ----- -0.640 ----- -0.221 RESID 49 (G): -0.725 ----- ----- 2.093 ----- 0.562 RESID 50 (D): 3.191 0.645 ----- -2.674 -0.499 -0.030 RESID 51 (Y): -1.528 -0.033 ----- 2.631 1.222 -0.596 RESID 52 (K): 0.088 -0.062 ----- 1.014 0.864 0.231 RESID 53 (A): -0.141 -0.209 ----- 0.362 -0.531 0.100 RESID 54 (K): -2.190 0.187 ----- 0.151 1.161 0.504 RESID 55 (F): 2.058 -0.679 ----- -1.346 0.343 0.560 RESID 56 (E): 0.602 -0.334 ----- -0.661 -1.355 0.039 RESID 57 (T): 0.933 -0.236 ----- 0.739 0.121 0.119 RESID 58 (F): 2.537 0.072 ----- 0.234 0.723 -0.621 RESID 59 (K): -0.883 -0.388 ----- 0.089 -0.589 0.110 RESID 60 (K): 0.730 -0.099 ----- -0.119 -0.065 -0.099 RESID 61 (E): 0.612 0.004 ----- -0.833 -1.557 0.008 RESID 62 (M): 1.626 -0.067 ----- -0.627 -0.315 -0.435 RESID 63 (K): 0.912 0.012 ----- -0.921 -0.426 -0.282 RESID 64 (A): 0.247 0.134 ----- -0.516 -0.586 -0.449 RESID 65 (K): 0.748 0.071 ----- -1.331 -0.464 -0.110 RESID 66 (E): -0.741 0.048 ----- -0.766 -1.741 -0.199 RESID 67 (A): ----- 0.189 ----- -0.512 -0.480 ----- RESID 68 (E): -0.106 -0.118 ----- -0.925 -1.522 -0.196 RESID 69 (L): -1.129 0.069 ----- -0.286 -0.310 0.161 RESID 70 (A): 1.310 0.202 ----- -0.348 -0.157 -0.427 RESID 71 (K): -0.348 0.066 ----- -0.566 -0.692 -0.569 RESID 72 (A): 1.052 0.082 ----- -0.510 -0.235 -0.065 RESID 73 (H): -0.397 0.208 ----- -2.539 -1.553 -0.193 RESID 74 (E): -0.288 -0.058 ----- -1.045 -1.518 -0.495 RESID 75 (E): 2.432 0.045 ----- -0.816 -1.434 -0.057 RESID 76 (A): 0.454 -0.152 ----- -0.033 -0.957 -0.098 RESID 77 (V): 0.396 0.074 ----- -0.343 1.533 -0.345 RESID 78 (A): 3.051 -0.065 ----- -0.735 -0.229 0.062 RESID 79 (K): -1.844 0.035 ----- -0.941 0.093 -0.772 RESID 80 (M): -0.470 -0.227 ----- 1.804 -0.002 -0.405 RESID 81 (T): -0.010 -0.092 ----- 0.317 0.754 1.104 RESID 82 (P): ----- -0.255 ----- 0.533 -0.115 ----- RESID 83 (E): -2.955 -0.090 ----- 0.367 0.091 -0.187 RESID 84 (A): 1.677 -0.056 ----- 0.012 0.492 -0.678 RESID 85 (K): 0.070 -0.208 ----- 0.633 0.720 0.686 RESID 86 (K): 0.923 0.046 ----- -0.283 0.045 0.306 RESID 87 (A): -0.732 0.073 ----- -0.517 0.549 -0.386 RESID 88 (D): -1.949 -0.220 ----- 0.384 0.328 0.439 RESID 89 (A): -1.175 -0.216 ----- 0.152 -0.540 -0.412 RESID 90 (E): -1.823 0.012 ----- -0.780 -0.984 -0.320 RESID 91 (L): 0.014 -0.044 ----- -0.051 -0.281 0.241 RESID 92 (S): 1.886 -0.195 ----- -0.107 -0.358 0.291 RESID 93 (K): -0.305 -0.276 ----- 0.013 0.146 -0.660 RESID 94 (I): -2.492 -0.414 ----- 0.335 0.114 -1.027 RESID 95 (A): -1.672 -0.305 ----- 0.707 -0.551 -0.065 RESID 96 (E): -0.087 -0.097 ----- -1.160 -1.850 -0.088 RESID 97 (D): 0.502 -0.369 ----- -0.249 -2.451 -0.225 RESID 98 (D): 3.691 0.185 ----- -2.056 -1.707 -0.155 RESID 99 (S): 1.259 -0.001 ----- -0.034 0.392 0.404 RESID 100 (L): -2.229 0.174 ----- -1.052 5.613 -0.264 RESID 101 (N): 0.491 -0.119 ----- -1.814 -1.550 0.603 RESID 102 (G): -3.454 ----- ----- 3.028 ----- 0.096 RESID 103 (I): -1.574 -0.057 ----- 1.754 0.764 -0.660 RESID 104 (Q): 1.818 0.127 ----- -0.894 -0.339 -0.205 RESID 105 (K): -0.951 -0.371 ----- 1.050 1.427 0.849 RESID 106 (A): ----- -0.111 ----- -3.410 1.450 ----- RESID 107 (Q): -1.314 0.653 ----- -4.213 0.497 0.062 RESID 108 (K): 1.087 0.027 ----- -0.625 0.313 0.182 RESID 109 (I): 1.130 -0.200 ----- 0.982 1.421 0.211 RESID 110 (Q): 0.088 -0.079 ----- -0.415 -0.391 -0.110 RESID 111 (A): -1.363 -0.102 ----- -0.056 -0.812 -0.546 RESID 112 (I): 3.386 -0.211 ----- 0.494 0.223 -0.557 RESID 113 (Y): -1.960 -0.199 ----- 0.524 -0.176 0.213 RESID 114 (K): -1.255 0.013 ----- 0.686 0.659 -0.114 RESID 115 (T): -7.033 -0.117 ----- 0.900 1.193 0.033 RESID 116 (L): -1.880 0.263 ----- -1.912 0.269 -0.083 RESID 117 (P): ----- 0.039 ----- -0.263 -0.168 ----- RESID 118 (Q): 3.942 -0.307 ----- ----- 0.063 0.208 RESID 119 (S): -2.959 -0.377 ----- -0.195 -0.848 0.344 RESID 120 (V): 0.843 -0.148 ----- 0.554 0.367 -0.659 RESID 121 (K): -0.277 -0.211 ----- 0.471 -0.004 -0.261 RESID 122 (D): -1.926 -0.117 ----- -0.295 -1.857 0.340 RESID 123 (E): 0.860 -0.113 ----- 0.838 1.115 -0.606 RESID 124 (L): 1.165 -0.536 ----- 0.462 -0.837 0.050 RESID 125 (E): -2.663 0.010 ----- -1.183 -0.592 -0.358 RESID 126 (K): -0.099 -0.047 ----- 0.121 -0.185 -0.234 RESID 127 (G): -1.448 ----- ----- -0.415 ----- -0.157 RESID 128 (I): -1.915 -0.251 ----- 1.522 1.469 -0.343 RESID 129 (G): -0.688 ----- ----- -0.376 ----- -0.538 RESID 130 (P): ----- -0.106 ----- -0.195 -0.736 ----- RESID 131 (A): -3.569 -0.240 ----- 0.245 -0.547 -0.248 RESID 132 (V): -2.676 -0.107 ----- -2.075 -0.829 -0.563 RESID 133 (P): ----- -0.132 ----- -0.142 -0.526 ----- DATA CS_STAT_INFO N RMS: 2.444 ppm Count: 118 Average Difference: 0.324 +/- 2.433 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 135 Average Difference: 0.068 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.142 ppm Count: 128 Average Difference: 0.157 +/- 1.136 ppm DATA CS_STAT_INFO CB RMS: 1.144 ppm Count: 123 Average Difference: 0.249 +/- 1.121 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 119 Average Difference: 0.128 +/- 0.508 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.560 4.560 4.777 -0.217 RESID 2 (D): CA 53.200 53.200 53.922 -0.722 RESID 2 (D): CB 39.400 39.400 41.474 -2.075 RESID 2 (D): H 8.195 8.195 8.242 -0.047 RESID 3 (T): N 116.354 116.354 115.174 1.180 RESID 3 (T): HA 4.304 4.304 4.487 -0.183 RESID 3 (T): CA 59.975 59.975 60.596 -0.621 RESID 3 (T): CB 69.280 69.280 69.431 -0.151 RESID 3 (T): H 7.870 7.870 8.012 -0.142 RESID 4 (P): HA 4.481 4.481 4.641 -0.160 RESID 4 (P): CA 61.363 61.363 61.915 -0.552 RESID 4 (P): CB 29.998 29.998 31.178 -1.180 RESID 8 (P): HA 4.116 4.116 3.866 0.250 RESID 8 (P): CA 65.392 65.392 62.237 3.155 RESID 8 (P): CB 31.976 31.976 31.172 0.805 RESID 9 (F): N 109.414 109.414 124.749 -15.335 RESID 9 (F): HA 4.486 4.486 4.099 0.387 RESID 9 (F): CA 57.754 57.754 59.958 -2.204 RESID 9 (F): CB 37.396 37.396 38.691 -1.295 RESID 9 (F): H 6.203 6.203 8.707 -2.504 RESID 10 (L): N 117.913 117.913 114.031 3.882 RESID 10 (L): HA 4.295 4.295 4.312 -0.017 RESID 10 (L): CA 52.749 52.749 54.508 -1.759 RESID 10 (L): CB 42.361 42.361 40.778 1.583 RESID 10 (L): H 6.980 6.980 7.627 -0.647 RESID 11 (A): N 123.765 123.765 123.096 0.669 RESID 11 (A): HA 3.865 3.865 3.902 -0.037 RESID 11 (A): CA 54.417 54.417 53.151 1.266 RESID 11 (A): CB 17.938 17.938 18.251 -0.313 RESID 11 (A): H 6.998 6.998 7.445 -0.447 RESID 12 (G): N 112.408 112.408 109.842 2.566 RESID 12 (G): CA 45.234 45.234 44.703 0.531 RESID 12 (G): H 8.746 8.746 8.396 0.350 RESID 13 (A): N 123.861 123.861 122.984 0.877 RESID 13 (A): HA 4.579 4.579 4.979 -0.400 RESID 13 (A): CA 50.797 50.797 50.266 0.531 RESID 13 (A): CB 18.003 18.003 20.403 -2.400 RESID 13 (A): H 7.904 7.904 7.834 0.070 RESID 14 (P): HA 4.487 4.487 4.645 -0.158 RESID 14 (P): CA 62.432 62.432 62.081 0.351 RESID 14 (P): CB 32.436 32.436 32.908 -0.472 RESID 15 (Q): N 121.929 121.929 120.362 1.567 RESID 15 (Q): HA 3.934 3.934 3.982 -0.048 RESID 15 (Q): CA 59.199 59.199 60.210 -1.011 RESID 15 (Q): CB 28.505 28.505 28.476 0.029 RESID 15 (Q): H 8.878 8.878 8.848 0.030 RESID 16 (D): N 115.696 115.696 117.830 -2.134 RESID 16 (D): HA 4.284 4.284 4.442 -0.158 RESID 16 (D): CA 56.587 56.587 57.317 -0.730 RESID 16 (D): CB 38.294 38.294 40.465 -2.171 RESID 16 (D): H 8.952 8.952 8.683 0.269 RESID 17 (V): N 123.529 123.529 119.653 3.876 RESID 17 (V): HA 3.876 3.876 3.880 -0.004 RESID 17 (V): CA 65.943 65.943 65.913 0.030 RESID 17 (V): CB 31.636 31.636 31.980 -0.344 RESID 17 (V): H 7.339 7.339 7.709 -0.370 RESID 18 (V): N 119.813 119.813 121.389 -1.576 RESID 18 (V): HA 3.311 3.311 3.783 -0.472 RESID 18 (V): CA 67.455 67.455 67.326 0.129 RESID 18 (V): CB 31.677 31.677 31.302 0.375 RESID 18 (V): H 7.319 7.319 8.581 -1.262 RESID 19 (K): N 117.257 117.257 120.203 -2.946 RESID 19 (K): HA 4.031 4.031 4.109 -0.078 RESID 19 (K): CA 59.735 59.735 59.194 0.541 RESID 19 (K): CB 32.444 32.444 31.696 0.748 RESID 19 (K): H 8.527 8.527 8.397 0.130 RESID 20 (A): N 120.943 120.943 121.836 -0.893 RESID 20 (A): HA 3.961 3.961 3.939 0.022 RESID 20 (A): CA 55.018 55.018 54.935 0.083 RESID 20 (A): CB 18.176 18.176 18.045 0.131 RESID 20 (A): H 7.436 7.436 7.526 -0.090 RESID 21 (F): N 121.447 121.447 119.734 1.713 RESID 21 (F): HA 2.814 2.814 4.007 -1.193 RESID 21 (F): CA 60.563 60.563 60.771 -0.208 RESID 21 (F): CB 37.747 37.747 38.682 -0.935 RESID 21 (F): H 7.709 7.709 8.377 -0.668 RESID 22 (F): N 115.993 115.993 119.105 -3.112 RESID 22 (F): HA 3.760 3.760 3.179 0.581 RESID 22 (F): CA 62.463 62.463 61.686 0.777 RESID 22 (F): CB 38.280 38.280 38.345 -0.065 RESID 22 (F): H 7.500 7.500 8.420 -0.920 RESID 23 (E): N 120.666 120.666 119.871 0.795 RESID 23 (E): HA 3.940 3.940 3.942 -0.002 RESID 23 (E): CA 58.700 58.700 59.477 -0.777 RESID 23 (E): CB 28.070 28.070 29.665 -1.595 RESID 23 (E): H 8.306 8.306 8.088 0.218 RESID 24 (L): N 124.143 124.143 121.568 2.575 RESID 24 (L): HA 3.725 3.725 3.982 -0.257 RESID 24 (L): CA 58.092 58.092 57.796 0.296 RESID 24 (L): CB 40.996 40.996 41.950 -0.954 RESID 24 (L): H 7.479 7.479 7.922 -0.443 RESID 25 (L): N 116.878 116.878 118.987 -2.109 RESID 25 (L): HA 3.522 3.522 3.962 -0.440 RESID 25 (L): CA 57.826 57.826 57.774 0.052 RESID 25 (L): CB 41.024 41.024 41.107 -0.083 RESID 25 (L): H 7.347 7.347 8.322 -0.975 RESID 26 (K): N 118.460 118.460 117.294 1.166 RESID 26 (K): HA 3.961 3.961 4.048 -0.087 RESID 26 (K): CA 58.700 58.700 58.967 -0.267 RESID 26 (K): CB 32.151 32.151 31.672 0.479 RESID 26 (K): H 7.528 7.528 8.215 -0.687 RESID 27 (K): N 121.136 121.136 119.247 1.889 RESID 27 (K): HA 3.964 3.964 4.093 -0.129 RESID 27 (K): CA 58.842 58.842 58.874 -0.032 RESID 27 (K): CB 31.953 31.953 32.714 -0.761 RESID 27 (K): H 8.122 8.122 7.589 0.533 RESID 28 (D): N 116.768 116.768 117.280 -0.512 RESID 28 (D): HA 4.622 4.622 4.862 -0.240 RESID 28 (D): CA 52.540 52.540 53.437 -0.897 RESID 28 (D): CB 37.756 37.756 40.464 -2.708 RESID 28 (D): H 7.786 7.786 7.605 0.181 RESID 29 (E): N 119.405 119.405 119.770 -0.365 RESID 29 (E): HA 4.052 4.052 4.106 -0.054 RESID 29 (E): CA 59.400 59.400 58.639 0.761 RESID 29 (E): CB 28.547 28.547 29.773 -1.226 RESID 29 (E): H 7.231 7.231 7.609 -0.378 RESID 30 (T): N 105.811 105.811 108.398 -2.587 RESID 30 (T): HA 4.421 4.421 4.332 0.089 RESID 30 (T): CA 61.089 61.089 62.508 -1.419 RESID 30 (T): CB 68.781 68.781 68.818 -0.037 RESID 30 (T): H 7.894 7.894 7.990 -0.096 RESID 31 (K): N 122.194 122.194 122.313 -0.119 RESID 31 (K): HA 4.485 4.485 4.480 0.005 RESID 31 (K): CA 56.190 56.190 55.231 0.959 RESID 31 (K): CB 34.060 34.060 33.243 0.817 RESID 31 (K): H 7.650 7.650 7.456 0.194 RESID 32 (T): N 109.072 109.072 113.337 -4.265 RESID 32 (T): HA 4.233 4.233 4.448 -0.215 RESID 32 (T): CA 60.798 60.798 60.627 0.171 RESID 32 (T): CB 70.446 70.446 70.648 -0.202 RESID 32 (T): H 7.787 7.787 7.951 -0.164 RESID 33 (D): N 120.385 120.385 122.228 -1.843 RESID 33 (D): HA 4.594 4.594 4.369 0.225 RESID 33 (D): CA 58.770 58.770 59.119 -0.349 RESID 33 (D): CB 37.192 37.192 39.672 -2.480 RESID 33 (D): H 9.280 9.280 9.008 0.272 RESID 34 (P): HA 4.268 4.268 4.608 -0.340 RESID 34 (P): CA 65.956 65.956 65.382 0.574 RESID 34 (P): CB 31.185 31.185 31.242 -0.057 RESID 35 (E): N 116.576 116.576 118.981 -2.405 RESID 35 (E): HA 3.936 3.936 4.152 -0.216 RESID 35 (E): CA 58.500 58.500 59.422 -0.922 RESID 35 (E): CB 29.201 29.201 29.225 -0.024 RESID 35 (E): H 7.019 7.019 8.511 -1.492 RESID 36 (I): N 122.127 122.127 119.900 2.227 RESID 36 (I): HA 3.606 3.606 3.607 -0.001 RESID 36 (I): CA 65.649 65.649 65.516 0.133 RESID 36 (I): CB 38.181 38.181 37.976 0.205 RESID 36 (I): H 8.369 8.369 8.471 -0.102 RESID 37 (E): N 117.968 117.968 119.179 -1.211 RESID 37 (E): HA 3.924 3.924 3.251 0.673 RESID 37 (E): CA 59.520 59.520 58.984 0.536 RESID 37 (E): CB 28.326 28.326 28.183 0.143 RESID 37 (E): H 8.353 8.353 8.082 0.271 RESID 38 (K): N 118.828 118.828 120.064 -1.236 RESID 38 (K): HA 4.094 4.094 2.796 1.298 RESID 38 (K): CA 59.700 59.700 59.221 0.479 RESID 38 (K): CB 32.180 32.180 32.097 0.083 RESID 38 (K): H 7.520 7.520 7.642 -0.122 RESID 39 (D): N 120.922 120.922 120.110 0.812 RESID 39 (D): HA 4.447 4.447 4.368 0.079 RESID 39 (D): CA 56.500 56.500 57.358 -0.858 RESID 39 (D): CB 38.908 38.908 41.013 -2.105 RESID 39 (D): H 7.848 7.848 7.502 0.346 RESID 40 (L): N 123.185 123.185 120.066 3.119 RESID 40 (L): HA 4.148 4.148 4.334 -0.186 RESID 40 (L): CA 58.298 58.298 58.519 -0.221 RESID 40 (L): CB 42.370 42.370 41.456 0.914 RESID 40 (L): H 8.976 8.976 8.173 0.803 RESID 41 (D): N 119.246 119.246 118.602 0.644 RESID 41 (D): HA 4.227 4.227 4.157 0.070 RESID 41 (D): CA 56.998 56.998 57.504 -0.506 RESID 41 (D): CB 39.586 39.586 40.790 -1.204 RESID 41 (D): H 8.611 8.611 8.310 0.301 RESID 42 (A): N 119.387 119.387 122.505 -3.118 RESID 42 (A): HA 4.066 4.066 4.065 0.001 RESID 42 (A): CA 54.622 54.622 54.963 -0.341 RESID 42 (A): CB 18.006 18.006 18.103 -0.097 RESID 42 (A): H 7.614 7.614 8.096 -0.482 RESID 43 (W): N 120.382 120.382 116.918 3.464 RESID 43 (W): HA 4.227 4.227 4.495 -0.268 RESID 43 (W): CA 61.613 61.613 57.862 3.751 RESID 43 (W): CB 28.230 28.230 29.289 -1.059 RESID 43 (W): H 8.121 8.121 7.493 0.628 RESID 44 (V): N 120.028 120.028 123.052 -3.024 RESID 44 (V): HA 2.863 2.863 2.575 0.288 RESID 44 (V): CA 65.694 65.694 65.656 0.038 RESID 44 (V): CB 30.825 30.825 30.970 -0.144 RESID 44 (V): H 9.040 9.040 7.273 1.767 RESID 45 (D): N 118.438 118.438 117.105 1.333 RESID 45 (D): HA 4.319 4.319 4.241 0.078 RESID 45 (D): CA 56.000 56.000 56.216 -0.216 RESID 45 (D): CB 38.500 38.500 40.855 -2.355 RESID 45 (D): H 7.485 7.485 7.924 -0.439 RESID 46 (T): N 110.299 110.299 112.854 -2.555 RESID 46 (T): HA 4.180 4.180 4.229 -0.049 RESID 46 (T): CA 63.252 63.252 62.708 0.544 RESID 46 (T): CB 70.112 70.112 69.323 0.789 RESID 46 (T): H 7.580 7.580 7.545 0.035 RESID 47 (L): N 120.158 120.158 122.178 -2.020 RESID 47 (L): HA 3.838 3.838 4.064 -0.226 RESID 47 (L): CA 55.604 55.604 56.317 -0.713 RESID 47 (L): CB 43.115 43.115 42.270 0.845 RESID 47 (L): H 7.022 7.022 7.367 -0.345 RESID 48 (G): N 104.927 104.927 106.404 -1.477 RESID 48 (G): CA 44.500 44.500 44.714 -0.214 RESID 48 (G): H 7.667 7.667 8.247 -0.580 RESID 49 (G): N 108.141 108.141 110.238 -2.097 RESID 49 (G): CA 46.819 46.819 44.917 1.902 RESID 49 (G): H 8.533 8.533 7.829 0.704 RESID 50 (D): N 122.133 122.133 122.121 0.012 RESID 50 (D): HA 4.821 4.821 4.256 0.565 RESID 50 (D): CA 52.962 52.962 56.517 -3.555 RESID 50 (D): CB 39.400 39.400 40.578 -1.178 RESID 50 (D): H 8.335 8.335 8.444 -0.109 RESID 51 (Y): N 116.727 116.727 118.310 -1.583 RESID 51 (Y): HA 4.026 4.026 4.017 0.009 RESID 51 (Y): CA 62.982 62.982 58.927 4.055 RESID 51 (Y): CB 38.425 38.425 36.793 1.632 RESID 51 (Y): H 7.307 7.307 7.541 -0.234 RESID 52 (K): N 119.945 119.945 119.613 0.332 RESID 52 (K): HA 3.881 3.881 4.044 -0.163 RESID 52 (K): CA 60.138 60.138 59.140 0.998 RESID 52 (K): CB 32.016 32.016 31.259 0.757 RESID 52 (K): H 8.370 8.370 8.153 0.217 RESID 53 (A): N 121.977 121.977 121.705 0.272 RESID 53 (A): HA 4.098 4.098 4.130 -0.032 RESID 53 (A): CA 55.203 55.203 54.979 0.224 RESID 53 (A): CB 17.795 17.795 18.041 -0.246 RESID 53 (A): H 7.913 7.913 8.008 -0.095 RESID 54 (K): N 117.600 117.600 119.654 -2.054 RESID 54 (K): HA 4.075 4.075 3.959 0.116 RESID 54 (K): CA 59.428 59.428 59.096 0.332 RESID 54 (K): CB 33.451 33.451 31.870 1.581 RESID 54 (K): H 7.963 7.963 7.403 0.560 RESID 55 (F): N 123.083 123.083 121.231 1.852 RESID 55 (F): HA 3.917 3.917 4.658 -0.741 RESID 55 (F): CA 60.008 60.008 60.312 -0.304 RESID 55 (F): CB 39.665 39.665 38.777 0.888 RESID 55 (F): H 8.967 8.967 7.915 1.052 RESID 56 (E): N 118.603 118.603 118.813 -0.210 RESID 56 (E): HA 3.705 3.705 3.623 0.082 RESID 56 (E): CA 58.898 58.898 59.316 -0.418 RESID 56 (E): CB 27.915 27.915 28.722 -0.807 RESID 56 (E): H 8.514 8.514 8.307 0.207 RESID 57 (T): N 117.055 117.055 115.810 1.245 RESID 57 (T): HA 3.803 3.803 4.114 -0.311 RESID 57 (T): CA 66.912 66.912 65.691 1.221 RESID 57 (T): CB 68.800 68.800 68.876 -0.076 RESID 57 (T): H 7.997 7.997 7.961 0.036 RESID 58 (F): N 123.608 123.608 123.590 0.018 RESID 58 (F): HA 4.310 4.310 4.273 0.037 RESID 58 (F): CA 60.800 60.800 60.250 0.550 RESID 58 (F): CB 38.994 38.994 38.549 0.445 RESID 58 (F): H 7.898 7.898 8.567 -0.669 RESID 59 (K): N 119.410 119.410 119.062 0.348 RESID 59 (K): HA 3.411 3.411 3.253 0.158 RESID 59 (K): CA 59.959 59.959 59.785 0.174 RESID 59 (K): CB 31.609 31.609 31.977 -0.367 RESID 59 (K): H 8.337 8.337 8.075 0.262 RESID 60 (K): N 119.497 119.497 118.308 1.189 RESID 60 (K): HA 3.837 3.837 3.905 -0.068 RESID 60 (K): CA 59.698 59.698 59.216 0.482 RESID 60 (K): CB 32.297 32.297 32.060 0.237 RESID 60 (K): H 7.612 7.612 7.390 0.222 RESID 61 (E): N 120.540 120.540 120.218 0.322 RESID 61 (E): HA 3.998 3.998 4.010 -0.012 RESID 61 (E): CA 58.700 58.700 59.611 -0.910 RESID 61 (E): CB 28.053 28.053 29.589 -1.536 RESID 61 (E): H 8.071 8.071 8.248 -0.177 RESID 62 (M): N 121.290 121.290 119.435 1.855 RESID 62 (M): HA 4.097 4.097 4.112 -0.015 RESID 62 (M): CA 57.200 57.200 58.324 -1.124 RESID 62 (M): CB 31.803 31.803 32.225 -0.422 RESID 62 (M): H 8.133 8.133 8.486 -0.353 RESID 63 (K): N 120.378 120.378 118.822 1.556 RESID 63 (K): HA 3.945 3.945 3.910 0.035 RESID 63 (K): CA 59.000 59.000 59.613 -0.613 RESID 63 (K): CB 32.010 32.010 32.056 -0.046 RESID 63 (K): H 7.842 7.842 7.999 -0.157 RESID 64 (A): N 122.025 122.025 122.491 -0.466 RESID 64 (A): HA 4.140 4.140 4.095 0.045 RESID 64 (A): CA 54.860 54.860 55.227 -0.367 RESID 64 (A): CB 17.803 17.803 18.131 -0.328 RESID 64 (A): H 7.664 7.664 8.116 -0.452 RESID 65 (K): N 119.948 119.948 118.864 1.084 RESID 65 (K): HA 3.999 3.999 3.959 0.040 RESID 65 (K): CA 58.722 58.722 59.830 -1.108 RESID 65 (K): CB 31.998 31.998 32.370 -0.372 RESID 65 (K): H 7.982 7.982 8.131 -0.149 RESID 66 (E): N 118.632 118.632 119.370 -0.738 RESID 66 (E): HA 4.034 4.034 4.018 0.016 RESID 66 (E): CA 58.922 58.922 59.597 -0.675 RESID 66 (E): CB 27.846 27.846 29.537 -1.691 RESID 66 (E): H 8.261 8.261 8.489 -0.228 RESID 67 (A): HA 4.181 4.181 3.961 0.220 RESID 67 (A): CA 54.887 54.887 55.326 -0.439 RESID 67 (A): CB 17.858 17.858 18.166 -0.308 RESID 68 (E): N 119.398 119.398 118.827 0.571 RESID 68 (E): HA 3.911 3.911 4.003 -0.092 RESID 68 (E): CA 58.632 58.632 59.666 -1.034 RESID 68 (E): CB 28.262 28.262 29.562 -1.300 RESID 68 (E): H 7.829 7.829 8.002 -0.173 RESID 69 (L): N 119.871 119.871 121.020 -1.149 RESID 69 (L): HA 4.038 4.038 4.028 0.010 RESID 69 (L): CA 58.087 58.087 58.339 -0.252 RESID 69 (L): CB 41.580 41.580 41.698 -0.118 RESID 69 (L): H 8.428 8.428 8.326 0.102 RESID 70 (A): N 122.464 122.464 121.324 1.140 RESID 70 (A): HA 4.160 4.160 3.979 0.181 RESID 70 (A): CA 54.831 54.831 55.279 -0.448 RESID 70 (A): CB 18.000 18.000 18.182 -0.182 RESID 70 (A): H 8.091 8.091 8.572 -0.481 RESID 71 (K): N 119.708 119.708 119.614 0.094 RESID 71 (K): HA 4.087 4.087 3.978 0.109 RESID 71 (K): CA 58.836 58.836 59.626 -0.790 RESID 71 (K): CB 31.610 31.610 32.547 -0.937 RESID 71 (K): H 7.674 7.674 8.277 -0.603 RESID 72 (A): N 122.287 122.287 120.960 1.327 RESID 72 (A): HA 4.131 4.131 4.032 0.099 RESID 72 (A): CA 54.745 54.745 55.175 -0.430 RESID 72 (A): CB 17.735 17.735 18.071 -0.336 RESID 72 (A): H 7.902 7.902 7.983 -0.081 RESID 73 (H): N 118.207 118.207 118.230 -0.023 RESID 73 (H): HA 4.393 4.393 4.139 0.254 RESID 73 (H): CA 58.011 58.011 60.913 -2.902 RESID 73 (H): CB 28.480 28.480 29.797 -1.317 RESID 73 (H): H 8.458 8.458 8.576 -0.118 RESID 74 (E): N 119.264 119.264 119.755 -0.491 RESID 74 (E): HA 3.906 3.906 3.873 0.033 RESID 74 (E): CA 58.828 58.828 59.925 -1.097 RESID 74 (E): CB 27.939 27.939 29.587 -1.648 RESID 74 (E): H 8.226 8.226 8.679 -0.453 RESID 75 (E): N 122.303 122.303 118.794 3.509 RESID 75 (E): HA 4.083 4.083 4.046 0.037 RESID 75 (E): CA 58.251 58.251 59.236 -0.985 RESID 75 (E): CB 28.219 28.219 29.507 -1.288 RESID 75 (E): H 7.919 7.919 8.009 -0.090 RESID 76 (A): N 121.624 121.624 121.142 0.482 RESID 76 (A): HA 3.997 3.997 4.086 -0.089 RESID 76 (A): CA 54.697 54.697 54.718 -0.021 RESID 76 (A): CB 17.587 17.587 18.786 -1.199 RESID 76 (A): H 7.671 7.671 7.777 -0.106 RESID 77 (V): N 119.173 119.173 119.427 -0.254 RESID 77 (V): HA 3.804 3.804 3.640 0.164 RESID 77 (V): CA 64.432 64.432 65.812 -1.380 RESID 77 (V): CB 32.372 32.372 31.660 0.713 RESID 77 (V): H 8.045 8.045 8.451 -0.406 RESID 78 (A): N 126.902 126.902 122.232 4.670 RESID 78 (A): HA 4.044 4.044 4.071 -0.027 RESID 78 (A): CA 54.153 54.153 54.886 -0.733 RESID 78 (A): CB 18.323 18.323 18.666 -0.343 RESID 78 (A): H 8.138 8.138 7.970 0.168 RESID 79 (K): N 114.908 114.908 115.812 -0.904 RESID 79 (K): HA 4.313 4.313 4.295 0.018 RESID 79 (K): CA 55.600 55.600 57.328 -1.728 RESID 79 (K): CB 32.718 32.718 32.475 0.243 RESID 79 (K): H 7.198 7.198 7.599 -0.401 RESID 80 (M): N 120.096 120.096 120.961 -0.865 RESID 80 (M): HA 4.418 4.418 4.491 -0.073 RESID 80 (M): CA 56.500 56.500 56.930 -0.430 RESID 80 (M): CB 33.887 33.887 34.059 -0.172 RESID 80 (M): H 7.541 7.541 8.310 -0.769 RESID 81 (T): N 113.534 113.534 111.437 2.097 RESID 81 (T): HA 4.346 4.346 4.830 -0.484 RESID 81 (T): CA 61.327 61.327 59.384 1.943 RESID 81 (T): CB 68.579 68.579 70.408 -1.829 RESID 81 (T): H 9.290 9.290 7.740 1.550 RESID 82 (P): HA 4.052 4.052 4.354 -0.302 RESID 82 (P): CA 65.940 65.940 65.268 0.672 RESID 82 (P): CB 31.828 31.828 31.983 -0.155 RESID 83 (E): N 116.084 116.084 118.769 -2.685 RESID 83 (E): HA 3.967 3.967 4.005 -0.038 RESID 83 (E): CA 59.600 59.600 59.070 0.530 RESID 83 (E): CB 28.316 28.316 28.508 -0.192 RESID 83 (E): H 8.662 8.662 8.813 -0.151 RESID 84 (A): N 124.175 124.175 123.492 0.683 RESID 84 (A): HA 4.057 4.057 4.028 0.029 RESID 84 (A): CA 55.000 55.000 54.743 0.257 RESID 84 (A): CB 18.595 18.595 18.149 0.446 RESID 84 (A): H 7.695 7.695 8.230 -0.535 RESID 85 (K): N 118.796 118.796 119.473 -0.677 RESID 85 (K): HA 3.760 3.760 3.975 -0.215 RESID 85 (K): CA 60.277 60.277 59.463 0.814 RESID 85 (K): CB 32.764 32.764 32.101 0.663 RESID 85 (K): H 8.529 8.529 7.716 0.813 RESID 86 (K): N 119.995 119.995 118.763 1.232 RESID 86 (K): HA 4.003 4.003 3.976 0.027 RESID 86 (K): CA 59.200 59.200 59.457 -0.257 RESID 86 (K): CB 32.356 32.356 32.288 0.068 RESID 86 (K): H 7.835 7.835 7.458 0.377 RESID 87 (A): N 121.918 121.918 123.119 -1.201 RESID 87 (A): HA 4.089 4.089 4.064 0.025 RESID 87 (A): CA 54.663 54.663 55.151 -0.488 RESID 87 (A): CB 18.759 18.759 18.411 0.348 RESID 87 (A): H 7.564 7.564 8.264 -0.700 RESID 88 (D): N 116.921 116.921 119.231 -2.310 RESID 88 (D): HA 4.187 4.187 4.372 -0.185 RESID 88 (D): CA 57.581 57.581 58.212 -0.631 RESID 88 (D): CB 41.453 41.453 40.659 0.794 RESID 88 (D): H 8.819 8.819 8.545 0.274 RESID 89 (A): N 122.006 122.006 123.111 -1.105 RESID 89 (A): HA 4.066 4.066 4.321 -0.255 RESID 89 (A): CA 55.187 55.187 54.854 0.333 RESID 89 (A): CB 17.760 17.760 18.348 -0.588 RESID 89 (A): H 7.993 7.993 8.386 -0.393 RESID 90 (E): N 118.271 118.271 119.938 -1.667 RESID 90 (E): HA 4.009 4.009 4.021 -0.012 RESID 90 (E): CA 58.693 58.693 59.397 -0.704 RESID 90 (E): CB 28.499 28.499 29.608 -1.109 RESID 90 (E): H 7.748 7.748 8.147 -0.399 RESID 91 (L): N 120.597 120.597 120.126 0.471 RESID 91 (L): HA 3.963 3.963 4.001 -0.038 RESID 91 (L): CA 58.115 58.115 58.063 0.052 RESID 91 (L): CB 41.618 41.618 41.844 -0.227 RESID 91 (L): H 8.433 8.433 8.389 0.044 RESID 92 (S): N 115.986 115.986 114.004 1.982 RESID 92 (S): HA 4.029 4.029 4.128 -0.099 RESID 92 (S): CA 61.657 61.657 61.641 0.016 RESID 92 (S): CB 62.726 62.726 62.953 -0.227 RESID 92 (S): H 8.553 8.553 8.107 0.446 RESID 93 (K): N 120.638 120.638 120.652 -0.014 RESID 93 (K): HA 3.854 3.854 4.130 -0.276 RESID 93 (K): CA 59.000 59.000 58.827 0.173 RESID 93 (K): CB 32.243 32.243 32.347 -0.104 RESID 93 (K): H 7.466 7.466 8.071 -0.605 RESID 94 (I): N 118.236 118.236 121.222 -2.986 RESID 94 (I): HA 3.733 3.733 3.862 -0.129 RESID 94 (I): CA 63.836 63.836 62.162 1.674 RESID 94 (I): CB 38.142 38.142 38.112 0.030 RESID 94 (I): H 7.157 7.157 8.409 -1.252 RESID 95 (A): N 119.817 119.817 121.100 -1.283 RESID 95 (A): HA 3.812 3.812 4.152 -0.340 RESID 95 (A): CA 55.322 55.322 54.481 0.841 RESID 95 (A): CB 18.397 18.397 18.793 -0.396 RESID 95 (A): H 7.829 7.829 7.732 0.097 RESID 96 (E): N 113.237 113.237 115.505 -2.268 RESID 96 (E): HA 4.269 4.269 4.367 -0.098 RESID 96 (E): CA 54.700 54.700 54.781 -0.081 RESID 96 (E): CB 28.568 28.568 29.424 -0.856 RESID 96 (E): H 7.550 7.550 7.648 -0.098 RESID 97 (D): N 120.540 120.540 122.342 -1.802 RESID 97 (D): HA 4.432 4.432 4.357 0.075 RESID 97 (D): CA 54.130 54.130 55.284 -1.154 RESID 97 (D): CB 39.731 39.731 40.980 -1.249 RESID 97 (D): H 7.272 7.272 7.763 -0.491 RESID 98 (D): N 125.783 125.783 123.402 2.381 RESID 98 (D): HA 4.657 4.657 4.624 0.033 RESID 98 (D): CA 54.640 54.640 55.596 -0.956 RESID 98 (D): CB 39.220 39.220 41.756 -2.536 RESID 98 (D): H 8.542 8.542 8.651 -0.109 RESID 99 (S): N 115.044 115.044 113.969 1.075 RESID 99 (S): HA 4.401 4.401 4.445 -0.044 RESID 99 (S): CA 59.404 59.404 58.258 1.146 RESID 99 (S): CB 64.033 64.033 63.257 0.776 RESID 99 (S): H 8.799 8.799 8.358 0.441 RESID 100 (L): N 121.409 121.409 122.549 -1.140 RESID 100 (L): HA 4.652 4.652 4.362 0.290 RESID 100 (L): CA 52.837 52.837 55.714 -2.877 RESID 100 (L): CB 45.132 45.132 42.721 2.410 RESID 100 (L): H 7.105 7.105 7.594 -0.489 RESID 101 (N): N 121.800 121.800 118.211 3.589 RESID 101 (N): HA 4.701 4.701 4.799 -0.098 RESID 101 (N): CA 51.205 51.205 52.721 -1.516 RESID 101 (N): CB 38.435 38.435 39.575 -1.140 RESID 101 (N): H 8.632 8.632 8.339 0.293 RESID 102 (G): N 105.125 105.125 110.030 -4.905 RESID 102 (G): CA 48.004 48.004 45.176 2.828 RESID 102 (G): H 8.687 8.687 8.766 -0.079 RESID 103 (I): N 123.494 123.494 124.282 -0.788 RESID 103 (I): HA 3.824 3.824 3.709 0.115 RESID 103 (I): CA 64.189 64.189 62.748 1.441 RESID 103 (I): CB 38.158 38.158 37.819 0.339 RESID 103 (I): H 7.677 7.677 8.352 -0.675 RESID 104 (Q): N 120.535 120.535 119.133 1.402 RESID 104 (Q): HA 4.018 4.018 4.064 -0.046 RESID 104 (Q): CA 58.376 58.376 59.372 -0.996 RESID 104 (Q): CB 28.031 28.031 28.070 -0.039 RESID 104 (Q): H 8.428 8.428 8.717 -0.289 RESID 105 (K): N 118.211 118.211 118.027 0.184 RESID 105 (K): HA 3.615 3.615 4.004 -0.389 RESID 105 (K): CA 60.525 60.525 59.470 1.055 RESID 105 (K): CB 33.527 33.527 31.864 1.663 RESID 105 (K): H 8.563 8.563 8.149 0.414 RESID 106 (A): HA 3.940 3.940 4.122 -0.182 RESID 106 (A): CA 51.537 51.537 54.682 -3.145 RESID 106 (A): CB 19.300 19.300 17.895 1.405 RESID 107 (Q): N 117.717 117.717 119.213 -1.496 RESID 107 (Q): HA 4.556 4.556 4.013 0.543 RESID 107 (Q): CA 55.000 55.000 58.742 -3.743 RESID 107 (Q): CB 28.769 28.769 28.255 0.514 RESID 107 (Q): H 8.666 8.666 8.223 0.443 RESID 108 (K): N 120.998 120.998 120.028 0.970 RESID 108 (K): HA 3.994 3.994 4.028 -0.034 RESID 108 (K): CA 59.519 59.519 59.325 0.194 RESID 108 (K): CB 32.635 32.635 31.914 0.721 RESID 108 (K): H 8.065 8.065 7.962 0.103 RESID 109 (I): N 120.913 120.913 121.125 -0.212 RESID 109 (I): HA 3.493 3.493 3.712 -0.219 RESID 109 (I): CA 65.669 65.669 64.639 1.030 RESID 109 (I): CB 38.153 38.153 36.716 1.437 RESID 109 (I): H 8.560 8.560 8.273 0.287 RESID 110 (Q): N 118.820 118.820 118.874 -0.054 RESID 110 (Q): HA 3.993 3.993 4.029 -0.036 RESID 110 (Q): CA 58.900 58.900 59.144 -0.244 RESID 110 (Q): CB 28.128 28.128 28.233 -0.105 RESID 110 (Q): H 8.130 8.130 8.466 -0.336 RESID 111 (A): N 120.358 120.358 121.645 -1.287 RESID 111 (A): HA 4.031 4.031 4.178 -0.147 RESID 111 (A): CA 54.800 54.800 54.901 -0.101 RESID 111 (A): CB 17.970 17.970 18.481 -0.511 RESID 111 (A): H 7.655 7.655 8.093 -0.438 RESID 112 (I): N 117.936 117.936 115.131 2.805 RESID 112 (I): HA 3.730 3.730 3.900 -0.170 RESID 112 (I): CA 63.853 63.853 63.950 -0.097 RESID 112 (I): CB 38.161 38.161 38.377 -0.215 RESID 112 (I): H 7.486 7.486 8.003 -0.517 RESID 113 (Y): N 121.429 121.429 123.390 -1.961 RESID 113 (Y): HA 3.887 3.887 4.094 -0.207 RESID 113 (Y): CA 62.354 62.354 61.983 0.371 RESID 113 (Y): CB 38.513 38.513 38.679 -0.166 RESID 113 (Y): H 8.601 8.601 8.731 -0.130 RESID 114 (K): N 115.456 115.456 116.694 -1.238 RESID 114 (K): HA 4.048 4.048 4.124 -0.076 RESID 114 (K): CA 58.800 58.800 58.333 0.467 RESID 114 (K): CB 32.601 32.601 32.044 0.557 RESID 114 (K): H 7.882 7.882 8.096 -0.214 RESID 115 (T): N 106.935 106.935 113.390 -6.455 RESID 115 (T): HA 4.338 4.338 4.505 -0.167 RESID 115 (T): CA 61.624 61.624 60.815 0.809 RESID 115 (T): CB 70.127 70.127 69.573 0.554 RESID 115 (T): H 7.450 7.450 7.431 0.019 RESID 116 (L): N 123.049 123.049 124.526 -1.477 RESID 116 (L): HA 4.498 4.498 4.194 0.304 RESID 116 (L): CA 52.733 52.733 54.918 -2.185 RESID 116 (L): CB 41.762 41.762 41.400 0.362 RESID 116 (L): H 7.238 7.238 7.260 -0.022 RESID 117 (P): HA 4.482 4.482 4.434 0.048 RESID 117 (P): CA 62.190 62.190 62.452 -0.262 RESID 117 (P): CB 32.454 32.454 32.612 -0.158 RESID 118 (Q): N 124.699 124.699 120.590 4.109 RESID 118 (Q): HA 3.599 3.599 3.915 -0.316 RESID 118 (Q): CB 28.200 28.200 27.941 0.259 RESID 118 (Q): H 8.997 8.997 8.815 0.182 RESID 119 (S): N 112.132 112.132 115.732 -3.600 RESID 119 (S): HA 3.870 3.870 4.165 -0.295 RESID 119 (S): CA 61.300 61.300 61.310 -0.010 RESID 119 (S): CB 61.791 61.791 62.576 -0.785 RESID 119 (S): H 8.756 8.756 8.556 0.200 RESID 120 (V): N 123.339 123.339 122.387 0.952 RESID 120 (V): HA 3.823 3.823 3.858 -0.035 RESID 120 (V): CA 65.403 65.403 64.696 0.707 RESID 120 (V): CB 31.735 31.735 31.193 0.542 RESID 120 (V): H 6.866 6.866 7.475 -0.609 RESID 121 (K): N 120.053 120.053 120.768 -0.715 RESID 121 (K): HA 3.655 3.655 3.898 -0.243 RESID 121 (K): CA 61.064 61.064 60.143 0.921 RESID 121 (K): CB 31.951 31.951 31.884 0.067 RESID 121 (K): H 7.805 7.805 8.099 -0.294 RESID 122 (D): N 117.269 117.269 118.198 -0.929 RESID 122 (D): HA 4.295 4.295 4.612 -0.317 RESID 122 (D): CA 56.694 56.694 57.147 -0.453 RESID 122 (D): CB 39.047 39.047 40.748 -1.701 RESID 122 (D): H 8.520 8.520 8.346 0.174 RESID 123 (E): N 119.790 119.790 119.500 0.290 RESID 123 (E): HA 3.988 3.988 4.097 -0.109 RESID 123 (E): CA 59.663 59.663 58.908 0.754 RESID 123 (E): CB 30.790 30.790 29.773 1.017 RESID 123 (E): H 7.499 7.499 8.094 -0.595 RESID 124 (L): N 118.211 118.211 117.330 0.881 RESID 124 (L): HA 3.993 3.993 4.531 -0.538 RESID 124 (L): CA 57.210 57.210 56.640 0.570 RESID 124 (L): CB 41.597 41.597 42.356 -0.759 RESID 124 (L): H 8.020 8.020 8.065 -0.045 RESID 125 (E): N 117.899 117.899 120.389 -2.490 RESID 125 (E): HA 4.018 4.018 3.978 0.040 RESID 125 (E): CA 57.727 57.727 59.037 -1.310 RESID 125 (E): CB 28.412 28.412 29.133 -0.721 RESID 125 (E): H 8.060 8.060 8.227 -0.167 RESID 126 (K): N 118.123 118.123 117.178 0.945 RESID 126 (K): HA 4.101 4.101 4.101 -0.000 RESID 126 (K): CA 57.453 57.453 57.315 0.138 RESID 126 (K): CB 32.551 32.551 32.805 -0.254 RESID 126 (K): H 7.657 7.657 7.944 -0.287 RESID 127 (G): N 106.728 106.728 107.159 -0.431 RESID 127 (G): CA 45.447 45.447 45.290 0.157 RESID 127 (G): H 7.880 7.880 8.021 -0.141 RESID 128 (I): N 117.946 117.946 119.687 -1.741 RESID 128 (I): HA 4.106 4.106 4.330 -0.224 RESID 128 (I): CA 61.075 61.075 59.040 2.035 RESID 128 (I): CB 38.968 38.968 36.256 2.712 RESID 128 (I): H 7.816 7.816 8.363 -0.547 RESID 129 (G): N 111.473 111.473 114.789 -3.316 RESID 129 (G): CA 44.442 44.442 44.675 -0.233 RESID 129 (G): H 7.950 7.950 8.213 -0.263 RESID 130 (P): HA 4.283 4.283 4.413 -0.130 RESID 130 (P): CA 62.850 62.850 63.098 -0.248 RESID 130 (P): CB 31.610 31.610 32.726 -1.116 RESID 131 (A): N 123.923 123.923 126.190 -2.267 RESID 131 (A): HA 4.163 4.163 4.544 -0.381 RESID 131 (A): CA 52.313 52.313 52.263 0.050 RESID 131 (A): CB 19.000 19.000 19.933 -0.933 RESID 131 (A): H 8.198 8.198 8.298 -0.100 RESID 132 (V): N 119.517 119.517 123.608 -4.091 RESID 132 (V): HA 4.269 4.269 4.338 -0.069 RESID 132 (V): CA 59.423 59.423 60.568 -1.145 RESID 132 (V): CB 32.560 32.560 32.321 0.239 RESID 132 (V): H 7.825 7.825 8.290 -0.465 RESID 133 (P): HA 4.275 4.275 4.413 -0.138 RESID 133 (P): CA 63.262 63.262 63.898 -0.636 RESID 133 (P): CB 31.829 31.829 32.348 -0.519 N HA C CA CB H RESID 3 (T): 1.180 -0.183 ----- -0.621 -0.151 -0.142 RESID 4 (P): ----- -0.160 ----- -0.552 -1.180 ----- RESID 8 (P): ----- 0.250 ----- 3.155 0.805 ----- RESID 9 (F): -15.335 0.387 ----- -2.204 -1.295 -2.504 RESID 10 (L): 3.882 -0.017 ----- -1.759 1.583 -0.647 RESID 11 (A): 0.669 -0.037 ----- 1.266 -0.313 -0.447 RESID 12 (G): 2.566 ----- ----- 0.531 ----- 0.350 RESID 13 (A): 0.877 -0.400 ----- 0.531 -2.400 0.070 RESID 14 (P): ----- -0.158 ----- 0.351 -0.472 ----- RESID 15 (Q): 1.567 -0.048 ----- -1.011 0.029 0.030 RESID 16 (D): -2.134 -0.158 ----- -0.730 -2.171 0.269 RESID 17 (V): 3.876 -0.004 ----- 0.030 -0.344 -0.370 RESID 18 (V): -1.576 -0.472 ----- 0.129 0.375 -1.262 RESID 19 (K): -2.946 -0.078 ----- 0.541 0.748 0.130 RESID 20 (A): -0.893 0.022 ----- 0.083 0.131 -0.090 RESID 21 (F): 1.713 -1.193 ----- -0.208 -0.935 -0.668 RESID 22 (F): -3.112 0.581 ----- 0.777 -0.065 -0.920 RESID 23 (E): 0.795 -0.002 ----- -0.777 -1.595 0.218 RESID 24 (L): 2.575 -0.257 ----- 0.296 -0.954 -0.443 RESID 25 (L): -2.109 -0.440 ----- 0.052 -0.083 -0.975 RESID 26 (K): 1.166 -0.087 ----- -0.267 0.479 -0.687 RESID 27 (K): 1.889 -0.129 ----- -0.032 -0.761 0.533 RESID 28 (D): -0.512 -0.240 ----- -0.897 -2.708 0.181 RESID 29 (E): -0.365 -0.054 ----- 0.761 -1.226 -0.378 RESID 30 (T): -2.587 0.089 ----- -1.419 -0.037 -0.096 RESID 31 (K): -0.119 0.005 ----- 0.959 0.817 0.194 RESID 32 (T): -4.265 -0.215 ----- 0.171 -0.202 -0.164 RESID 33 (D): -1.843 0.225 ----- -0.349 -2.480 0.272 RESID 34 (P): ----- -0.340 ----- 0.574 -0.057 ----- RESID 35 (E): -2.405 -0.216 ----- -0.922 -0.024 -1.492 RESID 36 (I): 2.227 -0.001 ----- 0.133 0.205 -0.102 RESID 37 (E): -1.211 0.673 ----- 0.536 0.143 0.271 RESID 38 (K): -1.236 1.298 ----- 0.479 0.083 -0.122 RESID 39 (D): 0.812 0.079 ----- -0.858 -2.105 0.346 RESID 40 (L): 3.119 -0.186 ----- -0.221 0.914 0.803 RESID 41 (D): 0.644 0.070 ----- -0.506 -1.204 0.301 RESID 42 (A): -3.118 0.001 ----- -0.341 -0.097 -0.482 RESID 43 (W): 3.464 -0.268 ----- 3.751 -1.059 0.628 RESID 44 (V): -3.024 0.288 ----- 0.038 -0.144 1.767 RESID 45 (D): 1.333 0.078 ----- -0.216 -2.355 -0.439 RESID 46 (T): -2.555 -0.049 ----- 0.544 0.789 0.035 RESID 47 (L): -2.020 -0.226 ----- -0.713 0.845 -0.345 RESID 48 (G): -1.477 ----- ----- -0.214 ----- -0.580 RESID 49 (G): -2.097 ----- ----- 1.902 ----- 0.704 RESID 50 (D): 0.012 0.565 ----- -3.555 -1.178 -0.109 RESID 51 (Y): -1.583 0.009 ----- 4.055 1.632 -0.234 RESID 52 (K): 0.332 -0.163 ----- 0.998 0.757 0.217 RESID 53 (A): 0.272 -0.032 ----- 0.224 -0.246 -0.095 RESID 54 (K): -2.054 0.116 ----- 0.332 1.581 0.560 RESID 55 (F): 1.852 -0.741 ----- -0.304 0.888 1.052 RESID 56 (E): -0.210 0.082 ----- -0.418 -0.807 0.207 RESID 57 (T): 1.245 -0.311 ----- 1.221 -0.076 0.036 RESID 58 (F): 0.018 0.037 ----- 0.550 0.445 -0.669 RESID 59 (K): 0.348 0.158 ----- 0.174 -0.367 0.262 RESID 60 (K): 1.189 -0.068 ----- 0.482 0.237 0.222 RESID 61 (E): 0.322 -0.012 ----- -0.910 -1.536 -0.177 RESID 62 (M): 1.855 -0.015 ----- -1.124 -0.422 -0.353 RESID 63 (K): 1.556 0.035 ----- -0.613 -0.046 -0.157 RESID 64 (A): -0.466 0.045 ----- -0.367 -0.328 -0.452 RESID 65 (K): 1.084 0.040 ----- -1.108 -0.372 -0.149 RESID 66 (E): -0.738 0.016 ----- -0.675 -1.691 -0.228 RESID 67 (A): ----- 0.220 ----- -0.439 -0.308 ----- RESID 68 (E): 0.571 -0.092 ----- -1.034 -1.300 -0.173 RESID 69 (L): -1.149 0.010 ----- -0.252 -0.118 0.102 RESID 70 (A): 1.140 0.181 ----- -0.448 -0.182 -0.481 RESID 71 (K): 0.094 0.109 ----- -0.790 -0.937 -0.603 RESID 72 (A): 1.327 0.099 ----- -0.430 -0.336 -0.081 RESID 73 (H): -0.023 0.254 ----- -2.902 -1.317 -0.118 RESID 74 (E): -0.491 0.033 ----- -1.097 -1.648 -0.453 RESID 75 (E): 3.509 0.037 ----- -0.985 -1.288 -0.090 RESID 76 (A): 0.482 -0.089 ----- -0.021 -1.199 -0.106 RESID 77 (V): -0.254 0.164 ----- -1.380 0.713 -0.406 RESID 78 (A): 4.670 -0.027 ----- -0.733 -0.343 0.168 RESID 79 (K): -0.904 0.018 ----- -1.728 0.243 -0.401 RESID 80 (M): -0.865 -0.073 ----- -0.430 -0.172 -0.769 RESID 81 (T): 2.097 -0.484 ----- 1.943 -1.829 1.550 RESID 82 (P): ----- -0.302 ----- 0.672 -0.155 ----- RESID 83 (E): -2.685 -0.038 ----- 0.530 -0.192 -0.151 RESID 84 (A): 0.683 0.029 ----- 0.257 0.446 -0.535 RESID 85 (K): -0.677 -0.215 ----- 0.814 0.663 0.813 RESID 86 (K): 1.232 0.027 ----- -0.257 0.068 0.377 RESID 87 (A): -1.201 0.025 ----- -0.488 0.348 -0.700 RESID 88 (D): -2.310 -0.185 ----- -0.631 0.794 0.274 RESID 89 (A): -1.105 -0.255 ----- 0.333 -0.588 -0.393 RESID 90 (E): -1.667 -0.012 ----- -0.704 -1.109 -0.399 RESID 91 (L): 0.471 -0.038 ----- 0.052 -0.227 0.044 RESID 92 (S): 1.982 -0.099 ----- 0.016 -0.227 0.446 RESID 93 (K): -0.014 -0.276 ----- 0.173 -0.104 -0.605 RESID 94 (I): -2.986 -0.129 ----- 1.674 0.030 -1.252 RESID 95 (A): -1.283 -0.340 ----- 0.841 -0.396 0.097 RESID 96 (E): -2.268 -0.098 ----- -0.081 -0.856 -0.098 RESID 97 (D): -1.802 0.075 ----- -1.154 -1.249 -0.491 RESID 98 (D): 2.381 0.033 ----- -0.956 -2.536 -0.109 RESID 99 (S): 1.075 -0.044 ----- 1.146 0.776 0.441 RESID 100 (L): -1.140 0.290 ----- -2.877 2.410 -0.489 RESID 101 (N): 3.589 -0.098 ----- -1.516 -1.140 0.293 RESID 102 (G): -4.905 ----- ----- 2.828 ----- -0.079 RESID 103 (I): -0.788 0.115 ----- 1.441 0.339 -0.675 RESID 104 (Q): 1.402 -0.046 ----- -0.996 -0.039 -0.289 RESID 105 (K): 0.184 -0.389 ----- 1.055 1.663 0.414 RESID 106 (A): ----- -0.182 ----- -3.145 1.405 ----- RESID 107 (Q): -1.496 0.543 ----- -3.743 0.514 0.443 RESID 108 (K): 0.970 -0.034 ----- 0.194 0.721 0.103 RESID 109 (I): -0.212 -0.219 ----- 1.030 1.437 0.287 RESID 110 (Q): -0.054 -0.036 ----- -0.244 -0.105 -0.336 RESID 111 (A): -1.287 -0.147 ----- -0.101 -0.511 -0.438 RESID 112 (I): 2.805 -0.170 ----- -0.097 -0.215 -0.517 RESID 113 (Y): -1.961 -0.207 ----- 0.371 -0.166 -0.130 RESID 114 (K): -1.238 -0.076 ----- 0.467 0.557 -0.214 RESID 115 (T): -6.455 -0.167 ----- 0.809 0.554 0.019 RESID 116 (L): -1.477 0.304 ----- -2.185 0.362 -0.022 RESID 117 (P): ----- 0.048 ----- -0.262 -0.158 ----- RESID 118 (Q): 4.109 -0.316 ----- ----- 0.259 0.182 RESID 119 (S): -3.600 -0.295 ----- -0.010 -0.785 0.200 RESID 120 (V): 0.952 -0.035 ----- 0.707 0.542 -0.609 RESID 121 (K): -0.715 -0.243 ----- 0.921 0.067 -0.294 RESID 122 (D): -0.929 -0.317 ----- -0.453 -1.701 0.174 RESID 123 (E): 0.290 -0.109 ----- 0.754 1.017 -0.595 RESID 124 (L): 0.881 -0.538 ----- 0.570 -0.759 -0.045 RESID 125 (E): -2.490 0.040 ----- -1.310 -0.721 -0.167 RESID 126 (K): 0.945 -0.000 ----- 0.138 -0.254 -0.287 RESID 127 (G): -0.431 ----- ----- 0.157 ----- -0.141 RESID 128 (I): -1.741 -0.224 ----- 2.035 2.712 -0.547 RESID 129 (G): -3.316 ----- ----- -0.233 ----- -0.263 RESID 130 (P): ----- -0.130 ----- -0.248 -1.116 ----- RESID 131 (A): -2.267 -0.381 ----- 0.050 -0.933 -0.100 RESID 132 (V): -4.091 -0.069 ----- -1.145 0.239 -0.465 RESID 133 (P): ----- -0.138 ----- -0.636 -0.519 ----- DATA CS_STAT_INFO N RMS: 2.473 ppm Count: 118 Average Difference: 0.356 +/- 2.458 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 135 Average Difference: 0.051 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.197 ppm Count: 128 Average Difference: 0.103 +/- 1.198 ppm DATA CS_STAT_INFO CB RMS: 1.033 ppm Count: 123 Average Difference: 0.252 +/- 1.007 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 119 Average Difference: 0.127 +/- 0.534 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.560 4.560 4.939 -0.379 RESID 2 (D): CA 53.200 53.200 53.569 -0.369 RESID 2 (D): CB 39.400 39.400 42.816 -3.416 RESID 2 (D): H 8.195 8.195 8.288 -0.093 RESID 3 (T): N 116.354 116.354 114.922 1.432 RESID 3 (T): HA 4.304 4.304 4.532 -0.228 RESID 3 (T): CA 59.975 59.975 60.620 -0.645 RESID 3 (T): CB 69.280 69.280 68.961 0.319 RESID 3 (T): H 7.870 7.870 8.154 -0.284 RESID 4 (P): HA 4.481 4.481 4.650 -0.169 RESID 4 (P): CA 61.363 61.363 61.832 -0.469 RESID 4 (P): CB 29.998 29.998 31.182 -1.184 RESID 8 (P): HA 4.116 4.116 3.736 0.380 RESID 8 (P): CA 65.392 65.392 62.127 3.265 RESID 8 (P): CB 31.976 31.976 31.185 0.791 RESID 9 (F): N 109.414 109.414 124.060 -14.646 RESID 9 (F): HA 4.486 4.486 4.072 0.414 RESID 9 (F): CA 57.754 57.754 60.004 -2.250 RESID 9 (F): CB 37.396 37.396 38.898 -1.502 RESID 9 (F): H 6.203 6.203 8.664 -2.461 RESID 10 (L): N 117.913 117.913 112.900 5.013 RESID 10 (L): HA 4.295 4.295 4.239 0.056 RESID 10 (L): CA 52.749 52.749 53.962 -1.213 RESID 10 (L): CB 42.361 42.361 40.156 2.205 RESID 10 (L): H 6.980 6.980 7.448 -0.468 RESID 11 (A): N 123.765 123.765 122.532 1.233 RESID 11 (A): HA 3.865 3.865 3.900 -0.035 RESID 11 (A): CA 54.417 54.417 53.283 1.134 RESID 11 (A): CB 17.938 17.938 18.518 -0.580 RESID 11 (A): H 6.998 6.998 7.232 -0.234 RESID 12 (G): N 112.408 112.408 108.382 4.026 RESID 12 (G): CA 45.234 45.234 44.675 0.559 RESID 12 (G): H 8.746 8.746 8.137 0.609 RESID 13 (A): N 123.861 123.861 123.341 0.520 RESID 13 (A): HA 4.579 4.579 5.216 -0.637 RESID 13 (A): CA 50.797 50.797 49.874 0.923 RESID 13 (A): CB 18.003 18.003 20.245 -2.242 RESID 13 (A): H 7.904 7.904 7.871 0.033 RESID 14 (P): HA 4.487 4.487 4.651 -0.164 RESID 14 (P): CA 62.432 62.432 62.147 0.285 RESID 14 (P): CB 32.436 32.436 32.554 -0.118 RESID 15 (Q): N 121.929 121.929 120.091 1.838 RESID 15 (Q): HA 3.934 3.934 3.988 -0.054 RESID 15 (Q): CA 59.199 59.199 60.384 -1.185 RESID 15 (Q): CB 28.505 28.505 28.205 0.300 RESID 15 (Q): H 8.878 8.878 8.829 0.049 RESID 16 (D): N 115.696 115.696 118.347 -2.651 RESID 16 (D): HA 4.284 4.284 4.470 -0.186 RESID 16 (D): CA 56.587 56.587 57.231 -0.644 RESID 16 (D): CB 38.294 38.294 40.464 -2.170 RESID 16 (D): H 8.952 8.952 8.651 0.301 RESID 17 (V): N 123.529 123.529 119.850 3.679 RESID 17 (V): HA 3.876 3.876 3.964 -0.088 RESID 17 (V): CA 65.943 65.943 65.862 0.081 RESID 17 (V): CB 31.636 31.636 32.007 -0.371 RESID 17 (V): H 7.339 7.339 7.752 -0.413 RESID 18 (V): N 119.813 119.813 121.653 -1.840 RESID 18 (V): HA 3.311 3.311 3.839 -0.528 RESID 18 (V): CA 67.455 67.455 66.984 0.471 RESID 18 (V): CB 31.677 31.677 30.629 1.048 RESID 18 (V): H 7.319 7.319 8.649 -1.330 RESID 19 (K): N 117.257 117.257 120.723 -3.466 RESID 19 (K): HA 4.031 4.031 4.153 -0.122 RESID 19 (K): CA 59.735 59.735 59.173 0.562 RESID 19 (K): CB 32.444 32.444 31.711 0.733 RESID 19 (K): H 8.527 8.527 8.460 0.067 RESID 20 (A): N 120.943 120.943 121.861 -0.918 RESID 20 (A): HA 3.961 3.961 3.935 0.026 RESID 20 (A): CA 55.018 55.018 54.986 0.032 RESID 20 (A): CB 18.176 18.176 18.028 0.148 RESID 20 (A): H 7.436 7.436 7.510 -0.074 RESID 21 (F): N 121.447 121.447 119.723 1.724 RESID 21 (F): HA 2.814 2.814 4.058 -1.244 RESID 21 (F): CA 60.563 60.563 60.571 -0.007 RESID 21 (F): CB 37.747 37.747 38.806 -1.058 RESID 21 (F): H 7.709 7.709 8.407 -0.698 RESID 22 (F): N 115.993 115.993 119.558 -3.565 RESID 22 (F): HA 3.760 3.760 3.214 0.546 RESID 22 (F): CA 62.463 62.463 61.846 0.617 RESID 22 (F): CB 38.280 38.280 38.490 -0.210 RESID 22 (F): H 7.500 7.500 8.475 -0.975 RESID 23 (E): N 120.666 120.666 119.982 0.684 RESID 23 (E): HA 3.940 3.940 3.921 0.019 RESID 23 (E): CA 58.700 58.700 59.428 -0.728 RESID 23 (E): CB 28.070 28.070 29.627 -1.557 RESID 23 (E): H 8.306 8.306 8.257 0.049 RESID 24 (L): N 124.143 124.143 121.507 2.636 RESID 24 (L): HA 3.725 3.725 3.947 -0.222 RESID 24 (L): CA 58.092 58.092 57.831 0.261 RESID 24 (L): CB 40.996 40.996 41.888 -0.892 RESID 24 (L): H 7.479 7.479 7.822 -0.343 RESID 25 (L): N 116.878 116.878 119.583 -2.705 RESID 25 (L): HA 3.522 3.522 4.160 -0.638 RESID 25 (L): CA 57.826 57.826 57.616 0.210 RESID 25 (L): CB 41.024 41.024 41.250 -0.226 RESID 25 (L): H 7.347 7.347 8.204 -0.857 RESID 26 (K): N 118.460 118.460 114.702 3.758 RESID 26 (K): HA 3.961 3.961 4.045 -0.084 RESID 26 (K): CA 58.700 58.700 58.803 -0.103 RESID 26 (K): CB 32.151 32.151 31.701 0.450 RESID 26 (K): H 7.528 7.528 8.166 -0.638 RESID 27 (K): N 121.136 121.136 119.243 1.893 RESID 27 (K): HA 3.964 3.964 4.152 -0.188 RESID 27 (K): CA 58.842 58.842 58.664 0.178 RESID 27 (K): CB 31.953 31.953 33.049 -1.096 RESID 27 (K): H 8.122 8.122 7.543 0.579 RESID 28 (D): N 116.768 116.768 115.959 0.809 RESID 28 (D): HA 4.622 4.622 4.694 -0.072 RESID 28 (D): CA 52.540 52.540 53.490 -0.950 RESID 28 (D): CB 37.756 37.756 40.400 -2.643 RESID 28 (D): H 7.786 7.786 7.723 0.063 RESID 29 (E): N 119.405 119.405 120.423 -1.018 RESID 29 (E): HA 4.052 4.052 4.035 0.017 RESID 29 (E): CA 59.400 59.400 58.981 0.419 RESID 29 (E): CB 28.547 28.547 29.491 -0.944 RESID 29 (E): H 7.231 7.231 7.863 -0.632 RESID 30 (T): N 105.811 105.811 112.897 -7.086 RESID 30 (T): HA 4.421 4.421 4.295 0.126 RESID 30 (T): CA 61.089 61.089 63.035 -1.946 RESID 30 (T): CB 68.781 68.781 68.983 -0.202 RESID 30 (T): H 7.894 7.894 8.094 -0.200 RESID 31 (K): N 122.194 122.194 121.725 0.469 RESID 31 (K): HA 4.485 4.485 4.342 0.143 RESID 31 (K): CA 56.190 56.190 55.805 0.385 RESID 31 (K): CB 34.060 34.060 32.864 1.196 RESID 31 (K): H 7.650 7.650 7.587 0.063 RESID 32 (T): N 109.072 109.072 113.242 -4.170 RESID 32 (T): HA 4.233 4.233 4.382 -0.149 RESID 32 (T): CA 60.798 60.798 60.547 0.251 RESID 32 (T): CB 70.446 70.446 70.452 -0.006 RESID 32 (T): H 7.787 7.787 7.913 -0.126 RESID 33 (D): N 120.385 120.385 122.191 -1.806 RESID 33 (D): HA 4.594 4.594 4.335 0.259 RESID 33 (D): CA 58.770 58.770 59.047 -0.277 RESID 33 (D): CB 37.192 37.192 39.463 -2.271 RESID 33 (D): H 9.280 9.280 8.954 0.327 RESID 34 (P): HA 4.268 4.268 4.410 -0.142 RESID 34 (P): CA 65.956 65.956 65.547 0.409 RESID 34 (P): CB 31.185 31.185 31.118 0.067 RESID 35 (E): N 116.576 116.576 118.288 -1.712 RESID 35 (E): HA 3.936 3.936 4.036 -0.100 RESID 35 (E): CA 58.500 58.500 59.733 -1.233 RESID 35 (E): CB 29.201 29.201 29.203 -0.002 RESID 35 (E): H 7.019 7.019 8.332 -1.313 RESID 36 (I): N 122.127 122.127 119.822 2.305 RESID 36 (I): HA 3.606 3.606 3.567 0.039 RESID 36 (I): CA 65.649 65.649 65.499 0.150 RESID 36 (I): CB 38.181 38.181 37.892 0.289 RESID 36 (I): H 8.369 8.369 8.463 -0.094 RESID 37 (E): N 117.968 117.968 119.639 -1.671 RESID 37 (E): HA 3.924 3.924 3.300 0.624 RESID 37 (E): CA 59.520 59.520 59.129 0.391 RESID 37 (E): CB 28.326 28.326 28.043 0.283 RESID 37 (E): H 8.353 8.353 8.109 0.244 RESID 38 (K): N 118.828 118.828 119.832 -1.004 RESID 38 (K): HA 4.094 4.094 2.452 1.642 RESID 38 (K): CA 59.700 59.700 58.921 0.779 RESID 38 (K): CB 32.180 32.180 32.005 0.175 RESID 38 (K): H 7.520 7.520 7.612 -0.092 RESID 39 (D): N 120.922 120.922 120.021 0.901 RESID 39 (D): HA 4.447 4.447 4.363 0.084 RESID 39 (D): CA 56.500 56.500 57.787 -1.287 RESID 39 (D): CB 38.908 38.908 40.751 -1.843 RESID 39 (D): H 7.848 7.848 7.606 0.242 RESID 40 (L): N 123.185 123.185 119.493 3.692 RESID 40 (L): HA 4.148 4.148 4.241 -0.093 RESID 40 (L): CA 58.298 58.298 58.658 -0.360 RESID 40 (L): CB 42.370 42.370 41.309 1.061 RESID 40 (L): H 8.976 8.976 8.215 0.761 RESID 41 (D): N 119.246 119.246 118.940 0.306 RESID 41 (D): HA 4.227 4.227 4.236 -0.009 RESID 41 (D): CA 56.998 56.998 57.374 -0.376 RESID 41 (D): CB 39.586 39.586 40.250 -0.664 RESID 41 (D): H 8.611 8.611 8.065 0.546 RESID 42 (A): N 119.387 119.387 122.398 -3.011 RESID 42 (A): HA 4.066 4.066 4.369 -0.303 RESID 42 (A): CA 54.622 54.622 55.045 -0.423 RESID 42 (A): CB 18.006 18.006 18.226 -0.220 RESID 42 (A): H 7.614 7.614 8.089 -0.475 RESID 43 (W): N 120.382 120.382 116.357 4.025 RESID 43 (W): HA 4.227 4.227 4.559 -0.332 RESID 43 (W): CA 61.613 61.613 57.952 3.661 RESID 43 (W): CB 28.230 28.230 29.113 -0.884 RESID 43 (W): H 8.121 8.121 7.572 0.549 RESID 44 (V): N 120.028 120.028 122.646 -2.618 RESID 44 (V): HA 2.863 2.863 2.927 -0.064 RESID 44 (V): CA 65.694 65.694 65.610 0.084 RESID 44 (V): CB 30.825 30.825 30.598 0.227 RESID 44 (V): H 9.040 9.040 7.383 1.657 RESID 45 (D): N 118.438 118.438 118.560 -0.122 RESID 45 (D): HA 4.319 4.319 4.430 -0.111 RESID 45 (D): CA 56.000 56.000 56.487 -0.487 RESID 45 (D): CB 38.500 38.500 40.944 -2.444 RESID 45 (D): H 7.485 7.485 8.416 -0.931 RESID 46 (T): N 110.299 110.299 113.029 -2.730 RESID 46 (T): HA 4.180 4.180 4.328 -0.148 RESID 46 (T): CA 63.252 63.252 63.115 0.137 RESID 46 (T): CB 70.112 70.112 69.329 0.783 RESID 46 (T): H 7.580 7.580 7.734 -0.154 RESID 47 (L): N 120.158 120.158 122.045 -1.887 RESID 47 (L): HA 3.838 3.838 4.224 -0.386 RESID 47 (L): CA 55.604 55.604 56.412 -0.808 RESID 47 (L): CB 43.115 43.115 42.617 0.499 RESID 47 (L): H 7.022 7.022 7.715 -0.693 RESID 48 (G): N 104.927 104.927 106.043 -1.116 RESID 48 (G): CA 44.500 44.500 44.557 -0.057 RESID 48 (G): H 7.667 7.667 8.017 -0.350 RESID 49 (G): N 108.141 108.141 111.993 -3.852 RESID 49 (G): CA 46.819 46.819 45.355 1.464 RESID 49 (G): H 8.533 8.533 7.717 0.816 RESID 50 (D): N 122.133 122.133 120.584 1.549 RESID 50 (D): HA 4.821 4.821 4.136 0.685 RESID 50 (D): CA 52.962 52.962 56.170 -3.208 RESID 50 (D): CB 39.400 39.400 40.592 -1.192 RESID 50 (D): H 8.335 8.335 8.576 -0.241 RESID 51 (Y): N 116.727 116.727 120.232 -3.505 RESID 51 (Y): HA 4.026 4.026 4.080 -0.054 RESID 51 (Y): CA 62.982 62.982 58.385 4.597 RESID 51 (Y): CB 38.425 38.425 36.518 1.907 RESID 51 (Y): H 7.307 7.307 7.277 0.030 RESID 52 (K): N 119.945 119.945 119.509 0.436 RESID 52 (K): HA 3.881 3.881 3.958 -0.077 RESID 52 (K): CA 60.138 60.138 59.622 0.516 RESID 52 (K): CB 32.016 32.016 31.740 0.276 RESID 52 (K): H 8.370 8.370 7.946 0.424 RESID 53 (A): N 121.977 121.977 122.432 -0.455 RESID 53 (A): HA 4.098 4.098 4.097 0.001 RESID 53 (A): CA 55.203 55.203 55.032 0.171 RESID 53 (A): CB 17.795 17.795 18.254 -0.459 RESID 53 (A): H 7.913 7.913 7.889 0.024 RESID 54 (K): N 117.600 117.600 119.827 -2.227 RESID 54 (K): HA 4.075 4.075 3.993 0.082 RESID 54 (K): CA 59.428 59.428 59.695 -0.267 RESID 54 (K): CB 33.451 33.451 32.013 1.438 RESID 54 (K): H 7.963 7.963 7.705 0.258 RESID 55 (F): N 123.083 123.083 120.268 2.815 RESID 55 (F): HA 3.917 3.917 4.721 -0.804 RESID 55 (F): CA 60.008 60.008 61.326 -1.318 RESID 55 (F): CB 39.665 39.665 39.252 0.413 RESID 55 (F): H 8.967 8.967 8.323 0.644 RESID 56 (E): N 118.603 118.603 118.407 0.196 RESID 56 (E): HA 3.705 3.705 4.055 -0.350 RESID 56 (E): CA 58.898 58.898 59.790 -0.892 RESID 56 (E): CB 27.915 27.915 29.461 -1.546 RESID 56 (E): H 8.514 8.514 8.345 0.169 RESID 57 (T): N 117.055 117.055 116.293 0.762 RESID 57 (T): HA 3.803 3.803 4.060 -0.257 RESID 57 (T): CA 66.912 66.912 65.698 1.214 RESID 57 (T): CB 68.800 68.800 68.900 -0.100 RESID 57 (T): H 7.997 7.997 8.087 -0.090 RESID 58 (F): N 123.608 123.608 124.146 -0.538 RESID 58 (F): HA 4.310 4.310 4.185 0.125 RESID 58 (F): CA 60.800 60.800 60.237 0.563 RESID 58 (F): CB 38.994 38.994 38.508 0.485 RESID 58 (F): H 7.898 7.898 8.900 -1.002 RESID 59 (K): N 119.410 119.410 119.425 -0.015 RESID 59 (K): HA 3.411 3.411 2.994 0.417 RESID 59 (K): CA 59.959 59.959 59.677 0.282 RESID 59 (K): CB 31.609 31.609 32.109 -0.500 RESID 59 (K): H 8.337 8.337 8.008 0.329 RESID 60 (K): N 119.497 119.497 118.119 1.378 RESID 60 (K): HA 3.837 3.837 3.947 -0.110 RESID 60 (K): CA 59.698 59.698 59.186 0.512 RESID 60 (K): CB 32.297 32.297 32.136 0.161 RESID 60 (K): H 7.612 7.612 7.327 0.285 RESID 61 (E): N 120.540 120.540 120.217 0.323 RESID 61 (E): HA 3.998 3.998 4.010 -0.012 RESID 61 (E): CA 58.700 58.700 59.601 -0.901 RESID 61 (E): CB 28.053 28.053 29.574 -1.521 RESID 61 (E): H 8.071 8.071 8.188 -0.117 RESID 62 (M): N 121.290 121.290 119.632 1.658 RESID 62 (M): HA 4.097 4.097 4.088 0.009 RESID 62 (M): CA 57.200 57.200 58.288 -1.088 RESID 62 (M): CB 31.803 31.803 32.359 -0.556 RESID 62 (M): H 8.133 8.133 8.426 -0.293 RESID 63 (K): N 120.378 120.378 118.904 1.474 RESID 63 (K): HA 3.945 3.945 3.998 -0.053 RESID 63 (K): CA 59.000 59.000 59.773 -0.773 RESID 63 (K): CB 32.010 32.010 32.096 -0.086 RESID 63 (K): H 7.842 7.842 8.011 -0.169 RESID 64 (A): N 122.025 122.025 122.547 -0.522 RESID 64 (A): HA 4.140 4.140 4.029 0.111 RESID 64 (A): CA 54.860 54.860 55.195 -0.335 RESID 64 (A): CB 17.803 17.803 18.324 -0.521 RESID 64 (A): H 7.664 7.664 8.267 -0.603 RESID 65 (K): N 119.948 119.948 119.290 0.658 RESID 65 (K): HA 3.999 3.999 3.953 0.046 RESID 65 (K): CA 58.722 58.722 60.123 -1.401 RESID 65 (K): CB 31.998 31.998 32.441 -0.443 RESID 65 (K): H 7.982 7.982 8.198 -0.216 RESID 66 (E): N 118.632 118.632 119.116 -0.484 RESID 66 (E): HA 4.034 4.034 4.007 0.027 RESID 66 (E): CA 58.922 58.922 59.591 -0.669 RESID 66 (E): CB 27.846 27.846 29.757 -1.911 RESID 66 (E): H 8.261 8.261 8.471 -0.210 RESID 67 (A): HA 4.181 4.181 3.993 0.188 RESID 67 (A): CA 54.887 54.887 55.379 -0.492 RESID 67 (A): CB 17.858 17.858 18.207 -0.349 RESID 68 (E): N 119.398 119.398 119.565 -0.167 RESID 68 (E): HA 3.911 3.911 4.024 -0.113 RESID 68 (E): CA 58.632 58.632 59.364 -0.732 RESID 68 (E): CB 28.262 28.262 29.694 -1.432 RESID 68 (E): H 7.829 7.829 7.921 -0.092 RESID 69 (L): N 119.871 119.871 120.192 -0.321 RESID 69 (L): HA 4.038 4.038 3.900 0.138 RESID 69 (L): CA 58.087 58.087 57.941 0.146 RESID 69 (L): CB 41.580 41.580 41.825 -0.245 RESID 69 (L): H 8.428 8.428 8.366 0.062 RESID 70 (A): N 122.464 122.464 121.495 0.969 RESID 70 (A): HA 4.160 4.160 4.113 0.047 RESID 70 (A): CA 54.831 54.831 55.112 -0.281 RESID 70 (A): CB 18.000 18.000 18.410 -0.410 RESID 70 (A): H 8.091 8.091 8.621 -0.530 RESID 71 (K): N 119.708 119.708 120.239 -0.531 RESID 71 (K): HA 4.087 4.087 4.015 0.072 RESID 71 (K): CA 58.836 58.836 59.603 -0.767 RESID 71 (K): CB 31.610 31.610 32.584 -0.974 RESID 71 (K): H 7.674 7.674 8.325 -0.651 RESID 72 (A): N 122.287 122.287 120.939 1.348 RESID 72 (A): HA 4.131 4.131 3.997 0.134 RESID 72 (A): CA 54.745 54.745 55.140 -0.395 RESID 72 (A): CB 17.735 17.735 17.988 -0.254 RESID 72 (A): H 7.902 7.902 7.992 -0.090 RESID 73 (H): N 118.207 118.207 118.056 0.151 RESID 73 (H): HA 4.393 4.393 4.125 0.268 RESID 73 (H): CA 58.011 58.011 60.289 -2.278 RESID 73 (H): CB 28.480 28.480 29.782 -1.302 RESID 73 (H): H 8.458 8.458 8.356 0.102 RESID 74 (E): N 119.264 119.264 119.659 -0.395 RESID 74 (E): HA 3.906 3.906 3.867 0.039 RESID 74 (E): CA 58.828 58.828 59.830 -1.002 RESID 74 (E): CB 27.939 27.939 29.575 -1.636 RESID 74 (E): H 8.226 8.226 8.652 -0.426 RESID 75 (E): N 122.303 122.303 118.901 3.402 RESID 75 (E): HA 4.083 4.083 4.032 0.051 RESID 75 (E): CA 58.251 58.251 59.353 -1.102 RESID 75 (E): CB 28.219 28.219 29.532 -1.313 RESID 75 (E): H 7.919 7.919 8.094 -0.175 RESID 76 (A): N 121.624 121.624 121.250 0.374 RESID 76 (A): HA 3.997 3.997 4.109 -0.112 RESID 76 (A): CA 54.697 54.697 54.773 -0.076 RESID 76 (A): CB 17.587 17.587 18.679 -1.092 RESID 76 (A): H 7.671 7.671 7.880 -0.209 RESID 77 (V): N 119.173 119.173 118.881 0.292 RESID 77 (V): HA 3.804 3.804 3.745 0.059 RESID 77 (V): CA 64.432 64.432 65.118 -0.686 RESID 77 (V): CB 32.372 32.372 31.006 1.366 RESID 77 (V): H 8.045 8.045 8.452 -0.407 RESID 78 (A): N 126.902 126.902 122.526 4.376 RESID 78 (A): HA 4.044 4.044 4.056 -0.012 RESID 78 (A): CA 54.153 54.153 54.908 -0.755 RESID 78 (A): CB 18.323 18.323 18.499 -0.176 RESID 78 (A): H 8.138 8.138 7.989 0.149 RESID 79 (K): N 114.908 114.908 116.171 -1.263 RESID 79 (K): HA 4.313 4.313 4.321 -0.008 RESID 79 (K): CA 55.600 55.600 56.609 -1.010 RESID 79 (K): CB 32.718 32.718 32.444 0.274 RESID 79 (K): H 7.198 7.198 7.764 -0.566 RESID 80 (M): N 120.096 120.096 121.208 -1.112 RESID 80 (M): HA 4.418 4.418 4.618 -0.200 RESID 80 (M): CA 56.500 56.500 54.669 1.831 RESID 80 (M): CB 33.887 33.887 33.306 0.581 RESID 80 (M): H 7.541 7.541 7.796 -0.255 RESID 81 (T): N 113.534 113.534 112.541 0.993 RESID 81 (T): HA 4.346 4.346 4.418 -0.072 RESID 81 (T): CA 61.327 61.327 61.230 0.097 RESID 81 (T): CB 68.579 68.579 67.936 0.643 RESID 81 (T): H 9.290 9.290 8.107 1.183 RESID 82 (P): HA 4.052 4.052 4.273 -0.221 RESID 82 (P): CA 65.940 65.940 65.358 0.582 RESID 82 (P): CB 31.828 31.828 32.027 -0.199 RESID 83 (E): N 116.084 116.084 119.623 -3.539 RESID 83 (E): HA 3.967 3.967 4.119 -0.152 RESID 83 (E): CA 59.600 59.600 59.162 0.438 RESID 83 (E): CB 28.316 28.316 28.364 -0.048 RESID 83 (E): H 8.662 8.662 8.891 -0.229 RESID 84 (A): N 124.175 124.175 122.628 1.547 RESID 84 (A): HA 4.057 4.057 4.049 0.008 RESID 84 (A): CA 55.000 55.000 54.944 0.056 RESID 84 (A): CB 18.595 18.595 18.150 0.445 RESID 84 (A): H 7.695 7.695 8.263 -0.568 RESID 85 (K): N 118.796 118.796 118.424 0.372 RESID 85 (K): HA 3.760 3.760 3.978 -0.218 RESID 85 (K): CA 60.277 60.277 59.347 0.930 RESID 85 (K): CB 32.764 32.764 32.068 0.696 RESID 85 (K): H 8.529 8.529 7.713 0.816 RESID 86 (K): N 119.995 119.995 118.349 1.646 RESID 86 (K): HA 4.003 4.003 4.053 -0.050 RESID 86 (K): CA 59.200 59.200 59.600 -0.400 RESID 86 (K): CB 32.356 32.356 32.239 0.117 RESID 86 (K): H 7.835 7.835 7.610 0.225 RESID 87 (A): N 121.918 121.918 122.569 -0.651 RESID 87 (A): HA 4.089 4.089 4.084 0.005 RESID 87 (A): CA 54.663 54.663 55.313 -0.650 RESID 87 (A): CB 18.759 18.759 18.231 0.528 RESID 87 (A): H 7.564 7.564 8.134 -0.570 RESID 88 (D): N 116.921 116.921 118.961 -2.040 RESID 88 (D): HA 4.187 4.187 4.368 -0.181 RESID 88 (D): CA 57.581 57.581 58.180 -0.599 RESID 88 (D): CB 41.453 41.453 40.638 0.815 RESID 88 (D): H 8.819 8.819 8.499 0.320 RESID 89 (A): N 122.006 122.006 123.583 -1.577 RESID 89 (A): HA 4.066 4.066 4.380 -0.314 RESID 89 (A): CA 55.187 55.187 54.939 0.248 RESID 89 (A): CB 17.760 17.760 18.494 -0.734 RESID 89 (A): H 7.993 7.993 8.216 -0.223 RESID 90 (E): N 118.271 118.271 119.180 -0.909 RESID 90 (E): HA 4.009 4.009 4.071 -0.062 RESID 90 (E): CA 58.693 58.693 59.519 -0.826 RESID 90 (E): CB 28.499 28.499 29.395 -0.896 RESID 90 (E): H 7.748 7.748 7.938 -0.190 RESID 91 (L): N 120.597 120.597 119.889 0.708 RESID 91 (L): HA 3.963 3.963 4.136 -0.173 RESID 91 (L): CA 58.115 58.115 57.949 0.166 RESID 91 (L): CB 41.618 41.618 41.014 0.605 RESID 91 (L): H 8.433 8.433 8.480 -0.047 RESID 92 (S): N 115.986 115.986 114.891 1.095 RESID 92 (S): HA 4.029 4.029 4.226 -0.197 RESID 92 (S): CA 61.657 61.657 61.943 -0.286 RESID 92 (S): CB 62.726 62.726 63.098 -0.372 RESID 92 (S): H 8.553 8.553 8.483 0.070 RESID 93 (K): N 120.638 120.638 120.747 -0.109 RESID 93 (K): HA 3.854 3.854 4.203 -0.349 RESID 93 (K): CA 59.000 59.000 58.698 0.302 RESID 93 (K): CB 32.243 32.243 31.856 0.387 RESID 93 (K): H 7.466 7.466 8.004 -0.538 RESID 94 (I): N 118.236 118.236 121.072 -2.836 RESID 94 (I): HA 3.733 3.733 3.956 -0.223 RESID 94 (I): CA 63.836 63.836 63.105 0.731 RESID 94 (I): CB 38.142 38.142 38.081 0.061 RESID 94 (I): H 7.157 7.157 8.245 -1.088 RESID 95 (A): N 119.817 119.817 121.981 -2.164 RESID 95 (A): HA 3.812 3.812 4.314 -0.502 RESID 95 (A): CA 55.322 55.322 54.563 0.759 RESID 95 (A): CB 18.397 18.397 18.502 -0.105 RESID 95 (A): H 7.829 7.829 8.017 -0.188 RESID 96 (E): N 113.237 113.237 113.653 -0.416 RESID 96 (E): HA 4.269 4.269 4.369 -0.100 RESID 96 (E): CA 54.700 54.700 57.071 -2.371 RESID 96 (E): CB 28.568 28.568 30.697 -2.129 RESID 96 (E): H 7.550 7.550 7.838 -0.288 RESID 97 (D): N 120.540 120.540 120.194 0.346 RESID 97 (D): HA 4.432 4.432 4.877 -0.445 RESID 97 (D): CA 54.130 54.130 54.075 0.055 RESID 97 (D): CB 39.731 39.731 42.555 -2.824 RESID 97 (D): H 7.272 7.272 7.863 -0.591 RESID 98 (D): N 125.783 125.783 121.684 4.099 RESID 98 (D): HA 4.657 4.657 4.474 0.183 RESID 98 (D): CA 54.640 54.640 55.383 -0.743 RESID 98 (D): CB 39.220 39.220 40.290 -1.070 RESID 98 (D): H 8.542 8.542 8.695 -0.153 RESID 99 (S): N 115.044 115.044 115.031 0.013 RESID 99 (S): HA 4.401 4.401 4.398 0.003 RESID 99 (S): CA 59.404 59.404 58.674 0.730 RESID 99 (S): CB 64.033 64.033 63.499 0.533 RESID 99 (S): H 8.799 8.799 8.082 0.717 RESID 100 (L): N 121.409 121.409 122.087 -0.678 RESID 100 (L): HA 4.652 4.652 4.217 0.435 RESID 100 (L): CA 52.837 52.837 54.734 -1.897 RESID 100 (L): CB 45.132 45.132 42.651 2.482 RESID 100 (L): H 7.105 7.105 7.363 -0.258 RESID 101 (N): N 121.800 121.800 118.743 3.057 RESID 101 (N): HA 4.701 4.701 4.700 0.001 RESID 101 (N): CA 51.205 51.205 52.817 -1.612 RESID 101 (N): CB 38.435 38.435 38.835 -0.400 RESID 101 (N): H 8.632 8.632 8.215 0.417 RESID 102 (G): N 105.125 105.125 107.287 -2.162 RESID 102 (G): CA 48.004 48.004 44.963 3.041 RESID 102 (G): H 8.687 8.687 8.739 -0.052 RESID 103 (I): N 123.494 123.494 123.058 0.436 RESID 103 (I): HA 3.824 3.824 3.823 0.001 RESID 103 (I): CA 64.189 64.189 62.396 1.793 RESID 103 (I): CB 38.158 38.158 37.757 0.401 RESID 103 (I): H 7.677 7.677 8.013 -0.336 RESID 104 (Q): N 120.535 120.535 118.545 1.990 RESID 104 (Q): HA 4.018 4.018 3.897 0.121 RESID 104 (Q): CA 58.376 58.376 59.581 -1.205 RESID 104 (Q): CB 28.031 28.031 28.286 -0.255 RESID 104 (Q): H 8.428 8.428 8.698 -0.270 RESID 105 (K): N 118.211 118.211 120.094 -1.883 RESID 105 (K): HA 3.615 3.615 4.028 -0.413 RESID 105 (K): CA 60.525 60.525 58.844 1.681 RESID 105 (K): CB 33.527 33.527 31.813 1.714 RESID 105 (K): H 8.563 8.563 7.505 1.058 RESID 106 (A): HA 3.940 3.940 4.025 -0.085 RESID 106 (A): CA 51.537 51.537 55.029 -3.492 RESID 106 (A): CB 19.300 19.300 17.905 1.395 RESID 107 (Q): N 117.717 117.717 117.875 -0.158 RESID 107 (Q): HA 4.556 4.556 3.974 0.582 RESID 107 (Q): CA 55.000 55.000 58.896 -3.896 RESID 107 (Q): CB 28.769 28.769 28.279 0.490 RESID 107 (Q): H 8.666 8.666 8.666 0.000 RESID 108 (K): N 120.998 120.998 120.392 0.606 RESID 108 (K): HA 3.994 3.994 4.007 -0.013 RESID 108 (K): CA 59.519 59.519 59.629 -0.110 RESID 108 (K): CB 32.635 32.635 32.111 0.524 RESID 108 (K): H 8.065 8.065 7.851 0.214 RESID 109 (I): N 120.913 120.913 119.333 1.580 RESID 109 (I): HA 3.493 3.493 3.701 -0.208 RESID 109 (I): CA 65.669 65.669 63.912 1.757 RESID 109 (I): CB 38.153 38.153 36.582 1.571 RESID 109 (I): H 8.560 8.560 8.139 0.421 RESID 110 (Q): N 118.820 118.820 119.053 -0.233 RESID 110 (Q): HA 3.993 3.993 4.012 -0.019 RESID 110 (Q): CA 58.900 58.900 59.263 -0.363 RESID 110 (Q): CB 28.128 28.128 28.550 -0.422 RESID 110 (Q): H 8.130 8.130 8.277 -0.147 RESID 111 (A): N 120.358 120.358 122.855 -2.497 RESID 111 (A): HA 4.031 4.031 4.147 -0.116 RESID 111 (A): CA 54.800 54.800 55.233 -0.433 RESID 111 (A): CB 17.970 17.970 18.452 -0.482 RESID 111 (A): H 7.655 7.655 8.335 -0.680 RESID 112 (I): N 117.936 117.936 115.876 2.060 RESID 112 (I): HA 3.730 3.730 3.897 -0.167 RESID 112 (I): CA 63.853 63.853 64.155 -0.302 RESID 112 (I): CB 38.161 38.161 37.619 0.542 RESID 112 (I): H 7.486 7.486 8.225 -0.739 RESID 113 (Y): N 121.429 121.429 122.076 -0.647 RESID 113 (Y): HA 3.887 3.887 4.105 -0.218 RESID 113 (Y): CA 62.354 62.354 61.909 0.445 RESID 113 (Y): CB 38.513 38.513 38.621 -0.108 RESID 113 (Y): H 8.601 8.601 8.499 0.102 RESID 114 (K): N 115.456 115.456 116.131 -0.675 RESID 114 (K): HA 4.048 4.048 4.012 0.036 RESID 114 (K): CA 58.800 58.800 58.857 -0.057 RESID 114 (K): CB 32.601 32.601 32.064 0.537 RESID 114 (K): H 7.882 7.882 8.173 -0.291 RESID 115 (T): N 106.935 106.935 115.014 -8.079 RESID 115 (T): HA 4.338 4.338 4.053 0.285 RESID 115 (T): CA 61.624 61.624 65.112 -3.488 RESID 115 (T): CB 70.127 70.127 69.201 0.926 RESID 115 (T): H 7.450 7.450 7.402 0.048 RESID 116 (L): N 123.049 123.049 123.125 -0.076 RESID 116 (L): HA 4.498 4.498 4.240 0.258 RESID 116 (L): CA 52.733 52.733 53.843 -1.110 RESID 116 (L): CB 41.762 41.762 41.577 0.185 RESID 116 (L): H 7.238 7.238 7.358 -0.120 RESID 117 (P): HA 4.482 4.482 4.427 0.055 RESID 117 (P): CA 62.190 62.190 62.392 -0.202 RESID 117 (P): CB 32.454 32.454 32.737 -0.283 RESID 118 (Q): N 124.699 124.699 120.695 4.004 RESID 118 (Q): HA 3.599 3.599 3.973 -0.374 RESID 118 (Q): CB 28.200 28.200 28.227 -0.027 RESID 118 (Q): H 8.997 8.997 8.886 0.111 RESID 119 (S): N 112.132 112.132 115.752 -3.620 RESID 119 (S): HA 3.870 3.870 4.185 -0.315 RESID 119 (S): CA 61.300 61.300 61.252 0.048 RESID 119 (S): CB 61.791 61.791 62.644 -0.853 RESID 119 (S): H 8.756 8.756 8.501 0.255 RESID 120 (V): N 123.339 123.339 122.408 0.931 RESID 120 (V): HA 3.823 3.823 3.890 -0.067 RESID 120 (V): CA 65.403 65.403 65.181 0.221 RESID 120 (V): CB 31.735 31.735 31.469 0.266 RESID 120 (V): H 6.866 6.866 7.509 -0.643 RESID 121 (K): N 120.053 120.053 120.155 -0.102 RESID 121 (K): HA 3.655 3.655 3.769 -0.114 RESID 121 (K): CA 61.064 61.064 60.533 0.530 RESID 121 (K): CB 31.951 31.951 31.892 0.059 RESID 121 (K): H 7.805 7.805 7.816 -0.011 RESID 122 (D): N 117.269 117.269 119.099 -1.830 RESID 122 (D): HA 4.295 4.295 4.374 -0.079 RESID 122 (D): CA 56.694 56.694 57.648 -0.954 RESID 122 (D): CB 39.047 39.047 41.009 -1.962 RESID 122 (D): H 8.520 8.520 8.215 0.305 RESID 123 (E): N 119.790 119.790 119.093 0.697 RESID 123 (E): HA 3.988 3.988 4.113 -0.125 RESID 123 (E): CA 59.663 59.663 58.975 0.688 RESID 123 (E): CB 30.790 30.790 29.785 1.004 RESID 123 (E): H 7.499 7.499 8.089 -0.590 RESID 124 (L): N 118.211 118.211 117.924 0.287 RESID 124 (L): HA 3.993 3.993 4.513 -0.520 RESID 124 (L): CA 57.210 57.210 56.561 0.649 RESID 124 (L): CB 41.597 41.597 42.411 -0.814 RESID 124 (L): H 8.020 8.020 7.987 0.033 RESID 125 (E): N 117.899 117.899 121.541 -3.642 RESID 125 (E): HA 4.018 4.018 4.110 -0.092 RESID 125 (E): CA 57.727 57.727 59.507 -1.780 RESID 125 (E): CB 28.412 28.412 29.580 -1.168 RESID 125 (E): H 8.060 8.060 8.648 -0.588 RESID 126 (K): N 118.123 118.123 117.255 0.868 RESID 126 (K): HA 4.101 4.101 4.444 -0.343 RESID 126 (K): CA 57.453 57.453 55.562 1.891 RESID 126 (K): CB 32.551 32.551 33.310 -0.759 RESID 126 (K): H 7.657 7.657 7.746 -0.089 RESID 127 (G): N 106.728 106.728 109.940 -3.212 RESID 127 (G): CA 45.447 45.447 44.889 0.558 RESID 127 (G): H 7.880 7.880 7.800 0.080 RESID 128 (I): N 117.946 117.946 120.999 -3.053 RESID 128 (I): HA 4.106 4.106 4.394 -0.288 RESID 128 (I): CA 61.075 61.075 59.802 1.273 RESID 128 (I): CB 38.968 38.968 37.167 1.801 RESID 128 (I): H 7.816 7.816 7.653 0.163 RESID 129 (G): N 111.473 111.473 113.484 -2.011 RESID 129 (G): CA 44.442 44.442 44.712 -0.270 RESID 129 (G): H 7.950 7.950 8.455 -0.505 RESID 130 (P): HA 4.283 4.283 4.412 -0.129 RESID 130 (P): CA 62.850 62.850 62.455 0.395 RESID 130 (P): CB 31.610 31.610 32.845 -1.235 RESID 131 (A): N 123.923 123.923 124.886 -0.963 RESID 131 (A): HA 4.163 4.163 4.648 -0.485 RESID 131 (A): CA 52.313 52.313 52.297 0.016 RESID 131 (A): CB 19.000 19.000 19.768 -0.768 RESID 131 (A): H 8.198 8.198 8.377 -0.179 RESID 132 (V): N 119.517 119.517 123.725 -4.208 RESID 132 (V): HA 4.269 4.269 4.420 -0.151 RESID 132 (V): CA 59.423 59.423 60.168 -0.745 RESID 132 (V): CB 32.560 32.560 33.491 -0.931 RESID 132 (V): H 7.825 7.825 8.065 -0.240 RESID 133 (P): HA 4.275 4.275 4.640 -0.365 RESID 133 (P): CA 63.262 63.262 62.520 0.742 RESID 133 (P): CB 31.829 31.829 32.140 -0.311 N HA C CA CB H RESID 3 (T): 1.432 -0.228 ----- -0.645 0.319 -0.284 RESID 4 (P): ----- -0.169 ----- -0.469 -1.184 ----- RESID 8 (P): ----- 0.380 ----- 3.265 0.791 ----- RESID 9 (F): -14.646 0.414 ----- -2.250 -1.502 -2.461 RESID 10 (L): 5.013 0.056 ----- -1.213 2.205 -0.468 RESID 11 (A): 1.233 -0.035 ----- 1.134 -0.580 -0.234 RESID 12 (G): 4.026 ----- ----- 0.559 ----- 0.609 RESID 13 (A): 0.520 -0.637 ----- 0.923 -2.242 0.033 RESID 14 (P): ----- -0.164 ----- 0.285 -0.118 ----- RESID 15 (Q): 1.838 -0.054 ----- -1.185 0.300 0.049 RESID 16 (D): -2.651 -0.186 ----- -0.644 -2.170 0.301 RESID 17 (V): 3.679 -0.088 ----- 0.081 -0.371 -0.413 RESID 18 (V): -1.840 -0.528 ----- 0.471 1.048 -1.330 RESID 19 (K): -3.466 -0.122 ----- 0.562 0.733 0.067 RESID 20 (A): -0.918 0.026 ----- 0.032 0.148 -0.074 RESID 21 (F): 1.724 -1.244 ----- -0.007 -1.058 -0.698 RESID 22 (F): -3.565 0.546 ----- 0.617 -0.210 -0.975 RESID 23 (E): 0.684 0.019 ----- -0.728 -1.557 0.049 RESID 24 (L): 2.636 -0.222 ----- 0.261 -0.892 -0.343 RESID 25 (L): -2.705 -0.638 ----- 0.210 -0.226 -0.857 RESID 26 (K): 3.758 -0.084 ----- -0.103 0.450 -0.638 RESID 27 (K): 1.893 -0.188 ----- 0.178 -1.096 0.579 RESID 28 (D): 0.809 -0.072 ----- -0.950 -2.643 0.063 RESID 29 (E): -1.018 0.017 ----- 0.419 -0.944 -0.632 RESID 30 (T): -7.086 0.126 ----- -1.946 -0.202 -0.200 RESID 31 (K): 0.469 0.143 ----- 0.385 1.196 0.063 RESID 32 (T): -4.170 -0.149 ----- 0.251 -0.006 -0.126 RESID 33 (D): -1.806 0.259 ----- -0.277 -2.271 0.327 RESID 34 (P): ----- -0.142 ----- 0.409 0.067 ----- RESID 35 (E): -1.712 -0.100 ----- -1.233 -0.002 -1.313 RESID 36 (I): 2.305 0.039 ----- 0.150 0.289 -0.094 RESID 37 (E): -1.671 0.624 ----- 0.391 0.283 0.244 RESID 38 (K): -1.004 1.642 ----- 0.779 0.175 -0.092 RESID 39 (D): 0.901 0.084 ----- -1.287 -1.843 0.242 RESID 40 (L): 3.692 -0.093 ----- -0.360 1.061 0.761 RESID 41 (D): 0.306 -0.009 ----- -0.376 -0.664 0.546 RESID 42 (A): -3.011 -0.303 ----- -0.423 -0.220 -0.475 RESID 43 (W): 4.025 -0.332 ----- 3.661 -0.884 0.549 RESID 44 (V): -2.618 -0.064 ----- 0.084 0.227 1.657 RESID 45 (D): -0.122 -0.111 ----- -0.487 -2.444 -0.931 RESID 46 (T): -2.730 -0.148 ----- 0.137 0.783 -0.154 RESID 47 (L): -1.887 -0.386 ----- -0.808 0.499 -0.693 RESID 48 (G): -1.116 ----- ----- -0.057 ----- -0.350 RESID 49 (G): -3.852 ----- ----- 1.464 ----- 0.816 RESID 50 (D): 1.549 0.685 ----- -3.208 -1.192 -0.241 RESID 51 (Y): -3.505 -0.054 ----- 4.597 1.907 0.030 RESID 52 (K): 0.436 -0.077 ----- 0.516 0.276 0.424 RESID 53 (A): -0.455 0.001 ----- 0.171 -0.459 0.024 RESID 54 (K): -2.227 0.082 ----- -0.267 1.438 0.258 RESID 55 (F): 2.815 -0.804 ----- -1.318 0.413 0.644 RESID 56 (E): 0.196 -0.350 ----- -0.892 -1.546 0.169 RESID 57 (T): 0.762 -0.257 ----- 1.214 -0.100 -0.090 RESID 58 (F): -0.538 0.125 ----- 0.563 0.485 -1.002 RESID 59 (K): -0.015 0.417 ----- 0.282 -0.500 0.329 RESID 60 (K): 1.378 -0.110 ----- 0.512 0.161 0.285 RESID 61 (E): 0.323 -0.012 ----- -0.901 -1.521 -0.117 RESID 62 (M): 1.658 0.009 ----- -1.088 -0.556 -0.293 RESID 63 (K): 1.474 -0.053 ----- -0.773 -0.086 -0.169 RESID 64 (A): -0.522 0.111 ----- -0.335 -0.521 -0.603 RESID 65 (K): 0.658 0.046 ----- -1.401 -0.443 -0.216 RESID 66 (E): -0.484 0.027 ----- -0.669 -1.911 -0.210 RESID 67 (A): ----- 0.188 ----- -0.492 -0.349 ----- RESID 68 (E): -0.167 -0.113 ----- -0.732 -1.432 -0.092 RESID 69 (L): -0.321 0.138 ----- 0.146 -0.245 0.062 RESID 70 (A): 0.969 0.047 ----- -0.281 -0.410 -0.530 RESID 71 (K): -0.531 0.072 ----- -0.767 -0.974 -0.651 RESID 72 (A): 1.348 0.134 ----- -0.395 -0.254 -0.090 RESID 73 (H): 0.151 0.268 ----- -2.278 -1.302 0.102 RESID 74 (E): -0.395 0.039 ----- -1.002 -1.636 -0.426 RESID 75 (E): 3.402 0.051 ----- -1.102 -1.313 -0.175 RESID 76 (A): 0.374 -0.112 ----- -0.076 -1.092 -0.209 RESID 77 (V): 0.292 0.059 ----- -0.686 1.366 -0.407 RESID 78 (A): 4.376 -0.012 ----- -0.755 -0.176 0.149 RESID 79 (K): -1.263 -0.008 ----- -1.010 0.274 -0.566 RESID 80 (M): -1.112 -0.200 ----- 1.831 0.581 -0.255 RESID 81 (T): 0.993 -0.072 ----- 0.097 0.643 1.183 RESID 82 (P): ----- -0.221 ----- 0.582 -0.199 ----- RESID 83 (E): -3.539 -0.152 ----- 0.438 -0.048 -0.229 RESID 84 (A): 1.547 0.008 ----- 0.056 0.445 -0.568 RESID 85 (K): 0.372 -0.218 ----- 0.930 0.696 0.816 RESID 86 (K): 1.646 -0.050 ----- -0.400 0.117 0.225 RESID 87 (A): -0.651 0.005 ----- -0.650 0.528 -0.570 RESID 88 (D): -2.040 -0.181 ----- -0.599 0.815 0.320 RESID 89 (A): -1.577 -0.314 ----- 0.248 -0.734 -0.223 RESID 90 (E): -0.909 -0.062 ----- -0.826 -0.896 -0.190 RESID 91 (L): 0.708 -0.173 ----- 0.166 0.605 -0.047 RESID 92 (S): 1.095 -0.197 ----- -0.286 -0.372 0.070 RESID 93 (K): -0.109 -0.349 ----- 0.302 0.387 -0.538 RESID 94 (I): -2.836 -0.223 ----- 0.731 0.061 -1.088 RESID 95 (A): -2.164 -0.502 ----- 0.759 -0.105 -0.188 RESID 96 (E): -0.416 -0.100 ----- -2.371 -2.129 -0.288 RESID 97 (D): 0.346 -0.445 ----- 0.055 -2.824 -0.591 RESID 98 (D): 4.099 0.183 ----- -0.743 -1.070 -0.153 RESID 99 (S): 0.013 0.003 ----- 0.730 0.533 0.717 RESID 100 (L): -0.678 0.435 ----- -1.897 2.482 -0.258 RESID 101 (N): 3.057 0.001 ----- -1.612 -0.400 0.417 RESID 102 (G): -2.162 ----- ----- 3.041 ----- -0.052 RESID 103 (I): 0.436 0.001 ----- 1.793 0.401 -0.336 RESID 104 (Q): 1.990 0.121 ----- -1.205 -0.255 -0.270 RESID 105 (K): -1.883 -0.413 ----- 1.681 1.714 1.058 RESID 106 (A): ----- -0.085 ----- -3.492 1.395 ----- RESID 107 (Q): -0.158 0.582 ----- -3.896 0.490 0.000 RESID 108 (K): 0.606 -0.013 ----- -0.110 0.524 0.214 RESID 109 (I): 1.580 -0.208 ----- 1.757 1.571 0.421 RESID 110 (Q): -0.233 -0.019 ----- -0.363 -0.422 -0.147 RESID 111 (A): -2.497 -0.116 ----- -0.433 -0.482 -0.680 RESID 112 (I): 2.060 -0.167 ----- -0.302 0.542 -0.739 RESID 113 (Y): -0.647 -0.218 ----- 0.445 -0.108 0.102 RESID 114 (K): -0.675 0.036 ----- -0.057 0.537 -0.291 RESID 115 (T): -8.079 0.285 ----- -3.488 0.926 0.048 RESID 116 (L): -0.076 0.258 ----- -1.110 0.185 -0.120 RESID 117 (P): ----- 0.055 ----- -0.202 -0.283 ----- RESID 118 (Q): 4.004 -0.374 ----- ----- -0.027 0.111 RESID 119 (S): -3.620 -0.315 ----- 0.048 -0.853 0.255 RESID 120 (V): 0.931 -0.067 ----- 0.221 0.266 -0.643 RESID 121 (K): -0.102 -0.114 ----- 0.530 0.059 -0.011 RESID 122 (D): -1.830 -0.079 ----- -0.954 -1.962 0.305 RESID 123 (E): 0.697 -0.125 ----- 0.688 1.004 -0.590 RESID 124 (L): 0.287 -0.520 ----- 0.649 -0.814 0.033 RESID 125 (E): -3.642 -0.092 ----- -1.780 -1.168 -0.588 RESID 126 (K): 0.868 -0.343 ----- 1.891 -0.759 -0.089 RESID 127 (G): -3.212 ----- ----- 0.558 ----- 0.080 RESID 128 (I): -3.053 -0.288 ----- 1.273 1.801 0.163 RESID 129 (G): -2.011 ----- ----- -0.270 ----- -0.505 RESID 130 (P): ----- -0.129 ----- 0.395 -1.235 ----- RESID 131 (A): -0.963 -0.485 ----- 0.016 -0.768 -0.179 RESID 132 (V): -4.208 -0.151 ----- -0.745 -0.931 -0.240 RESID 133 (P): ----- -0.365 ----- 0.742 -0.311 ----- DATA CS_STAT_INFO N RMS: 2.653 ppm Count: 118 Average Difference: 0.328 +/- 2.644 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 135 Average Difference: 0.061 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.240 ppm Count: 128 Average Difference: 0.130 +/- 1.238 ppm DATA CS_STAT_INFO CB RMS: 1.087 ppm Count: 123 Average Difference: 0.242 +/- 1.064 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 119 Average Difference: 0.124 +/- 0.528 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.560 4.560 4.674 -0.114 RESID 2 (D): CA 53.200 53.200 54.031 -0.831 RESID 2 (D): CB 39.400 39.400 41.715 -2.316 RESID 2 (D): H 8.195 8.195 8.323 -0.128 RESID 3 (T): N 116.354 116.354 114.481 1.873 RESID 3 (T): HA 4.304 4.304 4.341 -0.037 RESID 3 (T): CA 59.975 59.975 61.095 -1.120 RESID 3 (T): CB 69.280 69.280 68.943 0.337 RESID 3 (T): H 7.870 7.870 8.248 -0.378 RESID 4 (P): HA 4.481 4.481 4.864 -0.383 RESID 4 (P): CA 61.363 61.363 61.657 -0.294 RESID 4 (P): CB 29.998 29.998 31.110 -1.112 RESID 8 (P): HA 4.116 4.116 3.747 0.369 RESID 8 (P): CA 65.392 65.392 62.137 3.255 RESID 8 (P): CB 31.976 31.976 31.319 0.657 RESID 9 (F): N 109.414 109.414 123.862 -14.448 RESID 9 (F): HA 4.486 4.486 4.183 0.303 RESID 9 (F): CA 57.754 57.754 59.811 -2.057 RESID 9 (F): CB 37.396 37.396 39.153 -1.757 RESID 9 (F): H 6.203 6.203 8.567 -2.364 RESID 10 (L): N 117.913 117.913 111.735 6.178 RESID 10 (L): HA 4.295 4.295 4.510 -0.215 RESID 10 (L): CA 52.749 52.749 52.073 0.676 RESID 10 (L): CB 42.361 42.361 39.054 3.307 RESID 10 (L): H 6.980 6.980 7.370 -0.390 RESID 11 (A): N 123.765 123.765 123.038 0.727 RESID 11 (A): HA 3.865 3.865 3.920 -0.055 RESID 11 (A): CA 54.417 54.417 53.788 0.629 RESID 11 (A): CB 17.938 17.938 18.189 -0.251 RESID 11 (A): H 6.998 6.998 7.636 -0.638 RESID 12 (G): N 112.408 112.408 112.033 0.375 RESID 12 (G): CA 45.234 45.234 45.048 0.186 RESID 12 (G): H 8.746 8.746 8.411 0.335 RESID 13 (A): N 123.861 123.861 125.725 -1.864 RESID 13 (A): HA 4.579 4.579 4.781 -0.202 RESID 13 (A): CA 50.797 50.797 51.264 -0.467 RESID 13 (A): CB 18.003 18.003 18.839 -0.836 RESID 13 (A): H 7.904 7.904 7.560 0.344 RESID 14 (P): HA 4.487 4.487 4.629 -0.142 RESID 14 (P): CA 62.432 62.432 62.281 0.151 RESID 14 (P): CB 32.436 32.436 32.695 -0.259 RESID 15 (Q): N 121.929 121.929 119.160 2.769 RESID 15 (Q): HA 3.934 3.934 3.960 -0.026 RESID 15 (Q): CA 59.199 59.199 60.204 -1.005 RESID 15 (Q): CB 28.505 28.505 28.230 0.275 RESID 15 (Q): H 8.878 8.878 8.766 0.112 RESID 16 (D): N 115.696 115.696 119.045 -3.349 RESID 16 (D): HA 4.284 4.284 4.448 -0.164 RESID 16 (D): CA 56.587 56.587 57.258 -0.671 RESID 16 (D): CB 38.294 38.294 40.599 -2.305 RESID 16 (D): H 8.952 8.952 8.617 0.335 RESID 17 (V): N 123.529 123.529 120.282 3.247 RESID 17 (V): HA 3.876 3.876 3.807 0.069 RESID 17 (V): CA 65.943 65.943 65.645 0.298 RESID 17 (V): CB 31.636 31.636 32.356 -0.720 RESID 17 (V): H 7.339 7.339 7.697 -0.358 RESID 18 (V): N 119.813 119.813 121.027 -1.214 RESID 18 (V): HA 3.311 3.311 3.818 -0.507 RESID 18 (V): CA 67.455 67.455 66.770 0.685 RESID 18 (V): CB 31.677 31.677 30.865 0.812 RESID 18 (V): H 7.319 7.319 8.341 -1.022 RESID 19 (K): N 117.257 117.257 120.676 -3.419 RESID 19 (K): HA 4.031 4.031 4.129 -0.098 RESID 19 (K): CA 59.735 59.735 59.208 0.527 RESID 19 (K): CB 32.444 32.444 31.683 0.761 RESID 19 (K): H 8.527 8.527 8.397 0.130 RESID 20 (A): N 120.943 120.943 121.829 -0.886 RESID 20 (A): HA 3.961 3.961 3.902 0.059 RESID 20 (A): CA 55.018 55.018 54.850 0.168 RESID 20 (A): CB 18.176 18.176 17.690 0.486 RESID 20 (A): H 7.436 7.436 7.389 0.047 RESID 21 (F): N 121.447 121.447 119.501 1.946 RESID 21 (F): HA 2.814 2.814 3.980 -1.166 RESID 21 (F): CA 60.563 60.563 60.800 -0.237 RESID 21 (F): CB 37.747 37.747 38.732 -0.985 RESID 21 (F): H 7.709 7.709 8.416 -0.707 RESID 22 (F): N 115.993 115.993 119.162 -3.169 RESID 22 (F): HA 3.760 3.760 3.245 0.515 RESID 22 (F): CA 62.463 62.463 61.714 0.749 RESID 22 (F): CB 38.280 38.280 38.427 -0.147 RESID 22 (F): H 7.500 7.500 8.319 -0.819 RESID 23 (E): N 120.666 120.666 119.863 0.803 RESID 23 (E): HA 3.940 3.940 3.930 0.010 RESID 23 (E): CA 58.700 58.700 59.435 -0.735 RESID 23 (E): CB 28.070 28.070 29.644 -1.574 RESID 23 (E): H 8.306 8.306 8.241 0.065 RESID 24 (L): N 124.143 124.143 121.273 2.870 RESID 24 (L): HA 3.725 3.725 3.955 -0.230 RESID 24 (L): CA 58.092 58.092 57.854 0.238 RESID 24 (L): CB 40.996 40.996 41.955 -0.959 RESID 24 (L): H 7.479 7.479 7.853 -0.374 RESID 25 (L): N 116.878 116.878 119.195 -2.317 RESID 25 (L): HA 3.522 3.522 3.866 -0.344 RESID 25 (L): CA 57.826 57.826 57.754 0.072 RESID 25 (L): CB 41.024 41.024 41.260 -0.236 RESID 25 (L): H 7.347 7.347 8.233 -0.886 RESID 26 (K): N 118.460 118.460 115.250 3.210 RESID 26 (K): HA 3.961 3.961 4.058 -0.097 RESID 26 (K): CA 58.700 58.700 58.718 -0.018 RESID 26 (K): CB 32.151 32.151 31.948 0.203 RESID 26 (K): H 7.528 7.528 8.033 -0.505 RESID 27 (K): N 121.136 121.136 119.978 1.158 RESID 27 (K): HA 3.964 3.964 4.117 -0.153 RESID 27 (K): CA 58.842 58.842 58.715 0.127 RESID 27 (K): CB 31.953 31.953 32.644 -0.691 RESID 27 (K): H 8.122 8.122 7.478 0.644 RESID 28 (D): N 116.768 116.768 117.801 -1.033 RESID 28 (D): HA 4.622 4.622 4.947 -0.325 RESID 28 (D): CA 52.540 52.540 53.649 -1.109 RESID 28 (D): CB 37.756 37.756 40.963 -3.207 RESID 28 (D): H 7.786 7.786 7.676 0.110 RESID 29 (E): N 119.405 119.405 119.815 -0.410 RESID 29 (E): HA 4.052 4.052 4.121 -0.069 RESID 29 (E): CA 59.400 59.400 58.598 0.802 RESID 29 (E): CB 28.547 28.547 29.682 -1.135 RESID 29 (E): H 7.231 7.231 7.627 -0.396 RESID 30 (T): N 105.811 105.811 112.510 -6.699 RESID 30 (T): HA 4.421 4.421 4.284 0.137 RESID 30 (T): CA 61.089 61.089 62.646 -1.557 RESID 30 (T): CB 68.781 68.781 69.001 -0.220 RESID 30 (T): H 7.894 7.894 8.110 -0.216 RESID 31 (K): N 122.194 122.194 122.822 -0.628 RESID 31 (K): HA 4.485 4.485 4.433 0.052 RESID 31 (K): CA 56.190 56.190 55.594 0.596 RESID 31 (K): CB 34.060 34.060 32.828 1.232 RESID 31 (K): H 7.650 7.650 7.534 0.116 RESID 32 (T): N 109.072 109.072 111.907 -2.835 RESID 32 (T): HA 4.233 4.233 4.499 -0.266 RESID 32 (T): CA 60.798 60.798 60.718 0.080 RESID 32 (T): CB 70.446 70.446 70.765 -0.319 RESID 32 (T): H 7.787 7.787 7.861 -0.074 RESID 33 (D): N 120.385 120.385 122.880 -2.495 RESID 33 (D): HA 4.594 4.594 4.376 0.218 RESID 33 (D): CA 58.770 58.770 60.355 -1.585 RESID 33 (D): CB 37.192 37.192 39.297 -2.104 RESID 33 (D): H 9.280 9.280 9.038 0.242 RESID 34 (P): HA 4.268 4.268 4.480 -0.212 RESID 34 (P): CA 65.956 65.956 65.648 0.308 RESID 34 (P): CB 31.185 31.185 31.308 -0.123 RESID 35 (E): N 116.576 116.576 118.985 -2.409 RESID 35 (E): HA 3.936 3.936 4.073 -0.137 RESID 35 (E): CA 58.500 58.500 59.479 -0.979 RESID 35 (E): CB 29.201 29.201 29.152 0.049 RESID 35 (E): H 7.019 7.019 8.507 -1.488 RESID 36 (I): N 122.127 122.127 119.649 2.478 RESID 36 (I): HA 3.606 3.606 3.621 -0.015 RESID 36 (I): CA 65.649 65.649 65.723 -0.074 RESID 36 (I): CB 38.181 38.181 38.082 0.099 RESID 36 (I): H 8.369 8.369 8.289 0.081 RESID 37 (E): N 117.968 117.968 119.497 -1.529 RESID 37 (E): HA 3.924 3.924 3.063 0.861 RESID 37 (E): CA 59.520 59.520 59.067 0.453 RESID 37 (E): CB 28.326 28.326 28.240 0.086 RESID 37 (E): H 8.353 8.353 8.016 0.337 RESID 38 (K): N 118.828 118.828 119.701 -0.873 RESID 38 (K): HA 4.094 4.094 2.420 1.674 RESID 38 (K): CA 59.700 59.700 58.793 0.907 RESID 38 (K): CB 32.180 32.180 31.837 0.343 RESID 38 (K): H 7.520 7.520 7.569 -0.049 RESID 39 (D): N 120.922 120.922 120.005 0.917 RESID 39 (D): HA 4.447 4.447 4.326 0.121 RESID 39 (D): CA 56.500 56.500 57.370 -0.870 RESID 39 (D): CB 38.908 38.908 40.985 -2.077 RESID 39 (D): H 7.848 7.848 7.526 0.322 RESID 40 (L): N 123.185 123.185 120.363 2.822 RESID 40 (L): HA 4.148 4.148 4.273 -0.125 RESID 40 (L): CA 58.298 58.298 58.437 -0.139 RESID 40 (L): CB 42.370 42.370 41.263 1.107 RESID 40 (L): H 8.976 8.976 8.259 0.717 RESID 41 (D): N 119.246 119.246 118.969 0.277 RESID 41 (D): HA 4.227 4.227 4.230 -0.003 RESID 41 (D): CA 56.998 56.998 57.440 -0.442 RESID 41 (D): CB 39.586 39.586 40.128 -0.542 RESID 41 (D): H 8.611 8.611 8.163 0.448 RESID 42 (A): N 119.387 119.387 122.381 -2.994 RESID 42 (A): HA 4.066 4.066 4.313 -0.247 RESID 42 (A): CA 54.622 54.622 54.993 -0.371 RESID 42 (A): CB 18.006 18.006 18.222 -0.216 RESID 42 (A): H 7.614 7.614 8.041 -0.427 RESID 43 (W): N 120.382 120.382 115.991 4.391 RESID 43 (W): HA 4.227 4.227 4.605 -0.378 RESID 43 (W): CA 61.613 61.613 57.683 3.930 RESID 43 (W): CB 28.230 28.230 29.211 -0.981 RESID 43 (W): H 8.121 8.121 7.535 0.586 RESID 44 (V): N 120.028 120.028 122.804 -2.776 RESID 44 (V): HA 2.863 2.863 2.950 -0.087 RESID 44 (V): CA 65.694 65.694 65.639 0.055 RESID 44 (V): CB 30.825 30.825 30.648 0.177 RESID 44 (V): H 9.040 9.040 7.411 1.629 RESID 45 (D): N 118.438 118.438 118.972 -0.534 RESID 45 (D): HA 4.319 4.319 4.382 -0.063 RESID 45 (D): CA 56.000 56.000 56.614 -0.614 RESID 45 (D): CB 38.500 38.500 41.005 -2.506 RESID 45 (D): H 7.485 7.485 8.351 -0.866 RESID 46 (T): N 110.299 110.299 112.657 -2.358 RESID 46 (T): HA 4.180 4.180 4.278 -0.098 RESID 46 (T): CA 63.252 63.252 62.831 0.421 RESID 46 (T): CB 70.112 70.112 69.392 0.720 RESID 46 (T): H 7.580 7.580 7.681 -0.101 RESID 47 (L): N 120.158 120.158 122.302 -2.144 RESID 47 (L): HA 3.838 3.838 4.190 -0.352 RESID 47 (L): CA 55.604 55.604 56.310 -0.706 RESID 47 (L): CB 43.115 43.115 42.611 0.504 RESID 47 (L): H 7.022 7.022 7.639 -0.617 RESID 48 (G): N 104.927 104.927 106.759 -1.832 RESID 48 (G): CA 44.500 44.500 44.699 -0.199 RESID 48 (G): H 7.667 7.667 8.189 -0.522 RESID 49 (G): N 108.141 108.141 110.137 -1.996 RESID 49 (G): CA 46.819 46.819 44.790 2.029 RESID 49 (G): H 8.533 8.533 7.441 1.092 RESID 50 (D): N 122.133 122.133 118.418 3.715 RESID 50 (D): HA 4.821 4.821 4.258 0.563 RESID 50 (D): CA 52.962 52.962 56.094 -3.132 RESID 50 (D): CB 39.400 39.400 40.523 -1.123 RESID 50 (D): H 8.335 8.335 8.566 -0.231 RESID 51 (Y): N 116.727 116.727 120.130 -3.403 RESID 51 (Y): HA 4.026 4.026 4.136 -0.110 RESID 51 (Y): CA 62.982 62.982 58.398 4.584 RESID 51 (Y): CB 38.425 38.425 36.613 1.812 RESID 51 (Y): H 7.307 7.307 7.328 -0.021 RESID 52 (K): N 119.945 119.945 119.670 0.275 RESID 52 (K): HA 3.881 3.881 3.936 -0.055 RESID 52 (K): CA 60.138 60.138 59.690 0.448 RESID 52 (K): CB 32.016 32.016 31.781 0.235 RESID 52 (K): H 8.370 8.370 8.073 0.297 RESID 53 (A): N 121.977 121.977 122.460 -0.483 RESID 53 (A): HA 4.098 4.098 4.108 -0.010 RESID 53 (A): CA 55.203 55.203 55.032 0.171 RESID 53 (A): CB 17.795 17.795 18.105 -0.310 RESID 53 (A): H 7.913 7.913 7.984 -0.071 RESID 54 (K): N 117.600 117.600 119.912 -2.312 RESID 54 (K): HA 4.075 4.075 4.036 0.039 RESID 54 (K): CA 59.428 59.428 59.726 -0.298 RESID 54 (K): CB 33.451 33.451 32.088 1.363 RESID 54 (K): H 7.963 7.963 7.784 0.179 RESID 55 (F): N 123.083 123.083 119.912 3.171 RESID 55 (F): HA 3.917 3.917 4.660 -0.743 RESID 55 (F): CA 60.008 60.008 62.110 -2.102 RESID 55 (F): CB 39.665 39.665 39.067 0.598 RESID 55 (F): H 8.967 8.967 8.438 0.529 RESID 56 (E): N 118.603 118.603 118.851 -0.248 RESID 56 (E): HA 3.705 3.705 4.096 -0.391 RESID 56 (E): CA 58.898 58.898 59.689 -0.791 RESID 56 (E): CB 27.915 27.915 28.925 -1.010 RESID 56 (E): H 8.514 8.514 8.370 0.144 RESID 57 (T): N 117.055 117.055 117.295 -0.240 RESID 57 (T): HA 3.803 3.803 4.040 -0.237 RESID 57 (T): CA 66.912 66.912 66.492 0.420 RESID 57 (T): CB 68.800 68.800 68.508 0.292 RESID 57 (T): H 7.997 7.997 8.186 -0.189 RESID 58 (F): N 123.608 123.608 123.875 -0.267 RESID 58 (F): HA 4.310 4.310 4.176 0.134 RESID 58 (F): CA 60.800 60.800 59.874 0.926 RESID 58 (F): CB 38.994 38.994 38.469 0.525 RESID 58 (F): H 7.898 7.898 8.767 -0.869 RESID 59 (K): N 119.410 119.410 119.697 -0.287 RESID 59 (K): HA 3.411 3.411 2.766 0.645 RESID 59 (K): CA 59.959 59.959 59.629 0.330 RESID 59 (K): CB 31.609 31.609 32.124 -0.515 RESID 59 (K): H 8.337 8.337 7.900 0.437 RESID 60 (K): N 119.497 119.497 117.429 2.068 RESID 60 (K): HA 3.837 3.837 3.919 -0.082 RESID 60 (K): CA 59.698 59.698 59.479 0.219 RESID 60 (K): CB 32.297 32.297 31.913 0.384 RESID 60 (K): H 7.612 7.612 7.441 0.171 RESID 61 (E): N 120.540 120.540 120.912 -0.372 RESID 61 (E): HA 3.998 3.998 4.005 -0.007 RESID 61 (E): CA 58.700 58.700 59.377 -0.677 RESID 61 (E): CB 28.053 28.053 29.594 -1.541 RESID 61 (E): H 8.071 8.071 8.074 -0.003 RESID 62 (M): N 121.290 121.290 119.313 1.977 RESID 62 (M): HA 4.097 4.097 4.110 -0.013 RESID 62 (M): CA 57.200 57.200 58.990 -1.790 RESID 62 (M): CB 31.803 31.803 32.571 -0.768 RESID 62 (M): H 8.133 8.133 8.543 -0.410 RESID 63 (K): N 120.378 120.378 118.467 1.911 RESID 63 (K): HA 3.945 3.945 3.983 -0.038 RESID 63 (K): CA 59.000 59.000 59.659 -0.659 RESID 63 (K): CB 32.010 32.010 32.130 -0.120 RESID 63 (K): H 7.842 7.842 7.982 -0.140 RESID 64 (A): N 122.025 122.025 123.072 -1.047 RESID 64 (A): HA 4.140 4.140 4.014 0.126 RESID 64 (A): CA 54.860 54.860 55.257 -0.397 RESID 64 (A): CB 17.803 17.803 18.226 -0.423 RESID 64 (A): H 7.664 7.664 8.138 -0.474 RESID 65 (K): N 119.948 119.948 119.241 0.707 RESID 65 (K): HA 3.999 3.999 3.940 0.059 RESID 65 (K): CA 58.722 58.722 60.026 -1.304 RESID 65 (K): CB 31.998 31.998 32.519 -0.521 RESID 65 (K): H 7.982 7.982 8.313 -0.331 RESID 66 (E): N 118.632 118.632 118.939 -0.307 RESID 66 (E): HA 4.034 4.034 4.021 0.013 RESID 66 (E): CA 58.922 58.922 59.664 -0.742 RESID 66 (E): CB 27.846 27.846 29.543 -1.697 RESID 66 (E): H 8.261 8.261 8.134 0.127 RESID 67 (A): HA 4.181 4.181 3.983 0.198 RESID 67 (A): CA 54.887 54.887 55.312 -0.425 RESID 67 (A): CB 17.858 17.858 18.258 -0.400 RESID 68 (E): N 119.398 119.398 119.327 0.071 RESID 68 (E): HA 3.911 3.911 4.067 -0.156 RESID 68 (E): CA 58.632 58.632 59.035 -0.403 RESID 68 (E): CB 28.262 28.262 29.560 -1.298 RESID 68 (E): H 7.829 7.829 8.123 -0.294 RESID 69 (L): N 119.871 119.871 120.665 -0.794 RESID 69 (L): HA 4.038 4.038 3.978 0.060 RESID 69 (L): CA 58.087 58.087 58.391 -0.304 RESID 69 (L): CB 41.580 41.580 41.769 -0.189 RESID 69 (L): H 8.428 8.428 8.177 0.251 RESID 70 (A): N 122.464 122.464 121.002 1.462 RESID 70 (A): HA 4.160 4.160 3.962 0.198 RESID 70 (A): CA 54.831 54.831 55.171 -0.340 RESID 70 (A): CB 18.000 18.000 18.215 -0.215 RESID 70 (A): H 8.091 8.091 8.471 -0.380 RESID 71 (K): N 119.708 119.708 120.245 -0.537 RESID 71 (K): HA 4.087 4.087 4.022 0.065 RESID 71 (K): CA 58.836 58.836 59.577 -0.741 RESID 71 (K): CB 31.610 31.610 32.590 -0.980 RESID 71 (K): H 7.674 7.674 8.376 -0.702 RESID 72 (A): N 122.287 122.287 122.040 0.247 RESID 72 (A): HA 4.131 4.131 4.058 0.073 RESID 72 (A): CA 54.745 54.745 55.013 -0.268 RESID 72 (A): CB 17.735 17.735 18.190 -0.455 RESID 72 (A): H 7.902 7.902 8.081 -0.179 RESID 73 (H): N 118.207 118.207 118.788 -0.581 RESID 73 (H): HA 4.393 4.393 4.215 0.178 RESID 73 (H): CA 58.011 58.011 60.508 -2.497 RESID 73 (H): CB 28.480 28.480 30.153 -1.673 RESID 73 (H): H 8.458 8.458 8.647 -0.189 RESID 74 (E): N 119.264 119.264 119.539 -0.275 RESID 74 (E): HA 3.906 3.906 3.969 -0.063 RESID 74 (E): CA 58.828 58.828 60.144 -1.316 RESID 74 (E): CB 27.939 27.939 29.504 -1.565 RESID 74 (E): H 8.226 8.226 8.474 -0.248 RESID 75 (E): N 122.303 122.303 119.284 3.019 RESID 75 (E): HA 4.083 4.083 4.015 0.068 RESID 75 (E): CA 58.251 58.251 59.094 -0.843 RESID 75 (E): CB 28.219 28.219 29.578 -1.359 RESID 75 (E): H 7.919 7.919 8.215 -0.296 RESID 76 (A): N 121.624 121.624 120.991 0.633 RESID 76 (A): HA 3.997 3.997 4.044 -0.047 RESID 76 (A): CA 54.697 54.697 54.599 0.097 RESID 76 (A): CB 17.587 17.587 18.699 -1.112 RESID 76 (A): H 7.671 7.671 7.745 -0.074 RESID 77 (V): N 119.173 119.173 118.959 0.214 RESID 77 (V): HA 3.804 3.804 3.593 0.211 RESID 77 (V): CA 64.432 64.432 65.489 -1.057 RESID 77 (V): CB 32.372 32.372 31.691 0.681 RESID 77 (V): H 8.045 8.045 8.277 -0.232 RESID 78 (A): N 126.902 126.902 122.569 4.333 RESID 78 (A): HA 4.044 4.044 4.081 -0.037 RESID 78 (A): CA 54.153 54.153 54.876 -0.723 RESID 78 (A): CB 18.323 18.323 18.523 -0.200 RESID 78 (A): H 8.138 8.138 7.973 0.165 RESID 79 (K): N 114.908 114.908 116.329 -1.421 RESID 79 (K): HA 4.313 4.313 4.233 0.080 RESID 79 (K): CA 55.600 55.600 57.035 -1.435 RESID 79 (K): CB 32.718 32.718 32.395 0.323 RESID 79 (K): H 7.198 7.198 7.724 -0.526 RESID 80 (M): N 120.096 120.096 121.145 -1.049 RESID 80 (M): HA 4.418 4.418 4.593 -0.175 RESID 80 (M): CA 56.500 56.500 54.487 2.013 RESID 80 (M): CB 33.887 33.887 33.746 0.141 RESID 80 (M): H 7.541 7.541 7.836 -0.295 RESID 81 (T): N 113.534 113.534 112.855 0.679 RESID 81 (T): HA 4.346 4.346 4.458 -0.112 RESID 81 (T): CA 61.327 61.327 60.637 0.690 RESID 81 (T): CB 68.579 68.579 68.172 0.407 RESID 81 (T): H 9.290 9.290 8.117 1.173 RESID 82 (P): HA 4.052 4.052 4.242 -0.190 RESID 82 (P): CA 65.940 65.940 65.182 0.758 RESID 82 (P): CB 31.828 31.828 31.871 -0.043 RESID 83 (E): N 116.084 116.084 119.057 -2.973 RESID 83 (E): HA 3.967 3.967 3.953 0.014 RESID 83 (E): CA 59.600 59.600 59.375 0.225 RESID 83 (E): CB 28.316 28.316 28.092 0.224 RESID 83 (E): H 8.662 8.662 8.840 -0.178 RESID 84 (A): N 124.175 124.175 122.319 1.856 RESID 84 (A): HA 4.057 4.057 4.081 -0.024 RESID 84 (A): CA 55.000 55.000 55.055 -0.055 RESID 84 (A): CB 18.595 18.595 18.233 0.362 RESID 84 (A): H 7.695 7.695 8.229 -0.534 RESID 85 (K): N 118.796 118.796 119.179 -0.383 RESID 85 (K): HA 3.760 3.760 3.998 -0.238 RESID 85 (K): CA 60.277 60.277 58.981 1.296 RESID 85 (K): CB 32.764 32.764 31.817 0.947 RESID 85 (K): H 8.529 8.529 7.618 0.911 RESID 86 (K): N 119.995 119.995 118.654 1.341 RESID 86 (K): HA 4.003 4.003 3.975 0.028 RESID 86 (K): CA 59.200 59.200 59.239 -0.039 RESID 86 (K): CB 32.356 32.356 31.987 0.369 RESID 86 (K): H 7.835 7.835 7.792 0.043 RESID 87 (A): N 121.918 121.918 122.111 -0.193 RESID 87 (A): HA 4.089 4.089 4.032 0.057 RESID 87 (A): CA 54.663 54.663 55.247 -0.584 RESID 87 (A): CB 18.759 18.759 18.312 0.447 RESID 87 (A): H 7.564 7.564 8.072 -0.508 RESID 88 (D): N 116.921 116.921 119.207 -2.286 RESID 88 (D): HA 4.187 4.187 4.295 -0.108 RESID 88 (D): CA 57.581 57.581 58.322 -0.741 RESID 88 (D): CB 41.453 41.453 40.775 0.678 RESID 88 (D): H 8.819 8.819 8.414 0.405 RESID 89 (A): N 122.006 122.006 123.085 -1.079 RESID 89 (A): HA 4.066 4.066 4.071 -0.005 RESID 89 (A): CA 55.187 55.187 55.092 0.095 RESID 89 (A): CB 17.760 17.760 18.322 -0.562 RESID 89 (A): H 7.993 7.993 8.410 -0.417 RESID 90 (E): N 118.271 118.271 119.472 -1.201 RESID 90 (E): HA 4.009 4.009 4.046 -0.037 RESID 90 (E): CA 58.693 58.693 59.448 -0.755 RESID 90 (E): CB 28.499 28.499 29.773 -1.274 RESID 90 (E): H 7.748 7.748 7.768 -0.020 RESID 91 (L): N 120.597 120.597 120.235 0.362 RESID 91 (L): HA 3.963 3.963 4.020 -0.057 RESID 91 (L): CA 58.115 58.115 57.990 0.125 RESID 91 (L): CB 41.618 41.618 42.117 -0.499 RESID 91 (L): H 8.433 8.433 8.285 0.148 RESID 92 (S): N 115.986 115.986 114.047 1.939 RESID 92 (S): HA 4.029 4.029 4.188 -0.159 RESID 92 (S): CA 61.657 61.657 61.853 -0.196 RESID 92 (S): CB 62.726 62.726 63.170 -0.444 RESID 92 (S): H 8.553 8.553 8.250 0.303 RESID 93 (K): N 120.638 120.638 121.091 -0.453 RESID 93 (K): HA 3.854 3.854 4.089 -0.235 RESID 93 (K): CA 59.000 59.000 59.211 -0.211 RESID 93 (K): CB 32.243 32.243 32.138 0.105 RESID 93 (K): H 7.466 7.466 7.949 -0.483 RESID 94 (I): N 118.236 118.236 120.338 -2.102 RESID 94 (I): HA 3.733 3.733 4.098 -0.365 RESID 94 (I): CA 63.836 63.836 63.165 0.671 RESID 94 (I): CB 38.142 38.142 38.117 0.025 RESID 94 (I): H 7.157 7.157 8.113 -0.956 RESID 95 (A): N 119.817 119.817 120.709 -0.892 RESID 95 (A): HA 3.812 3.812 4.084 -0.272 RESID 95 (A): CA 55.322 55.322 54.416 0.906 RESID 95 (A): CB 18.397 18.397 19.036 -0.639 RESID 95 (A): H 7.829 7.829 7.782 0.048 RESID 96 (E): N 113.237 113.237 115.359 -2.122 RESID 96 (E): HA 4.269 4.269 4.330 -0.061 RESID 96 (E): CA 54.700 54.700 57.368 -2.668 RESID 96 (E): CB 28.568 28.568 30.637 -2.069 RESID 96 (E): H 7.550 7.550 7.714 -0.164 RESID 97 (D): N 120.540 120.540 120.677 -0.137 RESID 97 (D): HA 4.432 4.432 4.943 -0.511 RESID 97 (D): CA 54.130 54.130 53.883 0.247 RESID 97 (D): CB 39.731 39.731 41.652 -1.921 RESID 97 (D): H 7.272 7.272 7.872 -0.600 RESID 98 (D): N 125.783 125.783 120.057 5.726 RESID 98 (D): HA 4.657 4.657 4.455 0.202 RESID 98 (D): CA 54.640 54.640 55.953 -1.313 RESID 98 (D): CB 39.220 39.220 40.415 -1.195 RESID 98 (D): H 8.542 8.542 8.718 -0.176 RESID 99 (S): N 115.044 115.044 114.546 0.498 RESID 99 (S): HA 4.401 4.401 4.421 -0.020 RESID 99 (S): CA 59.404 59.404 58.957 0.447 RESID 99 (S): CB 64.033 64.033 63.321 0.712 RESID 99 (S): H 8.799 8.799 8.137 0.662 RESID 100 (L): N 121.409 121.409 123.654 -2.245 RESID 100 (L): HA 4.652 4.652 4.487 0.165 RESID 100 (L): CA 52.837 52.837 54.003 -1.166 RESID 100 (L): CB 45.132 45.132 41.091 4.041 RESID 100 (L): H 7.105 7.105 7.257 -0.152 RESID 101 (N): N 121.800 121.800 122.579 -0.779 RESID 101 (N): HA 4.701 4.701 4.744 -0.043 RESID 101 (N): CA 51.205 51.205 53.361 -2.156 RESID 101 (N): CB 38.435 38.435 39.342 -0.907 RESID 101 (N): H 8.632 8.632 8.301 0.331 RESID 102 (G): N 105.125 105.125 109.160 -4.035 RESID 102 (G): CA 48.004 48.004 45.026 2.978 RESID 102 (G): H 8.687 8.687 8.535 0.152 RESID 103 (I): N 123.494 123.494 124.729 -1.235 RESID 103 (I): HA 3.824 3.824 3.808 0.016 RESID 103 (I): CA 64.189 64.189 62.350 1.839 RESID 103 (I): CB 38.158 38.158 37.288 0.870 RESID 103 (I): H 7.677 7.677 8.531 -0.854 RESID 104 (Q): N 120.535 120.535 118.500 2.035 RESID 104 (Q): HA 4.018 4.018 3.928 0.090 RESID 104 (Q): CA 58.376 58.376 58.695 -0.319 RESID 104 (Q): CB 28.031 28.031 27.666 0.365 RESID 104 (Q): H 8.428 8.428 8.600 -0.172 RESID 105 (K): N 118.211 118.211 120.154 -1.943 RESID 105 (K): HA 3.615 3.615 4.018 -0.403 RESID 105 (K): CA 60.525 60.525 59.216 1.309 RESID 105 (K): CB 33.527 33.527 32.166 1.361 RESID 105 (K): H 8.563 8.563 7.897 0.666 RESID 106 (A): HA 3.940 3.940 4.053 -0.113 RESID 106 (A): CA 51.537 51.537 54.930 -3.393 RESID 106 (A): CB 19.300 19.300 17.827 1.473 RESID 107 (Q): N 117.717 117.717 118.861 -1.144 RESID 107 (Q): HA 4.556 4.556 3.990 0.566 RESID 107 (Q): CA 55.000 55.000 59.200 -4.200 RESID 107 (Q): CB 28.769 28.769 28.482 0.287 RESID 107 (Q): H 8.666 8.666 8.606 0.060 RESID 108 (K): N 120.998 120.998 119.859 1.139 RESID 108 (K): HA 3.994 3.994 4.050 -0.056 RESID 108 (K): CA 59.519 59.519 59.243 0.276 RESID 108 (K): CB 32.635 32.635 32.238 0.397 RESID 108 (K): H 8.065 8.065 7.828 0.237 RESID 109 (I): N 120.913 120.913 119.840 1.073 RESID 109 (I): HA 3.493 3.493 3.680 -0.187 RESID 109 (I): CA 65.669 65.669 64.762 0.907 RESID 109 (I): CB 38.153 38.153 36.827 1.326 RESID 109 (I): H 8.560 8.560 8.468 0.092 RESID 110 (Q): N 118.820 118.820 118.799 0.021 RESID 110 (Q): HA 3.993 3.993 4.074 -0.081 RESID 110 (Q): CA 58.900 58.900 59.241 -0.341 RESID 110 (Q): CB 28.128 28.128 28.561 -0.433 RESID 110 (Q): H 8.130 8.130 8.325 -0.195 RESID 111 (A): N 120.358 120.358 123.295 -2.937 RESID 111 (A): HA 4.031 4.031 4.051 -0.020 RESID 111 (A): CA 54.800 54.800 55.431 -0.631 RESID 111 (A): CB 17.970 17.970 18.449 -0.479 RESID 111 (A): H 7.655 7.655 8.393 -0.738 RESID 112 (I): N 117.936 117.936 119.070 -1.134 RESID 112 (I): HA 3.730 3.730 3.704 0.026 RESID 112 (I): CA 63.853 63.853 65.785 -1.932 RESID 112 (I): CB 38.161 38.161 38.048 0.112 RESID 112 (I): H 7.486 7.486 8.130 -0.644 RESID 113 (Y): N 121.429 121.429 120.834 0.595 RESID 113 (Y): HA 3.887 3.887 4.003 -0.116 RESID 113 (Y): CA 62.354 62.354 61.646 0.708 RESID 113 (Y): CB 38.513 38.513 38.519 -0.006 RESID 113 (Y): H 8.601 8.601 8.523 0.078 RESID 114 (K): N 115.456 115.456 114.310 1.146 RESID 114 (K): HA 4.048 4.048 4.096 -0.048 RESID 114 (K): CA 58.800 58.800 57.832 0.968 RESID 114 (K): CB 32.601 32.601 32.584 0.017 RESID 114 (K): H 7.882 7.882 8.301 -0.419 RESID 115 (T): N 106.935 106.935 114.275 -7.340 RESID 115 (T): HA 4.338 4.338 4.204 0.134 RESID 115 (T): CA 61.624 61.624 64.135 -2.511 RESID 115 (T): CB 70.127 70.127 69.646 0.481 RESID 115 (T): H 7.450 7.450 7.454 -0.004 RESID 116 (L): N 123.049 123.049 123.179 -0.130 RESID 116 (L): HA 4.498 4.498 4.144 0.354 RESID 116 (L): CA 52.733 52.733 54.156 -1.423 RESID 116 (L): CB 41.762 41.762 41.670 0.091 RESID 116 (L): H 7.238 7.238 7.913 -0.675 RESID 117 (P): HA 4.482 4.482 4.434 0.048 RESID 117 (P): CA 62.190 62.190 62.219 -0.029 RESID 117 (P): CB 32.454 32.454 32.786 -0.333 RESID 118 (Q): N 124.699 124.699 120.730 3.969 RESID 118 (Q): HA 3.599 3.599 3.980 -0.381 RESID 118 (Q): CB 28.200 28.200 27.964 0.236 RESID 118 (Q): H 8.997 8.997 8.877 0.120 RESID 119 (S): N 112.132 112.132 115.638 -3.506 RESID 119 (S): HA 3.870 3.870 4.183 -0.313 RESID 119 (S): CA 61.300 61.300 61.376 -0.076 RESID 119 (S): CB 61.791 61.791 62.635 -0.844 RESID 119 (S): H 8.756 8.756 8.489 0.267 RESID 120 (V): N 123.339 123.339 122.424 0.915 RESID 120 (V): HA 3.823 3.823 3.921 -0.098 RESID 120 (V): CA 65.403 65.403 65.153 0.250 RESID 120 (V): CB 31.735 31.735 31.510 0.225 RESID 120 (V): H 6.866 6.866 7.647 -0.781 RESID 121 (K): N 120.053 120.053 120.067 -0.014 RESID 121 (K): HA 3.655 3.655 3.836 -0.181 RESID 121 (K): CA 61.064 61.064 60.489 0.575 RESID 121 (K): CB 31.951 31.951 31.889 0.062 RESID 121 (K): H 7.805 7.805 7.803 0.002 RESID 122 (D): N 117.269 117.269 119.144 -1.875 RESID 122 (D): HA 4.295 4.295 4.388 -0.093 RESID 122 (D): CA 56.694 56.694 57.507 -0.813 RESID 122 (D): CB 39.047 39.047 41.009 -1.962 RESID 122 (D): H 8.520 8.520 8.256 0.264 RESID 123 (E): N 119.790 119.790 118.817 0.973 RESID 123 (E): HA 3.988 3.988 4.067 -0.079 RESID 123 (E): CA 59.663 59.663 58.909 0.754 RESID 123 (E): CB 30.790 30.790 29.780 1.010 RESID 123 (E): H 7.499 7.499 8.191 -0.692 RESID 124 (L): N 118.211 118.211 116.940 1.271 RESID 124 (L): HA 3.993 3.993 4.551 -0.558 RESID 124 (L): CA 57.210 57.210 56.594 0.616 RESID 124 (L): CB 41.597 41.597 42.249 -0.652 RESID 124 (L): H 8.020 8.020 7.979 0.041 RESID 125 (E): N 117.899 117.899 121.397 -3.498 RESID 125 (E): HA 4.018 4.018 4.062 -0.044 RESID 125 (E): CA 57.727 57.727 59.390 -1.663 RESID 125 (E): CB 28.412 28.412 29.357 -0.945 RESID 125 (E): H 8.060 8.060 8.533 -0.473 RESID 126 (K): N 118.123 118.123 117.579 0.544 RESID 126 (K): HA 4.101 4.101 4.218 -0.117 RESID 126 (K): CA 57.453 57.453 56.321 1.132 RESID 126 (K): CB 32.551 32.551 33.185 -0.634 RESID 126 (K): H 7.657 7.657 7.900 -0.243 RESID 127 (G): N 106.728 106.728 108.159 -1.431 RESID 127 (G): CA 45.447 45.447 45.079 0.368 RESID 127 (G): H 7.880 7.880 7.624 0.256 RESID 128 (I): N 117.946 117.946 116.209 1.737 RESID 128 (I): HA 4.106 4.106 4.376 -0.270 RESID 128 (I): CA 61.075 61.075 60.332 0.743 RESID 128 (I): CB 38.968 38.968 36.751 2.217 RESID 128 (I): H 7.816 7.816 8.296 -0.480 RESID 129 (G): N 111.473 111.473 111.424 0.049 RESID 129 (G): CA 44.442 44.442 44.804 -0.362 RESID 129 (G): H 7.950 7.950 8.442 -0.492 RESID 130 (P): HA 4.283 4.283 4.308 -0.025 RESID 130 (P): CA 62.850 62.850 62.957 -0.107 RESID 130 (P): CB 31.610 31.610 31.995 -0.385 RESID 131 (A): N 123.923 123.923 127.805 -3.882 RESID 131 (A): HA 4.163 4.163 4.125 0.038 RESID 131 (A): CA 52.313 52.313 52.367 -0.054 RESID 131 (A): CB 19.000 19.000 18.220 0.780 RESID 131 (A): H 8.198 8.198 8.372 -0.174 RESID 132 (V): N 119.517 119.517 123.299 -3.782 RESID 132 (V): HA 4.269 4.269 4.077 0.192 RESID 132 (V): CA 59.423 59.423 60.801 -1.378 RESID 132 (V): CB 32.560 32.560 32.919 -0.359 RESID 132 (V): H 7.825 7.825 8.264 -0.439 RESID 133 (P): HA 4.275 4.275 4.595 -0.320 RESID 133 (P): CA 63.262 63.262 62.546 0.716 RESID 133 (P): CB 31.829 31.829 32.313 -0.484 N HA C CA CB H RESID 3 (T): 1.873 -0.037 ----- -1.120 0.337 -0.378 RESID 4 (P): ----- -0.383 ----- -0.294 -1.112 ----- RESID 8 (P): ----- 0.369 ----- 3.255 0.657 ----- RESID 9 (F): -14.448 0.303 ----- -2.057 -1.757 -2.364 RESID 10 (L): 6.178 -0.215 ----- 0.676 3.307 -0.390 RESID 11 (A): 0.727 -0.055 ----- 0.629 -0.251 -0.638 RESID 12 (G): 0.375 ----- ----- 0.186 ----- 0.335 RESID 13 (A): -1.864 -0.202 ----- -0.467 -0.836 0.344 RESID 14 (P): ----- -0.142 ----- 0.151 -0.259 ----- RESID 15 (Q): 2.769 -0.026 ----- -1.005 0.275 0.112 RESID 16 (D): -3.349 -0.164 ----- -0.671 -2.305 0.335 RESID 17 (V): 3.247 0.069 ----- 0.298 -0.720 -0.358 RESID 18 (V): -1.214 -0.507 ----- 0.685 0.812 -1.022 RESID 19 (K): -3.419 -0.098 ----- 0.527 0.761 0.130 RESID 20 (A): -0.886 0.059 ----- 0.168 0.486 0.047 RESID 21 (F): 1.946 -1.166 ----- -0.237 -0.985 -0.707 RESID 22 (F): -3.169 0.515 ----- 0.749 -0.147 -0.819 RESID 23 (E): 0.803 0.010 ----- -0.735 -1.574 0.065 RESID 24 (L): 2.870 -0.230 ----- 0.238 -0.959 -0.374 RESID 25 (L): -2.317 -0.344 ----- 0.072 -0.236 -0.886 RESID 26 (K): 3.210 -0.097 ----- -0.018 0.203 -0.505 RESID 27 (K): 1.158 -0.153 ----- 0.127 -0.691 0.644 RESID 28 (D): -1.033 -0.325 ----- -1.109 -3.207 0.110 RESID 29 (E): -0.410 -0.069 ----- 0.802 -1.135 -0.396 RESID 30 (T): -6.699 0.137 ----- -1.557 -0.220 -0.216 RESID 31 (K): -0.628 0.052 ----- 0.596 1.232 0.116 RESID 32 (T): -2.835 -0.266 ----- 0.080 -0.319 -0.074 RESID 33 (D): -2.495 0.218 ----- -1.585 -2.104 0.242 RESID 34 (P): ----- -0.212 ----- 0.308 -0.123 ----- RESID 35 (E): -2.409 -0.137 ----- -0.979 0.049 -1.488 RESID 36 (I): 2.478 -0.015 ----- -0.074 0.099 0.081 RESID 37 (E): -1.529 0.861 ----- 0.453 0.086 0.337 RESID 38 (K): -0.873 1.674 ----- 0.907 0.343 -0.049 RESID 39 (D): 0.917 0.121 ----- -0.870 -2.077 0.322 RESID 40 (L): 2.822 -0.125 ----- -0.139 1.107 0.717 RESID 41 (D): 0.277 -0.003 ----- -0.442 -0.542 0.448 RESID 42 (A): -2.994 -0.247 ----- -0.371 -0.216 -0.427 RESID 43 (W): 4.391 -0.378 ----- 3.930 -0.981 0.586 RESID 44 (V): -2.776 -0.087 ----- 0.055 0.177 1.629 RESID 45 (D): -0.534 -0.063 ----- -0.614 -2.506 -0.866 RESID 46 (T): -2.358 -0.098 ----- 0.421 0.720 -0.101 RESID 47 (L): -2.144 -0.352 ----- -0.706 0.504 -0.617 RESID 48 (G): -1.832 ----- ----- -0.199 ----- -0.522 RESID 49 (G): -1.996 ----- ----- 2.029 ----- 1.092 RESID 50 (D): 3.715 0.563 ----- -3.132 -1.123 -0.231 RESID 51 (Y): -3.403 -0.110 ----- 4.584 1.812 -0.021 RESID 52 (K): 0.275 -0.055 ----- 0.448 0.235 0.297 RESID 53 (A): -0.483 -0.010 ----- 0.171 -0.310 -0.071 RESID 54 (K): -2.312 0.039 ----- -0.298 1.363 0.179 RESID 55 (F): 3.171 -0.743 ----- -2.102 0.598 0.529 RESID 56 (E): -0.248 -0.391 ----- -0.791 -1.010 0.144 RESID 57 (T): -0.240 -0.237 ----- 0.420 0.292 -0.189 RESID 58 (F): -0.267 0.134 ----- 0.926 0.525 -0.869 RESID 59 (K): -0.287 0.645 ----- 0.330 -0.515 0.437 RESID 60 (K): 2.068 -0.082 ----- 0.219 0.384 0.171 RESID 61 (E): -0.372 -0.007 ----- -0.677 -1.541 -0.003 RESID 62 (M): 1.977 -0.013 ----- -1.790 -0.768 -0.410 RESID 63 (K): 1.911 -0.038 ----- -0.659 -0.120 -0.140 RESID 64 (A): -1.047 0.126 ----- -0.397 -0.423 -0.474 RESID 65 (K): 0.707 0.059 ----- -1.304 -0.521 -0.331 RESID 66 (E): -0.307 0.013 ----- -0.742 -1.697 0.127 RESID 67 (A): ----- 0.198 ----- -0.425 -0.400 ----- RESID 68 (E): 0.071 -0.156 ----- -0.403 -1.298 -0.294 RESID 69 (L): -0.794 0.060 ----- -0.304 -0.189 0.251 RESID 70 (A): 1.462 0.198 ----- -0.340 -0.215 -0.380 RESID 71 (K): -0.537 0.065 ----- -0.741 -0.980 -0.702 RESID 72 (A): 0.247 0.073 ----- -0.268 -0.455 -0.179 RESID 73 (H): -0.581 0.178 ----- -2.497 -1.673 -0.189 RESID 74 (E): -0.275 -0.063 ----- -1.316 -1.565 -0.248 RESID 75 (E): 3.019 0.068 ----- -0.843 -1.359 -0.296 RESID 76 (A): 0.633 -0.047 ----- 0.097 -1.112 -0.074 RESID 77 (V): 0.214 0.211 ----- -1.057 0.681 -0.232 RESID 78 (A): 4.333 -0.037 ----- -0.723 -0.200 0.165 RESID 79 (K): -1.421 0.080 ----- -1.435 0.323 -0.526 RESID 80 (M): -1.049 -0.175 ----- 2.013 0.141 -0.295 RESID 81 (T): 0.679 -0.112 ----- 0.690 0.407 1.173 RESID 82 (P): ----- -0.190 ----- 0.758 -0.043 ----- RESID 83 (E): -2.973 0.014 ----- 0.225 0.224 -0.178 RESID 84 (A): 1.856 -0.024 ----- -0.055 0.362 -0.534 RESID 85 (K): -0.383 -0.238 ----- 1.296 0.947 0.911 RESID 86 (K): 1.341 0.028 ----- -0.039 0.369 0.043 RESID 87 (A): -0.193 0.057 ----- -0.584 0.447 -0.508 RESID 88 (D): -2.286 -0.108 ----- -0.741 0.678 0.405 RESID 89 (A): -1.079 -0.005 ----- 0.095 -0.562 -0.417 RESID 90 (E): -1.201 -0.037 ----- -0.755 -1.274 -0.020 RESID 91 (L): 0.362 -0.057 ----- 0.125 -0.499 0.148 RESID 92 (S): 1.939 -0.159 ----- -0.196 -0.444 0.303 RESID 93 (K): -0.453 -0.235 ----- -0.211 0.105 -0.483 RESID 94 (I): -2.102 -0.365 ----- 0.671 0.025 -0.956 RESID 95 (A): -0.892 -0.272 ----- 0.906 -0.639 0.048 RESID 96 (E): -2.122 -0.061 ----- -2.668 -2.069 -0.164 RESID 97 (D): -0.137 -0.511 ----- 0.247 -1.921 -0.600 RESID 98 (D): 5.726 0.202 ----- -1.313 -1.195 -0.176 RESID 99 (S): 0.498 -0.020 ----- 0.447 0.712 0.662 RESID 100 (L): -2.245 0.165 ----- -1.166 4.041 -0.152 RESID 101 (N): -0.779 -0.043 ----- -2.156 -0.907 0.331 RESID 102 (G): -4.035 ----- ----- 2.978 ----- 0.152 RESID 103 (I): -1.235 0.016 ----- 1.839 0.870 -0.854 RESID 104 (Q): 2.035 0.090 ----- -0.319 0.365 -0.172 RESID 105 (K): -1.943 -0.403 ----- 1.309 1.361 0.666 RESID 106 (A): ----- -0.113 ----- -3.393 1.473 ----- RESID 107 (Q): -1.144 0.566 ----- -4.200 0.287 0.060 RESID 108 (K): 1.139 -0.056 ----- 0.276 0.397 0.237 RESID 109 (I): 1.073 -0.187 ----- 0.907 1.326 0.092 RESID 110 (Q): 0.021 -0.081 ----- -0.341 -0.433 -0.195 RESID 111 (A): -2.937 -0.020 ----- -0.631 -0.479 -0.738 RESID 112 (I): -1.134 0.026 ----- -1.932 0.112 -0.644 RESID 113 (Y): 0.595 -0.116 ----- 0.708 -0.006 0.078 RESID 114 (K): 1.146 -0.048 ----- 0.968 0.017 -0.419 RESID 115 (T): -7.340 0.134 ----- -2.511 0.481 -0.004 RESID 116 (L): -0.130 0.354 ----- -1.423 0.091 -0.675 RESID 117 (P): ----- 0.048 ----- -0.029 -0.333 ----- RESID 118 (Q): 3.969 -0.381 ----- ----- 0.236 0.120 RESID 119 (S): -3.506 -0.313 ----- -0.076 -0.844 0.267 RESID 120 (V): 0.915 -0.098 ----- 0.250 0.225 -0.781 RESID 121 (K): -0.014 -0.181 ----- 0.575 0.062 0.002 RESID 122 (D): -1.875 -0.093 ----- -0.813 -1.962 0.264 RESID 123 (E): 0.973 -0.079 ----- 0.754 1.010 -0.692 RESID 124 (L): 1.271 -0.558 ----- 0.616 -0.652 0.041 RESID 125 (E): -3.498 -0.044 ----- -1.663 -0.945 -0.473 RESID 126 (K): 0.544 -0.117 ----- 1.132 -0.634 -0.243 RESID 127 (G): -1.431 ----- ----- 0.368 ----- 0.256 RESID 128 (I): 1.737 -0.270 ----- 0.743 2.217 -0.480 RESID 129 (G): 0.049 ----- ----- -0.362 ----- -0.492 RESID 130 (P): ----- -0.025 ----- -0.107 -0.385 ----- RESID 131 (A): -3.882 0.038 ----- -0.054 0.780 -0.174 RESID 132 (V): -3.782 0.192 ----- -1.378 -0.359 -0.439 RESID 133 (P): ----- -0.320 ----- 0.716 -0.484 ----- DATA CS_STAT_INFO N RMS: 2.633 ppm Count: 118 Average Difference: 0.380 +/- 2.617 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 135 Average Difference: 0.035 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.257 ppm Count: 128 Average Difference: 0.166 +/- 1.251 ppm DATA CS_STAT_INFO CB RMS: 1.090 ppm Count: 123 Average Difference: 0.203 +/- 1.076 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 119 Average Difference: 0.125 +/- 0.521 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.560 4.560 4.821 -0.261 RESID 2 (D): CA 53.200 53.200 54.457 -1.257 RESID 2 (D): CB 39.400 39.400 42.009 -2.609 RESID 2 (D): H 8.195 8.195 8.581 -0.386 RESID 3 (T): N 116.354 116.354 117.111 -0.757 RESID 3 (T): HA 4.304 4.304 4.658 -0.354 RESID 3 (T): CA 59.975 59.975 60.609 -0.634 RESID 3 (T): CB 69.280 69.280 68.781 0.499 RESID 3 (T): H 7.870 7.870 8.274 -0.404 RESID 4 (P): HA 4.481 4.481 4.682 -0.201 RESID 4 (P): CA 61.363 61.363 61.834 -0.471 RESID 4 (P): CB 29.998 29.998 31.245 -1.248 RESID 8 (P): HA 4.116 4.116 3.269 0.847 RESID 8 (P): CA 65.392 65.392 62.073 3.319 RESID 8 (P): CB 31.976 31.976 31.015 0.962 RESID 9 (F): N 109.414 109.414 124.764 -15.350 RESID 9 (F): HA 4.486 4.486 4.049 0.437 RESID 9 (F): CA 57.754 57.754 60.118 -2.364 RESID 9 (F): CB 37.396 37.396 39.122 -1.726 RESID 9 (F): H 6.203 6.203 8.466 -2.263 RESID 10 (L): N 117.913 117.913 113.334 4.579 RESID 10 (L): HA 4.295 4.295 4.319 -0.024 RESID 10 (L): CA 52.749 52.749 52.800 -0.051 RESID 10 (L): CB 42.361 42.361 38.998 3.363 RESID 10 (L): H 6.980 6.980 7.378 -0.398 RESID 11 (A): N 123.765 123.765 123.051 0.714 RESID 11 (A): HA 3.865 3.865 3.924 -0.059 RESID 11 (A): CA 54.417 54.417 53.389 1.028 RESID 11 (A): CB 17.938 17.938 18.645 -0.707 RESID 11 (A): H 6.998 6.998 7.396 -0.398 RESID 12 (G): N 112.408 112.408 108.967 3.441 RESID 12 (G): CA 45.234 45.234 44.944 0.290 RESID 12 (G): H 8.746 8.746 8.274 0.472 RESID 13 (A): N 123.861 123.861 123.970 -0.109 RESID 13 (A): HA 4.579 4.579 5.063 -0.484 RESID 13 (A): CA 50.797 50.797 50.333 0.464 RESID 13 (A): CB 18.003 18.003 20.269 -2.266 RESID 13 (A): H 7.904 7.904 7.919 -0.015 RESID 14 (P): HA 4.487 4.487 4.647 -0.160 RESID 14 (P): CA 62.432 62.432 62.145 0.287 RESID 14 (P): CB 32.436 32.436 32.559 -0.122 RESID 15 (Q): N 121.929 121.929 119.682 2.247 RESID 15 (Q): HA 3.934 3.934 3.984 -0.050 RESID 15 (Q): CA 59.199 59.199 60.242 -1.043 RESID 15 (Q): CB 28.505 28.505 28.275 0.230 RESID 15 (Q): H 8.878 8.878 8.811 0.067 RESID 16 (D): N 115.696 115.696 118.554 -2.858 RESID 16 (D): HA 4.284 4.284 4.449 -0.165 RESID 16 (D): CA 56.587 56.587 57.355 -0.768 RESID 16 (D): CB 38.294 38.294 40.410 -2.116 RESID 16 (D): H 8.952 8.952 8.604 0.348 RESID 17 (V): N 123.529 123.529 120.184 3.345 RESID 17 (V): HA 3.876 3.876 3.835 0.041 RESID 17 (V): CA 65.943 65.943 65.704 0.239 RESID 17 (V): CB 31.636 31.636 32.146 -0.510 RESID 17 (V): H 7.339 7.339 7.705 -0.366 RESID 18 (V): N 119.813 119.813 121.015 -1.202 RESID 18 (V): HA 3.311 3.311 3.725 -0.414 RESID 18 (V): CA 67.455 67.455 67.521 -0.066 RESID 18 (V): CB 31.677 31.677 31.512 0.165 RESID 18 (V): H 7.319 7.319 8.364 -1.045 RESID 19 (K): N 117.257 117.257 119.979 -2.722 RESID 19 (K): HA 4.031 4.031 4.063 -0.032 RESID 19 (K): CA 59.735 59.735 59.148 0.587 RESID 19 (K): CB 32.444 32.444 31.707 0.737 RESID 19 (K): H 8.527 8.527 8.302 0.225 RESID 20 (A): N 120.943 120.943 121.703 -0.760 RESID 20 (A): HA 3.961 3.961 3.866 0.095 RESID 20 (A): CA 55.018 55.018 54.859 0.159 RESID 20 (A): CB 18.176 18.176 17.852 0.324 RESID 20 (A): H 7.436 7.436 7.534 -0.098 RESID 21 (F): N 121.447 121.447 119.596 1.851 RESID 21 (F): HA 2.814 2.814 4.000 -1.186 RESID 21 (F): CA 60.563 60.563 60.556 0.007 RESID 21 (F): CB 37.747 37.747 38.585 -0.838 RESID 21 (F): H 7.709 7.709 8.315 -0.606 RESID 22 (F): N 115.993 115.993 118.819 -2.826 RESID 22 (F): HA 3.760 3.760 3.236 0.524 RESID 22 (F): CA 62.463 62.463 61.353 1.110 RESID 22 (F): CB 38.280 38.280 38.194 0.086 RESID 22 (F): H 7.500 7.500 8.205 -0.705 RESID 23 (E): N 120.666 120.666 120.207 0.459 RESID 23 (E): HA 3.940 3.940 3.912 0.028 RESID 23 (E): CA 58.700 58.700 59.680 -0.980 RESID 23 (E): CB 28.070 28.070 29.616 -1.546 RESID 23 (E): H 8.306 8.306 8.386 -0.080 RESID 24 (L): N 124.143 124.143 120.874 3.269 RESID 24 (L): HA 3.725 3.725 3.996 -0.271 RESID 24 (L): CA 58.092 58.092 57.669 0.423 RESID 24 (L): CB 40.996 40.996 42.050 -1.054 RESID 24 (L): H 7.479 7.479 7.895 -0.416 RESID 25 (L): N 116.878 116.878 119.127 -2.249 RESID 25 (L): HA 3.522 3.522 3.914 -0.392 RESID 25 (L): CA 57.826 57.826 58.451 -0.625 RESID 25 (L): CB 41.024 41.024 41.833 -0.809 RESID 25 (L): H 7.347 7.347 8.252 -0.905 RESID 26 (K): N 118.460 118.460 119.010 -0.550 RESID 26 (K): HA 3.961 3.961 3.978 -0.017 RESID 26 (K): CA 58.700 58.700 59.177 -0.477 RESID 26 (K): CB 32.151 32.151 31.734 0.417 RESID 26 (K): H 7.528 7.528 8.434 -0.906 RESID 27 (K): N 121.136 121.136 118.039 3.097 RESID 27 (K): HA 3.964 3.964 4.147 -0.183 RESID 27 (K): CA 58.842 58.842 58.423 0.418 RESID 27 (K): CB 31.953 31.953 32.451 -0.498 RESID 27 (K): H 8.122 8.122 7.781 0.341 RESID 28 (D): N 116.768 116.768 118.627 -1.859 RESID 28 (D): HA 4.622 4.622 4.936 -0.314 RESID 28 (D): CA 52.540 52.540 53.373 -0.834 RESID 28 (D): CB 37.756 37.756 40.707 -2.951 RESID 28 (D): H 7.786 7.786 7.679 0.107 RESID 29 (E): N 119.405 119.405 119.121 0.284 RESID 29 (E): HA 4.052 4.052 4.106 -0.054 RESID 29 (E): CA 59.400 59.400 58.635 0.765 RESID 29 (E): CB 28.547 28.547 29.052 -0.505 RESID 29 (E): H 7.231 7.231 7.676 -0.445 RESID 30 (T): N 105.811 105.811 108.071 -2.260 RESID 30 (T): HA 4.421 4.421 4.407 0.014 RESID 30 (T): CA 61.089 61.089 61.939 -0.850 RESID 30 (T): CB 68.781 68.781 68.959 -0.178 RESID 30 (T): H 7.894 7.894 8.048 -0.154 RESID 31 (K): N 122.194 122.194 123.372 -1.178 RESID 31 (K): HA 4.485 4.485 4.505 -0.020 RESID 31 (K): CA 56.190 56.190 55.684 0.506 RESID 31 (K): CB 34.060 34.060 33.077 0.983 RESID 31 (K): H 7.650 7.650 7.470 0.180 RESID 32 (T): N 109.072 109.072 111.391 -2.319 RESID 32 (T): HA 4.233 4.233 4.490 -0.257 RESID 32 (T): CA 60.798 60.798 60.428 0.370 RESID 32 (T): CB 70.446 70.446 70.553 -0.107 RESID 32 (T): H 7.787 7.787 7.887 -0.100 RESID 33 (D): N 120.385 120.385 122.784 -2.399 RESID 33 (D): HA 4.594 4.594 4.430 0.164 RESID 33 (D): CA 58.770 58.770 58.958 -0.188 RESID 33 (D): CB 37.192 37.192 39.864 -2.672 RESID 33 (D): H 9.280 9.280 8.996 0.284 RESID 34 (P): HA 4.268 4.268 4.652 -0.384 RESID 34 (P): CA 65.956 65.956 65.434 0.522 RESID 34 (P): CB 31.185 31.185 31.236 -0.051 RESID 35 (E): N 116.576 116.576 118.908 -2.332 RESID 35 (E): HA 3.936 3.936 4.154 -0.218 RESID 35 (E): CA 58.500 58.500 59.474 -0.974 RESID 35 (E): CB 29.201 29.201 29.235 -0.034 RESID 35 (E): H 7.019 7.019 8.539 -1.520 RESID 36 (I): N 122.127 122.127 119.652 2.475 RESID 36 (I): HA 3.606 3.606 3.676 -0.070 RESID 36 (I): CA 65.649 65.649 65.651 -0.002 RESID 36 (I): CB 38.181 38.181 38.095 0.086 RESID 36 (I): H 8.369 8.369 8.395 -0.026 RESID 37 (E): N 117.968 117.968 119.896 -1.928 RESID 37 (E): HA 3.924 3.924 3.280 0.644 RESID 37 (E): CA 59.520 59.520 59.241 0.279 RESID 37 (E): CB 28.326 28.326 28.568 -0.242 RESID 37 (E): H 8.353 8.353 8.296 0.057 RESID 38 (K): N 118.828 118.828 120.056 -1.228 RESID 38 (K): HA 4.094 4.094 3.136 0.958 RESID 38 (K): CA 59.700 59.700 59.352 0.348 RESID 38 (K): CB 32.180 32.180 32.192 -0.012 RESID 38 (K): H 7.520 7.520 7.715 -0.195 RESID 39 (D): N 120.922 120.922 120.101 0.821 RESID 39 (D): HA 4.447 4.447 4.375 0.072 RESID 39 (D): CA 56.500 56.500 57.196 -0.696 RESID 39 (D): CB 38.908 38.908 40.882 -1.974 RESID 39 (D): H 7.848 7.848 7.459 0.389 RESID 40 (L): N 123.185 123.185 120.282 2.903 RESID 40 (L): HA 4.148 4.148 4.309 -0.161 RESID 40 (L): CA 58.298 58.298 58.377 -0.079 RESID 40 (L): CB 42.370 42.370 41.180 1.190 RESID 40 (L): H 8.976 8.976 8.120 0.856 RESID 41 (D): N 119.246 119.246 118.869 0.377 RESID 41 (D): HA 4.227 4.227 4.219 0.008 RESID 41 (D): CA 56.998 56.998 57.290 -0.292 RESID 41 (D): CB 39.586 39.586 40.483 -0.898 RESID 41 (D): H 8.611 8.611 7.847 0.764 RESID 42 (A): N 119.387 119.387 122.374 -2.987 RESID 42 (A): HA 4.066 4.066 4.178 -0.112 RESID 42 (A): CA 54.622 54.622 55.021 -0.399 RESID 42 (A): CB 18.006 18.006 18.301 -0.295 RESID 42 (A): H 7.614 7.614 7.893 -0.279 RESID 43 (W): N 120.382 120.382 116.189 4.193 RESID 43 (W): HA 4.227 4.227 4.499 -0.272 RESID 43 (W): CA 61.613 61.613 57.630 3.983 RESID 43 (W): CB 28.230 28.230 29.417 -1.187 RESID 43 (W): H 8.121 8.121 7.453 0.668 RESID 44 (V): N 120.028 120.028 122.914 -2.886 RESID 44 (V): HA 2.863 2.863 2.789 0.074 RESID 44 (V): CA 65.694 65.694 65.507 0.187 RESID 44 (V): CB 30.825 30.825 31.075 -0.250 RESID 44 (V): H 9.040 9.040 7.331 1.709 RESID 45 (D): N 118.438 118.438 118.379 0.059 RESID 45 (D): HA 4.319 4.319 4.275 0.044 RESID 45 (D): CA 56.000 56.000 56.312 -0.312 RESID 45 (D): CB 38.500 38.500 40.784 -2.284 RESID 45 (D): H 7.485 7.485 8.196 -0.711 RESID 46 (T): N 110.299 110.299 113.221 -2.922 RESID 46 (T): HA 4.180 4.180 4.287 -0.107 RESID 46 (T): CA 63.252 63.252 63.042 0.210 RESID 46 (T): CB 70.112 70.112 69.330 0.782 RESID 46 (T): H 7.580 7.580 7.626 -0.046 RESID 47 (L): N 120.158 120.158 122.050 -1.892 RESID 47 (L): HA 3.838 3.838 4.182 -0.344 RESID 47 (L): CA 55.604 55.604 56.489 -0.885 RESID 47 (L): CB 43.115 43.115 42.528 0.587 RESID 47 (L): H 7.022 7.022 7.615 -0.593 RESID 48 (G): N 104.927 104.927 106.461 -1.534 RESID 48 (G): CA 44.500 44.500 44.670 -0.171 RESID 48 (G): H 7.667 7.667 8.300 -0.633 RESID 49 (G): N 108.141 108.141 111.338 -3.197 RESID 49 (G): CA 46.819 46.819 44.899 1.920 RESID 49 (G): H 8.533 8.533 7.450 1.083 RESID 50 (D): N 122.133 122.133 120.417 1.716 RESID 50 (D): HA 4.821 4.821 4.319 0.502 RESID 50 (D): CA 52.962 52.962 55.834 -2.873 RESID 50 (D): CB 39.400 39.400 40.818 -1.418 RESID 50 (D): H 8.335 8.335 8.453 -0.118 RESID 51 (Y): N 116.727 116.727 118.321 -1.594 RESID 51 (Y): HA 4.026 4.026 4.074 -0.048 RESID 51 (Y): CA 62.982 62.982 58.639 4.343 RESID 51 (Y): CB 38.425 38.425 36.670 1.755 RESID 51 (Y): H 7.307 7.307 7.391 -0.084 RESID 52 (K): N 119.945 119.945 119.799 0.146 RESID 52 (K): HA 3.881 3.881 3.950 -0.069 RESID 52 (K): CA 60.138 60.138 59.717 0.422 RESID 52 (K): CB 32.016 32.016 31.721 0.295 RESID 52 (K): H 8.370 8.370 8.232 0.138 RESID 53 (A): N 121.977 121.977 121.956 0.021 RESID 53 (A): HA 4.098 4.098 4.426 -0.328 RESID 53 (A): CA 55.203 55.203 54.735 0.468 RESID 53 (A): CB 17.795 17.795 18.389 -0.594 RESID 53 (A): H 7.913 7.913 7.964 -0.051 RESID 54 (K): N 117.600 117.600 119.742 -2.142 RESID 54 (K): HA 4.075 4.075 4.021 0.054 RESID 54 (K): CA 59.428 59.428 59.306 0.122 RESID 54 (K): CB 33.451 33.451 32.096 1.355 RESID 54 (K): H 7.963 7.963 7.752 0.211 RESID 55 (F): N 123.083 123.083 120.996 2.087 RESID 55 (F): HA 3.917 3.917 4.762 -0.845 RESID 55 (F): CA 60.008 60.008 61.386 -1.378 RESID 55 (F): CB 39.665 39.665 39.449 0.216 RESID 55 (F): H 8.967 8.967 8.369 0.598 RESID 56 (E): N 118.603 118.603 117.896 0.707 RESID 56 (E): HA 3.705 3.705 3.890 -0.185 RESID 56 (E): CA 58.898 58.898 59.464 -0.566 RESID 56 (E): CB 27.915 27.915 29.263 -1.348 RESID 56 (E): H 8.514 8.514 8.533 -0.019 RESID 57 (T): N 117.055 117.055 115.753 1.302 RESID 57 (T): HA 3.803 3.803 4.120 -0.317 RESID 57 (T): CA 66.912 66.912 66.140 0.772 RESID 57 (T): CB 68.800 68.800 68.954 -0.154 RESID 57 (T): H 7.997 7.997 7.989 0.008 RESID 58 (F): N 123.608 123.608 123.426 0.182 RESID 58 (F): HA 4.310 4.310 4.129 0.181 RESID 58 (F): CA 60.800 60.800 60.523 0.277 RESID 58 (F): CB 38.994 38.994 38.600 0.394 RESID 58 (F): H 7.898 7.898 8.686 -0.788 RESID 59 (K): N 119.410 119.410 118.905 0.505 RESID 59 (K): HA 3.411 3.411 3.038 0.373 RESID 59 (K): CA 59.959 59.959 59.672 0.286 RESID 59 (K): CB 31.609 31.609 31.889 -0.280 RESID 59 (K): H 8.337 8.337 7.757 0.580 RESID 60 (K): N 119.497 119.497 118.436 1.061 RESID 60 (K): HA 3.837 3.837 3.866 -0.029 RESID 60 (K): CA 59.698 59.698 59.212 0.486 RESID 60 (K): CB 32.297 32.297 32.010 0.287 RESID 60 (K): H 7.612 7.612 7.345 0.267 RESID 61 (E): N 120.540 120.540 119.882 0.658 RESID 61 (E): HA 3.998 3.998 3.926 0.072 RESID 61 (E): CA 58.700 58.700 59.691 -0.991 RESID 61 (E): CB 28.053 28.053 29.595 -1.542 RESID 61 (E): H 8.071 8.071 8.312 -0.241 RESID 62 (M): N 121.290 121.290 119.624 1.666 RESID 62 (M): HA 4.097 4.097 4.082 0.015 RESID 62 (M): CA 57.200 57.200 58.152 -0.952 RESID 62 (M): CB 31.803 31.803 32.037 -0.234 RESID 62 (M): H 8.133 8.133 8.467 -0.334 RESID 63 (K): N 120.378 120.378 119.741 0.637 RESID 63 (K): HA 3.945 3.945 3.857 0.088 RESID 63 (K): CA 59.000 59.000 59.935 -0.935 RESID 63 (K): CB 32.010 32.010 32.236 -0.226 RESID 63 (K): H 7.842 7.842 7.893 -0.051 RESID 64 (A): N 122.025 122.025 121.980 0.045 RESID 64 (A): HA 4.140 4.140 3.989 0.151 RESID 64 (A): CA 54.860 54.860 55.272 -0.412 RESID 64 (A): CB 17.803 17.803 18.355 -0.552 RESID 64 (A): H 7.664 7.664 8.091 -0.427 RESID 65 (K): N 119.948 119.948 119.141 0.807 RESID 65 (K): HA 3.999 3.999 3.906 0.093 RESID 65 (K): CA 58.722 58.722 60.040 -1.318 RESID 65 (K): CB 31.998 31.998 32.456 -0.458 RESID 65 (K): H 7.982 7.982 8.091 -0.109 RESID 66 (E): N 118.632 118.632 119.232 -0.600 RESID 66 (E): HA 4.034 4.034 3.932 0.102 RESID 66 (E): CA 58.922 58.922 59.631 -0.709 RESID 66 (E): CB 27.846 27.846 29.552 -1.706 RESID 66 (E): H 8.261 8.261 8.385 -0.124 RESID 67 (A): HA 4.181 4.181 3.921 0.260 RESID 67 (A): CA 54.887 54.887 55.424 -0.537 RESID 67 (A): CB 17.858 17.858 18.170 -0.312 RESID 68 (E): N 119.398 119.398 119.372 0.026 RESID 68 (E): HA 3.911 3.911 3.979 -0.068 RESID 68 (E): CA 58.632 58.632 59.404 -0.772 RESID 68 (E): CB 28.262 28.262 29.760 -1.498 RESID 68 (E): H 7.829 7.829 7.969 -0.140 RESID 69 (L): N 119.871 119.871 120.833 -0.962 RESID 69 (L): HA 4.038 4.038 3.998 0.040 RESID 69 (L): CA 58.087 58.087 58.349 -0.262 RESID 69 (L): CB 41.580 41.580 41.799 -0.219 RESID 69 (L): H 8.428 8.428 8.216 0.212 RESID 70 (A): N 122.464 122.464 121.221 1.243 RESID 70 (A): HA 4.160 4.160 3.923 0.237 RESID 70 (A): CA 54.831 54.831 55.181 -0.350 RESID 70 (A): CB 18.000 18.000 18.198 -0.198 RESID 70 (A): H 8.091 8.091 8.416 -0.325 RESID 71 (K): N 119.708 119.708 119.993 -0.285 RESID 71 (K): HA 4.087 4.087 4.019 0.068 RESID 71 (K): CA 58.836 58.836 59.657 -0.821 RESID 71 (K): CB 31.610 31.610 32.590 -0.980 RESID 71 (K): H 7.674 7.674 8.281 -0.607 RESID 72 (A): N 122.287 122.287 121.042 1.245 RESID 72 (A): HA 4.131 4.131 4.078 0.053 RESID 72 (A): CA 54.745 54.745 55.248 -0.503 RESID 72 (A): CB 17.735 17.735 18.188 -0.453 RESID 72 (A): H 7.902 7.902 8.055 -0.153 RESID 73 (H): N 118.207 118.207 118.051 0.156 RESID 73 (H): HA 4.393 4.393 4.193 0.200 RESID 73 (H): CA 58.011 58.011 60.373 -2.362 RESID 73 (H): CB 28.480 28.480 29.538 -1.058 RESID 73 (H): H 8.458 8.458 8.713 -0.255 RESID 74 (E): N 119.264 119.264 119.459 -0.195 RESID 74 (E): HA 3.906 3.906 3.899 0.007 RESID 74 (E): CA 58.828 58.828 59.940 -1.112 RESID 74 (E): CB 27.939 27.939 29.498 -1.559 RESID 74 (E): H 8.226 8.226 8.640 -0.414 RESID 75 (E): N 122.303 122.303 119.084 3.219 RESID 75 (E): HA 4.083 4.083 4.044 0.039 RESID 75 (E): CA 58.251 58.251 59.272 -1.021 RESID 75 (E): CB 28.219 28.219 29.614 -1.395 RESID 75 (E): H 7.919 7.919 8.071 -0.152 RESID 76 (A): N 121.624 121.624 121.074 0.550 RESID 76 (A): HA 3.997 3.997 4.162 -0.165 RESID 76 (A): CA 54.697 54.697 54.696 0.001 RESID 76 (A): CB 17.587 17.587 18.653 -1.066 RESID 76 (A): H 7.671 7.671 7.847 -0.176 RESID 77 (V): N 119.173 119.173 119.304 -0.131 RESID 77 (V): HA 3.804 3.804 3.684 0.120 RESID 77 (V): CA 64.432 64.432 65.278 -0.846 RESID 77 (V): CB 32.372 32.372 31.330 1.042 RESID 77 (V): H 8.045 8.045 8.374 -0.329 RESID 78 (A): N 126.902 126.902 122.627 4.275 RESID 78 (A): HA 4.044 4.044 4.056 -0.012 RESID 78 (A): CA 54.153 54.153 54.971 -0.819 RESID 78 (A): CB 18.323 18.323 18.442 -0.119 RESID 78 (A): H 8.138 8.138 7.830 0.308 RESID 79 (K): N 114.908 114.908 116.816 -1.908 RESID 79 (K): HA 4.313 4.313 4.296 0.017 RESID 79 (K): CA 55.600 55.600 56.791 -1.190 RESID 79 (K): CB 32.718 32.718 32.396 0.322 RESID 79 (K): H 7.198 7.198 7.703 -0.505 RESID 80 (M): N 120.096 120.096 120.461 -0.365 RESID 80 (M): HA 4.418 4.418 4.636 -0.218 RESID 80 (M): CA 56.500 56.500 54.334 2.166 RESID 80 (M): CB 33.887 33.887 32.318 1.569 RESID 80 (M): H 7.541 7.541 7.839 -0.298 RESID 81 (T): N 113.534 113.534 112.807 0.727 RESID 81 (T): HA 4.346 4.346 4.372 -0.026 RESID 81 (T): CA 61.327 61.327 61.252 0.076 RESID 81 (T): CB 68.579 68.579 67.900 0.679 RESID 81 (T): H 9.290 9.290 8.176 1.114 RESID 82 (P): HA 4.052 4.052 4.254 -0.202 RESID 82 (P): CA 65.940 65.940 65.466 0.474 RESID 82 (P): CB 31.828 31.828 31.988 -0.160 RESID 83 (E): N 116.084 116.084 119.361 -3.277 RESID 83 (E): HA 3.967 3.967 4.129 -0.162 RESID 83 (E): CA 59.600 59.600 59.105 0.495 RESID 83 (E): CB 28.316 28.316 28.453 -0.137 RESID 83 (E): H 8.662 8.662 8.904 -0.242 RESID 84 (A): N 124.175 124.175 122.590 1.585 RESID 84 (A): HA 4.057 4.057 4.072 -0.015 RESID 84 (A): CA 55.000 55.000 54.958 0.042 RESID 84 (A): CB 18.595 18.595 18.285 0.310 RESID 84 (A): H 7.695 7.695 8.198 -0.503 RESID 85 (K): N 118.796 118.796 119.275 -0.479 RESID 85 (K): HA 3.760 3.760 3.941 -0.181 RESID 85 (K): CA 60.277 60.277 59.486 0.791 RESID 85 (K): CB 32.764 32.764 32.122 0.642 RESID 85 (K): H 8.529 8.529 7.627 0.902 RESID 86 (K): N 119.995 119.995 118.531 1.464 RESID 86 (K): HA 4.003 4.003 3.999 0.004 RESID 86 (K): CA 59.200 59.200 59.288 -0.088 RESID 86 (K): CB 32.356 32.356 32.059 0.297 RESID 86 (K): H 7.835 7.835 7.582 0.253 RESID 87 (A): N 121.918 121.918 122.123 -0.205 RESID 87 (A): HA 4.089 4.089 4.036 0.053 RESID 87 (A): CA 54.663 54.663 55.251 -0.588 RESID 87 (A): CB 18.759 18.759 18.306 0.453 RESID 87 (A): H 7.564 7.564 8.185 -0.621 RESID 88 (D): N 116.921 116.921 119.354 -2.433 RESID 88 (D): HA 4.187 4.187 4.369 -0.182 RESID 88 (D): CA 57.581 57.581 58.341 -0.760 RESID 88 (D): CB 41.453 41.453 40.717 0.736 RESID 88 (D): H 8.819 8.819 8.496 0.323 RESID 89 (A): N 122.006 122.006 123.233 -1.227 RESID 89 (A): HA 4.066 4.066 4.262 -0.196 RESID 89 (A): CA 55.187 55.187 54.965 0.222 RESID 89 (A): CB 17.760 17.760 18.467 -0.707 RESID 89 (A): H 7.993 7.993 8.362 -0.369 RESID 90 (E): N 118.271 118.271 119.063 -0.792 RESID 90 (E): HA 4.009 4.009 4.030 -0.021 RESID 90 (E): CA 58.693 58.693 59.483 -0.790 RESID 90 (E): CB 28.499 28.499 29.392 -0.893 RESID 90 (E): H 7.748 7.748 8.016 -0.268 RESID 91 (L): N 120.597 120.597 120.692 -0.095 RESID 91 (L): HA 3.963 3.963 3.997 -0.034 RESID 91 (L): CA 58.115 58.115 58.316 -0.202 RESID 91 (L): CB 41.618 41.618 42.034 -0.416 RESID 91 (L): H 8.433 8.433 8.263 0.170 RESID 92 (S): N 115.986 115.986 114.290 1.696 RESID 92 (S): HA 4.029 4.029 4.184 -0.155 RESID 92 (S): CA 61.657 61.657 61.871 -0.214 RESID 92 (S): CB 62.726 62.726 63.089 -0.362 RESID 92 (S): H 8.553 8.553 8.265 0.288 RESID 93 (K): N 120.638 120.638 120.341 0.297 RESID 93 (K): HA 3.854 3.854 4.137 -0.283 RESID 93 (K): CA 59.000 59.000 58.908 0.092 RESID 93 (K): CB 32.243 32.243 32.164 0.079 RESID 93 (K): H 7.466 7.466 8.074 -0.608 RESID 94 (I): N 118.236 118.236 121.198 -2.962 RESID 94 (I): HA 3.733 3.733 3.880 -0.147 RESID 94 (I): CA 63.836 63.836 63.117 0.718 RESID 94 (I): CB 38.142 38.142 37.999 0.143 RESID 94 (I): H 7.157 7.157 8.026 -0.869 RESID 95 (A): N 119.817 119.817 121.898 -2.081 RESID 95 (A): HA 3.812 3.812 4.024 -0.212 RESID 95 (A): CA 55.322 55.322 54.737 0.585 RESID 95 (A): CB 18.397 18.397 18.445 -0.048 RESID 95 (A): H 7.829 7.829 7.983 -0.154 RESID 96 (E): N 113.237 113.237 113.620 -0.383 RESID 96 (E): HA 4.269 4.269 4.351 -0.083 RESID 96 (E): CA 54.700 54.700 56.271 -1.571 RESID 96 (E): CB 28.568 28.568 30.404 -1.836 RESID 96 (E): H 7.550 7.550 7.854 -0.304 RESID 97 (D): N 120.540 120.540 119.633 0.907 RESID 97 (D): HA 4.432 4.432 4.824 -0.392 RESID 97 (D): CA 54.130 54.130 53.726 0.404 RESID 97 (D): CB 39.731 39.731 42.676 -2.945 RESID 97 (D): H 7.272 7.272 7.731 -0.459 RESID 98 (D): N 125.783 125.783 123.640 2.143 RESID 98 (D): HA 4.657 4.657 4.487 0.170 RESID 98 (D): CA 54.640 54.640 55.527 -0.887 RESID 98 (D): CB 39.220 39.220 40.422 -1.202 RESID 98 (D): H 8.542 8.542 8.638 -0.096 RESID 99 (S): N 115.044 115.044 114.850 0.194 RESID 99 (S): HA 4.401 4.401 4.474 -0.073 RESID 99 (S): CA 59.404 59.404 58.345 1.059 RESID 99 (S): CB 64.033 64.033 63.439 0.594 RESID 99 (S): H 8.799 8.799 8.222 0.577 RESID 100 (L): N 121.409 121.409 122.301 -0.892 RESID 100 (L): HA 4.652 4.652 4.284 0.368 RESID 100 (L): CA 52.837 52.837 54.654 -1.817 RESID 100 (L): CB 45.132 45.132 42.712 2.420 RESID 100 (L): H 7.105 7.105 7.526 -0.421 RESID 101 (N): N 121.800 121.800 118.386 3.414 RESID 101 (N): HA 4.701 4.701 4.726 -0.025 RESID 101 (N): CA 51.205 51.205 53.260 -2.055 RESID 101 (N): CB 38.435 38.435 39.203 -0.768 RESID 101 (N): H 8.632 8.632 8.388 0.244 RESID 102 (G): N 105.125 105.125 110.486 -5.361 RESID 102 (G): CA 48.004 48.004 44.935 3.069 RESID 102 (G): H 8.687 8.687 8.784 -0.097 RESID 103 (I): N 123.494 123.494 124.681 -1.187 RESID 103 (I): HA 3.824 3.824 3.735 0.089 RESID 103 (I): CA 64.189 64.189 62.320 1.869 RESID 103 (I): CB 38.158 38.158 37.840 0.318 RESID 103 (I): H 7.677 7.677 7.752 -0.075 RESID 104 (Q): N 120.535 120.535 118.535 2.000 RESID 104 (Q): HA 4.018 4.018 3.864 0.154 RESID 104 (Q): CA 58.376 58.376 59.405 -1.029 RESID 104 (Q): CB 28.031 28.031 28.188 -0.157 RESID 104 (Q): H 8.428 8.428 8.685 -0.257 RESID 105 (K): N 118.211 118.211 119.092 -0.881 RESID 105 (K): HA 3.615 3.615 4.020 -0.405 RESID 105 (K): CA 60.525 60.525 59.668 0.857 RESID 105 (K): CB 33.527 33.527 31.984 1.543 RESID 105 (K): H 8.563 8.563 7.879 0.684 RESID 106 (A): HA 3.940 3.940 4.159 -0.219 RESID 106 (A): CA 51.537 51.537 54.788 -3.251 RESID 106 (A): CB 19.300 19.300 17.871 1.429 RESID 107 (Q): N 117.717 117.717 119.303 -1.586 RESID 107 (Q): HA 4.556 4.556 4.045 0.511 RESID 107 (Q): CA 55.000 55.000 58.689 -3.689 RESID 107 (Q): CB 28.769 28.769 28.305 0.464 RESID 107 (Q): H 8.666 8.666 8.498 0.168 RESID 108 (K): N 120.998 120.998 120.295 0.703 RESID 108 (K): HA 3.994 3.994 3.988 0.006 RESID 108 (K): CA 59.519 59.519 59.728 -0.209 RESID 108 (K): CB 32.635 32.635 32.245 0.390 RESID 108 (K): H 8.065 8.065 7.880 0.185 RESID 109 (I): N 120.913 120.913 119.688 1.225 RESID 109 (I): HA 3.493 3.493 3.674 -0.181 RESID 109 (I): CA 65.669 65.669 64.681 0.988 RESID 109 (I): CB 38.153 38.153 36.770 1.383 RESID 109 (I): H 8.560 8.560 8.282 0.278 RESID 110 (Q): N 118.820 118.820 118.873 -0.053 RESID 110 (Q): HA 3.993 3.993 4.038 -0.045 RESID 110 (Q): CA 58.900 58.900 59.257 -0.356 RESID 110 (Q): CB 28.128 28.128 28.564 -0.436 RESID 110 (Q): H 8.130 8.130 8.485 -0.355 RESID 111 (A): N 120.358 120.358 122.558 -2.200 RESID 111 (A): HA 4.031 4.031 4.110 -0.079 RESID 111 (A): CA 54.800 54.800 55.163 -0.363 RESID 111 (A): CB 17.970 17.970 18.565 -0.595 RESID 111 (A): H 7.655 7.655 8.103 -0.448 RESID 112 (I): N 117.936 117.936 116.105 1.831 RESID 112 (I): HA 3.730 3.730 3.904 -0.174 RESID 112 (I): CA 63.853 63.853 63.234 0.619 RESID 112 (I): CB 38.161 38.161 37.347 0.814 RESID 112 (I): H 7.486 7.486 8.054 -0.568 RESID 113 (Y): N 121.429 121.429 121.370 0.059 RESID 113 (Y): HA 3.887 3.887 4.063 -0.176 RESID 113 (Y): CA 62.354 62.354 61.640 0.714 RESID 113 (Y): CB 38.513 38.513 38.552 -0.039 RESID 113 (Y): H 8.601 8.601 8.226 0.375 RESID 114 (K): N 115.456 115.456 117.486 -2.030 RESID 114 (K): HA 4.048 4.048 4.033 0.015 RESID 114 (K): CA 58.800 58.800 58.037 0.763 RESID 114 (K): CB 32.601 32.601 32.785 -0.183 RESID 114 (K): H 7.882 7.882 8.051 -0.169 RESID 115 (T): N 106.935 106.935 111.798 -4.863 RESID 115 (T): HA 4.338 4.338 4.431 -0.093 RESID 115 (T): CA 61.624 61.624 60.431 1.192 RESID 115 (T): CB 70.127 70.127 68.807 1.320 RESID 115 (T): H 7.450 7.450 7.326 0.124 RESID 116 (L): N 123.049 123.049 124.817 -1.768 RESID 116 (L): HA 4.498 4.498 4.288 0.210 RESID 116 (L): CA 52.733 52.733 55.223 -2.490 RESID 116 (L): CB 41.762 41.762 41.822 -0.060 RESID 116 (L): H 7.238 7.238 7.665 -0.427 RESID 117 (P): HA 4.482 4.482 4.457 0.025 RESID 117 (P): CA 62.190 62.190 62.236 -0.046 RESID 117 (P): CB 32.454 32.454 32.718 -0.265 RESID 118 (Q): N 124.699 124.699 121.216 3.483 RESID 118 (Q): HA 3.599 3.599 3.963 -0.364 RESID 118 (Q): CB 28.200 28.200 27.917 0.283 RESID 118 (Q): H 8.997 8.997 8.807 0.190 RESID 119 (S): N 112.132 112.132 115.996 -3.864 RESID 119 (S): HA 3.870 3.870 4.225 -0.355 RESID 119 (S): CA 61.300 61.300 61.763 -0.463 RESID 119 (S): CB 61.791 61.791 62.513 -0.722 RESID 119 (S): H 8.756 8.756 8.556 0.200 RESID 120 (V): N 123.339 123.339 122.494 0.845 RESID 120 (V): HA 3.823 3.823 3.787 0.036 RESID 120 (V): CA 65.403 65.403 65.392 0.011 RESID 120 (V): CB 31.735 31.735 31.520 0.215 RESID 120 (V): H 6.866 6.866 7.590 -0.724 RESID 121 (K): N 120.053 120.053 120.046 0.007 RESID 121 (K): HA 3.655 3.655 3.918 -0.263 RESID 121 (K): CA 61.064 61.064 59.766 1.298 RESID 121 (K): CB 31.951 31.951 31.803 0.148 RESID 121 (K): H 7.805 7.805 7.948 -0.143 RESID 122 (D): N 117.269 117.269 118.874 -1.605 RESID 122 (D): HA 4.295 4.295 4.388 -0.093 RESID 122 (D): CA 56.694 56.694 57.627 -0.933 RESID 122 (D): CB 39.047 39.047 41.192 -2.145 RESID 122 (D): H 8.520 8.520 8.229 0.291 RESID 123 (E): N 119.790 119.790 119.086 0.704 RESID 123 (E): HA 3.988 3.988 4.049 -0.061 RESID 123 (E): CA 59.663 59.663 58.978 0.685 RESID 123 (E): CB 30.790 30.790 29.765 1.025 RESID 123 (E): H 7.499 7.499 8.156 -0.657 RESID 124 (L): N 118.211 118.211 117.700 0.511 RESID 124 (L): HA 3.993 3.993 4.621 -0.628 RESID 124 (L): CA 57.210 57.210 56.369 0.841 RESID 124 (L): CB 41.597 41.597 42.101 -0.504 RESID 124 (L): H 8.020 8.020 8.086 -0.066 RESID 125 (E): N 117.899 117.899 120.546 -2.647 RESID 125 (E): HA 4.018 4.018 3.973 0.045 RESID 125 (E): CA 57.727 57.727 59.233 -1.506 RESID 125 (E): CB 28.412 28.412 29.322 -0.910 RESID 125 (E): H 8.060 8.060 8.259 -0.199 RESID 126 (K): N 118.123 118.123 117.527 0.596 RESID 126 (K): HA 4.101 4.101 4.317 -0.216 RESID 126 (K): CA 57.453 57.453 56.690 0.763 RESID 126 (K): CB 32.551 32.551 33.879 -1.328 RESID 126 (K): H 7.657 7.657 7.918 -0.261 RESID 127 (G): N 106.728 106.728 106.186 0.542 RESID 127 (G): CA 45.447 45.447 44.595 0.852 RESID 127 (G): H 7.880 7.880 7.593 0.287 RESID 128 (I): N 117.946 117.946 117.128 0.818 RESID 128 (I): HA 4.106 4.106 4.482 -0.376 RESID 128 (I): CA 61.075 61.075 60.195 0.880 RESID 128 (I): CB 38.968 38.968 37.005 1.963 RESID 128 (I): H 7.816 7.816 8.309 -0.493 RESID 129 (G): N 111.473 111.473 112.220 -0.747 RESID 129 (G): CA 44.442 44.442 44.816 -0.374 RESID 129 (G): H 7.950 7.950 8.460 -0.510 RESID 130 (P): HA 4.283 4.283 4.395 -0.112 RESID 130 (P): CA 62.850 62.850 63.110 -0.260 RESID 130 (P): CB 31.610 31.610 32.384 -0.774 RESID 131 (A): N 123.923 123.923 127.512 -3.589 RESID 131 (A): HA 4.163 4.163 4.450 -0.287 RESID 131 (A): CA 52.313 52.313 51.730 0.583 RESID 131 (A): CB 19.000 19.000 19.957 -0.957 RESID 131 (A): H 8.198 8.198 8.447 -0.249 RESID 132 (V): N 119.517 119.517 124.923 -5.406 RESID 132 (V): HA 4.269 4.269 4.497 -0.228 RESID 132 (V): CA 59.423 59.423 59.947 -0.524 RESID 132 (V): CB 32.560 32.560 34.040 -1.480 RESID 132 (V): H 7.825 7.825 8.756 -0.931 RESID 133 (P): HA 4.275 4.275 4.470 -0.195 RESID 133 (P): CA 63.262 63.262 63.973 -0.711 RESID 133 (P): CB 31.829 31.829 32.264 -0.435 N HA C CA CB H RESID 3 (T): -0.757 -0.354 ----- -0.634 0.499 -0.404 RESID 4 (P): ----- -0.201 ----- -0.471 -1.248 ----- RESID 8 (P): ----- 0.847 ----- 3.319 0.962 ----- RESID 9 (F): -15.350 0.437 ----- -2.364 -1.726 -2.263 RESID 10 (L): 4.579 -0.024 ----- -0.051 3.363 -0.398 RESID 11 (A): 0.714 -0.059 ----- 1.028 -0.707 -0.398 RESID 12 (G): 3.441 ----- ----- 0.290 ----- 0.472 RESID 13 (A): -0.109 -0.484 ----- 0.464 -2.266 -0.015 RESID 14 (P): ----- -0.160 ----- 0.287 -0.122 ----- RESID 15 (Q): 2.247 -0.050 ----- -1.043 0.230 0.067 RESID 16 (D): -2.858 -0.165 ----- -0.768 -2.116 0.348 RESID 17 (V): 3.345 0.041 ----- 0.239 -0.510 -0.366 RESID 18 (V): -1.202 -0.414 ----- -0.066 0.165 -1.045 RESID 19 (K): -2.722 -0.032 ----- 0.587 0.737 0.225 RESID 20 (A): -0.760 0.095 ----- 0.159 0.324 -0.098 RESID 21 (F): 1.851 -1.186 ----- 0.007 -0.838 -0.606 RESID 22 (F): -2.826 0.524 ----- 1.110 0.086 -0.705 RESID 23 (E): 0.459 0.028 ----- -0.980 -1.546 -0.080 RESID 24 (L): 3.269 -0.271 ----- 0.423 -1.054 -0.416 RESID 25 (L): -2.249 -0.392 ----- -0.625 -0.809 -0.905 RESID 26 (K): -0.550 -0.017 ----- -0.477 0.417 -0.906 RESID 27 (K): 3.097 -0.183 ----- 0.418 -0.498 0.341 RESID 28 (D): -1.859 -0.314 ----- -0.834 -2.951 0.107 RESID 29 (E): 0.284 -0.054 ----- 0.765 -0.505 -0.445 RESID 30 (T): -2.260 0.014 ----- -0.850 -0.178 -0.154 RESID 31 (K): -1.178 -0.020 ----- 0.506 0.983 0.180 RESID 32 (T): -2.319 -0.257 ----- 0.370 -0.107 -0.100 RESID 33 (D): -2.399 0.164 ----- -0.188 -2.672 0.284 RESID 34 (P): ----- -0.384 ----- 0.522 -0.051 ----- RESID 35 (E): -2.332 -0.218 ----- -0.974 -0.034 -1.520 RESID 36 (I): 2.475 -0.070 ----- -0.002 0.086 -0.026 RESID 37 (E): -1.928 0.644 ----- 0.279 -0.242 0.057 RESID 38 (K): -1.228 0.958 ----- 0.348 -0.012 -0.195 RESID 39 (D): 0.821 0.072 ----- -0.696 -1.974 0.389 RESID 40 (L): 2.903 -0.161 ----- -0.079 1.190 0.856 RESID 41 (D): 0.377 0.008 ----- -0.292 -0.898 0.764 RESID 42 (A): -2.987 -0.112 ----- -0.399 -0.295 -0.279 RESID 43 (W): 4.193 -0.272 ----- 3.983 -1.187 0.668 RESID 44 (V): -2.886 0.074 ----- 0.187 -0.250 1.709 RESID 45 (D): 0.059 0.044 ----- -0.312 -2.284 -0.711 RESID 46 (T): -2.922 -0.107 ----- 0.210 0.782 -0.046 RESID 47 (L): -1.892 -0.344 ----- -0.885 0.587 -0.593 RESID 48 (G): -1.534 ----- ----- -0.171 ----- -0.633 RESID 49 (G): -3.197 ----- ----- 1.920 ----- 1.083 RESID 50 (D): 1.716 0.502 ----- -2.873 -1.418 -0.118 RESID 51 (Y): -1.594 -0.048 ----- 4.343 1.755 -0.084 RESID 52 (K): 0.146 -0.069 ----- 0.422 0.295 0.138 RESID 53 (A): 0.021 -0.328 ----- 0.468 -0.594 -0.051 RESID 54 (K): -2.142 0.054 ----- 0.122 1.355 0.211 RESID 55 (F): 2.087 -0.845 ----- -1.378 0.216 0.598 RESID 56 (E): 0.707 -0.185 ----- -0.566 -1.348 -0.019 RESID 57 (T): 1.302 -0.317 ----- 0.772 -0.154 0.008 RESID 58 (F): 0.182 0.181 ----- 0.277 0.394 -0.788 RESID 59 (K): 0.505 0.373 ----- 0.286 -0.280 0.580 RESID 60 (K): 1.061 -0.029 ----- 0.486 0.287 0.267 RESID 61 (E): 0.658 0.072 ----- -0.991 -1.542 -0.241 RESID 62 (M): 1.666 0.015 ----- -0.952 -0.234 -0.334 RESID 63 (K): 0.637 0.088 ----- -0.935 -0.226 -0.051 RESID 64 (A): 0.045 0.151 ----- -0.412 -0.552 -0.427 RESID 65 (K): 0.807 0.093 ----- -1.318 -0.458 -0.109 RESID 66 (E): -0.600 0.102 ----- -0.709 -1.706 -0.124 RESID 67 (A): ----- 0.260 ----- -0.537 -0.312 ----- RESID 68 (E): 0.026 -0.068 ----- -0.772 -1.498 -0.140 RESID 69 (L): -0.962 0.040 ----- -0.262 -0.219 0.212 RESID 70 (A): 1.243 0.237 ----- -0.350 -0.198 -0.325 RESID 71 (K): -0.285 0.068 ----- -0.821 -0.980 -0.607 RESID 72 (A): 1.245 0.053 ----- -0.503 -0.453 -0.153 RESID 73 (H): 0.156 0.200 ----- -2.362 -1.058 -0.255 RESID 74 (E): -0.195 0.007 ----- -1.112 -1.559 -0.414 RESID 75 (E): 3.219 0.039 ----- -1.021 -1.395 -0.152 RESID 76 (A): 0.550 -0.165 ----- 0.001 -1.066 -0.176 RESID 77 (V): -0.131 0.120 ----- -0.846 1.042 -0.329 RESID 78 (A): 4.275 -0.012 ----- -0.819 -0.119 0.308 RESID 79 (K): -1.908 0.017 ----- -1.190 0.322 -0.505 RESID 80 (M): -0.365 -0.218 ----- 2.166 1.569 -0.298 RESID 81 (T): 0.727 -0.026 ----- 0.076 0.679 1.114 RESID 82 (P): ----- -0.202 ----- 0.474 -0.160 ----- RESID 83 (E): -3.277 -0.162 ----- 0.495 -0.137 -0.242 RESID 84 (A): 1.585 -0.015 ----- 0.042 0.310 -0.503 RESID 85 (K): -0.479 -0.181 ----- 0.791 0.642 0.902 RESID 86 (K): 1.464 0.004 ----- -0.088 0.297 0.253 RESID 87 (A): -0.205 0.053 ----- -0.588 0.453 -0.621 RESID 88 (D): -2.433 -0.182 ----- -0.760 0.736 0.323 RESID 89 (A): -1.227 -0.196 ----- 0.222 -0.707 -0.369 RESID 90 (E): -0.792 -0.021 ----- -0.790 -0.893 -0.268 RESID 91 (L): -0.095 -0.034 ----- -0.202 -0.416 0.170 RESID 92 (S): 1.696 -0.155 ----- -0.214 -0.362 0.288 RESID 93 (K): 0.297 -0.283 ----- 0.092 0.079 -0.608 RESID 94 (I): -2.962 -0.147 ----- 0.718 0.143 -0.869 RESID 95 (A): -2.081 -0.212 ----- 0.585 -0.048 -0.154 RESID 96 (E): -0.383 -0.083 ----- -1.571 -1.836 -0.304 RESID 97 (D): 0.907 -0.392 ----- 0.404 -2.945 -0.459 RESID 98 (D): 2.143 0.170 ----- -0.887 -1.202 -0.096 RESID 99 (S): 0.194 -0.073 ----- 1.059 0.594 0.577 RESID 100 (L): -0.892 0.368 ----- -1.817 2.420 -0.421 RESID 101 (N): 3.414 -0.025 ----- -2.055 -0.768 0.244 RESID 102 (G): -5.361 ----- ----- 3.069 ----- -0.097 RESID 103 (I): -1.187 0.089 ----- 1.869 0.318 -0.075 RESID 104 (Q): 2.000 0.154 ----- -1.029 -0.157 -0.257 RESID 105 (K): -0.881 -0.405 ----- 0.857 1.543 0.684 RESID 106 (A): ----- -0.219 ----- -3.251 1.429 ----- RESID 107 (Q): -1.586 0.511 ----- -3.689 0.464 0.168 RESID 108 (K): 0.703 0.006 ----- -0.209 0.390 0.185 RESID 109 (I): 1.225 -0.181 ----- 0.988 1.383 0.278 RESID 110 (Q): -0.053 -0.045 ----- -0.356 -0.436 -0.355 RESID 111 (A): -2.200 -0.079 ----- -0.363 -0.595 -0.448 RESID 112 (I): 1.831 -0.174 ----- 0.619 0.814 -0.568 RESID 113 (Y): 0.059 -0.176 ----- 0.714 -0.039 0.375 RESID 114 (K): -2.030 0.015 ----- 0.763 -0.183 -0.169 RESID 115 (T): -4.863 -0.093 ----- 1.192 1.320 0.124 RESID 116 (L): -1.768 0.210 ----- -2.490 -0.060 -0.427 RESID 117 (P): ----- 0.025 ----- -0.046 -0.265 ----- RESID 118 (Q): 3.483 -0.364 ----- ----- 0.283 0.190 RESID 119 (S): -3.864 -0.355 ----- -0.463 -0.722 0.200 RESID 120 (V): 0.845 0.036 ----- 0.011 0.215 -0.724 RESID 121 (K): 0.007 -0.263 ----- 1.298 0.148 -0.143 RESID 122 (D): -1.605 -0.093 ----- -0.933 -2.145 0.291 RESID 123 (E): 0.704 -0.061 ----- 0.685 1.025 -0.657 RESID 124 (L): 0.511 -0.628 ----- 0.841 -0.504 -0.066 RESID 125 (E): -2.647 0.045 ----- -1.506 -0.910 -0.199 RESID 126 (K): 0.596 -0.216 ----- 0.763 -1.328 -0.261 RESID 127 (G): 0.542 ----- ----- 0.852 ----- 0.287 RESID 128 (I): 0.818 -0.376 ----- 0.880 1.963 -0.493 RESID 129 (G): -0.747 ----- ----- -0.374 ----- -0.510 RESID 130 (P): ----- -0.112 ----- -0.260 -0.774 ----- RESID 131 (A): -3.589 -0.287 ----- 0.583 -0.957 -0.249 RESID 132 (V): -5.406 -0.228 ----- -0.524 -1.480 -0.931 RESID 133 (P): ----- -0.195 ----- -0.711 -0.435 ----- DATA CS_STAT_INFO N RMS: 2.480 ppm Count: 118 Average Difference: 0.330 +/- 2.469 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 135 Average Difference: 0.058 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.181 ppm Count: 128 Average Difference: 0.099 +/- 1.181 ppm DATA CS_STAT_INFO CB RMS: 1.109 ppm Count: 123 Average Difference: 0.262 +/- 1.082 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 119 Average Difference: 0.121 +/- 0.517 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.560 4.560 4.780 -0.220 RESID 2 (D): CA 53.200 53.200 54.395 -1.195 RESID 2 (D): CB 39.400 39.400 41.581 -2.181 RESID 2 (D): H 8.195 8.195 8.440 -0.245 RESID 3 (T): N 116.354 116.354 112.855 3.499 RESID 3 (T): HA 4.304 4.304 4.543 -0.238 RESID 3 (T): CA 59.975 59.975 59.498 0.477 RESID 3 (T): CB 69.280 69.280 69.537 -0.257 RESID 3 (T): H 7.870 7.870 7.486 0.384 RESID 4 (P): HA 4.481 4.481 4.731 -0.250 RESID 4 (P): CA 61.363 61.363 61.848 -0.485 RESID 4 (P): CB 29.998 29.998 31.113 -1.115 RESID 8 (P): HA 4.116 4.116 3.627 0.489 RESID 8 (P): CA 65.392 65.392 62.062 3.330 RESID 8 (P): CB 31.976 31.976 31.412 0.564 RESID 9 (F): N 109.414 109.414 124.918 -15.504 RESID 9 (F): HA 4.486 4.486 3.974 0.512 RESID 9 (F): CA 57.754 57.754 60.709 -2.954 RESID 9 (F): CB 37.396 37.396 39.043 -1.647 RESID 9 (F): H 6.203 6.203 8.529 -2.326 RESID 10 (L): N 117.913 117.913 113.661 4.252 RESID 10 (L): HA 4.295 4.295 4.361 -0.066 RESID 10 (L): CA 52.749 52.749 54.032 -1.283 RESID 10 (L): CB 42.361 42.361 40.862 1.499 RESID 10 (L): H 6.980 6.980 7.527 -0.547 RESID 11 (A): N 123.765 123.765 123.206 0.559 RESID 11 (A): HA 3.865 3.865 3.882 -0.017 RESID 11 (A): CA 54.417 54.417 53.126 1.291 RESID 11 (A): CB 17.938 17.938 18.210 -0.272 RESID 11 (A): H 6.998 6.998 7.456 -0.458 RESID 12 (G): N 112.408 112.408 109.437 2.971 RESID 12 (G): CA 45.234 45.234 44.681 0.553 RESID 12 (G): H 8.746 8.746 8.258 0.488 RESID 13 (A): N 123.861 123.861 122.667 1.194 RESID 13 (A): HA 4.579 4.579 4.993 -0.414 RESID 13 (A): CA 50.797 50.797 50.202 0.596 RESID 13 (A): CB 18.003 18.003 19.709 -1.706 RESID 13 (A): H 7.904 7.904 7.674 0.230 RESID 14 (P): HA 4.487 4.487 4.636 -0.149 RESID 14 (P): CA 62.432 62.432 62.038 0.394 RESID 14 (P): CB 32.436 32.436 32.928 -0.492 RESID 15 (Q): N 121.929 121.929 120.261 1.668 RESID 15 (Q): HA 3.934 3.934 3.965 -0.031 RESID 15 (Q): CA 59.199 59.199 60.166 -0.967 RESID 15 (Q): CB 28.505 28.505 28.463 0.042 RESID 15 (Q): H 8.878 8.878 8.827 0.051 RESID 16 (D): N 115.696 115.696 117.910 -2.214 RESID 16 (D): HA 4.284 4.284 4.431 -0.147 RESID 16 (D): CA 56.587 56.587 57.274 -0.687 RESID 16 (D): CB 38.294 38.294 40.441 -2.147 RESID 16 (D): H 8.952 8.952 8.670 0.282 RESID 17 (V): N 123.529 123.529 119.432 4.097 RESID 17 (V): HA 3.876 3.876 3.914 -0.038 RESID 17 (V): CA 65.943 65.943 65.804 0.139 RESID 17 (V): CB 31.636 31.636 31.922 -0.286 RESID 17 (V): H 7.339 7.339 7.726 -0.387 RESID 18 (V): N 119.813 119.813 121.713 -1.900 RESID 18 (V): HA 3.311 3.311 3.801 -0.490 RESID 18 (V): CA 67.455 67.455 67.582 -0.127 RESID 18 (V): CB 31.677 31.677 31.094 0.583 RESID 18 (V): H 7.319 7.319 8.471 -1.152 RESID 19 (K): N 117.257 117.257 120.341 -3.084 RESID 19 (K): HA 4.031 4.031 4.101 -0.070 RESID 19 (K): CA 59.735 59.735 59.169 0.566 RESID 19 (K): CB 32.444 32.444 31.741 0.704 RESID 19 (K): H 8.527 8.527 8.343 0.184 RESID 20 (A): N 120.943 120.943 121.772 -0.829 RESID 20 (A): HA 3.961 3.961 3.923 0.038 RESID 20 (A): CA 55.018 55.018 54.882 0.136 RESID 20 (A): CB 18.176 18.176 17.741 0.435 RESID 20 (A): H 7.436 7.436 7.438 -0.002 RESID 21 (F): N 121.447 121.447 119.659 1.788 RESID 21 (F): HA 2.814 2.814 4.016 -1.202 RESID 21 (F): CA 60.563 60.563 60.732 -0.169 RESID 21 (F): CB 37.747 37.747 38.721 -0.974 RESID 21 (F): H 7.709 7.709 8.390 -0.681 RESID 22 (F): N 115.993 115.993 119.352 -3.359 RESID 22 (F): HA 3.760 3.760 3.225 0.535 RESID 22 (F): CA 62.463 62.463 61.604 0.859 RESID 22 (F): CB 38.280 38.280 38.512 -0.232 RESID 22 (F): H 7.500 7.500 8.414 -0.914 RESID 23 (E): N 120.666 120.666 119.909 0.757 RESID 23 (E): HA 3.940 3.940 3.925 0.015 RESID 23 (E): CA 58.700 58.700 59.406 -0.706 RESID 23 (E): CB 28.070 28.070 29.628 -1.558 RESID 23 (E): H 8.306 8.306 8.226 0.080 RESID 24 (L): N 124.143 124.143 121.441 2.702 RESID 24 (L): HA 3.725 3.725 3.975 -0.250 RESID 24 (L): CA 58.092 58.092 57.757 0.335 RESID 24 (L): CB 40.996 40.996 41.923 -0.927 RESID 24 (L): H 7.479 7.479 7.811 -0.332 RESID 25 (L): N 116.878 116.878 119.619 -2.741 RESID 25 (L): HA 3.522 3.522 3.895 -0.373 RESID 25 (L): CA 57.826 57.826 57.504 0.322 RESID 25 (L): CB 41.024 41.024 40.730 0.294 RESID 25 (L): H 7.347 7.347 8.302 -0.955 RESID 26 (K): N 118.460 118.460 117.324 1.136 RESID 26 (K): HA 3.961 3.961 4.004 -0.043 RESID 26 (K): CA 58.700 58.700 58.758 -0.058 RESID 26 (K): CB 32.151 32.151 31.825 0.326 RESID 26 (K): H 7.528 7.528 8.127 -0.599 RESID 27 (K): N 121.136 121.136 118.846 2.290 RESID 27 (K): HA 3.964 3.964 4.135 -0.171 RESID 27 (K): CA 58.842 58.842 59.040 -0.198 RESID 27 (K): CB 31.953 31.953 32.823 -0.870 RESID 27 (K): H 8.122 8.122 7.513 0.609 RESID 28 (D): N 116.768 116.768 116.417 0.351 RESID 28 (D): HA 4.622 4.622 4.801 -0.179 RESID 28 (D): CA 52.540 52.540 54.107 -1.567 RESID 28 (D): CB 37.756 37.756 40.136 -2.380 RESID 28 (D): H 7.786 7.786 7.482 0.304 RESID 29 (E): N 119.405 119.405 120.115 -0.710 RESID 29 (E): HA 4.052 4.052 4.108 -0.056 RESID 29 (E): CA 59.400 59.400 59.420 -0.020 RESID 29 (E): CB 28.547 28.547 28.998 -0.451 RESID 29 (E): H 7.231 7.231 8.005 -0.774 RESID 30 (T): N 105.811 105.811 108.929 -3.118 RESID 30 (T): HA 4.421 4.421 4.444 -0.023 RESID 30 (T): CA 61.089 61.089 61.133 -0.044 RESID 30 (T): CB 68.781 68.781 69.492 -0.711 RESID 30 (T): H 7.894 7.894 8.080 -0.186 RESID 31 (K): N 122.194 122.194 123.320 -1.126 RESID 31 (K): HA 4.485 4.485 4.336 0.149 RESID 31 (K): CA 56.190 56.190 56.177 0.013 RESID 31 (K): CB 34.060 34.060 32.731 1.329 RESID 31 (K): H 7.650 7.650 7.708 -0.058 RESID 32 (T): N 109.072 109.072 112.622 -3.550 RESID 32 (T): HA 4.233 4.233 4.407 -0.174 RESID 32 (T): CA 60.798 60.798 60.814 -0.016 RESID 32 (T): CB 70.446 70.446 70.068 0.378 RESID 32 (T): H 7.787 7.787 8.015 -0.228 RESID 33 (D): N 120.385 120.385 122.227 -1.842 RESID 33 (D): HA 4.594 4.594 4.421 0.173 RESID 33 (D): CA 58.770 58.770 59.143 -0.373 RESID 33 (D): CB 37.192 37.192 39.925 -2.732 RESID 33 (D): H 9.280 9.280 8.965 0.315 RESID 34 (P): HA 4.268 4.268 4.443 -0.175 RESID 34 (P): CA 65.956 65.956 65.551 0.405 RESID 34 (P): CB 31.185 31.185 31.244 -0.059 RESID 35 (E): N 116.576 116.576 118.271 -1.695 RESID 35 (E): HA 3.936 3.936 4.119 -0.183 RESID 35 (E): CA 58.500 58.500 59.623 -1.123 RESID 35 (E): CB 29.201 29.201 29.296 -0.095 RESID 35 (E): H 7.019 7.019 8.353 -1.334 RESID 36 (I): N 122.127 122.127 119.300 2.827 RESID 36 (I): HA 3.606 3.606 3.756 -0.150 RESID 36 (I): CA 65.649 65.649 65.455 0.194 RESID 36 (I): CB 38.181 38.181 38.211 -0.029 RESID 36 (I): H 8.369 8.369 8.386 -0.017 RESID 37 (E): N 117.968 117.968 119.278 -1.310 RESID 37 (E): HA 3.924 3.924 3.631 0.293 RESID 37 (E): CA 59.520 59.520 59.156 0.364 RESID 37 (E): CB 28.326 28.326 28.142 0.184 RESID 37 (E): H 8.353 8.353 8.278 0.075 RESID 38 (K): N 118.828 118.828 120.089 -1.261 RESID 38 (K): HA 4.094 4.094 3.843 0.251 RESID 38 (K): CA 59.700 59.700 59.713 -0.013 RESID 38 (K): CB 32.180 32.180 32.399 -0.219 RESID 38 (K): H 7.520 7.520 7.801 -0.281 RESID 39 (D): N 120.922 120.922 119.905 1.017 RESID 39 (D): HA 4.447 4.447 4.361 0.086 RESID 39 (D): CA 56.500 56.500 57.700 -1.200 RESID 39 (D): CB 38.908 38.908 40.827 -1.919 RESID 39 (D): H 7.848 7.848 7.588 0.260 RESID 40 (L): N 123.185 123.185 120.219 2.966 RESID 40 (L): HA 4.148 4.148 4.252 -0.104 RESID 40 (L): CA 58.298 58.298 58.427 -0.129 RESID 40 (L): CB 42.370 42.370 41.297 1.073 RESID 40 (L): H 8.976 8.976 7.998 0.978 RESID 41 (D): N 119.246 119.246 118.752 0.494 RESID 41 (D): HA 4.227 4.227 4.002 0.225 RESID 41 (D): CA 56.998 56.998 57.008 -0.010 RESID 41 (D): CB 39.586 39.586 40.295 -0.709 RESID 41 (D): H 8.611 8.611 8.234 0.377 RESID 42 (A): N 119.387 119.387 122.253 -2.866 RESID 42 (A): HA 4.066 4.066 3.490 0.576 RESID 42 (A): CA 54.622 54.622 54.398 0.224 RESID 42 (A): CB 18.006 18.006 18.105 -0.099 RESID 42 (A): H 7.614 7.614 7.762 -0.148 RESID 43 (W): N 120.382 120.382 117.178 3.204 RESID 43 (W): HA 4.227 4.227 4.504 -0.277 RESID 43 (W): CA 61.613 61.613 57.940 3.674 RESID 43 (W): CB 28.230 28.230 29.110 -0.881 RESID 43 (W): H 8.121 8.121 7.464 0.657 RESID 44 (V): N 120.028 120.028 122.606 -2.578 RESID 44 (V): HA 2.863 2.863 2.825 0.038 RESID 44 (V): CA 65.694 65.694 65.260 0.435 RESID 44 (V): CB 30.825 30.825 30.498 0.327 RESID 44 (V): H 9.040 9.040 7.300 1.740 RESID 45 (D): N 118.438 118.438 118.017 0.421 RESID 45 (D): HA 4.319 4.319 4.437 -0.118 RESID 45 (D): CA 56.000 56.000 56.325 -0.325 RESID 45 (D): CB 38.500 38.500 40.905 -2.405 RESID 45 (D): H 7.485 7.485 8.075 -0.590 RESID 46 (T): N 110.299 110.299 112.028 -1.729 RESID 46 (T): HA 4.180 4.180 4.456 -0.276 RESID 46 (T): CA 63.252 63.252 62.343 0.909 RESID 46 (T): CB 70.112 70.112 69.535 0.577 RESID 46 (T): H 7.580 7.580 7.541 0.039 RESID 47 (L): N 120.158 120.158 121.567 -1.409 RESID 47 (L): HA 3.838 3.838 4.111 -0.273 RESID 47 (L): CA 55.604 55.604 56.602 -0.999 RESID 47 (L): CB 43.115 43.115 42.331 0.784 RESID 47 (L): H 7.022 7.022 7.624 -0.602 RESID 48 (G): N 104.927 104.927 104.458 0.469 RESID 48 (G): CA 44.500 44.500 45.491 -0.991 RESID 48 (G): H 7.667 7.667 7.535 0.132 RESID 49 (G): N 108.141 108.141 106.392 1.749 RESID 49 (G): CA 46.819 46.819 45.424 1.395 RESID 49 (G): H 8.533 8.533 8.283 0.250 RESID 50 (D): N 122.133 122.133 119.156 2.977 RESID 50 (D): HA 4.821 4.821 4.555 0.266 RESID 50 (D): CA 52.962 52.962 54.194 -1.232 RESID 50 (D): CB 39.400 39.400 41.286 -1.886 RESID 50 (D): H 8.335 8.335 8.199 0.136 RESID 51 (Y): N 116.727 116.727 119.175 -2.448 RESID 51 (Y): HA 4.026 4.026 4.273 -0.247 RESID 51 (Y): CA 62.982 62.982 60.761 2.221 RESID 51 (Y): CB 38.425 38.425 38.057 0.367 RESID 51 (Y): H 7.307 7.307 8.610 -1.303 RESID 52 (K): N 119.945 119.945 119.731 0.214 RESID 52 (K): HA 3.881 3.881 4.057 -0.176 RESID 52 (K): CA 60.138 60.138 59.270 0.868 RESID 52 (K): CB 32.016 32.016 31.317 0.699 RESID 52 (K): H 8.370 8.370 8.622 -0.252 RESID 53 (A): N 121.977 121.977 122.661 -0.684 RESID 53 (A): HA 4.098 4.098 4.327 -0.229 RESID 53 (A): CA 55.203 55.203 54.737 0.466 RESID 53 (A): CB 17.795 17.795 18.414 -0.619 RESID 53 (A): H 7.913 7.913 7.609 0.304 RESID 54 (K): N 117.600 117.600 119.875 -2.275 RESID 54 (K): HA 4.075 4.075 4.228 -0.153 RESID 54 (K): CA 59.428 59.428 59.917 -0.489 RESID 54 (K): CB 33.451 33.451 32.586 0.865 RESID 54 (K): H 7.963 7.963 7.825 0.138 RESID 55 (F): N 123.083 123.083 120.265 2.818 RESID 55 (F): HA 3.917 3.917 4.374 -0.457 RESID 55 (F): CA 60.008 60.008 59.562 0.446 RESID 55 (F): CB 39.665 39.665 38.834 0.831 RESID 55 (F): H 8.967 8.967 8.226 0.741 RESID 56 (E): N 118.603 118.603 118.545 0.058 RESID 56 (E): HA 3.705 3.705 3.613 0.092 RESID 56 (E): CA 58.898 58.898 59.575 -0.677 RESID 56 (E): CB 27.915 27.915 29.272 -1.357 RESID 56 (E): H 8.514 8.514 8.217 0.297 RESID 57 (T): N 117.055 117.055 116.870 0.185 RESID 57 (T): HA 3.803 3.803 4.022 -0.219 RESID 57 (T): CA 66.912 66.912 66.407 0.505 RESID 57 (T): CB 68.800 68.800 68.501 0.299 RESID 57 (T): H 7.997 7.997 7.985 0.012 RESID 58 (F): N 123.608 123.608 122.487 1.121 RESID 58 (F): HA 4.310 4.310 4.327 -0.017 RESID 58 (F): CA 60.800 60.800 62.115 -1.315 RESID 58 (F): CB 38.994 38.994 38.951 0.043 RESID 58 (F): H 7.898 7.898 8.915 -1.017 RESID 59 (K): N 119.410 119.410 120.842 -1.432 RESID 59 (K): HA 3.411 3.411 3.885 -0.474 RESID 59 (K): CA 59.959 59.959 59.940 0.019 RESID 59 (K): CB 31.609 31.609 32.031 -0.422 RESID 59 (K): H 8.337 8.337 8.648 -0.311 RESID 60 (K): N 119.497 119.497 117.465 2.032 RESID 60 (K): HA 3.837 3.837 3.983 -0.146 RESID 60 (K): CA 59.698 59.698 59.540 0.158 RESID 60 (K): CB 32.297 32.297 31.855 0.443 RESID 60 (K): H 7.612 7.612 7.520 0.092 RESID 61 (E): N 120.540 120.540 121.116 -0.576 RESID 61 (E): HA 3.998 3.998 3.949 0.049 RESID 61 (E): CA 58.700 58.700 59.271 -0.571 RESID 61 (E): CB 28.053 28.053 29.517 -1.464 RESID 61 (E): H 8.071 8.071 7.897 0.174 RESID 62 (M): N 121.290 121.290 119.657 1.633 RESID 62 (M): HA 4.097 4.097 4.166 -0.069 RESID 62 (M): CA 57.200 57.200 58.471 -1.271 RESID 62 (M): CB 31.803 31.803 32.371 -0.568 RESID 62 (M): H 8.133 8.133 8.575 -0.442 RESID 63 (K): N 120.378 120.378 118.392 1.986 RESID 63 (K): HA 3.945 3.945 4.071 -0.126 RESID 63 (K): CA 59.000 59.000 59.773 -0.773 RESID 63 (K): CB 32.010 32.010 32.157 -0.147 RESID 63 (K): H 7.842 7.842 8.252 -0.410 RESID 64 (A): N 122.025 122.025 123.551 -1.526 RESID 64 (A): HA 4.140 4.140 4.049 0.091 RESID 64 (A): CA 54.860 54.860 55.210 -0.350 RESID 64 (A): CB 17.803 17.803 18.344 -0.541 RESID 64 (A): H 7.664 7.664 8.199 -0.535 RESID 65 (K): N 119.948 119.948 119.234 0.714 RESID 65 (K): HA 3.999 3.999 3.942 0.057 RESID 65 (K): CA 58.722 58.722 60.001 -1.279 RESID 65 (K): CB 31.998 31.998 32.542 -0.544 RESID 65 (K): H 7.982 7.982 8.341 -0.359 RESID 66 (E): N 118.632 118.632 118.982 -0.350 RESID 66 (E): HA 4.034 4.034 4.020 0.014 RESID 66 (E): CA 58.922 58.922 59.685 -0.763 RESID 66 (E): CB 27.846 27.846 29.571 -1.725 RESID 66 (E): H 8.261 8.261 8.184 0.077 RESID 67 (A): HA 4.181 4.181 3.990 0.191 RESID 67 (A): CA 54.887 54.887 55.388 -0.501 RESID 67 (A): CB 17.858 17.858 18.304 -0.446 RESID 68 (E): N 119.398 119.398 119.401 -0.003 RESID 68 (E): HA 3.911 3.911 4.008 -0.097 RESID 68 (E): CA 58.632 58.632 59.381 -0.749 RESID 68 (E): CB 28.262 28.262 29.838 -1.576 RESID 68 (E): H 7.829 7.829 8.148 -0.319 RESID 69 (L): N 119.871 119.871 121.021 -1.150 RESID 69 (L): HA 4.038 4.038 3.976 0.062 RESID 69 (L): CA 58.087 58.087 58.365 -0.278 RESID 69 (L): CB 41.580 41.580 41.905 -0.325 RESID 69 (L): H 8.428 8.428 8.144 0.284 RESID 70 (A): N 122.464 122.464 121.303 1.161 RESID 70 (A): HA 4.160 4.160 3.982 0.178 RESID 70 (A): CA 54.831 54.831 55.111 -0.280 RESID 70 (A): CB 18.000 18.000 18.355 -0.355 RESID 70 (A): H 8.091 8.091 8.511 -0.420 RESID 71 (K): N 119.708 119.708 119.681 0.027 RESID 71 (K): HA 4.087 4.087 4.013 0.074 RESID 71 (K): CA 58.836 58.836 59.809 -0.973 RESID 71 (K): CB 31.610 31.610 32.513 -0.903 RESID 71 (K): H 7.674 7.674 8.286 -0.612 RESID 72 (A): N 122.287 122.287 121.393 0.894 RESID 72 (A): HA 4.131 4.131 4.090 0.041 RESID 72 (A): CA 54.745 54.745 55.183 -0.438 RESID 72 (A): CB 17.735 17.735 18.183 -0.448 RESID 72 (A): H 7.902 7.902 7.994 -0.092 RESID 73 (H): N 118.207 118.207 118.595 -0.388 RESID 73 (H): HA 4.393 4.393 4.207 0.186 RESID 73 (H): CA 58.011 58.011 60.636 -2.625 RESID 73 (H): CB 28.480 28.480 30.031 -1.551 RESID 73 (H): H 8.458 8.458 8.617 -0.159 RESID 74 (E): N 119.264 119.264 119.267 -0.003 RESID 74 (E): HA 3.906 3.906 3.904 0.002 RESID 74 (E): CA 58.828 58.828 59.916 -1.088 RESID 74 (E): CB 27.939 27.939 29.595 -1.656 RESID 74 (E): H 8.226 8.226 8.619 -0.393 RESID 75 (E): N 122.303 122.303 118.962 3.341 RESID 75 (E): HA 4.083 4.083 4.042 0.041 RESID 75 (E): CA 58.251 58.251 59.198 -0.947 RESID 75 (E): CB 28.219 28.219 29.426 -1.207 RESID 75 (E): H 7.919 7.919 8.113 -0.194 RESID 76 (A): N 121.624 121.624 120.906 0.718 RESID 76 (A): HA 3.997 3.997 4.143 -0.145 RESID 76 (A): CA 54.697 54.697 54.618 0.079 RESID 76 (A): CB 17.587 17.587 18.587 -1.000 RESID 76 (A): H 7.671 7.671 7.832 -0.161 RESID 77 (V): N 119.173 119.173 119.163 0.010 RESID 77 (V): HA 3.804 3.804 3.660 0.144 RESID 77 (V): CA 64.432 64.432 65.284 -0.852 RESID 77 (V): CB 32.372 32.372 31.457 0.915 RESID 77 (V): H 8.045 8.045 8.265 -0.220 RESID 78 (A): N 126.902 126.902 122.542 4.360 RESID 78 (A): HA 4.044 4.044 4.071 -0.027 RESID 78 (A): CA 54.153 54.153 54.883 -0.730 RESID 78 (A): CB 18.323 18.323 18.464 -0.141 RESID 78 (A): H 8.138 8.138 7.797 0.341 RESID 79 (K): N 114.908 114.908 116.533 -1.625 RESID 79 (K): HA 4.313 4.313 4.286 0.027 RESID 79 (K): CA 55.600 55.600 56.739 -1.139 RESID 79 (K): CB 32.718 32.718 32.238 0.480 RESID 79 (K): H 7.198 7.198 7.821 -0.623 RESID 80 (M): N 120.096 120.096 120.602 -0.506 RESID 80 (M): HA 4.418 4.418 4.618 -0.200 RESID 80 (M): CA 56.500 56.500 54.785 1.715 RESID 80 (M): CB 33.887 33.887 33.809 0.078 RESID 80 (M): H 7.541 7.541 7.955 -0.414 RESID 81 (T): N 113.534 113.534 113.322 0.212 RESID 81 (T): HA 4.346 4.346 4.447 -0.101 RESID 81 (T): CA 61.327 61.327 60.944 0.383 RESID 81 (T): CB 68.579 68.579 67.838 0.741 RESID 81 (T): H 9.290 9.290 8.176 1.114 RESID 82 (P): HA 4.052 4.052 4.313 -0.261 RESID 82 (P): CA 65.940 65.940 65.396 0.544 RESID 82 (P): CB 31.828 31.828 31.987 -0.159 RESID 83 (E): N 116.084 116.084 119.410 -3.326 RESID 83 (E): HA 3.967 3.967 4.017 -0.050 RESID 83 (E): CA 59.600 59.600 59.270 0.330 RESID 83 (E): CB 28.316 28.316 27.949 0.367 RESID 83 (E): H 8.662 8.662 8.751 -0.089 RESID 84 (A): N 124.175 124.175 122.711 1.464 RESID 84 (A): HA 4.057 4.057 4.075 -0.018 RESID 84 (A): CA 55.000 55.000 55.052 -0.052 RESID 84 (A): CB 18.595 18.595 18.139 0.456 RESID 84 (A): H 7.695 7.695 8.270 -0.575 RESID 85 (K): N 118.796 118.796 118.397 0.399 RESID 85 (K): HA 3.760 3.760 4.001 -0.241 RESID 85 (K): CA 60.277 60.277 59.274 1.003 RESID 85 (K): CB 32.764 32.764 32.074 0.690 RESID 85 (K): H 8.529 8.529 7.625 0.904 RESID 86 (K): N 119.995 119.995 118.833 1.162 RESID 86 (K): HA 4.003 4.003 4.056 -0.053 RESID 86 (K): CA 59.200 59.200 59.094 0.106 RESID 86 (K): CB 32.356 32.356 32.087 0.269 RESID 86 (K): H 7.835 7.835 7.704 0.131 RESID 87 (A): N 121.918 121.918 122.831 -0.913 RESID 87 (A): HA 4.089 4.089 4.167 -0.078 RESID 87 (A): CA 54.663 54.663 55.257 -0.594 RESID 87 (A): CB 18.759 18.759 18.487 0.272 RESID 87 (A): H 7.564 7.564 8.176 -0.612 RESID 88 (D): N 116.921 116.921 119.048 -2.127 RESID 88 (D): HA 4.187 4.187 4.407 -0.220 RESID 88 (D): CA 57.581 57.581 58.302 -0.721 RESID 88 (D): CB 41.453 41.453 40.745 0.709 RESID 88 (D): H 8.819 8.819 8.596 0.223 RESID 89 (A): N 122.006 122.006 123.668 -1.662 RESID 89 (A): HA 4.066 4.066 4.267 -0.201 RESID 89 (A): CA 55.187 55.187 55.056 0.132 RESID 89 (A): CB 17.760 17.760 18.226 -0.466 RESID 89 (A): H 7.993 7.993 8.223 -0.230 RESID 90 (E): N 118.271 118.271 119.478 -1.207 RESID 90 (E): HA 4.009 4.009 4.028 -0.019 RESID 90 (E): CA 58.693 58.693 59.329 -0.636 RESID 90 (E): CB 28.499 28.499 29.596 -1.097 RESID 90 (E): H 7.748 7.748 7.856 -0.108 RESID 91 (L): N 120.597 120.597 120.422 0.175 RESID 91 (L): HA 3.963 3.963 4.046 -0.083 RESID 91 (L): CA 58.115 58.115 58.051 0.064 RESID 91 (L): CB 41.618 41.618 42.132 -0.514 RESID 91 (L): H 8.433 8.433 8.332 0.101 RESID 92 (S): N 115.986 115.986 114.207 1.779 RESID 92 (S): HA 4.029 4.029 4.250 -0.221 RESID 92 (S): CA 61.657 61.657 61.837 -0.180 RESID 92 (S): CB 62.726 62.726 63.130 -0.404 RESID 92 (S): H 8.553 8.553 8.449 0.104 RESID 93 (K): N 120.638 120.638 121.416 -0.778 RESID 93 (K): HA 3.854 3.854 4.202 -0.348 RESID 93 (K): CA 59.000 59.000 58.699 0.301 RESID 93 (K): CB 32.243 32.243 31.685 0.558 RESID 93 (K): H 7.466 7.466 8.110 -0.644 RESID 94 (I): N 118.236 118.236 120.250 -2.014 RESID 94 (I): HA 3.733 3.733 4.088 -0.355 RESID 94 (I): CA 63.836 63.836 63.083 0.753 RESID 94 (I): CB 38.142 38.142 38.148 -0.006 RESID 94 (I): H 7.157 7.157 8.289 -1.132 RESID 95 (A): N 119.817 119.817 120.651 -0.834 RESID 95 (A): HA 3.812 3.812 4.050 -0.238 RESID 95 (A): CA 55.322 55.322 54.743 0.579 RESID 95 (A): CB 18.397 18.397 18.631 -0.234 RESID 95 (A): H 7.829 7.829 7.695 0.134 RESID 96 (E): N 113.237 113.237 114.580 -1.343 RESID 96 (E): HA 4.269 4.269 4.311 -0.042 RESID 96 (E): CA 54.700 54.700 57.674 -2.974 RESID 96 (E): CB 28.568 28.568 30.557 -1.989 RESID 96 (E): H 7.550 7.550 8.019 -0.469 RESID 97 (D): N 120.540 120.540 120.176 0.364 RESID 97 (D): HA 4.432 4.432 4.919 -0.487 RESID 97 (D): CA 54.130 54.130 53.651 0.479 RESID 97 (D): CB 39.731 39.731 41.922 -2.191 RESID 97 (D): H 7.272 7.272 7.582 -0.310 RESID 98 (D): N 125.783 125.783 122.631 3.152 RESID 98 (D): HA 4.657 4.657 4.489 0.168 RESID 98 (D): CA 54.640 54.640 55.946 -1.306 RESID 98 (D): CB 39.220 39.220 40.696 -1.476 RESID 98 (D): H 8.542 8.542 8.640 -0.098 RESID 99 (S): N 115.044 115.044 113.450 1.594 RESID 99 (S): HA 4.401 4.401 4.363 0.038 RESID 99 (S): CA 59.404 59.404 59.397 0.007 RESID 99 (S): CB 64.033 64.033 63.405 0.628 RESID 99 (S): H 8.799 8.799 8.155 0.644 RESID 100 (L): N 121.409 121.409 123.612 -2.203 RESID 100 (L): HA 4.652 4.652 4.332 0.320 RESID 100 (L): CA 52.837 52.837 54.365 -1.528 RESID 100 (L): CB 45.132 45.132 40.569 4.563 RESID 100 (L): H 7.105 7.105 7.241 -0.136 RESID 101 (N): N 121.800 121.800 122.549 -0.749 RESID 101 (N): HA 4.701 4.701 4.828 -0.127 RESID 101 (N): CA 51.205 51.205 53.492 -2.287 RESID 101 (N): CB 38.435 38.435 39.542 -1.107 RESID 101 (N): H 8.632 8.632 7.810 0.822 RESID 102 (G): N 105.125 105.125 110.224 -5.099 RESID 102 (G): CA 48.004 48.004 45.926 2.078 RESID 102 (G): H 8.687 8.687 8.691 -0.004 RESID 103 (I): N 123.494 123.494 121.019 2.475 RESID 103 (I): HA 3.824 3.824 3.720 0.104 RESID 103 (I): CA 64.189 64.189 61.727 2.462 RESID 103 (I): CB 38.158 38.158 37.540 0.618 RESID 103 (I): H 7.677 7.677 7.940 -0.263 RESID 104 (Q): N 120.535 120.535 118.604 1.931 RESID 104 (Q): HA 4.018 4.018 3.907 0.111 RESID 104 (Q): CA 58.376 58.376 59.506 -1.130 RESID 104 (Q): CB 28.031 28.031 27.955 0.076 RESID 104 (Q): H 8.428 8.428 8.642 -0.214 RESID 105 (K): N 118.211 118.211 119.607 -1.396 RESID 105 (K): HA 3.615 3.615 3.994 -0.379 RESID 105 (K): CA 60.525 60.525 59.407 1.118 RESID 105 (K): CB 33.527 33.527 32.090 1.437 RESID 105 (K): H 8.563 8.563 7.684 0.879 RESID 106 (A): HA 3.940 3.940 4.088 -0.148 RESID 106 (A): CA 51.537 51.537 54.819 -3.282 RESID 106 (A): CB 19.300 19.300 17.965 1.335 RESID 107 (Q): N 117.717 117.717 118.822 -1.105 RESID 107 (Q): HA 4.556 4.556 4.012 0.544 RESID 107 (Q): CA 55.000 55.000 58.969 -3.969 RESID 107 (Q): CB 28.769 28.769 28.433 0.336 RESID 107 (Q): H 8.666 8.666 8.527 0.139 RESID 108 (K): N 120.998 120.998 120.288 0.710 RESID 108 (K): HA 3.994 3.994 4.002 -0.008 RESID 108 (K): CA 59.519 59.519 59.744 -0.225 RESID 108 (K): CB 32.635 32.635 32.277 0.358 RESID 108 (K): H 8.065 8.065 7.899 0.166 RESID 109 (I): N 120.913 120.913 119.509 1.404 RESID 109 (I): HA 3.493 3.493 3.730 -0.237 RESID 109 (I): CA 65.669 65.669 64.014 1.655 RESID 109 (I): CB 38.153 38.153 36.383 1.770 RESID 109 (I): H 8.560 8.560 8.197 0.363 RESID 110 (Q): N 118.820 118.820 118.869 -0.049 RESID 110 (Q): HA 3.993 3.993 4.070 -0.077 RESID 110 (Q): CA 58.900 58.900 58.849 0.051 RESID 110 (Q): CB 28.128 28.128 28.189 -0.061 RESID 110 (Q): H 8.130 8.130 8.395 -0.265 RESID 111 (A): N 120.358 120.358 122.489 -2.131 RESID 111 (A): HA 4.031 4.031 4.097 -0.066 RESID 111 (A): CA 54.800 54.800 55.180 -0.380 RESID 111 (A): CB 17.970 17.970 18.506 -0.536 RESID 111 (A): H 7.655 7.655 8.429 -0.774 RESID 112 (I): N 117.936 117.936 116.678 1.258 RESID 112 (I): HA 3.730 3.730 3.966 -0.236 RESID 112 (I): CA 63.853 63.853 63.755 0.098 RESID 112 (I): CB 38.161 38.161 37.645 0.516 RESID 112 (I): H 7.486 7.486 8.140 -0.654 RESID 113 (Y): N 121.429 121.429 122.685 -1.256 RESID 113 (Y): HA 3.887 3.887 4.106 -0.219 RESID 113 (Y): CA 62.354 62.354 62.019 0.335 RESID 113 (Y): CB 38.513 38.513 38.525 -0.012 RESID 113 (Y): H 8.601 8.601 8.387 0.214 RESID 114 (K): N 115.456 115.456 116.206 -0.750 RESID 114 (K): HA 4.048 4.048 4.068 -0.020 RESID 114 (K): CA 58.800 58.800 57.929 0.871 RESID 114 (K): CB 32.601 32.601 32.322 0.279 RESID 114 (K): H 7.882 7.882 8.179 -0.297 RESID 115 (T): N 106.935 106.935 110.424 -3.489 RESID 115 (T): HA 4.338 4.338 4.372 -0.034 RESID 115 (T): CA 61.624 61.624 60.957 0.667 RESID 115 (T): CB 70.127 70.127 69.424 0.703 RESID 115 (T): H 7.450 7.450 7.554 -0.104 RESID 116 (L): N 123.049 123.049 124.396 -1.347 RESID 116 (L): HA 4.498 4.498 4.337 0.161 RESID 116 (L): CA 52.733 52.733 54.022 -1.289 RESID 116 (L): CB 41.762 41.762 41.349 0.413 RESID 116 (L): H 7.238 7.238 7.190 0.048 RESID 117 (P): HA 4.482 4.482 4.504 -0.022 RESID 117 (P): CA 62.190 62.190 62.099 0.091 RESID 117 (P): CB 32.454 32.454 32.686 -0.232 RESID 118 (Q): N 124.699 124.699 120.904 3.795 RESID 118 (Q): HA 3.599 3.599 3.989 -0.390 RESID 118 (Q): CB 28.200 28.200 28.034 0.166 RESID 118 (Q): H 8.997 8.997 8.791 0.206 RESID 119 (S): N 112.132 112.132 114.767 -2.635 RESID 119 (S): HA 3.870 3.870 4.194 -0.324 RESID 119 (S): CA 61.300 61.300 61.200 0.100 RESID 119 (S): CB 61.791 61.791 62.502 -0.711 RESID 119 (S): H 8.756 8.756 8.457 0.299 RESID 120 (V): N 123.339 123.339 121.722 1.617 RESID 120 (V): HA 3.823 3.823 3.893 -0.070 RESID 120 (V): CA 65.403 65.403 65.135 0.268 RESID 120 (V): CB 31.735 31.735 31.459 0.276 RESID 120 (V): H 6.866 6.866 7.706 -0.840 RESID 121 (K): N 120.053 120.053 119.998 0.055 RESID 121 (K): HA 3.655 3.655 3.883 -0.228 RESID 121 (K): CA 61.064 61.064 60.379 0.685 RESID 121 (K): CB 31.951 31.951 31.959 -0.008 RESID 121 (K): H 7.805 7.805 7.724 0.081 RESID 122 (D): N 117.269 117.269 119.209 -1.940 RESID 122 (D): HA 4.295 4.295 4.364 -0.069 RESID 122 (D): CA 56.694 56.694 57.470 -0.776 RESID 122 (D): CB 39.047 39.047 41.090 -2.043 RESID 122 (D): H 8.520 8.520 8.308 0.212 RESID 123 (E): N 119.790 119.790 119.043 0.747 RESID 123 (E): HA 3.988 3.988 4.054 -0.066 RESID 123 (E): CA 59.663 59.663 58.910 0.753 RESID 123 (E): CB 30.790 30.790 29.772 1.018 RESID 123 (E): H 7.499 7.499 8.137 -0.638 RESID 124 (L): N 118.211 118.211 117.050 1.161 RESID 124 (L): HA 3.993 3.993 4.520 -0.527 RESID 124 (L): CA 57.210 57.210 56.665 0.545 RESID 124 (L): CB 41.597 41.597 42.233 -0.636 RESID 124 (L): H 8.020 8.020 8.031 -0.011 RESID 125 (E): N 117.899 117.899 120.720 -2.821 RESID 125 (E): HA 4.018 4.018 4.000 0.018 RESID 125 (E): CA 57.727 57.727 59.182 -1.456 RESID 125 (E): CB 28.412 28.412 29.219 -0.807 RESID 125 (E): H 8.060 8.060 8.426 -0.366 RESID 126 (K): N 118.123 118.123 118.314 -0.191 RESID 126 (K): HA 4.101 4.101 4.137 -0.036 RESID 126 (K): CA 57.453 57.453 56.919 0.534 RESID 126 (K): CB 32.551 32.551 33.205 -0.654 RESID 126 (K): H 7.657 7.657 7.866 -0.209 RESID 127 (G): N 106.728 106.728 107.908 -1.180 RESID 127 (G): CA 45.447 45.447 45.281 0.166 RESID 127 (G): H 7.880 7.880 8.096 -0.216 RESID 128 (I): N 117.946 117.946 114.718 3.228 RESID 128 (I): HA 4.106 4.106 3.805 0.301 RESID 128 (I): CA 61.075 61.075 61.306 -0.230 RESID 128 (I): CB 38.968 38.968 35.090 3.878 RESID 128 (I): H 7.816 7.816 8.005 -0.189 RESID 129 (G): N 111.473 111.473 109.270 2.203 RESID 129 (G): CA 44.442 44.442 44.707 -0.265 RESID 129 (G): H 7.950 7.950 8.587 -0.637 RESID 130 (P): HA 4.283 4.283 4.341 -0.058 RESID 130 (P): CA 62.850 62.850 63.909 -1.059 RESID 130 (P): CB 31.610 31.610 32.539 -0.929 RESID 131 (A): N 123.923 123.923 121.954 1.969 RESID 131 (A): HA 4.163 4.163 4.439 -0.276 RESID 131 (A): CA 52.313 52.313 51.873 0.440 RESID 131 (A): CB 19.000 19.000 20.261 -1.261 RESID 131 (A): H 8.198 8.198 7.789 0.409 RESID 132 (V): N 119.517 119.517 124.413 -4.896 RESID 132 (V): HA 4.269 4.269 4.363 -0.094 RESID 132 (V): CA 59.423 59.423 60.254 -0.831 RESID 132 (V): CB 32.560 32.560 32.303 0.257 RESID 132 (V): H 7.825 7.825 8.322 -0.497 RESID 133 (P): HA 4.275 4.275 4.583 -0.308 RESID 133 (P): CA 63.262 63.262 62.390 0.872 RESID 133 (P): CB 31.829 31.829 32.328 -0.499 N HA C CA CB H RESID 3 (T): 3.499 -0.238 ----- 0.477 -0.257 0.384 RESID 4 (P): ----- -0.250 ----- -0.485 -1.115 ----- RESID 8 (P): ----- 0.489 ----- 3.330 0.564 ----- RESID 9 (F): -15.504 0.512 ----- -2.954 -1.647 -2.326 RESID 10 (L): 4.252 -0.066 ----- -1.283 1.499 -0.547 RESID 11 (A): 0.559 -0.017 ----- 1.291 -0.272 -0.458 RESID 12 (G): 2.971 ----- ----- 0.553 ----- 0.488 RESID 13 (A): 1.194 -0.414 ----- 0.596 -1.706 0.230 RESID 14 (P): ----- -0.149 ----- 0.394 -0.492 ----- RESID 15 (Q): 1.668 -0.031 ----- -0.967 0.042 0.051 RESID 16 (D): -2.214 -0.147 ----- -0.687 -2.147 0.282 RESID 17 (V): 4.097 -0.038 ----- 0.139 -0.286 -0.387 RESID 18 (V): -1.900 -0.490 ----- -0.127 0.583 -1.152 RESID 19 (K): -3.084 -0.070 ----- 0.566 0.704 0.184 RESID 20 (A): -0.829 0.038 ----- 0.136 0.435 -0.002 RESID 21 (F): 1.788 -1.202 ----- -0.169 -0.974 -0.681 RESID 22 (F): -3.359 0.535 ----- 0.859 -0.232 -0.914 RESID 23 (E): 0.757 0.015 ----- -0.706 -1.558 0.080 RESID 24 (L): 2.702 -0.250 ----- 0.335 -0.927 -0.332 RESID 25 (L): -2.741 -0.373 ----- 0.322 0.294 -0.955 RESID 26 (K): 1.136 -0.043 ----- -0.058 0.326 -0.599 RESID 27 (K): 2.290 -0.171 ----- -0.198 -0.870 0.609 RESID 28 (D): 0.351 -0.179 ----- -1.567 -2.380 0.304 RESID 29 (E): -0.710 -0.056 ----- -0.020 -0.451 -0.774 RESID 30 (T): -3.118 -0.023 ----- -0.044 -0.711 -0.186 RESID 31 (K): -1.126 0.149 ----- 0.013 1.329 -0.058 RESID 32 (T): -3.550 -0.174 ----- -0.016 0.378 -0.228 RESID 33 (D): -1.842 0.173 ----- -0.373 -2.732 0.315 RESID 34 (P): ----- -0.175 ----- 0.405 -0.059 ----- RESID 35 (E): -1.695 -0.183 ----- -1.123 -0.095 -1.334 RESID 36 (I): 2.827 -0.150 ----- 0.194 -0.029 -0.017 RESID 37 (E): -1.310 0.293 ----- 0.364 0.184 0.075 RESID 38 (K): -1.261 0.251 ----- -0.013 -0.219 -0.281 RESID 39 (D): 1.017 0.086 ----- -1.200 -1.919 0.260 RESID 40 (L): 2.966 -0.104 ----- -0.129 1.073 0.978 RESID 41 (D): 0.494 0.225 ----- -0.010 -0.709 0.377 RESID 42 (A): -2.866 0.576 ----- 0.224 -0.099 -0.148 RESID 43 (W): 3.204 -0.277 ----- 3.674 -0.881 0.657 RESID 44 (V): -2.578 0.038 ----- 0.435 0.327 1.740 RESID 45 (D): 0.421 -0.118 ----- -0.325 -2.405 -0.590 RESID 46 (T): -1.729 -0.276 ----- 0.909 0.577 0.039 RESID 47 (L): -1.409 -0.273 ----- -0.999 0.784 -0.602 RESID 48 (G): 0.469 ----- ----- -0.991 ----- 0.132 RESID 49 (G): 1.749 ----- ----- 1.395 ----- 0.250 RESID 50 (D): 2.977 0.266 ----- -1.232 -1.886 0.136 RESID 51 (Y): -2.448 -0.247 ----- 2.221 0.367 -1.303 RESID 52 (K): 0.214 -0.176 ----- 0.868 0.699 -0.252 RESID 53 (A): -0.684 -0.229 ----- 0.466 -0.619 0.304 RESID 54 (K): -2.275 -0.153 ----- -0.489 0.865 0.138 RESID 55 (F): 2.818 -0.457 ----- 0.446 0.831 0.741 RESID 56 (E): 0.058 0.092 ----- -0.677 -1.357 0.297 RESID 57 (T): 0.185 -0.219 ----- 0.505 0.299 0.012 RESID 58 (F): 1.121 -0.017 ----- -1.315 0.043 -1.017 RESID 59 (K): -1.432 -0.474 ----- 0.019 -0.422 -0.311 RESID 60 (K): 2.032 -0.146 ----- 0.158 0.443 0.092 RESID 61 (E): -0.576 0.049 ----- -0.571 -1.464 0.174 RESID 62 (M): 1.633 -0.069 ----- -1.271 -0.568 -0.442 RESID 63 (K): 1.986 -0.126 ----- -0.773 -0.147 -0.410 RESID 64 (A): -1.526 0.091 ----- -0.350 -0.541 -0.535 RESID 65 (K): 0.714 0.057 ----- -1.279 -0.544 -0.359 RESID 66 (E): -0.350 0.014 ----- -0.763 -1.725 0.077 RESID 67 (A): ----- 0.191 ----- -0.501 -0.446 ----- RESID 68 (E): -0.003 -0.097 ----- -0.749 -1.576 -0.319 RESID 69 (L): -1.150 0.062 ----- -0.278 -0.325 0.284 RESID 70 (A): 1.161 0.178 ----- -0.280 -0.355 -0.420 RESID 71 (K): 0.027 0.074 ----- -0.973 -0.903 -0.612 RESID 72 (A): 0.894 0.041 ----- -0.438 -0.448 -0.092 RESID 73 (H): -0.388 0.186 ----- -2.625 -1.551 -0.159 RESID 74 (E): -0.003 0.002 ----- -1.088 -1.656 -0.393 RESID 75 (E): 3.341 0.041 ----- -0.947 -1.207 -0.194 RESID 76 (A): 0.718 -0.145 ----- 0.079 -1.000 -0.161 RESID 77 (V): 0.010 0.144 ----- -0.852 0.915 -0.220 RESID 78 (A): 4.360 -0.027 ----- -0.730 -0.141 0.341 RESID 79 (K): -1.625 0.027 ----- -1.139 0.480 -0.623 RESID 80 (M): -0.506 -0.200 ----- 1.715 0.078 -0.414 RESID 81 (T): 0.212 -0.101 ----- 0.383 0.741 1.114 RESID 82 (P): ----- -0.261 ----- 0.544 -0.159 ----- RESID 83 (E): -3.326 -0.050 ----- 0.330 0.367 -0.089 RESID 84 (A): 1.464 -0.018 ----- -0.052 0.456 -0.575 RESID 85 (K): 0.399 -0.241 ----- 1.003 0.690 0.904 RESID 86 (K): 1.162 -0.053 ----- 0.106 0.269 0.131 RESID 87 (A): -0.913 -0.078 ----- -0.594 0.272 -0.612 RESID 88 (D): -2.127 -0.220 ----- -0.721 0.709 0.223 RESID 89 (A): -1.662 -0.201 ----- 0.132 -0.466 -0.230 RESID 90 (E): -1.207 -0.019 ----- -0.636 -1.097 -0.108 RESID 91 (L): 0.175 -0.083 ----- 0.064 -0.514 0.101 RESID 92 (S): 1.779 -0.221 ----- -0.180 -0.404 0.104 RESID 93 (K): -0.778 -0.348 ----- 0.301 0.558 -0.644 RESID 94 (I): -2.014 -0.355 ----- 0.753 -0.006 -1.132 RESID 95 (A): -0.834 -0.238 ----- 0.579 -0.234 0.134 RESID 96 (E): -1.343 -0.042 ----- -2.974 -1.989 -0.469 RESID 97 (D): 0.364 -0.487 ----- 0.479 -2.191 -0.310 RESID 98 (D): 3.152 0.168 ----- -1.306 -1.476 -0.098 RESID 99 (S): 1.594 0.038 ----- 0.007 0.628 0.644 RESID 100 (L): -2.203 0.320 ----- -1.528 4.563 -0.136 RESID 101 (N): -0.749 -0.127 ----- -2.287 -1.107 0.822 RESID 102 (G): -5.099 ----- ----- 2.078 ----- -0.004 RESID 103 (I): 2.475 0.104 ----- 2.462 0.618 -0.263 RESID 104 (Q): 1.931 0.111 ----- -1.130 0.076 -0.214 RESID 105 (K): -1.396 -0.379 ----- 1.118 1.437 0.879 RESID 106 (A): ----- -0.148 ----- -3.282 1.335 ----- RESID 107 (Q): -1.105 0.544 ----- -3.969 0.336 0.139 RESID 108 (K): 0.710 -0.008 ----- -0.225 0.358 0.166 RESID 109 (I): 1.404 -0.237 ----- 1.655 1.770 0.363 RESID 110 (Q): -0.049 -0.077 ----- 0.051 -0.061 -0.265 RESID 111 (A): -2.131 -0.066 ----- -0.380 -0.536 -0.774 RESID 112 (I): 1.258 -0.236 ----- 0.098 0.516 -0.654 RESID 113 (Y): -1.256 -0.219 ----- 0.335 -0.012 0.214 RESID 114 (K): -0.750 -0.020 ----- 0.871 0.279 -0.297 RESID 115 (T): -3.489 -0.034 ----- 0.667 0.703 -0.104 RESID 116 (L): -1.347 0.161 ----- -1.289 0.413 0.048 RESID 117 (P): ----- -0.022 ----- 0.091 -0.232 ----- RESID 118 (Q): 3.795 -0.390 ----- ----- 0.166 0.206 RESID 119 (S): -2.635 -0.324 ----- 0.100 -0.711 0.299 RESID 120 (V): 1.617 -0.070 ----- 0.268 0.276 -0.840 RESID 121 (K): 0.055 -0.228 ----- 0.685 -0.008 0.081 RESID 122 (D): -1.940 -0.069 ----- -0.776 -2.043 0.212 RESID 123 (E): 0.747 -0.066 ----- 0.753 1.018 -0.638 RESID 124 (L): 1.161 -0.527 ----- 0.545 -0.636 -0.011 RESID 125 (E): -2.821 0.018 ----- -1.456 -0.807 -0.366 RESID 126 (K): -0.191 -0.036 ----- 0.534 -0.654 -0.209 RESID 127 (G): -1.180 ----- ----- 0.166 ----- -0.216 RESID 128 (I): 3.228 0.301 ----- -0.230 3.878 -0.189 RESID 129 (G): 2.203 ----- ----- -0.265 ----- -0.637 RESID 130 (P): ----- -0.058 ----- -1.059 -0.929 ----- RESID 131 (A): 1.969 -0.276 ----- 0.440 -1.261 0.409 RESID 132 (V): -4.896 -0.094 ----- -0.831 0.257 -0.497 RESID 133 (P): ----- -0.308 ----- 0.872 -0.499 ----- DATA CS_STAT_INFO N RMS: 2.475 ppm Count: 118 Average Difference: 0.133 +/- 2.482 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 135 Average Difference: 0.073 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.118 ppm Count: 128 Average Difference: 0.145 +/- 1.113 ppm DATA CS_STAT_INFO CB RMS: 1.115 ppm Count: 123 Average Difference: 0.223 +/- 1.097 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 119 Average Difference: 0.121 +/- 0.540 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.560 4.560 4.431 0.129 RESID 2 (D): CA 53.200 53.200 54.817 -1.617 RESID 2 (D): CB 39.400 39.400 41.452 -2.052 RESID 2 (D): H 8.195 8.195 8.628 -0.433 RESID 3 (T): N 116.354 116.354 113.701 2.653 RESID 3 (T): HA 4.304 4.304 4.781 -0.477 RESID 3 (T): CA 59.975 59.975 60.531 -0.556 RESID 3 (T): CB 69.280 69.280 69.997 -0.717 RESID 3 (T): H 7.870 7.870 8.321 -0.451 RESID 4 (P): HA 4.481 4.481 4.853 -0.372 RESID 4 (P): CA 61.363 61.363 61.889 -0.527 RESID 4 (P): CB 29.998 29.998 31.081 -1.083 RESID 8 (P): HA 4.116 4.116 3.194 0.922 RESID 8 (P): CA 65.392 65.392 62.078 3.313 RESID 8 (P): CB 31.976 31.976 31.398 0.578 RESID 9 (F): N 109.414 109.414 124.245 -14.831 RESID 9 (F): HA 4.486 4.486 3.896 0.590 RESID 9 (F): CA 57.754 57.754 60.216 -2.462 RESID 9 (F): CB 37.396 37.396 38.472 -1.076 RESID 9 (F): H 6.203 6.203 8.407 -2.204 RESID 10 (L): N 117.913 117.913 112.332 5.581 RESID 10 (L): HA 4.295 4.295 4.136 0.159 RESID 10 (L): CA 52.749 52.749 53.901 -1.152 RESID 10 (L): CB 42.361 42.361 40.730 1.631 RESID 10 (L): H 6.980 6.980 7.434 -0.454 RESID 11 (A): N 123.765 123.765 123.460 0.305 RESID 11 (A): HA 3.865 3.865 3.919 -0.054 RESID 11 (A): CA 54.417 54.417 53.181 1.236 RESID 11 (A): CB 17.938 17.938 18.480 -0.542 RESID 11 (A): H 6.998 6.998 7.401 -0.403 RESID 12 (G): N 112.408 112.408 107.562 4.846 RESID 12 (G): CA 45.234 45.234 44.552 0.682 RESID 12 (G): H 8.746 8.746 8.423 0.323 RESID 13 (A): N 123.861 123.861 122.957 0.904 RESID 13 (A): HA 4.579 4.579 5.098 -0.519 RESID 13 (A): CA 50.797 50.797 50.004 0.793 RESID 13 (A): CB 18.003 18.003 20.542 -2.539 RESID 13 (A): H 7.904 7.904 7.813 0.091 RESID 14 (P): HA 4.487 4.487 4.651 -0.164 RESID 14 (P): CA 62.432 62.432 62.088 0.344 RESID 14 (P): CB 32.436 32.436 32.915 -0.479 RESID 15 (Q): N 121.929 121.929 120.338 1.591 RESID 15 (Q): HA 3.934 3.934 3.981 -0.047 RESID 15 (Q): CA 59.199 59.199 60.127 -0.928 RESID 15 (Q): CB 28.505 28.505 28.450 0.055 RESID 15 (Q): H 8.878 8.878 8.901 -0.023 RESID 16 (D): N 115.696 115.696 118.367 -2.671 RESID 16 (D): HA 4.284 4.284 4.409 -0.125 RESID 16 (D): CA 56.587 56.587 57.736 -1.149 RESID 16 (D): CB 38.294 38.294 40.320 -2.026 RESID 16 (D): H 8.952 8.952 8.740 0.212 RESID 17 (V): N 123.529 123.529 119.568 3.961 RESID 17 (V): HA 3.876 3.876 3.926 -0.050 RESID 17 (V): CA 65.943 65.943 65.837 0.106 RESID 17 (V): CB 31.636 31.636 31.819 -0.183 RESID 17 (V): H 7.339 7.339 7.714 -0.375 RESID 18 (V): N 119.813 119.813 121.765 -1.952 RESID 18 (V): HA 3.311 3.311 3.841 -0.530 RESID 18 (V): CA 67.455 67.455 67.086 0.369 RESID 18 (V): CB 31.677 31.677 30.680 0.997 RESID 18 (V): H 7.319 7.319 8.579 -1.260 RESID 19 (K): N 117.257 117.257 120.647 -3.390 RESID 19 (K): HA 4.031 4.031 4.129 -0.098 RESID 19 (K): CA 59.735 59.735 59.230 0.505 RESID 19 (K): CB 32.444 32.444 31.698 0.746 RESID 19 (K): H 8.527 8.527 8.386 0.141 RESID 20 (A): N 120.943 120.943 122.140 -1.197 RESID 20 (A): HA 3.961 3.961 3.899 0.062 RESID 20 (A): CA 55.018 55.018 55.008 0.010 RESID 20 (A): CB 18.176 18.176 18.006 0.170 RESID 20 (A): H 7.436 7.436 7.437 -0.001 RESID 21 (F): N 121.447 121.447 119.628 1.819 RESID 21 (F): HA 2.814 2.814 4.013 -1.199 RESID 21 (F): CA 60.563 60.563 60.683 -0.120 RESID 21 (F): CB 37.747 37.747 38.720 -0.973 RESID 21 (F): H 7.709 7.709 8.511 -0.802 RESID 22 (F): N 115.993 115.993 119.296 -3.303 RESID 22 (F): HA 3.760 3.760 3.221 0.539 RESID 22 (F): CA 62.463 62.463 61.820 0.643 RESID 22 (F): CB 38.280 38.280 38.515 -0.235 RESID 22 (F): H 7.500 7.500 8.411 -0.911 RESID 23 (E): N 120.666 120.666 119.382 1.284 RESID 23 (E): HA 3.940 3.940 3.985 -0.045 RESID 23 (E): CA 58.700 58.700 59.050 -0.350 RESID 23 (E): CB 28.070 28.070 29.639 -1.569 RESID 23 (E): H 8.306 8.306 8.188 0.118 RESID 24 (L): N 124.143 124.143 121.083 3.060 RESID 24 (L): HA 3.725 3.725 4.028 -0.303 RESID 24 (L): CA 58.092 58.092 57.676 0.416 RESID 24 (L): CB 40.996 40.996 42.073 -1.077 RESID 24 (L): H 7.479 7.479 7.763 -0.284 RESID 25 (L): N 116.878 116.878 119.659 -2.781 RESID 25 (L): HA 3.522 3.522 3.933 -0.411 RESID 25 (L): CA 57.826 57.826 57.568 0.258 RESID 25 (L): CB 41.024 41.024 40.775 0.249 RESID 25 (L): H 7.347 7.347 8.421 -1.074 RESID 26 (K): N 118.460 118.460 119.365 -0.905 RESID 26 (K): HA 3.961 3.961 4.003 -0.042 RESID 26 (K): CA 58.700 58.700 58.755 -0.055 RESID 26 (K): CB 32.151 32.151 31.685 0.466 RESID 26 (K): H 7.528 7.528 8.235 -0.707 RESID 27 (K): N 121.136 121.136 118.135 3.001 RESID 27 (K): HA 3.964 3.964 4.159 -0.195 RESID 27 (K): CA 58.842 58.842 58.867 -0.025 RESID 27 (K): CB 31.953 31.953 32.943 -0.990 RESID 27 (K): H 8.122 8.122 7.650 0.472 RESID 28 (D): N 116.768 116.768 117.197 -0.429 RESID 28 (D): HA 4.622 4.622 4.821 -0.199 RESID 28 (D): CA 52.540 52.540 53.817 -1.277 RESID 28 (D): CB 37.756 37.756 40.760 -3.004 RESID 28 (D): H 7.786 7.786 7.721 0.065 RESID 29 (E): N 119.405 119.405 120.226 -0.821 RESID 29 (E): HA 4.052 4.052 4.148 -0.096 RESID 29 (E): CA 59.400 59.400 59.246 0.154 RESID 29 (E): CB 28.547 28.547 28.947 -0.400 RESID 29 (E): H 7.231 7.231 8.011 -0.780 RESID 30 (T): N 105.811 105.811 112.471 -6.660 RESID 30 (T): HA 4.421 4.421 4.421 -0.000 RESID 30 (T): CA 61.089 61.089 62.157 -1.068 RESID 30 (T): CB 68.781 68.781 69.337 -0.556 RESID 30 (T): H 7.894 7.894 8.088 -0.194 RESID 31 (K): N 122.194 122.194 122.776 -0.582 RESID 31 (K): HA 4.485 4.485 4.412 0.073 RESID 31 (K): CA 56.190 56.190 56.229 -0.039 RESID 31 (K): CB 34.060 34.060 32.932 1.128 RESID 31 (K): H 7.650 7.650 7.772 -0.122 RESID 32 (T): N 109.072 109.072 112.169 -3.097 RESID 32 (T): HA 4.233 4.233 4.490 -0.257 RESID 32 (T): CA 60.798 60.798 60.428 0.370 RESID 32 (T): CB 70.446 70.446 70.658 -0.212 RESID 32 (T): H 7.787 7.787 7.843 -0.056 RESID 33 (D): N 120.385 120.385 121.670 -1.285 RESID 33 (D): HA 4.594 4.594 4.509 0.085 RESID 33 (D): CA 58.770 58.770 60.142 -1.372 RESID 33 (D): CB 37.192 37.192 39.623 -2.431 RESID 33 (D): H 9.280 9.280 9.124 0.156 RESID 34 (P): HA 4.268 4.268 4.498 -0.230 RESID 34 (P): CA 65.956 65.956 65.750 0.206 RESID 34 (P): CB 31.185 31.185 31.331 -0.146 RESID 35 (E): N 116.576 116.576 117.911 -1.335 RESID 35 (E): HA 3.936 3.936 4.102 -0.166 RESID 35 (E): CA 58.500 58.500 59.381 -0.881 RESID 35 (E): CB 29.201 29.201 29.155 0.046 RESID 35 (E): H 7.019 7.019 8.434 -1.415 RESID 36 (I): N 122.127 122.127 119.386 2.741 RESID 36 (I): HA 3.606 3.606 3.738 -0.132 RESID 36 (I): CA 65.649 65.649 65.544 0.105 RESID 36 (I): CB 38.181 38.181 38.251 -0.070 RESID 36 (I): H 8.369 8.369 8.405 -0.036 RESID 37 (E): N 117.968 117.968 119.602 -1.634 RESID 37 (E): HA 3.924 3.924 3.128 0.796 RESID 37 (E): CA 59.520 59.520 59.021 0.499 RESID 37 (E): CB 28.326 28.326 28.487 -0.161 RESID 37 (E): H 8.353 8.353 8.258 0.095 RESID 38 (K): N 118.828 118.828 119.966 -1.138 RESID 38 (K): HA 4.094 4.094 3.800 0.294 RESID 38 (K): CA 59.700 59.700 59.447 0.253 RESID 38 (K): CB 32.180 32.180 32.212 -0.032 RESID 38 (K): H 7.520 7.520 7.874 -0.354 RESID 39 (D): N 120.922 120.922 119.824 1.098 RESID 39 (D): HA 4.447 4.447 4.393 0.054 RESID 39 (D): CA 56.500 56.500 57.316 -0.816 RESID 39 (D): CB 38.908 38.908 40.812 -1.905 RESID 39 (D): H 7.848 7.848 7.569 0.279 RESID 40 (L): N 123.185 123.185 119.675 3.510 RESID 40 (L): HA 4.148 4.148 4.260 -0.112 RESID 40 (L): CA 58.298 58.298 58.265 0.033 RESID 40 (L): CB 42.370 42.370 41.182 1.188 RESID 40 (L): H 8.976 8.976 8.040 0.936 RESID 41 (D): N 119.246 119.246 119.231 0.015 RESID 41 (D): HA 4.227 4.227 4.090 0.137 RESID 41 (D): CA 56.998 56.998 57.206 -0.208 RESID 41 (D): CB 39.586 39.586 40.315 -0.729 RESID 41 (D): H 8.611 8.611 7.863 0.748 RESID 42 (A): N 119.387 119.387 122.238 -2.851 RESID 42 (A): HA 4.066 4.066 3.949 0.117 RESID 42 (A): CA 54.622 54.622 54.793 -0.171 RESID 42 (A): CB 18.006 18.006 17.794 0.212 RESID 42 (A): H 7.614 7.614 7.954 -0.340 RESID 43 (W): N 120.382 120.382 117.345 3.037 RESID 43 (W): HA 4.227 4.227 4.473 -0.246 RESID 43 (W): CA 61.613 61.613 57.889 3.724 RESID 43 (W): CB 28.230 28.230 29.118 -0.888 RESID 43 (W): H 8.121 8.121 7.529 0.592 RESID 44 (V): N 120.028 120.028 123.075 -3.047 RESID 44 (V): HA 2.863 2.863 2.767 0.096 RESID 44 (V): CA 65.694 65.694 65.818 -0.124 RESID 44 (V): CB 30.825 30.825 30.653 0.172 RESID 44 (V): H 9.040 9.040 7.294 1.746 RESID 45 (D): N 118.438 118.438 117.238 1.200 RESID 45 (D): HA 4.319 4.319 4.388 -0.069 RESID 45 (D): CA 56.000 56.000 56.219 -0.219 RESID 45 (D): CB 38.500 38.500 40.968 -2.468 RESID 45 (D): H 7.485 7.485 8.263 -0.778 RESID 46 (T): N 110.299 110.299 112.878 -2.579 RESID 46 (T): HA 4.180 4.180 4.328 -0.148 RESID 46 (T): CA 63.252 63.252 62.624 0.628 RESID 46 (T): CB 70.112 70.112 69.617 0.495 RESID 46 (T): H 7.580 7.580 7.545 0.035 RESID 47 (L): N 120.158 120.158 121.607 -1.449 RESID 47 (L): HA 3.838 3.838 4.101 -0.263 RESID 47 (L): CA 55.604 55.604 56.492 -0.888 RESID 47 (L): CB 43.115 43.115 42.517 0.598 RESID 47 (L): H 7.022 7.022 7.528 -0.506 RESID 48 (G): N 104.927 104.927 103.269 1.658 RESID 48 (G): CA 44.500 44.500 45.267 -0.767 RESID 48 (G): H 7.667 7.667 7.531 0.136 RESID 49 (G): N 108.141 108.141 105.659 2.482 RESID 49 (G): CA 46.819 46.819 45.116 1.703 RESID 49 (G): H 8.533 8.533 8.345 0.188 RESID 50 (D): N 122.133 122.133 120.491 1.642 RESID 50 (D): HA 4.821 4.821 4.402 0.419 RESID 50 (D): CA 52.962 52.962 54.653 -1.691 RESID 50 (D): CB 39.400 39.400 40.560 -1.160 RESID 50 (D): H 8.335 8.335 8.191 0.144 RESID 51 (Y): N 116.727 116.727 119.938 -3.211 RESID 51 (Y): HA 4.026 4.026 4.131 -0.105 RESID 51 (Y): CA 62.982 62.982 60.103 2.879 RESID 51 (Y): CB 38.425 38.425 37.241 1.184 RESID 51 (Y): H 7.307 7.307 8.111 -0.804 RESID 52 (K): N 119.945 119.945 120.182 -0.237 RESID 52 (K): HA 3.881 3.881 4.106 -0.225 RESID 52 (K): CA 60.138 60.138 59.131 1.007 RESID 52 (K): CB 32.016 32.016 30.968 1.048 RESID 52 (K): H 8.370 8.370 8.369 0.001 RESID 53 (A): N 121.977 121.977 121.835 0.142 RESID 53 (A): HA 4.098 4.098 4.131 -0.033 RESID 53 (A): CA 55.203 55.203 54.971 0.231 RESID 53 (A): CB 17.795 17.795 18.101 -0.306 RESID 53 (A): H 7.913 7.913 7.639 0.274 RESID 54 (K): N 117.600 117.600 119.715 -2.115 RESID 54 (K): HA 4.075 4.075 4.035 0.040 RESID 54 (K): CA 59.428 59.428 59.820 -0.392 RESID 54 (K): CB 33.451 33.451 31.872 1.579 RESID 54 (K): H 7.963 7.963 7.631 0.332 RESID 55 (F): N 123.083 123.083 120.992 2.091 RESID 55 (F): HA 3.917 3.917 4.625 -0.708 RESID 55 (F): CA 60.008 60.008 60.419 -0.410 RESID 55 (F): CB 39.665 39.665 38.976 0.689 RESID 55 (F): H 8.967 8.967 8.059 0.908 RESID 56 (E): N 118.603 118.603 118.824 -0.221 RESID 56 (E): HA 3.705 3.705 3.613 0.092 RESID 56 (E): CA 58.898 58.898 59.382 -0.484 RESID 56 (E): CB 27.915 27.915 28.808 -0.893 RESID 56 (E): H 8.514 8.514 8.377 0.137 RESID 57 (T): N 117.055 117.055 115.949 1.106 RESID 57 (T): HA 3.803 3.803 4.097 -0.294 RESID 57 (T): CA 66.912 66.912 65.886 1.026 RESID 57 (T): CB 68.800 68.800 68.713 0.087 RESID 57 (T): H 7.997 7.997 7.827 0.170 RESID 58 (F): N 123.608 123.608 122.587 1.021 RESID 58 (F): HA 4.310 4.310 4.223 0.087 RESID 58 (F): CA 60.800 60.800 62.662 -1.862 RESID 58 (F): CB 38.994 38.994 39.132 -0.138 RESID 58 (F): H 7.898 7.898 8.875 -0.977 RESID 59 (K): N 119.410 119.410 119.584 -0.174 RESID 59 (K): HA 3.411 3.411 3.903 -0.492 RESID 59 (K): CA 59.959 59.959 59.882 0.077 RESID 59 (K): CB 31.609 31.609 32.127 -0.518 RESID 59 (K): H 8.337 8.337 8.504 -0.167 RESID 60 (K): N 119.497 119.497 118.645 0.852 RESID 60 (K): HA 3.837 3.837 3.940 -0.103 RESID 60 (K): CA 59.698 59.698 59.240 0.458 RESID 60 (K): CB 32.297 32.297 31.939 0.358 RESID 60 (K): H 7.612 7.612 7.630 -0.018 RESID 61 (E): N 120.540 120.540 119.918 0.622 RESID 61 (E): HA 3.998 3.998 3.979 0.019 RESID 61 (E): CA 58.700 58.700 59.417 -0.717 RESID 61 (E): CB 28.053 28.053 29.356 -1.303 RESID 61 (E): H 8.071 8.071 7.924 0.147 RESID 62 (M): N 121.290 121.290 119.038 2.252 RESID 62 (M): HA 4.097 4.097 4.144 -0.047 RESID 62 (M): CA 57.200 57.200 57.919 -0.719 RESID 62 (M): CB 31.803 31.803 32.147 -0.344 RESID 62 (M): H 8.133 8.133 8.711 -0.578 RESID 63 (K): N 120.378 120.378 120.377 0.001 RESID 63 (K): HA 3.945 3.945 3.952 -0.007 RESID 63 (K): CA 59.000 59.000 59.849 -0.849 RESID 63 (K): CB 32.010 32.010 32.456 -0.446 RESID 63 (K): H 7.842 7.842 8.267 -0.425 RESID 64 (A): N 122.025 122.025 121.786 0.239 RESID 64 (A): HA 4.140 4.140 4.030 0.110 RESID 64 (A): CA 54.860 54.860 55.261 -0.401 RESID 64 (A): CB 17.803 17.803 18.371 -0.568 RESID 64 (A): H 7.664 7.664 7.996 -0.332 RESID 65 (K): N 119.948 119.948 119.355 0.593 RESID 65 (K): HA 3.999 3.999 3.904 0.095 RESID 65 (K): CA 58.722 58.722 60.376 -1.654 RESID 65 (K): CB 31.998 31.998 32.513 -0.515 RESID 65 (K): H 7.982 7.982 8.255 -0.273 RESID 66 (E): N 118.632 118.632 118.440 0.192 RESID 66 (E): HA 4.034 4.034 4.034 0.000 RESID 66 (E): CA 58.922 58.922 59.267 -0.345 RESID 66 (E): CB 27.846 27.846 29.246 -1.400 RESID 66 (E): H 8.261 8.261 8.276 -0.015 RESID 67 (A): HA 4.181 4.181 4.001 0.180 RESID 67 (A): CA 54.887 54.887 55.204 -0.317 RESID 67 (A): CB 17.858 17.858 18.326 -0.468 RESID 68 (E): N 119.398 119.398 119.507 -0.109 RESID 68 (E): HA 3.911 3.911 3.998 -0.087 RESID 68 (E): CA 58.632 58.632 59.641 -1.009 RESID 68 (E): CB 28.262 28.262 29.734 -1.472 RESID 68 (E): H 7.829 7.829 7.991 -0.162 RESID 69 (L): N 119.871 119.871 120.123 -0.252 RESID 69 (L): HA 4.038 4.038 3.915 0.123 RESID 69 (L): CA 58.087 58.087 58.471 -0.384 RESID 69 (L): CB 41.580 41.580 41.846 -0.266 RESID 69 (L): H 8.428 8.428 8.350 0.078 RESID 70 (A): N 122.464 122.464 121.415 1.049 RESID 70 (A): HA 4.160 4.160 3.999 0.161 RESID 70 (A): CA 54.831 54.831 55.097 -0.266 RESID 70 (A): CB 18.000 18.000 18.260 -0.260 RESID 70 (A): H 8.091 8.091 8.286 -0.195 RESID 71 (K): N 119.708 119.708 120.283 -0.575 RESID 71 (K): HA 4.087 4.087 4.010 0.077 RESID 71 (K): CA 58.836 58.836 59.572 -0.736 RESID 71 (K): CB 31.610 31.610 32.550 -0.940 RESID 71 (K): H 7.674 7.674 8.393 -0.719 RESID 72 (A): N 122.287 122.287 121.283 1.004 RESID 72 (A): HA 4.131 4.131 4.032 0.099 RESID 72 (A): CA 54.745 54.745 55.250 -0.505 RESID 72 (A): CB 17.735 17.735 17.895 -0.160 RESID 72 (A): H 7.902 7.902 8.046 -0.144 RESID 73 (H): N 118.207 118.207 118.743 -0.536 RESID 73 (H): HA 4.393 4.393 4.201 0.192 RESID 73 (H): CA 58.011 58.011 60.414 -2.403 RESID 73 (H): CB 28.480 28.480 30.142 -1.662 RESID 73 (H): H 8.458 8.458 8.601 -0.143 RESID 74 (E): N 119.264 119.264 119.309 -0.045 RESID 74 (E): HA 3.906 3.906 3.959 -0.053 RESID 74 (E): CA 58.828 58.828 60.022 -1.194 RESID 74 (E): CB 27.939 27.939 29.481 -1.542 RESID 74 (E): H 8.226 8.226 8.605 -0.379 RESID 75 (E): N 122.303 122.303 119.159 3.144 RESID 75 (E): HA 4.083 4.083 4.045 0.038 RESID 75 (E): CA 58.251 58.251 59.216 -0.965 RESID 75 (E): CB 28.219 28.219 29.466 -1.247 RESID 75 (E): H 7.919 7.919 8.061 -0.142 RESID 76 (A): N 121.624 121.624 121.176 0.448 RESID 76 (A): HA 3.997 3.997 4.159 -0.162 RESID 76 (A): CA 54.697 54.697 54.655 0.042 RESID 76 (A): CB 17.587 17.587 18.514 -0.927 RESID 76 (A): H 7.671 7.671 7.842 -0.171 RESID 77 (V): N 119.173 119.173 118.465 0.708 RESID 77 (V): HA 3.804 3.804 3.698 0.106 RESID 77 (V): CA 64.432 64.432 64.836 -0.404 RESID 77 (V): CB 32.372 32.372 31.060 1.312 RESID 77 (V): H 8.045 8.045 8.216 -0.171 RESID 78 (A): N 126.902 126.902 122.845 4.057 RESID 78 (A): HA 4.044 4.044 4.040 0.004 RESID 78 (A): CA 54.153 54.153 54.978 -0.825 RESID 78 (A): CB 18.323 18.323 18.510 -0.187 RESID 78 (A): H 8.138 8.138 7.927 0.211 RESID 79 (K): N 114.908 114.908 116.531 -1.623 RESID 79 (K): HA 4.313 4.313 4.245 0.068 RESID 79 (K): CA 55.600 55.600 56.867 -1.267 RESID 79 (K): CB 32.718 32.718 32.196 0.522 RESID 79 (K): H 7.198 7.198 7.907 -0.709 RESID 80 (M): N 120.096 120.096 120.537 -0.441 RESID 80 (M): HA 4.418 4.418 4.617 -0.199 RESID 80 (M): CA 56.500 56.500 54.757 1.743 RESID 80 (M): CB 33.887 33.887 33.839 0.048 RESID 80 (M): H 7.541 7.541 7.916 -0.375 RESID 81 (T): N 113.534 113.534 113.354 0.180 RESID 81 (T): HA 4.346 4.346 4.437 -0.091 RESID 81 (T): CA 61.327 61.327 61.049 0.278 RESID 81 (T): CB 68.579 68.579 67.826 0.754 RESID 81 (T): H 9.290 9.290 8.185 1.105 RESID 82 (P): HA 4.052 4.052 4.303 -0.251 RESID 82 (P): CA 65.940 65.940 65.587 0.353 RESID 82 (P): CB 31.828 31.828 31.879 -0.051 RESID 83 (E): N 116.084 116.084 119.430 -3.346 RESID 83 (E): HA 3.967 3.967 4.078 -0.111 RESID 83 (E): CA 59.600 59.600 59.452 0.148 RESID 83 (E): CB 28.316 28.316 27.910 0.406 RESID 83 (E): H 8.662 8.662 8.884 -0.222 RESID 84 (A): N 124.175 124.175 122.330 1.845 RESID 84 (A): HA 4.057 4.057 4.063 -0.006 RESID 84 (A): CA 55.000 55.000 55.056 -0.056 RESID 84 (A): CB 18.595 18.595 18.255 0.340 RESID 84 (A): H 7.695 7.695 8.206 -0.511 RESID 85 (K): N 118.796 118.796 119.144 -0.348 RESID 85 (K): HA 3.760 3.760 3.947 -0.187 RESID 85 (K): CA 60.277 60.277 59.546 0.731 RESID 85 (K): CB 32.764 32.764 32.150 0.614 RESID 85 (K): H 8.529 8.529 7.672 0.857 RESID 86 (K): N 119.995 119.995 118.687 1.308 RESID 86 (K): HA 4.003 4.003 4.017 -0.014 RESID 86 (K): CA 59.200 59.200 59.478 -0.278 RESID 86 (K): CB 32.356 32.356 32.191 0.165 RESID 86 (K): H 7.835 7.835 7.747 0.088 RESID 87 (A): N 121.918 121.918 122.531 -0.613 RESID 87 (A): HA 4.089 4.089 4.018 0.071 RESID 87 (A): CA 54.663 54.663 55.339 -0.676 RESID 87 (A): CB 18.759 18.759 18.385 0.374 RESID 87 (A): H 7.564 7.564 8.204 -0.640 RESID 88 (D): N 116.921 116.921 119.322 -2.401 RESID 88 (D): HA 4.187 4.187 4.358 -0.171 RESID 88 (D): CA 57.581 57.581 58.383 -0.802 RESID 88 (D): CB 41.453 41.453 40.704 0.749 RESID 88 (D): H 8.819 8.819 8.509 0.310 RESID 89 (A): N 122.006 122.006 123.151 -1.145 RESID 89 (A): HA 4.066 4.066 4.079 -0.013 RESID 89 (A): CA 55.187 55.187 54.999 0.188 RESID 89 (A): CB 17.760 17.760 18.495 -0.735 RESID 89 (A): H 7.993 7.993 8.354 -0.361 RESID 90 (E): N 118.271 118.271 119.634 -1.363 RESID 90 (E): HA 4.009 4.009 3.988 0.021 RESID 90 (E): CA 58.693 58.693 60.210 -1.517 RESID 90 (E): CB 28.499 28.499 29.377 -0.878 RESID 90 (E): H 7.748 7.748 8.198 -0.450 RESID 91 (L): N 120.597 120.597 119.471 1.126 RESID 91 (L): HA 3.963 3.963 3.996 -0.033 RESID 91 (L): CA 58.115 58.115 58.701 -0.586 RESID 91 (L): CB 41.618 41.618 41.740 -0.122 RESID 91 (L): H 8.433 8.433 8.504 -0.071 RESID 92 (S): N 115.986 115.986 114.600 1.386 RESID 92 (S): HA 4.029 4.029 4.140 -0.111 RESID 92 (S): CA 61.657 61.657 61.518 0.139 RESID 92 (S): CB 62.726 62.726 62.934 -0.208 RESID 92 (S): H 8.553 8.553 8.271 0.282 RESID 93 (K): N 120.638 120.638 120.812 -0.174 RESID 93 (K): HA 3.854 3.854 4.093 -0.239 RESID 93 (K): CA 59.000 59.000 59.137 -0.137 RESID 93 (K): CB 32.243 32.243 32.109 0.134 RESID 93 (K): H 7.466 7.466 8.087 -0.621 RESID 94 (I): N 118.236 118.236 121.240 -3.004 RESID 94 (I): HA 3.733 3.733 4.124 -0.391 RESID 94 (I): CA 63.836 63.836 63.429 0.406 RESID 94 (I): CB 38.142 38.142 38.087 0.055 RESID 94 (I): H 7.157 7.157 8.156 -0.999 RESID 95 (A): N 119.817 119.817 119.971 -0.154 RESID 95 (A): HA 3.812 3.812 4.240 -0.428 RESID 95 (A): CA 55.322 55.322 54.402 0.920 RESID 95 (A): CB 18.397 18.397 18.672 -0.275 RESID 95 (A): H 7.829 7.829 7.813 0.016 RESID 96 (E): N 113.237 113.237 113.543 -0.306 RESID 96 (E): HA 4.269 4.269 4.469 -0.200 RESID 96 (E): CA 54.700 54.700 56.740 -2.040 RESID 96 (E): CB 28.568 28.568 32.002 -3.434 RESID 96 (E): H 7.550 7.550 7.660 -0.110 RESID 97 (D): N 120.540 120.540 121.453 -0.913 RESID 97 (D): HA 4.432 4.432 5.014 -0.582 RESID 97 (D): CA 54.130 54.130 53.698 0.432 RESID 97 (D): CB 39.731 39.731 41.154 -1.423 RESID 97 (D): H 7.272 7.272 8.345 -1.073 RESID 98 (D): N 125.783 125.783 121.136 4.647 RESID 98 (D): HA 4.657 4.657 4.589 0.068 RESID 98 (D): CA 54.640 54.640 57.173 -2.533 RESID 98 (D): CB 39.220 39.220 40.853 -1.633 RESID 98 (D): H 8.542 8.542 8.593 -0.051 RESID 99 (S): N 115.044 115.044 114.512 0.532 RESID 99 (S): HA 4.401 4.401 4.417 -0.016 RESID 99 (S): CA 59.404 59.404 59.849 -0.445 RESID 99 (S): CB 64.033 64.033 63.529 0.504 RESID 99 (S): H 8.799 8.799 8.356 0.443 RESID 100 (L): N 121.409 121.409 124.061 -2.652 RESID 100 (L): HA 4.652 4.652 4.260 0.392 RESID 100 (L): CA 52.837 52.837 54.352 -1.515 RESID 100 (L): CB 45.132 45.132 39.244 5.888 RESID 100 (L): H 7.105 7.105 7.344 -0.239 RESID 101 (N): N 121.800 121.800 121.764 0.036 RESID 101 (N): HA 4.701 4.701 5.229 -0.528 RESID 101 (N): CA 51.205 51.205 52.451 -1.246 RESID 101 (N): CB 38.435 38.435 39.905 -1.470 RESID 101 (N): H 8.632 8.632 7.833 0.799 RESID 102 (G): N 105.125 105.125 107.030 -1.905 RESID 102 (G): CA 48.004 48.004 46.058 1.946 RESID 102 (G): H 8.687 8.687 8.580 0.107 RESID 103 (I): N 123.494 123.494 124.196 -0.702 RESID 103 (I): HA 3.824 3.824 3.790 0.034 RESID 103 (I): CA 64.189 64.189 61.983 2.206 RESID 103 (I): CB 38.158 38.158 37.375 0.783 RESID 103 (I): H 7.677 7.677 7.724 -0.047 RESID 104 (Q): N 120.535 120.535 118.121 2.414 RESID 104 (Q): HA 4.018 4.018 3.874 0.144 RESID 104 (Q): CA 58.376 58.376 59.612 -1.236 RESID 104 (Q): CB 28.031 28.031 28.169 -0.139 RESID 104 (Q): H 8.428 8.428 8.498 -0.070 RESID 105 (K): N 118.211 118.211 118.805 -0.594 RESID 105 (K): HA 3.615 3.615 3.964 -0.349 RESID 105 (K): CA 60.525 60.525 59.491 1.034 RESID 105 (K): CB 33.527 33.527 31.876 1.651 RESID 105 (K): H 8.563 8.563 8.216 0.347 RESID 106 (A): HA 3.940 3.940 4.086 -0.146 RESID 106 (A): CA 51.537 51.537 54.753 -3.216 RESID 106 (A): CB 19.300 19.300 17.723 1.577 RESID 107 (Q): N 117.717 117.717 119.319 -1.602 RESID 107 (Q): HA 4.556 4.556 3.977 0.579 RESID 107 (Q): CA 55.000 55.000 59.219 -4.219 RESID 107 (Q): CB 28.769 28.769 28.422 0.347 RESID 107 (Q): H 8.666 8.666 8.324 0.342 RESID 108 (K): N 120.998 120.998 120.021 0.977 RESID 108 (K): HA 3.994 3.994 4.011 -0.017 RESID 108 (K): CA 59.519 59.519 59.728 -0.209 RESID 108 (K): CB 32.635 32.635 32.365 0.270 RESID 108 (K): H 8.065 8.065 7.881 0.184 RESID 109 (I): N 120.913 120.913 119.933 0.980 RESID 109 (I): HA 3.493 3.493 3.688 -0.195 RESID 109 (I): CA 65.669 65.669 64.998 0.671 RESID 109 (I): CB 38.153 38.153 36.900 1.253 RESID 109 (I): H 8.560 8.560 8.480 0.080 RESID 110 (Q): N 118.820 118.820 118.545 0.275 RESID 110 (Q): HA 3.993 3.993 4.068 -0.075 RESID 110 (Q): CA 58.900 58.900 58.988 -0.088 RESID 110 (Q): CB 28.128 28.128 28.322 -0.194 RESID 110 (Q): H 8.130 8.130 8.500 -0.370 RESID 111 (A): N 120.358 120.358 122.497 -2.139 RESID 111 (A): HA 4.031 4.031 4.098 -0.067 RESID 111 (A): CA 54.800 54.800 55.142 -0.342 RESID 111 (A): CB 17.970 17.970 18.499 -0.529 RESID 111 (A): H 7.655 7.655 8.251 -0.596 RESID 112 (I): N 117.936 117.936 115.904 2.032 RESID 112 (I): HA 3.730 3.730 3.830 -0.100 RESID 112 (I): CA 63.853 63.853 63.977 -0.124 RESID 112 (I): CB 38.161 38.161 37.480 0.681 RESID 112 (I): H 7.486 7.486 8.205 -0.719 RESID 113 (Y): N 121.429 121.429 122.623 -1.194 RESID 113 (Y): HA 3.887 3.887 4.081 -0.194 RESID 113 (Y): CA 62.354 62.354 62.056 0.298 RESID 113 (Y): CB 38.513 38.513 38.492 0.021 RESID 113 (Y): H 8.601 8.601 8.467 0.134 RESID 114 (K): N 115.456 115.456 116.743 -1.287 RESID 114 (K): HA 4.048 4.048 4.096 -0.048 RESID 114 (K): CA 58.800 58.800 58.053 0.747 RESID 114 (K): CB 32.601 32.601 32.353 0.248 RESID 114 (K): H 7.882 7.882 7.999 -0.117 RESID 115 (T): N 106.935 106.935 112.832 -5.897 RESID 115 (T): HA 4.338 4.338 4.397 -0.059 RESID 115 (T): CA 61.624 61.624 60.389 1.235 RESID 115 (T): CB 70.127 70.127 68.771 1.356 RESID 115 (T): H 7.450 7.450 7.485 -0.035 RESID 116 (L): N 123.049 123.049 124.213 -1.164 RESID 116 (L): HA 4.498 4.498 4.316 0.182 RESID 116 (L): CA 52.733 52.733 54.195 -1.462 RESID 116 (L): CB 41.762 41.762 41.255 0.507 RESID 116 (L): H 7.238 7.238 7.216 0.022 RESID 117 (P): HA 4.482 4.482 4.526 -0.044 RESID 117 (P): CA 62.190 62.190 62.191 -0.001 RESID 117 (P): CB 32.454 32.454 32.699 -0.245 RESID 118 (Q): N 124.699 124.699 120.391 4.308 RESID 118 (Q): HA 3.599 3.599 3.986 -0.387 RESID 118 (Q): CB 28.200 28.200 28.192 0.008 RESID 118 (Q): H 8.997 8.997 8.873 0.124 RESID 119 (S): N 112.132 112.132 115.407 -3.275 RESID 119 (S): HA 3.870 3.870 4.192 -0.322 RESID 119 (S): CA 61.300 61.300 61.248 0.052 RESID 119 (S): CB 61.791 61.791 62.704 -0.913 RESID 119 (S): H 8.756 8.756 8.482 0.273 RESID 120 (V): N 123.339 123.339 122.590 0.749 RESID 120 (V): HA 3.823 3.823 3.974 -0.151 RESID 120 (V): CA 65.403 65.403 64.817 0.586 RESID 120 (V): CB 31.735 31.735 31.636 0.099 RESID 120 (V): H 6.866 6.866 7.535 -0.669 RESID 121 (K): N 120.053 120.053 120.161 -0.108 RESID 121 (K): HA 3.655 3.655 3.841 -0.186 RESID 121 (K): CA 61.064 61.064 60.298 0.766 RESID 121 (K): CB 31.951 31.951 31.825 0.126 RESID 121 (K): H 7.805 7.805 7.865 -0.060 RESID 122 (D): N 117.269 117.269 119.327 -2.058 RESID 122 (D): HA 4.295 4.295 4.406 -0.111 RESID 122 (D): CA 56.694 56.694 57.486 -0.792 RESID 122 (D): CB 39.047 39.047 41.190 -2.143 RESID 122 (D): H 8.520 8.520 8.249 0.271 RESID 123 (E): N 119.790 119.790 119.066 0.724 RESID 123 (E): HA 3.988 3.988 4.130 -0.142 RESID 123 (E): CA 59.663 59.663 58.837 0.826 RESID 123 (E): CB 30.790 30.790 29.655 1.135 RESID 123 (E): H 7.499 7.499 8.144 -0.645 RESID 124 (L): N 118.211 118.211 116.240 1.971 RESID 124 (L): HA 3.993 3.993 4.614 -0.621 RESID 124 (L): CA 57.210 57.210 56.390 0.820 RESID 124 (L): CB 41.597 41.597 42.620 -1.023 RESID 124 (L): H 8.020 8.020 7.973 0.047 RESID 125 (E): N 117.899 117.899 121.051 -3.152 RESID 125 (E): HA 4.018 4.018 3.998 0.020 RESID 125 (E): CA 57.727 57.727 59.297 -1.570 RESID 125 (E): CB 28.412 28.412 29.000 -0.588 RESID 125 (E): H 8.060 8.060 8.431 -0.371 RESID 126 (K): N 118.123 118.123 117.962 0.161 RESID 126 (K): HA 4.101 4.101 4.189 -0.088 RESID 126 (K): CA 57.453 57.453 56.978 0.475 RESID 126 (K): CB 32.551 32.551 33.053 -0.502 RESID 126 (K): H 7.657 7.657 7.870 -0.213 RESID 127 (G): N 106.728 106.728 109.269 -2.541 RESID 127 (G): CA 45.447 45.447 44.998 0.449 RESID 127 (G): H 7.880 7.880 7.974 -0.094 RESID 128 (I): N 117.946 117.946 121.715 -3.769 RESID 128 (I): HA 4.106 4.106 4.258 -0.152 RESID 128 (I): CA 61.075 61.075 59.432 1.643 RESID 128 (I): CB 38.968 38.968 35.656 3.312 RESID 128 (I): H 7.816 7.816 8.195 -0.379 RESID 129 (G): N 111.473 111.473 113.343 -1.870 RESID 129 (G): CA 44.442 44.442 44.724 -0.282 RESID 129 (G): H 7.950 7.950 8.006 -0.056 RESID 130 (P): HA 4.283 4.283 4.361 -0.078 RESID 130 (P): CA 62.850 62.850 63.040 -0.190 RESID 130 (P): CB 31.610 31.610 31.226 0.384 RESID 131 (A): N 123.923 123.923 128.831 -4.908 RESID 131 (A): HA 4.163 4.163 4.328 -0.165 RESID 131 (A): CA 52.313 52.313 51.733 0.580 RESID 131 (A): CB 19.000 19.000 20.229 -1.229 RESID 131 (A): H 8.198 8.198 8.432 -0.234 RESID 132 (V): N 119.517 119.517 124.758 -5.241 RESID 132 (V): HA 4.269 4.269 4.338 -0.069 RESID 132 (V): CA 59.423 59.423 62.039 -2.616 RESID 132 (V): CB 32.560 32.560 32.610 -0.050 RESID 132 (V): H 7.825 7.825 8.718 -0.893 RESID 133 (P): HA 4.275 4.275 4.691 -0.416 RESID 133 (P): CA 63.262 63.262 62.699 0.563 RESID 133 (P): CB 31.829 31.829 33.137 -1.308 N HA C CA CB H RESID 3 (T): 2.653 -0.477 ----- -0.556 -0.717 -0.451 RESID 4 (P): ----- -0.372 ----- -0.527 -1.083 ----- RESID 8 (P): ----- 0.922 ----- 3.313 0.578 ----- RESID 9 (F): -14.831 0.590 ----- -2.462 -1.076 -2.204 RESID 10 (L): 5.581 0.159 ----- -1.152 1.631 -0.454 RESID 11 (A): 0.305 -0.054 ----- 1.236 -0.542 -0.403 RESID 12 (G): 4.846 ----- ----- 0.682 ----- 0.323 RESID 13 (A): 0.904 -0.519 ----- 0.793 -2.539 0.091 RESID 14 (P): ----- -0.164 ----- 0.344 -0.479 ----- RESID 15 (Q): 1.591 -0.047 ----- -0.928 0.055 -0.023 RESID 16 (D): -2.671 -0.125 ----- -1.149 -2.026 0.212 RESID 17 (V): 3.961 -0.050 ----- 0.106 -0.183 -0.375 RESID 18 (V): -1.952 -0.530 ----- 0.369 0.997 -1.260 RESID 19 (K): -3.390 -0.098 ----- 0.505 0.746 0.141 RESID 20 (A): -1.197 0.062 ----- 0.010 0.170 -0.001 RESID 21 (F): 1.819 -1.199 ----- -0.120 -0.973 -0.802 RESID 22 (F): -3.303 0.539 ----- 0.643 -0.235 -0.911 RESID 23 (E): 1.284 -0.045 ----- -0.350 -1.569 0.118 RESID 24 (L): 3.060 -0.303 ----- 0.416 -1.077 -0.284 RESID 25 (L): -2.781 -0.411 ----- 0.258 0.249 -1.074 RESID 26 (K): -0.905 -0.042 ----- -0.055 0.466 -0.707 RESID 27 (K): 3.001 -0.195 ----- -0.025 -0.990 0.472 RESID 28 (D): -0.429 -0.199 ----- -1.277 -3.004 0.065 RESID 29 (E): -0.821 -0.096 ----- 0.154 -0.400 -0.780 RESID 30 (T): -6.660 -0.000 ----- -1.068 -0.556 -0.194 RESID 31 (K): -0.582 0.073 ----- -0.039 1.128 -0.122 RESID 32 (T): -3.097 -0.257 ----- 0.370 -0.212 -0.056 RESID 33 (D): -1.285 0.085 ----- -1.372 -2.431 0.156 RESID 34 (P): ----- -0.230 ----- 0.206 -0.146 ----- RESID 35 (E): -1.335 -0.166 ----- -0.881 0.046 -1.415 RESID 36 (I): 2.741 -0.132 ----- 0.105 -0.070 -0.036 RESID 37 (E): -1.634 0.796 ----- 0.499 -0.161 0.095 RESID 38 (K): -1.138 0.294 ----- 0.253 -0.032 -0.354 RESID 39 (D): 1.098 0.054 ----- -0.816 -1.905 0.279 RESID 40 (L): 3.510 -0.112 ----- 0.033 1.188 0.936 RESID 41 (D): 0.015 0.137 ----- -0.208 -0.729 0.748 RESID 42 (A): -2.851 0.117 ----- -0.171 0.212 -0.340 RESID 43 (W): 3.037 -0.246 ----- 3.724 -0.888 0.592 RESID 44 (V): -3.047 0.096 ----- -0.124 0.172 1.746 RESID 45 (D): 1.200 -0.069 ----- -0.219 -2.468 -0.778 RESID 46 (T): -2.579 -0.148 ----- 0.628 0.495 0.035 RESID 47 (L): -1.449 -0.263 ----- -0.888 0.598 -0.506 RESID 48 (G): 1.658 ----- ----- -0.767 ----- 0.136 RESID 49 (G): 2.482 ----- ----- 1.703 ----- 0.188 RESID 50 (D): 1.642 0.419 ----- -1.691 -1.160 0.144 RESID 51 (Y): -3.211 -0.105 ----- 2.879 1.184 -0.804 RESID 52 (K): -0.237 -0.225 ----- 1.007 1.048 0.001 RESID 53 (A): 0.142 -0.033 ----- 0.231 -0.306 0.274 RESID 54 (K): -2.115 0.040 ----- -0.392 1.579 0.332 RESID 55 (F): 2.091 -0.708 ----- -0.410 0.689 0.908 RESID 56 (E): -0.221 0.092 ----- -0.484 -0.893 0.137 RESID 57 (T): 1.106 -0.294 ----- 1.026 0.087 0.170 RESID 58 (F): 1.021 0.087 ----- -1.862 -0.138 -0.977 RESID 59 (K): -0.174 -0.492 ----- 0.077 -0.518 -0.167 RESID 60 (K): 0.852 -0.103 ----- 0.458 0.358 -0.018 RESID 61 (E): 0.622 0.019 ----- -0.717 -1.303 0.147 RESID 62 (M): 2.252 -0.047 ----- -0.719 -0.344 -0.578 RESID 63 (K): 0.001 -0.007 ----- -0.849 -0.446 -0.425 RESID 64 (A): 0.239 0.110 ----- -0.401 -0.568 -0.332 RESID 65 (K): 0.593 0.095 ----- -1.654 -0.515 -0.273 RESID 66 (E): 0.192 0.000 ----- -0.345 -1.400 -0.015 RESID 67 (A): ----- 0.180 ----- -0.317 -0.468 ----- RESID 68 (E): -0.109 -0.087 ----- -1.009 -1.472 -0.162 RESID 69 (L): -0.252 0.123 ----- -0.384 -0.266 0.078 RESID 70 (A): 1.049 0.161 ----- -0.266 -0.260 -0.195 RESID 71 (K): -0.575 0.077 ----- -0.736 -0.940 -0.719 RESID 72 (A): 1.004 0.099 ----- -0.505 -0.160 -0.144 RESID 73 (H): -0.536 0.192 ----- -2.403 -1.662 -0.143 RESID 74 (E): -0.045 -0.053 ----- -1.194 -1.542 -0.379 RESID 75 (E): 3.144 0.038 ----- -0.965 -1.247 -0.142 RESID 76 (A): 0.448 -0.162 ----- 0.042 -0.927 -0.171 RESID 77 (V): 0.708 0.106 ----- -0.404 1.312 -0.171 RESID 78 (A): 4.057 0.004 ----- -0.825 -0.187 0.211 RESID 79 (K): -1.623 0.068 ----- -1.267 0.522 -0.709 RESID 80 (M): -0.441 -0.199 ----- 1.743 0.048 -0.375 RESID 81 (T): 0.180 -0.091 ----- 0.278 0.754 1.105 RESID 82 (P): ----- -0.251 ----- 0.353 -0.051 ----- RESID 83 (E): -3.346 -0.111 ----- 0.148 0.406 -0.222 RESID 84 (A): 1.845 -0.006 ----- -0.056 0.340 -0.511 RESID 85 (K): -0.348 -0.187 ----- 0.731 0.614 0.857 RESID 86 (K): 1.308 -0.014 ----- -0.278 0.165 0.088 RESID 87 (A): -0.613 0.071 ----- -0.676 0.374 -0.640 RESID 88 (D): -2.401 -0.171 ----- -0.802 0.749 0.310 RESID 89 (A): -1.145 -0.013 ----- 0.188 -0.735 -0.361 RESID 90 (E): -1.363 0.021 ----- -1.517 -0.878 -0.450 RESID 91 (L): 1.126 -0.033 ----- -0.586 -0.122 -0.071 RESID 92 (S): 1.386 -0.111 ----- 0.139 -0.208 0.282 RESID 93 (K): -0.174 -0.239 ----- -0.137 0.134 -0.621 RESID 94 (I): -3.004 -0.391 ----- 0.406 0.055 -0.999 RESID 95 (A): -0.154 -0.428 ----- 0.920 -0.275 0.016 RESID 96 (E): -0.306 -0.200 ----- -2.040 -3.434 -0.110 RESID 97 (D): -0.913 -0.582 ----- 0.432 -1.423 -1.073 RESID 98 (D): 4.647 0.068 ----- -2.533 -1.633 -0.051 RESID 99 (S): 0.532 -0.016 ----- -0.445 0.504 0.443 RESID 100 (L): -2.652 0.392 ----- -1.515 5.888 -0.239 RESID 101 (N): 0.036 -0.528 ----- -1.246 -1.470 0.799 RESID 102 (G): -1.905 ----- ----- 1.946 ----- 0.107 RESID 103 (I): -0.702 0.034 ----- 2.206 0.783 -0.047 RESID 104 (Q): 2.414 0.144 ----- -1.236 -0.139 -0.070 RESID 105 (K): -0.594 -0.349 ----- 1.034 1.651 0.347 RESID 106 (A): ----- -0.146 ----- -3.216 1.577 ----- RESID 107 (Q): -1.602 0.579 ----- -4.219 0.347 0.342 RESID 108 (K): 0.977 -0.017 ----- -0.209 0.270 0.184 RESID 109 (I): 0.980 -0.195 ----- 0.671 1.253 0.080 RESID 110 (Q): 0.275 -0.075 ----- -0.088 -0.194 -0.370 RESID 111 (A): -2.139 -0.067 ----- -0.342 -0.529 -0.596 RESID 112 (I): 2.032 -0.100 ----- -0.124 0.681 -0.719 RESID 113 (Y): -1.194 -0.194 ----- 0.298 0.021 0.134 RESID 114 (K): -1.287 -0.048 ----- 0.747 0.248 -0.117 RESID 115 (T): -5.897 -0.059 ----- 1.235 1.356 -0.035 RESID 116 (L): -1.164 0.182 ----- -1.462 0.507 0.022 RESID 117 (P): ----- -0.044 ----- -0.001 -0.245 ----- RESID 118 (Q): 4.308 -0.387 ----- ----- 0.008 0.124 RESID 119 (S): -3.275 -0.322 ----- 0.052 -0.913 0.273 RESID 120 (V): 0.749 -0.151 ----- 0.586 0.099 -0.669 RESID 121 (K): -0.108 -0.186 ----- 0.766 0.126 -0.060 RESID 122 (D): -2.058 -0.111 ----- -0.792 -2.143 0.271 RESID 123 (E): 0.724 -0.142 ----- 0.826 1.135 -0.645 RESID 124 (L): 1.971 -0.621 ----- 0.820 -1.023 0.047 RESID 125 (E): -3.152 0.020 ----- -1.570 -0.588 -0.371 RESID 126 (K): 0.161 -0.088 ----- 0.475 -0.502 -0.213 RESID 127 (G): -2.541 ----- ----- 0.449 ----- -0.094 RESID 128 (I): -3.769 -0.152 ----- 1.643 3.312 -0.379 RESID 129 (G): -1.870 ----- ----- -0.282 ----- -0.056 RESID 130 (P): ----- -0.078 ----- -0.190 0.384 ----- RESID 131 (A): -4.908 -0.165 ----- 0.580 -1.229 -0.234 RESID 132 (V): -5.241 -0.069 ----- -2.616 -0.050 -0.893 RESID 133 (P): ----- -0.416 ----- 0.563 -1.308 ----- DATA CS_STAT_INFO N RMS: 2.628 ppm Count: 118 Average Difference: 0.303 +/- 2.622 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 135 Average Difference: 0.074 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.159 ppm Count: 128 Average Difference: 0.175 +/- 1.150 ppm DATA CS_STAT_INFO CB RMS: 1.191 ppm Count: 123 Average Difference: 0.204 +/- 1.179 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 119 Average Difference: 0.145 +/- 0.524 ppm