For BMRB entry 18934: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.190 121.190 121.431 -0.241 RESID 2 (L): HA 4.872 4.872 4.698 0.174 RESID 2 (L): C 171.175 171.175 176.108 -4.933 RESID 2 (L): CA 51.936 51.936 54.563 -2.627 RESID 2 (L): CB 40.888 40.888 43.564 -2.676 RESID 2 (L): H 9.067 9.067 8.310 0.757 RESID 3 (T): N 112.138 112.138 112.022 0.116 RESID 3 (T): HA 4.942 4.942 4.922 0.020 RESID 3 (T): C 172.982 172.982 175.374 -2.392 RESID 3 (T): CA 58.402 58.402 59.440 -1.038 RESID 3 (T): CB 68.621 68.621 71.797 -3.176 RESID 3 (T): H 8.542 8.542 7.778 0.764 RESID 4 (L): N 121.822 121.822 123.378 -1.556 RESID 4 (L): HA 3.981 3.981 4.066 -0.085 RESID 4 (L): C 175.540 175.540 178.152 -2.612 RESID 4 (L): CA 55.906 55.906 58.623 -2.717 RESID 4 (L): CB 37.757 37.757 41.851 -4.094 RESID 4 (L): H 7.674 7.674 8.117 -0.443 RESID 5 (I): N 114.871 114.871 117.039 -2.168 RESID 5 (I): HA 3.699 3.699 3.760 -0.061 RESID 5 (I): C 175.606 175.606 177.222 -1.616 RESID 5 (I): CA 61.459 61.459 63.803 -2.344 RESID 5 (I): CB 35.073 35.073 37.572 -2.499 RESID 5 (I): H 7.698 7.698 7.958 -0.260 RESID 6 (Q): N 121.263 121.263 119.089 2.174 RESID 6 (Q): HA 4.026 4.026 4.009 0.017 RESID 6 (Q): C 175.895 175.895 178.609 -2.714 RESID 6 (Q): CA 56.026 56.026 59.300 -3.274 RESID 6 (Q): CB 26.426 26.426 28.311 -1.885 RESID 6 (Q): H 7.724 7.724 7.809 -0.085 RESID 7 (G): N 106.718 106.718 107.368 -0.650 RESID 7 (G): C 172.052 172.052 176.098 -4.046 RESID 7 (G): CA 44.696 44.696 47.209 -2.513 RESID 7 (G): H 8.613 8.613 8.911 -0.298 RESID 8 (K): N 120.263 120.263 123.036 -2.773 RESID 8 (K): HA 3.764 3.764 4.034 -0.270 RESID 8 (K): C 176.772 176.772 178.824 -2.052 RESID 8 (K): CA 57.835 57.835 58.811 -0.976 RESID 8 (K): CB 29.780 29.780 32.320 -2.540 RESID 8 (K): H 8.402 8.402 7.939 0.463 RESID 9 (K): N 120.310 120.310 119.376 0.934 RESID 9 (K): HA 4.004 4.004 4.004 0.000 RESID 9 (K): C 177.064 177.064 179.167 -2.103 RESID 9 (K): CA 57.266 57.266 58.953 -1.687 RESID 9 (K): CB 29.788 29.788 31.948 -2.160 RESID 9 (K): H 7.853 7.853 8.192 -0.339 RESID 10 (I): N 121.456 121.456 117.353 4.103 RESID 10 (I): HA 2.761 2.761 3.856 -1.095 RESID 10 (I): C 175.080 175.080 177.369 -2.289 RESID 10 (I): CA 62.706 62.706 64.860 -2.154 RESID 10 (I): CB 34.328 34.328 37.954 -3.626 RESID 10 (I): H 7.932 7.932 8.435 -0.503 RESID 11 (V): N 119.577 119.577 121.854 -2.277 RESID 11 (V): HA 3.172 3.172 3.558 -0.386 RESID 11 (V): C 174.412 174.412 178.064 -3.652 RESID 11 (V): CA 65.427 65.427 66.590 -1.163 RESID 11 (V): CB 28.364 28.364 30.468 -2.104 RESID 11 (V): H 8.082 8.082 8.477 -0.395 RESID 12 (N): N 115.867 115.867 118.018 -2.151 RESID 12 (N): HA 4.289 4.289 4.298 -0.009 RESID 12 (N): CA 53.756 53.756 56.195 -2.439 RESID 12 (N): CB 35.670 35.670 38.248 -2.578 RESID 12 (N): H 7.879 7.879 8.102 -0.223 RESID 13 (H): N 119.426 119.426 119.145 0.281 RESID 13 (H): HA 4.228 4.228 4.293 -0.065 RESID 13 (H): C 175.080 175.080 177.952 -2.872 RESID 13 (H): CA 56.816 56.816 59.328 -2.512 RESID 13 (H): CB 29.333 29.333 29.876 -0.543 RESID 13 (H): H 7.838 7.838 7.797 0.041 RESID 14 (L): N 115.777 115.777 119.019 -3.242 RESID 14 (L): HA 3.794 3.794 3.946 -0.152 RESID 14 (L): C 176.396 176.396 179.821 -3.425 RESID 14 (L): CA 54.433 54.433 58.094 -3.661 RESID 14 (L): CB 39.472 39.472 41.728 -2.256 RESID 14 (L): H 8.381 8.381 8.813 -0.432 RESID 15 (R): N 115.213 115.213 118.653 -3.440 RESID 15 (R): HA 3.842 3.842 4.073 -0.231 RESID 15 (R): C 173.493 173.493 178.440 -4.947 RESID 15 (R): CA 57.495 57.495 59.292 -1.797 RESID 15 (R): CB 27.320 27.320 29.775 -2.455 RESID 15 (R): H 7.946 7.946 8.680 -0.734 RESID 16 (S): N 108.680 108.680 115.001 -6.321 RESID 16 (S): HA 4.808 4.808 4.369 0.439 RESID 16 (S): C 173.431 173.431 174.951 -1.520 RESID 16 (S): CA 54.776 54.776 60.745 -5.969 RESID 16 (S): CB 61.538 61.538 63.315 -1.776 RESID 16 (S): H 7.020 7.020 7.895 -0.875 RESID 17 (R): N 122.175 122.175 117.811 4.364 RESID 17 (R): HA 4.490 4.490 4.567 -0.077 RESID 17 (R): C 175.623 175.623 174.650 0.973 RESID 17 (R): CA 54.094 54.094 54.833 -0.739 RESID 17 (R): CB 30.153 30.153 31.159 -1.006 RESID 17 (R): H 7.806 7.806 7.455 0.351 RESID 18 (L): N 121.998 121.998 120.587 1.411 RESID 18 (L): HA 4.951 4.951 4.504 0.447 RESID 18 (L): C 173.577 173.577 175.536 -1.959 RESID 18 (L): CA 52.393 52.393 54.588 -2.195 RESID 18 (L): CB 41.783 41.783 43.816 -2.033 RESID 18 (L): H 8.806 8.806 7.341 1.465 RESID 19 (A): N 125.776 125.776 124.593 1.183 RESID 19 (A): HA 5.036 5.036 5.040 -0.004 RESID 19 (A): C 171.092 171.092 175.287 -4.195 RESID 19 (A): CA 48.551 48.551 51.463 -2.912 RESID 19 (A): CB 21.215 21.215 22.282 -1.067 RESID 19 (A): H 8.684 8.684 8.676 0.008 RESID 20 (F): N 113.856 113.856 120.522 -6.666 RESID 20 (F): HA 5.479 5.479 4.986 0.493 RESID 20 (F): C 169.797 169.797 173.010 -3.213 RESID 20 (F): CA 53.416 53.416 55.715 -2.299 RESID 20 (F): CB 39.770 39.770 42.062 -2.292 RESID 20 (F): H 8.827 8.827 9.029 -0.202 RESID 21 (E): N 122.295 122.295 121.465 0.830 RESID 21 (E): HA 4.908 4.908 5.086 -0.178 RESID 21 (E): C 172.052 172.052 174.595 -2.543 RESID 21 (E): CA 52.621 52.621 54.768 -2.147 RESID 21 (E): CB 28.960 28.960 33.426 -4.466 RESID 21 (E): H 7.853 7.853 9.069 -1.216 RESID 22 (Y): N 125.594 125.594 126.802 -1.208 RESID 22 (Y): HA 4.738 4.738 4.920 -0.182 RESID 22 (Y): C 172.070 172.070 175.066 -2.996 RESID 22 (Y): CA 53.301 53.301 56.191 -2.889 RESID 22 (Y): CB 38.353 38.353 41.119 -2.766 RESID 22 (Y): H 8.847 8.847 9.258 -0.411 RESID 23 (N): N 127.898 127.898 126.741 1.157 RESID 23 (N): HA 4.039 4.039 4.217 -0.178 RESID 23 (N): C 172.679 172.679 175.101 -2.422 RESID 23 (N): CA 50.694 50.694 53.919 -3.224 RESID 23 (N): CB 34.179 34.179 37.587 -3.408 RESID 23 (N): H 8.991 8.991 9.278 -0.287 RESID 24 (G): N 103.320 103.320 102.746 0.574 RESID 24 (G): C 170.925 170.925 173.844 -2.919 RESID 24 (G): CA 42.653 42.653 44.978 -2.325 RESID 24 (G): H 8.586 8.586 8.198 0.388 RESID 25 (Q): N 119.296 119.296 119.828 -0.532 RESID 25 (Q): HA 4.505 4.505 4.627 -0.122 RESID 25 (Q): C 170.942 170.942 174.788 -3.846 RESID 25 (Q): CA 50.922 50.922 53.894 -2.972 RESID 25 (Q): CB 28.886 28.886 29.737 -0.851 RESID 25 (Q): H 7.625 7.625 8.000 -0.375 RESID 26 (L): N 124.194 124.194 125.337 -1.143 RESID 26 (L): HA 4.391 4.391 4.626 -0.235 RESID 26 (L): C 173.159 173.159 176.479 -3.320 RESID 26 (L): CA 51.717 51.717 54.553 -2.836 RESID 26 (L): CB 39.248 39.248 42.607 -3.359 RESID 26 (L): H 8.450 8.450 8.642 -0.192 RESID 27 (I): N 130.251 130.251 125.502 4.749 RESID 27 (I): HA 3.932 3.932 4.271 -0.339 RESID 27 (I): C 172.407 172.407 174.345 -1.938 RESID 27 (I): CA 57.041 57.041 58.428 -1.387 RESID 27 (I): CB 33.955 33.955 37.688 -3.733 RESID 27 (I): H 8.914 8.914 9.054 -0.140 RESID 28 (K): N 125.650 125.650 127.449 -1.799 RESID 28 (K): HA 4.057 4.057 4.428 -0.371 RESID 28 (K): C 173.952 173.952 176.034 -2.082 RESID 28 (K): CA 54.553 54.553 56.467 -1.914 RESID 28 (K): CB 30.004 30.004 32.752 -2.748 RESID 28 (K): H 8.231 8.231 8.492 -0.261 RESID 29 (I): N 125.802 125.802 122.108 3.694 RESID 29 (I): HA 4.176 4.176 4.476 -0.300 RESID 29 (I): C 173.075 173.075 174.335 -1.260 RESID 29 (I): CA 57.949 57.949 60.211 -2.261 RESID 29 (I): CB 35.222 35.222 39.191 -3.969 RESID 29 (I): H 8.082 8.082 8.771 -0.689 RESID 30 (L): N 128.750 128.750 125.151 3.599 RESID 30 (L): HA 4.259 4.259 5.002 -0.743 RESID 30 (L): CA 52.280 52.280 53.136 -0.856 RESID 30 (L): CB 39.323 39.323 44.486 -5.163 RESID 30 (L): H 8.980 8.980 8.465 0.515 RESID 31 (S): N 117.327 117.327 116.431 0.896 RESID 31 (S): HA 4.139 4.139 4.338 -0.199 RESID 31 (S): CA 58.966 58.966 60.347 -1.381 RESID 31 (S): CB 60.122 60.122 62.851 -2.729 RESID 31 (S): H 8.651 8.651 8.912 -0.261 RESID 32 (K): N 115.443 115.443 117.850 -2.407 RESID 32 (K): HA 4.219 4.219 4.157 0.062 RESID 32 (K): C 173.389 173.389 177.210 -3.821 RESID 32 (K): CA 55.003 55.003 58.034 -3.031 RESID 32 (K): CB 28.513 28.513 32.075 -3.562 RESID 32 (K): H 8.055 8.055 8.137 -0.082 RESID 33 (N): N 118.614 118.614 115.073 3.541 RESID 33 (N): HA 4.907 4.907 4.889 0.018 RESID 33 (N): C 173.322 173.322 173.323 -0.001 RESID 33 (N): CA 49.679 49.679 53.699 -4.020 RESID 33 (N): CB 36.117 36.117 41.649 -5.532 RESID 33 (N): H 7.952 7.952 7.889 0.063 RESID 34 (I): N 119.203 119.203 119.832 -0.629 RESID 34 (I): HA 4.789 4.789 4.980 -0.191 RESID 34 (I): C 172.867 172.867 174.162 -1.295 RESID 34 (I): CA 58.169 58.169 60.316 -2.147 RESID 34 (I): CB 37.310 37.310 41.010 -3.700 RESID 34 (I): H 7.425 7.425 7.357 0.068 RESID 35 (V): N 128.698 128.698 126.620 2.078 RESID 35 (V): HA 4.346 4.346 4.417 -0.071 RESID 35 (V): C 172.386 172.386 174.575 -2.189 RESID 35 (V): CA 57.727 57.727 60.369 -2.642 RESID 35 (V): CB 32.986 32.986 34.993 -2.007 RESID 35 (V): H 9.546 9.546 8.939 0.607 RESID 36 (A): N 129.945 129.945 131.320 -1.375 RESID 36 (A): HA 4.573 4.573 4.514 0.059 RESID 36 (A): C 174.036 174.036 176.931 -2.895 RESID 36 (A): CA 50.355 50.355 52.049 -1.694 RESID 36 (A): CB 16.239 16.239 19.026 -2.787 RESID 36 (A): H 8.742 8.742 8.548 0.194 RESID 37 (V): N 116.124 116.124 121.260 -5.136 RESID 37 (V): HA 4.558 4.558 4.498 0.060 RESID 37 (V): C 172.240 172.240 174.417 -2.177 RESID 37 (V): CA 57.153 57.153 59.778 -2.625 RESID 37 (V): CB 30.302 30.302 34.244 -3.942 RESID 37 (V): H 8.395 8.395 8.772 -0.377 RESID 38 (G): N 108.362 108.362 111.373 -3.011 RESID 38 (G): C 171.906 171.906 174.638 -2.732 RESID 38 (G): CA 43.561 43.561 45.491 -1.930 RESID 38 (G): H 8.191 8.191 8.014 0.177 RESID 39 (S): N 116.236 116.236 117.856 -1.620 RESID 39 (S): HA 4.274 4.274 4.143 0.131 RESID 39 (S): CA 58.288 58.288 61.818 -3.530 RESID 39 (S): CB 60.047 60.047 63.100 -3.053 RESID 39 (S): H 8.284 8.284 8.705 -0.421 RESID 40 (L): N 122.630 122.630 121.197 1.433 RESID 40 (L): HA 4.074 4.074 4.090 -0.016 RESID 40 (L): C 178.212 178.212 178.391 -0.179 RESID 40 (L): CA 56.705 56.705 57.883 -1.178 RESID 40 (L): CB 39.994 39.994 40.965 -0.971 RESID 40 (L): H 8.456 8.456 8.198 0.258 RESID 41 (R): N 121.383 121.383 117.940 3.443 RESID 41 (R): HA 3.951 3.951 4.091 -0.140 RESID 41 (R): C 174.245 174.245 177.989 -3.744 RESID 41 (R): CA 56.250 56.250 58.252 -2.002 RESID 41 (R): CB 26.649 26.649 30.194 -3.545 RESID 41 (R): H 6.917 6.917 7.735 -0.818 RESID 42 (R): N 112.879 112.879 117.557 -4.678 RESID 42 (R): HA 3.627 3.627 4.277 -0.650 RESID 42 (R): C 170.006 170.006 175.404 -5.398 RESID 42 (R): CA 54.777 54.777 56.463 -1.686 RESID 42 (R): CB 27.544 27.544 30.547 -3.003 RESID 42 (R): H 6.954 6.954 7.518 -0.564 RESID 43 (E): N 112.553 112.553 113.732 -1.179 RESID 43 (E): HA 3.642 3.642 3.952 -0.310 RESID 43 (E): C 173.159 173.159 174.827 -1.668 RESID 43 (E): CA 54.323 54.323 57.172 -2.849 RESID 43 (E): CB 23.369 23.369 27.086 -3.717 RESID 43 (E): H 7.721 7.721 7.799 -0.078 RESID 44 (E): N 119.124 119.124 118.845 0.279 RESID 44 (E): HA 4.121 4.121 4.447 -0.326 RESID 44 (E): C 172.115 172.115 177.163 -5.048 RESID 44 (E): CA 54.889 54.889 54.816 0.073 RESID 44 (E): CB 26.202 26.202 31.132 -4.930 RESID 44 (E): H 7.264 7.264 7.898 -0.634 RESID 45 (K): N 115.473 115.473 121.108 -5.635 RESID 45 (K): HA 3.839 3.839 4.182 -0.343 RESID 45 (K): C 174.871 174.871 176.747 -1.876 RESID 45 (K): CA 57.154 57.154 58.673 -1.519 RESID 45 (K): CB 30.451 30.451 33.300 -2.849 RESID 45 (K): H 7.949 7.949 8.622 -0.673 RESID 46 (M): N 115.233 115.233 116.750 -1.517 RESID 46 (M): HA 5.105 5.105 5.016 0.089 RESID 46 (M): C 171.363 171.363 174.214 -2.851 RESID 46 (M): CA 49.675 49.675 54.811 -5.136 RESID 46 (M): CB 31.569 31.569 36.227 -4.658 RESID 46 (M): H 7.650 7.650 7.496 0.154 RESID 47 (L): N 120.733 120.733 120.518 0.215 RESID 47 (L): HA 4.759 4.759 4.957 -0.198 RESID 47 (L): C 171.364 171.364 175.302 -3.938 RESID 47 (L): CA 49.498 49.498 53.271 -3.773 RESID 47 (L): CB 41.335 41.335 44.209 -2.874 RESID 47 (L): H 9.479 9.479 8.990 0.489 RESID 48 (N): N 123.092 123.092 119.969 3.123 RESID 48 (N): HA 4.530 4.530 4.577 -0.047 RESID 48 (N): C 171.112 171.112 174.988 -3.876 RESID 48 (N): CA 53.078 53.078 55.334 -2.256 RESID 48 (N): CB 35.744 35.744 39.007 -3.263 RESID 48 (N): H 10.097 10.097 8.959 1.138 RESID 49 (D): N 119.467 119.467 116.335 3.132 RESID 49 (D): HA 4.250 4.250 4.869 -0.619 RESID 49 (D): CA 48.890 48.890 52.874 -3.984 RESID 49 (D): CB 38.801 38.801 43.840 -5.039 RESID 49 (D): H 7.760 7.760 7.927 -0.167 RESID 50 (V): N 117.395 117.395 119.940 -2.545 RESID 50 (V): HA 4.072 4.072 4.179 -0.107 RESID 50 (V): C 170.089 170.089 174.836 -4.747 RESID 50 (V): CA 59.990 59.990 62.275 -2.285 RESID 50 (V): CB 30.451 30.451 33.006 -2.555 RESID 50 (V): H 7.772 7.772 8.268 -0.496 RESID 51 (D): N 126.344 126.344 128.173 -1.829 RESID 51 (D): HA 5.450 5.450 5.587 -0.137 RESID 51 (D): CA 50.585 50.585 53.408 -2.823 RESID 51 (D): CB 40.739 40.739 43.840 -3.101 RESID 51 (D): H 8.604 8.604 8.322 0.282 RESID 52 (L): N 123.955 123.955 122.135 1.820 RESID 52 (L): HA 4.793 4.793 4.843 -0.050 RESID 52 (L): C 170.298 170.298 175.295 -4.997 RESID 52 (L): CA 50.698 50.698 53.823 -3.125 RESID 52 (L): CB 43.572 43.572 44.448 -0.876 RESID 52 (L): H 9.454 9.454 9.195 0.259 RESID 53 (L): N 125.210 125.210 125.239 -0.029 RESID 53 (L): HA 4.799 4.799 4.393 0.406 RESID 53 (L): CA 50.591 50.591 54.487 -3.896 RESID 53 (L): CB 42.901 42.901 42.888 0.013 RESID 53 (L): H 9.083 9.083 8.675 0.407 RESID 54 (I): N 127.066 127.066 125.681 1.385 RESID 54 (I): HA 4.813 4.813 4.606 0.207 RESID 54 (I): C 172.261 172.261 175.016 -2.755 RESID 54 (I): CA 56.475 56.475 60.562 -4.087 RESID 54 (I): CB 37.012 37.012 38.411 -1.399 RESID 54 (I): H 9.297 9.297 9.081 0.216 RESID 55 (I): N 127.251 127.251 128.682 -1.431 RESID 55 (I): HA 4.679 4.679 4.749 -0.070 RESID 55 (I): C 172.867 172.867 174.859 -1.992 RESID 55 (I): CA 55.457 55.457 60.065 -4.608 RESID 55 (I): CB 32.864 32.864 38.205 -5.341 RESID 55 (I): H 9.243 9.243 8.850 0.393 RESID 56 (V): N 129.261 129.261 125.007 4.254 RESID 56 (V): HA 4.294 4.294 4.598 -0.304 RESID 56 (V): CA 56.583 56.583 58.339 -1.756 RESID 56 (V): CB 30.675 30.675 34.638 -3.962 RESID 56 (V): H 9.175 9.175 8.687 0.488 RESID 57 (P): HA 4.345 4.345 4.415 -0.070 RESID 57 (P): C 173.728 173.728 176.085 -2.357 RESID 57 (P): CA 62.249 62.249 63.619 -1.370 RESID 57 (P): CB 30.015 30.015 32.016 -2.001 RESID 58 (E): N 113.921 113.921 118.157 -4.236 RESID 58 (E): HA 4.729 4.729 4.505 0.224 RESID 58 (E): C 173.180 173.180 176.003 -2.823 RESID 58 (E): CA 51.987 51.987 54.981 -2.994 RESID 58 (E): CB 29.787 29.787 32.781 -2.994 RESID 58 (E): H 6.736 6.736 7.947 -1.211 RESID 59 (K): N 126.244 126.244 124.324 1.920 RESID 59 (K): HA 3.840 3.840 3.863 -0.023 RESID 59 (K): C 176.304 176.304 178.004 -1.700 RESID 59 (K): CA 57.420 57.420 60.596 -3.176 RESID 59 (K): CB 29.558 29.558 32.422 -2.865 RESID 59 (K): H 8.921 8.921 8.695 0.226 RESID 60 (K): N 117.478 117.478 118.393 -0.915 RESID 60 (K): HA 4.180 4.180 3.815 0.365 RESID 60 (K): C 174.224 174.224 178.040 -3.816 RESID 60 (K): CA 55.838 55.838 58.767 -2.929 RESID 60 (K): CB 28.886 28.886 31.560 -2.674 RESID 60 (K): H 8.956 8.956 8.092 0.864 RESID 61 (L): N 115.179 115.179 118.395 -3.216 RESID 61 (L): HA 4.181 4.181 3.567 0.614 RESID 61 (L): C 175.686 175.686 179.108 -3.422 RESID 61 (L): CA 52.429 52.429 56.719 -4.290 RESID 61 (L): CB 39.397 39.397 41.603 -2.206 RESID 61 (L): H 7.313 7.313 7.545 -0.232 RESID 62 (L): N 119.327 119.327 118.966 0.361 RESID 62 (L): HA 3.760 3.760 3.869 -0.109 RESID 62 (L): CA 56.715 56.715 57.955 -1.240 RESID 62 (L): CB 39.077 39.077 41.850 -2.773 RESID 62 (L): H 7.326 7.326 7.614 -0.288 RESID 63 (K): N 114.038 114.038 116.750 -2.712 RESID 63 (K): HA 3.924 3.924 4.031 -0.107 RESID 63 (K): C 172.679 172.679 178.317 -5.638 RESID 63 (K): CA 55.159 55.159 58.249 -3.090 RESID 63 (K): CB 28.886 28.886 32.250 -3.364 RESID 63 (K): H 8.123 8.123 7.626 0.497 RESID 64 (H): N 114.797 114.797 117.337 -2.540 RESID 64 (H): HA 4.466 4.466 4.426 0.040 RESID 64 (H): C 173.618 173.618 176.262 -2.644 RESID 64 (H): CA 53.573 53.573 56.978 -3.405 RESID 64 (H): CB 30.461 30.461 30.115 0.346 RESID 64 (H): H 7.601 7.601 7.606 -0.005 RESID 65 (V): N 118.174 118.174 117.628 0.546 RESID 65 (V): HA 2.901 2.901 3.120 -0.219 RESID 65 (V): C 173.605 173.605 176.520 -2.915 RESID 65 (V): CA 63.760 63.760 63.889 -0.129 RESID 65 (V): CB 28.195 28.195 31.157 -2.962 RESID 65 (V): H 6.850 6.850 6.914 -0.064 RESID 66 (L): N 114.018 114.018 118.951 -4.933 RESID 66 (L): HA 4.141 4.141 4.173 -0.032 RESID 66 (L): C 175.101 175.101 177.050 -1.949 RESID 66 (L): CA 55.851 55.851 57.877 -2.026 RESID 66 (L): CB 34.775 34.775 39.545 -4.770 RESID 66 (L): H 8.703 8.703 7.054 1.649 RESID 67 (P): HA 4.439 4.439 4.227 0.212 RESID 67 (P): C 173.863 173.863 177.382 -3.519 RESID 67 (P): CA 62.646 62.646 64.774 -2.128 RESID 67 (P): CB 28.880 28.880 31.886 -3.006 RESID 68 (N): N 111.480 111.480 115.733 -4.253 RESID 68 (N): HA 5.252 5.252 4.935 0.317 RESID 68 (N): CA 48.600 48.600 52.631 -4.031 RESID 68 (N): CB 38.353 38.353 41.217 -2.864 RESID 68 (N): H 7.011 7.011 8.041 -1.030 RESID 69 (I): N 122.641 122.641 123.377 -0.736 RESID 69 (I): HA 4.544 4.544 4.527 0.017 RESID 69 (I): C 171.509 171.509 173.673 -2.164 RESID 69 (I): CA 57.205 57.205 60.105 -2.900 RESID 69 (I): CB 36.580 36.580 40.925 -4.346 RESID 69 (I): H 7.151 7.151 8.588 -1.437 RESID 70 (R): N 126.375 126.375 126.989 -0.614 RESID 70 (R): HA 4.755 4.755 4.159 0.596 RESID 70 (R): C 171.802 171.802 173.586 -1.784 RESID 70 (R): CA 50.857 50.857 53.891 -3.034 RESID 70 (R): CB 30.675 30.675 33.744 -3.069 RESID 70 (R): H 8.945 8.945 9.024 -0.079 RESID 71 (I): N 119.088 119.088 118.356 0.732 RESID 71 (I): HA 4.634 4.634 4.677 -0.043 RESID 71 (I): C 172.804 172.804 175.666 -2.862 RESID 71 (I): CA 57.418 57.418 59.087 -1.669 RESID 71 (I): CB 36.346 36.346 41.854 -5.508 RESID 71 (I): H 7.580 7.580 8.455 -0.875 RESID 72 (K): N 128.132 128.132 125.204 2.928 RESID 72 (K): HA 4.207 4.207 4.383 -0.176 RESID 72 (K): C 174.871 174.871 177.372 -2.501 RESID 72 (K): CA 54.932 54.932 55.829 -0.897 RESID 72 (K): CB 29.777 29.777 31.119 -1.342 RESID 72 (K): H 8.617 8.617 8.288 0.329 RESID 73 (G): N 113.270 113.270 112.894 0.376 RESID 73 (G): C 171.071 171.071 173.602 -2.531 RESID 73 (G): CA 43.606 43.606 45.623 -2.017 RESID 73 (G): H 8.858 8.858 8.879 -0.021 RESID 74 (L): N 119.818 119.818 120.131 -0.313 RESID 74 (L): HA 4.930 4.930 4.688 0.242 RESID 74 (L): C 173.034 173.034 175.264 -2.230 RESID 74 (L): CA 51.310 51.310 54.029 -2.719 RESID 74 (L): CB 42.454 42.454 46.249 -3.795 RESID 74 (L): H 7.421 7.421 7.642 -0.221 RESID 75 (S): N 119.707 119.707 118.054 1.653 RESID 75 (S): HA 4.681 4.681 4.677 0.004 RESID 75 (S): C 170.361 170.361 173.542 -3.181 RESID 75 (S): CA 55.617 55.617 58.068 -2.451 RESID 75 (S): CB 61.050 61.050 63.698 -2.648 RESID 75 (S): H 8.965 8.965 8.510 0.455 RESID 76 (F): N 118.818 118.818 121.098 -2.280 RESID 76 (F): HA 5.705 5.705 5.584 0.121 RESID 76 (F): C 170.716 170.716 174.564 -3.848 RESID 76 (F): CA 53.118 53.118 55.330 -2.212 RESID 76 (F): CB 40.217 40.217 42.313 -2.096 RESID 76 (F): H 8.069 8.069 7.959 0.110 RESID 77 (S): N 114.348 114.348 114.331 0.017 RESID 77 (S): HA 4.735 4.735 4.897 -0.163 RESID 77 (S): CA 53.572 53.572 57.636 -4.064 RESID 77 (S): CB 63.312 63.312 66.346 -3.034 RESID 77 (S): H 8.976 8.976 8.774 0.202 RESID 78 (V): N 124.421 124.421 124.230 0.191 RESID 78 (V): HA 4.235 4.235 4.342 -0.107 RESID 78 (V): C 173.326 173.326 175.527 -2.201 RESID 78 (V): CA 59.921 59.921 61.873 -1.952 RESID 78 (V): CB 30.004 30.004 33.186 -3.182 RESID 78 (V): H 8.941 8.941 8.688 0.253 RESID 79 (K): N 129.422 129.422 128.067 1.355 RESID 79 (K): HA 4.398 4.398 4.810 -0.412 RESID 79 (K): C 173.702 173.702 174.848 -1.146 RESID 79 (K): CA 54.028 54.028 54.623 -0.596 RESID 79 (K): CB 30.010 30.010 36.623 -6.614 RESID 79 (K): H 9.177 9.177 9.049 0.128 RESID 80 (V): N 116.181 116.181 119.960 -3.779 RESID 80 (V): HA 4.261 4.261 4.258 0.003 RESID 80 (V): CA 58.560 58.560 60.883 -2.323 RESID 80 (V): CB 32.060 32.060 34.057 -1.997 RESID 80 (V): H 7.542 7.542 8.313 -0.771 RESID 81 (C): N 126.647 126.647 123.896 2.751 RESID 81 (C): HA 4.683 4.683 4.615 0.068 RESID 81 (C): C 169.797 169.797 173.831 -4.034 RESID 81 (C): CA 56.513 56.513 57.801 -1.288 RESID 81 (C): CB 25.931 25.931 29.828 -3.897 RESID 81 (C): H 8.934 8.934 8.719 0.215 RESID 82 (G): N 117.876 117.876 114.204 3.672 RESID 82 (G): C 168.878 168.878 174.607 -5.729 RESID 82 (G): CA 41.560 41.560 46.289 -4.729 RESID 82 (G): H 8.044 8.044 8.189 -0.145 RESID 83 (E): N 116.633 116.633 121.643 -5.010 RESID 83 (E): HA 3.968 3.968 4.319 -0.351 RESID 83 (E): C 175.936 175.936 177.719 -1.783 RESID 83 (E): CA 56.749 56.749 57.074 -0.325 RESID 83 (E): CB 28.196 28.196 30.114 -1.918 RESID 83 (E): H 8.286 8.286 8.592 -0.306 RESID 84 (R): N 113.342 113.342 117.269 -3.927 RESID 84 (R): HA 4.848 4.848 4.553 0.295 RESID 84 (R): C 173.430 173.430 175.380 -1.950 RESID 84 (R): CA 51.314 51.314 55.192 -3.878 RESID 84 (R): CB 29.334 29.334 31.431 -2.097 RESID 84 (R): H 8.366 8.366 8.190 0.176 RESID 85 (K): N 119.067 119.067 120.232 -1.165 RESID 85 (K): HA 5.200 5.200 3.722 1.478 RESID 85 (K): C 172.031 172.031 175.256 -3.225 RESID 85 (K): CA 52.900 52.900 55.985 -3.085 RESID 85 (K): CB 32.729 32.729 33.353 -0.624 RESID 85 (K): H 6.794 6.794 7.639 -0.845 RESID 86 (C): N 127.355 127.355 118.536 8.819 RESID 86 (C): HA 4.926 4.926 4.691 0.235 RESID 86 (C): C 168.043 168.043 172.994 -4.951 RESID 86 (C): CA 53.124 53.124 57.680 -4.556 RESID 86 (C): CB 28.422 28.422 31.419 -2.997 RESID 86 (C): H 9.257 9.257 8.185 1.072 RESID 87 (V): N 125.351 125.351 121.920 3.431 RESID 87 (V): HA 4.705 4.705 4.474 0.231 RESID 87 (V): C 171.864 171.864 173.808 -1.944 RESID 87 (V): CA 59.016 59.016 61.542 -2.526 RESID 87 (V): CB 31.144 31.144 34.793 -3.649 RESID 87 (V): H 8.627 8.627 8.953 -0.326 RESID 88 (L): N 127.342 127.342 126.253 1.089 RESID 88 (L): HA 5.324 5.324 5.447 -0.123 RESID 88 (L): C 172.992 172.992 174.926 -1.934 RESID 88 (L): CA 50.172 50.172 53.538 -3.366 RESID 88 (L): CB 42.700 42.700 47.233 -4.534 RESID 88 (L): H 9.566 9.566 9.299 0.267 RESID 89 (F): N 119.585 119.585 122.094 -2.509 RESID 89 (F): HA 5.605 5.605 5.479 0.126 RESID 89 (F): C 174.224 174.224 173.545 0.679 RESID 89 (F): CA 53.119 53.119 55.766 -2.647 RESID 89 (F): CB 37.031 37.031 43.104 -6.073 RESID 89 (F): H 8.928 8.928 8.808 0.120 RESID 90 (I): N 118.580 118.580 118.606 -0.026 RESID 90 (I): HA 5.129 5.129 5.004 0.125 RESID 90 (I): C 170.904 170.904 173.050 -2.146 RESID 90 (I): CA 56.296 56.296 59.259 -2.963 RESID 90 (I): CB 38.617 38.617 42.291 -3.674 RESID 90 (I): H 9.351 9.351 8.728 0.623 RESID 91 (E): N 122.976 122.976 124.856 -1.880 RESID 91 (E): HA 5.160 5.160 4.930 0.230 RESID 91 (E): C 172.867 172.867 174.669 -1.802 RESID 91 (E): CA 52.217 52.217 54.681 -2.464 RESID 91 (E): CB 27.975 27.975 33.823 -5.848 RESID 91 (E): H 8.149 8.149 8.917 -0.768 RESID 92 (W): N 126.743 126.743 123.377 3.366 RESID 92 (W): HA 4.850 4.850 5.194 -0.344 RESID 92 (W): C 172.240 172.240 175.191 -2.951 RESID 92 (W): CA 53.806 53.806 56.635 -2.829 RESID 92 (W): CB 28.662 28.662 31.892 -3.231 RESID 92 (W): H 9.313 9.313 8.554 0.759 RESID 93 (E): N 126.797 126.797 121.603 5.194 RESID 93 (E): HA 3.474 3.474 4.008 -0.534 RESID 93 (E): C 172.908 172.908 175.821 -2.913 RESID 93 (E): CA 54.477 54.477 57.174 -2.697 RESID 93 (E): CB 24.124 24.124 27.952 -3.828 RESID 93 (E): H 8.797 8.797 9.026 -0.229 RESID 94 (K): N 108.122 108.122 110.716 -2.594 RESID 94 (K): HA 3.698 3.698 3.999 -0.301 RESID 94 (K): C 172.637 172.637 176.007 -3.370 RESID 94 (K): CA 55.159 55.159 57.236 -2.076 RESID 94 (K): CB 26.840 26.840 31.021 -4.181 RESID 94 (K): H 8.537 8.537 8.427 0.110 RESID 95 (K): N 120.999 120.999 119.228 1.771 RESID 95 (K): HA 4.560 4.560 4.547 0.013 RESID 95 (K): C 171.572 171.572 174.458 -2.886 RESID 95 (K): CA 51.985 51.985 55.014 -3.030 RESID 95 (K): CB 32.730 32.730 35.554 -2.824 RESID 95 (K): H 7.820 7.820 7.609 0.211 RESID 96 (T): N 115.342 115.342 112.880 2.462 RESID 96 (T): HA 5.254 5.254 4.856 0.398 RESID 96 (T): C 171.518 171.518 173.005 -1.487 RESID 96 (T): CA 58.781 58.781 59.931 -1.150 RESID 96 (T): CB 67.391 67.391 71.145 -3.754 RESID 96 (T): H 7.781 7.781 7.745 0.036 RESID 97 (Y): N 123.430 123.430 122.067 1.363 RESID 97 (Y): HA 4.760 4.760 4.805 -0.045 RESID 97 (Y): C 170.444 170.444 174.188 -3.744 RESID 97 (Y): CA 53.354 53.354 56.709 -3.355 RESID 97 (Y): CB 39.756 39.756 42.583 -2.826 RESID 97 (Y): H 9.020 9.020 9.016 0.004 RESID 98 (Q): N 122.635 122.635 120.182 2.453 RESID 98 (Q): HA 4.656 4.656 4.893 -0.237 RESID 98 (Q): C 169.901 169.901 174.051 -4.150 RESID 98 (Q): CA 52.894 52.894 55.104 -2.210 RESID 98 (Q): CB 27.974 27.974 30.852 -2.878 RESID 98 (Q): H 8.695 8.695 9.037 -0.342 RESID 99 (L): N 130.510 130.510 127.202 3.308 RESID 99 (L): HA 4.959 4.959 5.414 -0.455 RESID 99 (L): C 169.895 169.895 174.558 -4.663 RESID 99 (L): CA 50.180 50.180 53.446 -3.266 RESID 99 (L): CB 43.146 43.146 45.389 -2.243 RESID 99 (L): H 9.206 9.206 9.181 0.025 RESID 100 (D): N 129.093 129.093 128.121 0.972 RESID 100 (D): HA 5.105 5.105 5.146 -0.041 RESID 100 (D): CA 49.501 49.501 53.764 -4.263 RESID 100 (D): CB 39.994 39.994 43.473 -3.479 RESID 100 (D): H 9.060 9.060 8.822 0.238 RESID 101 (L): N 119.756 119.756 118.963 0.793 RESID 101 (L): HA 5.192 5.192 5.713 -0.521 RESID 101 (L): C 171.718 171.718 175.082 -3.364 RESID 101 (L): CA 49.501 49.501 53.868 -4.367 RESID 101 (L): CB 42.006 42.006 45.447 -3.441 RESID 101 (L): H 8.536 8.536 8.493 0.043 RESID 102 (F): N 119.803 119.803 121.126 -1.323 RESID 102 (F): HA 5.324 5.324 5.038 0.286 RESID 102 (F): CA 52.215 52.215 55.311 -3.096 RESID 102 (F): CB 39.528 39.528 42.569 -3.041 RESID 102 (F): H 8.733 8.733 8.894 -0.161 RESID 103 (T): N 107.681 107.681 117.138 -9.457 RESID 103 (T): HA 5.646 5.646 4.846 0.800 RESID 103 (T): C 172.052 172.052 173.817 -1.765 RESID 103 (T): CA 55.611 55.611 60.472 -4.861 RESID 103 (T): CB 69.217 69.217 69.005 0.212 RESID 103 (T): H 7.940 7.940 8.220 -0.280 RESID 104 (A): N 121.958 121.958 129.610 -7.652 RESID 104 (A): HA 4.573 4.573 4.962 -0.389 RESID 104 (A): C 172.992 172.992 175.127 -2.135 RESID 104 (A): CA 47.683 47.683 50.381 -2.698 RESID 104 (A): CB 20.951 20.951 22.808 -1.857 RESID 104 (A): H 8.651 8.651 8.975 -0.324 RESID 105 (L): N 120.296 120.296 119.250 1.046 RESID 105 (L): HA 4.934 4.934 5.153 -0.219 RESID 105 (L): C 172.031 172.031 178.880 -6.849 RESID 105 (L): CA 50.859 50.859 52.959 -2.100 RESID 105 (L): CB 40.201 40.201 43.402 -3.201 RESID 105 (L): H 8.351 8.351 9.247 -0.896 RESID 106 (A): N 124.152 124.152 123.646 0.506 RESID 106 (A): HA 3.827 3.827 4.012 -0.185 RESID 106 (A): C 178.338 178.338 179.121 -0.783 RESID 106 (A): CA 54.032 54.032 55.247 -1.215 RESID 106 (A): CB 15.507 15.507 18.404 -2.897 RESID 106 (A): H 8.068 8.068 8.442 -0.374 RESID 107 (E): N 115.897 115.897 115.222 0.675 RESID 107 (E): HA 4.261 4.261 4.073 0.188 RESID 107 (E): C 174.892 174.892 176.665 -1.773 RESID 107 (E): CA 56.292 56.292 57.880 -1.588 RESID 107 (E): CB 26.159 26.159 29.040 -2.881 RESID 107 (E): H 9.664 9.664 8.732 0.932 RESID 108 (E): N 115.684 115.684 118.947 -3.263 RESID 108 (E): HA 4.512 4.512 4.270 0.242 RESID 108 (E): CA 52.671 52.671 55.686 -3.015 RESID 108 (E): CB 27.747 27.747 29.107 -1.360 RESID 108 (E): H 7.632 7.632 7.813 -0.181 RESID 109 (K): N 119.324 119.324 121.705 -2.381 RESID 109 (K): HA 3.843 3.843 4.187 -0.344 RESID 109 (K): C 169.839 169.839 176.143 -6.304 RESID 109 (K): CA 60.592 60.592 62.044 -1.452 RESID 109 (K): CB 28.655 28.655 31.022 -2.367 RESID 109 (K): H 7.552 7.552 7.351 0.201 RESID 110 (P): HA 3.925 3.925 4.435 -0.510 RESID 110 (P): C 174.285 174.285 179.406 -5.121 RESID 110 (P): CA 63.998 63.998 65.816 -1.818 RESID 110 (P): CB 27.747 27.747 31.445 -3.698 RESID 111 (Y): N 114.378 114.378 118.627 -4.249 RESID 111 (Y): HA 3.830 3.830 4.292 -0.462 RESID 111 (Y): C 176.584 176.584 178.042 -1.458 RESID 111 (Y): CA 56.745 56.745 60.166 -3.421 RESID 111 (Y): CB 33.638 33.638 36.964 -3.326 RESID 111 (Y): H 6.388 6.388 8.352 -1.964 RESID 112 (A): N 124.190 124.190 122.211 1.979 RESID 112 (A): HA 3.899 3.899 4.122 -0.223 RESID 112 (A): C 176.208 176.208 179.743 -3.535 RESID 112 (A): CA 52.667 52.667 55.362 -2.696 RESID 112 (A): CB 16.420 16.420 18.412 -1.992 RESID 112 (A): H 8.620 8.620 7.895 0.725 RESID 113 (I): N 118.663 118.663 118.807 -0.144 RESID 113 (I): HA 3.326 3.326 3.845 -0.519 RESID 113 (I): C 175.477 175.477 178.267 -2.790 RESID 113 (I): CA 64.221 64.221 63.666 0.555 RESID 113 (I): CB 35.664 35.664 36.808 -1.144 RESID 113 (I): H 8.640 8.640 8.080 0.560 RESID 114 (F): N 121.946 121.946 120.506 1.440 RESID 114 (F): HA 4.550 4.550 4.196 0.354 RESID 114 (F): C 175.372 175.372 177.253 -1.881 RESID 114 (F): CA 59.451 59.451 61.215 -1.764 RESID 114 (F): CB 37.723 37.723 38.678 -0.955 RESID 114 (F): H 7.777 7.777 8.570 -0.793 RESID 115 (H): N 118.270 118.270 119.545 -1.275 RESID 115 (H): HA 3.920 3.920 3.969 -0.049 RESID 115 (H): C 174.328 174.328 177.173 -2.845 RESID 115 (H): CA 57.425 57.425 59.609 -2.184 RESID 115 (H): CB 30.010 30.010 30.167 -0.157 RESID 115 (H): H 8.276 8.276 8.073 0.203 RESID 116 (F): N 109.884 109.884 114.831 -4.947 RESID 116 (F): HA 4.440 4.440 4.438 0.002 RESID 116 (F): C 174.850 174.850 177.189 -2.339 RESID 116 (F): CA 57.199 57.199 60.022 -2.823 RESID 116 (F): CB 34.997 34.997 38.468 -3.471 RESID 116 (F): H 8.614 8.614 8.270 0.344 RESID 117 (T): N 116.995 116.995 115.648 1.347 RESID 117 (T): HA 4.309 4.309 4.087 0.222 RESID 117 (T): CA 64.224 64.224 66.429 -2.205 RESID 117 (T): CB 65.341 65.341 69.284 -3.942 RESID 117 (T): H 7.623 7.623 7.877 -0.254 RESID 118 (G): N 106.807 106.807 106.182 0.625 RESID 118 (G): C 167.625 167.625 171.486 -3.861 RESID 118 (G): CA 41.569 41.569 44.694 -3.125 RESID 118 (G): H 6.897 6.897 7.416 -0.519 RESID 119 (P): HA 4.668 4.668 4.727 -0.059 RESID 119 (P): C 174.690 174.690 176.875 -2.185 RESID 119 (P): CA 60.373 60.373 62.037 -1.664 RESID 119 (P): CB 32.051 32.051 34.341 -2.290 RESID 120 (V): N 122.263 122.263 123.772 -1.509 RESID 120 (V): HA 3.025 3.025 3.386 -0.361 RESID 120 (V): C 174.670 174.670 177.387 -2.717 RESID 120 (V): CA 64.901 64.901 65.747 -0.846 RESID 120 (V): CB 28.422 28.422 32.027 -3.605 RESID 120 (V): H 9.418 9.418 8.596 0.822 RESID 121 (S): N 113.164 113.164 115.107 -1.943 RESID 121 (S): HA 3.815 3.815 4.069 -0.254 RESID 121 (S): CA 58.791 58.791 61.164 -2.373 RESID 121 (S): CB 58.548 58.548 62.256 -3.708 RESID 121 (S): H 8.380 8.380 8.274 0.106 RESID 122 (Y): N 124.525 124.525 123.760 0.765 RESID 122 (Y): HA 4.177 4.177 4.096 0.081 RESID 122 (Y): C 173.262 173.262 177.183 -3.921 RESID 122 (Y): CA 56.524 56.524 60.441 -3.917 RESID 122 (Y): CB 36.811 36.811 38.214 -1.403 RESID 122 (Y): H 6.441 6.441 7.490 -1.049 RESID 123 (L): N 117.017 117.017 119.436 -2.419 RESID 123 (L): HA 3.506 3.506 3.613 -0.107 RESID 123 (L): C 176.772 176.772 178.736 -1.964 RESID 123 (L): CA 54.702 54.702 58.114 -3.412 RESID 123 (L): CB 37.952 37.952 41.229 -3.277 RESID 123 (L): H 7.416 7.416 7.208 0.208 RESID 124 (I): N 117.820 117.820 118.940 -1.120 RESID 124 (I): HA 3.502 3.502 3.494 0.008 RESID 124 (I): C 175.957 175.957 178.203 -2.246 RESID 124 (I): CA 62.871 62.871 65.106 -2.235 RESID 124 (I): CB 35.225 35.225 37.341 -2.116 RESID 124 (I): H 8.440 8.440 8.302 0.138 RESID 125 (R): N 120.740 120.740 119.951 0.789 RESID 125 (R): HA 4.103 4.103 3.975 0.128 RESID 125 (R): C 176.813 176.813 178.540 -1.727 RESID 125 (R): CA 56.973 56.973 58.518 -1.545 RESID 125 (R): CB 27.288 27.288 29.414 -2.126 RESID 125 (R): H 7.086 7.086 7.688 -0.602 RESID 126 (I): N 122.126 122.126 120.612 1.514 RESID 126 (I): HA 3.413 3.413 3.211 0.202 RESID 126 (I): C 171.718 171.718 177.817 -6.099 RESID 126 (I): CA 59.917 59.917 63.946 -4.029 RESID 126 (I): CB 33.627 33.627 37.215 -3.588 RESID 126 (I): H 7.811 7.811 7.768 0.043 RESID 127 (R): N 119.063 119.063 119.539 -0.476 RESID 127 (R): HA 3.913 3.913 3.964 -0.051 RESID 127 (R): C 177.001 177.001 178.746 -1.745 RESID 127 (R): CA 57.659 57.659 59.661 -2.002 RESID 127 (R): CB 27.521 27.521 29.714 -2.193 RESID 127 (R): H 8.807 8.807 8.459 0.348 RESID 128 (A): N 122.268 122.268 121.300 0.968 RESID 128 (A): HA 4.182 4.182 4.190 -0.008 RESID 128 (A): C 177.502 177.502 179.441 -1.939 RESID 128 (A): CA 52.443 52.443 54.808 -2.365 RESID 128 (A): CB 15.059 15.059 18.087 -3.028 RESID 128 (A): H 7.987 7.987 8.186 -0.199 RESID 129 (A): N 121.273 121.273 121.973 -0.700 RESID 129 (A): HA 4.265 4.265 4.107 0.158 RESID 129 (A): C 178.735 178.735 179.924 -1.189 RESID 129 (A): CA 52.226 52.226 54.988 -2.762 RESID 129 (A): CB 15.512 15.512 18.418 -2.906 RESID 129 (A): H 7.528 7.528 7.650 -0.122 RESID 130 (L): N 118.557 118.557 118.699 -0.142 RESID 130 (L): HA 4.205 4.205 4.026 0.179 RESID 130 (L): C 177.106 177.106 179.329 -2.223 RESID 130 (L): CA 54.709 54.709 58.241 -3.532 RESID 130 (L): CB 38.618 38.618 41.629 -3.010 RESID 130 (L): H 8.388 8.388 8.684 -0.296 RESID 131 (K): N 121.673 121.673 120.382 1.291 RESID 131 (K): HA 4.271 4.271 4.199 0.072 RESID 131 (K): C 177.440 177.440 179.149 -1.709 RESID 131 (K): CA 56.753 56.753 58.946 -2.193 RESID 131 (K): CB 29.557 29.557 31.869 -2.312 RESID 131 (K): H 8.325 8.325 7.967 0.358 RESID 132 (K): N 117.933 117.933 117.673 0.260 RESID 132 (K): HA 4.158 4.158 4.185 -0.027 RESID 132 (K): C 174.642 174.642 178.826 -4.184 RESID 132 (K): CA 56.065 56.065 57.863 -1.798 RESID 132 (K): CB 29.557 29.557 32.098 -2.541 RESID 132 (K): H 7.342 7.342 7.619 -0.277 RESID 133 (K): N 116.405 116.405 116.585 -0.180 RESID 133 (K): HA 4.417 4.417 4.321 0.096 RESID 133 (K): C 171.781 171.781 176.294 -4.513 RESID 133 (K): CA 52.443 52.443 56.099 -3.656 RESID 133 (K): CB 30.465 30.465 32.392 -1.927 RESID 133 (K): H 7.373 7.373 7.692 -0.319 RESID 134 (N): N 112.355 112.355 115.335 -2.980 RESID 134 (N): HA 4.339 4.339 4.388 -0.049 RESID 134 (N): C 171.133 171.133 173.345 -2.212 RESID 134 (N): CA 51.993 51.993 54.019 -2.026 RESID 134 (N): CB 34.091 34.091 36.959 -2.868 RESID 134 (N): H 7.969 7.969 7.711 0.258 RESID 135 (Y): N 114.995 114.995 118.086 -3.091 RESID 135 (Y): HA 5.705 5.705 5.428 0.277 RESID 135 (Y): C 173.556 173.556 174.216 -0.660 RESID 135 (Y): CA 53.351 53.351 56.471 -3.120 RESID 135 (Y): CB 39.756 39.756 43.167 -3.411 RESID 135 (Y): H 7.748 7.748 8.522 -0.774 RESID 136 (K): N 121.899 121.899 122.834 -0.935 RESID 136 (K): HA 4.636 4.636 4.833 -0.197 RESID 136 (K): C 170.632 170.632 174.442 -3.810 RESID 136 (K): CA 52.452 52.452 54.797 -2.345 RESID 136 (K): CB 33.182 33.182 36.265 -3.083 RESID 136 (K): H 9.319 9.319 8.947 0.372 RESID 137 (L): N 126.698 126.698 128.712 -2.014 RESID 137 (L): HA 5.372 5.372 4.701 0.671 RESID 137 (L): C 172.679 172.679 175.495 -2.816 RESID 137 (L): CA 50.631 50.631 54.970 -4.339 RESID 137 (L): CB 44.069 44.069 43.314 0.755 RESID 137 (L): H 8.856 8.856 8.813 0.043 RESID 138 (N): N 125.299 125.299 121.903 3.396 RESID 138 (N): HA 4.750 4.750 4.946 -0.196 RESID 138 (N): C 172.198 172.198 175.491 -3.293 RESID 138 (N): CA 49.727 49.727 52.567 -2.840 RESID 138 (N): CB 35.446 35.446 42.260 -6.814 RESID 138 (N): H 8.856 8.856 8.357 0.499 RESID 139 (Q): N 116.462 116.462 119.517 -3.055 RESID 139 (Q): HA 3.538 3.538 4.167 -0.629 RESID 139 (Q): C 171.363 171.363 176.033 -4.670 RESID 139 (Q): CA 54.480 54.480 58.468 -3.988 RESID 139 (Q): CB 23.668 23.668 28.409 -4.741 RESID 139 (Q): H 9.317 9.317 8.765 0.552 RESID 140 (Y): N 120.138 120.138 110.268 9.870 RESID 140 (Y): HA 4.507 4.507 4.760 -0.253 RESID 140 (Y): CA 54.480 54.480 57.236 -2.756 RESID 140 (Y): CB 35.452 35.452 39.370 -3.918 RESID 140 (Y): H 8.590 8.590 7.261 1.329 RESID 141 (G): N 105.529 105.529 104.719 0.810 RESID 141 (G): C 165.370 165.370 171.886 -6.516 RESID 141 (G): CA 41.566 41.566 45.255 -3.689 RESID 141 (G): H 7.236 7.236 7.595 -0.359 RESID 142 (L): N 119.237 119.237 120.303 -1.066 RESID 142 (L): HA 4.947 4.947 5.264 -0.317 RESID 142 (L): C 169.860 169.860 175.184 -5.324 RESID 142 (L): CA 50.180 50.180 53.220 -3.040 RESID 142 (L): CB 42.700 42.700 45.072 -2.372 RESID 142 (L): H 7.516 7.516 8.599 -1.083 RESID 143 (F): N 122.506 122.506 124.434 -1.928 RESID 143 (F): HA 5.096 5.096 5.090 0.006 RESID 143 (F): C 172.470 172.470 175.249 -2.779 RESID 143 (F): CA 53.571 53.571 57.147 -3.576 RESID 143 (F): CB 40.430 40.430 40.269 0.161 RESID 143 (F): H 9.403 9.403 9.718 -0.315 RESID 144 (K): N 122.899 122.899 125.303 -2.404 RESID 144 (K): HA 4.683 4.683 4.167 0.516 RESID 144 (K): C 174.224 174.224 176.960 -2.736 RESID 144 (K): CA 52.670 52.670 54.726 -2.056 RESID 144 (K): CB 31.598 31.598 32.491 -0.893 RESID 144 (K): H 8.931 8.931 9.184 -0.253 RESID 145 (N): N 126.562 126.562 127.304 -0.742 RESID 145 (N): HA 4.250 4.250 4.347 -0.097 RESID 145 (N): CA 53.223 53.223 54.383 -1.160 RESID 145 (N): CB 34.577 34.577 37.402 -2.825 RESID 145 (N): H 9.225 9.225 8.781 0.444 RESID 146 (Q): N 112.109 112.109 109.890 2.219 RESID 146 (Q): HA 3.990 3.990 3.936 0.054 RESID 146 (Q): CA 54.316 54.316 57.766 -3.450 RESID 146 (Q): CB 25.019 25.019 27.870 -2.851 RESID 146 (Q): H 8.869 8.869 8.778 0.091 RESID 147 (T): N 116.974 116.974 117.115 -0.141 RESID 147 (T): HA 4.560 4.560 4.491 0.069 RESID 147 (T): C 170.444 170.444 173.425 -2.981 RESID 147 (T): CA 59.235 59.235 62.716 -3.481 RESID 147 (T): CB 68.081 68.081 69.391 -1.310 RESID 147 (T): H 8.018 8.018 7.830 0.188 RESID 148 (L): N 130.060 130.060 130.611 -0.551 RESID 148 (L): HA 3.652 3.652 4.335 -0.683 RESID 148 (L): C 173.952 173.952 175.704 -1.752 RESID 148 (L): CA 53.120 53.120 55.094 -1.974 RESID 148 (L): CB 39.982 39.982 42.781 -2.799 RESID 148 (L): H 8.717 8.717 8.880 -0.163 RESID 149 (V): N 130.244 130.244 127.168 3.076 RESID 149 (V): HA 4.222 4.222 4.646 -0.424 RESID 149 (V): C 172.094 172.094 173.945 -1.851 RESID 149 (V): CA 56.970 56.970 58.698 -1.728 RESID 149 (V): CB 29.780 29.780 35.217 -5.437 RESID 149 (V): H 9.015 9.015 9.118 -0.103 RESID 150 (P): HA 4.534 4.534 4.446 0.088 RESID 150 (P): C 173.323 173.323 175.909 -2.586 RESID 150 (P): CA 59.697 59.697 62.398 -2.701 RESID 150 (P): CB 27.064 27.064 32.275 -5.211 RESID 151 (L): N 123.695 123.695 115.732 7.963 RESID 151 (L): HA 4.395 4.395 4.572 -0.177 RESID 151 (L): C 174.892 174.892 176.997 -2.105 RESID 151 (L): CA 51.545 51.545 53.382 -1.837 RESID 151 (L): CB 42.476 42.476 42.332 0.144 RESID 151 (L): H 7.941 7.941 8.180 -0.239 RESID 152 (K): N 126.881 126.881 120.821 6.060 RESID 152 (K): HA 4.505 4.505 4.500 0.005 RESID 152 (K): C 172.261 172.261 175.247 -2.986 RESID 152 (K): CA 52.335 52.335 55.651 -3.316 RESID 152 (K): CB 27.594 27.594 32.051 -4.457 RESID 152 (K): H 9.306 9.306 8.903 0.403 RESID 153 (I): N 114.198 114.198 116.209 -2.011 RESID 153 (I): HA 4.584 4.584 4.387 0.197 RESID 153 (I): C 173.075 173.075 173.742 -0.667 RESID 153 (I): CA 56.304 56.304 59.180 -2.876 RESID 153 (I): CB 39.979 39.979 40.572 -0.593 RESID 153 (I): H 7.154 7.154 7.521 -0.367 RESID 154 (T): N 111.055 111.055 112.981 -1.926 RESID 154 (T): HA 4.539 4.539 4.539 -0.000 RESID 154 (T): CA 59.704 59.704 61.543 -1.839 RESID 154 (T): CB 68.529 68.529 69.869 -1.340 RESID 154 (T): H 9.370 9.370 8.269 1.101 RESID 155 (T): N 111.163 111.163 116.224 -5.061 RESID 155 (T): HA 4.899 4.899 4.581 0.318 RESID 155 (T): C 172.081 172.081 175.240 -3.159 RESID 155 (T): CA 56.519 56.519 60.183 -3.664 RESID 155 (T): CB 70.667 70.667 71.019 -0.352 RESID 155 (T): H 7.692 7.692 7.632 0.060 RESID 156 (E): N 123.371 123.371 123.541 -0.170 RESID 156 (E): HA 3.758 3.758 3.991 -0.233 RESID 156 (E): CA 56.758 56.758 60.840 -4.082 RESID 156 (E): CB 26.873 26.873 29.107 -2.234 RESID 156 (E): H 9.411 9.411 9.034 0.377 RESID 157 (K): N 119.344 119.344 119.662 -0.318 RESID 157 (K): HA 3.791 3.791 4.030 -0.239 RESID 157 (K): C 175.957 175.957 179.117 -3.160 RESID 157 (K): CA 57.879 57.879 59.000 -1.121 RESID 157 (K): CB 29.768 29.768 31.638 -1.870 RESID 157 (K): H 8.238 8.238 8.276 -0.038 RESID 158 (E): N 117.820 117.820 119.518 -1.698 RESID 158 (E): HA 3.849 3.849 4.138 -0.289 RESID 158 (E): C 176.131 176.131 178.861 -2.730 RESID 158 (E): CA 56.296 56.296 58.978 -2.682 RESID 158 (E): CB 27.519 27.519 28.844 -1.325 RESID 158 (E): H 7.581 7.581 8.242 -0.661 RESID 159 (L): N 120.044 120.044 121.146 -1.102 RESID 159 (L): HA 3.637 3.637 4.006 -0.369 RESID 159 (L): C 173.681 173.681 178.480 -4.799 RESID 159 (L): CA 55.843 55.843 58.223 -2.380 RESID 159 (L): CB 38.381 38.381 41.732 -3.351 RESID 159 (L): H 7.576 7.576 8.017 -0.441 RESID 160 (I): N 117.708 117.708 116.506 1.202 RESID 160 (I): HA 3.182 3.182 3.479 -0.297 RESID 160 (I): C 174.328 174.328 177.774 -3.446 RESID 160 (I): CA 62.868 62.868 65.209 -2.341 RESID 160 (I): CB 35.893 35.893 37.188 -1.295 RESID 160 (I): H 7.823 7.823 8.209 -0.386 RESID 161 (K): N 117.822 117.822 120.698 -2.876 RESID 161 (K): HA 4.214 4.214 4.014 0.200 RESID 161 (K): C 178.212 178.212 179.053 -0.841 RESID 161 (K): CA 56.516 56.516 59.686 -3.170 RESID 161 (K): CB 29.333 29.333 32.190 -2.857 RESID 161 (K): H 7.435 7.435 8.360 -0.925 RESID 162 (E): N 121.391 121.391 119.410 1.981 RESID 162 (E): HA 3.960 3.960 4.042 -0.082 RESID 162 (E): C 175.978 175.978 178.245 -2.267 RESID 162 (E): CA 55.832 55.832 58.938 -3.106 RESID 162 (E): CB 26.156 26.156 29.848 -3.692 RESID 162 (E): H 8.255 8.255 7.864 0.391 RESID 163 (L): N 116.062 116.062 116.756 -0.694 RESID 163 (L): HA 3.949 3.949 3.955 -0.006 RESID 163 (L): CA 52.671 52.671 55.932 -3.261 RESID 163 (L): CB 39.530 39.530 42.696 -3.166 RESID 163 (L): H 7.833 7.833 7.924 -0.091 RESID 164 (G): N 104.226 104.226 104.312 -0.086 RESID 164 (G): C 171.697 171.697 173.474 -1.777 RESID 164 (G): CA 42.242 42.242 44.690 -2.448 RESID 164 (G): H 7.620 7.620 7.642 -0.022 RESID 165 (F): N 118.516 118.516 118.557 -0.041 RESID 165 (F): HA 4.862 4.862 4.971 -0.108 RESID 165 (F): C 171.843 171.843 174.265 -2.422 RESID 165 (F): CA 53.361 53.361 55.930 -2.569 RESID 165 (F): CB 38.621 38.621 42.032 -3.411 RESID 165 (F): H 7.333 7.333 8.153 -0.820 RESID 166 (T): N 116.657 116.657 112.155 4.502 RESID 166 (T): HA 4.138 4.138 4.585 -0.447 RESID 166 (T): C 171.739 171.739 173.363 -1.624 RESID 166 (T): CA 60.154 60.154 60.705 -0.551 RESID 166 (T): CB 67.148 67.148 70.574 -3.426 RESID 166 (T): H 8.514 8.514 8.710 -0.196 RESID 167 (Y): N 127.611 127.611 123.891 3.720 RESID 167 (Y): HA 4.040 4.040 4.804 -0.764 RESID 167 (Y): CA 58.110 58.110 57.603 0.507 RESID 167 (Y): CB 35.312 35.312 39.567 -4.255 RESID 167 (Y): H 8.995 8.995 8.673 0.322 RESID 168 (R): N 126.847 126.847 127.086 -0.239 RESID 168 (R): HA 4.472 4.472 4.636 -0.164 RESID 168 (R): C 172.971 172.971 174.458 -1.487 RESID 168 (R): CA 49.948 49.948 54.070 -4.122 RESID 168 (R): CB 30.236 30.236 32.720 -2.484 RESID 168 (R): H 7.205 7.205 8.209 -1.004 RESID 169 (I): N 120.147 120.147 117.219 2.928 RESID 169 (I): HA 4.126 4.126 4.597 -0.471 RESID 169 (I): C 172.031 172.031 176.077 -4.046 RESID 169 (I): CA 58.334 58.334 58.031 0.303 RESID 169 (I): CB 32.957 32.957 38.817 -5.860 RESID 169 (I): H 8.351 8.351 8.296 0.055 RESID 170 (P): HA 3.361 3.361 4.146 -0.785 RESID 170 (P): C 174.623 174.623 178.744 -4.121 RESID 170 (P): CA 64.454 64.454 64.779 -0.325 RESID 170 (P): CB 29.329 29.329 31.776 -2.447 RESID 171 (K): N 113.088 113.088 118.181 -5.093 RESID 171 (K): HA 4.295 4.295 4.077 0.218 RESID 171 (K): C 173.347 173.347 177.571 -4.224 RESID 171 (K): CA 55.167 55.167 58.905 -3.738 RESID 171 (K): CB 30.010 30.010 31.696 -1.686 RESID 171 (K): H 8.334 8.334 8.444 -0.110 RESID 172 (K): N 116.602 116.602 116.832 -0.230 RESID 172 (K): HA 4.320 4.320 4.399 -0.079 RESID 172 (K): C 172.867 172.867 175.900 -3.033 RESID 172 (K): CA 51.763 51.763 54.565 -2.802 RESID 172 (K): CB 30.010 30.010 32.785 -2.775 RESID 172 (K): H 7.806 7.806 7.458 0.348 RESID 173 (R): N 121.494 121.494 117.787 3.707 RESID 173 (R): HA 3.404 3.404 3.754 -0.350 RESID 173 (R): C 170.089 170.089 175.099 -5.010 RESID 173 (R): CA 54.713 54.713 57.135 -2.421 RESID 173 (R): CB 26.837 26.837 29.463 -2.626 RESID 173 (R): H 6.852 6.852 7.514 -0.662 N HA C CA CB H RESID 3 (T): 0.116 0.020 -2.392 -1.038 -3.176 0.764 RESID 4 (L): -1.556 -0.085 -2.612 -2.717 -4.094 -0.443 RESID 5 (I): -2.168 -0.061 -1.616 -2.344 -2.499 -0.260 RESID 6 (Q): 2.174 0.017 -2.714 -3.274 -1.885 -0.085 RESID 7 (G): -0.650 ----- -4.046 -2.513 ----- -0.298 RESID 8 (K): -2.773 -0.270 -2.052 -0.976 -2.540 0.463 RESID 9 (K): 0.934 0.000 -2.103 -1.687 -2.160 -0.339 RESID 10 (I): 4.103 -1.095 -2.289 -2.154 -3.626 -0.503 RESID 11 (V): -2.277 -0.386 -3.652 -1.163 -2.104 -0.395 RESID 12 (N): -2.151 -0.009 ----- -2.439 -2.578 -0.223 RESID 13 (H): 0.281 -0.065 -2.872 -2.512 -0.543 0.041 RESID 14 (L): -3.242 -0.152 -3.425 -3.661 -2.256 -0.432 RESID 15 (R): -3.440 -0.231 -4.947 -1.797 -2.455 -0.734 RESID 16 (S): -6.321 0.439 -1.520 -5.969 -1.776 -0.875 RESID 17 (R): 4.364 -0.077 0.973 -0.739 -1.006 0.351 RESID 18 (L): 1.411 0.447 -1.959 -2.195 -2.033 1.465 RESID 19 (A): 1.183 -0.004 -4.195 -2.912 -1.067 0.008 RESID 20 (F): -6.666 0.493 -3.213 -2.299 -2.292 -0.202 RESID 21 (E): 0.830 -0.178 -2.543 -2.147 -4.466 -1.216 RESID 22 (Y): -1.208 -0.182 -2.996 -2.889 -2.766 -0.411 RESID 23 (N): 1.157 -0.178 -2.422 -3.224 -3.408 -0.287 RESID 24 (G): 0.574 ----- -2.919 -2.325 ----- 0.388 RESID 25 (Q): -0.532 -0.122 -3.846 -2.972 -0.851 -0.375 RESID 26 (L): -1.143 -0.235 -3.320 -2.836 -3.359 -0.192 RESID 27 (I): 4.749 -0.339 -1.938 -1.387 -3.733 -0.140 RESID 28 (K): -1.799 -0.371 -2.082 -1.914 -2.748 -0.261 RESID 29 (I): 3.694 -0.300 -1.260 -2.261 -3.969 -0.689 RESID 30 (L): 3.599 -0.743 ----- -0.856 -5.163 0.515 RESID 31 (S): 0.896 -0.199 ----- -1.381 -2.729 -0.261 RESID 32 (K): -2.407 0.062 -3.821 -3.031 -3.562 -0.082 RESID 33 (N): 3.541 0.018 -0.001 -4.020 -5.532 0.063 RESID 34 (I): -0.629 -0.191 -1.295 -2.147 -3.700 0.068 RESID 35 (V): 2.078 -0.071 -2.189 -2.642 -2.007 0.607 RESID 36 (A): -1.375 0.059 -2.895 -1.694 -2.787 0.194 RESID 37 (V): -5.136 0.060 -2.177 -2.625 -3.942 -0.377 RESID 38 (G): -3.011 ----- -2.732 -1.930 ----- 0.177 RESID 39 (S): -1.620 0.131 ----- -3.530 -3.053 -0.421 RESID 40 (L): 1.433 -0.016 -0.179 -1.178 -0.971 0.258 RESID 41 (R): 3.443 -0.140 -3.744 -2.002 -3.545 -0.818 RESID 42 (R): -4.678 -0.650 -5.398 -1.686 -3.003 -0.564 RESID 43 (E): -1.179 -0.310 -1.668 -2.849 -3.717 -0.078 RESID 44 (E): 0.279 -0.326 -5.048 0.073 -4.930 -0.634 RESID 45 (K): -5.635 -0.343 -1.876 -1.519 -2.849 -0.673 RESID 46 (M): -1.517 0.089 -2.851 -5.136 -4.658 0.154 RESID 47 (L): 0.215 -0.198 -3.938 -3.773 -2.874 0.489 RESID 48 (N): 3.123 -0.047 -3.876 -2.256 -3.263 1.138 RESID 49 (D): 3.132 -0.619 ----- -3.984 -5.039 -0.167 RESID 50 (V): -2.545 -0.107 -4.747 -2.285 -2.555 -0.496 RESID 51 (D): -1.829 -0.137 ----- -2.823 -3.101 0.282 RESID 52 (L): 1.820 -0.050 -4.997 -3.125 -0.876 0.259 RESID 53 (L): -0.029 0.406 ----- -3.896 0.013 0.407 RESID 54 (I): 1.385 0.207 -2.755 -4.087 -1.399 0.216 RESID 55 (I): -1.431 -0.070 -1.992 -4.608 -5.341 0.393 RESID 56 (V): 4.254 -0.304 ----- -1.756 -3.962 0.488 RESID 57 (P): ----- -0.070 -2.357 -1.370 -2.001 ----- RESID 58 (E): -4.236 0.224 -2.823 -2.994 -2.994 -1.211 RESID 59 (K): 1.920 -0.023 -1.700 -3.176 -2.865 0.226 RESID 60 (K): -0.915 0.365 -3.816 -2.929 -2.674 0.864 RESID 61 (L): -3.216 0.614 -3.422 -4.290 -2.206 -0.232 RESID 62 (L): 0.361 -0.109 ----- -1.240 -2.773 -0.288 RESID 63 (K): -2.712 -0.107 -5.638 -3.090 -3.364 0.497 RESID 64 (H): -2.540 0.040 -2.644 -3.405 0.346 -0.005 RESID 65 (V): 0.546 -0.219 -2.915 -0.129 -2.962 -0.064 RESID 66 (L): -4.933 -0.032 -1.949 -2.026 -4.770 1.649 RESID 67 (P): ----- 0.212 -3.519 -2.128 -3.006 ----- RESID 68 (N): -4.253 0.317 ----- -4.031 -2.864 -1.030 RESID 69 (I): -0.736 0.017 -2.164 -2.900 -4.346 -1.437 RESID 70 (R): -0.614 0.596 -1.784 -3.034 -3.069 -0.079 RESID 71 (I): 0.732 -0.043 -2.862 -1.669 -5.508 -0.875 RESID 72 (K): 2.928 -0.176 -2.501 -0.897 -1.342 0.329 RESID 73 (G): 0.376 ----- -2.531 -2.017 ----- -0.021 RESID 74 (L): -0.313 0.242 -2.230 -2.719 -3.795 -0.221 RESID 75 (S): 1.653 0.004 -3.181 -2.451 -2.648 0.455 RESID 76 (F): -2.280 0.121 -3.848 -2.212 -2.096 0.110 RESID 77 (S): 0.017 -0.163 ----- -4.064 -3.034 0.202 RESID 78 (V): 0.191 -0.107 -2.201 -1.952 -3.182 0.253 RESID 79 (K): 1.355 -0.412 -1.146 -0.596 -6.614 0.128 RESID 80 (V): -3.779 0.003 ----- -2.323 -1.997 -0.771 RESID 81 (C): 2.751 0.068 -4.034 -1.288 -3.897 0.215 RESID 82 (G): 3.672 ----- -5.729 -4.729 ----- -0.145 RESID 83 (E): -5.010 -0.351 -1.783 -0.325 -1.918 -0.306 RESID 84 (R): -3.927 0.295 -1.950 -3.878 -2.097 0.176 RESID 85 (K): -1.165 1.478 -3.225 -3.085 -0.624 -0.845 RESID 86 (C): 8.819 0.235 -4.951 -4.556 -2.997 1.072 RESID 87 (V): 3.431 0.231 -1.944 -2.526 -3.649 -0.326 RESID 88 (L): 1.089 -0.123 -1.934 -3.366 -4.534 0.267 RESID 89 (F): -2.509 0.126 0.679 -2.647 -6.073 0.120 RESID 90 (I): -0.026 0.125 -2.146 -2.963 -3.674 0.623 RESID 91 (E): -1.880 0.230 -1.802 -2.464 -5.848 -0.768 RESID 92 (W): 3.366 -0.344 -2.951 -2.829 -3.231 0.759 RESID 93 (E): 5.194 -0.534 -2.913 -2.697 -3.828 -0.229 RESID 94 (K): -2.594 -0.301 -3.370 -2.076 -4.181 0.110 RESID 95 (K): 1.771 0.013 -2.886 -3.030 -2.824 0.211 RESID 96 (T): 2.462 0.398 -1.487 -1.150 -3.754 0.036 RESID 97 (Y): 1.363 -0.045 -3.744 -3.355 -2.826 0.004 RESID 98 (Q): 2.453 -0.237 -4.150 -2.210 -2.878 -0.342 RESID 99 (L): 3.308 -0.455 -4.663 -3.266 -2.243 0.025 RESID 100 (D): 0.972 -0.041 ----- -4.263 -3.479 0.238 RESID 101 (L): 0.793 -0.521 -3.364 -4.367 -3.441 0.043 RESID 102 (F): -1.323 0.286 ----- -3.096 -3.041 -0.161 RESID 103 (T): -9.457 0.800 -1.765 -4.861 0.212 -0.280 RESID 104 (A): -7.652 -0.389 -2.135 -2.698 -1.857 -0.324 RESID 105 (L): 1.046 -0.219 -6.849 -2.100 -3.201 -0.896 RESID 106 (A): 0.506 -0.185 -0.783 -1.215 -2.897 -0.374 RESID 107 (E): 0.675 0.188 -1.773 -1.588 -2.881 0.932 RESID 108 (E): -3.263 0.242 ----- -3.015 -1.360 -0.181 RESID 109 (K): -2.381 -0.344 -6.304 -1.452 -2.367 0.201 RESID 110 (P): ----- -0.510 -5.121 -1.818 -3.698 ----- RESID 111 (Y): -4.249 -0.462 -1.458 -3.421 -3.326 -1.964 RESID 112 (A): 1.979 -0.223 -3.535 -2.696 -1.992 0.725 RESID 113 (I): -0.144 -0.519 -2.790 0.555 -1.144 0.560 RESID 114 (F): 1.440 0.354 -1.881 -1.764 -0.955 -0.793 RESID 115 (H): -1.275 -0.049 -2.845 -2.184 -0.157 0.203 RESID 116 (F): -4.947 0.002 -2.339 -2.823 -3.471 0.344 RESID 117 (T): 1.347 0.222 ----- -2.205 -3.942 -0.254 RESID 118 (G): 0.625 ----- -3.861 -3.125 ----- -0.519 RESID 119 (P): ----- -0.059 -2.185 -1.664 -2.290 ----- RESID 120 (V): -1.509 -0.361 -2.717 -0.846 -3.605 0.822 RESID 121 (S): -1.943 -0.254 ----- -2.373 -3.708 0.106 RESID 122 (Y): 0.765 0.081 -3.921 -3.917 -1.403 -1.049 RESID 123 (L): -2.419 -0.107 -1.964 -3.412 -3.277 0.208 RESID 124 (I): -1.120 0.008 -2.246 -2.235 -2.116 0.138 RESID 125 (R): 0.789 0.128 -1.727 -1.545 -2.126 -0.602 RESID 126 (I): 1.514 0.202 -6.099 -4.029 -3.588 0.043 RESID 127 (R): -0.476 -0.051 -1.745 -2.002 -2.193 0.348 RESID 128 (A): 0.968 -0.008 -1.939 -2.365 -3.028 -0.199 RESID 129 (A): -0.700 0.158 -1.189 -2.762 -2.906 -0.122 RESID 130 (L): -0.142 0.179 -2.223 -3.532 -3.010 -0.296 RESID 131 (K): 1.291 0.072 -1.709 -2.193 -2.312 0.358 RESID 132 (K): 0.260 -0.027 -4.184 -1.798 -2.541 -0.277 RESID 133 (K): -0.180 0.096 -4.513 -3.656 -1.927 -0.319 RESID 134 (N): -2.980 -0.049 -2.212 -2.026 -2.868 0.258 RESID 135 (Y): -3.091 0.277 -0.660 -3.120 -3.411 -0.774 RESID 136 (K): -0.935 -0.197 -3.810 -2.345 -3.083 0.372 RESID 137 (L): -2.014 0.671 -2.816 -4.339 0.755 0.043 RESID 138 (N): 3.396 -0.196 -3.293 -2.840 -6.814 0.499 RESID 139 (Q): -3.055 -0.629 -4.670 -3.988 -4.741 0.552 RESID 140 (Y): 9.870 -0.253 ----- -2.756 -3.918 1.329 RESID 141 (G): 0.810 ----- -6.516 -3.689 ----- -0.359 RESID 142 (L): -1.066 -0.317 -5.324 -3.040 -2.372 -1.083 RESID 143 (F): -1.928 0.006 -2.779 -3.576 0.161 -0.315 RESID 144 (K): -2.404 0.516 -2.736 -2.056 -0.893 -0.253 RESID 145 (N): -0.742 -0.097 ----- -1.160 -2.825 0.444 RESID 146 (Q): 2.219 0.054 ----- -3.450 -2.851 0.091 RESID 147 (T): -0.141 0.069 -2.981 -3.481 -1.310 0.188 RESID 148 (L): -0.551 -0.683 -1.752 -1.974 -2.799 -0.163 RESID 149 (V): 3.076 -0.424 -1.851 -1.728 -5.437 -0.103 RESID 150 (P): ----- 0.088 -2.586 -2.701 -5.211 ----- RESID 151 (L): 7.963 -0.177 -2.105 -1.837 0.144 -0.239 RESID 152 (K): 6.060 0.005 -2.986 -3.316 -4.457 0.403 RESID 153 (I): -2.011 0.197 -0.667 -2.876 -0.593 -0.367 RESID 154 (T): -1.926 -0.000 ----- -1.839 -1.340 1.101 RESID 155 (T): -5.061 0.318 -3.159 -3.664 -0.352 0.060 RESID 156 (E): -0.170 -0.233 ----- -4.082 -2.234 0.377 RESID 157 (K): -0.318 -0.239 -3.160 -1.121 -1.870 -0.038 RESID 158 (E): -1.698 -0.289 -2.730 -2.682 -1.325 -0.661 RESID 159 (L): -1.102 -0.369 -4.799 -2.380 -3.351 -0.441 RESID 160 (I): 1.202 -0.297 -3.446 -2.341 -1.295 -0.386 RESID 161 (K): -2.876 0.200 -0.841 -3.170 -2.857 -0.925 RESID 162 (E): 1.981 -0.082 -2.267 -3.106 -3.692 0.391 RESID 163 (L): -0.694 -0.006 ----- -3.261 -3.166 -0.091 RESID 164 (G): -0.086 ----- -1.777 -2.448 ----- -0.022 RESID 165 (F): -0.041 -0.108 -2.422 -2.569 -3.411 -0.820 RESID 166 (T): 4.502 -0.447 -1.624 -0.551 -3.426 -0.196 RESID 167 (Y): 3.720 -0.764 ----- 0.507 -4.255 0.322 RESID 168 (R): -0.239 -0.164 -1.487 -4.122 -2.484 -1.004 RESID 169 (I): 2.928 -0.471 -4.046 0.303 -5.860 0.055 RESID 170 (P): ----- -0.785 -4.121 -0.325 -2.447 ----- RESID 171 (K): -5.093 0.218 -4.224 -3.738 -1.686 -0.110 RESID 172 (K): -0.230 -0.079 -3.033 -2.802 -2.775 0.348 RESID 173 (R): 3.707 -0.350 -5.010 -2.421 -2.626 -0.662 DATA CS_STAT_INFO N RMS: 2.934 ppm Count: 166 Average Difference: 0.178 +/- 2.938 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 180 Average Difference: 0.069 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 3.173 ppm Count: 148 Average Difference: 2.867 +/- 1.363 ppm DATA CS_STAT_INFO CA RMS: 2.768 ppm Count: 172 Average Difference: 2.537 +/- 1.111 ppm DATA CS_STAT_INFO CB RMS: 3.162 ppm Count: 164 Average Difference: 2.850 +/- 1.373 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 166 Average Difference: 0.056 +/- 0.549 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.190 121.190 117.223 3.967 RESID 2 (L): HA 4.872 4.872 5.162 -0.290 RESID 2 (L): C 171.175 171.175 175.260 -4.085 RESID 2 (L): CA 51.936 51.936 53.681 -1.745 RESID 2 (L): CB 40.888 40.888 44.283 -3.396 RESID 2 (L): H 9.067 9.067 8.100 0.967 RESID 3 (T): N 112.138 112.138 109.097 3.041 RESID 3 (T): HA 4.942 4.942 4.795 0.147 RESID 3 (T): C 172.982 172.982 175.477 -2.495 RESID 3 (T): CA 58.402 58.402 60.130 -1.728 RESID 3 (T): CB 68.621 68.621 71.323 -2.703 RESID 3 (T): H 8.542 8.542 8.074 0.468 RESID 4 (L): N 121.822 121.822 122.693 -0.871 RESID 4 (L): HA 3.981 3.981 4.149 -0.168 RESID 4 (L): C 175.540 175.540 178.507 -2.967 RESID 4 (L): CA 55.906 55.906 58.535 -2.630 RESID 4 (L): CB 37.757 37.757 41.642 -3.885 RESID 4 (L): H 7.674 7.674 8.235 -0.561 RESID 5 (I): N 114.871 114.871 118.028 -3.157 RESID 5 (I): HA 3.699 3.699 3.705 -0.006 RESID 5 (I): C 175.606 175.606 177.585 -1.979 RESID 5 (I): CA 61.459 61.459 63.619 -2.160 RESID 5 (I): CB 35.073 35.073 37.520 -2.447 RESID 5 (I): H 7.698 7.698 8.112 -0.414 RESID 6 (Q): N 121.263 121.263 119.295 1.968 RESID 6 (Q): HA 4.026 4.026 4.019 0.007 RESID 6 (Q): C 175.895 175.895 178.600 -2.705 RESID 6 (Q): CA 56.026 56.026 59.007 -2.981 RESID 6 (Q): CB 26.426 26.426 28.025 -1.599 RESID 6 (Q): H 7.724 7.724 7.861 -0.137 RESID 7 (G): N 106.718 106.718 107.364 -0.646 RESID 7 (G): C 172.052 172.052 176.252 -4.200 RESID 7 (G): CA 44.696 44.696 47.194 -2.498 RESID 7 (G): H 8.613 8.613 8.573 0.040 RESID 8 (K): N 120.263 120.263 122.534 -2.271 RESID 8 (K): HA 3.764 3.764 4.105 -0.341 RESID 8 (K): C 176.772 176.772 178.536 -1.764 RESID 8 (K): CA 57.835 57.835 58.901 -1.066 RESID 8 (K): CB 29.780 29.780 32.228 -2.448 RESID 8 (K): H 8.402 8.402 7.918 0.484 RESID 9 (K): N 120.310 120.310 119.903 0.407 RESID 9 (K): HA 4.004 4.004 4.111 -0.107 RESID 9 (K): C 177.064 177.064 179.166 -2.102 RESID 9 (K): CA 57.266 57.266 60.003 -2.737 RESID 9 (K): CB 29.788 29.788 32.532 -2.744 RESID 9 (K): H 7.853 7.853 7.973 -0.120 RESID 10 (I): N 121.456 121.456 117.634 3.822 RESID 10 (I): HA 2.761 2.761 3.889 -1.128 RESID 10 (I): C 175.080 175.080 177.706 -2.626 RESID 10 (I): CA 62.706 62.706 65.177 -2.471 RESID 10 (I): CB 34.328 34.328 37.732 -3.404 RESID 10 (I): H 7.932 7.932 8.499 -0.567 RESID 11 (V): N 119.577 119.577 121.544 -1.967 RESID 11 (V): HA 3.172 3.172 3.559 -0.387 RESID 11 (V): C 174.412 174.412 178.234 -3.822 RESID 11 (V): CA 65.427 65.427 66.359 -0.932 RESID 11 (V): CB 28.364 28.364 30.470 -2.106 RESID 11 (V): H 8.082 8.082 8.435 -0.353 RESID 12 (N): N 115.867 115.867 118.376 -2.509 RESID 12 (N): HA 4.289 4.289 4.308 -0.019 RESID 12 (N): CA 53.756 53.756 56.462 -2.706 RESID 12 (N): CB 35.670 35.670 38.367 -2.696 RESID 12 (N): H 7.879 7.879 8.320 -0.441 RESID 13 (H): N 119.426 119.426 119.228 0.198 RESID 13 (H): HA 4.228 4.228 4.364 -0.136 RESID 13 (H): C 175.080 175.080 177.983 -2.903 RESID 13 (H): CA 56.816 56.816 59.964 -3.148 RESID 13 (H): CB 29.333 29.333 30.228 -0.895 RESID 13 (H): H 7.838 7.838 7.955 -0.117 RESID 14 (L): N 115.777 115.777 120.283 -4.506 RESID 14 (L): HA 3.794 3.794 3.811 -0.017 RESID 14 (L): C 176.396 176.396 178.399 -2.003 RESID 14 (L): CA 54.433 54.433 58.058 -3.625 RESID 14 (L): CB 39.472 39.472 41.701 -2.229 RESID 14 (L): H 8.381 8.381 8.554 -0.173 RESID 15 (R): N 115.213 115.213 116.850 -1.637 RESID 15 (R): HA 3.842 3.842 4.055 -0.213 RESID 15 (R): C 173.493 173.493 178.848 -5.355 RESID 15 (R): CA 57.495 57.495 58.958 -1.463 RESID 15 (R): CB 27.320 27.320 30.770 -3.450 RESID 15 (R): H 7.946 7.946 8.310 -0.364 RESID 16 (S): N 108.680 108.680 114.421 -5.741 RESID 16 (S): HA 4.808 4.808 4.347 0.461 RESID 16 (S): C 173.431 173.431 175.601 -2.170 RESID 16 (S): CA 54.776 54.776 61.227 -6.451 RESID 16 (S): CB 61.538 61.538 63.005 -1.466 RESID 16 (S): H 7.020 7.020 7.924 -0.904 RESID 17 (R): N 122.175 122.175 118.685 3.490 RESID 17 (R): HA 4.490 4.490 4.513 -0.023 RESID 17 (R): C 175.623 175.623 174.576 1.047 RESID 17 (R): CA 54.094 54.094 55.098 -1.004 RESID 17 (R): CB 30.153 30.153 31.189 -1.036 RESID 17 (R): H 7.806 7.806 7.552 0.254 RESID 18 (L): N 121.998 121.998 120.937 1.061 RESID 18 (L): HA 4.951 4.951 4.429 0.522 RESID 18 (L): C 173.577 173.577 175.556 -1.979 RESID 18 (L): CA 52.393 52.393 54.904 -2.511 RESID 18 (L): CB 41.783 41.783 43.683 -1.900 RESID 18 (L): H 8.806 8.806 7.399 1.407 RESID 19 (A): N 125.776 125.776 123.628 2.148 RESID 19 (A): HA 5.036 5.036 5.111 -0.075 RESID 19 (A): C 171.092 171.092 175.451 -4.359 RESID 19 (A): CA 48.551 48.551 51.145 -2.595 RESID 19 (A): CB 21.215 21.215 22.921 -1.706 RESID 19 (A): H 8.684 8.684 8.597 0.087 RESID 20 (F): N 113.856 113.856 116.047 -2.191 RESID 20 (F): HA 5.479 5.479 4.984 0.495 RESID 20 (F): C 169.797 169.797 172.663 -2.866 RESID 20 (F): CA 53.416 53.416 56.924 -3.508 RESID 20 (F): CB 39.770 39.770 42.135 -2.365 RESID 20 (F): H 8.827 8.827 8.815 0.012 RESID 21 (E): N 122.295 122.295 122.982 -0.687 RESID 21 (E): HA 4.908 4.908 5.107 -0.199 RESID 21 (E): C 172.052 172.052 174.439 -2.387 RESID 21 (E): CA 52.621 52.621 54.736 -2.115 RESID 21 (E): CB 28.960 28.960 33.537 -4.577 RESID 21 (E): H 7.853 7.853 8.930 -1.077 RESID 22 (Y): N 125.594 125.594 126.579 -0.985 RESID 22 (Y): HA 4.738 4.738 4.898 -0.160 RESID 22 (Y): C 172.070 172.070 174.978 -2.908 RESID 22 (Y): CA 53.301 53.301 56.908 -3.607 RESID 22 (Y): CB 38.353 38.353 41.008 -2.655 RESID 22 (Y): H 8.847 8.847 9.204 -0.357 RESID 23 (N): N 127.898 127.898 125.900 1.998 RESID 23 (N): HA 4.039 4.039 4.100 -0.061 RESID 23 (N): C 172.679 172.679 174.988 -2.309 RESID 23 (N): CA 50.694 50.694 53.235 -2.541 RESID 23 (N): CB 34.179 34.179 37.579 -3.400 RESID 23 (N): H 8.991 8.991 9.080 -0.089 RESID 24 (G): N 103.320 103.320 102.120 1.200 RESID 24 (G): C 170.925 170.925 173.954 -3.029 RESID 24 (G): CA 42.653 42.653 44.896 -2.243 RESID 24 (G): H 8.586 8.586 8.024 0.562 RESID 25 (Q): N 119.296 119.296 120.171 -0.875 RESID 25 (Q): HA 4.505 4.505 4.628 -0.123 RESID 25 (Q): C 170.942 170.942 174.737 -3.795 RESID 25 (Q): CA 50.922 50.922 54.355 -3.433 RESID 25 (Q): CB 28.886 28.886 30.050 -1.164 RESID 25 (Q): H 7.625 7.625 8.033 -0.408 RESID 26 (L): N 124.194 124.194 125.171 -0.977 RESID 26 (L): HA 4.391 4.391 4.551 -0.160 RESID 26 (L): C 173.159 173.159 176.403 -3.244 RESID 26 (L): CA 51.717 51.717 54.428 -2.711 RESID 26 (L): CB 39.248 39.248 42.617 -3.369 RESID 26 (L): H 8.450 8.450 8.620 -0.170 RESID 27 (I): N 130.251 130.251 125.378 4.873 RESID 27 (I): HA 3.932 3.932 4.242 -0.310 RESID 27 (I): C 172.407 172.407 174.321 -1.914 RESID 27 (I): CA 57.041 57.041 58.460 -1.419 RESID 27 (I): CB 33.955 33.955 37.570 -3.615 RESID 27 (I): H 8.914 8.914 8.997 -0.083 RESID 28 (K): N 125.650 125.650 127.050 -1.400 RESID 28 (K): HA 4.057 4.057 4.366 -0.309 RESID 28 (K): C 173.952 173.952 175.851 -1.899 RESID 28 (K): CA 54.553 54.553 56.041 -1.488 RESID 28 (K): CB 30.004 30.004 33.041 -3.037 RESID 28 (K): H 8.231 8.231 8.418 -0.187 RESID 29 (I): N 125.802 125.802 120.089 5.713 RESID 29 (I): HA 4.176 4.176 4.489 -0.313 RESID 29 (I): C 173.075 173.075 174.165 -1.090 RESID 29 (I): CA 57.949 57.949 60.245 -2.296 RESID 29 (I): CB 35.222 35.222 39.682 -4.460 RESID 29 (I): H 8.082 8.082 8.737 -0.655 RESID 30 (L): N 128.750 128.750 123.968 4.782 RESID 30 (L): HA 4.259 4.259 5.136 -0.877 RESID 30 (L): CA 52.280 52.280 52.764 -0.484 RESID 30 (L): CB 39.323 39.323 44.822 -5.499 RESID 30 (L): H 8.980 8.980 8.371 0.609 RESID 31 (S): N 117.327 117.327 116.382 0.945 RESID 31 (S): HA 4.139 4.139 4.319 -0.180 RESID 31 (S): CA 58.966 58.966 61.331 -2.365 RESID 31 (S): CB 60.122 60.122 63.219 -3.097 RESID 31 (S): H 8.651 8.651 8.718 -0.067 RESID 32 (K): N 115.443 115.443 117.918 -2.475 RESID 32 (K): HA 4.219 4.219 4.109 0.110 RESID 32 (K): C 173.389 173.389 177.215 -3.826 RESID 32 (K): CA 55.003 55.003 58.471 -3.468 RESID 32 (K): CB 28.513 28.513 32.021 -3.508 RESID 32 (K): H 8.055 8.055 8.051 0.004 RESID 33 (N): N 118.614 118.614 114.241 4.373 RESID 33 (N): HA 4.907 4.907 4.903 0.004 RESID 33 (N): C 173.322 173.322 174.384 -1.062 RESID 33 (N): CA 49.679 49.679 53.755 -4.076 RESID 33 (N): CB 36.117 36.117 41.592 -5.475 RESID 33 (N): H 7.952 7.952 7.896 0.056 RESID 34 (I): N 119.203 119.203 121.272 -2.069 RESID 34 (I): HA 4.789 4.789 4.419 0.370 RESID 34 (I): C 172.867 172.867 174.514 -1.647 RESID 34 (I): CA 58.169 58.169 60.908 -2.739 RESID 34 (I): CB 37.310 37.310 39.157 -1.847 RESID 34 (I): H 7.425 7.425 8.024 -0.599 RESID 35 (V): N 128.698 128.698 128.938 -0.240 RESID 35 (V): HA 4.346 4.346 4.365 -0.019 RESID 35 (V): C 172.386 172.386 174.111 -1.725 RESID 35 (V): CA 57.727 57.727 60.358 -2.631 RESID 35 (V): CB 32.986 32.986 33.819 -0.833 RESID 35 (V): H 9.546 9.546 8.933 0.613 RESID 36 (A): N 129.945 129.945 131.478 -1.533 RESID 36 (A): HA 4.573 4.573 4.584 -0.011 RESID 36 (A): C 174.036 174.036 176.712 -2.676 RESID 36 (A): CA 50.355 50.355 51.757 -1.402 RESID 36 (A): CB 16.239 16.239 19.627 -3.388 RESID 36 (A): H 8.742 8.742 8.486 0.256 RESID 37 (V): N 116.124 116.124 118.853 -2.729 RESID 37 (V): HA 4.558 4.558 4.464 0.094 RESID 37 (V): C 172.240 172.240 174.175 -1.935 RESID 37 (V): CA 57.153 57.153 60.466 -3.313 RESID 37 (V): CB 30.302 30.302 34.738 -4.436 RESID 37 (V): H 8.395 8.395 8.799 -0.404 RESID 38 (G): N 108.362 108.362 110.885 -2.523 RESID 38 (G): C 171.906 171.906 174.139 -2.233 RESID 38 (G): CA 43.561 43.561 45.679 -2.118 RESID 38 (G): H 8.191 8.191 8.069 0.122 RESID 39 (S): N 116.236 116.236 118.089 -1.853 RESID 39 (S): HA 4.274 4.274 4.265 0.009 RESID 39 (S): CA 58.288 58.288 60.810 -2.522 RESID 39 (S): CB 60.047 60.047 62.757 -2.709 RESID 39 (S): H 8.284 8.284 8.666 -0.382 RESID 40 (L): N 122.630 122.630 120.831 1.799 RESID 40 (L): HA 4.074 4.074 4.110 -0.036 RESID 40 (L): C 178.212 178.212 178.732 -0.520 RESID 40 (L): CA 56.705 56.705 57.773 -1.068 RESID 40 (L): CB 39.994 39.994 40.764 -0.770 RESID 40 (L): H 8.456 8.456 8.187 0.269 RESID 41 (R): N 121.383 121.383 118.738 2.645 RESID 41 (R): HA 3.951 3.951 4.138 -0.187 RESID 41 (R): C 174.245 174.245 177.889 -3.644 RESID 41 (R): CA 56.250 56.250 58.318 -2.068 RESID 41 (R): CB 26.649 26.649 30.288 -3.639 RESID 41 (R): H 6.917 6.917 7.710 -0.793 RESID 42 (R): N 112.879 112.879 116.981 -4.102 RESID 42 (R): HA 3.627 3.627 4.217 -0.590 RESID 42 (R): C 170.006 170.006 175.607 -5.601 RESID 42 (R): CA 54.777 54.777 57.268 -2.491 RESID 42 (R): CB 27.544 27.544 30.589 -3.045 RESID 42 (R): H 6.954 6.954 7.615 -0.661 RESID 43 (E): N 112.553 112.553 114.042 -1.489 RESID 43 (E): HA 3.642 3.642 4.011 -0.369 RESID 43 (E): C 173.159 173.159 175.753 -2.594 RESID 43 (E): CA 54.323 54.323 57.282 -2.959 RESID 43 (E): CB 23.369 23.369 27.388 -4.019 RESID 43 (E): H 7.721 7.721 7.888 -0.167 RESID 44 (E): N 119.124 119.124 118.708 0.416 RESID 44 (E): HA 4.121 4.121 4.343 -0.222 RESID 44 (E): C 172.115 172.115 176.527 -4.412 RESID 44 (E): CA 54.889 54.889 55.119 -0.230 RESID 44 (E): CB 26.202 26.202 30.750 -4.548 RESID 44 (E): H 7.264 7.264 8.010 -0.746 RESID 45 (K): N 115.473 115.473 119.929 -4.456 RESID 45 (K): HA 3.839 3.839 4.378 -0.539 RESID 45 (K): C 174.871 174.871 176.953 -2.082 RESID 45 (K): CA 57.154 57.154 57.520 -0.366 RESID 45 (K): CB 30.451 30.451 33.476 -3.025 RESID 45 (K): H 7.949 7.949 8.579 -0.630 RESID 46 (M): N 115.233 115.233 118.129 -2.896 RESID 46 (M): HA 5.105 5.105 4.767 0.338 RESID 46 (M): C 171.363 171.363 174.369 -3.006 RESID 46 (M): CA 49.675 49.675 54.794 -5.119 RESID 46 (M): CB 31.569 31.569 36.609 -5.040 RESID 46 (M): H 7.650 7.650 7.679 -0.029 RESID 47 (L): N 120.733 120.733 121.157 -0.424 RESID 47 (L): HA 4.759 4.759 4.706 0.053 RESID 47 (L): C 171.364 171.364 174.660 -3.296 RESID 47 (L): CA 49.498 49.498 54.269 -4.771 RESID 47 (L): CB 41.335 41.335 45.791 -4.456 RESID 47 (L): H 9.479 9.479 9.036 0.443 RESID 48 (N): N 123.092 123.092 118.787 4.305 RESID 48 (N): HA 4.530 4.530 4.734 -0.204 RESID 48 (N): C 171.112 171.112 173.506 -2.394 RESID 48 (N): CA 53.078 53.078 54.016 -0.938 RESID 48 (N): CB 35.744 35.744 40.473 -4.729 RESID 48 (N): H 10.097 10.097 8.795 1.302 RESID 49 (D): N 119.467 119.467 117.359 2.108 RESID 49 (D): HA 4.250 4.250 4.981 -0.731 RESID 49 (D): CA 48.890 48.890 52.570 -3.680 RESID 49 (D): CB 38.801 38.801 43.758 -4.957 RESID 49 (D): H 7.760 7.760 7.766 -0.006 RESID 50 (V): N 117.395 117.395 120.243 -2.848 RESID 50 (V): HA 4.072 4.072 4.316 -0.244 RESID 50 (V): C 170.089 170.089 174.831 -4.742 RESID 50 (V): CA 59.990 59.990 61.786 -1.796 RESID 50 (V): CB 30.451 30.451 33.901 -3.450 RESID 50 (V): H 7.772 7.772 8.444 -0.672 RESID 51 (D): N 126.344 126.344 125.413 0.931 RESID 51 (D): HA 5.450 5.450 5.620 -0.170 RESID 51 (D): CA 50.585 50.585 53.028 -2.443 RESID 51 (D): CB 40.739 40.739 44.337 -3.598 RESID 51 (D): H 8.604 8.604 8.256 0.348 RESID 52 (L): N 123.955 123.955 116.106 7.849 RESID 52 (L): HA 4.793 4.793 5.111 -0.318 RESID 52 (L): C 170.298 170.298 174.707 -4.409 RESID 52 (L): CA 50.698 50.698 54.783 -4.085 RESID 52 (L): CB 43.572 43.572 45.385 -1.813 RESID 52 (L): H 9.454 9.454 8.789 0.665 RESID 53 (L): N 125.210 125.210 118.002 7.208 RESID 53 (L): HA 4.799 4.799 5.367 -0.568 RESID 53 (L): CA 50.591 50.591 53.142 -2.551 RESID 53 (L): CB 42.901 42.901 43.829 -0.928 RESID 53 (L): H 9.083 9.083 8.738 0.345 RESID 54 (I): N 127.066 127.066 121.895 5.171 RESID 54 (I): HA 4.813 4.813 4.697 0.116 RESID 54 (I): C 172.261 172.261 175.475 -3.214 RESID 54 (I): CA 56.475 56.475 60.603 -4.128 RESID 54 (I): CB 37.012 37.012 38.111 -1.099 RESID 54 (I): H 9.297 9.297 8.999 0.298 RESID 55 (I): N 127.251 127.251 129.892 -2.641 RESID 55 (I): HA 4.679 4.679 4.580 0.099 RESID 55 (I): C 172.867 172.867 175.007 -2.140 RESID 55 (I): CA 55.457 55.457 60.710 -5.253 RESID 55 (I): CB 32.864 32.864 37.872 -5.008 RESID 55 (I): H 9.243 9.243 8.959 0.284 RESID 56 (V): N 129.261 129.261 126.338 2.923 RESID 56 (V): HA 4.294 4.294 4.559 -0.265 RESID 56 (V): CA 56.583 56.583 58.492 -1.909 RESID 56 (V): CB 30.675 30.675 33.605 -2.930 RESID 56 (V): H 9.175 9.175 8.666 0.509 RESID 57 (P): HA 4.345 4.345 4.441 -0.096 RESID 57 (P): C 173.728 173.728 175.975 -2.247 RESID 57 (P): CA 62.249 62.249 63.576 -1.327 RESID 57 (P): CB 30.015 30.015 32.333 -2.317 RESID 58 (E): N 113.921 113.921 117.756 -3.835 RESID 58 (E): HA 4.729 4.729 4.489 0.240 RESID 58 (E): C 173.180 173.180 175.972 -2.792 RESID 58 (E): CA 51.987 51.987 55.262 -3.275 RESID 58 (E): CB 29.787 29.787 32.336 -2.549 RESID 58 (E): H 6.736 6.736 7.754 -1.018 RESID 59 (K): N 126.244 126.244 125.875 0.369 RESID 59 (K): HA 3.840 3.840 3.940 -0.100 RESID 59 (K): C 176.304 176.304 177.948 -1.644 RESID 59 (K): CA 57.420 57.420 59.794 -2.374 RESID 59 (K): CB 29.558 29.558 32.490 -2.932 RESID 59 (K): H 8.921 8.921 8.855 0.066 RESID 60 (K): N 117.478 117.478 119.120 -1.642 RESID 60 (K): HA 4.180 4.180 3.882 0.298 RESID 60 (K): C 174.224 174.224 177.961 -3.737 RESID 60 (K): CA 55.838 55.838 58.648 -2.810 RESID 60 (K): CB 28.886 28.886 31.732 -2.846 RESID 60 (K): H 8.956 8.956 7.420 1.536 RESID 61 (L): N 115.179 115.179 118.531 -3.352 RESID 61 (L): HA 4.181 4.181 3.465 0.716 RESID 61 (L): C 175.686 175.686 179.157 -3.471 RESID 61 (L): CA 52.429 52.429 56.756 -4.327 RESID 61 (L): CB 39.397 39.397 41.553 -2.156 RESID 61 (L): H 7.313 7.313 7.592 -0.279 RESID 62 (L): N 119.327 119.327 118.820 0.507 RESID 62 (L): HA 3.760 3.760 3.832 -0.072 RESID 62 (L): CA 56.715 56.715 58.087 -1.372 RESID 62 (L): CB 39.077 39.077 41.851 -2.774 RESID 62 (L): H 7.326 7.326 7.749 -0.423 RESID 63 (K): N 114.038 114.038 117.250 -3.212 RESID 63 (K): HA 3.924 3.924 4.030 -0.106 RESID 63 (K): C 172.679 172.679 178.392 -5.713 RESID 63 (K): CA 55.159 55.159 58.225 -3.066 RESID 63 (K): CB 28.886 28.886 32.189 -3.303 RESID 63 (K): H 8.123 8.123 7.579 0.544 RESID 64 (H): N 114.797 114.797 117.438 -2.641 RESID 64 (H): HA 4.466 4.466 4.429 0.037 RESID 64 (H): C 173.618 173.618 176.899 -3.281 RESID 64 (H): CA 53.573 53.573 57.425 -3.852 RESID 64 (H): CB 30.461 30.461 30.031 0.430 RESID 64 (H): H 7.601 7.601 7.575 0.026 RESID 65 (V): N 118.174 118.174 117.464 0.710 RESID 65 (V): HA 2.901 2.901 3.342 -0.441 RESID 65 (V): C 173.605 173.605 176.997 -3.392 RESID 65 (V): CA 63.760 63.760 64.401 -0.641 RESID 65 (V): CB 28.195 28.195 31.036 -2.841 RESID 65 (V): H 6.850 6.850 7.123 -0.273 RESID 66 (L): N 114.018 114.018 118.916 -4.898 RESID 66 (L): HA 4.141 4.141 4.179 -0.038 RESID 66 (L): C 175.101 175.101 176.974 -1.873 RESID 66 (L): CA 55.851 55.851 58.275 -2.424 RESID 66 (L): CB 34.775 34.775 39.376 -4.601 RESID 66 (L): H 8.703 8.703 7.267 1.436 RESID 67 (P): HA 4.439 4.439 4.242 0.197 RESID 67 (P): C 173.863 173.863 176.971 -3.108 RESID 67 (P): CA 62.646 62.646 65.332 -2.686 RESID 67 (P): CB 28.880 28.880 32.008 -3.128 RESID 68 (N): N 111.480 111.480 113.293 -1.813 RESID 68 (N): HA 5.252 5.252 4.876 0.376 RESID 68 (N): CA 48.600 48.600 52.391 -3.791 RESID 68 (N): CB 38.353 38.353 40.768 -2.415 RESID 68 (N): H 7.011 7.011 7.898 -0.887 RESID 69 (I): N 122.641 122.641 121.531 1.110 RESID 69 (I): HA 4.544 4.544 4.575 -0.031 RESID 69 (I): C 171.509 171.509 173.775 -2.266 RESID 69 (I): CA 57.205 57.205 59.607 -2.402 RESID 69 (I): CB 36.580 36.580 41.295 -4.715 RESID 69 (I): H 7.151 7.151 8.545 -1.394 RESID 70 (R): N 126.375 126.375 126.393 -0.018 RESID 70 (R): HA 4.755 4.755 4.581 0.174 RESID 70 (R): C 171.802 171.802 173.694 -1.892 RESID 70 (R): CA 50.857 50.857 54.376 -3.519 RESID 70 (R): CB 30.675 30.675 34.868 -4.193 RESID 70 (R): H 8.945 8.945 8.916 0.029 RESID 71 (I): N 119.088 119.088 120.011 -0.923 RESID 71 (I): HA 4.634 4.634 4.635 -0.001 RESID 71 (I): C 172.804 172.804 175.968 -3.164 RESID 71 (I): CA 57.418 57.418 59.500 -2.082 RESID 71 (I): CB 36.346 36.346 41.586 -5.240 RESID 71 (I): H 7.580 7.580 8.524 -0.944 RESID 72 (K): N 128.132 128.132 127.383 0.749 RESID 72 (K): HA 4.207 4.207 4.226 -0.019 RESID 72 (K): C 174.871 174.871 177.145 -2.274 RESID 72 (K): CA 54.932 54.932 57.118 -2.186 RESID 72 (K): CB 29.777 29.777 31.638 -1.861 RESID 72 (K): H 8.617 8.617 8.268 0.349 RESID 73 (G): N 113.270 113.270 112.035 1.235 RESID 73 (G): C 171.071 171.071 173.350 -2.279 RESID 73 (G): CA 43.606 43.606 45.604 -1.998 RESID 73 (G): H 8.858 8.858 8.773 0.085 RESID 74 (L): N 119.818 119.818 119.415 0.403 RESID 74 (L): HA 4.930 4.930 4.608 0.322 RESID 74 (L): C 173.034 173.034 175.075 -2.041 RESID 74 (L): CA 51.310 51.310 54.162 -2.852 RESID 74 (L): CB 42.454 42.454 46.117 -3.663 RESID 74 (L): H 7.421 7.421 7.484 -0.063 RESID 75 (S): N 119.707 119.707 118.036 1.671 RESID 75 (S): HA 4.681 4.681 4.698 -0.017 RESID 75 (S): C 170.361 170.361 173.655 -3.294 RESID 75 (S): CA 55.617 55.617 57.943 -2.326 RESID 75 (S): CB 61.050 61.050 64.043 -2.993 RESID 75 (S): H 8.965 8.965 8.535 0.430 RESID 76 (F): N 118.818 118.818 120.447 -1.629 RESID 76 (F): HA 5.705 5.705 5.896 -0.191 RESID 76 (F): C 170.716 170.716 174.552 -3.836 RESID 76 (F): CA 53.118 53.118 55.444 -2.326 RESID 76 (F): CB 40.217 40.217 42.535 -2.318 RESID 76 (F): H 8.069 8.069 7.928 0.141 RESID 77 (S): N 114.348 114.348 115.215 -0.867 RESID 77 (S): HA 4.735 4.735 4.830 -0.095 RESID 77 (S): CA 53.572 53.572 57.183 -3.611 RESID 77 (S): CB 63.312 63.312 65.645 -2.333 RESID 77 (S): H 8.976 8.976 8.969 0.007 RESID 78 (V): N 124.421 124.421 124.198 0.223 RESID 78 (V): HA 4.235 4.235 4.334 -0.099 RESID 78 (V): C 173.326 173.326 175.790 -2.464 RESID 78 (V): CA 59.921 59.921 61.560 -1.639 RESID 78 (V): CB 30.004 30.004 32.576 -2.572 RESID 78 (V): H 8.941 8.941 8.662 0.279 RESID 79 (K): N 129.422 129.422 128.180 1.242 RESID 79 (K): HA 4.398 4.398 4.902 -0.504 RESID 79 (K): C 173.702 173.702 175.044 -1.342 RESID 79 (K): CA 54.028 54.028 54.519 -0.491 RESID 79 (K): CB 30.010 30.010 36.960 -6.950 RESID 79 (K): H 9.177 9.177 9.073 0.104 RESID 80 (V): N 116.181 116.181 119.284 -3.103 RESID 80 (V): HA 4.261 4.261 4.300 -0.039 RESID 80 (V): CA 58.560 58.560 60.977 -2.417 RESID 80 (V): CB 32.060 32.060 33.959 -1.899 RESID 80 (V): H 7.542 7.542 8.312 -0.770 RESID 81 (C): N 126.647 126.647 123.679 2.968 RESID 81 (C): HA 4.683 4.683 4.705 -0.022 RESID 81 (C): C 169.797 169.797 174.218 -4.421 RESID 81 (C): CA 56.513 56.513 57.943 -1.429 RESID 81 (C): CB 25.931 25.931 30.089 -4.158 RESID 81 (C): H 8.934 8.934 8.827 0.107 RESID 82 (G): N 117.876 117.876 114.718 3.158 RESID 82 (G): C 168.878 168.878 174.782 -5.904 RESID 82 (G): CA 41.560 41.560 46.707 -5.147 RESID 82 (G): H 8.044 8.044 8.625 -0.581 RESID 83 (E): N 116.633 116.633 121.420 -4.787 RESID 83 (E): HA 3.968 3.968 4.380 -0.412 RESID 83 (E): C 175.936 175.936 177.325 -1.389 RESID 83 (E): CA 56.749 56.749 57.524 -0.775 RESID 83 (E): CB 28.196 28.196 30.087 -1.891 RESID 83 (E): H 8.286 8.286 8.712 -0.426 RESID 84 (R): N 113.342 113.342 116.999 -3.657 RESID 84 (R): HA 4.848 4.848 4.552 0.296 RESID 84 (R): C 173.430 173.430 175.429 -1.999 RESID 84 (R): CA 51.314 51.314 55.519 -4.205 RESID 84 (R): CB 29.334 29.334 31.200 -1.866 RESID 84 (R): H 8.366 8.366 8.175 0.191 RESID 85 (K): N 119.067 119.067 120.410 -1.343 RESID 85 (K): HA 5.200 5.200 4.528 0.672 RESID 85 (K): C 172.031 172.031 175.454 -3.423 RESID 85 (K): CA 52.900 52.900 56.443 -3.543 RESID 85 (K): CB 32.729 32.729 34.275 -1.546 RESID 85 (K): H 6.794 6.794 7.917 -1.123 RESID 86 (C): N 127.355 127.355 118.525 8.830 RESID 86 (C): HA 4.926 4.926 4.681 0.245 RESID 86 (C): C 168.043 168.043 172.895 -4.852 RESID 86 (C): CA 53.124 53.124 57.798 -4.674 RESID 86 (C): CB 28.422 28.422 31.296 -2.874 RESID 86 (C): H 9.257 9.257 8.552 0.705 RESID 87 (V): N 125.351 125.351 121.794 3.557 RESID 87 (V): HA 4.705 4.705 4.334 0.371 RESID 87 (V): C 171.864 171.864 173.679 -1.815 RESID 87 (V): CA 59.016 59.016 61.258 -2.243 RESID 87 (V): CB 31.144 31.144 34.623 -3.479 RESID 87 (V): H 8.627 8.627 8.928 -0.301 RESID 88 (L): N 127.342 127.342 126.261 1.081 RESID 88 (L): HA 5.324 5.324 5.292 0.032 RESID 88 (L): C 172.992 172.992 174.837 -1.845 RESID 88 (L): CA 50.172 50.172 53.590 -3.418 RESID 88 (L): CB 42.700 42.700 47.064 -4.364 RESID 88 (L): H 9.566 9.566 9.048 0.518 RESID 89 (F): N 119.585 119.585 120.273 -0.688 RESID 89 (F): HA 5.605 5.605 5.250 0.355 RESID 89 (F): C 174.224 174.224 175.590 -1.366 RESID 89 (F): CA 53.119 53.119 56.979 -3.860 RESID 89 (F): CB 37.031 37.031 42.646 -5.615 RESID 89 (F): H 8.928 8.928 8.595 0.333 RESID 90 (I): N 118.580 118.580 117.115 1.465 RESID 90 (I): HA 5.129 5.129 5.653 -0.524 RESID 90 (I): C 170.904 170.904 174.858 -3.954 RESID 90 (I): CA 56.296 56.296 59.892 -3.596 RESID 90 (I): CB 38.617 38.617 41.663 -3.046 RESID 90 (I): H 9.351 9.351 9.571 -0.220 RESID 91 (E): N 122.976 122.976 124.250 -1.274 RESID 91 (E): HA 5.160 5.160 5.667 -0.507 RESID 91 (E): C 172.867 172.867 175.704 -2.837 RESID 91 (E): CA 52.217 52.217 55.285 -3.067 RESID 91 (E): CB 27.975 27.975 32.499 -4.524 RESID 91 (E): H 8.149 8.149 9.385 -1.236 RESID 92 (W): N 126.743 126.743 124.837 1.906 RESID 92 (W): HA 4.850 4.850 5.123 -0.273 RESID 92 (W): C 172.240 172.240 174.849 -2.609 RESID 92 (W): CA 53.806 53.806 57.740 -3.934 RESID 92 (W): CB 28.662 28.662 31.844 -3.182 RESID 92 (W): H 9.313 9.313 9.031 0.282 RESID 93 (E): N 126.797 126.797 122.283 4.514 RESID 93 (E): HA 3.474 3.474 3.933 -0.459 RESID 93 (E): C 172.908 172.908 175.776 -2.868 RESID 93 (E): CA 54.477 54.477 56.997 -2.520 RESID 93 (E): CB 24.124 24.124 27.900 -3.776 RESID 93 (E): H 8.797 8.797 9.072 -0.275 RESID 94 (K): N 108.122 108.122 112.957 -4.835 RESID 94 (K): HA 3.698 3.698 3.981 -0.283 RESID 94 (K): C 172.637 172.637 175.764 -3.127 RESID 94 (K): CA 55.159 55.159 57.092 -1.933 RESID 94 (K): CB 26.840 26.840 30.310 -3.470 RESID 94 (K): H 8.537 8.537 8.547 -0.010 RESID 95 (K): N 120.999 120.999 117.709 3.290 RESID 95 (K): HA 4.560 4.560 4.387 0.173 RESID 95 (K): C 171.572 171.572 173.932 -2.360 RESID 95 (K): CA 51.985 51.985 54.304 -2.319 RESID 95 (K): CB 32.730 32.730 35.880 -3.150 RESID 95 (K): H 7.820 7.820 7.526 0.294 RESID 96 (T): N 115.342 115.342 113.143 2.199 RESID 96 (T): HA 5.254 5.254 5.192 0.062 RESID 96 (T): C 171.518 171.518 173.000 -1.482 RESID 96 (T): CA 58.781 58.781 59.917 -1.136 RESID 96 (T): CB 67.391 67.391 70.557 -3.166 RESID 96 (T): H 7.781 7.781 7.767 0.014 RESID 97 (Y): N 123.430 123.430 122.132 1.298 RESID 97 (Y): HA 4.760 4.760 4.856 -0.096 RESID 97 (Y): C 170.444 170.444 174.382 -3.938 RESID 97 (Y): CA 53.354 53.354 56.789 -3.435 RESID 97 (Y): CB 39.756 39.756 42.118 -2.362 RESID 97 (Y): H 9.020 9.020 9.357 -0.337 RESID 98 (Q): N 122.635 122.635 119.622 3.013 RESID 98 (Q): HA 4.656 4.656 4.747 -0.091 RESID 98 (Q): C 169.901 169.901 174.184 -4.283 RESID 98 (Q): CA 52.894 52.894 55.445 -2.551 RESID 98 (Q): CB 27.974 27.974 31.188 -3.214 RESID 98 (Q): H 8.695 8.695 9.164 -0.469 RESID 99 (L): N 130.510 130.510 126.014 4.496 RESID 99 (L): HA 4.959 4.959 5.176 -0.217 RESID 99 (L): C 169.895 169.895 174.198 -4.303 RESID 99 (L): CA 50.180 50.180 53.498 -3.318 RESID 99 (L): CB 43.146 43.146 44.937 -1.790 RESID 99 (L): H 9.206 9.206 8.976 0.230 RESID 100 (D): N 129.093 129.093 128.008 1.085 RESID 100 (D): HA 5.105 5.105 4.706 0.399 RESID 100 (D): CA 49.501 49.501 53.634 -4.133 RESID 100 (D): CB 39.994 39.994 42.561 -2.567 RESID 100 (D): H 9.060 9.060 8.679 0.381 RESID 101 (L): N 119.756 119.756 119.597 0.159 RESID 101 (L): HA 5.192 5.192 5.266 -0.074 RESID 101 (L): C 171.718 171.718 174.241 -2.523 RESID 101 (L): CA 49.501 49.501 53.079 -3.578 RESID 101 (L): CB 42.006 42.006 45.169 -3.163 RESID 101 (L): H 8.536 8.536 7.889 0.647 RESID 102 (F): N 119.803 119.803 119.719 0.084 RESID 102 (F): HA 5.324 5.324 4.977 0.347 RESID 102 (F): CA 52.215 52.215 56.119 -3.904 RESID 102 (F): CB 39.528 39.528 41.873 -2.345 RESID 102 (F): H 8.733 8.733 8.461 0.272 RESID 103 (T): N 107.681 107.681 116.860 -9.179 RESID 103 (T): HA 5.646 5.646 4.765 0.881 RESID 103 (T): C 172.052 172.052 173.939 -1.887 RESID 103 (T): CA 55.611 55.611 61.306 -5.695 RESID 103 (T): CB 69.217 69.217 69.562 -0.345 RESID 103 (T): H 7.940 7.940 8.726 -0.786 RESID 104 (A): N 121.958 121.958 128.344 -6.386 RESID 104 (A): HA 4.573 4.573 5.039 -0.466 RESID 104 (A): C 172.992 172.992 175.235 -2.243 RESID 104 (A): CA 47.683 47.683 50.557 -2.874 RESID 104 (A): CB 20.951 20.951 22.858 -1.907 RESID 104 (A): H 8.651 8.651 9.150 -0.499 RESID 105 (L): N 120.296 120.296 119.359 0.937 RESID 105 (L): HA 4.934 4.934 5.148 -0.214 RESID 105 (L): C 172.031 172.031 179.040 -7.009 RESID 105 (L): CA 50.859 50.859 53.149 -2.290 RESID 105 (L): CB 40.201 40.201 43.163 -2.962 RESID 105 (L): H 8.351 8.351 9.096 -0.745 RESID 106 (A): N 124.152 124.152 124.347 -0.195 RESID 106 (A): HA 3.827 3.827 4.004 -0.177 RESID 106 (A): C 178.338 178.338 178.012 0.326 RESID 106 (A): CA 54.032 54.032 55.361 -1.329 RESID 106 (A): CB 15.507 15.507 18.744 -3.237 RESID 106 (A): H 8.068 8.068 8.370 -0.302 RESID 107 (E): N 115.897 115.897 113.853 2.044 RESID 107 (E): HA 4.261 4.261 4.244 0.017 RESID 107 (E): C 174.892 174.892 176.975 -2.083 RESID 107 (E): CA 56.292 56.292 57.508 -1.216 RESID 107 (E): CB 26.159 26.159 29.142 -2.983 RESID 107 (E): H 9.664 9.664 8.806 0.858 RESID 108 (E): N 115.684 115.684 118.868 -3.184 RESID 108 (E): HA 4.512 4.512 4.856 -0.344 RESID 108 (E): CA 52.671 52.671 57.066 -4.395 RESID 108 (E): CB 27.747 27.747 30.379 -2.632 RESID 108 (E): H 7.632 7.632 7.992 -0.360 RESID 109 (K): N 119.324 119.324 121.417 -2.093 RESID 109 (K): HA 3.843 3.843 4.116 -0.273 RESID 109 (K): C 169.839 169.839 175.788 -5.949 RESID 109 (K): CA 60.592 60.592 61.883 -1.291 RESID 109 (K): CB 28.655 28.655 30.937 -2.282 RESID 109 (K): H 7.552 7.552 7.729 -0.177 RESID 110 (P): HA 3.925 3.925 4.158 -0.233 RESID 110 (P): C 174.285 174.285 179.000 -4.715 RESID 110 (P): CA 63.998 63.998 65.913 -1.915 RESID 110 (P): CB 27.747 27.747 30.811 -3.064 RESID 111 (Y): N 114.378 114.378 117.803 -3.425 RESID 111 (Y): HA 3.830 3.830 4.259 -0.429 RESID 111 (Y): C 176.584 176.584 178.083 -1.499 RESID 111 (Y): CA 56.745 56.745 61.269 -4.524 RESID 111 (Y): CB 33.638 33.638 37.113 -3.475 RESID 111 (Y): H 6.388 6.388 7.697 -1.309 RESID 112 (A): N 124.190 124.190 122.525 1.665 RESID 112 (A): HA 3.899 3.899 4.118 -0.219 RESID 112 (A): C 176.208 176.208 179.607 -3.399 RESID 112 (A): CA 52.667 52.667 55.327 -2.660 RESID 112 (A): CB 16.420 16.420 18.480 -2.060 RESID 112 (A): H 8.620 8.620 8.574 0.046 RESID 113 (I): N 118.663 118.663 119.173 -0.510 RESID 113 (I): HA 3.326 3.326 3.929 -0.603 RESID 113 (I): C 175.477 175.477 178.677 -3.200 RESID 113 (I): CA 64.221 64.221 63.502 0.719 RESID 113 (I): CB 35.664 35.664 36.549 -0.885 RESID 113 (I): H 8.640 8.640 8.685 -0.045 RESID 114 (F): N 121.946 121.946 121.902 0.044 RESID 114 (F): HA 4.550 4.550 4.242 0.308 RESID 114 (F): C 175.372 175.372 177.330 -1.958 RESID 114 (F): CA 59.451 59.451 61.007 -1.556 RESID 114 (F): CB 37.723 37.723 38.587 -0.864 RESID 114 (F): H 7.777 7.777 8.518 -0.741 RESID 115 (H): N 118.270 118.270 119.139 -0.869 RESID 115 (H): HA 3.920 3.920 3.864 0.056 RESID 115 (H): C 174.328 174.328 177.153 -2.825 RESID 115 (H): CA 57.425 57.425 59.317 -1.892 RESID 115 (H): CB 30.010 30.010 30.149 -0.139 RESID 115 (H): H 8.276 8.276 8.058 0.218 RESID 116 (F): N 109.884 109.884 114.915 -5.031 RESID 116 (F): HA 4.440 4.440 4.487 -0.047 RESID 116 (F): C 174.850 174.850 176.584 -1.734 RESID 116 (F): CA 57.199 57.199 59.980 -2.780 RESID 116 (F): CB 34.997 34.997 38.118 -3.121 RESID 116 (F): H 8.614 8.614 8.241 0.373 RESID 117 (T): N 116.995 116.995 115.263 1.732 RESID 117 (T): HA 4.309 4.309 3.990 0.319 RESID 117 (T): CA 64.224 64.224 66.282 -2.058 RESID 117 (T): CB 65.341 65.341 69.151 -3.810 RESID 117 (T): H 7.623 7.623 7.768 -0.145 RESID 118 (G): N 106.807 106.807 106.047 0.760 RESID 118 (G): C 167.625 167.625 171.741 -4.116 RESID 118 (G): CA 41.569 41.569 44.764 -3.195 RESID 118 (G): H 6.897 6.897 7.931 -1.034 RESID 119 (P): HA 4.668 4.668 4.570 0.098 RESID 119 (P): C 174.690 174.690 176.736 -2.046 RESID 119 (P): CA 60.373 60.373 62.363 -1.990 RESID 119 (P): CB 32.051 32.051 32.177 -0.126 RESID 120 (V): N 122.263 122.263 126.886 -4.623 RESID 120 (V): HA 3.025 3.025 3.376 -0.351 RESID 120 (V): C 174.670 174.670 176.990 -2.320 RESID 120 (V): CA 64.901 64.901 65.174 -0.273 RESID 120 (V): CB 28.422 28.422 31.846 -3.424 RESID 120 (V): H 9.418 9.418 8.501 0.917 RESID 121 (S): N 113.164 113.164 115.281 -2.117 RESID 121 (S): HA 3.815 3.815 4.055 -0.240 RESID 121 (S): CA 58.791 58.791 61.351 -2.560 RESID 121 (S): CB 58.548 58.548 62.170 -3.623 RESID 121 (S): H 8.380 8.380 8.300 0.080 RESID 122 (Y): N 124.525 124.525 123.701 0.824 RESID 122 (Y): HA 4.177 4.177 4.102 0.075 RESID 122 (Y): C 173.262 173.262 177.077 -3.815 RESID 122 (Y): CA 56.524 56.524 60.453 -3.929 RESID 122 (Y): CB 36.811 36.811 38.217 -1.405 RESID 122 (Y): H 6.441 6.441 7.500 -1.059 RESID 123 (L): N 117.017 117.017 119.387 -2.370 RESID 123 (L): HA 3.506 3.506 3.518 -0.012 RESID 123 (L): C 176.772 176.772 178.662 -1.890 RESID 123 (L): CA 54.702 54.702 58.050 -3.348 RESID 123 (L): CB 37.952 37.952 41.194 -3.242 RESID 123 (L): H 7.416 7.416 7.112 0.304 RESID 124 (I): N 117.820 117.820 118.852 -1.032 RESID 124 (I): HA 3.502 3.502 3.464 0.038 RESID 124 (I): C 175.957 175.957 178.345 -2.388 RESID 124 (I): CA 62.871 62.871 65.096 -2.225 RESID 124 (I): CB 35.225 35.225 37.222 -1.997 RESID 124 (I): H 8.440 8.440 8.152 0.288 RESID 125 (R): N 120.740 120.740 118.956 1.784 RESID 125 (R): HA 4.103 4.103 3.998 0.105 RESID 125 (R): C 176.813 176.813 179.032 -2.219 RESID 125 (R): CA 56.973 56.973 58.362 -1.389 RESID 125 (R): CB 27.288 27.288 29.388 -2.100 RESID 125 (R): H 7.086 7.086 7.681 -0.595 RESID 126 (I): N 122.126 122.126 120.633 1.493 RESID 126 (I): HA 3.413 3.413 3.457 -0.044 RESID 126 (I): C 171.718 171.718 177.976 -6.258 RESID 126 (I): CA 59.917 59.917 63.508 -3.591 RESID 126 (I): CB 33.627 33.627 36.999 -3.372 RESID 126 (I): H 7.811 7.811 7.770 0.041 RESID 127 (R): N 119.063 119.063 119.969 -0.906 RESID 127 (R): HA 3.913 3.913 3.993 -0.080 RESID 127 (R): C 177.001 177.001 178.775 -1.774 RESID 127 (R): CA 57.659 57.659 59.122 -1.463 RESID 127 (R): CB 27.521 27.521 29.386 -1.865 RESID 127 (R): H 8.807 8.807 8.560 0.247 RESID 128 (A): N 122.268 122.268 121.294 0.974 RESID 128 (A): HA 4.182 4.182 4.185 -0.003 RESID 128 (A): C 177.502 177.502 179.487 -1.985 RESID 128 (A): CA 52.443 52.443 54.878 -2.435 RESID 128 (A): CB 15.059 15.059 18.032 -2.973 RESID 128 (A): H 7.987 7.987 8.110 -0.123 RESID 129 (A): N 121.273 121.273 121.928 -0.655 RESID 129 (A): HA 4.265 4.265 4.079 0.186 RESID 129 (A): C 178.735 178.735 179.903 -1.168 RESID 129 (A): CA 52.226 52.226 54.975 -2.749 RESID 129 (A): CB 15.512 15.512 18.347 -2.835 RESID 129 (A): H 7.528 7.528 7.756 -0.228 RESID 130 (L): N 118.557 118.557 118.724 -0.167 RESID 130 (L): HA 4.205 4.205 4.073 0.132 RESID 130 (L): C 177.106 177.106 179.506 -2.400 RESID 130 (L): CA 54.709 54.709 58.048 -3.340 RESID 130 (L): CB 38.618 38.618 41.680 -3.062 RESID 130 (L): H 8.388 8.388 8.473 -0.085 RESID 131 (K): N 121.673 121.673 120.405 1.268 RESID 131 (K): HA 4.271 4.271 4.247 0.024 RESID 131 (K): C 177.440 177.440 179.164 -1.724 RESID 131 (K): CA 56.753 56.753 58.732 -1.979 RESID 131 (K): CB 29.557 29.557 31.829 -2.272 RESID 131 (K): H 8.325 8.325 8.017 0.308 RESID 132 (K): N 117.933 117.933 118.169 -0.236 RESID 132 (K): HA 4.158 4.158 4.151 0.007 RESID 132 (K): C 174.642 174.642 178.601 -3.959 RESID 132 (K): CA 56.065 56.065 58.191 -2.126 RESID 132 (K): CB 29.557 29.557 32.091 -2.534 RESID 132 (K): H 7.342 7.342 7.723 -0.381 RESID 133 (K): N 116.405 116.405 115.987 0.418 RESID 133 (K): HA 4.417 4.417 4.385 0.032 RESID 133 (K): C 171.781 171.781 176.255 -4.474 RESID 133 (K): CA 52.443 52.443 55.419 -2.976 RESID 133 (K): CB 30.465 30.465 32.129 -1.664 RESID 133 (K): H 7.373 7.373 7.614 -0.241 RESID 134 (N): N 112.355 112.355 115.930 -3.575 RESID 134 (N): HA 4.339 4.339 4.381 -0.042 RESID 134 (N): C 171.133 171.133 173.160 -2.027 RESID 134 (N): CA 51.993 51.993 54.040 -2.047 RESID 134 (N): CB 34.091 34.091 36.922 -2.831 RESID 134 (N): H 7.969 7.969 7.936 0.033 RESID 135 (Y): N 114.995 114.995 118.016 -3.021 RESID 135 (Y): HA 5.705 5.705 5.682 0.023 RESID 135 (Y): C 173.556 173.556 174.306 -0.750 RESID 135 (Y): CA 53.351 53.351 56.690 -3.339 RESID 135 (Y): CB 39.756 39.756 43.566 -3.809 RESID 135 (Y): H 7.748 7.748 8.630 -0.882 RESID 136 (K): N 121.899 121.899 122.626 -0.727 RESID 136 (K): HA 4.636 4.636 4.860 -0.224 RESID 136 (K): C 170.632 170.632 174.374 -3.742 RESID 136 (K): CA 52.452 52.452 54.598 -2.146 RESID 136 (K): CB 33.182 33.182 36.826 -3.644 RESID 136 (K): H 9.319 9.319 8.864 0.455 RESID 137 (L): N 126.698 126.698 126.267 0.431 RESID 137 (L): HA 5.372 5.372 5.004 0.368 RESID 137 (L): C 172.679 172.679 175.665 -2.986 RESID 137 (L): CA 50.631 50.631 54.650 -4.019 RESID 137 (L): CB 44.069 44.069 44.136 -0.067 RESID 137 (L): H 8.856 8.856 8.757 0.099 RESID 138 (N): N 125.299 125.299 120.306 4.993 RESID 138 (N): HA 4.750 4.750 4.809 -0.059 RESID 138 (N): C 172.198 172.198 174.432 -2.234 RESID 138 (N): CA 49.727 49.727 52.414 -2.687 RESID 138 (N): CB 35.446 35.446 41.972 -6.526 RESID 138 (N): H 8.856 8.856 8.433 0.423 RESID 139 (Q): N 116.462 116.462 119.340 -2.878 RESID 139 (Q): HA 3.538 3.538 3.907 -0.369 RESID 139 (Q): C 171.363 171.363 176.187 -4.824 RESID 139 (Q): CA 54.480 54.480 58.674 -4.194 RESID 139 (Q): CB 23.668 23.668 28.286 -4.618 RESID 139 (Q): H 9.317 9.317 8.648 0.669 RESID 140 (Y): N 120.138 120.138 112.414 7.724 RESID 140 (Y): HA 4.507 4.507 4.432 0.075 RESID 140 (Y): CA 54.480 54.480 57.209 -2.729 RESID 140 (Y): CB 35.452 35.452 38.947 -3.495 RESID 140 (Y): H 8.590 8.590 7.325 1.265 RESID 141 (G): N 105.529 105.529 104.806 0.723 RESID 141 (G): C 165.370 165.370 171.645 -6.275 RESID 141 (G): CA 41.566 41.566 44.944 -3.378 RESID 141 (G): H 7.236 7.236 7.099 0.137 RESID 142 (L): N 119.237 119.237 120.026 -0.789 RESID 142 (L): HA 4.947 4.947 5.259 -0.312 RESID 142 (L): C 169.860 169.860 175.164 -5.304 RESID 142 (L): CA 50.180 50.180 53.474 -3.294 RESID 142 (L): CB 42.700 42.700 46.077 -3.377 RESID 142 (L): H 7.516 7.516 8.509 -0.993 RESID 143 (F): N 122.506 122.506 121.300 1.206 RESID 143 (F): HA 5.096 5.096 5.208 -0.112 RESID 143 (F): C 172.470 172.470 174.896 -2.426 RESID 143 (F): CA 53.571 53.571 56.625 -3.054 RESID 143 (F): CB 40.430 40.430 40.988 -0.558 RESID 143 (F): H 9.403 9.403 9.588 -0.185 RESID 144 (K): N 122.899 122.899 125.734 -2.835 RESID 144 (K): HA 4.683 4.683 3.942 0.741 RESID 144 (K): C 174.224 174.224 176.959 -2.735 RESID 144 (K): CA 52.670 52.670 54.912 -2.242 RESID 144 (K): CB 31.598 31.598 31.918 -0.320 RESID 144 (K): H 8.931 8.931 8.669 0.262 RESID 145 (N): N 126.562 126.562 125.025 1.537 RESID 145 (N): HA 4.250 4.250 4.455 -0.205 RESID 145 (N): CA 53.223 53.223 56.086 -2.863 RESID 145 (N): CB 34.577 34.577 37.788 -3.211 RESID 145 (N): H 9.225 9.225 9.304 -0.079 RESID 146 (Q): N 112.109 112.109 114.069 -1.960 RESID 146 (Q): HA 3.990 3.990 4.424 -0.434 RESID 146 (Q): CA 54.316 54.316 55.818 -1.502 RESID 146 (Q): CB 25.019 25.019 31.014 -5.995 RESID 146 (Q): H 8.869 8.869 8.413 0.456 RESID 147 (T): N 116.974 116.974 119.839 -2.865 RESID 147 (T): HA 4.560 4.560 4.640 -0.080 RESID 147 (T): C 170.444 170.444 173.114 -2.670 RESID 147 (T): CA 59.235 59.235 62.404 -3.169 RESID 147 (T): CB 68.081 68.081 70.376 -2.296 RESID 147 (T): H 8.018 8.018 8.218 -0.200 RESID 148 (L): N 130.060 130.060 129.596 0.464 RESID 148 (L): HA 3.652 3.652 4.296 -0.644 RESID 148 (L): C 173.952 173.952 175.725 -1.773 RESID 148 (L): CA 53.120 53.120 54.699 -1.579 RESID 148 (L): CB 39.982 39.982 42.793 -2.811 RESID 148 (L): H 8.717 8.717 8.747 -0.030 RESID 149 (V): N 130.244 130.244 127.048 3.196 RESID 149 (V): HA 4.222 4.222 4.516 -0.294 RESID 149 (V): C 172.094 172.094 173.720 -1.626 RESID 149 (V): CA 56.970 56.970 58.731 -1.761 RESID 149 (V): CB 29.780 29.780 34.557 -4.777 RESID 149 (V): H 9.015 9.015 9.110 -0.095 RESID 150 (P): HA 4.534 4.534 4.747 -0.213 RESID 150 (P): C 173.323 173.323 176.519 -3.196 RESID 150 (P): CA 59.697 59.697 62.215 -2.518 RESID 150 (P): CB 27.064 27.064 32.211 -5.147 RESID 151 (L): N 123.695 123.695 123.308 0.387 RESID 151 (L): HA 4.395 4.395 4.675 -0.280 RESID 151 (L): C 174.892 174.892 177.353 -2.461 RESID 151 (L): CA 51.545 51.545 53.935 -2.390 RESID 151 (L): CB 42.476 42.476 42.808 -0.332 RESID 151 (L): H 7.941 7.941 8.776 -0.835 RESID 152 (K): N 126.881 126.881 124.282 2.599 RESID 152 (K): HA 4.505 4.505 4.460 0.045 RESID 152 (K): C 172.261 172.261 175.091 -2.830 RESID 152 (K): CA 52.335 52.335 55.793 -3.458 RESID 152 (K): CB 27.594 27.594 30.413 -2.819 RESID 152 (K): H 9.306 9.306 8.646 0.660 RESID 153 (I): N 114.198 114.198 119.082 -4.884 RESID 153 (I): HA 4.584 4.584 4.505 0.079 RESID 153 (I): C 173.075 173.075 174.230 -1.155 RESID 153 (I): CA 56.304 56.304 59.164 -2.861 RESID 153 (I): CB 39.979 39.979 40.705 -0.726 RESID 153 (I): H 7.154 7.154 7.543 -0.389 RESID 154 (T): N 111.055 111.055 113.452 -2.397 RESID 154 (T): HA 4.539 4.539 4.568 -0.029 RESID 154 (T): CA 59.704 59.704 61.730 -2.026 RESID 154 (T): CB 68.529 68.529 69.844 -1.315 RESID 154 (T): H 9.370 9.370 8.294 1.076 RESID 155 (T): N 111.163 111.163 115.885 -4.722 RESID 155 (T): HA 4.899 4.899 4.603 0.296 RESID 155 (T): C 172.081 172.081 174.973 -2.892 RESID 155 (T): CA 56.519 56.519 60.152 -3.633 RESID 155 (T): CB 70.667 70.667 71.607 -0.940 RESID 155 (T): H 7.692 7.692 7.511 0.181 RESID 156 (E): N 123.371 123.371 123.789 -0.418 RESID 156 (E): HA 3.758 3.758 3.937 -0.179 RESID 156 (E): CA 56.758 56.758 60.849 -4.091 RESID 156 (E): CB 26.873 26.873 28.776 -1.903 RESID 156 (E): H 9.411 9.411 9.015 0.396 RESID 157 (K): N 119.344 119.344 117.198 2.146 RESID 157 (K): HA 3.791 3.791 3.837 -0.046 RESID 157 (K): C 175.957 175.957 178.831 -2.874 RESID 157 (K): CA 57.879 57.879 59.945 -2.066 RESID 157 (K): CB 29.768 29.768 31.750 -1.982 RESID 157 (K): H 8.238 8.238 8.363 -0.125 RESID 158 (E): N 117.820 117.820 119.675 -1.855 RESID 158 (E): HA 3.849 3.849 4.050 -0.201 RESID 158 (E): C 176.131 176.131 178.981 -2.850 RESID 158 (E): CA 56.296 56.296 58.879 -2.583 RESID 158 (E): CB 27.519 27.519 28.789 -1.270 RESID 158 (E): H 7.581 7.581 8.010 -0.429 RESID 159 (L): N 120.044 120.044 121.058 -1.014 RESID 159 (L): HA 3.637 3.637 3.919 -0.282 RESID 159 (L): C 173.681 173.681 178.481 -4.800 RESID 159 (L): CA 55.843 55.843 58.242 -2.399 RESID 159 (L): CB 38.381 38.381 41.806 -3.425 RESID 159 (L): H 7.576 7.576 7.966 -0.390 RESID 160 (I): N 117.708 117.708 116.623 1.085 RESID 160 (I): HA 3.182 3.182 3.402 -0.220 RESID 160 (I): C 174.328 174.328 177.749 -3.421 RESID 160 (I): CA 62.868 62.868 65.114 -2.246 RESID 160 (I): CB 35.893 35.893 37.153 -1.260 RESID 160 (I): H 7.823 7.823 8.332 -0.509 RESID 161 (K): N 117.822 117.822 120.274 -2.452 RESID 161 (K): HA 4.214 4.214 3.961 0.253 RESID 161 (K): C 178.212 178.212 179.087 -0.875 RESID 161 (K): CA 56.516 56.516 59.616 -3.100 RESID 161 (K): CB 29.333 29.333 32.203 -2.870 RESID 161 (K): H 7.435 7.435 8.264 -0.829 RESID 162 (E): N 121.391 121.391 119.460 1.931 RESID 162 (E): HA 3.960 3.960 4.036 -0.076 RESID 162 (E): C 175.978 175.978 177.901 -1.923 RESID 162 (E): CA 55.832 55.832 58.546 -2.714 RESID 162 (E): CB 26.156 26.156 29.404 -3.248 RESID 162 (E): H 8.255 8.255 7.798 0.457 RESID 163 (L): N 116.062 116.062 117.087 -1.025 RESID 163 (L): HA 3.949 3.949 4.165 -0.216 RESID 163 (L): CA 52.671 52.671 55.703 -3.033 RESID 163 (L): CB 39.530 39.530 42.753 -3.223 RESID 163 (L): H 7.833 7.833 7.878 -0.045 RESID 164 (G): N 104.226 104.226 104.927 -0.701 RESID 164 (G): C 171.697 171.697 173.620 -1.923 RESID 164 (G): CA 42.242 42.242 44.678 -2.436 RESID 164 (G): H 7.620 7.620 7.677 -0.057 RESID 165 (F): N 118.516 118.516 118.189 0.327 RESID 165 (F): HA 4.862 4.862 4.922 -0.060 RESID 165 (F): C 171.843 171.843 174.821 -2.978 RESID 165 (F): CA 53.361 53.361 56.269 -2.908 RESID 165 (F): CB 38.621 38.621 42.847 -4.226 RESID 165 (F): H 7.333 7.333 8.300 -0.967 RESID 166 (T): N 116.657 116.657 114.212 2.445 RESID 166 (T): HA 4.138 4.138 4.428 -0.290 RESID 166 (T): C 171.739 171.739 173.866 -2.127 RESID 166 (T): CA 60.154 60.154 61.659 -1.505 RESID 166 (T): CB 67.148 67.148 70.001 -2.853 RESID 166 (T): H 8.514 8.514 8.635 -0.121 RESID 167 (Y): N 127.611 127.611 125.584 2.027 RESID 167 (Y): HA 4.040 4.040 4.581 -0.541 RESID 167 (Y): CA 58.110 58.110 58.511 -0.401 RESID 167 (Y): CB 35.312 35.312 38.924 -3.612 RESID 167 (Y): H 8.995 8.995 8.576 0.419 RESID 168 (R): N 126.847 126.847 126.134 0.713 RESID 168 (R): HA 4.472 4.472 4.524 -0.052 RESID 168 (R): C 172.971 172.971 174.559 -1.588 RESID 168 (R): CA 49.948 49.948 53.730 -3.782 RESID 168 (R): CB 30.236 30.236 32.362 -2.126 RESID 168 (R): H 7.205 7.205 8.386 -1.181 RESID 169 (I): N 120.147 120.147 118.518 1.629 RESID 169 (I): HA 4.126 4.126 4.480 -0.354 RESID 169 (I): C 172.031 172.031 176.053 -4.022 RESID 169 (I): CA 58.334 58.334 57.416 0.918 RESID 169 (I): CB 32.957 32.957 38.443 -5.486 RESID 169 (I): H 8.351 8.351 8.142 0.209 RESID 170 (P): HA 3.361 3.361 4.178 -0.817 RESID 170 (P): C 174.623 174.623 178.527 -3.904 RESID 170 (P): CA 64.454 64.454 65.172 -0.718 RESID 170 (P): CB 29.329 29.329 31.598 -2.269 RESID 171 (K): N 113.088 113.088 117.909 -4.821 RESID 171 (K): HA 4.295 4.295 4.073 0.222 RESID 171 (K): C 173.347 173.347 177.764 -4.417 RESID 171 (K): CA 55.167 55.167 58.792 -3.625 RESID 171 (K): CB 30.010 30.010 31.642 -1.632 RESID 171 (K): H 8.334 8.334 8.341 -0.007 RESID 172 (K): N 116.602 116.602 116.932 -0.330 RESID 172 (K): HA 4.320 4.320 4.323 -0.003 RESID 172 (K): C 172.867 172.867 175.560 -2.693 RESID 172 (K): CA 51.763 51.763 54.743 -2.980 RESID 172 (K): CB 30.010 30.010 33.099 -3.090 RESID 172 (K): H 7.806 7.806 7.424 0.382 RESID 173 (R): N 121.494 121.494 119.199 2.295 RESID 173 (R): HA 3.404 3.404 3.836 -0.432 RESID 173 (R): C 170.089 170.089 174.773 -4.684 RESID 173 (R): CA 54.713 54.713 57.072 -2.359 RESID 173 (R): CB 26.837 26.837 29.666 -2.829 RESID 173 (R): H 6.852 6.852 7.502 -0.650 N HA C CA CB H RESID 3 (T): 3.041 0.147 -2.495 -1.728 -2.703 0.468 RESID 4 (L): -0.871 -0.168 -2.967 -2.630 -3.885 -0.561 RESID 5 (I): -3.157 -0.006 -1.979 -2.160 -2.447 -0.414 RESID 6 (Q): 1.968 0.007 -2.705 -2.981 -1.599 -0.137 RESID 7 (G): -0.646 ----- -4.200 -2.498 ----- 0.040 RESID 8 (K): -2.271 -0.341 -1.764 -1.066 -2.448 0.484 RESID 9 (K): 0.407 -0.107 -2.102 -2.737 -2.744 -0.120 RESID 10 (I): 3.822 -1.128 -2.626 -2.471 -3.404 -0.567 RESID 11 (V): -1.967 -0.387 -3.822 -0.932 -2.106 -0.353 RESID 12 (N): -2.509 -0.019 ----- -2.706 -2.696 -0.441 RESID 13 (H): 0.198 -0.136 -2.903 -3.148 -0.895 -0.117 RESID 14 (L): -4.506 -0.017 -2.003 -3.625 -2.229 -0.173 RESID 15 (R): -1.637 -0.213 -5.355 -1.463 -3.450 -0.364 RESID 16 (S): -5.741 0.461 -2.170 -6.451 -1.466 -0.904 RESID 17 (R): 3.490 -0.023 1.047 -1.004 -1.036 0.254 RESID 18 (L): 1.061 0.522 -1.979 -2.511 -1.900 1.407 RESID 19 (A): 2.148 -0.075 -4.359 -2.595 -1.706 0.087 RESID 20 (F): -2.191 0.495 -2.866 -3.508 -2.365 0.012 RESID 21 (E): -0.687 -0.199 -2.387 -2.115 -4.577 -1.077 RESID 22 (Y): -0.985 -0.160 -2.908 -3.607 -2.655 -0.357 RESID 23 (N): 1.998 -0.061 -2.309 -2.541 -3.400 -0.089 RESID 24 (G): 1.200 ----- -3.029 -2.243 ----- 0.562 RESID 25 (Q): -0.875 -0.123 -3.795 -3.433 -1.164 -0.408 RESID 26 (L): -0.977 -0.160 -3.244 -2.711 -3.369 -0.170 RESID 27 (I): 4.873 -0.310 -1.914 -1.419 -3.615 -0.083 RESID 28 (K): -1.400 -0.309 -1.899 -1.488 -3.037 -0.187 RESID 29 (I): 5.713 -0.313 -1.090 -2.296 -4.460 -0.655 RESID 30 (L): 4.782 -0.877 ----- -0.484 -5.499 0.609 RESID 31 (S): 0.945 -0.180 ----- -2.365 -3.097 -0.067 RESID 32 (K): -2.475 0.110 -3.826 -3.468 -3.508 0.004 RESID 33 (N): 4.373 0.004 -1.062 -4.076 -5.475 0.056 RESID 34 (I): -2.069 0.370 -1.647 -2.739 -1.847 -0.599 RESID 35 (V): -0.240 -0.019 -1.725 -2.631 -0.833 0.613 RESID 36 (A): -1.533 -0.011 -2.676 -1.402 -3.388 0.256 RESID 37 (V): -2.729 0.094 -1.935 -3.313 -4.436 -0.404 RESID 38 (G): -2.523 ----- -2.233 -2.118 ----- 0.122 RESID 39 (S): -1.853 0.009 ----- -2.522 -2.709 -0.382 RESID 40 (L): 1.799 -0.036 -0.520 -1.068 -0.770 0.269 RESID 41 (R): 2.645 -0.187 -3.644 -2.068 -3.639 -0.793 RESID 42 (R): -4.102 -0.590 -5.601 -2.491 -3.045 -0.661 RESID 43 (E): -1.489 -0.369 -2.594 -2.959 -4.019 -0.167 RESID 44 (E): 0.416 -0.222 -4.412 -0.230 -4.548 -0.746 RESID 45 (K): -4.456 -0.539 -2.082 -0.366 -3.025 -0.630 RESID 46 (M): -2.896 0.338 -3.006 -5.119 -5.040 -0.029 RESID 47 (L): -0.424 0.053 -3.296 -4.771 -4.456 0.443 RESID 48 (N): 4.305 -0.204 -2.394 -0.938 -4.729 1.302 RESID 49 (D): 2.108 -0.731 ----- -3.680 -4.957 -0.006 RESID 50 (V): -2.848 -0.244 -4.742 -1.796 -3.450 -0.672 RESID 51 (D): 0.931 -0.170 ----- -2.443 -3.598 0.348 RESID 52 (L): 7.849 -0.318 -4.409 -4.085 -1.813 0.665 RESID 53 (L): 7.208 -0.568 ----- -2.551 -0.928 0.345 RESID 54 (I): 5.171 0.116 -3.214 -4.128 -1.099 0.298 RESID 55 (I): -2.641 0.099 -2.140 -5.253 -5.008 0.284 RESID 56 (V): 2.923 -0.265 ----- -1.909 -2.930 0.509 RESID 57 (P): ----- -0.096 -2.247 -1.327 -2.317 ----- RESID 58 (E): -3.835 0.240 -2.792 -3.275 -2.549 -1.018 RESID 59 (K): 0.369 -0.100 -1.644 -2.374 -2.932 0.066 RESID 60 (K): -1.642 0.298 -3.737 -2.810 -2.846 1.536 RESID 61 (L): -3.352 0.716 -3.471 -4.327 -2.156 -0.279 RESID 62 (L): 0.507 -0.072 ----- -1.372 -2.774 -0.423 RESID 63 (K): -3.212 -0.106 -5.713 -3.066 -3.303 0.544 RESID 64 (H): -2.641 0.037 -3.281 -3.852 0.430 0.026 RESID 65 (V): 0.710 -0.441 -3.392 -0.641 -2.841 -0.273 RESID 66 (L): -4.898 -0.038 -1.873 -2.424 -4.601 1.436 RESID 67 (P): ----- 0.197 -3.108 -2.686 -3.128 ----- RESID 68 (N): -1.813 0.376 ----- -3.791 -2.415 -0.887 RESID 69 (I): 1.110 -0.031 -2.266 -2.402 -4.715 -1.394 RESID 70 (R): -0.018 0.174 -1.892 -3.519 -4.193 0.029 RESID 71 (I): -0.923 -0.001 -3.164 -2.082 -5.240 -0.944 RESID 72 (K): 0.749 -0.019 -2.274 -2.186 -1.861 0.349 RESID 73 (G): 1.235 ----- -2.279 -1.998 ----- 0.085 RESID 74 (L): 0.403 0.322 -2.041 -2.852 -3.663 -0.063 RESID 75 (S): 1.671 -0.017 -3.294 -2.326 -2.993 0.430 RESID 76 (F): -1.629 -0.191 -3.836 -2.326 -2.318 0.141 RESID 77 (S): -0.867 -0.095 ----- -3.611 -2.333 0.007 RESID 78 (V): 0.223 -0.099 -2.464 -1.639 -2.572 0.279 RESID 79 (K): 1.242 -0.504 -1.342 -0.491 -6.950 0.104 RESID 80 (V): -3.103 -0.039 ----- -2.417 -1.899 -0.770 RESID 81 (C): 2.968 -0.022 -4.421 -1.429 -4.158 0.107 RESID 82 (G): 3.158 ----- -5.904 -5.147 ----- -0.581 RESID 83 (E): -4.787 -0.412 -1.389 -0.775 -1.891 -0.426 RESID 84 (R): -3.657 0.296 -1.999 -4.205 -1.866 0.191 RESID 85 (K): -1.343 0.672 -3.423 -3.543 -1.546 -1.123 RESID 86 (C): 8.830 0.245 -4.852 -4.674 -2.874 0.705 RESID 87 (V): 3.557 0.371 -1.815 -2.243 -3.479 -0.301 RESID 88 (L): 1.081 0.032 -1.845 -3.418 -4.364 0.518 RESID 89 (F): -0.688 0.355 -1.366 -3.860 -5.615 0.333 RESID 90 (I): 1.465 -0.524 -3.954 -3.596 -3.046 -0.220 RESID 91 (E): -1.274 -0.507 -2.837 -3.067 -4.524 -1.236 RESID 92 (W): 1.906 -0.273 -2.609 -3.934 -3.182 0.282 RESID 93 (E): 4.514 -0.459 -2.868 -2.520 -3.776 -0.275 RESID 94 (K): -4.835 -0.283 -3.127 -1.933 -3.470 -0.010 RESID 95 (K): 3.290 0.173 -2.360 -2.319 -3.150 0.294 RESID 96 (T): 2.199 0.062 -1.482 -1.136 -3.166 0.014 RESID 97 (Y): 1.298 -0.096 -3.938 -3.435 -2.362 -0.337 RESID 98 (Q): 3.013 -0.091 -4.283 -2.551 -3.214 -0.469 RESID 99 (L): 4.496 -0.217 -4.303 -3.318 -1.790 0.230 RESID 100 (D): 1.085 0.399 ----- -4.133 -2.567 0.381 RESID 101 (L): 0.159 -0.074 -2.523 -3.578 -3.163 0.647 RESID 102 (F): 0.084 0.347 ----- -3.904 -2.345 0.272 RESID 103 (T): -9.179 0.881 -1.887 -5.695 -0.345 -0.786 RESID 104 (A): -6.386 -0.466 -2.243 -2.874 -1.907 -0.499 RESID 105 (L): 0.937 -0.214 -7.009 -2.290 -2.962 -0.745 RESID 106 (A): -0.195 -0.177 0.326 -1.329 -3.237 -0.302 RESID 107 (E): 2.044 0.017 -2.083 -1.216 -2.983 0.858 RESID 108 (E): -3.184 -0.344 ----- -4.395 -2.632 -0.360 RESID 109 (K): -2.093 -0.273 -5.949 -1.291 -2.282 -0.177 RESID 110 (P): ----- -0.233 -4.715 -1.915 -3.064 ----- RESID 111 (Y): -3.425 -0.429 -1.499 -4.524 -3.475 -1.309 RESID 112 (A): 1.665 -0.219 -3.399 -2.660 -2.060 0.046 RESID 113 (I): -0.510 -0.603 -3.200 0.719 -0.885 -0.045 RESID 114 (F): 0.044 0.308 -1.958 -1.556 -0.864 -0.741 RESID 115 (H): -0.869 0.056 -2.825 -1.892 -0.139 0.218 RESID 116 (F): -5.031 -0.047 -1.734 -2.780 -3.121 0.373 RESID 117 (T): 1.732 0.319 ----- -2.058 -3.810 -0.145 RESID 118 (G): 0.760 ----- -4.116 -3.195 ----- -1.034 RESID 119 (P): ----- 0.098 -2.046 -1.990 -0.126 ----- RESID 120 (V): -4.623 -0.351 -2.320 -0.273 -3.424 0.917 RESID 121 (S): -2.117 -0.240 ----- -2.560 -3.623 0.080 RESID 122 (Y): 0.824 0.075 -3.815 -3.929 -1.405 -1.059 RESID 123 (L): -2.370 -0.012 -1.890 -3.348 -3.242 0.304 RESID 124 (I): -1.032 0.038 -2.388 -2.225 -1.997 0.288 RESID 125 (R): 1.784 0.105 -2.219 -1.389 -2.100 -0.595 RESID 126 (I): 1.493 -0.044 -6.258 -3.591 -3.372 0.041 RESID 127 (R): -0.906 -0.080 -1.774 -1.463 -1.865 0.247 RESID 128 (A): 0.974 -0.003 -1.985 -2.435 -2.973 -0.123 RESID 129 (A): -0.655 0.186 -1.168 -2.749 -2.835 -0.228 RESID 130 (L): -0.167 0.132 -2.400 -3.340 -3.062 -0.085 RESID 131 (K): 1.268 0.024 -1.724 -1.979 -2.272 0.308 RESID 132 (K): -0.236 0.007 -3.959 -2.126 -2.534 -0.381 RESID 133 (K): 0.418 0.032 -4.474 -2.976 -1.664 -0.241 RESID 134 (N): -3.575 -0.042 -2.027 -2.047 -2.831 0.033 RESID 135 (Y): -3.021 0.023 -0.750 -3.339 -3.809 -0.882 RESID 136 (K): -0.727 -0.224 -3.742 -2.146 -3.644 0.455 RESID 137 (L): 0.431 0.368 -2.986 -4.019 -0.067 0.099 RESID 138 (N): 4.993 -0.059 -2.234 -2.687 -6.526 0.423 RESID 139 (Q): -2.878 -0.369 -4.824 -4.194 -4.618 0.669 RESID 140 (Y): 7.724 0.075 ----- -2.729 -3.495 1.265 RESID 141 (G): 0.723 ----- -6.275 -3.378 ----- 0.137 RESID 142 (L): -0.789 -0.312 -5.304 -3.294 -3.377 -0.993 RESID 143 (F): 1.206 -0.112 -2.426 -3.054 -0.558 -0.185 RESID 144 (K): -2.835 0.741 -2.735 -2.242 -0.320 0.262 RESID 145 (N): 1.537 -0.205 ----- -2.863 -3.211 -0.079 RESID 146 (Q): -1.960 -0.434 ----- -1.502 -5.995 0.456 RESID 147 (T): -2.865 -0.080 -2.670 -3.169 -2.296 -0.200 RESID 148 (L): 0.464 -0.644 -1.773 -1.579 -2.811 -0.030 RESID 149 (V): 3.196 -0.294 -1.626 -1.761 -4.777 -0.095 RESID 150 (P): ----- -0.213 -3.196 -2.518 -5.147 ----- RESID 151 (L): 0.387 -0.280 -2.461 -2.390 -0.332 -0.835 RESID 152 (K): 2.599 0.045 -2.830 -3.458 -2.819 0.660 RESID 153 (I): -4.884 0.079 -1.155 -2.861 -0.726 -0.389 RESID 154 (T): -2.397 -0.029 ----- -2.026 -1.315 1.076 RESID 155 (T): -4.722 0.296 -2.892 -3.633 -0.940 0.181 RESID 156 (E): -0.418 -0.179 ----- -4.091 -1.903 0.396 RESID 157 (K): 2.146 -0.046 -2.874 -2.066 -1.982 -0.125 RESID 158 (E): -1.855 -0.201 -2.850 -2.583 -1.270 -0.429 RESID 159 (L): -1.014 -0.282 -4.800 -2.399 -3.425 -0.390 RESID 160 (I): 1.085 -0.220 -3.421 -2.246 -1.260 -0.509 RESID 161 (K): -2.452 0.253 -0.875 -3.100 -2.870 -0.829 RESID 162 (E): 1.931 -0.076 -1.923 -2.714 -3.248 0.457 RESID 163 (L): -1.025 -0.216 ----- -3.033 -3.223 -0.045 RESID 164 (G): -0.701 ----- -1.923 -2.436 ----- -0.057 RESID 165 (F): 0.327 -0.060 -2.978 -2.908 -4.226 -0.967 RESID 166 (T): 2.445 -0.290 -2.127 -1.505 -2.853 -0.121 RESID 167 (Y): 2.027 -0.541 ----- -0.401 -3.612 0.419 RESID 168 (R): 0.713 -0.052 -1.588 -3.782 -2.126 -1.181 RESID 169 (I): 1.629 -0.354 -4.022 0.918 -5.486 0.209 RESID 170 (P): ----- -0.817 -3.904 -0.718 -2.269 ----- RESID 171 (K): -4.821 0.222 -4.417 -3.625 -1.632 -0.007 RESID 172 (K): -0.330 -0.003 -2.693 -2.980 -3.090 0.382 RESID 173 (R): 2.295 -0.432 -4.684 -2.359 -2.829 -0.650 DATA CS_STAT_INFO N RMS: 2.887 ppm Count: 166 Average Difference: 0.066 +/- 2.895 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 180 Average Difference: 0.081 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 3.147 ppm Count: 148 Average Difference: 2.866 +/- 1.303 ppm DATA CS_STAT_INFO CA RMS: 2.846 ppm Count: 172 Average Difference: 2.602 +/- 1.155 ppm DATA CS_STAT_INFO CB RMS: 3.155 ppm Count: 164 Average Difference: 2.863 +/- 1.329 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 166 Average Difference: 0.064 +/- 0.558 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.190 121.190 114.246 6.944 RESID 2 (L): HA 4.872 4.872 5.047 -0.175 RESID 2 (L): C 171.175 171.175 175.136 -3.961 RESID 2 (L): CA 51.936 51.936 54.192 -2.256 RESID 2 (L): CB 40.888 40.888 44.516 -3.628 RESID 2 (L): H 9.067 9.067 8.336 0.731 RESID 3 (T): N 112.138 112.138 110.829 1.309 RESID 3 (T): HA 4.942 4.942 4.865 0.077 RESID 3 (T): C 172.982 172.982 175.603 -2.621 RESID 3 (T): CA 58.402 58.402 59.934 -1.532 RESID 3 (T): CB 68.621 68.621 71.550 -2.929 RESID 3 (T): H 8.542 8.542 8.202 0.340 RESID 4 (L): N 121.822 121.822 123.313 -1.491 RESID 4 (L): HA 3.981 3.981 4.151 -0.170 RESID 4 (L): C 175.540 175.540 178.493 -2.953 RESID 4 (L): CA 55.906 55.906 58.298 -2.393 RESID 4 (L): CB 37.757 37.757 41.366 -3.609 RESID 4 (L): H 7.674 7.674 8.505 -0.832 RESID 5 (I): N 114.871 114.871 118.010 -3.139 RESID 5 (I): HA 3.699 3.699 3.682 0.017 RESID 5 (I): C 175.606 175.606 177.503 -1.897 RESID 5 (I): CA 61.459 61.459 63.871 -2.412 RESID 5 (I): CB 35.073 35.073 37.532 -2.459 RESID 5 (I): H 7.698 7.698 8.071 -0.373 RESID 6 (Q): N 121.263 121.263 120.153 1.110 RESID 6 (Q): HA 4.026 4.026 4.006 0.020 RESID 6 (Q): C 175.895 175.895 178.085 -2.190 RESID 6 (Q): CA 56.026 56.026 59.329 -3.303 RESID 6 (Q): CB 26.426 26.426 28.077 -1.651 RESID 6 (Q): H 7.724 7.724 8.257 -0.533 RESID 7 (G): N 106.718 106.718 107.375 -0.657 RESID 7 (G): C 172.052 172.052 176.059 -4.007 RESID 7 (G): CA 44.696 44.696 47.115 -2.419 RESID 7 (G): H 8.613 8.613 8.560 0.053 RESID 8 (K): N 120.263 120.263 122.522 -2.259 RESID 8 (K): HA 3.764 3.764 4.071 -0.307 RESID 8 (K): C 176.772 176.772 178.409 -1.637 RESID 8 (K): CA 57.835 57.835 58.861 -1.026 RESID 8 (K): CB 29.780 29.780 32.037 -2.257 RESID 8 (K): H 8.402 8.402 8.134 0.268 RESID 9 (K): N 120.310 120.310 119.818 0.492 RESID 9 (K): HA 4.004 4.004 4.090 -0.086 RESID 9 (K): C 177.064 177.064 179.087 -2.023 RESID 9 (K): CA 57.266 57.266 59.639 -2.373 RESID 9 (K): CB 29.788 29.788 32.632 -2.844 RESID 9 (K): H 7.853 7.853 7.932 -0.079 RESID 10 (I): N 121.456 121.456 117.153 4.303 RESID 10 (I): HA 2.761 2.761 3.837 -1.076 RESID 10 (I): C 175.080 175.080 177.656 -2.576 RESID 10 (I): CA 62.706 62.706 65.048 -2.342 RESID 10 (I): CB 34.328 34.328 37.661 -3.333 RESID 10 (I): H 7.932 7.932 8.454 -0.522 RESID 11 (V): N 119.577 119.577 121.715 -2.138 RESID 11 (V): HA 3.172 3.172 3.489 -0.317 RESID 11 (V): C 174.412 174.412 177.730 -3.318 RESID 11 (V): CA 65.427 65.427 67.377 -1.950 RESID 11 (V): CB 28.364 28.364 31.122 -2.757 RESID 11 (V): H 8.082 8.082 8.501 -0.419 RESID 12 (N): N 115.867 115.867 117.643 -1.776 RESID 12 (N): HA 4.289 4.289 4.235 0.054 RESID 12 (N): CA 53.756 53.756 56.638 -2.882 RESID 12 (N): CB 35.670 35.670 38.497 -2.827 RESID 12 (N): H 7.879 7.879 8.234 -0.355 RESID 13 (H): N 119.426 119.426 119.048 0.378 RESID 13 (H): HA 4.228 4.228 4.335 -0.107 RESID 13 (H): C 175.080 175.080 177.906 -2.826 RESID 13 (H): CA 56.816 56.816 59.496 -2.680 RESID 13 (H): CB 29.333 29.333 30.027 -0.694 RESID 13 (H): H 7.838 7.838 7.811 0.027 RESID 14 (L): N 115.777 115.777 119.328 -3.551 RESID 14 (L): HA 3.794 3.794 3.917 -0.123 RESID 14 (L): C 176.396 176.396 179.313 -2.917 RESID 14 (L): CA 54.433 54.433 58.062 -3.629 RESID 14 (L): CB 39.472 39.472 41.795 -2.324 RESID 14 (L): H 8.381 8.381 8.702 -0.321 RESID 15 (R): N 115.213 115.213 117.657 -2.444 RESID 15 (R): HA 3.842 3.842 4.165 -0.323 RESID 15 (R): C 173.493 173.493 178.523 -5.030 RESID 15 (R): CA 57.495 57.495 58.395 -0.900 RESID 15 (R): CB 27.320 27.320 29.515 -2.195 RESID 15 (R): H 7.946 7.946 8.490 -0.544 RESID 16 (S): N 108.680 108.680 115.700 -7.020 RESID 16 (S): HA 4.808 4.808 4.334 0.474 RESID 16 (S): C 173.431 173.431 175.732 -2.301 RESID 16 (S): CA 54.776 54.776 60.755 -5.979 RESID 16 (S): CB 61.538 61.538 63.088 -1.550 RESID 16 (S): H 7.020 7.020 7.915 -0.895 RESID 17 (R): N 122.175 122.175 118.721 3.454 RESID 17 (R): HA 4.490 4.490 4.519 -0.029 RESID 17 (R): C 175.623 175.623 174.729 0.894 RESID 17 (R): CA 54.094 54.094 55.077 -0.983 RESID 17 (R): CB 30.153 30.153 31.296 -1.143 RESID 17 (R): H 7.806 7.806 7.553 0.253 RESID 18 (L): N 121.998 121.998 121.660 0.338 RESID 18 (L): HA 4.951 4.951 4.379 0.572 RESID 18 (L): C 173.577 173.577 175.282 -1.705 RESID 18 (L): CA 52.393 52.393 55.013 -2.620 RESID 18 (L): CB 41.783 41.783 43.067 -1.284 RESID 18 (L): H 8.806 8.806 7.359 1.447 RESID 19 (A): N 125.776 125.776 126.190 -0.414 RESID 19 (A): HA 5.036 5.036 5.139 -0.103 RESID 19 (A): C 171.092 171.092 175.296 -4.204 RESID 19 (A): CA 48.551 48.551 51.218 -2.667 RESID 19 (A): CB 21.215 21.215 22.386 -1.171 RESID 19 (A): H 8.684 8.684 8.650 0.034 RESID 20 (F): N 113.856 113.856 120.490 -6.634 RESID 20 (F): HA 5.479 5.479 4.973 0.506 RESID 20 (F): C 169.797 169.797 172.997 -3.200 RESID 20 (F): CA 53.416 53.416 55.983 -2.567 RESID 20 (F): CB 39.770 39.770 42.050 -2.280 RESID 20 (F): H 8.827 8.827 9.034 -0.207 RESID 21 (E): N 122.295 122.295 119.993 2.302 RESID 21 (E): HA 4.908 4.908 5.188 -0.280 RESID 21 (E): C 172.052 172.052 174.834 -2.782 RESID 21 (E): CA 52.621 52.621 54.699 -2.078 RESID 21 (E): CB 28.960 28.960 32.422 -3.462 RESID 21 (E): H 7.853 7.853 9.225 -1.372 RESID 22 (Y): N 125.594 125.594 124.968 0.626 RESID 22 (Y): HA 4.738 4.738 4.817 -0.079 RESID 22 (Y): C 172.070 172.070 175.075 -3.005 RESID 22 (Y): CA 53.301 53.301 56.465 -3.163 RESID 22 (Y): CB 38.353 38.353 41.314 -2.961 RESID 22 (Y): H 8.847 8.847 9.111 -0.264 RESID 23 (N): N 127.898 127.898 127.613 0.285 RESID 23 (N): HA 4.039 4.039 4.119 -0.080 RESID 23 (N): C 172.679 172.679 174.948 -2.269 RESID 23 (N): CA 50.694 50.694 53.763 -3.069 RESID 23 (N): CB 34.179 34.179 37.202 -3.022 RESID 23 (N): H 8.991 8.991 9.334 -0.343 RESID 24 (G): N 103.320 103.320 103.747 -0.427 RESID 24 (G): C 170.925 170.925 174.247 -3.322 RESID 24 (G): CA 42.653 42.653 45.090 -2.437 RESID 24 (G): H 8.586 8.586 8.321 0.265 RESID 25 (Q): N 119.296 119.296 120.323 -1.027 RESID 25 (Q): HA 4.505 4.505 4.477 0.028 RESID 25 (Q): C 170.942 170.942 175.030 -4.088 RESID 25 (Q): CA 50.922 50.922 54.255 -3.333 RESID 25 (Q): CB 28.886 28.886 29.807 -0.921 RESID 25 (Q): H 7.625 7.625 7.989 -0.364 RESID 26 (L): N 124.194 124.194 124.840 -0.646 RESID 26 (L): HA 4.391 4.391 4.566 -0.175 RESID 26 (L): C 173.159 173.159 176.560 -3.401 RESID 26 (L): CA 51.717 51.717 54.580 -2.863 RESID 26 (L): CB 39.248 39.248 42.845 -3.597 RESID 26 (L): H 8.450 8.450 8.598 -0.148 RESID 27 (I): N 130.251 130.251 125.114 5.137 RESID 27 (I): HA 3.932 3.932 4.265 -0.333 RESID 27 (I): C 172.407 172.407 174.209 -1.802 RESID 27 (I): CA 57.041 57.041 58.760 -1.719 RESID 27 (I): CB 33.955 33.955 37.746 -3.791 RESID 27 (I): H 8.914 8.914 9.017 -0.103 RESID 28 (K): N 125.650 125.650 127.744 -2.094 RESID 28 (K): HA 4.057 4.057 4.496 -0.439 RESID 28 (K): C 173.952 173.952 175.878 -1.926 RESID 28 (K): CA 54.553 54.553 56.298 -1.745 RESID 28 (K): CB 30.004 30.004 33.019 -3.015 RESID 28 (K): H 8.231 8.231 8.446 -0.215 RESID 29 (I): N 125.802 125.802 120.515 5.287 RESID 29 (I): HA 4.176 4.176 4.470 -0.294 RESID 29 (I): C 173.075 173.075 174.075 -1.000 RESID 29 (I): CA 57.949 57.949 60.327 -2.378 RESID 29 (I): CB 35.222 35.222 39.865 -4.643 RESID 29 (I): H 8.082 8.082 8.886 -0.804 RESID 30 (L): N 128.750 128.750 123.739 5.011 RESID 30 (L): HA 4.259 4.259 5.024 -0.765 RESID 30 (L): CA 52.280 52.280 52.814 -0.534 RESID 30 (L): CB 39.323 39.323 44.914 -5.591 RESID 30 (L): H 8.980 8.980 8.368 0.612 RESID 31 (S): N 117.327 117.327 115.827 1.500 RESID 31 (S): HA 4.139 4.139 4.341 -0.202 RESID 31 (S): CA 58.966 58.966 60.856 -1.890 RESID 31 (S): CB 60.122 60.122 63.317 -3.195 RESID 31 (S): H 8.651 8.651 8.899 -0.248 RESID 32 (K): N 115.443 115.443 119.338 -3.895 RESID 32 (K): HA 4.219 4.219 4.138 0.081 RESID 32 (K): C 173.389 173.389 177.126 -3.737 RESID 32 (K): CA 55.003 55.003 58.234 -3.231 RESID 32 (K): CB 28.513 28.513 32.132 -3.619 RESID 32 (K): H 8.055 8.055 7.940 0.115 RESID 33 (N): N 118.614 118.614 115.527 3.087 RESID 33 (N): HA 4.907 4.907 4.846 0.061 RESID 33 (N): C 173.322 173.322 173.681 -0.359 RESID 33 (N): CA 49.679 49.679 54.065 -4.386 RESID 33 (N): CB 36.117 36.117 41.982 -5.865 RESID 33 (N): H 7.952 7.952 7.922 0.030 RESID 34 (I): N 119.203 119.203 120.730 -1.527 RESID 34 (I): HA 4.789 4.789 4.567 0.222 RESID 34 (I): C 172.867 172.867 174.463 -1.596 RESID 34 (I): CA 58.169 58.169 60.530 -2.361 RESID 34 (I): CB 37.310 37.310 39.587 -2.277 RESID 34 (I): H 7.425 7.425 7.623 -0.198 RESID 35 (V): N 128.698 128.698 127.990 0.708 RESID 35 (V): HA 4.346 4.346 4.383 -0.037 RESID 35 (V): C 172.386 172.386 174.214 -1.828 RESID 35 (V): CA 57.727 57.727 60.568 -2.841 RESID 35 (V): CB 32.986 32.986 35.011 -2.025 RESID 35 (V): H 9.546 9.546 9.085 0.461 RESID 36 (A): N 129.945 129.945 131.774 -1.829 RESID 36 (A): HA 4.573 4.573 4.638 -0.065 RESID 36 (A): C 174.036 174.036 176.833 -2.797 RESID 36 (A): CA 50.355 50.355 51.978 -1.623 RESID 36 (A): CB 16.239 16.239 19.462 -3.223 RESID 36 (A): H 8.742 8.742 8.509 0.233 RESID 37 (V): N 116.124 116.124 119.757 -3.633 RESID 37 (V): HA 4.558 4.558 4.521 0.037 RESID 37 (V): C 172.240 172.240 174.245 -2.005 RESID 37 (V): CA 57.153 57.153 59.871 -2.718 RESID 37 (V): CB 30.302 30.302 34.768 -4.466 RESID 37 (V): H 8.395 8.395 8.870 -0.475 RESID 38 (G): N 108.362 108.362 110.033 -1.671 RESID 38 (G): C 171.906 171.906 174.546 -2.640 RESID 38 (G): CA 43.561 43.561 45.574 -2.013 RESID 38 (G): H 8.191 8.191 7.873 0.318 RESID 39 (S): N 116.236 116.236 117.575 -1.339 RESID 39 (S): HA 4.274 4.274 4.140 0.134 RESID 39 (S): CA 58.288 58.288 62.072 -3.784 RESID 39 (S): CB 60.047 60.047 63.217 -3.170 RESID 39 (S): H 8.284 8.284 8.783 -0.499 RESID 40 (L): N 122.630 122.630 120.938 1.692 RESID 40 (L): HA 4.074 4.074 4.116 -0.042 RESID 40 (L): C 178.212 178.212 177.857 0.355 RESID 40 (L): CA 56.705 56.705 57.660 -0.955 RESID 40 (L): CB 39.994 39.994 41.928 -1.933 RESID 40 (L): H 8.456 8.456 8.209 0.247 RESID 41 (R): N 121.383 121.383 117.570 3.813 RESID 41 (R): HA 3.951 3.951 4.147 -0.196 RESID 41 (R): C 174.245 174.245 178.047 -3.802 RESID 41 (R): CA 56.250 56.250 58.224 -1.974 RESID 41 (R): CB 26.649 26.649 30.224 -3.575 RESID 41 (R): H 6.917 6.917 7.799 -0.882 RESID 42 (R): N 112.879 112.879 117.562 -4.683 RESID 42 (R): HA 3.627 3.627 4.250 -0.623 RESID 42 (R): C 170.006 170.006 175.618 -5.612 RESID 42 (R): CA 54.777 54.777 56.709 -1.932 RESID 42 (R): CB 27.544 27.544 31.034 -3.490 RESID 42 (R): H 6.954 6.954 7.614 -0.660 RESID 43 (E): N 112.553 112.553 114.560 -2.007 RESID 43 (E): HA 3.642 3.642 4.012 -0.370 RESID 43 (E): C 173.159 173.159 175.070 -1.911 RESID 43 (E): CA 54.323 54.323 57.174 -2.851 RESID 43 (E): CB 23.369 23.369 27.211 -3.842 RESID 43 (E): H 7.721 7.721 7.905 -0.184 RESID 44 (E): N 119.124 119.124 119.418 -0.294 RESID 44 (E): HA 4.121 4.121 4.366 -0.245 RESID 44 (E): C 172.115 172.115 177.361 -5.246 RESID 44 (E): CA 54.889 54.889 55.422 -0.533 RESID 44 (E): CB 26.202 26.202 31.185 -4.983 RESID 44 (E): H 7.264 7.264 7.926 -0.662 RESID 45 (K): N 115.473 115.473 119.710 -4.237 RESID 45 (K): HA 3.839 3.839 4.283 -0.444 RESID 45 (K): C 174.871 174.871 176.702 -1.831 RESID 45 (K): CA 57.154 57.154 57.597 -0.443 RESID 45 (K): CB 30.451 30.451 33.161 -2.710 RESID 45 (K): H 7.949 7.949 8.545 -0.596 RESID 46 (M): N 115.233 115.233 119.281 -4.048 RESID 46 (M): HA 5.105 5.105 4.872 0.233 RESID 46 (M): C 171.363 171.363 174.072 -2.709 RESID 46 (M): CA 49.675 49.675 55.090 -5.415 RESID 46 (M): CB 31.569 31.569 35.322 -3.753 RESID 46 (M): H 7.650 7.650 7.555 0.095 RESID 47 (L): N 120.733 120.733 123.623 -2.890 RESID 47 (L): HA 4.759 4.759 4.815 -0.056 RESID 47 (L): C 171.364 171.364 174.882 -3.518 RESID 47 (L): CA 49.498 49.498 53.904 -4.406 RESID 47 (L): CB 41.335 41.335 46.585 -5.250 RESID 47 (L): H 9.479 9.479 8.996 0.483 RESID 48 (N): N 123.092 123.092 118.509 4.583 RESID 48 (N): HA 4.530 4.530 4.710 -0.180 RESID 48 (N): C 171.112 171.112 173.781 -2.669 RESID 48 (N): CA 53.078 53.078 54.030 -0.952 RESID 48 (N): CB 35.744 35.744 40.873 -5.129 RESID 48 (N): H 10.097 10.097 8.969 1.128 RESID 49 (D): N 119.467 119.467 116.914 2.553 RESID 49 (D): HA 4.250 4.250 5.111 -0.861 RESID 49 (D): CA 48.890 48.890 52.333 -3.442 RESID 49 (D): CB 38.801 38.801 43.528 -4.726 RESID 49 (D): H 7.760 7.760 7.766 -0.006 RESID 50 (V): N 117.395 117.395 121.226 -3.831 RESID 50 (V): HA 4.072 4.072 4.317 -0.245 RESID 50 (V): C 170.089 170.089 174.925 -4.836 RESID 50 (V): CA 59.990 59.990 61.265 -1.275 RESID 50 (V): CB 30.451 30.451 32.537 -2.086 RESID 50 (V): H 7.772 7.772 8.556 -0.784 RESID 51 (D): N 126.344 126.344 128.644 -2.300 RESID 51 (D): HA 5.450 5.450 5.247 0.203 RESID 51 (D): CA 50.585 50.585 54.077 -3.492 RESID 51 (D): CB 40.739 40.739 43.552 -2.813 RESID 51 (D): H 8.604 8.604 8.388 0.216 RESID 52 (L): N 123.955 123.955 121.745 2.210 RESID 52 (L): HA 4.793 4.793 4.988 -0.195 RESID 52 (L): C 170.298 170.298 175.301 -5.003 RESID 52 (L): CA 50.698 50.698 54.781 -4.083 RESID 52 (L): CB 43.572 43.572 45.453 -1.881 RESID 52 (L): H 9.454 9.454 8.832 0.622 RESID 53 (L): N 125.210 125.210 123.638 1.572 RESID 53 (L): HA 4.799 4.799 4.828 -0.029 RESID 53 (L): CA 50.591 50.591 54.609 -4.018 RESID 53 (L): CB 42.901 42.901 43.295 -0.394 RESID 53 (L): H 9.083 9.083 8.920 0.163 RESID 54 (I): N 127.066 127.066 124.126 2.940 RESID 54 (I): HA 4.813 4.813 4.720 0.093 RESID 54 (I): C 172.261 172.261 175.248 -2.987 RESID 54 (I): CA 56.475 56.475 60.337 -3.862 RESID 54 (I): CB 37.012 37.012 38.458 -1.446 RESID 54 (I): H 9.297 9.297 9.180 0.117 RESID 55 (I): N 127.251 127.251 129.006 -1.755 RESID 55 (I): HA 4.679 4.679 4.509 0.170 RESID 55 (I): C 172.867 172.867 174.938 -2.071 RESID 55 (I): CA 55.457 55.457 60.582 -5.125 RESID 55 (I): CB 32.864 32.864 37.762 -4.898 RESID 55 (I): H 9.243 9.243 8.557 0.686 RESID 56 (V): N 129.261 129.261 126.166 3.095 RESID 56 (V): HA 4.294 4.294 4.525 -0.231 RESID 56 (V): CA 56.583 56.583 58.663 -2.080 RESID 56 (V): CB 30.675 30.675 34.237 -3.562 RESID 56 (V): H 9.175 9.175 8.652 0.523 RESID 57 (P): HA 4.345 4.345 4.409 -0.064 RESID 57 (P): C 173.728 173.728 176.021 -2.293 RESID 57 (P): CA 62.249 62.249 63.543 -1.294 RESID 57 (P): CB 30.015 30.015 32.082 -2.067 RESID 58 (E): N 113.921 113.921 117.556 -3.635 RESID 58 (E): HA 4.729 4.729 4.478 0.251 RESID 58 (E): C 173.180 173.180 175.888 -2.708 RESID 58 (E): CA 51.987 51.987 55.292 -3.305 RESID 58 (E): CB 29.787 29.787 32.622 -2.835 RESID 58 (E): H 6.736 6.736 7.741 -1.005 RESID 59 (K): N 126.244 126.244 125.334 0.910 RESID 59 (K): HA 3.840 3.840 3.911 -0.071 RESID 59 (K): C 176.304 176.304 177.804 -1.500 RESID 59 (K): CA 57.420 57.420 59.985 -2.565 RESID 59 (K): CB 29.558 29.558 32.491 -2.933 RESID 59 (K): H 8.921 8.921 8.739 0.182 RESID 60 (K): N 117.478 117.478 119.954 -2.476 RESID 60 (K): HA 4.180 4.180 3.858 0.322 RESID 60 (K): C 174.224 174.224 178.079 -3.855 RESID 60 (K): CA 55.838 55.838 58.920 -3.082 RESID 60 (K): CB 28.886 28.886 31.261 -2.375 RESID 60 (K): H 8.956 8.956 8.073 0.883 RESID 61 (L): N 115.179 115.179 117.892 -2.713 RESID 61 (L): HA 4.181 4.181 3.499 0.682 RESID 61 (L): C 175.686 175.686 179.175 -3.489 RESID 61 (L): CA 52.429 52.429 57.042 -4.613 RESID 61 (L): CB 39.397 39.397 41.231 -1.834 RESID 61 (L): H 7.313 7.313 7.606 -0.293 RESID 62 (L): N 119.327 119.327 119.437 -0.110 RESID 62 (L): HA 3.760 3.760 3.847 -0.087 RESID 62 (L): CA 56.715 56.715 58.082 -1.367 RESID 62 (L): CB 39.077 39.077 41.867 -2.790 RESID 62 (L): H 7.326 7.326 7.631 -0.305 RESID 63 (K): N 114.038 114.038 117.721 -3.683 RESID 63 (K): HA 3.924 3.924 4.060 -0.136 RESID 63 (K): C 172.679 172.679 179.033 -6.354 RESID 63 (K): CA 55.159 55.159 58.299 -3.140 RESID 63 (K): CB 28.886 28.886 32.175 -3.288 RESID 63 (K): H 8.123 8.123 7.705 0.418 RESID 64 (H): N 114.797 114.797 118.198 -3.401 RESID 64 (H): HA 4.466 4.466 4.387 0.079 RESID 64 (H): C 173.618 173.618 176.750 -3.132 RESID 64 (H): CA 53.573 53.573 57.636 -4.063 RESID 64 (H): CB 30.461 30.461 29.969 0.492 RESID 64 (H): H 7.601 7.601 7.748 -0.147 RESID 65 (V): N 118.174 118.174 115.111 3.063 RESID 65 (V): HA 2.901 2.901 3.304 -0.403 RESID 65 (V): C 173.605 173.605 176.223 -2.618 RESID 65 (V): CA 63.760 63.760 63.990 -0.230 RESID 65 (V): CB 28.195 28.195 30.709 -2.514 RESID 65 (V): H 6.850 6.850 7.035 -0.185 RESID 66 (L): N 114.018 114.018 120.064 -6.046 RESID 66 (L): HA 4.141 4.141 4.157 -0.016 RESID 66 (L): C 175.101 175.101 176.885 -1.784 RESID 66 (L): CA 55.851 55.851 57.983 -2.131 RESID 66 (L): CB 34.775 34.775 39.333 -4.558 RESID 66 (L): H 8.703 8.703 7.075 1.628 RESID 67 (P): HA 4.439 4.439 4.237 0.202 RESID 67 (P): C 173.863 173.863 176.999 -3.136 RESID 67 (P): CA 62.646 62.646 65.238 -2.592 RESID 67 (P): CB 28.880 28.880 31.990 -3.110 RESID 68 (N): N 111.480 111.480 113.557 -2.077 RESID 68 (N): HA 5.252 5.252 4.898 0.354 RESID 68 (N): CA 48.600 48.600 52.715 -4.115 RESID 68 (N): CB 38.353 38.353 41.182 -2.829 RESID 68 (N): H 7.011 7.011 7.892 -0.881 RESID 69 (I): N 122.641 122.641 122.934 -0.293 RESID 69 (I): HA 4.544 4.544 4.631 -0.087 RESID 69 (I): C 171.509 171.509 173.339 -1.830 RESID 69 (I): CA 57.205 57.205 59.784 -2.579 RESID 69 (I): CB 36.580 36.580 41.301 -4.721 RESID 69 (I): H 7.151 7.151 8.441 -1.290 RESID 70 (R): N 126.375 126.375 126.579 -0.204 RESID 70 (R): HA 4.755 4.755 4.027 0.728 RESID 70 (R): C 171.802 171.802 173.396 -1.594 RESID 70 (R): CA 50.857 50.857 53.689 -2.832 RESID 70 (R): CB 30.675 30.675 33.839 -3.164 RESID 70 (R): H 8.945 8.945 9.096 -0.151 RESID 71 (I): N 119.088 119.088 118.916 0.172 RESID 71 (I): HA 4.634 4.634 4.906 -0.272 RESID 71 (I): C 172.804 172.804 176.183 -3.379 RESID 71 (I): CA 57.418 57.418 59.204 -1.786 RESID 71 (I): CB 36.346 36.346 41.797 -5.451 RESID 71 (I): H 7.580 7.580 8.676 -1.096 RESID 72 (K): N 128.132 128.132 126.060 2.072 RESID 72 (K): HA 4.207 4.207 4.342 -0.135 RESID 72 (K): C 174.871 174.871 177.124 -2.253 RESID 72 (K): CA 54.932 54.932 55.614 -0.681 RESID 72 (K): CB 29.777 29.777 30.733 -0.956 RESID 72 (K): H 8.617 8.617 8.352 0.265 RESID 73 (G): N 113.270 113.270 112.122 1.148 RESID 73 (G): C 171.071 171.071 173.697 -2.626 RESID 73 (G): CA 43.606 43.606 45.617 -2.011 RESID 73 (G): H 8.858 8.858 8.696 0.162 RESID 74 (L): N 119.818 119.818 120.233 -0.415 RESID 74 (L): HA 4.930 4.930 4.650 0.280 RESID 74 (L): C 173.034 173.034 175.159 -2.125 RESID 74 (L): CA 51.310 51.310 53.904 -2.594 RESID 74 (L): CB 42.454 42.454 46.251 -3.797 RESID 74 (L): H 7.421 7.421 7.526 -0.105 RESID 75 (S): N 119.707 119.707 117.791 1.916 RESID 75 (S): HA 4.681 4.681 4.594 0.087 RESID 75 (S): C 170.361 170.361 173.600 -3.239 RESID 75 (S): CA 55.617 55.617 57.799 -2.182 RESID 75 (S): CB 61.050 61.050 63.661 -2.611 RESID 75 (S): H 8.965 8.965 8.527 0.438 RESID 76 (F): N 118.818 118.818 121.198 -2.380 RESID 76 (F): HA 5.705 5.705 5.888 -0.183 RESID 76 (F): C 170.716 170.716 174.949 -4.233 RESID 76 (F): CA 53.118 53.118 55.262 -2.144 RESID 76 (F): CB 40.217 40.217 42.074 -1.857 RESID 76 (F): H 8.069 8.069 7.820 0.249 RESID 77 (S): N 114.348 114.348 113.950 0.398 RESID 77 (S): HA 4.735 4.735 4.944 -0.209 RESID 77 (S): CA 53.572 53.572 57.407 -3.836 RESID 77 (S): CB 63.312 63.312 65.307 -1.995 RESID 77 (S): H 8.976 8.976 8.863 0.113 RESID 78 (V): N 124.421 124.421 124.948 -0.527 RESID 78 (V): HA 4.235 4.235 4.217 0.018 RESID 78 (V): C 173.326 173.326 175.080 -1.754 RESID 78 (V): CA 59.921 59.921 61.744 -1.823 RESID 78 (V): CB 30.004 30.004 33.026 -3.022 RESID 78 (V): H 8.941 8.941 8.645 0.296 RESID 79 (K): N 129.422 129.422 127.977 1.445 RESID 79 (K): HA 4.398 4.398 4.783 -0.385 RESID 79 (K): C 173.702 173.702 174.132 -0.430 RESID 79 (K): CA 54.028 54.028 54.347 -0.319 RESID 79 (K): CB 30.010 30.010 36.452 -6.442 RESID 79 (K): H 9.177 9.177 8.930 0.247 RESID 80 (V): N 116.181 116.181 120.258 -4.077 RESID 80 (V): HA 4.261 4.261 4.260 0.001 RESID 80 (V): CA 58.560 58.560 61.026 -2.466 RESID 80 (V): CB 32.060 32.060 34.696 -2.636 RESID 80 (V): H 7.542 7.542 8.347 -0.805 RESID 81 (C): N 126.647 126.647 128.510 -1.863 RESID 81 (C): HA 4.683 4.683 4.751 -0.068 RESID 81 (C): C 169.797 169.797 174.060 -4.263 RESID 81 (C): CA 56.513 56.513 57.289 -0.776 RESID 81 (C): CB 25.931 25.931 29.401 -3.470 RESID 81 (C): H 8.934 8.934 8.609 0.325 RESID 82 (G): N 117.876 117.876 114.891 2.985 RESID 82 (G): C 168.878 168.878 174.532 -5.654 RESID 82 (G): CA 41.560 41.560 46.459 -4.899 RESID 82 (G): H 8.044 8.044 8.437 -0.393 RESID 83 (E): N 116.633 116.633 120.554 -3.921 RESID 83 (E): HA 3.968 3.968 4.390 -0.422 RESID 83 (E): C 175.936 175.936 178.329 -2.393 RESID 83 (E): CA 56.749 56.749 57.154 -0.405 RESID 83 (E): CB 28.196 28.196 30.195 -1.999 RESID 83 (E): H 8.286 8.286 8.526 -0.240 RESID 84 (R): N 113.342 113.342 118.570 -5.228 RESID 84 (R): HA 4.848 4.848 4.418 0.430 RESID 84 (R): C 173.430 173.430 175.776 -2.346 RESID 84 (R): CA 51.314 51.314 55.915 -4.601 RESID 84 (R): CB 29.334 29.334 31.159 -1.825 RESID 84 (R): H 8.366 8.366 8.144 0.222 RESID 85 (K): N 119.067 119.067 119.756 -0.689 RESID 85 (K): HA 5.200 5.200 4.554 0.646 RESID 85 (K): C 172.031 172.031 175.321 -3.290 RESID 85 (K): CA 52.900 52.900 56.381 -3.481 RESID 85 (K): CB 32.729 32.729 34.440 -1.711 RESID 85 (K): H 6.794 6.794 7.860 -1.066 RESID 86 (C): N 127.355 127.355 119.620 7.735 RESID 86 (C): HA 4.926 4.926 4.664 0.262 RESID 86 (C): C 168.043 168.043 172.372 -4.329 RESID 86 (C): CA 53.124 53.124 56.864 -3.740 RESID 86 (C): CB 28.422 28.422 30.561 -2.139 RESID 86 (C): H 9.257 9.257 8.671 0.586 RESID 87 (V): N 125.351 125.351 125.591 -0.240 RESID 87 (V): HA 4.705 4.705 4.505 0.200 RESID 87 (V): C 171.864 171.864 173.518 -1.654 RESID 87 (V): CA 59.016 59.016 61.599 -2.583 RESID 87 (V): CB 31.144 31.144 34.761 -3.617 RESID 87 (V): H 8.627 8.627 8.788 -0.161 RESID 88 (L): N 127.342 127.342 125.841 1.501 RESID 88 (L): HA 5.324 5.324 5.097 0.227 RESID 88 (L): C 172.992 172.992 174.726 -1.734 RESID 88 (L): CA 50.172 50.172 53.330 -3.158 RESID 88 (L): CB 42.700 42.700 46.841 -4.141 RESID 88 (L): H 9.566 9.566 8.994 0.572 RESID 89 (F): N 119.585 119.585 120.148 -0.563 RESID 89 (F): HA 5.605 5.605 5.242 0.363 RESID 89 (F): C 174.224 174.224 175.547 -1.323 RESID 89 (F): CA 53.119 53.119 56.405 -3.286 RESID 89 (F): CB 37.031 37.031 42.214 -5.183 RESID 89 (F): H 8.928 8.928 8.614 0.314 RESID 90 (I): N 118.580 118.580 116.282 2.298 RESID 90 (I): HA 5.129 5.129 5.609 -0.480 RESID 90 (I): C 170.904 170.904 174.243 -3.339 RESID 90 (I): CA 56.296 56.296 59.843 -3.547 RESID 90 (I): CB 38.617 38.617 42.315 -3.698 RESID 90 (I): H 9.351 9.351 9.378 -0.027 RESID 91 (E): N 122.976 122.976 125.714 -2.738 RESID 91 (E): HA 5.160 5.160 5.190 -0.030 RESID 91 (E): C 172.867 172.867 174.645 -1.778 RESID 91 (E): CA 52.217 52.217 55.093 -2.876 RESID 91 (E): CB 27.975 27.975 34.239 -6.264 RESID 91 (E): H 8.149 8.149 9.563 -1.414 RESID 92 (W): N 126.743 126.743 124.058 2.685 RESID 92 (W): HA 4.850 4.850 5.166 -0.316 RESID 92 (W): C 172.240 172.240 175.193 -2.953 RESID 92 (W): CA 53.806 53.806 57.466 -3.660 RESID 92 (W): CB 28.662 28.662 31.753 -3.091 RESID 92 (W): H 9.313 9.313 8.580 0.733 RESID 93 (E): N 126.797 126.797 123.164 3.633 RESID 93 (E): HA 3.474 3.474 3.942 -0.468 RESID 93 (E): C 172.908 172.908 175.665 -2.757 RESID 93 (E): CA 54.477 54.477 57.345 -2.868 RESID 93 (E): CB 24.124 24.124 28.047 -3.923 RESID 93 (E): H 8.797 8.797 9.182 -0.385 RESID 94 (K): N 108.122 108.122 110.227 -2.105 RESID 94 (K): HA 3.698 3.698 3.910 -0.212 RESID 94 (K): C 172.637 172.637 176.132 -3.495 RESID 94 (K): CA 55.159 55.159 57.130 -1.971 RESID 94 (K): CB 26.840 26.840 30.468 -3.628 RESID 94 (K): H 8.537 8.537 8.417 0.120 RESID 95 (K): N 120.999 120.999 118.763 2.236 RESID 95 (K): HA 4.560 4.560 4.304 0.256 RESID 95 (K): C 171.572 171.572 174.490 -2.918 RESID 95 (K): CA 51.985 51.985 54.250 -2.265 RESID 95 (K): CB 32.730 32.730 34.618 -1.888 RESID 95 (K): H 7.820 7.820 7.603 0.217 RESID 96 (T): N 115.342 115.342 113.453 1.889 RESID 96 (T): HA 5.254 5.254 4.760 0.494 RESID 96 (T): C 171.518 171.518 172.642 -1.124 RESID 96 (T): CA 58.781 58.781 60.792 -2.011 RESID 96 (T): CB 67.391 67.391 71.163 -3.772 RESID 96 (T): H 7.781 7.781 7.796 -0.015 RESID 97 (Y): N 123.430 123.430 121.558 1.872 RESID 97 (Y): HA 4.760 4.760 4.718 0.042 RESID 97 (Y): C 170.444 170.444 174.207 -3.763 RESID 97 (Y): CA 53.354 53.354 56.278 -2.924 RESID 97 (Y): CB 39.756 39.756 41.086 -1.330 RESID 97 (Y): H 9.020 9.020 9.200 -0.180 RESID 98 (Q): N 122.635 122.635 119.870 2.765 RESID 98 (Q): HA 4.656 4.656 5.071 -0.415 RESID 98 (Q): C 169.901 169.901 174.100 -4.199 RESID 98 (Q): CA 52.894 52.894 55.365 -2.471 RESID 98 (Q): CB 27.974 27.974 31.582 -3.608 RESID 98 (Q): H 8.695 8.695 9.097 -0.402 RESID 99 (L): N 130.510 130.510 126.456 4.054 RESID 99 (L): HA 4.959 4.959 5.057 -0.098 RESID 99 (L): C 169.895 169.895 174.215 -4.320 RESID 99 (L): CA 50.180 50.180 53.440 -3.260 RESID 99 (L): CB 43.146 43.146 44.663 -1.517 RESID 99 (L): H 9.206 9.206 9.139 0.067 RESID 100 (D): N 129.093 129.093 127.881 1.212 RESID 100 (D): HA 5.105 5.105 4.732 0.373 RESID 100 (D): CA 49.501 49.501 53.692 -4.191 RESID 100 (D): CB 39.994 39.994 42.894 -2.900 RESID 100 (D): H 9.060 9.060 8.829 0.231 RESID 101 (L): N 119.756 119.756 120.747 -0.991 RESID 101 (L): HA 5.192 5.192 5.102 0.090 RESID 101 (L): C 171.718 171.718 174.066 -2.348 RESID 101 (L): CA 49.501 49.501 52.968 -3.467 RESID 101 (L): CB 42.006 42.006 44.734 -2.728 RESID 101 (L): H 8.536 8.536 7.924 0.612 RESID 102 (F): N 119.803 119.803 120.071 -0.268 RESID 102 (F): HA 5.324 5.324 4.990 0.334 RESID 102 (F): CA 52.215 52.215 55.647 -3.432 RESID 102 (F): CB 39.528 39.528 41.932 -2.404 RESID 102 (F): H 8.733 8.733 8.511 0.222 RESID 103 (T): N 107.681 107.681 117.092 -9.411 RESID 103 (T): HA 5.646 5.646 4.534 1.112 RESID 103 (T): C 172.052 172.052 174.144 -2.092 RESID 103 (T): CA 55.611 55.611 60.833 -5.222 RESID 103 (T): CB 69.217 69.217 68.917 0.300 RESID 103 (T): H 7.940 7.940 8.292 -0.352 RESID 104 (A): N 121.958 121.958 129.063 -7.105 RESID 104 (A): HA 4.573 4.573 4.979 -0.406 RESID 104 (A): C 172.992 172.992 175.140 -2.148 RESID 104 (A): CA 47.683 47.683 50.212 -2.529 RESID 104 (A): CB 20.951 20.951 22.749 -1.798 RESID 104 (A): H 8.651 8.651 9.144 -0.493 RESID 105 (L): N 120.296 120.296 119.712 0.584 RESID 105 (L): HA 4.934 4.934 5.034 -0.100 RESID 105 (L): C 172.031 172.031 178.920 -6.889 RESID 105 (L): CA 50.859 50.859 53.294 -2.436 RESID 105 (L): CB 40.201 40.201 43.147 -2.946 RESID 105 (L): H 8.351 8.351 8.406 -0.055 RESID 106 (A): N 124.152 124.152 123.656 0.496 RESID 106 (A): HA 3.827 3.827 3.981 -0.154 RESID 106 (A): C 178.338 178.338 178.892 -0.554 RESID 106 (A): CA 54.032 54.032 55.503 -1.471 RESID 106 (A): CB 15.507 15.507 18.511 -3.004 RESID 106 (A): H 8.068 8.068 8.439 -0.371 RESID 107 (E): N 115.897 115.897 114.427 1.470 RESID 107 (E): HA 4.261 4.261 4.040 0.221 RESID 107 (E): C 174.892 174.892 176.629 -1.737 RESID 107 (E): CA 56.292 56.292 57.859 -1.567 RESID 107 (E): CB 26.159 26.159 28.818 -2.659 RESID 107 (E): H 9.664 9.664 8.841 0.823 RESID 108 (E): N 115.684 115.684 118.483 -2.799 RESID 108 (E): HA 4.512 4.512 4.298 0.214 RESID 108 (E): CA 52.671 52.671 55.685 -3.014 RESID 108 (E): CB 27.747 27.747 29.092 -1.345 RESID 108 (E): H 7.632 7.632 7.775 -0.143 RESID 109 (K): N 119.324 119.324 121.946 -2.622 RESID 109 (K): HA 3.843 3.843 4.239 -0.396 RESID 109 (K): C 169.839 169.839 176.015 -6.176 RESID 109 (K): CA 60.592 60.592 61.875 -1.283 RESID 109 (K): CB 28.655 28.655 31.103 -2.448 RESID 109 (K): H 7.552 7.552 7.318 0.234 RESID 110 (P): HA 3.925 3.925 4.442 -0.517 RESID 110 (P): C 174.285 174.285 179.253 -4.968 RESID 110 (P): CA 63.998 63.998 65.767 -1.769 RESID 110 (P): CB 27.747 27.747 31.427 -3.680 RESID 111 (Y): N 114.378 114.378 118.493 -4.115 RESID 111 (Y): HA 3.830 3.830 4.328 -0.498 RESID 111 (Y): C 176.584 176.584 177.972 -1.388 RESID 111 (Y): CA 56.745 56.745 60.220 -3.475 RESID 111 (Y): CB 33.638 33.638 36.991 -3.353 RESID 111 (Y): H 6.388 6.388 8.389 -2.001 RESID 112 (A): N 124.190 124.190 122.263 1.927 RESID 112 (A): HA 3.899 3.899 4.129 -0.230 RESID 112 (A): C 176.208 176.208 179.731 -3.523 RESID 112 (A): CA 52.667 52.667 55.321 -2.654 RESID 112 (A): CB 16.420 16.420 18.374 -1.954 RESID 112 (A): H 8.620 8.620 7.816 0.804 RESID 113 (I): N 118.663 118.663 119.071 -0.408 RESID 113 (I): HA 3.326 3.326 3.882 -0.556 RESID 113 (I): C 175.477 175.477 178.181 -2.704 RESID 113 (I): CA 64.221 64.221 63.808 0.413 RESID 113 (I): CB 35.664 35.664 36.848 -1.184 RESID 113 (I): H 8.640 8.640 8.039 0.601 RESID 114 (F): N 121.946 121.946 119.950 1.996 RESID 114 (F): HA 4.550 4.550 4.201 0.349 RESID 114 (F): C 175.372 175.372 177.710 -2.338 RESID 114 (F): CA 59.451 59.451 61.037 -1.586 RESID 114 (F): CB 37.723 37.723 38.720 -0.997 RESID 114 (F): H 7.777 7.777 8.338 -0.561 RESID 115 (H): N 118.270 118.270 119.216 -0.946 RESID 115 (H): HA 3.920 3.920 3.922 -0.002 RESID 115 (H): C 174.328 174.328 176.977 -2.649 RESID 115 (H): CA 57.425 57.425 59.455 -2.030 RESID 115 (H): CB 30.010 30.010 30.284 -0.274 RESID 115 (H): H 8.276 8.276 7.984 0.292 RESID 116 (F): N 109.884 109.884 114.666 -4.782 RESID 116 (F): HA 4.440 4.440 4.491 -0.051 RESID 116 (F): C 174.850 174.850 176.547 -1.697 RESID 116 (F): CA 57.199 57.199 59.774 -2.575 RESID 116 (F): CB 34.997 34.997 38.354 -3.357 RESID 116 (F): H 8.614 8.614 8.338 0.276 RESID 117 (T): N 116.995 116.995 115.406 1.589 RESID 117 (T): HA 4.309 4.309 4.021 0.288 RESID 117 (T): CA 64.224 64.224 66.037 -1.813 RESID 117 (T): CB 65.341 65.341 69.007 -3.667 RESID 117 (T): H 7.623 7.623 7.717 -0.094 RESID 118 (G): N 106.807 106.807 106.845 -0.038 RESID 118 (G): C 167.625 167.625 171.610 -3.985 RESID 118 (G): CA 41.569 41.569 45.063 -3.494 RESID 118 (G): H 6.897 6.897 8.096 -1.199 RESID 119 (P): HA 4.668 4.668 4.553 0.115 RESID 119 (P): C 174.690 174.690 176.334 -1.644 RESID 119 (P): CA 60.373 60.373 62.449 -2.076 RESID 119 (P): CB 32.051 32.051 32.194 -0.143 RESID 120 (V): N 122.263 122.263 126.748 -4.485 RESID 120 (V): HA 3.025 3.025 3.378 -0.353 RESID 120 (V): C 174.670 174.670 177.313 -2.643 RESID 120 (V): CA 64.901 64.901 65.150 -0.249 RESID 120 (V): CB 28.422 28.422 32.003 -3.581 RESID 120 (V): H 9.418 9.418 8.542 0.876 RESID 121 (S): N 113.164 113.164 114.664 -1.500 RESID 121 (S): HA 3.815 3.815 4.049 -0.234 RESID 121 (S): CA 58.791 58.791 61.793 -3.002 RESID 121 (S): CB 58.548 58.548 62.367 -3.819 RESID 121 (S): H 8.380 8.380 8.300 0.080 RESID 122 (Y): N 124.525 124.525 122.396 2.129 RESID 122 (Y): HA 4.177 4.177 4.091 0.086 RESID 122 (Y): C 173.262 173.262 177.064 -3.802 RESID 122 (Y): CA 56.524 56.524 61.372 -4.848 RESID 122 (Y): CB 36.811 36.811 38.142 -1.331 RESID 122 (Y): H 6.441 6.441 7.657 -1.216 RESID 123 (L): N 117.017 117.017 118.853 -1.836 RESID 123 (L): HA 3.506 3.506 3.695 -0.189 RESID 123 (L): C 176.772 176.772 178.803 -2.031 RESID 123 (L): CA 54.702 54.702 57.615 -2.913 RESID 123 (L): CB 37.952 37.952 41.209 -3.257 RESID 123 (L): H 7.416 7.416 7.373 0.043 RESID 124 (I): N 117.820 117.820 118.997 -1.177 RESID 124 (I): HA 3.502 3.502 3.571 -0.069 RESID 124 (I): C 175.957 175.957 178.402 -2.445 RESID 124 (I): CA 62.871 62.871 63.603 -0.732 RESID 124 (I): CB 35.225 35.225 36.037 -0.812 RESID 124 (I): H 8.440 8.440 7.778 0.662 RESID 125 (R): N 120.740 120.740 120.332 0.408 RESID 125 (R): HA 4.103 4.103 3.940 0.163 RESID 125 (R): C 176.813 176.813 178.661 -1.848 RESID 125 (R): CA 56.973 56.973 58.632 -1.659 RESID 125 (R): CB 27.288 27.288 29.475 -2.187 RESID 125 (R): H 7.086 7.086 7.662 -0.576 RESID 126 (I): N 122.126 122.126 120.021 2.105 RESID 126 (I): HA 3.413 3.413 3.146 0.267 RESID 126 (I): C 171.718 171.718 177.722 -6.004 RESID 126 (I): CA 59.917 59.917 63.745 -3.828 RESID 126 (I): CB 33.627 33.627 37.339 -3.712 RESID 126 (I): H 7.811 7.811 7.555 0.256 RESID 127 (R): N 119.063 119.063 120.854 -1.791 RESID 127 (R): HA 3.913 3.913 3.886 0.027 RESID 127 (R): C 177.001 177.001 178.479 -1.478 RESID 127 (R): CA 57.659 57.659 59.748 -2.089 RESID 127 (R): CB 27.521 27.521 29.817 -2.296 RESID 127 (R): H 8.807 8.807 8.389 0.418 RESID 128 (A): N 122.268 122.268 120.575 1.693 RESID 128 (A): HA 4.182 4.182 4.149 0.033 RESID 128 (A): C 177.502 177.502 179.521 -2.019 RESID 128 (A): CA 52.443 52.443 54.850 -2.407 RESID 128 (A): CB 15.059 15.059 18.013 -2.954 RESID 128 (A): H 7.987 7.987 7.953 0.034 RESID 129 (A): N 121.273 121.273 121.936 -0.663 RESID 129 (A): HA 4.265 4.265 4.102 0.163 RESID 129 (A): C 178.735 178.735 179.844 -1.109 RESID 129 (A): CA 52.226 52.226 54.932 -2.706 RESID 129 (A): CB 15.512 15.512 18.357 -2.845 RESID 129 (A): H 7.528 7.528 7.611 -0.083 RESID 130 (L): N 118.557 118.557 118.899 -0.342 RESID 130 (L): HA 4.205 4.205 3.991 0.214 RESID 130 (L): C 177.106 177.106 179.435 -2.329 RESID 130 (L): CA 54.709 54.709 58.138 -3.429 RESID 130 (L): CB 38.618 38.618 41.666 -3.047 RESID 130 (L): H 8.388 8.388 8.646 -0.258 RESID 131 (K): N 121.673 121.673 120.234 1.439 RESID 131 (K): HA 4.271 4.271 4.045 0.226 RESID 131 (K): C 177.440 177.440 179.067 -1.627 RESID 131 (K): CA 56.753 56.753 59.239 -2.486 RESID 131 (K): CB 29.557 29.557 32.039 -2.482 RESID 131 (K): H 8.325 8.325 8.309 0.016 RESID 132 (K): N 117.933 117.933 118.507 -0.574 RESID 132 (K): HA 4.158 4.158 4.153 0.005 RESID 132 (K): C 174.642 174.642 178.041 -3.399 RESID 132 (K): CA 56.065 56.065 58.456 -2.391 RESID 132 (K): CB 29.557 29.557 32.015 -2.458 RESID 132 (K): H 7.342 7.342 7.803 -0.461 RESID 133 (K): N 116.405 116.405 115.262 1.143 RESID 133 (K): HA 4.417 4.417 4.383 0.034 RESID 133 (K): C 171.781 171.781 176.515 -4.734 RESID 133 (K): CA 52.443 52.443 55.796 -3.353 RESID 133 (K): CB 30.465 30.465 31.911 -1.446 RESID 133 (K): H 7.373 7.373 7.703 -0.330 RESID 134 (N): N 112.355 112.355 116.363 -4.008 RESID 134 (N): HA 4.339 4.339 4.362 -0.023 RESID 134 (N): C 171.133 171.133 173.145 -2.012 RESID 134 (N): CA 51.993 51.993 54.011 -2.018 RESID 134 (N): CB 34.091 34.091 36.937 -2.846 RESID 134 (N): H 7.969 7.969 7.944 0.025 RESID 135 (Y): N 114.995 114.995 117.583 -2.588 RESID 135 (Y): HA 5.705 5.705 5.152 0.553 RESID 135 (Y): C 173.556 173.556 174.521 -0.965 RESID 135 (Y): CA 53.351 53.351 56.935 -3.584 RESID 135 (Y): CB 39.756 39.756 43.051 -3.295 RESID 135 (Y): H 7.748 7.748 8.584 -0.836 RESID 136 (K): N 121.899 121.899 121.582 0.317 RESID 136 (K): HA 4.636 4.636 4.830 -0.194 RESID 136 (K): C 170.632 170.632 174.960 -4.328 RESID 136 (K): CA 52.452 52.452 54.946 -2.494 RESID 136 (K): CB 33.182 33.182 35.245 -2.063 RESID 136 (K): H 9.319 9.319 8.690 0.629 RESID 137 (L): N 126.698 126.698 127.709 -1.011 RESID 137 (L): HA 5.372 5.372 4.714 0.658 RESID 137 (L): C 172.679 172.679 175.727 -3.048 RESID 137 (L): CA 50.631 50.631 54.804 -4.173 RESID 137 (L): CB 44.069 44.069 43.592 0.477 RESID 137 (L): H 8.856 8.856 8.898 -0.042 RESID 138 (N): N 125.299 125.299 122.610 2.689 RESID 138 (N): HA 4.750 4.750 4.967 -0.217 RESID 138 (N): C 172.198 172.198 175.368 -3.170 RESID 138 (N): CA 49.727 49.727 52.950 -3.224 RESID 138 (N): CB 35.446 35.446 42.335 -6.889 RESID 138 (N): H 8.856 8.856 8.536 0.320 RESID 139 (Q): N 116.462 116.462 119.445 -2.983 RESID 139 (Q): HA 3.538 3.538 4.167 -0.629 RESID 139 (Q): C 171.363 171.363 176.264 -4.901 RESID 139 (Q): CA 54.480 54.480 58.576 -4.096 RESID 139 (Q): CB 23.668 23.668 28.305 -4.637 RESID 139 (Q): H 9.317 9.317 8.894 0.423 RESID 140 (Y): N 120.138 120.138 112.107 8.031 RESID 140 (Y): HA 4.507 4.507 4.430 0.077 RESID 140 (Y): CA 54.480 54.480 57.564 -3.084 RESID 140 (Y): CB 35.452 35.452 39.346 -3.894 RESID 140 (Y): H 8.590 8.590 7.569 1.021 RESID 141 (G): N 105.529 105.529 104.454 1.075 RESID 141 (G): C 165.370 165.370 171.862 -6.492 RESID 141 (G): CA 41.566 41.566 45.161 -3.595 RESID 141 (G): H 7.236 7.236 7.562 -0.326 RESID 142 (L): N 119.237 119.237 120.315 -1.078 RESID 142 (L): HA 4.947 4.947 5.117 -0.170 RESID 142 (L): C 169.860 169.860 175.035 -5.175 RESID 142 (L): CA 50.180 50.180 52.900 -2.720 RESID 142 (L): CB 42.700 42.700 44.652 -1.952 RESID 142 (L): H 7.516 7.516 8.687 -1.171 RESID 143 (F): N 122.506 122.506 124.590 -2.084 RESID 143 (F): HA 5.096 5.096 4.993 0.103 RESID 143 (F): C 172.470 172.470 175.174 -2.704 RESID 143 (F): CA 53.571 53.571 56.847 -3.276 RESID 143 (F): CB 40.430 40.430 39.640 0.790 RESID 143 (F): H 9.403 9.403 9.557 -0.154 RESID 144 (K): N 122.899 122.899 125.367 -2.468 RESID 144 (K): HA 4.683 4.683 4.156 0.527 RESID 144 (K): C 174.224 174.224 176.312 -2.088 RESID 144 (K): CA 52.670 52.670 54.398 -1.728 RESID 144 (K): CB 31.598 31.598 32.455 -0.857 RESID 144 (K): H 8.931 8.931 8.923 0.008 RESID 145 (N): N 126.562 126.562 125.773 0.789 RESID 145 (N): HA 4.250 4.250 4.328 -0.078 RESID 145 (N): CA 53.223 53.223 54.375 -1.152 RESID 145 (N): CB 34.577 34.577 37.627 -3.050 RESID 145 (N): H 9.225 9.225 8.654 0.571 RESID 146 (Q): N 112.109 112.109 109.919 2.190 RESID 146 (Q): HA 3.990 3.990 3.909 0.081 RESID 146 (Q): CA 54.316 54.316 57.730 -3.414 RESID 146 (Q): CB 25.019 25.019 27.332 -2.313 RESID 146 (Q): H 8.869 8.869 8.798 0.071 RESID 147 (T): N 116.974 116.974 117.017 -0.043 RESID 147 (T): HA 4.560 4.560 4.389 0.171 RESID 147 (T): C 170.444 170.444 173.327 -2.883 RESID 147 (T): CA 59.235 59.235 61.805 -2.570 RESID 147 (T): CB 68.081 68.081 69.523 -1.442 RESID 147 (T): H 8.018 8.018 7.684 0.334 RESID 148 (L): N 130.060 130.060 130.809 -0.749 RESID 148 (L): HA 3.652 3.652 4.340 -0.688 RESID 148 (L): C 173.952 173.952 175.606 -1.654 RESID 148 (L): CA 53.120 53.120 55.123 -2.003 RESID 148 (L): CB 39.982 39.982 42.555 -2.573 RESID 148 (L): H 8.717 8.717 8.856 -0.139 RESID 149 (V): N 130.244 130.244 128.308 1.936 RESID 149 (V): HA 4.222 4.222 4.594 -0.372 RESID 149 (V): C 172.094 172.094 174.083 -1.989 RESID 149 (V): CA 56.970 56.970 58.837 -1.867 RESID 149 (V): CB 29.780 29.780 34.871 -5.091 RESID 149 (V): H 9.015 9.015 9.094 -0.079 RESID 150 (P): HA 4.534 4.534 4.467 0.067 RESID 150 (P): C 173.323 173.323 175.757 -2.434 RESID 150 (P): CA 59.697 59.697 62.363 -2.666 RESID 150 (P): CB 27.064 27.064 32.412 -5.348 RESID 151 (L): N 123.695 123.695 115.670 8.025 RESID 151 (L): HA 4.395 4.395 4.795 -0.400 RESID 151 (L): C 174.892 174.892 176.587 -1.695 RESID 151 (L): CA 51.545 51.545 53.494 -1.949 RESID 151 (L): CB 42.476 42.476 41.964 0.512 RESID 151 (L): H 7.941 7.941 8.254 -0.313 RESID 152 (K): N 126.881 126.881 122.868 4.013 RESID 152 (K): HA 4.505 4.505 4.444 0.061 RESID 152 (K): C 172.261 172.261 175.256 -2.995 RESID 152 (K): CA 52.335 52.335 56.236 -3.901 RESID 152 (K): CB 27.594 27.594 32.153 -4.559 RESID 152 (K): H 9.306 9.306 8.708 0.598 RESID 153 (I): N 114.198 114.198 115.990 -1.792 RESID 153 (I): HA 4.584 4.584 4.415 0.169 RESID 153 (I): C 173.075 173.075 173.808 -0.733 RESID 153 (I): CA 56.304 56.304 59.396 -3.092 RESID 153 (I): CB 39.979 39.979 40.879 -0.900 RESID 153 (I): H 7.154 7.154 7.574 -0.420 RESID 154 (T): N 111.055 111.055 112.513 -1.458 RESID 154 (T): HA 4.539 4.539 4.514 0.025 RESID 154 (T): CA 59.704 59.704 61.655 -1.951 RESID 154 (T): CB 68.529 68.529 69.701 -1.172 RESID 154 (T): H 9.370 9.370 8.338 1.032 RESID 155 (T): N 111.163 111.163 116.849 -5.686 RESID 155 (T): HA 4.899 4.899 4.539 0.360 RESID 155 (T): C 172.081 172.081 174.959 -2.878 RESID 155 (T): CA 56.519 56.519 60.956 -4.438 RESID 155 (T): CB 70.667 70.667 70.563 0.104 RESID 155 (T): H 7.692 7.692 7.655 0.037 RESID 156 (E): N 123.371 123.371 124.344 -0.973 RESID 156 (E): HA 3.758 3.758 3.856 -0.098 RESID 156 (E): CA 56.758 56.758 60.763 -4.005 RESID 156 (E): CB 26.873 26.873 29.084 -2.211 RESID 156 (E): H 9.411 9.411 9.016 0.395 RESID 157 (K): N 119.344 119.344 119.145 0.199 RESID 157 (K): HA 3.791 3.791 3.825 -0.034 RESID 157 (K): C 175.957 175.957 179.039 -3.082 RESID 157 (K): CA 57.879 57.879 59.164 -1.285 RESID 157 (K): CB 29.768 29.768 31.703 -1.935 RESID 157 (K): H 8.238 8.238 8.158 0.080 RESID 158 (E): N 117.820 117.820 119.452 -1.632 RESID 158 (E): HA 3.849 3.849 4.104 -0.255 RESID 158 (E): C 176.131 176.131 178.892 -2.761 RESID 158 (E): CA 56.296 56.296 59.375 -3.079 RESID 158 (E): CB 27.519 27.519 28.966 -1.447 RESID 158 (E): H 7.581 7.581 8.125 -0.544 RESID 159 (L): N 120.044 120.044 121.157 -1.113 RESID 159 (L): HA 3.637 3.637 4.010 -0.373 RESID 159 (L): C 173.681 173.681 178.428 -4.747 RESID 159 (L): CA 55.843 55.843 58.233 -2.389 RESID 159 (L): CB 38.381 38.381 41.807 -3.426 RESID 159 (L): H 7.576 7.576 8.053 -0.477 RESID 160 (I): N 117.708 117.708 116.869 0.839 RESID 160 (I): HA 3.182 3.182 3.510 -0.328 RESID 160 (I): C 174.328 174.328 177.809 -3.481 RESID 160 (I): CA 62.868 62.868 65.104 -2.236 RESID 160 (I): CB 35.893 35.893 37.154 -1.261 RESID 160 (I): H 7.823 7.823 8.371 -0.548 RESID 161 (K): N 117.822 117.822 120.074 -2.252 RESID 161 (K): HA 4.214 4.214 4.072 0.142 RESID 161 (K): C 178.212 178.212 179.317 -1.105 RESID 161 (K): CA 56.516 56.516 58.501 -1.985 RESID 161 (K): CB 29.333 29.333 31.728 -2.395 RESID 161 (K): H 7.435 7.435 8.380 -0.945 RESID 162 (E): N 121.391 121.391 119.671 1.720 RESID 162 (E): HA 3.960 3.960 4.060 -0.100 RESID 162 (E): C 175.978 175.978 178.436 -2.458 RESID 162 (E): CA 55.832 55.832 58.539 -2.707 RESID 162 (E): CB 26.156 26.156 29.327 -3.171 RESID 162 (E): H 8.255 8.255 7.879 0.376 RESID 163 (L): N 116.062 116.062 116.500 -0.438 RESID 163 (L): HA 3.949 3.949 4.088 -0.139 RESID 163 (L): CA 52.671 52.671 55.747 -3.076 RESID 163 (L): CB 39.530 39.530 42.757 -3.227 RESID 163 (L): H 7.833 7.833 8.083 -0.250 RESID 164 (G): N 104.226 104.226 104.803 -0.577 RESID 164 (G): C 171.697 171.697 173.895 -2.198 RESID 164 (G): CA 42.242 42.242 44.463 -2.221 RESID 164 (G): H 7.620 7.620 7.627 -0.007 RESID 165 (F): N 118.516 118.516 118.818 -0.302 RESID 165 (F): HA 4.862 4.862 4.850 0.012 RESID 165 (F): C 171.843 171.843 174.420 -2.577 RESID 165 (F): CA 53.361 53.361 55.818 -2.457 RESID 165 (F): CB 38.621 38.621 41.825 -3.204 RESID 165 (F): H 7.333 7.333 8.199 -0.866 RESID 166 (T): N 116.657 116.657 112.821 3.836 RESID 166 (T): HA 4.138 4.138 4.458 -0.320 RESID 166 (T): C 171.739 171.739 173.546 -1.807 RESID 166 (T): CA 60.154 60.154 61.256 -1.102 RESID 166 (T): CB 67.148 67.148 70.557 -3.409 RESID 166 (T): H 8.514 8.514 8.614 -0.100 RESID 167 (Y): N 127.611 127.611 123.903 3.708 RESID 167 (Y): HA 4.040 4.040 4.592 -0.552 RESID 167 (Y): CA 58.110 58.110 58.387 -0.277 RESID 167 (Y): CB 35.312 35.312 38.940 -3.628 RESID 167 (Y): H 8.995 8.995 8.592 0.403 RESID 168 (R): N 126.847 126.847 126.184 0.663 RESID 168 (R): HA 4.472 4.472 4.432 0.040 RESID 168 (R): C 172.971 172.971 174.673 -1.702 RESID 168 (R): CA 49.948 49.948 53.971 -4.023 RESID 168 (R): CB 30.236 30.236 32.204 -1.968 RESID 168 (R): H 7.205 7.205 8.405 -1.200 RESID 169 (I): N 120.147 120.147 119.523 0.624 RESID 169 (I): HA 4.126 4.126 4.372 -0.246 RESID 169 (I): C 172.031 172.031 175.283 -3.252 RESID 169 (I): CA 58.334 58.334 57.964 0.370 RESID 169 (I): CB 32.957 32.957 38.219 -5.262 RESID 169 (I): H 8.351 8.351 8.089 0.262 RESID 170 (P): HA 3.361 3.361 4.109 -0.748 RESID 170 (P): C 174.623 174.623 178.336 -3.713 RESID 170 (P): CA 64.454 64.454 64.924 -0.470 RESID 170 (P): CB 29.329 29.329 31.458 -2.129 RESID 171 (K): N 113.088 113.088 118.871 -5.783 RESID 171 (K): HA 4.295 4.295 4.073 0.222 RESID 171 (K): C 173.347 173.347 177.847 -4.500 RESID 171 (K): CA 55.167 55.167 59.488 -4.321 RESID 171 (K): CB 30.010 30.010 31.789 -1.779 RESID 171 (K): H 8.334 8.334 8.328 0.006 RESID 172 (K): N 116.602 116.602 116.532 0.070 RESID 172 (K): HA 4.320 4.320 4.325 -0.005 RESID 172 (K): C 172.867 172.867 175.764 -2.897 RESID 172 (K): CA 51.763 51.763 54.539 -2.776 RESID 172 (K): CB 30.010 30.010 32.405 -2.395 RESID 172 (K): H 7.806 7.806 7.466 0.340 RESID 173 (R): N 121.494 121.494 117.749 3.745 RESID 173 (R): HA 3.404 3.404 3.858 -0.454 RESID 173 (R): C 170.089 170.089 175.476 -5.387 RESID 173 (R): CA 54.713 54.713 56.418 -1.705 RESID 173 (R): CB 26.837 26.837 29.137 -2.300 RESID 173 (R): H 6.852 6.852 7.533 -0.681 N HA C CA CB H RESID 3 (T): 1.309 0.077 -2.621 -1.532 -2.929 0.340 RESID 4 (L): -1.491 -0.170 -2.953 -2.393 -3.609 -0.832 RESID 5 (I): -3.139 0.017 -1.897 -2.412 -2.459 -0.373 RESID 6 (Q): 1.110 0.020 -2.190 -3.303 -1.651 -0.533 RESID 7 (G): -0.657 ----- -4.007 -2.419 ----- 0.053 RESID 8 (K): -2.259 -0.307 -1.637 -1.026 -2.257 0.268 RESID 9 (K): 0.492 -0.086 -2.023 -2.373 -2.844 -0.079 RESID 10 (I): 4.303 -1.076 -2.576 -2.342 -3.333 -0.522 RESID 11 (V): -2.138 -0.317 -3.318 -1.950 -2.757 -0.419 RESID 12 (N): -1.776 0.054 ----- -2.882 -2.827 -0.355 RESID 13 (H): 0.378 -0.107 -2.826 -2.680 -0.694 0.027 RESID 14 (L): -3.551 -0.123 -2.917 -3.629 -2.324 -0.321 RESID 15 (R): -2.444 -0.323 -5.030 -0.900 -2.195 -0.544 RESID 16 (S): -7.020 0.474 -2.301 -5.979 -1.550 -0.895 RESID 17 (R): 3.454 -0.029 0.894 -0.983 -1.143 0.253 RESID 18 (L): 0.338 0.572 -1.705 -2.620 -1.284 1.447 RESID 19 (A): -0.414 -0.103 -4.204 -2.667 -1.171 0.034 RESID 20 (F): -6.634 0.506 -3.200 -2.567 -2.280 -0.207 RESID 21 (E): 2.302 -0.280 -2.782 -2.078 -3.462 -1.372 RESID 22 (Y): 0.626 -0.079 -3.005 -3.163 -2.961 -0.264 RESID 23 (N): 0.285 -0.080 -2.269 -3.069 -3.022 -0.343 RESID 24 (G): -0.427 ----- -3.322 -2.437 ----- 0.265 RESID 25 (Q): -1.027 0.028 -4.088 -3.333 -0.921 -0.364 RESID 26 (L): -0.646 -0.175 -3.401 -2.863 -3.597 -0.148 RESID 27 (I): 5.137 -0.333 -1.802 -1.719 -3.791 -0.103 RESID 28 (K): -2.094 -0.439 -1.926 -1.745 -3.015 -0.215 RESID 29 (I): 5.287 -0.294 -1.000 -2.378 -4.643 -0.804 RESID 30 (L): 5.011 -0.765 ----- -0.534 -5.591 0.612 RESID 31 (S): 1.500 -0.202 ----- -1.890 -3.195 -0.248 RESID 32 (K): -3.895 0.081 -3.737 -3.231 -3.619 0.115 RESID 33 (N): 3.087 0.061 -0.359 -4.386 -5.865 0.030 RESID 34 (I): -1.527 0.222 -1.596 -2.361 -2.277 -0.198 RESID 35 (V): 0.708 -0.037 -1.828 -2.841 -2.025 0.461 RESID 36 (A): -1.829 -0.065 -2.797 -1.623 -3.223 0.233 RESID 37 (V): -3.633 0.037 -2.005 -2.718 -4.466 -0.475 RESID 38 (G): -1.671 ----- -2.640 -2.013 ----- 0.318 RESID 39 (S): -1.339 0.134 ----- -3.784 -3.170 -0.499 RESID 40 (L): 1.692 -0.042 0.355 -0.955 -1.933 0.247 RESID 41 (R): 3.813 -0.196 -3.802 -1.974 -3.575 -0.882 RESID 42 (R): -4.683 -0.623 -5.612 -1.932 -3.490 -0.660 RESID 43 (E): -2.007 -0.370 -1.911 -2.851 -3.842 -0.184 RESID 44 (E): -0.294 -0.245 -5.246 -0.533 -4.983 -0.662 RESID 45 (K): -4.237 -0.444 -1.831 -0.443 -2.710 -0.596 RESID 46 (M): -4.048 0.233 -2.709 -5.415 -3.753 0.095 RESID 47 (L): -2.890 -0.056 -3.518 -4.406 -5.250 0.483 RESID 48 (N): 4.583 -0.180 -2.669 -0.952 -5.129 1.128 RESID 49 (D): 2.553 -0.861 ----- -3.442 -4.726 -0.006 RESID 50 (V): -3.831 -0.245 -4.836 -1.275 -2.086 -0.784 RESID 51 (D): -2.300 0.203 ----- -3.492 -2.813 0.216 RESID 52 (L): 2.210 -0.195 -5.003 -4.083 -1.881 0.622 RESID 53 (L): 1.572 -0.029 ----- -4.018 -0.394 0.163 RESID 54 (I): 2.940 0.093 -2.987 -3.862 -1.446 0.117 RESID 55 (I): -1.755 0.170 -2.071 -5.125 -4.898 0.686 RESID 56 (V): 3.095 -0.231 ----- -2.080 -3.562 0.523 RESID 57 (P): ----- -0.064 -2.293 -1.294 -2.067 ----- RESID 58 (E): -3.635 0.251 -2.708 -3.305 -2.835 -1.005 RESID 59 (K): 0.910 -0.071 -1.500 -2.565 -2.933 0.182 RESID 60 (K): -2.476 0.322 -3.855 -3.082 -2.375 0.883 RESID 61 (L): -2.713 0.682 -3.489 -4.613 -1.834 -0.293 RESID 62 (L): -0.110 -0.087 ----- -1.367 -2.790 -0.305 RESID 63 (K): -3.683 -0.136 -6.354 -3.140 -3.288 0.418 RESID 64 (H): -3.401 0.079 -3.132 -4.063 0.492 -0.147 RESID 65 (V): 3.063 -0.403 -2.618 -0.230 -2.514 -0.185 RESID 66 (L): -6.046 -0.016 -1.784 -2.131 -4.558 1.628 RESID 67 (P): ----- 0.202 -3.136 -2.592 -3.110 ----- RESID 68 (N): -2.077 0.354 ----- -4.115 -2.829 -0.881 RESID 69 (I): -0.293 -0.087 -1.830 -2.579 -4.721 -1.290 RESID 70 (R): -0.204 0.728 -1.594 -2.832 -3.164 -0.151 RESID 71 (I): 0.172 -0.272 -3.379 -1.786 -5.451 -1.096 RESID 72 (K): 2.072 -0.135 -2.253 -0.681 -0.956 0.265 RESID 73 (G): 1.148 ----- -2.626 -2.011 ----- 0.162 RESID 74 (L): -0.415 0.280 -2.125 -2.594 -3.797 -0.105 RESID 75 (S): 1.916 0.087 -3.239 -2.182 -2.611 0.438 RESID 76 (F): -2.380 -0.183 -4.233 -2.144 -1.857 0.249 RESID 77 (S): 0.398 -0.209 ----- -3.836 -1.995 0.113 RESID 78 (V): -0.527 0.018 -1.754 -1.823 -3.022 0.296 RESID 79 (K): 1.445 -0.385 -0.430 -0.319 -6.442 0.247 RESID 80 (V): -4.077 0.001 ----- -2.466 -2.636 -0.805 RESID 81 (C): -1.863 -0.068 -4.263 -0.776 -3.470 0.325 RESID 82 (G): 2.985 ----- -5.654 -4.899 ----- -0.393 RESID 83 (E): -3.921 -0.422 -2.393 -0.405 -1.999 -0.240 RESID 84 (R): -5.228 0.430 -2.346 -4.601 -1.825 0.222 RESID 85 (K): -0.689 0.646 -3.290 -3.481 -1.711 -1.066 RESID 86 (C): 7.735 0.262 -4.329 -3.740 -2.139 0.586 RESID 87 (V): -0.240 0.200 -1.654 -2.583 -3.617 -0.161 RESID 88 (L): 1.501 0.227 -1.734 -3.158 -4.141 0.572 RESID 89 (F): -0.563 0.363 -1.323 -3.286 -5.183 0.314 RESID 90 (I): 2.298 -0.480 -3.339 -3.547 -3.698 -0.027 RESID 91 (E): -2.738 -0.030 -1.778 -2.876 -6.264 -1.414 RESID 92 (W): 2.685 -0.316 -2.953 -3.660 -3.091 0.733 RESID 93 (E): 3.633 -0.468 -2.757 -2.868 -3.923 -0.385 RESID 94 (K): -2.105 -0.212 -3.495 -1.971 -3.628 0.120 RESID 95 (K): 2.236 0.256 -2.918 -2.265 -1.888 0.217 RESID 96 (T): 1.889 0.494 -1.124 -2.011 -3.772 -0.015 RESID 97 (Y): 1.872 0.042 -3.763 -2.924 -1.330 -0.180 RESID 98 (Q): 2.765 -0.415 -4.199 -2.471 -3.608 -0.402 RESID 99 (L): 4.054 -0.098 -4.320 -3.260 -1.517 0.067 RESID 100 (D): 1.212 0.373 ----- -4.191 -2.900 0.231 RESID 101 (L): -0.991 0.090 -2.348 -3.467 -2.728 0.612 RESID 102 (F): -0.268 0.334 ----- -3.432 -2.404 0.222 RESID 103 (T): -9.411 1.112 -2.092 -5.222 0.300 -0.352 RESID 104 (A): -7.105 -0.406 -2.148 -2.529 -1.798 -0.493 RESID 105 (L): 0.584 -0.100 -6.889 -2.436 -2.946 -0.055 RESID 106 (A): 0.496 -0.154 -0.554 -1.471 -3.004 -0.371 RESID 107 (E): 1.470 0.221 -1.737 -1.567 -2.659 0.823 RESID 108 (E): -2.799 0.214 ----- -3.014 -1.345 -0.143 RESID 109 (K): -2.622 -0.396 -6.176 -1.283 -2.448 0.234 RESID 110 (P): ----- -0.517 -4.968 -1.769 -3.680 ----- RESID 111 (Y): -4.115 -0.498 -1.388 -3.475 -3.353 -2.001 RESID 112 (A): 1.927 -0.230 -3.523 -2.654 -1.954 0.804 RESID 113 (I): -0.408 -0.556 -2.704 0.413 -1.184 0.601 RESID 114 (F): 1.996 0.349 -2.338 -1.586 -0.997 -0.561 RESID 115 (H): -0.946 -0.002 -2.649 -2.030 -0.274 0.292 RESID 116 (F): -4.782 -0.051 -1.697 -2.575 -3.357 0.276 RESID 117 (T): 1.589 0.288 ----- -1.813 -3.667 -0.094 RESID 118 (G): -0.038 ----- -3.985 -3.494 ----- -1.199 RESID 119 (P): ----- 0.115 -1.644 -2.076 -0.143 ----- RESID 120 (V): -4.485 -0.353 -2.643 -0.249 -3.581 0.876 RESID 121 (S): -1.500 -0.234 ----- -3.002 -3.819 0.080 RESID 122 (Y): 2.129 0.086 -3.802 -4.848 -1.331 -1.216 RESID 123 (L): -1.836 -0.189 -2.031 -2.913 -3.257 0.043 RESID 124 (I): -1.177 -0.069 -2.445 -0.732 -0.812 0.662 RESID 125 (R): 0.408 0.163 -1.848 -1.659 -2.187 -0.576 RESID 126 (I): 2.105 0.267 -6.004 -3.828 -3.712 0.256 RESID 127 (R): -1.791 0.027 -1.478 -2.089 -2.296 0.418 RESID 128 (A): 1.693 0.033 -2.019 -2.407 -2.954 0.034 RESID 129 (A): -0.663 0.163 -1.109 -2.706 -2.845 -0.083 RESID 130 (L): -0.342 0.214 -2.329 -3.429 -3.047 -0.258 RESID 131 (K): 1.439 0.226 -1.627 -2.486 -2.482 0.016 RESID 132 (K): -0.574 0.005 -3.399 -2.391 -2.458 -0.461 RESID 133 (K): 1.143 0.034 -4.734 -3.353 -1.446 -0.330 RESID 134 (N): -4.008 -0.023 -2.012 -2.018 -2.846 0.025 RESID 135 (Y): -2.588 0.553 -0.965 -3.584 -3.295 -0.836 RESID 136 (K): 0.317 -0.194 -4.328 -2.494 -2.063 0.629 RESID 137 (L): -1.011 0.658 -3.048 -4.173 0.477 -0.042 RESID 138 (N): 2.689 -0.217 -3.170 -3.224 -6.889 0.320 RESID 139 (Q): -2.983 -0.629 -4.901 -4.096 -4.637 0.423 RESID 140 (Y): 8.031 0.077 ----- -3.084 -3.894 1.021 RESID 141 (G): 1.075 ----- -6.492 -3.595 ----- -0.326 RESID 142 (L): -1.078 -0.170 -5.175 -2.720 -1.952 -1.171 RESID 143 (F): -2.084 0.103 -2.704 -3.276 0.790 -0.154 RESID 144 (K): -2.468 0.527 -2.088 -1.728 -0.857 0.008 RESID 145 (N): 0.789 -0.078 ----- -1.152 -3.050 0.571 RESID 146 (Q): 2.190 0.081 ----- -3.414 -2.313 0.071 RESID 147 (T): -0.043 0.171 -2.883 -2.570 -1.442 0.334 RESID 148 (L): -0.749 -0.688 -1.654 -2.003 -2.573 -0.139 RESID 149 (V): 1.936 -0.372 -1.989 -1.867 -5.091 -0.079 RESID 150 (P): ----- 0.067 -2.434 -2.666 -5.348 ----- RESID 151 (L): 8.025 -0.400 -1.695 -1.949 0.512 -0.313 RESID 152 (K): 4.013 0.061 -2.995 -3.901 -4.559 0.598 RESID 153 (I): -1.792 0.169 -0.733 -3.092 -0.900 -0.420 RESID 154 (T): -1.458 0.025 ----- -1.951 -1.172 1.032 RESID 155 (T): -5.686 0.360 -2.878 -4.438 0.104 0.037 RESID 156 (E): -0.973 -0.098 ----- -4.005 -2.211 0.395 RESID 157 (K): 0.199 -0.034 -3.082 -1.285 -1.935 0.080 RESID 158 (E): -1.632 -0.255 -2.761 -3.079 -1.447 -0.544 RESID 159 (L): -1.113 -0.373 -4.747 -2.389 -3.426 -0.477 RESID 160 (I): 0.839 -0.328 -3.481 -2.236 -1.261 -0.548 RESID 161 (K): -2.252 0.142 -1.105 -1.985 -2.395 -0.945 RESID 162 (E): 1.720 -0.100 -2.458 -2.707 -3.171 0.376 RESID 163 (L): -0.438 -0.139 ----- -3.076 -3.227 -0.250 RESID 164 (G): -0.577 ----- -2.198 -2.221 ----- -0.007 RESID 165 (F): -0.302 0.012 -2.577 -2.457 -3.204 -0.866 RESID 166 (T): 3.836 -0.320 -1.807 -1.102 -3.409 -0.100 RESID 167 (Y): 3.708 -0.552 ----- -0.277 -3.628 0.403 RESID 168 (R): 0.663 0.040 -1.702 -4.023 -1.968 -1.200 RESID 169 (I): 0.624 -0.246 -3.252 0.370 -5.262 0.262 RESID 170 (P): ----- -0.748 -3.713 -0.470 -2.129 ----- RESID 171 (K): -5.783 0.222 -4.500 -4.321 -1.779 0.006 RESID 172 (K): 0.070 -0.005 -2.897 -2.776 -2.395 0.340 RESID 173 (R): 3.745 -0.454 -5.387 -1.705 -2.300 -0.681 DATA CS_STAT_INFO N RMS: 2.951 ppm Count: 166 Average Difference: 0.227 +/- 2.952 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 180 Average Difference: 0.051 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 3.148 ppm Count: 148 Average Difference: 2.844 +/- 1.355 ppm DATA CS_STAT_INFO CA RMS: 2.825 ppm Count: 172 Average Difference: 2.575 +/- 1.164 ppm DATA CS_STAT_INFO CB RMS: 3.098 ppm Count: 164 Average Difference: 2.764 +/- 1.404 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 166 Average Difference: 0.065 +/- 0.569 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.190 121.190 116.055 5.135 RESID 2 (L): HA 4.872 4.872 4.942 -0.070 RESID 2 (L): C 171.175 171.175 175.912 -4.737 RESID 2 (L): CA 51.936 51.936 54.454 -2.518 RESID 2 (L): CB 40.888 40.888 42.898 -2.010 RESID 2 (L): H 9.067 9.067 8.039 1.028 RESID 3 (T): N 112.138 112.138 110.772 1.366 RESID 3 (T): HA 4.942 4.942 4.865 0.077 RESID 3 (T): C 172.982 172.982 175.711 -2.729 RESID 3 (T): CA 58.402 58.402 59.969 -1.567 RESID 3 (T): CB 68.621 68.621 71.499 -2.878 RESID 3 (T): H 8.542 8.542 8.135 0.407 RESID 4 (L): N 121.822 121.822 123.654 -1.832 RESID 4 (L): HA 3.981 3.981 4.083 -0.102 RESID 4 (L): C 175.540 175.540 178.477 -2.937 RESID 4 (L): CA 55.906 55.906 58.544 -2.638 RESID 4 (L): CB 37.757 37.757 41.577 -3.820 RESID 4 (L): H 7.674 7.674 8.159 -0.485 RESID 5 (I): N 114.871 114.871 114.452 0.419 RESID 5 (I): HA 3.699 3.699 3.701 -0.002 RESID 5 (I): C 175.606 175.606 177.886 -2.280 RESID 5 (I): CA 61.459 61.459 64.731 -3.272 RESID 5 (I): CB 35.073 35.073 37.133 -2.060 RESID 5 (I): H 7.698 7.698 8.031 -0.333 RESID 6 (Q): N 121.263 121.263 120.201 1.062 RESID 6 (Q): HA 4.026 4.026 4.046 -0.020 RESID 6 (Q): C 175.895 175.895 178.661 -2.766 RESID 6 (Q): CA 56.026 56.026 59.193 -3.167 RESID 6 (Q): CB 26.426 26.426 28.213 -1.787 RESID 6 (Q): H 7.724 7.724 7.918 -0.194 RESID 7 (G): N 106.718 106.718 108.019 -1.301 RESID 7 (G): C 172.052 172.052 176.245 -4.193 RESID 7 (G): CA 44.696 44.696 47.368 -2.672 RESID 7 (G): H 8.613 8.613 8.733 -0.120 RESID 8 (K): N 120.263 120.263 122.033 -1.770 RESID 8 (K): HA 3.764 3.764 4.102 -0.338 RESID 8 (K): C 176.772 176.772 178.612 -1.840 RESID 8 (K): CA 57.835 57.835 58.917 -1.082 RESID 8 (K): CB 29.780 29.780 32.325 -2.546 RESID 8 (K): H 8.402 8.402 7.860 0.542 RESID 9 (K): N 120.310 120.310 120.087 0.223 RESID 9 (K): HA 4.004 4.004 4.104 -0.100 RESID 9 (K): C 177.064 177.064 179.003 -1.939 RESID 9 (K): CA 57.266 57.266 59.590 -2.324 RESID 9 (K): CB 29.788 29.788 32.697 -2.909 RESID 9 (K): H 7.853 7.853 7.800 0.053 RESID 10 (I): N 121.456 121.456 117.546 3.910 RESID 10 (I): HA 2.761 2.761 3.682 -0.921 RESID 10 (I): C 175.080 175.080 177.638 -2.558 RESID 10 (I): CA 62.706 62.706 65.159 -2.453 RESID 10 (I): CB 34.328 34.328 37.724 -3.396 RESID 10 (I): H 7.932 7.932 8.502 -0.570 RESID 11 (V): N 119.577 119.577 121.611 -2.034 RESID 11 (V): HA 3.172 3.172 3.453 -0.281 RESID 11 (V): C 174.412 174.412 177.700 -3.288 RESID 11 (V): CA 65.427 65.427 67.162 -1.735 RESID 11 (V): CB 28.364 28.364 31.369 -3.005 RESID 11 (V): H 8.082 8.082 8.448 -0.366 RESID 12 (N): N 115.867 115.867 117.772 -1.905 RESID 12 (N): HA 4.289 4.289 4.278 0.011 RESID 12 (N): CA 53.756 53.756 56.251 -2.495 RESID 12 (N): CB 35.670 35.670 38.054 -2.384 RESID 12 (N): H 7.879 7.879 7.997 -0.118 RESID 13 (H): N 119.426 119.426 119.272 0.154 RESID 13 (H): HA 4.228 4.228 4.337 -0.109 RESID 13 (H): C 175.080 175.080 177.949 -2.869 RESID 13 (H): CA 56.816 56.816 59.731 -2.915 RESID 13 (H): CB 29.333 29.333 30.054 -0.721 RESID 13 (H): H 7.838 7.838 7.744 0.094 RESID 14 (L): N 115.777 115.777 118.961 -3.184 RESID 14 (L): HA 3.794 3.794 3.940 -0.146 RESID 14 (L): C 176.396 176.396 179.638 -3.242 RESID 14 (L): CA 54.433 54.433 58.041 -3.608 RESID 14 (L): CB 39.472 39.472 41.724 -2.252 RESID 14 (L): H 8.381 8.381 8.671 -0.290 RESID 15 (R): N 115.213 115.213 117.710 -2.497 RESID 15 (R): HA 3.842 3.842 4.128 -0.286 RESID 15 (R): C 173.493 173.493 177.773 -4.280 RESID 15 (R): CA 57.495 57.495 59.144 -1.649 RESID 15 (R): CB 27.320 27.320 30.071 -2.751 RESID 15 (R): H 7.946 7.946 8.633 -0.687 RESID 16 (S): N 108.680 108.680 114.891 -6.211 RESID 16 (S): HA 4.808 4.808 4.463 0.345 RESID 16 (S): C 173.431 173.431 174.669 -1.238 RESID 16 (S): CA 54.776 54.776 60.686 -5.910 RESID 16 (S): CB 61.538 61.538 63.215 -1.677 RESID 16 (S): H 7.020 7.020 7.837 -0.817 RESID 17 (R): N 122.175 122.175 118.248 3.927 RESID 17 (R): HA 4.490 4.490 4.543 -0.053 RESID 17 (R): C 175.623 175.623 174.848 0.775 RESID 17 (R): CA 54.094 54.094 54.698 -0.604 RESID 17 (R): CB 30.153 30.153 30.982 -0.829 RESID 17 (R): H 7.806 7.806 7.490 0.316 RESID 18 (L): N 121.998 121.998 120.143 1.855 RESID 18 (L): HA 4.951 4.951 4.524 0.427 RESID 18 (L): C 173.577 173.577 175.524 -1.947 RESID 18 (L): CA 52.393 52.393 54.415 -2.022 RESID 18 (L): CB 41.783 41.783 43.897 -2.114 RESID 18 (L): H 8.806 8.806 7.459 1.347 RESID 19 (A): N 125.776 125.776 124.666 1.110 RESID 19 (A): HA 5.036 5.036 5.071 -0.035 RESID 19 (A): C 171.092 171.092 175.301 -4.209 RESID 19 (A): CA 48.551 48.551 51.576 -3.025 RESID 19 (A): CB 21.215 21.215 22.217 -1.002 RESID 19 (A): H 8.684 8.684 8.648 0.036 RESID 20 (F): N 113.856 113.856 120.683 -6.827 RESID 20 (F): HA 5.479 5.479 5.024 0.455 RESID 20 (F): C 169.797 169.797 173.043 -3.246 RESID 20 (F): CA 53.416 53.416 55.916 -2.500 RESID 20 (F): CB 39.770 39.770 42.021 -2.251 RESID 20 (F): H 8.827 8.827 9.100 -0.273 RESID 21 (E): N 122.295 122.295 119.719 2.576 RESID 21 (E): HA 4.908 4.908 5.132 -0.224 RESID 21 (E): C 172.052 172.052 174.782 -2.730 RESID 21 (E): CA 52.621 52.621 54.819 -2.198 RESID 21 (E): CB 28.960 28.960 32.560 -3.600 RESID 21 (E): H 7.853 7.853 9.183 -1.330 RESID 22 (Y): N 125.594 125.594 124.784 0.810 RESID 22 (Y): HA 4.738 4.738 4.853 -0.115 RESID 22 (Y): C 172.070 172.070 175.007 -2.937 RESID 22 (Y): CA 53.301 53.301 56.597 -3.296 RESID 22 (Y): CB 38.353 38.353 41.733 -3.380 RESID 22 (Y): H 8.847 8.847 9.130 -0.283 RESID 23 (N): N 127.898 127.898 126.208 1.690 RESID 23 (N): HA 4.039 4.039 4.127 -0.088 RESID 23 (N): C 172.679 172.679 175.069 -2.390 RESID 23 (N): CA 50.694 50.694 53.772 -3.078 RESID 23 (N): CB 34.179 34.179 37.536 -3.357 RESID 23 (N): H 8.991 8.991 9.163 -0.172 RESID 24 (G): N 103.320 103.320 103.144 0.176 RESID 24 (G): C 170.925 170.925 174.129 -3.204 RESID 24 (G): CA 42.653 42.653 45.024 -2.371 RESID 24 (G): H 8.586 8.586 8.166 0.420 RESID 25 (Q): N 119.296 119.296 120.636 -1.340 RESID 25 (Q): HA 4.505 4.505 4.531 -0.026 RESID 25 (Q): C 170.942 170.942 175.210 -4.268 RESID 25 (Q): CA 50.922 50.922 54.274 -3.352 RESID 25 (Q): CB 28.886 28.886 29.279 -0.393 RESID 25 (Q): H 7.625 7.625 8.030 -0.405 RESID 26 (L): N 124.194 124.194 124.941 -0.747 RESID 26 (L): HA 4.391 4.391 4.619 -0.228 RESID 26 (L): C 173.159 173.159 176.633 -3.474 RESID 26 (L): CA 51.717 51.717 54.649 -2.932 RESID 26 (L): CB 39.248 39.248 42.865 -3.618 RESID 26 (L): H 8.450 8.450 8.591 -0.141 RESID 27 (I): N 130.251 130.251 125.415 4.836 RESID 27 (I): HA 3.932 3.932 4.248 -0.316 RESID 27 (I): C 172.407 172.407 174.303 -1.896 RESID 27 (I): CA 57.041 57.041 58.360 -1.319 RESID 27 (I): CB 33.955 33.955 37.659 -3.704 RESID 27 (I): H 8.914 8.914 9.054 -0.140 RESID 28 (K): N 125.650 125.650 127.903 -2.253 RESID 28 (K): HA 4.057 4.057 4.393 -0.336 RESID 28 (K): C 173.952 173.952 175.726 -1.774 RESID 28 (K): CA 54.553 54.553 56.047 -1.494 RESID 28 (K): CB 30.004 30.004 32.423 -2.419 RESID 28 (K): H 8.231 8.231 8.507 -0.276 RESID 29 (I): N 125.802 125.802 122.277 3.525 RESID 29 (I): HA 4.176 4.176 4.554 -0.378 RESID 29 (I): C 173.075 173.075 174.426 -1.351 RESID 29 (I): CA 57.949 57.949 60.226 -2.277 RESID 29 (I): CB 35.222 35.222 38.107 -2.885 RESID 29 (I): H 8.082 8.082 8.692 -0.610 RESID 30 (L): N 128.750 128.750 120.950 7.800 RESID 30 (L): HA 4.259 4.259 5.419 -1.160 RESID 30 (L): CA 52.280 52.280 52.305 -0.025 RESID 30 (L): CB 39.323 39.323 43.988 -4.665 RESID 30 (L): H 8.980 8.980 8.089 0.891 RESID 31 (S): N 117.327 117.327 114.703 2.624 RESID 31 (S): HA 4.139 4.139 4.267 -0.128 RESID 31 (S): CA 58.966 58.966 60.370 -1.404 RESID 31 (S): CB 60.122 60.122 63.079 -2.957 RESID 31 (S): H 8.651 8.651 8.873 -0.222 RESID 32 (K): N 115.443 115.443 119.301 -3.858 RESID 32 (K): HA 4.219 4.219 4.159 0.060 RESID 32 (K): C 173.389 173.389 177.198 -3.809 RESID 32 (K): CA 55.003 55.003 58.241 -3.238 RESID 32 (K): CB 28.513 28.513 32.490 -3.977 RESID 32 (K): H 8.055 8.055 7.909 0.146 RESID 33 (N): N 118.614 118.614 114.112 4.502 RESID 33 (N): HA 4.907 4.907 4.839 0.068 RESID 33 (N): C 173.322 173.322 173.496 -0.174 RESID 33 (N): CA 49.679 49.679 53.633 -3.954 RESID 33 (N): CB 36.117 36.117 41.382 -5.265 RESID 33 (N): H 7.952 7.952 7.887 0.065 RESID 34 (I): N 119.203 119.203 119.899 -0.696 RESID 34 (I): HA 4.789 4.789 4.850 -0.061 RESID 34 (I): C 172.867 172.867 174.550 -1.683 RESID 34 (I): CA 58.169 58.169 60.457 -2.288 RESID 34 (I): CB 37.310 37.310 40.726 -3.416 RESID 34 (I): H 7.425 7.425 7.329 0.096 RESID 35 (V): N 128.698 128.698 126.964 1.734 RESID 35 (V): HA 4.346 4.346 4.383 -0.037 RESID 35 (V): C 172.386 172.386 174.280 -1.894 RESID 35 (V): CA 57.727 57.727 60.549 -2.822 RESID 35 (V): CB 32.986 32.986 34.884 -1.898 RESID 35 (V): H 9.546 9.546 9.119 0.427 RESID 36 (A): N 129.945 129.945 131.578 -1.633 RESID 36 (A): HA 4.573 4.573 4.589 -0.016 RESID 36 (A): C 174.036 174.036 176.448 -2.412 RESID 36 (A): CA 50.355 50.355 51.785 -1.430 RESID 36 (A): CB 16.239 16.239 19.335 -3.096 RESID 36 (A): H 8.742 8.742 8.595 0.147 RESID 37 (V): N 116.124 116.124 118.103 -1.979 RESID 37 (V): HA 4.558 4.558 4.500 0.058 RESID 37 (V): C 172.240 172.240 174.184 -1.944 RESID 37 (V): CA 57.153 57.153 59.876 -2.723 RESID 37 (V): CB 30.302 30.302 34.635 -4.333 RESID 37 (V): H 8.395 8.395 8.670 -0.275 RESID 38 (G): N 108.362 108.362 109.581 -1.219 RESID 38 (G): C 171.906 171.906 174.367 -2.461 RESID 38 (G): CA 43.561 43.561 45.532 -1.971 RESID 38 (G): H 8.191 8.191 7.953 0.238 RESID 39 (S): N 116.236 116.236 118.323 -2.087 RESID 39 (S): HA 4.274 4.274 4.298 -0.024 RESID 39 (S): CA 58.288 58.288 62.020 -3.732 RESID 39 (S): CB 60.047 60.047 63.004 -2.957 RESID 39 (S): H 8.284 8.284 8.782 -0.498 RESID 40 (L): N 122.630 122.630 120.640 1.990 RESID 40 (L): HA 4.074 4.074 4.129 -0.055 RESID 40 (L): C 178.212 178.212 178.421 -0.209 RESID 40 (L): CA 56.705 56.705 57.614 -0.908 RESID 40 (L): CB 39.994 39.994 41.094 -1.100 RESID 40 (L): H 8.456 8.456 8.346 0.110 RESID 41 (R): N 121.383 121.383 117.354 4.029 RESID 41 (R): HA 3.951 3.951 4.130 -0.179 RESID 41 (R): C 174.245 174.245 177.947 -3.702 RESID 41 (R): CA 56.250 56.250 58.126 -1.876 RESID 41 (R): CB 26.649 26.649 30.277 -3.628 RESID 41 (R): H 6.917 6.917 7.839 -0.922 RESID 42 (R): N 112.879 112.879 118.073 -5.194 RESID 42 (R): HA 3.627 3.627 4.217 -0.590 RESID 42 (R): C 170.006 170.006 175.499 -5.493 RESID 42 (R): CA 54.777 54.777 56.670 -1.893 RESID 42 (R): CB 27.544 27.544 31.096 -3.552 RESID 42 (R): H 6.954 6.954 7.617 -0.663 RESID 43 (E): N 112.553 112.553 114.926 -2.373 RESID 43 (E): HA 3.642 3.642 4.038 -0.396 RESID 43 (E): C 173.159 173.159 175.136 -1.977 RESID 43 (E): CA 54.323 54.323 57.223 -2.900 RESID 43 (E): CB 23.369 23.369 27.253 -3.884 RESID 43 (E): H 7.721 7.721 7.891 -0.170 RESID 44 (E): N 119.124 119.124 119.591 -0.467 RESID 44 (E): HA 4.121 4.121 4.408 -0.287 RESID 44 (E): C 172.115 172.115 177.071 -4.956 RESID 44 (E): CA 54.889 54.889 55.039 -0.150 RESID 44 (E): CB 26.202 26.202 30.745 -4.543 RESID 44 (E): H 7.264 7.264 7.987 -0.723 RESID 45 (K): N 115.473 115.473 120.929 -5.456 RESID 45 (K): HA 3.839 3.839 4.326 -0.487 RESID 45 (K): C 174.871 174.871 176.787 -1.916 RESID 45 (K): CA 57.154 57.154 58.651 -1.497 RESID 45 (K): CB 30.451 30.451 33.249 -2.798 RESID 45 (K): H 7.949 7.949 8.598 -0.649 RESID 46 (M): N 115.233 115.233 117.500 -2.267 RESID 46 (M): HA 5.105 5.105 4.892 0.213 RESID 46 (M): C 171.363 171.363 174.605 -3.242 RESID 46 (M): CA 49.675 49.675 54.868 -5.193 RESID 46 (M): CB 31.569 31.569 35.673 -4.104 RESID 46 (M): H 7.650 7.650 7.446 0.204 RESID 47 (L): N 120.733 120.733 124.586 -3.853 RESID 47 (L): HA 4.759 4.759 4.778 -0.019 RESID 47 (L): C 171.364 171.364 174.901 -3.537 RESID 47 (L): CA 49.498 49.498 53.484 -3.986 RESID 47 (L): CB 41.335 41.335 46.111 -4.776 RESID 47 (L): H 9.479 9.479 8.884 0.595 RESID 48 (N): N 123.092 123.092 117.842 5.250 RESID 48 (N): HA 4.530 4.530 4.715 -0.185 RESID 48 (N): C 171.112 171.112 173.896 -2.784 RESID 48 (N): CA 53.078 53.078 54.076 -0.998 RESID 48 (N): CB 35.744 35.744 40.838 -5.094 RESID 48 (N): H 10.097 10.097 8.899 1.198 RESID 49 (D): N 119.467 119.467 117.315 2.152 RESID 49 (D): HA 4.250 4.250 5.138 -0.888 RESID 49 (D): CA 48.890 48.890 52.583 -3.692 RESID 49 (D): CB 38.801 38.801 43.591 -4.790 RESID 49 (D): H 7.760 7.760 7.779 -0.019 RESID 50 (V): N 117.395 117.395 121.936 -4.541 RESID 50 (V): HA 4.072 4.072 4.317 -0.245 RESID 50 (V): C 170.089 170.089 174.991 -4.902 RESID 50 (V): CA 59.990 59.990 61.764 -1.774 RESID 50 (V): CB 30.451 30.451 33.401 -2.950 RESID 50 (V): H 7.772 7.772 8.466 -0.694 RESID 51 (D): N 126.344 126.344 126.551 -0.207 RESID 51 (D): HA 5.450 5.450 5.644 -0.194 RESID 51 (D): CA 50.585 50.585 53.256 -2.671 RESID 51 (D): CB 40.739 40.739 44.423 -3.684 RESID 51 (D): H 8.604 8.604 8.243 0.361 RESID 52 (L): N 123.955 123.955 116.581 7.374 RESID 52 (L): HA 4.793 4.793 5.170 -0.377 RESID 52 (L): C 170.298 170.298 174.747 -4.449 RESID 52 (L): CA 50.698 50.698 54.811 -4.113 RESID 52 (L): CB 43.572 43.572 45.328 -1.756 RESID 52 (L): H 9.454 9.454 9.015 0.439 RESID 53 (L): N 125.210 125.210 118.139 7.071 RESID 53 (L): HA 4.799 4.799 5.301 -0.502 RESID 53 (L): CA 50.591 50.591 53.458 -2.867 RESID 53 (L): CB 42.901 42.901 43.720 -0.819 RESID 53 (L): H 9.083 9.083 8.867 0.216 RESID 54 (I): N 127.066 127.066 122.244 4.822 RESID 54 (I): HA 4.813 4.813 4.685 0.128 RESID 54 (I): C 172.261 172.261 175.377 -3.116 RESID 54 (I): CA 56.475 56.475 60.517 -4.042 RESID 54 (I): CB 37.012 37.012 38.455 -1.443 RESID 54 (I): H 9.297 9.297 9.154 0.143 RESID 55 (I): N 127.251 127.251 129.319 -2.068 RESID 55 (I): HA 4.679 4.679 4.442 0.237 RESID 55 (I): C 172.867 172.867 175.044 -2.177 RESID 55 (I): CA 55.457 55.457 60.806 -5.349 RESID 55 (I): CB 32.864 32.864 37.352 -4.488 RESID 55 (I): H 9.243 9.243 8.674 0.569 RESID 56 (V): N 129.261 129.261 125.748 3.513 RESID 56 (V): HA 4.294 4.294 4.607 -0.313 RESID 56 (V): CA 56.583 56.583 58.453 -1.870 RESID 56 (V): CB 30.675 30.675 33.535 -2.860 RESID 56 (V): H 9.175 9.175 8.876 0.299 RESID 57 (P): HA 4.345 4.345 4.415 -0.070 RESID 57 (P): C 173.728 173.728 175.948 -2.220 RESID 57 (P): CA 62.249 62.249 63.625 -1.376 RESID 57 (P): CB 30.015 30.015 32.068 -2.053 RESID 58 (E): N 113.921 113.921 117.752 -3.831 RESID 58 (E): HA 4.729 4.729 4.475 0.254 RESID 58 (E): C 173.180 173.180 176.206 -3.026 RESID 58 (E): CA 51.987 51.987 55.138 -3.151 RESID 58 (E): CB 29.787 29.787 32.431 -2.644 RESID 58 (E): H 6.736 6.736 7.854 -1.118 RESID 59 (K): N 126.244 126.244 124.829 1.415 RESID 59 (K): HA 3.840 3.840 3.944 -0.104 RESID 59 (K): C 176.304 176.304 178.268 -1.964 RESID 59 (K): CA 57.420 57.420 60.032 -2.612 RESID 59 (K): CB 29.558 29.558 32.590 -3.031 RESID 59 (K): H 8.921 8.921 8.725 0.196 RESID 60 (K): N 117.478 117.478 119.345 -1.867 RESID 60 (K): HA 4.180 4.180 3.882 0.298 RESID 60 (K): C 174.224 174.224 177.983 -3.759 RESID 60 (K): CA 55.838 55.838 58.676 -2.838 RESID 60 (K): CB 28.886 28.886 31.826 -2.940 RESID 60 (K): H 8.956 8.956 7.641 1.315 RESID 61 (L): N 115.179 115.179 118.555 -3.376 RESID 61 (L): HA 4.181 4.181 3.513 0.668 RESID 61 (L): C 175.686 175.686 179.258 -3.572 RESID 61 (L): CA 52.429 52.429 56.732 -4.303 RESID 61 (L): CB 39.397 39.397 41.573 -2.176 RESID 61 (L): H 7.313 7.313 7.600 -0.287 RESID 62 (L): N 119.327 119.327 119.490 -0.163 RESID 62 (L): HA 3.760 3.760 3.863 -0.103 RESID 62 (L): CA 56.715 56.715 58.071 -1.356 RESID 62 (L): CB 39.077 39.077 41.795 -2.718 RESID 62 (L): H 7.326 7.326 7.669 -0.343 RESID 63 (K): N 114.038 114.038 117.276 -3.238 RESID 63 (K): HA 3.924 3.924 3.993 -0.069 RESID 63 (K): C 172.679 172.679 178.592 -5.913 RESID 63 (K): CA 55.159 55.159 58.567 -3.408 RESID 63 (K): CB 28.886 28.886 32.342 -3.456 RESID 63 (K): H 8.123 8.123 7.611 0.512 RESID 64 (H): N 114.797 114.797 117.852 -3.055 RESID 64 (H): HA 4.466 4.466 4.361 0.105 RESID 64 (H): C 173.618 173.618 176.559 -2.941 RESID 64 (H): CA 53.573 53.573 57.553 -3.980 RESID 64 (H): CB 30.461 30.461 30.067 0.394 RESID 64 (H): H 7.601 7.601 7.632 -0.031 RESID 65 (V): N 118.174 118.174 117.163 1.011 RESID 65 (V): HA 2.901 2.901 3.036 -0.135 RESID 65 (V): C 173.605 173.605 176.514 -2.909 RESID 65 (V): CA 63.760 63.760 64.491 -0.731 RESID 65 (V): CB 28.195 28.195 31.098 -2.903 RESID 65 (V): H 6.850 6.850 6.995 -0.145 RESID 66 (L): N 114.018 114.018 119.136 -5.118 RESID 66 (L): HA 4.141 4.141 4.171 -0.030 RESID 66 (L): C 175.101 175.101 176.894 -1.793 RESID 66 (L): CA 55.851 55.851 57.667 -1.816 RESID 66 (L): CB 34.775 34.775 39.730 -4.955 RESID 66 (L): H 8.703 8.703 7.251 1.452 RESID 67 (P): HA 4.439 4.439 4.242 0.197 RESID 67 (P): C 173.863 173.863 177.478 -3.615 RESID 67 (P): CA 62.646 62.646 64.829 -2.183 RESID 67 (P): CB 28.880 28.880 31.862 -2.982 RESID 68 (N): N 111.480 111.480 116.379 -4.899 RESID 68 (N): HA 5.252 5.252 5.055 0.197 RESID 68 (N): CA 48.600 48.600 53.024 -4.424 RESID 68 (N): CB 38.353 38.353 41.958 -3.605 RESID 68 (N): H 7.011 7.011 8.092 -1.081 RESID 69 (I): N 122.641 122.641 123.482 -0.841 RESID 69 (I): HA 4.544 4.544 4.558 -0.014 RESID 69 (I): C 171.509 171.509 174.343 -2.834 RESID 69 (I): CA 57.205 57.205 60.233 -3.028 RESID 69 (I): CB 36.580 36.580 40.946 -4.366 RESID 69 (I): H 7.151 7.151 8.747 -1.596 RESID 70 (R): N 126.375 126.375 127.219 -0.844 RESID 70 (R): HA 4.755 4.755 5.016 -0.261 RESID 70 (R): C 171.802 171.802 173.732 -1.930 RESID 70 (R): CA 50.857 50.857 54.206 -3.349 RESID 70 (R): CB 30.675 30.675 34.775 -4.100 RESID 70 (R): H 8.945 8.945 9.197 -0.252 RESID 71 (I): N 119.088 119.088 120.132 -1.044 RESID 71 (I): HA 4.634 4.634 4.806 -0.172 RESID 71 (I): C 172.804 172.804 174.838 -2.034 RESID 71 (I): CA 57.418 57.418 58.678 -1.260 RESID 71 (I): CB 36.346 36.346 42.494 -6.148 RESID 71 (I): H 7.580 7.580 8.757 -1.177 RESID 72 (K): N 128.132 128.132 126.230 1.902 RESID 72 (K): HA 4.207 4.207 4.409 -0.202 RESID 72 (K): C 174.871 174.871 177.066 -2.195 RESID 72 (K): CA 54.932 54.932 56.214 -1.282 RESID 72 (K): CB 29.777 29.777 31.437 -1.660 RESID 72 (K): H 8.617 8.617 8.203 0.414 RESID 73 (G): N 113.270 113.270 112.393 0.877 RESID 73 (G): C 171.071 171.071 174.057 -2.986 RESID 73 (G): CA 43.606 43.606 45.442 -1.836 RESID 73 (G): H 8.858 8.858 8.550 0.308 RESID 74 (L): N 119.818 119.818 119.734 0.084 RESID 74 (L): HA 4.930 4.930 4.635 0.295 RESID 74 (L): C 173.034 173.034 175.500 -2.466 RESID 74 (L): CA 51.310 51.310 54.138 -2.828 RESID 74 (L): CB 42.454 42.454 45.995 -3.541 RESID 74 (L): H 7.421 7.421 7.748 -0.327 RESID 75 (S): N 119.707 119.707 119.728 -0.021 RESID 75 (S): HA 4.681 4.681 4.956 -0.275 RESID 75 (S): C 170.361 170.361 172.962 -2.601 RESID 75 (S): CA 55.617 55.617 58.072 -2.454 RESID 75 (S): CB 61.050 61.050 63.601 -2.551 RESID 75 (S): H 8.965 8.965 8.527 0.438 RESID 76 (F): N 118.818 118.818 122.257 -3.439 RESID 76 (F): HA 5.705 5.705 5.580 0.125 RESID 76 (F): C 170.716 170.716 174.186 -3.470 RESID 76 (F): CA 53.118 53.118 55.145 -2.027 RESID 76 (F): CB 40.217 40.217 42.147 -1.930 RESID 76 (F): H 8.069 8.069 8.119 -0.050 RESID 77 (S): N 114.348 114.348 114.193 0.155 RESID 77 (S): HA 4.735 4.735 4.763 -0.028 RESID 77 (S): CA 53.572 53.572 56.875 -3.303 RESID 77 (S): CB 63.312 63.312 65.351 -2.039 RESID 77 (S): H 8.976 8.976 8.870 0.106 RESID 78 (V): N 124.421 124.421 125.418 -0.997 RESID 78 (V): HA 4.235 4.235 4.346 -0.111 RESID 78 (V): C 173.326 173.326 175.526 -2.200 RESID 78 (V): CA 59.921 59.921 61.696 -1.775 RESID 78 (V): CB 30.004 30.004 32.720 -2.716 RESID 78 (V): H 8.941 8.941 8.563 0.378 RESID 79 (K): N 129.422 129.422 128.073 1.349 RESID 79 (K): HA 4.398 4.398 4.752 -0.354 RESID 79 (K): C 173.702 173.702 174.307 -0.605 RESID 79 (K): CA 54.028 54.028 54.440 -0.412 RESID 79 (K): CB 30.010 30.010 36.582 -6.572 RESID 79 (K): H 9.177 9.177 9.155 0.022 RESID 80 (V): N 116.181 116.181 120.579 -4.398 RESID 80 (V): HA 4.261 4.261 4.328 -0.067 RESID 80 (V): CA 58.560 58.560 60.594 -2.034 RESID 80 (V): CB 32.060 32.060 34.752 -2.692 RESID 80 (V): H 7.542 7.542 8.369 -0.827 RESID 81 (C): N 126.647 126.647 125.694 0.953 RESID 81 (C): HA 4.683 4.683 4.692 -0.009 RESID 81 (C): C 169.797 169.797 173.785 -3.988 RESID 81 (C): CA 56.513 56.513 57.791 -1.278 RESID 81 (C): CB 25.931 25.931 29.999 -4.068 RESID 81 (C): H 8.934 8.934 8.982 -0.048 RESID 82 (G): N 117.876 117.876 114.458 3.418 RESID 82 (G): C 168.878 168.878 174.874 -5.996 RESID 82 (G): CA 41.560 41.560 46.438 -4.878 RESID 82 (G): H 8.044 8.044 8.342 -0.298 RESID 83 (E): N 116.633 116.633 122.805 -6.172 RESID 83 (E): HA 3.968 3.968 4.293 -0.325 RESID 83 (E): C 175.936 175.936 177.887 -1.951 RESID 83 (E): CA 56.749 56.749 57.670 -0.922 RESID 83 (E): CB 28.196 28.196 29.988 -1.792 RESID 83 (E): H 8.286 8.286 8.740 -0.454 RESID 84 (R): N 113.342 113.342 116.238 -2.896 RESID 84 (R): HA 4.848 4.848 4.647 0.201 RESID 84 (R): C 173.430 173.430 175.345 -1.915 RESID 84 (R): CA 51.314 51.314 55.148 -3.834 RESID 84 (R): CB 29.334 29.334 31.276 -1.942 RESID 84 (R): H 8.366 8.366 8.347 0.019 RESID 85 (K): N 119.067 119.067 120.928 -1.861 RESID 85 (K): HA 5.200 5.200 4.644 0.556 RESID 85 (K): C 172.031 172.031 175.248 -3.217 RESID 85 (K): CA 52.900 52.900 56.491 -3.591 RESID 85 (K): CB 32.729 32.729 34.374 -1.645 RESID 85 (K): H 6.794 6.794 8.009 -1.215 RESID 86 (C): N 127.355 127.355 118.217 9.138 RESID 86 (C): HA 4.926 4.926 4.817 0.109 RESID 86 (C): C 168.043 168.043 173.334 -5.291 RESID 86 (C): CA 53.124 53.124 57.396 -4.272 RESID 86 (C): CB 28.422 28.422 31.239 -2.817 RESID 86 (C): H 9.257 9.257 8.454 0.803 RESID 87 (V): N 125.351 125.351 121.834 3.517 RESID 87 (V): HA 4.705 4.705 4.376 0.329 RESID 87 (V): C 171.864 171.864 173.914 -2.050 RESID 87 (V): CA 59.016 59.016 61.345 -2.329 RESID 87 (V): CB 31.144 31.144 34.526 -3.382 RESID 87 (V): H 8.627 8.627 8.932 -0.305 RESID 88 (L): N 127.342 127.342 125.983 1.359 RESID 88 (L): HA 5.324 5.324 5.499 -0.175 RESID 88 (L): C 172.992 172.992 175.017 -2.025 RESID 88 (L): CA 50.172 50.172 53.406 -3.234 RESID 88 (L): CB 42.700 42.700 47.063 -4.363 RESID 88 (L): H 9.566 9.566 9.105 0.461 RESID 89 (F): N 119.585 119.585 123.424 -3.839 RESID 89 (F): HA 5.605 5.605 5.389 0.216 RESID 89 (F): C 174.224 174.224 173.572 0.652 RESID 89 (F): CA 53.119 53.119 55.765 -2.646 RESID 89 (F): CB 37.031 37.031 42.748 -5.717 RESID 89 (F): H 8.928 8.928 8.677 0.251 RESID 90 (I): N 118.580 118.580 119.641 -1.061 RESID 90 (I): HA 5.129 5.129 5.001 0.128 RESID 90 (I): C 170.904 170.904 173.114 -2.210 RESID 90 (I): CA 56.296 56.296 59.228 -2.932 RESID 90 (I): CB 38.617 38.617 42.086 -3.469 RESID 90 (I): H 9.351 9.351 8.824 0.527 RESID 91 (E): N 122.976 122.976 124.648 -1.672 RESID 91 (E): HA 5.160 5.160 4.948 0.212 RESID 91 (E): C 172.867 172.867 174.232 -1.365 RESID 91 (E): CA 52.217 52.217 54.821 -2.604 RESID 91 (E): CB 27.975 27.975 33.758 -5.784 RESID 91 (E): H 8.149 8.149 9.057 -0.908 RESID 92 (W): N 126.743 126.743 123.087 3.656 RESID 92 (W): HA 4.850 4.850 5.200 -0.350 RESID 92 (W): C 172.240 172.240 175.126 -2.886 RESID 92 (W): CA 53.806 53.806 56.596 -2.790 RESID 92 (W): CB 28.662 28.662 32.023 -3.361 RESID 92 (W): H 9.313 9.313 8.532 0.781 RESID 93 (E): N 126.797 126.797 120.412 6.385 RESID 93 (E): HA 3.474 3.474 3.930 -0.456 RESID 93 (E): C 172.908 172.908 176.252 -3.344 RESID 93 (E): CA 54.477 54.477 57.661 -3.184 RESID 93 (E): CB 24.124 24.124 28.829 -4.705 RESID 93 (E): H 8.797 8.797 9.188 -0.391 RESID 94 (K): N 108.122 108.122 110.550 -2.428 RESID 94 (K): HA 3.698 3.698 3.948 -0.250 RESID 94 (K): C 172.637 172.637 175.599 -2.962 RESID 94 (K): CA 55.159 55.159 57.427 -2.268 RESID 94 (K): CB 26.840 26.840 30.779 -3.938 RESID 94 (K): H 8.537 8.537 8.689 -0.152 RESID 95 (K): N 120.999 120.999 119.555 1.444 RESID 95 (K): HA 4.560 4.560 4.276 0.284 RESID 95 (K): C 171.572 171.572 174.907 -3.335 RESID 95 (K): CA 51.985 51.985 54.580 -2.595 RESID 95 (K): CB 32.730 32.730 34.828 -2.098 RESID 95 (K): H 7.820 7.820 7.774 0.046 RESID 96 (T): N 115.342 115.342 113.702 1.640 RESID 96 (T): HA 5.254 5.254 4.717 0.537 RESID 96 (T): C 171.518 171.518 172.704 -1.186 RESID 96 (T): CA 58.781 58.781 60.577 -1.796 RESID 96 (T): CB 67.391 67.391 71.383 -3.993 RESID 96 (T): H 7.781 7.781 7.811 -0.030 RESID 97 (Y): N 123.430 123.430 120.865 2.565 RESID 97 (Y): HA 4.760 4.760 4.618 0.142 RESID 97 (Y): C 170.444 170.444 174.041 -3.597 RESID 97 (Y): CA 53.354 53.354 56.572 -3.218 RESID 97 (Y): CB 39.756 39.756 40.976 -1.220 RESID 97 (Y): H 9.020 9.020 9.021 -0.001 RESID 98 (Q): N 122.635 122.635 119.716 2.919 RESID 98 (Q): HA 4.656 4.656 4.929 -0.273 RESID 98 (Q): C 169.901 169.901 173.919 -4.018 RESID 98 (Q): CA 52.894 52.894 54.886 -1.992 RESID 98 (Q): CB 27.974 27.974 31.214 -3.240 RESID 98 (Q): H 8.695 8.695 8.981 -0.286 RESID 99 (L): N 130.510 130.510 126.912 3.598 RESID 99 (L): HA 4.959 4.959 5.252 -0.293 RESID 99 (L): C 169.895 169.895 174.391 -4.496 RESID 99 (L): CA 50.180 50.180 53.356 -3.176 RESID 99 (L): CB 43.146 43.146 45.357 -2.211 RESID 99 (L): H 9.206 9.206 9.087 0.119 RESID 100 (D): N 129.093 129.093 127.601 1.492 RESID 100 (D): HA 5.105 5.105 4.836 0.269 RESID 100 (D): CA 49.501 49.501 53.503 -4.002 RESID 100 (D): CB 39.994 39.994 43.353 -3.359 RESID 100 (D): H 9.060 9.060 8.562 0.498 RESID 101 (L): N 119.756 119.756 118.725 1.031 RESID 101 (L): HA 5.192 5.192 5.399 -0.207 RESID 101 (L): C 171.718 171.718 174.308 -2.590 RESID 101 (L): CA 49.501 49.501 53.103 -3.602 RESID 101 (L): CB 42.006 42.006 45.273 -3.267 RESID 101 (L): H 8.536 8.536 7.853 0.683 RESID 102 (F): N 119.803 119.803 119.746 0.057 RESID 102 (F): HA 5.324 5.324 4.974 0.350 RESID 102 (F): CA 52.215 52.215 55.927 -3.712 RESID 102 (F): CB 39.528 39.528 42.160 -2.632 RESID 102 (F): H 8.733 8.733 8.538 0.195 RESID 103 (T): N 107.681 107.681 117.217 -9.536 RESID 103 (T): HA 5.646 5.646 4.851 0.795 RESID 103 (T): C 172.052 172.052 173.859 -1.807 RESID 103 (T): CA 55.611 55.611 60.715 -5.104 RESID 103 (T): CB 69.217 69.217 68.976 0.241 RESID 103 (T): H 7.940 7.940 8.248 -0.308 RESID 104 (A): N 121.958 121.958 129.895 -7.937 RESID 104 (A): HA 4.573 4.573 4.946 -0.373 RESID 104 (A): C 172.992 172.992 175.216 -2.224 RESID 104 (A): CA 47.683 47.683 50.126 -2.443 RESID 104 (A): CB 20.951 20.951 22.930 -1.979 RESID 104 (A): H 8.651 8.651 9.001 -0.350 RESID 105 (L): N 120.296 120.296 119.282 1.014 RESID 105 (L): HA 4.934 4.934 5.102 -0.168 RESID 105 (L): C 172.031 172.031 178.975 -6.944 RESID 105 (L): CA 50.859 50.859 53.200 -2.341 RESID 105 (L): CB 40.201 40.201 43.194 -2.993 RESID 105 (L): H 8.351 8.351 9.034 -0.683 RESID 106 (A): N 124.152 124.152 124.009 0.143 RESID 106 (A): HA 3.827 3.827 4.028 -0.201 RESID 106 (A): C 178.338 178.338 179.073 -0.735 RESID 106 (A): CA 54.032 54.032 55.317 -1.285 RESID 106 (A): CB 15.507 15.507 18.487 -2.980 RESID 106 (A): H 8.068 8.068 8.443 -0.375 RESID 107 (E): N 115.897 115.897 114.770 1.127 RESID 107 (E): HA 4.261 4.261 4.098 0.163 RESID 107 (E): C 174.892 174.892 176.518 -1.626 RESID 107 (E): CA 56.292 56.292 57.595 -1.303 RESID 107 (E): CB 26.159 26.159 28.865 -2.706 RESID 107 (E): H 9.664 9.664 8.771 0.893 RESID 108 (E): N 115.684 115.684 119.521 -3.837 RESID 108 (E): HA 4.512 4.512 4.300 0.212 RESID 108 (E): CA 52.671 52.671 55.546 -2.875 RESID 108 (E): CB 27.747 27.747 29.111 -1.364 RESID 108 (E): H 7.632 7.632 7.902 -0.270 RESID 109 (K): N 119.324 119.324 122.177 -2.853 RESID 109 (K): HA 3.843 3.843 4.194 -0.351 RESID 109 (K): C 169.839 169.839 176.016 -6.177 RESID 109 (K): CA 60.592 60.592 61.994 -1.402 RESID 109 (K): CB 28.655 28.655 31.027 -2.373 RESID 109 (K): H 7.552 7.552 7.415 0.137 RESID 110 (P): HA 3.925 3.925 4.452 -0.527 RESID 110 (P): C 174.285 174.285 179.272 -4.987 RESID 110 (P): CA 63.998 63.998 65.768 -1.770 RESID 110 (P): CB 27.747 27.747 31.361 -3.614 RESID 111 (Y): N 114.378 114.378 118.651 -4.273 RESID 111 (Y): HA 3.830 3.830 4.262 -0.432 RESID 111 (Y): C 176.584 176.584 177.886 -1.302 RESID 111 (Y): CA 56.745 56.745 60.527 -3.782 RESID 111 (Y): CB 33.638 33.638 37.080 -3.442 RESID 111 (Y): H 6.388 6.388 8.408 -2.020 RESID 112 (A): N 124.190 124.190 122.174 2.016 RESID 112 (A): HA 3.899 3.899 4.095 -0.196 RESID 112 (A): C 176.208 176.208 179.652 -3.444 RESID 112 (A): CA 52.667 52.667 55.431 -2.764 RESID 112 (A): CB 16.420 16.420 18.418 -1.998 RESID 112 (A): H 8.620 8.620 7.866 0.754 RESID 113 (I): N 118.663 118.663 118.946 -0.283 RESID 113 (I): HA 3.326 3.326 3.891 -0.565 RESID 113 (I): C 175.477 175.477 178.147 -2.670 RESID 113 (I): CA 64.221 64.221 63.802 0.419 RESID 113 (I): CB 35.664 35.664 36.859 -1.196 RESID 113 (I): H 8.640 8.640 7.922 0.718 RESID 114 (F): N 121.946 121.946 120.292 1.654 RESID 114 (F): HA 4.550 4.550 4.039 0.511 RESID 114 (F): C 175.372 175.372 177.715 -2.343 RESID 114 (F): CA 59.451 59.451 61.989 -2.538 RESID 114 (F): CB 37.723 37.723 38.659 -0.936 RESID 114 (F): H 7.777 7.777 8.681 -0.904 RESID 115 (H): N 118.270 118.270 120.089 -1.819 RESID 115 (H): HA 3.920 3.920 3.804 0.116 RESID 115 (H): C 174.328 174.328 176.653 -2.325 RESID 115 (H): CA 57.425 57.425 59.982 -2.557 RESID 115 (H): CB 30.010 30.010 29.994 0.016 RESID 115 (H): H 8.276 8.276 8.052 0.224 RESID 116 (F): N 109.884 109.884 114.484 -4.600 RESID 116 (F): HA 4.440 4.440 4.452 -0.012 RESID 116 (F): C 174.850 174.850 176.754 -1.904 RESID 116 (F): CA 57.199 57.199 59.307 -2.108 RESID 116 (F): CB 34.997 34.997 38.349 -3.353 RESID 116 (F): H 8.614 8.614 7.959 0.655 RESID 117 (T): N 116.995 116.995 113.204 3.791 RESID 117 (T): HA 4.309 4.309 4.011 0.298 RESID 117 (T): CA 64.224 64.224 65.661 -1.437 RESID 117 (T): CB 65.341 65.341 68.927 -3.586 RESID 117 (T): H 7.623 7.623 7.650 -0.027 RESID 118 (G): N 106.807 106.807 108.228 -1.421 RESID 118 (G): C 167.625 167.625 172.164 -4.539 RESID 118 (G): CA 41.569 41.569 44.934 -3.365 RESID 118 (G): H 6.897 6.897 8.400 -1.503 RESID 119 (P): HA 4.668 4.668 4.597 0.071 RESID 119 (P): C 174.690 174.690 176.501 -1.811 RESID 119 (P): CA 60.373 60.373 62.230 -1.857 RESID 119 (P): CB 32.051 32.051 32.629 -0.578 RESID 120 (V): N 122.263 122.263 126.413 -4.150 RESID 120 (V): HA 3.025 3.025 3.388 -0.363 RESID 120 (V): C 174.670 174.670 176.978 -2.308 RESID 120 (V): CA 64.901 64.901 65.164 -0.263 RESID 120 (V): CB 28.422 28.422 31.782 -3.360 RESID 120 (V): H 9.418 9.418 8.629 0.789 RESID 121 (S): N 113.164 113.164 114.884 -1.720 RESID 121 (S): HA 3.815 3.815 4.083 -0.268 RESID 121 (S): CA 58.791 58.791 61.865 -3.074 RESID 121 (S): CB 58.548 58.548 62.264 -3.716 RESID 121 (S): H 8.380 8.380 8.352 0.028 RESID 122 (Y): N 124.525 124.525 122.436 2.089 RESID 122 (Y): HA 4.177 4.177 4.141 0.036 RESID 122 (Y): C 173.262 173.262 177.151 -3.889 RESID 122 (Y): CA 56.524 56.524 60.808 -4.284 RESID 122 (Y): CB 36.811 36.811 38.077 -1.266 RESID 122 (Y): H 6.441 6.441 7.615 -1.174 RESID 123 (L): N 117.017 117.017 118.609 -1.592 RESID 123 (L): HA 3.506 3.506 3.529 -0.023 RESID 123 (L): C 176.772 176.772 178.709 -1.937 RESID 123 (L): CA 54.702 54.702 57.682 -2.980 RESID 123 (L): CB 37.952 37.952 41.116 -3.164 RESID 123 (L): H 7.416 7.416 6.955 0.461 RESID 124 (I): N 117.820 117.820 116.087 1.733 RESID 124 (I): HA 3.502 3.502 3.561 -0.059 RESID 124 (I): C 175.957 175.957 177.704 -1.747 RESID 124 (I): CA 62.871 62.871 64.612 -1.741 RESID 124 (I): CB 35.225 35.225 37.339 -2.114 RESID 124 (I): H 8.440 8.440 7.918 0.522 RESID 125 (R): N 120.740 120.740 120.764 -0.024 RESID 125 (R): HA 4.103 4.103 3.995 0.108 RESID 125 (R): C 176.813 176.813 178.393 -1.580 RESID 125 (R): CA 56.973 56.973 58.570 -1.597 RESID 125 (R): CB 27.288 27.288 29.630 -2.342 RESID 125 (R): H 7.086 7.086 7.616 -0.530 RESID 126 (I): N 122.126 122.126 119.939 2.187 RESID 126 (I): HA 3.413 3.413 3.296 0.117 RESID 126 (I): C 171.718 171.718 177.592 -5.874 RESID 126 (I): CA 59.917 59.917 63.464 -3.547 RESID 126 (I): CB 33.627 33.627 37.269 -3.642 RESID 126 (I): H 7.811 7.811 7.754 0.057 RESID 127 (R): N 119.063 119.063 120.753 -1.690 RESID 127 (R): HA 3.913 3.913 3.918 -0.005 RESID 127 (R): C 177.001 177.001 178.392 -1.391 RESID 127 (R): CA 57.659 57.659 59.711 -2.052 RESID 127 (R): CB 27.521 27.521 29.885 -2.364 RESID 127 (R): H 8.807 8.807 8.495 0.312 RESID 128 (A): N 122.268 122.268 120.641 1.627 RESID 128 (A): HA 4.182 4.182 4.152 0.030 RESID 128 (A): C 177.502 177.502 179.486 -1.984 RESID 128 (A): CA 52.443 52.443 54.849 -2.406 RESID 128 (A): CB 15.059 15.059 18.078 -3.019 RESID 128 (A): H 7.987 7.987 7.794 0.193 RESID 129 (A): N 121.273 121.273 122.007 -0.734 RESID 129 (A): HA 4.265 4.265 4.103 0.162 RESID 129 (A): C 178.735 178.735 179.952 -1.217 RESID 129 (A): CA 52.226 52.226 55.070 -2.844 RESID 129 (A): CB 15.512 15.512 18.463 -2.951 RESID 129 (A): H 7.528 7.528 7.668 -0.140 RESID 130 (L): N 118.557 118.557 118.549 0.008 RESID 130 (L): HA 4.205 4.205 4.026 0.179 RESID 130 (L): C 177.106 177.106 179.453 -2.347 RESID 130 (L): CA 54.709 54.709 58.121 -3.412 RESID 130 (L): CB 38.618 38.618 41.645 -3.027 RESID 130 (L): H 8.388 8.388 8.648 -0.260 RESID 131 (K): N 121.673 121.673 120.528 1.145 RESID 131 (K): HA 4.271 4.271 4.184 0.087 RESID 131 (K): C 177.440 177.440 179.148 -1.708 RESID 131 (K): CA 56.753 56.753 59.025 -2.272 RESID 131 (K): CB 29.557 29.557 31.951 -2.394 RESID 131 (K): H 8.325 8.325 8.006 0.319 RESID 132 (K): N 117.933 117.933 117.489 0.444 RESID 132 (K): HA 4.158 4.158 4.199 -0.041 RESID 132 (K): C 174.642 174.642 178.780 -4.138 RESID 132 (K): CA 56.065 56.065 57.656 -1.591 RESID 132 (K): CB 29.557 29.557 32.044 -2.487 RESID 132 (K): H 7.342 7.342 7.652 -0.310 RESID 133 (K): N 116.405 116.405 116.721 -0.316 RESID 133 (K): HA 4.417 4.417 4.333 0.084 RESID 133 (K): C 171.781 171.781 176.223 -4.442 RESID 133 (K): CA 52.443 52.443 56.119 -3.676 RESID 133 (K): CB 30.465 30.465 32.554 -2.089 RESID 133 (K): H 7.373 7.373 7.637 -0.264 RESID 134 (N): N 112.355 112.355 116.057 -3.702 RESID 134 (N): HA 4.339 4.339 4.384 -0.045 RESID 134 (N): C 171.133 171.133 173.339 -2.206 RESID 134 (N): CA 51.993 51.993 53.973 -1.980 RESID 134 (N): CB 34.091 34.091 36.852 -2.761 RESID 134 (N): H 7.969 7.969 7.716 0.253 RESID 135 (Y): N 114.995 114.995 117.738 -2.743 RESID 135 (Y): HA 5.705 5.705 5.326 0.379 RESID 135 (Y): C 173.556 173.556 174.169 -0.613 RESID 135 (Y): CA 53.351 53.351 56.791 -3.440 RESID 135 (Y): CB 39.756 39.756 43.352 -3.596 RESID 135 (Y): H 7.748 7.748 8.556 -0.808 RESID 136 (K): N 121.899 121.899 123.056 -1.157 RESID 136 (K): HA 4.636 4.636 4.826 -0.190 RESID 136 (K): C 170.632 170.632 174.438 -3.806 RESID 136 (K): CA 52.452 52.452 54.749 -2.297 RESID 136 (K): CB 33.182 33.182 36.299 -3.117 RESID 136 (K): H 9.319 9.319 9.041 0.278 RESID 137 (L): N 126.698 126.698 127.599 -0.901 RESID 137 (L): HA 5.372 5.372 4.660 0.712 RESID 137 (L): C 172.679 172.679 175.358 -2.679 RESID 137 (L): CA 50.631 50.631 54.940 -4.309 RESID 137 (L): CB 44.069 44.069 43.618 0.451 RESID 137 (L): H 8.856 8.856 8.715 0.141 RESID 138 (N): N 125.299 125.299 123.229 2.070 RESID 138 (N): HA 4.750 4.750 5.001 -0.251 RESID 138 (N): C 172.198 172.198 175.146 -2.948 RESID 138 (N): CA 49.727 49.727 52.948 -3.221 RESID 138 (N): CB 35.446 35.446 42.438 -6.992 RESID 138 (N): H 8.856 8.856 8.672 0.184 RESID 139 (Q): N 116.462 116.462 119.757 -3.295 RESID 139 (Q): HA 3.538 3.538 4.133 -0.596 RESID 139 (Q): C 171.363 171.363 175.288 -3.925 RESID 139 (Q): CA 54.480 54.480 58.095 -3.615 RESID 139 (Q): CB 23.668 23.668 28.642 -4.974 RESID 139 (Q): H 9.317 9.317 8.826 0.491 RESID 140 (Y): N 120.138 120.138 111.544 8.594 RESID 140 (Y): HA 4.507 4.507 4.628 -0.121 RESID 140 (Y): CA 54.480 54.480 57.885 -3.405 RESID 140 (Y): CB 35.452 35.452 39.492 -4.040 RESID 140 (Y): H 8.590 8.590 7.602 0.988 RESID 141 (G): N 105.529 105.529 104.400 1.129 RESID 141 (G): C 165.370 165.370 172.053 -6.683 RESID 141 (G): CA 41.566 41.566 45.023 -3.457 RESID 141 (G): H 7.236 7.236 7.573 -0.337 RESID 142 (L): N 119.237 119.237 119.989 -0.752 RESID 142 (L): HA 4.947 4.947 5.278 -0.331 RESID 142 (L): C 169.860 169.860 175.174 -5.314 RESID 142 (L): CA 50.180 50.180 53.207 -3.027 RESID 142 (L): CB 42.700 42.700 45.988 -3.288 RESID 142 (L): H 7.516 7.516 8.668 -1.152 RESID 143 (F): N 122.506 122.506 121.729 0.777 RESID 143 (F): HA 5.096 5.096 5.108 -0.012 RESID 143 (F): C 172.470 172.470 174.475 -2.005 RESID 143 (F): CA 53.571 53.571 57.088 -3.517 RESID 143 (F): CB 40.430 40.430 41.772 -1.342 RESID 143 (F): H 9.403 9.403 9.268 0.135 RESID 144 (K): N 122.899 122.899 125.442 -2.543 RESID 144 (K): HA 4.683 4.683 4.606 0.077 RESID 144 (K): C 174.224 174.224 176.819 -2.595 RESID 144 (K): CA 52.670 52.670 54.401 -1.731 RESID 144 (K): CB 31.598 31.598 32.936 -1.338 RESID 144 (K): H 8.931 8.931 9.117 -0.186 RESID 145 (N): N 126.562 126.562 126.049 0.513 RESID 145 (N): HA 4.250 4.250 4.388 -0.138 RESID 145 (N): CA 53.223 53.223 54.347 -1.124 RESID 145 (N): CB 34.577 34.577 37.564 -2.987 RESID 145 (N): H 9.225 9.225 8.651 0.574 RESID 146 (Q): N 112.109 112.109 112.087 0.022 RESID 146 (Q): HA 3.990 3.990 4.037 -0.047 RESID 146 (Q): CA 54.316 54.316 57.990 -3.675 RESID 146 (Q): CB 25.019 25.019 28.342 -3.323 RESID 146 (Q): H 8.869 8.869 8.835 0.034 RESID 147 (T): N 116.974 116.974 117.291 -0.317 RESID 147 (T): HA 4.560 4.560 4.477 0.083 RESID 147 (T): C 170.444 170.444 173.525 -3.081 RESID 147 (T): CA 59.235 59.235 61.932 -2.697 RESID 147 (T): CB 68.081 68.081 69.458 -1.377 RESID 147 (T): H 8.018 8.018 7.705 0.313 RESID 148 (L): N 130.060 130.060 130.765 -0.705 RESID 148 (L): HA 3.652 3.652 4.183 -0.531 RESID 148 (L): C 173.952 173.952 175.644 -1.692 RESID 148 (L): CA 53.120 53.120 54.975 -1.855 RESID 148 (L): CB 39.982 39.982 42.669 -2.687 RESID 148 (L): H 8.717 8.717 8.785 -0.068 RESID 149 (V): N 130.244 130.244 127.719 2.525 RESID 149 (V): HA 4.222 4.222 4.577 -0.355 RESID 149 (V): C 172.094 172.094 173.999 -1.905 RESID 149 (V): CA 56.970 56.970 58.841 -1.871 RESID 149 (V): CB 29.780 29.780 34.989 -5.209 RESID 149 (V): H 9.015 9.015 9.059 -0.044 RESID 150 (P): HA 4.534 4.534 4.450 0.084 RESID 150 (P): C 173.323 173.323 175.698 -2.375 RESID 150 (P): CA 59.697 59.697 62.438 -2.741 RESID 150 (P): CB 27.064 27.064 32.387 -5.323 RESID 151 (L): N 123.695 123.695 115.931 7.764 RESID 151 (L): HA 4.395 4.395 4.715 -0.320 RESID 151 (L): C 174.892 174.892 176.865 -1.973 RESID 151 (L): CA 51.545 51.545 53.380 -1.835 RESID 151 (L): CB 42.476 42.476 41.665 0.811 RESID 151 (L): H 7.941 7.941 8.236 -0.295 RESID 152 (K): N 126.881 126.881 122.649 4.232 RESID 152 (K): HA 4.505 4.505 4.433 0.072 RESID 152 (K): C 172.261 172.261 175.342 -3.081 RESID 152 (K): CA 52.335 52.335 56.266 -3.931 RESID 152 (K): CB 27.594 27.594 32.250 -4.656 RESID 152 (K): H 9.306 9.306 8.779 0.527 RESID 153 (I): N 114.198 114.198 116.845 -2.647 RESID 153 (I): HA 4.584 4.584 4.396 0.188 RESID 153 (I): C 173.075 173.075 173.790 -0.715 RESID 153 (I): CA 56.304 56.304 59.143 -2.839 RESID 153 (I): CB 39.979 39.979 40.759 -0.780 RESID 153 (I): H 7.154 7.154 7.671 -0.517 RESID 154 (T): N 111.055 111.055 113.564 -2.509 RESID 154 (T): HA 4.539 4.539 4.606 -0.067 RESID 154 (T): CA 59.704 59.704 62.161 -2.457 RESID 154 (T): CB 68.529 68.529 70.184 -1.655 RESID 154 (T): H 9.370 9.370 8.337 1.033 RESID 155 (T): N 111.163 111.163 116.458 -5.295 RESID 155 (T): HA 4.899 4.899 4.629 0.270 RESID 155 (T): C 172.081 172.081 174.977 -2.896 RESID 155 (T): CA 56.519 56.519 60.290 -3.771 RESID 155 (T): CB 70.667 70.667 71.375 -0.708 RESID 155 (T): H 7.692 7.692 7.578 0.114 RESID 156 (E): N 123.371 123.371 124.201 -0.830 RESID 156 (E): HA 3.758 3.758 3.980 -0.222 RESID 156 (E): CA 56.758 56.758 61.471 -4.713 RESID 156 (E): CB 26.873 26.873 29.451 -2.578 RESID 156 (E): H 9.411 9.411 9.034 0.377 RESID 157 (K): N 119.344 119.344 118.670 0.674 RESID 157 (K): HA 3.791 3.791 3.675 0.116 RESID 157 (K): C 175.957 175.957 178.723 -2.766 RESID 157 (K): CA 57.879 57.879 59.258 -1.379 RESID 157 (K): CB 29.768 29.768 31.303 -1.535 RESID 157 (K): H 8.238 8.238 8.301 -0.063 RESID 158 (E): N 117.820 117.820 119.344 -1.524 RESID 158 (E): HA 3.849 3.849 4.081 -0.232 RESID 158 (E): C 176.131 176.131 179.076 -2.945 RESID 158 (E): CA 56.296 56.296 58.856 -2.561 RESID 158 (E): CB 27.519 27.519 28.828 -1.309 RESID 158 (E): H 7.581 7.581 8.028 -0.447 RESID 159 (L): N 120.044 120.044 121.365 -1.321 RESID 159 (L): HA 3.637 3.637 4.004 -0.367 RESID 159 (L): C 173.681 173.681 178.498 -4.817 RESID 159 (L): CA 55.843 55.843 58.297 -2.454 RESID 159 (L): CB 38.381 38.381 41.793 -3.412 RESID 159 (L): H 7.576 7.576 8.093 -0.517 RESID 160 (I): N 117.708 117.708 116.553 1.155 RESID 160 (I): HA 3.182 3.182 3.566 -0.384 RESID 160 (I): C 174.328 174.328 177.724 -3.396 RESID 160 (I): CA 62.868 62.868 65.428 -2.560 RESID 160 (I): CB 35.893 35.893 37.133 -1.240 RESID 160 (I): H 7.823 7.823 8.445 -0.622 RESID 161 (K): N 117.822 117.822 120.268 -2.446 RESID 161 (K): HA 4.214 4.214 3.987 0.227 RESID 161 (K): C 178.212 178.212 179.075 -0.863 RESID 161 (K): CA 56.516 56.516 59.537 -3.021 RESID 161 (K): CB 29.333 29.333 32.248 -2.914 RESID 161 (K): H 7.435 7.435 8.293 -0.858 RESID 162 (E): N 121.391 121.391 120.046 1.345 RESID 162 (E): HA 3.960 3.960 4.027 -0.067 RESID 162 (E): C 175.978 175.978 178.106 -2.128 RESID 162 (E): CA 55.832 55.832 58.435 -2.603 RESID 162 (E): CB 26.156 26.156 29.328 -3.172 RESID 162 (E): H 8.255 8.255 7.837 0.418 RESID 163 (L): N 116.062 116.062 116.361 -0.299 RESID 163 (L): HA 3.949 3.949 3.942 0.007 RESID 163 (L): CA 52.671 52.671 55.748 -3.077 RESID 163 (L): CB 39.530 39.530 42.670 -3.140 RESID 163 (L): H 7.833 7.833 7.884 -0.051 RESID 164 (G): N 104.226 104.226 104.665 -0.439 RESID 164 (G): C 171.697 171.697 173.839 -2.142 RESID 164 (G): CA 42.242 42.242 44.762 -2.520 RESID 164 (G): H 7.620 7.620 7.849 -0.229 RESID 165 (F): N 118.516 118.516 118.248 0.268 RESID 165 (F): HA 4.862 4.862 4.941 -0.079 RESID 165 (F): C 171.843 171.843 174.877 -3.034 RESID 165 (F): CA 53.361 53.361 56.257 -2.896 RESID 165 (F): CB 38.621 38.621 41.082 -2.461 RESID 165 (F): H 7.333 7.333 8.214 -0.881 RESID 166 (T): N 116.657 116.657 114.077 2.580 RESID 166 (T): HA 4.138 4.138 4.523 -0.385 RESID 166 (T): C 171.739 171.739 173.316 -1.577 RESID 166 (T): CA 60.154 60.154 60.851 -0.697 RESID 166 (T): CB 67.148 67.148 70.569 -3.421 RESID 166 (T): H 8.514 8.514 8.696 -0.182 RESID 167 (Y): N 127.611 127.611 125.113 2.498 RESID 167 (Y): HA 4.040 4.040 4.657 -0.617 RESID 167 (Y): CA 58.110 58.110 57.795 0.315 RESID 167 (Y): CB 35.312 35.312 38.553 -3.241 RESID 167 (Y): H 8.995 8.995 8.702 0.293 RESID 168 (R): N 126.847 126.847 126.510 0.337 RESID 168 (R): HA 4.472 4.472 4.427 0.045 RESID 168 (R): C 172.971 172.971 174.301 -1.330 RESID 168 (R): CA 49.948 49.948 53.697 -3.749 RESID 168 (R): CB 30.236 30.236 32.381 -2.145 RESID 168 (R): H 7.205 7.205 8.536 -1.331 RESID 169 (I): N 120.147 120.147 118.893 1.254 RESID 169 (I): HA 4.126 4.126 4.408 -0.282 RESID 169 (I): C 172.031 172.031 175.782 -3.751 RESID 169 (I): CA 58.334 58.334 57.167 1.167 RESID 169 (I): CB 32.957 32.957 39.159 -6.202 RESID 169 (I): H 8.351 8.351 7.965 0.386 RESID 170 (P): HA 3.361 3.361 4.230 -0.869 RESID 170 (P): C 174.623 174.623 178.354 -3.731 RESID 170 (P): CA 64.454 64.454 64.734 -0.280 RESID 170 (P): CB 29.329 29.329 31.862 -2.533 RESID 171 (K): N 113.088 113.088 119.129 -6.041 RESID 171 (K): HA 4.295 4.295 4.049 0.246 RESID 171 (K): C 173.347 173.347 178.234 -4.887 RESID 171 (K): CA 55.167 55.167 59.308 -4.141 RESID 171 (K): CB 30.010 30.010 31.931 -1.921 RESID 171 (K): H 8.334 8.334 8.340 -0.006 RESID 172 (K): N 116.602 116.602 116.691 -0.089 RESID 172 (K): HA 4.320 4.320 4.356 -0.036 RESID 172 (K): C 172.867 172.867 175.717 -2.850 RESID 172 (K): CA 51.763 51.763 53.991 -2.228 RESID 172 (K): CB 30.010 30.010 32.825 -2.815 RESID 172 (K): H 7.806 7.806 7.494 0.312 RESID 173 (R): N 121.494 121.494 118.934 2.560 RESID 173 (R): HA 3.404 3.404 3.799 -0.395 RESID 173 (R): C 170.089 170.089 174.798 -4.709 RESID 173 (R): CA 54.713 54.713 56.624 -1.911 RESID 173 (R): CB 26.837 26.837 29.838 -3.001 RESID 173 (R): H 6.852 6.852 7.425 -0.573 N HA C CA CB H RESID 3 (T): 1.366 0.077 -2.729 -1.567 -2.878 0.407 RESID 4 (L): -1.832 -0.102 -2.937 -2.638 -3.820 -0.485 RESID 5 (I): 0.419 -0.002 -2.280 -3.272 -2.060 -0.333 RESID 6 (Q): 1.062 -0.020 -2.766 -3.167 -1.787 -0.194 RESID 7 (G): -1.301 ----- -4.193 -2.672 ----- -0.120 RESID 8 (K): -1.770 -0.338 -1.840 -1.082 -2.546 0.542 RESID 9 (K): 0.223 -0.100 -1.939 -2.324 -2.909 0.053 RESID 10 (I): 3.910 -0.921 -2.558 -2.453 -3.396 -0.570 RESID 11 (V): -2.034 -0.281 -3.288 -1.735 -3.005 -0.366 RESID 12 (N): -1.905 0.011 ----- -2.495 -2.384 -0.118 RESID 13 (H): 0.154 -0.109 -2.869 -2.915 -0.721 0.094 RESID 14 (L): -3.184 -0.146 -3.242 -3.608 -2.252 -0.290 RESID 15 (R): -2.497 -0.286 -4.280 -1.649 -2.751 -0.687 RESID 16 (S): -6.211 0.345 -1.238 -5.910 -1.677 -0.817 RESID 17 (R): 3.927 -0.053 0.775 -0.604 -0.829 0.316 RESID 18 (L): 1.855 0.427 -1.947 -2.022 -2.114 1.347 RESID 19 (A): 1.110 -0.035 -4.209 -3.025 -1.002 0.036 RESID 20 (F): -6.827 0.455 -3.246 -2.500 -2.251 -0.273 RESID 21 (E): 2.576 -0.224 -2.730 -2.198 -3.600 -1.330 RESID 22 (Y): 0.810 -0.115 -2.937 -3.296 -3.380 -0.283 RESID 23 (N): 1.690 -0.088 -2.390 -3.078 -3.357 -0.172 RESID 24 (G): 0.176 ----- -3.204 -2.371 ----- 0.420 RESID 25 (Q): -1.340 -0.026 -4.268 -3.352 -0.393 -0.405 RESID 26 (L): -0.747 -0.228 -3.474 -2.932 -3.618 -0.141 RESID 27 (I): 4.836 -0.316 -1.896 -1.319 -3.704 -0.140 RESID 28 (K): -2.253 -0.336 -1.774 -1.494 -2.419 -0.276 RESID 29 (I): 3.525 -0.378 -1.351 -2.277 -2.885 -0.610 RESID 30 (L): 7.800 -1.160 ----- -0.025 -4.665 0.891 RESID 31 (S): 2.624 -0.128 ----- -1.404 -2.957 -0.222 RESID 32 (K): -3.858 0.060 -3.809 -3.238 -3.977 0.146 RESID 33 (N): 4.502 0.068 -0.174 -3.954 -5.265 0.065 RESID 34 (I): -0.696 -0.061 -1.683 -2.288 -3.416 0.096 RESID 35 (V): 1.734 -0.037 -1.894 -2.822 -1.898 0.427 RESID 36 (A): -1.633 -0.016 -2.412 -1.430 -3.096 0.147 RESID 37 (V): -1.979 0.058 -1.944 -2.723 -4.333 -0.275 RESID 38 (G): -1.219 ----- -2.461 -1.971 ----- 0.238 RESID 39 (S): -2.087 -0.024 ----- -3.732 -2.957 -0.498 RESID 40 (L): 1.990 -0.055 -0.209 -0.908 -1.100 0.110 RESID 41 (R): 4.029 -0.179 -3.702 -1.876 -3.628 -0.922 RESID 42 (R): -5.194 -0.590 -5.493 -1.893 -3.552 -0.663 RESID 43 (E): -2.373 -0.396 -1.977 -2.900 -3.884 -0.170 RESID 44 (E): -0.467 -0.287 -4.956 -0.150 -4.543 -0.723 RESID 45 (K): -5.456 -0.487 -1.916 -1.497 -2.798 -0.649 RESID 46 (M): -2.267 0.213 -3.242 -5.193 -4.104 0.204 RESID 47 (L): -3.853 -0.019 -3.537 -3.986 -4.776 0.595 RESID 48 (N): 5.250 -0.185 -2.784 -0.998 -5.094 1.198 RESID 49 (D): 2.152 -0.888 ----- -3.692 -4.790 -0.019 RESID 50 (V): -4.541 -0.245 -4.902 -1.774 -2.950 -0.694 RESID 51 (D): -0.207 -0.194 ----- -2.671 -3.684 0.361 RESID 52 (L): 7.374 -0.377 -4.449 -4.113 -1.756 0.439 RESID 53 (L): 7.071 -0.502 ----- -2.867 -0.819 0.216 RESID 54 (I): 4.822 0.128 -3.116 -4.042 -1.443 0.143 RESID 55 (I): -2.068 0.237 -2.177 -5.349 -4.488 0.569 RESID 56 (V): 3.513 -0.313 ----- -1.870 -2.860 0.299 RESID 57 (P): ----- -0.070 -2.220 -1.376 -2.053 ----- RESID 58 (E): -3.831 0.254 -3.026 -3.151 -2.644 -1.118 RESID 59 (K): 1.415 -0.104 -1.964 -2.612 -3.031 0.196 RESID 60 (K): -1.867 0.298 -3.759 -2.838 -2.940 1.315 RESID 61 (L): -3.376 0.668 -3.572 -4.303 -2.176 -0.287 RESID 62 (L): -0.163 -0.103 ----- -1.356 -2.718 -0.343 RESID 63 (K): -3.238 -0.069 -5.913 -3.408 -3.456 0.512 RESID 64 (H): -3.055 0.105 -2.941 -3.980 0.394 -0.031 RESID 65 (V): 1.011 -0.135 -2.909 -0.731 -2.903 -0.145 RESID 66 (L): -5.118 -0.030 -1.793 -1.816 -4.955 1.452 RESID 67 (P): ----- 0.197 -3.615 -2.183 -2.982 ----- RESID 68 (N): -4.899 0.197 ----- -4.424 -3.605 -1.081 RESID 69 (I): -0.841 -0.014 -2.834 -3.028 -4.366 -1.596 RESID 70 (R): -0.844 -0.261 -1.930 -3.349 -4.100 -0.252 RESID 71 (I): -1.044 -0.172 -2.034 -1.260 -6.148 -1.177 RESID 72 (K): 1.902 -0.202 -2.195 -1.282 -1.660 0.414 RESID 73 (G): 0.877 ----- -2.986 -1.836 ----- 0.308 RESID 74 (L): 0.084 0.295 -2.466 -2.828 -3.541 -0.327 RESID 75 (S): -0.021 -0.275 -2.601 -2.454 -2.551 0.438 RESID 76 (F): -3.439 0.125 -3.470 -2.027 -1.930 -0.050 RESID 77 (S): 0.155 -0.028 ----- -3.303 -2.039 0.106 RESID 78 (V): -0.997 -0.111 -2.200 -1.775 -2.716 0.378 RESID 79 (K): 1.349 -0.354 -0.605 -0.412 -6.572 0.022 RESID 80 (V): -4.398 -0.067 ----- -2.034 -2.692 -0.827 RESID 81 (C): 0.953 -0.009 -3.988 -1.278 -4.068 -0.048 RESID 82 (G): 3.418 ----- -5.996 -4.878 ----- -0.298 RESID 83 (E): -6.172 -0.325 -1.951 -0.922 -1.792 -0.454 RESID 84 (R): -2.896 0.201 -1.915 -3.834 -1.942 0.019 RESID 85 (K): -1.861 0.556 -3.217 -3.591 -1.645 -1.215 RESID 86 (C): 9.138 0.109 -5.291 -4.272 -2.817 0.803 RESID 87 (V): 3.517 0.329 -2.050 -2.329 -3.382 -0.305 RESID 88 (L): 1.359 -0.175 -2.025 -3.234 -4.363 0.461 RESID 89 (F): -3.839 0.216 0.652 -2.646 -5.717 0.251 RESID 90 (I): -1.061 0.128 -2.210 -2.932 -3.469 0.527 RESID 91 (E): -1.672 0.212 -1.365 -2.604 -5.784 -0.908 RESID 92 (W): 3.656 -0.350 -2.886 -2.790 -3.361 0.781 RESID 93 (E): 6.385 -0.456 -3.344 -3.184 -4.705 -0.391 RESID 94 (K): -2.428 -0.250 -2.962 -2.268 -3.938 -0.152 RESID 95 (K): 1.444 0.284 -3.335 -2.595 -2.098 0.046 RESID 96 (T): 1.640 0.537 -1.186 -1.796 -3.993 -0.030 RESID 97 (Y): 2.565 0.142 -3.597 -3.218 -1.220 -0.001 RESID 98 (Q): 2.919 -0.273 -4.018 -1.992 -3.240 -0.286 RESID 99 (L): 3.598 -0.293 -4.496 -3.176 -2.211 0.119 RESID 100 (D): 1.492 0.269 ----- -4.002 -3.359 0.498 RESID 101 (L): 1.031 -0.207 -2.590 -3.602 -3.267 0.683 RESID 102 (F): 0.057 0.350 ----- -3.712 -2.632 0.195 RESID 103 (T): -9.536 0.795 -1.807 -5.104 0.241 -0.308 RESID 104 (A): -7.937 -0.373 -2.224 -2.443 -1.979 -0.350 RESID 105 (L): 1.014 -0.168 -6.944 -2.341 -2.993 -0.683 RESID 106 (A): 0.143 -0.201 -0.735 -1.285 -2.980 -0.375 RESID 107 (E): 1.127 0.163 -1.626 -1.303 -2.706 0.893 RESID 108 (E): -3.837 0.212 ----- -2.875 -1.364 -0.270 RESID 109 (K): -2.853 -0.351 -6.177 -1.402 -2.373 0.137 RESID 110 (P): ----- -0.527 -4.987 -1.770 -3.614 ----- RESID 111 (Y): -4.273 -0.432 -1.302 -3.782 -3.442 -2.020 RESID 112 (A): 2.016 -0.196 -3.444 -2.764 -1.998 0.754 RESID 113 (I): -0.283 -0.565 -2.670 0.419 -1.196 0.718 RESID 114 (F): 1.654 0.511 -2.343 -2.538 -0.936 -0.904 RESID 115 (H): -1.819 0.116 -2.325 -2.557 0.016 0.224 RESID 116 (F): -4.600 -0.012 -1.904 -2.108 -3.353 0.655 RESID 117 (T): 3.791 0.298 ----- -1.437 -3.586 -0.027 RESID 118 (G): -1.421 ----- -4.539 -3.365 ----- -1.503 RESID 119 (P): ----- 0.071 -1.811 -1.857 -0.578 ----- RESID 120 (V): -4.150 -0.363 -2.308 -0.263 -3.360 0.789 RESID 121 (S): -1.720 -0.268 ----- -3.074 -3.716 0.028 RESID 122 (Y): 2.089 0.036 -3.889 -4.284 -1.266 -1.174 RESID 123 (L): -1.592 -0.023 -1.937 -2.980 -3.164 0.461 RESID 124 (I): 1.733 -0.059 -1.747 -1.741 -2.114 0.522 RESID 125 (R): -0.024 0.108 -1.580 -1.597 -2.342 -0.530 RESID 126 (I): 2.187 0.117 -5.874 -3.547 -3.642 0.057 RESID 127 (R): -1.690 -0.005 -1.391 -2.052 -2.364 0.312 RESID 128 (A): 1.627 0.030 -1.984 -2.406 -3.019 0.193 RESID 129 (A): -0.734 0.162 -1.217 -2.844 -2.951 -0.140 RESID 130 (L): 0.008 0.179 -2.347 -3.412 -3.027 -0.260 RESID 131 (K): 1.145 0.087 -1.708 -2.272 -2.394 0.319 RESID 132 (K): 0.444 -0.041 -4.138 -1.591 -2.487 -0.310 RESID 133 (K): -0.316 0.084 -4.442 -3.676 -2.089 -0.264 RESID 134 (N): -3.702 -0.045 -2.206 -1.980 -2.761 0.253 RESID 135 (Y): -2.743 0.379 -0.613 -3.440 -3.596 -0.808 RESID 136 (K): -1.157 -0.190 -3.806 -2.297 -3.117 0.278 RESID 137 (L): -0.901 0.712 -2.679 -4.309 0.451 0.141 RESID 138 (N): 2.070 -0.251 -2.948 -3.221 -6.992 0.184 RESID 139 (Q): -3.295 -0.596 -3.925 -3.615 -4.974 0.491 RESID 140 (Y): 8.594 -0.121 ----- -3.405 -4.040 0.988 RESID 141 (G): 1.129 ----- -6.683 -3.457 ----- -0.337 RESID 142 (L): -0.752 -0.331 -5.314 -3.027 -3.288 -1.152 RESID 143 (F): 0.777 -0.012 -2.005 -3.517 -1.342 0.135 RESID 144 (K): -2.543 0.077 -2.595 -1.731 -1.338 -0.186 RESID 145 (N): 0.513 -0.138 ----- -1.124 -2.987 0.574 RESID 146 (Q): 0.022 -0.047 ----- -3.675 -3.323 0.034 RESID 147 (T): -0.317 0.083 -3.081 -2.697 -1.377 0.313 RESID 148 (L): -0.705 -0.531 -1.692 -1.855 -2.687 -0.068 RESID 149 (V): 2.525 -0.355 -1.905 -1.871 -5.209 -0.044 RESID 150 (P): ----- 0.084 -2.375 -2.741 -5.323 ----- RESID 151 (L): 7.764 -0.320 -1.973 -1.835 0.811 -0.295 RESID 152 (K): 4.232 0.072 -3.081 -3.931 -4.656 0.527 RESID 153 (I): -2.647 0.188 -0.715 -2.839 -0.780 -0.517 RESID 154 (T): -2.509 -0.067 ----- -2.457 -1.655 1.033 RESID 155 (T): -5.295 0.270 -2.896 -3.771 -0.708 0.114 RESID 156 (E): -0.830 -0.222 ----- -4.713 -2.578 0.377 RESID 157 (K): 0.674 0.116 -2.766 -1.379 -1.535 -0.063 RESID 158 (E): -1.524 -0.232 -2.945 -2.561 -1.309 -0.447 RESID 159 (L): -1.321 -0.367 -4.817 -2.454 -3.412 -0.517 RESID 160 (I): 1.155 -0.384 -3.396 -2.560 -1.240 -0.622 RESID 161 (K): -2.446 0.227 -0.863 -3.021 -2.914 -0.858 RESID 162 (E): 1.345 -0.067 -2.128 -2.603 -3.172 0.418 RESID 163 (L): -0.299 0.007 ----- -3.077 -3.140 -0.051 RESID 164 (G): -0.439 ----- -2.142 -2.520 ----- -0.229 RESID 165 (F): 0.268 -0.079 -3.034 -2.896 -2.461 -0.881 RESID 166 (T): 2.580 -0.385 -1.577 -0.697 -3.421 -0.182 RESID 167 (Y): 2.498 -0.617 ----- 0.315 -3.241 0.293 RESID 168 (R): 0.337 0.045 -1.330 -3.749 -2.145 -1.331 RESID 169 (I): 1.254 -0.282 -3.751 1.167 -6.202 0.386 RESID 170 (P): ----- -0.869 -3.731 -0.280 -2.533 ----- RESID 171 (K): -6.041 0.246 -4.887 -4.141 -1.921 -0.006 RESID 172 (K): -0.089 -0.036 -2.850 -2.228 -2.815 0.312 RESID 173 (R): 2.560 -0.395 -4.709 -1.911 -3.001 -0.573 DATA CS_STAT_INFO N RMS: 3.182 ppm Count: 166 Average Difference: 0.110 +/- 3.190 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 180 Average Difference: 0.079 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 3.134 ppm Count: 148 Average Difference: 2.824 +/- 1.364 ppm DATA CS_STAT_INFO CA RMS: 2.797 ppm Count: 172 Average Difference: 2.551 +/- 1.151 ppm DATA CS_STAT_INFO CB RMS: 3.168 ppm Count: 164 Average Difference: 2.864 +/- 1.359 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 166 Average Difference: 0.056 +/- 0.588 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.190 121.190 119.337 1.853 RESID 2 (L): HA 4.872 4.872 4.951 -0.079 RESID 2 (L): C 171.175 171.175 175.890 -4.715 RESID 2 (L): CA 51.936 51.936 53.717 -1.781 RESID 2 (L): CB 40.888 40.888 43.922 -3.034 RESID 2 (L): H 9.067 9.067 8.635 0.432 RESID 3 (T): N 112.138 112.138 112.515 -0.377 RESID 3 (T): HA 4.942 4.942 4.852 0.090 RESID 3 (T): C 172.982 172.982 175.640 -2.658 RESID 3 (T): CA 58.402 58.402 59.917 -1.515 RESID 3 (T): CB 68.621 68.621 71.431 -2.811 RESID 3 (T): H 8.542 8.542 8.123 0.419 RESID 4 (L): N 121.822 121.822 123.485 -1.663 RESID 4 (L): HA 3.981 3.981 4.063 -0.082 RESID 4 (L): C 175.540 175.540 178.444 -2.904 RESID 4 (L): CA 55.906 55.906 58.493 -2.587 RESID 4 (L): CB 37.757 37.757 41.415 -3.658 RESID 4 (L): H 7.674 7.674 7.976 -0.302 RESID 5 (I): N 114.871 114.871 117.504 -2.633 RESID 5 (I): HA 3.699 3.699 3.731 -0.032 RESID 5 (I): C 175.606 175.606 177.527 -1.921 RESID 5 (I): CA 61.459 61.459 63.684 -2.225 RESID 5 (I): CB 35.073 35.073 37.562 -2.489 RESID 5 (I): H 7.698 7.698 8.026 -0.328 RESID 6 (Q): N 121.263 121.263 119.517 1.746 RESID 6 (Q): HA 4.026 4.026 4.014 0.012 RESID 6 (Q): C 175.895 175.895 178.498 -2.603 RESID 6 (Q): CA 56.026 56.026 59.077 -3.051 RESID 6 (Q): CB 26.426 26.426 28.206 -1.780 RESID 6 (Q): H 7.724 7.724 7.975 -0.251 RESID 7 (G): N 106.718 106.718 107.228 -0.510 RESID 7 (G): C 172.052 172.052 176.036 -3.984 RESID 7 (G): CA 44.696 44.696 47.082 -2.386 RESID 7 (G): H 8.613 8.613 8.760 -0.147 RESID 8 (K): N 120.263 120.263 122.332 -2.069 RESID 8 (K): HA 3.764 3.764 4.073 -0.309 RESID 8 (K): C 176.772 176.772 178.422 -1.650 RESID 8 (K): CA 57.835 57.835 58.758 -0.923 RESID 8 (K): CB 29.780 29.780 32.080 -2.300 RESID 8 (K): H 8.402 8.402 7.875 0.527 RESID 9 (K): N 120.310 120.310 120.037 0.273 RESID 9 (K): HA 4.004 4.004 4.026 -0.022 RESID 9 (K): C 177.064 177.064 178.843 -1.779 RESID 9 (K): CA 57.266 57.266 59.862 -2.596 RESID 9 (K): CB 29.788 29.788 32.433 -2.645 RESID 9 (K): H 7.853 7.853 7.885 -0.032 RESID 10 (I): N 121.456 121.456 117.357 4.099 RESID 10 (I): HA 2.761 2.761 3.588 -0.827 RESID 10 (I): C 175.080 175.080 177.692 -2.612 RESID 10 (I): CA 62.706 62.706 64.933 -2.227 RESID 10 (I): CB 34.328 34.328 37.607 -3.279 RESID 10 (I): H 7.932 7.932 8.372 -0.440 RESID 11 (V): N 119.577 119.577 121.786 -2.209 RESID 11 (V): HA 3.172 3.172 3.509 -0.337 RESID 11 (V): C 174.412 174.412 177.792 -3.380 RESID 11 (V): CA 65.427 65.427 67.473 -2.046 RESID 11 (V): CB 28.364 28.364 31.124 -2.760 RESID 11 (V): H 8.082 8.082 8.427 -0.345 RESID 12 (N): N 115.867 115.867 117.577 -1.710 RESID 12 (N): HA 4.289 4.289 4.346 -0.057 RESID 12 (N): CA 53.756 53.756 56.475 -2.719 RESID 12 (N): CB 35.670 35.670 38.404 -2.734 RESID 12 (N): H 7.879 7.879 8.080 -0.201 RESID 13 (H): N 119.426 119.426 119.384 0.042 RESID 13 (H): HA 4.228 4.228 4.413 -0.185 RESID 13 (H): C 175.080 175.080 178.360 -3.280 RESID 13 (H): CA 56.816 56.816 59.160 -2.344 RESID 13 (H): CB 29.333 29.333 30.196 -0.863 RESID 13 (H): H 7.838 7.838 8.039 -0.201 RESID 14 (L): N 115.777 115.777 120.245 -4.468 RESID 14 (L): HA 3.794 3.794 3.987 -0.193 RESID 14 (L): C 176.396 176.396 179.232 -2.836 RESID 14 (L): CA 54.433 54.433 58.246 -3.813 RESID 14 (L): CB 39.472 39.472 41.754 -2.282 RESID 14 (L): H 8.381 8.381 8.818 -0.437 RESID 15 (R): N 115.213 115.213 117.672 -2.459 RESID 15 (R): HA 3.842 3.842 4.097 -0.255 RESID 15 (R): C 173.493 173.493 178.370 -4.877 RESID 15 (R): CA 57.495 57.495 58.979 -1.484 RESID 15 (R): CB 27.320 27.320 30.052 -2.732 RESID 15 (R): H 7.946 7.946 8.730 -0.784 RESID 16 (S): N 108.680 108.680 115.025 -6.345 RESID 16 (S): HA 4.808 4.808 4.281 0.527 RESID 16 (S): C 173.431 173.431 175.227 -1.796 RESID 16 (S): CA 54.776 54.776 60.611 -5.835 RESID 16 (S): CB 61.538 61.538 62.849 -1.311 RESID 16 (S): H 7.020 7.020 7.963 -0.943 RESID 17 (R): N 122.175 122.175 118.640 3.535 RESID 17 (R): HA 4.490 4.490 4.528 -0.038 RESID 17 (R): C 175.623 175.623 175.275 0.348 RESID 17 (R): CA 54.094 54.094 55.111 -1.016 RESID 17 (R): CB 30.153 30.153 30.995 -0.842 RESID 17 (R): H 7.806 7.806 7.501 0.305 RESID 18 (L): N 121.998 121.998 120.874 1.124 RESID 18 (L): HA 4.951 4.951 4.560 0.391 RESID 18 (L): C 173.577 173.577 175.600 -2.023 RESID 18 (L): CA 52.393 52.393 54.609 -2.216 RESID 18 (L): CB 41.783 41.783 43.776 -1.993 RESID 18 (L): H 8.806 8.806 7.372 1.434 RESID 19 (A): N 125.776 125.776 124.561 1.215 RESID 19 (A): HA 5.036 5.036 5.042 -0.006 RESID 19 (A): C 171.092 171.092 175.243 -4.151 RESID 19 (A): CA 48.551 48.551 51.630 -3.079 RESID 19 (A): CB 21.215 21.215 22.211 -0.996 RESID 19 (A): H 8.684 8.684 8.695 -0.011 RESID 20 (F): N 113.856 113.856 119.821 -5.965 RESID 20 (F): HA 5.479 5.479 5.020 0.459 RESID 20 (F): C 169.797 169.797 173.243 -3.446 RESID 20 (F): CA 53.416 53.416 55.285 -1.869 RESID 20 (F): CB 39.770 39.770 42.103 -2.333 RESID 20 (F): H 8.827 8.827 9.019 -0.192 RESID 21 (E): N 122.295 122.295 121.187 1.108 RESID 21 (E): HA 4.908 4.908 5.010 -0.102 RESID 21 (E): C 172.052 172.052 174.493 -2.441 RESID 21 (E): CA 52.621 52.621 54.670 -2.049 RESID 21 (E): CB 28.960 28.960 33.700 -4.740 RESID 21 (E): H 7.853 7.853 9.026 -1.173 RESID 22 (Y): N 125.594 125.594 127.109 -1.515 RESID 22 (Y): HA 4.738 4.738 4.916 -0.178 RESID 22 (Y): C 172.070 172.070 175.051 -2.981 RESID 22 (Y): CA 53.301 53.301 56.592 -3.291 RESID 22 (Y): CB 38.353 38.353 40.858 -2.505 RESID 22 (Y): H 8.847 8.847 9.312 -0.465 RESID 23 (N): N 127.898 127.898 127.737 0.161 RESID 23 (N): HA 4.039 4.039 4.185 -0.146 RESID 23 (N): C 172.679 172.679 175.210 -2.531 RESID 23 (N): CA 50.694 50.694 53.619 -2.925 RESID 23 (N): CB 34.179 34.179 36.662 -2.483 RESID 23 (N): H 8.991 8.991 9.337 -0.346 RESID 24 (G): N 103.320 103.320 102.545 0.775 RESID 24 (G): C 170.925 170.925 174.096 -3.171 RESID 24 (G): CA 42.653 42.653 45.055 -2.402 RESID 24 (G): H 8.586 8.586 8.623 -0.037 RESID 25 (Q): N 119.296 119.296 120.409 -1.113 RESID 25 (Q): HA 4.505 4.505 4.519 -0.014 RESID 25 (Q): C 170.942 170.942 174.911 -3.969 RESID 25 (Q): CA 50.922 50.922 54.101 -3.179 RESID 25 (Q): CB 28.886 28.886 29.768 -0.882 RESID 25 (Q): H 7.625 7.625 7.980 -0.355 RESID 26 (L): N 124.194 124.194 125.696 -1.502 RESID 26 (L): HA 4.391 4.391 4.613 -0.222 RESID 26 (L): C 173.159 173.159 176.450 -3.291 RESID 26 (L): CA 51.717 51.717 54.542 -2.825 RESID 26 (L): CB 39.248 39.248 42.735 -3.487 RESID 26 (L): H 8.450 8.450 8.676 -0.226 RESID 27 (I): N 130.251 130.251 125.252 4.999 RESID 27 (I): HA 3.932 3.932 4.265 -0.333 RESID 27 (I): C 172.407 172.407 174.255 -1.848 RESID 27 (I): CA 57.041 57.041 58.425 -1.384 RESID 27 (I): CB 33.955 33.955 37.746 -3.791 RESID 27 (I): H 8.914 8.914 9.046 -0.132 RESID 28 (K): N 125.650 125.650 127.558 -1.908 RESID 28 (K): HA 4.057 4.057 4.338 -0.281 RESID 28 (K): C 173.952 173.952 175.821 -1.869 RESID 28 (K): CA 54.553 54.553 56.584 -2.031 RESID 28 (K): CB 30.004 30.004 32.658 -2.654 RESID 28 (K): H 8.231 8.231 8.514 -0.283 RESID 29 (I): N 125.802 125.802 122.858 2.944 RESID 29 (I): HA 4.176 4.176 4.458 -0.282 RESID 29 (I): C 173.075 173.075 174.261 -1.186 RESID 29 (I): CA 57.949 57.949 60.155 -2.206 RESID 29 (I): CB 35.222 35.222 38.834 -3.612 RESID 29 (I): H 8.082 8.082 8.634 -0.552 RESID 30 (L): N 128.750 128.750 124.868 3.882 RESID 30 (L): HA 4.259 4.259 5.143 -0.884 RESID 30 (L): CA 52.280 52.280 52.882 -0.602 RESID 30 (L): CB 39.323 39.323 44.971 -5.647 RESID 30 (L): H 8.980 8.980 8.408 0.572 RESID 31 (S): N 117.327 117.327 116.151 1.176 RESID 31 (S): HA 4.139 4.139 4.350 -0.211 RESID 31 (S): CA 58.966 58.966 60.896 -1.930 RESID 31 (S): CB 60.122 60.122 63.080 -2.958 RESID 31 (S): H 8.651 8.651 8.880 -0.229 RESID 32 (K): N 115.443 115.443 120.006 -4.563 RESID 32 (K): HA 4.219 4.219 4.126 0.093 RESID 32 (K): C 173.389 173.389 176.515 -3.126 RESID 32 (K): CA 55.003 55.003 57.971 -2.968 RESID 32 (K): CB 28.513 28.513 32.328 -3.815 RESID 32 (K): H 8.055 8.055 7.864 0.191 RESID 33 (N): N 118.614 118.614 115.190 3.424 RESID 33 (N): HA 4.907 4.907 4.887 0.020 RESID 33 (N): C 173.322 173.322 173.248 0.074 RESID 33 (N): CA 49.679 49.679 53.641 -3.962 RESID 33 (N): CB 36.117 36.117 41.614 -5.497 RESID 33 (N): H 7.952 7.952 7.961 -0.009 RESID 34 (I): N 119.203 119.203 119.199 0.004 RESID 34 (I): HA 4.789 4.789 4.941 -0.152 RESID 34 (I): C 172.867 172.867 174.269 -1.402 RESID 34 (I): CA 58.169 58.169 60.067 -1.898 RESID 34 (I): CB 37.310 37.310 41.618 -4.308 RESID 34 (I): H 7.425 7.425 7.380 0.045 RESID 35 (V): N 128.698 128.698 124.881 3.817 RESID 35 (V): HA 4.346 4.346 4.409 -0.063 RESID 35 (V): C 172.386 172.386 174.356 -1.970 RESID 35 (V): CA 57.727 57.727 60.025 -2.298 RESID 35 (V): CB 32.986 32.986 35.507 -2.521 RESID 35 (V): H 9.546 9.546 8.996 0.550 RESID 36 (A): N 129.945 129.945 130.230 -0.285 RESID 36 (A): HA 4.573 4.573 4.577 -0.004 RESID 36 (A): C 174.036 174.036 176.487 -2.451 RESID 36 (A): CA 50.355 50.355 51.482 -1.127 RESID 36 (A): CB 16.239 16.239 19.441 -3.202 RESID 36 (A): H 8.742 8.742 8.547 0.195 RESID 37 (V): N 116.124 116.124 117.845 -1.721 RESID 37 (V): HA 4.558 4.558 4.443 0.115 RESID 37 (V): C 172.240 172.240 174.421 -2.181 RESID 37 (V): CA 57.153 57.153 60.192 -3.039 RESID 37 (V): CB 30.302 30.302 34.360 -4.058 RESID 37 (V): H 8.395 8.395 8.725 -0.330 RESID 38 (G): N 108.362 108.362 110.511 -2.149 RESID 38 (G): C 171.906 171.906 174.535 -2.629 RESID 38 (G): CA 43.561 43.561 45.552 -1.991 RESID 38 (G): H 8.191 8.191 7.991 0.200 RESID 39 (S): N 116.236 116.236 117.344 -1.108 RESID 39 (S): HA 4.274 4.274 4.232 0.042 RESID 39 (S): CA 58.288 58.288 61.663 -3.375 RESID 39 (S): CB 60.047 60.047 62.892 -2.845 RESID 39 (S): H 8.284 8.284 8.723 -0.439 RESID 40 (L): N 122.630 122.630 122.128 0.502 RESID 40 (L): HA 4.074 4.074 4.126 -0.052 RESID 40 (L): C 178.212 178.212 178.398 -0.186 RESID 40 (L): CA 56.705 56.705 57.584 -0.879 RESID 40 (L): CB 39.994 39.994 41.102 -1.108 RESID 40 (L): H 8.456 8.456 8.240 0.216 RESID 41 (R): N 121.383 121.383 117.902 3.481 RESID 41 (R): HA 3.951 3.951 4.065 -0.114 RESID 41 (R): C 174.245 174.245 177.917 -3.672 RESID 41 (R): CA 56.250 56.250 58.408 -2.158 RESID 41 (R): CB 26.649 26.649 30.264 -3.615 RESID 41 (R): H 6.917 6.917 7.720 -0.803 RESID 42 (R): N 112.879 112.879 118.104 -5.225 RESID 42 (R): HA 3.627 3.627 4.265 -0.638 RESID 42 (R): C 170.006 170.006 175.431 -5.425 RESID 42 (R): CA 54.777 54.777 56.386 -1.609 RESID 42 (R): CB 27.544 27.544 30.924 -3.381 RESID 42 (R): H 6.954 6.954 7.537 -0.583 RESID 43 (E): N 112.553 112.553 114.625 -2.072 RESID 43 (E): HA 3.642 3.642 3.955 -0.313 RESID 43 (E): C 173.159 173.159 174.567 -1.408 RESID 43 (E): CA 54.323 54.323 57.145 -2.822 RESID 43 (E): CB 23.369 23.369 27.155 -3.787 RESID 43 (E): H 7.721 7.721 7.870 -0.149 RESID 44 (E): N 119.124 119.124 118.893 0.231 RESID 44 (E): HA 4.121 4.121 4.434 -0.313 RESID 44 (E): C 172.115 172.115 177.281 -5.166 RESID 44 (E): CA 54.889 54.889 54.847 0.042 RESID 44 (E): CB 26.202 26.202 31.348 -5.146 RESID 44 (E): H 7.264 7.264 8.021 -0.757 RESID 45 (K): N 115.473 115.473 120.569 -5.096 RESID 45 (K): HA 3.839 3.839 4.115 -0.276 RESID 45 (K): C 174.871 174.871 176.642 -1.771 RESID 45 (K): CA 57.154 57.154 58.502 -1.348 RESID 45 (K): CB 30.451 30.451 32.959 -2.508 RESID 45 (K): H 7.949 7.949 8.615 -0.666 RESID 46 (M): N 115.233 115.233 116.308 -1.075 RESID 46 (M): HA 5.105 5.105 4.948 0.157 RESID 46 (M): C 171.363 171.363 174.088 -2.725 RESID 46 (M): CA 49.675 49.675 54.706 -5.031 RESID 46 (M): CB 31.569 31.569 36.142 -4.573 RESID 46 (M): H 7.650 7.650 7.318 0.332 RESID 47 (L): N 120.733 120.733 119.912 0.821 RESID 47 (L): HA 4.759 4.759 4.989 -0.230 RESID 47 (L): C 171.364 171.364 174.925 -3.561 RESID 47 (L): CA 49.498 49.498 53.335 -3.837 RESID 47 (L): CB 41.335 41.335 44.600 -3.265 RESID 47 (L): H 9.479 9.479 8.777 0.702 RESID 48 (N): N 123.092 123.092 119.190 3.902 RESID 48 (N): HA 4.530 4.530 4.564 -0.034 RESID 48 (N): C 171.112 171.112 174.093 -2.981 RESID 48 (N): CA 53.078 53.078 54.738 -1.660 RESID 48 (N): CB 35.744 35.744 39.739 -3.995 RESID 48 (N): H 10.097 10.097 8.828 1.269 RESID 49 (D): N 119.467 119.467 116.518 2.949 RESID 49 (D): HA 4.250 4.250 4.979 -0.729 RESID 49 (D): CA 48.890 48.890 52.499 -3.609 RESID 49 (D): CB 38.801 38.801 42.828 -4.027 RESID 49 (D): H 7.760 7.760 7.765 -0.005 RESID 50 (V): N 117.395 117.395 123.515 -6.120 RESID 50 (V): HA 4.072 4.072 4.165 -0.093 RESID 50 (V): C 170.089 170.089 174.913 -4.824 RESID 50 (V): CA 59.990 59.990 62.122 -2.132 RESID 50 (V): CB 30.451 30.451 32.667 -2.216 RESID 50 (V): H 7.772 7.772 8.295 -0.523 RESID 51 (D): N 126.344 126.344 127.982 -1.638 RESID 51 (D): HA 5.450 5.450 5.483 -0.033 RESID 51 (D): CA 50.585 50.585 53.406 -2.821 RESID 51 (D): CB 40.739 40.739 43.884 -3.145 RESID 51 (D): H 8.604 8.604 8.326 0.278 RESID 52 (L): N 123.955 123.955 121.010 2.945 RESID 52 (L): HA 4.793 4.793 4.920 -0.127 RESID 52 (L): C 170.298 170.298 174.819 -4.521 RESID 52 (L): CA 50.698 50.698 53.800 -3.103 RESID 52 (L): CB 43.572 43.572 46.985 -3.413 RESID 52 (L): H 9.454 9.454 8.905 0.549 RESID 53 (L): N 125.210 125.210 122.352 2.858 RESID 53 (L): HA 4.799 4.799 4.786 0.013 RESID 53 (L): CA 50.591 50.591 53.861 -3.271 RESID 53 (L): CB 42.901 42.901 44.492 -1.591 RESID 53 (L): H 9.083 9.083 8.673 0.410 RESID 54 (I): N 127.066 127.066 127.153 -0.087 RESID 54 (I): HA 4.813 4.813 4.551 0.262 RESID 54 (I): C 172.261 172.261 174.962 -2.701 RESID 54 (I): CA 56.475 56.475 60.821 -4.346 RESID 54 (I): CB 37.012 37.012 38.353 -1.341 RESID 54 (I): H 9.297 9.297 9.108 0.189 RESID 55 (I): N 127.251 127.251 128.885 -1.634 RESID 55 (I): HA 4.679 4.679 4.855 -0.176 RESID 55 (I): C 172.867 172.867 174.966 -2.099 RESID 55 (I): CA 55.457 55.457 60.135 -4.678 RESID 55 (I): CB 32.864 32.864 38.073 -5.209 RESID 55 (I): H 9.243 9.243 8.576 0.667 RESID 56 (V): N 129.261 129.261 124.353 4.908 RESID 56 (V): HA 4.294 4.294 4.552 -0.258 RESID 56 (V): CA 56.583 56.583 58.252 -1.669 RESID 56 (V): CB 30.675 30.675 33.947 -3.272 RESID 56 (V): H 9.175 9.175 8.650 0.525 RESID 57 (P): HA 4.345 4.345 4.411 -0.066 RESID 57 (P): C 173.728 173.728 176.039 -2.311 RESID 57 (P): CA 62.249 62.249 63.662 -1.413 RESID 57 (P): CB 30.015 30.015 32.117 -2.102 RESID 58 (E): N 113.921 113.921 117.514 -3.593 RESID 58 (E): HA 4.729 4.729 4.471 0.258 RESID 58 (E): C 173.180 173.180 175.798 -2.618 RESID 58 (E): CA 51.987 51.987 55.307 -3.320 RESID 58 (E): CB 29.787 29.787 32.660 -2.873 RESID 58 (E): H 6.736 6.736 7.728 -0.992 RESID 59 (K): N 126.244 126.244 125.111 1.133 RESID 59 (K): HA 3.840 3.840 3.923 -0.083 RESID 59 (K): C 176.304 176.304 177.884 -1.580 RESID 59 (K): CA 57.420 57.420 59.690 -2.270 RESID 59 (K): CB 29.558 29.558 32.450 -2.892 RESID 59 (K): H 8.921 8.921 8.775 0.146 RESID 60 (K): N 117.478 117.478 119.035 -1.557 RESID 60 (K): HA 4.180 4.180 3.859 0.321 RESID 60 (K): C 174.224 174.224 177.967 -3.743 RESID 60 (K): CA 55.838 55.838 58.611 -2.773 RESID 60 (K): CB 28.886 28.886 31.608 -2.723 RESID 60 (K): H 8.956 8.956 7.728 1.228 RESID 61 (L): N 115.179 115.179 118.468 -3.289 RESID 61 (L): HA 4.181 4.181 3.525 0.656 RESID 61 (L): C 175.686 175.686 179.008 -3.322 RESID 61 (L): CA 52.429 52.429 56.767 -4.338 RESID 61 (L): CB 39.397 39.397 41.607 -2.210 RESID 61 (L): H 7.313 7.313 7.610 -0.297 RESID 62 (L): N 119.327 119.327 118.810 0.517 RESID 62 (L): HA 3.760 3.760 3.878 -0.118 RESID 62 (L): CA 56.715 56.715 57.998 -1.283 RESID 62 (L): CB 39.077 39.077 41.856 -2.779 RESID 62 (L): H 7.326 7.326 7.564 -0.238 RESID 63 (K): N 114.038 114.038 117.088 -3.050 RESID 63 (K): HA 3.924 3.924 4.016 -0.092 RESID 63 (K): C 172.679 172.679 178.500 -5.821 RESID 63 (K): CA 55.159 55.159 58.265 -3.106 RESID 63 (K): CB 28.886 28.886 32.245 -3.359 RESID 63 (K): H 8.123 8.123 7.572 0.551 RESID 64 (H): N 114.797 114.797 117.901 -3.104 RESID 64 (H): HA 4.466 4.466 4.334 0.132 RESID 64 (H): C 173.618 173.618 176.658 -3.040 RESID 64 (H): CA 53.573 53.573 57.386 -3.813 RESID 64 (H): CB 30.461 30.461 29.765 0.696 RESID 64 (H): H 7.601 7.601 7.669 -0.068 RESID 65 (V): N 118.174 118.174 115.352 2.822 RESID 65 (V): HA 2.901 2.901 3.251 -0.350 RESID 65 (V): C 173.605 173.605 176.218 -2.613 RESID 65 (V): CA 63.760 63.760 63.660 0.099 RESID 65 (V): CB 28.195 28.195 30.755 -2.559 RESID 65 (V): H 6.850 6.850 7.010 -0.160 RESID 66 (L): N 114.018 114.018 120.145 -6.127 RESID 66 (L): HA 4.141 4.141 4.183 -0.042 RESID 66 (L): C 175.101 175.101 177.010 -1.909 RESID 66 (L): CA 55.851 55.851 57.709 -1.859 RESID 66 (L): CB 34.775 34.775 39.483 -4.708 RESID 66 (L): H 8.703 8.703 7.317 1.386 RESID 67 (P): HA 4.439 4.439 4.256 0.183 RESID 67 (P): C 173.863 173.863 177.199 -3.336 RESID 67 (P): CA 62.646 62.646 64.766 -2.120 RESID 67 (P): CB 28.880 28.880 31.969 -3.089 RESID 68 (N): N 111.480 111.480 115.015 -3.535 RESID 68 (N): HA 5.252 5.252 4.937 0.315 RESID 68 (N): CA 48.600 48.600 52.848 -4.248 RESID 68 (N): CB 38.353 38.353 41.450 -3.097 RESID 68 (N): H 7.011 7.011 8.141 -1.130 RESID 69 (I): N 122.641 122.641 122.725 -0.084 RESID 69 (I): HA 4.544 4.544 4.491 0.053 RESID 69 (I): C 171.509 171.509 173.809 -2.300 RESID 69 (I): CA 57.205 57.205 60.229 -3.024 RESID 69 (I): CB 36.580 36.580 40.957 -4.377 RESID 69 (I): H 7.151 7.151 8.677 -1.526 RESID 70 (R): N 126.375 126.375 127.259 -0.884 RESID 70 (R): HA 4.755 4.755 4.610 0.145 RESID 70 (R): C 171.802 171.802 173.852 -2.050 RESID 70 (R): CA 50.857 50.857 53.763 -2.906 RESID 70 (R): CB 30.675 30.675 35.010 -4.335 RESID 70 (R): H 8.945 8.945 9.147 -0.202 RESID 71 (I): N 119.088 119.088 119.444 -0.356 RESID 71 (I): HA 4.634 4.634 4.817 -0.183 RESID 71 (I): C 172.804 172.804 176.136 -3.332 RESID 71 (I): CA 57.418 57.418 59.636 -2.218 RESID 71 (I): CB 36.346 36.346 41.707 -5.361 RESID 71 (I): H 7.580 7.580 8.729 -1.149 RESID 72 (K): N 128.132 128.132 126.145 1.987 RESID 72 (K): HA 4.207 4.207 4.340 -0.133 RESID 72 (K): C 174.871 174.871 177.286 -2.415 RESID 72 (K): CA 54.932 54.932 56.353 -1.421 RESID 72 (K): CB 29.777 29.777 30.869 -1.092 RESID 72 (K): H 8.617 8.617 8.542 0.075 RESID 73 (G): N 113.270 113.270 112.184 1.086 RESID 73 (G): C 171.071 171.071 173.829 -2.758 RESID 73 (G): CA 43.606 43.606 45.740 -2.134 RESID 73 (G): H 8.858 8.858 8.726 0.132 RESID 74 (L): N 119.818 119.818 120.277 -0.459 RESID 74 (L): HA 4.930 4.930 4.754 0.176 RESID 74 (L): C 173.034 173.034 175.535 -2.501 RESID 74 (L): CA 51.310 51.310 54.077 -2.767 RESID 74 (L): CB 42.454 42.454 46.414 -3.960 RESID 74 (L): H 7.421 7.421 7.591 -0.170 RESID 75 (S): N 119.707 119.707 117.641 2.066 RESID 75 (S): HA 4.681 4.681 4.698 -0.017 RESID 75 (S): C 170.361 170.361 173.752 -3.391 RESID 75 (S): CA 55.617 55.617 57.797 -2.180 RESID 75 (S): CB 61.050 61.050 63.891 -2.841 RESID 75 (S): H 8.965 8.965 8.599 0.366 RESID 76 (F): N 118.818 118.818 120.648 -1.830 RESID 76 (F): HA 5.705 5.705 5.875 -0.170 RESID 76 (F): C 170.716 170.716 174.582 -3.866 RESID 76 (F): CA 53.118 53.118 55.433 -2.315 RESID 76 (F): CB 40.217 40.217 42.425 -2.208 RESID 76 (F): H 8.069 8.069 7.911 0.158 RESID 77 (S): N 114.348 114.348 114.578 -0.230 RESID 77 (S): HA 4.735 4.735 4.852 -0.117 RESID 77 (S): CA 53.572 53.572 57.610 -4.038 RESID 77 (S): CB 63.312 63.312 66.109 -2.797 RESID 77 (S): H 8.976 8.976 8.874 0.102 RESID 78 (V): N 124.421 124.421 124.223 0.198 RESID 78 (V): HA 4.235 4.235 4.357 -0.122 RESID 78 (V): C 173.326 173.326 175.808 -2.482 RESID 78 (V): CA 59.921 59.921 61.517 -1.596 RESID 78 (V): CB 30.004 30.004 32.514 -2.510 RESID 78 (V): H 8.941 8.941 8.689 0.252 RESID 79 (K): N 129.422 129.422 128.422 1.000 RESID 79 (K): HA 4.398 4.398 4.890 -0.492 RESID 79 (K): C 173.702 173.702 174.666 -0.964 RESID 79 (K): CA 54.028 54.028 54.760 -0.732 RESID 79 (K): CB 30.010 30.010 36.999 -6.989 RESID 79 (K): H 9.177 9.177 9.127 0.050 RESID 80 (V): N 116.181 116.181 119.961 -3.780 RESID 80 (V): HA 4.261 4.261 4.277 -0.016 RESID 80 (V): CA 58.560 58.560 60.321 -1.761 RESID 80 (V): CB 32.060 32.060 34.846 -2.786 RESID 80 (V): H 7.542 7.542 8.362 -0.820 RESID 81 (C): N 126.647 126.647 125.767 0.880 RESID 81 (C): HA 4.683 4.683 4.693 -0.010 RESID 81 (C): C 169.797 169.797 173.599 -3.802 RESID 81 (C): CA 56.513 56.513 57.975 -1.462 RESID 81 (C): CB 25.931 25.931 29.572 -3.641 RESID 81 (C): H 8.934 8.934 8.667 0.267 RESID 82 (G): N 117.876 117.876 116.143 1.733 RESID 82 (G): C 168.878 168.878 174.619 -5.741 RESID 82 (G): CA 41.560 41.560 46.496 -4.936 RESID 82 (G): H 8.044 8.044 8.377 -0.333 RESID 83 (E): N 116.633 116.633 120.872 -4.239 RESID 83 (E): HA 3.968 3.968 4.380 -0.412 RESID 83 (E): C 175.936 175.936 177.283 -1.347 RESID 83 (E): CA 56.749 56.749 57.992 -1.243 RESID 83 (E): CB 28.196 28.196 29.815 -1.619 RESID 83 (E): H 8.286 8.286 8.652 -0.366 RESID 84 (R): N 113.342 113.342 117.518 -4.176 RESID 84 (R): HA 4.848 4.848 4.448 0.400 RESID 84 (R): C 173.430 173.430 175.386 -1.956 RESID 84 (R): CA 51.314 51.314 55.317 -4.003 RESID 84 (R): CB 29.334 29.334 30.696 -1.362 RESID 84 (R): H 8.366 8.366 8.193 0.173 RESID 85 (K): N 119.067 119.067 120.100 -1.033 RESID 85 (K): HA 5.200 5.200 3.880 1.320 RESID 85 (K): C 172.031 172.031 175.199 -3.168 RESID 85 (K): CA 52.900 52.900 56.078 -3.178 RESID 85 (K): CB 32.729 32.729 33.506 -0.777 RESID 85 (K): H 6.794 6.794 7.636 -0.842 RESID 86 (C): N 127.355 127.355 118.609 8.746 RESID 86 (C): HA 4.926 4.926 4.744 0.182 RESID 86 (C): C 168.043 168.043 173.112 -5.069 RESID 86 (C): CA 53.124 53.124 57.411 -4.287 RESID 86 (C): CB 28.422 28.422 31.409 -2.987 RESID 86 (C): H 9.257 9.257 8.412 0.845 RESID 87 (V): N 125.351 125.351 121.960 3.391 RESID 87 (V): HA 4.705 4.705 4.382 0.323 RESID 87 (V): C 171.864 171.864 173.671 -1.807 RESID 87 (V): CA 59.016 59.016 61.324 -2.308 RESID 87 (V): CB 31.144 31.144 34.460 -3.316 RESID 87 (V): H 8.627 8.627 8.920 -0.293 RESID 88 (L): N 127.342 127.342 125.221 2.121 RESID 88 (L): HA 5.324 5.324 5.374 -0.050 RESID 88 (L): C 172.992 172.992 174.742 -1.750 RESID 88 (L): CA 50.172 50.172 53.370 -3.198 RESID 88 (L): CB 42.700 42.700 47.438 -4.738 RESID 88 (L): H 9.566 9.566 9.001 0.565 RESID 89 (F): N 119.585 119.585 119.811 -0.226 RESID 89 (F): HA 5.605 5.605 5.262 0.343 RESID 89 (F): C 174.224 174.224 175.363 -1.139 RESID 89 (F): CA 53.119 53.119 56.848 -3.729 RESID 89 (F): CB 37.031 37.031 42.507 -5.476 RESID 89 (F): H 8.928 8.928 8.625 0.303 RESID 90 (I): N 118.580 118.580 117.204 1.376 RESID 90 (I): HA 5.129 5.129 5.565 -0.436 RESID 90 (I): C 170.904 170.904 174.662 -3.758 RESID 90 (I): CA 56.296 56.296 59.739 -3.443 RESID 90 (I): CB 38.617 38.617 41.657 -3.040 RESID 90 (I): H 9.351 9.351 9.290 0.061 RESID 91 (E): N 122.976 122.976 123.901 -0.925 RESID 91 (E): HA 5.160 5.160 5.219 -0.059 RESID 91 (E): C 172.867 172.867 175.686 -2.819 RESID 91 (E): CA 52.217 52.217 54.904 -2.687 RESID 91 (E): CB 27.975 27.975 32.717 -4.742 RESID 91 (E): H 8.149 8.149 9.371 -1.222 RESID 92 (W): N 126.743 126.743 122.055 4.688 RESID 92 (W): HA 4.850 4.850 5.217 -0.367 RESID 92 (W): C 172.240 172.240 175.334 -3.094 RESID 92 (W): CA 53.806 53.806 56.565 -2.759 RESID 92 (W): CB 28.662 28.662 32.184 -3.522 RESID 92 (W): H 9.313 9.313 8.786 0.527 RESID 93 (E): N 126.797 126.797 121.609 5.188 RESID 93 (E): HA 3.474 3.474 4.041 -0.567 RESID 93 (E): C 172.908 172.908 175.868 -2.960 RESID 93 (E): CA 54.477 54.477 57.421 -2.944 RESID 93 (E): CB 24.124 24.124 27.877 -3.753 RESID 93 (E): H 8.797 8.797 9.079 -0.282 RESID 94 (K): N 108.122 108.122 110.965 -2.843 RESID 94 (K): HA 3.698 3.698 4.031 -0.333 RESID 94 (K): C 172.637 172.637 175.797 -3.160 RESID 94 (K): CA 55.159 55.159 57.121 -1.962 RESID 94 (K): CB 26.840 26.840 30.821 -3.981 RESID 94 (K): H 8.537 8.537 8.498 0.039 RESID 95 (K): N 120.999 120.999 118.395 2.604 RESID 95 (K): HA 4.560 4.560 4.381 0.179 RESID 95 (K): C 171.572 171.572 174.023 -2.451 RESID 95 (K): CA 51.985 51.985 54.123 -2.138 RESID 95 (K): CB 32.730 32.730 36.096 -3.365 RESID 95 (K): H 7.820 7.820 7.555 0.265 RESID 96 (T): N 115.342 115.342 112.904 2.438 RESID 96 (T): HA 5.254 5.254 4.848 0.406 RESID 96 (T): C 171.518 171.518 172.747 -1.229 RESID 96 (T): CA 58.781 58.781 59.835 -1.054 RESID 96 (T): CB 67.391 67.391 70.256 -2.865 RESID 96 (T): H 7.781 7.781 7.743 0.038 RESID 97 (Y): N 123.430 123.430 122.389 1.041 RESID 97 (Y): HA 4.760 4.760 4.805 -0.045 RESID 97 (Y): C 170.444 170.444 174.483 -4.039 RESID 97 (Y): CA 53.354 53.354 56.930 -3.576 RESID 97 (Y): CB 39.756 39.756 42.319 -2.563 RESID 97 (Y): H 9.020 9.020 9.153 -0.133 RESID 98 (Q): N 122.635 122.635 119.701 2.934 RESID 98 (Q): HA 4.656 4.656 4.690 -0.034 RESID 98 (Q): C 169.901 169.901 173.924 -4.023 RESID 98 (Q): CA 52.894 52.894 55.149 -2.255 RESID 98 (Q): CB 27.974 27.974 30.962 -2.988 RESID 98 (Q): H 8.695 8.695 9.103 -0.408 RESID 99 (L): N 130.510 130.510 126.702 3.808 RESID 99 (L): HA 4.959 4.959 5.327 -0.368 RESID 99 (L): C 169.895 169.895 174.329 -4.434 RESID 99 (L): CA 50.180 50.180 53.237 -3.057 RESID 99 (L): CB 43.146 43.146 45.048 -1.902 RESID 99 (L): H 9.206 9.206 8.855 0.351 RESID 100 (D): N 129.093 129.093 127.779 1.314 RESID 100 (D): HA 5.105 5.105 4.987 0.118 RESID 100 (D): CA 49.501 49.501 54.094 -4.593 RESID 100 (D): CB 39.994 39.994 43.359 -3.365 RESID 100 (D): H 9.060 9.060 8.767 0.293 RESID 101 (L): N 119.756 119.756 119.111 0.645 RESID 101 (L): HA 5.192 5.192 5.157 0.035 RESID 101 (L): C 171.718 171.718 174.803 -3.085 RESID 101 (L): CA 49.501 49.501 54.268 -4.767 RESID 101 (L): CB 42.006 42.006 45.412 -3.406 RESID 101 (L): H 8.536 8.536 8.706 -0.170 RESID 102 (F): N 119.803 119.803 121.385 -1.582 RESID 102 (F): HA 5.324 5.324 5.060 0.264 RESID 102 (F): CA 52.215 52.215 54.397 -2.182 RESID 102 (F): CB 39.528 39.528 42.533 -3.005 RESID 102 (F): H 8.733 8.733 8.830 -0.097 RESID 103 (T): N 107.681 107.681 117.192 -9.511 RESID 103 (T): HA 5.646 5.646 4.934 0.712 RESID 103 (T): C 172.052 172.052 173.960 -1.908 RESID 103 (T): CA 55.611 55.611 60.605 -4.994 RESID 103 (T): CB 69.217 69.217 69.277 -0.060 RESID 103 (T): H 7.940 7.940 8.138 -0.198 RESID 104 (A): N 121.958 121.958 129.307 -7.349 RESID 104 (A): HA 4.573 4.573 4.783 -0.210 RESID 104 (A): C 172.992 172.992 175.003 -2.011 RESID 104 (A): CA 47.683 47.683 50.245 -2.562 RESID 104 (A): CB 20.951 20.951 22.645 -1.694 RESID 104 (A): H 8.651 8.651 8.935 -0.284 RESID 105 (L): N 120.296 120.296 119.979 0.317 RESID 105 (L): HA 4.934 4.934 5.022 -0.088 RESID 105 (L): C 172.031 172.031 178.985 -6.954 RESID 105 (L): CA 50.859 50.859 53.363 -2.504 RESID 105 (L): CB 40.201 40.201 42.960 -2.759 RESID 105 (L): H 8.351 8.351 8.825 -0.474 RESID 106 (A): N 124.152 124.152 124.584 -0.432 RESID 106 (A): HA 3.827 3.827 4.041 -0.214 RESID 106 (A): C 178.338 178.338 178.716 -0.378 RESID 106 (A): CA 54.032 54.032 55.176 -1.144 RESID 106 (A): CB 15.507 15.507 18.566 -3.059 RESID 106 (A): H 8.068 8.068 8.451 -0.383 RESID 107 (E): N 115.897 115.897 115.291 0.606 RESID 107 (E): HA 4.261 4.261 4.147 0.114 RESID 107 (E): C 174.892 174.892 176.992 -2.100 RESID 107 (E): CA 56.292 56.292 57.800 -1.508 RESID 107 (E): CB 26.159 26.159 28.819 -2.660 RESID 107 (E): H 9.664 9.664 8.694 0.970 RESID 108 (E): N 115.684 115.684 119.203 -3.519 RESID 108 (E): HA 4.512 4.512 4.170 0.342 RESID 108 (E): CA 52.671 52.671 57.105 -4.434 RESID 108 (E): CB 27.747 27.747 29.927 -2.180 RESID 108 (E): H 7.632 7.632 8.046 -0.414 RESID 109 (K): N 119.324 119.324 121.301 -1.977 RESID 109 (K): HA 3.843 3.843 4.081 -0.238 RESID 109 (K): C 169.839 169.839 175.899 -6.060 RESID 109 (K): CA 60.592 60.592 61.715 -1.123 RESID 109 (K): CB 28.655 28.655 30.700 -2.045 RESID 109 (K): H 7.552 7.552 7.366 0.186 RESID 110 (P): HA 3.925 3.925 4.418 -0.493 RESID 110 (P): C 174.285 174.285 179.393 -5.108 RESID 110 (P): CA 63.998 63.998 65.910 -1.912 RESID 110 (P): CB 27.747 27.747 31.375 -3.627 RESID 111 (Y): N 114.378 114.378 118.946 -4.568 RESID 111 (Y): HA 3.830 3.830 4.354 -0.524 RESID 111 (Y): C 176.584 176.584 177.988 -1.404 RESID 111 (Y): CA 56.745 56.745 60.800 -4.055 RESID 111 (Y): CB 33.638 33.638 37.358 -3.720 RESID 111 (Y): H 6.388 6.388 8.277 -1.889 RESID 112 (A): N 124.190 124.190 122.489 1.701 RESID 112 (A): HA 3.899 3.899 4.128 -0.229 RESID 112 (A): C 176.208 176.208 179.645 -3.437 RESID 112 (A): CA 52.667 52.667 55.467 -2.800 RESID 112 (A): CB 16.420 16.420 18.454 -2.034 RESID 112 (A): H 8.620 8.620 8.953 -0.333 RESID 113 (I): N 118.663 118.663 118.768 -0.105 RESID 113 (I): HA 3.326 3.326 3.925 -0.599 RESID 113 (I): C 175.477 175.477 178.617 -3.140 RESID 113 (I): CA 64.221 64.221 63.106 1.115 RESID 113 (I): CB 35.664 35.664 36.547 -0.883 RESID 113 (I): H 8.640 8.640 8.255 0.385 RESID 114 (F): N 121.946 121.946 122.407 -0.461 RESID 114 (F): HA 4.550 4.550 4.221 0.329 RESID 114 (F): C 175.372 175.372 177.329 -1.957 RESID 114 (F): CA 59.451 59.451 61.200 -1.749 RESID 114 (F): CB 37.723 37.723 38.605 -0.882 RESID 114 (F): H 7.777 7.777 8.502 -0.725 RESID 115 (H): N 118.270 118.270 118.881 -0.611 RESID 115 (H): HA 3.920 3.920 3.890 0.030 RESID 115 (H): C 174.328 174.328 177.062 -2.734 RESID 115 (H): CA 57.425 57.425 59.421 -1.996 RESID 115 (H): CB 30.010 30.010 30.361 -0.351 RESID 115 (H): H 8.276 8.276 8.123 0.153 RESID 116 (F): N 109.884 109.884 114.999 -5.115 RESID 116 (F): HA 4.440 4.440 4.460 -0.020 RESID 116 (F): C 174.850 174.850 176.572 -1.722 RESID 116 (F): CA 57.199 57.199 59.798 -2.599 RESID 116 (F): CB 34.997 34.997 38.336 -3.339 RESID 116 (F): H 8.614 8.614 8.201 0.413 RESID 117 (T): N 116.995 116.995 115.534 1.461 RESID 117 (T): HA 4.309 4.309 3.938 0.371 RESID 117 (T): CA 64.224 64.224 66.441 -2.217 RESID 117 (T): CB 65.341 65.341 69.098 -3.757 RESID 117 (T): H 7.623 7.623 7.739 -0.116 RESID 118 (G): N 106.807 106.807 105.226 1.581 RESID 118 (G): C 167.625 167.625 171.847 -4.222 RESID 118 (G): CA 41.569 41.569 44.973 -3.404 RESID 118 (G): H 6.897 6.897 8.134 -1.237 RESID 119 (P): HA 4.668 4.668 4.497 0.171 RESID 119 (P): C 174.690 174.690 176.227 -1.537 RESID 119 (P): CA 60.373 60.373 62.474 -2.101 RESID 119 (P): CB 32.051 32.051 31.977 0.074 RESID 120 (V): N 122.263 122.263 127.394 -5.131 RESID 120 (V): HA 3.025 3.025 3.374 -0.349 RESID 120 (V): C 174.670 174.670 177.331 -2.661 RESID 120 (V): CA 64.901 64.901 65.378 -0.477 RESID 120 (V): CB 28.422 28.422 32.042 -3.620 RESID 120 (V): H 9.418 9.418 8.385 1.033 RESID 121 (S): N 113.164 113.164 114.490 -1.326 RESID 121 (S): HA 3.815 3.815 4.063 -0.248 RESID 121 (S): CA 58.791 58.791 61.892 -3.101 RESID 121 (S): CB 58.548 58.548 62.261 -3.713 RESID 121 (S): H 8.380 8.380 8.347 0.033 RESID 122 (Y): N 124.525 124.525 122.455 2.070 RESID 122 (Y): HA 4.177 4.177 4.100 0.077 RESID 122 (Y): C 173.262 173.262 176.976 -3.714 RESID 122 (Y): CA 56.524 56.524 61.458 -4.934 RESID 122 (Y): CB 36.811 36.811 38.177 -1.366 RESID 122 (Y): H 6.441 6.441 7.606 -1.165 RESID 123 (L): N 117.017 117.017 119.111 -2.094 RESID 123 (L): HA 3.506 3.506 3.630 -0.124 RESID 123 (L): C 176.772 176.772 178.643 -1.871 RESID 123 (L): CA 54.702 54.702 57.710 -3.008 RESID 123 (L): CB 37.952 37.952 41.220 -3.268 RESID 123 (L): H 7.416 7.416 7.284 0.132 RESID 124 (I): N 117.820 117.820 119.123 -1.303 RESID 124 (I): HA 3.502 3.502 3.507 -0.005 RESID 124 (I): C 175.957 175.957 178.354 -2.397 RESID 124 (I): CA 62.871 62.871 65.017 -2.146 RESID 124 (I): CB 35.225 35.225 37.205 -1.980 RESID 124 (I): H 8.440 8.440 7.824 0.616 RESID 125 (R): N 120.740 120.740 118.954 1.786 RESID 125 (R): HA 4.103 4.103 3.975 0.128 RESID 125 (R): C 176.813 176.813 178.927 -2.114 RESID 125 (R): CA 56.973 56.973 58.388 -1.415 RESID 125 (R): CB 27.288 27.288 29.369 -2.081 RESID 125 (R): H 7.086 7.086 7.892 -0.806 RESID 126 (I): N 122.126 122.126 121.257 0.869 RESID 126 (I): HA 3.413 3.413 3.336 0.077 RESID 126 (I): C 171.718 171.718 177.877 -6.159 RESID 126 (I): CA 59.917 59.917 63.600 -3.683 RESID 126 (I): CB 33.627 33.627 37.151 -3.524 RESID 126 (I): H 7.811 7.811 7.766 0.045 RESID 127 (R): N 119.063 119.063 119.634 -0.571 RESID 127 (R): HA 3.913 3.913 4.032 -0.119 RESID 127 (R): C 177.001 177.001 178.755 -1.754 RESID 127 (R): CA 57.659 57.659 59.069 -1.411 RESID 127 (R): CB 27.521 27.521 29.588 -2.067 RESID 127 (R): H 8.807 8.807 8.468 0.339 RESID 128 (A): N 122.268 122.268 121.155 1.113 RESID 128 (A): HA 4.182 4.182 4.173 0.009 RESID 128 (A): C 177.502 177.502 179.489 -1.987 RESID 128 (A): CA 52.443 52.443 54.899 -2.456 RESID 128 (A): CB 15.059 15.059 18.110 -3.051 RESID 128 (A): H 7.987 7.987 7.975 0.012 RESID 129 (A): N 121.273 121.273 121.945 -0.672 RESID 129 (A): HA 4.265 4.265 4.068 0.197 RESID 129 (A): C 178.735 178.735 179.902 -1.167 RESID 129 (A): CA 52.226 52.226 55.036 -2.810 RESID 129 (A): CB 15.512 15.512 18.377 -2.865 RESID 129 (A): H 7.528 7.528 7.745 -0.217 RESID 130 (L): N 118.557 118.557 118.501 0.056 RESID 130 (L): HA 4.205 4.205 3.952 0.253 RESID 130 (L): C 177.106 177.106 179.381 -2.275 RESID 130 (L): CA 54.709 54.709 58.222 -3.513 RESID 130 (L): CB 38.618 38.618 41.621 -3.003 RESID 130 (L): H 8.388 8.388 8.485 -0.097 RESID 131 (K): N 121.673 121.673 120.585 1.088 RESID 131 (K): HA 4.271 4.271 4.236 0.035 RESID 131 (K): C 177.440 177.440 179.208 -1.768 RESID 131 (K): CA 56.753 56.753 58.954 -2.201 RESID 131 (K): CB 29.557 29.557 31.910 -2.353 RESID 131 (K): H 8.325 8.325 8.045 0.280 RESID 132 (K): N 117.933 117.933 117.571 0.362 RESID 132 (K): HA 4.158 4.158 4.180 -0.022 RESID 132 (K): C 174.642 174.642 178.799 -4.157 RESID 132 (K): CA 56.065 56.065 57.869 -1.804 RESID 132 (K): CB 29.557 29.557 32.076 -2.519 RESID 132 (K): H 7.342 7.342 7.666 -0.324 RESID 133 (K): N 116.405 116.405 116.571 -0.166 RESID 133 (K): HA 4.417 4.417 4.358 0.059 RESID 133 (K): C 171.781 171.781 176.240 -4.459 RESID 133 (K): CA 52.443 52.443 55.637 -3.194 RESID 133 (K): CB 30.465 30.465 32.307 -1.843 RESID 133 (K): H 7.373 7.373 7.652 -0.279 RESID 134 (N): N 112.355 112.355 115.468 -3.113 RESID 134 (N): HA 4.339 4.339 4.424 -0.085 RESID 134 (N): C 171.133 171.133 173.420 -2.287 RESID 134 (N): CA 51.993 51.993 54.383 -2.390 RESID 134 (N): CB 34.091 34.091 36.986 -2.896 RESID 134 (N): H 7.969 7.969 7.871 0.098 RESID 135 (Y): N 114.995 114.995 117.937 -2.942 RESID 135 (Y): HA 5.705 5.705 5.132 0.573 RESID 135 (Y): C 173.556 173.556 174.158 -0.602 RESID 135 (Y): CA 53.351 53.351 57.410 -4.059 RESID 135 (Y): CB 39.756 39.756 43.306 -3.550 RESID 135 (Y): H 7.748 7.748 8.696 -0.948 RESID 136 (K): N 121.899 121.899 122.175 -0.276 RESID 136 (K): HA 4.636 4.636 4.841 -0.205 RESID 136 (K): C 170.632 170.632 174.363 -3.731 RESID 136 (K): CA 52.452 52.452 54.965 -2.513 RESID 136 (K): CB 33.182 33.182 36.299 -3.117 RESID 136 (K): H 9.319 9.319 8.844 0.475 RESID 137 (L): N 126.698 126.698 127.447 -0.749 RESID 137 (L): HA 5.372 5.372 4.910 0.462 RESID 137 (L): C 172.679 172.679 175.225 -2.546 RESID 137 (L): CA 50.631 50.631 54.718 -4.087 RESID 137 (L): CB 44.069 44.069 44.232 -0.163 RESID 137 (L): H 8.856 8.856 8.737 0.119 RESID 138 (N): N 125.299 125.299 121.032 4.267 RESID 138 (N): HA 4.750 4.750 5.052 -0.302 RESID 138 (N): C 172.198 172.198 175.469 -3.271 RESID 138 (N): CA 49.727 49.727 53.031 -3.304 RESID 138 (N): CB 35.446 35.446 42.334 -6.888 RESID 138 (N): H 8.856 8.856 8.619 0.237 RESID 139 (Q): N 116.462 116.462 119.974 -3.512 RESID 139 (Q): HA 3.538 3.538 4.179 -0.641 RESID 139 (Q): C 171.363 171.363 175.639 -4.276 RESID 139 (Q): CA 54.480 54.480 58.279 -3.799 RESID 139 (Q): CB 23.668 23.668 28.703 -5.035 RESID 139 (Q): H 9.317 9.317 8.917 0.400 RESID 140 (Y): N 120.138 120.138 112.795 7.343 RESID 140 (Y): HA 4.507 4.507 4.419 0.088 RESID 140 (Y): CA 54.480 54.480 57.535 -3.055 RESID 140 (Y): CB 35.452 35.452 39.039 -3.587 RESID 140 (Y): H 8.590 8.590 7.583 1.007 RESID 141 (G): N 105.529 105.529 104.355 1.174 RESID 141 (G): C 165.370 165.370 171.956 -6.586 RESID 141 (G): CA 41.566 41.566 44.919 -3.353 RESID 141 (G): H 7.236 7.236 7.507 -0.271 RESID 142 (L): N 119.237 119.237 119.933 -0.696 RESID 142 (L): HA 4.947 4.947 5.270 -0.323 RESID 142 (L): C 169.860 169.860 175.042 -5.182 RESID 142 (L): CA 50.180 50.180 53.164 -2.985 RESID 142 (L): CB 42.700 42.700 45.960 -3.260 RESID 142 (L): H 7.516 7.516 8.675 -1.159 RESID 143 (F): N 122.506 122.506 121.605 0.901 RESID 143 (F): HA 5.096 5.096 5.173 -0.077 RESID 143 (F): C 172.470 172.470 174.516 -2.046 RESID 143 (F): CA 53.571 53.571 56.673 -3.102 RESID 143 (F): CB 40.430 40.430 41.581 -1.151 RESID 143 (F): H 9.403 9.403 9.251 0.152 RESID 144 (K): N 122.899 122.899 125.602 -2.703 RESID 144 (K): HA 4.683 4.683 4.031 0.652 RESID 144 (K): C 174.224 174.224 176.891 -2.667 RESID 144 (K): CA 52.670 52.670 55.482 -2.812 RESID 144 (K): CB 31.598 31.598 32.205 -0.607 RESID 144 (K): H 8.931 8.931 8.745 0.186 RESID 145 (N): N 126.562 126.562 125.206 1.356 RESID 145 (N): HA 4.250 4.250 4.355 -0.105 RESID 145 (N): CA 53.223 53.223 56.780 -3.557 RESID 145 (N): CB 34.577 34.577 37.480 -2.903 RESID 145 (N): H 9.225 9.225 9.167 0.058 RESID 146 (Q): N 112.109 112.109 114.804 -2.695 RESID 146 (Q): HA 3.990 3.990 4.555 -0.565 RESID 146 (Q): CA 54.316 54.316 55.828 -1.512 RESID 146 (Q): CB 25.019 25.019 30.879 -5.860 RESID 146 (Q): H 8.869 8.869 8.268 0.601 RESID 147 (T): N 116.974 116.974 119.978 -3.004 RESID 147 (T): HA 4.560 4.560 4.589 -0.029 RESID 147 (T): C 170.444 170.444 173.274 -2.830 RESID 147 (T): CA 59.235 59.235 62.680 -3.445 RESID 147 (T): CB 68.081 68.081 70.189 -2.108 RESID 147 (T): H 8.018 8.018 8.259 -0.241 RESID 148 (L): N 130.060 130.060 129.215 0.845 RESID 148 (L): HA 3.652 3.652 4.388 -0.736 RESID 148 (L): C 173.952 173.952 175.738 -1.786 RESID 148 (L): CA 53.120 53.120 54.719 -1.599 RESID 148 (L): CB 39.982 39.982 42.884 -2.902 RESID 148 (L): H 8.717 8.717 8.689 0.028 RESID 149 (V): N 130.244 130.244 127.315 2.929 RESID 149 (V): HA 4.222 4.222 4.552 -0.330 RESID 149 (V): C 172.094 172.094 173.913 -1.819 RESID 149 (V): CA 56.970 56.970 58.825 -1.855 RESID 149 (V): CB 29.780 29.780 35.178 -5.398 RESID 149 (V): H 9.015 9.015 8.993 0.022 RESID 150 (P): HA 4.534 4.534 4.458 0.076 RESID 150 (P): C 173.323 173.323 175.817 -2.494 RESID 150 (P): CA 59.697 59.697 62.306 -2.609 RESID 150 (P): CB 27.064 27.064 32.242 -5.178 RESID 151 (L): N 123.695 123.695 115.151 8.544 RESID 151 (L): HA 4.395 4.395 4.733 -0.338 RESID 151 (L): C 174.892 174.892 176.876 -1.984 RESID 151 (L): CA 51.545 51.545 53.214 -1.669 RESID 151 (L): CB 42.476 42.476 42.961 -0.485 RESID 151 (L): H 7.941 7.941 8.155 -0.214 RESID 152 (K): N 126.881 126.881 121.949 4.932 RESID 152 (K): HA 4.505 4.505 4.494 0.011 RESID 152 (K): C 172.261 172.261 175.204 -2.943 RESID 152 (K): CA 52.335 52.335 56.019 -3.683 RESID 152 (K): CB 27.594 27.594 32.096 -4.502 RESID 152 (K): H 9.306 9.306 8.716 0.590 RESID 153 (I): N 114.198 114.198 115.722 -1.524 RESID 153 (I): HA 4.584 4.584 4.480 0.104 RESID 153 (I): C 173.075 173.075 173.559 -0.484 RESID 153 (I): CA 56.304 56.304 59.458 -3.154 RESID 153 (I): CB 39.979 39.979 40.763 -0.784 RESID 153 (I): H 7.154 7.154 7.425 -0.271 RESID 154 (T): N 111.055 111.055 113.195 -2.140 RESID 154 (T): HA 4.539 4.539 4.555 -0.016 RESID 154 (T): CA 59.704 59.704 61.683 -1.979 RESID 154 (T): CB 68.529 68.529 70.015 -1.486 RESID 154 (T): H 9.370 9.370 8.298 1.072 RESID 155 (T): N 111.163 111.163 116.730 -5.567 RESID 155 (T): HA 4.899 4.899 4.663 0.236 RESID 155 (T): C 172.081 172.081 174.996 -2.915 RESID 155 (T): CA 56.519 56.519 60.635 -4.116 RESID 155 (T): CB 70.667 70.667 71.231 -0.564 RESID 155 (T): H 7.692 7.692 7.699 -0.007 RESID 156 (E): N 123.371 123.371 124.803 -1.432 RESID 156 (E): HA 3.758 3.758 3.964 -0.206 RESID 156 (E): CA 56.758 56.758 61.235 -4.477 RESID 156 (E): CB 26.873 26.873 28.818 -1.945 RESID 156 (E): H 9.411 9.411 9.046 0.365 RESID 157 (K): N 119.344 119.344 117.272 2.072 RESID 157 (K): HA 3.791 3.791 3.868 -0.077 RESID 157 (K): C 175.957 175.957 178.828 -2.871 RESID 157 (K): CA 57.879 57.879 59.944 -2.065 RESID 157 (K): CB 29.768 29.768 31.693 -1.925 RESID 157 (K): H 8.238 8.238 8.395 -0.157 RESID 158 (E): N 117.820 117.820 119.654 -1.834 RESID 158 (E): HA 3.849 3.849 4.084 -0.235 RESID 158 (E): C 176.131 176.131 179.076 -2.945 RESID 158 (E): CA 56.296 56.296 58.671 -2.375 RESID 158 (E): CB 27.519 27.519 28.714 -1.195 RESID 158 (E): H 7.581 7.581 8.020 -0.439 RESID 159 (L): N 120.044 120.044 120.963 -0.919 RESID 159 (L): HA 3.637 3.637 3.988 -0.351 RESID 159 (L): C 173.681 173.681 178.612 -4.931 RESID 159 (L): CA 55.843 55.843 58.209 -2.366 RESID 159 (L): CB 38.381 38.381 41.737 -3.356 RESID 159 (L): H 7.576 7.576 8.075 -0.499 RESID 160 (I): N 117.708 117.708 116.490 1.218 RESID 160 (I): HA 3.182 3.182 3.552 -0.370 RESID 160 (I): C 174.328 174.328 177.667 -3.339 RESID 160 (I): CA 62.868 62.868 64.985 -2.117 RESID 160 (I): CB 35.893 35.893 37.240 -1.347 RESID 160 (I): H 7.823 7.823 8.453 -0.630 RESID 161 (K): N 117.822 117.822 119.680 -1.858 RESID 161 (K): HA 4.214 4.214 4.114 0.100 RESID 161 (K): C 178.212 178.212 178.686 -0.474 RESID 161 (K): CA 56.516 56.516 58.766 -2.250 RESID 161 (K): CB 29.333 29.333 31.908 -2.575 RESID 161 (K): H 7.435 7.435 8.341 -0.906 RESID 162 (E): N 121.391 121.391 120.120 1.271 RESID 162 (E): HA 3.960 3.960 4.126 -0.166 RESID 162 (E): C 175.978 175.978 178.320 -2.342 RESID 162 (E): CA 55.832 55.832 58.658 -2.826 RESID 162 (E): CB 26.156 26.156 29.802 -3.646 RESID 162 (E): H 8.255 8.255 7.824 0.431 RESID 163 (L): N 116.062 116.062 116.348 -0.286 RESID 163 (L): HA 3.949 3.949 4.085 -0.136 RESID 163 (L): CA 52.671 52.671 55.726 -3.055 RESID 163 (L): CB 39.530 39.530 42.776 -3.246 RESID 163 (L): H 7.833 7.833 7.968 -0.135 RESID 164 (G): N 104.226 104.226 104.678 -0.452 RESID 164 (G): C 171.697 171.697 173.858 -2.161 RESID 164 (G): CA 42.242 42.242 44.500 -2.258 RESID 164 (G): H 7.620 7.620 7.580 0.040 RESID 165 (F): N 118.516 118.516 119.724 -1.208 RESID 165 (F): HA 4.862 4.862 4.858 0.004 RESID 165 (F): C 171.843 171.843 174.904 -3.061 RESID 165 (F): CA 53.361 53.361 56.078 -2.717 RESID 165 (F): CB 38.621 38.621 42.398 -3.777 RESID 165 (F): H 7.333 7.333 8.161 -0.828 RESID 166 (T): N 116.657 116.657 113.158 3.499 RESID 166 (T): HA 4.138 4.138 4.286 -0.148 RESID 166 (T): C 171.739 171.739 173.763 -2.024 RESID 166 (T): CA 60.154 60.154 61.595 -1.441 RESID 166 (T): CB 67.148 67.148 70.025 -2.877 RESID 166 (T): H 8.514 8.514 8.416 0.098 RESID 167 (Y): N 127.611 127.611 123.938 3.673 RESID 167 (Y): HA 4.040 4.040 4.563 -0.523 RESID 167 (Y): CA 58.110 58.110 58.986 -0.876 RESID 167 (Y): CB 35.312 35.312 38.901 -3.589 RESID 167 (Y): H 8.995 8.995 8.567 0.428 RESID 168 (R): N 126.847 126.847 126.484 0.363 RESID 168 (R): HA 4.472 4.472 4.461 0.011 RESID 168 (R): C 172.971 172.971 173.817 -0.846 RESID 168 (R): CA 49.948 49.948 53.558 -3.610 RESID 168 (R): CB 30.236 30.236 32.715 -2.479 RESID 168 (R): H 7.205 7.205 8.036 -0.831 RESID 169 (I): N 120.147 120.147 117.596 2.551 RESID 169 (I): HA 4.126 4.126 4.433 -0.307 RESID 169 (I): C 172.031 172.031 175.123 -3.092 RESID 169 (I): CA 58.334 58.334 57.261 1.073 RESID 169 (I): CB 32.957 32.957 38.953 -5.996 RESID 169 (I): H 8.351 8.351 7.997 0.354 RESID 170 (P): HA 3.361 3.361 4.127 -0.766 RESID 170 (P): C 174.623 174.623 178.205 -3.582 RESID 170 (P): CA 64.454 64.454 64.942 -0.488 RESID 170 (P): CB 29.329 29.329 31.487 -2.158 RESID 171 (K): N 113.088 113.088 119.663 -6.575 RESID 171 (K): HA 4.295 4.295 4.046 0.249 RESID 171 (K): C 173.347 173.347 178.540 -5.193 RESID 171 (K): CA 55.167 55.167 59.920 -4.753 RESID 171 (K): CB 30.010 30.010 32.056 -2.046 RESID 171 (K): H 8.334 8.334 8.306 0.028 RESID 172 (K): N 116.602 116.602 117.242 -0.640 RESID 172 (K): HA 4.320 4.320 4.331 -0.011 RESID 172 (K): C 172.867 172.867 175.600 -2.733 RESID 172 (K): CA 51.763 51.763 54.380 -2.617 RESID 172 (K): CB 30.010 30.010 32.474 -2.464 RESID 172 (K): H 7.806 7.806 7.398 0.408 RESID 173 (R): N 121.494 121.494 117.207 4.287 RESID 173 (R): HA 3.404 3.404 3.776 -0.372 RESID 173 (R): C 170.089 170.089 175.094 -5.005 RESID 173 (R): CA 54.713 54.713 56.995 -2.282 RESID 173 (R): CB 26.837 26.837 28.847 -2.010 RESID 173 (R): H 6.852 6.852 7.470 -0.618 N HA C CA CB H RESID 3 (T): -0.377 0.090 -2.658 -1.515 -2.811 0.419 RESID 4 (L): -1.663 -0.082 -2.904 -2.587 -3.658 -0.302 RESID 5 (I): -2.633 -0.032 -1.921 -2.225 -2.489 -0.328 RESID 6 (Q): 1.746 0.012 -2.603 -3.051 -1.780 -0.251 RESID 7 (G): -0.510 ----- -3.984 -2.386 ----- -0.147 RESID 8 (K): -2.069 -0.309 -1.650 -0.923 -2.300 0.527 RESID 9 (K): 0.273 -0.022 -1.779 -2.596 -2.645 -0.032 RESID 10 (I): 4.099 -0.827 -2.612 -2.227 -3.279 -0.440 RESID 11 (V): -2.209 -0.337 -3.380 -2.046 -2.760 -0.345 RESID 12 (N): -1.710 -0.057 ----- -2.719 -2.734 -0.201 RESID 13 (H): 0.042 -0.185 -3.280 -2.344 -0.863 -0.201 RESID 14 (L): -4.468 -0.193 -2.836 -3.813 -2.282 -0.437 RESID 15 (R): -2.459 -0.255 -4.877 -1.484 -2.732 -0.784 RESID 16 (S): -6.345 0.527 -1.796 -5.835 -1.311 -0.943 RESID 17 (R): 3.535 -0.038 0.348 -1.016 -0.842 0.305 RESID 18 (L): 1.124 0.391 -2.023 -2.216 -1.993 1.434 RESID 19 (A): 1.215 -0.006 -4.151 -3.079 -0.996 -0.011 RESID 20 (F): -5.965 0.459 -3.446 -1.869 -2.333 -0.192 RESID 21 (E): 1.108 -0.102 -2.441 -2.049 -4.740 -1.173 RESID 22 (Y): -1.515 -0.178 -2.981 -3.291 -2.505 -0.465 RESID 23 (N): 0.161 -0.146 -2.531 -2.925 -2.483 -0.346 RESID 24 (G): 0.775 ----- -3.171 -2.402 ----- -0.037 RESID 25 (Q): -1.113 -0.014 -3.969 -3.179 -0.882 -0.355 RESID 26 (L): -1.502 -0.222 -3.291 -2.825 -3.487 -0.226 RESID 27 (I): 4.999 -0.333 -1.848 -1.384 -3.791 -0.132 RESID 28 (K): -1.908 -0.281 -1.869 -2.031 -2.654 -0.283 RESID 29 (I): 2.944 -0.282 -1.186 -2.206 -3.612 -0.552 RESID 30 (L): 3.882 -0.884 ----- -0.602 -5.647 0.572 RESID 31 (S): 1.176 -0.211 ----- -1.930 -2.958 -0.229 RESID 32 (K): -4.563 0.093 -3.126 -2.968 -3.815 0.191 RESID 33 (N): 3.424 0.020 0.074 -3.962 -5.497 -0.009 RESID 34 (I): 0.004 -0.152 -1.402 -1.898 -4.308 0.045 RESID 35 (V): 3.817 -0.063 -1.970 -2.298 -2.521 0.550 RESID 36 (A): -0.285 -0.004 -2.451 -1.127 -3.202 0.195 RESID 37 (V): -1.721 0.115 -2.181 -3.039 -4.058 -0.330 RESID 38 (G): -2.149 ----- -2.629 -1.991 ----- 0.200 RESID 39 (S): -1.108 0.042 ----- -3.375 -2.845 -0.439 RESID 40 (L): 0.502 -0.052 -0.186 -0.879 -1.108 0.216 RESID 41 (R): 3.481 -0.114 -3.672 -2.158 -3.615 -0.803 RESID 42 (R): -5.225 -0.638 -5.425 -1.609 -3.381 -0.583 RESID 43 (E): -2.072 -0.313 -1.408 -2.822 -3.787 -0.149 RESID 44 (E): 0.231 -0.313 -5.166 0.042 -5.146 -0.757 RESID 45 (K): -5.096 -0.276 -1.771 -1.348 -2.508 -0.666 RESID 46 (M): -1.075 0.157 -2.725 -5.031 -4.573 0.332 RESID 47 (L): 0.821 -0.230 -3.561 -3.837 -3.265 0.702 RESID 48 (N): 3.902 -0.034 -2.981 -1.660 -3.995 1.269 RESID 49 (D): 2.949 -0.729 ----- -3.609 -4.027 -0.005 RESID 50 (V): -6.120 -0.093 -4.824 -2.132 -2.216 -0.523 RESID 51 (D): -1.638 -0.033 ----- -2.821 -3.145 0.278 RESID 52 (L): 2.945 -0.127 -4.521 -3.103 -3.413 0.549 RESID 53 (L): 2.858 0.013 ----- -3.271 -1.591 0.410 RESID 54 (I): -0.087 0.262 -2.701 -4.346 -1.341 0.189 RESID 55 (I): -1.634 -0.176 -2.099 -4.678 -5.209 0.667 RESID 56 (V): 4.908 -0.258 ----- -1.669 -3.272 0.525 RESID 57 (P): ----- -0.066 -2.311 -1.413 -2.102 ----- RESID 58 (E): -3.593 0.258 -2.618 -3.320 -2.873 -0.992 RESID 59 (K): 1.133 -0.083 -1.580 -2.270 -2.892 0.146 RESID 60 (K): -1.557 0.321 -3.743 -2.773 -2.723 1.228 RESID 61 (L): -3.289 0.656 -3.322 -4.338 -2.210 -0.297 RESID 62 (L): 0.517 -0.118 ----- -1.283 -2.779 -0.238 RESID 63 (K): -3.050 -0.092 -5.821 -3.106 -3.359 0.551 RESID 64 (H): -3.104 0.132 -3.040 -3.813 0.696 -0.068 RESID 65 (V): 2.822 -0.350 -2.613 0.099 -2.559 -0.160 RESID 66 (L): -6.127 -0.042 -1.909 -1.859 -4.708 1.386 RESID 67 (P): ----- 0.183 -3.336 -2.120 -3.089 ----- RESID 68 (N): -3.535 0.315 ----- -4.248 -3.097 -1.130 RESID 69 (I): -0.084 0.053 -2.300 -3.024 -4.377 -1.526 RESID 70 (R): -0.884 0.145 -2.050 -2.906 -4.335 -0.202 RESID 71 (I): -0.356 -0.183 -3.332 -2.218 -5.361 -1.149 RESID 72 (K): 1.987 -0.133 -2.415 -1.421 -1.092 0.075 RESID 73 (G): 1.086 ----- -2.758 -2.134 ----- 0.132 RESID 74 (L): -0.459 0.176 -2.501 -2.767 -3.960 -0.170 RESID 75 (S): 2.066 -0.017 -3.391 -2.180 -2.841 0.366 RESID 76 (F): -1.830 -0.170 -3.866 -2.315 -2.208 0.158 RESID 77 (S): -0.230 -0.117 ----- -4.038 -2.797 0.102 RESID 78 (V): 0.198 -0.122 -2.482 -1.596 -2.510 0.252 RESID 79 (K): 1.000 -0.492 -0.964 -0.732 -6.989 0.050 RESID 80 (V): -3.780 -0.016 ----- -1.761 -2.786 -0.820 RESID 81 (C): 0.880 -0.010 -3.802 -1.462 -3.641 0.267 RESID 82 (G): 1.733 ----- -5.741 -4.936 ----- -0.333 RESID 83 (E): -4.239 -0.412 -1.347 -1.243 -1.619 -0.366 RESID 84 (R): -4.176 0.400 -1.956 -4.003 -1.362 0.173 RESID 85 (K): -1.033 1.320 -3.168 -3.178 -0.777 -0.842 RESID 86 (C): 8.746 0.182 -5.069 -4.287 -2.987 0.845 RESID 87 (V): 3.391 0.323 -1.807 -2.308 -3.316 -0.293 RESID 88 (L): 2.121 -0.050 -1.750 -3.198 -4.738 0.565 RESID 89 (F): -0.226 0.343 -1.139 -3.729 -5.476 0.303 RESID 90 (I): 1.376 -0.436 -3.758 -3.443 -3.040 0.061 RESID 91 (E): -0.925 -0.059 -2.819 -2.687 -4.742 -1.222 RESID 92 (W): 4.688 -0.367 -3.094 -2.759 -3.522 0.527 RESID 93 (E): 5.188 -0.567 -2.960 -2.944 -3.753 -0.282 RESID 94 (K): -2.843 -0.333 -3.160 -1.962 -3.981 0.039 RESID 95 (K): 2.604 0.179 -2.451 -2.138 -3.365 0.265 RESID 96 (T): 2.438 0.406 -1.229 -1.054 -2.865 0.038 RESID 97 (Y): 1.041 -0.045 -4.039 -3.576 -2.563 -0.133 RESID 98 (Q): 2.934 -0.034 -4.023 -2.255 -2.988 -0.408 RESID 99 (L): 3.808 -0.368 -4.434 -3.057 -1.902 0.351 RESID 100 (D): 1.314 0.118 ----- -4.593 -3.365 0.293 RESID 101 (L): 0.645 0.035 -3.085 -4.767 -3.406 -0.170 RESID 102 (F): -1.582 0.264 ----- -2.182 -3.005 -0.097 RESID 103 (T): -9.511 0.712 -1.908 -4.994 -0.060 -0.198 RESID 104 (A): -7.349 -0.210 -2.011 -2.562 -1.694 -0.284 RESID 105 (L): 0.317 -0.088 -6.954 -2.504 -2.759 -0.474 RESID 106 (A): -0.432 -0.214 -0.378 -1.144 -3.059 -0.383 RESID 107 (E): 0.606 0.114 -2.100 -1.508 -2.660 0.970 RESID 108 (E): -3.519 0.342 ----- -4.434 -2.180 -0.414 RESID 109 (K): -1.977 -0.238 -6.060 -1.123 -2.045 0.186 RESID 110 (P): ----- -0.493 -5.108 -1.912 -3.627 ----- RESID 111 (Y): -4.568 -0.524 -1.404 -4.055 -3.720 -1.889 RESID 112 (A): 1.701 -0.229 -3.437 -2.800 -2.034 -0.333 RESID 113 (I): -0.105 -0.599 -3.140 1.115 -0.883 0.385 RESID 114 (F): -0.461 0.329 -1.957 -1.749 -0.882 -0.725 RESID 115 (H): -0.611 0.030 -2.734 -1.996 -0.351 0.153 RESID 116 (F): -5.115 -0.020 -1.722 -2.599 -3.339 0.413 RESID 117 (T): 1.461 0.371 ----- -2.217 -3.757 -0.116 RESID 118 (G): 1.581 ----- -4.222 -3.404 ----- -1.237 RESID 119 (P): ----- 0.171 -1.537 -2.101 0.074 ----- RESID 120 (V): -5.131 -0.349 -2.661 -0.477 -3.620 1.033 RESID 121 (S): -1.326 -0.248 ----- -3.101 -3.713 0.033 RESID 122 (Y): 2.070 0.077 -3.714 -4.934 -1.366 -1.165 RESID 123 (L): -2.094 -0.124 -1.871 -3.008 -3.268 0.132 RESID 124 (I): -1.303 -0.005 -2.397 -2.146 -1.980 0.616 RESID 125 (R): 1.786 0.128 -2.114 -1.415 -2.081 -0.806 RESID 126 (I): 0.869 0.077 -6.159 -3.683 -3.524 0.045 RESID 127 (R): -0.571 -0.119 -1.754 -1.411 -2.067 0.339 RESID 128 (A): 1.113 0.009 -1.987 -2.456 -3.051 0.012 RESID 129 (A): -0.672 0.197 -1.167 -2.810 -2.865 -0.217 RESID 130 (L): 0.056 0.253 -2.275 -3.513 -3.003 -0.097 RESID 131 (K): 1.088 0.035 -1.768 -2.201 -2.353 0.280 RESID 132 (K): 0.362 -0.022 -4.157 -1.804 -2.519 -0.324 RESID 133 (K): -0.166 0.059 -4.459 -3.194 -1.843 -0.279 RESID 134 (N): -3.113 -0.085 -2.287 -2.390 -2.896 0.098 RESID 135 (Y): -2.942 0.573 -0.602 -4.059 -3.550 -0.948 RESID 136 (K): -0.276 -0.205 -3.731 -2.513 -3.117 0.475 RESID 137 (L): -0.749 0.462 -2.546 -4.087 -0.163 0.119 RESID 138 (N): 4.267 -0.302 -3.271 -3.304 -6.888 0.237 RESID 139 (Q): -3.512 -0.641 -4.276 -3.799 -5.035 0.400 RESID 140 (Y): 7.343 0.088 ----- -3.055 -3.587 1.007 RESID 141 (G): 1.174 ----- -6.586 -3.353 ----- -0.271 RESID 142 (L): -0.696 -0.323 -5.182 -2.985 -3.260 -1.159 RESID 143 (F): 0.901 -0.077 -2.046 -3.102 -1.151 0.152 RESID 144 (K): -2.703 0.652 -2.667 -2.812 -0.607 0.186 RESID 145 (N): 1.356 -0.105 ----- -3.557 -2.903 0.058 RESID 146 (Q): -2.695 -0.565 ----- -1.512 -5.860 0.601 RESID 147 (T): -3.004 -0.029 -2.830 -3.445 -2.108 -0.241 RESID 148 (L): 0.845 -0.736 -1.786 -1.599 -2.902 0.028 RESID 149 (V): 2.929 -0.330 -1.819 -1.855 -5.398 0.022 RESID 150 (P): ----- 0.076 -2.494 -2.609 -5.178 ----- RESID 151 (L): 8.544 -0.338 -1.984 -1.669 -0.485 -0.214 RESID 152 (K): 4.932 0.011 -2.943 -3.683 -4.502 0.590 RESID 153 (I): -1.524 0.104 -0.484 -3.154 -0.784 -0.271 RESID 154 (T): -2.140 -0.016 ----- -1.979 -1.486 1.072 RESID 155 (T): -5.567 0.236 -2.915 -4.116 -0.564 -0.007 RESID 156 (E): -1.432 -0.206 ----- -4.477 -1.945 0.365 RESID 157 (K): 2.072 -0.077 -2.871 -2.065 -1.925 -0.157 RESID 158 (E): -1.834 -0.235 -2.945 -2.375 -1.195 -0.439 RESID 159 (L): -0.919 -0.351 -4.931 -2.366 -3.356 -0.499 RESID 160 (I): 1.218 -0.370 -3.339 -2.117 -1.347 -0.630 RESID 161 (K): -1.858 0.100 -0.474 -2.250 -2.575 -0.906 RESID 162 (E): 1.271 -0.166 -2.342 -2.826 -3.646 0.431 RESID 163 (L): -0.286 -0.136 ----- -3.055 -3.246 -0.135 RESID 164 (G): -0.452 ----- -2.161 -2.258 ----- 0.040 RESID 165 (F): -1.208 0.004 -3.061 -2.717 -3.777 -0.828 RESID 166 (T): 3.499 -0.148 -2.024 -1.441 -2.877 0.098 RESID 167 (Y): 3.673 -0.523 ----- -0.876 -3.589 0.428 RESID 168 (R): 0.363 0.011 -0.846 -3.610 -2.479 -0.831 RESID 169 (I): 2.551 -0.307 -3.092 1.073 -5.996 0.354 RESID 170 (P): ----- -0.766 -3.582 -0.488 -2.158 ----- RESID 171 (K): -6.575 0.249 -5.193 -4.753 -2.046 0.028 RESID 172 (K): -0.640 -0.011 -2.733 -2.617 -2.464 0.408 RESID 173 (R): 4.287 -0.372 -5.005 -2.282 -2.010 -0.618 DATA CS_STAT_INFO N RMS: 2.985 ppm Count: 166 Average Difference: 0.171 +/- 2.989 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 180 Average Difference: 0.069 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 3.147 ppm Count: 148 Average Difference: 2.849 +/- 1.341 ppm DATA CS_STAT_INFO CA RMS: 2.811 ppm Count: 172 Average Difference: 2.568 +/- 1.146 ppm DATA CS_STAT_INFO CB RMS: 3.175 ppm Count: 164 Average Difference: 2.879 +/- 1.344 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 166 Average Difference: 0.064 +/- 0.556 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.190 121.190 113.742 7.448 RESID 2 (L): HA 4.872 4.872 5.044 -0.172 RESID 2 (L): C 171.175 171.175 174.848 -3.673 RESID 2 (L): CA 51.936 51.936 53.950 -2.014 RESID 2 (L): CB 40.888 40.888 44.191 -3.303 RESID 2 (L): H 9.067 9.067 8.392 0.675 RESID 3 (T): N 112.138 112.138 110.506 1.632 RESID 3 (T): HA 4.942 4.942 5.002 -0.060 RESID 3 (T): C 172.982 172.982 175.653 -2.671 RESID 3 (T): CA 58.402 58.402 60.053 -1.651 RESID 3 (T): CB 68.621 68.621 70.514 -1.893 RESID 3 (T): H 8.542 8.542 8.197 0.345 RESID 4 (L): N 121.822 121.822 123.416 -1.594 RESID 4 (L): HA 3.981 3.981 4.049 -0.068 RESID 4 (L): C 175.540 175.540 177.970 -2.430 RESID 4 (L): CA 55.906 55.906 58.754 -2.848 RESID 4 (L): CB 37.757 37.757 41.996 -4.239 RESID 4 (L): H 7.674 7.674 8.005 -0.331 RESID 5 (I): N 114.871 114.871 114.284 0.587 RESID 5 (I): HA 3.699 3.699 3.701 -0.002 RESID 5 (I): C 175.606 175.606 177.835 -2.229 RESID 5 (I): CA 61.459 61.459 64.724 -3.265 RESID 5 (I): CB 35.073 35.073 37.126 -2.053 RESID 5 (I): H 7.698 7.698 7.851 -0.153 RESID 6 (Q): N 121.263 121.263 120.776 0.487 RESID 6 (Q): HA 4.026 4.026 4.048 -0.022 RESID 6 (Q): C 175.895 175.895 178.394 -2.499 RESID 6 (Q): CA 56.026 56.026 59.002 -2.976 RESID 6 (Q): CB 26.426 26.426 27.931 -1.505 RESID 6 (Q): H 7.724 7.724 7.969 -0.245 RESID 7 (G): N 106.718 106.718 107.540 -0.822 RESID 7 (G): C 172.052 172.052 176.088 -4.036 RESID 7 (G): CA 44.696 44.696 47.228 -2.532 RESID 7 (G): H 8.613 8.613 8.601 0.012 RESID 8 (K): N 120.263 120.263 122.188 -1.925 RESID 8 (K): HA 3.764 3.764 4.091 -0.327 RESID 8 (K): C 176.772 176.772 178.484 -1.712 RESID 8 (K): CA 57.835 57.835 59.041 -1.206 RESID 8 (K): CB 29.780 29.780 32.264 -2.485 RESID 8 (K): H 8.402 8.402 7.836 0.566 RESID 9 (K): N 120.310 120.310 119.924 0.386 RESID 9 (K): HA 4.004 4.004 4.101 -0.097 RESID 9 (K): C 177.064 177.064 179.095 -2.031 RESID 9 (K): CA 57.266 57.266 59.967 -2.700 RESID 9 (K): CB 29.788 29.788 32.566 -2.777 RESID 9 (K): H 7.853 7.853 7.926 -0.073 RESID 10 (I): N 121.456 121.456 117.270 4.186 RESID 10 (I): HA 2.761 2.761 3.714 -0.953 RESID 10 (I): C 175.080 175.080 177.621 -2.541 RESID 10 (I): CA 62.706 62.706 65.033 -2.327 RESID 10 (I): CB 34.328 34.328 37.647 -3.319 RESID 10 (I): H 7.932 7.932 8.476 -0.544 RESID 11 (V): N 119.577 119.577 121.537 -1.960 RESID 11 (V): HA 3.172 3.172 3.518 -0.346 RESID 11 (V): C 174.412 174.412 177.874 -3.462 RESID 11 (V): CA 65.427 65.427 66.238 -0.811 RESID 11 (V): CB 28.364 28.364 30.485 -2.121 RESID 11 (V): H 8.082 8.082 8.419 -0.337 RESID 12 (N): N 115.867 115.867 118.209 -2.342 RESID 12 (N): HA 4.289 4.289 4.268 0.021 RESID 12 (N): CA 53.756 53.756 56.931 -3.175 RESID 12 (N): CB 35.670 35.670 38.655 -2.985 RESID 12 (N): H 7.879 7.879 8.366 -0.487 RESID 13 (H): N 119.426 119.426 119.297 0.129 RESID 13 (H): HA 4.228 4.228 4.324 -0.096 RESID 13 (H): C 175.080 175.080 177.984 -2.904 RESID 13 (H): CA 56.816 56.816 59.301 -2.485 RESID 13 (H): CB 29.333 29.333 30.222 -0.889 RESID 13 (H): H 7.838 7.838 7.941 -0.103 RESID 14 (L): N 115.777 115.777 119.514 -3.737 RESID 14 (L): HA 3.794 3.794 3.879 -0.085 RESID 14 (L): C 176.396 176.396 179.596 -3.200 RESID 14 (L): CA 54.433 54.433 58.045 -3.612 RESID 14 (L): CB 39.472 39.472 41.800 -2.328 RESID 14 (L): H 8.381 8.381 8.768 -0.387 RESID 15 (R): N 115.213 115.213 118.616 -3.403 RESID 15 (R): HA 3.842 3.842 4.122 -0.280 RESID 15 (R): C 173.493 173.493 178.503 -5.010 RESID 15 (R): CA 57.495 57.495 58.528 -1.033 RESID 15 (R): CB 27.320 27.320 29.450 -2.130 RESID 15 (R): H 7.946 7.946 8.675 -0.729 RESID 16 (S): N 108.680 108.680 115.517 -6.837 RESID 16 (S): HA 4.808 4.808 4.309 0.499 RESID 16 (S): C 173.431 173.431 175.568 -2.137 RESID 16 (S): CA 54.776 54.776 61.660 -6.884 RESID 16 (S): CB 61.538 61.538 62.995 -1.456 RESID 16 (S): H 7.020 7.020 7.903 -0.883 RESID 17 (R): N 122.175 122.175 119.037 3.138 RESID 17 (R): HA 4.490 4.490 4.456 0.034 RESID 17 (R): C 175.623 175.623 174.688 0.935 RESID 17 (R): CA 54.094 54.094 54.900 -0.806 RESID 17 (R): CB 30.153 30.153 31.237 -1.084 RESID 17 (R): H 7.806 7.806 7.683 0.123 RESID 18 (L): N 121.998 121.998 121.505 0.493 RESID 18 (L): HA 4.951 4.951 4.598 0.353 RESID 18 (L): C 173.577 173.577 175.417 -1.840 RESID 18 (L): CA 52.393 52.393 54.733 -2.340 RESID 18 (L): CB 41.783 41.783 43.403 -1.620 RESID 18 (L): H 8.806 8.806 7.326 1.480 RESID 19 (A): N 125.776 125.776 125.732 0.044 RESID 19 (A): HA 5.036 5.036 5.069 -0.033 RESID 19 (A): C 171.092 171.092 175.217 -4.125 RESID 19 (A): CA 48.551 48.551 51.411 -2.860 RESID 19 (A): CB 21.215 21.215 22.326 -1.111 RESID 19 (A): H 8.684 8.684 8.790 -0.106 RESID 20 (F): N 113.856 113.856 120.502 -6.646 RESID 20 (F): HA 5.479 5.479 4.977 0.502 RESID 20 (F): C 169.797 169.797 173.072 -3.275 RESID 20 (F): CA 53.416 53.416 55.802 -2.386 RESID 20 (F): CB 39.770 39.770 42.179 -2.409 RESID 20 (F): H 8.827 8.827 9.167 -0.340 RESID 21 (E): N 122.295 122.295 121.695 0.600 RESID 21 (E): HA 4.908 4.908 5.034 -0.126 RESID 21 (E): C 172.052 172.052 174.585 -2.533 RESID 21 (E): CA 52.621 52.621 54.594 -1.973 RESID 21 (E): CB 28.960 28.960 33.455 -4.495 RESID 21 (E): H 7.853 7.853 8.989 -1.136 RESID 22 (Y): N 125.594 125.594 126.871 -1.277 RESID 22 (Y): HA 4.738 4.738 4.929 -0.191 RESID 22 (Y): C 172.070 172.070 174.977 -2.907 RESID 22 (Y): CA 53.301 53.301 56.262 -2.961 RESID 22 (Y): CB 38.353 38.353 41.324 -2.971 RESID 22 (Y): H 8.847 8.847 9.160 -0.313 RESID 23 (N): N 127.898 127.898 127.209 0.689 RESID 23 (N): HA 4.039 4.039 4.179 -0.140 RESID 23 (N): C 172.679 172.679 175.205 -2.526 RESID 23 (N): CA 50.694 50.694 53.851 -3.157 RESID 23 (N): CB 34.179 34.179 37.228 -3.049 RESID 23 (N): H 8.991 8.991 9.409 -0.418 RESID 24 (G): N 103.320 103.320 103.398 -0.078 RESID 24 (G): C 170.925 170.925 174.268 -3.343 RESID 24 (G): CA 42.653 42.653 45.027 -2.374 RESID 24 (G): H 8.586 8.586 8.609 -0.023 RESID 25 (Q): N 119.296 119.296 120.229 -0.933 RESID 25 (Q): HA 4.505 4.505 4.461 0.044 RESID 25 (Q): C 170.942 170.942 175.037 -4.095 RESID 25 (Q): CA 50.922 50.922 54.202 -3.280 RESID 25 (Q): CB 28.886 28.886 29.814 -0.928 RESID 25 (Q): H 7.625 7.625 7.951 -0.326 RESID 26 (L): N 124.194 124.194 124.859 -0.665 RESID 26 (L): HA 4.391 4.391 4.525 -0.134 RESID 26 (L): C 173.159 173.159 176.522 -3.363 RESID 26 (L): CA 51.717 51.717 54.606 -2.889 RESID 26 (L): CB 39.248 39.248 42.592 -3.344 RESID 26 (L): H 8.450 8.450 8.589 -0.139 RESID 27 (I): N 130.251 130.251 125.309 4.942 RESID 27 (I): HA 3.932 3.932 4.219 -0.287 RESID 27 (I): C 172.407 172.407 174.326 -1.919 RESID 27 (I): CA 57.041 57.041 58.511 -1.470 RESID 27 (I): CB 33.955 33.955 37.635 -3.680 RESID 27 (I): H 8.914 8.914 8.920 -0.006 RESID 28 (K): N 125.650 125.650 127.949 -2.299 RESID 28 (K): HA 4.057 4.057 4.324 -0.267 RESID 28 (K): C 173.952 173.952 176.028 -2.076 RESID 28 (K): CA 54.553 54.553 56.752 -2.199 RESID 28 (K): CB 30.004 30.004 33.121 -3.118 RESID 28 (K): H 8.231 8.231 8.572 -0.341 RESID 29 (I): N 125.802 125.802 121.593 4.209 RESID 29 (I): HA 4.176 4.176 4.565 -0.389 RESID 29 (I): C 173.075 173.075 174.128 -1.053 RESID 29 (I): CA 57.949 57.949 60.176 -2.227 RESID 29 (I): CB 35.222 35.222 39.455 -4.233 RESID 29 (I): H 8.082 8.082 8.861 -0.779 RESID 30 (L): N 128.750 128.750 120.194 8.556 RESID 30 (L): HA 4.259 4.259 5.286 -1.027 RESID 30 (L): CA 52.280 52.280 52.618 -0.338 RESID 30 (L): CB 39.323 39.323 43.749 -4.426 RESID 30 (L): H 8.980 8.980 8.097 0.883 RESID 31 (S): N 117.327 117.327 114.281 3.046 RESID 31 (S): HA 4.139 4.139 4.276 -0.137 RESID 31 (S): CA 58.966 58.966 60.379 -1.413 RESID 31 (S): CB 60.122 60.122 63.020 -2.898 RESID 31 (S): H 8.651 8.651 8.798 -0.147 RESID 32 (K): N 115.443 115.443 119.249 -3.806 RESID 32 (K): HA 4.219 4.219 4.135 0.084 RESID 32 (K): C 173.389 173.389 177.151 -3.762 RESID 32 (K): CA 55.003 55.003 58.249 -3.246 RESID 32 (K): CB 28.513 28.513 32.410 -3.897 RESID 32 (K): H 8.055 8.055 7.799 0.256 RESID 33 (N): N 118.614 118.614 114.278 4.336 RESID 33 (N): HA 4.907 4.907 4.805 0.102 RESID 33 (N): C 173.322 173.322 173.887 -0.565 RESID 33 (N): CA 49.679 49.679 54.125 -4.446 RESID 33 (N): CB 36.117 36.117 41.694 -5.577 RESID 33 (N): H 7.952 7.952 7.899 0.053 RESID 34 (I): N 119.203 119.203 121.459 -2.256 RESID 34 (I): HA 4.789 4.789 4.502 0.287 RESID 34 (I): C 172.867 172.867 174.800 -1.933 RESID 34 (I): CA 58.169 58.169 60.839 -2.670 RESID 34 (I): CB 37.310 37.310 39.253 -1.943 RESID 34 (I): H 7.425 7.425 7.693 -0.268 RESID 35 (V): N 128.698 128.698 128.787 -0.089 RESID 35 (V): HA 4.346 4.346 4.342 0.004 RESID 35 (V): C 172.386 172.386 174.331 -1.945 RESID 35 (V): CA 57.727 57.727 60.533 -2.806 RESID 35 (V): CB 32.986 32.986 33.548 -0.562 RESID 35 (V): H 9.546 9.546 9.061 0.485 RESID 36 (A): N 129.945 129.945 131.833 -1.888 RESID 36 (A): HA 4.573 4.573 4.591 -0.018 RESID 36 (A): C 174.036 174.036 176.377 -2.341 RESID 36 (A): CA 50.355 50.355 51.869 -1.514 RESID 36 (A): CB 16.239 16.239 19.271 -3.032 RESID 36 (A): H 8.742 8.742 8.653 0.089 RESID 37 (V): N 116.124 116.124 118.927 -2.803 RESID 37 (V): HA 4.558 4.558 4.513 0.045 RESID 37 (V): C 172.240 172.240 174.297 -2.057 RESID 37 (V): CA 57.153 57.153 60.321 -3.168 RESID 37 (V): CB 30.302 30.302 35.231 -4.929 RESID 37 (V): H 8.395 8.395 8.773 -0.378 RESID 38 (G): N 108.362 108.362 109.893 -1.531 RESID 38 (G): C 171.906 171.906 174.481 -2.575 RESID 38 (G): CA 43.561 43.561 45.688 -2.127 RESID 38 (G): H 8.191 8.191 7.801 0.390 RESID 39 (S): N 116.236 116.236 117.879 -1.643 RESID 39 (S): HA 4.274 4.274 4.197 0.077 RESID 39 (S): CA 58.288 58.288 62.032 -3.744 RESID 39 (S): CB 60.047 60.047 63.058 -3.011 RESID 39 (S): H 8.284 8.284 8.705 -0.421 RESID 40 (L): N 122.630 122.630 121.526 1.104 RESID 40 (L): HA 4.074 4.074 4.105 -0.031 RESID 40 (L): C 178.212 178.212 178.274 -0.062 RESID 40 (L): CA 56.705 56.705 57.749 -1.044 RESID 40 (L): CB 39.994 39.994 41.013 -1.019 RESID 40 (L): H 8.456 8.456 8.290 0.166 RESID 41 (R): N 121.383 121.383 117.690 3.693 RESID 41 (R): HA 3.951 3.951 4.089 -0.138 RESID 41 (R): C 174.245 174.245 177.886 -3.641 RESID 41 (R): CA 56.250 56.250 58.304 -2.054 RESID 41 (R): CB 26.649 26.649 30.399 -3.750 RESID 41 (R): H 6.917 6.917 7.740 -0.823 RESID 42 (R): N 112.879 112.879 117.171 -4.292 RESID 42 (R): HA 3.627 3.627 4.265 -0.638 RESID 42 (R): C 170.006 170.006 175.302 -5.296 RESID 42 (R): CA 54.777 54.777 56.869 -2.092 RESID 42 (R): CB 27.544 27.544 30.631 -3.087 RESID 42 (R): H 6.954 6.954 7.590 -0.636 RESID 43 (E): N 112.553 112.553 113.534 -0.981 RESID 43 (E): HA 3.642 3.642 4.005 -0.363 RESID 43 (E): C 173.159 173.159 175.250 -2.091 RESID 43 (E): CA 54.323 54.323 57.163 -2.840 RESID 43 (E): CB 23.369 23.369 27.328 -3.958 RESID 43 (E): H 7.721 7.721 7.871 -0.150 RESID 44 (E): N 119.124 119.124 119.562 -0.438 RESID 44 (E): HA 4.121 4.121 4.403 -0.282 RESID 44 (E): C 172.115 172.115 177.488 -5.373 RESID 44 (E): CA 54.889 54.889 55.331 -0.442 RESID 44 (E): CB 26.202 26.202 31.101 -4.899 RESID 44 (E): H 7.264 7.264 8.112 -0.848 RESID 45 (K): N 115.473 115.473 121.096 -5.623 RESID 45 (K): HA 3.839 3.839 4.266 -0.427 RESID 45 (K): C 174.871 174.871 176.898 -2.027 RESID 45 (K): CA 57.154 57.154 57.812 -0.658 RESID 45 (K): CB 30.451 30.451 33.206 -2.756 RESID 45 (K): H 7.949 7.949 8.557 -0.608 RESID 46 (M): N 115.233 115.233 118.722 -3.489 RESID 46 (M): HA 5.105 5.105 4.940 0.165 RESID 46 (M): C 171.363 171.363 174.392 -3.029 RESID 46 (M): CA 49.675 49.675 54.822 -5.147 RESID 46 (M): CB 31.569 31.569 36.192 -4.623 RESID 46 (M): H 7.650 7.650 7.573 0.077 RESID 47 (L): N 120.733 120.733 123.608 -2.875 RESID 47 (L): HA 4.759 4.759 4.853 -0.094 RESID 47 (L): C 171.364 171.364 174.981 -3.617 RESID 47 (L): CA 49.498 49.498 53.809 -4.311 RESID 47 (L): CB 41.335 41.335 46.505 -5.170 RESID 47 (L): H 9.479 9.479 9.119 0.360 RESID 48 (N): N 123.092 123.092 118.518 4.574 RESID 48 (N): HA 4.530 4.530 4.799 -0.269 RESID 48 (N): C 171.112 171.112 173.493 -2.381 RESID 48 (N): CA 53.078 53.078 54.310 -1.232 RESID 48 (N): CB 35.744 35.744 40.698 -4.954 RESID 48 (N): H 10.097 10.097 8.858 1.239 RESID 49 (D): N 119.467 119.467 115.824 3.643 RESID 49 (D): HA 4.250 4.250 4.990 -0.740 RESID 49 (D): CA 48.890 48.890 52.308 -3.418 RESID 49 (D): CB 38.801 38.801 43.334 -4.534 RESID 49 (D): H 7.760 7.760 7.756 0.004 RESID 50 (V): N 117.395 117.395 120.974 -3.579 RESID 50 (V): HA 4.072 4.072 4.228 -0.156 RESID 50 (V): C 170.089 170.089 174.790 -4.701 RESID 50 (V): CA 59.990 59.990 61.612 -1.622 RESID 50 (V): CB 30.451 30.451 32.692 -2.241 RESID 50 (V): H 7.772 7.772 8.380 -0.608 RESID 51 (D): N 126.344 126.344 127.552 -1.208 RESID 51 (D): HA 5.450 5.450 5.284 0.166 RESID 51 (D): CA 50.585 50.585 53.566 -2.981 RESID 51 (D): CB 40.739 40.739 43.593 -2.854 RESID 51 (D): H 8.604 8.604 8.231 0.373 RESID 52 (L): N 123.955 123.955 118.395 5.560 RESID 52 (L): HA 4.793 4.793 5.207 -0.414 RESID 52 (L): C 170.298 170.298 174.931 -4.633 RESID 52 (L): CA 50.698 50.698 54.000 -3.302 RESID 52 (L): CB 43.572 43.572 45.237 -1.665 RESID 52 (L): H 9.454 9.454 8.560 0.894 RESID 53 (L): N 125.210 125.210 118.759 6.451 RESID 53 (L): HA 4.799 4.799 5.425 -0.626 RESID 53 (L): CA 50.591 50.591 53.177 -2.586 RESID 53 (L): CB 42.901 42.901 44.566 -1.665 RESID 53 (L): H 9.083 9.083 8.756 0.327 RESID 54 (I): N 127.066 127.066 120.950 6.116 RESID 54 (I): HA 4.813 4.813 5.012 -0.199 RESID 54 (I): C 172.261 172.261 175.560 -3.299 RESID 54 (I): CA 56.475 56.475 60.101 -3.626 RESID 54 (I): CB 37.012 37.012 38.572 -1.560 RESID 54 (I): H 9.297 9.297 9.074 0.223 RESID 55 (I): N 127.251 127.251 129.600 -2.349 RESID 55 (I): HA 4.679 4.679 4.470 0.209 RESID 55 (I): C 172.867 172.867 174.966 -2.099 RESID 55 (I): CA 55.457 55.457 60.849 -5.392 RESID 55 (I): CB 32.864 32.864 37.861 -4.997 RESID 55 (I): H 9.243 9.243 8.654 0.589 RESID 56 (V): N 129.261 129.261 126.685 2.576 RESID 56 (V): HA 4.294 4.294 4.595 -0.301 RESID 56 (V): CA 56.583 56.583 58.361 -1.778 RESID 56 (V): CB 30.675 30.675 33.737 -3.062 RESID 56 (V): H 9.175 9.175 8.561 0.614 RESID 57 (P): HA 4.345 4.345 4.396 -0.051 RESID 57 (P): C 173.728 173.728 176.195 -2.467 RESID 57 (P): CA 62.249 62.249 63.675 -1.426 RESID 57 (P): CB 30.015 30.015 32.300 -2.285 RESID 58 (E): N 113.921 113.921 117.569 -3.648 RESID 58 (E): HA 4.729 4.729 4.503 0.226 RESID 58 (E): C 173.180 173.180 175.997 -2.817 RESID 58 (E): CA 51.987 51.987 54.859 -2.872 RESID 58 (E): CB 29.787 29.787 32.282 -2.495 RESID 58 (E): H 6.736 6.736 7.765 -1.029 RESID 59 (K): N 126.244 126.244 125.326 0.918 RESID 59 (K): HA 3.840 3.840 3.911 -0.071 RESID 59 (K): C 176.304 176.304 178.135 -1.831 RESID 59 (K): CA 57.420 57.420 60.313 -2.893 RESID 59 (K): CB 29.558 29.558 32.500 -2.942 RESID 59 (K): H 8.921 8.921 8.835 0.086 RESID 60 (K): N 117.478 117.478 118.263 -0.785 RESID 60 (K): HA 4.180 4.180 3.913 0.267 RESID 60 (K): C 174.224 174.224 178.036 -3.812 RESID 60 (K): CA 55.838 55.838 59.184 -3.346 RESID 60 (K): CB 28.886 28.886 31.717 -2.831 RESID 60 (K): H 8.956 8.956 8.010 0.946 RESID 61 (L): N 115.179 115.179 118.925 -3.746 RESID 61 (L): HA 4.181 4.181 3.596 0.585 RESID 61 (L): C 175.686 175.686 179.166 -3.480 RESID 61 (L): CA 52.429 52.429 56.898 -4.470 RESID 61 (L): CB 39.397 39.397 41.608 -2.211 RESID 61 (L): H 7.313 7.313 7.620 -0.307 RESID 62 (L): N 119.327 119.327 118.815 0.512 RESID 62 (L): HA 3.760 3.760 3.871 -0.111 RESID 62 (L): CA 56.715 56.715 58.069 -1.354 RESID 62 (L): CB 39.077 39.077 41.795 -2.718 RESID 62 (L): H 7.326 7.326 7.784 -0.458 RESID 63 (K): N 114.038 114.038 117.257 -3.219 RESID 63 (K): HA 3.924 3.924 4.045 -0.121 RESID 63 (K): C 172.679 172.679 178.502 -5.823 RESID 63 (K): CA 55.159 55.159 58.578 -3.419 RESID 63 (K): CB 28.886 28.886 32.335 -3.449 RESID 63 (K): H 8.123 8.123 7.634 0.489 RESID 64 (H): N 114.797 114.797 117.677 -2.880 RESID 64 (H): HA 4.466 4.466 4.475 -0.009 RESID 64 (H): C 173.618 173.618 176.730 -3.112 RESID 64 (H): CA 53.573 53.573 57.459 -3.886 RESID 64 (H): CB 30.461 30.461 30.233 0.228 RESID 64 (H): H 7.601 7.601 7.894 -0.293 RESID 65 (V): N 118.174 118.174 115.734 2.440 RESID 65 (V): HA 2.901 2.901 3.374 -0.473 RESID 65 (V): C 173.605 173.605 176.319 -2.714 RESID 65 (V): CA 63.760 63.760 63.792 -0.032 RESID 65 (V): CB 28.195 28.195 30.789 -2.594 RESID 65 (V): H 6.850 6.850 7.065 -0.215 RESID 66 (L): N 114.018 114.018 119.846 -5.828 RESID 66 (L): HA 4.141 4.141 4.214 -0.073 RESID 66 (L): C 175.101 175.101 177.115 -2.014 RESID 66 (L): CA 55.851 55.851 57.770 -1.919 RESID 66 (L): CB 34.775 34.775 39.597 -4.822 RESID 66 (L): H 8.703 8.703 7.256 1.447 RESID 67 (P): HA 4.439 4.439 4.241 0.198 RESID 67 (P): C 173.863 173.863 177.234 -3.371 RESID 67 (P): CA 62.646 62.646 64.799 -2.153 RESID 67 (P): CB 28.880 28.880 31.916 -3.036 RESID 68 (N): N 111.480 111.480 115.287 -3.807 RESID 68 (N): HA 5.252 5.252 4.952 0.300 RESID 68 (N): CA 48.600 48.600 52.422 -3.822 RESID 68 (N): CB 38.353 38.353 41.179 -2.826 RESID 68 (N): H 7.011 7.011 8.096 -1.085 RESID 69 (I): N 122.641 122.641 122.869 -0.228 RESID 69 (I): HA 4.544 4.544 4.488 0.056 RESID 69 (I): C 171.509 171.509 173.940 -2.431 RESID 69 (I): CA 57.205 57.205 60.165 -2.960 RESID 69 (I): CB 36.580 36.580 41.028 -4.447 RESID 69 (I): H 7.151 7.151 8.680 -1.529 RESID 70 (R): N 126.375 126.375 126.791 -0.416 RESID 70 (R): HA 4.755 4.755 4.464 0.291 RESID 70 (R): C 171.802 171.802 173.882 -2.080 RESID 70 (R): CA 50.857 50.857 53.872 -3.015 RESID 70 (R): CB 30.675 30.675 35.294 -4.619 RESID 70 (R): H 8.945 8.945 9.100 -0.155 RESID 71 (I): N 119.088 119.088 119.280 -0.192 RESID 71 (I): HA 4.634 4.634 4.943 -0.309 RESID 71 (I): C 172.804 172.804 175.628 -2.824 RESID 71 (I): CA 57.418 57.418 59.292 -1.874 RESID 71 (I): CB 36.346 36.346 41.483 -5.137 RESID 71 (I): H 7.580 7.580 8.611 -1.031 RESID 72 (K): N 128.132 128.132 124.980 3.152 RESID 72 (K): HA 4.207 4.207 4.420 -0.213 RESID 72 (K): C 174.871 174.871 177.157 -2.286 RESID 72 (K): CA 54.932 54.932 55.406 -0.474 RESID 72 (K): CB 29.777 29.777 31.273 -1.496 RESID 72 (K): H 8.617 8.617 8.378 0.239 RESID 73 (G): N 113.270 113.270 112.329 0.941 RESID 73 (G): C 171.071 171.071 173.682 -2.611 RESID 73 (G): CA 43.606 43.606 45.612 -2.006 RESID 73 (G): H 8.858 8.858 8.771 0.087 RESID 74 (L): N 119.818 119.818 119.931 -0.113 RESID 74 (L): HA 4.930 4.930 4.645 0.285 RESID 74 (L): C 173.034 173.034 175.215 -2.181 RESID 74 (L): CA 51.310 51.310 54.070 -2.760 RESID 74 (L): CB 42.454 42.454 45.948 -3.494 RESID 74 (L): H 7.421 7.421 7.593 -0.172 RESID 75 (S): N 119.707 119.707 117.668 2.039 RESID 75 (S): HA 4.681 4.681 4.660 0.021 RESID 75 (S): C 170.361 170.361 173.585 -3.224 RESID 75 (S): CA 55.617 55.617 57.560 -1.943 RESID 75 (S): CB 61.050 61.050 64.043 -2.993 RESID 75 (S): H 8.965 8.965 8.585 0.380 RESID 76 (F): N 118.818 118.818 119.866 -1.048 RESID 76 (F): HA 5.705 5.705 5.914 -0.209 RESID 76 (F): C 170.716 170.716 174.819 -4.103 RESID 76 (F): CA 53.118 53.118 55.492 -2.373 RESID 76 (F): CB 40.217 40.217 42.567 -2.350 RESID 76 (F): H 8.069 8.069 7.859 0.210 RESID 77 (S): N 114.348 114.348 114.551 -0.203 RESID 77 (S): HA 4.735 4.735 4.893 -0.158 RESID 77 (S): CA 53.572 53.572 57.717 -4.145 RESID 77 (S): CB 63.312 63.312 65.872 -2.560 RESID 77 (S): H 8.976 8.976 8.914 0.062 RESID 78 (V): N 124.421 124.421 123.748 0.673 RESID 78 (V): HA 4.235 4.235 4.333 -0.098 RESID 78 (V): C 173.326 173.326 175.434 -2.108 RESID 78 (V): CA 59.921 59.921 61.837 -1.916 RESID 78 (V): CB 30.004 30.004 32.898 -2.894 RESID 78 (V): H 8.941 8.941 8.731 0.210 RESID 79 (K): N 129.422 129.422 128.555 0.867 RESID 79 (K): HA 4.398 4.398 4.837 -0.439 RESID 79 (K): C 173.702 173.702 175.044 -1.342 RESID 79 (K): CA 54.028 54.028 54.450 -0.422 RESID 79 (K): CB 30.010 30.010 36.514 -6.504 RESID 79 (K): H 9.177 9.177 8.996 0.181 RESID 80 (V): N 116.181 116.181 119.658 -3.477 RESID 80 (V): HA 4.261 4.261 4.332 -0.071 RESID 80 (V): CA 58.560 58.560 61.050 -2.490 RESID 80 (V): CB 32.060 32.060 34.083 -2.023 RESID 80 (V): H 7.542 7.542 8.412 -0.870 RESID 81 (C): N 126.647 126.647 124.977 1.670 RESID 81 (C): HA 4.683 4.683 4.687 -0.004 RESID 81 (C): C 169.797 169.797 173.972 -4.175 RESID 81 (C): CA 56.513 56.513 57.917 -1.404 RESID 81 (C): CB 25.931 25.931 29.242 -3.311 RESID 81 (C): H 8.934 8.934 8.904 0.030 RESID 82 (G): N 117.876 117.876 114.602 3.274 RESID 82 (G): C 168.878 168.878 174.536 -5.658 RESID 82 (G): CA 41.560 41.560 46.389 -4.829 RESID 82 (G): H 8.044 8.044 8.188 -0.144 RESID 83 (E): N 116.633 116.633 122.050 -5.417 RESID 83 (E): HA 3.968 3.968 4.391 -0.423 RESID 83 (E): C 175.936 175.936 177.860 -1.924 RESID 83 (E): CA 56.749 56.749 57.497 -0.748 RESID 83 (E): CB 28.196 28.196 30.047 -1.851 RESID 83 (E): H 8.286 8.286 8.645 -0.359 RESID 84 (R): N 113.342 113.342 117.229 -3.887 RESID 84 (R): HA 4.848 4.848 4.554 0.294 RESID 84 (R): C 173.430 173.430 175.640 -2.210 RESID 84 (R): CA 51.314 51.314 55.475 -4.161 RESID 84 (R): CB 29.334 29.334 31.349 -2.015 RESID 84 (R): H 8.366 8.366 8.267 0.099 RESID 85 (K): N 119.067 119.067 120.251 -1.184 RESID 85 (K): HA 5.200 5.200 4.574 0.626 RESID 85 (K): C 172.031 172.031 175.564 -3.533 RESID 85 (K): CA 52.900 52.900 56.575 -3.675 RESID 85 (K): CB 32.729 32.729 34.549 -1.820 RESID 85 (K): H 6.794 6.794 7.938 -1.144 RESID 86 (C): N 127.355 127.355 118.526 8.829 RESID 86 (C): HA 4.926 4.926 4.778 0.148 RESID 86 (C): C 168.043 168.043 172.831 -4.788 RESID 86 (C): CA 53.124 53.124 57.521 -4.397 RESID 86 (C): CB 28.422 28.422 31.218 -2.796 RESID 86 (C): H 9.257 9.257 8.682 0.575 RESID 87 (V): N 125.351 125.351 120.556 4.795 RESID 87 (V): HA 4.705 4.705 4.623 0.082 RESID 87 (V): C 171.864 171.864 174.015 -2.151 RESID 87 (V): CA 59.016 59.016 61.565 -2.549 RESID 87 (V): CB 31.144 31.144 34.646 -3.502 RESID 87 (V): H 8.627 8.627 8.940 -0.313 RESID 88 (L): N 127.342 127.342 122.998 4.344 RESID 88 (L): HA 5.324 5.324 5.428 -0.104 RESID 88 (L): C 172.992 172.992 174.819 -1.827 RESID 88 (L): CA 50.172 50.172 53.973 -3.801 RESID 88 (L): CB 42.700 42.700 47.356 -4.656 RESID 88 (L): H 9.566 9.566 9.111 0.455 RESID 89 (F): N 119.585 119.585 120.203 -0.618 RESID 89 (F): HA 5.605 5.605 5.266 0.339 RESID 89 (F): C 174.224 174.224 175.288 -1.064 RESID 89 (F): CA 53.119 53.119 56.937 -3.818 RESID 89 (F): CB 37.031 37.031 42.621 -5.590 RESID 89 (F): H 8.928 8.928 8.721 0.207 RESID 90 (I): N 118.580 118.580 116.689 1.891 RESID 90 (I): HA 5.129 5.129 5.666 -0.537 RESID 90 (I): C 170.904 170.904 174.287 -3.383 RESID 90 (I): CA 56.296 56.296 59.692 -3.396 RESID 90 (I): CB 38.617 38.617 42.010 -3.393 RESID 90 (I): H 9.351 9.351 9.423 -0.072 RESID 91 (E): N 122.976 122.976 126.160 -3.184 RESID 91 (E): HA 5.160 5.160 5.184 -0.024 RESID 91 (E): C 172.867 172.867 174.397 -1.530 RESID 91 (E): CA 52.217 52.217 55.302 -3.085 RESID 91 (E): CB 27.975 27.975 34.198 -6.223 RESID 91 (E): H 8.149 8.149 9.409 -1.260 RESID 92 (W): N 126.743 126.743 123.427 3.316 RESID 92 (W): HA 4.850 4.850 5.202 -0.352 RESID 92 (W): C 172.240 172.240 174.842 -2.602 RESID 92 (W): CA 53.806 53.806 57.525 -3.719 RESID 92 (W): CB 28.662 28.662 31.620 -2.958 RESID 92 (W): H 9.313 9.313 8.599 0.714 RESID 93 (E): N 126.797 126.797 121.804 4.993 RESID 93 (E): HA 3.474 3.474 3.916 -0.442 RESID 93 (E): C 172.908 172.908 175.543 -2.635 RESID 93 (E): CA 54.477 54.477 57.367 -2.890 RESID 93 (E): CB 24.124 24.124 28.268 -4.144 RESID 93 (E): H 8.797 8.797 9.066 -0.269 RESID 94 (K): N 108.122 108.122 110.623 -2.501 RESID 94 (K): HA 3.698 3.698 3.926 -0.228 RESID 94 (K): C 172.637 172.637 175.956 -3.319 RESID 94 (K): CA 55.159 55.159 57.175 -2.016 RESID 94 (K): CB 26.840 26.840 30.723 -3.883 RESID 94 (K): H 8.537 8.537 8.444 0.093 RESID 95 (K): N 120.999 120.999 118.634 2.365 RESID 95 (K): HA 4.560 4.560 4.382 0.178 RESID 95 (K): C 171.572 171.572 174.375 -2.803 RESID 95 (K): CA 51.985 51.985 54.386 -2.401 RESID 95 (K): CB 32.730 32.730 35.268 -2.538 RESID 95 (K): H 7.820 7.820 7.460 0.360 RESID 96 (T): N 115.342 115.342 113.404 1.938 RESID 96 (T): HA 5.254 5.254 5.080 0.174 RESID 96 (T): C 171.518 171.518 173.012 -1.494 RESID 96 (T): CA 58.781 58.781 60.308 -1.527 RESID 96 (T): CB 67.391 67.391 71.106 -3.716 RESID 96 (T): H 7.781 7.781 7.747 0.034 RESID 97 (Y): N 123.430 123.430 121.934 1.496 RESID 97 (Y): HA 4.760 4.760 4.808 -0.048 RESID 97 (Y): C 170.444 170.444 174.505 -4.061 RESID 97 (Y): CA 53.354 53.354 56.760 -3.406 RESID 97 (Y): CB 39.756 39.756 42.476 -2.720 RESID 97 (Y): H 9.020 9.020 9.385 -0.365 RESID 98 (Q): N 122.635 122.635 119.839 2.796 RESID 98 (Q): HA 4.656 4.656 4.479 0.177 RESID 98 (Q): C 169.901 169.901 173.823 -3.922 RESID 98 (Q): CA 52.894 52.894 55.034 -2.140 RESID 98 (Q): CB 27.974 27.974 31.140 -3.166 RESID 98 (Q): H 8.695 8.695 9.005 -0.310 RESID 99 (L): N 130.510 130.510 126.399 4.111 RESID 99 (L): HA 4.959 4.959 5.061 -0.102 RESID 99 (L): C 169.895 169.895 174.179 -4.284 RESID 99 (L): CA 50.180 50.180 53.204 -3.024 RESID 99 (L): CB 43.146 43.146 44.742 -1.596 RESID 99 (L): H 9.206 9.206 8.823 0.383 RESID 100 (D): N 129.093 129.093 127.895 1.198 RESID 100 (D): HA 5.105 5.105 4.747 0.358 RESID 100 (D): CA 49.501 49.501 53.723 -4.222 RESID 100 (D): CB 39.994 39.994 43.117 -3.123 RESID 100 (D): H 9.060 9.060 8.647 0.413 RESID 101 (L): N 119.756 119.756 120.526 -0.770 RESID 101 (L): HA 5.192 5.192 5.204 -0.012 RESID 101 (L): C 171.718 171.718 174.228 -2.510 RESID 101 (L): CA 49.501 49.501 52.910 -3.409 RESID 101 (L): CB 42.006 42.006 44.962 -2.956 RESID 101 (L): H 8.536 8.536 8.034 0.502 RESID 102 (F): N 119.803 119.803 120.706 -0.903 RESID 102 (F): HA 5.324 5.324 4.949 0.375 RESID 102 (F): CA 52.215 52.215 55.608 -3.393 RESID 102 (F): CB 39.528 39.528 41.634 -2.106 RESID 102 (F): H 8.733 8.733 8.398 0.335 RESID 103 (T): N 107.681 107.681 117.126 -9.445 RESID 103 (T): HA 5.646 5.646 4.665 0.981 RESID 103 (T): C 172.052 172.052 173.790 -1.738 RESID 103 (T): CA 55.611 55.611 60.779 -5.168 RESID 103 (T): CB 69.217 69.217 69.225 -0.008 RESID 103 (T): H 7.940 7.940 8.646 -0.706 RESID 104 (A): N 121.958 121.958 129.190 -7.232 RESID 104 (A): HA 4.573 4.573 4.968 -0.395 RESID 104 (A): C 172.992 172.992 175.146 -2.154 RESID 104 (A): CA 47.683 47.683 50.531 -2.848 RESID 104 (A): CB 20.951 20.951 22.945 -1.994 RESID 104 (A): H 8.651 8.651 9.067 -0.416 RESID 105 (L): N 120.296 120.296 119.069 1.227 RESID 105 (L): HA 4.934 4.934 5.175 -0.241 RESID 105 (L): C 172.031 172.031 178.969 -6.938 RESID 105 (L): CA 50.859 50.859 53.046 -2.187 RESID 105 (L): CB 40.201 40.201 43.355 -3.154 RESID 105 (L): H 8.351 8.351 8.997 -0.646 RESID 106 (A): N 124.152 124.152 123.096 1.056 RESID 106 (A): HA 3.827 3.827 4.055 -0.228 RESID 106 (A): C 178.338 178.338 179.131 -0.793 RESID 106 (A): CA 54.032 54.032 55.222 -1.190 RESID 106 (A): CB 15.507 15.507 18.543 -3.036 RESID 106 (A): H 8.068 8.068 8.414 -0.346 RESID 107 (E): N 115.897 115.897 114.752 1.145 RESID 107 (E): HA 4.261 4.261 4.122 0.139 RESID 107 (E): C 174.892 174.892 176.576 -1.684 RESID 107 (E): CA 56.292 56.292 57.661 -1.369 RESID 107 (E): CB 26.159 26.159 28.958 -2.799 RESID 107 (E): H 9.664 9.664 8.805 0.859 RESID 108 (E): N 115.684 115.684 119.035 -3.351 RESID 108 (E): HA 4.512 4.512 4.337 0.175 RESID 108 (E): CA 52.671 52.671 55.544 -2.873 RESID 108 (E): CB 27.747 27.747 29.378 -1.631 RESID 108 (E): H 7.632 7.632 7.762 -0.130 RESID 109 (K): N 119.324 119.324 121.982 -2.658 RESID 109 (K): HA 3.843 3.843 4.266 -0.423 RESID 109 (K): C 169.839 169.839 175.929 -6.090 RESID 109 (K): CA 60.592 60.592 61.861 -1.270 RESID 109 (K): CB 28.655 28.655 31.107 -2.452 RESID 109 (K): H 7.552 7.552 7.350 0.202 RESID 110 (P): HA 3.925 3.925 4.462 -0.537 RESID 110 (P): C 174.285 174.285 179.015 -4.730 RESID 110 (P): CA 63.998 63.998 65.731 -1.733 RESID 110 (P): CB 27.747 27.747 31.226 -3.479 RESID 111 (Y): N 114.378 114.378 118.806 -4.428 RESID 111 (Y): HA 3.830 3.830 4.244 -0.414 RESID 111 (Y): C 176.584 176.584 177.894 -1.310 RESID 111 (Y): CA 56.745 56.745 60.851 -4.106 RESID 111 (Y): CB 33.638 33.638 37.166 -3.529 RESID 111 (Y): H 6.388 6.388 8.460 -2.072 RESID 112 (A): N 124.190 124.190 121.688 2.502 RESID 112 (A): HA 3.899 3.899 4.129 -0.230 RESID 112 (A): C 176.208 176.208 179.676 -3.468 RESID 112 (A): CA 52.667 52.667 55.374 -2.707 RESID 112 (A): CB 16.420 16.420 18.440 -2.020 RESID 112 (A): H 8.620 8.620 7.761 0.859 RESID 113 (I): N 118.663 118.663 118.750 -0.087 RESID 113 (I): HA 3.326 3.326 3.936 -0.610 RESID 113 (I): C 175.477 175.477 178.053 -2.576 RESID 113 (I): CA 64.221 64.221 63.447 0.775 RESID 113 (I): CB 35.664 35.664 36.827 -1.163 RESID 113 (I): H 8.640 8.640 7.760 0.880 RESID 114 (F): N 121.946 121.946 120.472 1.474 RESID 114 (F): HA 4.550 4.550 4.038 0.512 RESID 114 (F): C 175.372 175.372 177.384 -2.012 RESID 114 (F): CA 59.451 59.451 61.855 -2.404 RESID 114 (F): CB 37.723 37.723 38.747 -1.024 RESID 114 (F): H 7.777 7.777 8.395 -0.618 RESID 115 (H): N 118.270 118.270 119.364 -1.094 RESID 115 (H): HA 3.920 3.920 3.675 0.245 RESID 115 (H): C 174.328 174.328 177.113 -2.785 RESID 115 (H): CA 57.425 57.425 59.481 -2.056 RESID 115 (H): CB 30.010 30.010 30.031 -0.021 RESID 115 (H): H 8.276 8.276 7.924 0.352 RESID 116 (F): N 109.884 109.884 114.797 -4.913 RESID 116 (F): HA 4.440 4.440 4.532 -0.092 RESID 116 (F): C 174.850 174.850 176.647 -1.797 RESID 116 (F): CA 57.199 57.199 59.596 -2.397 RESID 116 (F): CB 34.997 34.997 38.484 -3.487 RESID 116 (F): H 8.614 8.614 8.116 0.498 RESID 117 (T): N 116.995 116.995 114.809 2.186 RESID 117 (T): HA 4.309 4.309 4.095 0.214 RESID 117 (T): CA 64.224 64.224 65.953 -1.729 RESID 117 (T): CB 65.341 65.341 69.124 -3.783 RESID 117 (T): H 7.623 7.623 7.857 -0.234 RESID 118 (G): N 106.807 106.807 106.202 0.605 RESID 118 (G): C 167.625 167.625 171.522 -3.897 RESID 118 (G): CA 41.569 41.569 44.602 -3.033 RESID 118 (G): H 6.897 6.897 7.692 -0.795 RESID 119 (P): HA 4.668 4.668 4.761 -0.093 RESID 119 (P): C 174.690 174.690 176.694 -2.004 RESID 119 (P): CA 60.373 60.373 62.038 -1.665 RESID 119 (P): CB 32.051 32.051 33.705 -1.654 RESID 120 (V): N 122.263 122.263 123.702 -1.439 RESID 120 (V): HA 3.025 3.025 3.447 -0.422 RESID 120 (V): C 174.670 174.670 177.285 -2.615 RESID 120 (V): CA 64.901 64.901 65.326 -0.425 RESID 120 (V): CB 28.422 28.422 32.052 -3.630 RESID 120 (V): H 9.418 9.418 8.545 0.873 RESID 121 (S): N 113.164 113.164 115.309 -2.145 RESID 121 (S): HA 3.815 3.815 4.069 -0.254 RESID 121 (S): CA 58.791 58.791 61.267 -2.476 RESID 121 (S): CB 58.548 58.548 62.155 -3.607 RESID 121 (S): H 8.380 8.380 8.289 0.091 RESID 122 (Y): N 124.525 124.525 123.918 0.607 RESID 122 (Y): HA 4.177 4.177 4.110 0.067 RESID 122 (Y): C 173.262 173.262 177.010 -3.748 RESID 122 (Y): CA 56.524 56.524 60.346 -3.822 RESID 122 (Y): CB 36.811 36.811 38.166 -1.355 RESID 122 (Y): H 6.441 6.441 7.408 -0.967 RESID 123 (L): N 117.017 117.017 119.148 -2.131 RESID 123 (L): HA 3.506 3.506 3.526 -0.020 RESID 123 (L): C 176.772 176.772 178.708 -1.936 RESID 123 (L): CA 54.702 54.702 57.913 -3.211 RESID 123 (L): CB 37.952 37.952 41.126 -3.174 RESID 123 (L): H 7.416 7.416 7.148 0.268 RESID 124 (I): N 117.820 117.820 119.341 -1.521 RESID 124 (I): HA 3.502 3.502 3.468 0.034 RESID 124 (I): C 175.957 175.957 178.281 -2.324 RESID 124 (I): CA 62.871 62.871 65.194 -2.323 RESID 124 (I): CB 35.225 35.225 37.252 -2.027 RESID 124 (I): H 8.440 8.440 8.024 0.416 RESID 125 (R): N 120.740 120.740 118.813 1.927 RESID 125 (R): HA 4.103 4.103 4.001 0.102 RESID 125 (R): C 176.813 176.813 179.069 -2.256 RESID 125 (R): CA 56.973 56.973 58.573 -1.600 RESID 125 (R): CB 27.288 27.288 29.550 -2.262 RESID 125 (R): H 7.086 7.086 7.680 -0.594 RESID 126 (I): N 122.126 122.126 120.348 1.778 RESID 126 (I): HA 3.413 3.413 3.419 -0.006 RESID 126 (I): C 171.718 171.718 177.582 -5.864 RESID 126 (I): CA 59.917 59.917 63.291 -3.374 RESID 126 (I): CB 33.627 33.627 37.068 -3.441 RESID 126 (I): H 7.811 7.811 7.781 0.030 RESID 127 (R): N 119.063 119.063 121.061 -1.998 RESID 127 (R): HA 3.913 3.913 3.925 -0.012 RESID 127 (R): C 177.001 177.001 178.377 -1.376 RESID 127 (R): CA 57.659 57.659 59.137 -1.478 RESID 127 (R): CB 27.521 27.521 29.551 -2.030 RESID 127 (R): H 8.807 8.807 8.450 0.357 RESID 128 (A): N 122.268 122.268 120.496 1.772 RESID 128 (A): HA 4.182 4.182 4.172 0.010 RESID 128 (A): C 177.502 177.502 179.507 -2.005 RESID 128 (A): CA 52.443 52.443 54.768 -2.325 RESID 128 (A): CB 15.059 15.059 18.040 -2.981 RESID 128 (A): H 7.987 7.987 7.879 0.108 RESID 129 (A): N 121.273 121.273 122.164 -0.891 RESID 129 (A): HA 4.265 4.265 4.079 0.186 RESID 129 (A): C 178.735 178.735 179.936 -1.201 RESID 129 (A): CA 52.226 52.226 55.069 -2.843 RESID 129 (A): CB 15.512 15.512 18.430 -2.917 RESID 129 (A): H 7.528 7.528 7.672 -0.144 RESID 130 (L): N 118.557 118.557 118.604 -0.047 RESID 130 (L): HA 4.205 4.205 3.988 0.217 RESID 130 (L): C 177.106 177.106 179.393 -2.287 RESID 130 (L): CA 54.709 54.709 58.285 -3.576 RESID 130 (L): CB 38.618 38.618 41.650 -3.032 RESID 130 (L): H 8.388 8.388 8.563 -0.175 RESID 131 (K): N 121.673 121.673 120.366 1.307 RESID 131 (K): HA 4.271 4.271 4.258 0.013 RESID 131 (K): C 177.440 177.440 179.211 -1.771 RESID 131 (K): CA 56.753 56.753 58.911 -2.158 RESID 131 (K): CB 29.557 29.557 31.893 -2.336 RESID 131 (K): H 8.325 8.325 7.938 0.387 RESID 132 (K): N 117.933 117.933 117.627 0.306 RESID 132 (K): HA 4.158 4.158 4.216 -0.058 RESID 132 (K): C 174.642 174.642 178.763 -4.121 RESID 132 (K): CA 56.065 56.065 57.485 -1.420 RESID 132 (K): CB 29.557 29.557 32.051 -2.494 RESID 132 (K): H 7.342 7.342 7.721 -0.379 RESID 133 (K): N 116.405 116.405 117.049 -0.644 RESID 133 (K): HA 4.417 4.417 4.322 0.095 RESID 133 (K): C 171.781 171.781 176.296 -4.515 RESID 133 (K): CA 52.443 52.443 56.255 -3.812 RESID 133 (K): CB 30.465 30.465 32.413 -1.948 RESID 133 (K): H 7.373 7.373 7.694 -0.321 RESID 134 (N): N 112.355 112.355 115.030 -2.675 RESID 134 (N): HA 4.339 4.339 4.398 -0.059 RESID 134 (N): C 171.133 171.133 173.404 -2.271 RESID 134 (N): CA 51.993 51.993 54.104 -2.111 RESID 134 (N): CB 34.091 34.091 36.963 -2.872 RESID 134 (N): H 7.969 7.969 7.601 0.368 RESID 135 (Y): N 114.995 114.995 117.265 -2.270 RESID 135 (Y): HA 5.705 5.705 5.227 0.478 RESID 135 (Y): C 173.556 173.556 174.369 -0.813 RESID 135 (Y): CA 53.351 53.351 57.130 -3.779 RESID 135 (Y): CB 39.756 39.756 43.099 -3.343 RESID 135 (Y): H 7.748 7.748 8.580 -0.832 RESID 136 (K): N 121.899 121.899 122.735 -0.836 RESID 136 (K): HA 4.636 4.636 4.836 -0.200 RESID 136 (K): C 170.632 170.632 174.681 -4.049 RESID 136 (K): CA 52.452 52.452 54.810 -2.358 RESID 136 (K): CB 33.182 33.182 35.824 -2.642 RESID 136 (K): H 9.319 9.319 9.077 0.242 RESID 137 (L): N 126.698 126.698 128.189 -1.491 RESID 137 (L): HA 5.372 5.372 4.693 0.679 RESID 137 (L): C 172.679 172.679 175.204 -2.525 RESID 137 (L): CA 50.631 50.631 54.971 -4.340 RESID 137 (L): CB 44.069 44.069 43.748 0.320 RESID 137 (L): H 8.856 8.856 8.713 0.143 RESID 138 (N): N 125.299 125.299 120.151 5.148 RESID 138 (N): HA 4.750 4.750 4.894 -0.144 RESID 138 (N): C 172.198 172.198 175.900 -3.702 RESID 138 (N): CA 49.727 49.727 52.906 -3.179 RESID 138 (N): CB 35.446 35.446 42.200 -6.754 RESID 138 (N): H 8.856 8.856 8.430 0.426 RESID 139 (Q): N 116.462 116.462 119.268 -2.806 RESID 139 (Q): HA 3.538 3.538 4.201 -0.663 RESID 139 (Q): C 171.363 171.363 175.863 -4.500 RESID 139 (Q): CA 54.480 54.480 58.038 -3.558 RESID 139 (Q): CB 23.668 23.668 28.364 -4.696 RESID 139 (Q): H 9.317 9.317 8.738 0.579 RESID 140 (Y): N 120.138 120.138 111.404 8.734 RESID 140 (Y): HA 4.507 4.507 4.521 -0.014 RESID 140 (Y): CA 54.480 54.480 57.508 -3.028 RESID 140 (Y): CB 35.452 35.452 38.982 -3.530 RESID 140 (Y): H 8.590 8.590 7.286 1.304 RESID 141 (G): N 105.529 105.529 104.593 0.936 RESID 141 (G): C 165.370 165.370 172.016 -6.646 RESID 141 (G): CA 41.566 41.566 45.078 -3.512 RESID 141 (G): H 7.236 7.236 7.563 -0.327 RESID 142 (L): N 119.237 119.237 120.156 -0.919 RESID 142 (L): HA 4.947 4.947 5.091 -0.144 RESID 142 (L): C 169.860 169.860 174.947 -5.087 RESID 142 (L): CA 50.180 50.180 53.265 -3.085 RESID 142 (L): CB 42.700 42.700 45.252 -2.552 RESID 142 (L): H 7.516 7.516 8.686 -1.170 RESID 143 (F): N 122.506 122.506 123.197 -0.691 RESID 143 (F): HA 5.096 5.096 5.123 -0.027 RESID 143 (F): C 172.470 172.470 174.872 -2.402 RESID 143 (F): CA 53.571 53.571 56.801 -3.230 RESID 143 (F): CB 40.430 40.430 41.197 -0.767 RESID 143 (F): H 9.403 9.403 9.536 -0.133 RESID 144 (K): N 122.899 122.899 126.029 -3.130 RESID 144 (K): HA 4.683 4.683 4.134 0.549 RESID 144 (K): C 174.224 174.224 176.905 -2.681 RESID 144 (K): CA 52.670 52.670 55.303 -2.633 RESID 144 (K): CB 31.598 31.598 32.011 -0.413 RESID 144 (K): H 8.931 8.931 8.874 0.057 RESID 145 (N): N 126.562 126.562 124.885 1.677 RESID 145 (N): HA 4.250 4.250 4.184 0.066 RESID 145 (N): CA 53.223 53.223 56.590 -3.367 RESID 145 (N): CB 34.577 34.577 37.618 -3.042 RESID 145 (N): H 9.225 9.225 8.989 0.236 RESID 146 (Q): N 112.109 112.109 114.703 -2.594 RESID 146 (Q): HA 3.990 3.990 4.581 -0.591 RESID 146 (Q): CA 54.316 54.316 55.995 -1.679 RESID 146 (Q): CB 25.019 25.019 30.822 -5.803 RESID 146 (Q): H 8.869 8.869 8.325 0.544 RESID 147 (T): N 116.974 116.974 119.950 -2.976 RESID 147 (T): HA 4.560 4.560 4.536 0.024 RESID 147 (T): C 170.444 170.444 173.254 -2.810 RESID 147 (T): CA 59.235 59.235 62.229 -2.994 RESID 147 (T): CB 68.081 68.081 70.057 -1.976 RESID 147 (T): H 8.018 8.018 8.373 -0.355 RESID 148 (L): N 130.060 130.060 130.092 -0.032 RESID 148 (L): HA 3.652 3.652 4.408 -0.756 RESID 148 (L): C 173.952 173.952 175.670 -1.718 RESID 148 (L): CA 53.120 53.120 54.869 -1.749 RESID 148 (L): CB 39.982 39.982 42.663 -2.681 RESID 148 (L): H 8.717 8.717 8.774 -0.057 RESID 149 (V): N 130.244 130.244 128.186 2.058 RESID 149 (V): HA 4.222 4.222 4.618 -0.396 RESID 149 (V): C 172.094 172.094 173.955 -1.861 RESID 149 (V): CA 56.970 56.970 59.001 -2.031 RESID 149 (V): CB 29.780 29.780 34.404 -4.624 RESID 149 (V): H 9.015 9.015 9.088 -0.073 RESID 150 (P): HA 4.534 4.534 4.504 0.030 RESID 150 (P): C 173.323 173.323 175.809 -2.486 RESID 150 (P): CA 59.697 59.697 62.269 -2.572 RESID 150 (P): CB 27.064 27.064 32.435 -5.371 RESID 151 (L): N 123.695 123.695 115.830 7.865 RESID 151 (L): HA 4.395 4.395 4.802 -0.407 RESID 151 (L): C 174.892 174.892 176.404 -1.512 RESID 151 (L): CA 51.545 51.545 53.484 -1.939 RESID 151 (L): CB 42.476 42.476 42.190 0.286 RESID 151 (L): H 7.941 7.941 8.242 -0.301 RESID 152 (K): N 126.881 126.881 122.698 4.183 RESID 152 (K): HA 4.505 4.505 4.455 0.050 RESID 152 (K): C 172.261 172.261 175.271 -3.010 RESID 152 (K): CA 52.335 52.335 56.234 -3.900 RESID 152 (K): CB 27.594 27.594 32.169 -4.575 RESID 152 (K): H 9.306 9.306 8.679 0.627 RESID 153 (I): N 114.198 114.198 116.498 -2.300 RESID 153 (I): HA 4.584 4.584 4.428 0.156 RESID 153 (I): C 173.075 173.075 173.892 -0.817 RESID 153 (I): CA 56.304 56.304 59.502 -3.199 RESID 153 (I): CB 39.979 39.979 40.901 -0.923 RESID 153 (I): H 7.154 7.154 7.577 -0.423 RESID 154 (T): N 111.055 111.055 114.336 -3.281 RESID 154 (T): HA 4.539 4.539 4.604 -0.065 RESID 154 (T): CA 59.704 59.704 61.496 -1.792 RESID 154 (T): CB 68.529 68.529 69.458 -0.929 RESID 154 (T): H 9.370 9.370 8.388 0.982 RESID 155 (T): N 111.163 111.163 114.993 -3.830 RESID 155 (T): HA 4.899 4.899 4.653 0.246 RESID 155 (T): C 172.081 172.081 174.921 -2.840 RESID 155 (T): CA 56.519 56.519 60.936 -4.417 RESID 155 (T): CB 70.667 70.667 71.466 -0.799 RESID 155 (T): H 7.692 7.692 7.662 0.030 RESID 156 (E): N 123.371 123.371 124.774 -1.403 RESID 156 (E): HA 3.758 3.758 3.984 -0.226 RESID 156 (E): CA 56.758 56.758 61.129 -4.371 RESID 156 (E): CB 26.873 26.873 29.205 -2.332 RESID 156 (E): H 9.411 9.411 8.929 0.482 RESID 157 (K): N 119.344 119.344 119.433 -0.089 RESID 157 (K): HA 3.791 3.791 3.878 -0.087 RESID 157 (K): C 175.957 175.957 179.189 -3.232 RESID 157 (K): CA 57.879 57.879 59.105 -1.226 RESID 157 (K): CB 29.768 29.768 31.583 -1.815 RESID 157 (K): H 8.238 8.238 8.257 -0.019 RESID 158 (E): N 117.820 117.820 119.235 -1.415 RESID 158 (E): HA 3.849 3.849 4.130 -0.281 RESID 158 (E): C 176.131 176.131 178.956 -2.825 RESID 158 (E): CA 56.296 56.296 59.249 -2.953 RESID 158 (E): CB 27.519 27.519 28.954 -1.435 RESID 158 (E): H 7.581 7.581 8.229 -0.648 RESID 159 (L): N 120.044 120.044 121.282 -1.238 RESID 159 (L): HA 3.637 3.637 4.035 -0.398 RESID 159 (L): C 173.681 173.681 178.529 -4.848 RESID 159 (L): CA 55.843 55.843 58.195 -2.352 RESID 159 (L): CB 38.381 38.381 41.844 -3.463 RESID 159 (L): H 7.576 7.576 8.111 -0.535 RESID 160 (I): N 117.708 117.708 116.800 0.908 RESID 160 (I): HA 3.182 3.182 3.540 -0.358 RESID 160 (I): C 174.328 174.328 177.793 -3.465 RESID 160 (I): CA 62.868 62.868 65.331 -2.463 RESID 160 (I): CB 35.893 35.893 37.228 -1.335 RESID 160 (I): H 7.823 7.823 8.490 -0.667 RESID 161 (K): N 117.822 117.822 120.437 -2.615 RESID 161 (K): HA 4.214 4.214 4.028 0.186 RESID 161 (K): C 178.212 178.212 179.097 -0.885 RESID 161 (K): CA 56.516 56.516 59.497 -2.981 RESID 161 (K): CB 29.333 29.333 32.260 -2.927 RESID 161 (K): H 7.435 7.435 8.382 -0.947 RESID 162 (E): N 121.391 121.391 119.763 1.628 RESID 162 (E): HA 3.960 3.960 4.057 -0.097 RESID 162 (E): C 175.978 175.978 178.247 -2.269 RESID 162 (E): CA 55.832 55.832 58.534 -2.702 RESID 162 (E): CB 26.156 26.156 29.349 -3.193 RESID 162 (E): H 8.255 8.255 7.813 0.442 RESID 163 (L): N 116.062 116.062 116.951 -0.889 RESID 163 (L): HA 3.949 3.949 3.981 -0.032 RESID 163 (L): CA 52.671 52.671 55.819 -3.148 RESID 163 (L): CB 39.530 39.530 42.669 -3.139 RESID 163 (L): H 7.833 7.833 8.065 -0.232 RESID 164 (G): N 104.226 104.226 104.177 0.049 RESID 164 (G): C 171.697 171.697 174.115 -2.418 RESID 164 (G): CA 42.242 42.242 44.669 -2.427 RESID 164 (G): H 7.620 7.620 7.620 -0.000 RESID 165 (F): N 118.516 118.516 118.966 -0.450 RESID 165 (F): HA 4.862 4.862 5.024 -0.162 RESID 165 (F): C 171.843 171.843 174.647 -2.804 RESID 165 (F): CA 53.361 53.361 56.270 -2.909 RESID 165 (F): CB 38.621 38.621 41.675 -3.054 RESID 165 (F): H 7.333 7.333 8.263 -0.930 RESID 166 (T): N 116.657 116.657 114.519 2.138 RESID 166 (T): HA 4.138 4.138 4.580 -0.442 RESID 166 (T): C 171.739 171.739 173.373 -1.634 RESID 166 (T): CA 60.154 60.154 60.471 -0.317 RESID 166 (T): CB 67.148 67.148 70.709 -3.561 RESID 166 (T): H 8.514 8.514 8.770 -0.256 RESID 167 (Y): N 127.611 127.611 124.668 2.943 RESID 167 (Y): HA 4.040 4.040 4.691 -0.651 RESID 167 (Y): CA 58.110 58.110 57.883 0.227 RESID 167 (Y): CB 35.312 35.312 38.688 -3.376 RESID 167 (Y): H 8.995 8.995 8.682 0.313 RESID 168 (R): N 126.847 126.847 126.592 0.255 RESID 168 (R): HA 4.472 4.472 4.412 0.060 RESID 168 (R): C 172.971 172.971 174.246 -1.275 RESID 168 (R): CA 49.948 49.948 53.618 -3.670 RESID 168 (R): CB 30.236 30.236 32.560 -2.324 RESID 168 (R): H 7.205 7.205 8.473 -1.268 RESID 169 (I): N 120.147 120.147 117.890 2.257 RESID 169 (I): HA 4.126 4.126 4.421 -0.295 RESID 169 (I): C 172.031 172.031 175.655 -3.624 RESID 169 (I): CA 58.334 58.334 57.013 1.321 RESID 169 (I): CB 32.957 32.957 39.461 -6.504 RESID 169 (I): H 8.351 8.351 7.949 0.402 RESID 170 (P): HA 3.361 3.361 4.147 -0.786 RESID 170 (P): C 174.623 174.623 178.707 -4.084 RESID 170 (P): CA 64.454 64.454 64.894 -0.440 RESID 170 (P): CB 29.329 29.329 31.835 -2.506 RESID 171 (K): N 113.088 113.088 117.525 -4.437 RESID 171 (K): HA 4.295 4.295 4.029 0.266 RESID 171 (K): C 173.347 173.347 177.302 -3.955 RESID 171 (K): CA 55.167 55.167 58.839 -3.672 RESID 171 (K): CB 30.010 30.010 31.734 -1.724 RESID 171 (K): H 8.334 8.334 8.236 0.098 RESID 172 (K): N 116.602 116.602 116.161 0.441 RESID 172 (K): HA 4.320 4.320 4.368 -0.048 RESID 172 (K): C 172.867 172.867 175.632 -2.765 RESID 172 (K): CA 51.763 51.763 54.626 -2.863 RESID 172 (K): CB 30.010 30.010 32.846 -2.836 RESID 172 (K): H 7.806 7.806 7.461 0.345 RESID 173 (R): N 121.494 121.494 117.633 3.861 RESID 173 (R): HA 3.404 3.404 3.872 -0.468 RESID 173 (R): C 170.089 170.089 175.228 -5.139 RESID 173 (R): CA 54.713 54.713 57.161 -2.448 RESID 173 (R): CB 26.837 26.837 28.984 -2.147 RESID 173 (R): H 6.852 6.852 7.530 -0.678 N HA C CA CB H RESID 3 (T): 1.632 -0.060 -2.671 -1.651 -1.893 0.345 RESID 4 (L): -1.594 -0.068 -2.430 -2.848 -4.239 -0.331 RESID 5 (I): 0.587 -0.002 -2.229 -3.265 -2.053 -0.153 RESID 6 (Q): 0.487 -0.022 -2.499 -2.976 -1.505 -0.245 RESID 7 (G): -0.822 ----- -4.036 -2.532 ----- 0.012 RESID 8 (K): -1.925 -0.327 -1.712 -1.206 -2.485 0.566 RESID 9 (K): 0.386 -0.097 -2.031 -2.700 -2.777 -0.073 RESID 10 (I): 4.186 -0.953 -2.541 -2.327 -3.319 -0.544 RESID 11 (V): -1.960 -0.346 -3.462 -0.811 -2.121 -0.337 RESID 12 (N): -2.342 0.021 ----- -3.175 -2.985 -0.487 RESID 13 (H): 0.129 -0.096 -2.904 -2.485 -0.889 -0.103 RESID 14 (L): -3.737 -0.085 -3.200 -3.612 -2.328 -0.387 RESID 15 (R): -3.403 -0.280 -5.010 -1.033 -2.130 -0.729 RESID 16 (S): -6.837 0.499 -2.137 -6.884 -1.456 -0.883 RESID 17 (R): 3.138 0.034 0.935 -0.806 -1.084 0.123 RESID 18 (L): 0.493 0.353 -1.840 -2.340 -1.620 1.480 RESID 19 (A): 0.044 -0.033 -4.125 -2.860 -1.111 -0.106 RESID 20 (F): -6.646 0.502 -3.275 -2.386 -2.409 -0.340 RESID 21 (E): 0.600 -0.126 -2.533 -1.973 -4.495 -1.136 RESID 22 (Y): -1.277 -0.191 -2.907 -2.961 -2.971 -0.313 RESID 23 (N): 0.689 -0.140 -2.526 -3.157 -3.049 -0.418 RESID 24 (G): -0.078 ----- -3.343 -2.374 ----- -0.023 RESID 25 (Q): -0.933 0.044 -4.095 -3.280 -0.928 -0.326 RESID 26 (L): -0.665 -0.134 -3.363 -2.889 -3.344 -0.139 RESID 27 (I): 4.942 -0.287 -1.919 -1.470 -3.680 -0.006 RESID 28 (K): -2.299 -0.267 -2.076 -2.199 -3.118 -0.341 RESID 29 (I): 4.209 -0.389 -1.053 -2.227 -4.233 -0.779 RESID 30 (L): 8.556 -1.027 ----- -0.338 -4.426 0.883 RESID 31 (S): 3.046 -0.137 ----- -1.413 -2.898 -0.147 RESID 32 (K): -3.806 0.084 -3.762 -3.246 -3.897 0.256 RESID 33 (N): 4.336 0.102 -0.565 -4.446 -5.577 0.053 RESID 34 (I): -2.256 0.287 -1.933 -2.670 -1.943 -0.268 RESID 35 (V): -0.089 0.004 -1.945 -2.806 -0.562 0.485 RESID 36 (A): -1.888 -0.018 -2.341 -1.514 -3.032 0.089 RESID 37 (V): -2.803 0.045 -2.057 -3.168 -4.929 -0.378 RESID 38 (G): -1.531 ----- -2.575 -2.127 ----- 0.390 RESID 39 (S): -1.643 0.077 ----- -3.744 -3.011 -0.421 RESID 40 (L): 1.104 -0.031 -0.062 -1.044 -1.019 0.166 RESID 41 (R): 3.693 -0.138 -3.641 -2.054 -3.750 -0.823 RESID 42 (R): -4.292 -0.638 -5.296 -2.092 -3.087 -0.636 RESID 43 (E): -0.981 -0.363 -2.091 -2.840 -3.958 -0.150 RESID 44 (E): -0.438 -0.282 -5.373 -0.442 -4.899 -0.848 RESID 45 (K): -5.623 -0.427 -2.027 -0.658 -2.756 -0.608 RESID 46 (M): -3.489 0.165 -3.029 -5.147 -4.623 0.077 RESID 47 (L): -2.875 -0.094 -3.617 -4.311 -5.170 0.360 RESID 48 (N): 4.574 -0.269 -2.381 -1.232 -4.954 1.239 RESID 49 (D): 3.643 -0.740 ----- -3.418 -4.534 0.004 RESID 50 (V): -3.579 -0.156 -4.701 -1.622 -2.241 -0.608 RESID 51 (D): -1.208 0.166 ----- -2.981 -2.854 0.373 RESID 52 (L): 5.560 -0.414 -4.633 -3.302 -1.665 0.894 RESID 53 (L): 6.451 -0.626 ----- -2.586 -1.665 0.327 RESID 54 (I): 6.116 -0.199 -3.299 -3.626 -1.560 0.223 RESID 55 (I): -2.349 0.209 -2.099 -5.392 -4.997 0.589 RESID 56 (V): 2.576 -0.301 ----- -1.778 -3.062 0.614 RESID 57 (P): ----- -0.051 -2.467 -1.426 -2.285 ----- RESID 58 (E): -3.648 0.226 -2.817 -2.872 -2.495 -1.029 RESID 59 (K): 0.918 -0.071 -1.831 -2.893 -2.942 0.086 RESID 60 (K): -0.785 0.267 -3.812 -3.346 -2.831 0.946 RESID 61 (L): -3.746 0.585 -3.480 -4.470 -2.211 -0.307 RESID 62 (L): 0.512 -0.111 ----- -1.354 -2.718 -0.458 RESID 63 (K): -3.219 -0.121 -5.823 -3.419 -3.449 0.489 RESID 64 (H): -2.880 -0.009 -3.112 -3.886 0.228 -0.293 RESID 65 (V): 2.440 -0.473 -2.714 -0.032 -2.594 -0.215 RESID 66 (L): -5.828 -0.073 -2.014 -1.919 -4.822 1.447 RESID 67 (P): ----- 0.198 -3.371 -2.153 -3.036 ----- RESID 68 (N): -3.807 0.300 ----- -3.822 -2.826 -1.085 RESID 69 (I): -0.228 0.056 -2.431 -2.960 -4.447 -1.529 RESID 70 (R): -0.416 0.291 -2.080 -3.015 -4.619 -0.155 RESID 71 (I): -0.192 -0.309 -2.824 -1.874 -5.137 -1.031 RESID 72 (K): 3.152 -0.213 -2.286 -0.474 -1.496 0.239 RESID 73 (G): 0.941 ----- -2.611 -2.006 ----- 0.087 RESID 74 (L): -0.113 0.285 -2.181 -2.760 -3.494 -0.172 RESID 75 (S): 2.039 0.021 -3.224 -1.943 -2.993 0.380 RESID 76 (F): -1.048 -0.209 -4.103 -2.373 -2.350 0.210 RESID 77 (S): -0.203 -0.158 ----- -4.145 -2.560 0.062 RESID 78 (V): 0.673 -0.098 -2.108 -1.916 -2.894 0.210 RESID 79 (K): 0.867 -0.439 -1.342 -0.422 -6.504 0.181 RESID 80 (V): -3.477 -0.071 ----- -2.490 -2.023 -0.870 RESID 81 (C): 1.670 -0.004 -4.175 -1.404 -3.311 0.030 RESID 82 (G): 3.274 ----- -5.658 -4.829 ----- -0.144 RESID 83 (E): -5.417 -0.423 -1.924 -0.748 -1.851 -0.359 RESID 84 (R): -3.887 0.294 -2.210 -4.161 -2.015 0.099 RESID 85 (K): -1.184 0.626 -3.533 -3.675 -1.820 -1.144 RESID 86 (C): 8.829 0.148 -4.788 -4.397 -2.796 0.575 RESID 87 (V): 4.795 0.082 -2.151 -2.549 -3.502 -0.313 RESID 88 (L): 4.344 -0.104 -1.827 -3.801 -4.656 0.455 RESID 89 (F): -0.618 0.339 -1.064 -3.818 -5.590 0.207 RESID 90 (I): 1.891 -0.537 -3.383 -3.396 -3.393 -0.072 RESID 91 (E): -3.184 -0.024 -1.530 -3.085 -6.223 -1.260 RESID 92 (W): 3.316 -0.352 -2.602 -3.719 -2.958 0.714 RESID 93 (E): 4.993 -0.442 -2.635 -2.890 -4.144 -0.269 RESID 94 (K): -2.501 -0.228 -3.319 -2.016 -3.883 0.093 RESID 95 (K): 2.365 0.178 -2.803 -2.401 -2.538 0.360 RESID 96 (T): 1.938 0.174 -1.494 -1.527 -3.716 0.034 RESID 97 (Y): 1.496 -0.048 -4.061 -3.406 -2.720 -0.365 RESID 98 (Q): 2.796 0.177 -3.922 -2.140 -3.166 -0.310 RESID 99 (L): 4.111 -0.102 -4.284 -3.024 -1.596 0.383 RESID 100 (D): 1.198 0.358 ----- -4.222 -3.123 0.413 RESID 101 (L): -0.770 -0.012 -2.510 -3.409 -2.956 0.502 RESID 102 (F): -0.903 0.375 ----- -3.393 -2.106 0.335 RESID 103 (T): -9.445 0.981 -1.738 -5.168 -0.008 -0.706 RESID 104 (A): -7.232 -0.395 -2.154 -2.848 -1.994 -0.416 RESID 105 (L): 1.227 -0.241 -6.938 -2.187 -3.154 -0.646 RESID 106 (A): 1.056 -0.228 -0.793 -1.190 -3.036 -0.346 RESID 107 (E): 1.145 0.139 -1.684 -1.369 -2.799 0.859 RESID 108 (E): -3.351 0.175 ----- -2.873 -1.631 -0.130 RESID 109 (K): -2.658 -0.423 -6.090 -1.270 -2.452 0.202 RESID 110 (P): ----- -0.537 -4.730 -1.733 -3.479 ----- RESID 111 (Y): -4.428 -0.414 -1.310 -4.106 -3.529 -2.072 RESID 112 (A): 2.502 -0.230 -3.468 -2.707 -2.020 0.859 RESID 113 (I): -0.087 -0.610 -2.576 0.775 -1.163 0.880 RESID 114 (F): 1.474 0.512 -2.012 -2.404 -1.024 -0.618 RESID 115 (H): -1.094 0.245 -2.785 -2.056 -0.021 0.352 RESID 116 (F): -4.913 -0.092 -1.797 -2.397 -3.487 0.498 RESID 117 (T): 2.186 0.214 ----- -1.729 -3.783 -0.234 RESID 118 (G): 0.605 ----- -3.897 -3.033 ----- -0.795 RESID 119 (P): ----- -0.093 -2.004 -1.665 -1.654 ----- RESID 120 (V): -1.439 -0.422 -2.615 -0.425 -3.630 0.873 RESID 121 (S): -2.145 -0.254 ----- -2.476 -3.607 0.091 RESID 122 (Y): 0.607 0.067 -3.748 -3.822 -1.355 -0.967 RESID 123 (L): -2.131 -0.020 -1.936 -3.211 -3.174 0.268 RESID 124 (I): -1.521 0.034 -2.324 -2.323 -2.027 0.416 RESID 125 (R): 1.927 0.102 -2.256 -1.600 -2.262 -0.594 RESID 126 (I): 1.778 -0.006 -5.864 -3.374 -3.441 0.030 RESID 127 (R): -1.998 -0.012 -1.376 -1.478 -2.030 0.357 RESID 128 (A): 1.772 0.010 -2.005 -2.325 -2.981 0.108 RESID 129 (A): -0.891 0.186 -1.201 -2.843 -2.917 -0.144 RESID 130 (L): -0.047 0.217 -2.287 -3.576 -3.032 -0.175 RESID 131 (K): 1.307 0.013 -1.771 -2.158 -2.336 0.387 RESID 132 (K): 0.306 -0.058 -4.121 -1.420 -2.494 -0.379 RESID 133 (K): -0.644 0.095 -4.515 -3.812 -1.948 -0.321 RESID 134 (N): -2.675 -0.059 -2.271 -2.111 -2.872 0.368 RESID 135 (Y): -2.270 0.478 -0.813 -3.779 -3.343 -0.832 RESID 136 (K): -0.836 -0.200 -4.049 -2.358 -2.642 0.242 RESID 137 (L): -1.491 0.679 -2.525 -4.340 0.320 0.143 RESID 138 (N): 5.148 -0.144 -3.702 -3.179 -6.754 0.426 RESID 139 (Q): -2.806 -0.663 -4.500 -3.558 -4.696 0.579 RESID 140 (Y): 8.734 -0.014 ----- -3.028 -3.530 1.304 RESID 141 (G): 0.936 ----- -6.646 -3.512 ----- -0.327 RESID 142 (L): -0.919 -0.144 -5.087 -3.085 -2.552 -1.170 RESID 143 (F): -0.691 -0.027 -2.402 -3.230 -0.767 -0.133 RESID 144 (K): -3.130 0.549 -2.681 -2.633 -0.413 0.057 RESID 145 (N): 1.677 0.066 ----- -3.367 -3.042 0.236 RESID 146 (Q): -2.594 -0.591 ----- -1.679 -5.803 0.544 RESID 147 (T): -2.976 0.024 -2.810 -2.994 -1.976 -0.355 RESID 148 (L): -0.032 -0.756 -1.718 -1.749 -2.681 -0.057 RESID 149 (V): 2.058 -0.396 -1.861 -2.031 -4.624 -0.073 RESID 150 (P): ----- 0.030 -2.486 -2.572 -5.371 ----- RESID 151 (L): 7.865 -0.407 -1.512 -1.939 0.286 -0.301 RESID 152 (K): 4.183 0.050 -3.010 -3.900 -4.575 0.627 RESID 153 (I): -2.300 0.156 -0.817 -3.199 -0.923 -0.423 RESID 154 (T): -3.281 -0.065 ----- -1.792 -0.929 0.982 RESID 155 (T): -3.830 0.246 -2.840 -4.417 -0.799 0.030 RESID 156 (E): -1.403 -0.226 ----- -4.371 -2.332 0.482 RESID 157 (K): -0.089 -0.087 -3.232 -1.226 -1.815 -0.019 RESID 158 (E): -1.415 -0.281 -2.825 -2.953 -1.435 -0.648 RESID 159 (L): -1.238 -0.398 -4.848 -2.352 -3.463 -0.535 RESID 160 (I): 0.908 -0.358 -3.465 -2.463 -1.335 -0.667 RESID 161 (K): -2.615 0.186 -0.885 -2.981 -2.927 -0.947 RESID 162 (E): 1.628 -0.097 -2.269 -2.702 -3.193 0.442 RESID 163 (L): -0.889 -0.032 ----- -3.148 -3.139 -0.232 RESID 164 (G): 0.049 ----- -2.418 -2.427 ----- -0.000 RESID 165 (F): -0.450 -0.162 -2.804 -2.909 -3.054 -0.930 RESID 166 (T): 2.138 -0.442 -1.634 -0.317 -3.561 -0.256 RESID 167 (Y): 2.943 -0.651 ----- 0.227 -3.376 0.313 RESID 168 (R): 0.255 0.060 -1.275 -3.670 -2.324 -1.268 RESID 169 (I): 2.257 -0.295 -3.624 1.321 -6.504 0.402 RESID 170 (P): ----- -0.786 -4.084 -0.440 -2.506 ----- RESID 171 (K): -4.437 0.266 -3.955 -3.672 -1.724 0.098 RESID 172 (K): 0.441 -0.048 -2.765 -2.863 -2.836 0.345 RESID 173 (R): 3.861 -0.468 -5.139 -2.448 -2.147 -0.678 DATA CS_STAT_INFO N RMS: 3.167 ppm Count: 166 Average Difference: 0.046 +/- 3.176 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 180 Average Difference: 0.085 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 3.140 ppm Count: 148 Average Difference: 2.862 +/- 1.297 ppm DATA CS_STAT_INFO CA RMS: 2.839 ppm Count: 172 Average Difference: 2.576 +/- 1.196 ppm DATA CS_STAT_INFO CB RMS: 3.166 ppm Count: 164 Average Difference: 2.860 +/- 1.362 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 166 Average Difference: 0.062 +/- 0.581 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.190 121.190 118.704 2.486 RESID 2 (L): HA 4.872 4.872 4.965 -0.093 RESID 2 (L): C 171.175 171.175 176.154 -4.979 RESID 2 (L): CA 51.936 51.936 54.106 -2.170 RESID 2 (L): CB 40.888 40.888 43.689 -2.801 RESID 2 (L): H 9.067 9.067 8.610 0.457 RESID 3 (T): N 112.138 112.138 113.370 -1.232 RESID 3 (T): HA 4.942 4.942 4.714 0.228 RESID 3 (T): C 172.982 172.982 175.616 -2.634 RESID 3 (T): CA 58.402 58.402 59.856 -1.454 RESID 3 (T): CB 68.621 68.621 71.068 -2.447 RESID 3 (T): H 8.542 8.542 8.068 0.474 RESID 4 (L): N 121.822 121.822 123.221 -1.399 RESID 4 (L): HA 3.981 3.981 4.079 -0.098 RESID 4 (L): C 175.540 175.540 178.460 -2.920 RESID 4 (L): CA 55.906 55.906 58.290 -2.384 RESID 4 (L): CB 37.757 37.757 41.526 -3.769 RESID 4 (L): H 7.674 7.674 8.015 -0.341 RESID 5 (I): N 114.871 114.871 115.153 -0.282 RESID 5 (I): HA 3.699 3.699 3.643 0.056 RESID 5 (I): C 175.606 175.606 177.711 -2.105 RESID 5 (I): CA 61.459 61.459 64.534 -3.075 RESID 5 (I): CB 35.073 35.073 37.015 -1.942 RESID 5 (I): H 7.698 7.698 7.943 -0.245 RESID 6 (Q): N 121.263 121.263 121.394 -0.131 RESID 6 (Q): HA 4.026 4.026 3.982 0.044 RESID 6 (Q): C 175.895 175.895 178.025 -2.130 RESID 6 (Q): CA 56.026 56.026 58.910 -2.884 RESID 6 (Q): CB 26.426 26.426 27.703 -1.277 RESID 6 (Q): H 7.724 7.724 8.025 -0.301 RESID 7 (G): N 106.718 106.718 107.621 -0.903 RESID 7 (G): C 172.052 172.052 176.078 -4.026 RESID 7 (G): CA 44.696 44.696 47.184 -2.488 RESID 7 (G): H 8.613 8.613 8.553 0.060 RESID 8 (K): N 120.263 120.263 122.042 -1.779 RESID 8 (K): HA 3.764 3.764 4.092 -0.328 RESID 8 (K): C 176.772 176.772 178.469 -1.697 RESID 8 (K): CA 57.835 57.835 58.483 -0.648 RESID 8 (K): CB 29.780 29.780 32.051 -2.271 RESID 8 (K): H 8.402 8.402 7.847 0.555 RESID 9 (K): N 120.310 120.310 120.027 0.283 RESID 9 (K): HA 4.004 4.004 3.942 0.062 RESID 9 (K): C 177.064 177.064 178.822 -1.758 RESID 9 (K): CA 57.266 57.266 59.562 -2.296 RESID 9 (K): CB 29.788 29.788 32.521 -2.733 RESID 9 (K): H 7.853 7.853 7.747 0.106 RESID 10 (I): N 121.456 121.456 117.063 4.393 RESID 10 (I): HA 2.761 2.761 3.877 -1.116 RESID 10 (I): C 175.080 175.080 177.756 -2.676 RESID 10 (I): CA 62.706 62.706 65.065 -2.359 RESID 10 (I): CB 34.328 34.328 37.722 -3.394 RESID 10 (I): H 7.932 7.932 8.346 -0.414 RESID 11 (V): N 119.577 119.577 121.514 -1.937 RESID 11 (V): HA 3.172 3.172 3.435 -0.263 RESID 11 (V): C 174.412 174.412 177.738 -3.326 RESID 11 (V): CA 65.427 65.427 67.203 -1.776 RESID 11 (V): CB 28.364 28.364 31.221 -2.857 RESID 11 (V): H 8.082 8.082 8.539 -0.457 RESID 12 (N): N 115.867 115.867 118.036 -2.169 RESID 12 (N): HA 4.289 4.289 4.305 -0.016 RESID 12 (N): CA 53.756 53.756 56.548 -2.792 RESID 12 (N): CB 35.670 35.670 38.288 -2.618 RESID 12 (N): H 7.879 7.879 8.215 -0.336 RESID 13 (H): N 119.426 119.426 119.754 -0.328 RESID 13 (H): HA 4.228 4.228 4.415 -0.187 RESID 13 (H): C 175.080 175.080 178.245 -3.165 RESID 13 (H): CA 56.816 56.816 57.908 -1.092 RESID 13 (H): CB 29.333 29.333 29.543 -0.210 RESID 13 (H): H 7.838 7.838 7.852 -0.014 RESID 14 (L): N 115.777 115.777 120.173 -4.396 RESID 14 (L): HA 3.794 3.794 3.896 -0.102 RESID 14 (L): C 176.396 176.396 179.390 -2.994 RESID 14 (L): CA 54.433 54.433 58.045 -3.612 RESID 14 (L): CB 39.472 39.472 41.591 -2.119 RESID 14 (L): H 8.381 8.381 8.712 -0.331 RESID 15 (R): N 115.213 115.213 119.651 -4.438 RESID 15 (R): HA 3.842 3.842 4.016 -0.174 RESID 15 (R): C 173.493 173.493 177.842 -4.349 RESID 15 (R): CA 57.495 57.495 59.446 -1.951 RESID 15 (R): CB 27.320 27.320 30.118 -2.798 RESID 15 (R): H 7.946 7.946 8.737 -0.791 RESID 16 (S): N 108.680 108.680 113.964 -5.284 RESID 16 (S): HA 4.808 4.808 4.537 0.271 RESID 16 (S): C 173.431 173.431 175.895 -2.464 RESID 16 (S): CA 54.776 54.776 60.178 -5.402 RESID 16 (S): CB 61.538 61.538 63.156 -1.618 RESID 16 (S): H 7.020 7.020 7.886 -0.866 RESID 17 (R): N 122.175 122.175 119.810 2.365 RESID 17 (R): HA 4.490 4.490 4.452 0.038 RESID 17 (R): C 175.623 175.623 174.899 0.724 RESID 17 (R): CA 54.094 54.094 55.675 -1.581 RESID 17 (R): CB 30.153 30.153 30.962 -0.809 RESID 17 (R): H 7.806 7.806 7.623 0.183 RESID 18 (L): N 121.998 121.998 120.507 1.491 RESID 18 (L): HA 4.951 4.951 4.546 0.405 RESID 18 (L): C 173.577 173.577 175.546 -1.969 RESID 18 (L): CA 52.393 52.393 54.708 -2.315 RESID 18 (L): CB 41.783 41.783 43.588 -1.805 RESID 18 (L): H 8.806 8.806 7.502 1.304 RESID 19 (A): N 125.776 125.776 124.726 1.050 RESID 19 (A): HA 5.036 5.036 5.019 0.017 RESID 19 (A): C 171.092 171.092 175.168 -4.076 RESID 19 (A): CA 48.551 48.551 51.648 -3.097 RESID 19 (A): CB 21.215 21.215 22.215 -1.000 RESID 19 (A): H 8.684 8.684 8.629 0.055 RESID 20 (F): N 113.856 113.856 120.195 -6.339 RESID 20 (F): HA 5.479 5.479 4.950 0.529 RESID 20 (F): C 169.797 169.797 172.954 -3.157 RESID 20 (F): CA 53.416 53.416 55.711 -2.295 RESID 20 (F): CB 39.770 39.770 41.989 -2.219 RESID 20 (F): H 8.827 8.827 9.095 -0.268 RESID 21 (E): N 122.295 122.295 120.852 1.443 RESID 21 (E): HA 4.908 4.908 5.055 -0.147 RESID 21 (E): C 172.052 172.052 174.504 -2.452 RESID 21 (E): CA 52.621 52.621 54.912 -2.291 RESID 21 (E): CB 28.960 28.960 33.596 -4.636 RESID 21 (E): H 7.853 7.853 9.050 -1.197 RESID 22 (Y): N 125.594 125.594 126.287 -0.693 RESID 22 (Y): HA 4.738 4.738 4.894 -0.156 RESID 22 (Y): C 172.070 172.070 175.101 -3.031 RESID 22 (Y): CA 53.301 53.301 56.833 -3.531 RESID 22 (Y): CB 38.353 38.353 41.225 -2.872 RESID 22 (Y): H 8.847 8.847 9.224 -0.377 RESID 23 (N): N 127.898 127.898 126.455 1.443 RESID 23 (N): HA 4.039 4.039 4.102 -0.063 RESID 23 (N): C 172.679 172.679 175.068 -2.389 RESID 23 (N): CA 50.694 50.694 53.828 -3.134 RESID 23 (N): CB 34.179 34.179 37.533 -3.354 RESID 23 (N): H 8.991 8.991 9.104 -0.113 RESID 24 (G): N 103.320 103.320 102.896 0.424 RESID 24 (G): C 170.925 170.925 173.975 -3.050 RESID 24 (G): CA 42.653 42.653 44.985 -2.332 RESID 24 (G): H 8.586 8.586 8.166 0.420 RESID 25 (Q): N 119.296 119.296 120.286 -0.990 RESID 25 (Q): HA 4.505 4.505 4.603 -0.098 RESID 25 (Q): C 170.942 170.942 174.903 -3.961 RESID 25 (Q): CA 50.922 50.922 54.158 -3.236 RESID 25 (Q): CB 28.886 28.886 29.618 -0.732 RESID 25 (Q): H 7.625 7.625 8.019 -0.394 RESID 26 (L): N 124.194 124.194 125.048 -0.854 RESID 26 (L): HA 4.391 4.391 4.636 -0.245 RESID 26 (L): C 173.159 173.159 176.539 -3.380 RESID 26 (L): CA 51.717 51.717 54.505 -2.788 RESID 26 (L): CB 39.248 39.248 42.784 -3.536 RESID 26 (L): H 8.450 8.450 8.620 -0.170 RESID 27 (I): N 130.251 130.251 125.081 5.170 RESID 27 (I): HA 3.932 3.932 4.250 -0.318 RESID 27 (I): C 172.407 172.407 174.300 -1.893 RESID 27 (I): CA 57.041 57.041 58.530 -1.489 RESID 27 (I): CB 33.955 33.955 37.609 -3.654 RESID 27 (I): H 8.914 8.914 9.019 -0.105 RESID 28 (K): N 125.650 125.650 127.598 -1.948 RESID 28 (K): HA 4.057 4.057 4.338 -0.281 RESID 28 (K): C 173.952 173.952 175.772 -1.820 RESID 28 (K): CA 54.553 54.553 56.536 -1.983 RESID 28 (K): CB 30.004 30.004 32.763 -2.759 RESID 28 (K): H 8.231 8.231 8.504 -0.273 RESID 29 (I): N 125.802 125.802 120.683 5.119 RESID 29 (I): HA 4.176 4.176 4.548 -0.372 RESID 29 (I): C 173.075 173.075 174.412 -1.337 RESID 29 (I): CA 57.949 57.949 59.991 -2.042 RESID 29 (I): CB 35.222 35.222 38.896 -3.674 RESID 29 (I): H 8.082 8.082 8.668 -0.586 RESID 30 (L): N 128.750 128.750 121.013 7.737 RESID 30 (L): HA 4.259 4.259 5.422 -1.163 RESID 30 (L): CA 52.280 52.280 53.010 -0.730 RESID 30 (L): CB 39.323 39.323 43.686 -4.363 RESID 30 (L): H 8.980 8.980 8.033 0.947 RESID 31 (S): N 117.327 117.327 114.219 3.108 RESID 31 (S): HA 4.139 4.139 4.283 -0.144 RESID 31 (S): CA 58.966 58.966 60.998 -2.032 RESID 31 (S): CB 60.122 60.122 62.862 -2.740 RESID 31 (S): H 8.651 8.651 8.792 -0.141 RESID 32 (K): N 115.443 115.443 119.162 -3.719 RESID 32 (K): HA 4.219 4.219 4.146 0.073 RESID 32 (K): C 173.389 173.389 177.119 -3.730 RESID 32 (K): CA 55.003 55.003 58.103 -3.100 RESID 32 (K): CB 28.513 28.513 32.123 -3.610 RESID 32 (K): H 8.055 8.055 7.994 0.061 RESID 33 (N): N 118.614 118.614 115.278 3.336 RESID 33 (N): HA 4.907 4.907 4.841 0.066 RESID 33 (N): C 173.322 173.322 173.510 -0.188 RESID 33 (N): CA 49.679 49.679 53.762 -4.083 RESID 33 (N): CB 36.117 36.117 41.344 -5.227 RESID 33 (N): H 7.952 7.952 7.859 0.093 RESID 34 (I): N 119.203 119.203 118.924 0.279 RESID 34 (I): HA 4.789 4.789 4.754 0.035 RESID 34 (I): C 172.867 172.867 174.075 -1.208 RESID 34 (I): CA 58.169 58.169 60.371 -2.202 RESID 34 (I): CB 37.310 37.310 41.824 -4.514 RESID 34 (I): H 7.425 7.425 7.236 0.189 RESID 35 (V): N 128.698 128.698 125.950 2.748 RESID 35 (V): HA 4.346 4.346 4.400 -0.054 RESID 35 (V): C 172.386 172.386 174.345 -1.959 RESID 35 (V): CA 57.727 57.727 60.422 -2.695 RESID 35 (V): CB 32.986 32.986 34.914 -1.928 RESID 35 (V): H 9.546 9.546 9.097 0.449 RESID 36 (A): N 129.945 129.945 130.965 -1.020 RESID 36 (A): HA 4.573 4.573 4.710 -0.137 RESID 36 (A): C 174.036 174.036 176.816 -2.780 RESID 36 (A): CA 50.355 50.355 51.975 -1.620 RESID 36 (A): CB 16.239 16.239 19.262 -3.023 RESID 36 (A): H 8.742 8.742 8.480 0.262 RESID 37 (V): N 116.124 116.124 120.243 -4.119 RESID 37 (V): HA 4.558 4.558 4.518 0.040 RESID 37 (V): C 172.240 172.240 174.373 -2.133 RESID 37 (V): CA 57.153 57.153 59.950 -2.797 RESID 37 (V): CB 30.302 30.302 34.734 -4.432 RESID 37 (V): H 8.395 8.395 8.881 -0.486 RESID 38 (G): N 108.362 108.362 110.589 -2.227 RESID 38 (G): C 171.906 171.906 174.471 -2.565 RESID 38 (G): CA 43.561 43.561 45.585 -2.024 RESID 38 (G): H 8.191 8.191 7.918 0.273 RESID 39 (S): N 116.236 116.236 117.288 -1.052 RESID 39 (S): HA 4.274 4.274 4.127 0.147 RESID 39 (S): CA 58.288 58.288 61.946 -3.658 RESID 39 (S): CB 60.047 60.047 63.180 -3.133 RESID 39 (S): H 8.284 8.284 8.775 -0.491 RESID 40 (L): N 122.630 122.630 121.905 0.725 RESID 40 (L): HA 4.074 4.074 4.089 -0.015 RESID 40 (L): C 178.212 178.212 177.671 0.541 RESID 40 (L): CA 56.705 56.705 57.738 -1.033 RESID 40 (L): CB 39.994 39.994 41.872 -1.878 RESID 40 (L): H 8.456 8.456 8.139 0.317 RESID 41 (R): N 121.383 121.383 118.686 2.697 RESID 41 (R): HA 3.951 3.951 4.127 -0.176 RESID 41 (R): C 174.245 174.245 178.073 -3.828 RESID 41 (R): CA 56.250 56.250 58.294 -2.044 RESID 41 (R): CB 26.649 26.649 30.184 -3.535 RESID 41 (R): H 6.917 6.917 7.628 -0.711 RESID 42 (R): N 112.879 112.879 118.710 -5.831 RESID 42 (R): HA 3.627 3.627 4.234 -0.607 RESID 42 (R): C 170.006 170.006 175.375 -5.369 RESID 42 (R): CA 54.777 54.777 56.831 -2.054 RESID 42 (R): CB 27.544 27.544 30.821 -3.277 RESID 42 (R): H 6.954 6.954 7.589 -0.635 RESID 43 (E): N 112.553 112.553 114.498 -1.945 RESID 43 (E): HA 3.642 3.642 4.001 -0.359 RESID 43 (E): C 173.159 173.159 174.654 -1.495 RESID 43 (E): CA 54.323 54.323 57.113 -2.790 RESID 43 (E): CB 23.369 23.369 27.343 -3.974 RESID 43 (E): H 7.721 7.721 7.868 -0.147 RESID 44 (E): N 119.124 119.124 119.077 0.047 RESID 44 (E): HA 4.121 4.121 4.390 -0.269 RESID 44 (E): C 172.115 172.115 176.844 -4.729 RESID 44 (E): CA 54.889 54.889 55.185 -0.296 RESID 44 (E): CB 26.202 26.202 30.802 -4.600 RESID 44 (E): H 7.264 7.264 7.970 -0.706 RESID 45 (K): N 115.473 115.473 121.563 -6.090 RESID 45 (K): HA 3.839 3.839 4.193 -0.354 RESID 45 (K): C 174.871 174.871 176.877 -2.006 RESID 45 (K): CA 57.154 57.154 58.609 -1.455 RESID 45 (K): CB 30.451 30.451 33.141 -2.690 RESID 45 (K): H 7.949 7.949 8.570 -0.621 RESID 46 (M): N 115.233 115.233 117.058 -1.825 RESID 46 (M): HA 5.105 5.105 4.857 0.248 RESID 46 (M): C 171.363 171.363 174.628 -3.265 RESID 46 (M): CA 49.675 49.675 54.603 -4.928 RESID 46 (M): CB 31.569 31.569 35.719 -4.150 RESID 46 (M): H 7.650 7.650 7.483 0.167 RESID 47 (L): N 120.733 120.733 124.107 -3.374 RESID 47 (L): HA 4.759 4.759 4.785 -0.026 RESID 47 (L): C 171.364 171.364 174.971 -3.607 RESID 47 (L): CA 49.498 49.498 53.791 -4.293 RESID 47 (L): CB 41.335 41.335 46.102 -4.767 RESID 47 (L): H 9.479 9.479 8.956 0.523 RESID 48 (N): N 123.092 123.092 118.531 4.561 RESID 48 (N): HA 4.530 4.530 4.657 -0.127 RESID 48 (N): C 171.112 171.112 173.733 -2.621 RESID 48 (N): CA 53.078 53.078 53.879 -0.801 RESID 48 (N): CB 35.744 35.744 40.478 -4.734 RESID 48 (N): H 10.097 10.097 8.897 1.200 RESID 49 (D): N 119.467 119.467 117.865 1.602 RESID 49 (D): HA 4.250 4.250 5.181 -0.931 RESID 49 (D): CA 48.890 48.890 52.735 -3.845 RESID 49 (D): CB 38.801 38.801 43.713 -4.912 RESID 49 (D): H 7.760 7.760 7.684 0.076 RESID 50 (V): N 117.395 117.395 121.124 -3.729 RESID 50 (V): HA 4.072 4.072 4.338 -0.266 RESID 50 (V): C 170.089 170.089 174.963 -4.874 RESID 50 (V): CA 59.990 59.990 61.399 -1.409 RESID 50 (V): CB 30.451 30.451 33.771 -3.320 RESID 50 (V): H 7.772 7.772 8.653 -0.881 RESID 51 (D): N 126.344 126.344 127.132 -0.788 RESID 51 (D): HA 5.450 5.450 5.324 0.126 RESID 51 (D): CA 50.585 50.585 53.756 -3.171 RESID 51 (D): CB 40.739 40.739 43.901 -3.162 RESID 51 (D): H 8.604 8.604 8.461 0.143 RESID 52 (L): N 123.955 123.955 123.040 0.915 RESID 52 (L): HA 4.793 4.793 4.855 -0.062 RESID 52 (L): C 170.298 170.298 174.800 -4.502 RESID 52 (L): CA 50.698 50.698 54.440 -3.742 RESID 52 (L): CB 43.572 43.572 45.575 -2.003 RESID 52 (L): H 9.454 9.454 9.105 0.349 RESID 53 (L): N 125.210 125.210 126.241 -1.031 RESID 53 (L): HA 4.799 4.799 4.692 0.107 RESID 53 (L): CA 50.591 50.591 53.831 -3.240 RESID 53 (L): CB 42.901 42.901 42.326 0.575 RESID 53 (L): H 9.083 9.083 8.934 0.149 RESID 54 (I): N 127.066 127.066 127.773 -0.707 RESID 54 (I): HA 4.813 4.813 4.401 0.412 RESID 54 (I): C 172.261 172.261 174.966 -2.705 RESID 54 (I): CA 56.475 56.475 60.977 -4.503 RESID 54 (I): CB 37.012 37.012 37.965 -0.953 RESID 54 (I): H 9.297 9.297 9.248 0.049 RESID 55 (I): N 127.251 127.251 129.142 -1.891 RESID 55 (I): HA 4.679 4.679 4.752 -0.073 RESID 55 (I): C 172.867 172.867 174.919 -2.052 RESID 55 (I): CA 55.457 55.457 60.251 -4.794 RESID 55 (I): CB 32.864 32.864 38.249 -5.386 RESID 55 (I): H 9.243 9.243 8.532 0.711 RESID 56 (V): N 129.261 129.261 124.928 4.333 RESID 56 (V): HA 4.294 4.294 4.556 -0.262 RESID 56 (V): CA 56.583 56.583 58.379 -1.796 RESID 56 (V): CB 30.675 30.675 33.970 -3.295 RESID 56 (V): H 9.175 9.175 8.714 0.461 RESID 57 (P): HA 4.345 4.345 4.384 -0.039 RESID 57 (P): C 173.728 173.728 176.053 -2.325 RESID 57 (P): CA 62.249 62.249 63.870 -1.621 RESID 57 (P): CB 30.015 30.015 32.252 -2.237 RESID 58 (E): N 113.921 113.921 117.590 -3.669 RESID 58 (E): HA 4.729 4.729 4.465 0.264 RESID 58 (E): C 173.180 173.180 176.204 -3.024 RESID 58 (E): CA 51.987 51.987 54.973 -2.986 RESID 58 (E): CB 29.787 29.787 32.212 -2.425 RESID 58 (E): H 6.736 6.736 7.842 -1.106 RESID 59 (K): N 126.244 126.244 124.976 1.268 RESID 59 (K): HA 3.840 3.840 3.932 -0.092 RESID 59 (K): C 176.304 176.304 178.228 -1.924 RESID 59 (K): CA 57.420 57.420 59.921 -2.501 RESID 59 (K): CB 29.558 29.558 32.553 -2.995 RESID 59 (K): H 8.921 8.921 8.756 0.165 RESID 60 (K): N 117.478 117.478 119.581 -2.103 RESID 60 (K): HA 4.180 4.180 3.899 0.281 RESID 60 (K): C 174.224 174.224 177.918 -3.694 RESID 60 (K): CA 55.838 55.838 58.548 -2.710 RESID 60 (K): CB 28.886 28.886 31.815 -2.929 RESID 60 (K): H 8.956 8.956 8.384 0.572 RESID 61 (L): N 115.179 115.179 118.573 -3.394 RESID 61 (L): HA 4.181 4.181 3.423 0.758 RESID 61 (L): C 175.686 175.686 179.276 -3.590 RESID 61 (L): CA 52.429 52.429 56.678 -4.249 RESID 61 (L): CB 39.397 39.397 41.455 -2.058 RESID 61 (L): H 7.313 7.313 7.610 -0.297 RESID 62 (L): N 119.327 119.327 119.706 -0.379 RESID 62 (L): HA 3.760 3.760 3.871 -0.111 RESID 62 (L): CA 56.715 56.715 58.008 -1.294 RESID 62 (L): CB 39.077 39.077 41.896 -2.819 RESID 62 (L): H 7.326 7.326 7.604 -0.278 RESID 63 (K): N 114.038 114.038 117.752 -3.714 RESID 63 (K): HA 3.924 3.924 4.024 -0.100 RESID 63 (K): C 172.679 172.679 179.185 -6.506 RESID 63 (K): CA 55.159 55.159 58.868 -3.709 RESID 63 (K): CB 28.886 28.886 32.078 -3.192 RESID 63 (K): H 8.123 8.123 7.581 0.542 RESID 64 (H): N 114.797 114.797 118.180 -3.383 RESID 64 (H): HA 4.466 4.466 4.250 0.216 RESID 64 (H): C 173.618 173.618 176.787 -3.169 RESID 64 (H): CA 53.573 53.573 57.700 -4.127 RESID 64 (H): CB 30.461 30.461 29.675 0.786 RESID 64 (H): H 7.601 7.601 7.600 0.001 RESID 65 (V): N 118.174 118.174 114.991 3.183 RESID 65 (V): HA 2.901 2.901 3.143 -0.242 RESID 65 (V): C 173.605 173.605 176.541 -2.936 RESID 65 (V): CA 63.760 63.760 64.182 -0.422 RESID 65 (V): CB 28.195 28.195 31.300 -3.105 RESID 65 (V): H 6.850 6.850 6.903 -0.053 RESID 66 (L): N 114.018 114.018 120.855 -6.837 RESID 66 (L): HA 4.141 4.141 4.213 -0.072 RESID 66 (L): C 175.101 175.101 177.369 -2.268 RESID 66 (L): CA 55.851 55.851 58.102 -2.251 RESID 66 (L): CB 34.775 34.775 39.217 -4.442 RESID 66 (L): H 8.703 8.703 7.378 1.325 RESID 67 (P): HA 4.439 4.439 4.274 0.165 RESID 67 (P): C 173.863 173.863 176.870 -3.007 RESID 67 (P): CA 62.646 62.646 65.282 -2.636 RESID 67 (P): CB 28.880 28.880 32.073 -3.193 RESID 68 (N): N 111.480 111.480 113.388 -1.908 RESID 68 (N): HA 5.252 5.252 4.897 0.355 RESID 68 (N): CA 48.600 48.600 52.700 -4.100 RESID 68 (N): CB 38.353 38.353 41.130 -2.777 RESID 68 (N): H 7.011 7.011 7.887 -0.876 RESID 69 (I): N 122.641 122.641 122.167 0.474 RESID 69 (I): HA 4.544 4.544 4.439 0.105 RESID 69 (I): C 171.509 171.509 173.663 -2.154 RESID 69 (I): CA 57.205 57.205 59.855 -2.650 RESID 69 (I): CB 36.580 36.580 41.159 -4.579 RESID 69 (I): H 7.151 7.151 8.544 -1.393 RESID 70 (R): N 126.375 126.375 126.817 -0.442 RESID 70 (R): HA 4.755 4.755 4.407 0.348 RESID 70 (R): C 171.802 171.802 173.547 -1.745 RESID 70 (R): CA 50.857 50.857 53.847 -2.990 RESID 70 (R): CB 30.675 30.675 35.041 -4.366 RESID 70 (R): H 8.945 8.945 9.139 -0.194 RESID 71 (I): N 119.088 119.088 120.043 -0.955 RESID 71 (I): HA 4.634 4.634 4.732 -0.098 RESID 71 (I): C 172.804 172.804 175.861 -3.057 RESID 71 (I): CA 57.418 57.418 59.705 -2.287 RESID 71 (I): CB 36.346 36.346 41.242 -4.896 RESID 71 (I): H 7.580 7.580 8.668 -1.088 RESID 72 (K): N 128.132 128.132 128.127 0.005 RESID 72 (K): HA 4.207 4.207 4.157 0.050 RESID 72 (K): C 174.871 174.871 177.331 -2.460 RESID 72 (K): CA 54.932 54.932 57.535 -2.603 RESID 72 (K): CB 29.777 29.777 31.564 -1.787 RESID 72 (K): H 8.617 8.617 8.631 -0.014 RESID 73 (G): N 113.270 113.270 111.864 1.406 RESID 73 (G): C 171.071 171.071 173.772 -2.701 RESID 73 (G): CA 43.606 43.606 45.606 -2.000 RESID 73 (G): H 8.858 8.858 8.805 0.053 RESID 74 (L): N 119.818 119.818 119.507 0.311 RESID 74 (L): HA 4.930 4.930 4.633 0.297 RESID 74 (L): C 173.034 173.034 175.129 -2.095 RESID 74 (L): CA 51.310 51.310 53.951 -2.641 RESID 74 (L): CB 42.454 42.454 46.089 -3.635 RESID 74 (L): H 7.421 7.421 7.581 -0.160 RESID 75 (S): N 119.707 119.707 117.979 1.728 RESID 75 (S): HA 4.681 4.681 4.645 0.036 RESID 75 (S): C 170.361 170.361 173.639 -3.278 RESID 75 (S): CA 55.617 55.617 58.005 -2.388 RESID 75 (S): CB 61.050 61.050 64.002 -2.953 RESID 75 (S): H 8.965 8.965 8.506 0.459 RESID 76 (F): N 118.818 118.818 120.567 -1.749 RESID 76 (F): HA 5.705 5.705 5.985 -0.280 RESID 76 (F): C 170.716 170.716 174.762 -4.046 RESID 76 (F): CA 53.118 53.118 55.407 -2.289 RESID 76 (F): CB 40.217 40.217 42.646 -2.429 RESID 76 (F): H 8.069 8.069 7.882 0.187 RESID 77 (S): N 114.348 114.348 115.039 -0.691 RESID 77 (S): HA 4.735 4.735 4.871 -0.136 RESID 77 (S): CA 53.572 53.572 57.282 -3.710 RESID 77 (S): CB 63.312 63.312 65.885 -2.573 RESID 77 (S): H 8.976 8.976 8.794 0.182 RESID 78 (V): N 124.421 124.421 124.453 -0.032 RESID 78 (V): HA 4.235 4.235 4.412 -0.177 RESID 78 (V): C 173.326 173.326 175.820 -2.494 RESID 78 (V): CA 59.921 59.921 61.673 -1.752 RESID 78 (V): CB 30.004 30.004 32.996 -2.993 RESID 78 (V): H 8.941 8.941 8.681 0.260 RESID 79 (K): N 129.422 129.422 127.985 1.437 RESID 79 (K): HA 4.398 4.398 4.823 -0.425 RESID 79 (K): C 173.702 173.702 174.708 -1.006 RESID 79 (K): CA 54.028 54.028 54.724 -0.695 RESID 79 (K): CB 30.010 30.010 36.607 -6.597 RESID 79 (K): H 9.177 9.177 9.000 0.177 RESID 80 (V): N 116.181 116.181 120.472 -4.291 RESID 80 (V): HA 4.261 4.261 4.263 -0.002 RESID 80 (V): CA 58.560 58.560 60.897 -2.337 RESID 80 (V): CB 32.060 32.060 35.060 -3.000 RESID 80 (V): H 7.542 7.542 8.389 -0.847 RESID 81 (C): N 126.647 126.647 126.563 0.084 RESID 81 (C): HA 4.683 4.683 4.770 -0.087 RESID 81 (C): C 169.797 169.797 173.905 -4.108 RESID 81 (C): CA 56.513 56.513 57.623 -1.109 RESID 81 (C): CB 25.931 25.931 30.489 -4.558 RESID 81 (C): H 8.934 8.934 8.977 -0.043 RESID 82 (G): N 117.876 117.876 115.760 2.116 RESID 82 (G): C 168.878 168.878 174.839 -5.961 RESID 82 (G): CA 41.560 41.560 46.758 -5.198 RESID 82 (G): H 8.044 8.044 8.671 -0.627 RESID 83 (E): N 116.633 116.633 121.062 -4.429 RESID 83 (E): HA 3.968 3.968 4.497 -0.529 RESID 83 (E): C 175.936 175.936 177.473 -1.537 RESID 83 (E): CA 56.749 56.749 57.368 -0.619 RESID 83 (E): CB 28.196 28.196 29.870 -1.674 RESID 83 (E): H 8.286 8.286 8.717 -0.431 RESID 84 (R): N 113.342 113.342 117.517 -4.175 RESID 84 (R): HA 4.848 4.848 4.501 0.347 RESID 84 (R): C 173.430 173.430 175.364 -1.934 RESID 84 (R): CA 51.314 51.314 55.455 -4.141 RESID 84 (R): CB 29.334 29.334 30.911 -1.577 RESID 84 (R): H 8.366 8.366 8.122 0.244 RESID 85 (K): N 119.067 119.067 120.265 -1.198 RESID 85 (K): HA 5.200 5.200 4.558 0.642 RESID 85 (K): C 172.031 172.031 175.481 -3.450 RESID 85 (K): CA 52.900 52.900 56.381 -3.481 RESID 85 (K): CB 32.729 32.729 34.284 -1.555 RESID 85 (K): H 6.794 6.794 7.932 -1.138 RESID 86 (C): N 127.355 127.355 118.322 9.033 RESID 86 (C): HA 4.926 4.926 4.803 0.123 RESID 86 (C): C 168.043 168.043 172.783 -4.740 RESID 86 (C): CA 53.124 53.124 57.500 -4.376 RESID 86 (C): CB 28.422 28.422 31.118 -2.696 RESID 86 (C): H 9.257 9.257 8.418 0.839 RESID 87 (V): N 125.351 125.351 120.437 4.914 RESID 87 (V): HA 4.705 4.705 4.359 0.346 RESID 87 (V): C 171.864 171.864 173.823 -1.959 RESID 87 (V): CA 59.016 59.016 61.335 -2.319 RESID 87 (V): CB 31.144 31.144 34.248 -3.104 RESID 87 (V): H 8.627 8.627 8.899 -0.272 RESID 88 (L): N 127.342 127.342 123.016 4.326 RESID 88 (L): HA 5.324 5.324 5.282 0.042 RESID 88 (L): C 172.992 172.992 174.687 -1.695 RESID 88 (L): CA 50.172 50.172 53.690 -3.518 RESID 88 (L): CB 42.700 42.700 47.247 -4.547 RESID 88 (L): H 9.566 9.566 8.974 0.592 RESID 89 (F): N 119.585 119.585 120.155 -0.570 RESID 89 (F): HA 5.605 5.605 5.324 0.281 RESID 89 (F): C 174.224 174.224 175.345 -1.121 RESID 89 (F): CA 53.119 53.119 56.742 -3.623 RESID 89 (F): CB 37.031 37.031 42.339 -5.308 RESID 89 (F): H 8.928 8.928 8.571 0.357 RESID 90 (I): N 118.580 118.580 117.152 1.428 RESID 90 (I): HA 5.129 5.129 5.723 -0.594 RESID 90 (I): C 170.904 170.904 174.873 -3.969 RESID 90 (I): CA 56.296 56.296 59.808 -3.512 RESID 90 (I): CB 38.617 38.617 41.685 -3.068 RESID 90 (I): H 9.351 9.351 9.562 -0.211 RESID 91 (E): N 122.976 122.976 124.226 -1.250 RESID 91 (E): HA 5.160 5.160 5.699 -0.539 RESID 91 (E): C 172.867 172.867 175.523 -2.656 RESID 91 (E): CA 52.217 52.217 55.243 -3.026 RESID 91 (E): CB 27.975 27.975 32.671 -4.696 RESID 91 (E): H 8.149 8.149 9.364 -1.215 RESID 92 (W): N 126.743 126.743 123.577 3.166 RESID 92 (W): HA 4.850 4.850 5.179 -0.329 RESID 92 (W): C 172.240 172.240 174.974 -2.734 RESID 92 (W): CA 53.806 53.806 57.588 -3.782 RESID 92 (W): CB 28.662 28.662 32.063 -3.401 RESID 92 (W): H 9.313 9.313 8.943 0.370 RESID 93 (E): N 126.797 126.797 122.885 3.912 RESID 93 (E): HA 3.474 3.474 3.962 -0.488 RESID 93 (E): C 172.908 172.908 175.575 -2.667 RESID 93 (E): CA 54.477 54.477 56.880 -2.404 RESID 93 (E): CB 24.124 24.124 28.020 -3.896 RESID 93 (E): H 8.797 8.797 9.048 -0.251 RESID 94 (K): N 108.122 108.122 112.524 -4.402 RESID 94 (K): HA 3.698 3.698 3.975 -0.277 RESID 94 (K): C 172.637 172.637 175.689 -3.052 RESID 94 (K): CA 55.159 55.159 56.887 -1.728 RESID 94 (K): CB 26.840 26.840 30.827 -3.987 RESID 94 (K): H 8.537 8.537 8.433 0.104 RESID 95 (K): N 120.999 120.999 118.888 2.111 RESID 95 (K): HA 4.560 4.560 4.370 0.190 RESID 95 (K): C 171.572 171.572 174.258 -2.686 RESID 95 (K): CA 51.985 51.985 54.541 -2.556 RESID 95 (K): CB 32.730 32.730 35.742 -3.012 RESID 95 (K): H 7.820 7.820 7.537 0.283 RESID 96 (T): N 115.342 115.342 113.463 1.879 RESID 96 (T): HA 5.254 5.254 5.132 0.122 RESID 96 (T): C 171.518 171.518 173.094 -1.576 RESID 96 (T): CA 58.781 58.781 60.360 -1.579 RESID 96 (T): CB 67.391 67.391 71.292 -3.901 RESID 96 (T): H 7.781 7.781 7.823 -0.042 RESID 97 (Y): N 123.430 123.430 122.022 1.408 RESID 97 (Y): HA 4.760 4.760 4.847 -0.087 RESID 97 (Y): C 170.444 170.444 174.235 -3.791 RESID 97 (Y): CA 53.354 53.354 56.163 -2.809 RESID 97 (Y): CB 39.756 39.756 41.176 -1.420 RESID 97 (Y): H 9.020 9.020 9.285 -0.265 RESID 98 (Q): N 122.635 122.635 119.702 2.933 RESID 98 (Q): HA 4.656 4.656 4.924 -0.268 RESID 98 (Q): C 169.901 169.901 174.088 -4.187 RESID 98 (Q): CA 52.894 52.894 55.186 -2.292 RESID 98 (Q): CB 27.974 27.974 31.603 -3.629 RESID 98 (Q): H 8.695 8.695 9.010 -0.315 RESID 99 (L): N 130.510 130.510 125.728 4.782 RESID 99 (L): HA 4.959 4.959 5.281 -0.322 RESID 99 (L): C 169.895 169.895 174.162 -4.267 RESID 99 (L): CA 50.180 50.180 53.310 -3.130 RESID 99 (L): CB 43.146 43.146 45.400 -2.254 RESID 99 (L): H 9.206 9.206 8.997 0.209 RESID 100 (D): N 129.093 129.093 127.372 1.721 RESID 100 (D): HA 5.105 5.105 4.680 0.425 RESID 100 (D): CA 49.501 49.501 53.544 -4.043 RESID 100 (D): CB 39.994 39.994 43.192 -3.198 RESID 100 (D): H 9.060 9.060 8.667 0.393 RESID 101 (L): N 119.756 119.756 120.277 -0.521 RESID 101 (L): HA 5.192 5.192 5.213 -0.021 RESID 101 (L): C 171.718 171.718 174.091 -2.373 RESID 101 (L): CA 49.501 49.501 53.115 -3.614 RESID 101 (L): CB 42.006 42.006 44.775 -2.769 RESID 101 (L): H 8.536 8.536 7.941 0.595 RESID 102 (F): N 119.803 119.803 120.345 -0.542 RESID 102 (F): HA 5.324 5.324 4.944 0.380 RESID 102 (F): CA 52.215 52.215 56.209 -3.994 RESID 102 (F): CB 39.528 39.528 42.440 -2.912 RESID 102 (F): H 8.733 8.733 8.557 0.176 RESID 103 (T): N 107.681 107.681 116.702 -9.021 RESID 103 (T): HA 5.646 5.646 4.800 0.846 RESID 103 (T): C 172.052 172.052 174.051 -1.999 RESID 103 (T): CA 55.611 55.611 60.869 -5.258 RESID 103 (T): CB 69.217 69.217 69.062 0.155 RESID 103 (T): H 7.940 7.940 8.790 -0.850 RESID 104 (A): N 121.958 121.958 128.847 -6.889 RESID 104 (A): HA 4.573 4.573 4.857 -0.284 RESID 104 (A): C 172.992 172.992 174.931 -1.939 RESID 104 (A): CA 47.683 47.683 50.473 -2.790 RESID 104 (A): CB 20.951 20.951 22.630 -1.679 RESID 104 (A): H 8.651 8.651 9.202 -0.551 RESID 105 (L): N 120.296 120.296 119.153 1.143 RESID 105 (L): HA 4.934 4.934 5.180 -0.246 RESID 105 (L): C 172.031 172.031 178.902 -6.871 RESID 105 (L): CA 50.859 50.859 52.847 -1.988 RESID 105 (L): CB 40.201 40.201 43.537 -3.336 RESID 105 (L): H 8.351 8.351 8.929 -0.578 RESID 106 (A): N 124.152 124.152 123.574 0.578 RESID 106 (A): HA 3.827 3.827 4.018 -0.191 RESID 106 (A): C 178.338 178.338 179.151 -0.813 RESID 106 (A): CA 54.032 54.032 55.354 -1.322 RESID 106 (A): CB 15.507 15.507 18.393 -2.886 RESID 106 (A): H 8.068 8.068 8.404 -0.336 RESID 107 (E): N 115.897 115.897 114.679 1.218 RESID 107 (E): HA 4.261 4.261 4.094 0.167 RESID 107 (E): C 174.892 174.892 176.499 -1.607 RESID 107 (E): CA 56.292 56.292 57.698 -1.406 RESID 107 (E): CB 26.159 26.159 28.894 -2.735 RESID 107 (E): H 9.664 9.664 8.788 0.876 RESID 108 (E): N 115.684 115.684 118.137 -2.453 RESID 108 (E): HA 4.512 4.512 4.462 0.050 RESID 108 (E): CA 52.671 52.671 55.434 -2.763 RESID 108 (E): CB 27.747 27.747 29.655 -1.908 RESID 108 (E): H 7.632 7.632 7.978 -0.346 RESID 109 (K): N 119.324 119.324 121.987 -2.663 RESID 109 (K): HA 3.843 3.843 4.341 -0.498 RESID 109 (K): C 169.839 169.839 175.702 -5.863 RESID 109 (K): CA 60.592 60.592 61.283 -0.692 RESID 109 (K): CB 28.655 28.655 31.178 -2.523 RESID 109 (K): H 7.552 7.552 7.441 0.111 RESID 110 (P): HA 3.925 3.925 4.401 -0.476 RESID 110 (P): C 174.285 174.285 179.125 -4.840 RESID 110 (P): CA 63.998 63.998 66.048 -2.050 RESID 110 (P): CB 27.747 27.747 31.259 -3.512 RESID 111 (Y): N 114.378 114.378 118.493 -4.115 RESID 111 (Y): HA 3.830 3.830 4.288 -0.458 RESID 111 (Y): C 176.584 176.584 177.885 -1.301 RESID 111 (Y): CA 56.745 56.745 60.890 -4.145 RESID 111 (Y): CB 33.638 33.638 37.178 -3.540 RESID 111 (Y): H 6.388 6.388 8.462 -2.074 RESID 112 (A): N 124.190 124.190 122.201 1.989 RESID 112 (A): HA 3.899 3.899 4.126 -0.227 RESID 112 (A): C 176.208 176.208 179.690 -3.482 RESID 112 (A): CA 52.667 52.667 55.289 -2.622 RESID 112 (A): CB 16.420 16.420 18.372 -1.952 RESID 112 (A): H 8.620 8.620 7.787 0.833 RESID 113 (I): N 118.663 118.663 119.215 -0.552 RESID 113 (I): HA 3.326 3.326 3.945 -0.619 RESID 113 (I): C 175.477 175.477 178.589 -3.112 RESID 113 (I): CA 64.221 64.221 63.139 1.082 RESID 113 (I): CB 35.664 35.664 36.573 -0.909 RESID 113 (I): H 8.640 8.640 8.201 0.439 RESID 114 (F): N 121.946 121.946 122.022 -0.076 RESID 114 (F): HA 4.550 4.550 4.256 0.294 RESID 114 (F): C 175.372 175.372 177.330 -1.958 RESID 114 (F): CA 59.451 59.451 61.124 -1.673 RESID 114 (F): CB 37.723 37.723 38.629 -0.906 RESID 114 (F): H 7.777 7.777 8.713 -0.936 RESID 115 (H): N 118.270 118.270 119.145 -0.875 RESID 115 (H): HA 3.920 3.920 3.842 0.078 RESID 115 (H): C 174.328 174.328 177.054 -2.726 RESID 115 (H): CA 57.425 57.425 59.477 -2.052 RESID 115 (H): CB 30.010 30.010 30.280 -0.270 RESID 115 (H): H 8.276 8.276 8.133 0.143 RESID 116 (F): N 109.884 109.884 114.468 -4.584 RESID 116 (F): HA 4.440 4.440 4.485 -0.045 RESID 116 (F): C 174.850 174.850 176.430 -1.580 RESID 116 (F): CA 57.199 57.199 59.474 -2.275 RESID 116 (F): CB 34.997 34.997 38.129 -3.132 RESID 116 (F): H 8.614 8.614 8.476 0.138 RESID 117 (T): N 116.995 116.995 115.468 1.527 RESID 117 (T): HA 4.309 4.309 4.057 0.252 RESID 117 (T): CA 64.224 64.224 66.724 -2.500 RESID 117 (T): CB 65.341 65.341 69.064 -3.723 RESID 117 (T): H 7.623 7.623 7.692 -0.069 RESID 118 (G): N 106.807 106.807 106.223 0.584 RESID 118 (G): C 167.625 167.625 171.907 -4.282 RESID 118 (G): CA 41.569 41.569 44.859 -3.290 RESID 118 (G): H 6.897 6.897 8.213 -1.316 RESID 119 (P): HA 4.668 4.668 4.622 0.046 RESID 119 (P): C 174.690 174.690 176.301 -1.611 RESID 119 (P): CA 60.373 60.373 62.449 -2.076 RESID 119 (P): CB 32.051 32.051 32.703 -0.652 RESID 120 (V): N 122.263 122.263 126.028 -3.765 RESID 120 (V): HA 3.025 3.025 3.391 -0.366 RESID 120 (V): C 174.670 174.670 177.326 -2.656 RESID 120 (V): CA 64.901 64.901 65.147 -0.246 RESID 120 (V): CB 28.422 28.422 32.024 -3.602 RESID 120 (V): H 9.418 9.418 8.533 0.885 RESID 121 (S): N 113.164 113.164 115.075 -1.911 RESID 121 (S): HA 3.815 3.815 4.058 -0.242 RESID 121 (S): CA 58.791 58.791 61.362 -2.571 RESID 121 (S): CB 58.548 58.548 62.155 -3.607 RESID 121 (S): H 8.380 8.380 8.302 0.078 RESID 122 (Y): N 124.525 124.525 123.224 1.301 RESID 122 (Y): HA 4.177 4.177 4.125 0.052 RESID 122 (Y): C 173.262 173.262 176.925 -3.663 RESID 122 (Y): CA 56.524 56.524 60.922 -4.398 RESID 122 (Y): CB 36.811 36.811 38.160 -1.349 RESID 122 (Y): H 6.441 6.441 7.581 -1.140 RESID 123 (L): N 117.017 117.017 118.898 -1.881 RESID 123 (L): HA 3.506 3.506 3.627 -0.121 RESID 123 (L): C 176.772 176.772 178.793 -2.021 RESID 123 (L): CA 54.702 54.702 57.612 -2.910 RESID 123 (L): CB 37.952 37.952 41.099 -3.147 RESID 123 (L): H 7.416 7.416 7.317 0.099 RESID 124 (I): N 117.820 117.820 119.090 -1.270 RESID 124 (I): HA 3.502 3.502 3.545 -0.043 RESID 124 (I): C 175.957 175.957 178.459 -2.502 RESID 124 (I): CA 62.871 62.871 63.805 -0.934 RESID 124 (I): CB 35.225 35.225 36.140 -0.915 RESID 124 (I): H 8.440 8.440 7.746 0.694 RESID 125 (R): N 120.740 120.740 120.142 0.598 RESID 125 (R): HA 4.103 4.103 3.957 0.146 RESID 125 (R): C 176.813 176.813 178.647 -1.834 RESID 125 (R): CA 56.973 56.973 58.835 -1.862 RESID 125 (R): CB 27.288 27.288 29.671 -2.383 RESID 125 (R): H 7.086 7.086 7.688 -0.602 RESID 126 (I): N 122.126 122.126 120.799 1.327 RESID 126 (I): HA 3.413 3.413 3.248 0.165 RESID 126 (I): C 171.718 171.718 177.907 -6.189 RESID 126 (I): CA 59.917 59.917 64.066 -4.149 RESID 126 (I): CB 33.627 33.627 36.999 -3.372 RESID 126 (I): H 7.811 7.811 7.789 0.022 RESID 127 (R): N 119.063 119.063 119.781 -0.718 RESID 127 (R): HA 3.913 3.913 3.932 -0.019 RESID 127 (R): C 177.001 177.001 178.971 -1.970 RESID 127 (R): CA 57.659 57.659 58.936 -1.277 RESID 127 (R): CB 27.521 27.521 29.571 -2.050 RESID 127 (R): H 8.807 8.807 8.393 0.414 RESID 128 (A): N 122.268 122.268 121.262 1.006 RESID 128 (A): HA 4.182 4.182 4.183 -0.001 RESID 128 (A): C 177.502 177.502 179.508 -2.006 RESID 128 (A): CA 52.443 52.443 54.860 -2.417 RESID 128 (A): CB 15.059 15.059 18.147 -3.088 RESID 128 (A): H 7.987 7.987 7.751 0.236 RESID 129 (A): N 121.273 121.273 121.998 -0.725 RESID 129 (A): HA 4.265 4.265 4.092 0.173 RESID 129 (A): C 178.735 178.735 179.908 -1.173 RESID 129 (A): CA 52.226 52.226 55.081 -2.855 RESID 129 (A): CB 15.512 15.512 18.485 -2.973 RESID 129 (A): H 7.528 7.528 7.902 -0.374 RESID 130 (L): N 118.557 118.557 118.390 0.167 RESID 130 (L): HA 4.205 4.205 4.023 0.182 RESID 130 (L): C 177.106 177.106 179.577 -2.471 RESID 130 (L): CA 54.709 54.709 58.152 -3.443 RESID 130 (L): CB 38.618 38.618 41.688 -3.070 RESID 130 (L): H 8.388 8.388 8.743 -0.355 RESID 131 (K): N 121.673 121.673 119.971 1.702 RESID 131 (K): HA 4.271 4.271 4.092 0.179 RESID 131 (K): C 177.440 177.440 179.192 -1.752 RESID 131 (K): CA 56.753 56.753 58.912 -2.159 RESID 131 (K): CB 29.557 29.557 31.952 -2.395 RESID 131 (K): H 8.325 8.325 7.932 0.393 RESID 132 (K): N 117.933 117.933 118.116 -0.183 RESID 132 (K): HA 4.158 4.158 4.183 -0.025 RESID 132 (K): C 174.642 174.642 177.989 -3.347 RESID 132 (K): CA 56.065 56.065 58.215 -2.150 RESID 132 (K): CB 29.557 29.557 32.142 -2.586 RESID 132 (K): H 7.342 7.342 7.748 -0.406 RESID 133 (K): N 116.405 116.405 115.482 0.923 RESID 133 (K): HA 4.417 4.417 4.325 0.092 RESID 133 (K): C 171.781 171.781 176.034 -4.253 RESID 133 (K): CA 52.443 52.443 55.688 -3.245 RESID 133 (K): CB 30.465 30.465 32.082 -1.617 RESID 133 (K): H 7.373 7.373 7.398 -0.025 RESID 134 (N): N 112.355 112.355 115.589 -3.234 RESID 134 (N): HA 4.339 4.339 4.357 -0.018 RESID 134 (N): C 171.133 171.133 173.330 -2.197 RESID 134 (N): CA 51.993 51.993 53.973 -1.980 RESID 134 (N): CB 34.091 34.091 37.423 -3.332 RESID 134 (N): H 7.969 7.969 7.539 0.430 RESID 135 (Y): N 114.995 114.995 118.988 -3.993 RESID 135 (Y): HA 5.705 5.705 5.270 0.435 RESID 135 (Y): C 173.556 173.556 174.407 -0.851 RESID 135 (Y): CA 53.351 53.351 56.022 -2.671 RESID 135 (Y): CB 39.756 39.756 42.695 -2.939 RESID 135 (Y): H 7.748 7.748 8.499 -0.751 RESID 136 (K): N 121.899 121.899 124.068 -2.169 RESID 136 (K): HA 4.636 4.636 4.799 -0.163 RESID 136 (K): C 170.632 170.632 174.775 -4.143 RESID 136 (K): CA 52.452 52.452 54.793 -2.341 RESID 136 (K): CB 33.182 33.182 35.515 -2.333 RESID 136 (K): H 9.319 9.319 9.059 0.260 RESID 137 (L): N 126.698 126.698 126.777 -0.079 RESID 137 (L): HA 5.372 5.372 4.662 0.710 RESID 137 (L): C 172.679 172.679 175.312 -2.633 RESID 137 (L): CA 50.631 50.631 54.692 -4.061 RESID 137 (L): CB 44.069 44.069 43.955 0.114 RESID 137 (L): H 8.856 8.856 8.812 0.044 RESID 138 (N): N 125.299 125.299 122.033 3.266 RESID 138 (N): HA 4.750 4.750 5.031 -0.281 RESID 138 (N): C 172.198 172.198 175.274 -3.076 RESID 138 (N): CA 49.727 49.727 53.068 -3.341 RESID 138 (N): CB 35.446 35.446 42.342 -6.896 RESID 138 (N): H 8.856 8.856 8.758 0.098 RESID 139 (Q): N 116.462 116.462 120.153 -3.691 RESID 139 (Q): HA 3.538 3.538 4.061 -0.523 RESID 139 (Q): C 171.363 171.363 175.824 -4.461 RESID 139 (Q): CA 54.480 54.480 58.516 -4.036 RESID 139 (Q): CB 23.668 23.668 28.583 -4.915 RESID 139 (Q): H 9.317 9.317 8.830 0.487 RESID 140 (Y): N 120.138 120.138 112.713 7.425 RESID 140 (Y): HA 4.507 4.507 4.354 0.153 RESID 140 (Y): CA 54.480 54.480 57.633 -3.152 RESID 140 (Y): CB 35.452 35.452 38.962 -3.510 RESID 140 (Y): H 8.590 8.590 7.510 1.080 RESID 141 (G): N 105.529 105.529 104.159 1.370 RESID 141 (G): C 165.370 165.370 171.988 -6.618 RESID 141 (G): CA 41.566 41.566 44.874 -3.308 RESID 141 (G): H 7.236 7.236 7.450 -0.214 RESID 142 (L): N 119.237 119.237 119.944 -0.707 RESID 142 (L): HA 4.947 4.947 5.242 -0.295 RESID 142 (L): C 169.860 169.860 175.203 -5.343 RESID 142 (L): CA 50.180 50.180 52.988 -2.808 RESID 142 (L): CB 42.700 42.700 45.965 -3.265 RESID 142 (L): H 7.516 7.516 8.661 -1.145 RESID 143 (F): N 122.506 122.506 120.703 1.803 RESID 143 (F): HA 5.096 5.096 5.247 -0.151 RESID 143 (F): C 172.470 172.470 174.962 -2.492 RESID 143 (F): CA 53.571 53.571 56.760 -3.189 RESID 143 (F): CB 40.430 40.430 41.868 -1.438 RESID 143 (F): H 9.403 9.403 9.201 0.202 RESID 144 (K): N 122.899 122.899 126.511 -3.612 RESID 144 (K): HA 4.683 4.683 4.444 0.239 RESID 144 (K): C 174.224 174.224 176.899 -2.675 RESID 144 (K): CA 52.670 52.670 55.034 -2.364 RESID 144 (K): CB 31.598 31.598 31.977 -0.379 RESID 144 (K): H 8.931 8.931 8.915 0.016 RESID 145 (N): N 126.562 126.562 126.303 0.259 RESID 145 (N): HA 4.250 4.250 4.408 -0.158 RESID 145 (N): CA 53.223 53.223 56.569 -3.346 RESID 145 (N): CB 34.577 34.577 37.524 -2.947 RESID 145 (N): H 9.225 9.225 8.948 0.277 RESID 146 (Q): N 112.109 112.109 114.699 -2.590 RESID 146 (Q): HA 3.990 3.990 4.676 -0.686 RESID 146 (Q): CA 54.316 54.316 55.718 -1.402 RESID 146 (Q): CB 25.019 25.019 30.676 -5.657 RESID 146 (Q): H 8.869 8.869 8.418 0.451 RESID 147 (T): N 116.974 116.974 119.894 -2.920 RESID 147 (T): HA 4.560 4.560 4.647 -0.087 RESID 147 (T): C 170.444 170.444 173.228 -2.784 RESID 147 (T): CA 59.235 59.235 62.527 -3.292 RESID 147 (T): CB 68.081 68.081 70.393 -2.312 RESID 147 (T): H 8.018 8.018 8.385 -0.367 RESID 148 (L): N 130.060 130.060 129.181 0.879 RESID 148 (L): HA 3.652 3.652 4.313 -0.661 RESID 148 (L): C 173.952 173.952 175.755 -1.803 RESID 148 (L): CA 53.120 53.120 54.785 -1.665 RESID 148 (L): CB 39.982 39.982 42.632 -2.650 RESID 148 (L): H 8.717 8.717 8.693 0.024 RESID 149 (V): N 130.244 130.244 127.669 2.575 RESID 149 (V): HA 4.222 4.222 4.562 -0.340 RESID 149 (V): C 172.094 172.094 173.861 -1.767 RESID 149 (V): CA 56.970 56.970 58.791 -1.821 RESID 149 (V): CB 29.780 29.780 34.865 -5.085 RESID 149 (V): H 9.015 9.015 9.057 -0.042 RESID 150 (P): HA 4.534 4.534 4.425 0.109 RESID 150 (P): C 173.323 173.323 175.808 -2.485 RESID 150 (P): CA 59.697 59.697 62.347 -2.650 RESID 150 (P): CB 27.064 27.064 32.176 -5.112 RESID 151 (L): N 123.695 123.695 118.196 5.499 RESID 151 (L): HA 4.395 4.395 4.586 -0.191 RESID 151 (L): C 174.892 174.892 176.920 -2.028 RESID 151 (L): CA 51.545 51.545 53.855 -2.309 RESID 151 (L): CB 42.476 42.476 41.864 0.612 RESID 151 (L): H 7.941 7.941 8.255 -0.314 RESID 152 (K): N 126.881 126.881 122.510 4.371 RESID 152 (K): HA 4.505 4.505 4.508 -0.003 RESID 152 (K): C 172.261 172.261 175.118 -2.857 RESID 152 (K): CA 52.335 52.335 55.838 -3.503 RESID 152 (K): CB 27.594 27.594 31.607 -4.013 RESID 152 (K): H 9.306 9.306 8.764 0.542 RESID 153 (I): N 114.198 114.198 116.660 -2.462 RESID 153 (I): HA 4.584 4.584 4.388 0.196 RESID 153 (I): C 173.075 173.075 173.813 -0.738 RESID 153 (I): CA 56.304 56.304 59.595 -3.291 RESID 153 (I): CB 39.979 39.979 40.330 -0.351 RESID 153 (I): H 7.154 7.154 7.560 -0.406 RESID 154 (T): N 111.055 111.055 115.207 -4.152 RESID 154 (T): HA 4.539 4.539 4.578 -0.039 RESID 154 (T): CA 59.704 59.704 61.239 -1.535 RESID 154 (T): CB 68.529 68.529 69.523 -0.994 RESID 154 (T): H 9.370 9.370 8.379 0.991 RESID 155 (T): N 111.163 111.163 115.566 -4.403 RESID 155 (T): HA 4.899 4.899 4.601 0.298 RESID 155 (T): C 172.081 172.081 174.576 -2.495 RESID 155 (T): CA 56.519 56.519 61.404 -4.885 RESID 155 (T): CB 70.667 70.667 71.559 -0.892 RESID 155 (T): H 7.692 7.692 7.608 0.084 RESID 156 (E): N 123.371 123.371 124.653 -1.282 RESID 156 (E): HA 3.758 3.758 3.891 -0.133 RESID 156 (E): CA 56.758 56.758 61.059 -4.301 RESID 156 (E): CB 26.873 26.873 28.891 -2.018 RESID 156 (E): H 9.411 9.411 8.969 0.442 RESID 157 (K): N 119.344 119.344 117.667 1.677 RESID 157 (K): HA 3.791 3.791 3.705 0.086 RESID 157 (K): C 175.957 175.957 178.924 -2.967 RESID 157 (K): CA 57.879 57.879 59.453 -1.573 RESID 157 (K): CB 29.768 29.768 31.625 -1.857 RESID 157 (K): H 8.238 8.238 8.193 0.045 RESID 158 (E): N 117.820 117.820 119.579 -1.759 RESID 158 (E): HA 3.849 3.849 4.049 -0.200 RESID 158 (E): C 176.131 176.131 179.013 -2.882 RESID 158 (E): CA 56.296 56.296 59.287 -2.991 RESID 158 (E): CB 27.519 27.519 29.002 -1.482 RESID 158 (E): H 7.581 7.581 7.892 -0.311 RESID 159 (L): N 120.044 120.044 120.949 -0.905 RESID 159 (L): HA 3.637 3.637 3.929 -0.292 RESID 159 (L): C 173.681 173.681 178.481 -4.800 RESID 159 (L): CA 55.843 55.843 58.228 -2.385 RESID 159 (L): CB 38.381 38.381 41.768 -3.387 RESID 159 (L): H 7.576 7.576 8.132 -0.556 RESID 160 (I): N 117.708 117.708 116.613 1.095 RESID 160 (I): HA 3.182 3.182 3.551 -0.369 RESID 160 (I): C 174.328 174.328 177.848 -3.520 RESID 160 (I): CA 62.868 62.868 65.096 -2.228 RESID 160 (I): CB 35.893 35.893 37.198 -1.305 RESID 160 (I): H 7.823 7.823 8.314 -0.491 RESID 161 (K): N 117.822 117.822 120.162 -2.340 RESID 161 (K): HA 4.214 4.214 4.111 0.103 RESID 161 (K): C 178.212 178.212 179.309 -1.097 RESID 161 (K): CA 56.516 56.516 58.438 -1.922 RESID 161 (K): CB 29.333 29.333 31.518 -2.186 RESID 161 (K): H 7.435 7.435 8.414 -0.979 RESID 162 (E): N 121.391 121.391 119.445 1.946 RESID 162 (E): HA 3.960 3.960 4.085 -0.125 RESID 162 (E): C 175.978 175.978 178.277 -2.299 RESID 162 (E): CA 55.832 55.832 58.431 -2.599 RESID 162 (E): CB 26.156 26.156 29.616 -3.461 RESID 162 (E): H 8.255 8.255 7.892 0.363 RESID 163 (L): N 116.062 116.062 116.954 -0.892 RESID 163 (L): HA 3.949 3.949 4.088 -0.139 RESID 163 (L): CA 52.671 52.671 55.913 -3.242 RESID 163 (L): CB 39.530 39.530 42.916 -3.386 RESID 163 (L): H 7.833 7.833 8.124 -0.291 RESID 164 (G): N 104.226 104.226 104.521 -0.295 RESID 164 (G): C 171.697 171.697 173.861 -2.164 RESID 164 (G): CA 42.242 42.242 44.603 -2.361 RESID 164 (G): H 7.620 7.620 7.753 -0.133 RESID 165 (F): N 118.516 118.516 118.737 -0.221 RESID 165 (F): HA 4.862 4.862 5.203 -0.341 RESID 165 (F): C 171.843 171.843 174.380 -2.537 RESID 165 (F): CA 53.361 53.361 56.337 -2.976 RESID 165 (F): CB 38.621 38.621 41.972 -3.351 RESID 165 (F): H 7.333 7.333 8.232 -0.899 RESID 166 (T): N 116.657 116.657 114.533 2.124 RESID 166 (T): HA 4.138 4.138 4.669 -0.531 RESID 166 (T): C 171.739 171.739 173.479 -1.740 RESID 166 (T): CA 60.154 60.154 60.146 0.008 RESID 166 (T): CB 67.148 67.148 70.865 -3.717 RESID 166 (T): H 8.514 8.514 8.946 -0.432 RESID 167 (Y): N 127.611 127.611 126.427 1.184 RESID 167 (Y): HA 4.040 4.040 4.608 -0.568 RESID 167 (Y): CA 58.110 58.110 58.452 -0.342 RESID 167 (Y): CB 35.312 35.312 38.683 -3.371 RESID 167 (Y): H 8.995 8.995 8.783 0.212 RESID 168 (R): N 126.847 126.847 126.386 0.461 RESID 168 (R): HA 4.472 4.472 4.420 0.052 RESID 168 (R): C 172.971 172.971 175.146 -2.175 RESID 168 (R): CA 49.948 49.948 54.233 -4.285 RESID 168 (R): CB 30.236 30.236 32.090 -1.854 RESID 168 (R): H 7.205 7.205 8.108 -0.903 RESID 169 (I): N 120.147 120.147 116.669 3.478 RESID 169 (I): HA 4.126 4.126 4.541 -0.415 RESID 169 (I): C 172.031 172.031 175.620 -3.589 RESID 169 (I): CA 58.334 58.334 57.295 1.039 RESID 169 (I): CB 32.957 32.957 39.106 -6.149 RESID 169 (I): H 8.351 8.351 8.255 0.096 RESID 170 (P): HA 3.361 3.361 4.175 -0.814 RESID 170 (P): C 174.623 174.623 178.363 -3.740 RESID 170 (P): CA 64.454 64.454 64.614 -0.160 RESID 170 (P): CB 29.329 29.329 31.727 -2.398 RESID 171 (K): N 113.088 113.088 119.737 -6.649 RESID 171 (K): HA 4.295 4.295 4.039 0.256 RESID 171 (K): C 173.347 173.347 178.578 -5.231 RESID 171 (K): CA 55.167 55.167 59.806 -4.639 RESID 171 (K): CB 30.010 30.010 32.037 -2.027 RESID 171 (K): H 8.334 8.334 8.331 0.003 RESID 172 (K): N 116.602 116.602 116.248 0.354 RESID 172 (K): HA 4.320 4.320 4.387 -0.067 RESID 172 (K): C 172.867 172.867 176.018 -3.151 RESID 172 (K): CA 51.763 51.763 54.265 -2.502 RESID 172 (K): CB 30.010 30.010 32.537 -2.527 RESID 172 (K): H 7.806 7.806 7.473 0.333 RESID 173 (R): N 121.494 121.494 117.485 4.009 RESID 173 (R): HA 3.404 3.404 3.744 -0.340 RESID 173 (R): C 170.089 170.089 175.168 -5.079 RESID 173 (R): CA 54.713 54.713 57.075 -2.362 RESID 173 (R): CB 26.837 26.837 29.955 -3.118 RESID 173 (R): H 6.852 6.852 7.447 -0.595 N HA C CA CB H RESID 3 (T): -1.232 0.228 -2.634 -1.454 -2.447 0.474 RESID 4 (L): -1.399 -0.098 -2.920 -2.384 -3.769 -0.341 RESID 5 (I): -0.282 0.056 -2.105 -3.075 -1.942 -0.245 RESID 6 (Q): -0.131 0.044 -2.130 -2.884 -1.277 -0.301 RESID 7 (G): -0.903 ----- -4.026 -2.488 ----- 0.060 RESID 8 (K): -1.779 -0.328 -1.697 -0.648 -2.271 0.555 RESID 9 (K): 0.283 0.062 -1.758 -2.296 -2.733 0.106 RESID 10 (I): 4.393 -1.116 -2.676 -2.359 -3.394 -0.414 RESID 11 (V): -1.937 -0.263 -3.326 -1.776 -2.857 -0.457 RESID 12 (N): -2.169 -0.016 ----- -2.792 -2.618 -0.336 RESID 13 (H): -0.328 -0.187 -3.165 -1.092 -0.210 -0.014 RESID 14 (L): -4.396 -0.102 -2.994 -3.612 -2.119 -0.331 RESID 15 (R): -4.438 -0.174 -4.349 -1.951 -2.798 -0.791 RESID 16 (S): -5.284 0.271 -2.464 -5.402 -1.618 -0.866 RESID 17 (R): 2.365 0.038 0.724 -1.581 -0.809 0.183 RESID 18 (L): 1.491 0.405 -1.969 -2.315 -1.805 1.304 RESID 19 (A): 1.050 0.017 -4.076 -3.097 -1.000 0.055 RESID 20 (F): -6.339 0.529 -3.157 -2.295 -2.219 -0.268 RESID 21 (E): 1.443 -0.147 -2.452 -2.291 -4.636 -1.197 RESID 22 (Y): -0.693 -0.156 -3.031 -3.531 -2.872 -0.377 RESID 23 (N): 1.443 -0.063 -2.389 -3.134 -3.354 -0.113 RESID 24 (G): 0.424 ----- -3.050 -2.332 ----- 0.420 RESID 25 (Q): -0.990 -0.098 -3.961 -3.236 -0.732 -0.394 RESID 26 (L): -0.854 -0.245 -3.380 -2.788 -3.536 -0.170 RESID 27 (I): 5.170 -0.318 -1.893 -1.489 -3.654 -0.105 RESID 28 (K): -1.948 -0.281 -1.820 -1.983 -2.759 -0.273 RESID 29 (I): 5.119 -0.372 -1.337 -2.042 -3.674 -0.586 RESID 30 (L): 7.737 -1.163 ----- -0.730 -4.363 0.947 RESID 31 (S): 3.108 -0.144 ----- -2.032 -2.740 -0.141 RESID 32 (K): -3.719 0.073 -3.730 -3.100 -3.610 0.061 RESID 33 (N): 3.336 0.066 -0.188 -4.083 -5.227 0.093 RESID 34 (I): 0.279 0.035 -1.208 -2.202 -4.514 0.189 RESID 35 (V): 2.748 -0.054 -1.959 -2.695 -1.928 0.449 RESID 36 (A): -1.020 -0.137 -2.780 -1.620 -3.023 0.262 RESID 37 (V): -4.119 0.040 -2.133 -2.797 -4.432 -0.486 RESID 38 (G): -2.227 ----- -2.565 -2.024 ----- 0.273 RESID 39 (S): -1.052 0.147 ----- -3.658 -3.133 -0.491 RESID 40 (L): 0.725 -0.015 0.541 -1.033 -1.878 0.317 RESID 41 (R): 2.697 -0.176 -3.828 -2.044 -3.535 -0.711 RESID 42 (R): -5.831 -0.607 -5.369 -2.054 -3.277 -0.635 RESID 43 (E): -1.945 -0.359 -1.495 -2.790 -3.974 -0.147 RESID 44 (E): 0.047 -0.269 -4.729 -0.296 -4.600 -0.706 RESID 45 (K): -6.090 -0.354 -2.006 -1.455 -2.690 -0.621 RESID 46 (M): -1.825 0.248 -3.265 -4.928 -4.150 0.167 RESID 47 (L): -3.374 -0.026 -3.607 -4.293 -4.767 0.523 RESID 48 (N): 4.561 -0.127 -2.621 -0.801 -4.734 1.200 RESID 49 (D): 1.602 -0.931 ----- -3.845 -4.912 0.076 RESID 50 (V): -3.729 -0.266 -4.874 -1.409 -3.320 -0.881 RESID 51 (D): -0.788 0.126 ----- -3.171 -3.162 0.143 RESID 52 (L): 0.915 -0.062 -4.502 -3.742 -2.003 0.349 RESID 53 (L): -1.031 0.107 ----- -3.240 0.575 0.149 RESID 54 (I): -0.707 0.412 -2.705 -4.503 -0.953 0.049 RESID 55 (I): -1.891 -0.073 -2.052 -4.794 -5.386 0.711 RESID 56 (V): 4.333 -0.262 ----- -1.796 -3.295 0.461 RESID 57 (P): ----- -0.039 -2.325 -1.621 -2.237 ----- RESID 58 (E): -3.669 0.264 -3.024 -2.986 -2.425 -1.106 RESID 59 (K): 1.268 -0.092 -1.924 -2.501 -2.995 0.165 RESID 60 (K): -2.103 0.281 -3.694 -2.710 -2.929 0.572 RESID 61 (L): -3.394 0.758 -3.590 -4.249 -2.058 -0.297 RESID 62 (L): -0.379 -0.111 ----- -1.294 -2.819 -0.278 RESID 63 (K): -3.714 -0.100 -6.506 -3.709 -3.192 0.542 RESID 64 (H): -3.383 0.216 -3.169 -4.127 0.786 0.001 RESID 65 (V): 3.183 -0.242 -2.936 -0.422 -3.105 -0.053 RESID 66 (L): -6.837 -0.072 -2.268 -2.251 -4.442 1.325 RESID 67 (P): ----- 0.165 -3.007 -2.636 -3.193 ----- RESID 68 (N): -1.908 0.355 ----- -4.100 -2.777 -0.876 RESID 69 (I): 0.474 0.105 -2.154 -2.650 -4.579 -1.393 RESID 70 (R): -0.442 0.348 -1.745 -2.990 -4.366 -0.194 RESID 71 (I): -0.955 -0.098 -3.057 -2.287 -4.896 -1.088 RESID 72 (K): 0.005 0.050 -2.460 -2.603 -1.787 -0.014 RESID 73 (G): 1.406 ----- -2.701 -2.000 ----- 0.053 RESID 74 (L): 0.311 0.297 -2.095 -2.641 -3.635 -0.160 RESID 75 (S): 1.728 0.036 -3.278 -2.388 -2.953 0.459 RESID 76 (F): -1.749 -0.280 -4.046 -2.289 -2.429 0.187 RESID 77 (S): -0.691 -0.136 ----- -3.710 -2.573 0.182 RESID 78 (V): -0.032 -0.177 -2.494 -1.752 -2.993 0.260 RESID 79 (K): 1.437 -0.425 -1.006 -0.695 -6.597 0.177 RESID 80 (V): -4.291 -0.002 ----- -2.337 -3.000 -0.847 RESID 81 (C): 0.084 -0.087 -4.108 -1.109 -4.558 -0.043 RESID 82 (G): 2.116 ----- -5.961 -5.198 ----- -0.627 RESID 83 (E): -4.429 -0.529 -1.537 -0.619 -1.674 -0.431 RESID 84 (R): -4.175 0.347 -1.934 -4.141 -1.577 0.244 RESID 85 (K): -1.198 0.642 -3.450 -3.481 -1.555 -1.138 RESID 86 (C): 9.033 0.123 -4.740 -4.376 -2.696 0.839 RESID 87 (V): 4.914 0.346 -1.959 -2.319 -3.104 -0.272 RESID 88 (L): 4.326 0.042 -1.695 -3.518 -4.547 0.592 RESID 89 (F): -0.570 0.281 -1.121 -3.623 -5.308 0.357 RESID 90 (I): 1.428 -0.594 -3.969 -3.512 -3.068 -0.211 RESID 91 (E): -1.250 -0.539 -2.656 -3.026 -4.696 -1.215 RESID 92 (W): 3.166 -0.329 -2.734 -3.782 -3.401 0.370 RESID 93 (E): 3.912 -0.488 -2.667 -2.404 -3.896 -0.251 RESID 94 (K): -4.402 -0.277 -3.052 -1.728 -3.987 0.104 RESID 95 (K): 2.111 0.190 -2.686 -2.556 -3.012 0.283 RESID 96 (T): 1.879 0.122 -1.576 -1.579 -3.901 -0.042 RESID 97 (Y): 1.408 -0.087 -3.791 -2.809 -1.420 -0.265 RESID 98 (Q): 2.933 -0.268 -4.187 -2.292 -3.629 -0.315 RESID 99 (L): 4.782 -0.322 -4.267 -3.130 -2.254 0.209 RESID 100 (D): 1.721 0.425 ----- -4.043 -3.198 0.393 RESID 101 (L): -0.521 -0.021 -2.373 -3.614 -2.769 0.595 RESID 102 (F): -0.542 0.380 ----- -3.994 -2.912 0.176 RESID 103 (T): -9.021 0.846 -1.999 -5.258 0.155 -0.850 RESID 104 (A): -6.889 -0.284 -1.939 -2.790 -1.679 -0.551 RESID 105 (L): 1.143 -0.246 -6.871 -1.988 -3.336 -0.578 RESID 106 (A): 0.578 -0.191 -0.813 -1.322 -2.886 -0.336 RESID 107 (E): 1.218 0.167 -1.607 -1.406 -2.735 0.876 RESID 108 (E): -2.453 0.050 ----- -2.763 -1.908 -0.346 RESID 109 (K): -2.663 -0.498 -5.863 -0.692 -2.523 0.111 RESID 110 (P): ----- -0.476 -4.840 -2.050 -3.512 ----- RESID 111 (Y): -4.115 -0.458 -1.301 -4.145 -3.540 -2.074 RESID 112 (A): 1.989 -0.227 -3.482 -2.622 -1.952 0.833 RESID 113 (I): -0.552 -0.619 -3.112 1.082 -0.909 0.439 RESID 114 (F): -0.076 0.294 -1.958 -1.673 -0.906 -0.936 RESID 115 (H): -0.875 0.078 -2.726 -2.052 -0.270 0.143 RESID 116 (F): -4.584 -0.045 -1.580 -2.275 -3.132 0.138 RESID 117 (T): 1.527 0.252 ----- -2.500 -3.723 -0.069 RESID 118 (G): 0.584 ----- -4.282 -3.290 ----- -1.316 RESID 119 (P): ----- 0.046 -1.611 -2.076 -0.652 ----- RESID 120 (V): -3.765 -0.366 -2.656 -0.246 -3.602 0.885 RESID 121 (S): -1.911 -0.242 ----- -2.571 -3.607 0.078 RESID 122 (Y): 1.301 0.052 -3.663 -4.398 -1.349 -1.140 RESID 123 (L): -1.881 -0.121 -2.021 -2.910 -3.147 0.099 RESID 124 (I): -1.270 -0.043 -2.502 -0.934 -0.915 0.694 RESID 125 (R): 0.598 0.146 -1.834 -1.862 -2.383 -0.602 RESID 126 (I): 1.327 0.165 -6.189 -4.149 -3.372 0.022 RESID 127 (R): -0.718 -0.019 -1.970 -1.277 -2.050 0.414 RESID 128 (A): 1.006 -0.001 -2.006 -2.417 -3.088 0.236 RESID 129 (A): -0.725 0.173 -1.173 -2.855 -2.973 -0.374 RESID 130 (L): 0.167 0.182 -2.471 -3.443 -3.070 -0.355 RESID 131 (K): 1.702 0.179 -1.752 -2.159 -2.395 0.393 RESID 132 (K): -0.183 -0.025 -3.347 -2.150 -2.586 -0.406 RESID 133 (K): 0.923 0.092 -4.253 -3.245 -1.617 -0.025 RESID 134 (N): -3.234 -0.018 -2.197 -1.980 -3.332 0.430 RESID 135 (Y): -3.993 0.435 -0.851 -2.671 -2.939 -0.751 RESID 136 (K): -2.169 -0.163 -4.143 -2.341 -2.333 0.260 RESID 137 (L): -0.079 0.710 -2.633 -4.061 0.114 0.044 RESID 138 (N): 3.266 -0.281 -3.076 -3.341 -6.896 0.098 RESID 139 (Q): -3.691 -0.523 -4.461 -4.036 -4.915 0.487 RESID 140 (Y): 7.425 0.153 ----- -3.152 -3.510 1.080 RESID 141 (G): 1.370 ----- -6.618 -3.308 ----- -0.214 RESID 142 (L): -0.707 -0.295 -5.343 -2.808 -3.265 -1.145 RESID 143 (F): 1.803 -0.151 -2.492 -3.189 -1.438 0.202 RESID 144 (K): -3.612 0.239 -2.675 -2.364 -0.379 0.016 RESID 145 (N): 0.259 -0.158 ----- -3.346 -2.947 0.277 RESID 146 (Q): -2.590 -0.686 ----- -1.402 -5.657 0.451 RESID 147 (T): -2.920 -0.087 -2.784 -3.292 -2.312 -0.367 RESID 148 (L): 0.879 -0.661 -1.803 -1.665 -2.650 0.024 RESID 149 (V): 2.575 -0.340 -1.767 -1.821 -5.085 -0.042 RESID 150 (P): ----- 0.109 -2.485 -2.650 -5.112 ----- RESID 151 (L): 5.499 -0.191 -2.028 -2.309 0.612 -0.314 RESID 152 (K): 4.371 -0.003 -2.857 -3.503 -4.013 0.542 RESID 153 (I): -2.462 0.196 -0.738 -3.291 -0.351 -0.406 RESID 154 (T): -4.152 -0.039 ----- -1.535 -0.994 0.991 RESID 155 (T): -4.403 0.298 -2.495 -4.885 -0.892 0.084 RESID 156 (E): -1.282 -0.133 ----- -4.301 -2.018 0.442 RESID 157 (K): 1.677 0.086 -2.967 -1.573 -1.857 0.045 RESID 158 (E): -1.759 -0.200 -2.882 -2.991 -1.482 -0.311 RESID 159 (L): -0.905 -0.292 -4.800 -2.385 -3.387 -0.556 RESID 160 (I): 1.095 -0.369 -3.520 -2.228 -1.305 -0.491 RESID 161 (K): -2.340 0.103 -1.097 -1.922 -2.186 -0.979 RESID 162 (E): 1.946 -0.125 -2.299 -2.599 -3.461 0.363 RESID 163 (L): -0.892 -0.139 ----- -3.242 -3.386 -0.291 RESID 164 (G): -0.295 ----- -2.164 -2.361 ----- -0.133 RESID 165 (F): -0.221 -0.341 -2.537 -2.976 -3.351 -0.899 RESID 166 (T): 2.124 -0.531 -1.740 0.008 -3.717 -0.432 RESID 167 (Y): 1.184 -0.568 ----- -0.342 -3.371 0.212 RESID 168 (R): 0.461 0.052 -2.175 -4.285 -1.854 -0.903 RESID 169 (I): 3.478 -0.415 -3.589 1.039 -6.149 0.096 RESID 170 (P): ----- -0.814 -3.740 -0.160 -2.398 ----- RESID 171 (K): -6.649 0.256 -5.231 -4.639 -2.027 0.003 RESID 172 (K): 0.354 -0.067 -3.151 -2.502 -2.527 0.333 RESID 173 (R): 4.009 -0.340 -5.079 -2.362 -3.118 -0.595 DATA CS_STAT_INFO N RMS: 2.987 ppm Count: 166 Average Difference: 0.277 +/- 2.983 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 180 Average Difference: 0.076 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 3.158 ppm Count: 148 Average Difference: 2.867 +/- 1.328 ppm DATA CS_STAT_INFO CA RMS: 2.824 ppm Count: 172 Average Difference: 2.573 +/- 1.167 ppm DATA CS_STAT_INFO CB RMS: 3.160 ppm Count: 164 Average Difference: 2.847 +/- 1.376 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 166 Average Difference: 0.074 +/- 0.561 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.190 121.190 115.700 5.490 RESID 2 (L): HA 4.872 4.872 4.932 -0.060 RESID 2 (L): C 171.175 171.175 175.612 -4.437 RESID 2 (L): CA 51.936 51.936 54.024 -2.088 RESID 2 (L): CB 40.888 40.888 43.408 -2.520 RESID 2 (L): H 9.067 9.067 8.096 0.971 RESID 3 (T): N 112.138 112.138 110.744 1.394 RESID 3 (T): HA 4.942 4.942 4.899 0.043 RESID 3 (T): C 172.982 172.982 175.849 -2.867 RESID 3 (T): CA 58.402 58.402 59.983 -1.581 RESID 3 (T): CB 68.621 68.621 70.929 -2.308 RESID 3 (T): H 8.542 8.542 8.119 0.423 RESID 4 (L): N 121.822 121.822 124.008 -2.186 RESID 4 (L): HA 3.981 3.981 4.089 -0.108 RESID 4 (L): C 175.540 175.540 178.019 -2.479 RESID 4 (L): CA 55.906 55.906 58.380 -2.474 RESID 4 (L): CB 37.757 37.757 41.734 -3.977 RESID 4 (L): H 7.674 7.674 8.058 -0.384 RESID 5 (I): N 114.871 114.871 114.671 0.200 RESID 5 (I): HA 3.699 3.699 3.710 -0.011 RESID 5 (I): C 175.606 175.606 177.834 -2.228 RESID 5 (I): CA 61.459 61.459 64.814 -3.355 RESID 5 (I): CB 35.073 35.073 37.095 -2.022 RESID 5 (I): H 7.698 7.698 7.919 -0.221 RESID 6 (Q): N 121.263 121.263 121.219 0.044 RESID 6 (Q): HA 4.026 4.026 4.011 0.015 RESID 6 (Q): C 175.895 175.895 178.154 -2.259 RESID 6 (Q): CA 56.026 56.026 59.089 -3.063 RESID 6 (Q): CB 26.426 26.426 28.107 -1.681 RESID 6 (Q): H 7.724 7.724 7.924 -0.200 RESID 7 (G): N 106.718 106.718 107.914 -1.196 RESID 7 (G): C 172.052 172.052 176.275 -4.223 RESID 7 (G): CA 44.696 44.696 47.254 -2.558 RESID 7 (G): H 8.613 8.613 8.818 -0.205 RESID 8 (K): N 120.263 120.263 122.250 -1.987 RESID 8 (K): HA 3.764 3.764 4.114 -0.350 RESID 8 (K): C 176.772 176.772 178.615 -1.843 RESID 8 (K): CA 57.835 57.835 58.899 -1.064 RESID 8 (K): CB 29.780 29.780 32.283 -2.503 RESID 8 (K): H 8.402 8.402 8.026 0.376 RESID 9 (K): N 120.310 120.310 120.067 0.243 RESID 9 (K): HA 4.004 4.004 4.123 -0.119 RESID 9 (K): C 177.064 177.064 179.115 -2.051 RESID 9 (K): CA 57.266 57.266 60.029 -2.763 RESID 9 (K): CB 29.788 29.788 32.592 -2.804 RESID 9 (K): H 7.853 7.853 7.887 -0.034 RESID 10 (I): N 121.456 121.456 117.140 4.316 RESID 10 (I): HA 2.761 2.761 3.803 -1.042 RESID 10 (I): C 175.080 175.080 177.756 -2.676 RESID 10 (I): CA 62.706 62.706 65.102 -2.396 RESID 10 (I): CB 34.328 34.328 37.697 -3.369 RESID 10 (I): H 7.932 7.932 8.412 -0.480 RESID 11 (V): N 119.577 119.577 121.915 -2.338 RESID 11 (V): HA 3.172 3.172 3.446 -0.274 RESID 11 (V): C 174.412 174.412 177.813 -3.401 RESID 11 (V): CA 65.427 65.427 67.198 -1.771 RESID 11 (V): CB 28.364 28.364 31.281 -2.917 RESID 11 (V): H 8.082 8.082 8.646 -0.564 RESID 12 (N): N 115.867 115.867 117.732 -1.865 RESID 12 (N): HA 4.289 4.289 4.292 -0.003 RESID 12 (N): CA 53.756 53.756 56.350 -2.594 RESID 12 (N): CB 35.670 35.670 38.167 -2.497 RESID 12 (N): H 7.879 7.879 8.250 -0.371 RESID 13 (H): N 119.426 119.426 118.925 0.501 RESID 13 (H): HA 4.228 4.228 4.289 -0.061 RESID 13 (H): C 175.080 175.080 177.976 -2.896 RESID 13 (H): CA 56.816 56.816 59.755 -2.939 RESID 13 (H): CB 29.333 29.333 30.107 -0.774 RESID 13 (H): H 7.838 7.838 7.981 -0.143 RESID 14 (L): N 115.777 115.777 119.369 -3.592 RESID 14 (L): HA 3.794 3.794 3.882 -0.088 RESID 14 (L): C 176.396 176.396 179.634 -3.238 RESID 14 (L): CA 54.433 54.433 58.017 -3.584 RESID 14 (L): CB 39.472 39.472 41.787 -2.315 RESID 14 (L): H 8.381 8.381 8.681 -0.300 RESID 15 (R): N 115.213 115.213 118.286 -3.073 RESID 15 (R): HA 3.842 3.842 4.105 -0.263 RESID 15 (R): C 173.493 173.493 178.193 -4.700 RESID 15 (R): CA 57.495 57.495 58.719 -1.224 RESID 15 (R): CB 27.320 27.320 29.559 -2.239 RESID 15 (R): H 7.946 7.946 8.748 -0.802 RESID 16 (S): N 108.680 108.680 114.877 -6.197 RESID 16 (S): HA 4.808 4.808 4.484 0.324 RESID 16 (S): C 173.431 173.431 175.406 -1.975 RESID 16 (S): CA 54.776 54.776 60.632 -5.856 RESID 16 (S): CB 61.538 61.538 63.264 -1.726 RESID 16 (S): H 7.020 7.020 7.770 -0.750 RESID 17 (R): N 122.175 122.175 119.108 3.067 RESID 17 (R): HA 4.490 4.490 4.443 0.047 RESID 17 (R): C 175.623 175.623 174.927 0.696 RESID 17 (R): CA 54.094 54.094 55.545 -1.451 RESID 17 (R): CB 30.153 30.153 31.435 -1.282 RESID 17 (R): H 7.806 7.806 7.595 0.211 RESID 18 (L): N 121.998 121.998 120.805 1.193 RESID 18 (L): HA 4.951 4.951 4.490 0.461 RESID 18 (L): C 173.577 173.577 175.645 -2.068 RESID 18 (L): CA 52.393 52.393 54.840 -2.447 RESID 18 (L): CB 41.783 41.783 43.449 -1.666 RESID 18 (L): H 8.806 8.806 7.513 1.293 RESID 19 (A): N 125.776 125.776 124.674 1.102 RESID 19 (A): HA 5.036 5.036 5.093 -0.057 RESID 19 (A): C 171.092 171.092 175.198 -4.106 RESID 19 (A): CA 48.551 48.551 51.552 -3.001 RESID 19 (A): CB 21.215 21.215 22.330 -1.115 RESID 19 (A): H 8.684 8.684 8.566 0.118 RESID 20 (F): N 113.856 113.856 119.924 -6.068 RESID 20 (F): HA 5.479 5.479 4.981 0.498 RESID 20 (F): C 169.797 169.797 173.105 -3.308 RESID 20 (F): CA 53.416 53.416 55.624 -2.208 RESID 20 (F): CB 39.770 39.770 42.091 -2.321 RESID 20 (F): H 8.827 8.827 9.007 -0.180 RESID 21 (E): N 122.295 122.295 121.892 0.403 RESID 21 (E): HA 4.908 4.908 4.928 -0.020 RESID 21 (E): C 172.052 172.052 174.721 -2.669 RESID 21 (E): CA 52.621 52.621 54.737 -2.116 RESID 21 (E): CB 28.960 28.960 32.964 -4.004 RESID 21 (E): H 7.853 7.853 9.033 -1.180 RESID 22 (Y): N 125.594 125.594 127.524 -1.930 RESID 22 (Y): HA 4.738 4.738 4.950 -0.212 RESID 22 (Y): C 172.070 172.070 175.037 -2.967 RESID 22 (Y): CA 53.301 53.301 55.920 -2.619 RESID 22 (Y): CB 38.353 38.353 40.568 -2.215 RESID 22 (Y): H 8.847 8.847 9.308 -0.461 RESID 23 (N): N 127.898 127.898 127.793 0.105 RESID 23 (N): HA 4.039 4.039 4.215 -0.176 RESID 23 (N): C 172.679 172.679 175.125 -2.446 RESID 23 (N): CA 50.694 50.694 54.001 -3.307 RESID 23 (N): CB 34.179 34.179 37.259 -3.080 RESID 23 (N): H 8.991 8.991 9.484 -0.493 RESID 24 (G): N 103.320 103.320 103.068 0.252 RESID 24 (G): C 170.925 170.925 174.156 -3.231 RESID 24 (G): CA 42.653 42.653 44.955 -2.302 RESID 24 (G): H 8.586 8.586 8.556 0.030 RESID 25 (Q): N 119.296 119.296 120.415 -1.119 RESID 25 (Q): HA 4.505 4.505 4.511 -0.006 RESID 25 (Q): C 170.942 170.942 174.839 -3.897 RESID 25 (Q): CA 50.922 50.922 54.016 -3.094 RESID 25 (Q): CB 28.886 28.886 29.845 -0.959 RESID 25 (Q): H 7.625 7.625 7.952 -0.327 RESID 26 (L): N 124.194 124.194 125.483 -1.289 RESID 26 (L): HA 4.391 4.391 4.690 -0.299 RESID 26 (L): C 173.159 173.159 176.474 -3.315 RESID 26 (L): CA 51.717 51.717 54.415 -2.698 RESID 26 (L): CB 39.248 39.248 42.665 -3.417 RESID 26 (L): H 8.450 8.450 8.641 -0.191 RESID 27 (I): N 130.251 130.251 125.222 5.029 RESID 27 (I): HA 3.932 3.932 4.273 -0.341 RESID 27 (I): C 172.407 172.407 174.360 -1.953 RESID 27 (I): CA 57.041 57.041 58.349 -1.308 RESID 27 (I): CB 33.955 33.955 37.913 -3.958 RESID 27 (I): H 8.914 8.914 9.012 -0.098 RESID 28 (K): N 125.650 125.650 127.334 -1.684 RESID 28 (K): HA 4.057 4.057 4.406 -0.349 RESID 28 (K): C 173.952 173.952 175.975 -2.023 RESID 28 (K): CA 54.553 54.553 56.298 -1.745 RESID 28 (K): CB 30.004 30.004 32.488 -2.484 RESID 28 (K): H 8.231 8.231 8.501 -0.270 RESID 29 (I): N 125.802 125.802 121.266 4.536 RESID 29 (I): HA 4.176 4.176 4.574 -0.398 RESID 29 (I): C 173.075 173.075 174.492 -1.417 RESID 29 (I): CA 57.949 57.949 60.050 -2.101 RESID 29 (I): CB 35.222 35.222 38.956 -3.735 RESID 29 (I): H 8.082 8.082 8.650 -0.568 RESID 30 (L): N 128.750 128.750 120.664 8.086 RESID 30 (L): HA 4.259 4.259 5.382 -1.123 RESID 30 (L): CA 52.280 52.280 52.707 -0.427 RESID 30 (L): CB 39.323 39.323 43.639 -4.316 RESID 30 (L): H 8.980 8.980 8.118 0.862 RESID 31 (S): N 117.327 117.327 114.181 3.146 RESID 31 (S): HA 4.139 4.139 4.323 -0.184 RESID 31 (S): CA 58.966 58.966 60.749 -1.783 RESID 31 (S): CB 60.122 60.122 62.995 -2.873 RESID 31 (S): H 8.651 8.651 8.774 -0.123 RESID 32 (K): N 115.443 115.443 118.686 -3.243 RESID 32 (K): HA 4.219 4.219 4.104 0.115 RESID 32 (K): C 173.389 173.389 177.198 -3.809 RESID 32 (K): CA 55.003 55.003 58.457 -3.454 RESID 32 (K): CB 28.513 28.513 32.030 -3.517 RESID 32 (K): H 8.055 8.055 8.356 -0.301 RESID 33 (N): N 118.614 118.614 113.847 4.767 RESID 33 (N): HA 4.907 4.907 4.949 -0.042 RESID 33 (N): C 173.322 173.322 174.322 -1.000 RESID 33 (N): CA 49.679 49.679 53.745 -4.066 RESID 33 (N): CB 36.117 36.117 41.343 -5.226 RESID 33 (N): H 7.952 7.952 7.822 0.130 RESID 34 (I): N 119.203 119.203 121.176 -1.973 RESID 34 (I): HA 4.789 4.789 4.520 0.269 RESID 34 (I): C 172.867 172.867 174.593 -1.726 RESID 34 (I): CA 58.169 58.169 60.764 -2.595 RESID 34 (I): CB 37.310 37.310 39.091 -1.781 RESID 34 (I): H 7.425 7.425 7.577 -0.152 RESID 35 (V): N 128.698 128.698 128.778 -0.080 RESID 35 (V): HA 4.346 4.346 4.354 -0.008 RESID 35 (V): C 172.386 172.386 174.192 -1.806 RESID 35 (V): CA 57.727 57.727 60.582 -2.855 RESID 35 (V): CB 32.986 32.986 34.823 -1.837 RESID 35 (V): H 9.546 9.546 9.171 0.375 RESID 36 (A): N 129.945 129.945 130.802 -0.857 RESID 36 (A): HA 4.573 4.573 4.801 -0.228 RESID 36 (A): C 174.036 174.036 176.848 -2.812 RESID 36 (A): CA 50.355 50.355 51.938 -1.583 RESID 36 (A): CB 16.239 16.239 19.340 -3.100 RESID 36 (A): H 8.742 8.742 8.466 0.276 RESID 37 (V): N 116.124 116.124 120.551 -4.427 RESID 37 (V): HA 4.558 4.558 4.480 0.078 RESID 37 (V): C 172.240 172.240 174.450 -2.210 RESID 37 (V): CA 57.153 57.153 60.433 -3.280 RESID 37 (V): CB 30.302 30.302 34.839 -4.537 RESID 37 (V): H 8.395 8.395 8.859 -0.464 RESID 38 (G): N 108.362 108.362 110.895 -2.533 RESID 38 (G): C 171.906 171.906 174.508 -2.602 RESID 38 (G): CA 43.561 43.561 45.741 -2.180 RESID 38 (G): H 8.191 8.191 7.950 0.241 RESID 39 (S): N 116.236 116.236 117.321 -1.085 RESID 39 (S): HA 4.274 4.274 4.119 0.155 RESID 39 (S): CA 58.288 58.288 62.270 -3.982 RESID 39 (S): CB 60.047 60.047 63.171 -3.124 RESID 39 (S): H 8.284 8.284 8.821 -0.537 RESID 40 (L): N 122.630 122.630 121.483 1.147 RESID 40 (L): HA 4.074 4.074 4.122 -0.048 RESID 40 (L): C 178.212 178.212 177.874 0.338 RESID 40 (L): CA 56.705 56.705 57.598 -0.893 RESID 40 (L): CB 39.994 39.994 41.833 -1.839 RESID 40 (L): H 8.456 8.456 8.105 0.351 RESID 41 (R): N 121.383 121.383 118.333 3.050 RESID 41 (R): HA 3.951 3.951 4.140 -0.189 RESID 41 (R): C 174.245 174.245 178.161 -3.916 RESID 41 (R): CA 56.250 56.250 58.361 -2.111 RESID 41 (R): CB 26.649 26.649 30.262 -3.613 RESID 41 (R): H 6.917 6.917 7.693 -0.776 RESID 42 (R): N 112.879 112.879 118.706 -5.827 RESID 42 (R): HA 3.627 3.627 4.243 -0.616 RESID 42 (R): C 170.006 170.006 175.427 -5.421 RESID 42 (R): CA 54.777 54.777 56.849 -2.072 RESID 42 (R): CB 27.544 27.544 30.690 -3.146 RESID 42 (R): H 6.954 6.954 7.616 -0.662 RESID 43 (E): N 112.553 112.553 114.594 -2.041 RESID 43 (E): HA 3.642 3.642 4.017 -0.375 RESID 43 (E): C 173.159 173.159 174.990 -1.831 RESID 43 (E): CA 54.323 54.323 57.321 -2.998 RESID 43 (E): CB 23.369 23.369 27.259 -3.890 RESID 43 (E): H 7.721 7.721 7.905 -0.184 RESID 44 (E): N 119.124 119.124 119.245 -0.121 RESID 44 (E): HA 4.121 4.121 4.454 -0.333 RESID 44 (E): C 172.115 172.115 177.111 -4.996 RESID 44 (E): CA 54.889 54.889 55.082 -0.193 RESID 44 (E): CB 26.202 26.202 30.895 -4.693 RESID 44 (E): H 7.264 7.264 8.109 -0.845 RESID 45 (K): N 115.473 115.473 121.702 -6.229 RESID 45 (K): HA 3.839 3.839 4.198 -0.359 RESID 45 (K): C 174.871 174.871 176.257 -1.386 RESID 45 (K): CA 57.154 57.154 57.830 -0.676 RESID 45 (K): CB 30.451 30.451 33.176 -2.725 RESID 45 (K): H 7.949 7.949 8.609 -0.660 RESID 46 (M): N 115.233 115.233 117.692 -2.459 RESID 46 (M): HA 5.105 5.105 5.018 0.087 RESID 46 (M): C 171.363 171.363 173.970 -2.607 RESID 46 (M): CA 49.675 49.675 54.909 -5.234 RESID 46 (M): CB 31.569 31.569 36.061 -4.492 RESID 46 (M): H 7.650 7.650 7.471 0.179 RESID 47 (L): N 120.733 120.733 120.495 0.238 RESID 47 (L): HA 4.759 4.759 5.012 -0.253 RESID 47 (L): C 171.364 171.364 174.927 -3.563 RESID 47 (L): CA 49.498 49.498 53.247 -3.749 RESID 47 (L): CB 41.335 41.335 44.680 -3.345 RESID 47 (L): H 9.479 9.479 8.793 0.686 RESID 48 (N): N 123.092 123.092 118.806 4.286 RESID 48 (N): HA 4.530 4.530 4.684 -0.154 RESID 48 (N): C 171.112 171.112 174.340 -3.228 RESID 48 (N): CA 53.078 53.078 54.920 -1.842 RESID 48 (N): CB 35.744 35.744 39.435 -3.691 RESID 48 (N): H 10.097 10.097 8.920 1.177 RESID 49 (D): N 119.467 119.467 115.517 3.950 RESID 49 (D): HA 4.250 4.250 4.980 -0.730 RESID 49 (D): CA 48.890 48.890 52.332 -3.442 RESID 49 (D): CB 38.801 38.801 43.308 -4.507 RESID 49 (D): H 7.760 7.760 7.778 -0.018 RESID 50 (V): N 117.395 117.395 120.579 -3.184 RESID 50 (V): HA 4.072 4.072 4.256 -0.184 RESID 50 (V): C 170.089 170.089 175.204 -5.115 RESID 50 (V): CA 59.990 59.990 62.317 -2.327 RESID 50 (V): CB 30.451 30.451 32.721 -2.270 RESID 50 (V): H 7.772 7.772 8.568 -0.796 RESID 51 (D): N 126.344 126.344 128.491 -2.147 RESID 51 (D): HA 5.450 5.450 5.523 -0.073 RESID 51 (D): CA 50.585 50.585 53.587 -3.002 RESID 51 (D): CB 40.739 40.739 43.841 -3.102 RESID 51 (D): H 8.604 8.604 8.479 0.125 RESID 52 (L): N 123.955 123.955 123.367 0.588 RESID 52 (L): HA 4.793 4.793 4.905 -0.112 RESID 52 (L): C 170.298 170.298 175.296 -4.998 RESID 52 (L): CA 50.698 50.698 54.389 -3.691 RESID 52 (L): CB 43.572 43.572 44.417 -0.845 RESID 52 (L): H 9.454 9.454 9.104 0.350 RESID 53 (L): N 125.210 125.210 125.212 -0.002 RESID 53 (L): HA 4.799 4.799 4.691 0.108 RESID 53 (L): CA 50.591 50.591 54.742 -4.152 RESID 53 (L): CB 42.901 42.901 42.930 -0.029 RESID 53 (L): H 9.083 9.083 8.925 0.158 RESID 54 (I): N 127.066 127.066 125.004 2.062 RESID 54 (I): HA 4.813 4.813 4.804 0.009 RESID 54 (I): C 172.261 172.261 175.321 -3.060 RESID 54 (I): CA 56.475 56.475 60.343 -3.868 RESID 54 (I): CB 37.012 37.012 38.398 -1.386 RESID 54 (I): H 9.297 9.297 9.266 0.031 RESID 55 (I): N 127.251 127.251 129.632 -2.381 RESID 55 (I): HA 4.679 4.679 4.570 0.109 RESID 55 (I): C 172.867 172.867 174.897 -2.030 RESID 55 (I): CA 55.457 55.457 60.574 -5.117 RESID 55 (I): CB 32.864 32.864 37.937 -5.073 RESID 55 (I): H 9.243 9.243 9.007 0.236 RESID 56 (V): N 129.261 129.261 126.341 2.920 RESID 56 (V): HA 4.294 4.294 4.523 -0.229 RESID 56 (V): CA 56.583 56.583 58.362 -1.779 RESID 56 (V): CB 30.675 30.675 33.781 -3.106 RESID 56 (V): H 9.175 9.175 8.839 0.336 RESID 57 (P): HA 4.345 4.345 4.434 -0.089 RESID 57 (P): C 173.728 173.728 176.020 -2.292 RESID 57 (P): CA 62.249 62.249 63.525 -1.276 RESID 57 (P): CB 30.015 30.015 32.199 -2.184 RESID 58 (E): N 113.921 113.921 117.676 -3.755 RESID 58 (E): HA 4.729 4.729 4.495 0.234 RESID 58 (E): C 173.180 173.180 175.902 -2.722 RESID 58 (E): CA 51.987 51.987 55.134 -3.147 RESID 58 (E): CB 29.787 29.787 32.453 -2.666 RESID 58 (E): H 6.736 6.736 7.773 -1.037 RESID 59 (K): N 126.244 126.244 125.535 0.709 RESID 59 (K): HA 3.840 3.840 3.894 -0.054 RESID 59 (K): C 176.304 176.304 177.631 -1.327 RESID 59 (K): CA 57.420 57.420 60.016 -2.596 RESID 59 (K): CB 29.558 29.558 32.438 -2.880 RESID 59 (K): H 8.921 8.921 8.745 0.176 RESID 60 (K): N 117.478 117.478 119.684 -2.206 RESID 60 (K): HA 4.180 4.180 3.911 0.269 RESID 60 (K): C 174.224 174.224 178.266 -4.042 RESID 60 (K): CA 55.838 55.838 58.378 -2.540 RESID 60 (K): CB 28.886 28.886 30.853 -1.967 RESID 60 (K): H 8.956 8.956 8.178 0.778 RESID 61 (L): N 115.179 115.179 117.985 -2.806 RESID 61 (L): HA 4.181 4.181 3.693 0.488 RESID 61 (L): C 175.686 175.686 179.461 -3.775 RESID 61 (L): CA 52.429 52.429 57.074 -4.645 RESID 61 (L): CB 39.397 39.397 41.103 -1.706 RESID 61 (L): H 7.313 7.313 7.671 -0.358 RESID 62 (L): N 119.327 119.327 119.516 -0.189 RESID 62 (L): HA 3.760 3.760 3.871 -0.111 RESID 62 (L): CA 56.715 56.715 58.103 -1.389 RESID 62 (L): CB 39.077 39.077 41.860 -2.783 RESID 62 (L): H 7.326 7.326 7.740 -0.414 RESID 63 (K): N 114.038 114.038 117.513 -3.475 RESID 63 (K): HA 3.924 3.924 4.135 -0.211 RESID 63 (K): C 172.679 172.679 178.171 -5.492 RESID 63 (K): CA 55.159 55.159 58.227 -3.068 RESID 63 (K): CB 28.886 28.886 32.291 -3.405 RESID 63 (K): H 8.123 8.123 7.637 0.486 RESID 64 (H): N 114.797 114.797 116.462 -1.665 RESID 64 (H): HA 4.466 4.466 4.508 -0.042 RESID 64 (H): C 173.618 173.618 176.613 -2.995 RESID 64 (H): CA 53.573 53.573 57.061 -3.488 RESID 64 (H): CB 30.461 30.461 30.799 -0.338 RESID 64 (H): H 7.601 7.601 7.624 -0.023 RESID 65 (V): N 118.174 118.174 115.653 2.521 RESID 65 (V): HA 2.901 2.901 3.364 -0.463 RESID 65 (V): C 173.605 173.605 176.414 -2.809 RESID 65 (V): CA 63.760 63.760 63.968 -0.208 RESID 65 (V): CB 28.195 28.195 31.621 -3.426 RESID 65 (V): H 6.850 6.850 6.882 -0.032 RESID 66 (L): N 114.018 114.018 118.878 -4.860 RESID 66 (L): HA 4.141 4.141 4.173 -0.032 RESID 66 (L): C 175.101 175.101 177.188 -2.087 RESID 66 (L): CA 55.851 55.851 58.001 -2.150 RESID 66 (L): CB 34.775 34.775 39.531 -4.756 RESID 66 (L): H 8.703 8.703 7.395 1.308 RESID 67 (P): HA 4.439 4.439 4.223 0.216 RESID 67 (P): C 173.863 173.863 177.268 -3.405 RESID 67 (P): CA 62.646 62.646 64.813 -2.167 RESID 67 (P): CB 28.880 28.880 31.897 -3.017 RESID 68 (N): N 111.480 111.480 114.563 -3.083 RESID 68 (N): HA 5.252 5.252 4.960 0.292 RESID 68 (N): CA 48.600 48.600 52.476 -3.876 RESID 68 (N): CB 38.353 38.353 41.642 -3.288 RESID 68 (N): H 7.011 7.011 8.056 -1.045 RESID 69 (I): N 122.641 122.641 122.265 0.376 RESID 69 (I): HA 4.544 4.544 4.622 -0.078 RESID 69 (I): C 171.509 171.509 173.966 -2.457 RESID 69 (I): CA 57.205 57.205 60.034 -2.829 RESID 69 (I): CB 36.580 36.580 41.478 -4.898 RESID 69 (I): H 7.151 7.151 8.662 -1.511 RESID 70 (R): N 126.375 126.375 127.552 -1.177 RESID 70 (R): HA 4.755 4.755 4.579 0.176 RESID 70 (R): C 171.802 171.802 173.709 -1.907 RESID 70 (R): CA 50.857 50.857 53.933 -3.076 RESID 70 (R): CB 30.675 30.675 34.798 -4.123 RESID 70 (R): H 8.945 8.945 9.189 -0.244 RESID 71 (I): N 119.088 119.088 120.176 -1.088 RESID 71 (I): HA 4.634 4.634 4.768 -0.134 RESID 71 (I): C 172.804 172.804 176.037 -3.233 RESID 71 (I): CA 57.418 57.418 59.671 -2.253 RESID 71 (I): CB 36.346 36.346 41.286 -4.940 RESID 71 (I): H 7.580 7.580 8.541 -0.961 RESID 72 (K): N 128.132 128.132 127.883 0.249 RESID 72 (K): HA 4.207 4.207 4.258 -0.051 RESID 72 (K): C 174.871 174.871 177.217 -2.346 RESID 72 (K): CA 54.932 54.932 56.465 -1.534 RESID 72 (K): CB 29.777 29.777 31.406 -1.629 RESID 72 (K): H 8.617 8.617 8.297 0.320 RESID 73 (G): N 113.270 113.270 112.721 0.549 RESID 73 (G): C 171.071 171.071 173.819 -2.748 RESID 73 (G): CA 43.606 43.606 45.730 -2.124 RESID 73 (G): H 8.858 8.858 8.679 0.179 RESID 74 (L): N 119.818 119.818 119.479 0.339 RESID 74 (L): HA 4.930 4.930 4.671 0.259 RESID 74 (L): C 173.034 173.034 175.316 -2.282 RESID 74 (L): CA 51.310 51.310 53.936 -2.626 RESID 74 (L): CB 42.454 42.454 45.721 -3.268 RESID 74 (L): H 7.421 7.421 7.511 -0.090 RESID 75 (S): N 119.707 119.707 116.801 2.906 RESID 75 (S): HA 4.681 4.681 4.624 0.057 RESID 75 (S): C 170.361 170.361 173.380 -3.019 RESID 75 (S): CA 55.617 55.617 57.246 -1.629 RESID 75 (S): CB 61.050 61.050 63.861 -2.811 RESID 75 (S): H 8.965 8.965 8.520 0.445 RESID 76 (F): N 118.818 118.818 121.681 -2.863 RESID 76 (F): HA 5.705 5.705 5.908 -0.203 RESID 76 (F): C 170.716 170.716 174.307 -3.591 RESID 76 (F): CA 53.118 53.118 55.225 -2.107 RESID 76 (F): CB 40.217 40.217 42.278 -2.061 RESID 76 (F): H 8.069 8.069 8.001 0.068 RESID 77 (S): N 114.348 114.348 114.214 0.134 RESID 77 (S): HA 4.735 4.735 4.897 -0.162 RESID 77 (S): CA 53.572 53.572 57.636 -4.064 RESID 77 (S): CB 63.312 63.312 66.298 -2.986 RESID 77 (S): H 8.976 8.976 8.907 0.069 RESID 78 (V): N 124.421 124.421 123.438 0.983 RESID 78 (V): HA 4.235 4.235 4.313 -0.078 RESID 78 (V): C 173.326 173.326 175.449 -2.123 RESID 78 (V): CA 59.921 59.921 61.606 -1.685 RESID 78 (V): CB 30.004 30.004 33.007 -3.003 RESID 78 (V): H 8.941 8.941 8.693 0.248 RESID 79 (K): N 129.422 129.422 128.529 0.893 RESID 79 (K): HA 4.398 4.398 4.856 -0.458 RESID 79 (K): C 173.702 173.702 174.393 -0.691 RESID 79 (K): CA 54.028 54.028 54.481 -0.453 RESID 79 (K): CB 30.010 30.010 37.030 -7.020 RESID 79 (K): H 9.177 9.177 8.951 0.226 RESID 80 (V): N 116.181 116.181 120.564 -4.383 RESID 80 (V): HA 4.261 4.261 4.361 -0.100 RESID 80 (V): CA 58.560 58.560 60.704 -2.144 RESID 80 (V): CB 32.060 32.060 34.915 -2.855 RESID 80 (V): H 7.542 7.542 8.397 -0.855 RESID 81 (C): N 126.647 126.647 127.657 -1.010 RESID 81 (C): HA 4.683 4.683 4.745 -0.062 RESID 81 (C): C 169.797 169.797 173.738 -3.941 RESID 81 (C): CA 56.513 56.513 57.588 -1.075 RESID 81 (C): CB 25.931 25.931 29.604 -3.673 RESID 81 (C): H 8.934 8.934 8.947 -0.013 RESID 82 (G): N 117.876 117.876 114.266 3.610 RESID 82 (G): C 168.878 168.878 174.582 -5.704 RESID 82 (G): CA 41.560 41.560 46.208 -4.648 RESID 82 (G): H 8.044 8.044 8.350 -0.306 RESID 83 (E): N 116.633 116.633 121.902 -5.269 RESID 83 (E): HA 3.968 3.968 4.358 -0.390 RESID 83 (E): C 175.936 175.936 177.792 -1.856 RESID 83 (E): CA 56.749 56.749 57.145 -0.396 RESID 83 (E): CB 28.196 28.196 30.158 -1.962 RESID 83 (E): H 8.286 8.286 8.690 -0.404 RESID 84 (R): N 113.342 113.342 117.851 -4.509 RESID 84 (R): HA 4.848 4.848 4.645 0.203 RESID 84 (R): C 173.430 173.430 175.773 -2.343 RESID 84 (R): CA 51.314 51.314 55.715 -4.401 RESID 84 (R): CB 29.334 29.334 31.683 -2.349 RESID 84 (R): H 8.366 8.366 8.303 0.063 RESID 85 (K): N 119.067 119.067 120.136 -1.069 RESID 85 (K): HA 5.200 5.200 4.546 0.654 RESID 85 (K): C 172.031 172.031 175.356 -3.325 RESID 85 (K): CA 52.900 52.900 56.583 -3.683 RESID 85 (K): CB 32.729 32.729 34.073 -1.344 RESID 85 (K): H 6.794 6.794 7.929 -1.135 RESID 86 (C): N 127.355 127.355 118.892 8.463 RESID 86 (C): HA 4.926 4.926 4.727 0.199 RESID 86 (C): C 168.043 168.043 172.412 -4.369 RESID 86 (C): CA 53.124 53.124 57.431 -4.307 RESID 86 (C): CB 28.422 28.422 31.047 -2.625 RESID 86 (C): H 9.257 9.257 8.420 0.837 RESID 87 (V): N 125.351 125.351 123.277 2.074 RESID 87 (V): HA 4.705 4.705 4.435 0.270 RESID 87 (V): C 171.864 171.864 173.585 -1.721 RESID 87 (V): CA 59.016 59.016 61.534 -2.518 RESID 87 (V): CB 31.144 31.144 35.062 -3.918 RESID 87 (V): H 8.627 8.627 8.854 -0.227 RESID 88 (L): N 127.342 127.342 125.223 2.119 RESID 88 (L): HA 5.324 5.324 5.299 0.025 RESID 88 (L): C 172.992 172.992 174.609 -1.617 RESID 88 (L): CA 50.172 50.172 53.415 -3.243 RESID 88 (L): CB 42.700 42.700 46.902 -4.202 RESID 88 (L): H 9.566 9.566 8.971 0.595 RESID 89 (F): N 119.585 119.585 120.015 -0.430 RESID 89 (F): HA 5.605 5.605 5.283 0.322 RESID 89 (F): C 174.224 174.224 175.511 -1.287 RESID 89 (F): CA 53.119 53.119 56.709 -3.590 RESID 89 (F): CB 37.031 37.031 42.363 -5.332 RESID 89 (F): H 8.928 8.928 8.805 0.123 RESID 90 (I): N 118.580 118.580 116.347 2.233 RESID 90 (I): HA 5.129 5.129 5.656 -0.527 RESID 90 (I): C 170.904 170.904 174.382 -3.478 RESID 90 (I): CA 56.296 56.296 59.819 -3.523 RESID 90 (I): CB 38.617 38.617 42.187 -3.570 RESID 90 (I): H 9.351 9.351 9.480 -0.129 RESID 91 (E): N 122.976 122.976 126.139 -3.163 RESID 91 (E): HA 5.160 5.160 5.283 -0.123 RESID 91 (E): C 172.867 172.867 174.498 -1.631 RESID 91 (E): CA 52.217 52.217 55.285 -3.068 RESID 91 (E): CB 27.975 27.975 34.086 -6.111 RESID 91 (E): H 8.149 8.149 9.488 -1.339 RESID 92 (W): N 126.743 126.743 123.067 3.676 RESID 92 (W): HA 4.850 4.850 4.876 -0.026 RESID 92 (W): C 172.240 172.240 175.345 -3.105 RESID 92 (W): CA 53.806 53.806 57.399 -3.593 RESID 92 (W): CB 28.662 28.662 31.052 -2.390 RESID 92 (W): H 9.313 9.313 8.494 0.819 RESID 93 (E): N 126.797 126.797 123.144 3.653 RESID 93 (E): HA 3.474 3.474 4.006 -0.532 RESID 93 (E): C 172.908 172.908 175.653 -2.745 RESID 93 (E): CA 54.477 54.477 57.459 -2.982 RESID 93 (E): CB 24.124 24.124 28.213 -4.089 RESID 93 (E): H 8.797 8.797 8.961 -0.164 RESID 94 (K): N 108.122 108.122 111.062 -2.940 RESID 94 (K): HA 3.698 3.698 3.908 -0.210 RESID 94 (K): C 172.637 172.637 175.652 -3.015 RESID 94 (K): CA 55.159 55.159 57.237 -2.078 RESID 94 (K): CB 26.840 26.840 30.748 -3.908 RESID 94 (K): H 8.537 8.537 8.491 0.046 RESID 95 (K): N 120.999 120.999 119.168 1.831 RESID 95 (K): HA 4.560 4.560 4.481 0.079 RESID 95 (K): C 171.572 171.572 174.433 -2.861 RESID 95 (K): CA 51.985 51.985 54.867 -2.882 RESID 95 (K): CB 32.730 32.730 35.303 -2.573 RESID 95 (K): H 7.820 7.820 7.452 0.368 RESID 96 (T): N 115.342 115.342 113.639 1.703 RESID 96 (T): HA 5.254 5.254 5.018 0.236 RESID 96 (T): C 171.518 171.518 172.996 -1.478 RESID 96 (T): CA 58.781 58.781 60.426 -1.645 RESID 96 (T): CB 67.391 67.391 71.092 -3.701 RESID 96 (T): H 7.781 7.781 7.692 0.089 RESID 97 (Y): N 123.430 123.430 122.910 0.520 RESID 97 (Y): HA 4.760 4.760 4.872 -0.112 RESID 97 (Y): C 170.444 170.444 174.563 -4.119 RESID 97 (Y): CA 53.354 53.354 56.758 -3.404 RESID 97 (Y): CB 39.756 39.756 42.282 -2.526 RESID 97 (Y): H 9.020 9.020 9.396 -0.376 RESID 98 (Q): N 122.635 122.635 120.079 2.556 RESID 98 (Q): HA 4.656 4.656 4.793 -0.137 RESID 98 (Q): C 169.901 169.901 174.035 -4.134 RESID 98 (Q): CA 52.894 52.894 55.335 -2.441 RESID 98 (Q): CB 27.974 27.974 31.094 -3.120 RESID 98 (Q): H 8.695 8.695 9.174 -0.479 RESID 99 (L): N 130.510 130.510 126.682 3.828 RESID 99 (L): HA 4.959 4.959 5.104 -0.145 RESID 99 (L): C 169.895 169.895 174.212 -4.317 RESID 99 (L): CA 50.180 50.180 53.291 -3.111 RESID 99 (L): CB 43.146 43.146 44.594 -1.448 RESID 99 (L): H 9.206 9.206 8.922 0.284 RESID 100 (D): N 129.093 129.093 127.981 1.112 RESID 100 (D): HA 5.105 5.105 4.620 0.485 RESID 100 (D): CA 49.501 49.501 53.610 -4.109 RESID 100 (D): CB 39.994 39.994 42.532 -2.538 RESID 100 (D): H 9.060 9.060 8.817 0.243 RESID 101 (L): N 119.756 119.756 120.629 -0.873 RESID 101 (L): HA 5.192 5.192 5.105 0.087 RESID 101 (L): C 171.718 171.718 174.091 -2.373 RESID 101 (L): CA 49.501 49.501 53.099 -3.598 RESID 101 (L): CB 42.006 42.006 44.566 -2.560 RESID 101 (L): H 8.536 8.536 7.808 0.728 RESID 102 (F): N 119.803 119.803 120.220 -0.417 RESID 102 (F): HA 5.324 5.324 4.970 0.354 RESID 102 (F): CA 52.215 52.215 56.386 -4.171 RESID 102 (F): CB 39.528 39.528 42.355 -2.827 RESID 102 (F): H 8.733 8.733 8.497 0.236 RESID 103 (T): N 107.681 107.681 116.708 -9.027 RESID 103 (T): HA 5.646 5.646 4.817 0.829 RESID 103 (T): C 172.052 172.052 173.830 -1.778 RESID 103 (T): CA 55.611 55.611 61.258 -5.647 RESID 103 (T): CB 69.217 69.217 69.454 -0.237 RESID 103 (T): H 7.940 7.940 8.862 -0.922 RESID 104 (A): N 121.958 121.958 128.451 -6.493 RESID 104 (A): HA 4.573 4.573 4.764 -0.191 RESID 104 (A): C 172.992 172.992 175.066 -2.074 RESID 104 (A): CA 47.683 47.683 50.298 -2.615 RESID 104 (A): CB 20.951 20.951 22.548 -1.597 RESID 104 (A): H 8.651 8.651 9.018 -0.367 RESID 105 (L): N 120.296 120.296 119.210 1.086 RESID 105 (L): HA 4.934 4.934 5.258 -0.324 RESID 105 (L): C 172.031 172.031 178.949 -6.918 RESID 105 (L): CA 50.859 50.859 53.375 -2.516 RESID 105 (L): CB 40.201 40.201 44.169 -3.969 RESID 105 (L): H 8.351 8.351 8.354 -0.003 RESID 106 (A): N 124.152 124.152 123.546 0.606 RESID 106 (A): HA 3.827 3.827 4.023 -0.196 RESID 106 (A): C 178.338 178.338 179.048 -0.710 RESID 106 (A): CA 54.032 54.032 55.266 -1.234 RESID 106 (A): CB 15.507 15.507 18.439 -2.933 RESID 106 (A): H 8.068 8.068 8.379 -0.311 RESID 107 (E): N 115.897 115.897 114.130 1.767 RESID 107 (E): HA 4.261 4.261 4.060 0.201 RESID 107 (E): C 174.892 174.892 176.353 -1.461 RESID 107 (E): CA 56.292 56.292 57.540 -1.248 RESID 107 (E): CB 26.159 26.159 28.789 -2.630 RESID 107 (E): H 9.664 9.664 8.598 1.066 RESID 108 (E): N 115.684 115.684 119.307 -3.623 RESID 108 (E): HA 4.512 4.512 4.330 0.182 RESID 108 (E): CA 52.671 52.671 55.058 -2.387 RESID 108 (E): CB 27.747 27.747 29.085 -1.339 RESID 108 (E): H 7.632 7.632 7.776 -0.144 RESID 109 (K): N 119.324 119.324 122.046 -2.722 RESID 109 (K): HA 3.843 3.843 4.202 -0.359 RESID 109 (K): C 169.839 169.839 176.126 -6.287 RESID 109 (K): CA 60.592 60.592 61.980 -1.388 RESID 109 (K): CB 28.655 28.655 31.168 -2.513 RESID 109 (K): H 7.552 7.552 7.324 0.228 RESID 110 (P): HA 3.925 3.925 4.482 -0.557 RESID 110 (P): C 174.285 174.285 179.186 -4.901 RESID 110 (P): CA 63.998 63.998 65.629 -1.631 RESID 110 (P): CB 27.747 27.747 31.518 -3.771 RESID 111 (Y): N 114.378 114.378 118.753 -4.375 RESID 111 (Y): HA 3.830 3.830 4.234 -0.404 RESID 111 (Y): C 176.584 176.584 177.986 -1.402 RESID 111 (Y): CA 56.745 56.745 60.315 -3.570 RESID 111 (Y): CB 33.638 33.638 36.945 -3.307 RESID 111 (Y): H 6.388 6.388 8.389 -2.001 RESID 112 (A): N 124.190 124.190 122.006 2.184 RESID 112 (A): HA 3.899 3.899 4.126 -0.227 RESID 112 (A): C 176.208 176.208 179.849 -3.641 RESID 112 (A): CA 52.667 52.667 55.437 -2.769 RESID 112 (A): CB 16.420 16.420 18.311 -1.891 RESID 112 (A): H 8.620 8.620 7.749 0.871 RESID 113 (I): N 118.663 118.663 118.747 -0.084 RESID 113 (I): HA 3.326 3.326 3.897 -0.571 RESID 113 (I): C 175.477 175.477 178.114 -2.637 RESID 113 (I): CA 64.221 64.221 63.456 0.765 RESID 113 (I): CB 35.664 35.664 36.826 -1.162 RESID 113 (I): H 8.640 8.640 7.734 0.906 RESID 114 (F): N 121.946 121.946 120.431 1.515 RESID 114 (F): HA 4.550 4.550 4.065 0.485 RESID 114 (F): C 175.372 175.372 177.782 -2.410 RESID 114 (F): CA 59.451 59.451 62.146 -2.695 RESID 114 (F): CB 37.723 37.723 38.781 -1.058 RESID 114 (F): H 7.777 7.777 8.595 -0.818 RESID 115 (H): N 118.270 118.270 120.235 -1.965 RESID 115 (H): HA 3.920 3.920 3.912 0.008 RESID 115 (H): C 174.328 174.328 176.818 -2.490 RESID 115 (H): CA 57.425 57.425 60.029 -2.604 RESID 115 (H): CB 30.010 30.010 30.264 -0.254 RESID 115 (H): H 8.276 8.276 8.069 0.207 RESID 116 (F): N 109.884 109.884 114.862 -4.978 RESID 116 (F): HA 4.440 4.440 4.464 -0.024 RESID 116 (F): C 174.850 174.850 176.759 -1.909 RESID 116 (F): CA 57.199 57.199 59.405 -2.206 RESID 116 (F): CB 34.997 34.997 38.415 -3.418 RESID 116 (F): H 8.614 8.614 8.165 0.449 RESID 117 (T): N 116.995 116.995 113.542 3.453 RESID 117 (T): HA 4.309 4.309 4.015 0.294 RESID 117 (T): CA 64.224 64.224 65.319 -1.095 RESID 117 (T): CB 65.341 65.341 68.953 -3.611 RESID 117 (T): H 7.623 7.623 7.679 -0.056 RESID 118 (G): N 106.807 106.807 107.555 -0.748 RESID 118 (G): C 167.625 167.625 172.066 -4.441 RESID 118 (G): CA 41.569 41.569 44.756 -3.187 RESID 118 (G): H 6.897 6.897 8.323 -1.426 RESID 119 (P): HA 4.668 4.668 4.803 -0.135 RESID 119 (P): C 174.690 174.690 176.561 -1.871 RESID 119 (P): CA 60.373 60.373 62.301 -1.928 RESID 119 (P): CB 32.051 32.051 33.067 -1.016 RESID 120 (V): N 122.263 122.263 126.870 -4.607 RESID 120 (V): HA 3.025 3.025 3.379 -0.354 RESID 120 (V): C 174.670 174.670 177.450 -2.780 RESID 120 (V): CA 64.901 64.901 65.074 -0.173 RESID 120 (V): CB 28.422 28.422 31.938 -3.516 RESID 120 (V): H 9.418 9.418 8.589 0.829 RESID 121 (S): N 113.164 113.164 114.505 -1.341 RESID 121 (S): HA 3.815 3.815 4.057 -0.242 RESID 121 (S): CA 58.791 58.791 61.437 -2.646 RESID 121 (S): CB 58.548 58.548 62.417 -3.869 RESID 121 (S): H 8.380 8.380 8.217 0.163 RESID 122 (Y): N 124.525 124.525 121.358 3.167 RESID 122 (Y): HA 4.177 4.177 4.117 0.060 RESID 122 (Y): C 173.262 173.262 176.972 -3.710 RESID 122 (Y): CA 56.524 56.524 60.989 -4.465 RESID 122 (Y): CB 36.811 36.811 38.134 -1.323 RESID 122 (Y): H 6.441 6.441 7.612 -1.171 RESID 123 (L): N 117.017 117.017 118.997 -1.980 RESID 123 (L): HA 3.506 3.506 3.545 -0.039 RESID 123 (L): C 176.772 176.772 178.668 -1.896 RESID 123 (L): CA 54.702 54.702 57.659 -2.957 RESID 123 (L): CB 37.952 37.952 41.112 -3.160 RESID 123 (L): H 7.416 7.416 7.262 0.154 RESID 124 (I): N 117.820 117.820 119.307 -1.487 RESID 124 (I): HA 3.502 3.502 3.467 0.035 RESID 124 (I): C 175.957 175.957 178.273 -2.316 RESID 124 (I): CA 62.871 62.871 65.069 -2.198 RESID 124 (I): CB 35.225 35.225 37.200 -1.975 RESID 124 (I): H 8.440 8.440 7.861 0.579 RESID 125 (R): N 120.740 120.740 118.850 1.890 RESID 125 (R): HA 4.103 4.103 3.971 0.132 RESID 125 (R): C 176.813 176.813 178.996 -2.183 RESID 125 (R): CA 56.973 56.973 58.517 -1.544 RESID 125 (R): CB 27.288 27.288 29.473 -2.185 RESID 125 (R): H 7.086 7.086 7.644 -0.558 RESID 126 (I): N 122.126 122.126 121.038 1.088 RESID 126 (I): HA 3.413 3.413 3.390 0.023 RESID 126 (I): C 171.718 171.718 177.724 -6.006 RESID 126 (I): CA 59.917 59.917 63.536 -3.619 RESID 126 (I): CB 33.627 33.627 37.038 -3.411 RESID 126 (I): H 7.811 7.811 7.800 0.011 RESID 127 (R): N 119.063 119.063 120.242 -1.179 RESID 127 (R): HA 3.913 3.913 3.927 -0.014 RESID 127 (R): C 177.001 177.001 178.609 -1.608 RESID 127 (R): CA 57.659 57.659 59.458 -1.799 RESID 127 (R): CB 27.521 27.521 29.837 -2.316 RESID 127 (R): H 8.807 8.807 8.380 0.427 RESID 128 (A): N 122.268 122.268 120.407 1.861 RESID 128 (A): HA 4.182 4.182 4.160 0.022 RESID 128 (A): C 177.502 177.502 179.515 -2.013 RESID 128 (A): CA 52.443 52.443 54.797 -2.354 RESID 128 (A): CB 15.059 15.059 18.160 -3.101 RESID 128 (A): H 7.987 7.987 7.828 0.159 RESID 129 (A): N 121.273 121.273 122.217 -0.944 RESID 129 (A): HA 4.265 4.265 4.072 0.193 RESID 129 (A): C 178.735 178.735 179.899 -1.164 RESID 129 (A): CA 52.226 52.226 55.093 -2.867 RESID 129 (A): CB 15.512 15.512 18.399 -2.887 RESID 129 (A): H 7.528 7.528 7.721 -0.193 RESID 130 (L): N 118.557 118.557 118.498 0.059 RESID 130 (L): HA 4.205 4.205 3.979 0.226 RESID 130 (L): C 177.106 177.106 179.605 -2.499 RESID 130 (L): CA 54.709 54.709 58.261 -3.552 RESID 130 (L): CB 38.618 38.618 41.655 -3.037 RESID 130 (L): H 8.388 8.388 8.521 -0.133 RESID 131 (K): N 121.673 121.673 120.168 1.505 RESID 131 (K): HA 4.271 4.271 4.224 0.047 RESID 131 (K): C 177.440 177.440 179.213 -1.773 RESID 131 (K): CA 56.753 56.753 59.050 -2.297 RESID 131 (K): CB 29.557 29.557 32.057 -2.500 RESID 131 (K): H 8.325 8.325 7.872 0.453 RESID 132 (K): N 117.933 117.933 118.312 -0.379 RESID 132 (K): HA 4.158 4.158 4.153 0.005 RESID 132 (K): C 174.642 174.642 178.096 -3.454 RESID 132 (K): CA 56.065 56.065 58.199 -2.134 RESID 132 (K): CB 29.557 29.557 31.936 -2.379 RESID 132 (K): H 7.342 7.342 7.894 -0.552 RESID 133 (K): N 116.405 116.405 116.224 0.181 RESID 133 (K): HA 4.417 4.417 4.383 0.034 RESID 133 (K): C 171.781 171.781 175.978 -4.197 RESID 133 (K): CA 52.443 52.443 55.797 -3.354 RESID 133 (K): CB 30.465 30.465 31.568 -1.103 RESID 133 (K): H 7.373 7.373 7.737 -0.364 RESID 134 (N): N 112.355 112.355 115.830 -3.475 RESID 134 (N): HA 4.339 4.339 4.361 -0.022 RESID 134 (N): C 171.133 171.133 173.208 -2.075 RESID 134 (N): CA 51.993 51.993 54.032 -2.039 RESID 134 (N): CB 34.091 34.091 36.973 -2.882 RESID 134 (N): H 7.969 7.969 7.769 0.200 RESID 135 (Y): N 114.995 114.995 117.748 -2.753 RESID 135 (Y): HA 5.705 5.705 5.425 0.280 RESID 135 (Y): C 173.556 173.556 174.257 -0.701 RESID 135 (Y): CA 53.351 53.351 56.626 -3.275 RESID 135 (Y): CB 39.756 39.756 43.273 -3.517 RESID 135 (Y): H 7.748 7.748 8.523 -0.775 RESID 136 (K): N 121.899 121.899 123.337 -1.438 RESID 136 (K): HA 4.636 4.636 4.811 -0.175 RESID 136 (K): C 170.632 170.632 174.376 -3.744 RESID 136 (K): CA 52.452 52.452 54.751 -2.299 RESID 136 (K): CB 33.182 33.182 36.278 -3.096 RESID 136 (K): H 9.319 9.319 8.989 0.330 RESID 137 (L): N 126.698 126.698 127.542 -0.844 RESID 137 (L): HA 5.372 5.372 4.640 0.732 RESID 137 (L): C 172.679 172.679 175.199 -2.520 RESID 137 (L): CA 50.631 50.631 54.861 -4.229 RESID 137 (L): CB 44.069 44.069 43.836 0.233 RESID 137 (L): H 8.856 8.856 8.683 0.173 RESID 138 (N): N 125.299 125.299 120.971 4.328 RESID 138 (N): HA 4.750 4.750 5.037 -0.287 RESID 138 (N): C 172.198 172.198 175.076 -2.878 RESID 138 (N): CA 49.727 49.727 52.769 -3.042 RESID 138 (N): CB 35.446 35.446 42.419 -6.973 RESID 138 (N): H 8.856 8.856 8.404 0.452 RESID 139 (Q): N 116.462 116.462 119.467 -3.005 RESID 139 (Q): HA 3.538 3.538 4.261 -0.723 RESID 139 (Q): C 171.363 171.363 174.190 -2.827 RESID 139 (Q): CA 54.480 54.480 57.044 -2.564 RESID 139 (Q): CB 23.668 23.668 28.380 -4.712 RESID 139 (Q): H 9.317 9.317 8.862 0.455 RESID 140 (Y): N 120.138 120.138 113.056 7.082 RESID 140 (Y): HA 4.507 4.507 4.672 -0.165 RESID 140 (Y): CA 54.480 54.480 57.496 -3.016 RESID 140 (Y): CB 35.452 35.452 39.997 -4.545 RESID 140 (Y): H 8.590 8.590 7.613 0.977 RESID 141 (G): N 105.529 105.529 105.225 0.304 RESID 141 (G): C 165.370 165.370 171.954 -6.584 RESID 141 (G): CA 41.566 41.566 45.387 -3.821 RESID 141 (G): H 7.236 7.236 7.715 -0.479 RESID 142 (L): N 119.237 119.237 119.754 -0.517 RESID 142 (L): HA 4.947 4.947 5.266 -0.319 RESID 142 (L): C 169.860 169.860 175.230 -5.370 RESID 142 (L): CA 50.180 50.180 53.072 -2.892 RESID 142 (L): CB 42.700 42.700 46.150 -3.450 RESID 142 (L): H 7.516 7.516 8.696 -1.180 RESID 143 (F): N 122.506 122.506 120.311 2.195 RESID 143 (F): HA 5.096 5.096 5.188 -0.092 RESID 143 (F): C 172.470 172.470 174.490 -2.020 RESID 143 (F): CA 53.571 53.571 56.913 -3.341 RESID 143 (F): CB 40.430 40.430 42.232 -1.802 RESID 143 (F): H 9.403 9.403 9.077 0.326 RESID 144 (K): N 122.899 122.899 125.579 -2.680 RESID 144 (K): HA 4.683 4.683 4.424 0.259 RESID 144 (K): C 174.224 174.224 176.982 -2.758 RESID 144 (K): CA 52.670 52.670 54.785 -2.115 RESID 144 (K): CB 31.598 31.598 32.932 -1.334 RESID 144 (K): H 8.931 8.931 9.270 -0.339 RESID 145 (N): N 126.562 126.562 126.358 0.204 RESID 145 (N): HA 4.250 4.250 4.307 -0.057 RESID 145 (N): CA 53.223 53.223 54.178 -0.955 RESID 145 (N): CB 34.577 34.577 37.512 -2.935 RESID 145 (N): H 9.225 9.225 8.761 0.464 RESID 146 (Q): N 112.109 112.109 110.850 1.259 RESID 146 (Q): HA 3.990 3.990 4.016 -0.026 RESID 146 (Q): CA 54.316 54.316 57.628 -3.312 RESID 146 (Q): CB 25.019 25.019 27.962 -2.943 RESID 146 (Q): H 8.869 8.869 8.807 0.062 RESID 147 (T): N 116.974 116.974 117.933 -0.959 RESID 147 (T): HA 4.560 4.560 4.421 0.139 RESID 147 (T): C 170.444 170.444 173.453 -3.009 RESID 147 (T): CA 59.235 59.235 62.133 -2.898 RESID 147 (T): CB 68.081 68.081 69.686 -1.605 RESID 147 (T): H 8.018 8.018 7.806 0.212 RESID 148 (L): N 130.060 130.060 130.529 -0.469 RESID 148 (L): HA 3.652 3.652 4.136 -0.484 RESID 148 (L): C 173.952 173.952 175.601 -1.649 RESID 148 (L): CA 53.120 53.120 55.111 -1.991 RESID 148 (L): CB 39.982 39.982 42.511 -2.529 RESID 148 (L): H 8.717 8.717 8.752 -0.035 RESID 149 (V): N 130.244 130.244 127.970 2.274 RESID 149 (V): HA 4.222 4.222 4.587 -0.364 RESID 149 (V): C 172.094 172.094 173.851 -1.757 RESID 149 (V): CA 56.970 56.970 58.961 -1.991 RESID 149 (V): CB 29.780 29.780 35.019 -5.239 RESID 149 (V): H 9.015 9.015 8.876 0.139 RESID 150 (P): HA 4.534 4.534 4.471 0.063 RESID 150 (P): C 173.323 173.323 175.728 -2.405 RESID 150 (P): CA 59.697 59.697 62.229 -2.532 RESID 150 (P): CB 27.064 27.064 32.409 -5.345 RESID 151 (L): N 123.695 123.695 116.110 7.585 RESID 151 (L): HA 4.395 4.395 4.748 -0.353 RESID 151 (L): C 174.892 174.892 176.884 -1.992 RESID 151 (L): CA 51.545 51.545 53.428 -1.883 RESID 151 (L): CB 42.476 42.476 41.426 1.050 RESID 151 (L): H 7.941 7.941 8.152 -0.211 RESID 152 (K): N 126.881 126.881 122.744 4.137 RESID 152 (K): HA 4.505 4.505 4.430 0.075 RESID 152 (K): C 172.261 172.261 175.289 -3.028 RESID 152 (K): CA 52.335 52.335 56.227 -3.892 RESID 152 (K): CB 27.594 27.594 32.158 -4.564 RESID 152 (K): H 9.306 9.306 8.704 0.602 RESID 153 (I): N 114.198 114.198 115.655 -1.457 RESID 153 (I): HA 4.584 4.584 4.405 0.179 RESID 153 (I): C 173.075 173.075 173.705 -0.630 RESID 153 (I): CA 56.304 56.304 59.426 -3.122 RESID 153 (I): CB 39.979 39.979 40.721 -0.742 RESID 153 (I): H 7.154 7.154 7.541 -0.387 RESID 154 (T): N 111.055 111.055 112.899 -1.844 RESID 154 (T): HA 4.539 4.539 4.483 0.056 RESID 154 (T): CA 59.704 59.704 61.481 -1.777 RESID 154 (T): CB 68.529 68.529 69.939 -1.410 RESID 154 (T): H 9.370 9.370 8.313 1.057 RESID 155 (T): N 111.163 111.163 116.567 -5.404 RESID 155 (T): HA 4.899 4.899 4.638 0.261 RESID 155 (T): C 172.081 172.081 175.176 -3.095 RESID 155 (T): CA 56.519 56.519 61.086 -4.567 RESID 155 (T): CB 70.667 70.667 71.043 -0.376 RESID 155 (T): H 7.692 7.692 7.648 0.044 RESID 156 (E): N 123.371 123.371 123.918 -0.547 RESID 156 (E): HA 3.758 3.758 4.039 -0.281 RESID 156 (E): CA 56.758 56.758 61.429 -4.671 RESID 156 (E): CB 26.873 26.873 29.060 -2.187 RESID 156 (E): H 9.411 9.411 9.042 0.369 RESID 157 (K): N 119.344 119.344 118.175 1.169 RESID 157 (K): HA 3.791 3.791 3.735 0.056 RESID 157 (K): C 175.957 175.957 178.964 -3.007 RESID 157 (K): CA 57.879 57.879 59.645 -1.766 RESID 157 (K): CB 29.768 29.768 31.645 -1.877 RESID 157 (K): H 8.238 8.238 8.201 0.037 RESID 158 (E): N 117.820 117.820 119.420 -1.600 RESID 158 (E): HA 3.849 3.849 4.045 -0.196 RESID 158 (E): C 176.131 176.131 178.860 -2.729 RESID 158 (E): CA 56.296 56.296 59.447 -3.151 RESID 158 (E): CB 27.519 27.519 28.812 -1.293 RESID 158 (E): H 7.581 7.581 8.287 -0.706 RESID 159 (L): N 120.044 120.044 121.373 -1.329 RESID 159 (L): HA 3.637 3.637 4.031 -0.394 RESID 159 (L): C 173.681 173.681 178.496 -4.815 RESID 159 (L): CA 55.843 55.843 58.297 -2.454 RESID 159 (L): CB 38.381 38.381 41.816 -3.435 RESID 159 (L): H 7.576 7.576 8.128 -0.552 RESID 160 (I): N 117.708 117.708 116.594 1.114 RESID 160 (I): HA 3.182 3.182 3.600 -0.418 RESID 160 (I): C 174.328 174.328 177.874 -3.546 RESID 160 (I): CA 62.868 62.868 65.292 -2.424 RESID 160 (I): CB 35.893 35.893 37.243 -1.351 RESID 160 (I): H 7.823 7.823 8.418 -0.595 RESID 161 (K): N 117.822 117.822 120.685 -2.863 RESID 161 (K): HA 4.214 4.214 4.003 0.211 RESID 161 (K): C 178.212 178.212 179.132 -0.920 RESID 161 (K): CA 56.516 56.516 59.634 -3.118 RESID 161 (K): CB 29.333 29.333 32.248 -2.915 RESID 161 (K): H 7.435 7.435 8.333 -0.898 RESID 162 (E): N 121.391 121.391 119.473 1.918 RESID 162 (E): HA 3.960 3.960 4.065 -0.105 RESID 162 (E): C 175.978 175.978 178.183 -2.205 RESID 162 (E): CA 55.832 55.832 58.557 -2.725 RESID 162 (E): CB 26.156 26.156 29.413 -3.257 RESID 162 (E): H 8.255 8.255 7.819 0.436 RESID 163 (L): N 116.062 116.062 115.921 0.141 RESID 163 (L): HA 3.949 3.949 3.867 0.082 RESID 163 (L): CA 52.671 52.671 55.520 -2.849 RESID 163 (L): CB 39.530 39.530 42.617 -3.087 RESID 163 (L): H 7.833 7.833 7.931 -0.098 RESID 164 (G): N 104.226 104.226 104.884 -0.658 RESID 164 (G): C 171.697 171.697 173.641 -1.944 RESID 164 (G): CA 42.242 42.242 44.682 -2.440 RESID 164 (G): H 7.620 7.620 7.840 -0.220 RESID 165 (F): N 118.516 118.516 118.949 -0.433 RESID 165 (F): HA 4.862 4.862 4.946 -0.084 RESID 165 (F): C 171.843 171.843 174.613 -2.770 RESID 165 (F): CA 53.361 53.361 55.580 -2.219 RESID 165 (F): CB 38.621 38.621 42.326 -3.705 RESID 165 (F): H 7.333 7.333 8.203 -0.870 RESID 166 (T): N 116.657 116.657 112.584 4.073 RESID 166 (T): HA 4.138 4.138 4.424 -0.286 RESID 166 (T): C 171.739 171.739 173.943 -2.204 RESID 166 (T): CA 60.154 60.154 61.072 -0.918 RESID 166 (T): CB 67.148 67.148 70.400 -3.252 RESID 166 (T): H 8.514 8.514 8.509 0.005 RESID 167 (Y): N 127.611 127.611 123.174 4.437 RESID 167 (Y): HA 4.040 4.040 4.579 -0.539 RESID 167 (Y): CA 58.110 58.110 58.997 -0.887 RESID 167 (Y): CB 35.312 35.312 38.837 -3.525 RESID 167 (Y): H 8.995 8.995 8.608 0.387 RESID 168 (R): N 126.847 126.847 126.326 0.521 RESID 168 (R): HA 4.472 4.472 4.421 0.051 RESID 168 (R): C 172.971 172.971 173.673 -0.702 RESID 168 (R): CA 49.948 49.948 53.458 -3.510 RESID 168 (R): CB 30.236 30.236 32.459 -2.223 RESID 168 (R): H 7.205 7.205 8.264 -1.059 RESID 169 (I): N 120.147 120.147 118.531 1.616 RESID 169 (I): HA 4.126 4.126 4.399 -0.273 RESID 169 (I): C 172.031 172.031 175.784 -3.753 RESID 169 (I): CA 58.334 58.334 57.075 1.258 RESID 169 (I): CB 32.957 32.957 39.402 -6.445 RESID 169 (I): H 8.351 8.351 7.929 0.422 RESID 170 (P): HA 3.361 3.361 4.149 -0.788 RESID 170 (P): C 174.623 174.623 178.157 -3.534 RESID 170 (P): CA 64.454 64.454 64.653 -0.199 RESID 170 (P): CB 29.329 29.329 31.623 -2.294 RESID 171 (K): N 113.088 113.088 118.901 -5.813 RESID 171 (K): HA 4.295 4.295 4.092 0.203 RESID 171 (K): C 173.347 173.347 177.976 -4.629 RESID 171 (K): CA 55.167 55.167 58.821 -3.654 RESID 171 (K): CB 30.010 30.010 32.011 -2.002 RESID 171 (K): H 8.334 8.334 8.312 0.022 RESID 172 (K): N 116.602 116.602 117.269 -0.667 RESID 172 (K): HA 4.320 4.320 4.355 -0.035 RESID 172 (K): C 172.867 172.867 175.312 -2.445 RESID 172 (K): CA 51.763 51.763 54.684 -2.921 RESID 172 (K): CB 30.010 30.010 32.795 -2.785 RESID 172 (K): H 7.806 7.806 7.391 0.415 RESID 173 (R): N 121.494 121.494 118.429 3.065 RESID 173 (R): HA 3.404 3.404 3.829 -0.425 RESID 173 (R): C 170.089 170.089 175.008 -4.919 RESID 173 (R): CA 54.713 54.713 57.340 -2.627 RESID 173 (R): CB 26.837 26.837 29.334 -2.497 RESID 173 (R): H 6.852 6.852 7.453 -0.601 N HA C CA CB H RESID 3 (T): 1.394 0.043 -2.867 -1.581 -2.308 0.423 RESID 4 (L): -2.186 -0.108 -2.479 -2.474 -3.977 -0.384 RESID 5 (I): 0.200 -0.011 -2.228 -3.355 -2.022 -0.221 RESID 6 (Q): 0.044 0.015 -2.259 -3.063 -1.681 -0.200 RESID 7 (G): -1.196 ----- -4.223 -2.558 ----- -0.205 RESID 8 (K): -1.987 -0.350 -1.843 -1.064 -2.503 0.376 RESID 9 (K): 0.243 -0.119 -2.051 -2.763 -2.804 -0.034 RESID 10 (I): 4.316 -1.042 -2.676 -2.396 -3.369 -0.480 RESID 11 (V): -2.338 -0.274 -3.401 -1.771 -2.917 -0.564 RESID 12 (N): -1.865 -0.003 ----- -2.594 -2.497 -0.371 RESID 13 (H): 0.501 -0.061 -2.896 -2.939 -0.774 -0.143 RESID 14 (L): -3.592 -0.088 -3.238 -3.584 -2.315 -0.300 RESID 15 (R): -3.073 -0.263 -4.700 -1.224 -2.239 -0.802 RESID 16 (S): -6.197 0.324 -1.975 -5.856 -1.726 -0.750 RESID 17 (R): 3.067 0.047 0.696 -1.451 -1.282 0.211 RESID 18 (L): 1.193 0.461 -2.068 -2.447 -1.666 1.293 RESID 19 (A): 1.102 -0.057 -4.106 -3.001 -1.115 0.118 RESID 20 (F): -6.068 0.498 -3.308 -2.208 -2.321 -0.180 RESID 21 (E): 0.403 -0.020 -2.669 -2.116 -4.004 -1.180 RESID 22 (Y): -1.930 -0.212 -2.967 -2.619 -2.215 -0.461 RESID 23 (N): 0.105 -0.176 -2.446 -3.307 -3.080 -0.493 RESID 24 (G): 0.252 ----- -3.231 -2.302 ----- 0.030 RESID 25 (Q): -1.119 -0.006 -3.897 -3.094 -0.959 -0.327 RESID 26 (L): -1.289 -0.299 -3.315 -2.698 -3.417 -0.191 RESID 27 (I): 5.029 -0.341 -1.953 -1.308 -3.958 -0.098 RESID 28 (K): -1.684 -0.349 -2.023 -1.745 -2.484 -0.270 RESID 29 (I): 4.536 -0.398 -1.417 -2.101 -3.735 -0.568 RESID 30 (L): 8.086 -1.123 ----- -0.427 -4.316 0.862 RESID 31 (S): 3.146 -0.184 ----- -1.783 -2.873 -0.123 RESID 32 (K): -3.243 0.115 -3.809 -3.454 -3.517 -0.301 RESID 33 (N): 4.767 -0.042 -1.000 -4.066 -5.226 0.130 RESID 34 (I): -1.973 0.269 -1.726 -2.595 -1.781 -0.152 RESID 35 (V): -0.080 -0.008 -1.806 -2.855 -1.837 0.375 RESID 36 (A): -0.857 -0.228 -2.812 -1.583 -3.100 0.276 RESID 37 (V): -4.427 0.078 -2.210 -3.280 -4.537 -0.464 RESID 38 (G): -2.533 ----- -2.602 -2.180 ----- 0.241 RESID 39 (S): -1.085 0.155 ----- -3.982 -3.124 -0.537 RESID 40 (L): 1.147 -0.048 0.338 -0.893 -1.839 0.351 RESID 41 (R): 3.050 -0.189 -3.916 -2.111 -3.613 -0.776 RESID 42 (R): -5.827 -0.616 -5.421 -2.072 -3.146 -0.662 RESID 43 (E): -2.041 -0.375 -1.831 -2.998 -3.890 -0.184 RESID 44 (E): -0.121 -0.333 -4.996 -0.193 -4.693 -0.845 RESID 45 (K): -6.229 -0.359 -1.386 -0.676 -2.725 -0.660 RESID 46 (M): -2.459 0.087 -2.607 -5.234 -4.492 0.179 RESID 47 (L): 0.238 -0.253 -3.563 -3.749 -3.345 0.686 RESID 48 (N): 4.286 -0.154 -3.228 -1.842 -3.691 1.177 RESID 49 (D): 3.950 -0.730 ----- -3.442 -4.507 -0.018 RESID 50 (V): -3.184 -0.184 -5.115 -2.327 -2.270 -0.796 RESID 51 (D): -2.147 -0.073 ----- -3.002 -3.102 0.125 RESID 52 (L): 0.588 -0.112 -4.998 -3.691 -0.845 0.350 RESID 53 (L): -0.002 0.108 ----- -4.152 -0.029 0.158 RESID 54 (I): 2.062 0.009 -3.060 -3.868 -1.386 0.031 RESID 55 (I): -2.381 0.109 -2.030 -5.117 -5.073 0.236 RESID 56 (V): 2.920 -0.229 ----- -1.779 -3.106 0.336 RESID 57 (P): ----- -0.089 -2.292 -1.276 -2.184 ----- RESID 58 (E): -3.755 0.234 -2.722 -3.147 -2.666 -1.037 RESID 59 (K): 0.709 -0.054 -1.327 -2.596 -2.880 0.176 RESID 60 (K): -2.206 0.269 -4.042 -2.540 -1.967 0.778 RESID 61 (L): -2.806 0.488 -3.775 -4.645 -1.706 -0.358 RESID 62 (L): -0.189 -0.111 ----- -1.389 -2.783 -0.414 RESID 63 (K): -3.475 -0.211 -5.492 -3.068 -3.405 0.486 RESID 64 (H): -1.665 -0.042 -2.995 -3.488 -0.338 -0.023 RESID 65 (V): 2.521 -0.463 -2.809 -0.208 -3.426 -0.032 RESID 66 (L): -4.860 -0.032 -2.087 -2.150 -4.756 1.308 RESID 67 (P): ----- 0.216 -3.405 -2.167 -3.017 ----- RESID 68 (N): -3.083 0.292 ----- -3.876 -3.288 -1.045 RESID 69 (I): 0.376 -0.078 -2.457 -2.829 -4.898 -1.511 RESID 70 (R): -1.177 0.176 -1.907 -3.076 -4.123 -0.244 RESID 71 (I): -1.088 -0.134 -3.233 -2.253 -4.940 -0.961 RESID 72 (K): 0.249 -0.051 -2.346 -1.534 -1.629 0.320 RESID 73 (G): 0.549 ----- -2.748 -2.124 ----- 0.179 RESID 74 (L): 0.339 0.259 -2.282 -2.626 -3.268 -0.090 RESID 75 (S): 2.906 0.057 -3.019 -1.629 -2.811 0.445 RESID 76 (F): -2.863 -0.203 -3.591 -2.107 -2.061 0.068 RESID 77 (S): 0.134 -0.162 ----- -4.064 -2.986 0.069 RESID 78 (V): 0.983 -0.078 -2.123 -1.685 -3.003 0.248 RESID 79 (K): 0.893 -0.458 -0.691 -0.453 -7.020 0.226 RESID 80 (V): -4.383 -0.100 ----- -2.144 -2.855 -0.855 RESID 81 (C): -1.010 -0.062 -3.941 -1.075 -3.673 -0.013 RESID 82 (G): 3.610 ----- -5.704 -4.648 ----- -0.306 RESID 83 (E): -5.269 -0.390 -1.856 -0.396 -1.962 -0.404 RESID 84 (R): -4.509 0.203 -2.343 -4.401 -2.349 0.063 RESID 85 (K): -1.069 0.654 -3.325 -3.683 -1.344 -1.135 RESID 86 (C): 8.463 0.199 -4.369 -4.307 -2.625 0.837 RESID 87 (V): 2.074 0.270 -1.721 -2.518 -3.918 -0.227 RESID 88 (L): 2.119 0.025 -1.617 -3.243 -4.202 0.595 RESID 89 (F): -0.430 0.322 -1.287 -3.590 -5.332 0.123 RESID 90 (I): 2.233 -0.527 -3.478 -3.523 -3.570 -0.129 RESID 91 (E): -3.163 -0.123 -1.631 -3.068 -6.111 -1.339 RESID 92 (W): 3.676 -0.026 -3.105 -3.593 -2.390 0.819 RESID 93 (E): 3.653 -0.532 -2.745 -2.982 -4.089 -0.164 RESID 94 (K): -2.940 -0.210 -3.015 -2.078 -3.908 0.046 RESID 95 (K): 1.831 0.079 -2.861 -2.882 -2.573 0.368 RESID 96 (T): 1.703 0.236 -1.478 -1.645 -3.701 0.089 RESID 97 (Y): 0.520 -0.112 -4.119 -3.404 -2.526 -0.376 RESID 98 (Q): 2.556 -0.137 -4.134 -2.441 -3.120 -0.479 RESID 99 (L): 3.828 -0.145 -4.317 -3.111 -1.448 0.284 RESID 100 (D): 1.112 0.485 ----- -4.109 -2.538 0.243 RESID 101 (L): -0.873 0.087 -2.373 -3.598 -2.560 0.728 RESID 102 (F): -0.417 0.354 ----- -4.171 -2.827 0.236 RESID 103 (T): -9.027 0.829 -1.778 -5.647 -0.237 -0.922 RESID 104 (A): -6.493 -0.191 -2.074 -2.615 -1.597 -0.367 RESID 105 (L): 1.086 -0.324 -6.918 -2.516 -3.969 -0.003 RESID 106 (A): 0.606 -0.196 -0.710 -1.234 -2.933 -0.311 RESID 107 (E): 1.767 0.201 -1.461 -1.248 -2.630 1.066 RESID 108 (E): -3.623 0.182 ----- -2.387 -1.339 -0.144 RESID 109 (K): -2.722 -0.359 -6.287 -1.388 -2.513 0.228 RESID 110 (P): ----- -0.557 -4.901 -1.631 -3.771 ----- RESID 111 (Y): -4.375 -0.404 -1.402 -3.570 -3.307 -2.001 RESID 112 (A): 2.184 -0.227 -3.641 -2.769 -1.891 0.871 RESID 113 (I): -0.084 -0.571 -2.637 0.765 -1.162 0.906 RESID 114 (F): 1.515 0.485 -2.410 -2.695 -1.058 -0.818 RESID 115 (H): -1.965 0.008 -2.490 -2.604 -0.254 0.207 RESID 116 (F): -4.978 -0.024 -1.909 -2.206 -3.418 0.449 RESID 117 (T): 3.453 0.294 ----- -1.095 -3.611 -0.056 RESID 118 (G): -0.748 ----- -4.441 -3.187 ----- -1.426 RESID 119 (P): ----- -0.135 -1.871 -1.928 -1.016 ----- RESID 120 (V): -4.607 -0.354 -2.780 -0.173 -3.516 0.829 RESID 121 (S): -1.341 -0.242 ----- -2.646 -3.869 0.163 RESID 122 (Y): 3.167 0.060 -3.710 -4.465 -1.323 -1.171 RESID 123 (L): -1.980 -0.039 -1.896 -2.957 -3.160 0.154 RESID 124 (I): -1.487 0.035 -2.316 -2.198 -1.975 0.579 RESID 125 (R): 1.890 0.132 -2.183 -1.544 -2.185 -0.558 RESID 126 (I): 1.088 0.023 -6.006 -3.619 -3.411 0.011 RESID 127 (R): -1.179 -0.014 -1.608 -1.799 -2.316 0.427 RESID 128 (A): 1.861 0.022 -2.013 -2.354 -3.101 0.159 RESID 129 (A): -0.944 0.193 -1.164 -2.867 -2.887 -0.193 RESID 130 (L): 0.059 0.226 -2.499 -3.552 -3.037 -0.133 RESID 131 (K): 1.505 0.047 -1.773 -2.297 -2.500 0.453 RESID 132 (K): -0.379 0.005 -3.454 -2.134 -2.379 -0.552 RESID 133 (K): 0.181 0.034 -4.197 -3.354 -1.103 -0.364 RESID 134 (N): -3.475 -0.022 -2.075 -2.039 -2.882 0.200 RESID 135 (Y): -2.753 0.280 -0.701 -3.275 -3.517 -0.775 RESID 136 (K): -1.438 -0.175 -3.744 -2.299 -3.096 0.330 RESID 137 (L): -0.844 0.732 -2.520 -4.229 0.233 0.173 RESID 138 (N): 4.328 -0.287 -2.878 -3.042 -6.973 0.452 RESID 139 (Q): -3.005 -0.723 -2.827 -2.564 -4.712 0.455 RESID 140 (Y): 7.082 -0.165 ----- -3.016 -4.545 0.977 RESID 141 (G): 0.304 ----- -6.584 -3.821 ----- -0.479 RESID 142 (L): -0.517 -0.319 -5.370 -2.892 -3.450 -1.180 RESID 143 (F): 2.195 -0.092 -2.020 -3.341 -1.802 0.326 RESID 144 (K): -2.680 0.259 -2.758 -2.115 -1.334 -0.339 RESID 145 (N): 0.204 -0.057 ----- -0.955 -2.935 0.464 RESID 146 (Q): 1.259 -0.026 ----- -3.312 -2.943 0.062 RESID 147 (T): -0.959 0.139 -3.009 -2.898 -1.605 0.212 RESID 148 (L): -0.469 -0.484 -1.649 -1.991 -2.529 -0.035 RESID 149 (V): 2.274 -0.364 -1.757 -1.991 -5.239 0.139 RESID 150 (P): ----- 0.063 -2.405 -2.532 -5.345 ----- RESID 151 (L): 7.585 -0.353 -1.992 -1.883 1.050 -0.211 RESID 152 (K): 4.137 0.075 -3.028 -3.892 -4.564 0.602 RESID 153 (I): -1.457 0.179 -0.630 -3.122 -0.742 -0.387 RESID 154 (T): -1.844 0.056 ----- -1.777 -1.410 1.057 RESID 155 (T): -5.404 0.261 -3.095 -4.567 -0.376 0.044 RESID 156 (E): -0.547 -0.281 ----- -4.671 -2.187 0.369 RESID 157 (K): 1.169 0.056 -3.007 -1.766 -1.877 0.037 RESID 158 (E): -1.600 -0.196 -2.729 -3.151 -1.293 -0.706 RESID 159 (L): -1.329 -0.394 -4.815 -2.454 -3.435 -0.552 RESID 160 (I): 1.114 -0.418 -3.546 -2.424 -1.351 -0.595 RESID 161 (K): -2.863 0.211 -0.920 -3.118 -2.915 -0.898 RESID 162 (E): 1.918 -0.105 -2.205 -2.725 -3.257 0.436 RESID 163 (L): 0.141 0.082 ----- -2.849 -3.087 -0.098 RESID 164 (G): -0.658 ----- -1.944 -2.440 ----- -0.220 RESID 165 (F): -0.433 -0.084 -2.770 -2.219 -3.705 -0.870 RESID 166 (T): 4.073 -0.286 -2.204 -0.918 -3.252 0.005 RESID 167 (Y): 4.437 -0.539 ----- -0.887 -3.525 0.387 RESID 168 (R): 0.521 0.051 -0.702 -3.510 -2.223 -1.059 RESID 169 (I): 1.616 -0.273 -3.753 1.258 -6.445 0.422 RESID 170 (P): ----- -0.788 -3.534 -0.199 -2.294 ----- RESID 171 (K): -5.813 0.203 -4.629 -3.654 -2.002 0.022 RESID 172 (K): -0.667 -0.035 -2.445 -2.921 -2.785 0.415 RESID 173 (R): 3.065 -0.425 -4.919 -2.627 -2.497 -0.601 DATA CS_STAT_INFO N RMS: 2.990 ppm Count: 166 Average Difference: 0.193 +/- 2.993 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 180 Average Difference: 0.080 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 3.125 ppm Count: 148 Average Difference: 2.839 +/- 1.310 ppm DATA CS_STAT_INFO CA RMS: 2.831 ppm Count: 172 Average Difference: 2.589 +/- 1.148 ppm DATA CS_STAT_INFO CB RMS: 3.120 ppm Count: 164 Average Difference: 2.823 +/- 1.331 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 166 Average Difference: 0.067 +/- 0.579 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.190 121.190 118.920 2.270 RESID 2 (L): HA 4.872 4.872 4.859 0.013 RESID 2 (L): C 171.175 171.175 176.516 -5.341 RESID 2 (L): CA 51.936 51.936 54.531 -2.595 RESID 2 (L): CB 40.888 40.888 43.282 -2.394 RESID 2 (L): H 9.067 9.067 8.458 0.609 RESID 3 (T): N 112.138 112.138 112.632 -0.494 RESID 3 (T): HA 4.942 4.942 4.649 0.293 RESID 3 (T): C 172.982 172.982 175.572 -2.590 RESID 3 (T): CA 58.402 58.402 60.097 -1.695 RESID 3 (T): CB 68.621 68.621 71.336 -2.715 RESID 3 (T): H 8.542 8.542 7.801 0.741 RESID 4 (L): N 121.822 121.822 123.009 -1.187 RESID 4 (L): HA 3.981 3.981 4.112 -0.131 RESID 4 (L): C 175.540 175.540 178.040 -2.500 RESID 4 (L): CA 55.906 55.906 58.458 -2.552 RESID 4 (L): CB 37.757 37.757 41.940 -4.183 RESID 4 (L): H 7.674 7.674 8.006 -0.332 RESID 5 (I): N 114.871 114.871 117.221 -2.350 RESID 5 (I): HA 3.699 3.699 3.743 -0.044 RESID 5 (I): C 175.606 175.606 177.313 -1.707 RESID 5 (I): CA 61.459 61.459 63.148 -1.689 RESID 5 (I): CB 35.073 35.073 37.497 -2.424 RESID 5 (I): H 7.698 7.698 7.938 -0.240 RESID 6 (Q): N 121.263 121.263 120.381 0.882 RESID 6 (Q): HA 4.026 4.026 3.946 0.080 RESID 6 (Q): C 175.895 175.895 178.111 -2.216 RESID 6 (Q): CA 56.026 56.026 59.237 -3.211 RESID 6 (Q): CB 26.426 26.426 28.142 -1.716 RESID 6 (Q): H 7.724 7.724 7.732 -0.008 RESID 7 (G): N 106.718 106.718 107.140 -0.422 RESID 7 (G): C 172.052 172.052 176.079 -4.027 RESID 7 (G): CA 44.696 44.696 47.122 -2.426 RESID 7 (G): H 8.613 8.613 8.466 0.147 RESID 8 (K): N 120.263 120.263 122.243 -1.980 RESID 8 (K): HA 3.764 3.764 4.106 -0.342 RESID 8 (K): C 176.772 176.772 178.523 -1.751 RESID 8 (K): CA 57.835 57.835 58.652 -0.817 RESID 8 (K): CB 29.780 29.780 32.092 -2.312 RESID 8 (K): H 8.402 8.402 7.657 0.745 RESID 9 (K): N 120.310 120.310 120.016 0.294 RESID 9 (K): HA 4.004 4.004 4.087 -0.083 RESID 9 (K): C 177.064 177.064 178.953 -1.889 RESID 9 (K): CA 57.266 57.266 60.008 -2.742 RESID 9 (K): CB 29.788 29.788 32.563 -2.775 RESID 9 (K): H 7.853 7.853 7.963 -0.110 RESID 10 (I): N 121.456 121.456 117.364 4.092 RESID 10 (I): HA 2.761 2.761 3.806 -1.045 RESID 10 (I): C 175.080 175.080 177.636 -2.556 RESID 10 (I): CA 62.706 62.706 65.159 -2.453 RESID 10 (I): CB 34.328 34.328 37.767 -3.439 RESID 10 (I): H 7.932 7.932 8.493 -0.561 RESID 11 (V): N 119.577 119.577 121.584 -2.007 RESID 11 (V): HA 3.172 3.172 3.452 -0.280 RESID 11 (V): C 174.412 174.412 177.849 -3.437 RESID 11 (V): CA 65.427 65.427 67.483 -2.056 RESID 11 (V): CB 28.364 28.364 30.998 -2.634 RESID 11 (V): H 8.082 8.082 8.418 -0.336 RESID 12 (N): N 115.867 115.867 117.983 -2.116 RESID 12 (N): HA 4.289 4.289 4.296 -0.007 RESID 12 (N): CA 53.756 53.756 56.736 -2.980 RESID 12 (N): CB 35.670 35.670 38.437 -2.767 RESID 12 (N): H 7.879 7.879 8.253 -0.374 RESID 13 (H): N 119.426 119.426 119.479 -0.053 RESID 13 (H): HA 4.228 4.228 4.378 -0.150 RESID 13 (H): C 175.080 175.080 178.401 -3.321 RESID 13 (H): CA 56.816 56.816 59.684 -2.868 RESID 13 (H): CB 29.333 29.333 30.180 -0.847 RESID 13 (H): H 7.838 7.838 8.032 -0.194 RESID 14 (L): N 115.777 115.777 120.000 -4.223 RESID 14 (L): HA 3.794 3.794 3.880 -0.086 RESID 14 (L): C 176.396 176.396 179.279 -2.883 RESID 14 (L): CA 54.433 54.433 58.012 -3.579 RESID 14 (L): CB 39.472 39.472 41.764 -2.292 RESID 14 (L): H 8.381 8.381 8.725 -0.344 RESID 15 (R): N 115.213 115.213 118.509 -3.296 RESID 15 (R): HA 3.842 3.842 4.112 -0.270 RESID 15 (R): C 173.493 173.493 178.363 -4.870 RESID 15 (R): CA 57.495 57.495 58.341 -0.846 RESID 15 (R): CB 27.320 27.320 29.556 -2.236 RESID 15 (R): H 7.946 7.946 8.699 -0.753 RESID 16 (S): N 108.680 108.680 113.980 -5.300 RESID 16 (S): HA 4.808 4.808 4.332 0.476 RESID 16 (S): C 173.431 173.431 175.100 -1.669 RESID 16 (S): CA 54.776 54.776 60.380 -5.604 RESID 16 (S): CB 61.538 61.538 62.925 -1.387 RESID 16 (S): H 7.020 7.020 7.887 -0.867 RESID 17 (R): N 122.175 122.175 118.552 3.623 RESID 17 (R): HA 4.490 4.490 4.535 -0.045 RESID 17 (R): C 175.623 175.623 175.008 0.615 RESID 17 (R): CA 54.094 54.094 55.277 -1.183 RESID 17 (R): CB 30.153 30.153 31.141 -0.988 RESID 17 (R): H 7.806 7.806 7.488 0.318 RESID 18 (L): N 121.998 121.998 120.582 1.416 RESID 18 (L): HA 4.951 4.951 4.512 0.439 RESID 18 (L): C 173.577 173.577 175.200 -1.623 RESID 18 (L): CA 52.393 52.393 54.456 -2.063 RESID 18 (L): CB 41.783 41.783 44.139 -2.356 RESID 18 (L): H 8.806 8.806 7.471 1.335 RESID 19 (A): N 125.776 125.776 124.862 0.914 RESID 19 (A): HA 5.036 5.036 4.921 0.115 RESID 19 (A): C 171.092 171.092 175.291 -4.199 RESID 19 (A): CA 48.551 48.551 51.529 -2.978 RESID 19 (A): CB 21.215 21.215 22.168 -0.953 RESID 19 (A): H 8.684 8.684 8.651 0.033 RESID 20 (F): N 113.856 113.856 120.212 -6.356 RESID 20 (F): HA 5.479 5.479 4.937 0.542 RESID 20 (F): C 169.797 169.797 173.008 -3.211 RESID 20 (F): CA 53.416 53.416 55.819 -2.403 RESID 20 (F): CB 39.770 39.770 41.888 -2.118 RESID 20 (F): H 8.827 8.827 9.009 -0.182 RESID 21 (E): N 122.295 122.295 119.915 2.380 RESID 21 (E): HA 4.908 4.908 5.086 -0.178 RESID 21 (E): C 172.052 172.052 174.752 -2.700 RESID 21 (E): CA 52.621 52.621 55.266 -2.645 RESID 21 (E): CB 28.960 28.960 32.589 -3.629 RESID 21 (E): H 7.853 7.853 8.876 -1.023 RESID 22 (Y): N 125.594 125.594 125.154 0.440 RESID 22 (Y): HA 4.738 4.738 4.881 -0.143 RESID 22 (Y): C 172.070 172.070 175.133 -3.063 RESID 22 (Y): CA 53.301 53.301 56.072 -2.771 RESID 22 (Y): CB 38.353 38.353 40.753 -2.400 RESID 22 (Y): H 8.847 8.847 9.160 -0.313 RESID 23 (N): N 127.898 127.898 127.920 -0.022 RESID 23 (N): HA 4.039 4.039 4.166 -0.127 RESID 23 (N): C 172.679 172.679 174.945 -2.266 RESID 23 (N): CA 50.694 50.694 54.030 -3.336 RESID 23 (N): CB 34.179 34.179 37.203 -3.024 RESID 23 (N): H 8.991 8.991 9.415 -0.424 RESID 24 (G): N 103.320 103.320 103.543 -0.223 RESID 24 (G): C 170.925 170.925 174.215 -3.290 RESID 24 (G): CA 42.653 42.653 45.046 -2.393 RESID 24 (G): H 8.586 8.586 8.295 0.291 RESID 25 (Q): N 119.296 119.296 120.583 -1.287 RESID 25 (Q): HA 4.505 4.505 4.440 0.065 RESID 25 (Q): C 170.942 170.942 175.104 -4.162 RESID 25 (Q): CA 50.922 50.922 54.215 -3.293 RESID 25 (Q): CB 28.886 28.886 29.391 -0.505 RESID 25 (Q): H 7.625 7.625 8.060 -0.435 RESID 26 (L): N 124.194 124.194 125.362 -1.168 RESID 26 (L): HA 4.391 4.391 4.483 -0.092 RESID 26 (L): C 173.159 173.159 176.548 -3.389 RESID 26 (L): CA 51.717 51.717 54.789 -3.072 RESID 26 (L): CB 39.248 39.248 42.731 -3.483 RESID 26 (L): H 8.450 8.450 8.655 -0.205 RESID 27 (I): N 130.251 130.251 124.894 5.357 RESID 27 (I): HA 3.932 3.932 4.188 -0.256 RESID 27 (I): C 172.407 172.407 174.128 -1.721 RESID 27 (I): CA 57.041 57.041 58.916 -1.875 RESID 27 (I): CB 33.955 33.955 37.562 -3.607 RESID 27 (I): H 8.914 8.914 8.938 -0.024 RESID 28 (K): N 125.650 125.650 128.059 -2.409 RESID 28 (K): HA 4.057 4.057 4.272 -0.215 RESID 28 (K): C 173.952 173.952 175.979 -2.027 RESID 28 (K): CA 54.553 54.553 56.627 -2.074 RESID 28 (K): CB 30.004 30.004 33.171 -3.167 RESID 28 (K): H 8.231 8.231 8.506 -0.275 RESID 29 (I): N 125.802 125.802 123.278 2.524 RESID 29 (I): HA 4.176 4.176 4.502 -0.326 RESID 29 (I): C 173.075 173.075 173.917 -0.842 RESID 29 (I): CA 57.949 57.949 60.361 -2.412 RESID 29 (I): CB 35.222 35.222 39.224 -4.002 RESID 29 (I): H 8.082 8.082 8.783 -0.701 RESID 30 (L): N 128.750 128.750 124.570 4.180 RESID 30 (L): HA 4.259 4.259 5.203 -0.944 RESID 30 (L): CA 52.280 52.280 52.639 -0.359 RESID 30 (L): CB 39.323 39.323 45.201 -5.878 RESID 30 (L): H 8.980 8.980 8.185 0.795 RESID 31 (S): N 117.327 117.327 115.795 1.532 RESID 31 (S): HA 4.139 4.139 4.335 -0.196 RESID 31 (S): CA 58.966 58.966 61.053 -2.087 RESID 31 (S): CB 60.122 60.122 63.223 -3.101 RESID 31 (S): H 8.651 8.651 8.879 -0.228 RESID 32 (K): N 115.443 115.443 119.689 -4.246 RESID 32 (K): HA 4.219 4.219 4.149 0.070 RESID 32 (K): C 173.389 173.389 176.979 -3.590 RESID 32 (K): CA 55.003 55.003 58.299 -3.296 RESID 32 (K): CB 28.513 28.513 32.297 -3.784 RESID 32 (K): H 8.055 8.055 8.226 -0.171 RESID 33 (N): N 118.614 118.614 115.044 3.570 RESID 33 (N): HA 4.907 4.907 4.827 0.080 RESID 33 (N): C 173.322 173.322 174.344 -1.022 RESID 33 (N): CA 49.679 49.679 53.757 -4.078 RESID 33 (N): CB 36.117 36.117 40.378 -4.261 RESID 33 (N): H 7.952 7.952 7.852 0.100 RESID 34 (I): N 119.203 119.203 120.508 -1.305 RESID 34 (I): HA 4.789 4.789 4.681 0.108 RESID 34 (I): C 172.867 172.867 174.413 -1.546 RESID 34 (I): CA 58.169 58.169 60.920 -2.751 RESID 34 (I): CB 37.310 37.310 40.570 -3.260 RESID 34 (I): H 7.425 7.425 7.544 -0.119 RESID 35 (V): N 128.698 128.698 128.383 0.315 RESID 35 (V): HA 4.346 4.346 4.382 -0.036 RESID 35 (V): C 172.386 172.386 174.270 -1.884 RESID 35 (V): CA 57.727 57.727 60.130 -2.403 RESID 35 (V): CB 32.986 32.986 34.407 -1.421 RESID 35 (V): H 9.546 9.546 9.109 0.437 RESID 36 (A): N 129.945 129.945 131.045 -1.100 RESID 36 (A): HA 4.573 4.573 4.836 -0.263 RESID 36 (A): C 174.036 174.036 176.877 -2.841 RESID 36 (A): CA 50.355 50.355 51.623 -1.268 RESID 36 (A): CB 16.239 16.239 19.652 -3.413 RESID 36 (A): H 8.742 8.742 8.445 0.297 RESID 37 (V): N 116.124 116.124 119.432 -3.308 RESID 37 (V): HA 4.558 4.558 4.424 0.134 RESID 37 (V): C 172.240 172.240 173.965 -1.725 RESID 37 (V): CA 57.153 57.153 60.208 -3.055 RESID 37 (V): CB 30.302 30.302 34.740 -4.438 RESID 37 (V): H 8.395 8.395 8.912 -0.517 RESID 38 (G): N 108.362 108.362 109.340 -0.978 RESID 38 (G): C 171.906 171.906 174.387 -2.481 RESID 38 (G): CA 43.561 43.561 45.684 -2.123 RESID 38 (G): H 8.191 8.191 8.003 0.188 RESID 39 (S): N 116.236 116.236 117.836 -1.600 RESID 39 (S): HA 4.274 4.274 4.163 0.111 RESID 39 (S): CA 58.288 58.288 61.394 -3.106 RESID 39 (S): CB 60.047 60.047 63.053 -3.006 RESID 39 (S): H 8.284 8.284 8.663 -0.379 RESID 40 (L): N 122.630 122.630 121.521 1.109 RESID 40 (L): HA 4.074 4.074 4.090 -0.016 RESID 40 (L): C 178.212 178.212 177.733 0.479 RESID 40 (L): CA 56.705 56.705 57.814 -1.109 RESID 40 (L): CB 39.994 39.994 41.859 -1.865 RESID 40 (L): H 8.456 8.456 8.138 0.318 RESID 41 (R): N 121.383 121.383 118.205 3.178 RESID 41 (R): HA 3.951 3.951 4.118 -0.167 RESID 41 (R): C 174.245 174.245 177.762 -3.517 RESID 41 (R): CA 56.250 56.250 58.331 -2.081 RESID 41 (R): CB 26.649 26.649 30.215 -3.566 RESID 41 (R): H 6.917 6.917 7.591 -0.674 RESID 42 (R): N 112.879 112.879 118.269 -5.390 RESID 42 (R): HA 3.627 3.627 4.162 -0.535 RESID 42 (R): C 170.006 170.006 175.626 -5.620 RESID 42 (R): CA 54.777 54.777 57.070 -2.293 RESID 42 (R): CB 27.544 27.544 30.906 -3.362 RESID 42 (R): H 6.954 6.954 7.621 -0.667 RESID 43 (E): N 112.553 112.553 114.461 -1.908 RESID 43 (E): HA 3.642 3.642 3.995 -0.353 RESID 43 (E): C 173.159 173.159 174.751 -1.592 RESID 43 (E): CA 54.323 54.323 57.148 -2.825 RESID 43 (E): CB 23.369 23.369 27.329 -3.960 RESID 43 (E): H 7.721 7.721 7.863 -0.142 RESID 44 (E): N 119.124 119.124 119.325 -0.201 RESID 44 (E): HA 4.121 4.121 4.406 -0.285 RESID 44 (E): C 172.115 172.115 177.124 -5.009 RESID 44 (E): CA 54.889 54.889 55.135 -0.246 RESID 44 (E): CB 26.202 26.202 31.118 -4.916 RESID 44 (E): H 7.264 7.264 7.879 -0.615 RESID 45 (K): N 115.473 115.473 120.790 -5.317 RESID 45 (K): HA 3.839 3.839 4.382 -0.543 RESID 45 (K): C 174.871 174.871 176.809 -1.938 RESID 45 (K): CA 57.154 57.154 58.289 -1.135 RESID 45 (K): CB 30.451 30.451 33.350 -2.899 RESID 45 (K): H 7.949 7.949 8.594 -0.645 RESID 46 (M): N 115.233 115.233 117.521 -2.288 RESID 46 (M): HA 5.105 5.105 4.859 0.246 RESID 46 (M): C 171.363 171.363 174.547 -3.184 RESID 46 (M): CA 49.675 49.675 54.730 -5.055 RESID 46 (M): CB 31.569 31.569 35.978 -4.409 RESID 46 (M): H 7.650 7.650 7.563 0.087 RESID 47 (L): N 120.733 120.733 125.033 -4.300 RESID 47 (L): HA 4.759 4.759 4.737 0.022 RESID 47 (L): C 171.364 171.364 175.030 -3.666 RESID 47 (L): CA 49.498 49.498 53.574 -4.076 RESID 47 (L): CB 41.335 41.335 45.765 -4.430 RESID 47 (L): H 9.479 9.479 8.894 0.585 RESID 48 (N): N 123.092 123.092 117.931 5.161 RESID 48 (N): HA 4.530 4.530 4.692 -0.162 RESID 48 (N): C 171.112 171.112 173.594 -2.482 RESID 48 (N): CA 53.078 53.078 54.306 -1.228 RESID 48 (N): CB 35.744 35.744 40.196 -4.452 RESID 48 (N): H 10.097 10.097 8.852 1.245 RESID 49 (D): N 119.467 119.467 116.480 2.987 RESID 49 (D): HA 4.250 4.250 5.050 -0.800 RESID 49 (D): CA 48.890 48.890 52.349 -3.459 RESID 49 (D): CB 38.801 38.801 43.203 -4.402 RESID 49 (D): H 7.760 7.760 7.713 0.047 RESID 50 (V): N 117.395 117.395 121.417 -4.022 RESID 50 (V): HA 4.072 4.072 4.250 -0.178 RESID 50 (V): C 170.089 170.089 174.823 -4.734 RESID 50 (V): CA 59.990 59.990 61.372 -1.382 RESID 50 (V): CB 30.451 30.451 32.922 -2.471 RESID 50 (V): H 7.772 7.772 8.483 -0.711 RESID 51 (D): N 126.344 126.344 127.986 -1.642 RESID 51 (D): HA 5.450 5.450 5.240 0.210 RESID 51 (D): CA 50.585 50.585 53.889 -3.304 RESID 51 (D): CB 40.739 40.739 43.507 -2.768 RESID 51 (D): H 8.604 8.604 8.348 0.256 RESID 52 (L): N 123.955 123.955 122.051 1.904 RESID 52 (L): HA 4.793 4.793 5.101 -0.308 RESID 52 (L): C 170.298 170.298 175.023 -4.725 RESID 52 (L): CA 50.698 50.698 54.646 -3.948 RESID 52 (L): CB 43.572 43.572 45.362 -1.790 RESID 52 (L): H 9.454 9.454 8.884 0.570 RESID 53 (L): N 125.210 125.210 120.222 4.988 RESID 53 (L): HA 4.799 4.799 5.326 -0.527 RESID 53 (L): CA 50.591 50.591 53.498 -2.907 RESID 53 (L): CB 42.901 42.901 43.793 -0.892 RESID 53 (L): H 9.083 9.083 8.982 0.101 RESID 54 (I): N 127.066 127.066 121.619 5.447 RESID 54 (I): HA 4.813 4.813 4.864 -0.051 RESID 54 (I): C 172.261 172.261 175.476 -3.215 RESID 54 (I): CA 56.475 56.475 60.310 -3.836 RESID 54 (I): CB 37.012 37.012 38.374 -1.362 RESID 54 (I): H 9.297 9.297 9.221 0.076 RESID 55 (I): N 127.251 127.251 129.622 -2.371 RESID 55 (I): HA 4.679 4.679 4.593 0.086 RESID 55 (I): C 172.867 172.867 175.016 -2.149 RESID 55 (I): CA 55.457 55.457 60.758 -5.301 RESID 55 (I): CB 32.864 32.864 37.842 -4.978 RESID 55 (I): H 9.243 9.243 8.863 0.380 RESID 56 (V): N 129.261 129.261 126.436 2.825 RESID 56 (V): HA 4.294 4.294 4.463 -0.169 RESID 56 (V): CA 56.583 56.583 58.407 -1.824 RESID 56 (V): CB 30.675 30.675 32.882 -2.207 RESID 56 (V): H 9.175 9.175 8.917 0.258 RESID 57 (P): HA 4.345 4.345 4.477 -0.132 RESID 57 (P): C 173.728 173.728 176.146 -2.418 RESID 57 (P): CA 62.249 62.249 63.504 -1.255 RESID 57 (P): CB 30.015 30.015 32.239 -2.224 RESID 58 (E): N 113.921 113.921 117.170 -3.249 RESID 58 (E): HA 4.729 4.729 4.485 0.244 RESID 58 (E): C 173.180 173.180 176.197 -3.017 RESID 58 (E): CA 51.987 51.987 55.063 -3.076 RESID 58 (E): CB 29.787 29.787 32.727 -2.940 RESID 58 (E): H 6.736 6.736 7.880 -1.144 RESID 59 (K): N 126.244 126.244 123.932 2.312 RESID 59 (K): HA 3.840 3.840 3.930 -0.090 RESID 59 (K): C 176.304 176.304 178.245 -1.941 RESID 59 (K): CA 57.420 57.420 60.302 -2.882 RESID 59 (K): CB 29.558 29.558 32.434 -2.877 RESID 59 (K): H 8.921 8.921 8.780 0.141 RESID 60 (K): N 117.478 117.478 119.904 -2.426 RESID 60 (K): HA 4.180 4.180 3.955 0.225 RESID 60 (K): C 174.224 174.224 177.979 -3.755 RESID 60 (K): CA 55.838 55.838 59.232 -3.394 RESID 60 (K): CB 28.886 28.886 31.525 -2.639 RESID 60 (K): H 8.956 8.956 7.997 0.959 RESID 61 (L): N 115.179 115.179 117.694 -2.515 RESID 61 (L): HA 4.181 4.181 3.428 0.753 RESID 61 (L): C 175.686 175.686 178.900 -3.214 RESID 61 (L): CA 52.429 52.429 56.998 -4.569 RESID 61 (L): CB 39.397 39.397 41.185 -1.788 RESID 61 (L): H 7.313 7.313 7.620 -0.307 RESID 62 (L): N 119.327 119.327 119.014 0.313 RESID 62 (L): HA 3.760 3.760 3.879 -0.119 RESID 62 (L): CA 56.715 56.715 58.018 -1.303 RESID 62 (L): CB 39.077 39.077 41.871 -2.794 RESID 62 (L): H 7.326 7.326 7.703 -0.377 RESID 63 (K): N 114.038 114.038 118.403 -4.365 RESID 63 (K): HA 3.924 3.924 4.028 -0.104 RESID 63 (K): C 172.679 172.679 179.089 -6.410 RESID 63 (K): CA 55.159 55.159 58.740 -3.581 RESID 63 (K): CB 28.886 28.886 32.225 -3.339 RESID 63 (K): H 8.123 8.123 7.704 0.419 RESID 64 (H): N 114.797 114.797 117.841 -3.044 RESID 64 (H): HA 4.466 4.466 4.376 0.090 RESID 64 (H): C 173.618 173.618 176.722 -3.104 RESID 64 (H): CA 53.573 53.573 57.672 -4.099 RESID 64 (H): CB 30.461 30.461 29.962 0.499 RESID 64 (H): H 7.601 7.601 7.736 -0.135 RESID 65 (V): N 118.174 118.174 115.846 2.328 RESID 65 (V): HA 2.901 2.901 3.252 -0.351 RESID 65 (V): C 173.605 173.605 176.339 -2.734 RESID 65 (V): CA 63.760 63.760 63.618 0.142 RESID 65 (V): CB 28.195 28.195 30.971 -2.776 RESID 65 (V): H 6.850 6.850 7.032 -0.181 RESID 66 (L): N 114.018 114.018 120.156 -6.138 RESID 66 (L): HA 4.141 4.141 4.282 -0.141 RESID 66 (L): C 175.101 175.101 177.425 -2.324 RESID 66 (L): CA 55.851 55.851 57.707 -1.856 RESID 66 (L): CB 34.775 34.775 39.224 -4.449 RESID 66 (L): H 8.703 8.703 7.417 1.286 RESID 67 (P): HA 4.439 4.439 4.271 0.168 RESID 67 (P): C 173.863 173.863 177.042 -3.179 RESID 67 (P): CA 62.646 62.646 64.929 -2.283 RESID 67 (P): CB 28.880 28.880 32.027 -3.147 RESID 68 (N): N 111.480 111.480 114.723 -3.243 RESID 68 (N): HA 5.252 5.252 4.956 0.296 RESID 68 (N): CA 48.600 48.600 53.388 -4.788 RESID 68 (N): CB 38.353 38.353 41.718 -3.365 RESID 68 (N): H 7.011 7.011 7.885 -0.874 RESID 69 (I): N 122.641 122.641 122.532 0.109 RESID 69 (I): HA 4.544 4.544 4.407 0.137 RESID 69 (I): C 171.509 171.509 173.758 -2.249 RESID 69 (I): CA 57.205 57.205 60.206 -3.001 RESID 69 (I): CB 36.580 36.580 40.526 -3.946 RESID 69 (I): H 7.151 7.151 8.524 -1.373 RESID 70 (R): N 126.375 126.375 127.055 -0.680 RESID 70 (R): HA 4.755 4.755 4.382 0.373 RESID 70 (R): C 171.802 171.802 173.896 -2.094 RESID 70 (R): CA 50.857 50.857 53.568 -2.711 RESID 70 (R): CB 30.675 30.675 35.246 -4.572 RESID 70 (R): H 8.945 8.945 8.964 -0.019 RESID 71 (I): N 119.088 119.088 118.478 0.610 RESID 71 (I): HA 4.634 4.634 4.629 0.005 RESID 71 (I): C 172.804 172.804 175.466 -2.662 RESID 71 (I): CA 57.418 57.418 59.918 -2.500 RESID 71 (I): CB 36.346 36.346 41.499 -5.153 RESID 71 (I): H 7.580 7.580 8.543 -0.963 RESID 72 (K): N 128.132 128.132 127.362 0.770 RESID 72 (K): HA 4.207 4.207 4.275 -0.068 RESID 72 (K): C 174.871 174.871 177.060 -2.189 RESID 72 (K): CA 54.932 54.932 56.411 -1.479 RESID 72 (K): CB 29.777 29.777 31.815 -2.038 RESID 72 (K): H 8.617 8.617 8.562 0.055 RESID 73 (G): N 113.270 113.270 112.915 0.355 RESID 73 (G): C 171.071 171.071 173.410 -2.339 RESID 73 (G): CA 43.606 43.606 45.633 -2.027 RESID 73 (G): H 8.858 8.858 8.640 0.218 RESID 74 (L): N 119.818 119.818 119.366 0.452 RESID 74 (L): HA 4.930 4.930 4.629 0.301 RESID 74 (L): C 173.034 173.034 174.951 -1.917 RESID 74 (L): CA 51.310 51.310 54.011 -2.701 RESID 74 (L): CB 42.454 42.454 45.878 -3.424 RESID 74 (L): H 7.421 7.421 7.469 -0.048 RESID 75 (S): N 119.707 119.707 117.517 2.190 RESID 75 (S): HA 4.681 4.681 4.653 0.028 RESID 75 (S): C 170.361 170.361 173.729 -3.368 RESID 75 (S): CA 55.617 55.617 57.916 -2.299 RESID 75 (S): CB 61.050 61.050 64.149 -3.099 RESID 75 (S): H 8.965 8.965 8.516 0.449 RESID 76 (F): N 118.818 118.818 119.156 -0.338 RESID 76 (F): HA 5.705 5.705 5.936 -0.231 RESID 76 (F): C 170.716 170.716 174.625 -3.909 RESID 76 (F): CA 53.118 53.118 55.651 -2.534 RESID 76 (F): CB 40.217 40.217 42.468 -2.251 RESID 76 (F): H 8.069 8.069 7.809 0.260 RESID 77 (S): N 114.348 114.348 114.465 -0.117 RESID 77 (S): HA 4.735 4.735 4.939 -0.204 RESID 77 (S): CA 53.572 53.572 56.940 -3.368 RESID 77 (S): CB 63.312 63.312 65.081 -1.769 RESID 77 (S): H 8.976 8.976 8.949 0.027 RESID 78 (V): N 124.421 124.421 125.633 -1.212 RESID 78 (V): HA 4.235 4.235 4.332 -0.097 RESID 78 (V): C 173.326 173.326 175.209 -1.883 RESID 78 (V): CA 59.921 59.921 61.891 -1.970 RESID 78 (V): CB 30.004 30.004 32.931 -2.927 RESID 78 (V): H 8.941 8.941 8.689 0.252 RESID 79 (K): N 129.422 129.422 128.352 1.070 RESID 79 (K): HA 4.398 4.398 4.843 -0.445 RESID 79 (K): C 173.702 173.702 174.381 -0.679 RESID 79 (K): CA 54.028 54.028 54.489 -0.461 RESID 79 (K): CB 30.010 30.010 36.801 -6.791 RESID 79 (K): H 9.177 9.177 9.220 -0.043 RESID 80 (V): N 116.181 116.181 120.609 -4.428 RESID 80 (V): HA 4.261 4.261 4.319 -0.058 RESID 80 (V): CA 58.560 58.560 60.808 -2.248 RESID 80 (V): CB 32.060 32.060 34.450 -2.390 RESID 80 (V): H 7.542 7.542 8.420 -0.878 RESID 81 (C): N 126.647 126.647 126.471 0.176 RESID 81 (C): HA 4.683 4.683 4.750 -0.067 RESID 81 (C): C 169.797 169.797 174.147 -4.350 RESID 81 (C): CA 56.513 56.513 57.244 -0.731 RESID 81 (C): CB 25.931 25.931 30.271 -4.340 RESID 81 (C): H 8.934 8.934 8.963 -0.029 RESID 82 (G): N 117.876 117.876 115.551 2.325 RESID 82 (G): C 168.878 168.878 174.863 -5.985 RESID 82 (G): CA 41.560 41.560 46.622 -5.062 RESID 82 (G): H 8.044 8.044 8.826 -0.782 RESID 83 (E): N 116.633 116.633 120.989 -4.356 RESID 83 (E): HA 3.968 3.968 4.503 -0.535 RESID 83 (E): C 175.936 175.936 177.505 -1.569 RESID 83 (E): CA 56.749 56.749 57.322 -0.573 RESID 83 (E): CB 28.196 28.196 29.846 -1.650 RESID 83 (E): H 8.286 8.286 8.740 -0.454 RESID 84 (R): N 113.342 113.342 117.614 -4.272 RESID 84 (R): HA 4.848 4.848 4.527 0.321 RESID 84 (R): C 173.430 173.430 175.394 -1.964 RESID 84 (R): CA 51.314 51.314 55.388 -4.074 RESID 84 (R): CB 29.334 29.334 31.099 -1.765 RESID 84 (R): H 8.366 8.366 8.099 0.267 RESID 85 (K): N 119.067 119.067 120.426 -1.359 RESID 85 (K): HA 5.200 5.200 4.541 0.659 RESID 85 (K): C 172.031 172.031 175.566 -3.535 RESID 85 (K): CA 52.900 52.900 56.605 -3.705 RESID 85 (K): CB 32.729 32.729 34.441 -1.712 RESID 85 (K): H 6.794 6.794 7.933 -1.139 RESID 86 (C): N 127.355 127.355 118.541 8.814 RESID 86 (C): HA 4.926 4.926 4.769 0.157 RESID 86 (C): C 168.043 168.043 172.957 -4.914 RESID 86 (C): CA 53.124 53.124 57.579 -4.455 RESID 86 (C): CB 28.422 28.422 31.067 -2.645 RESID 86 (C): H 9.257 9.257 8.626 0.631 RESID 87 (V): N 125.351 125.351 121.730 3.621 RESID 87 (V): HA 4.705 4.705 4.573 0.132 RESID 87 (V): C 171.864 171.864 173.829 -1.965 RESID 87 (V): CA 59.016 59.016 61.740 -2.724 RESID 87 (V): CB 31.144 31.144 34.773 -3.629 RESID 87 (V): H 8.627 8.627 8.991 -0.364 RESID 88 (L): N 127.342 127.342 125.600 1.742 RESID 88 (L): HA 5.324 5.324 5.410 -0.086 RESID 88 (L): C 172.992 172.992 174.785 -1.793 RESID 88 (L): CA 50.172 50.172 53.602 -3.430 RESID 88 (L): CB 42.700 42.700 47.021 -4.321 RESID 88 (L): H 9.566 9.566 9.005 0.561 RESID 89 (F): N 119.585 119.585 120.592 -1.007 RESID 89 (F): HA 5.605 5.605 5.308 0.297 RESID 89 (F): C 174.224 174.224 175.553 -1.329 RESID 89 (F): CA 53.119 53.119 56.813 -3.694 RESID 89 (F): CB 37.031 37.031 42.015 -4.984 RESID 89 (F): H 8.928 8.928 8.695 0.233 RESID 90 (I): N 118.580 118.580 117.090 1.490 RESID 90 (I): HA 5.129 5.129 5.619 -0.490 RESID 90 (I): C 170.904 170.904 174.919 -4.015 RESID 90 (I): CA 56.296 56.296 59.840 -3.543 RESID 90 (I): CB 38.617 38.617 41.483 -2.866 RESID 90 (I): H 9.351 9.351 9.492 -0.141 RESID 91 (E): N 122.976 122.976 124.136 -1.160 RESID 91 (E): HA 5.160 5.160 5.544 -0.384 RESID 91 (E): C 172.867 172.867 175.569 -2.702 RESID 91 (E): CA 52.217 52.217 55.242 -3.025 RESID 91 (E): CB 27.975 27.975 32.865 -4.890 RESID 91 (E): H 8.149 8.149 9.432 -1.283 RESID 92 (W): N 126.743 126.743 123.623 3.120 RESID 92 (W): HA 4.850 4.850 5.125 -0.275 RESID 92 (W): C 172.240 172.240 174.953 -2.713 RESID 92 (W): CA 53.806 53.806 57.627 -3.821 RESID 92 (W): CB 28.662 28.662 32.121 -3.459 RESID 92 (W): H 9.313 9.313 8.899 0.414 RESID 93 (E): N 126.797 126.797 123.237 3.560 RESID 93 (E): HA 3.474 3.474 3.955 -0.481 RESID 93 (E): C 172.908 172.908 175.591 -2.683 RESID 93 (E): CA 54.477 54.477 57.135 -2.658 RESID 93 (E): CB 24.124 24.124 28.142 -4.018 RESID 93 (E): H 8.797 8.797 9.085 -0.288 RESID 94 (K): N 108.122 108.122 112.518 -4.396 RESID 94 (K): HA 3.698 3.698 4.003 -0.305 RESID 94 (K): C 172.637 172.637 175.854 -3.217 RESID 94 (K): CA 55.159 55.159 57.094 -1.935 RESID 94 (K): CB 26.840 26.840 30.744 -3.904 RESID 94 (K): H 8.537 8.537 8.473 0.064 RESID 95 (K): N 120.999 120.999 118.847 2.152 RESID 95 (K): HA 4.560 4.560 4.507 0.053 RESID 95 (K): C 171.572 171.572 174.399 -2.827 RESID 95 (K): CA 51.985 51.985 55.044 -3.059 RESID 95 (K): CB 32.730 32.730 35.556 -2.826 RESID 95 (K): H 7.820 7.820 7.442 0.378 RESID 96 (T): N 115.342 115.342 113.948 1.394 RESID 96 (T): HA 5.254 5.254 5.053 0.201 RESID 96 (T): C 171.518 171.518 172.621 -1.103 RESID 96 (T): CA 58.781 58.781 60.749 -1.968 RESID 96 (T): CB 67.391 67.391 71.392 -4.001 RESID 96 (T): H 7.781 7.781 7.606 0.175 RESID 97 (Y): N 123.430 123.430 121.706 1.724 RESID 97 (Y): HA 4.760 4.760 4.782 -0.022 RESID 97 (Y): C 170.444 170.444 174.344 -3.900 RESID 97 (Y): CA 53.354 53.354 56.160 -2.806 RESID 97 (Y): CB 39.756 39.756 40.864 -1.108 RESID 97 (Y): H 9.020 9.020 9.286 -0.266 RESID 98 (Q): N 122.635 122.635 119.832 2.803 RESID 98 (Q): HA 4.656 4.656 4.688 -0.032 RESID 98 (Q): C 169.901 169.901 173.886 -3.985 RESID 98 (Q): CA 52.894 52.894 55.145 -2.251 RESID 98 (Q): CB 27.974 27.974 31.482 -3.508 RESID 98 (Q): H 8.695 8.695 9.052 -0.357 RESID 99 (L): N 130.510 130.510 126.304 4.206 RESID 99 (L): HA 4.959 4.959 5.120 -0.161 RESID 99 (L): C 169.895 169.895 174.180 -4.285 RESID 99 (L): CA 50.180 50.180 53.151 -2.971 RESID 99 (L): CB 43.146 43.146 45.094 -1.948 RESID 99 (L): H 9.206 9.206 8.983 0.223 RESID 100 (D): N 129.093 129.093 127.833 1.260 RESID 100 (D): HA 5.105 5.105 4.743 0.362 RESID 100 (D): CA 49.501 49.501 53.551 -4.050 RESID 100 (D): CB 39.994 39.994 42.392 -2.397 RESID 100 (D): H 9.060 9.060 8.509 0.551 RESID 101 (L): N 119.756 119.756 120.274 -0.518 RESID 101 (L): HA 5.192 5.192 5.220 -0.028 RESID 101 (L): C 171.718 171.718 174.310 -2.592 RESID 101 (L): CA 49.501 49.501 52.789 -3.288 RESID 101 (L): CB 42.006 42.006 44.761 -2.755 RESID 101 (L): H 8.536 8.536 8.006 0.530 RESID 102 (F): N 119.803 119.803 119.775 0.028 RESID 102 (F): HA 5.324 5.324 5.003 0.321 RESID 102 (F): CA 52.215 52.215 55.972 -3.757 RESID 102 (F): CB 39.528 39.528 41.675 -2.147 RESID 102 (F): H 8.733 8.733 8.306 0.427 RESID 103 (T): N 107.681 107.681 117.294 -9.613 RESID 103 (T): HA 5.646 5.646 4.857 0.789 RESID 103 (T): C 172.052 172.052 173.933 -1.881 RESID 103 (T): CA 55.611 55.611 61.316 -5.705 RESID 103 (T): CB 69.217 69.217 69.439 -0.222 RESID 103 (T): H 7.940 7.940 8.853 -0.913 RESID 104 (A): N 121.958 121.958 129.056 -7.098 RESID 104 (A): HA 4.573 4.573 5.053 -0.480 RESID 104 (A): C 172.992 172.992 175.229 -2.237 RESID 104 (A): CA 47.683 47.683 50.316 -2.633 RESID 104 (A): CB 20.951 20.951 22.930 -1.979 RESID 104 (A): H 8.651 8.651 9.329 -0.678 RESID 105 (L): N 120.296 120.296 119.217 1.079 RESID 105 (L): HA 4.934 4.934 5.215 -0.281 RESID 105 (L): C 172.031 172.031 178.339 -6.308 RESID 105 (L): CA 50.859 50.859 52.909 -2.050 RESID 105 (L): CB 40.201 40.201 43.560 -3.359 RESID 105 (L): H 8.351 8.351 9.350 -0.999 RESID 106 (A): N 124.152 124.152 123.190 0.962 RESID 106 (A): HA 3.827 3.827 4.011 -0.184 RESID 106 (A): C 178.338 178.338 178.119 0.219 RESID 106 (A): CA 54.032 54.032 55.131 -1.099 RESID 106 (A): CB 15.507 15.507 18.816 -3.309 RESID 106 (A): H 8.068 8.068 8.236 -0.168 RESID 107 (E): N 115.897 115.897 114.421 1.476 RESID 107 (E): HA 4.261 4.261 4.130 0.131 RESID 107 (E): C 174.892 174.892 177.096 -2.204 RESID 107 (E): CA 56.292 56.292 57.753 -1.461 RESID 107 (E): CB 26.159 26.159 29.186 -3.027 RESID 107 (E): H 9.664 9.664 8.762 0.902 RESID 108 (E): N 115.684 115.684 119.175 -3.491 RESID 108 (E): HA 4.512 4.512 4.161 0.351 RESID 108 (E): CA 52.671 52.671 56.916 -4.245 RESID 108 (E): CB 27.747 27.747 29.753 -2.006 RESID 108 (E): H 7.632 7.632 7.806 -0.174 RESID 109 (K): N 119.324 119.324 121.456 -2.132 RESID 109 (K): HA 3.843 3.843 4.108 -0.265 RESID 109 (K): C 169.839 169.839 175.973 -6.134 RESID 109 (K): CA 60.592 60.592 61.868 -1.276 RESID 109 (K): CB 28.655 28.655 31.019 -2.364 RESID 109 (K): H 7.552 7.552 7.587 -0.035 RESID 110 (P): HA 3.925 3.925 4.435 -0.510 RESID 110 (P): C 174.285 174.285 179.282 -4.997 RESID 110 (P): CA 63.998 63.998 65.905 -1.907 RESID 110 (P): CB 27.747 27.747 31.367 -3.620 RESID 111 (Y): N 114.378 114.378 118.983 -4.605 RESID 111 (Y): HA 3.830 3.830 4.280 -0.450 RESID 111 (Y): C 176.584 176.584 177.937 -1.353 RESID 111 (Y): CA 56.745 56.745 60.762 -4.017 RESID 111 (Y): CB 33.638 33.638 37.324 -3.686 RESID 111 (Y): H 6.388 6.388 8.253 -1.865 RESID 112 (A): N 124.190 124.190 122.232 1.958 RESID 112 (A): HA 3.899 3.899 4.103 -0.204 RESID 112 (A): C 176.208 176.208 179.598 -3.390 RESID 112 (A): CA 52.667 52.667 55.551 -2.884 RESID 112 (A): CB 16.420 16.420 18.488 -2.068 RESID 112 (A): H 8.620 8.620 8.855 -0.235 RESID 113 (I): N 118.663 118.663 118.949 -0.286 RESID 113 (I): HA 3.326 3.326 3.963 -0.637 RESID 113 (I): C 175.477 175.477 178.501 -3.024 RESID 113 (I): CA 64.221 64.221 63.529 0.693 RESID 113 (I): CB 35.664 35.664 36.655 -0.991 RESID 113 (I): H 8.640 8.640 8.191 0.449 RESID 114 (F): N 121.946 121.946 121.991 -0.045 RESID 114 (F): HA 4.550 4.550 4.167 0.383 RESID 114 (F): C 175.372 175.372 177.176 -1.804 RESID 114 (F): CA 59.451 59.451 61.493 -2.042 RESID 114 (F): CB 37.723 37.723 38.666 -0.943 RESID 114 (F): H 7.777 7.777 8.373 -0.596 RESID 115 (H): N 118.270 118.270 118.984 -0.714 RESID 115 (H): HA 3.920 3.920 3.770 0.150 RESID 115 (H): C 174.328 174.328 176.955 -2.627 RESID 115 (H): CA 57.425 57.425 59.271 -1.846 RESID 115 (H): CB 30.010 30.010 29.979 0.031 RESID 115 (H): H 8.276 8.276 8.015 0.261 RESID 116 (F): N 109.884 109.884 114.463 -4.579 RESID 116 (F): HA 4.440 4.440 4.476 -0.036 RESID 116 (F): C 174.850 174.850 176.377 -1.527 RESID 116 (F): CA 57.199 57.199 59.699 -2.500 RESID 116 (F): CB 34.997 34.997 37.971 -2.974 RESID 116 (F): H 8.614 8.614 8.163 0.451 RESID 117 (T): N 116.995 116.995 115.619 1.376 RESID 117 (T): HA 4.309 4.309 4.001 0.308 RESID 117 (T): CA 64.224 64.224 67.129 -2.905 RESID 117 (T): CB 65.341 65.341 68.937 -3.596 RESID 117 (T): H 7.623 7.623 7.630 -0.007 RESID 118 (G): N 106.807 106.807 105.956 0.851 RESID 118 (G): C 167.625 167.625 171.872 -4.247 RESID 118 (G): CA 41.569 41.569 44.744 -3.175 RESID 118 (G): H 6.897 6.897 8.101 -1.204 RESID 119 (P): HA 4.668 4.668 4.581 0.087 RESID 119 (P): C 174.690 174.690 176.638 -1.948 RESID 119 (P): CA 60.373 60.373 62.586 -2.212 RESID 119 (P): CB 32.051 32.051 32.355 -0.304 RESID 120 (V): N 122.263 122.263 126.294 -4.031 RESID 120 (V): HA 3.025 3.025 3.399 -0.374 RESID 120 (V): C 174.670 174.670 177.206 -2.536 RESID 120 (V): CA 64.901 64.901 65.486 -0.585 RESID 120 (V): CB 28.422 28.422 31.968 -3.546 RESID 120 (V): H 9.418 9.418 8.592 0.826 RESID 121 (S): N 113.164 113.164 114.896 -1.732 RESID 121 (S): HA 3.815 3.815 4.079 -0.264 RESID 121 (S): CA 58.791 58.791 61.809 -3.018 RESID 121 (S): CB 58.548 58.548 62.049 -3.501 RESID 121 (S): H 8.380 8.380 8.397 -0.017 RESID 122 (Y): N 124.525 124.525 122.500 2.025 RESID 122 (Y): HA 4.177 4.177 4.120 0.057 RESID 122 (Y): C 173.262 173.262 176.837 -3.575 RESID 122 (Y): CA 56.524 56.524 61.092 -4.568 RESID 122 (Y): CB 36.811 36.811 38.096 -1.285 RESID 122 (Y): H 6.441 6.441 7.643 -1.202 RESID 123 (L): N 117.017 117.017 119.344 -2.327 RESID 123 (L): HA 3.506 3.506 3.447 0.059 RESID 123 (L): C 176.772 176.772 178.633 -1.861 RESID 123 (L): CA 54.702 54.702 57.567 -2.865 RESID 123 (L): CB 37.952 37.952 41.220 -3.268 RESID 123 (L): H 7.416 7.416 7.140 0.276 RESID 124 (I): N 117.820 117.820 118.979 -1.159 RESID 124 (I): HA 3.502 3.502 3.467 0.035 RESID 124 (I): C 175.957 175.957 178.035 -2.078 RESID 124 (I): CA 62.871 62.871 65.076 -2.205 RESID 124 (I): CB 35.225 35.225 37.324 -2.099 RESID 124 (I): H 8.440 8.440 8.074 0.366 RESID 125 (R): N 120.740 120.740 119.951 0.789 RESID 125 (R): HA 4.103 4.103 3.956 0.147 RESID 125 (R): C 176.813 176.813 178.460 -1.647 RESID 125 (R): CA 56.973 56.973 58.626 -1.653 RESID 125 (R): CB 27.288 27.288 29.446 -2.158 RESID 125 (R): H 7.086 7.086 7.620 -0.534 RESID 126 (I): N 122.126 122.126 120.494 1.632 RESID 126 (I): HA 3.413 3.413 3.287 0.126 RESID 126 (I): C 171.718 171.718 177.890 -6.172 RESID 126 (I): CA 59.917 59.917 63.769 -3.852 RESID 126 (I): CB 33.627 33.627 37.026 -3.399 RESID 126 (I): H 7.811 7.811 7.520 0.291 RESID 127 (R): N 119.063 119.063 119.745 -0.682 RESID 127 (R): HA 3.913 3.913 3.951 -0.038 RESID 127 (R): C 177.001 177.001 178.692 -1.691 RESID 127 (R): CA 57.659 57.659 59.507 -1.848 RESID 127 (R): CB 27.521 27.521 29.660 -2.139 RESID 127 (R): H 8.807 8.807 8.338 0.469 RESID 128 (A): N 122.268 122.268 120.682 1.586 RESID 128 (A): HA 4.182 4.182 4.192 -0.010 RESID 128 (A): C 177.502 177.502 179.564 -2.062 RESID 128 (A): CA 52.443 52.443 54.741 -2.298 RESID 128 (A): CB 15.059 15.059 18.127 -3.068 RESID 128 (A): H 7.987 7.987 7.889 0.098 RESID 129 (A): N 121.273 121.273 122.172 -0.899 RESID 129 (A): HA 4.265 4.265 4.091 0.174 RESID 129 (A): C 178.735 178.735 179.842 -1.107 RESID 129 (A): CA 52.226 52.226 55.050 -2.825 RESID 129 (A): CB 15.512 15.512 18.413 -2.901 RESID 129 (A): H 7.528 7.528 7.667 -0.139 RESID 130 (L): N 118.557 118.557 118.589 -0.032 RESID 130 (L): HA 4.205 4.205 3.952 0.253 RESID 130 (L): C 177.106 177.106 179.529 -2.423 RESID 130 (L): CA 54.709 54.709 58.165 -3.456 RESID 130 (L): CB 38.618 38.618 41.692 -3.074 RESID 130 (L): H 8.388 8.388 8.566 -0.178 RESID 131 (K): N 121.673 121.673 120.110 1.563 RESID 131 (K): HA 4.271 4.271 4.208 0.063 RESID 131 (K): C 177.440 177.440 179.177 -1.737 RESID 131 (K): CA 56.753 56.753 58.773 -2.019 RESID 131 (K): CB 29.557 29.557 31.806 -2.249 RESID 131 (K): H 8.325 8.325 7.960 0.365 RESID 132 (K): N 117.933 117.933 118.189 -0.256 RESID 132 (K): HA 4.158 4.158 4.176 -0.018 RESID 132 (K): C 174.642 174.642 178.035 -3.393 RESID 132 (K): CA 56.065 56.065 58.331 -2.266 RESID 132 (K): CB 29.557 29.557 32.226 -2.669 RESID 132 (K): H 7.342 7.342 7.786 -0.444 RESID 133 (K): N 116.405 116.405 115.211 1.194 RESID 133 (K): HA 4.417 4.417 4.390 0.027 RESID 133 (K): C 171.781 171.781 176.209 -4.428 RESID 133 (K): CA 52.443 52.443 55.525 -3.082 RESID 133 (K): CB 30.465 30.465 31.971 -1.506 RESID 133 (K): H 7.373 7.373 7.548 -0.175 RESID 134 (N): N 112.355 112.355 116.512 -4.157 RESID 134 (N): HA 4.339 4.339 4.318 0.021 RESID 134 (N): C 171.133 171.133 173.197 -2.064 RESID 134 (N): CA 51.993 51.993 54.024 -2.031 RESID 134 (N): CB 34.091 34.091 36.974 -2.883 RESID 134 (N): H 7.969 7.969 7.783 0.186 RESID 135 (Y): N 114.995 114.995 117.188 -2.193 RESID 135 (Y): HA 5.705 5.705 5.206 0.499 RESID 135 (Y): C 173.556 173.556 174.380 -0.824 RESID 135 (Y): CA 53.351 53.351 56.840 -3.489 RESID 135 (Y): CB 39.756 39.756 43.266 -3.510 RESID 135 (Y): H 7.748 7.748 8.642 -0.894 RESID 136 (K): N 121.899 121.899 122.998 -1.099 RESID 136 (K): HA 4.636 4.636 4.832 -0.196 RESID 136 (K): C 170.632 170.632 174.713 -4.081 RESID 136 (K): CA 52.452 52.452 54.903 -2.451 RESID 136 (K): CB 33.182 33.182 35.587 -2.405 RESID 136 (K): H 9.319 9.319 8.655 0.664 RESID 137 (L): N 126.698 126.698 124.963 1.735 RESID 137 (L): HA 5.372 5.372 5.158 0.214 RESID 137 (L): C 172.679 172.679 175.768 -3.089 RESID 137 (L): CA 50.631 50.631 54.491 -3.860 RESID 137 (L): CB 44.069 44.069 43.952 0.117 RESID 137 (L): H 8.856 8.856 8.676 0.180 RESID 138 (N): N 125.299 125.299 119.721 5.578 RESID 138 (N): HA 4.750 4.750 4.919 -0.169 RESID 138 (N): C 172.198 172.198 174.552 -2.354 RESID 138 (N): CA 49.727 49.727 52.624 -2.897 RESID 138 (N): CB 35.446 35.446 42.160 -6.713 RESID 138 (N): H 8.856 8.856 8.788 0.068 RESID 139 (Q): N 116.462 116.462 120.133 -3.671 RESID 139 (Q): HA 3.538 3.538 4.026 -0.488 RESID 139 (Q): C 171.363 171.363 175.773 -4.410 RESID 139 (Q): CA 54.480 54.480 58.705 -4.225 RESID 139 (Q): CB 23.668 23.668 28.511 -4.843 RESID 139 (Q): H 9.317 9.317 8.829 0.488 RESID 140 (Y): N 120.138 120.138 112.190 7.948 RESID 140 (Y): HA 4.507 4.507 4.538 -0.031 RESID 140 (Y): CA 54.480 54.480 57.664 -3.184 RESID 140 (Y): CB 35.452 35.452 39.027 -3.575 RESID 140 (Y): H 8.590 8.590 7.467 1.123 RESID 141 (G): N 105.529 105.529 104.188 1.341 RESID 141 (G): C 165.370 165.370 171.873 -6.503 RESID 141 (G): CA 41.566 41.566 44.897 -3.331 RESID 141 (G): H 7.236 7.236 7.476 -0.240 RESID 142 (L): N 119.237 119.237 120.120 -0.883 RESID 142 (L): HA 4.947 4.947 4.906 0.041 RESID 142 (L): C 169.860 169.860 174.781 -4.921 RESID 142 (L): CA 50.180 50.180 53.243 -3.063 RESID 142 (L): CB 42.700 42.700 45.268 -2.568 RESID 142 (L): H 7.516 7.516 8.580 -1.064 RESID 143 (F): N 122.506 122.506 123.206 -0.700 RESID 143 (F): HA 5.096 5.096 4.991 0.105 RESID 143 (F): C 172.470 172.470 174.744 -2.274 RESID 143 (F): CA 53.571 53.571 56.668 -3.097 RESID 143 (F): CB 40.430 40.430 40.221 0.209 RESID 143 (F): H 9.403 9.403 9.230 0.173 RESID 144 (K): N 122.899 122.899 125.065 -2.166 RESID 144 (K): HA 4.683 4.683 4.132 0.551 RESID 144 (K): C 174.224 174.224 176.811 -2.587 RESID 144 (K): CA 52.670 52.670 54.440 -1.770 RESID 144 (K): CB 31.598 31.598 32.363 -0.765 RESID 144 (K): H 8.931 8.931 8.842 0.089 RESID 145 (N): N 126.562 126.562 126.875 -0.313 RESID 145 (N): HA 4.250 4.250 4.298 -0.048 RESID 145 (N): CA 53.223 53.223 54.358 -1.135 RESID 145 (N): CB 34.577 34.577 37.925 -3.348 RESID 145 (N): H 9.225 9.225 8.742 0.483 RESID 146 (Q): N 112.109 112.109 110.802 1.307 RESID 146 (Q): HA 3.990 3.990 3.924 0.066 RESID 146 (Q): CA 54.316 54.316 58.013 -3.697 RESID 146 (Q): CB 25.019 25.019 27.728 -2.709 RESID 146 (Q): H 8.869 8.869 8.928 -0.059 RESID 147 (T): N 116.974 116.974 116.813 0.161 RESID 147 (T): HA 4.560 4.560 4.417 0.143 RESID 147 (T): C 170.444 170.444 173.408 -2.964 RESID 147 (T): CA 59.235 59.235 62.577 -3.342 RESID 147 (T): CB 68.081 68.081 69.285 -1.204 RESID 147 (T): H 8.018 8.018 7.692 0.326 RESID 148 (L): N 130.060 130.060 130.371 -0.311 RESID 148 (L): HA 3.652 3.652 4.427 -0.775 RESID 148 (L): C 173.952 173.952 175.729 -1.777 RESID 148 (L): CA 53.120 53.120 54.894 -1.774 RESID 148 (L): CB 39.982 39.982 42.728 -2.746 RESID 148 (L): H 8.717 8.717 8.762 -0.045 RESID 149 (V): N 130.244 130.244 127.684 2.560 RESID 149 (V): HA 4.222 4.222 4.553 -0.331 RESID 149 (V): C 172.094 172.094 173.996 -1.902 RESID 149 (V): CA 56.970 56.970 58.865 -1.895 RESID 149 (V): CB 29.780 29.780 35.178 -5.398 RESID 149 (V): H 9.015 9.015 9.057 -0.042 RESID 150 (P): HA 4.534 4.534 4.431 0.103 RESID 150 (P): C 173.323 173.323 175.737 -2.414 RESID 150 (P): CA 59.697 59.697 62.523 -2.826 RESID 150 (P): CB 27.064 27.064 32.317 -5.253 RESID 151 (L): N 123.695 123.695 114.848 8.847 RESID 151 (L): HA 4.395 4.395 4.783 -0.388 RESID 151 (L): C 174.892 174.892 176.519 -1.627 RESID 151 (L): CA 51.545 51.545 52.876 -1.331 RESID 151 (L): CB 42.476 42.476 42.853 -0.377 RESID 151 (L): H 7.941 7.941 8.052 -0.111 RESID 152 (K): N 126.881 126.881 122.121 4.760 RESID 152 (K): HA 4.505 4.505 4.465 0.040 RESID 152 (K): C 172.261 172.261 175.218 -2.957 RESID 152 (K): CA 52.335 52.335 56.152 -3.817 RESID 152 (K): CB 27.594 27.594 32.347 -4.753 RESID 152 (K): H 9.306 9.306 8.815 0.491 RESID 153 (I): N 114.198 114.198 117.969 -3.771 RESID 153 (I): HA 4.584 4.584 4.581 0.003 RESID 153 (I): C 173.075 173.075 174.532 -1.457 RESID 153 (I): CA 56.304 56.304 59.066 -2.762 RESID 153 (I): CB 39.979 39.979 40.807 -0.828 RESID 153 (I): H 7.154 7.154 7.646 -0.492 RESID 154 (T): N 111.055 111.055 113.606 -2.551 RESID 154 (T): HA 4.539 4.539 4.589 -0.050 RESID 154 (T): CA 59.704 59.704 62.025 -2.321 RESID 154 (T): CB 68.529 68.529 70.096 -1.567 RESID 154 (T): H 9.370 9.370 8.355 1.015 RESID 155 (T): N 111.163 111.163 117.131 -5.968 RESID 155 (T): HA 4.899 4.899 4.713 0.186 RESID 155 (T): C 172.081 172.081 175.028 -2.947 RESID 155 (T): CA 56.519 56.519 61.179 -4.660 RESID 155 (T): CB 70.667 70.667 71.278 -0.611 RESID 155 (T): H 7.692 7.692 7.644 0.048 RESID 156 (E): N 123.371 123.371 124.403 -1.032 RESID 156 (E): HA 3.758 3.758 4.017 -0.259 RESID 156 (E): CA 56.758 56.758 61.222 -4.464 RESID 156 (E): CB 26.873 26.873 29.000 -2.127 RESID 156 (E): H 9.411 9.411 9.032 0.379 RESID 157 (K): N 119.344 119.344 118.095 1.249 RESID 157 (K): HA 3.791 3.791 3.807 -0.016 RESID 157 (K): C 175.957 175.957 178.998 -3.041 RESID 157 (K): CA 57.879 57.879 59.604 -1.725 RESID 157 (K): CB 29.768 29.768 31.608 -1.839 RESID 157 (K): H 8.238 8.238 8.287 -0.049 RESID 158 (E): N 117.820 117.820 119.400 -1.580 RESID 158 (E): HA 3.849 3.849 4.104 -0.255 RESID 158 (E): C 176.131 176.131 179.057 -2.926 RESID 158 (E): CA 56.296 56.296 58.773 -2.477 RESID 158 (E): CB 27.519 27.519 28.783 -1.264 RESID 158 (E): H 7.581 7.581 8.009 -0.428 RESID 159 (L): N 120.044 120.044 121.345 -1.301 RESID 159 (L): HA 3.637 3.637 4.003 -0.366 RESID 159 (L): C 173.681 173.681 178.587 -4.906 RESID 159 (L): CA 55.843 55.843 58.307 -2.464 RESID 159 (L): CB 38.381 38.381 41.806 -3.425 RESID 159 (L): H 7.576 7.576 8.082 -0.506 RESID 160 (I): N 117.708 117.708 116.478 1.230 RESID 160 (I): HA 3.182 3.182 3.623 -0.441 RESID 160 (I): C 174.328 174.328 177.652 -3.324 RESID 160 (I): CA 62.868 62.868 65.454 -2.587 RESID 160 (I): CB 35.893 35.893 37.211 -1.318 RESID 160 (I): H 7.823 7.823 8.517 -0.694 RESID 161 (K): N 117.822 117.822 120.710 -2.888 RESID 161 (K): HA 4.214 4.214 4.030 0.184 RESID 161 (K): C 178.212 178.212 179.096 -0.884 RESID 161 (K): CA 56.516 56.516 59.661 -3.145 RESID 161 (K): CB 29.333 29.333 32.226 -2.893 RESID 161 (K): H 7.435 7.435 8.317 -0.882 RESID 162 (E): N 121.391 121.391 119.072 2.319 RESID 162 (E): HA 3.960 3.960 4.060 -0.100 RESID 162 (E): C 175.978 175.978 178.272 -2.294 RESID 162 (E): CA 55.832 55.832 58.527 -2.695 RESID 162 (E): CB 26.156 26.156 29.885 -3.729 RESID 162 (E): H 8.255 8.255 7.944 0.311 RESID 163 (L): N 116.062 116.062 116.842 -0.780 RESID 163 (L): HA 3.949 3.949 4.043 -0.094 RESID 163 (L): CA 52.671 52.671 56.002 -3.331 RESID 163 (L): CB 39.530 39.530 42.816 -3.286 RESID 163 (L): H 7.833 7.833 8.063 -0.230 RESID 164 (G): N 104.226 104.226 104.655 -0.429 RESID 164 (G): C 171.697 171.697 173.798 -2.101 RESID 164 (G): CA 42.242 42.242 44.658 -2.416 RESID 164 (G): H 7.620 7.620 7.600 0.020 RESID 165 (F): N 118.516 118.516 118.264 0.252 RESID 165 (F): HA 4.862 4.862 4.904 -0.042 RESID 165 (F): C 171.843 171.843 174.500 -2.657 RESID 165 (F): CA 53.361 53.361 56.558 -3.197 RESID 165 (F): CB 38.621 38.621 41.763 -3.142 RESID 165 (F): H 7.333 7.333 8.380 -1.047 RESID 166 (T): N 116.657 116.657 113.673 2.984 RESID 166 (T): HA 4.138 4.138 4.601 -0.463 RESID 166 (T): C 171.739 171.739 173.205 -1.466 RESID 166 (T): CA 60.154 60.154 60.182 -0.028 RESID 166 (T): CB 67.148 67.148 70.376 -3.228 RESID 166 (T): H 8.514 8.514 8.336 0.178 RESID 167 (Y): N 127.611 127.611 125.935 1.676 RESID 167 (Y): HA 4.040 4.040 4.575 -0.535 RESID 167 (Y): CA 58.110 58.110 58.764 -0.654 RESID 167 (Y): CB 35.312 35.312 38.830 -3.518 RESID 167 (Y): H 8.995 8.995 8.653 0.342 RESID 168 (R): N 126.847 126.847 125.594 1.253 RESID 168 (R): HA 4.472 4.472 4.327 0.145 RESID 168 (R): C 172.971 172.971 174.073 -1.102 RESID 168 (R): CA 49.948 49.948 53.597 -3.650 RESID 168 (R): CB 30.236 30.236 32.680 -2.444 RESID 168 (R): H 7.205 7.205 7.993 -0.788 RESID 169 (I): N 120.147 120.147 118.477 1.670 RESID 169 (I): HA 4.126 4.126 4.423 -0.297 RESID 169 (I): C 172.031 172.031 175.632 -3.601 RESID 169 (I): CA 58.334 58.334 57.217 1.117 RESID 169 (I): CB 32.957 32.957 39.375 -6.418 RESID 169 (I): H 8.351 8.351 8.117 0.234 RESID 170 (P): HA 3.361 3.361 4.103 -0.742 RESID 170 (P): C 174.623 174.623 178.466 -3.843 RESID 170 (P): CA 64.454 64.454 65.238 -0.784 RESID 170 (P): CB 29.329 29.329 31.457 -2.128 RESID 171 (K): N 113.088 113.088 117.336 -4.248 RESID 171 (K): HA 4.295 4.295 4.073 0.222 RESID 171 (K): C 173.347 173.347 177.627 -4.280 RESID 171 (K): CA 55.167 55.167 58.689 -3.522 RESID 171 (K): CB 30.010 30.010 31.654 -1.645 RESID 171 (K): H 8.334 8.334 8.255 0.079 RESID 172 (K): N 116.602 116.602 116.805 -0.203 RESID 172 (K): HA 4.320 4.320 4.346 -0.026 RESID 172 (K): C 172.867 172.867 175.182 -2.315 RESID 172 (K): CA 51.763 51.763 54.825 -3.062 RESID 172 (K): CB 30.010 30.010 33.092 -3.082 RESID 172 (K): H 7.806 7.806 7.415 0.391 RESID 173 (R): N 121.494 121.494 117.587 3.907 RESID 173 (R): HA 3.404 3.404 3.810 -0.406 RESID 173 (R): C 170.089 170.089 174.976 -4.887 RESID 173 (R): CA 54.713 54.713 56.657 -1.944 RESID 173 (R): CB 26.837 26.837 28.976 -2.139 RESID 173 (R): H 6.852 6.852 7.467 -0.615 N HA C CA CB H RESID 3 (T): -0.494 0.293 -2.590 -1.695 -2.715 0.741 RESID 4 (L): -1.187 -0.131 -2.500 -2.552 -4.183 -0.332 RESID 5 (I): -2.350 -0.044 -1.707 -1.689 -2.424 -0.240 RESID 6 (Q): 0.882 0.080 -2.216 -3.211 -1.716 -0.008 RESID 7 (G): -0.422 ----- -4.027 -2.426 ----- 0.147 RESID 8 (K): -1.980 -0.342 -1.751 -0.817 -2.312 0.745 RESID 9 (K): 0.294 -0.083 -1.889 -2.742 -2.775 -0.110 RESID 10 (I): 4.092 -1.045 -2.556 -2.453 -3.439 -0.561 RESID 11 (V): -2.007 -0.280 -3.437 -2.056 -2.634 -0.336 RESID 12 (N): -2.116 -0.007 ----- -2.980 -2.767 -0.374 RESID 13 (H): -0.053 -0.150 -3.321 -2.868 -0.847 -0.194 RESID 14 (L): -4.223 -0.086 -2.883 -3.579 -2.292 -0.344 RESID 15 (R): -3.296 -0.270 -4.870 -0.846 -2.236 -0.753 RESID 16 (S): -5.300 0.476 -1.669 -5.604 -1.387 -0.867 RESID 17 (R): 3.623 -0.045 0.615 -1.183 -0.988 0.318 RESID 18 (L): 1.416 0.439 -1.623 -2.063 -2.356 1.335 RESID 19 (A): 0.914 0.115 -4.199 -2.978 -0.953 0.033 RESID 20 (F): -6.356 0.542 -3.211 -2.403 -2.118 -0.182 RESID 21 (E): 2.380 -0.178 -2.700 -2.645 -3.629 -1.023 RESID 22 (Y): 0.440 -0.143 -3.063 -2.771 -2.400 -0.313 RESID 23 (N): -0.022 -0.127 -2.266 -3.336 -3.024 -0.424 RESID 24 (G): -0.223 ----- -3.290 -2.393 ----- 0.291 RESID 25 (Q): -1.287 0.065 -4.162 -3.293 -0.505 -0.435 RESID 26 (L): -1.168 -0.092 -3.389 -3.072 -3.483 -0.205 RESID 27 (I): 5.357 -0.256 -1.721 -1.875 -3.607 -0.024 RESID 28 (K): -2.409 -0.215 -2.027 -2.074 -3.167 -0.275 RESID 29 (I): 2.524 -0.326 -0.842 -2.412 -4.002 -0.701 RESID 30 (L): 4.180 -0.944 ----- -0.359 -5.878 0.795 RESID 31 (S): 1.532 -0.196 ----- -2.087 -3.101 -0.228 RESID 32 (K): -4.246 0.070 -3.590 -3.296 -3.784 -0.171 RESID 33 (N): 3.570 0.080 -1.022 -4.078 -4.261 0.100 RESID 34 (I): -1.305 0.108 -1.546 -2.751 -3.260 -0.119 RESID 35 (V): 0.315 -0.036 -1.884 -2.403 -1.421 0.437 RESID 36 (A): -1.100 -0.263 -2.841 -1.268 -3.413 0.297 RESID 37 (V): -3.308 0.134 -1.725 -3.055 -4.438 -0.517 RESID 38 (G): -0.978 ----- -2.481 -2.123 ----- 0.188 RESID 39 (S): -1.600 0.111 ----- -3.106 -3.006 -0.379 RESID 40 (L): 1.109 -0.016 0.479 -1.109 -1.865 0.318 RESID 41 (R): 3.178 -0.167 -3.517 -2.081 -3.566 -0.674 RESID 42 (R): -5.390 -0.535 -5.620 -2.293 -3.362 -0.667 RESID 43 (E): -1.908 -0.353 -1.592 -2.825 -3.960 -0.142 RESID 44 (E): -0.201 -0.285 -5.009 -0.246 -4.916 -0.615 RESID 45 (K): -5.317 -0.543 -1.938 -1.135 -2.899 -0.645 RESID 46 (M): -2.288 0.246 -3.184 -5.055 -4.409 0.087 RESID 47 (L): -4.300 0.022 -3.666 -4.076 -4.430 0.585 RESID 48 (N): 5.161 -0.162 -2.482 -1.228 -4.452 1.245 RESID 49 (D): 2.987 -0.800 ----- -3.459 -4.402 0.047 RESID 50 (V): -4.022 -0.178 -4.734 -1.382 -2.471 -0.711 RESID 51 (D): -1.642 0.210 ----- -3.304 -2.768 0.256 RESID 52 (L): 1.904 -0.308 -4.725 -3.948 -1.790 0.570 RESID 53 (L): 4.988 -0.527 ----- -2.907 -0.892 0.101 RESID 54 (I): 5.447 -0.051 -3.215 -3.836 -1.362 0.076 RESID 55 (I): -2.371 0.086 -2.149 -5.301 -4.978 0.380 RESID 56 (V): 2.825 -0.169 ----- -1.824 -2.207 0.258 RESID 57 (P): ----- -0.132 -2.418 -1.255 -2.224 ----- RESID 58 (E): -3.249 0.244 -3.017 -3.076 -2.940 -1.144 RESID 59 (K): 2.312 -0.090 -1.941 -2.882 -2.877 0.141 RESID 60 (K): -2.426 0.225 -3.755 -3.394 -2.639 0.959 RESID 61 (L): -2.515 0.753 -3.214 -4.569 -1.788 -0.307 RESID 62 (L): 0.313 -0.119 ----- -1.303 -2.794 -0.377 RESID 63 (K): -4.365 -0.104 -6.410 -3.581 -3.339 0.419 RESID 64 (H): -3.044 0.090 -3.104 -4.099 0.499 -0.135 RESID 65 (V): 2.328 -0.351 -2.734 0.142 -2.776 -0.181 RESID 66 (L): -6.138 -0.141 -2.324 -1.856 -4.449 1.286 RESID 67 (P): ----- 0.168 -3.179 -2.283 -3.147 ----- RESID 68 (N): -3.243 0.296 ----- -4.788 -3.365 -0.874 RESID 69 (I): 0.109 0.137 -2.249 -3.001 -3.946 -1.373 RESID 70 (R): -0.680 0.373 -2.094 -2.711 -4.572 -0.019 RESID 71 (I): 0.610 0.005 -2.662 -2.500 -5.153 -0.963 RESID 72 (K): 0.770 -0.068 -2.189 -1.479 -2.038 0.055 RESID 73 (G): 0.355 ----- -2.339 -2.027 ----- 0.218 RESID 74 (L): 0.452 0.301 -1.917 -2.701 -3.424 -0.048 RESID 75 (S): 2.190 0.028 -3.368 -2.299 -3.099 0.449 RESID 76 (F): -0.338 -0.231 -3.909 -2.534 -2.251 0.260 RESID 77 (S): -0.117 -0.204 ----- -3.368 -1.769 0.027 RESID 78 (V): -1.212 -0.097 -1.883 -1.970 -2.927 0.252 RESID 79 (K): 1.070 -0.445 -0.679 -0.461 -6.791 -0.043 RESID 80 (V): -4.428 -0.058 ----- -2.248 -2.390 -0.878 RESID 81 (C): 0.176 -0.067 -4.350 -0.731 -4.340 -0.029 RESID 82 (G): 2.325 ----- -5.985 -5.062 ----- -0.782 RESID 83 (E): -4.356 -0.535 -1.569 -0.573 -1.650 -0.454 RESID 84 (R): -4.272 0.321 -1.964 -4.074 -1.765 0.267 RESID 85 (K): -1.359 0.659 -3.535 -3.705 -1.712 -1.139 RESID 86 (C): 8.814 0.157 -4.914 -4.455 -2.645 0.631 RESID 87 (V): 3.621 0.132 -1.965 -2.724 -3.629 -0.364 RESID 88 (L): 1.742 -0.086 -1.793 -3.430 -4.321 0.561 RESID 89 (F): -1.007 0.297 -1.329 -3.694 -4.984 0.233 RESID 90 (I): 1.490 -0.490 -4.015 -3.543 -2.866 -0.141 RESID 91 (E): -1.160 -0.384 -2.702 -3.025 -4.890 -1.283 RESID 92 (W): 3.120 -0.275 -2.713 -3.821 -3.459 0.414 RESID 93 (E): 3.560 -0.481 -2.683 -2.658 -4.018 -0.288 RESID 94 (K): -4.396 -0.305 -3.217 -1.935 -3.904 0.064 RESID 95 (K): 2.152 0.053 -2.827 -3.059 -2.826 0.378 RESID 96 (T): 1.394 0.201 -1.103 -1.968 -4.001 0.175 RESID 97 (Y): 1.724 -0.022 -3.900 -2.806 -1.108 -0.266 RESID 98 (Q): 2.803 -0.032 -3.985 -2.251 -3.508 -0.357 RESID 99 (L): 4.206 -0.161 -4.285 -2.971 -1.948 0.223 RESID 100 (D): 1.260 0.362 ----- -4.050 -2.397 0.551 RESID 101 (L): -0.518 -0.028 -2.592 -3.288 -2.755 0.530 RESID 102 (F): 0.028 0.321 ----- -3.757 -2.147 0.427 RESID 103 (T): -9.613 0.789 -1.881 -5.705 -0.222 -0.913 RESID 104 (A): -7.098 -0.480 -2.237 -2.633 -1.979 -0.678 RESID 105 (L): 1.079 -0.281 -6.308 -2.050 -3.359 -0.999 RESID 106 (A): 0.962 -0.184 0.219 -1.099 -3.309 -0.168 RESID 107 (E): 1.476 0.131 -2.204 -1.461 -3.027 0.902 RESID 108 (E): -3.491 0.351 ----- -4.245 -2.006 -0.174 RESID 109 (K): -2.132 -0.265 -6.134 -1.276 -2.364 -0.035 RESID 110 (P): ----- -0.510 -4.997 -1.907 -3.620 ----- RESID 111 (Y): -4.605 -0.450 -1.353 -4.017 -3.686 -1.865 RESID 112 (A): 1.958 -0.204 -3.390 -2.884 -2.068 -0.235 RESID 113 (I): -0.286 -0.637 -3.024 0.693 -0.991 0.449 RESID 114 (F): -0.045 0.383 -1.804 -2.042 -0.943 -0.596 RESID 115 (H): -0.714 0.150 -2.627 -1.846 0.031 0.261 RESID 116 (F): -4.579 -0.036 -1.527 -2.500 -2.974 0.451 RESID 117 (T): 1.376 0.308 ----- -2.905 -3.596 -0.007 RESID 118 (G): 0.851 ----- -4.247 -3.175 ----- -1.204 RESID 119 (P): ----- 0.087 -1.948 -2.212 -0.304 ----- RESID 120 (V): -4.031 -0.374 -2.536 -0.585 -3.546 0.826 RESID 121 (S): -1.732 -0.264 ----- -3.018 -3.501 -0.017 RESID 122 (Y): 2.025 0.057 -3.575 -4.568 -1.285 -1.202 RESID 123 (L): -2.327 0.059 -1.861 -2.865 -3.268 0.276 RESID 124 (I): -1.159 0.035 -2.078 -2.205 -2.099 0.366 RESID 125 (R): 0.789 0.147 -1.647 -1.653 -2.158 -0.534 RESID 126 (I): 1.632 0.126 -6.172 -3.852 -3.399 0.291 RESID 127 (R): -0.682 -0.038 -1.691 -1.848 -2.139 0.469 RESID 128 (A): 1.586 -0.010 -2.062 -2.298 -3.068 0.098 RESID 129 (A): -0.899 0.174 -1.107 -2.825 -2.901 -0.139 RESID 130 (L): -0.032 0.253 -2.423 -3.456 -3.074 -0.178 RESID 131 (K): 1.563 0.063 -1.737 -2.019 -2.249 0.365 RESID 132 (K): -0.256 -0.018 -3.393 -2.266 -2.669 -0.444 RESID 133 (K): 1.194 0.027 -4.428 -3.082 -1.506 -0.175 RESID 134 (N): -4.157 0.021 -2.064 -2.031 -2.883 0.186 RESID 135 (Y): -2.193 0.499 -0.824 -3.489 -3.510 -0.894 RESID 136 (K): -1.099 -0.196 -4.081 -2.451 -2.405 0.664 RESID 137 (L): 1.735 0.214 -3.089 -3.860 0.117 0.180 RESID 138 (N): 5.578 -0.169 -2.354 -2.897 -6.713 0.068 RESID 139 (Q): -3.671 -0.488 -4.410 -4.225 -4.843 0.488 RESID 140 (Y): 7.948 -0.031 ----- -3.184 -3.575 1.123 RESID 141 (G): 1.341 ----- -6.503 -3.331 ----- -0.240 RESID 142 (L): -0.883 0.041 -4.921 -3.063 -2.568 -1.064 RESID 143 (F): -0.700 0.105 -2.274 -3.097 0.209 0.173 RESID 144 (K): -2.166 0.551 -2.587 -1.770 -0.765 0.089 RESID 145 (N): -0.313 -0.048 ----- -1.135 -3.348 0.483 RESID 146 (Q): 1.307 0.066 ----- -3.697 -2.709 -0.059 RESID 147 (T): 0.161 0.143 -2.964 -3.342 -1.204 0.326 RESID 148 (L): -0.311 -0.775 -1.777 -1.774 -2.746 -0.045 RESID 149 (V): 2.560 -0.331 -1.902 -1.895 -5.398 -0.042 RESID 150 (P): ----- 0.103 -2.414 -2.826 -5.253 ----- RESID 151 (L): 8.847 -0.388 -1.627 -1.331 -0.377 -0.111 RESID 152 (K): 4.760 0.040 -2.957 -3.817 -4.753 0.491 RESID 153 (I): -3.771 0.003 -1.457 -2.762 -0.828 -0.492 RESID 154 (T): -2.551 -0.050 ----- -2.321 -1.567 1.015 RESID 155 (T): -5.968 0.186 -2.947 -4.660 -0.611 0.048 RESID 156 (E): -1.032 -0.259 ----- -4.464 -2.127 0.379 RESID 157 (K): 1.249 -0.016 -3.041 -1.725 -1.839 -0.049 RESID 158 (E): -1.580 -0.255 -2.926 -2.477 -1.264 -0.428 RESID 159 (L): -1.301 -0.366 -4.906 -2.464 -3.425 -0.506 RESID 160 (I): 1.230 -0.441 -3.324 -2.587 -1.318 -0.694 RESID 161 (K): -2.888 0.184 -0.884 -3.145 -2.893 -0.882 RESID 162 (E): 2.319 -0.100 -2.294 -2.695 -3.729 0.311 RESID 163 (L): -0.780 -0.094 ----- -3.331 -3.286 -0.230 RESID 164 (G): -0.429 ----- -2.101 -2.416 ----- 0.020 RESID 165 (F): 0.252 -0.042 -2.657 -3.197 -3.142 -1.047 RESID 166 (T): 2.984 -0.463 -1.466 -0.028 -3.228 0.178 RESID 167 (Y): 1.676 -0.535 ----- -0.654 -3.518 0.342 RESID 168 (R): 1.253 0.145 -1.102 -3.650 -2.444 -0.788 RESID 169 (I): 1.670 -0.297 -3.601 1.117 -6.418 0.234 RESID 170 (P): ----- -0.742 -3.843 -0.784 -2.128 ----- RESID 171 (K): -4.248 0.222 -4.280 -3.522 -1.645 0.079 RESID 172 (K): -0.203 -0.026 -2.315 -3.062 -3.082 0.391 RESID 173 (R): 3.907 -0.406 -4.887 -1.944 -2.139 -0.615 DATA CS_STAT_INFO N RMS: 2.997 ppm Count: 166 Average Difference: 0.181 +/- 3.000 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 180 Average Difference: 0.066 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 3.133 ppm Count: 148 Average Difference: 2.830 +/- 1.349 ppm DATA CS_STAT_INFO CA RMS: 2.867 ppm Count: 172 Average Difference: 2.621 +/- 1.165 ppm DATA CS_STAT_INFO CB RMS: 3.109 ppm Count: 164 Average Difference: 2.813 +/- 1.329 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 166 Average Difference: 0.068 +/- 0.558 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.190 121.190 118.762 2.428 RESID 2 (L): HA 4.872 4.872 5.055 -0.183 RESID 2 (L): C 171.175 171.175 175.626 -4.451 RESID 2 (L): CA 51.936 51.936 53.846 -1.910 RESID 2 (L): CB 40.888 40.888 44.196 -3.308 RESID 2 (L): H 9.067 9.067 8.499 0.568 RESID 3 (T): N 112.138 112.138 114.736 -2.598 RESID 3 (T): HA 4.942 4.942 4.602 0.340 RESID 3 (T): C 172.982 172.982 175.837 -2.855 RESID 3 (T): CA 58.402 58.402 61.155 -2.753 RESID 3 (T): CB 68.621 68.621 69.936 -1.315 RESID 3 (T): H 8.542 8.542 8.515 0.027 RESID 4 (L): N 121.822 121.822 122.693 -0.871 RESID 4 (L): HA 3.981 3.981 3.990 -0.009 RESID 4 (L): C 175.540 175.540 178.798 -3.258 RESID 4 (L): CA 55.906 55.906 58.497 -2.591 RESID 4 (L): CB 37.757 37.757 41.957 -4.200 RESID 4 (L): H 7.674 7.674 8.327 -0.653 RESID 5 (I): N 114.871 114.871 115.216 -0.345 RESID 5 (I): HA 3.699 3.699 3.683 0.016 RESID 5 (I): C 175.606 175.606 177.910 -2.304 RESID 5 (I): CA 61.459 61.459 64.899 -3.440 RESID 5 (I): CB 35.073 35.073 36.976 -1.903 RESID 5 (I): H 7.698 7.698 8.102 -0.404 RESID 6 (Q): N 121.263 121.263 119.837 1.426 RESID 6 (Q): HA 4.026 4.026 4.061 -0.035 RESID 6 (Q): C 175.895 175.895 178.704 -2.809 RESID 6 (Q): CA 56.026 56.026 58.676 -2.650 RESID 6 (Q): CB 26.426 26.426 28.036 -1.610 RESID 6 (Q): H 7.724 7.724 8.070 -0.346 RESID 7 (G): N 106.718 106.718 108.450 -1.732 RESID 7 (G): C 172.052 172.052 176.116 -4.064 RESID 7 (G): CA 44.696 44.696 47.310 -2.614 RESID 7 (G): H 8.613 8.613 8.951 -0.338 RESID 8 (K): N 120.263 120.263 122.423 -2.160 RESID 8 (K): HA 3.764 3.764 4.075 -0.311 RESID 8 (K): C 176.772 176.772 178.504 -1.732 RESID 8 (K): CA 57.835 57.835 58.684 -0.849 RESID 8 (K): CB 29.780 29.780 32.058 -2.278 RESID 8 (K): H 8.402 8.402 8.126 0.276 RESID 9 (K): N 120.310 120.310 119.936 0.374 RESID 9 (K): HA 4.004 4.004 4.011 -0.007 RESID 9 (K): C 177.064 177.064 178.818 -1.754 RESID 9 (K): CA 57.266 57.266 59.433 -2.167 RESID 9 (K): CB 29.788 29.788 32.496 -2.708 RESID 9 (K): H 7.853 7.853 7.707 0.146 RESID 10 (I): N 121.456 121.456 116.931 4.525 RESID 10 (I): HA 2.761 2.761 3.666 -0.905 RESID 10 (I): C 175.080 175.080 177.589 -2.509 RESID 10 (I): CA 62.706 62.706 64.879 -2.173 RESID 10 (I): CB 34.328 34.328 37.831 -3.503 RESID 10 (I): H 7.932 7.932 8.382 -0.450 RESID 11 (V): N 119.577 119.577 121.540 -1.963 RESID 11 (V): HA 3.172 3.172 3.554 -0.382 RESID 11 (V): C 174.412 174.412 178.078 -3.666 RESID 11 (V): CA 65.427 65.427 66.295 -0.868 RESID 11 (V): CB 28.364 28.364 30.351 -1.987 RESID 11 (V): H 8.082 8.082 8.555 -0.473 RESID 12 (N): N 115.867 115.867 118.404 -2.537 RESID 12 (N): HA 4.289 4.289 4.311 -0.022 RESID 12 (N): CA 53.756 53.756 56.365 -2.609 RESID 12 (N): CB 35.670 35.670 38.219 -2.549 RESID 12 (N): H 7.879 7.879 8.158 -0.279 RESID 13 (H): N 119.426 119.426 120.534 -1.108 RESID 13 (H): HA 4.228 4.228 4.437 -0.209 RESID 13 (H): C 175.080 175.080 177.901 -2.821 RESID 13 (H): CA 56.816 56.816 58.652 -1.836 RESID 13 (H): CB 29.333 29.333 29.735 -0.402 RESID 13 (H): H 7.838 7.838 7.751 0.087 RESID 14 (L): N 115.777 115.777 118.986 -3.209 RESID 14 (L): HA 3.794 3.794 3.945 -0.151 RESID 14 (L): C 176.396 176.396 179.748 -3.352 RESID 14 (L): CA 54.433 54.433 58.083 -3.650 RESID 14 (L): CB 39.472 39.472 41.809 -2.337 RESID 14 (L): H 8.381 8.381 8.644 -0.263 RESID 15 (R): N 115.213 115.213 118.060 -2.847 RESID 15 (R): HA 3.842 3.842 4.110 -0.268 RESID 15 (R): C 173.493 173.493 177.985 -4.492 RESID 15 (R): CA 57.495 57.495 58.629 -1.134 RESID 15 (R): CB 27.320 27.320 29.703 -2.383 RESID 15 (R): H 7.946 7.946 8.735 -0.789 RESID 16 (S): N 108.680 108.680 113.325 -4.645 RESID 16 (S): HA 4.808 4.808 4.471 0.337 RESID 16 (S): C 173.431 173.431 175.146 -1.715 RESID 16 (S): CA 54.776 54.776 60.233 -5.457 RESID 16 (S): CB 61.538 61.538 63.588 -2.050 RESID 16 (S): H 7.020 7.020 7.821 -0.801 RESID 17 (R): N 122.175 122.175 119.780 2.395 RESID 17 (R): HA 4.490 4.490 4.573 -0.083 RESID 17 (R): C 175.623 175.623 175.134 0.489 RESID 17 (R): CA 54.094 54.094 55.603 -1.509 RESID 17 (R): CB 30.153 30.153 31.508 -1.355 RESID 17 (R): H 7.806 7.806 7.492 0.314 RESID 18 (L): N 121.998 121.998 120.604 1.394 RESID 18 (L): HA 4.951 4.951 4.501 0.450 RESID 18 (L): C 173.577 173.577 175.539 -1.962 RESID 18 (L): CA 52.393 52.393 54.710 -2.317 RESID 18 (L): CB 41.783 41.783 43.696 -1.913 RESID 18 (L): H 8.806 8.806 7.540 1.266 RESID 19 (A): N 125.776 125.776 124.670 1.106 RESID 19 (A): HA 5.036 5.036 5.018 0.018 RESID 19 (A): C 171.092 171.092 175.275 -4.183 RESID 19 (A): CA 48.551 48.551 51.606 -3.055 RESID 19 (A): CB 21.215 21.215 22.173 -0.958 RESID 19 (A): H 8.684 8.684 8.685 -0.001 RESID 20 (F): N 113.856 113.856 120.696 -6.840 RESID 20 (F): HA 5.479 5.479 4.972 0.507 RESID 20 (F): C 169.797 169.797 173.022 -3.225 RESID 20 (F): CA 53.416 53.416 55.956 -2.540 RESID 20 (F): CB 39.770 39.770 42.050 -2.280 RESID 20 (F): H 8.827 8.827 9.135 -0.308 RESID 21 (E): N 122.295 122.295 119.634 2.661 RESID 21 (E): HA 4.908 4.908 5.143 -0.235 RESID 21 (E): C 172.052 172.052 174.748 -2.696 RESID 21 (E): CA 52.621 52.621 54.633 -2.011 RESID 21 (E): CB 28.960 28.960 32.534 -3.574 RESID 21 (E): H 7.853 7.853 9.057 -1.204 RESID 22 (Y): N 125.594 125.594 124.690 0.904 RESID 22 (Y): HA 4.738 4.738 4.818 -0.080 RESID 22 (Y): C 172.070 172.070 175.108 -3.038 RESID 22 (Y): CA 53.301 53.301 56.915 -3.614 RESID 22 (Y): CB 38.353 38.353 41.435 -3.082 RESID 22 (Y): H 8.847 8.847 9.095 -0.248 RESID 23 (N): N 127.898 127.898 126.618 1.280 RESID 23 (N): HA 4.039 4.039 4.110 -0.071 RESID 23 (N): C 172.679 172.679 175.072 -2.393 RESID 23 (N): CA 50.694 50.694 53.809 -3.115 RESID 23 (N): CB 34.179 34.179 37.488 -3.309 RESID 23 (N): H 8.991 8.991 9.146 -0.155 RESID 24 (G): N 103.320 103.320 103.000 0.320 RESID 24 (G): C 170.925 170.925 173.988 -3.063 RESID 24 (G): CA 42.653 42.653 44.947 -2.294 RESID 24 (G): H 8.586 8.586 8.156 0.430 RESID 25 (Q): N 119.296 119.296 120.355 -1.059 RESID 25 (Q): HA 4.505 4.505 4.514 -0.009 RESID 25 (Q): C 170.942 170.942 175.045 -4.103 RESID 25 (Q): CA 50.922 50.922 54.162 -3.240 RESID 25 (Q): CB 28.886 28.886 29.785 -0.899 RESID 25 (Q): H 7.625 7.625 8.027 -0.402 RESID 26 (L): N 124.194 124.194 125.157 -0.963 RESID 26 (L): HA 4.391 4.391 4.584 -0.193 RESID 26 (L): C 173.159 173.159 176.569 -3.410 RESID 26 (L): CA 51.717 51.717 54.617 -2.900 RESID 26 (L): CB 39.248 39.248 42.771 -3.523 RESID 26 (L): H 8.450 8.450 8.634 -0.184 RESID 27 (I): N 130.251 130.251 125.154 5.097 RESID 27 (I): HA 3.932 3.932 4.266 -0.334 RESID 27 (I): C 172.407 172.407 174.264 -1.857 RESID 27 (I): CA 57.041 57.041 58.758 -1.716 RESID 27 (I): CB 33.955 33.955 37.727 -3.772 RESID 27 (I): H 8.914 8.914 9.037 -0.123 RESID 28 (K): N 125.650 125.650 127.412 -1.762 RESID 28 (K): HA 4.057 4.057 4.360 -0.303 RESID 28 (K): C 173.952 173.952 175.899 -1.947 RESID 28 (K): CA 54.553 54.553 56.574 -2.021 RESID 28 (K): CB 30.004 30.004 32.587 -2.583 RESID 28 (K): H 8.231 8.231 8.490 -0.259 RESID 29 (I): N 125.802 125.802 121.847 3.955 RESID 29 (I): HA 4.176 4.176 4.576 -0.400 RESID 29 (I): C 173.075 173.075 174.503 -1.428 RESID 29 (I): CA 57.949 57.949 60.057 -2.108 RESID 29 (I): CB 35.222 35.222 38.681 -3.459 RESID 29 (I): H 8.082 8.082 8.610 -0.528 RESID 30 (L): N 128.750 128.750 121.339 7.411 RESID 30 (L): HA 4.259 4.259 5.605 -1.346 RESID 30 (L): CA 52.280 52.280 52.581 -0.301 RESID 30 (L): CB 39.323 39.323 43.719 -4.396 RESID 30 (L): H 8.980 8.980 8.123 0.857 RESID 31 (S): N 117.327 117.327 114.300 3.027 RESID 31 (S): HA 4.139 4.139 4.354 -0.215 RESID 31 (S): CA 58.966 58.966 61.050 -2.084 RESID 31 (S): CB 60.122 60.122 63.074 -2.952 RESID 31 (S): H 8.651 8.651 8.753 -0.102 RESID 32 (K): N 115.443 115.443 119.116 -3.673 RESID 32 (K): HA 4.219 4.219 4.143 0.076 RESID 32 (K): C 173.389 173.389 177.215 -3.826 RESID 32 (K): CA 55.003 55.003 57.996 -2.993 RESID 32 (K): CB 28.513 28.513 32.432 -3.919 RESID 32 (K): H 8.055 8.055 7.977 0.078 RESID 33 (N): N 118.614 118.614 114.054 4.560 RESID 33 (N): HA 4.907 4.907 4.840 0.067 RESID 33 (N): C 173.322 173.322 173.511 -0.189 RESID 33 (N): CA 49.679 49.679 53.501 -3.822 RESID 33 (N): CB 36.117 36.117 41.215 -5.098 RESID 33 (N): H 7.952 7.952 7.916 0.036 RESID 34 (I): N 119.203 119.203 119.185 0.018 RESID 34 (I): HA 4.789 4.789 4.898 -0.109 RESID 34 (I): C 172.867 172.867 174.224 -1.357 RESID 34 (I): CA 58.169 58.169 60.216 -2.047 RESID 34 (I): CB 37.310 37.310 41.389 -4.079 RESID 34 (I): H 7.425 7.425 7.288 0.137 RESID 35 (V): N 128.698 128.698 125.889 2.809 RESID 35 (V): HA 4.346 4.346 4.431 -0.085 RESID 35 (V): C 172.386 172.386 174.441 -2.055 RESID 35 (V): CA 57.727 57.727 60.129 -2.402 RESID 35 (V): CB 32.986 32.986 34.432 -1.446 RESID 35 (V): H 9.546 9.546 9.130 0.416 RESID 36 (A): N 129.945 129.945 130.913 -0.968 RESID 36 (A): HA 4.573 4.573 4.630 -0.057 RESID 36 (A): C 174.036 174.036 176.381 -2.345 RESID 36 (A): CA 50.355 50.355 52.077 -1.722 RESID 36 (A): CB 16.239 16.239 19.300 -3.061 RESID 36 (A): H 8.742 8.742 8.636 0.106 RESID 37 (V): N 116.124 116.124 118.517 -2.393 RESID 37 (V): HA 4.558 4.558 4.504 0.054 RESID 37 (V): C 172.240 172.240 174.559 -2.319 RESID 37 (V): CA 57.153 57.153 60.516 -3.363 RESID 37 (V): CB 30.302 30.302 34.797 -4.495 RESID 37 (V): H 8.395 8.395 8.791 -0.396 RESID 38 (G): N 108.362 108.362 111.760 -3.398 RESID 38 (G): C 171.906 171.906 174.198 -2.292 RESID 38 (G): CA 43.561 43.561 45.629 -2.068 RESID 38 (G): H 8.191 8.191 7.972 0.219 RESID 39 (S): N 116.236 116.236 117.420 -1.184 RESID 39 (S): HA 4.274 4.274 4.153 0.121 RESID 39 (S): CA 58.288 58.288 61.270 -2.982 RESID 39 (S): CB 60.047 60.047 63.164 -3.117 RESID 39 (S): H 8.284 8.284 8.780 -0.496 RESID 40 (L): N 122.630 122.630 121.596 1.034 RESID 40 (L): HA 4.074 4.074 4.099 -0.025 RESID 40 (L): C 178.212 178.212 178.608 -0.396 RESID 40 (L): CA 56.705 56.705 57.718 -1.012 RESID 40 (L): CB 39.994 39.994 41.350 -1.356 RESID 40 (L): H 8.456 8.456 8.079 0.377 RESID 41 (R): N 121.383 121.383 118.356 3.027 RESID 41 (R): HA 3.951 3.951 4.097 -0.146 RESID 41 (R): C 174.245 174.245 177.852 -3.607 RESID 41 (R): CA 56.250 56.250 58.540 -2.290 RESID 41 (R): CB 26.649 26.649 30.045 -3.396 RESID 41 (R): H 6.917 6.917 7.600 -0.683 RESID 42 (R): N 112.879 112.879 118.368 -5.489 RESID 42 (R): HA 3.627 3.627 4.225 -0.598 RESID 42 (R): C 170.006 170.006 175.457 -5.451 RESID 42 (R): CA 54.777 54.777 56.469 -1.692 RESID 42 (R): CB 27.544 27.544 30.961 -3.417 RESID 42 (R): H 6.954 6.954 7.628 -0.674 RESID 43 (E): N 112.553 112.553 114.478 -1.925 RESID 43 (E): HA 3.642 3.642 4.095 -0.453 RESID 43 (E): C 173.159 173.159 174.990 -1.831 RESID 43 (E): CA 54.323 54.323 57.366 -3.043 RESID 43 (E): CB 23.369 23.369 27.360 -3.991 RESID 43 (E): H 7.721 7.721 7.893 -0.172 RESID 44 (E): N 119.124 119.124 119.405 -0.281 RESID 44 (E): HA 4.121 4.121 4.493 -0.372 RESID 44 (E): C 172.115 172.115 177.329 -5.214 RESID 44 (E): CA 54.889 54.889 54.767 0.122 RESID 44 (E): CB 26.202 26.202 31.303 -5.101 RESID 44 (E): H 7.264 7.264 8.150 -0.886 RESID 45 (K): N 115.473 115.473 120.961 -5.488 RESID 45 (K): HA 3.839 3.839 4.143 -0.304 RESID 45 (K): C 174.871 174.871 176.674 -1.803 RESID 45 (K): CA 57.154 57.154 59.320 -2.166 RESID 45 (K): CB 30.451 30.451 33.271 -2.820 RESID 45 (K): H 7.949 7.949 8.750 -0.801 RESID 46 (M): N 115.233 115.233 115.941 -0.708 RESID 46 (M): HA 5.105 5.105 4.906 0.199 RESID 46 (M): C 171.363 171.363 174.172 -2.809 RESID 46 (M): CA 49.675 49.675 54.663 -4.988 RESID 46 (M): CB 31.569 31.569 36.158 -4.589 RESID 46 (M): H 7.650 7.650 7.488 0.162 RESID 47 (L): N 120.733 120.733 121.148 -0.415 RESID 47 (L): HA 4.759 4.759 5.017 -0.258 RESID 47 (L): C 171.364 171.364 175.623 -4.259 RESID 47 (L): CA 49.498 49.498 52.997 -3.499 RESID 47 (L): CB 41.335 41.335 44.672 -3.337 RESID 47 (L): H 9.479 9.479 8.986 0.493 RESID 48 (N): N 123.092 123.092 119.056 4.036 RESID 48 (N): HA 4.530 4.530 4.807 -0.277 RESID 48 (N): C 171.112 171.112 175.026 -3.914 RESID 48 (N): CA 53.078 53.078 54.795 -1.717 RESID 48 (N): CB 35.744 35.744 39.123 -3.379 RESID 48 (N): H 10.097 10.097 8.786 1.311 RESID 49 (D): N 119.467 119.467 116.312 3.155 RESID 49 (D): HA 4.250 4.250 4.883 -0.633 RESID 49 (D): CA 48.890 48.890 52.733 -3.843 RESID 49 (D): CB 38.801 38.801 43.445 -4.644 RESID 49 (D): H 7.760 7.760 7.904 -0.144 RESID 50 (V): N 117.395 117.395 120.944 -3.549 RESID 50 (V): HA 4.072 4.072 4.211 -0.139 RESID 50 (V): C 170.089 170.089 175.164 -5.075 RESID 50 (V): CA 59.990 59.990 62.604 -2.614 RESID 50 (V): CB 30.451 30.451 32.573 -2.122 RESID 50 (V): H 7.772 7.772 8.285 -0.513 RESID 51 (D): N 126.344 126.344 129.054 -2.710 RESID 51 (D): HA 5.450 5.450 5.376 0.074 RESID 51 (D): CA 50.585 50.585 53.875 -3.290 RESID 51 (D): CB 40.739 40.739 43.649 -2.910 RESID 51 (D): H 8.604 8.604 8.475 0.129 RESID 52 (L): N 123.955 123.955 123.486 0.469 RESID 52 (L): HA 4.793 4.793 4.837 -0.044 RESID 52 (L): C 170.298 170.298 175.094 -4.796 RESID 52 (L): CA 50.698 50.698 54.533 -3.835 RESID 52 (L): CB 43.572 43.572 45.215 -1.643 RESID 52 (L): H 9.454 9.454 9.169 0.285 RESID 53 (L): N 125.210 125.210 125.359 -0.149 RESID 53 (L): HA 4.799 4.799 4.693 0.106 RESID 53 (L): CA 50.591 50.591 54.775 -4.184 RESID 53 (L): CB 42.901 42.901 42.857 0.044 RESID 53 (L): H 9.083 9.083 8.881 0.202 RESID 54 (I): N 127.066 127.066 125.782 1.284 RESID 54 (I): HA 4.813 4.813 4.594 0.219 RESID 54 (I): C 172.261 172.261 175.051 -2.790 RESID 54 (I): CA 56.475 56.475 60.700 -4.225 RESID 54 (I): CB 37.012 37.012 38.390 -1.378 RESID 54 (I): H 9.297 9.297 9.256 0.041 RESID 55 (I): N 127.251 127.251 128.946 -1.695 RESID 55 (I): HA 4.679 4.679 4.634 0.045 RESID 55 (I): C 172.867 172.867 174.810 -1.943 RESID 55 (I): CA 55.457 55.457 60.276 -4.819 RESID 55 (I): CB 32.864 32.864 37.971 -5.107 RESID 55 (I): H 9.243 9.243 8.698 0.545 RESID 56 (V): N 129.261 129.261 125.180 4.081 RESID 56 (V): HA 4.294 4.294 4.541 -0.247 RESID 56 (V): CA 56.583 56.583 58.349 -1.766 RESID 56 (V): CB 30.675 30.675 34.071 -3.396 RESID 56 (V): H 9.175 9.175 8.707 0.468 RESID 57 (P): HA 4.345 4.345 4.409 -0.064 RESID 57 (P): C 173.728 173.728 175.949 -2.221 RESID 57 (P): CA 62.249 62.249 63.732 -1.483 RESID 57 (P): CB 30.015 30.015 32.285 -2.270 RESID 58 (E): N 113.921 113.921 117.628 -3.707 RESID 58 (E): HA 4.729 4.729 4.484 0.245 RESID 58 (E): C 173.180 173.180 175.917 -2.737 RESID 58 (E): CA 51.987 51.987 55.374 -3.387 RESID 58 (E): CB 29.787 29.787 32.351 -2.564 RESID 58 (E): H 6.736 6.736 7.777 -1.041 RESID 59 (K): N 126.244 126.244 125.678 0.566 RESID 59 (K): HA 3.840 3.840 3.939 -0.099 RESID 59 (K): C 176.304 176.304 177.764 -1.460 RESID 59 (K): CA 57.420 57.420 59.639 -2.219 RESID 59 (K): CB 29.558 29.558 32.529 -2.971 RESID 59 (K): H 8.921 8.921 8.811 0.110 RESID 60 (K): N 117.478 117.478 118.788 -1.310 RESID 60 (K): HA 4.180 4.180 3.908 0.272 RESID 60 (K): C 174.224 174.224 178.037 -3.813 RESID 60 (K): CA 55.838 55.838 58.312 -2.474 RESID 60 (K): CB 28.886 28.886 31.337 -2.451 RESID 60 (K): H 8.956 8.956 7.832 1.124 RESID 61 (L): N 115.179 115.179 118.173 -2.994 RESID 61 (L): HA 4.181 4.181 3.565 0.616 RESID 61 (L): C 175.686 175.686 179.447 -3.761 RESID 61 (L): CA 52.429 52.429 56.765 -4.336 RESID 61 (L): CB 39.397 39.397 41.507 -2.110 RESID 61 (L): H 7.313 7.313 7.576 -0.263 RESID 62 (L): N 119.327 119.327 119.131 0.196 RESID 62 (L): HA 3.760 3.760 3.891 -0.131 RESID 62 (L): CA 56.715 56.715 58.080 -1.365 RESID 62 (L): CB 39.077 39.077 41.771 -2.694 RESID 62 (L): H 7.326 7.326 7.666 -0.340 RESID 63 (K): N 114.038 114.038 118.282 -4.244 RESID 63 (K): HA 3.924 3.924 4.049 -0.125 RESID 63 (K): C 172.679 172.679 178.965 -6.286 RESID 63 (K): CA 55.159 55.159 58.464 -3.305 RESID 63 (K): CB 28.886 28.886 32.207 -3.321 RESID 63 (K): H 8.123 8.123 7.685 0.438 RESID 64 (H): N 114.797 114.797 118.061 -3.264 RESID 64 (H): HA 4.466 4.466 4.358 0.108 RESID 64 (H): C 173.618 173.618 176.770 -3.152 RESID 64 (H): CA 53.573 53.573 57.924 -4.351 RESID 64 (H): CB 30.461 30.461 29.926 0.535 RESID 64 (H): H 7.601 7.601 7.739 -0.138 RESID 65 (V): N 118.174 118.174 114.665 3.509 RESID 65 (V): HA 2.901 2.901 3.035 -0.134 RESID 65 (V): C 173.605 173.605 176.312 -2.707 RESID 65 (V): CA 63.760 63.760 63.902 -0.142 RESID 65 (V): CB 28.195 28.195 31.308 -3.113 RESID 65 (V): H 6.850 6.850 6.856 -0.006 RESID 66 (L): N 114.018 114.018 119.976 -5.958 RESID 66 (L): HA 4.141 4.141 4.175 -0.034 RESID 66 (L): C 175.101 175.101 177.276 -2.175 RESID 66 (L): CA 55.851 55.851 57.791 -1.940 RESID 66 (L): CB 34.775 34.775 39.766 -4.991 RESID 66 (L): H 8.703 8.703 7.229 1.474 RESID 67 (P): HA 4.439 4.439 4.235 0.204 RESID 67 (P): C 173.863 173.863 177.212 -3.349 RESID 67 (P): CA 62.646 62.646 64.862 -2.216 RESID 67 (P): CB 28.880 28.880 31.948 -3.068 RESID 68 (N): N 111.480 111.480 114.842 -3.362 RESID 68 (N): HA 5.252 5.252 4.933 0.319 RESID 68 (N): CA 48.600 48.600 52.514 -3.914 RESID 68 (N): CB 38.353 38.353 41.360 -3.007 RESID 68 (N): H 7.011 7.011 8.088 -1.077 RESID 69 (I): N 122.641 122.641 122.234 0.407 RESID 69 (I): HA 4.544 4.544 4.412 0.132 RESID 69 (I): C 171.509 171.509 173.815 -2.306 RESID 69 (I): CA 57.205 57.205 60.275 -3.070 RESID 69 (I): CB 36.580 36.580 41.071 -4.490 RESID 69 (I): H 7.151 7.151 8.630 -1.479 RESID 70 (R): N 126.375 126.375 127.907 -1.532 RESID 70 (R): HA 4.755 4.755 4.543 0.212 RESID 70 (R): C 171.802 171.802 173.699 -1.897 RESID 70 (R): CA 50.857 50.857 53.661 -2.804 RESID 70 (R): CB 30.675 30.675 35.343 -4.668 RESID 70 (R): H 8.945 8.945 9.091 -0.146 RESID 71 (I): N 119.088 119.088 119.896 -0.808 RESID 71 (I): HA 4.634 4.634 4.691 -0.057 RESID 71 (I): C 172.804 172.804 175.548 -2.744 RESID 71 (I): CA 57.418 57.418 59.616 -2.198 RESID 71 (I): CB 36.346 36.346 41.634 -5.288 RESID 71 (I): H 7.580 7.580 8.586 -1.006 RESID 72 (K): N 128.132 128.132 125.532 2.600 RESID 72 (K): HA 4.207 4.207 4.370 -0.163 RESID 72 (K): C 174.871 174.871 177.185 -2.314 RESID 72 (K): CA 54.932 54.932 56.623 -1.691 RESID 72 (K): CB 29.777 29.777 31.832 -2.055 RESID 72 (K): H 8.617 8.617 8.598 0.019 RESID 73 (G): N 113.270 113.270 112.790 0.480 RESID 73 (G): C 171.071 171.071 173.924 -2.853 RESID 73 (G): CA 43.606 43.606 45.550 -1.944 RESID 73 (G): H 8.858 8.858 8.785 0.073 RESID 74 (L): N 119.818 119.818 120.021 -0.203 RESID 74 (L): HA 4.930 4.930 4.707 0.223 RESID 74 (L): C 173.034 173.034 175.168 -2.134 RESID 74 (L): CA 51.310 51.310 53.987 -2.677 RESID 74 (L): CB 42.454 42.454 46.337 -3.884 RESID 74 (L): H 7.421 7.421 7.605 -0.184 RESID 75 (S): N 119.707 119.707 117.537 2.170 RESID 75 (S): HA 4.681 4.681 4.658 0.023 RESID 75 (S): C 170.361 170.361 173.646 -3.285 RESID 75 (S): CA 55.617 55.617 57.988 -2.371 RESID 75 (S): CB 61.050 61.050 63.947 -2.897 RESID 75 (S): H 8.965 8.965 8.535 0.430 RESID 76 (F): N 118.818 118.818 120.471 -1.653 RESID 76 (F): HA 5.705 5.705 5.943 -0.238 RESID 76 (F): C 170.716 170.716 174.560 -3.844 RESID 76 (F): CA 53.118 53.118 55.455 -2.337 RESID 76 (F): CB 40.217 40.217 42.704 -2.487 RESID 76 (F): H 8.069 8.069 7.878 0.191 RESID 77 (S): N 114.348 114.348 114.728 -0.380 RESID 77 (S): HA 4.735 4.735 4.879 -0.144 RESID 77 (S): CA 53.572 53.572 57.266 -3.694 RESID 77 (S): CB 63.312 63.312 65.886 -2.574 RESID 77 (S): H 8.976 8.976 8.969 0.007 RESID 78 (V): N 124.421 124.421 123.577 0.844 RESID 78 (V): HA 4.235 4.235 4.272 -0.037 RESID 78 (V): C 173.326 173.326 175.455 -2.129 RESID 78 (V): CA 59.921 59.921 61.680 -1.759 RESID 78 (V): CB 30.004 30.004 33.246 -3.242 RESID 78 (V): H 8.941 8.941 8.691 0.250 RESID 79 (K): N 129.422 129.422 128.568 0.854 RESID 79 (K): HA 4.398 4.398 4.772 -0.374 RESID 79 (K): C 173.702 173.702 174.527 -0.825 RESID 79 (K): CA 54.028 54.028 54.581 -0.553 RESID 79 (K): CB 30.010 30.010 36.916 -6.906 RESID 79 (K): H 9.177 9.177 9.018 0.159 RESID 80 (V): N 116.181 116.181 121.138 -4.957 RESID 80 (V): HA 4.261 4.261 4.256 0.005 RESID 80 (V): CA 58.560 58.560 60.896 -2.336 RESID 80 (V): CB 32.060 32.060 34.562 -2.502 RESID 80 (V): H 7.542 7.542 8.382 -0.840 RESID 81 (C): N 126.647 126.647 126.974 -0.327 RESID 81 (C): HA 4.683 4.683 4.693 -0.010 RESID 81 (C): C 169.797 169.797 173.656 -3.859 RESID 81 (C): CA 56.513 56.513 57.680 -1.167 RESID 81 (C): CB 25.931 25.931 29.351 -3.420 RESID 81 (C): H 8.934 8.934 8.716 0.218 RESID 82 (G): N 117.876 117.876 116.160 1.716 RESID 82 (G): C 168.878 168.878 174.966 -6.088 RESID 82 (G): CA 41.560 41.560 46.349 -4.789 RESID 82 (G): H 8.044 8.044 8.511 -0.467 RESID 83 (E): N 116.633 116.633 121.546 -4.913 RESID 83 (E): HA 3.968 3.968 4.372 -0.404 RESID 83 (E): C 175.936 175.936 177.658 -1.722 RESID 83 (E): CA 56.749 56.749 58.478 -1.729 RESID 83 (E): CB 28.196 28.196 29.765 -1.569 RESID 83 (E): H 8.286 8.286 8.720 -0.434 RESID 84 (R): N 113.342 113.342 116.135 -2.793 RESID 84 (R): HA 4.848 4.848 4.551 0.297 RESID 84 (R): C 173.430 173.430 175.600 -2.170 RESID 84 (R): CA 51.314 51.314 55.258 -3.945 RESID 84 (R): CB 29.334 29.334 30.875 -1.541 RESID 84 (R): H 8.366 8.366 8.334 0.032 RESID 85 (K): N 119.067 119.067 120.519 -1.452 RESID 85 (K): HA 5.200 5.200 4.623 0.577 RESID 85 (K): C 172.031 172.031 175.465 -3.434 RESID 85 (K): CA 52.900 52.900 56.240 -3.340 RESID 85 (K): CB 32.729 32.729 34.263 -1.534 RESID 85 (K): H 6.794 6.794 7.858 -1.064 RESID 86 (C): N 127.355 127.355 118.044 9.311 RESID 86 (C): HA 4.926 4.926 4.727 0.199 RESID 86 (C): C 168.043 168.043 172.871 -4.828 RESID 86 (C): CA 53.124 53.124 57.679 -4.555 RESID 86 (C): CB 28.422 28.422 31.334 -2.912 RESID 86 (C): H 9.257 9.257 8.478 0.779 RESID 87 (V): N 125.351 125.351 121.449 3.902 RESID 87 (V): HA 4.705 4.705 4.461 0.244 RESID 87 (V): C 171.864 171.864 173.706 -1.842 RESID 87 (V): CA 59.016 59.016 61.718 -2.702 RESID 87 (V): CB 31.144 31.144 35.153 -4.009 RESID 87 (V): H 8.627 8.627 8.906 -0.279 RESID 88 (L): N 127.342 127.342 124.998 2.344 RESID 88 (L): HA 5.324 5.324 5.355 -0.031 RESID 88 (L): C 172.992 172.992 174.757 -1.765 RESID 88 (L): CA 50.172 50.172 53.546 -3.374 RESID 88 (L): CB 42.700 42.700 47.141 -4.441 RESID 88 (L): H 9.566 9.566 9.027 0.539 RESID 89 (F): N 119.585 119.585 120.233 -0.648 RESID 89 (F): HA 5.605 5.605 5.237 0.368 RESID 89 (F): C 174.224 174.224 175.239 -1.015 RESID 89 (F): CA 53.119 53.119 56.943 -3.824 RESID 89 (F): CB 37.031 37.031 42.377 -5.346 RESID 89 (F): H 8.928 8.928 8.815 0.113 RESID 90 (I): N 118.580 118.580 117.476 1.104 RESID 90 (I): HA 5.129 5.129 5.577 -0.448 RESID 90 (I): C 170.904 170.904 174.762 -3.858 RESID 90 (I): CA 56.296 56.296 59.647 -3.351 RESID 90 (I): CB 38.617 38.617 41.336 -2.719 RESID 90 (I): H 9.351 9.351 9.369 -0.018 RESID 91 (E): N 122.976 122.976 124.010 -1.034 RESID 91 (E): HA 5.160 5.160 5.165 -0.005 RESID 91 (E): C 172.867 172.867 175.595 -2.728 RESID 91 (E): CA 52.217 52.217 54.868 -2.651 RESID 91 (E): CB 27.975 27.975 32.636 -4.661 RESID 91 (E): H 8.149 8.149 9.228 -1.079 RESID 92 (W): N 126.743 126.743 122.126 4.617 RESID 92 (W): HA 4.850 4.850 5.197 -0.347 RESID 92 (W): C 172.240 172.240 175.375 -3.135 RESID 92 (W): CA 53.806 53.806 56.696 -2.890 RESID 92 (W): CB 28.662 28.662 31.924 -3.261 RESID 92 (W): H 9.313 9.313 8.607 0.706 RESID 93 (E): N 126.797 126.797 121.621 5.176 RESID 93 (E): HA 3.474 3.474 4.010 -0.536 RESID 93 (E): C 172.908 172.908 175.816 -2.908 RESID 93 (E): CA 54.477 54.477 57.202 -2.725 RESID 93 (E): CB 24.124 24.124 28.282 -4.158 RESID 93 (E): H 8.797 8.797 9.062 -0.265 RESID 94 (K): N 108.122 108.122 111.012 -2.890 RESID 94 (K): HA 3.698 3.698 3.990 -0.292 RESID 94 (K): C 172.637 172.637 175.791 -3.154 RESID 94 (K): CA 55.159 55.159 57.140 -1.981 RESID 94 (K): CB 26.840 26.840 30.660 -3.820 RESID 94 (K): H 8.537 8.537 8.523 0.014 RESID 95 (K): N 120.999 120.999 118.922 2.077 RESID 95 (K): HA 4.560 4.560 4.562 -0.002 RESID 95 (K): C 171.572 171.572 174.457 -2.885 RESID 95 (K): CA 51.985 51.985 54.903 -2.918 RESID 95 (K): CB 32.730 32.730 35.666 -2.936 RESID 95 (K): H 7.820 7.820 7.583 0.237 RESID 96 (T): N 115.342 115.342 113.377 1.965 RESID 96 (T): HA 5.254 5.254 4.929 0.325 RESID 96 (T): C 171.518 171.518 172.965 -1.447 RESID 96 (T): CA 58.781 58.781 60.240 -1.459 RESID 96 (T): CB 67.391 67.391 71.057 -3.666 RESID 96 (T): H 7.781 7.781 7.749 0.032 RESID 97 (Y): N 123.430 123.430 121.653 1.777 RESID 97 (Y): HA 4.760 4.760 4.802 -0.042 RESID 97 (Y): C 170.444 170.444 174.070 -3.626 RESID 97 (Y): CA 53.354 53.354 56.902 -3.548 RESID 97 (Y): CB 39.756 39.756 42.638 -2.882 RESID 97 (Y): H 9.020 9.020 9.132 -0.112 RESID 98 (Q): N 122.635 122.635 121.198 1.437 RESID 98 (Q): HA 4.656 4.656 4.850 -0.194 RESID 98 (Q): C 169.901 169.901 173.584 -3.683 RESID 98 (Q): CA 52.894 52.894 54.764 -1.870 RESID 98 (Q): CB 27.974 27.974 32.050 -4.076 RESID 98 (Q): H 8.695 8.695 8.972 -0.277 RESID 99 (L): N 130.510 130.510 127.031 3.479 RESID 99 (L): HA 4.959 4.959 5.252 -0.293 RESID 99 (L): C 169.895 169.895 174.268 -4.373 RESID 99 (L): CA 50.180 50.180 53.182 -3.002 RESID 99 (L): CB 43.146 43.146 44.999 -1.853 RESID 99 (L): H 9.206 9.206 9.047 0.159 RESID 100 (D): N 129.093 129.093 128.067 1.026 RESID 100 (D): HA 5.105 5.105 4.697 0.408 RESID 100 (D): CA 49.501 49.501 53.549 -4.048 RESID 100 (D): CB 39.994 39.994 42.170 -2.176 RESID 100 (D): H 9.060 9.060 8.894 0.166 RESID 101 (L): N 119.756 119.756 119.198 0.558 RESID 101 (L): HA 5.192 5.192 5.283 -0.091 RESID 101 (L): C 171.718 171.718 174.347 -2.629 RESID 101 (L): CA 49.501 49.501 53.169 -3.668 RESID 101 (L): CB 42.006 42.006 44.862 -2.857 RESID 101 (L): H 8.536 8.536 7.927 0.609 RESID 102 (F): N 119.803 119.803 120.072 -0.269 RESID 102 (F): HA 5.324 5.324 4.958 0.366 RESID 102 (F): CA 52.215 52.215 56.178 -3.962 RESID 102 (F): CB 39.528 39.528 42.318 -2.790 RESID 102 (F): H 8.733 8.733 8.624 0.109 RESID 103 (T): N 107.681 107.681 117.593 -9.912 RESID 103 (T): HA 5.646 5.646 4.910 0.736 RESID 103 (T): C 172.052 172.052 174.127 -2.075 RESID 103 (T): CA 55.611 55.611 60.666 -5.055 RESID 103 (T): CB 69.217 69.217 69.013 0.204 RESID 103 (T): H 7.940 7.940 8.685 -0.745 RESID 104 (A): N 121.958 121.958 128.326 -6.368 RESID 104 (A): HA 4.573 4.573 4.798 -0.225 RESID 104 (A): C 172.992 172.992 174.883 -1.891 RESID 104 (A): CA 47.683 47.683 50.033 -2.350 RESID 104 (A): CB 20.951 20.951 22.340 -1.389 RESID 104 (A): H 8.651 8.651 9.122 -0.471 RESID 105 (L): N 120.296 120.296 118.959 1.337 RESID 105 (L): HA 4.934 4.934 5.158 -0.224 RESID 105 (L): C 172.031 172.031 178.859 -6.828 RESID 105 (L): CA 50.859 50.859 53.362 -2.503 RESID 105 (L): CB 40.201 40.201 43.854 -3.653 RESID 105 (L): H 8.351 8.351 8.366 -0.015 RESID 106 (A): N 124.152 124.152 124.112 0.040 RESID 106 (A): HA 3.827 3.827 4.027 -0.200 RESID 106 (A): C 178.338 178.338 179.111 -0.773 RESID 106 (A): CA 54.032 54.032 55.227 -1.195 RESID 106 (A): CB 15.507 15.507 18.541 -3.034 RESID 106 (A): H 8.068 8.068 8.465 -0.397 RESID 107 (E): N 115.897 115.897 114.384 1.513 RESID 107 (E): HA 4.261 4.261 4.074 0.187 RESID 107 (E): C 174.892 174.892 176.581 -1.689 RESID 107 (E): CA 56.292 56.292 57.607 -1.315 RESID 107 (E): CB 26.159 26.159 28.856 -2.697 RESID 107 (E): H 9.664 9.664 8.572 1.092 RESID 108 (E): N 115.684 115.684 119.389 -3.705 RESID 108 (E): HA 4.512 4.512 4.317 0.195 RESID 108 (E): CA 52.671 52.671 54.936 -2.265 RESID 108 (E): CB 27.747 27.747 28.944 -1.197 RESID 108 (E): H 7.632 7.632 7.928 -0.296 RESID 109 (K): N 119.324 119.324 121.963 -2.639 RESID 109 (K): HA 3.843 3.843 4.246 -0.403 RESID 109 (K): C 169.839 169.839 175.965 -6.126 RESID 109 (K): CA 60.592 60.592 61.876 -1.284 RESID 109 (K): CB 28.655 28.655 31.102 -2.447 RESID 109 (K): H 7.552 7.552 7.334 0.218 RESID 110 (P): HA 3.925 3.925 4.478 -0.553 RESID 110 (P): C 174.285 174.285 179.353 -5.068 RESID 110 (P): CA 63.998 63.998 65.772 -1.774 RESID 110 (P): CB 27.747 27.747 31.419 -3.672 RESID 111 (Y): N 114.378 114.378 118.676 -4.298 RESID 111 (Y): HA 3.830 3.830 4.261 -0.431 RESID 111 (Y): C 176.584 176.584 177.942 -1.358 RESID 111 (Y): CA 56.745 56.745 60.577 -3.832 RESID 111 (Y): CB 33.638 33.638 36.968 -3.330 RESID 111 (Y): H 6.388 6.388 8.481 -2.093 RESID 112 (A): N 124.190 124.190 121.886 2.304 RESID 112 (A): HA 3.899 3.899 4.089 -0.190 RESID 112 (A): C 176.208 176.208 179.674 -3.466 RESID 112 (A): CA 52.667 52.667 55.376 -2.709 RESID 112 (A): CB 16.420 16.420 18.365 -1.945 RESID 112 (A): H 8.620 8.620 7.747 0.873 RESID 113 (I): N 118.663 118.663 119.002 -0.339 RESID 113 (I): HA 3.326 3.326 3.913 -0.587 RESID 113 (I): C 175.477 175.477 178.584 -3.107 RESID 113 (I): CA 64.221 64.221 63.571 0.650 RESID 113 (I): CB 35.664 35.664 36.705 -1.041 RESID 113 (I): H 8.640 8.640 7.954 0.686 RESID 114 (F): N 121.946 121.946 121.980 -0.034 RESID 114 (F): HA 4.550 4.550 4.185 0.365 RESID 114 (F): C 175.372 175.372 177.292 -1.920 RESID 114 (F): CA 59.451 59.451 61.349 -1.898 RESID 114 (F): CB 37.723 37.723 38.682 -0.959 RESID 114 (F): H 7.777 7.777 8.697 -0.920 RESID 115 (H): N 118.270 118.270 118.796 -0.526 RESID 115 (H): HA 3.920 3.920 3.825 0.095 RESID 115 (H): C 174.328 174.328 176.894 -2.566 RESID 115 (H): CA 57.425 57.425 59.261 -1.836 RESID 115 (H): CB 30.010 30.010 30.219 -0.209 RESID 115 (H): H 8.276 8.276 7.959 0.317 RESID 116 (F): N 109.884 109.884 114.497 -4.613 RESID 116 (F): HA 4.440 4.440 4.443 -0.003 RESID 116 (F): C 174.850 174.850 176.623 -1.773 RESID 116 (F): CA 57.199 57.199 59.630 -2.431 RESID 116 (F): CB 34.997 34.997 38.266 -3.269 RESID 116 (F): H 8.614 8.614 8.103 0.511 RESID 117 (T): N 116.995 116.995 115.321 1.674 RESID 117 (T): HA 4.309 4.309 4.003 0.306 RESID 117 (T): CA 64.224 64.224 66.087 -1.863 RESID 117 (T): CB 65.341 65.341 69.164 -3.823 RESID 117 (T): H 7.623 7.623 7.697 -0.074 RESID 118 (G): N 106.807 106.807 105.774 1.033 RESID 118 (G): C 167.625 167.625 171.949 -4.324 RESID 118 (G): CA 41.569 41.569 44.736 -3.167 RESID 118 (G): H 6.897 6.897 8.143 -1.246 RESID 119 (P): HA 4.668 4.668 4.577 0.091 RESID 119 (P): C 174.690 174.690 176.904 -2.214 RESID 119 (P): CA 60.373 60.373 62.421 -2.048 RESID 119 (P): CB 32.051 32.051 32.147 -0.096 RESID 120 (V): N 122.263 122.263 127.015 -4.752 RESID 120 (V): HA 3.025 3.025 3.413 -0.388 RESID 120 (V): C 174.670 174.670 177.254 -2.584 RESID 120 (V): CA 64.901 64.901 65.269 -0.368 RESID 120 (V): CB 28.422 28.422 31.963 -3.541 RESID 120 (V): H 9.418 9.418 8.493 0.925 RESID 121 (S): N 113.164 113.164 115.148 -1.984 RESID 121 (S): HA 3.815 3.815 4.057 -0.242 RESID 121 (S): CA 58.791 58.791 61.161 -2.370 RESID 121 (S): CB 58.548 58.548 62.182 -3.634 RESID 121 (S): H 8.380 8.380 8.260 0.120 RESID 122 (Y): N 124.525 124.525 123.312 1.213 RESID 122 (Y): HA 4.177 4.177 4.133 0.044 RESID 122 (Y): C 173.262 173.262 176.860 -3.598 RESID 122 (Y): CA 56.524 56.524 60.944 -4.420 RESID 122 (Y): CB 36.811 36.811 38.243 -1.432 RESID 122 (Y): H 6.441 6.441 7.642 -1.201 RESID 123 (L): N 117.017 117.017 119.175 -2.158 RESID 123 (L): HA 3.506 3.506 3.617 -0.111 RESID 123 (L): C 176.772 176.772 178.786 -2.014 RESID 123 (L): CA 54.702 54.702 57.684 -2.982 RESID 123 (L): CB 37.952 37.952 41.108 -3.156 RESID 123 (L): H 7.416 7.416 7.398 0.018 RESID 124 (I): N 117.820 117.820 119.106 -1.286 RESID 124 (I): HA 3.502 3.502 3.557 -0.055 RESID 124 (I): C 175.957 175.957 178.522 -2.565 RESID 124 (I): CA 62.871 62.871 64.178 -1.307 RESID 124 (I): CB 35.225 35.225 36.085 -0.860 RESID 124 (I): H 8.440 8.440 7.873 0.567 RESID 125 (R): N 120.740 120.740 119.036 1.704 RESID 125 (R): HA 4.103 4.103 3.994 0.109 RESID 125 (R): C 176.813 176.813 179.031 -2.218 RESID 125 (R): CA 56.973 56.973 58.378 -1.405 RESID 125 (R): CB 27.288 27.288 29.467 -2.179 RESID 125 (R): H 7.086 7.086 7.724 -0.638 RESID 126 (I): N 122.126 122.126 121.480 0.646 RESID 126 (I): HA 3.413 3.413 3.397 0.016 RESID 126 (I): C 171.718 171.718 177.747 -6.029 RESID 126 (I): CA 59.917 59.917 63.300 -3.383 RESID 126 (I): CB 33.627 33.627 37.108 -3.481 RESID 126 (I): H 7.811 7.811 8.006 -0.195 RESID 127 (R): N 119.063 119.063 119.589 -0.526 RESID 127 (R): HA 3.913 3.913 3.907 0.006 RESID 127 (R): C 177.001 177.001 178.989 -1.988 RESID 127 (R): CA 57.659 57.659 59.535 -1.877 RESID 127 (R): CB 27.521 27.521 29.662 -2.141 RESID 127 (R): H 8.807 8.807 8.460 0.347 RESID 128 (A): N 122.268 122.268 121.519 0.749 RESID 128 (A): HA 4.182 4.182 4.128 0.054 RESID 128 (A): C 177.502 177.502 179.450 -1.948 RESID 128 (A): CA 52.443 52.443 54.969 -2.526 RESID 128 (A): CB 15.059 15.059 18.067 -3.008 RESID 128 (A): H 7.987 7.987 7.904 0.083 RESID 129 (A): N 121.273 121.273 121.780 -0.507 RESID 129 (A): HA 4.265 4.265 4.049 0.216 RESID 129 (A): C 178.735 178.735 179.930 -1.195 RESID 129 (A): CA 52.226 52.226 55.117 -2.891 RESID 129 (A): CB 15.512 15.512 18.405 -2.893 RESID 129 (A): H 7.528 7.528 7.865 -0.337 RESID 130 (L): N 118.557 118.557 118.346 0.211 RESID 130 (L): HA 4.205 4.205 3.954 0.251 RESID 130 (L): C 177.106 177.106 179.555 -2.449 RESID 130 (L): CA 54.709 54.709 58.185 -3.476 RESID 130 (L): CB 38.618 38.618 41.639 -3.021 RESID 130 (L): H 8.388 8.388 8.585 -0.197 RESID 131 (K): N 121.673 121.673 120.723 0.950 RESID 131 (K): HA 4.271 4.271 4.186 0.085 RESID 131 (K): C 177.440 177.440 179.830 -2.390 RESID 131 (K): CA 56.753 56.753 59.031 -2.278 RESID 131 (K): CB 29.557 29.557 31.970 -2.413 RESID 131 (K): H 8.325 8.325 8.198 0.127 RESID 132 (K): N 117.933 117.933 119.034 -1.101 RESID 132 (K): HA 4.158 4.158 4.151 0.007 RESID 132 (K): C 174.642 174.642 177.837 -3.195 RESID 132 (K): CA 56.065 56.065 58.703 -2.638 RESID 132 (K): CB 29.557 29.557 32.084 -2.527 RESID 132 (K): H 7.342 7.342 8.139 -0.797 RESID 133 (K): N 116.405 116.405 115.412 0.993 RESID 133 (K): HA 4.417 4.417 4.370 0.047 RESID 133 (K): C 171.781 171.781 176.344 -4.563 RESID 133 (K): CA 52.443 52.443 55.721 -3.278 RESID 133 (K): CB 30.465 30.465 32.119 -1.654 RESID 133 (K): H 7.373 7.373 7.596 -0.223 RESID 134 (N): N 112.355 112.355 116.148 -3.793 RESID 134 (N): HA 4.339 4.339 4.365 -0.026 RESID 134 (N): C 171.133 171.133 173.216 -2.083 RESID 134 (N): CA 51.993 51.993 54.101 -2.108 RESID 134 (N): CB 34.091 34.091 36.946 -2.855 RESID 134 (N): H 7.969 7.969 7.849 0.120 RESID 135 (Y): N 114.995 114.995 118.291 -3.296 RESID 135 (Y): HA 5.705 5.705 4.961 0.744 RESID 135 (Y): C 173.556 173.556 174.422 -0.866 RESID 135 (Y): CA 53.351 53.351 57.448 -4.097 RESID 135 (Y): CB 39.756 39.756 42.671 -2.915 RESID 135 (Y): H 7.748 7.748 8.615 -0.867 RESID 136 (K): N 121.899 121.899 122.249 -0.350 RESID 136 (K): HA 4.636 4.636 4.823 -0.187 RESID 136 (K): C 170.632 170.632 174.862 -4.230 RESID 136 (K): CA 52.452 52.452 54.876 -2.424 RESID 136 (K): CB 33.182 33.182 35.431 -2.249 RESID 136 (K): H 9.319 9.319 8.882 0.437 RESID 137 (L): N 126.698 126.698 127.612 -0.914 RESID 137 (L): HA 5.372 5.372 4.624 0.748 RESID 137 (L): C 172.679 172.679 175.273 -2.594 RESID 137 (L): CA 50.631 50.631 54.986 -4.355 RESID 137 (L): CB 44.069 44.069 43.562 0.507 RESID 137 (L): H 8.856 8.856 8.874 -0.018 RESID 138 (N): N 125.299 125.299 123.331 1.968 RESID 138 (N): HA 4.750 4.750 5.028 -0.278 RESID 138 (N): C 172.198 172.198 174.577 -2.379 RESID 138 (N): CA 49.727 49.727 53.030 -3.303 RESID 138 (N): CB 35.446 35.446 42.587 -7.141 RESID 138 (N): H 8.856 8.856 8.567 0.289 RESID 139 (Q): N 116.462 116.462 119.374 -2.912 RESID 139 (Q): HA 3.538 3.538 4.333 -0.795 RESID 139 (Q): C 171.363 171.363 174.513 -3.150 RESID 139 (Q): CA 54.480 54.480 56.805 -2.325 RESID 139 (Q): CB 23.668 23.668 28.207 -4.539 RESID 139 (Q): H 9.317 9.317 8.704 0.613 RESID 140 (Y): N 120.138 120.138 113.088 7.050 RESID 140 (Y): HA 4.507 4.507 4.649 -0.142 RESID 140 (Y): CA 54.480 54.480 57.548 -3.068 RESID 140 (Y): CB 35.452 35.452 39.877 -4.425 RESID 140 (Y): H 8.590 8.590 7.504 1.086 RESID 141 (G): N 105.529 105.529 105.298 0.231 RESID 141 (G): C 165.370 165.370 171.873 -6.503 RESID 141 (G): CA 41.566 41.566 45.242 -3.676 RESID 141 (G): H 7.236 7.236 7.611 -0.375 RESID 142 (L): N 119.237 119.237 120.621 -1.384 RESID 142 (L): HA 4.947 4.947 5.186 -0.239 RESID 142 (L): C 169.860 169.860 174.901 -5.041 RESID 142 (L): CA 50.180 50.180 52.982 -2.802 RESID 142 (L): CB 42.700 42.700 44.501 -1.801 RESID 142 (L): H 7.516 7.516 8.585 -1.069 RESID 143 (F): N 122.506 122.506 125.592 -3.086 RESID 143 (F): HA 5.096 5.096 4.939 0.157 RESID 143 (F): C 172.470 172.470 174.871 -2.401 RESID 143 (F): CA 53.571 53.571 57.078 -3.507 RESID 143 (F): CB 40.430 40.430 39.972 0.458 RESID 143 (F): H 9.403 9.403 9.652 -0.249 RESID 144 (K): N 122.899 122.899 125.439 -2.540 RESID 144 (K): HA 4.683 4.683 4.480 0.203 RESID 144 (K): C 174.224 174.224 176.875 -2.651 RESID 144 (K): CA 52.670 52.670 54.190 -1.520 RESID 144 (K): CB 31.598 31.598 32.508 -0.910 RESID 144 (K): H 8.931 8.931 9.081 -0.150 RESID 145 (N): N 126.562 126.562 126.610 -0.048 RESID 145 (N): HA 4.250 4.250 4.487 -0.237 RESID 145 (N): CA 53.223 53.223 54.445 -1.222 RESID 145 (N): CB 34.577 34.577 37.399 -2.822 RESID 145 (N): H 9.225 9.225 8.868 0.357 RESID 146 (Q): N 112.109 112.109 110.021 2.088 RESID 146 (Q): HA 3.990 3.990 3.892 0.098 RESID 146 (Q): CA 54.316 54.316 57.914 -3.598 RESID 146 (Q): CB 25.019 25.019 27.483 -2.463 RESID 146 (Q): H 8.869 8.869 8.706 0.163 RESID 147 (T): N 116.974 116.974 117.448 -0.474 RESID 147 (T): HA 4.560 4.560 4.373 0.187 RESID 147 (T): C 170.444 170.444 173.409 -2.965 RESID 147 (T): CA 59.235 59.235 63.183 -3.948 RESID 147 (T): CB 68.081 68.081 69.360 -1.279 RESID 147 (T): H 8.018 8.018 7.859 0.159 RESID 148 (L): N 130.060 130.060 130.534 -0.474 RESID 148 (L): HA 3.652 3.652 4.418 -0.766 RESID 148 (L): C 173.952 173.952 175.653 -1.701 RESID 148 (L): CA 53.120 53.120 54.878 -1.758 RESID 148 (L): CB 39.982 39.982 42.714 -2.732 RESID 148 (L): H 8.717 8.717 8.747 -0.030 RESID 149 (V): N 130.244 130.244 127.269 2.975 RESID 149 (V): HA 4.222 4.222 4.607 -0.385 RESID 149 (V): C 172.094 172.094 173.903 -1.809 RESID 149 (V): CA 56.970 56.970 58.478 -1.508 RESID 149 (V): CB 29.780 29.780 34.556 -4.776 RESID 149 (V): H 9.015 9.015 9.117 -0.102 RESID 150 (P): HA 4.534 4.534 4.472 0.062 RESID 150 (P): C 173.323 173.323 175.874 -2.551 RESID 150 (P): CA 59.697 59.697 62.066 -2.369 RESID 150 (P): CB 27.064 27.064 32.306 -5.242 RESID 151 (L): N 123.695 123.695 117.841 5.854 RESID 151 (L): HA 4.395 4.395 4.564 -0.169 RESID 151 (L): C 174.892 174.892 177.108 -2.216 RESID 151 (L): CA 51.545 51.545 53.993 -2.449 RESID 151 (L): CB 42.476 42.476 41.632 0.844 RESID 151 (L): H 7.941 7.941 8.174 -0.233 RESID 152 (K): N 126.881 126.881 121.988 4.893 RESID 152 (K): HA 4.505 4.505 4.475 0.030 RESID 152 (K): C 172.261 172.261 175.181 -2.920 RESID 152 (K): CA 52.335 52.335 56.001 -3.666 RESID 152 (K): CB 27.594 27.594 31.783 -4.189 RESID 152 (K): H 9.306 9.306 8.773 0.533 RESID 153 (I): N 114.198 114.198 115.583 -1.385 RESID 153 (I): HA 4.584 4.584 4.387 0.197 RESID 153 (I): C 173.075 173.075 173.639 -0.564 RESID 153 (I): CA 56.304 56.304 59.538 -3.235 RESID 153 (I): CB 39.979 39.979 40.562 -0.583 RESID 153 (I): H 7.154 7.154 7.480 -0.326 RESID 154 (T): N 111.055 111.055 112.577 -1.522 RESID 154 (T): HA 4.539 4.539 4.515 0.024 RESID 154 (T): CA 59.704 59.704 61.672 -1.968 RESID 154 (T): CB 68.529 68.529 70.031 -1.502 RESID 154 (T): H 9.370 9.370 8.327 1.043 RESID 155 (T): N 111.163 111.163 117.128 -5.965 RESID 155 (T): HA 4.899 4.899 4.683 0.216 RESID 155 (T): C 172.081 172.081 175.279 -3.198 RESID 155 (T): CA 56.519 56.519 61.427 -4.908 RESID 155 (T): CB 70.667 70.667 70.676 -0.009 RESID 155 (T): H 7.692 7.692 7.786 -0.094 RESID 156 (E): N 123.371 123.371 123.897 -0.526 RESID 156 (E): HA 3.758 3.758 4.048 -0.290 RESID 156 (E): CA 56.758 56.758 61.498 -4.739 RESID 156 (E): CB 26.873 26.873 28.957 -2.084 RESID 156 (E): H 9.411 9.411 9.063 0.348 RESID 157 (K): N 119.344 119.344 118.410 0.934 RESID 157 (K): HA 3.791 3.791 3.975 -0.184 RESID 157 (K): C 175.957 175.957 179.063 -3.106 RESID 157 (K): CA 57.879 57.879 59.643 -1.764 RESID 157 (K): CB 29.768 29.768 31.669 -1.901 RESID 157 (K): H 8.238 8.238 8.405 -0.167 RESID 158 (E): N 117.820 117.820 119.339 -1.519 RESID 158 (E): HA 3.849 3.849 4.079 -0.230 RESID 158 (E): C 176.131 176.131 179.164 -3.033 RESID 158 (E): CA 56.296 56.296 59.454 -3.158 RESID 158 (E): CB 27.519 27.519 28.987 -1.468 RESID 158 (E): H 7.581 7.581 8.133 -0.552 RESID 159 (L): N 120.044 120.044 121.026 -0.982 RESID 159 (L): HA 3.637 3.637 4.027 -0.390 RESID 159 (L): C 173.681 173.681 178.490 -4.809 RESID 159 (L): CA 55.843 55.843 58.165 -2.322 RESID 159 (L): CB 38.381 38.381 41.792 -3.411 RESID 159 (L): H 7.576 7.576 8.078 -0.502 RESID 160 (I): N 117.708 117.708 116.688 1.020 RESID 160 (I): HA 3.182 3.182 3.556 -0.374 RESID 160 (I): C 174.328 174.328 177.639 -3.311 RESID 160 (I): CA 62.868 62.868 65.062 -2.194 RESID 160 (I): CB 35.893 35.893 37.316 -1.423 RESID 160 (I): H 7.823 7.823 8.450 -0.627 RESID 161 (K): N 117.822 117.822 119.542 -1.720 RESID 161 (K): HA 4.214 4.214 4.279 -0.065 RESID 161 (K): C 178.212 178.212 178.887 -0.675 RESID 161 (K): CA 56.516 56.516 58.673 -2.157 RESID 161 (K): CB 29.333 29.333 32.078 -2.745 RESID 161 (K): H 7.435 7.435 8.456 -1.021 RESID 162 (E): N 121.391 121.391 120.469 0.922 RESID 162 (E): HA 3.960 3.960 4.110 -0.150 RESID 162 (E): C 175.978 175.978 177.744 -1.766 RESID 162 (E): CA 55.832 55.832 58.355 -2.523 RESID 162 (E): CB 26.156 26.156 29.395 -3.239 RESID 162 (E): H 8.255 8.255 7.848 0.407 RESID 163 (L): N 116.062 116.062 116.255 -0.193 RESID 163 (L): HA 3.949 3.949 3.963 -0.014 RESID 163 (L): CA 52.671 52.671 55.977 -3.306 RESID 163 (L): CB 39.530 39.530 42.618 -3.088 RESID 163 (L): H 7.833 7.833 8.018 -0.185 RESID 164 (G): N 104.226 104.226 104.152 0.074 RESID 164 (G): C 171.697 171.697 173.866 -2.169 RESID 164 (G): CA 42.242 42.242 44.501 -2.259 RESID 164 (G): H 7.620 7.620 7.593 0.027 RESID 165 (F): N 118.516 118.516 119.455 -0.939 RESID 165 (F): HA 4.862 4.862 4.963 -0.101 RESID 165 (F): C 171.843 171.843 174.430 -2.587 RESID 165 (F): CA 53.361 53.361 56.273 -2.912 RESID 165 (F): CB 38.621 38.621 42.321 -3.700 RESID 165 (F): H 7.333 7.333 8.270 -0.937 RESID 166 (T): N 116.657 116.657 113.002 3.655 RESID 166 (T): HA 4.138 4.138 4.454 -0.316 RESID 166 (T): C 171.739 171.739 174.006 -2.267 RESID 166 (T): CA 60.154 60.154 61.085 -0.931 RESID 166 (T): CB 67.148 67.148 70.401 -3.253 RESID 166 (T): H 8.514 8.514 8.647 -0.133 RESID 167 (Y): N 127.611 127.611 123.163 4.448 RESID 167 (Y): HA 4.040 4.040 4.529 -0.489 RESID 167 (Y): CA 58.110 58.110 59.309 -1.199 RESID 167 (Y): CB 35.312 35.312 38.944 -3.632 RESID 167 (Y): H 8.995 8.995 8.625 0.370 RESID 168 (R): N 126.847 126.847 126.461 0.386 RESID 168 (R): HA 4.472 4.472 4.485 -0.013 RESID 168 (R): C 172.971 172.971 173.801 -0.830 RESID 168 (R): CA 49.948 49.948 53.524 -3.576 RESID 168 (R): CB 30.236 30.236 32.566 -2.330 RESID 168 (R): H 7.205 7.205 7.904 -0.699 RESID 169 (I): N 120.147 120.147 117.582 2.565 RESID 169 (I): HA 4.126 4.126 4.457 -0.331 RESID 169 (I): C 172.031 172.031 175.126 -3.095 RESID 169 (I): CA 58.334 58.334 57.260 1.074 RESID 169 (I): CB 32.957 32.957 38.937 -5.980 RESID 169 (I): H 8.351 8.351 8.076 0.275 RESID 170 (P): HA 3.361 3.361 4.119 -0.758 RESID 170 (P): C 174.623 174.623 178.671 -4.048 RESID 170 (P): CA 64.454 64.454 64.807 -0.353 RESID 170 (P): CB 29.329 29.329 31.843 -2.514 RESID 171 (K): N 113.088 113.088 117.823 -4.735 RESID 171 (K): HA 4.295 4.295 4.035 0.260 RESID 171 (K): C 173.347 173.347 177.439 -4.092 RESID 171 (K): CA 55.167 55.167 58.993 -3.826 RESID 171 (K): CB 30.010 30.010 31.860 -1.850 RESID 171 (K): H 8.334 8.334 8.288 0.046 RESID 172 (K): N 116.602 116.602 117.016 -0.414 RESID 172 (K): HA 4.320 4.320 4.312 0.008 RESID 172 (K): C 172.867 172.867 175.810 -2.943 RESID 172 (K): CA 51.763 51.763 54.291 -2.529 RESID 172 (K): CB 30.010 30.010 32.640 -2.630 RESID 172 (K): H 7.806 7.806 7.415 0.391 RESID 173 (R): N 121.494 121.494 118.429 3.065 RESID 173 (R): HA 3.404 3.404 3.834 -0.430 RESID 173 (R): C 170.089 170.089 175.120 -5.031 RESID 173 (R): CA 54.713 54.713 57.325 -2.612 RESID 173 (R): CB 26.837 26.837 29.223 -2.386 RESID 173 (R): H 6.852 6.852 7.453 -0.601 N HA C CA CB H RESID 3 (T): -2.598 0.340 -2.855 -2.753 -1.315 0.027 RESID 4 (L): -0.871 -0.009 -3.258 -2.591 -4.200 -0.653 RESID 5 (I): -0.345 0.016 -2.304 -3.440 -1.903 -0.404 RESID 6 (Q): 1.426 -0.035 -2.809 -2.650 -1.610 -0.346 RESID 7 (G): -1.732 ----- -4.064 -2.614 ----- -0.338 RESID 8 (K): -2.160 -0.311 -1.732 -0.849 -2.278 0.276 RESID 9 (K): 0.374 -0.007 -1.754 -2.167 -2.708 0.146 RESID 10 (I): 4.525 -0.905 -2.509 -2.173 -3.503 -0.450 RESID 11 (V): -1.963 -0.382 -3.666 -0.868 -1.987 -0.473 RESID 12 (N): -2.537 -0.022 ----- -2.609 -2.549 -0.279 RESID 13 (H): -1.108 -0.209 -2.821 -1.836 -0.402 0.087 RESID 14 (L): -3.209 -0.151 -3.352 -3.650 -2.337 -0.263 RESID 15 (R): -2.847 -0.268 -4.492 -1.134 -2.383 -0.789 RESID 16 (S): -4.645 0.337 -1.715 -5.457 -2.050 -0.801 RESID 17 (R): 2.395 -0.083 0.489 -1.509 -1.355 0.314 RESID 18 (L): 1.394 0.450 -1.962 -2.317 -1.913 1.266 RESID 19 (A): 1.106 0.018 -4.183 -3.055 -0.958 -0.001 RESID 20 (F): -6.840 0.507 -3.225 -2.540 -2.280 -0.308 RESID 21 (E): 2.661 -0.235 -2.696 -2.011 -3.574 -1.204 RESID 22 (Y): 0.904 -0.080 -3.038 -3.614 -3.082 -0.248 RESID 23 (N): 1.280 -0.071 -2.393 -3.115 -3.309 -0.155 RESID 24 (G): 0.320 ----- -3.063 -2.294 ----- 0.430 RESID 25 (Q): -1.059 -0.009 -4.103 -3.240 -0.899 -0.402 RESID 26 (L): -0.963 -0.193 -3.410 -2.900 -3.523 -0.184 RESID 27 (I): 5.097 -0.334 -1.857 -1.716 -3.772 -0.123 RESID 28 (K): -1.762 -0.303 -1.947 -2.021 -2.583 -0.259 RESID 29 (I): 3.955 -0.400 -1.428 -2.108 -3.459 -0.528 RESID 30 (L): 7.411 -1.346 ----- -0.301 -4.396 0.857 RESID 31 (S): 3.027 -0.215 ----- -2.084 -2.952 -0.102 RESID 32 (K): -3.673 0.076 -3.826 -2.993 -3.919 0.078 RESID 33 (N): 4.560 0.067 -0.189 -3.822 -5.098 0.036 RESID 34 (I): 0.018 -0.109 -1.357 -2.047 -4.079 0.137 RESID 35 (V): 2.809 -0.085 -2.055 -2.402 -1.446 0.416 RESID 36 (A): -0.968 -0.057 -2.345 -1.722 -3.061 0.106 RESID 37 (V): -2.393 0.054 -2.319 -3.363 -4.495 -0.396 RESID 38 (G): -3.398 ----- -2.292 -2.068 ----- 0.219 RESID 39 (S): -1.184 0.121 ----- -2.982 -3.117 -0.496 RESID 40 (L): 1.034 -0.025 -0.396 -1.012 -1.356 0.377 RESID 41 (R): 3.027 -0.146 -3.607 -2.290 -3.396 -0.683 RESID 42 (R): -5.489 -0.598 -5.451 -1.692 -3.417 -0.674 RESID 43 (E): -1.925 -0.453 -1.831 -3.043 -3.991 -0.172 RESID 44 (E): -0.281 -0.372 -5.214 0.122 -5.101 -0.886 RESID 45 (K): -5.488 -0.304 -1.803 -2.166 -2.820 -0.801 RESID 46 (M): -0.708 0.199 -2.809 -4.988 -4.589 0.162 RESID 47 (L): -0.415 -0.258 -4.259 -3.499 -3.337 0.493 RESID 48 (N): 4.036 -0.277 -3.914 -1.717 -3.379 1.311 RESID 49 (D): 3.155 -0.633 ----- -3.843 -4.644 -0.144 RESID 50 (V): -3.549 -0.139 -5.075 -2.614 -2.122 -0.513 RESID 51 (D): -2.710 0.074 ----- -3.290 -2.910 0.129 RESID 52 (L): 0.469 -0.044 -4.796 -3.835 -1.643 0.285 RESID 53 (L): -0.149 0.106 ----- -4.184 0.044 0.202 RESID 54 (I): 1.284 0.219 -2.790 -4.225 -1.378 0.041 RESID 55 (I): -1.695 0.045 -1.943 -4.819 -5.107 0.545 RESID 56 (V): 4.081 -0.247 ----- -1.766 -3.396 0.468 RESID 57 (P): ----- -0.064 -2.221 -1.483 -2.270 ----- RESID 58 (E): -3.707 0.245 -2.737 -3.387 -2.564 -1.041 RESID 59 (K): 0.566 -0.099 -1.460 -2.219 -2.971 0.110 RESID 60 (K): -1.310 0.272 -3.813 -2.474 -2.451 1.124 RESID 61 (L): -2.994 0.616 -3.761 -4.336 -2.110 -0.263 RESID 62 (L): 0.196 -0.131 ----- -1.365 -2.694 -0.340 RESID 63 (K): -4.244 -0.125 -6.286 -3.305 -3.321 0.438 RESID 64 (H): -3.264 0.108 -3.152 -4.351 0.535 -0.138 RESID 65 (V): 3.509 -0.134 -2.707 -0.142 -3.113 -0.006 RESID 66 (L): -5.958 -0.034 -2.175 -1.940 -4.991 1.474 RESID 67 (P): ----- 0.204 -3.349 -2.216 -3.068 ----- RESID 68 (N): -3.362 0.319 ----- -3.914 -3.007 -1.077 RESID 69 (I): 0.407 0.132 -2.306 -3.070 -4.490 -1.479 RESID 70 (R): -1.532 0.212 -1.897 -2.804 -4.668 -0.146 RESID 71 (I): -0.808 -0.057 -2.744 -2.198 -5.288 -1.006 RESID 72 (K): 2.600 -0.163 -2.314 -1.691 -2.055 0.019 RESID 73 (G): 0.480 ----- -2.853 -1.944 ----- 0.073 RESID 74 (L): -0.203 0.223 -2.134 -2.677 -3.884 -0.184 RESID 75 (S): 2.170 0.023 -3.285 -2.371 -2.897 0.430 RESID 76 (F): -1.653 -0.238 -3.844 -2.337 -2.487 0.191 RESID 77 (S): -0.380 -0.144 ----- -3.694 -2.574 0.007 RESID 78 (V): 0.844 -0.037 -2.129 -1.759 -3.242 0.250 RESID 79 (K): 0.854 -0.374 -0.825 -0.553 -6.906 0.159 RESID 80 (V): -4.957 0.005 ----- -2.336 -2.502 -0.840 RESID 81 (C): -0.327 -0.010 -3.859 -1.167 -3.420 0.218 RESID 82 (G): 1.716 ----- -6.088 -4.789 ----- -0.467 RESID 83 (E): -4.913 -0.404 -1.722 -1.729 -1.569 -0.434 RESID 84 (R): -2.793 0.297 -2.170 -3.945 -1.541 0.032 RESID 85 (K): -1.452 0.577 -3.434 -3.340 -1.534 -1.064 RESID 86 (C): 9.311 0.199 -4.828 -4.555 -2.912 0.779 RESID 87 (V): 3.902 0.244 -1.842 -2.702 -4.009 -0.279 RESID 88 (L): 2.344 -0.031 -1.765 -3.374 -4.441 0.539 RESID 89 (F): -0.648 0.368 -1.015 -3.824 -5.346 0.113 RESID 90 (I): 1.104 -0.448 -3.858 -3.351 -2.719 -0.018 RESID 91 (E): -1.034 -0.005 -2.728 -2.651 -4.661 -1.079 RESID 92 (W): 4.617 -0.347 -3.135 -2.890 -3.261 0.706 RESID 93 (E): 5.176 -0.536 -2.908 -2.725 -4.158 -0.265 RESID 94 (K): -2.890 -0.292 -3.154 -1.981 -3.820 0.014 RESID 95 (K): 2.077 -0.002 -2.885 -2.918 -2.936 0.237 RESID 96 (T): 1.965 0.325 -1.447 -1.459 -3.666 0.032 RESID 97 (Y): 1.777 -0.042 -3.626 -3.548 -2.882 -0.112 RESID 98 (Q): 1.437 -0.194 -3.683 -1.870 -4.076 -0.277 RESID 99 (L): 3.479 -0.293 -4.373 -3.002 -1.853 0.159 RESID 100 (D): 1.026 0.408 ----- -4.048 -2.176 0.166 RESID 101 (L): 0.558 -0.091 -2.629 -3.668 -2.857 0.609 RESID 102 (F): -0.269 0.366 ----- -3.962 -2.790 0.109 RESID 103 (T): -9.912 0.736 -2.075 -5.055 0.204 -0.745 RESID 104 (A): -6.368 -0.225 -1.891 -2.350 -1.389 -0.471 RESID 105 (L): 1.337 -0.224 -6.828 -2.503 -3.653 -0.015 RESID 106 (A): 0.040 -0.200 -0.773 -1.195 -3.034 -0.397 RESID 107 (E): 1.513 0.187 -1.689 -1.315 -2.697 1.092 RESID 108 (E): -3.705 0.195 ----- -2.265 -1.197 -0.296 RESID 109 (K): -2.639 -0.403 -6.126 -1.284 -2.447 0.218 RESID 110 (P): ----- -0.553 -5.068 -1.774 -3.672 ----- RESID 111 (Y): -4.298 -0.431 -1.358 -3.832 -3.330 -2.093 RESID 112 (A): 2.304 -0.190 -3.466 -2.709 -1.945 0.873 RESID 113 (I): -0.339 -0.587 -3.107 0.650 -1.041 0.686 RESID 114 (F): -0.034 0.365 -1.920 -1.898 -0.959 -0.920 RESID 115 (H): -0.526 0.095 -2.566 -1.836 -0.209 0.317 RESID 116 (F): -4.613 -0.003 -1.773 -2.431 -3.269 0.511 RESID 117 (T): 1.674 0.306 ----- -1.863 -3.823 -0.074 RESID 118 (G): 1.033 ----- -4.324 -3.167 ----- -1.246 RESID 119 (P): ----- 0.091 -2.214 -2.048 -0.096 ----- RESID 120 (V): -4.752 -0.388 -2.584 -0.368 -3.541 0.925 RESID 121 (S): -1.984 -0.242 ----- -2.370 -3.634 0.120 RESID 122 (Y): 1.213 0.044 -3.598 -4.420 -1.432 -1.201 RESID 123 (L): -2.158 -0.111 -2.014 -2.982 -3.156 0.018 RESID 124 (I): -1.286 -0.055 -2.565 -1.307 -0.860 0.567 RESID 125 (R): 1.704 0.109 -2.218 -1.405 -2.179 -0.638 RESID 126 (I): 0.646 0.016 -6.029 -3.383 -3.481 -0.195 RESID 127 (R): -0.526 0.006 -1.988 -1.877 -2.141 0.347 RESID 128 (A): 0.749 0.054 -1.948 -2.526 -3.008 0.083 RESID 129 (A): -0.507 0.216 -1.195 -2.891 -2.893 -0.337 RESID 130 (L): 0.211 0.251 -2.449 -3.476 -3.021 -0.197 RESID 131 (K): 0.950 0.085 -2.390 -2.278 -2.413 0.127 RESID 132 (K): -1.101 0.007 -3.195 -2.638 -2.527 -0.797 RESID 133 (K): 0.993 0.047 -4.563 -3.278 -1.654 -0.223 RESID 134 (N): -3.793 -0.026 -2.083 -2.108 -2.855 0.120 RESID 135 (Y): -3.296 0.744 -0.866 -4.097 -2.915 -0.867 RESID 136 (K): -0.350 -0.187 -4.230 -2.424 -2.249 0.437 RESID 137 (L): -0.914 0.748 -2.594 -4.355 0.507 -0.018 RESID 138 (N): 1.968 -0.278 -2.379 -3.303 -7.141 0.289 RESID 139 (Q): -2.912 -0.795 -3.150 -2.325 -4.539 0.613 RESID 140 (Y): 7.050 -0.142 ----- -3.068 -4.425 1.086 RESID 141 (G): 0.231 ----- -6.503 -3.676 ----- -0.375 RESID 142 (L): -1.384 -0.239 -5.041 -2.802 -1.801 -1.069 RESID 143 (F): -3.086 0.157 -2.401 -3.507 0.458 -0.249 RESID 144 (K): -2.540 0.203 -2.651 -1.520 -0.910 -0.150 RESID 145 (N): -0.048 -0.237 ----- -1.222 -2.822 0.357 RESID 146 (Q): 2.088 0.098 ----- -3.598 -2.463 0.163 RESID 147 (T): -0.474 0.187 -2.965 -3.948 -1.279 0.159 RESID 148 (L): -0.474 -0.766 -1.701 -1.758 -2.732 -0.030 RESID 149 (V): 2.975 -0.385 -1.809 -1.508 -4.776 -0.102 RESID 150 (P): ----- 0.062 -2.551 -2.369 -5.242 ----- RESID 151 (L): 5.854 -0.169 -2.216 -2.449 0.844 -0.233 RESID 152 (K): 4.893 0.030 -2.920 -3.666 -4.189 0.533 RESID 153 (I): -1.385 0.197 -0.564 -3.235 -0.583 -0.326 RESID 154 (T): -1.522 0.024 ----- -1.968 -1.502 1.043 RESID 155 (T): -5.965 0.216 -3.198 -4.908 -0.009 -0.094 RESID 156 (E): -0.526 -0.290 ----- -4.739 -2.084 0.348 RESID 157 (K): 0.934 -0.184 -3.106 -1.764 -1.901 -0.167 RESID 158 (E): -1.519 -0.230 -3.033 -3.158 -1.468 -0.552 RESID 159 (L): -0.982 -0.390 -4.809 -2.322 -3.411 -0.502 RESID 160 (I): 1.020 -0.374 -3.311 -2.194 -1.423 -0.627 RESID 161 (K): -1.720 -0.065 -0.675 -2.157 -2.745 -1.021 RESID 162 (E): 0.922 -0.150 -1.766 -2.523 -3.239 0.407 RESID 163 (L): -0.193 -0.014 ----- -3.306 -3.088 -0.185 RESID 164 (G): 0.074 ----- -2.169 -2.259 ----- 0.027 RESID 165 (F): -0.939 -0.101 -2.587 -2.912 -3.700 -0.937 RESID 166 (T): 3.655 -0.316 -2.267 -0.931 -3.253 -0.133 RESID 167 (Y): 4.448 -0.489 ----- -1.199 -3.632 0.370 RESID 168 (R): 0.386 -0.013 -0.830 -3.576 -2.330 -0.699 RESID 169 (I): 2.565 -0.331 -3.095 1.074 -5.980 0.275 RESID 170 (P): ----- -0.758 -4.048 -0.353 -2.514 ----- RESID 171 (K): -4.735 0.260 -4.092 -3.826 -1.850 0.046 RESID 172 (K): -0.414 0.008 -2.943 -2.529 -2.630 0.391 RESID 173 (R): 3.065 -0.430 -5.031 -2.612 -2.386 -0.601 DATA CS_STAT_INFO N RMS: 2.922 ppm Count: 166 Average Difference: 0.180 +/- 2.925 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 180 Average Difference: 0.074 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 3.159 ppm Count: 148 Average Difference: 2.875 +/- 1.313 ppm DATA CS_STAT_INFO CA RMS: 2.819 ppm Count: 172 Average Difference: 2.587 +/- 1.122 ppm DATA CS_STAT_INFO CB RMS: 3.097 ppm Count: 164 Average Difference: 2.773 +/- 1.384 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 166 Average Difference: 0.077 +/- 0.567 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.190 121.190 118.875 2.315 RESID 2 (L): HA 4.872 4.872 5.014 -0.142 RESID 2 (L): C 171.175 171.175 175.668 -4.493 RESID 2 (L): CA 51.936 51.936 54.479 -2.543 RESID 2 (L): CB 40.888 40.888 43.240 -2.352 RESID 2 (L): H 9.067 9.067 8.529 0.538 RESID 3 (T): N 112.138 112.138 111.039 1.099 RESID 3 (T): HA 4.942 4.942 4.600 0.342 RESID 3 (T): C 172.982 172.982 175.438 -2.456 RESID 3 (T): CA 58.402 58.402 59.981 -1.579 RESID 3 (T): CB 68.621 68.621 71.467 -2.846 RESID 3 (T): H 8.542 8.542 7.889 0.653 RESID 4 (L): N 121.822 121.822 123.667 -1.845 RESID 4 (L): HA 3.981 3.981 4.122 -0.141 RESID 4 (L): C 175.540 175.540 177.780 -2.240 RESID 4 (L): CA 55.906 55.906 58.352 -2.446 RESID 4 (L): CB 37.757 37.757 42.005 -4.248 RESID 4 (L): H 7.674 7.674 8.088 -0.414 RESID 5 (I): N 114.871 114.871 117.263 -2.392 RESID 5 (I): HA 3.699 3.699 3.651 0.048 RESID 5 (I): C 175.606 175.606 177.221 -1.615 RESID 5 (I): CA 61.459 61.459 64.395 -2.936 RESID 5 (I): CB 35.073 35.073 37.632 -2.559 RESID 5 (I): H 7.698 7.698 8.030 -0.332 RESID 6 (Q): N 121.263 121.263 118.662 2.601 RESID 6 (Q): HA 4.026 4.026 4.023 0.003 RESID 6 (Q): C 175.895 175.895 178.709 -2.814 RESID 6 (Q): CA 56.026 56.026 58.893 -2.867 RESID 6 (Q): CB 26.426 26.426 28.115 -1.689 RESID 6 (Q): H 7.724 7.724 7.918 -0.194 RESID 7 (G): N 106.718 106.718 107.746 -1.028 RESID 7 (G): C 172.052 172.052 176.165 -4.113 RESID 7 (G): CA 44.696 44.696 47.213 -2.517 RESID 7 (G): H 8.613 8.613 8.602 0.011 RESID 8 (K): N 120.263 120.263 122.476 -2.213 RESID 8 (K): HA 3.764 3.764 4.079 -0.315 RESID 8 (K): C 176.772 176.772 178.441 -1.669 RESID 8 (K): CA 57.835 57.835 58.727 -0.892 RESID 8 (K): CB 29.780 29.780 32.089 -2.309 RESID 8 (K): H 8.402 8.402 7.841 0.561 RESID 9 (K): N 120.310 120.310 120.084 0.226 RESID 9 (K): HA 4.004 4.004 4.058 -0.054 RESID 9 (K): C 177.064 177.064 178.938 -1.874 RESID 9 (K): CA 57.266 57.266 59.926 -2.660 RESID 9 (K): CB 29.788 29.788 32.440 -2.652 RESID 9 (K): H 7.853 7.853 7.897 -0.044 RESID 10 (I): N 121.456 121.456 116.980 4.476 RESID 10 (I): HA 2.761 2.761 3.663 -0.902 RESID 10 (I): C 175.080 175.080 177.486 -2.406 RESID 10 (I): CA 62.706 62.706 64.879 -2.173 RESID 10 (I): CB 34.328 34.328 37.847 -3.519 RESID 10 (I): H 7.932 7.932 8.521 -0.589 RESID 11 (V): N 119.577 119.577 121.984 -2.407 RESID 11 (V): HA 3.172 3.172 3.579 -0.407 RESID 11 (V): C 174.412 174.412 178.138 -3.726 RESID 11 (V): CA 65.427 65.427 66.320 -0.893 RESID 11 (V): CB 28.364 28.364 30.488 -2.124 RESID 11 (V): H 8.082 8.082 8.501 -0.419 RESID 12 (N): N 115.867 115.867 118.069 -2.202 RESID 12 (N): HA 4.289 4.289 4.333 -0.044 RESID 12 (N): CA 53.756 53.756 56.430 -2.674 RESID 12 (N): CB 35.670 35.670 38.352 -2.682 RESID 12 (N): H 7.879 7.879 8.065 -0.186 RESID 13 (H): N 119.426 119.426 119.213 0.213 RESID 13 (H): HA 4.228 4.228 4.302 -0.074 RESID 13 (H): C 175.080 175.080 178.000 -2.920 RESID 13 (H): CA 56.816 56.816 59.750 -2.934 RESID 13 (H): CB 29.333 29.333 30.221 -0.888 RESID 13 (H): H 7.838 7.838 7.942 -0.104 RESID 14 (L): N 115.777 115.777 119.095 -3.318 RESID 14 (L): HA 3.794 3.794 3.960 -0.166 RESID 14 (L): C 176.396 176.396 179.721 -3.325 RESID 14 (L): CA 54.433 54.433 58.081 -3.648 RESID 14 (L): CB 39.472 39.472 41.802 -2.330 RESID 14 (L): H 8.381 8.381 8.783 -0.402 RESID 15 (R): N 115.213 115.213 118.885 -3.672 RESID 15 (R): HA 3.842 3.842 4.050 -0.208 RESID 15 (R): C 173.493 173.493 178.373 -4.880 RESID 15 (R): CA 57.495 57.495 59.317 -1.822 RESID 15 (R): CB 27.320 27.320 29.795 -2.475 RESID 15 (R): H 7.946 7.946 8.690 -0.744 RESID 16 (S): N 108.680 108.680 113.552 -4.872 RESID 16 (S): HA 4.808 4.808 4.331 0.477 RESID 16 (S): C 173.431 173.431 174.449 -1.018 RESID 16 (S): CA 54.776 54.776 60.552 -5.776 RESID 16 (S): CB 61.538 61.538 63.269 -1.731 RESID 16 (S): H 7.020 7.020 7.829 -0.809 RESID 17 (R): N 122.175 122.175 118.096 4.079 RESID 17 (R): HA 4.490 4.490 4.486 0.004 RESID 17 (R): C 175.623 175.623 174.862 0.761 RESID 17 (R): CA 54.094 54.094 54.919 -0.825 RESID 17 (R): CB 30.153 30.153 31.449 -1.296 RESID 17 (R): H 7.806 7.806 7.372 0.434 RESID 18 (L): N 121.998 121.998 121.275 0.723 RESID 18 (L): HA 4.951 4.951 4.439 0.512 RESID 18 (L): C 173.577 173.577 175.551 -1.974 RESID 18 (L): CA 52.393 52.393 54.973 -2.580 RESID 18 (L): CB 41.783 41.783 43.177 -1.394 RESID 18 (L): H 8.806 8.806 7.314 1.492 RESID 19 (A): N 125.776 125.776 125.281 0.495 RESID 19 (A): HA 5.036 5.036 5.111 -0.075 RESID 19 (A): C 171.092 171.092 175.324 -4.232 RESID 19 (A): CA 48.551 48.551 51.414 -2.864 RESID 19 (A): CB 21.215 21.215 22.316 -1.101 RESID 19 (A): H 8.684 8.684 8.652 0.032 RESID 20 (F): N 113.856 113.856 120.437 -6.581 RESID 20 (F): HA 5.479 5.479 4.968 0.511 RESID 20 (F): C 169.797 169.797 173.067 -3.270 RESID 20 (F): CA 53.416 53.416 55.734 -2.318 RESID 20 (F): CB 39.770 39.770 42.044 -2.274 RESID 20 (F): H 8.827 8.827 9.044 -0.217 RESID 21 (E): N 122.295 122.295 121.155 1.140 RESID 21 (E): HA 4.908 4.908 5.027 -0.119 RESID 21 (E): C 172.052 172.052 174.574 -2.522 RESID 21 (E): CA 52.621 52.621 54.654 -2.033 RESID 21 (E): CB 28.960 28.960 33.474 -4.514 RESID 21 (E): H 7.853 7.853 9.009 -1.156 RESID 22 (Y): N 125.594 125.594 127.104 -1.510 RESID 22 (Y): HA 4.738 4.738 4.896 -0.158 RESID 22 (Y): C 172.070 172.070 175.087 -3.017 RESID 22 (Y): CA 53.301 53.301 56.151 -2.850 RESID 22 (Y): CB 38.353 38.353 40.676 -2.323 RESID 22 (Y): H 8.847 8.847 9.193 -0.346 RESID 23 (N): N 127.898 127.898 128.150 -0.252 RESID 23 (N): HA 4.039 4.039 4.222 -0.183 RESID 23 (N): C 172.679 172.679 174.850 -2.171 RESID 23 (N): CA 50.694 50.694 53.852 -3.158 RESID 23 (N): CB 34.179 34.179 37.270 -3.091 RESID 23 (N): H 8.991 8.991 9.376 -0.385 RESID 24 (G): N 103.320 103.320 102.874 0.446 RESID 24 (G): C 170.925 170.925 174.173 -3.248 RESID 24 (G): CA 42.653 42.653 44.959 -2.305 RESID 24 (G): H 8.586 8.586 8.370 0.216 RESID 25 (Q): N 119.296 119.296 120.179 -0.883 RESID 25 (Q): HA 4.505 4.505 4.551 -0.046 RESID 25 (Q): C 170.942 170.942 174.928 -3.986 RESID 25 (Q): CA 50.922 50.922 54.097 -3.175 RESID 25 (Q): CB 28.886 28.886 29.349 -0.463 RESID 25 (Q): H 7.625 7.625 8.006 -0.381 RESID 26 (L): N 124.194 124.194 125.296 -1.102 RESID 26 (L): HA 4.391 4.391 4.626 -0.235 RESID 26 (L): C 173.159 173.159 176.582 -3.423 RESID 26 (L): CA 51.717 51.717 54.619 -2.902 RESID 26 (L): CB 39.248 39.248 42.746 -3.498 RESID 26 (L): H 8.450 8.450 8.642 -0.192 RESID 27 (I): N 130.251 130.251 124.637 5.614 RESID 27 (I): HA 3.932 3.932 4.273 -0.341 RESID 27 (I): C 172.407 172.407 174.283 -1.876 RESID 27 (I): CA 57.041 57.041 58.770 -1.729 RESID 27 (I): CB 33.955 33.955 37.852 -3.897 RESID 27 (I): H 8.914 8.914 8.948 -0.034 RESID 28 (K): N 125.650 125.650 127.463 -1.813 RESID 28 (K): HA 4.057 4.057 4.468 -0.411 RESID 28 (K): C 173.952 173.952 175.910 -1.958 RESID 28 (K): CA 54.553 54.553 56.292 -1.740 RESID 28 (K): CB 30.004 30.004 32.775 -2.771 RESID 28 (K): H 8.231 8.231 8.459 -0.228 RESID 29 (I): N 125.802 125.802 120.848 4.954 RESID 29 (I): HA 4.176 4.176 4.474 -0.298 RESID 29 (I): C 173.075 173.075 174.022 -0.947 RESID 29 (I): CA 57.949 57.949 60.107 -2.158 RESID 29 (I): CB 35.222 35.222 39.786 -4.564 RESID 29 (I): H 8.082 8.082 8.817 -0.735 RESID 30 (L): N 128.750 128.750 125.049 3.701 RESID 30 (L): HA 4.259 4.259 5.098 -0.839 RESID 30 (L): CA 52.280 52.280 52.634 -0.354 RESID 30 (L): CB 39.323 39.323 44.679 -5.356 RESID 30 (L): H 8.980 8.980 8.444 0.536 RESID 31 (S): N 117.327 117.327 117.402 -0.075 RESID 31 (S): HA 4.139 4.139 4.375 -0.236 RESID 31 (S): CA 58.966 58.966 60.524 -1.558 RESID 31 (S): CB 60.122 60.122 62.790 -2.668 RESID 31 (S): H 8.651 8.651 8.872 -0.221 RESID 32 (K): N 115.443 115.443 118.110 -2.667 RESID 32 (K): HA 4.219 4.219 4.159 0.060 RESID 32 (K): C 173.389 173.389 177.289 -3.900 RESID 32 (K): CA 55.003 55.003 58.358 -3.355 RESID 32 (K): CB 28.513 28.513 32.106 -3.593 RESID 32 (K): H 8.055 8.055 8.331 -0.276 RESID 33 (N): N 118.614 118.614 114.718 3.896 RESID 33 (N): HA 4.907 4.907 4.885 0.022 RESID 33 (N): C 173.322 173.322 173.762 -0.440 RESID 33 (N): CA 49.679 49.679 53.082 -3.403 RESID 33 (N): CB 36.117 36.117 41.522 -5.405 RESID 33 (N): H 7.952 7.952 7.742 0.210 RESID 34 (I): N 119.203 119.203 120.495 -1.292 RESID 34 (I): HA 4.789 4.789 4.620 0.169 RESID 34 (I): C 172.867 172.867 173.911 -1.044 RESID 34 (I): CA 58.169 58.169 60.463 -2.294 RESID 34 (I): CB 37.310 37.310 41.061 -3.751 RESID 34 (I): H 7.425 7.425 7.287 0.138 RESID 35 (V): N 128.698 128.698 127.768 0.930 RESID 35 (V): HA 4.346 4.346 4.406 -0.060 RESID 35 (V): C 172.386 172.386 174.236 -1.850 RESID 35 (V): CA 57.727 57.727 60.483 -2.756 RESID 35 (V): CB 32.986 32.986 34.588 -1.602 RESID 35 (V): H 9.546 9.546 9.156 0.390 RESID 36 (A): N 129.945 129.945 130.922 -0.977 RESID 36 (A): HA 4.573 4.573 4.779 -0.206 RESID 36 (A): C 174.036 174.036 176.827 -2.791 RESID 36 (A): CA 50.355 50.355 51.807 -1.452 RESID 36 (A): CB 16.239 16.239 19.539 -3.300 RESID 36 (A): H 8.742 8.742 8.478 0.264 RESID 37 (V): N 116.124 116.124 119.634 -3.510 RESID 37 (V): HA 4.558 4.558 4.533 0.025 RESID 37 (V): C 172.240 172.240 174.271 -2.031 RESID 37 (V): CA 57.153 57.153 59.979 -2.826 RESID 37 (V): CB 30.302 30.302 34.905 -4.603 RESID 37 (V): H 8.395 8.395 8.945 -0.550 RESID 38 (G): N 108.362 108.362 110.146 -1.784 RESID 38 (G): C 171.906 171.906 174.495 -2.589 RESID 38 (G): CA 43.561 43.561 45.618 -2.057 RESID 38 (G): H 8.191 8.191 7.943 0.248 RESID 39 (S): N 116.236 116.236 117.698 -1.462 RESID 39 (S): HA 4.274 4.274 4.132 0.142 RESID 39 (S): CA 58.288 58.288 62.263 -3.975 RESID 39 (S): CB 60.047 60.047 63.193 -3.146 RESID 39 (S): H 8.284 8.284 8.773 -0.489 RESID 40 (L): N 122.630 122.630 121.786 0.844 RESID 40 (L): HA 4.074 4.074 4.111 -0.037 RESID 40 (L): C 178.212 178.212 177.778 0.434 RESID 40 (L): CA 56.705 56.705 57.681 -0.976 RESID 40 (L): CB 39.994 39.994 41.963 -1.969 RESID 40 (L): H 8.456 8.456 8.144 0.312 RESID 41 (R): N 121.383 121.383 118.457 2.926 RESID 41 (R): HA 3.951 3.951 4.236 -0.285 RESID 41 (R): C 174.245 174.245 178.116 -3.871 RESID 41 (R): CA 56.250 56.250 57.892 -1.642 RESID 41 (R): CB 26.649 26.649 30.135 -3.486 RESID 41 (R): H 6.917 6.917 7.521 -0.604 RESID 42 (R): N 112.879 112.879 117.292 -4.413 RESID 42 (R): HA 3.627 3.627 4.219 -0.592 RESID 42 (R): C 170.006 170.006 175.410 -5.404 RESID 42 (R): CA 54.777 54.777 57.290 -2.513 RESID 42 (R): CB 27.544 27.544 30.410 -2.866 RESID 42 (R): H 6.954 6.954 7.683 -0.729 RESID 43 (E): N 112.553 112.553 113.545 -0.992 RESID 43 (E): HA 3.642 3.642 3.982 -0.340 RESID 43 (E): C 173.159 173.159 174.988 -1.829 RESID 43 (E): CA 54.323 54.323 57.039 -2.716 RESID 43 (E): CB 23.369 23.369 27.299 -3.930 RESID 43 (E): H 7.721 7.721 7.795 -0.074 RESID 44 (E): N 119.124 119.124 118.912 0.212 RESID 44 (E): HA 4.121 4.121 4.420 -0.299 RESID 44 (E): C 172.115 172.115 176.683 -4.568 RESID 44 (E): CA 54.889 54.889 55.230 -0.341 RESID 44 (E): CB 26.202 26.202 31.025 -4.823 RESID 44 (E): H 7.264 7.264 8.085 -0.821 RESID 45 (K): N 115.473 115.473 120.962 -5.489 RESID 45 (K): HA 3.839 3.839 4.255 -0.416 RESID 45 (K): C 174.871 174.871 177.299 -2.428 RESID 45 (K): CA 57.154 57.154 57.984 -0.830 RESID 45 (K): CB 30.451 30.451 33.313 -2.862 RESID 45 (K): H 7.949 7.949 8.656 -0.707 RESID 46 (M): N 115.233 115.233 116.762 -1.529 RESID 46 (M): HA 5.105 5.105 4.724 0.381 RESID 46 (M): C 171.363 171.363 174.866 -3.503 RESID 46 (M): CA 49.675 49.675 54.553 -4.878 RESID 46 (M): CB 31.569 31.569 36.834 -5.265 RESID 46 (M): H 7.650 7.650 7.820 -0.170 RESID 47 (L): N 120.733 120.733 119.218 1.515 RESID 47 (L): HA 4.759 4.759 4.778 -0.019 RESID 47 (L): C 171.364 171.364 174.660 -3.296 RESID 47 (L): CA 49.498 49.498 54.552 -5.054 RESID 47 (L): CB 41.335 41.335 46.614 -5.279 RESID 47 (L): H 9.479 9.479 8.790 0.689 RESID 48 (N): N 123.092 123.092 118.343 4.749 RESID 48 (N): HA 4.530 4.530 4.795 -0.265 RESID 48 (N): C 171.112 171.112 173.957 -2.845 RESID 48 (N): CA 53.078 53.078 53.520 -0.442 RESID 48 (N): CB 35.744 35.744 41.213 -5.469 RESID 48 (N): H 10.097 10.097 8.973 1.124 RESID 49 (D): N 119.467 119.467 115.951 3.516 RESID 49 (D): HA 4.250 4.250 5.015 -0.765 RESID 49 (D): CA 48.890 48.890 52.591 -3.701 RESID 49 (D): CB 38.801 38.801 43.705 -4.904 RESID 49 (D): H 7.760 7.760 7.814 -0.054 RESID 50 (V): N 117.395 117.395 121.051 -3.656 RESID 50 (V): HA 4.072 4.072 4.216 -0.144 RESID 50 (V): C 170.089 170.089 174.956 -4.867 RESID 50 (V): CA 59.990 59.990 62.133 -2.143 RESID 50 (V): CB 30.451 30.451 32.611 -2.160 RESID 50 (V): H 7.772 7.772 8.542 -0.770 RESID 51 (D): N 126.344 126.344 129.071 -2.727 RESID 51 (D): HA 5.450 5.450 5.279 0.171 RESID 51 (D): CA 50.585 50.585 53.979 -3.394 RESID 51 (D): CB 40.739 40.739 43.390 -2.651 RESID 51 (D): H 8.604 8.604 8.471 0.133 RESID 52 (L): N 123.955 123.955 123.268 0.687 RESID 52 (L): HA 4.793 4.793 4.909 -0.116 RESID 52 (L): C 170.298 170.298 175.242 -4.944 RESID 52 (L): CA 50.698 50.698 54.528 -3.830 RESID 52 (L): CB 43.572 43.572 44.919 -1.347 RESID 52 (L): H 9.454 9.454 9.047 0.407 RESID 53 (L): N 125.210 125.210 124.789 0.421 RESID 53 (L): HA 4.799 4.799 4.914 -0.115 RESID 53 (L): CA 50.591 50.591 54.652 -4.061 RESID 53 (L): CB 42.901 42.901 43.297 -0.396 RESID 53 (L): H 9.083 9.083 9.043 0.040 RESID 54 (I): N 127.066 127.066 124.633 2.433 RESID 54 (I): HA 4.813 4.813 4.721 0.092 RESID 54 (I): C 172.261 172.261 175.230 -2.969 RESID 54 (I): CA 56.475 56.475 60.371 -3.896 RESID 54 (I): CB 37.012 37.012 38.700 -1.688 RESID 54 (I): H 9.297 9.297 9.255 0.042 RESID 55 (I): N 127.251 127.251 129.391 -2.140 RESID 55 (I): HA 4.679 4.679 4.499 0.180 RESID 55 (I): C 172.867 172.867 174.964 -2.097 RESID 55 (I): CA 55.457 55.457 60.589 -5.132 RESID 55 (I): CB 32.864 32.864 37.678 -4.814 RESID 55 (I): H 9.243 9.243 8.580 0.663 RESID 56 (V): N 129.261 129.261 125.719 3.542 RESID 56 (V): HA 4.294 4.294 4.581 -0.287 RESID 56 (V): CA 56.583 56.583 58.358 -1.776 RESID 56 (V): CB 30.675 30.675 33.851 -3.176 RESID 56 (V): H 9.175 9.175 8.902 0.273 RESID 57 (P): HA 4.345 4.345 4.378 -0.033 RESID 57 (P): C 173.728 173.728 175.969 -2.241 RESID 57 (P): CA 62.249 62.249 63.723 -1.474 RESID 57 (P): CB 30.015 30.015 32.002 -1.987 RESID 58 (E): N 113.921 113.921 117.517 -3.596 RESID 58 (E): HA 4.729 4.729 4.453 0.276 RESID 58 (E): C 173.180 173.180 175.982 -2.802 RESID 58 (E): CA 51.987 51.987 55.168 -3.181 RESID 58 (E): CB 29.787 29.787 32.454 -2.667 RESID 58 (E): H 6.736 6.736 7.683 -0.947 RESID 59 (K): N 126.244 126.244 125.502 0.742 RESID 59 (K): HA 3.840 3.840 3.938 -0.098 RESID 59 (K): C 176.304 176.304 178.081 -1.777 RESID 59 (K): CA 57.420 57.420 59.755 -2.335 RESID 59 (K): CB 29.558 29.558 32.556 -2.998 RESID 59 (K): H 8.921 8.921 8.810 0.111 RESID 60 (K): N 117.478 117.478 119.411 -1.933 RESID 60 (K): HA 4.180 4.180 3.910 0.270 RESID 60 (K): C 174.224 174.224 178.143 -3.919 RESID 60 (K): CA 55.838 55.838 58.713 -2.875 RESID 60 (K): CB 28.886 28.886 31.848 -2.962 RESID 60 (K): H 8.956 8.956 8.265 0.691 RESID 61 (L): N 115.179 115.179 118.498 -3.319 RESID 61 (L): HA 4.181 4.181 3.460 0.721 RESID 61 (L): C 175.686 175.686 179.130 -3.444 RESID 61 (L): CA 52.429 52.429 56.797 -4.368 RESID 61 (L): CB 39.397 39.397 41.514 -2.117 RESID 61 (L): H 7.313 7.313 7.589 -0.276 RESID 62 (L): N 119.327 119.327 118.956 0.371 RESID 62 (L): HA 3.760 3.760 3.860 -0.100 RESID 62 (L): CA 56.715 56.715 57.965 -1.250 RESID 62 (L): CB 39.077 39.077 41.806 -2.729 RESID 62 (L): H 7.326 7.326 7.722 -0.396 RESID 63 (K): N 114.038 114.038 116.873 -2.835 RESID 63 (K): HA 3.924 3.924 4.049 -0.125 RESID 63 (K): C 172.679 172.679 178.271 -5.592 RESID 63 (K): CA 55.159 55.159 58.302 -3.143 RESID 63 (K): CB 28.886 28.886 32.257 -3.370 RESID 63 (K): H 8.123 8.123 7.504 0.619 RESID 64 (H): N 114.797 114.797 116.946 -2.149 RESID 64 (H): HA 4.466 4.466 4.430 0.036 RESID 64 (H): C 173.618 173.618 176.591 -2.973 RESID 64 (H): CA 53.573 53.573 57.252 -3.679 RESID 64 (H): CB 30.461 30.461 30.378 0.083 RESID 64 (H): H 7.601 7.601 7.622 -0.021 RESID 65 (V): N 118.174 118.174 116.103 2.071 RESID 65 (V): HA 2.901 2.901 3.373 -0.472 RESID 65 (V): C 173.605 173.605 176.330 -2.725 RESID 65 (V): CA 63.760 63.760 63.670 0.090 RESID 65 (V): CB 28.195 28.195 31.035 -2.840 RESID 65 (V): H 6.850 6.850 6.954 -0.104 RESID 66 (L): N 114.018 114.018 119.540 -5.522 RESID 66 (L): HA 4.141 4.141 4.158 -0.017 RESID 66 (L): C 175.101 175.101 177.093 -1.992 RESID 66 (L): CA 55.851 55.851 58.019 -2.168 RESID 66 (L): CB 34.775 34.775 39.254 -4.479 RESID 66 (L): H 8.703 8.703 7.274 1.429 RESID 67 (P): HA 4.439 4.439 4.224 0.215 RESID 67 (P): C 173.863 173.863 177.096 -3.233 RESID 67 (P): CA 62.646 62.646 65.214 -2.568 RESID 67 (P): CB 28.880 28.880 31.910 -3.030 RESID 68 (N): N 111.480 111.480 114.583 -3.103 RESID 68 (N): HA 5.252 5.252 4.895 0.357 RESID 68 (N): CA 48.600 48.600 52.569 -3.969 RESID 68 (N): CB 38.353 38.353 41.094 -2.741 RESID 68 (N): H 7.011 7.011 7.892 -0.881 RESID 69 (I): N 122.641 122.641 122.185 0.456 RESID 69 (I): HA 4.544 4.544 4.422 0.122 RESID 69 (I): C 171.509 171.509 173.481 -1.972 RESID 69 (I): CA 57.205 57.205 59.925 -2.720 RESID 69 (I): CB 36.580 36.580 41.282 -4.702 RESID 69 (I): H 7.151 7.151 8.535 -1.384 RESID 70 (R): N 126.375 126.375 127.035 -0.660 RESID 70 (R): HA 4.755 4.755 4.558 0.197 RESID 70 (R): C 171.802 171.802 173.673 -1.871 RESID 70 (R): CA 50.857 50.857 53.373 -2.516 RESID 70 (R): CB 30.675 30.675 35.144 -4.469 RESID 70 (R): H 8.945 8.945 9.217 -0.272 RESID 71 (I): N 119.088 119.088 119.664 -0.576 RESID 71 (I): HA 4.634 4.634 4.867 -0.233 RESID 71 (I): C 172.804 172.804 176.106 -3.302 RESID 71 (I): CA 57.418 57.418 59.833 -2.415 RESID 71 (I): CB 36.346 36.346 41.828 -5.482 RESID 71 (I): H 7.580 7.580 8.700 -1.120 RESID 72 (K): N 128.132 128.132 127.116 1.016 RESID 72 (K): HA 4.207 4.207 4.350 -0.143 RESID 72 (K): C 174.871 174.871 177.265 -2.394 RESID 72 (K): CA 54.932 54.932 57.080 -2.148 RESID 72 (K): CB 29.777 29.777 31.697 -1.920 RESID 72 (K): H 8.617 8.617 8.349 0.268 RESID 73 (G): N 113.270 113.270 112.704 0.566 RESID 73 (G): C 171.071 171.071 173.866 -2.795 RESID 73 (G): CA 43.606 43.606 45.586 -1.980 RESID 73 (G): H 8.858 8.858 8.840 0.018 RESID 74 (L): N 119.818 119.818 119.535 0.283 RESID 74 (L): HA 4.930 4.930 4.773 0.157 RESID 74 (L): C 173.034 173.034 175.144 -2.110 RESID 74 (L): CA 51.310 51.310 54.368 -3.058 RESID 74 (L): CB 42.454 42.454 46.115 -3.661 RESID 74 (L): H 7.421 7.421 7.551 -0.130 RESID 75 (S): N 119.707 119.707 117.121 2.586 RESID 75 (S): HA 4.681 4.681 4.643 0.038 RESID 75 (S): C 170.361 170.361 173.364 -3.003 RESID 75 (S): CA 55.617 55.617 57.285 -1.668 RESID 75 (S): CB 61.050 61.050 63.834 -2.784 RESID 75 (S): H 8.965 8.965 8.491 0.474 RESID 76 (F): N 118.818 118.818 121.384 -2.566 RESID 76 (F): HA 5.705 5.705 5.840 -0.135 RESID 76 (F): C 170.716 170.716 174.207 -3.491 RESID 76 (F): CA 53.118 53.118 55.125 -2.007 RESID 76 (F): CB 40.217 40.217 42.069 -1.852 RESID 76 (F): H 8.069 8.069 7.982 0.087 RESID 77 (S): N 114.348 114.348 113.987 0.361 RESID 77 (S): HA 4.735 4.735 4.864 -0.129 RESID 77 (S): CA 53.572 53.572 57.177 -3.605 RESID 77 (S): CB 63.312 63.312 65.257 -1.945 RESID 77 (S): H 8.976 8.976 8.745 0.231 RESID 78 (V): N 124.421 124.421 125.979 -1.558 RESID 78 (V): HA 4.235 4.235 4.349 -0.114 RESID 78 (V): C 173.326 173.326 175.384 -2.058 RESID 78 (V): CA 59.921 59.921 61.969 -2.048 RESID 78 (V): CB 30.004 30.004 32.837 -2.833 RESID 78 (V): H 8.941 8.941 8.686 0.255 RESID 79 (K): N 129.422 129.422 127.931 1.491 RESID 79 (K): HA 4.398 4.398 4.814 -0.416 RESID 79 (K): C 173.702 173.702 174.881 -1.179 RESID 79 (K): CA 54.028 54.028 54.484 -0.456 RESID 79 (K): CB 30.010 30.010 36.543 -6.533 RESID 79 (K): H 9.177 9.177 9.228 -0.051 RESID 80 (V): N 116.181 116.181 119.010 -2.829 RESID 80 (V): HA 4.261 4.261 4.333 -0.072 RESID 80 (V): CA 58.560 58.560 61.032 -2.472 RESID 80 (V): CB 32.060 32.060 34.299 -2.239 RESID 80 (V): H 7.542 7.542 8.313 -0.771 RESID 81 (C): N 126.647 126.647 124.529 2.118 RESID 81 (C): HA 4.683 4.683 4.691 -0.008 RESID 81 (C): C 169.797 169.797 174.435 -4.638 RESID 81 (C): CA 56.513 56.513 57.712 -1.199 RESID 81 (C): CB 25.931 25.931 28.716 -2.785 RESID 81 (C): H 8.934 8.934 8.698 0.236 RESID 82 (G): N 117.876 117.876 115.612 2.264 RESID 82 (G): C 168.878 168.878 174.358 -5.480 RESID 82 (G): CA 41.560 41.560 46.082 -4.522 RESID 82 (G): H 8.044 8.044 8.562 -0.518 RESID 83 (E): N 116.633 116.633 121.282 -4.649 RESID 83 (E): HA 3.968 3.968 4.401 -0.433 RESID 83 (E): C 175.936 175.936 177.127 -1.191 RESID 83 (E): CA 56.749 56.749 57.188 -0.439 RESID 83 (E): CB 28.196 28.196 30.033 -1.837 RESID 83 (E): H 8.286 8.286 8.681 -0.395 RESID 84 (R): N 113.342 113.342 117.573 -4.231 RESID 84 (R): HA 4.848 4.848 4.595 0.253 RESID 84 (R): C 173.430 173.430 175.806 -2.376 RESID 84 (R): CA 51.314 51.314 55.277 -3.963 RESID 84 (R): CB 29.334 29.334 31.023 -1.689 RESID 84 (R): H 8.366 8.366 8.178 0.188 RESID 85 (K): N 119.067 119.067 118.200 0.867 RESID 85 (K): HA 5.200 5.200 4.787 0.413 RESID 85 (K): C 172.031 172.031 174.457 -2.426 RESID 85 (K): CA 52.900 52.900 55.659 -2.759 RESID 85 (K): CB 32.729 32.729 37.215 -4.486 RESID 85 (K): H 6.794 6.794 7.984 -1.190 RESID 86 (C): N 127.355 127.355 118.184 9.171 RESID 86 (C): HA 4.926 4.926 4.790 0.136 RESID 86 (C): C 168.043 168.043 172.658 -4.615 RESID 86 (C): CA 53.124 53.124 57.540 -4.416 RESID 86 (C): CB 28.422 28.422 31.516 -3.094 RESID 86 (C): H 9.257 9.257 8.552 0.705 RESID 87 (V): N 125.351 125.351 120.256 5.095 RESID 87 (V): HA 4.705 4.705 4.516 0.189 RESID 87 (V): C 171.864 171.864 173.765 -1.901 RESID 87 (V): CA 59.016 59.016 60.825 -1.809 RESID 87 (V): CB 31.144 31.144 34.438 -3.294 RESID 87 (V): H 8.627 8.627 8.832 -0.205 RESID 88 (L): N 127.342 127.342 123.578 3.764 RESID 88 (L): HA 5.324 5.324 5.340 -0.016 RESID 88 (L): C 172.992 172.992 174.704 -1.712 RESID 88 (L): CA 50.172 50.172 53.548 -3.376 RESID 88 (L): CB 42.700 42.700 47.408 -4.708 RESID 88 (L): H 9.566 9.566 8.994 0.572 RESID 89 (F): N 119.585 119.585 120.189 -0.604 RESID 89 (F): HA 5.605 5.605 5.256 0.349 RESID 89 (F): C 174.224 174.224 175.411 -1.187 RESID 89 (F): CA 53.119 53.119 56.920 -3.801 RESID 89 (F): CB 37.031 37.031 42.885 -5.854 RESID 89 (F): H 8.928 8.928 8.698 0.230 RESID 90 (I): N 118.580 118.580 116.478 2.102 RESID 90 (I): HA 5.129 5.129 5.506 -0.377 RESID 90 (I): C 170.904 170.904 174.105 -3.201 RESID 90 (I): CA 56.296 56.296 59.763 -3.466 RESID 90 (I): CB 38.617 38.617 42.098 -3.481 RESID 90 (I): H 9.351 9.351 9.317 0.034 RESID 91 (E): N 122.976 122.976 126.247 -3.271 RESID 91 (E): HA 5.160 5.160 5.211 -0.051 RESID 91 (E): C 172.867 172.867 174.611 -1.744 RESID 91 (E): CA 52.217 52.217 54.793 -2.576 RESID 91 (E): CB 27.975 27.975 33.521 -5.546 RESID 91 (E): H 8.149 8.149 9.347 -1.198 RESID 92 (W): N 126.743 126.743 123.508 3.235 RESID 92 (W): HA 4.850 4.850 5.080 -0.230 RESID 92 (W): C 172.240 172.240 175.520 -3.280 RESID 92 (W): CA 53.806 53.806 56.834 -3.028 RESID 92 (W): CB 28.662 28.662 31.127 -2.465 RESID 92 (W): H 9.313 9.313 8.703 0.610 RESID 93 (E): N 126.797 126.797 120.474 6.323 RESID 93 (E): HA 3.474 3.474 3.991 -0.517 RESID 93 (E): C 172.908 172.908 175.684 -2.776 RESID 93 (E): CA 54.477 54.477 57.517 -3.040 RESID 93 (E): CB 24.124 24.124 28.451 -4.327 RESID 93 (E): H 8.797 8.797 9.099 -0.302 RESID 94 (K): N 108.122 108.122 110.556 -2.434 RESID 94 (K): HA 3.698 3.698 3.995 -0.297 RESID 94 (K): C 172.637 172.637 176.017 -3.380 RESID 94 (K): CA 55.159 55.159 57.338 -2.179 RESID 94 (K): CB 26.840 26.840 30.778 -3.938 RESID 94 (K): H 8.537 8.537 8.612 -0.075 RESID 95 (K): N 120.999 120.999 118.689 2.310 RESID 95 (K): HA 4.560 4.560 4.446 0.114 RESID 95 (K): C 171.572 171.572 174.415 -2.843 RESID 95 (K): CA 51.985 51.985 54.737 -2.752 RESID 95 (K): CB 32.730 32.730 35.883 -3.153 RESID 95 (K): H 7.820 7.820 7.677 0.143 RESID 96 (T): N 115.342 115.342 113.465 1.877 RESID 96 (T): HA 5.254 5.254 4.868 0.386 RESID 96 (T): C 171.518 171.518 172.762 -1.244 RESID 96 (T): CA 58.781 58.781 60.327 -1.546 RESID 96 (T): CB 67.391 67.391 71.125 -3.734 RESID 96 (T): H 7.781 7.781 7.590 0.191 RESID 97 (Y): N 123.430 123.430 121.545 1.885 RESID 97 (Y): HA 4.760 4.760 4.789 -0.029 RESID 97 (Y): C 170.444 170.444 173.946 -3.502 RESID 97 (Y): CA 53.354 53.354 56.495 -3.141 RESID 97 (Y): CB 39.756 39.756 41.489 -1.733 RESID 97 (Y): H 9.020 9.020 9.035 -0.015 RESID 98 (Q): N 122.635 122.635 121.139 1.496 RESID 98 (Q): HA 4.656 4.656 4.659 -0.003 RESID 98 (Q): C 169.901 169.901 173.544 -3.643 RESID 98 (Q): CA 52.894 52.894 54.847 -1.953 RESID 98 (Q): CB 27.974 27.974 31.899 -3.925 RESID 98 (Q): H 8.695 8.695 9.014 -0.319 RESID 99 (L): N 130.510 130.510 127.848 2.662 RESID 99 (L): HA 4.959 4.959 5.233 -0.274 RESID 99 (L): C 169.895 169.895 174.045 -4.150 RESID 99 (L): CA 50.180 50.180 53.227 -3.046 RESID 99 (L): CB 43.146 43.146 45.350 -2.204 RESID 99 (L): H 9.206 9.206 9.000 0.206 RESID 100 (D): N 129.093 129.093 127.483 1.610 RESID 100 (D): HA 5.105 5.105 4.697 0.408 RESID 100 (D): CA 49.501 49.501 53.773 -4.272 RESID 100 (D): CB 39.994 39.994 43.099 -3.105 RESID 100 (D): H 9.060 9.060 8.821 0.239 RESID 101 (L): N 119.756 119.756 119.718 0.038 RESID 101 (L): HA 5.192 5.192 5.095 0.097 RESID 101 (L): C 171.718 171.718 174.121 -2.403 RESID 101 (L): CA 49.501 49.501 52.950 -3.449 RESID 101 (L): CB 42.006 42.006 44.732 -2.726 RESID 101 (L): H 8.536 8.536 8.040 0.496 RESID 102 (F): N 119.803 119.803 119.226 0.577 RESID 102 (F): HA 5.324 5.324 4.969 0.355 RESID 102 (F): CA 52.215 52.215 56.205 -3.990 RESID 102 (F): CB 39.528 39.528 42.200 -2.672 RESID 102 (F): H 8.733 8.733 8.467 0.266 RESID 103 (T): N 107.681 107.681 116.674 -8.993 RESID 103 (T): HA 5.646 5.646 4.819 0.827 RESID 103 (T): C 172.052 172.052 173.496 -1.444 RESID 103 (T): CA 55.611 55.611 60.775 -5.164 RESID 103 (T): CB 69.217 69.217 69.144 0.073 RESID 103 (T): H 7.940 7.940 8.626 -0.686 RESID 104 (A): N 121.958 121.958 128.603 -6.645 RESID 104 (A): HA 4.573 4.573 4.774 -0.201 RESID 104 (A): C 172.992 172.992 175.092 -2.100 RESID 104 (A): CA 47.683 47.683 50.003 -2.320 RESID 104 (A): CB 20.951 20.951 22.314 -1.363 RESID 104 (A): H 8.651 8.651 8.967 -0.316 RESID 105 (L): N 120.296 120.296 119.286 1.010 RESID 105 (L): HA 4.934 4.934 5.094 -0.160 RESID 105 (L): C 172.031 172.031 178.987 -6.956 RESID 105 (L): CA 50.859 50.859 53.553 -2.694 RESID 105 (L): CB 40.201 40.201 43.522 -3.321 RESID 105 (L): H 8.351 8.351 8.398 -0.047 RESID 106 (A): N 124.152 124.152 123.752 0.400 RESID 106 (A): HA 3.827 3.827 4.000 -0.173 RESID 106 (A): C 178.338 178.338 179.160 -0.822 RESID 106 (A): CA 54.032 54.032 55.276 -1.244 RESID 106 (A): CB 15.507 15.507 18.503 -2.996 RESID 106 (A): H 8.068 8.068 8.388 -0.320 RESID 107 (E): N 115.897 115.897 114.126 1.771 RESID 107 (E): HA 4.261 4.261 4.085 0.176 RESID 107 (E): C 174.892 174.892 176.615 -1.723 RESID 107 (E): CA 56.292 56.292 57.441 -1.149 RESID 107 (E): CB 26.159 26.159 28.810 -2.651 RESID 107 (E): H 9.664 9.664 8.604 1.060 RESID 108 (E): N 115.684 115.684 119.113 -3.429 RESID 108 (E): HA 4.512 4.512 4.321 0.191 RESID 108 (E): CA 52.671 52.671 54.900 -2.229 RESID 108 (E): CB 27.747 27.747 28.730 -0.983 RESID 108 (E): H 7.632 7.632 7.856 -0.224 RESID 109 (K): N 119.324 119.324 122.043 -2.719 RESID 109 (K): HA 3.843 3.843 4.188 -0.345 RESID 109 (K): C 169.839 169.839 176.159 -6.320 RESID 109 (K): CA 60.592 60.592 61.978 -1.386 RESID 109 (K): CB 28.655 28.655 31.187 -2.532 RESID 109 (K): H 7.552 7.552 7.336 0.216 RESID 110 (P): HA 3.925 3.925 4.466 -0.541 RESID 110 (P): C 174.285 174.285 179.143 -4.858 RESID 110 (P): CA 63.998 63.998 65.689 -1.691 RESID 110 (P): CB 27.747 27.747 31.476 -3.729 RESID 111 (Y): N 114.378 114.378 118.041 -3.663 RESID 111 (Y): HA 3.830 3.830 4.183 -0.353 RESID 111 (Y): C 176.584 176.584 178.459 -1.875 RESID 111 (Y): CA 56.745 56.745 61.047 -4.302 RESID 111 (Y): CB 33.638 33.638 36.834 -3.196 RESID 111 (Y): H 6.388 6.388 8.464 -2.076 RESID 112 (A): N 124.190 124.190 121.419 2.771 RESID 112 (A): HA 3.899 3.899 4.092 -0.193 RESID 112 (A): C 176.208 176.208 179.632 -3.424 RESID 112 (A): CA 52.667 52.667 55.317 -2.650 RESID 112 (A): CB 16.420 16.420 18.349 -1.929 RESID 112 (A): H 8.620 8.620 7.715 0.905 RESID 113 (I): N 118.663 118.663 118.858 -0.195 RESID 113 (I): HA 3.326 3.326 3.874 -0.548 RESID 113 (I): C 175.477 175.477 178.011 -2.534 RESID 113 (I): CA 64.221 64.221 63.403 0.818 RESID 113 (I): CB 35.664 35.664 36.844 -1.180 RESID 113 (I): H 8.640 8.640 7.636 1.004 RESID 114 (F): N 121.946 121.946 120.324 1.622 RESID 114 (F): HA 4.550 4.550 4.473 0.077 RESID 114 (F): C 175.372 175.372 177.878 -2.506 RESID 114 (F): CA 59.451 59.451 61.310 -1.859 RESID 114 (F): CB 37.723 37.723 38.595 -0.872 RESID 114 (F): H 7.777 7.777 8.796 -1.019 RESID 115 (H): N 118.270 118.270 118.945 -0.675 RESID 115 (H): HA 3.920 3.920 3.894 0.026 RESID 115 (H): C 174.328 174.328 177.148 -2.820 RESID 115 (H): CA 57.425 57.425 59.291 -1.866 RESID 115 (H): CB 30.010 30.010 30.144 -0.134 RESID 115 (H): H 8.276 8.276 7.946 0.330 RESID 116 (F): N 109.884 109.884 114.929 -5.045 RESID 116 (F): HA 4.440 4.440 4.456 -0.016 RESID 116 (F): C 174.850 174.850 176.718 -1.868 RESID 116 (F): CA 57.199 57.199 59.908 -2.709 RESID 116 (F): CB 34.997 34.997 38.297 -3.300 RESID 116 (F): H 8.614 8.614 8.116 0.498 RESID 117 (T): N 116.995 116.995 115.154 1.841 RESID 117 (T): HA 4.309 4.309 4.057 0.252 RESID 117 (T): CA 64.224 64.224 66.679 -2.455 RESID 117 (T): CB 65.341 65.341 69.296 -3.955 RESID 117 (T): H 7.623 7.623 7.825 -0.202 RESID 118 (G): N 106.807 106.807 106.432 0.375 RESID 118 (G): C 167.625 167.625 171.814 -4.189 RESID 118 (G): CA 41.569 41.569 44.669 -3.100 RESID 118 (G): H 6.897 6.897 7.927 -1.030 RESID 119 (P): HA 4.668 4.668 4.650 0.018 RESID 119 (P): C 174.690 174.690 176.844 -2.154 RESID 119 (P): CA 60.373 60.373 62.161 -1.788 RESID 119 (P): CB 32.051 32.051 33.535 -1.484 RESID 120 (V): N 122.263 122.263 124.598 -2.335 RESID 120 (V): HA 3.025 3.025 3.437 -0.412 RESID 120 (V): C 174.670 174.670 176.975 -2.305 RESID 120 (V): CA 64.901 64.901 65.058 -0.157 RESID 120 (V): CB 28.422 28.422 31.729 -3.307 RESID 120 (V): H 9.418 9.418 8.616 0.802 RESID 121 (S): N 113.164 113.164 115.452 -2.288 RESID 121 (S): HA 3.815 3.815 4.066 -0.251 RESID 121 (S): CA 58.791 58.791 61.712 -2.921 RESID 121 (S): CB 58.548 58.548 62.048 -3.500 RESID 121 (S): H 8.380 8.380 8.378 0.002 RESID 122 (Y): N 124.525 124.525 124.007 0.518 RESID 122 (Y): HA 4.177 4.177 4.094 0.083 RESID 122 (Y): C 173.262 173.262 177.192 -3.930 RESID 122 (Y): CA 56.524 56.524 60.498 -3.974 RESID 122 (Y): CB 36.811 36.811 38.084 -1.273 RESID 122 (Y): H 6.441 6.441 7.479 -1.038 RESID 123 (L): N 117.017 117.017 119.318 -2.301 RESID 123 (L): HA 3.506 3.506 3.507 -0.001 RESID 123 (L): C 176.772 176.772 178.687 -1.915 RESID 123 (L): CA 54.702 54.702 57.916 -3.214 RESID 123 (L): CB 37.952 37.952 41.251 -3.299 RESID 123 (L): H 7.416 7.416 7.121 0.295 RESID 124 (I): N 117.820 117.820 119.149 -1.329 RESID 124 (I): HA 3.502 3.502 3.473 0.029 RESID 124 (I): C 175.957 175.957 178.329 -2.372 RESID 124 (I): CA 62.871 62.871 65.086 -2.215 RESID 124 (I): CB 35.225 35.225 37.248 -2.023 RESID 124 (I): H 8.440 8.440 8.361 0.079 RESID 125 (R): N 120.740 120.740 118.987 1.753 RESID 125 (R): HA 4.103 4.103 3.990 0.113 RESID 125 (R): C 176.813 176.813 178.932 -2.119 RESID 125 (R): CA 56.973 56.973 58.207 -1.234 RESID 125 (R): CB 27.288 27.288 29.279 -1.991 RESID 125 (R): H 7.086 7.086 7.743 -0.657 RESID 126 (I): N 122.126 122.126 121.229 0.897 RESID 126 (I): HA 3.413 3.413 3.324 0.089 RESID 126 (I): C 171.718 171.718 177.912 -6.194 RESID 126 (I): CA 59.917 59.917 63.638 -3.721 RESID 126 (I): CB 33.627 33.627 37.001 -3.374 RESID 126 (I): H 7.811 7.811 7.689 0.122 RESID 127 (R): N 119.063 119.063 119.591 -0.528 RESID 127 (R): HA 3.913 3.913 3.961 -0.048 RESID 127 (R): C 177.001 177.001 178.699 -1.698 RESID 127 (R): CA 57.659 57.659 59.545 -1.886 RESID 127 (R): CB 27.521 27.521 29.730 -2.209 RESID 127 (R): H 8.807 8.807 8.483 0.324 RESID 128 (A): N 122.268 122.268 120.970 1.298 RESID 128 (A): HA 4.182 4.182 4.171 0.011 RESID 128 (A): C 177.502 177.502 179.502 -2.000 RESID 128 (A): CA 52.443 52.443 54.831 -2.388 RESID 128 (A): CB 15.059 15.059 18.107 -3.048 RESID 128 (A): H 7.987 7.987 7.880 0.107 RESID 129 (A): N 121.273 121.273 122.116 -0.843 RESID 129 (A): HA 4.265 4.265 4.077 0.188 RESID 129 (A): C 178.735 178.735 179.925 -1.190 RESID 129 (A): CA 52.226 52.226 55.093 -2.867 RESID 129 (A): CB 15.512 15.512 18.407 -2.895 RESID 129 (A): H 7.528 7.528 7.830 -0.302 RESID 130 (L): N 118.557 118.557 118.324 0.233 RESID 130 (L): HA 4.205 4.205 3.992 0.213 RESID 130 (L): C 177.106 177.106 179.515 -2.409 RESID 130 (L): CA 54.709 54.709 58.130 -3.421 RESID 130 (L): CB 38.618 38.618 41.600 -2.982 RESID 130 (L): H 8.388 8.388 8.566 -0.178 RESID 131 (K): N 121.673 121.673 120.575 1.098 RESID 131 (K): HA 4.271 4.271 4.182 0.089 RESID 131 (K): C 177.440 177.440 179.186 -1.746 RESID 131 (K): CA 56.753 56.753 59.207 -2.454 RESID 131 (K): CB 29.557 29.557 32.060 -2.503 RESID 131 (K): H 8.325 8.325 8.123 0.202 RESID 132 (K): N 117.933 117.933 117.669 0.264 RESID 132 (K): HA 4.158 4.158 4.191 -0.033 RESID 132 (K): C 174.642 174.642 178.827 -4.185 RESID 132 (K): CA 56.065 56.065 57.850 -1.785 RESID 132 (K): CB 29.557 29.557 32.132 -2.575 RESID 132 (K): H 7.342 7.342 7.691 -0.349 RESID 133 (K): N 116.405 116.405 116.657 -0.252 RESID 133 (K): HA 4.417 4.417 4.322 0.095 RESID 133 (K): C 171.781 171.781 176.235 -4.454 RESID 133 (K): CA 52.443 52.443 56.176 -3.733 RESID 133 (K): CB 30.465 30.465 32.379 -1.914 RESID 133 (K): H 7.373 7.373 7.648 -0.275 RESID 134 (N): N 112.355 112.355 115.532 -3.177 RESID 134 (N): HA 4.339 4.339 4.386 -0.047 RESID 134 (N): C 171.133 171.133 173.290 -2.157 RESID 134 (N): CA 51.993 51.993 53.962 -1.969 RESID 134 (N): CB 34.091 34.091 36.942 -2.851 RESID 134 (N): H 7.969 7.969 7.691 0.278 RESID 135 (Y): N 114.995 114.995 117.360 -2.365 RESID 135 (Y): HA 5.705 5.705 5.399 0.306 RESID 135 (Y): C 173.556 173.556 174.271 -0.715 RESID 135 (Y): CA 53.351 53.351 56.699 -3.348 RESID 135 (Y): CB 39.756 39.756 43.437 -3.681 RESID 135 (Y): H 7.748 7.748 8.581 -0.833 RESID 136 (K): N 121.899 121.899 122.559 -0.660 RESID 136 (K): HA 4.636 4.636 4.843 -0.207 RESID 136 (K): C 170.632 170.632 174.538 -3.906 RESID 136 (K): CA 52.452 52.452 54.871 -2.419 RESID 136 (K): CB 33.182 33.182 36.139 -2.957 RESID 136 (K): H 9.319 9.319 8.756 0.563 RESID 137 (L): N 126.698 126.698 127.983 -1.285 RESID 137 (L): HA 5.372 5.372 4.840 0.532 RESID 137 (L): C 172.679 172.679 175.427 -2.748 RESID 137 (L): CA 50.631 50.631 54.886 -4.255 RESID 137 (L): CB 44.069 44.069 43.903 0.166 RESID 137 (L): H 8.856 8.856 8.800 0.056 RESID 138 (N): N 125.299 125.299 122.308 2.991 RESID 138 (N): HA 4.750 4.750 5.041 -0.291 RESID 138 (N): C 172.198 172.198 174.453 -2.255 RESID 138 (N): CA 49.727 49.727 53.167 -3.440 RESID 138 (N): CB 35.446 35.446 42.480 -7.034 RESID 138 (N): H 8.856 8.856 8.666 0.190 RESID 139 (Q): N 116.462 116.462 119.505 -3.043 RESID 139 (Q): HA 3.538 3.538 4.286 -0.748 RESID 139 (Q): C 171.363 171.363 174.131 -2.768 RESID 139 (Q): CA 54.480 54.480 57.130 -2.650 RESID 139 (Q): CB 23.668 23.668 28.369 -4.701 RESID 139 (Q): H 9.317 9.317 8.948 0.369 RESID 140 (Y): N 120.138 120.138 113.118 7.020 RESID 140 (Y): HA 4.507 4.507 4.660 -0.153 RESID 140 (Y): CA 54.480 54.480 57.551 -3.071 RESID 140 (Y): CB 35.452 35.452 40.011 -4.559 RESID 140 (Y): H 8.590 8.590 7.692 0.898 RESID 141 (G): N 105.529 105.529 105.291 0.238 RESID 141 (G): C 165.370 165.370 171.908 -6.538 RESID 141 (G): CA 41.566 41.566 45.403 -3.837 RESID 141 (G): H 7.236 7.236 7.708 -0.472 RESID 142 (L): N 119.237 119.237 120.094 -0.857 RESID 142 (L): HA 4.947 4.947 5.332 -0.385 RESID 142 (L): C 169.860 169.860 174.939 -5.079 RESID 142 (L): CA 50.180 50.180 53.171 -2.991 RESID 142 (L): CB 42.700 42.700 45.965 -3.264 RESID 142 (L): H 7.516 7.516 8.689 -1.173 RESID 143 (F): N 122.506 122.506 123.046 -0.540 RESID 143 (F): HA 5.096 5.096 5.046 0.050 RESID 143 (F): C 172.470 172.470 174.789 -2.319 RESID 143 (F): CA 53.571 53.571 57.049 -3.478 RESID 143 (F): CB 40.430 40.430 41.022 -0.592 RESID 143 (F): H 9.403 9.403 9.502 -0.099 RESID 144 (K): N 122.899 122.899 125.742 -2.843 RESID 144 (K): HA 4.683 4.683 4.366 0.317 RESID 144 (K): C 174.224 174.224 176.826 -2.602 RESID 144 (K): CA 52.670 52.670 54.330 -1.660 RESID 144 (K): CB 31.598 31.598 32.526 -0.928 RESID 144 (K): H 8.931 8.931 9.063 -0.132 RESID 145 (N): N 126.562 126.562 126.478 0.084 RESID 145 (N): HA 4.250 4.250 4.283 -0.033 RESID 145 (N): CA 53.223 53.223 54.389 -1.166 RESID 145 (N): CB 34.577 34.577 37.749 -3.172 RESID 145 (N): H 9.225 9.225 8.624 0.601 RESID 146 (Q): N 112.109 112.109 110.941 1.168 RESID 146 (Q): HA 3.990 3.990 3.968 0.022 RESID 146 (Q): CA 54.316 54.316 57.769 -3.453 RESID 146 (Q): CB 25.019 25.019 28.089 -3.070 RESID 146 (Q): H 8.869 8.869 8.824 0.045 RESID 147 (T): N 116.974 116.974 117.563 -0.589 RESID 147 (T): HA 4.560 4.560 4.406 0.154 RESID 147 (T): C 170.444 170.444 173.350 -2.906 RESID 147 (T): CA 59.235 59.235 61.917 -2.682 RESID 147 (T): CB 68.081 68.081 69.535 -1.454 RESID 147 (T): H 8.018 8.018 7.771 0.247 RESID 148 (L): N 130.060 130.060 130.761 -0.701 RESID 148 (L): HA 3.652 3.652 4.056 -0.404 RESID 148 (L): C 173.952 173.952 175.528 -1.576 RESID 148 (L): CA 53.120 53.120 55.040 -1.920 RESID 148 (L): CB 39.982 39.982 42.492 -2.510 RESID 148 (L): H 8.717 8.717 8.732 -0.015 RESID 149 (V): N 130.244 130.244 127.584 2.660 RESID 149 (V): HA 4.222 4.222 4.579 -0.357 RESID 149 (V): C 172.094 172.094 173.947 -1.853 RESID 149 (V): CA 56.970 56.970 58.878 -1.908 RESID 149 (V): CB 29.780 29.780 35.161 -5.381 RESID 149 (V): H 9.015 9.015 9.074 -0.059 RESID 150 (P): HA 4.534 4.534 4.456 0.078 RESID 150 (P): C 173.323 173.323 175.582 -2.259 RESID 150 (P): CA 59.697 59.697 62.279 -2.582 RESID 150 (P): CB 27.064 27.064 32.367 -5.303 RESID 151 (L): N 123.695 123.695 115.644 8.051 RESID 151 (L): HA 4.395 4.395 4.575 -0.180 RESID 151 (L): C 174.892 174.892 176.823 -1.931 RESID 151 (L): CA 51.545 51.545 52.995 -1.450 RESID 151 (L): CB 42.476 42.476 42.851 -0.375 RESID 151 (L): H 7.941 7.941 8.146 -0.205 RESID 152 (K): N 126.881 126.881 120.677 6.204 RESID 152 (K): HA 4.505 4.505 4.512 -0.007 RESID 152 (K): C 172.261 172.261 175.154 -2.893 RESID 152 (K): CA 52.335 52.335 55.734 -3.400 RESID 152 (K): CB 27.594 27.594 32.017 -4.423 RESID 152 (K): H 9.306 9.306 8.472 0.834 RESID 153 (I): N 114.198 114.198 116.752 -2.554 RESID 153 (I): HA 4.584 4.584 4.398 0.186 RESID 153 (I): C 173.075 173.075 173.664 -0.589 RESID 153 (I): CA 56.304 56.304 59.299 -2.995 RESID 153 (I): CB 39.979 39.979 40.908 -0.929 RESID 153 (I): H 7.154 7.154 7.590 -0.436 RESID 154 (T): N 111.055 111.055 112.761 -1.706 RESID 154 (T): HA 4.539 4.539 4.589 -0.050 RESID 154 (T): CA 59.704 59.704 62.158 -2.454 RESID 154 (T): CB 68.529 68.529 69.876 -1.347 RESID 154 (T): H 9.370 9.370 8.366 1.004 RESID 155 (T): N 111.163 111.163 117.013 -5.850 RESID 155 (T): HA 4.899 4.899 4.547 0.352 RESID 155 (T): C 172.081 172.081 175.105 -3.024 RESID 155 (T): CA 56.519 56.519 61.027 -4.508 RESID 155 (T): CB 70.667 70.667 70.759 -0.092 RESID 155 (T): H 7.692 7.692 7.606 0.086 RESID 156 (E): N 123.371 123.371 125.130 -1.759 RESID 156 (E): HA 3.758 3.758 3.955 -0.197 RESID 156 (E): CA 56.758 56.758 61.133 -4.375 RESID 156 (E): CB 26.873 26.873 29.550 -2.677 RESID 156 (E): H 9.411 9.411 8.951 0.460 RESID 157 (K): N 119.344 119.344 119.319 0.025 RESID 157 (K): HA 3.791 3.791 3.845 -0.054 RESID 157 (K): C 175.957 175.957 179.179 -3.222 RESID 157 (K): CA 57.879 57.879 59.433 -1.554 RESID 157 (K): CB 29.768 29.768 31.257 -1.489 RESID 157 (K): H 8.238 8.238 8.402 -0.164 RESID 158 (E): N 117.820 117.820 119.240 -1.420 RESID 158 (E): HA 3.849 3.849 4.109 -0.260 RESID 158 (E): C 176.131 176.131 178.975 -2.844 RESID 158 (E): CA 56.296 56.296 59.110 -2.814 RESID 158 (E): CB 27.519 27.519 28.923 -1.404 RESID 158 (E): H 7.581 7.581 8.204 -0.623 RESID 159 (L): N 120.044 120.044 121.060 -1.016 RESID 159 (L): HA 3.637 3.637 4.008 -0.371 RESID 159 (L): C 173.681 173.681 178.560 -4.879 RESID 159 (L): CA 55.843 55.843 58.224 -2.381 RESID 159 (L): CB 38.381 38.381 41.800 -3.419 RESID 159 (L): H 7.576 7.576 8.129 -0.553 RESID 160 (I): N 117.708 117.708 116.283 1.425 RESID 160 (I): HA 3.182 3.182 3.575 -0.393 RESID 160 (I): C 174.328 174.328 177.494 -3.166 RESID 160 (I): CA 62.868 62.868 65.344 -2.476 RESID 160 (I): CB 35.893 35.893 37.276 -1.383 RESID 160 (I): H 7.823 7.823 8.499 -0.676 RESID 161 (K): N 117.822 117.822 119.725 -1.903 RESID 161 (K): HA 4.214 4.214 4.104 0.110 RESID 161 (K): C 178.212 178.212 178.667 -0.455 RESID 161 (K): CA 56.516 56.516 58.801 -2.285 RESID 161 (K): CB 29.333 29.333 31.909 -2.576 RESID 161 (K): H 7.435 7.435 8.386 -0.951 RESID 162 (E): N 121.391 121.391 120.220 1.171 RESID 162 (E): HA 3.960 3.960 4.068 -0.108 RESID 162 (E): C 175.978 175.978 177.797 -1.819 RESID 162 (E): CA 55.832 55.832 58.659 -2.827 RESID 162 (E): CB 26.156 26.156 29.852 -3.696 RESID 162 (E): H 8.255 8.255 7.785 0.470 RESID 163 (L): N 116.062 116.062 116.888 -0.826 RESID 163 (L): HA 3.949 3.949 3.911 0.038 RESID 163 (L): CA 52.671 52.671 55.731 -3.060 RESID 163 (L): CB 39.530 39.530 42.665 -3.135 RESID 163 (L): H 7.833 7.833 7.844 -0.011 RESID 164 (G): N 104.226 104.226 104.768 -0.542 RESID 164 (G): C 171.697 171.697 173.923 -2.226 RESID 164 (G): CA 42.242 42.242 44.446 -2.204 RESID 164 (G): H 7.620 7.620 7.535 0.085 RESID 165 (F): N 118.516 118.516 119.548 -1.032 RESID 165 (F): HA 4.862 4.862 4.868 -0.006 RESID 165 (F): C 171.843 171.843 174.821 -2.978 RESID 165 (F): CA 53.361 53.361 56.105 -2.744 RESID 165 (F): CB 38.621 38.621 42.059 -3.438 RESID 165 (F): H 7.333 7.333 8.177 -0.844 RESID 166 (T): N 116.657 116.657 113.219 3.438 RESID 166 (T): HA 4.138 4.138 4.306 -0.168 RESID 166 (T): C 171.739 171.739 173.996 -2.257 RESID 166 (T): CA 60.154 60.154 61.556 -1.402 RESID 166 (T): CB 67.148 67.148 69.773 -2.625 RESID 166 (T): H 8.514 8.514 8.523 -0.009 RESID 167 (Y): N 127.611 127.611 124.752 2.859 RESID 167 (Y): HA 4.040 4.040 4.571 -0.531 RESID 167 (Y): CA 58.110 58.110 58.269 -0.159 RESID 167 (Y): CB 35.312 35.312 38.508 -3.196 RESID 167 (Y): H 8.995 8.995 8.603 0.392 RESID 168 (R): N 126.847 126.847 127.406 -0.559 RESID 168 (R): HA 4.472 4.472 4.446 0.026 RESID 168 (R): C 172.971 172.971 173.920 -0.949 RESID 168 (R): CA 49.948 49.948 53.551 -3.603 RESID 168 (R): CB 30.236 30.236 32.219 -1.983 RESID 168 (R): H 7.205 7.205 8.590 -1.385 RESID 169 (I): N 120.147 120.147 118.309 1.838 RESID 169 (I): HA 4.126 4.126 4.417 -0.291 RESID 169 (I): C 172.031 172.031 175.723 -3.692 RESID 169 (I): CA 58.334 58.334 56.989 1.345 RESID 169 (I): CB 32.957 32.957 39.570 -6.613 RESID 169 (I): H 8.351 8.351 7.879 0.472 RESID 170 (P): HA 3.361 3.361 4.161 -0.800 RESID 170 (P): C 174.623 174.623 178.414 -3.791 RESID 170 (P): CA 64.454 64.454 64.828 -0.374 RESID 170 (P): CB 29.329 29.329 31.745 -2.416 RESID 171 (K): N 113.088 113.088 118.462 -5.374 RESID 171 (K): HA 4.295 4.295 4.085 0.210 RESID 171 (K): C 173.347 173.347 177.895 -4.548 RESID 171 (K): CA 55.167 55.167 58.697 -3.530 RESID 171 (K): CB 30.010 30.010 31.921 -1.911 RESID 171 (K): H 8.334 8.334 8.376 -0.042 RESID 172 (K): N 116.602 116.602 117.385 -0.783 RESID 172 (K): HA 4.320 4.320 4.328 -0.008 RESID 172 (K): C 172.867 172.867 174.977 -2.110 RESID 172 (K): CA 51.763 51.763 54.822 -3.059 RESID 172 (K): CB 30.010 30.010 32.840 -2.829 RESID 172 (K): H 7.806 7.806 7.387 0.419 RESID 173 (R): N 121.494 121.494 118.164 3.330 RESID 173 (R): HA 3.404 3.404 3.822 -0.418 RESID 173 (R): C 170.089 170.089 175.075 -4.986 RESID 173 (R): CA 54.713 54.713 56.489 -1.776 RESID 173 (R): CB 26.837 26.837 28.203 -1.365 RESID 173 (R): H 6.852 6.852 7.671 -0.819 N HA C CA CB H RESID 3 (T): 1.099 0.342 -2.456 -1.579 -2.846 0.653 RESID 4 (L): -1.845 -0.141 -2.240 -2.446 -4.248 -0.414 RESID 5 (I): -2.392 0.048 -1.615 -2.936 -2.559 -0.332 RESID 6 (Q): 2.601 0.003 -2.814 -2.867 -1.689 -0.194 RESID 7 (G): -1.028 ----- -4.113 -2.517 ----- 0.011 RESID 8 (K): -2.213 -0.315 -1.669 -0.892 -2.309 0.561 RESID 9 (K): 0.226 -0.054 -1.874 -2.660 -2.652 -0.044 RESID 10 (I): 4.476 -0.902 -2.406 -2.173 -3.519 -0.589 RESID 11 (V): -2.407 -0.407 -3.726 -0.893 -2.124 -0.419 RESID 12 (N): -2.202 -0.044 ----- -2.674 -2.682 -0.186 RESID 13 (H): 0.213 -0.074 -2.920 -2.934 -0.888 -0.104 RESID 14 (L): -3.318 -0.166 -3.325 -3.648 -2.330 -0.402 RESID 15 (R): -3.672 -0.208 -4.880 -1.822 -2.475 -0.744 RESID 16 (S): -4.872 0.477 -1.018 -5.776 -1.731 -0.809 RESID 17 (R): 4.079 0.004 0.761 -0.825 -1.296 0.434 RESID 18 (L): 0.723 0.512 -1.974 -2.580 -1.394 1.492 RESID 19 (A): 0.495 -0.075 -4.232 -2.864 -1.101 0.032 RESID 20 (F): -6.581 0.511 -3.270 -2.318 -2.274 -0.217 RESID 21 (E): 1.140 -0.119 -2.522 -2.033 -4.514 -1.156 RESID 22 (Y): -1.510 -0.158 -3.017 -2.850 -2.323 -0.346 RESID 23 (N): -0.252 -0.183 -2.171 -3.158 -3.091 -0.385 RESID 24 (G): 0.446 ----- -3.248 -2.305 ----- 0.216 RESID 25 (Q): -0.883 -0.046 -3.986 -3.175 -0.463 -0.381 RESID 26 (L): -1.102 -0.235 -3.423 -2.902 -3.498 -0.192 RESID 27 (I): 5.614 -0.341 -1.876 -1.729 -3.897 -0.034 RESID 28 (K): -1.813 -0.411 -1.958 -1.740 -2.771 -0.228 RESID 29 (I): 4.954 -0.298 -0.947 -2.158 -4.564 -0.735 RESID 30 (L): 3.701 -0.839 ----- -0.354 -5.356 0.536 RESID 31 (S): -0.075 -0.236 ----- -1.558 -2.668 -0.221 RESID 32 (K): -2.667 0.060 -3.900 -3.355 -3.593 -0.276 RESID 33 (N): 3.896 0.022 -0.440 -3.403 -5.405 0.210 RESID 34 (I): -1.292 0.169 -1.044 -2.294 -3.751 0.138 RESID 35 (V): 0.930 -0.060 -1.850 -2.756 -1.602 0.390 RESID 36 (A): -0.977 -0.206 -2.791 -1.452 -3.300 0.264 RESID 37 (V): -3.510 0.025 -2.031 -2.826 -4.603 -0.550 RESID 38 (G): -1.784 ----- -2.589 -2.057 ----- 0.248 RESID 39 (S): -1.462 0.142 ----- -3.975 -3.146 -0.489 RESID 40 (L): 0.844 -0.037 0.434 -0.976 -1.969 0.312 RESID 41 (R): 2.926 -0.285 -3.871 -1.642 -3.486 -0.604 RESID 42 (R): -4.413 -0.592 -5.404 -2.513 -2.866 -0.729 RESID 43 (E): -0.992 -0.340 -1.829 -2.716 -3.930 -0.074 RESID 44 (E): 0.212 -0.299 -4.568 -0.341 -4.823 -0.821 RESID 45 (K): -5.489 -0.416 -2.428 -0.830 -2.862 -0.707 RESID 46 (M): -1.529 0.381 -3.503 -4.878 -5.265 -0.170 RESID 47 (L): 1.515 -0.019 -3.296 -5.054 -5.279 0.689 RESID 48 (N): 4.749 -0.265 -2.845 -0.442 -5.469 1.124 RESID 49 (D): 3.516 -0.765 ----- -3.701 -4.904 -0.054 RESID 50 (V): -3.656 -0.144 -4.867 -2.143 -2.160 -0.770 RESID 51 (D): -2.727 0.171 ----- -3.394 -2.651 0.133 RESID 52 (L): 0.687 -0.116 -4.944 -3.830 -1.347 0.407 RESID 53 (L): 0.421 -0.115 ----- -4.061 -0.396 0.040 RESID 54 (I): 2.433 0.092 -2.969 -3.896 -1.688 0.042 RESID 55 (I): -2.140 0.180 -2.097 -5.132 -4.814 0.663 RESID 56 (V): 3.542 -0.287 ----- -1.776 -3.176 0.273 RESID 57 (P): ----- -0.033 -2.241 -1.474 -1.987 ----- RESID 58 (E): -3.596 0.276 -2.802 -3.181 -2.667 -0.947 RESID 59 (K): 0.742 -0.098 -1.777 -2.335 -2.998 0.111 RESID 60 (K): -1.933 0.270 -3.919 -2.875 -2.962 0.691 RESID 61 (L): -3.319 0.721 -3.444 -4.368 -2.117 -0.276 RESID 62 (L): 0.371 -0.100 ----- -1.250 -2.729 -0.396 RESID 63 (K): -2.835 -0.125 -5.592 -3.143 -3.370 0.619 RESID 64 (H): -2.149 0.036 -2.973 -3.679 0.083 -0.021 RESID 65 (V): 2.071 -0.472 -2.725 0.090 -2.840 -0.104 RESID 66 (L): -5.522 -0.017 -1.992 -2.168 -4.479 1.429 RESID 67 (P): ----- 0.215 -3.233 -2.568 -3.030 ----- RESID 68 (N): -3.103 0.357 ----- -3.969 -2.741 -0.881 RESID 69 (I): 0.456 0.122 -1.972 -2.720 -4.702 -1.384 RESID 70 (R): -0.660 0.197 -1.871 -2.516 -4.469 -0.272 RESID 71 (I): -0.576 -0.233 -3.302 -2.415 -5.482 -1.120 RESID 72 (K): 1.016 -0.143 -2.394 -2.148 -1.920 0.268 RESID 73 (G): 0.566 ----- -2.795 -1.980 ----- 0.018 RESID 74 (L): 0.283 0.157 -2.110 -3.058 -3.661 -0.130 RESID 75 (S): 2.586 0.038 -3.003 -1.668 -2.784 0.474 RESID 76 (F): -2.566 -0.135 -3.491 -2.007 -1.852 0.087 RESID 77 (S): 0.361 -0.129 ----- -3.605 -1.945 0.231 RESID 78 (V): -1.558 -0.114 -2.058 -2.048 -2.833 0.255 RESID 79 (K): 1.491 -0.416 -1.179 -0.456 -6.533 -0.051 RESID 80 (V): -2.829 -0.072 ----- -2.472 -2.239 -0.771 RESID 81 (C): 2.118 -0.008 -4.638 -1.199 -2.785 0.236 RESID 82 (G): 2.264 ----- -5.480 -4.522 ----- -0.518 RESID 83 (E): -4.649 -0.433 -1.191 -0.439 -1.837 -0.395 RESID 84 (R): -4.231 0.253 -2.376 -3.963 -1.689 0.188 RESID 85 (K): 0.867 0.413 -2.426 -2.759 -4.486 -1.190 RESID 86 (C): 9.171 0.136 -4.615 -4.416 -3.094 0.705 RESID 87 (V): 5.095 0.189 -1.901 -1.809 -3.294 -0.205 RESID 88 (L): 3.764 -0.016 -1.712 -3.376 -4.708 0.572 RESID 89 (F): -0.604 0.349 -1.187 -3.801 -5.854 0.230 RESID 90 (I): 2.102 -0.377 -3.201 -3.466 -3.481 0.034 RESID 91 (E): -3.271 -0.051 -1.744 -2.576 -5.546 -1.198 RESID 92 (W): 3.235 -0.230 -3.280 -3.028 -2.465 0.610 RESID 93 (E): 6.323 -0.517 -2.776 -3.040 -4.327 -0.302 RESID 94 (K): -2.434 -0.297 -3.380 -2.179 -3.938 -0.075 RESID 95 (K): 2.310 0.114 -2.843 -2.752 -3.153 0.143 RESID 96 (T): 1.877 0.386 -1.244 -1.546 -3.734 0.191 RESID 97 (Y): 1.885 -0.029 -3.502 -3.141 -1.733 -0.015 RESID 98 (Q): 1.496 -0.003 -3.643 -1.953 -3.925 -0.319 RESID 99 (L): 2.662 -0.274 -4.150 -3.046 -2.204 0.206 RESID 100 (D): 1.610 0.408 ----- -4.272 -3.105 0.239 RESID 101 (L): 0.038 0.097 -2.403 -3.449 -2.726 0.496 RESID 102 (F): 0.577 0.355 ----- -3.990 -2.672 0.266 RESID 103 (T): -8.993 0.827 -1.444 -5.164 0.073 -0.686 RESID 104 (A): -6.645 -0.201 -2.100 -2.320 -1.363 -0.316 RESID 105 (L): 1.010 -0.160 -6.956 -2.694 -3.321 -0.047 RESID 106 (A): 0.400 -0.173 -0.822 -1.244 -2.996 -0.320 RESID 107 (E): 1.771 0.176 -1.723 -1.149 -2.651 1.060 RESID 108 (E): -3.429 0.191 ----- -2.229 -0.983 -0.224 RESID 109 (K): -2.719 -0.345 -6.320 -1.386 -2.532 0.216 RESID 110 (P): ----- -0.541 -4.858 -1.691 -3.729 ----- RESID 111 (Y): -3.663 -0.353 -1.875 -4.302 -3.196 -2.076 RESID 112 (A): 2.771 -0.193 -3.424 -2.650 -1.929 0.905 RESID 113 (I): -0.195 -0.548 -2.534 0.818 -1.180 1.004 RESID 114 (F): 1.622 0.077 -2.506 -1.859 -0.872 -1.019 RESID 115 (H): -0.675 0.026 -2.820 -1.866 -0.134 0.330 RESID 116 (F): -5.045 -0.016 -1.868 -2.709 -3.300 0.498 RESID 117 (T): 1.841 0.252 ----- -2.455 -3.955 -0.202 RESID 118 (G): 0.375 ----- -4.189 -3.100 ----- -1.030 RESID 119 (P): ----- 0.018 -2.154 -1.788 -1.484 ----- RESID 120 (V): -2.335 -0.412 -2.305 -0.157 -3.307 0.802 RESID 121 (S): -2.288 -0.251 ----- -2.921 -3.500 0.002 RESID 122 (Y): 0.518 0.083 -3.930 -3.974 -1.273 -1.038 RESID 123 (L): -2.301 -0.001 -1.915 -3.214 -3.299 0.295 RESID 124 (I): -1.329 0.029 -2.372 -2.215 -2.023 0.079 RESID 125 (R): 1.753 0.113 -2.119 -1.234 -1.991 -0.657 RESID 126 (I): 0.897 0.089 -6.194 -3.721 -3.374 0.122 RESID 127 (R): -0.528 -0.048 -1.698 -1.886 -2.209 0.324 RESID 128 (A): 1.298 0.011 -2.000 -2.388 -3.048 0.107 RESID 129 (A): -0.843 0.188 -1.190 -2.867 -2.895 -0.302 RESID 130 (L): 0.233 0.213 -2.409 -3.421 -2.982 -0.178 RESID 131 (K): 1.098 0.089 -1.746 -2.454 -2.503 0.202 RESID 132 (K): 0.264 -0.033 -4.185 -1.785 -2.575 -0.349 RESID 133 (K): -0.252 0.095 -4.454 -3.733 -1.914 -0.275 RESID 134 (N): -3.177 -0.047 -2.157 -1.969 -2.851 0.278 RESID 135 (Y): -2.365 0.306 -0.715 -3.348 -3.681 -0.833 RESID 136 (K): -0.660 -0.207 -3.906 -2.419 -2.957 0.563 RESID 137 (L): -1.285 0.532 -2.748 -4.255 0.166 0.056 RESID 138 (N): 2.991 -0.291 -2.255 -3.440 -7.034 0.190 RESID 139 (Q): -3.043 -0.748 -2.768 -2.650 -4.701 0.369 RESID 140 (Y): 7.020 -0.153 ----- -3.071 -4.559 0.898 RESID 141 (G): 0.238 ----- -6.538 -3.837 ----- -0.472 RESID 142 (L): -0.857 -0.385 -5.079 -2.991 -3.264 -1.173 RESID 143 (F): -0.540 0.050 -2.319 -3.478 -0.592 -0.099 RESID 144 (K): -2.843 0.317 -2.602 -1.660 -0.928 -0.132 RESID 145 (N): 0.084 -0.033 ----- -1.166 -3.172 0.601 RESID 146 (Q): 1.168 0.022 ----- -3.453 -3.070 0.045 RESID 147 (T): -0.589 0.154 -2.906 -2.682 -1.454 0.247 RESID 148 (L): -0.701 -0.404 -1.576 -1.920 -2.510 -0.015 RESID 149 (V): 2.660 -0.357 -1.853 -1.908 -5.381 -0.059 RESID 150 (P): ----- 0.078 -2.259 -2.582 -5.303 ----- RESID 151 (L): 8.051 -0.180 -1.931 -1.450 -0.375 -0.205 RESID 152 (K): 6.204 -0.007 -2.893 -3.400 -4.423 0.834 RESID 153 (I): -2.554 0.186 -0.589 -2.995 -0.929 -0.436 RESID 154 (T): -1.706 -0.050 ----- -2.454 -1.347 1.004 RESID 155 (T): -5.850 0.352 -3.024 -4.508 -0.092 0.086 RESID 156 (E): -1.759 -0.197 ----- -4.375 -2.677 0.460 RESID 157 (K): 0.025 -0.054 -3.222 -1.554 -1.489 -0.164 RESID 158 (E): -1.420 -0.260 -2.844 -2.814 -1.404 -0.623 RESID 159 (L): -1.016 -0.371 -4.879 -2.381 -3.419 -0.553 RESID 160 (I): 1.425 -0.393 -3.166 -2.476 -1.383 -0.676 RESID 161 (K): -1.903 0.110 -0.455 -2.285 -2.576 -0.951 RESID 162 (E): 1.171 -0.108 -1.819 -2.827 -3.696 0.470 RESID 163 (L): -0.826 0.038 ----- -3.060 -3.135 -0.011 RESID 164 (G): -0.542 ----- -2.226 -2.204 ----- 0.085 RESID 165 (F): -1.032 -0.006 -2.978 -2.744 -3.438 -0.844 RESID 166 (T): 3.438 -0.168 -2.257 -1.402 -2.625 -0.009 RESID 167 (Y): 2.859 -0.531 ----- -0.159 -3.196 0.392 RESID 168 (R): -0.559 0.026 -0.949 -3.603 -1.983 -1.385 RESID 169 (I): 1.838 -0.291 -3.692 1.345 -6.613 0.472 RESID 170 (P): ----- -0.800 -3.791 -0.374 -2.416 ----- RESID 171 (K): -5.374 0.210 -4.548 -3.530 -1.911 -0.042 RESID 172 (K): -0.783 -0.008 -2.110 -3.059 -2.829 0.419 RESID 173 (R): 3.330 -0.418 -4.986 -1.776 -1.365 -0.819 DATA CS_STAT_INFO N RMS: 2.880 ppm Count: 166 Average Difference: 0.143 +/- 2.885 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 180 Average Difference: 0.069 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 3.103 ppm Count: 148 Average Difference: 2.804 +/- 1.334 ppm DATA CS_STAT_INFO CA RMS: 2.794 ppm Count: 172 Average Difference: 2.545 +/- 1.155 ppm DATA CS_STAT_INFO CB RMS: 3.196 ppm Count: 164 Average Difference: 2.879 +/- 1.391 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 166 Average Difference: 0.067 +/- 0.573 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.190 121.190 117.529 3.661 RESID 2 (L): HA 4.872 4.872 5.002 -0.130 RESID 2 (L): C 171.175 171.175 175.298 -4.123 RESID 2 (L): CA 51.936 51.936 54.360 -2.424 RESID 2 (L): CB 40.888 40.888 43.586 -2.698 RESID 2 (L): H 9.067 9.067 8.757 0.310 RESID 3 (T): N 112.138 112.138 109.920 2.218 RESID 3 (T): HA 4.942 4.942 4.991 -0.049 RESID 3 (T): C 172.982 172.982 175.595 -2.613 RESID 3 (T): CA 58.402 58.402 59.946 -1.544 RESID 3 (T): CB 68.621 68.621 70.854 -2.233 RESID 3 (T): H 8.542 8.542 8.106 0.436 RESID 4 (L): N 121.822 121.822 124.369 -2.547 RESID 4 (L): HA 3.981 3.981 4.069 -0.088 RESID 4 (L): C 175.540 175.540 177.818 -2.278 RESID 4 (L): CA 55.906 55.906 59.050 -3.144 RESID 4 (L): CB 37.757 37.757 42.106 -4.349 RESID 4 (L): H 7.674 7.674 8.564 -0.890 RESID 5 (I): N 114.871 114.871 117.138 -2.267 RESID 5 (I): HA 3.699 3.699 3.614 0.085 RESID 5 (I): C 175.606 175.606 177.134 -1.528 RESID 5 (I): CA 61.459 61.459 64.725 -3.266 RESID 5 (I): CB 35.073 35.073 37.446 -2.373 RESID 5 (I): H 7.698 7.698 8.027 -0.329 RESID 6 (Q): N 121.263 121.263 119.722 1.541 RESID 6 (Q): HA 4.026 4.026 4.028 -0.002 RESID 6 (Q): C 175.895 175.895 178.446 -2.551 RESID 6 (Q): CA 56.026 56.026 58.972 -2.946 RESID 6 (Q): CB 26.426 26.426 28.038 -1.612 RESID 6 (Q): H 7.724 7.724 8.282 -0.558 RESID 7 (G): N 106.718 106.718 107.684 -0.966 RESID 7 (G): C 172.052 172.052 176.181 -4.129 RESID 7 (G): CA 44.696 44.696 47.122 -2.426 RESID 7 (G): H 8.613 8.613 8.764 -0.151 RESID 8 (K): N 120.263 120.263 122.483 -2.220 RESID 8 (K): HA 3.764 3.764 4.089 -0.325 RESID 8 (K): C 176.772 176.772 178.477 -1.705 RESID 8 (K): CA 57.835 57.835 59.041 -1.206 RESID 8 (K): CB 29.780 29.780 32.231 -2.451 RESID 8 (K): H 8.402 8.402 8.100 0.302 RESID 9 (K): N 120.310 120.310 119.750 0.560 RESID 9 (K): HA 4.004 4.004 4.118 -0.114 RESID 9 (K): C 177.064 177.064 179.135 -2.071 RESID 9 (K): CA 57.266 57.266 60.011 -2.745 RESID 9 (K): CB 29.788 29.788 32.608 -2.820 RESID 9 (K): H 7.853 7.853 8.161 -0.308 RESID 10 (I): N 121.456 121.456 117.135 4.321 RESID 10 (I): HA 2.761 2.761 3.765 -1.004 RESID 10 (I): C 175.080 175.080 177.686 -2.606 RESID 10 (I): CA 62.706 62.706 65.081 -2.375 RESID 10 (I): CB 34.328 34.328 37.624 -3.296 RESID 10 (I): H 7.932 7.932 8.360 -0.428 RESID 11 (V): N 119.577 119.577 122.094 -2.517 RESID 11 (V): HA 3.172 3.172 3.402 -0.230 RESID 11 (V): C 174.412 174.412 177.919 -3.507 RESID 11 (V): CA 65.427 65.427 67.354 -1.927 RESID 11 (V): CB 28.364 28.364 31.338 -2.974 RESID 11 (V): H 8.082 8.082 8.484 -0.402 RESID 12 (N): N 115.867 115.867 117.385 -1.518 RESID 12 (N): HA 4.289 4.289 4.324 -0.035 RESID 12 (N): CA 53.756 53.756 56.317 -2.561 RESID 12 (N): CB 35.670 35.670 38.289 -2.619 RESID 12 (N): H 7.879 7.879 8.315 -0.436 RESID 13 (H): N 119.426 119.426 119.832 -0.406 RESID 13 (H): HA 4.228 4.228 4.431 -0.203 RESID 13 (H): C 175.080 175.080 177.798 -2.718 RESID 13 (H): CA 56.816 56.816 59.706 -2.890 RESID 13 (H): CB 29.333 29.333 30.181 -0.848 RESID 13 (H): H 7.838 7.838 8.053 -0.215 RESID 14 (L): N 115.777 115.777 120.207 -4.430 RESID 14 (L): HA 3.794 3.794 3.797 -0.003 RESID 14 (L): C 176.396 176.396 178.341 -1.945 RESID 14 (L): CA 54.433 54.433 58.132 -3.699 RESID 14 (L): CB 39.472 39.472 41.722 -2.250 RESID 14 (L): H 8.381 8.381 8.707 -0.326 RESID 15 (R): N 115.213 115.213 116.310 -1.097 RESID 15 (R): HA 3.842 3.842 4.063 -0.221 RESID 15 (R): C 173.493 173.493 179.001 -5.508 RESID 15 (R): CA 57.495 57.495 58.849 -1.354 RESID 15 (R): CB 27.320 27.320 31.033 -3.713 RESID 15 (R): H 7.946 7.946 8.298 -0.352 RESID 16 (S): N 108.680 108.680 113.379 -4.699 RESID 16 (S): HA 4.808 4.808 4.277 0.531 RESID 16 (S): C 173.431 173.431 175.419 -1.988 RESID 16 (S): CA 54.776 54.776 61.133 -6.356 RESID 16 (S): CB 61.538 61.538 62.947 -1.409 RESID 16 (S): H 7.020 7.020 7.905 -0.885 RESID 17 (R): N 122.175 122.175 118.881 3.294 RESID 17 (R): HA 4.490 4.490 4.548 -0.058 RESID 17 (R): C 175.623 175.623 174.994 0.629 RESID 17 (R): CA 54.094 54.094 55.076 -0.982 RESID 17 (R): CB 30.153 30.153 31.162 -1.009 RESID 17 (R): H 7.806 7.806 7.438 0.368 RESID 18 (L): N 121.998 121.998 121.133 0.865 RESID 18 (L): HA 4.951 4.951 4.401 0.550 RESID 18 (L): C 173.577 173.577 175.466 -1.889 RESID 18 (L): CA 52.393 52.393 54.837 -2.443 RESID 18 (L): CB 41.783 41.783 43.560 -1.777 RESID 18 (L): H 8.806 8.806 7.369 1.437 RESID 19 (A): N 125.776 125.776 125.188 0.588 RESID 19 (A): HA 5.036 5.036 5.004 0.032 RESID 19 (A): C 171.092 171.092 175.133 -4.041 RESID 19 (A): CA 48.551 48.551 51.645 -3.094 RESID 19 (A): CB 21.215 21.215 22.217 -1.002 RESID 19 (A): H 8.684 8.684 8.670 0.014 RESID 20 (F): N 113.856 113.856 120.103 -6.247 RESID 20 (F): HA 5.479 5.479 4.962 0.517 RESID 20 (F): C 169.797 169.797 172.888 -3.091 RESID 20 (F): CA 53.416 53.416 55.947 -2.531 RESID 20 (F): CB 39.770 39.770 42.486 -2.716 RESID 20 (F): H 8.827 8.827 9.259 -0.432 RESID 21 (E): N 122.295 122.295 121.516 0.779 RESID 21 (E): HA 4.908 4.908 4.952 -0.044 RESID 21 (E): C 172.052 172.052 174.390 -2.338 RESID 21 (E): CA 52.621 52.621 54.451 -1.830 RESID 21 (E): CB 28.960 28.960 33.988 -5.028 RESID 21 (E): H 7.853 7.853 9.167 -1.314 RESID 22 (Y): N 125.594 125.594 127.614 -2.020 RESID 22 (Y): HA 4.738 4.738 4.917 -0.179 RESID 22 (Y): C 172.070 172.070 174.874 -2.804 RESID 22 (Y): CA 53.301 53.301 57.031 -3.730 RESID 22 (Y): CB 38.353 38.353 41.256 -2.903 RESID 22 (Y): H 8.847 8.847 9.158 -0.311 RESID 23 (N): N 127.898 127.898 126.826 1.072 RESID 23 (N): HA 4.039 4.039 4.079 -0.040 RESID 23 (N): C 172.679 172.679 175.070 -2.391 RESID 23 (N): CA 50.694 50.694 54.184 -3.490 RESID 23 (N): CB 34.179 34.179 36.982 -2.803 RESID 23 (N): H 8.991 8.991 9.179 -0.188 RESID 24 (G): N 103.320 103.320 104.706 -1.386 RESID 24 (G): C 170.925 170.925 173.907 -2.982 RESID 24 (G): CA 42.653 42.653 45.092 -2.439 RESID 24 (G): H 8.586 8.586 9.038 -0.452 RESID 25 (Q): N 119.296 119.296 120.302 -1.006 RESID 25 (Q): HA 4.505 4.505 4.425 0.080 RESID 25 (Q): C 170.942 170.942 174.998 -4.056 RESID 25 (Q): CA 50.922 50.922 54.551 -3.629 RESID 25 (Q): CB 28.886 28.886 30.046 -1.159 RESID 25 (Q): H 7.625 7.625 8.021 -0.396 RESID 26 (L): N 124.194 124.194 125.775 -1.581 RESID 26 (L): HA 4.391 4.391 4.478 -0.087 RESID 26 (L): C 173.159 173.159 176.330 -3.171 RESID 26 (L): CA 51.717 51.717 54.569 -2.852 RESID 26 (L): CB 39.248 39.248 42.636 -3.388 RESID 26 (L): H 8.450 8.450 8.664 -0.214 RESID 27 (I): N 130.251 130.251 125.502 4.749 RESID 27 (I): HA 3.932 3.932 4.277 -0.345 RESID 27 (I): C 172.407 172.407 174.299 -1.892 RESID 27 (I): CA 57.041 57.041 58.505 -1.464 RESID 27 (I): CB 33.955 33.955 37.532 -3.577 RESID 27 (I): H 8.914 8.914 9.078 -0.164 RESID 28 (K): N 125.650 125.650 127.357 -1.707 RESID 28 (K): HA 4.057 4.057 4.319 -0.262 RESID 28 (K): C 173.952 173.952 175.899 -1.947 RESID 28 (K): CA 54.553 54.553 56.522 -1.968 RESID 28 (K): CB 30.004 30.004 32.694 -2.691 RESID 28 (K): H 8.231 8.231 8.506 -0.275 RESID 29 (I): N 125.802 125.802 121.956 3.846 RESID 29 (I): HA 4.176 4.176 4.551 -0.375 RESID 29 (I): C 173.075 173.075 174.544 -1.469 RESID 29 (I): CA 57.949 57.949 60.049 -2.100 RESID 29 (I): CB 35.222 35.222 38.698 -3.476 RESID 29 (I): H 8.082 8.082 8.715 -0.633 RESID 30 (L): N 128.750 128.750 121.324 7.426 RESID 30 (L): HA 4.259 4.259 5.269 -1.010 RESID 30 (L): CA 52.280 52.280 53.013 -0.733 RESID 30 (L): CB 39.323 39.323 43.472 -4.149 RESID 30 (L): H 8.980 8.980 8.106 0.874 RESID 31 (S): N 117.327 117.327 114.721 2.606 RESID 31 (S): HA 4.139 4.139 4.344 -0.205 RESID 31 (S): CA 58.966 58.966 60.916 -1.950 RESID 31 (S): CB 60.122 60.122 62.947 -2.825 RESID 31 (S): H 8.651 8.651 8.704 -0.053 RESID 32 (K): N 115.443 115.443 118.871 -3.428 RESID 32 (K): HA 4.219 4.219 4.146 0.073 RESID 32 (K): C 173.389 173.389 176.866 -3.477 RESID 32 (K): CA 55.003 55.003 57.914 -2.911 RESID 32 (K): CB 28.513 28.513 32.364 -3.851 RESID 32 (K): H 8.055 8.055 7.882 0.173 RESID 33 (N): N 118.614 118.614 114.453 4.161 RESID 33 (N): HA 4.907 4.907 4.825 0.082 RESID 33 (N): C 173.322 173.322 173.508 -0.186 RESID 33 (N): CA 49.679 49.679 53.479 -3.800 RESID 33 (N): CB 36.117 36.117 41.183 -5.066 RESID 33 (N): H 7.952 7.952 7.818 0.134 RESID 34 (I): N 119.203 119.203 119.035 0.168 RESID 34 (I): HA 4.789 4.789 4.881 -0.092 RESID 34 (I): C 172.867 172.867 174.401 -1.534 RESID 34 (I): CA 58.169 58.169 60.213 -2.044 RESID 34 (I): CB 37.310 37.310 41.692 -4.382 RESID 34 (I): H 7.425 7.425 7.331 0.094 RESID 35 (V): N 128.698 128.698 125.803 2.895 RESID 35 (V): HA 4.346 4.346 4.418 -0.072 RESID 35 (V): C 172.386 172.386 174.124 -1.738 RESID 35 (V): CA 57.727 57.727 60.434 -2.707 RESID 35 (V): CB 32.986 32.986 35.512 -2.526 RESID 35 (V): H 9.546 9.546 9.133 0.413 RESID 36 (A): N 129.945 129.945 130.775 -0.830 RESID 36 (A): HA 4.573 4.573 4.886 -0.313 RESID 36 (A): C 174.036 174.036 176.538 -2.502 RESID 36 (A): CA 50.355 50.355 51.326 -0.971 RESID 36 (A): CB 16.239 16.239 19.672 -3.433 RESID 36 (A): H 8.742 8.742 8.542 0.200 RESID 37 (V): N 116.124 116.124 117.659 -1.535 RESID 37 (V): HA 4.558 4.558 4.522 0.036 RESID 37 (V): C 172.240 172.240 174.079 -1.839 RESID 37 (V): CA 57.153 57.153 59.908 -2.755 RESID 37 (V): CB 30.302 30.302 34.771 -4.469 RESID 37 (V): H 8.395 8.395 8.845 -0.450 RESID 38 (G): N 108.362 108.362 109.703 -1.341 RESID 38 (G): C 171.906 171.906 174.712 -2.806 RESID 38 (G): CA 43.561 43.561 45.508 -1.948 RESID 38 (G): H 8.191 8.191 8.088 0.103 RESID 39 (S): N 116.236 116.236 117.104 -0.868 RESID 39 (S): HA 4.274 4.274 4.152 0.122 RESID 39 (S): CA 58.288 58.288 62.319 -4.032 RESID 39 (S): CB 60.047 60.047 63.111 -3.064 RESID 39 (S): H 8.284 8.284 8.837 -0.553 RESID 40 (L): N 122.630 122.630 121.587 1.043 RESID 40 (L): HA 4.074 4.074 4.195 -0.121 RESID 40 (L): C 178.212 178.212 178.187 0.025 RESID 40 (L): CA 56.705 56.705 57.620 -0.915 RESID 40 (L): CB 39.994 39.994 41.830 -1.836 RESID 40 (L): H 8.456 8.456 8.082 0.374 RESID 41 (R): N 121.383 121.383 118.352 3.031 RESID 41 (R): HA 3.951 3.951 4.149 -0.198 RESID 41 (R): C 174.245 174.245 177.825 -3.580 RESID 41 (R): CA 56.250 56.250 58.299 -2.049 RESID 41 (R): CB 26.649 26.649 30.180 -3.531 RESID 41 (R): H 6.917 6.917 7.821 -0.904 RESID 42 (R): N 112.879 112.879 118.767 -5.888 RESID 42 (R): HA 3.627 3.627 4.233 -0.606 RESID 42 (R): C 170.006 170.006 175.618 -5.612 RESID 42 (R): CA 54.777 54.777 56.239 -1.462 RESID 42 (R): CB 27.544 27.544 30.849 -3.304 RESID 42 (R): H 6.954 6.954 7.621 -0.667 RESID 43 (E): N 112.553 112.553 114.312 -1.759 RESID 43 (E): HA 3.642 3.642 4.059 -0.417 RESID 43 (E): C 173.159 173.159 174.477 -1.318 RESID 43 (E): CA 54.323 54.323 57.198 -2.875 RESID 43 (E): CB 23.369 23.369 27.386 -4.017 RESID 43 (E): H 7.721 7.721 7.827 -0.106 RESID 44 (E): N 119.124 119.124 118.973 0.151 RESID 44 (E): HA 4.121 4.121 4.512 -0.391 RESID 44 (E): C 172.115 172.115 177.151 -5.036 RESID 44 (E): CA 54.889 54.889 54.655 0.234 RESID 44 (E): CB 26.202 26.202 31.384 -5.182 RESID 44 (E): H 7.264 7.264 8.056 -0.792 RESID 45 (K): N 115.473 115.473 121.768 -6.295 RESID 45 (K): HA 3.839 3.839 4.243 -0.404 RESID 45 (K): C 174.871 174.871 177.248 -2.377 RESID 45 (K): CA 57.154 57.154 59.025 -1.871 RESID 45 (K): CB 30.451 30.451 33.144 -2.693 RESID 45 (K): H 7.949 7.949 8.671 -0.722 RESID 46 (M): N 115.233 115.233 116.843 -1.610 RESID 46 (M): HA 5.105 5.105 4.978 0.127 RESID 46 (M): C 171.363 171.363 175.057 -3.694 RESID 46 (M): CA 49.675 49.675 54.352 -4.677 RESID 46 (M): CB 31.569 31.569 36.148 -4.579 RESID 46 (M): H 7.650 7.650 7.535 0.115 RESID 47 (L): N 120.733 120.733 120.399 0.334 RESID 47 (L): HA 4.759 4.759 4.784 -0.025 RESID 47 (L): C 171.364 171.364 174.834 -3.470 RESID 47 (L): CA 49.498 49.498 54.244 -4.746 RESID 47 (L): CB 41.335 41.335 45.688 -4.353 RESID 47 (L): H 9.479 9.479 8.360 1.119 RESID 48 (N): N 123.092 123.092 119.371 3.721 RESID 48 (N): HA 4.530 4.530 4.744 -0.214 RESID 48 (N): C 171.112 171.112 173.656 -2.544 RESID 48 (N): CA 53.078 53.078 53.963 -0.885 RESID 48 (N): CB 35.744 35.744 40.844 -5.100 RESID 48 (N): H 10.097 10.097 9.000 1.097 RESID 49 (D): N 119.467 119.467 115.714 3.753 RESID 49 (D): HA 4.250 4.250 4.860 -0.610 RESID 49 (D): CA 48.890 48.890 52.562 -3.672 RESID 49 (D): CB 38.801 38.801 43.672 -4.870 RESID 49 (D): H 7.760 7.760 7.786 -0.026 RESID 50 (V): N 117.395 117.395 120.777 -3.382 RESID 50 (V): HA 4.072 4.072 4.229 -0.157 RESID 50 (V): C 170.089 170.089 175.188 -5.099 RESID 50 (V): CA 59.990 59.990 61.339 -1.349 RESID 50 (V): CB 30.451 30.451 32.002 -1.551 RESID 50 (V): H 7.772 7.772 8.869 -1.097 RESID 51 (D): N 126.344 126.344 128.846 -2.502 RESID 51 (D): HA 5.450 5.450 5.342 0.108 RESID 51 (D): CA 50.585 50.585 54.018 -3.433 RESID 51 (D): CB 40.739 40.739 43.801 -3.062 RESID 51 (D): H 8.604 8.604 8.483 0.121 RESID 52 (L): N 123.955 123.955 122.710 1.245 RESID 52 (L): HA 4.793 4.793 5.088 -0.295 RESID 52 (L): C 170.298 170.298 174.924 -4.626 RESID 52 (L): CA 50.698 50.698 54.590 -3.892 RESID 52 (L): CB 43.572 43.572 45.778 -2.206 RESID 52 (L): H 9.454 9.454 9.026 0.428 RESID 53 (L): N 125.210 125.210 121.338 3.872 RESID 53 (L): HA 4.799 4.799 5.275 -0.476 RESID 53 (L): CA 50.591 50.591 53.648 -3.057 RESID 53 (L): CB 42.901 42.901 43.333 -0.432 RESID 53 (L): H 9.083 9.083 9.018 0.065 RESID 54 (I): N 127.066 127.066 122.781 4.285 RESID 54 (I): HA 4.813 4.813 4.648 0.165 RESID 54 (I): C 172.261 172.261 175.250 -2.989 RESID 54 (I): CA 56.475 56.475 60.461 -3.986 RESID 54 (I): CB 37.012 37.012 38.739 -1.727 RESID 54 (I): H 9.297 9.297 9.094 0.203 RESID 55 (I): N 127.251 127.251 129.742 -2.491 RESID 55 (I): HA 4.679 4.679 4.560 0.119 RESID 55 (I): C 172.867 172.867 174.941 -2.074 RESID 55 (I): CA 55.457 55.457 60.856 -5.399 RESID 55 (I): CB 32.864 32.864 37.861 -4.997 RESID 55 (I): H 9.243 9.243 8.802 0.441 RESID 56 (V): N 129.261 129.261 126.081 3.180 RESID 56 (V): HA 4.294 4.294 4.555 -0.261 RESID 56 (V): CA 56.583 56.583 58.284 -1.701 RESID 56 (V): CB 30.675 30.675 33.950 -3.275 RESID 56 (V): H 9.175 9.175 8.913 0.262 RESID 57 (P): HA 4.345 4.345 4.407 -0.062 RESID 57 (P): C 173.728 173.728 176.067 -2.339 RESID 57 (P): CA 62.249 62.249 63.824 -1.575 RESID 57 (P): CB 30.015 30.015 32.274 -2.259 RESID 58 (E): N 113.921 113.921 117.609 -3.688 RESID 58 (E): HA 4.729 4.729 4.475 0.254 RESID 58 (E): C 173.180 173.180 176.011 -2.831 RESID 58 (E): CA 51.987 51.987 55.090 -3.103 RESID 58 (E): CB 29.787 29.787 32.343 -2.556 RESID 58 (E): H 6.736 6.736 7.774 -1.038 RESID 59 (K): N 126.244 126.244 125.460 0.784 RESID 59 (K): HA 3.840 3.840 3.949 -0.109 RESID 59 (K): C 176.304 176.304 178.160 -1.856 RESID 59 (K): CA 57.420 57.420 59.966 -2.546 RESID 59 (K): CB 29.558 29.558 32.528 -2.970 RESID 59 (K): H 8.921 8.921 8.817 0.104 RESID 60 (K): N 117.478 117.478 119.591 -2.113 RESID 60 (K): HA 4.180 4.180 3.910 0.270 RESID 60 (K): C 174.224 174.224 178.069 -3.845 RESID 60 (K): CA 55.838 55.838 58.682 -2.844 RESID 60 (K): CB 28.886 28.886 31.800 -2.914 RESID 60 (K): H 8.956 8.956 8.343 0.613 RESID 61 (L): N 115.179 115.179 118.681 -3.502 RESID 61 (L): HA 4.181 4.181 3.522 0.659 RESID 61 (L): C 175.686 175.686 179.284 -3.598 RESID 61 (L): CA 52.429 52.429 56.708 -4.279 RESID 61 (L): CB 39.397 39.397 41.460 -2.063 RESID 61 (L): H 7.313 7.313 7.646 -0.333 RESID 62 (L): N 119.327 119.327 119.425 -0.098 RESID 62 (L): HA 3.760 3.760 3.931 -0.171 RESID 62 (L): CA 56.715 56.715 58.055 -1.340 RESID 62 (L): CB 39.077 39.077 42.009 -2.932 RESID 62 (L): H 7.326 7.326 7.631 -0.305 RESID 63 (K): N 114.038 114.038 116.999 -2.961 RESID 63 (K): HA 3.924 3.924 4.087 -0.163 RESID 63 (K): C 172.679 172.679 179.045 -6.366 RESID 63 (K): CA 55.159 55.159 58.536 -3.377 RESID 63 (K): CB 28.886 28.886 31.818 -2.932 RESID 63 (K): H 8.123 8.123 7.706 0.417 RESID 64 (H): N 114.797 114.797 119.046 -4.249 RESID 64 (H): HA 4.466 4.466 4.424 0.042 RESID 64 (H): C 173.618 173.618 176.453 -2.835 RESID 64 (H): CA 53.573 53.573 57.851 -4.278 RESID 64 (H): CB 30.461 30.461 30.015 0.447 RESID 64 (H): H 7.601 7.601 7.761 -0.160 RESID 65 (V): N 118.174 118.174 115.822 2.352 RESID 65 (V): HA 2.901 2.901 3.031 -0.130 RESID 65 (V): C 173.605 173.605 176.268 -2.663 RESID 65 (V): CA 63.760 63.760 63.891 -0.131 RESID 65 (V): CB 28.195 28.195 30.898 -2.703 RESID 65 (V): H 6.850 6.850 6.936 -0.086 RESID 66 (L): N 114.018 114.018 119.221 -5.203 RESID 66 (L): HA 4.141 4.141 4.111 0.030 RESID 66 (L): C 175.101 175.101 177.108 -2.007 RESID 66 (L): CA 55.851 55.851 57.872 -2.021 RESID 66 (L): CB 34.775 34.775 39.283 -4.508 RESID 66 (L): H 8.703 8.703 7.103 1.600 RESID 67 (P): HA 4.439 4.439 4.205 0.234 RESID 67 (P): C 173.863 173.863 177.189 -3.326 RESID 67 (P): CA 62.646 62.646 65.007 -2.361 RESID 67 (P): CB 28.880 28.880 31.960 -3.080 RESID 68 (N): N 111.480 111.480 114.582 -3.102 RESID 68 (N): HA 5.252 5.252 4.943 0.309 RESID 68 (N): CA 48.600 48.600 53.042 -4.442 RESID 68 (N): CB 38.353 38.353 41.409 -3.056 RESID 68 (N): H 7.011 7.011 8.038 -1.027 RESID 69 (I): N 122.641 122.641 123.346 -0.705 RESID 69 (I): HA 4.544 4.544 4.689 -0.145 RESID 69 (I): C 171.509 171.509 173.792 -2.283 RESID 69 (I): CA 57.205 57.205 60.198 -2.993 RESID 69 (I): CB 36.580 36.580 41.032 -4.452 RESID 69 (I): H 7.151 7.151 8.705 -1.554 RESID 70 (R): N 126.375 126.375 126.840 -0.465 RESID 70 (R): HA 4.755 4.755 4.856 -0.101 RESID 70 (R): C 171.802 171.802 173.751 -1.949 RESID 70 (R): CA 50.857 50.857 53.408 -2.551 RESID 70 (R): CB 30.675 30.675 35.436 -4.761 RESID 70 (R): H 8.945 8.945 9.278 -0.333 RESID 71 (I): N 119.088 119.088 119.702 -0.614 RESID 71 (I): HA 4.634 4.634 4.715 -0.081 RESID 71 (I): C 172.804 172.804 176.020 -3.216 RESID 71 (I): CA 57.418 57.418 59.648 -2.230 RESID 71 (I): CB 36.346 36.346 41.323 -4.977 RESID 71 (I): H 7.580 7.580 8.687 -1.107 RESID 72 (K): N 128.132 128.132 127.088 1.044 RESID 72 (K): HA 4.207 4.207 4.255 -0.048 RESID 72 (K): C 174.871 174.871 177.106 -2.235 RESID 72 (K): CA 54.932 54.932 57.035 -2.103 RESID 72 (K): CB 29.777 29.777 31.630 -1.853 RESID 72 (K): H 8.617 8.617 8.547 0.070 RESID 73 (G): N 113.270 113.270 112.449 0.821 RESID 73 (G): C 171.071 171.071 173.831 -2.760 RESID 73 (G): CA 43.606 43.606 45.428 -1.822 RESID 73 (G): H 8.858 8.858 8.706 0.152 RESID 74 (L): N 119.818 119.818 119.966 -0.148 RESID 74 (L): HA 4.930 4.930 4.644 0.286 RESID 74 (L): C 173.034 173.034 175.124 -2.090 RESID 74 (L): CA 51.310 51.310 54.049 -2.739 RESID 74 (L): CB 42.454 42.454 46.223 -3.769 RESID 74 (L): H 7.421 7.421 7.525 -0.104 RESID 75 (S): N 119.707 119.707 117.150 2.557 RESID 75 (S): HA 4.681 4.681 4.784 -0.103 RESID 75 (S): C 170.361 170.361 173.755 -3.394 RESID 75 (S): CA 55.617 55.617 57.823 -2.206 RESID 75 (S): CB 61.050 61.050 64.351 -3.301 RESID 75 (S): H 8.965 8.965 8.594 0.371 RESID 76 (F): N 118.818 118.818 119.054 -0.236 RESID 76 (F): HA 5.705 5.705 5.806 -0.101 RESID 76 (F): C 170.716 170.716 174.207 -3.491 RESID 76 (F): CA 53.118 53.118 56.164 -3.046 RESID 76 (F): CB 40.217 40.217 42.701 -2.484 RESID 76 (F): H 8.069 8.069 7.859 0.210 RESID 77 (S): N 114.348 114.348 115.189 -0.841 RESID 77 (S): HA 4.735 4.735 4.879 -0.144 RESID 77 (S): CA 53.572 53.572 57.453 -3.881 RESID 77 (S): CB 63.312 63.312 66.277 -2.965 RESID 77 (S): H 8.976 8.976 8.915 0.061 RESID 78 (V): N 124.421 124.421 123.809 0.612 RESID 78 (V): HA 4.235 4.235 4.348 -0.113 RESID 78 (V): C 173.326 173.326 175.655 -2.329 RESID 78 (V): CA 59.921 59.921 61.721 -1.800 RESID 78 (V): CB 30.004 30.004 32.449 -2.445 RESID 78 (V): H 8.941 8.941 8.635 0.306 RESID 79 (K): N 129.422 129.422 128.427 0.995 RESID 79 (K): HA 4.398 4.398 4.796 -0.398 RESID 79 (K): C 173.702 173.702 174.482 -0.780 RESID 79 (K): CA 54.028 54.028 54.588 -0.560 RESID 79 (K): CB 30.010 30.010 36.971 -6.961 RESID 79 (K): H 9.177 9.177 9.196 -0.019 RESID 80 (V): N 116.181 116.181 120.884 -4.703 RESID 80 (V): HA 4.261 4.261 4.322 -0.061 RESID 80 (V): CA 58.560 58.560 60.661 -2.102 RESID 80 (V): CB 32.060 32.060 34.671 -2.611 RESID 80 (V): H 7.542 7.542 8.387 -0.845 RESID 81 (C): N 126.647 126.647 126.415 0.232 RESID 81 (C): HA 4.683 4.683 4.750 -0.067 RESID 81 (C): C 169.797 169.797 173.951 -4.154 RESID 81 (C): CA 56.513 56.513 57.630 -1.117 RESID 81 (C): CB 25.931 25.931 30.460 -4.529 RESID 81 (C): H 8.934 8.934 8.904 0.030 RESID 82 (G): N 117.876 117.876 115.609 2.267 RESID 82 (G): C 168.878 168.878 174.922 -6.044 RESID 82 (G): CA 41.560 41.560 46.617 -5.057 RESID 82 (G): H 8.044 8.044 8.692 -0.648 RESID 83 (E): N 116.633 116.633 121.116 -4.483 RESID 83 (E): HA 3.968 3.968 4.471 -0.503 RESID 83 (E): C 175.936 175.936 177.617 -1.681 RESID 83 (E): CA 56.749 56.749 57.584 -0.834 RESID 83 (E): CB 28.196 28.196 29.816 -1.619 RESID 83 (E): H 8.286 8.286 8.720 -0.434 RESID 84 (R): N 113.342 113.342 118.171 -4.829 RESID 84 (R): HA 4.848 4.848 4.580 0.268 RESID 84 (R): C 173.430 173.430 175.475 -2.045 RESID 84 (R): CA 51.314 51.314 55.547 -4.233 RESID 84 (R): CB 29.334 29.334 31.035 -1.700 RESID 84 (R): H 8.366 8.366 8.102 0.264 RESID 85 (K): N 119.067 119.067 120.129 -1.062 RESID 85 (K): HA 5.200 5.200 4.597 0.603 RESID 85 (K): C 172.031 172.031 175.334 -3.303 RESID 85 (K): CA 52.900 52.900 56.151 -3.251 RESID 85 (K): CB 32.729 32.729 34.130 -1.401 RESID 85 (K): H 6.794 6.794 7.929 -1.135 RESID 86 (C): N 127.355 127.355 119.671 7.684 RESID 86 (C): HA 4.926 4.926 4.818 0.108 RESID 86 (C): C 168.043 168.043 172.431 -4.388 RESID 86 (C): CA 53.124 53.124 56.474 -3.349 RESID 86 (C): CB 28.422 28.422 30.531 -2.109 RESID 86 (C): H 9.257 9.257 8.458 0.799 RESID 87 (V): N 125.351 125.351 122.087 3.264 RESID 87 (V): HA 4.705 4.705 4.725 -0.020 RESID 87 (V): C 171.864 171.864 173.347 -1.483 RESID 87 (V): CA 59.016 59.016 60.648 -1.632 RESID 87 (V): CB 31.144 31.144 34.147 -3.003 RESID 87 (V): H 8.627 8.627 8.974 -0.347 RESID 88 (L): N 127.342 127.342 123.592 3.750 RESID 88 (L): HA 5.324 5.324 5.429 -0.105 RESID 88 (L): C 172.992 172.992 175.004 -2.012 RESID 88 (L): CA 50.172 50.172 53.820 -3.648 RESID 88 (L): CB 42.700 42.700 47.472 -4.772 RESID 88 (L): H 9.566 9.566 8.996 0.570 RESID 89 (F): N 119.585 119.585 120.236 -0.651 RESID 89 (F): HA 5.605 5.605 5.392 0.213 RESID 89 (F): C 174.224 174.224 175.518 -1.294 RESID 89 (F): CA 53.119 53.119 56.926 -3.807 RESID 89 (F): CB 37.031 37.031 42.527 -5.496 RESID 89 (F): H 8.928 8.928 8.721 0.207 RESID 90 (I): N 118.580 118.580 117.862 0.718 RESID 90 (I): HA 5.129 5.129 5.613 -0.484 RESID 90 (I): C 170.904 170.904 174.902 -3.998 RESID 90 (I): CA 56.296 56.296 59.823 -3.527 RESID 90 (I): CB 38.617 38.617 41.405 -2.788 RESID 90 (I): H 9.351 9.351 9.423 -0.072 RESID 91 (E): N 122.976 122.976 124.028 -1.052 RESID 91 (E): HA 5.160 5.160 5.569 -0.409 RESID 91 (E): C 172.867 172.867 175.599 -2.732 RESID 91 (E): CA 52.217 52.217 55.269 -3.052 RESID 91 (E): CB 27.975 27.975 33.060 -5.085 RESID 91 (E): H 8.149 8.149 9.408 -1.259 RESID 92 (W): N 126.743 126.743 123.160 3.583 RESID 92 (W): HA 4.850 4.850 5.156 -0.306 RESID 92 (W): C 172.240 172.240 175.071 -2.831 RESID 92 (W): CA 53.806 53.806 57.583 -3.777 RESID 92 (W): CB 28.662 28.662 32.061 -3.399 RESID 92 (W): H 9.313 9.313 8.877 0.436 RESID 93 (E): N 126.797 126.797 122.706 4.091 RESID 93 (E): HA 3.474 3.474 3.957 -0.483 RESID 93 (E): C 172.908 172.908 175.563 -2.655 RESID 93 (E): CA 54.477 54.477 56.974 -2.497 RESID 93 (E): CB 24.124 24.124 27.845 -3.721 RESID 93 (E): H 8.797 8.797 9.075 -0.278 RESID 94 (K): N 108.122 108.122 111.788 -3.666 RESID 94 (K): HA 3.698 3.698 3.951 -0.253 RESID 94 (K): C 172.637 172.637 175.651 -3.014 RESID 94 (K): CA 55.159 55.159 56.863 -1.704 RESID 94 (K): CB 26.840 26.840 30.660 -3.820 RESID 94 (K): H 8.537 8.537 8.504 0.033 RESID 95 (K): N 120.999 120.999 118.549 2.450 RESID 95 (K): HA 4.560 4.560 4.456 0.104 RESID 95 (K): C 171.572 171.572 174.350 -2.778 RESID 95 (K): CA 51.985 51.985 54.916 -2.931 RESID 95 (K): CB 32.730 32.730 35.337 -2.607 RESID 95 (K): H 7.820 7.820 7.433 0.387 RESID 96 (T): N 115.342 115.342 113.049 2.293 RESID 96 (T): HA 5.254 5.254 5.251 0.003 RESID 96 (T): C 171.518 171.518 173.159 -1.641 RESID 96 (T): CA 58.781 58.781 60.264 -1.482 RESID 96 (T): CB 67.391 67.391 71.164 -3.773 RESID 96 (T): H 7.781 7.781 7.795 -0.014 RESID 97 (Y): N 123.430 123.430 122.104 1.326 RESID 97 (Y): HA 4.760 4.760 4.884 -0.124 RESID 97 (Y): C 170.444 170.444 174.654 -4.210 RESID 97 (Y): CA 53.354 53.354 56.645 -3.291 RESID 97 (Y): CB 39.756 39.756 42.366 -2.610 RESID 97 (Y): H 9.020 9.020 9.382 -0.362 RESID 98 (Q): N 122.635 122.635 119.906 2.729 RESID 98 (Q): HA 4.656 4.656 4.656 -0.000 RESID 98 (Q): C 169.901 169.901 173.956 -4.055 RESID 98 (Q): CA 52.894 52.894 55.039 -2.146 RESID 98 (Q): CB 27.974 27.974 31.249 -3.275 RESID 98 (Q): H 8.695 8.695 9.035 -0.340 RESID 99 (L): N 130.510 130.510 126.862 3.648 RESID 99 (L): HA 4.959 4.959 5.356 -0.397 RESID 99 (L): C 169.895 169.895 174.281 -4.386 RESID 99 (L): CA 50.180 50.180 53.032 -2.852 RESID 99 (L): CB 43.146 43.146 44.873 -1.727 RESID 99 (L): H 9.206 9.206 9.006 0.200 RESID 100 (D): N 129.093 129.093 128.248 0.845 RESID 100 (D): HA 5.105 5.105 4.704 0.401 RESID 100 (D): CA 49.501 49.501 53.434 -3.933 RESID 100 (D): CB 39.994 39.994 42.092 -2.098 RESID 100 (D): H 9.060 9.060 8.648 0.412 RESID 101 (L): N 119.756 119.756 118.822 0.934 RESID 101 (L): HA 5.192 5.192 5.240 -0.048 RESID 101 (L): C 171.718 171.718 174.447 -2.729 RESID 101 (L): CA 49.501 49.501 53.008 -3.506 RESID 101 (L): CB 42.006 42.006 44.943 -2.937 RESID 101 (L): H 8.536 8.536 8.110 0.426 RESID 102 (F): N 119.803 119.803 119.818 -0.015 RESID 102 (F): HA 5.324 5.324 4.986 0.338 RESID 102 (F): CA 52.215 52.215 55.988 -3.773 RESID 102 (F): CB 39.528 39.528 41.832 -2.304 RESID 102 (F): H 8.733 8.733 8.402 0.331 RESID 103 (T): N 107.681 107.681 116.325 -8.644 RESID 103 (T): HA 5.646 5.646 4.839 0.807 RESID 103 (T): C 172.052 172.052 174.103 -2.051 RESID 103 (T): CA 55.611 55.611 60.831 -5.221 RESID 103 (T): CB 69.217 69.217 69.169 0.048 RESID 103 (T): H 7.940 7.940 8.832 -0.892 RESID 104 (A): N 121.958 121.958 128.848 -6.890 RESID 104 (A): HA 4.573 4.573 4.994 -0.421 RESID 104 (A): C 172.992 172.992 175.090 -2.098 RESID 104 (A): CA 47.683 47.683 50.379 -2.696 RESID 104 (A): CB 20.951 20.951 22.681 -1.730 RESID 104 (A): H 8.651 8.651 9.157 -0.506 RESID 105 (L): N 120.296 120.296 119.614 0.682 RESID 105 (L): HA 4.934 4.934 5.186 -0.252 RESID 105 (L): C 172.031 172.031 179.133 -7.102 RESID 105 (L): CA 50.859 50.859 53.316 -2.457 RESID 105 (L): CB 40.201 40.201 43.047 -2.846 RESID 105 (L): H 8.351 8.351 9.334 -0.983 RESID 106 (A): N 124.152 124.152 123.936 0.216 RESID 106 (A): HA 3.827 3.827 4.027 -0.200 RESID 106 (A): C 178.338 178.338 177.941 0.397 RESID 106 (A): CA 54.032 54.032 55.242 -1.210 RESID 106 (A): CB 15.507 15.507 18.720 -3.213 RESID 106 (A): H 8.068 8.068 8.336 -0.268 RESID 107 (E): N 115.897 115.897 114.310 1.587 RESID 107 (E): HA 4.261 4.261 4.210 0.051 RESID 107 (E): C 174.892 174.892 176.880 -1.988 RESID 107 (E): CA 56.292 56.292 57.769 -1.477 RESID 107 (E): CB 26.159 26.159 29.231 -3.072 RESID 107 (E): H 9.664 9.664 8.783 0.881 RESID 108 (E): N 115.684 115.684 119.438 -3.754 RESID 108 (E): HA 4.512 4.512 4.788 -0.276 RESID 108 (E): CA 52.671 52.671 56.830 -4.159 RESID 108 (E): CB 27.747 27.747 30.221 -2.474 RESID 108 (E): H 7.632 7.632 7.984 -0.352 RESID 109 (K): N 119.324 119.324 121.452 -2.128 RESID 109 (K): HA 3.843 3.843 4.076 -0.233 RESID 109 (K): C 169.839 169.839 175.956 -6.117 RESID 109 (K): CA 60.592 60.592 61.935 -1.343 RESID 109 (K): CB 28.655 28.655 31.014 -2.359 RESID 109 (K): H 7.552 7.552 7.627 -0.075 RESID 110 (P): HA 3.925 3.925 4.208 -0.283 RESID 110 (P): C 174.285 174.285 178.929 -4.644 RESID 110 (P): CA 63.998 63.998 65.718 -1.720 RESID 110 (P): CB 27.747 27.747 30.977 -3.230 RESID 111 (Y): N 114.378 114.378 118.422 -4.044 RESID 111 (Y): HA 3.830 3.830 4.208 -0.378 RESID 111 (Y): C 176.584 176.584 177.947 -1.363 RESID 111 (Y): CA 56.745 56.745 61.572 -4.827 RESID 111 (Y): CB 33.638 33.638 37.366 -3.728 RESID 111 (Y): H 6.388 6.388 7.857 -1.469 RESID 112 (A): N 124.190 124.190 122.657 1.533 RESID 112 (A): HA 3.899 3.899 4.144 -0.245 RESID 112 (A): C 176.208 176.208 179.539 -3.331 RESID 112 (A): CA 52.667 52.667 55.388 -2.721 RESID 112 (A): CB 16.420 16.420 18.468 -2.048 RESID 112 (A): H 8.620 8.620 8.759 -0.139 RESID 113 (I): N 118.663 118.663 118.718 -0.055 RESID 113 (I): HA 3.326 3.326 3.949 -0.623 RESID 113 (I): C 175.477 175.477 178.610 -3.133 RESID 113 (I): CA 64.221 64.221 63.388 0.833 RESID 113 (I): CB 35.664 35.664 36.618 -0.954 RESID 113 (I): H 8.640 8.640 7.857 0.783 RESID 114 (F): N 121.946 121.946 122.260 -0.314 RESID 114 (F): HA 4.550 4.550 4.129 0.421 RESID 114 (F): C 175.372 175.372 177.210 -1.838 RESID 114 (F): CA 59.451 59.451 61.753 -2.302 RESID 114 (F): CB 37.723 37.723 38.705 -0.982 RESID 114 (F): H 7.777 7.777 8.313 -0.536 RESID 115 (H): N 118.270 118.270 118.743 -0.473 RESID 115 (H): HA 3.920 3.920 3.908 0.012 RESID 115 (H): C 174.328 174.328 176.935 -2.607 RESID 115 (H): CA 57.425 57.425 59.477 -2.052 RESID 115 (H): CB 30.010 30.010 30.139 -0.129 RESID 115 (H): H 8.276 8.276 8.171 0.105 RESID 116 (F): N 109.884 109.884 114.059 -4.175 RESID 116 (F): HA 4.440 4.440 4.473 -0.033 RESID 116 (F): C 174.850 174.850 176.649 -1.799 RESID 116 (F): CA 57.199 57.199 59.542 -2.343 RESID 116 (F): CB 34.997 34.997 38.154 -3.157 RESID 116 (F): H 8.614 8.614 8.038 0.576 RESID 117 (T): N 116.995 116.995 115.381 1.614 RESID 117 (T): HA 4.309 4.309 4.056 0.253 RESID 117 (T): CA 64.224 64.224 66.281 -2.057 RESID 117 (T): CB 65.341 65.341 68.950 -3.609 RESID 117 (T): H 7.623 7.623 7.656 -0.033 RESID 118 (G): N 106.807 106.807 107.420 -0.613 RESID 118 (G): C 167.625 167.625 171.870 -4.245 RESID 118 (G): CA 41.569 41.569 45.059 -3.490 RESID 118 (G): H 6.897 6.897 8.290 -1.393 RESID 119 (P): HA 4.668 4.668 4.608 0.060 RESID 119 (P): C 174.690 174.690 176.708 -2.018 RESID 119 (P): CA 60.373 60.373 62.294 -1.921 RESID 119 (P): CB 32.051 32.051 32.486 -0.435 RESID 120 (V): N 122.263 122.263 127.173 -4.910 RESID 120 (V): HA 3.025 3.025 3.390 -0.365 RESID 120 (V): C 174.670 174.670 177.231 -2.561 RESID 120 (V): CA 64.901 64.901 65.349 -0.448 RESID 120 (V): CB 28.422 28.422 32.077 -3.655 RESID 120 (V): H 9.418 9.418 8.509 0.909 RESID 121 (S): N 113.164 113.164 114.904 -1.740 RESID 121 (S): HA 3.815 3.815 4.049 -0.234 RESID 121 (S): CA 58.791 58.791 61.287 -2.496 RESID 121 (S): CB 58.548 58.548 62.141 -3.593 RESID 121 (S): H 8.380 8.380 8.264 0.116 RESID 122 (Y): N 124.525 124.525 123.270 1.255 RESID 122 (Y): HA 4.177 4.177 4.106 0.071 RESID 122 (Y): C 173.262 173.262 177.135 -3.873 RESID 122 (Y): CA 56.524 56.524 60.724 -4.200 RESID 122 (Y): CB 36.811 36.811 38.149 -1.338 RESID 122 (Y): H 6.441 6.441 7.664 -1.223 RESID 123 (L): N 117.017 117.017 118.849 -1.832 RESID 123 (L): HA 3.506 3.506 3.703 -0.197 RESID 123 (L): C 176.772 176.772 178.710 -1.938 RESID 123 (L): CA 54.702 54.702 57.881 -3.179 RESID 123 (L): CB 37.952 37.952 41.274 -3.322 RESID 123 (L): H 7.416 7.416 7.111 0.305 RESID 124 (I): N 117.820 117.820 115.673 2.147 RESID 124 (I): HA 3.502 3.502 3.578 -0.076 RESID 124 (I): C 175.957 175.957 178.047 -2.090 RESID 124 (I): CA 62.871 62.871 64.630 -1.759 RESID 124 (I): CB 35.225 35.225 37.198 -1.973 RESID 124 (I): H 8.440 8.440 7.846 0.594 RESID 125 (R): N 120.740 120.740 119.987 0.753 RESID 125 (R): HA 4.103 4.103 4.060 0.043 RESID 125 (R): C 176.813 176.813 179.034 -2.221 RESID 125 (R): CA 56.973 56.973 57.752 -0.779 RESID 125 (R): CB 27.288 27.288 29.239 -1.951 RESID 125 (R): H 7.086 7.086 7.808 -0.722 RESID 126 (I): N 122.126 122.126 120.696 1.430 RESID 126 (I): HA 3.413 3.413 3.400 0.013 RESID 126 (I): C 171.718 171.718 177.597 -5.879 RESID 126 (I): CA 59.917 59.917 63.307 -3.390 RESID 126 (I): CB 33.627 33.627 37.199 -3.572 RESID 126 (I): H 7.811 7.811 7.851 -0.040 RESID 127 (R): N 119.063 119.063 120.993 -1.930 RESID 127 (R): HA 3.913 3.913 3.998 -0.085 RESID 127 (R): C 177.001 177.001 178.411 -1.410 RESID 127 (R): CA 57.659 57.659 58.815 -1.156 RESID 127 (R): CB 27.521 27.521 29.440 -1.919 RESID 127 (R): H 8.807 8.807 8.381 0.426 RESID 128 (A): N 122.268 122.268 120.879 1.389 RESID 128 (A): HA 4.182 4.182 4.191 -0.009 RESID 128 (A): C 177.502 177.502 179.440 -1.938 RESID 128 (A): CA 52.443 52.443 54.785 -2.342 RESID 128 (A): CB 15.059 15.059 18.063 -3.004 RESID 128 (A): H 7.987 7.987 7.918 0.069 RESID 129 (A): N 121.273 121.273 122.177 -0.904 RESID 129 (A): HA 4.265 4.265 4.068 0.197 RESID 129 (A): C 178.735 178.735 179.906 -1.171 RESID 129 (A): CA 52.226 52.226 55.065 -2.839 RESID 129 (A): CB 15.512 15.512 18.349 -2.837 RESID 129 (A): H 7.528 7.528 7.706 -0.178 RESID 130 (L): N 118.557 118.557 118.505 0.052 RESID 130 (L): HA 4.205 4.205 4.019 0.186 RESID 130 (L): C 177.106 177.106 179.418 -2.312 RESID 130 (L): CA 54.709 54.709 58.365 -3.656 RESID 130 (L): CB 38.618 38.618 41.649 -3.031 RESID 130 (L): H 8.388 8.388 8.577 -0.189 RESID 131 (K): N 121.673 121.673 120.235 1.438 RESID 131 (K): HA 4.271 4.271 4.187 0.084 RESID 131 (K): C 177.440 177.440 179.195 -1.755 RESID 131 (K): CA 56.753 56.753 58.872 -2.119 RESID 131 (K): CB 29.557 29.557 31.871 -2.314 RESID 131 (K): H 8.325 8.325 7.855 0.470 RESID 132 (K): N 117.933 117.933 117.505 0.428 RESID 132 (K): HA 4.158 4.158 4.182 -0.024 RESID 132 (K): C 174.642 174.642 178.663 -4.021 RESID 132 (K): CA 56.065 56.065 57.842 -1.777 RESID 132 (K): CB 29.557 29.557 32.145 -2.588 RESID 132 (K): H 7.342 7.342 7.687 -0.345 RESID 133 (K): N 116.405 116.405 116.615 -0.210 RESID 133 (K): HA 4.417 4.417 4.394 0.023 RESID 133 (K): C 171.781 171.781 176.050 -4.269 RESID 133 (K): CA 52.443 52.443 55.648 -3.205 RESID 133 (K): CB 30.465 30.465 32.157 -1.692 RESID 133 (K): H 7.373 7.373 7.710 -0.337 RESID 134 (N): N 112.355 112.355 114.918 -2.563 RESID 134 (N): HA 4.339 4.339 4.341 -0.002 RESID 134 (N): C 171.133 171.133 173.304 -2.171 RESID 134 (N): CA 51.993 51.993 54.087 -2.094 RESID 134 (N): CB 34.091 34.091 37.523 -3.432 RESID 134 (N): H 7.969 7.969 7.646 0.323 RESID 135 (Y): N 114.995 114.995 117.920 -2.925 RESID 135 (Y): HA 5.705 5.705 5.030 0.675 RESID 135 (Y): C 173.556 173.556 174.150 -0.594 RESID 135 (Y): CA 53.351 53.351 57.247 -3.896 RESID 135 (Y): CB 39.756 39.756 43.217 -3.461 RESID 135 (Y): H 7.748 7.748 8.547 -0.799 RESID 136 (K): N 121.899 121.899 122.775 -0.876 RESID 136 (K): HA 4.636 4.636 4.802 -0.166 RESID 136 (K): C 170.632 170.632 174.566 -3.934 RESID 136 (K): CA 52.452 52.452 54.969 -2.518 RESID 136 (K): CB 33.182 33.182 35.609 -2.427 RESID 136 (K): H 9.319 9.319 8.875 0.444 RESID 137 (L): N 126.698 126.698 125.123 1.575 RESID 137 (L): HA 5.372 5.372 5.026 0.346 RESID 137 (L): C 172.679 172.679 175.197 -2.518 RESID 137 (L): CA 50.631 50.631 54.535 -3.904 RESID 137 (L): CB 44.069 44.069 44.063 0.006 RESID 137 (L): H 8.856 8.856 8.552 0.304 RESID 138 (N): N 125.299 125.299 118.754 6.545 RESID 138 (N): HA 4.750 4.750 4.841 -0.091 RESID 138 (N): C 172.198 172.198 175.242 -3.044 RESID 138 (N): CA 49.727 49.727 52.692 -2.965 RESID 138 (N): CB 35.446 35.446 42.593 -7.147 RESID 138 (N): H 8.856 8.856 8.381 0.475 RESID 139 (Q): N 116.462 116.462 120.089 -3.627 RESID 139 (Q): HA 3.538 3.538 3.906 -0.368 RESID 139 (Q): C 171.363 171.363 175.798 -4.435 RESID 139 (Q): CA 54.480 54.480 58.505 -4.025 RESID 139 (Q): CB 23.668 23.668 28.508 -4.840 RESID 139 (Q): H 9.317 9.317 8.721 0.596 RESID 140 (Y): N 120.138 120.138 112.721 7.417 RESID 140 (Y): HA 4.507 4.507 4.396 0.111 RESID 140 (Y): CA 54.480 54.480 57.635 -3.155 RESID 140 (Y): CB 35.452 35.452 38.853 -3.401 RESID 140 (Y): H 8.590 8.590 7.468 1.122 RESID 141 (G): N 105.529 105.529 103.740 1.789 RESID 141 (G): C 165.370 165.370 171.658 -6.288 RESID 141 (G): CA 41.566 41.566 44.593 -3.027 RESID 141 (G): H 7.236 7.236 7.027 0.209 RESID 142 (L): N 119.237 119.237 120.147 -0.910 RESID 142 (L): HA 4.947 4.947 4.900 0.047 RESID 142 (L): C 169.860 169.860 175.141 -5.281 RESID 142 (L): CA 50.180 50.180 53.048 -2.868 RESID 142 (L): CB 42.700 42.700 45.613 -2.913 RESID 142 (L): H 7.516 7.516 8.511 -0.995 RESID 143 (F): N 122.506 122.506 121.302 1.204 RESID 143 (F): HA 5.096 5.096 5.153 -0.057 RESID 143 (F): C 172.470 172.470 174.719 -2.249 RESID 143 (F): CA 53.571 53.571 56.846 -3.275 RESID 143 (F): CB 40.430 40.430 41.783 -1.353 RESID 143 (F): H 9.403 9.403 9.003 0.400 RESID 144 (K): N 122.899 122.899 125.730 -2.831 RESID 144 (K): HA 4.683 4.683 4.486 0.197 RESID 144 (K): C 174.224 174.224 176.919 -2.695 RESID 144 (K): CA 52.670 52.670 55.476 -2.806 RESID 144 (K): CB 31.598 31.598 32.066 -0.467 RESID 144 (K): H 8.931 8.931 8.787 0.144 RESID 145 (N): N 126.562 126.562 124.326 2.236 RESID 145 (N): HA 4.250 4.250 4.212 0.038 RESID 145 (N): CA 53.223 53.223 56.528 -3.305 RESID 145 (N): CB 34.577 34.577 37.531 -2.954 RESID 145 (N): H 9.225 9.225 8.778 0.447 RESID 146 (Q): N 112.109 112.109 115.306 -3.197 RESID 146 (Q): HA 3.990 3.990 4.584 -0.594 RESID 146 (Q): CA 54.316 54.316 55.956 -1.640 RESID 146 (Q): CB 25.019 25.019 30.732 -5.713 RESID 146 (Q): H 8.869 8.869 8.262 0.607 RESID 147 (T): N 116.974 116.974 120.152 -3.178 RESID 147 (T): HA 4.560 4.560 4.513 0.047 RESID 147 (T): C 170.444 170.444 173.362 -2.918 RESID 147 (T): CA 59.235 59.235 62.401 -3.166 RESID 147 (T): CB 68.081 68.081 69.864 -1.783 RESID 147 (T): H 8.018 8.018 8.271 -0.253 RESID 148 (L): N 130.060 130.060 130.429 -0.369 RESID 148 (L): HA 3.652 3.652 4.337 -0.685 RESID 148 (L): C 173.952 173.952 175.695 -1.743 RESID 148 (L): CA 53.120 53.120 54.961 -1.841 RESID 148 (L): CB 39.982 39.982 42.552 -2.570 RESID 148 (L): H 8.717 8.717 8.778 -0.061 RESID 149 (V): N 130.244 130.244 128.900 1.344 RESID 149 (V): HA 4.222 4.222 4.558 -0.336 RESID 149 (V): C 172.094 172.094 173.856 -1.762 RESID 149 (V): CA 56.970 56.970 58.760 -1.790 RESID 149 (V): CB 29.780 29.780 34.131 -4.351 RESID 149 (V): H 9.015 9.015 8.896 0.119 RESID 150 (P): HA 4.534 4.534 4.455 0.079 RESID 150 (P): C 173.323 173.323 175.678 -2.355 RESID 150 (P): CA 59.697 59.697 62.584 -2.887 RESID 150 (P): CB 27.064 27.064 32.230 -5.166 RESID 151 (L): N 123.695 123.695 115.714 7.981 RESID 151 (L): HA 4.395 4.395 4.687 -0.292 RESID 151 (L): C 174.892 174.892 177.060 -2.168 RESID 151 (L): CA 51.545 51.545 53.017 -1.472 RESID 151 (L): CB 42.476 42.476 41.926 0.550 RESID 151 (L): H 7.941 7.941 8.272 -0.331 RESID 152 (K): N 126.881 126.881 123.306 3.575 RESID 152 (K): HA 4.505 4.505 4.456 0.049 RESID 152 (K): C 172.261 172.261 175.149 -2.888 RESID 152 (K): CA 52.335 52.335 56.169 -3.834 RESID 152 (K): CB 27.594 27.594 32.146 -4.552 RESID 152 (K): H 9.306 9.306 8.624 0.682 RESID 153 (I): N 114.198 114.198 116.897 -2.699 RESID 153 (I): HA 4.584 4.584 4.357 0.227 RESID 153 (I): C 173.075 173.075 173.985 -0.910 RESID 153 (I): CA 56.304 56.304 59.203 -2.899 RESID 153 (I): CB 39.979 39.979 40.577 -0.598 RESID 153 (I): H 7.154 7.154 7.532 -0.378 RESID 154 (T): N 111.055 111.055 113.925 -2.870 RESID 154 (T): HA 4.539 4.539 4.607 -0.068 RESID 154 (T): CA 59.704 59.704 61.685 -1.981 RESID 154 (T): CB 68.529 68.529 69.504 -0.975 RESID 154 (T): H 9.370 9.370 8.328 1.042 RESID 155 (T): N 111.163 111.163 115.073 -3.910 RESID 155 (T): HA 4.899 4.899 4.554 0.345 RESID 155 (T): C 172.081 172.081 174.472 -2.391 RESID 155 (T): CA 56.519 56.519 60.917 -4.398 RESID 155 (T): CB 70.667 70.667 71.697 -1.030 RESID 155 (T): H 7.692 7.692 7.293 0.399 RESID 156 (E): N 123.371 123.371 123.446 -0.075 RESID 156 (E): HA 3.758 3.758 3.952 -0.194 RESID 156 (E): CA 56.758 56.758 60.637 -3.879 RESID 156 (E): CB 26.873 26.873 29.371 -2.498 RESID 156 (E): H 9.411 9.411 8.898 0.513 RESID 157 (K): N 119.344 119.344 118.339 1.005 RESID 157 (K): HA 3.791 3.791 4.029 -0.238 RESID 157 (K): C 175.957 175.957 179.023 -3.066 RESID 157 (K): CA 57.879 57.879 59.568 -1.689 RESID 157 (K): CB 29.768 29.768 31.649 -1.881 RESID 157 (K): H 8.238 8.238 8.352 -0.114 RESID 158 (E): N 117.820 117.820 119.613 -1.793 RESID 158 (E): HA 3.849 3.849 4.083 -0.234 RESID 158 (E): C 176.131 176.131 179.032 -2.901 RESID 158 (E): CA 56.296 56.296 58.864 -2.568 RESID 158 (E): CB 27.519 27.519 28.770 -1.251 RESID 158 (E): H 7.581 7.581 8.077 -0.496 RESID 159 (L): N 120.044 120.044 121.151 -1.107 RESID 159 (L): HA 3.637 3.637 3.963 -0.326 RESID 159 (L): C 173.681 173.681 178.524 -4.843 RESID 159 (L): CA 55.843 55.843 58.217 -2.374 RESID 159 (L): CB 38.381 38.381 41.717 -3.336 RESID 159 (L): H 7.576 7.576 8.074 -0.498 RESID 160 (I): N 117.708 117.708 117.118 0.590 RESID 160 (I): HA 3.182 3.182 3.611 -0.429 RESID 160 (I): C 174.328 174.328 177.754 -3.426 RESID 160 (I): CA 62.868 62.868 65.322 -2.454 RESID 160 (I): CB 35.893 35.893 37.243 -1.350 RESID 160 (I): H 7.823 7.823 8.474 -0.651 RESID 161 (K): N 117.822 117.822 120.734 -2.912 RESID 161 (K): HA 4.214 4.214 3.998 0.216 RESID 161 (K): C 178.212 178.212 179.031 -0.819 RESID 161 (K): CA 56.516 56.516 59.708 -3.192 RESID 161 (K): CB 29.333 29.333 32.309 -2.976 RESID 161 (K): H 7.435 7.435 8.391 -0.956 RESID 162 (E): N 121.391 121.391 120.035 1.356 RESID 162 (E): HA 3.960 3.960 3.988 -0.028 RESID 162 (E): C 175.978 175.978 178.200 -2.222 RESID 162 (E): CA 55.832 55.832 58.715 -2.883 RESID 162 (E): CB 26.156 26.156 29.310 -3.154 RESID 162 (E): H 8.255 8.255 7.837 0.418 RESID 163 (L): N 116.062 116.062 116.681 -0.619 RESID 163 (L): HA 3.949 3.949 3.931 0.018 RESID 163 (L): CA 52.671 52.671 55.918 -3.247 RESID 163 (L): CB 39.530 39.530 42.553 -3.023 RESID 163 (L): H 7.833 7.833 7.990 -0.157 RESID 164 (G): N 104.226 104.226 103.865 0.361 RESID 164 (G): C 171.697 171.697 174.102 -2.405 RESID 164 (G): CA 42.242 42.242 44.663 -2.421 RESID 164 (G): H 7.620 7.620 7.453 0.167 RESID 165 (F): N 118.516 118.516 118.143 0.373 RESID 165 (F): HA 4.862 4.862 4.985 -0.123 RESID 165 (F): C 171.843 171.843 174.773 -2.930 RESID 165 (F): CA 53.361 53.361 55.891 -2.530 RESID 165 (F): CB 38.621 38.621 42.497 -3.876 RESID 165 (F): H 7.333 7.333 8.337 -1.004 RESID 166 (T): N 116.657 116.657 114.549 2.108 RESID 166 (T): HA 4.138 4.138 4.692 -0.554 RESID 166 (T): C 171.739 171.739 173.709 -1.970 RESID 166 (T): CA 60.154 60.154 60.781 -0.627 RESID 166 (T): CB 67.148 67.148 70.876 -3.728 RESID 166 (T): H 8.514 8.514 8.723 -0.209 RESID 167 (Y): N 127.611 127.611 125.015 2.596 RESID 167 (Y): HA 4.040 4.040 4.698 -0.658 RESID 167 (Y): CA 58.110 58.110 59.021 -0.911 RESID 167 (Y): CB 35.312 35.312 39.074 -3.762 RESID 167 (Y): H 8.995 8.995 8.735 0.260 RESID 168 (R): N 126.847 126.847 127.378 -0.531 RESID 168 (R): HA 4.472 4.472 4.484 -0.012 RESID 168 (R): C 172.971 172.971 174.343 -1.372 RESID 168 (R): CA 49.948 49.948 53.391 -3.443 RESID 168 (R): CB 30.236 30.236 33.093 -2.857 RESID 168 (R): H 7.205 7.205 7.774 -0.569 RESID 169 (I): N 120.147 120.147 120.248 -0.101 RESID 169 (I): HA 4.126 4.126 4.417 -0.291 RESID 169 (I): C 172.031 172.031 176.153 -4.122 RESID 169 (I): CA 58.334 58.334 58.759 -0.425 RESID 169 (I): CB 32.957 32.957 38.061 -5.104 RESID 169 (I): H 8.351 8.351 8.264 0.087 RESID 170 (P): HA 3.361 3.361 4.083 -0.722 RESID 170 (P): C 174.623 174.623 178.652 -4.029 RESID 170 (P): CA 64.454 64.454 65.001 -0.547 RESID 170 (P): CB 29.329 29.329 31.799 -2.470 RESID 171 (K): N 113.088 113.088 117.782 -4.694 RESID 171 (K): HA 4.295 4.295 4.078 0.217 RESID 171 (K): C 173.347 173.347 177.617 -4.270 RESID 171 (K): CA 55.167 55.167 58.901 -3.734 RESID 171 (K): CB 30.010 30.010 31.597 -1.587 RESID 171 (K): H 8.334 8.334 8.349 -0.015 RESID 172 (K): N 116.602 116.602 116.458 0.144 RESID 172 (K): HA 4.320 4.320 4.368 -0.048 RESID 172 (K): C 172.867 172.867 175.494 -2.627 RESID 172 (K): CA 51.763 51.763 54.922 -3.159 RESID 172 (K): CB 30.010 30.010 32.937 -2.927 RESID 172 (K): H 7.806 7.806 7.478 0.328 RESID 173 (R): N 121.494 121.494 117.703 3.791 RESID 173 (R): HA 3.404 3.404 3.777 -0.373 RESID 173 (R): C 170.089 170.089 175.645 -5.556 RESID 173 (R): CA 54.713 54.713 56.607 -1.894 RESID 173 (R): CB 26.837 26.837 27.560 -0.723 RESID 173 (R): H 6.852 6.852 7.525 -0.673 N HA C CA CB H RESID 3 (T): 2.218 -0.049 -2.613 -1.544 -2.233 0.436 RESID 4 (L): -2.547 -0.088 -2.278 -3.144 -4.349 -0.890 RESID 5 (I): -2.267 0.085 -1.528 -3.266 -2.373 -0.329 RESID 6 (Q): 1.541 -0.002 -2.551 -2.946 -1.612 -0.558 RESID 7 (G): -0.966 ----- -4.129 -2.426 ----- -0.151 RESID 8 (K): -2.220 -0.325 -1.705 -1.206 -2.451 0.302 RESID 9 (K): 0.560 -0.114 -2.071 -2.745 -2.820 -0.308 RESID 10 (I): 4.321 -1.004 -2.606 -2.375 -3.296 -0.428 RESID 11 (V): -2.517 -0.230 -3.507 -1.927 -2.974 -0.402 RESID 12 (N): -1.518 -0.035 ----- -2.561 -2.619 -0.436 RESID 13 (H): -0.406 -0.203 -2.718 -2.890 -0.848 -0.215 RESID 14 (L): -4.430 -0.003 -1.945 -3.699 -2.250 -0.326 RESID 15 (R): -1.097 -0.221 -5.508 -1.354 -3.713 -0.352 RESID 16 (S): -4.699 0.531 -1.988 -6.356 -1.409 -0.885 RESID 17 (R): 3.294 -0.058 0.629 -0.982 -1.009 0.368 RESID 18 (L): 0.865 0.550 -1.889 -2.443 -1.777 1.437 RESID 19 (A): 0.588 0.032 -4.041 -3.094 -1.002 0.014 RESID 20 (F): -6.247 0.517 -3.091 -2.531 -2.716 -0.432 RESID 21 (E): 0.779 -0.044 -2.338 -1.830 -5.028 -1.314 RESID 22 (Y): -2.020 -0.179 -2.804 -3.730 -2.903 -0.311 RESID 23 (N): 1.072 -0.040 -2.391 -3.490 -2.803 -0.188 RESID 24 (G): -1.386 ----- -2.982 -2.439 ----- -0.452 RESID 25 (Q): -1.006 0.080 -4.056 -3.629 -1.159 -0.396 RESID 26 (L): -1.581 -0.087 -3.171 -2.852 -3.388 -0.214 RESID 27 (I): 4.749 -0.345 -1.892 -1.464 -3.577 -0.164 RESID 28 (K): -1.707 -0.262 -1.947 -1.968 -2.691 -0.275 RESID 29 (I): 3.846 -0.375 -1.469 -2.100 -3.476 -0.633 RESID 30 (L): 7.426 -1.010 ----- -0.733 -4.149 0.874 RESID 31 (S): 2.606 -0.205 ----- -1.950 -2.825 -0.053 RESID 32 (K): -3.428 0.073 -3.477 -2.911 -3.851 0.173 RESID 33 (N): 4.161 0.082 -0.186 -3.800 -5.066 0.134 RESID 34 (I): 0.168 -0.092 -1.534 -2.044 -4.382 0.094 RESID 35 (V): 2.895 -0.072 -1.738 -2.707 -2.526 0.413 RESID 36 (A): -0.830 -0.313 -2.502 -0.971 -3.433 0.200 RESID 37 (V): -1.535 0.036 -1.839 -2.755 -4.469 -0.450 RESID 38 (G): -1.341 ----- -2.806 -1.948 ----- 0.103 RESID 39 (S): -0.868 0.122 ----- -4.032 -3.064 -0.553 RESID 40 (L): 1.043 -0.121 0.025 -0.915 -1.836 0.374 RESID 41 (R): 3.031 -0.198 -3.580 -2.049 -3.531 -0.904 RESID 42 (R): -5.888 -0.606 -5.612 -1.462 -3.304 -0.667 RESID 43 (E): -1.759 -0.417 -1.318 -2.875 -4.017 -0.106 RESID 44 (E): 0.151 -0.391 -5.036 0.234 -5.182 -0.792 RESID 45 (K): -6.295 -0.404 -2.377 -1.871 -2.693 -0.722 RESID 46 (M): -1.610 0.127 -3.694 -4.677 -4.579 0.115 RESID 47 (L): 0.334 -0.025 -3.470 -4.746 -4.353 1.119 RESID 48 (N): 3.721 -0.214 -2.544 -0.885 -5.100 1.097 RESID 49 (D): 3.753 -0.610 ----- -3.672 -4.870 -0.026 RESID 50 (V): -3.382 -0.157 -5.099 -1.349 -1.551 -1.097 RESID 51 (D): -2.502 0.108 ----- -3.433 -3.062 0.121 RESID 52 (L): 1.245 -0.295 -4.626 -3.892 -2.206 0.428 RESID 53 (L): 3.872 -0.476 ----- -3.057 -0.432 0.065 RESID 54 (I): 4.285 0.165 -2.989 -3.986 -1.727 0.203 RESID 55 (I): -2.491 0.119 -2.074 -5.399 -4.997 0.441 RESID 56 (V): 3.180 -0.261 ----- -1.701 -3.275 0.262 RESID 57 (P): ----- -0.062 -2.339 -1.575 -2.259 ----- RESID 58 (E): -3.688 0.254 -2.831 -3.103 -2.556 -1.038 RESID 59 (K): 0.784 -0.109 -1.856 -2.546 -2.970 0.104 RESID 60 (K): -2.113 0.270 -3.845 -2.844 -2.914 0.613 RESID 61 (L): -3.502 0.659 -3.598 -4.279 -2.063 -0.333 RESID 62 (L): -0.098 -0.171 ----- -1.340 -2.932 -0.305 RESID 63 (K): -2.961 -0.163 -6.366 -3.377 -2.932 0.417 RESID 64 (H): -4.249 0.042 -2.835 -4.278 0.447 -0.160 RESID 65 (V): 2.352 -0.130 -2.663 -0.131 -2.703 -0.086 RESID 66 (L): -5.203 0.030 -2.007 -2.021 -4.508 1.600 RESID 67 (P): ----- 0.234 -3.326 -2.361 -3.080 ----- RESID 68 (N): -3.102 0.309 ----- -4.442 -3.056 -1.027 RESID 69 (I): -0.705 -0.145 -2.283 -2.993 -4.452 -1.554 RESID 70 (R): -0.465 -0.101 -1.949 -2.551 -4.761 -0.333 RESID 71 (I): -0.614 -0.081 -3.216 -2.230 -4.977 -1.107 RESID 72 (K): 1.044 -0.048 -2.235 -2.103 -1.853 0.070 RESID 73 (G): 0.821 ----- -2.760 -1.822 ----- 0.152 RESID 74 (L): -0.148 0.286 -2.090 -2.739 -3.769 -0.104 RESID 75 (S): 2.557 -0.103 -3.394 -2.206 -3.301 0.371 RESID 76 (F): -0.236 -0.101 -3.491 -3.046 -2.484 0.210 RESID 77 (S): -0.841 -0.144 ----- -3.881 -2.965 0.061 RESID 78 (V): 0.612 -0.113 -2.329 -1.800 -2.445 0.306 RESID 79 (K): 0.995 -0.398 -0.780 -0.560 -6.961 -0.019 RESID 80 (V): -4.703 -0.061 ----- -2.102 -2.611 -0.845 RESID 81 (C): 0.232 -0.067 -4.154 -1.117 -4.529 0.030 RESID 82 (G): 2.267 ----- -6.044 -5.057 ----- -0.648 RESID 83 (E): -4.483 -0.503 -1.681 -0.834 -1.619 -0.434 RESID 84 (R): -4.829 0.268 -2.045 -4.233 -1.700 0.264 RESID 85 (K): -1.062 0.603 -3.303 -3.251 -1.401 -1.135 RESID 86 (C): 7.684 0.108 -4.388 -3.349 -2.109 0.799 RESID 87 (V): 3.264 -0.020 -1.483 -1.632 -3.003 -0.347 RESID 88 (L): 3.750 -0.105 -2.012 -3.648 -4.772 0.570 RESID 89 (F): -0.651 0.213 -1.294 -3.807 -5.496 0.207 RESID 90 (I): 0.718 -0.484 -3.998 -3.527 -2.788 -0.072 RESID 91 (E): -1.052 -0.409 -2.732 -3.052 -5.085 -1.259 RESID 92 (W): 3.583 -0.306 -2.831 -3.777 -3.399 0.436 RESID 93 (E): 4.091 -0.483 -2.655 -2.497 -3.721 -0.278 RESID 94 (K): -3.666 -0.253 -3.014 -1.704 -3.820 0.033 RESID 95 (K): 2.450 0.104 -2.778 -2.931 -2.607 0.387 RESID 96 (T): 2.293 0.003 -1.641 -1.482 -3.773 -0.014 RESID 97 (Y): 1.326 -0.124 -4.210 -3.291 -2.610 -0.362 RESID 98 (Q): 2.729 -0.000 -4.055 -2.146 -3.275 -0.340 RESID 99 (L): 3.648 -0.397 -4.386 -2.852 -1.727 0.200 RESID 100 (D): 0.845 0.401 ----- -3.933 -2.098 0.412 RESID 101 (L): 0.934 -0.048 -2.729 -3.506 -2.937 0.426 RESID 102 (F): -0.015 0.338 ----- -3.773 -2.304 0.331 RESID 103 (T): -8.644 0.807 -2.051 -5.221 0.048 -0.892 RESID 104 (A): -6.890 -0.421 -2.098 -2.696 -1.730 -0.506 RESID 105 (L): 0.682 -0.252 -7.102 -2.457 -2.846 -0.983 RESID 106 (A): 0.216 -0.200 0.397 -1.210 -3.213 -0.268 RESID 107 (E): 1.587 0.051 -1.988 -1.477 -3.072 0.881 RESID 108 (E): -3.754 -0.276 ----- -4.159 -2.474 -0.352 RESID 109 (K): -2.128 -0.233 -6.117 -1.343 -2.359 -0.075 RESID 110 (P): ----- -0.283 -4.644 -1.720 -3.230 ----- RESID 111 (Y): -4.044 -0.378 -1.363 -4.827 -3.728 -1.469 RESID 112 (A): 1.533 -0.245 -3.331 -2.721 -2.048 -0.139 RESID 113 (I): -0.055 -0.623 -3.133 0.833 -0.954 0.783 RESID 114 (F): -0.314 0.421 -1.838 -2.302 -0.982 -0.536 RESID 115 (H): -0.473 0.012 -2.607 -2.052 -0.129 0.105 RESID 116 (F): -4.175 -0.033 -1.799 -2.343 -3.157 0.576 RESID 117 (T): 1.614 0.253 ----- -2.057 -3.609 -0.033 RESID 118 (G): -0.613 ----- -4.245 -3.490 ----- -1.393 RESID 119 (P): ----- 0.060 -2.018 -1.921 -0.435 ----- RESID 120 (V): -4.910 -0.365 -2.561 -0.448 -3.655 0.909 RESID 121 (S): -1.740 -0.234 ----- -2.496 -3.593 0.116 RESID 122 (Y): 1.255 0.071 -3.873 -4.200 -1.338 -1.223 RESID 123 (L): -1.832 -0.197 -1.938 -3.179 -3.322 0.305 RESID 124 (I): 2.147 -0.076 -2.090 -1.759 -1.973 0.594 RESID 125 (R): 0.753 0.043 -2.221 -0.779 -1.951 -0.722 RESID 126 (I): 1.430 0.013 -5.879 -3.390 -3.572 -0.040 RESID 127 (R): -1.930 -0.085 -1.410 -1.156 -1.919 0.426 RESID 128 (A): 1.389 -0.009 -1.938 -2.342 -3.004 0.069 RESID 129 (A): -0.904 0.197 -1.171 -2.839 -2.837 -0.178 RESID 130 (L): 0.052 0.186 -2.312 -3.656 -3.031 -0.189 RESID 131 (K): 1.438 0.084 -1.755 -2.119 -2.314 0.470 RESID 132 (K): 0.428 -0.024 -4.021 -1.777 -2.588 -0.345 RESID 133 (K): -0.210 0.023 -4.269 -3.205 -1.692 -0.337 RESID 134 (N): -2.563 -0.002 -2.171 -2.094 -3.432 0.323 RESID 135 (Y): -2.925 0.675 -0.594 -3.896 -3.461 -0.799 RESID 136 (K): -0.876 -0.166 -3.934 -2.518 -2.427 0.444 RESID 137 (L): 1.575 0.346 -2.518 -3.904 0.006 0.304 RESID 138 (N): 6.545 -0.091 -3.044 -2.965 -7.147 0.475 RESID 139 (Q): -3.627 -0.368 -4.435 -4.025 -4.840 0.596 RESID 140 (Y): 7.417 0.111 ----- -3.155 -3.401 1.122 RESID 141 (G): 1.789 ----- -6.288 -3.027 ----- 0.209 RESID 142 (L): -0.910 0.047 -5.281 -2.868 -2.913 -0.995 RESID 143 (F): 1.204 -0.057 -2.249 -3.275 -1.353 0.400 RESID 144 (K): -2.831 0.197 -2.695 -2.806 -0.467 0.144 RESID 145 (N): 2.236 0.038 ----- -3.305 -2.954 0.447 RESID 146 (Q): -3.197 -0.594 ----- -1.640 -5.713 0.607 RESID 147 (T): -3.178 0.047 -2.918 -3.166 -1.783 -0.253 RESID 148 (L): -0.369 -0.685 -1.743 -1.841 -2.570 -0.061 RESID 149 (V): 1.344 -0.336 -1.762 -1.790 -4.351 0.119 RESID 150 (P): ----- 0.079 -2.355 -2.887 -5.166 ----- RESID 151 (L): 7.981 -0.292 -2.168 -1.472 0.550 -0.331 RESID 152 (K): 3.575 0.049 -2.888 -3.834 -4.552 0.682 RESID 153 (I): -2.699 0.227 -0.910 -2.899 -0.598 -0.378 RESID 154 (T): -2.870 -0.068 ----- -1.981 -0.975 1.042 RESID 155 (T): -3.910 0.345 -2.391 -4.398 -1.030 0.399 RESID 156 (E): -0.075 -0.194 ----- -3.879 -2.498 0.513 RESID 157 (K): 1.005 -0.238 -3.066 -1.689 -1.881 -0.114 RESID 158 (E): -1.793 -0.234 -2.901 -2.568 -1.251 -0.496 RESID 159 (L): -1.107 -0.326 -4.843 -2.374 -3.336 -0.498 RESID 160 (I): 0.590 -0.429 -3.426 -2.454 -1.350 -0.651 RESID 161 (K): -2.912 0.216 -0.819 -3.192 -2.976 -0.956 RESID 162 (E): 1.356 -0.028 -2.222 -2.883 -3.154 0.418 RESID 163 (L): -0.619 0.018 ----- -3.247 -3.023 -0.157 RESID 164 (G): 0.361 ----- -2.405 -2.421 ----- 0.167 RESID 165 (F): 0.373 -0.123 -2.930 -2.530 -3.876 -1.004 RESID 166 (T): 2.108 -0.554 -1.970 -0.627 -3.728 -0.209 RESID 167 (Y): 2.596 -0.658 ----- -0.911 -3.762 0.260 RESID 168 (R): -0.531 -0.012 -1.372 -3.443 -2.857 -0.569 RESID 169 (I): -0.101 -0.291 -4.122 -0.425 -5.104 0.087 RESID 170 (P): ----- -0.722 -4.029 -0.547 -2.470 ----- RESID 171 (K): -4.694 0.217 -4.270 -3.734 -1.587 -0.015 RESID 172 (K): 0.144 -0.048 -2.627 -3.159 -2.927 0.328 RESID 173 (R): 3.791 -0.373 -5.556 -1.894 -0.723 -0.673 DATA CS_STAT_INFO N RMS: 2.930 ppm Count: 166 Average Difference: 0.135 +/- 2.935 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 180 Average Difference: 0.086 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 3.149 ppm Count: 148 Average Difference: 2.845 +/- 1.354 ppm DATA CS_STAT_INFO CA RMS: 2.851 ppm Count: 172 Average Difference: 2.610 +/- 1.149 ppm DATA CS_STAT_INFO CB RMS: 3.168 ppm Count: 164 Average Difference: 2.868 +/- 1.351 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 166 Average Difference: 0.080 +/- 0.579 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.190 121.190 114.834 6.356 RESID 2 (L): HA 4.872 4.872 5.096 -0.224 RESID 2 (L): C 171.175 171.175 175.198 -4.023 RESID 2 (L): CA 51.936 51.936 54.011 -2.075 RESID 2 (L): CB 40.888 40.888 44.580 -3.692 RESID 2 (L): H 9.067 9.067 8.211 0.856 RESID 3 (T): N 112.138 112.138 110.966 1.172 RESID 3 (T): HA 4.942 4.942 4.967 -0.025 RESID 3 (T): C 172.982 172.982 175.751 -2.769 RESID 3 (T): CA 58.402 58.402 59.886 -1.484 RESID 3 (T): CB 68.621 68.621 71.426 -2.805 RESID 3 (T): H 8.542 8.542 8.131 0.411 RESID 4 (L): N 121.822 121.822 123.944 -2.122 RESID 4 (L): HA 3.981 3.981 4.052 -0.071 RESID 4 (L): C 175.540 175.540 177.737 -2.197 RESID 4 (L): CA 55.906 55.906 58.435 -2.530 RESID 4 (L): CB 37.757 37.757 41.900 -4.143 RESID 4 (L): H 7.674 7.674 8.223 -0.549 RESID 5 (I): N 114.871 114.871 116.919 -2.048 RESID 5 (I): HA 3.699 3.699 3.693 0.006 RESID 5 (I): C 175.606 175.606 177.248 -1.642 RESID 5 (I): CA 61.459 61.459 64.419 -2.960 RESID 5 (I): CB 35.073 35.073 37.641 -2.568 RESID 5 (I): H 7.698 7.698 7.932 -0.234 RESID 6 (Q): N 121.263 121.263 119.180 2.083 RESID 6 (Q): HA 4.026 4.026 4.009 0.017 RESID 6 (Q): C 175.895 175.895 178.663 -2.768 RESID 6 (Q): CA 56.026 56.026 59.381 -3.355 RESID 6 (Q): CB 26.426 26.426 28.342 -1.916 RESID 6 (Q): H 7.724 7.724 7.839 -0.115 RESID 7 (G): N 106.718 106.718 107.298 -0.580 RESID 7 (G): C 172.052 172.052 176.169 -4.117 RESID 7 (G): CA 44.696 44.696 47.181 -2.485 RESID 7 (G): H 8.613 8.613 8.765 -0.152 RESID 8 (K): N 120.263 120.263 122.463 -2.200 RESID 8 (K): HA 3.764 3.764 4.067 -0.303 RESID 8 (K): C 176.772 176.772 178.559 -1.787 RESID 8 (K): CA 57.835 57.835 59.047 -1.212 RESID 8 (K): CB 29.780 29.780 32.268 -2.488 RESID 8 (K): H 8.402 8.402 7.811 0.591 RESID 9 (K): N 120.310 120.310 119.779 0.531 RESID 9 (K): HA 4.004 4.004 4.084 -0.080 RESID 9 (K): C 177.064 177.064 179.043 -1.979 RESID 9 (K): CA 57.266 57.266 59.925 -2.659 RESID 9 (K): CB 29.788 29.788 32.596 -2.808 RESID 9 (K): H 7.853 7.853 8.046 -0.193 RESID 10 (I): N 121.456 121.456 117.807 3.649 RESID 10 (I): HA 2.761 2.761 3.688 -0.927 RESID 10 (I): C 175.080 175.080 177.971 -2.891 RESID 10 (I): CA 62.706 62.706 64.864 -2.158 RESID 10 (I): CB 34.328 34.328 37.682 -3.354 RESID 10 (I): H 7.932 7.932 8.539 -0.607 RESID 11 (V): N 119.577 119.577 121.145 -1.568 RESID 11 (V): HA 3.172 3.172 3.569 -0.397 RESID 11 (V): C 174.412 174.412 177.948 -3.536 RESID 11 (V): CA 65.427 65.427 66.459 -1.032 RESID 11 (V): CB 28.364 28.364 30.678 -2.314 RESID 11 (V): H 8.082 8.082 8.366 -0.284 RESID 12 (N): N 115.867 115.867 118.548 -2.681 RESID 12 (N): HA 4.289 4.289 4.256 0.033 RESID 12 (N): CA 53.756 53.756 56.860 -3.104 RESID 12 (N): CB 35.670 35.670 38.525 -2.855 RESID 12 (N): H 7.879 7.879 7.996 -0.117 RESID 13 (H): N 119.426 119.426 119.343 0.083 RESID 13 (H): HA 4.228 4.228 4.424 -0.196 RESID 13 (H): C 175.080 175.080 178.482 -3.402 RESID 13 (H): CA 56.816 56.816 59.835 -3.019 RESID 13 (H): CB 29.333 29.333 29.920 -0.587 RESID 13 (H): H 7.838 7.838 8.025 -0.187 RESID 14 (L): N 115.777 115.777 120.050 -4.273 RESID 14 (L): HA 3.794 3.794 4.008 -0.214 RESID 14 (L): C 176.396 176.396 178.349 -1.953 RESID 14 (L): CA 54.433 54.433 57.901 -3.468 RESID 14 (L): CB 39.472 39.472 41.697 -2.225 RESID 14 (L): H 8.381 8.381 8.469 -0.088 RESID 15 (R): N 115.213 115.213 117.094 -1.881 RESID 15 (R): HA 3.842 3.842 4.108 -0.266 RESID 15 (R): C 173.493 173.493 179.005 -5.512 RESID 15 (R): CA 57.495 57.495 58.554 -1.059 RESID 15 (R): CB 27.320 27.320 30.573 -3.253 RESID 15 (R): H 7.946 7.946 8.244 -0.298 RESID 16 (S): N 108.680 108.680 113.819 -5.139 RESID 16 (S): HA 4.808 4.808 4.286 0.522 RESID 16 (S): C 173.431 173.431 175.291 -1.860 RESID 16 (S): CA 54.776 54.776 60.799 -6.023 RESID 16 (S): CB 61.538 61.538 62.673 -1.135 RESID 16 (S): H 7.020 7.020 7.967 -0.947 RESID 17 (R): N 122.175 122.175 118.425 3.750 RESID 17 (R): HA 4.490 4.490 4.593 -0.103 RESID 17 (R): C 175.623 175.623 174.730 0.893 RESID 17 (R): CA 54.094 54.094 55.034 -0.940 RESID 17 (R): CB 30.153 30.153 31.017 -0.864 RESID 17 (R): H 7.806 7.806 7.451 0.355 RESID 18 (L): N 121.998 121.998 120.992 1.006 RESID 18 (L): HA 4.951 4.951 4.537 0.414 RESID 18 (L): C 173.577 173.577 175.131 -1.554 RESID 18 (L): CA 52.393 52.393 54.205 -1.812 RESID 18 (L): CB 41.783 41.783 44.884 -3.101 RESID 18 (L): H 8.806 8.806 7.409 1.397 RESID 19 (A): N 125.776 125.776 125.378 0.398 RESID 19 (A): HA 5.036 5.036 4.992 0.044 RESID 19 (A): C 171.092 171.092 175.141 -4.049 RESID 19 (A): CA 48.551 48.551 51.691 -3.139 RESID 19 (A): CB 21.215 21.215 21.816 -0.601 RESID 19 (A): H 8.684 8.684 8.649 0.035 RESID 20 (F): N 113.856 113.856 119.362 -5.506 RESID 20 (F): HA 5.479 5.479 5.018 0.461 RESID 20 (F): C 169.797 169.797 173.378 -3.581 RESID 20 (F): CA 53.416 53.416 55.311 -1.895 RESID 20 (F): CB 39.770 39.770 42.135 -2.365 RESID 20 (F): H 8.827 8.827 9.092 -0.265 RESID 21 (E): N 122.295 122.295 121.031 1.264 RESID 21 (E): HA 4.908 4.908 5.024 -0.116 RESID 21 (E): C 172.052 172.052 174.458 -2.406 RESID 21 (E): CA 52.621 52.621 54.540 -1.919 RESID 21 (E): CB 28.960 28.960 33.776 -4.816 RESID 21 (E): H 7.853 7.853 8.956 -1.103 RESID 22 (Y): N 125.594 125.594 126.371 -0.777 RESID 22 (Y): HA 4.738 4.738 4.877 -0.139 RESID 22 (Y): C 172.070 172.070 175.052 -2.982 RESID 22 (Y): CA 53.301 53.301 56.636 -3.335 RESID 22 (Y): CB 38.353 38.353 41.223 -2.870 RESID 22 (Y): H 8.847 8.847 9.166 -0.319 RESID 23 (N): N 127.898 127.898 127.570 0.328 RESID 23 (N): HA 4.039 4.039 4.138 -0.099 RESID 23 (N): C 172.679 172.679 175.122 -2.443 RESID 23 (N): CA 50.694 50.694 53.861 -3.167 RESID 23 (N): CB 34.179 34.179 37.151 -2.971 RESID 23 (N): H 8.991 8.991 9.345 -0.354 RESID 24 (G): N 103.320 103.320 103.148 0.172 RESID 24 (G): C 170.925 170.925 174.148 -3.223 RESID 24 (G): CA 42.653 42.653 44.964 -2.311 RESID 24 (G): H 8.586 8.586 8.581 0.005 RESID 25 (Q): N 119.296 119.296 120.153 -0.857 RESID 25 (Q): HA 4.505 4.505 4.528 -0.023 RESID 25 (Q): C 170.942 170.942 174.967 -4.025 RESID 25 (Q): CA 50.922 50.922 53.987 -3.065 RESID 25 (Q): CB 28.886 28.886 29.900 -1.014 RESID 25 (Q): H 7.625 7.625 8.013 -0.388 RESID 26 (L): N 124.194 124.194 125.063 -0.869 RESID 26 (L): HA 4.391 4.391 4.530 -0.139 RESID 26 (L): C 173.159 173.159 176.506 -3.347 RESID 26 (L): CA 51.717 51.717 54.644 -2.927 RESID 26 (L): CB 39.248 39.248 42.694 -3.446 RESID 26 (L): H 8.450 8.450 8.635 -0.185 RESID 27 (I): N 130.251 130.251 125.223 5.028 RESID 27 (I): HA 3.932 3.932 4.245 -0.313 RESID 27 (I): C 172.407 172.407 174.310 -1.903 RESID 27 (I): CA 57.041 57.041 58.643 -1.602 RESID 27 (I): CB 33.955 33.955 37.736 -3.781 RESID 27 (I): H 8.914 8.914 8.954 -0.040 RESID 28 (K): N 125.650 125.650 127.714 -2.064 RESID 28 (K): HA 4.057 4.057 4.366 -0.309 RESID 28 (K): C 173.952 173.952 175.538 -1.586 RESID 28 (K): CA 54.553 54.553 56.107 -1.554 RESID 28 (K): CB 30.004 30.004 32.705 -2.700 RESID 28 (K): H 8.231 8.231 8.456 -0.225 RESID 29 (I): N 125.802 125.802 119.957 5.845 RESID 29 (I): HA 4.176 4.176 4.534 -0.358 RESID 29 (I): C 173.075 173.075 173.871 -0.796 RESID 29 (I): CA 57.949 57.949 60.328 -2.379 RESID 29 (I): CB 35.222 35.222 39.614 -4.392 RESID 29 (I): H 8.082 8.082 8.669 -0.587 RESID 30 (L): N 128.750 128.750 124.519 4.231 RESID 30 (L): HA 4.259 4.259 5.215 -0.956 RESID 30 (L): CA 52.280 52.280 52.686 -0.406 RESID 30 (L): CB 39.323 39.323 45.368 -6.045 RESID 30 (L): H 8.980 8.980 8.159 0.821 RESID 31 (S): N 117.327 117.327 115.916 1.411 RESID 31 (S): HA 4.139 4.139 4.355 -0.216 RESID 31 (S): CA 58.966 58.966 60.770 -1.804 RESID 31 (S): CB 60.122 60.122 63.250 -3.128 RESID 31 (S): H 8.651 8.651 8.896 -0.245 RESID 32 (K): N 115.443 115.443 119.396 -3.953 RESID 32 (K): HA 4.219 4.219 4.131 0.088 RESID 32 (K): C 173.389 173.389 176.894 -3.505 RESID 32 (K): CA 55.003 55.003 58.322 -3.319 RESID 32 (K): CB 28.513 28.513 32.207 -3.694 RESID 32 (K): H 8.055 8.055 8.240 -0.185 RESID 33 (N): N 118.614 118.614 115.130 3.484 RESID 33 (N): HA 4.907 4.907 4.811 0.096 RESID 33 (N): C 173.322 173.322 174.372 -1.050 RESID 33 (N): CA 49.679 49.679 53.873 -4.194 RESID 33 (N): CB 36.117 36.117 40.444 -4.327 RESID 33 (N): H 7.952 7.952 7.814 0.138 RESID 34 (I): N 119.203 119.203 120.396 -1.193 RESID 34 (I): HA 4.789 4.789 4.869 -0.080 RESID 34 (I): C 172.867 172.867 174.558 -1.691 RESID 34 (I): CA 58.169 58.169 60.688 -2.518 RESID 34 (I): CB 37.310 37.310 40.537 -3.227 RESID 34 (I): H 7.425 7.425 7.635 -0.210 RESID 35 (V): N 128.698 128.698 127.291 1.407 RESID 35 (V): HA 4.346 4.346 4.372 -0.026 RESID 35 (V): C 172.386 172.386 174.427 -2.041 RESID 35 (V): CA 57.727 57.727 60.026 -2.299 RESID 35 (V): CB 32.986 32.986 34.608 -1.622 RESID 35 (V): H 9.546 9.546 9.136 0.410 RESID 36 (A): N 129.945 129.945 131.208 -1.263 RESID 36 (A): HA 4.573 4.573 4.572 0.001 RESID 36 (A): C 174.036 174.036 176.876 -2.840 RESID 36 (A): CA 50.355 50.355 51.977 -1.622 RESID 36 (A): CB 16.239 16.239 19.110 -2.871 RESID 36 (A): H 8.742 8.742 8.525 0.217 RESID 37 (V): N 116.124 116.124 120.112 -3.988 RESID 37 (V): HA 4.558 4.558 4.492 0.066 RESID 37 (V): C 172.240 172.240 174.322 -2.082 RESID 37 (V): CA 57.153 57.153 60.306 -3.153 RESID 37 (V): CB 30.302 30.302 34.451 -4.149 RESID 37 (V): H 8.395 8.395 8.699 -0.304 RESID 38 (G): N 108.362 108.362 110.628 -2.266 RESID 38 (G): C 171.906 171.906 174.363 -2.457 RESID 38 (G): CA 43.561 43.561 45.528 -1.967 RESID 38 (G): H 8.191 8.191 8.017 0.174 RESID 39 (S): N 116.236 116.236 118.249 -2.013 RESID 39 (S): HA 4.274 4.274 4.170 0.104 RESID 39 (S): CA 58.288 58.288 61.941 -3.653 RESID 39 (S): CB 60.047 60.047 63.140 -3.093 RESID 39 (S): H 8.284 8.284 8.722 -0.438 RESID 40 (L): N 122.630 122.630 120.987 1.643 RESID 40 (L): HA 4.074 4.074 4.073 0.001 RESID 40 (L): C 178.212 178.212 178.301 -0.089 RESID 40 (L): CA 56.705 56.705 57.655 -0.950 RESID 40 (L): CB 39.994 39.994 41.485 -1.491 RESID 40 (L): H 8.456 8.456 8.154 0.302 RESID 41 (R): N 121.383 121.383 118.302 3.081 RESID 41 (R): HA 3.951 3.951 4.139 -0.188 RESID 41 (R): C 174.245 174.245 177.830 -3.585 RESID 41 (R): CA 56.250 56.250 58.204 -1.954 RESID 41 (R): CB 26.649 26.649 30.077 -3.428 RESID 41 (R): H 6.917 6.917 7.608 -0.691 RESID 42 (R): N 112.879 112.879 118.222 -5.343 RESID 42 (R): HA 3.627 3.627 4.205 -0.578 RESID 42 (R): C 170.006 170.006 175.380 -5.374 RESID 42 (R): CA 54.777 54.777 56.935 -2.158 RESID 42 (R): CB 27.544 27.544 30.800 -3.256 RESID 42 (R): H 6.954 6.954 7.612 -0.658 RESID 43 (E): N 112.553 112.553 114.291 -1.738 RESID 43 (E): HA 3.642 3.642 3.987 -0.345 RESID 43 (E): C 173.159 173.159 174.852 -1.693 RESID 43 (E): CA 54.323 54.323 57.274 -2.951 RESID 43 (E): CB 23.369 23.369 27.043 -3.674 RESID 43 (E): H 7.721 7.721 7.812 -0.091 RESID 44 (E): N 119.124 119.124 118.627 0.497 RESID 44 (E): HA 4.121 4.121 4.456 -0.335 RESID 44 (E): C 172.115 172.115 177.007 -4.892 RESID 44 (E): CA 54.889 54.889 55.169 -0.280 RESID 44 (E): CB 26.202 26.202 31.056 -4.854 RESID 44 (E): H 7.264 7.264 8.029 -0.765 RESID 45 (K): N 115.473 115.473 120.731 -5.258 RESID 45 (K): HA 3.839 3.839 4.138 -0.299 RESID 45 (K): C 174.871 174.871 176.442 -1.571 RESID 45 (K): CA 57.154 57.154 58.889 -1.735 RESID 45 (K): CB 30.451 30.451 33.032 -2.581 RESID 45 (K): H 7.949 7.949 8.587 -0.638 RESID 46 (M): N 115.233 115.233 116.302 -1.069 RESID 46 (M): HA 5.105 5.105 4.962 0.143 RESID 46 (M): C 171.363 171.363 174.118 -2.755 RESID 46 (M): CA 49.675 49.675 54.697 -5.022 RESID 46 (M): CB 31.569 31.569 35.894 -4.325 RESID 46 (M): H 7.650 7.650 7.440 0.210 RESID 47 (L): N 120.733 120.733 119.232 1.501 RESID 47 (L): HA 4.759 4.759 4.940 -0.181 RESID 47 (L): C 171.364 171.364 175.298 -3.934 RESID 47 (L): CA 49.498 49.498 53.460 -3.962 RESID 47 (L): CB 41.335 41.335 44.398 -3.063 RESID 47 (L): H 9.479 9.479 8.996 0.483 RESID 48 (N): N 123.092 123.092 119.047 4.045 RESID 48 (N): HA 4.530 4.530 4.496 0.034 RESID 48 (N): C 171.112 171.112 173.793 -2.681 RESID 48 (N): CA 53.078 53.078 55.256 -2.178 RESID 48 (N): CB 35.744 35.744 39.614 -3.870 RESID 48 (N): H 10.097 10.097 8.810 1.287 RESID 49 (D): N 119.467 119.467 115.467 4.000 RESID 49 (D): HA 4.250 4.250 4.954 -0.704 RESID 49 (D): CA 48.890 48.890 52.287 -3.397 RESID 49 (D): CB 38.801 38.801 42.811 -4.010 RESID 49 (D): H 7.760 7.760 7.691 0.069 RESID 50 (V): N 117.395 117.395 122.095 -4.700 RESID 50 (V): HA 4.072 4.072 4.329 -0.257 RESID 50 (V): C 170.089 170.089 173.914 -3.825 RESID 50 (V): CA 59.990 59.990 60.790 -0.800 RESID 50 (V): CB 30.451 30.451 33.572 -3.121 RESID 50 (V): H 7.772 7.772 8.322 -0.550 RESID 51 (D): N 126.344 126.344 129.981 -3.637 RESID 51 (D): HA 5.450 5.450 5.295 0.155 RESID 51 (D): CA 50.585 50.585 53.454 -2.869 RESID 51 (D): CB 40.739 40.739 44.253 -3.514 RESID 51 (D): H 8.604 8.604 8.289 0.315 RESID 52 (L): N 123.955 123.955 121.647 2.308 RESID 52 (L): HA 4.793 4.793 4.824 -0.031 RESID 52 (L): C 170.298 170.298 175.053 -4.755 RESID 52 (L): CA 50.698 50.698 53.862 -3.164 RESID 52 (L): CB 43.572 43.572 44.674 -1.102 RESID 52 (L): H 9.454 9.454 8.811 0.643 RESID 53 (L): N 125.210 125.210 125.347 -0.137 RESID 53 (L): HA 4.799 4.799 4.683 0.116 RESID 53 (L): CA 50.591 50.591 54.699 -4.108 RESID 53 (L): CB 42.901 42.901 43.108 -0.207 RESID 53 (L): H 9.083 9.083 8.935 0.148 RESID 54 (I): N 127.066 127.066 125.793 1.273 RESID 54 (I): HA 4.813 4.813 4.480 0.333 RESID 54 (I): C 172.261 172.261 175.046 -2.785 RESID 54 (I): CA 56.475 56.475 60.685 -4.210 RESID 54 (I): CB 37.012 37.012 38.281 -1.269 RESID 54 (I): H 9.297 9.297 9.287 0.010 RESID 55 (I): N 127.251 127.251 129.786 -2.535 RESID 55 (I): HA 4.679 4.679 4.614 0.065 RESID 55 (I): C 172.867 172.867 174.902 -2.035 RESID 55 (I): CA 55.457 55.457 60.597 -5.140 RESID 55 (I): CB 32.864 32.864 38.212 -5.348 RESID 55 (I): H 9.243 9.243 9.003 0.240 RESID 56 (V): N 129.261 129.261 126.572 2.689 RESID 56 (V): HA 4.294 4.294 4.436 -0.142 RESID 56 (V): CA 56.583 56.583 58.499 -1.916 RESID 56 (V): CB 30.675 30.675 33.166 -2.491 RESID 56 (V): H 9.175 9.175 8.853 0.322 RESID 57 (P): HA 4.345 4.345 4.421 -0.076 RESID 57 (P): C 173.728 173.728 176.050 -2.322 RESID 57 (P): CA 62.249 62.249 63.649 -1.400 RESID 57 (P): CB 30.015 30.015 32.313 -2.298 RESID 58 (E): N 113.921 113.921 117.658 -3.737 RESID 58 (E): HA 4.729 4.729 4.467 0.262 RESID 58 (E): C 173.180 173.180 175.970 -2.790 RESID 58 (E): CA 51.987 51.987 55.133 -3.146 RESID 58 (E): CB 29.787 29.787 32.287 -2.500 RESID 58 (E): H 6.736 6.736 7.753 -1.017 RESID 59 (K): N 126.244 126.244 126.001 0.243 RESID 59 (K): HA 3.840 3.840 3.933 -0.093 RESID 59 (K): C 176.304 176.304 178.061 -1.757 RESID 59 (K): CA 57.420 57.420 59.855 -2.435 RESID 59 (K): CB 29.558 29.558 32.503 -2.945 RESID 59 (K): H 8.921 8.921 8.835 0.086 RESID 60 (K): N 117.478 117.478 120.219 -2.741 RESID 60 (K): HA 4.180 4.180 3.894 0.286 RESID 60 (K): C 174.224 174.224 177.984 -3.760 RESID 60 (K): CA 55.838 55.838 58.856 -3.018 RESID 60 (K): CB 28.886 28.886 31.595 -2.708 RESID 60 (K): H 8.956 8.956 7.986 0.970 RESID 61 (L): N 115.179 115.179 117.862 -2.683 RESID 61 (L): HA 4.181 4.181 3.469 0.712 RESID 61 (L): C 175.686 175.686 179.125 -3.439 RESID 61 (L): CA 52.429 52.429 57.023 -4.594 RESID 61 (L): CB 39.397 39.397 41.226 -1.829 RESID 61 (L): H 7.313 7.313 7.678 -0.365 RESID 62 (L): N 119.327 119.327 119.688 -0.361 RESID 62 (L): HA 3.760 3.760 3.837 -0.077 RESID 62 (L): CA 56.715 56.715 58.066 -1.351 RESID 62 (L): CB 39.077 39.077 41.865 -2.788 RESID 62 (L): H 7.326 7.326 7.616 -0.290 RESID 63 (K): N 114.038 114.038 117.689 -3.651 RESID 63 (K): HA 3.924 3.924 4.035 -0.111 RESID 63 (K): C 172.679 172.679 179.229 -6.550 RESID 63 (K): CA 55.159 55.159 58.892 -3.733 RESID 63 (K): CB 28.886 28.886 32.116 -3.230 RESID 63 (K): H 8.123 8.123 7.608 0.515 RESID 64 (H): N 114.797 114.797 118.068 -3.271 RESID 64 (H): HA 4.466 4.466 4.326 0.140 RESID 64 (H): C 173.618 173.618 176.781 -3.163 RESID 64 (H): CA 53.573 53.573 57.864 -4.291 RESID 64 (H): CB 30.461 30.461 29.881 0.580 RESID 64 (H): H 7.601 7.601 7.615 -0.014 RESID 65 (V): N 118.174 118.174 115.506 2.668 RESID 65 (V): HA 2.901 2.901 3.468 -0.567 RESID 65 (V): C 173.605 173.605 176.320 -2.715 RESID 65 (V): CA 63.760 63.760 64.030 -0.270 RESID 65 (V): CB 28.195 28.195 31.075 -2.880 RESID 65 (V): H 6.850 6.850 6.938 -0.088 RESID 66 (L): N 114.018 114.018 119.862 -5.844 RESID 66 (L): HA 4.141 4.141 4.160 -0.019 RESID 66 (L): C 175.101 175.101 177.199 -2.098 RESID 66 (L): CA 55.851 55.851 57.859 -2.008 RESID 66 (L): CB 34.775 34.775 39.556 -4.781 RESID 66 (L): H 8.703 8.703 7.213 1.490 RESID 67 (P): HA 4.439 4.439 4.253 0.186 RESID 67 (P): C 173.863 173.863 177.133 -3.270 RESID 67 (P): CA 62.646 62.646 64.826 -2.180 RESID 67 (P): CB 28.880 28.880 31.972 -3.092 RESID 68 (N): N 111.480 111.480 115.150 -3.670 RESID 68 (N): HA 5.252 5.252 4.911 0.341 RESID 68 (N): CA 48.600 48.600 52.775 -4.175 RESID 68 (N): CB 38.353 38.353 41.217 -2.864 RESID 68 (N): H 7.011 7.011 8.146 -1.135 RESID 69 (I): N 122.641 122.641 122.654 -0.013 RESID 69 (I): HA 4.544 4.544 4.453 0.091 RESID 69 (I): C 171.509 171.509 173.787 -2.278 RESID 69 (I): CA 57.205 57.205 60.160 -2.955 RESID 69 (I): CB 36.580 36.580 41.267 -4.687 RESID 69 (I): H 7.151 7.151 8.648 -1.497 RESID 70 (R): N 126.375 126.375 126.332 0.043 RESID 70 (R): HA 4.755 4.755 4.315 0.440 RESID 70 (R): C 171.802 171.802 173.863 -2.061 RESID 70 (R): CA 50.857 50.857 53.923 -3.066 RESID 70 (R): CB 30.675 30.675 35.269 -4.594 RESID 70 (R): H 8.945 8.945 8.924 0.021 RESID 71 (I): N 119.088 119.088 119.609 -0.521 RESID 71 (I): HA 4.634 4.634 4.697 -0.063 RESID 71 (I): C 172.804 172.804 175.617 -2.813 RESID 71 (I): CA 57.418 57.418 59.590 -2.172 RESID 71 (I): CB 36.346 36.346 41.347 -5.001 RESID 71 (I): H 7.580 7.580 8.479 -0.899 RESID 72 (K): N 128.132 128.132 125.392 2.740 RESID 72 (K): HA 4.207 4.207 4.391 -0.184 RESID 72 (K): C 174.871 174.871 177.255 -2.384 RESID 72 (K): CA 54.932 54.932 56.592 -1.660 RESID 72 (K): CB 29.777 29.777 31.890 -2.113 RESID 72 (K): H 8.617 8.617 8.307 0.310 RESID 73 (G): N 113.270 113.270 112.773 0.497 RESID 73 (G): C 171.071 171.071 173.903 -2.832 RESID 73 (G): CA 43.606 43.606 45.408 -1.802 RESID 73 (G): H 8.858 8.858 8.822 0.036 RESID 74 (L): N 119.818 119.818 119.946 -0.128 RESID 74 (L): HA 4.930 4.930 4.720 0.210 RESID 74 (L): C 173.034 173.034 175.134 -2.100 RESID 74 (L): CA 51.310 51.310 54.201 -2.891 RESID 74 (L): CB 42.454 42.454 46.303 -3.849 RESID 74 (L): H 7.421 7.421 7.635 -0.214 RESID 75 (S): N 119.707 119.707 117.177 2.530 RESID 75 (S): HA 4.681 4.681 4.638 0.043 RESID 75 (S): C 170.361 170.361 173.675 -3.314 RESID 75 (S): CA 55.617 55.617 57.965 -2.348 RESID 75 (S): CB 61.050 61.050 64.173 -3.123 RESID 75 (S): H 8.965 8.965 8.535 0.430 RESID 76 (F): N 118.818 118.818 120.074 -1.256 RESID 76 (F): HA 5.705 5.705 5.904 -0.199 RESID 76 (F): C 170.716 170.716 174.830 -4.114 RESID 76 (F): CA 53.118 53.118 55.406 -2.288 RESID 76 (F): CB 40.217 40.217 42.624 -2.407 RESID 76 (F): H 8.069 8.069 7.833 0.236 RESID 77 (S): N 114.348 114.348 113.871 0.477 RESID 77 (S): HA 4.735 4.735 4.861 -0.126 RESID 77 (S): CA 53.572 53.572 57.288 -3.716 RESID 77 (S): CB 63.312 63.312 65.286 -1.974 RESID 77 (S): H 8.976 8.976 8.865 0.111 RESID 78 (V): N 124.421 124.421 125.477 -1.056 RESID 78 (V): HA 4.235 4.235 4.505 -0.270 RESID 78 (V): C 173.326 173.326 175.425 -2.099 RESID 78 (V): CA 59.921 59.921 61.623 -1.702 RESID 78 (V): CB 30.004 30.004 33.005 -3.001 RESID 78 (V): H 8.941 8.941 8.644 0.297 RESID 79 (K): N 129.422 129.422 128.352 1.070 RESID 79 (K): HA 4.398 4.398 4.839 -0.441 RESID 79 (K): C 173.702 173.702 174.487 -0.785 RESID 79 (K): CA 54.028 54.028 54.430 -0.402 RESID 79 (K): CB 30.010 30.010 36.421 -6.411 RESID 79 (K): H 9.177 9.177 9.143 0.034 RESID 80 (V): N 116.181 116.181 120.049 -3.868 RESID 80 (V): HA 4.261 4.261 4.303 -0.042 RESID 80 (V): CA 58.560 58.560 60.952 -2.392 RESID 80 (V): CB 32.060 32.060 35.038 -2.978 RESID 80 (V): H 7.542 7.542 8.424 -0.882 RESID 81 (C): N 126.647 126.647 127.746 -1.099 RESID 81 (C): HA 4.683 4.683 4.774 -0.091 RESID 81 (C): C 169.797 169.797 173.849 -4.052 RESID 81 (C): CA 56.513 56.513 57.609 -1.096 RESID 81 (C): CB 25.931 25.931 29.817 -3.886 RESID 81 (C): H 8.934 8.934 8.860 0.074 RESID 82 (G): N 117.876 117.876 114.348 3.528 RESID 82 (G): C 168.878 168.878 174.553 -5.675 RESID 82 (G): CA 41.560 41.560 46.370 -4.810 RESID 82 (G): H 8.044 8.044 8.330 -0.286 RESID 83 (E): N 116.633 116.633 121.736 -5.103 RESID 83 (E): HA 3.968 3.968 4.364 -0.396 RESID 83 (E): C 175.936 175.936 177.960 -2.024 RESID 83 (E): CA 56.749 56.749 57.183 -0.434 RESID 83 (E): CB 28.196 28.196 30.104 -1.908 RESID 83 (E): H 8.286 8.286 8.620 -0.334 RESID 84 (R): N 113.342 113.342 117.558 -4.216 RESID 84 (R): HA 4.848 4.848 4.560 0.288 RESID 84 (R): C 173.430 173.430 175.992 -2.562 RESID 84 (R): CA 51.314 51.314 55.402 -4.088 RESID 84 (R): CB 29.334 29.334 31.230 -1.896 RESID 84 (R): H 8.366 8.366 8.265 0.101 RESID 85 (K): N 119.067 119.067 120.231 -1.164 RESID 85 (K): HA 5.200 5.200 4.628 0.572 RESID 85 (K): C 172.031 172.031 175.831 -3.800 RESID 85 (K): CA 52.900 52.900 56.463 -3.563 RESID 85 (K): CB 32.729 32.729 34.517 -1.788 RESID 85 (K): H 6.794 6.794 7.873 -1.079 RESID 86 (C): N 127.355 127.355 118.710 8.645 RESID 86 (C): HA 4.926 4.926 4.795 0.131 RESID 86 (C): C 168.043 168.043 172.915 -4.872 RESID 86 (C): CA 53.124 53.124 57.601 -4.477 RESID 86 (C): CB 28.422 28.422 31.319 -2.897 RESID 86 (C): H 9.257 9.257 8.626 0.631 RESID 87 (V): N 125.351 125.351 120.987 4.364 RESID 87 (V): HA 4.705 4.705 4.674 0.031 RESID 87 (V): C 171.864 171.864 174.094 -2.230 RESID 87 (V): CA 59.016 59.016 61.071 -2.055 RESID 87 (V): CB 31.144 31.144 34.470 -3.326 RESID 87 (V): H 8.627 8.627 9.142 -0.515 RESID 88 (L): N 127.342 127.342 125.714 1.628 RESID 88 (L): HA 5.324 5.324 5.624 -0.300 RESID 88 (L): C 172.992 172.992 174.906 -1.914 RESID 88 (L): CA 50.172 50.172 52.809 -2.637 RESID 88 (L): CB 42.700 42.700 46.693 -3.993 RESID 88 (L): H 9.566 9.566 9.033 0.533 RESID 89 (F): N 119.585 119.585 121.684 -2.099 RESID 89 (F): HA 5.605 5.605 5.338 0.267 RESID 89 (F): C 174.224 174.224 175.426 -1.202 RESID 89 (F): CA 53.119 53.119 56.658 -3.539 RESID 89 (F): CB 37.031 37.031 42.169 -5.138 RESID 89 (F): H 8.928 8.928 8.860 0.068 RESID 90 (I): N 118.580 118.580 117.353 1.227 RESID 90 (I): HA 5.129 5.129 5.573 -0.444 RESID 90 (I): C 170.904 170.904 174.684 -3.780 RESID 90 (I): CA 56.296 56.296 59.624 -3.328 RESID 90 (I): CB 38.617 38.617 41.514 -2.897 RESID 90 (I): H 9.351 9.351 9.214 0.137 RESID 91 (E): N 122.976 122.976 124.101 -1.125 RESID 91 (E): HA 5.160 5.160 5.150 0.010 RESID 91 (E): C 172.867 172.867 175.250 -2.383 RESID 91 (E): CA 52.217 52.217 54.888 -2.671 RESID 91 (E): CB 27.975 27.975 32.669 -4.694 RESID 91 (E): H 8.149 8.149 9.115 -0.966 RESID 92 (W): N 126.743 126.743 121.709 5.034 RESID 92 (W): HA 4.850 4.850 5.180 -0.330 RESID 92 (W): C 172.240 172.240 175.186 -2.946 RESID 92 (W): CA 53.806 53.806 56.732 -2.926 RESID 92 (W): CB 28.662 28.662 31.920 -3.258 RESID 92 (W): H 9.313 9.313 8.593 0.720 RESID 93 (E): N 126.797 126.797 121.458 5.339 RESID 93 (E): HA 3.474 3.474 4.037 -0.563 RESID 93 (E): C 172.908 172.908 175.845 -2.937 RESID 93 (E): CA 54.477 54.477 57.225 -2.748 RESID 93 (E): CB 24.124 24.124 27.871 -3.747 RESID 93 (E): H 8.797 8.797 8.943 -0.146 RESID 94 (K): N 108.122 108.122 112.915 -4.793 RESID 94 (K): HA 3.698 3.698 4.069 -0.371 RESID 94 (K): C 172.637 172.637 175.754 -3.117 RESID 94 (K): CA 55.159 55.159 57.008 -1.849 RESID 94 (K): CB 26.840 26.840 31.093 -4.253 RESID 94 (K): H 8.537 8.537 8.411 0.126 RESID 95 (K): N 120.999 120.999 117.857 3.142 RESID 95 (K): HA 4.560 4.560 4.405 0.155 RESID 95 (K): C 171.572 171.572 174.006 -2.434 RESID 95 (K): CA 51.985 51.985 54.055 -2.070 RESID 95 (K): CB 32.730 32.730 36.092 -3.362 RESID 95 (K): H 7.820 7.820 7.594 0.226 RESID 96 (T): N 115.342 115.342 112.196 3.146 RESID 96 (T): HA 5.254 5.254 5.020 0.234 RESID 96 (T): C 171.518 171.518 173.117 -1.599 RESID 96 (T): CA 58.781 58.781 60.130 -1.349 RESID 96 (T): CB 67.391 67.391 70.620 -3.229 RESID 96 (T): H 7.781 7.781 7.796 -0.015 RESID 97 (Y): N 123.430 123.430 121.957 1.473 RESID 97 (Y): HA 4.760 4.760 4.791 -0.031 RESID 97 (Y): C 170.444 170.444 174.609 -4.165 RESID 97 (Y): CA 53.354 53.354 56.791 -3.437 RESID 97 (Y): CB 39.756 39.756 42.635 -2.879 RESID 97 (Y): H 9.020 9.020 9.181 -0.161 RESID 98 (Q): N 122.635 122.635 119.345 3.290 RESID 98 (Q): HA 4.656 4.656 4.395 0.261 RESID 98 (Q): C 169.901 169.901 173.830 -3.929 RESID 98 (Q): CA 52.894 52.894 54.863 -1.969 RESID 98 (Q): CB 27.974 27.974 31.311 -3.337 RESID 98 (Q): H 8.695 8.695 9.051 -0.356 RESID 99 (L): N 130.510 130.510 124.860 5.650 RESID 99 (L): HA 4.959 4.959 5.354 -0.396 RESID 99 (L): C 169.895 169.895 174.040 -4.145 RESID 99 (L): CA 50.180 50.180 53.356 -3.176 RESID 99 (L): CB 43.146 43.146 46.815 -3.669 RESID 99 (L): H 9.206 9.206 8.932 0.274 RESID 100 (D): N 129.093 129.093 125.579 3.514 RESID 100 (D): HA 5.105 5.105 4.898 0.207 RESID 100 (D): CA 49.501 49.501 53.278 -3.777 RESID 100 (D): CB 39.994 39.994 43.596 -3.602 RESID 100 (D): H 9.060 9.060 8.774 0.286 RESID 101 (L): N 119.756 119.756 120.755 -0.999 RESID 101 (L): HA 5.192 5.192 4.966 0.226 RESID 101 (L): C 171.718 171.718 174.202 -2.484 RESID 101 (L): CA 49.501 49.501 53.134 -3.633 RESID 101 (L): CB 42.006 42.006 44.081 -2.075 RESID 101 (L): H 8.536 8.536 8.306 0.230 RESID 102 (F): N 119.803 119.803 120.834 -1.031 RESID 102 (F): HA 5.324 5.324 5.007 0.317 RESID 102 (F): CA 52.215 52.215 55.848 -3.633 RESID 102 (F): CB 39.528 39.528 41.818 -2.290 RESID 102 (F): H 8.733 8.733 8.454 0.279 RESID 103 (T): N 107.681 107.681 116.223 -8.542 RESID 103 (T): HA 5.646 5.646 5.056 0.590 RESID 103 (T): C 172.052 172.052 173.922 -1.870 RESID 103 (T): CA 55.611 55.611 60.893 -5.282 RESID 103 (T): CB 69.217 69.217 69.578 -0.361 RESID 103 (T): H 7.940 7.940 8.777 -0.837 RESID 104 (A): N 121.958 121.958 128.912 -6.954 RESID 104 (A): HA 4.573 4.573 4.951 -0.378 RESID 104 (A): C 172.992 172.992 175.159 -2.167 RESID 104 (A): CA 47.683 47.683 50.203 -2.520 RESID 104 (A): CB 20.951 20.951 22.941 -1.990 RESID 104 (A): H 8.651 8.651 9.356 -0.705 RESID 105 (L): N 120.296 120.296 119.216 1.080 RESID 105 (L): HA 4.934 4.934 5.180 -0.246 RESID 105 (L): C 172.031 172.031 178.336 -6.305 RESID 105 (L): CA 50.859 50.859 52.920 -2.061 RESID 105 (L): CB 40.201 40.201 43.395 -3.194 RESID 105 (L): H 8.351 8.351 9.046 -0.695 RESID 106 (A): N 124.152 124.152 123.382 0.770 RESID 106 (A): HA 3.827 3.827 3.990 -0.163 RESID 106 (A): C 178.338 178.338 178.252 0.086 RESID 106 (A): CA 54.032 54.032 55.236 -1.204 RESID 106 (A): CB 15.507 15.507 18.759 -3.252 RESID 106 (A): H 8.068 8.068 8.249 -0.181 RESID 107 (E): N 115.897 115.897 114.141 1.756 RESID 107 (E): HA 4.261 4.261 4.116 0.145 RESID 107 (E): C 174.892 174.892 177.172 -2.280 RESID 107 (E): CA 56.292 56.292 57.741 -1.449 RESID 107 (E): CB 26.159 26.159 29.082 -2.923 RESID 107 (E): H 9.664 9.664 8.772 0.892 RESID 108 (E): N 115.684 115.684 118.995 -3.311 RESID 108 (E): HA 4.512 4.512 4.138 0.374 RESID 108 (E): CA 52.671 52.671 56.758 -4.087 RESID 108 (E): CB 27.747 27.747 29.701 -1.954 RESID 108 (E): H 7.632 7.632 7.711 -0.079 RESID 109 (K): N 119.324 119.324 121.823 -2.499 RESID 109 (K): HA 3.843 3.843 4.087 -0.244 RESID 109 (K): C 169.839 169.839 175.901 -6.062 RESID 109 (K): CA 60.592 60.592 61.565 -0.973 RESID 109 (K): CB 28.655 28.655 30.966 -2.312 RESID 109 (K): H 7.552 7.552 7.686 -0.135 RESID 110 (P): HA 3.925 3.925 4.424 -0.499 RESID 110 (P): C 174.285 174.285 179.305 -5.020 RESID 110 (P): CA 63.998 63.998 65.832 -1.834 RESID 110 (P): CB 27.747 27.747 31.300 -3.553 RESID 111 (Y): N 114.378 114.378 119.097 -4.719 RESID 111 (Y): HA 3.830 3.830 4.294 -0.464 RESID 111 (Y): C 176.584 176.584 177.964 -1.380 RESID 111 (Y): CA 56.745 56.745 60.680 -3.935 RESID 111 (Y): CB 33.638 33.638 37.323 -3.685 RESID 111 (Y): H 6.388 6.388 8.254 -1.866 RESID 112 (A): N 124.190 124.190 122.388 1.802 RESID 112 (A): HA 3.899 3.899 4.120 -0.221 RESID 112 (A): C 176.208 176.208 179.681 -3.473 RESID 112 (A): CA 52.667 52.667 55.371 -2.704 RESID 112 (A): CB 16.420 16.420 18.469 -2.049 RESID 112 (A): H 8.620 8.620 8.876 -0.256 RESID 113 (I): N 118.663 118.663 119.119 -0.456 RESID 113 (I): HA 3.326 3.326 3.881 -0.555 RESID 113 (I): C 175.477 175.477 178.124 -2.647 RESID 113 (I): CA 64.221 64.221 63.722 0.499 RESID 113 (I): CB 35.664 35.664 36.831 -1.167 RESID 113 (I): H 8.640 8.640 8.254 0.386 RESID 114 (F): N 121.946 121.946 120.321 1.625 RESID 114 (F): HA 4.550 4.550 4.160 0.390 RESID 114 (F): C 175.372 175.372 177.657 -2.285 RESID 114 (F): CA 59.451 59.451 61.345 -1.894 RESID 114 (F): CB 37.723 37.723 38.646 -0.923 RESID 114 (F): H 7.777 7.777 8.330 -0.553 RESID 115 (H): N 118.270 118.270 119.029 -0.759 RESID 115 (H): HA 3.920 3.920 3.790 0.130 RESID 115 (H): C 174.328 174.328 176.760 -2.432 RESID 115 (H): CA 57.425 57.425 59.564 -2.139 RESID 115 (H): CB 30.010 30.010 30.077 -0.067 RESID 115 (H): H 8.276 8.276 7.971 0.305 RESID 116 (F): N 109.884 109.884 113.643 -3.759 RESID 116 (F): HA 4.440 4.440 4.506 -0.066 RESID 116 (F): C 174.850 174.850 176.458 -1.608 RESID 116 (F): CA 57.199 57.199 59.512 -2.313 RESID 116 (F): CB 34.997 34.997 38.371 -3.374 RESID 116 (F): H 8.614 8.614 8.129 0.485 RESID 117 (T): N 116.995 116.995 116.172 0.823 RESID 117 (T): HA 4.309 4.309 4.009 0.300 RESID 117 (T): CA 64.224 64.224 67.331 -3.107 RESID 117 (T): CB 65.341 65.341 69.045 -3.704 RESID 117 (T): H 7.623 7.623 7.801 -0.178 RESID 118 (G): N 106.807 106.807 105.360 1.447 RESID 118 (G): C 167.625 167.625 171.544 -3.919 RESID 118 (G): CA 41.569 41.569 44.881 -3.312 RESID 118 (G): H 6.897 6.897 7.868 -0.971 RESID 119 (P): HA 4.668 4.668 4.675 -0.007 RESID 119 (P): C 174.690 174.690 176.759 -2.069 RESID 119 (P): CA 60.373 60.373 61.989 -1.616 RESID 119 (P): CB 32.051 32.051 32.934 -0.884 RESID 120 (V): N 122.263 122.263 126.082 -3.819 RESID 120 (V): HA 3.025 3.025 3.326 -0.301 RESID 120 (V): C 174.670 174.670 177.214 -2.544 RESID 120 (V): CA 64.901 64.901 65.522 -0.620 RESID 120 (V): CB 28.422 28.422 31.674 -3.252 RESID 120 (V): H 9.418 9.418 8.593 0.825 RESID 121 (S): N 113.164 113.164 115.297 -2.133 RESID 121 (S): HA 3.815 3.815 4.105 -0.290 RESID 121 (S): CA 58.791 58.791 61.647 -2.856 RESID 121 (S): CB 58.548 58.548 62.605 -4.057 RESID 121 (S): H 8.380 8.380 8.269 0.111 RESID 122 (Y): N 124.525 124.525 121.228 3.297 RESID 122 (Y): HA 4.177 4.177 4.115 0.062 RESID 122 (Y): C 173.262 173.262 177.335 -4.073 RESID 122 (Y): CA 56.524 56.524 60.925 -4.401 RESID 122 (Y): CB 36.811 36.811 38.088 -1.277 RESID 122 (Y): H 6.441 6.441 7.719 -1.278 RESID 123 (L): N 117.017 117.017 118.404 -1.387 RESID 123 (L): HA 3.506 3.506 3.658 -0.152 RESID 123 (L): C 176.772 176.772 178.723 -1.951 RESID 123 (L): CA 54.702 54.702 57.700 -2.998 RESID 123 (L): CB 37.952 37.952 41.175 -3.223 RESID 123 (L): H 7.416 7.416 6.982 0.434 RESID 124 (I): N 117.820 117.820 116.242 1.578 RESID 124 (I): HA 3.502 3.502 3.572 -0.070 RESID 124 (I): C 175.957 175.957 177.826 -1.869 RESID 124 (I): CA 62.871 62.871 64.518 -1.647 RESID 124 (I): CB 35.225 35.225 37.282 -2.057 RESID 124 (I): H 8.440 8.440 8.199 0.241 RESID 125 (R): N 120.740 120.740 120.860 -0.120 RESID 125 (R): HA 4.103 4.103 3.991 0.112 RESID 125 (R): C 176.813 176.813 178.404 -1.591 RESID 125 (R): CA 56.973 56.973 58.577 -1.604 RESID 125 (R): CB 27.288 27.288 29.635 -2.347 RESID 125 (R): H 7.086 7.086 7.661 -0.575 RESID 126 (I): N 122.126 122.126 120.232 1.894 RESID 126 (I): HA 3.413 3.413 3.277 0.136 RESID 126 (I): C 171.718 171.718 177.665 -5.947 RESID 126 (I): CA 59.917 59.917 63.879 -3.962 RESID 126 (I): CB 33.627 33.627 37.268 -3.641 RESID 126 (I): H 7.811 7.811 7.731 0.080 RESID 127 (R): N 119.063 119.063 120.772 -1.709 RESID 127 (R): HA 3.913 3.913 3.992 -0.079 RESID 127 (R): C 177.001 177.001 178.393 -1.392 RESID 127 (R): CA 57.659 57.659 58.955 -1.296 RESID 127 (R): CB 27.521 27.521 29.532 -2.011 RESID 127 (R): H 8.807 8.807 8.533 0.274 RESID 128 (A): N 122.268 122.268 120.855 1.413 RESID 128 (A): HA 4.182 4.182 4.180 0.002 RESID 128 (A): C 177.502 177.502 179.481 -1.979 RESID 128 (A): CA 52.443 52.443 54.825 -2.382 RESID 128 (A): CB 15.059 15.059 18.040 -2.981 RESID 128 (A): H 7.987 7.987 7.865 0.121 RESID 129 (A): N 121.273 121.273 122.073 -0.800 RESID 129 (A): HA 4.265 4.265 4.067 0.198 RESID 129 (A): C 178.735 178.735 179.903 -1.168 RESID 129 (A): CA 52.226 52.226 55.053 -2.827 RESID 129 (A): CB 15.512 15.512 18.359 -2.847 RESID 129 (A): H 7.528 7.528 7.687 -0.159 RESID 130 (L): N 118.557 118.557 118.425 0.132 RESID 130 (L): HA 4.205 4.205 3.973 0.232 RESID 130 (L): C 177.106 177.106 179.570 -2.464 RESID 130 (L): CA 54.709 54.709 58.221 -3.512 RESID 130 (L): CB 38.618 38.618 41.639 -3.021 RESID 130 (L): H 8.388 8.388 8.618 -0.230 RESID 131 (K): N 121.673 121.673 120.080 1.593 RESID 131 (K): HA 4.271 4.271 4.154 0.117 RESID 131 (K): C 177.440 177.440 179.169 -1.729 RESID 131 (K): CA 56.753 56.753 59.070 -2.317 RESID 131 (K): CB 29.557 29.557 32.061 -2.504 RESID 131 (K): H 8.325 8.325 7.954 0.371 RESID 132 (K): N 117.933 117.933 117.686 0.247 RESID 132 (K): HA 4.158 4.158 4.191 -0.033 RESID 132 (K): C 174.642 174.642 178.043 -3.401 RESID 132 (K): CA 56.065 56.065 58.194 -2.130 RESID 132 (K): CB 29.557 29.557 32.239 -2.682 RESID 132 (K): H 7.342 7.342 7.750 -0.408 RESID 133 (K): N 116.405 116.405 116.697 -0.292 RESID 133 (K): HA 4.417 4.417 4.312 0.105 RESID 133 (K): C 171.781 171.781 176.542 -4.761 RESID 133 (K): CA 52.443 52.443 56.249 -3.806 RESID 133 (K): CB 30.465 30.465 32.656 -2.191 RESID 133 (K): H 7.373 7.373 7.509 -0.136 RESID 134 (N): N 112.355 112.355 115.431 -3.076 RESID 134 (N): HA 4.339 4.339 4.332 0.007 RESID 134 (N): C 171.133 171.133 172.974 -1.841 RESID 134 (N): CA 51.993 51.993 53.930 -1.937 RESID 134 (N): CB 34.091 34.091 36.848 -2.757 RESID 134 (N): H 7.969 7.969 7.911 0.058 RESID 135 (Y): N 114.995 114.995 117.974 -2.979 RESID 135 (Y): HA 5.705 5.705 5.448 0.257 RESID 135 (Y): C 173.556 173.556 174.310 -0.754 RESID 135 (Y): CA 53.351 53.351 56.856 -3.505 RESID 135 (Y): CB 39.756 39.756 43.404 -3.648 RESID 135 (Y): H 7.748 7.748 8.446 -0.698 RESID 136 (K): N 121.899 121.899 122.629 -0.730 RESID 136 (K): HA 4.636 4.636 4.842 -0.206 RESID 136 (K): C 170.632 170.632 174.875 -4.243 RESID 136 (K): CA 52.452 52.452 54.880 -2.428 RESID 136 (K): CB 33.182 33.182 35.507 -2.325 RESID 136 (K): H 9.319 9.319 8.794 0.525 RESID 137 (L): N 126.698 126.698 126.863 -0.165 RESID 137 (L): HA 5.372 5.372 4.755 0.617 RESID 137 (L): C 172.679 172.679 175.954 -3.275 RESID 137 (L): CA 50.631 50.631 54.358 -3.727 RESID 137 (L): CB 44.069 44.069 43.873 0.196 RESID 137 (L): H 8.856 8.856 8.701 0.155 RESID 138 (N): N 125.299 125.299 122.118 3.181 RESID 138 (N): HA 4.750 4.750 5.017 -0.267 RESID 138 (N): C 172.198 172.198 174.539 -2.341 RESID 138 (N): CA 49.727 49.727 52.831 -3.104 RESID 138 (N): CB 35.446 35.446 42.140 -6.694 RESID 138 (N): H 8.856 8.856 8.866 -0.010 RESID 139 (Q): N 116.462 116.462 120.067 -3.605 RESID 139 (Q): HA 3.538 3.538 4.101 -0.563 RESID 139 (Q): C 171.363 171.363 175.574 -4.211 RESID 139 (Q): CA 54.480 54.480 58.333 -3.853 RESID 139 (Q): CB 23.668 23.668 28.604 -4.936 RESID 139 (Q): H 9.317 9.317 8.856 0.461 RESID 140 (Y): N 120.138 120.138 111.790 8.348 RESID 140 (Y): HA 4.507 4.507 4.469 0.038 RESID 140 (Y): CA 54.480 54.480 57.853 -3.373 RESID 140 (Y): CB 35.452 35.452 39.253 -3.801 RESID 140 (Y): H 8.590 8.590 7.616 0.974 RESID 141 (G): N 105.529 105.529 104.145 1.384 RESID 141 (G): C 165.370 165.370 172.002 -6.632 RESID 141 (G): CA 41.566 41.566 44.978 -3.413 RESID 141 (G): H 7.236 7.236 7.501 -0.265 RESID 142 (L): N 119.237 119.237 119.525 -0.288 RESID 142 (L): HA 4.947 4.947 5.323 -0.376 RESID 142 (L): C 169.860 169.860 175.590 -5.730 RESID 142 (L): CA 50.180 50.180 53.457 -3.277 RESID 142 (L): CB 42.700 42.700 45.663 -2.962 RESID 142 (L): H 7.516 7.516 8.618 -1.102 RESID 143 (F): N 122.506 122.506 119.675 2.831 RESID 143 (F): HA 5.096 5.096 5.157 -0.061 RESID 143 (F): C 172.470 172.470 174.535 -2.065 RESID 143 (F): CA 53.571 53.571 56.675 -3.103 RESID 143 (F): CB 40.430 40.430 41.261 -0.832 RESID 143 (F): H 9.403 9.403 9.181 0.222 RESID 144 (K): N 122.899 122.899 124.950 -2.051 RESID 144 (K): HA 4.683 4.683 4.254 0.429 RESID 144 (K): C 174.224 174.224 176.935 -2.711 RESID 144 (K): CA 52.670 52.670 53.945 -1.275 RESID 144 (K): CB 31.598 31.598 32.678 -1.080 RESID 144 (K): H 8.931 8.931 9.056 -0.125 RESID 145 (N): N 126.562 126.562 126.965 -0.403 RESID 145 (N): HA 4.250 4.250 4.301 -0.051 RESID 145 (N): CA 53.223 53.223 54.231 -1.008 RESID 145 (N): CB 34.577 34.577 37.744 -3.167 RESID 145 (N): H 9.225 9.225 8.667 0.558 RESID 146 (Q): N 112.109 112.109 110.026 2.083 RESID 146 (Q): HA 3.990 3.990 3.966 0.024 RESID 146 (Q): CA 54.316 54.316 57.651 -3.335 RESID 146 (Q): CB 25.019 25.019 27.500 -2.481 RESID 146 (Q): H 8.869 8.869 8.758 0.111 RESID 147 (T): N 116.974 116.974 116.958 0.016 RESID 147 (T): HA 4.560 4.560 4.454 0.106 RESID 147 (T): C 170.444 170.444 173.414 -2.970 RESID 147 (T): CA 59.235 59.235 62.519 -3.284 RESID 147 (T): CB 68.081 68.081 69.588 -1.506 RESID 147 (T): H 8.018 8.018 7.799 0.219 RESID 148 (L): N 130.060 130.060 130.271 -0.211 RESID 148 (L): HA 3.652 3.652 4.500 -0.848 RESID 148 (L): C 173.952 173.952 175.812 -1.860 RESID 148 (L): CA 53.120 53.120 55.086 -1.966 RESID 148 (L): CB 39.982 39.982 42.803 -2.821 RESID 148 (L): H 8.717 8.717 8.787 -0.070 RESID 149 (V): N 130.244 130.244 127.787 2.457 RESID 149 (V): HA 4.222 4.222 4.559 -0.337 RESID 149 (V): C 172.094 172.094 174.003 -1.909 RESID 149 (V): CA 56.970 56.970 58.826 -1.856 RESID 149 (V): CB 29.780 29.780 34.930 -5.150 RESID 149 (V): H 9.015 9.015 8.990 0.025 RESID 150 (P): HA 4.534 4.534 4.428 0.106 RESID 150 (P): C 173.323 173.323 175.915 -2.592 RESID 150 (P): CA 59.697 59.697 62.391 -2.694 RESID 150 (P): CB 27.064 27.064 32.334 -5.270 RESID 151 (L): N 123.695 123.695 115.750 7.945 RESID 151 (L): HA 4.395 4.395 4.705 -0.310 RESID 151 (L): C 174.892 174.892 176.738 -1.846 RESID 151 (L): CA 51.545 51.545 53.354 -1.809 RESID 151 (L): CB 42.476 42.476 41.963 0.513 RESID 151 (L): H 7.941 7.941 8.319 -0.378 RESID 152 (K): N 126.881 126.881 122.439 4.442 RESID 152 (K): HA 4.505 4.505 4.457 0.048 RESID 152 (K): C 172.261 172.261 175.324 -3.063 RESID 152 (K): CA 52.335 52.335 56.207 -3.872 RESID 152 (K): CB 27.594 27.594 32.277 -4.683 RESID 152 (K): H 9.306 9.306 8.794 0.512 RESID 153 (I): N 114.198 114.198 116.015 -1.817 RESID 153 (I): HA 4.584 4.584 4.444 0.140 RESID 153 (I): C 173.075 173.075 173.795 -0.720 RESID 153 (I): CA 56.304 56.304 59.230 -2.926 RESID 153 (I): CB 39.979 39.979 40.822 -0.842 RESID 153 (I): H 7.154 7.154 7.563 -0.409 RESID 154 (T): N 111.055 111.055 112.749 -1.694 RESID 154 (T): HA 4.539 4.539 4.601 -0.062 RESID 154 (T): CA 59.704 59.704 62.060 -2.356 RESID 154 (T): CB 68.529 68.529 69.952 -1.423 RESID 154 (T): H 9.370 9.370 8.371 0.999 RESID 155 (T): N 111.163 111.163 116.018 -4.855 RESID 155 (T): HA 4.899 4.899 4.569 0.330 RESID 155 (T): C 172.081 172.081 175.048 -2.967 RESID 155 (T): CA 56.519 56.519 60.574 -4.055 RESID 155 (T): CB 70.667 70.667 70.916 -0.249 RESID 155 (T): H 7.692 7.692 7.648 0.044 RESID 156 (E): N 123.371 123.371 124.113 -0.742 RESID 156 (E): HA 3.758 3.758 3.840 -0.082 RESID 156 (E): CA 56.758 56.758 60.805 -4.047 RESID 156 (E): CB 26.873 26.873 28.904 -2.031 RESID 156 (E): H 9.411 9.411 8.963 0.448 RESID 157 (K): N 119.344 119.344 119.048 0.296 RESID 157 (K): HA 3.791 3.791 3.838 -0.047 RESID 157 (K): C 175.957 175.957 179.063 -3.106 RESID 157 (K): CA 57.879 57.879 59.151 -1.272 RESID 157 (K): CB 29.768 29.768 31.732 -1.964 RESID 157 (K): H 8.238 8.238 8.118 0.120 RESID 158 (E): N 117.820 117.820 119.307 -1.487 RESID 158 (E): HA 3.849 3.849 4.121 -0.272 RESID 158 (E): C 176.131 176.131 178.851 -2.720 RESID 158 (E): CA 56.296 56.296 58.970 -2.674 RESID 158 (E): CB 27.519 27.519 28.873 -1.354 RESID 158 (E): H 7.581 7.581 8.167 -0.586 RESID 159 (L): N 120.044 120.044 121.362 -1.318 RESID 159 (L): HA 3.637 3.637 3.976 -0.339 RESID 159 (L): C 173.681 173.681 178.482 -4.801 RESID 159 (L): CA 55.843 55.843 58.281 -2.438 RESID 159 (L): CB 38.381 38.381 41.765 -3.384 RESID 159 (L): H 7.576 7.576 8.059 -0.483 RESID 160 (I): N 117.708 117.708 116.561 1.147 RESID 160 (I): HA 3.182 3.182 3.483 -0.301 RESID 160 (I): C 174.328 174.328 177.781 -3.453 RESID 160 (I): CA 62.868 62.868 65.154 -2.286 RESID 160 (I): CB 35.893 35.893 37.169 -1.276 RESID 160 (I): H 7.823 7.823 8.380 -0.557 RESID 161 (K): N 117.822 117.822 120.580 -2.758 RESID 161 (K): HA 4.214 4.214 3.988 0.226 RESID 161 (K): C 178.212 178.212 179.025 -0.813 RESID 161 (K): CA 56.516 56.516 59.453 -2.937 RESID 161 (K): CB 29.333 29.333 32.276 -2.943 RESID 161 (K): H 7.435 7.435 8.316 -0.881 RESID 162 (E): N 121.391 121.391 119.501 1.890 RESID 162 (E): HA 3.960 3.960 4.001 -0.041 RESID 162 (E): C 175.978 175.978 177.832 -1.854 RESID 162 (E): CA 55.832 55.832 58.611 -2.779 RESID 162 (E): CB 26.156 26.156 29.328 -3.172 RESID 162 (E): H 8.255 8.255 7.847 0.408 RESID 163 (L): N 116.062 116.062 115.983 0.079 RESID 163 (L): HA 3.949 3.949 3.900 0.049 RESID 163 (L): CA 52.671 52.671 55.354 -2.683 RESID 163 (L): CB 39.530 39.530 42.486 -2.956 RESID 163 (L): H 7.833 7.833 7.741 0.092 RESID 164 (G): N 104.226 104.226 104.838 -0.612 RESID 164 (G): C 171.697 171.697 173.941 -2.244 RESID 164 (G): CA 42.242 42.242 44.543 -2.301 RESID 164 (G): H 7.620 7.620 7.610 0.010 RESID 165 (F): N 118.516 118.516 117.980 0.536 RESID 165 (F): HA 4.862 4.862 4.931 -0.069 RESID 165 (F): C 171.843 171.843 174.516 -2.673 RESID 165 (F): CA 53.361 53.361 56.237 -2.876 RESID 165 (F): CB 38.621 38.621 41.307 -2.686 RESID 165 (F): H 7.333 7.333 8.207 -0.874 RESID 166 (T): N 116.657 116.657 114.666 1.991 RESID 166 (T): HA 4.138 4.138 4.552 -0.414 RESID 166 (T): C 171.739 171.739 173.287 -1.548 RESID 166 (T): CA 60.154 60.154 60.703 -0.549 RESID 166 (T): CB 67.148 67.148 70.846 -3.698 RESID 166 (T): H 8.514 8.514 8.777 -0.264 RESID 167 (Y): N 127.611 127.611 126.320 1.291 RESID 167 (Y): HA 4.040 4.040 4.652 -0.612 RESID 167 (Y): CA 58.110 58.110 58.314 -0.204 RESID 167 (Y): CB 35.312 35.312 39.126 -3.814 RESID 167 (Y): H 8.995 8.995 8.646 0.349 RESID 168 (R): N 126.847 126.847 125.372 1.475 RESID 168 (R): HA 4.472 4.472 4.426 0.046 RESID 168 (R): C 172.971 172.971 174.822 -1.851 RESID 168 (R): CA 49.948 49.948 53.465 -3.518 RESID 168 (R): CB 30.236 30.236 32.460 -2.224 RESID 168 (R): H 7.205 7.205 8.382 -1.177 RESID 169 (I): N 120.147 120.147 119.299 0.848 RESID 169 (I): HA 4.126 4.126 4.346 -0.220 RESID 169 (I): C 172.031 172.031 175.995 -3.964 RESID 169 (I): CA 58.334 58.334 57.555 0.779 RESID 169 (I): CB 32.957 32.957 38.341 -5.384 RESID 169 (I): H 8.351 8.351 8.118 0.233 RESID 170 (P): HA 3.361 3.361 4.122 -0.761 RESID 170 (P): C 174.623 174.623 178.466 -3.843 RESID 170 (P): CA 64.454 64.454 65.055 -0.601 RESID 170 (P): CB 29.329 29.329 31.497 -2.168 RESID 171 (K): N 113.088 113.088 118.075 -4.987 RESID 171 (K): HA 4.295 4.295 4.077 0.218 RESID 171 (K): C 173.347 173.347 177.667 -4.320 RESID 171 (K): CA 55.167 55.167 58.757 -3.590 RESID 171 (K): CB 30.010 30.010 31.619 -1.609 RESID 171 (K): H 8.334 8.334 8.285 0.049 RESID 172 (K): N 116.602 116.602 117.221 -0.619 RESID 172 (K): HA 4.320 4.320 4.348 -0.028 RESID 172 (K): C 172.867 172.867 175.458 -2.591 RESID 172 (K): CA 51.763 51.763 54.632 -2.869 RESID 172 (K): CB 30.010 30.010 32.991 -2.981 RESID 172 (K): H 7.806 7.806 7.393 0.413 RESID 173 (R): N 121.494 121.494 119.217 2.277 RESID 173 (R): HA 3.404 3.404 3.816 -0.412 RESID 173 (R): C 170.089 170.089 174.639 -4.550 RESID 173 (R): CA 54.713 54.713 56.902 -2.189 RESID 173 (R): CB 26.837 26.837 29.032 -2.195 RESID 173 (R): H 6.852 6.852 7.520 -0.668 N HA C CA CB H RESID 3 (T): 1.172 -0.025 -2.769 -1.484 -2.805 0.411 RESID 4 (L): -2.122 -0.071 -2.197 -2.530 -4.143 -0.549 RESID 5 (I): -2.048 0.006 -1.642 -2.960 -2.568 -0.234 RESID 6 (Q): 2.083 0.017 -2.768 -3.355 -1.916 -0.115 RESID 7 (G): -0.580 ----- -4.117 -2.485 ----- -0.152 RESID 8 (K): -2.200 -0.303 -1.787 -1.212 -2.488 0.591 RESID 9 (K): 0.531 -0.080 -1.979 -2.659 -2.808 -0.193 RESID 10 (I): 3.649 -0.927 -2.891 -2.158 -3.354 -0.607 RESID 11 (V): -1.568 -0.397 -3.536 -1.032 -2.314 -0.284 RESID 12 (N): -2.681 0.033 ----- -3.104 -2.855 -0.117 RESID 13 (H): 0.083 -0.196 -3.402 -3.019 -0.587 -0.187 RESID 14 (L): -4.273 -0.214 -1.953 -3.468 -2.225 -0.088 RESID 15 (R): -1.881 -0.266 -5.512 -1.059 -3.253 -0.298 RESID 16 (S): -5.139 0.522 -1.860 -6.023 -1.135 -0.947 RESID 17 (R): 3.750 -0.103 0.893 -0.940 -0.864 0.355 RESID 18 (L): 1.006 0.414 -1.554 -1.812 -3.101 1.397 RESID 19 (A): 0.398 0.044 -4.049 -3.139 -0.601 0.035 RESID 20 (F): -5.506 0.461 -3.581 -1.895 -2.365 -0.265 RESID 21 (E): 1.264 -0.116 -2.406 -1.919 -4.816 -1.103 RESID 22 (Y): -0.777 -0.139 -2.982 -3.335 -2.870 -0.319 RESID 23 (N): 0.328 -0.099 -2.443 -3.167 -2.971 -0.354 RESID 24 (G): 0.172 ----- -3.223 -2.311 ----- 0.005 RESID 25 (Q): -0.857 -0.023 -4.025 -3.065 -1.014 -0.388 RESID 26 (L): -0.869 -0.139 -3.347 -2.927 -3.446 -0.185 RESID 27 (I): 5.028 -0.313 -1.903 -1.602 -3.781 -0.040 RESID 28 (K): -2.064 -0.309 -1.586 -1.554 -2.700 -0.225 RESID 29 (I): 5.845 -0.358 -0.796 -2.379 -4.392 -0.587 RESID 30 (L): 4.231 -0.956 ----- -0.406 -6.045 0.821 RESID 31 (S): 1.411 -0.216 ----- -1.804 -3.128 -0.245 RESID 32 (K): -3.953 0.088 -3.505 -3.319 -3.694 -0.185 RESID 33 (N): 3.484 0.096 -1.050 -4.194 -4.327 0.138 RESID 34 (I): -1.193 -0.080 -1.691 -2.518 -3.227 -0.210 RESID 35 (V): 1.407 -0.026 -2.041 -2.299 -1.622 0.410 RESID 36 (A): -1.263 0.001 -2.840 -1.622 -2.871 0.217 RESID 37 (V): -3.988 0.066 -2.082 -3.153 -4.149 -0.304 RESID 38 (G): -2.266 ----- -2.457 -1.967 ----- 0.174 RESID 39 (S): -2.013 0.104 ----- -3.653 -3.093 -0.438 RESID 40 (L): 1.643 0.001 -0.089 -0.950 -1.491 0.302 RESID 41 (R): 3.081 -0.188 -3.585 -1.954 -3.428 -0.691 RESID 42 (R): -5.343 -0.578 -5.374 -2.158 -3.256 -0.658 RESID 43 (E): -1.738 -0.345 -1.693 -2.951 -3.674 -0.091 RESID 44 (E): 0.497 -0.335 -4.892 -0.280 -4.854 -0.765 RESID 45 (K): -5.258 -0.299 -1.571 -1.735 -2.581 -0.638 RESID 46 (M): -1.069 0.143 -2.755 -5.022 -4.325 0.210 RESID 47 (L): 1.501 -0.181 -3.934 -3.962 -3.063 0.483 RESID 48 (N): 4.045 0.034 -2.681 -2.178 -3.870 1.287 RESID 49 (D): 4.000 -0.704 ----- -3.397 -4.010 0.069 RESID 50 (V): -4.700 -0.257 -3.825 -0.800 -3.121 -0.550 RESID 51 (D): -3.637 0.155 ----- -2.869 -3.514 0.315 RESID 52 (L): 2.308 -0.031 -4.755 -3.164 -1.102 0.643 RESID 53 (L): -0.137 0.116 ----- -4.108 -0.207 0.148 RESID 54 (I): 1.273 0.333 -2.785 -4.210 -1.269 0.010 RESID 55 (I): -2.535 0.065 -2.035 -5.140 -5.348 0.240 RESID 56 (V): 2.689 -0.142 ----- -1.916 -2.491 0.322 RESID 57 (P): ----- -0.076 -2.322 -1.400 -2.298 ----- RESID 58 (E): -3.737 0.262 -2.790 -3.146 -2.500 -1.017 RESID 59 (K): 0.243 -0.093 -1.757 -2.435 -2.945 0.086 RESID 60 (K): -2.741 0.286 -3.760 -3.018 -2.708 0.970 RESID 61 (L): -2.683 0.712 -3.439 -4.594 -1.829 -0.365 RESID 62 (L): -0.361 -0.077 ----- -1.351 -2.788 -0.290 RESID 63 (K): -3.651 -0.111 -6.550 -3.733 -3.230 0.515 RESID 64 (H): -3.271 0.140 -3.163 -4.291 0.580 -0.014 RESID 65 (V): 2.668 -0.567 -2.715 -0.270 -2.880 -0.088 RESID 66 (L): -5.844 -0.019 -2.098 -2.008 -4.781 1.490 RESID 67 (P): ----- 0.186 -3.270 -2.180 -3.092 ----- RESID 68 (N): -3.670 0.341 ----- -4.175 -2.864 -1.135 RESID 69 (I): -0.013 0.091 -2.278 -2.955 -4.687 -1.497 RESID 70 (R): 0.043 0.440 -2.061 -3.066 -4.594 0.021 RESID 71 (I): -0.521 -0.063 -2.813 -2.172 -5.001 -0.899 RESID 72 (K): 2.740 -0.184 -2.384 -1.660 -2.113 0.310 RESID 73 (G): 0.497 ----- -2.832 -1.802 ----- 0.036 RESID 74 (L): -0.128 0.210 -2.100 -2.891 -3.849 -0.214 RESID 75 (S): 2.530 0.043 -3.314 -2.348 -3.123 0.430 RESID 76 (F): -1.256 -0.199 -4.114 -2.288 -2.407 0.236 RESID 77 (S): 0.477 -0.126 ----- -3.716 -1.974 0.111 RESID 78 (V): -1.056 -0.270 -2.099 -1.702 -3.001 0.297 RESID 79 (K): 1.070 -0.441 -0.785 -0.402 -6.411 0.034 RESID 80 (V): -3.868 -0.042 ----- -2.392 -2.978 -0.882 RESID 81 (C): -1.099 -0.091 -4.052 -1.096 -3.886 0.074 RESID 82 (G): 3.528 ----- -5.675 -4.810 ----- -0.286 RESID 83 (E): -5.103 -0.396 -2.024 -0.434 -1.908 -0.334 RESID 84 (R): -4.216 0.288 -2.562 -4.088 -1.896 0.101 RESID 85 (K): -1.164 0.572 -3.800 -3.563 -1.788 -1.079 RESID 86 (C): 8.645 0.131 -4.872 -4.477 -2.897 0.631 RESID 87 (V): 4.364 0.031 -2.230 -2.055 -3.326 -0.515 RESID 88 (L): 1.628 -0.300 -1.914 -2.637 -3.993 0.533 RESID 89 (F): -2.099 0.267 -1.202 -3.539 -5.138 0.068 RESID 90 (I): 1.227 -0.444 -3.780 -3.328 -2.897 0.137 RESID 91 (E): -1.125 0.010 -2.383 -2.671 -4.694 -0.966 RESID 92 (W): 5.034 -0.330 -2.946 -2.926 -3.258 0.720 RESID 93 (E): 5.339 -0.563 -2.937 -2.748 -3.747 -0.146 RESID 94 (K): -4.793 -0.371 -3.117 -1.849 -4.253 0.126 RESID 95 (K): 3.142 0.155 -2.434 -2.070 -3.362 0.226 RESID 96 (T): 3.146 0.234 -1.599 -1.349 -3.229 -0.015 RESID 97 (Y): 1.473 -0.031 -4.165 -3.437 -2.879 -0.161 RESID 98 (Q): 3.290 0.261 -3.929 -1.969 -3.337 -0.356 RESID 99 (L): 5.650 -0.396 -4.145 -3.176 -3.669 0.274 RESID 100 (D): 3.514 0.207 ----- -3.777 -3.602 0.286 RESID 101 (L): -0.999 0.226 -2.484 -3.633 -2.075 0.230 RESID 102 (F): -1.031 0.317 ----- -3.633 -2.290 0.279 RESID 103 (T): -8.542 0.590 -1.870 -5.282 -0.361 -0.837 RESID 104 (A): -6.954 -0.378 -2.167 -2.520 -1.990 -0.705 RESID 105 (L): 1.080 -0.246 -6.305 -2.061 -3.194 -0.695 RESID 106 (A): 0.770 -0.163 0.086 -1.204 -3.252 -0.181 RESID 107 (E): 1.756 0.145 -2.280 -1.449 -2.923 0.892 RESID 108 (E): -3.311 0.374 ----- -4.087 -1.954 -0.079 RESID 109 (K): -2.499 -0.244 -6.062 -0.973 -2.312 -0.135 RESID 110 (P): ----- -0.499 -5.020 -1.834 -3.553 ----- RESID 111 (Y): -4.719 -0.464 -1.380 -3.935 -3.685 -1.866 RESID 112 (A): 1.802 -0.221 -3.473 -2.704 -2.049 -0.256 RESID 113 (I): -0.456 -0.555 -2.647 0.499 -1.167 0.386 RESID 114 (F): 1.625 0.390 -2.285 -1.894 -0.923 -0.553 RESID 115 (H): -0.759 0.130 -2.432 -2.139 -0.067 0.305 RESID 116 (F): -3.759 -0.066 -1.608 -2.313 -3.374 0.485 RESID 117 (T): 0.823 0.300 ----- -3.107 -3.704 -0.178 RESID 118 (G): 1.447 ----- -3.919 -3.312 ----- -0.971 RESID 119 (P): ----- -0.007 -2.069 -1.616 -0.884 ----- RESID 120 (V): -3.819 -0.301 -2.544 -0.620 -3.252 0.825 RESID 121 (S): -2.133 -0.290 ----- -2.856 -4.057 0.111 RESID 122 (Y): 3.297 0.062 -4.073 -4.401 -1.277 -1.278 RESID 123 (L): -1.387 -0.152 -1.951 -2.998 -3.223 0.434 RESID 124 (I): 1.578 -0.070 -1.869 -1.647 -2.057 0.241 RESID 125 (R): -0.120 0.112 -1.591 -1.604 -2.347 -0.575 RESID 126 (I): 1.894 0.136 -5.947 -3.962 -3.641 0.080 RESID 127 (R): -1.709 -0.079 -1.392 -1.296 -2.011 0.274 RESID 128 (A): 1.413 0.002 -1.979 -2.382 -2.981 0.121 RESID 129 (A): -0.800 0.198 -1.168 -2.827 -2.847 -0.159 RESID 130 (L): 0.132 0.232 -2.464 -3.512 -3.021 -0.230 RESID 131 (K): 1.593 0.117 -1.729 -2.317 -2.504 0.371 RESID 132 (K): 0.247 -0.033 -3.401 -2.130 -2.682 -0.408 RESID 133 (K): -0.292 0.105 -4.761 -3.806 -2.191 -0.136 RESID 134 (N): -3.076 0.007 -1.841 -1.937 -2.757 0.058 RESID 135 (Y): -2.979 0.257 -0.754 -3.505 -3.648 -0.698 RESID 136 (K): -0.730 -0.206 -4.243 -2.428 -2.325 0.525 RESID 137 (L): -0.165 0.617 -3.275 -3.727 0.196 0.155 RESID 138 (N): 3.181 -0.267 -2.341 -3.104 -6.694 -0.010 RESID 139 (Q): -3.605 -0.563 -4.211 -3.853 -4.936 0.461 RESID 140 (Y): 8.348 0.038 ----- -3.373 -3.801 0.974 RESID 141 (G): 1.384 ----- -6.632 -3.413 ----- -0.265 RESID 142 (L): -0.288 -0.376 -5.730 -3.277 -2.962 -1.102 RESID 143 (F): 2.831 -0.061 -2.065 -3.103 -0.832 0.222 RESID 144 (K): -2.051 0.429 -2.711 -1.275 -1.080 -0.125 RESID 145 (N): -0.403 -0.051 ----- -1.008 -3.167 0.558 RESID 146 (Q): 2.083 0.024 ----- -3.335 -2.481 0.111 RESID 147 (T): 0.016 0.106 -2.970 -3.284 -1.506 0.219 RESID 148 (L): -0.211 -0.848 -1.860 -1.966 -2.821 -0.070 RESID 149 (V): 2.457 -0.337 -1.909 -1.856 -5.150 0.025 RESID 150 (P): ----- 0.106 -2.592 -2.694 -5.270 ----- RESID 151 (L): 7.945 -0.310 -1.846 -1.809 0.513 -0.378 RESID 152 (K): 4.442 0.048 -3.063 -3.872 -4.683 0.512 RESID 153 (I): -1.817 0.140 -0.720 -2.926 -0.842 -0.409 RESID 154 (T): -1.694 -0.062 ----- -2.356 -1.423 0.999 RESID 155 (T): -4.855 0.330 -2.967 -4.055 -0.249 0.044 RESID 156 (E): -0.742 -0.082 ----- -4.047 -2.031 0.448 RESID 157 (K): 0.296 -0.047 -3.106 -1.272 -1.964 0.120 RESID 158 (E): -1.487 -0.272 -2.720 -2.674 -1.354 -0.586 RESID 159 (L): -1.318 -0.339 -4.801 -2.438 -3.384 -0.483 RESID 160 (I): 1.147 -0.301 -3.453 -2.286 -1.276 -0.557 RESID 161 (K): -2.758 0.226 -0.813 -2.937 -2.943 -0.881 RESID 162 (E): 1.890 -0.041 -1.854 -2.779 -3.172 0.408 RESID 163 (L): 0.079 0.049 ----- -2.683 -2.956 0.092 RESID 164 (G): -0.612 ----- -2.244 -2.301 ----- 0.010 RESID 165 (F): 0.536 -0.069 -2.673 -2.876 -2.686 -0.874 RESID 166 (T): 1.991 -0.414 -1.548 -0.549 -3.698 -0.264 RESID 167 (Y): 1.291 -0.612 ----- -0.204 -3.814 0.349 RESID 168 (R): 1.475 0.046 -1.851 -3.518 -2.224 -1.177 RESID 169 (I): 0.848 -0.220 -3.964 0.779 -5.384 0.233 RESID 170 (P): ----- -0.761 -3.843 -0.601 -2.168 ----- RESID 171 (K): -4.987 0.218 -4.320 -3.590 -1.609 0.049 RESID 172 (K): -0.619 -0.028 -2.591 -2.869 -2.981 0.413 RESID 173 (R): 2.277 -0.412 -4.550 -2.189 -2.195 -0.668 DATA CS_STAT_INFO N RMS: 2.992 ppm Count: 166 Average Difference: 0.086 +/- 3.000 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 180 Average Difference: 0.071 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 3.133 ppm Count: 148 Average Difference: 2.840 +/- 1.328 ppm DATA CS_STAT_INFO CA RMS: 2.810 ppm Count: 172 Average Difference: 2.565 +/- 1.151 ppm DATA CS_STAT_INFO CB RMS: 3.133 ppm Count: 164 Average Difference: 2.852 +/- 1.301 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 166 Average Difference: 0.066 +/- 0.546 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.190 121.190 116.966 4.224 RESID 2 (L): HA 4.872 4.872 5.191 -0.319 RESID 2 (L): C 171.175 171.175 175.489 -4.314 RESID 2 (L): CA 51.936 51.936 54.234 -2.298 RESID 2 (L): CB 40.888 40.888 44.872 -3.984 RESID 2 (L): H 9.067 9.067 8.715 0.352 RESID 3 (T): N 112.138 112.138 110.991 1.147 RESID 3 (T): HA 4.942 4.942 4.937 0.005 RESID 3 (T): C 172.982 172.982 175.521 -2.539 RESID 3 (T): CA 58.402 58.402 60.209 -1.807 RESID 3 (T): CB 68.621 68.621 70.603 -1.982 RESID 3 (T): H 8.542 8.542 8.199 0.343 RESID 4 (L): N 121.822 121.822 123.500 -1.678 RESID 4 (L): HA 3.981 3.981 4.044 -0.063 RESID 4 (L): C 175.540 175.540 177.958 -2.418 RESID 4 (L): CA 55.906 55.906 58.534 -2.628 RESID 4 (L): CB 37.757 37.757 41.961 -4.204 RESID 4 (L): H 7.674 7.674 8.264 -0.590 RESID 5 (I): N 114.871 114.871 115.632 -0.761 RESID 5 (I): HA 3.699 3.699 3.701 -0.002 RESID 5 (I): C 175.606 175.606 177.683 -2.077 RESID 5 (I): CA 61.459 61.459 64.534 -3.075 RESID 5 (I): CB 35.073 35.073 37.014 -1.941 RESID 5 (I): H 7.698 7.698 8.055 -0.357 RESID 6 (Q): N 121.263 121.263 120.250 1.013 RESID 6 (Q): HA 4.026 4.026 3.996 0.030 RESID 6 (Q): C 175.895 175.895 178.470 -2.575 RESID 6 (Q): CA 56.026 56.026 58.593 -2.567 RESID 6 (Q): CB 26.426 26.426 27.664 -1.238 RESID 6 (Q): H 7.724 7.724 8.052 -0.328 RESID 7 (G): N 106.718 106.718 108.217 -1.499 RESID 7 (G): C 172.052 172.052 176.124 -4.072 RESID 7 (G): CA 44.696 44.696 47.301 -2.605 RESID 7 (G): H 8.613 8.613 8.640 -0.027 RESID 8 (K): N 120.263 120.263 122.232 -1.969 RESID 8 (K): HA 3.764 3.764 4.088 -0.324 RESID 8 (K): C 176.772 176.772 178.390 -1.618 RESID 8 (K): CA 57.835 57.835 58.723 -0.888 RESID 8 (K): CB 29.780 29.780 32.116 -2.336 RESID 8 (K): H 8.402 8.402 7.846 0.556 RESID 9 (K): N 120.310 120.310 120.362 -0.052 RESID 9 (K): HA 4.004 4.004 4.021 -0.017 RESID 9 (K): C 177.064 177.064 178.768 -1.704 RESID 9 (K): CA 57.266 57.266 59.729 -2.463 RESID 9 (K): CB 29.788 29.788 32.331 -2.543 RESID 9 (K): H 7.853 7.853 7.769 0.084 RESID 10 (I): N 121.456 121.456 117.399 4.057 RESID 10 (I): HA 2.761 2.761 3.730 -0.969 RESID 10 (I): C 175.080 175.080 177.842 -2.762 RESID 10 (I): CA 62.706 62.706 64.914 -2.208 RESID 10 (I): CB 34.328 34.328 37.635 -3.307 RESID 10 (I): H 7.932 7.932 8.467 -0.535 RESID 11 (V): N 119.577 119.577 121.744 -2.167 RESID 11 (V): HA 3.172 3.172 3.524 -0.352 RESID 11 (V): C 174.412 174.412 177.734 -3.322 RESID 11 (V): CA 65.427 65.427 67.655 -2.228 RESID 11 (V): CB 28.364 28.364 31.300 -2.936 RESID 11 (V): H 8.082 8.082 8.491 -0.409 RESID 12 (N): N 115.867 115.867 117.663 -1.796 RESID 12 (N): HA 4.289 4.289 4.342 -0.053 RESID 12 (N): CA 53.756 53.756 56.509 -2.753 RESID 12 (N): CB 35.670 35.670 38.371 -2.701 RESID 12 (N): H 7.879 7.879 8.215 -0.336 RESID 13 (H): N 119.426 119.426 118.837 0.589 RESID 13 (H): HA 4.228 4.228 4.249 -0.021 RESID 13 (H): C 175.080 175.080 178.484 -3.404 RESID 13 (H): CA 56.816 56.816 58.957 -2.141 RESID 13 (H): CB 29.333 29.333 30.019 -0.686 RESID 13 (H): H 7.838 7.838 8.439 -0.601 RESID 14 (L): N 115.777 115.777 120.077 -4.300 RESID 14 (L): HA 3.794 3.794 4.010 -0.216 RESID 14 (L): C 176.396 176.396 179.335 -2.939 RESID 14 (L): CA 54.433 54.433 58.111 -3.679 RESID 14 (L): CB 39.472 39.472 41.839 -2.367 RESID 14 (L): H 8.381 8.381 8.750 -0.369 RESID 15 (R): N 115.213 115.213 118.889 -3.676 RESID 15 (R): HA 3.842 3.842 4.121 -0.279 RESID 15 (R): C 173.493 173.493 178.432 -4.939 RESID 15 (R): CA 57.495 57.495 58.689 -1.194 RESID 15 (R): CB 27.320 27.320 29.460 -2.140 RESID 15 (R): H 7.946 7.946 8.753 -0.807 RESID 16 (S): N 108.680 108.680 115.052 -6.372 RESID 16 (S): HA 4.808 4.808 4.405 0.403 RESID 16 (S): C 173.431 173.431 175.222 -1.791 RESID 16 (S): CA 54.776 54.776 60.870 -6.093 RESID 16 (S): CB 61.538 61.538 63.200 -1.662 RESID 16 (S): H 7.020 7.020 7.979 -0.959 RESID 17 (R): N 122.175 122.175 119.106 3.069 RESID 17 (R): HA 4.490 4.490 4.440 0.050 RESID 17 (R): C 175.623 175.623 175.013 0.610 RESID 17 (R): CA 54.094 54.094 55.233 -1.139 RESID 17 (R): CB 30.153 30.153 31.402 -1.249 RESID 17 (R): H 7.806 7.806 7.407 0.399 RESID 18 (L): N 121.998 121.998 121.233 0.765 RESID 18 (L): HA 4.951 4.951 4.360 0.591 RESID 18 (L): C 173.577 173.577 175.408 -1.831 RESID 18 (L): CA 52.393 52.393 55.163 -2.770 RESID 18 (L): CB 41.783 41.783 43.217 -1.434 RESID 18 (L): H 8.806 8.806 7.678 1.129 RESID 19 (A): N 125.776 125.776 126.055 -0.279 RESID 19 (A): HA 5.036 5.036 5.057 -0.021 RESID 19 (A): C 171.092 171.092 175.211 -4.119 RESID 19 (A): CA 48.551 48.551 51.494 -2.943 RESID 19 (A): CB 21.215 21.215 22.327 -1.112 RESID 19 (A): H 8.684 8.684 8.653 0.031 RESID 20 (F): N 113.856 113.856 120.287 -6.431 RESID 20 (F): HA 5.479 5.479 4.979 0.500 RESID 20 (F): C 169.797 169.797 172.960 -3.163 RESID 20 (F): CA 53.416 53.416 56.063 -2.647 RESID 20 (F): CB 39.770 39.770 42.110 -2.340 RESID 20 (F): H 8.827 8.827 9.171 -0.344 RESID 21 (E): N 122.295 122.295 119.693 2.602 RESID 21 (E): HA 4.908 4.908 5.009 -0.101 RESID 21 (E): C 172.052 172.052 174.686 -2.634 RESID 21 (E): CA 52.621 52.621 54.749 -2.128 RESID 21 (E): CB 28.960 28.960 32.625 -3.665 RESID 21 (E): H 7.853 7.853 9.154 -1.301 RESID 22 (Y): N 125.594 125.594 124.655 0.939 RESID 22 (Y): HA 4.738 4.738 4.828 -0.090 RESID 22 (Y): C 172.070 172.070 174.948 -2.878 RESID 22 (Y): CA 53.301 53.301 56.812 -3.510 RESID 22 (Y): CB 38.353 38.353 41.485 -3.132 RESID 22 (Y): H 8.847 8.847 9.073 -0.226 RESID 23 (N): N 127.898 127.898 126.449 1.449 RESID 23 (N): HA 4.039 4.039 4.114 -0.075 RESID 23 (N): C 172.679 172.679 175.058 -2.379 RESID 23 (N): CA 50.694 50.694 53.775 -3.080 RESID 23 (N): CB 34.179 34.179 37.478 -3.300 RESID 23 (N): H 8.991 8.991 9.163 -0.172 RESID 24 (G): N 103.320 103.320 103.190 0.130 RESID 24 (G): C 170.925 170.925 174.051 -3.126 RESID 24 (G): CA 42.653 42.653 44.962 -2.309 RESID 24 (G): H 8.586 8.586 8.143 0.443 RESID 25 (Q): N 119.296 119.296 120.676 -1.380 RESID 25 (Q): HA 4.505 4.505 4.433 0.072 RESID 25 (Q): C 170.942 170.942 175.107 -4.165 RESID 25 (Q): CA 50.922 50.922 54.277 -3.355 RESID 25 (Q): CB 28.886 28.886 29.352 -0.466 RESID 25 (Q): H 7.625 7.625 8.014 -0.389 RESID 26 (L): N 124.194 124.194 125.138 -0.944 RESID 26 (L): HA 4.391 4.391 4.519 -0.128 RESID 26 (L): C 173.159 173.159 176.553 -3.394 RESID 26 (L): CA 51.717 51.717 54.676 -2.959 RESID 26 (L): CB 39.248 39.248 42.831 -3.583 RESID 26 (L): H 8.450 8.450 8.615 -0.165 RESID 27 (I): N 130.251 130.251 124.667 5.584 RESID 27 (I): HA 3.932 3.932 4.291 -0.359 RESID 27 (I): C 172.407 172.407 174.158 -1.751 RESID 27 (I): CA 57.041 57.041 58.834 -1.793 RESID 27 (I): CB 33.955 33.955 37.976 -4.021 RESID 27 (I): H 8.914 8.914 8.984 -0.070 RESID 28 (K): N 125.650 125.650 127.535 -1.885 RESID 28 (K): HA 4.057 4.057 4.365 -0.308 RESID 28 (K): C 173.952 173.952 175.847 -1.895 RESID 28 (K): CA 54.553 54.553 56.499 -1.946 RESID 28 (K): CB 30.004 30.004 32.921 -2.917 RESID 28 (K): H 8.231 8.231 8.416 -0.185 RESID 29 (I): N 125.802 125.802 120.300 5.502 RESID 29 (I): HA 4.176 4.176 4.680 -0.504 RESID 29 (I): C 173.075 173.075 174.271 -1.196 RESID 29 (I): CA 57.949 57.949 60.103 -2.154 RESID 29 (I): CB 35.222 35.222 39.491 -4.269 RESID 29 (I): H 8.082 8.082 8.736 -0.654 RESID 30 (L): N 128.750 128.750 121.339 7.411 RESID 30 (L): HA 4.259 4.259 5.364 -1.105 RESID 30 (L): CA 52.280 52.280 52.759 -0.479 RESID 30 (L): CB 39.323 39.323 43.953 -4.630 RESID 30 (L): H 8.980 8.980 8.168 0.812 RESID 31 (S): N 117.327 117.327 114.385 2.942 RESID 31 (S): HA 4.139 4.139 4.369 -0.230 RESID 31 (S): CA 58.966 58.966 61.065 -2.099 RESID 31 (S): CB 60.122 60.122 62.857 -2.735 RESID 31 (S): H 8.651 8.651 8.749 -0.098 RESID 32 (K): N 115.443 115.443 119.453 -4.010 RESID 32 (K): HA 4.219 4.219 4.122 0.097 RESID 32 (K): C 173.389 173.389 177.037 -3.648 RESID 32 (K): CA 55.003 55.003 58.209 -3.206 RESID 32 (K): CB 28.513 28.513 32.244 -3.731 RESID 32 (K): H 8.055 8.055 8.301 -0.246 RESID 33 (N): N 118.614 118.614 113.519 5.095 RESID 33 (N): HA 4.907 4.907 4.855 0.052 RESID 33 (N): C 173.322 173.322 174.887 -1.565 RESID 33 (N): CA 49.679 49.679 53.303 -3.623 RESID 33 (N): CB 36.117 36.117 40.102 -3.985 RESID 33 (N): H 7.952 7.952 7.774 0.178 RESID 34 (I): N 119.203 119.203 120.420 -1.217 RESID 34 (I): HA 4.789 4.789 4.682 0.107 RESID 34 (I): C 172.867 172.867 174.230 -1.363 RESID 34 (I): CA 58.169 58.169 60.642 -2.473 RESID 34 (I): CB 37.310 37.310 40.839 -3.529 RESID 34 (I): H 7.425 7.425 7.617 -0.192 RESID 35 (V): N 128.698 128.698 127.812 0.886 RESID 35 (V): HA 4.346 4.346 4.417 -0.071 RESID 35 (V): C 172.386 172.386 174.232 -1.846 RESID 35 (V): CA 57.727 57.727 59.734 -2.007 RESID 35 (V): CB 32.986 32.986 34.895 -1.909 RESID 35 (V): H 9.546 9.546 9.122 0.424 RESID 36 (A): N 129.945 129.945 130.903 -0.958 RESID 36 (A): HA 4.573 4.573 4.853 -0.280 RESID 36 (A): C 174.036 174.036 176.954 -2.918 RESID 36 (A): CA 50.355 50.355 51.566 -1.211 RESID 36 (A): CB 16.239 16.239 19.634 -3.395 RESID 36 (A): H 8.742 8.742 8.499 0.243 RESID 37 (V): N 116.124 116.124 119.451 -3.327 RESID 37 (V): HA 4.558 4.558 4.462 0.096 RESID 37 (V): C 172.240 172.240 174.174 -1.934 RESID 37 (V): CA 57.153 57.153 60.173 -3.020 RESID 37 (V): CB 30.302 30.302 34.838 -4.536 RESID 37 (V): H 8.395 8.395 8.908 -0.513 RESID 38 (G): N 108.362 108.362 109.392 -1.030 RESID 38 (G): C 171.906 171.906 174.467 -2.561 RESID 38 (G): CA 43.561 43.561 45.621 -2.060 RESID 38 (G): H 8.191 8.191 7.779 0.412 RESID 39 (S): N 116.236 116.236 116.648 -0.412 RESID 39 (S): HA 4.274 4.274 4.223 0.051 RESID 39 (S): CA 58.288 58.288 61.543 -3.255 RESID 39 (S): CB 60.047 60.047 63.139 -3.092 RESID 39 (S): H 8.284 8.284 8.771 -0.487 RESID 40 (L): N 122.630 122.630 122.342 0.288 RESID 40 (L): HA 4.074 4.074 4.097 -0.023 RESID 40 (L): C 178.212 178.212 177.815 0.397 RESID 40 (L): CA 56.705 56.705 57.693 -0.988 RESID 40 (L): CB 39.994 39.994 41.846 -1.852 RESID 40 (L): H 8.456 8.456 8.135 0.321 RESID 41 (R): N 121.383 121.383 118.358 3.025 RESID 41 (R): HA 3.951 3.951 4.104 -0.153 RESID 41 (R): C 174.245 174.245 177.654 -3.409 RESID 41 (R): CA 56.250 56.250 58.384 -2.134 RESID 41 (R): CB 26.649 26.649 29.995 -3.346 RESID 41 (R): H 6.917 6.917 7.629 -0.712 RESID 42 (R): N 112.879 112.879 118.851 -5.972 RESID 42 (R): HA 3.627 3.627 4.190 -0.563 RESID 42 (R): C 170.006 170.006 175.569 -5.563 RESID 42 (R): CA 54.777 54.777 55.894 -1.117 RESID 42 (R): CB 27.544 27.544 30.557 -3.013 RESID 42 (R): H 6.954 6.954 7.501 -0.547 RESID 43 (E): N 112.553 112.553 114.040 -1.487 RESID 43 (E): HA 3.642 3.642 3.891 -0.249 RESID 43 (E): C 173.159 173.159 174.081 -0.922 RESID 43 (E): CA 54.323 54.323 56.848 -2.525 RESID 43 (E): CB 23.369 23.369 27.168 -3.799 RESID 43 (E): H 7.721 7.721 7.835 -0.114 RESID 44 (E): N 119.124 119.124 119.651 -0.527 RESID 44 (E): HA 4.121 4.121 4.357 -0.236 RESID 44 (E): C 172.115 172.115 176.989 -4.874 RESID 44 (E): CA 54.889 54.889 55.221 -0.332 RESID 44 (E): CB 26.202 26.202 31.263 -5.061 RESID 44 (E): H 7.264 7.264 7.846 -0.582 RESID 45 (K): N 115.473 115.473 123.593 -8.120 RESID 45 (K): HA 3.839 3.839 4.303 -0.464 RESID 45 (K): C 174.871 174.871 176.668 -1.797 RESID 45 (K): CA 57.154 57.154 57.830 -0.676 RESID 45 (K): CB 30.451 30.451 33.012 -2.561 RESID 45 (K): H 7.949 7.949 8.613 -0.664 RESID 46 (M): N 115.233 115.233 119.356 -4.123 RESID 46 (M): HA 5.105 5.105 4.871 0.234 RESID 46 (M): C 171.363 171.363 174.527 -3.164 RESID 46 (M): CA 49.675 49.675 54.741 -5.066 RESID 46 (M): CB 31.569 31.569 35.481 -3.912 RESID 46 (M): H 7.650 7.650 8.044 -0.394 RESID 47 (L): N 120.733 120.733 125.324 -4.591 RESID 47 (L): HA 4.759 4.759 4.733 0.026 RESID 47 (L): C 171.364 171.364 175.599 -4.235 RESID 47 (L): CA 49.498 49.498 53.942 -4.444 RESID 47 (L): CB 41.335 41.335 46.672 -5.337 RESID 47 (L): H 9.479 9.479 9.132 0.347 RESID 48 (N): N 123.092 123.092 119.313 3.779 RESID 48 (N): HA 4.530 4.530 4.751 -0.221 RESID 48 (N): C 171.112 171.112 173.834 -2.722 RESID 48 (N): CA 53.078 53.078 54.506 -1.428 RESID 48 (N): CB 35.744 35.744 40.540 -4.796 RESID 48 (N): H 10.097 10.097 8.834 1.263 RESID 49 (D): N 119.467 119.467 114.501 4.966 RESID 49 (D): HA 4.250 4.250 5.067 -0.817 RESID 49 (D): CA 48.890 48.890 52.681 -3.791 RESID 49 (D): CB 38.801 38.801 43.795 -4.994 RESID 49 (D): H 7.760 7.760 7.719 0.041 RESID 50 (V): N 117.395 117.395 121.093 -3.698 RESID 50 (V): HA 4.072 4.072 4.258 -0.186 RESID 50 (V): C 170.089 170.089 174.670 -4.581 RESID 50 (V): CA 59.990 59.990 61.853 -1.863 RESID 50 (V): CB 30.451 30.451 33.596 -3.145 RESID 50 (V): H 7.772 7.772 8.413 -0.641 RESID 51 (D): N 126.344 126.344 126.977 -0.633 RESID 51 (D): HA 5.450 5.450 5.496 -0.046 RESID 51 (D): CA 50.585 50.585 53.119 -2.534 RESID 51 (D): CB 40.739 40.739 44.184 -3.445 RESID 51 (D): H 8.604 8.604 8.438 0.166 RESID 52 (L): N 123.955 123.955 121.552 2.403 RESID 52 (L): HA 4.793 4.793 5.045 -0.252 RESID 52 (L): C 170.298 170.298 175.405 -5.107 RESID 52 (L): CA 50.698 50.698 54.786 -4.088 RESID 52 (L): CB 43.572 43.572 45.036 -1.464 RESID 52 (L): H 9.454 9.454 8.824 0.630 RESID 53 (L): N 125.210 125.210 124.185 1.025 RESID 53 (L): HA 4.799 4.799 4.806 -0.007 RESID 53 (L): CA 50.591 50.591 54.831 -4.240 RESID 53 (L): CB 42.901 42.901 43.239 -0.338 RESID 53 (L): H 9.083 9.083 9.011 0.073 RESID 54 (I): N 127.066 127.066 124.273 2.793 RESID 54 (I): HA 4.813 4.813 4.744 0.069 RESID 54 (I): C 172.261 172.261 175.316 -3.055 RESID 54 (I): CA 56.475 56.475 60.353 -3.878 RESID 54 (I): CB 37.012 37.012 38.419 -1.407 RESID 54 (I): H 9.297 9.297 9.252 0.045 RESID 55 (I): N 127.251 127.251 129.222 -1.971 RESID 55 (I): HA 4.679 4.679 4.493 0.186 RESID 55 (I): C 172.867 172.867 174.990 -2.123 RESID 55 (I): CA 55.457 55.457 60.676 -5.219 RESID 55 (I): CB 32.864 32.864 37.545 -4.681 RESID 55 (I): H 9.243 9.243 8.813 0.430 RESID 56 (V): N 129.261 129.261 126.459 2.802 RESID 56 (V): HA 4.294 4.294 4.453 -0.159 RESID 56 (V): CA 56.583 56.583 58.560 -1.977 RESID 56 (V): CB 30.675 30.675 33.253 -2.578 RESID 56 (V): H 9.175 9.175 8.745 0.430 RESID 57 (P): HA 4.345 4.345 4.385 -0.040 RESID 57 (P): C 173.728 173.728 176.000 -2.272 RESID 57 (P): CA 62.249 62.249 63.798 -1.549 RESID 57 (P): CB 30.015 30.015 32.078 -2.063 RESID 58 (E): N 113.921 113.921 117.725 -3.804 RESID 58 (E): HA 4.729 4.729 4.434 0.295 RESID 58 (E): C 173.180 173.180 176.278 -3.098 RESID 58 (E): CA 51.987 51.987 55.144 -3.157 RESID 58 (E): CB 29.787 29.787 32.480 -2.693 RESID 58 (E): H 6.736 6.736 7.684 -0.948 RESID 59 (K): N 126.244 126.244 124.393 1.851 RESID 59 (K): HA 3.840 3.840 3.978 -0.138 RESID 59 (K): C 176.304 176.304 178.185 -1.881 RESID 59 (K): CA 57.420 57.420 59.043 -1.623 RESID 59 (K): CB 29.558 29.558 32.590 -3.032 RESID 59 (K): H 8.921 8.921 8.735 0.186 RESID 60 (K): N 117.478 117.478 120.213 -2.735 RESID 60 (K): HA 4.180 4.180 3.907 0.273 RESID 60 (K): C 174.224 174.224 178.106 -3.882 RESID 60 (K): CA 55.838 55.838 59.038 -3.200 RESID 60 (K): CB 28.886 28.886 31.710 -2.824 RESID 60 (K): H 8.956 8.956 7.454 1.502 RESID 61 (L): N 115.179 115.179 117.840 -2.661 RESID 61 (L): HA 4.181 4.181 3.479 0.702 RESID 61 (L): C 175.686 175.686 179.089 -3.403 RESID 61 (L): CA 52.429 52.429 57.013 -4.584 RESID 61 (L): CB 39.397 39.397 41.177 -1.780 RESID 61 (L): H 7.313 7.313 7.597 -0.284 RESID 62 (L): N 119.327 119.327 119.226 0.101 RESID 62 (L): HA 3.760 3.760 3.911 -0.151 RESID 62 (L): CA 56.715 56.715 58.009 -1.294 RESID 62 (L): CB 39.077 39.077 41.998 -2.921 RESID 62 (L): H 7.326 7.326 7.631 -0.305 RESID 63 (K): N 114.038 114.038 116.541 -2.503 RESID 63 (K): HA 3.924 3.924 4.100 -0.176 RESID 63 (K): C 172.679 172.679 178.321 -5.642 RESID 63 (K): CA 55.159 55.159 58.320 -3.161 RESID 63 (K): CB 28.886 28.886 31.742 -2.856 RESID 63 (K): H 8.123 8.123 7.689 0.434 RESID 64 (H): N 114.797 114.797 117.605 -2.808 RESID 64 (H): HA 4.466 4.466 4.446 0.020 RESID 64 (H): C 173.618 173.618 176.315 -2.697 RESID 64 (H): CA 53.573 53.573 57.602 -4.029 RESID 64 (H): CB 30.461 30.461 30.376 0.085 RESID 64 (H): H 7.601 7.601 7.637 -0.036 RESID 65 (V): N 118.174 118.174 116.246 1.928 RESID 65 (V): HA 2.901 2.901 3.117 -0.216 RESID 65 (V): C 173.605 173.605 176.421 -2.816 RESID 65 (V): CA 63.760 63.760 63.919 -0.159 RESID 65 (V): CB 28.195 28.195 30.959 -2.764 RESID 65 (V): H 6.850 6.850 6.883 -0.033 RESID 66 (L): N 114.018 114.018 118.756 -4.738 RESID 66 (L): HA 4.141 4.141 4.128 0.013 RESID 66 (L): C 175.101 175.101 177.249 -2.148 RESID 66 (L): CA 55.851 55.851 58.022 -2.171 RESID 66 (L): CB 34.775 34.775 39.472 -4.697 RESID 66 (L): H 8.703 8.703 7.253 1.450 RESID 67 (P): HA 4.439 4.439 4.236 0.203 RESID 67 (P): C 173.863 173.863 176.938 -3.075 RESID 67 (P): CA 62.646 62.646 65.185 -2.539 RESID 67 (P): CB 28.880 28.880 31.974 -3.094 RESID 68 (N): N 111.480 111.480 113.925 -2.445 RESID 68 (N): HA 5.252 5.252 4.956 0.296 RESID 68 (N): CA 48.600 48.600 52.816 -4.215 RESID 68 (N): CB 38.353 38.353 41.592 -3.239 RESID 68 (N): H 7.011 7.011 8.010 -0.999 RESID 69 (I): N 122.641 122.641 122.761 -0.120 RESID 69 (I): HA 4.544 4.544 4.533 0.011 RESID 69 (I): C 171.509 171.509 173.418 -1.909 RESID 69 (I): CA 57.205 57.205 59.855 -2.650 RESID 69 (I): CB 36.580 36.580 41.570 -4.990 RESID 69 (I): H 7.151 7.151 8.486 -1.335 RESID 70 (R): N 126.375 126.375 125.996 0.379 RESID 70 (R): HA 4.755 4.755 4.180 0.575 RESID 70 (R): C 171.802 171.802 173.549 -1.747 RESID 70 (R): CA 50.857 50.857 54.026 -3.169 RESID 70 (R): CB 30.675 30.675 34.281 -3.606 RESID 70 (R): H 8.945 8.945 9.134 -0.189 RESID 71 (I): N 119.088 119.088 118.605 0.483 RESID 71 (I): HA 4.634 4.634 4.802 -0.168 RESID 71 (I): C 172.804 172.804 176.208 -3.404 RESID 71 (I): CA 57.418 57.418 59.173 -1.755 RESID 71 (I): CB 36.346 36.346 41.975 -5.629 RESID 71 (I): H 7.580 7.580 8.361 -0.781 RESID 72 (K): N 128.132 128.132 127.099 1.033 RESID 72 (K): HA 4.207 4.207 4.262 -0.055 RESID 72 (K): C 174.871 174.871 176.981 -2.110 RESID 72 (K): CA 54.932 54.932 57.103 -2.171 RESID 72 (K): CB 29.777 29.777 31.538 -1.761 RESID 72 (K): H 8.617 8.617 8.129 0.488 RESID 73 (G): N 113.270 113.270 112.026 1.244 RESID 73 (G): C 171.071 171.071 174.253 -3.182 RESID 73 (G): CA 43.606 43.606 45.564 -1.958 RESID 73 (G): H 8.858 8.858 8.581 0.277 RESID 74 (L): N 119.818 119.818 120.184 -0.366 RESID 74 (L): HA 4.930 4.930 4.749 0.181 RESID 74 (L): C 173.034 173.034 175.724 -2.690 RESID 74 (L): CA 51.310 51.310 53.907 -2.597 RESID 74 (L): CB 42.454 42.454 46.207 -3.753 RESID 74 (L): H 7.421 7.421 7.576 -0.155 RESID 75 (S): N 119.707 119.707 117.411 2.296 RESID 75 (S): HA 4.681 4.681 4.695 -0.014 RESID 75 (S): C 170.361 170.361 173.628 -3.267 RESID 75 (S): CA 55.617 55.617 58.045 -2.428 RESID 75 (S): CB 61.050 61.050 63.828 -2.778 RESID 75 (S): H 8.965 8.965 8.593 0.372 RESID 76 (F): N 118.818 118.818 121.072 -2.254 RESID 76 (F): HA 5.705 5.705 6.002 -0.297 RESID 76 (F): C 170.716 170.716 174.736 -4.020 RESID 76 (F): CA 53.118 53.118 55.320 -2.202 RESID 76 (F): CB 40.217 40.217 42.531 -2.314 RESID 76 (F): H 8.069 8.069 7.968 0.101 RESID 77 (S): N 114.348 114.348 115.259 -0.911 RESID 77 (S): HA 4.735 4.735 4.825 -0.090 RESID 77 (S): CA 53.572 53.572 57.185 -3.613 RESID 77 (S): CB 63.312 63.312 65.496 -2.184 RESID 77 (S): H 8.976 8.976 8.853 0.123 RESID 78 (V): N 124.421 124.421 124.298 0.123 RESID 78 (V): HA 4.235 4.235 4.239 -0.004 RESID 78 (V): C 173.326 173.326 175.625 -2.299 RESID 78 (V): CA 59.921 59.921 61.859 -1.938 RESID 78 (V): CB 30.004 30.004 32.703 -2.700 RESID 78 (V): H 8.941 8.941 8.671 0.270 RESID 79 (K): N 129.422 129.422 128.180 1.242 RESID 79 (K): HA 4.398 4.398 4.789 -0.391 RESID 79 (K): C 173.702 173.702 174.935 -1.233 RESID 79 (K): CA 54.028 54.028 54.573 -0.545 RESID 79 (K): CB 30.010 30.010 36.474 -6.464 RESID 79 (K): H 9.177 9.177 8.893 0.284 RESID 80 (V): N 116.181 116.181 119.745 -3.564 RESID 80 (V): HA 4.261 4.261 4.288 -0.027 RESID 80 (V): CA 58.560 58.560 60.673 -2.113 RESID 80 (V): CB 32.060 32.060 33.651 -1.591 RESID 80 (V): H 7.542 7.542 8.322 -0.780 RESID 81 (C): N 126.647 126.647 123.583 3.064 RESID 81 (C): HA 4.683 4.683 4.667 0.016 RESID 81 (C): C 169.797 169.797 173.949 -4.152 RESID 81 (C): CA 56.513 56.513 58.041 -1.528 RESID 81 (C): CB 25.931 25.931 30.197 -4.266 RESID 81 (C): H 8.934 8.934 9.002 -0.068 RESID 82 (G): N 117.876 117.876 114.302 3.574 RESID 82 (G): C 168.878 168.878 174.705 -5.827 RESID 82 (G): CA 41.560 41.560 46.651 -5.090 RESID 82 (G): H 8.044 8.044 8.219 -0.175 RESID 83 (E): N 116.633 116.633 122.396 -5.763 RESID 83 (E): HA 3.968 3.968 4.342 -0.374 RESID 83 (E): C 175.936 175.936 177.934 -1.998 RESID 83 (E): CA 56.749 56.749 57.697 -0.948 RESID 83 (E): CB 28.196 28.196 29.975 -1.779 RESID 83 (E): H 8.286 8.286 8.622 -0.336 RESID 84 (R): N 113.342 113.342 116.650 -3.308 RESID 84 (R): HA 4.848 4.848 4.545 0.303 RESID 84 (R): C 173.430 173.430 175.575 -2.145 RESID 84 (R): CA 51.314 51.314 55.315 -4.001 RESID 84 (R): CB 29.334 29.334 30.836 -1.502 RESID 84 (R): H 8.366 8.366 8.275 0.091 RESID 85 (K): N 119.067 119.067 120.752 -1.685 RESID 85 (K): HA 5.200 5.200 4.595 0.605 RESID 85 (K): C 172.031 172.031 175.551 -3.520 RESID 85 (K): CA 52.900 52.900 56.552 -3.652 RESID 85 (K): CB 32.729 32.729 34.454 -1.725 RESID 85 (K): H 6.794 6.794 7.892 -1.098 RESID 86 (C): N 127.355 127.355 118.670 8.685 RESID 86 (C): HA 4.926 4.926 4.776 0.150 RESID 86 (C): C 168.043 168.043 173.038 -4.995 RESID 86 (C): CA 53.124 53.124 58.077 -4.953 RESID 86 (C): CB 28.422 28.422 31.777 -3.355 RESID 86 (C): H 9.257 9.257 8.621 0.636 RESID 87 (V): N 125.351 125.351 121.991 3.360 RESID 87 (V): HA 4.705 4.705 4.430 0.275 RESID 87 (V): C 171.864 171.864 173.728 -1.864 RESID 87 (V): CA 59.016 59.016 61.227 -2.211 RESID 87 (V): CB 31.144 31.144 33.646 -2.502 RESID 87 (V): H 8.627 8.627 8.949 -0.322 RESID 88 (L): N 127.342 127.342 126.264 1.078 RESID 88 (L): HA 5.324 5.324 5.245 0.079 RESID 88 (L): C 172.992 172.992 174.818 -1.826 RESID 88 (L): CA 50.172 50.172 53.007 -2.835 RESID 88 (L): CB 42.700 42.700 46.913 -4.213 RESID 88 (L): H 9.566 9.566 9.007 0.559 RESID 89 (F): N 119.585 119.585 120.514 -0.929 RESID 89 (F): HA 5.605 5.605 5.349 0.256 RESID 89 (F): C 174.224 174.224 175.392 -1.168 RESID 89 (F): CA 53.119 53.119 56.250 -3.131 RESID 89 (F): CB 37.031 37.031 42.031 -5.000 RESID 89 (F): H 8.928 8.928 8.414 0.514 RESID 90 (I): N 118.580 118.580 117.188 1.392 RESID 90 (I): HA 5.129 5.129 5.621 -0.492 RESID 90 (I): C 170.904 170.904 174.776 -3.872 RESID 90 (I): CA 56.296 56.296 59.604 -3.308 RESID 90 (I): CB 38.617 38.617 41.372 -2.755 RESID 90 (I): H 9.351 9.351 9.424 -0.073 RESID 91 (E): N 122.976 122.976 124.436 -1.460 RESID 91 (E): HA 5.160 5.160 5.354 -0.194 RESID 91 (E): C 172.867 172.867 175.718 -2.851 RESID 91 (E): CA 52.217 52.217 54.748 -2.531 RESID 91 (E): CB 27.975 27.975 32.371 -4.396 RESID 91 (E): H 8.149 8.149 9.232 -1.083 RESID 92 (W): N 126.743 126.743 122.675 4.068 RESID 92 (W): HA 4.850 4.850 5.199 -0.349 RESID 92 (W): C 172.240 172.240 175.389 -3.149 RESID 92 (W): CA 53.806 53.806 56.755 -2.949 RESID 92 (W): CB 28.662 28.662 31.871 -3.209 RESID 92 (W): H 9.313 9.313 8.697 0.616 RESID 93 (E): N 126.797 126.797 121.203 5.594 RESID 93 (E): HA 3.474 3.474 4.031 -0.557 RESID 93 (E): C 172.908 172.908 175.760 -2.852 RESID 93 (E): CA 54.477 54.477 57.122 -2.645 RESID 93 (E): CB 24.124 24.124 28.172 -4.048 RESID 93 (E): H 8.797 8.797 9.021 -0.224 RESID 94 (K): N 108.122 108.122 111.576 -3.454 RESID 94 (K): HA 3.698 3.698 3.990 -0.292 RESID 94 (K): C 172.637 172.637 175.820 -3.183 RESID 94 (K): CA 55.159 55.159 57.207 -2.048 RESID 94 (K): CB 26.840 26.840 30.943 -4.103 RESID 94 (K): H 8.537 8.537 8.477 0.060 RESID 95 (K): N 120.999 120.999 118.543 2.456 RESID 95 (K): HA 4.560 4.560 4.537 0.023 RESID 95 (K): C 171.572 171.572 174.176 -2.604 RESID 95 (K): CA 51.985 51.985 54.942 -2.957 RESID 95 (K): CB 32.730 32.730 35.687 -2.957 RESID 95 (K): H 7.820 7.820 7.511 0.309 RESID 96 (T): N 115.342 115.342 112.805 2.537 RESID 96 (T): HA 5.254 5.254 5.154 0.100 RESID 96 (T): C 171.518 171.518 173.052 -1.534 RESID 96 (T): CA 58.781 58.781 59.878 -1.097 RESID 96 (T): CB 67.391 67.391 70.957 -3.566 RESID 96 (T): H 7.781 7.781 7.721 0.060 RESID 97 (Y): N 123.430 123.430 122.201 1.229 RESID 97 (Y): HA 4.760 4.760 4.779 -0.019 RESID 97 (Y): C 170.444 170.444 174.711 -4.267 RESID 97 (Y): CA 53.354 53.354 56.607 -3.253 RESID 97 (Y): CB 39.756 39.756 42.319 -2.563 RESID 97 (Y): H 9.020 9.020 9.113 -0.093 RESID 98 (Q): N 122.635 122.635 120.097 2.538 RESID 98 (Q): HA 4.656 4.656 4.996 -0.340 RESID 98 (Q): C 169.901 169.901 174.365 -4.464 RESID 98 (Q): CA 52.894 52.894 55.635 -2.741 RESID 98 (Q): CB 27.974 27.974 30.816 -2.842 RESID 98 (Q): H 8.695 8.695 9.198 -0.503 RESID 99 (L): N 130.510 130.510 126.358 4.152 RESID 99 (L): HA 4.959 4.959 5.198 -0.239 RESID 99 (L): C 169.895 169.895 174.163 -4.268 RESID 99 (L): CA 50.180 50.180 53.594 -3.414 RESID 99 (L): CB 43.146 43.146 45.219 -2.073 RESID 99 (L): H 9.206 9.206 9.172 0.034 RESID 100 (D): N 129.093 129.093 127.804 1.289 RESID 100 (D): HA 5.105 5.105 4.802 0.303 RESID 100 (D): CA 49.501 49.501 53.609 -4.108 RESID 100 (D): CB 39.994 39.994 42.996 -3.002 RESID 100 (D): H 9.060 9.060 8.799 0.261 RESID 101 (L): N 119.756 119.756 119.355 0.401 RESID 101 (L): HA 5.192 5.192 5.051 0.141 RESID 101 (L): C 171.718 171.718 174.211 -2.493 RESID 101 (L): CA 49.501 49.501 53.086 -3.585 RESID 101 (L): CB 42.006 42.006 44.831 -2.825 RESID 101 (L): H 8.536 8.536 8.063 0.473 RESID 102 (F): N 119.803 119.803 119.594 0.209 RESID 102 (F): HA 5.324 5.324 4.962 0.362 RESID 102 (F): CA 52.215 52.215 55.774 -3.559 RESID 102 (F): CB 39.528 39.528 41.991 -2.463 RESID 102 (F): H 8.733 8.733 8.395 0.338 RESID 103 (T): N 107.681 107.681 116.371 -8.690 RESID 103 (T): HA 5.646 5.646 4.668 0.978 RESID 103 (T): C 172.052 172.052 174.104 -2.052 RESID 103 (T): CA 55.611 55.611 60.963 -5.352 RESID 103 (T): CB 69.217 69.217 69.010 0.207 RESID 103 (T): H 7.940 7.940 8.715 -0.775 RESID 104 (A): N 121.958 121.958 128.169 -6.211 RESID 104 (A): HA 4.573 4.573 4.744 -0.171 RESID 104 (A): C 172.992 172.992 175.046 -2.054 RESID 104 (A): CA 47.683 47.683 50.017 -2.334 RESID 104 (A): CB 20.951 20.951 22.483 -1.532 RESID 104 (A): H 8.651 8.651 9.029 -0.378 RESID 105 (L): N 120.296 120.296 119.180 1.116 RESID 105 (L): HA 4.934 4.934 5.115 -0.181 RESID 105 (L): C 172.031 172.031 178.906 -6.875 RESID 105 (L): CA 50.859 50.859 53.514 -2.655 RESID 105 (L): CB 40.201 40.201 43.728 -3.527 RESID 105 (L): H 8.351 8.351 8.350 0.001 RESID 106 (A): N 124.152 124.152 123.963 0.189 RESID 106 (A): HA 3.827 3.827 4.019 -0.192 RESID 106 (A): C 178.338 178.338 179.083 -0.745 RESID 106 (A): CA 54.032 54.032 55.307 -1.275 RESID 106 (A): CB 15.507 15.507 18.516 -3.009 RESID 106 (A): H 8.068 8.068 8.424 -0.356 RESID 107 (E): N 115.897 115.897 114.237 1.660 RESID 107 (E): HA 4.261 4.261 4.070 0.191 RESID 107 (E): C 174.892 174.892 176.484 -1.592 RESID 107 (E): CA 56.292 56.292 57.567 -1.275 RESID 107 (E): CB 26.159 26.159 28.765 -2.606 RESID 107 (E): H 9.664 9.664 8.594 1.070 RESID 108 (E): N 115.684 115.684 119.561 -3.877 RESID 108 (E): HA 4.512 4.512 4.306 0.206 RESID 108 (E): CA 52.671 52.671 55.443 -2.772 RESID 108 (E): CB 27.747 27.747 29.151 -1.405 RESID 108 (E): H 7.632 7.632 7.743 -0.111 RESID 109 (K): N 119.324 119.324 121.918 -2.594 RESID 109 (K): HA 3.843 3.843 4.260 -0.417 RESID 109 (K): C 169.839 169.839 176.137 -6.298 RESID 109 (K): CA 60.592 60.592 61.845 -1.253 RESID 109 (K): CB 28.655 28.655 31.182 -2.527 RESID 109 (K): H 7.552 7.552 7.390 0.162 RESID 110 (P): HA 3.925 3.925 4.438 -0.513 RESID 110 (P): C 174.285 174.285 179.291 -5.006 RESID 110 (P): CA 63.998 63.998 65.799 -1.801 RESID 110 (P): CB 27.747 27.747 31.424 -3.678 RESID 111 (Y): N 114.378 114.378 118.699 -4.321 RESID 111 (Y): HA 3.830 3.830 4.221 -0.391 RESID 111 (Y): C 176.584 176.584 177.928 -1.344 RESID 111 (Y): CA 56.745 56.745 60.754 -4.009 RESID 111 (Y): CB 33.638 33.638 37.099 -3.461 RESID 111 (Y): H 6.388 6.388 8.442 -2.054 RESID 112 (A): N 124.190 124.190 121.703 2.487 RESID 112 (A): HA 3.899 3.899 4.141 -0.242 RESID 112 (A): C 176.208 176.208 179.876 -3.668 RESID 112 (A): CA 52.667 52.667 55.368 -2.701 RESID 112 (A): CB 16.420 16.420 18.271 -1.851 RESID 112 (A): H 8.620 8.620 7.707 0.913 RESID 113 (I): N 118.663 118.663 118.968 -0.305 RESID 113 (I): HA 3.326 3.326 3.906 -0.580 RESID 113 (I): C 175.477 175.477 178.094 -2.617 RESID 113 (I): CA 64.221 64.221 63.621 0.600 RESID 113 (I): CB 35.664 35.664 36.674 -1.010 RESID 113 (I): H 8.640 8.640 7.879 0.761 RESID 114 (F): N 121.946 121.946 120.437 1.509 RESID 114 (F): HA 4.550 4.550 4.026 0.524 RESID 114 (F): C 175.372 175.372 177.497 -2.125 RESID 114 (F): CA 59.451 59.451 62.200 -2.748 RESID 114 (F): CB 37.723 37.723 38.845 -1.122 RESID 114 (F): H 7.777 7.777 8.609 -0.832 RESID 115 (H): N 118.270 118.270 119.277 -1.007 RESID 115 (H): HA 3.920 3.920 3.903 0.017 RESID 115 (H): C 174.328 174.328 177.377 -3.049 RESID 115 (H): CA 57.425 57.425 59.729 -2.304 RESID 115 (H): CB 30.010 30.010 30.060 -0.050 RESID 115 (H): H 8.276 8.276 8.092 0.184 RESID 116 (F): N 109.884 109.884 115.073 -5.189 RESID 116 (F): HA 4.440 4.440 4.506 -0.066 RESID 116 (F): C 174.850 174.850 176.572 -1.722 RESID 116 (F): CA 57.199 57.199 60.022 -2.823 RESID 116 (F): CB 34.997 34.997 38.416 -3.419 RESID 116 (F): H 8.614 8.614 8.255 0.359 RESID 117 (T): N 116.995 116.995 114.950 2.045 RESID 117 (T): HA 4.309 4.309 4.167 0.142 RESID 117 (T): CA 64.224 64.224 66.135 -1.911 RESID 117 (T): CB 65.341 65.341 69.275 -3.934 RESID 117 (T): H 7.623 7.623 7.845 -0.222 RESID 118 (G): N 106.807 106.807 107.302 -0.495 RESID 118 (G): C 167.625 167.625 171.734 -4.109 RESID 118 (G): CA 41.569 41.569 44.601 -3.032 RESID 118 (G): H 6.897 6.897 7.319 -0.422 RESID 119 (P): HA 4.668 4.668 4.678 -0.009 RESID 119 (P): C 174.690 174.690 176.161 -1.471 RESID 119 (P): CA 60.373 60.373 61.770 -1.397 RESID 119 (P): CB 32.051 32.051 34.512 -2.461 RESID 120 (V): N 122.263 122.263 123.755 -1.492 RESID 120 (V): HA 3.025 3.025 3.430 -0.405 RESID 120 (V): C 174.670 174.670 177.127 -2.457 RESID 120 (V): CA 64.901 64.901 65.284 -0.383 RESID 120 (V): CB 28.422 28.422 32.007 -3.585 RESID 120 (V): H 9.418 9.418 8.557 0.861 RESID 121 (S): N 113.164 113.164 115.233 -2.069 RESID 121 (S): HA 3.815 3.815 4.066 -0.251 RESID 121 (S): CA 58.791 58.791 61.683 -2.892 RESID 121 (S): CB 58.548 58.548 62.025 -3.477 RESID 121 (S): H 8.380 8.380 8.386 -0.006 RESID 122 (Y): N 124.525 124.525 124.105 0.420 RESID 122 (Y): HA 4.177 4.177 4.142 0.035 RESID 122 (Y): C 173.262 173.262 177.223 -3.961 RESID 122 (Y): CA 56.524 56.524 61.152 -4.628 RESID 122 (Y): CB 36.811 36.811 38.299 -1.488 RESID 122 (Y): H 6.441 6.441 7.408 -0.967 RESID 123 (L): N 117.017 117.017 119.443 -2.426 RESID 123 (L): HA 3.506 3.506 3.709 -0.203 RESID 123 (L): C 176.772 176.772 178.749 -1.977 RESID 123 (L): CA 54.702 54.702 58.035 -3.333 RESID 123 (L): CB 37.952 37.952 41.404 -3.452 RESID 123 (L): H 7.416 7.416 7.336 0.080 RESID 124 (I): N 117.820 117.820 115.612 2.208 RESID 124 (I): HA 3.502 3.502 3.573 -0.071 RESID 124 (I): C 175.957 175.957 177.880 -1.923 RESID 124 (I): CA 62.871 62.871 64.816 -1.945 RESID 124 (I): CB 35.225 35.225 37.273 -2.048 RESID 124 (I): H 8.440 8.440 8.347 0.093 RESID 125 (R): N 120.740 120.740 120.217 0.523 RESID 125 (R): HA 4.103 4.103 3.983 0.120 RESID 125 (R): C 176.813 176.813 178.947 -2.134 RESID 125 (R): CA 56.973 56.973 58.506 -1.533 RESID 125 (R): CB 27.288 27.288 29.479 -2.191 RESID 125 (R): H 7.086 7.086 7.681 -0.595 RESID 126 (I): N 122.126 122.126 120.845 1.281 RESID 126 (I): HA 3.413 3.413 3.530 -0.117 RESID 126 (I): C 171.718 171.718 177.840 -6.122 RESID 126 (I): CA 59.917 59.917 63.485 -3.568 RESID 126 (I): CB 33.627 33.627 37.296 -3.669 RESID 126 (I): H 7.811 7.811 7.963 -0.152 RESID 127 (R): N 119.063 119.063 119.956 -0.893 RESID 127 (R): HA 3.913 3.913 4.044 -0.131 RESID 127 (R): C 177.001 177.001 178.741 -1.740 RESID 127 (R): CA 57.659 57.659 59.101 -1.442 RESID 127 (R): CB 27.521 27.521 29.599 -2.078 RESID 127 (R): H 8.807 8.807 8.223 0.584 RESID 128 (A): N 122.268 122.268 120.701 1.567 RESID 128 (A): HA 4.182 4.182 4.182 -0.000 RESID 128 (A): C 177.502 177.502 179.561 -2.059 RESID 128 (A): CA 52.443 52.443 54.825 -2.382 RESID 128 (A): CB 15.059 15.059 18.163 -3.104 RESID 128 (A): H 7.987 7.987 7.837 0.150 RESID 129 (A): N 121.273 121.273 122.095 -0.822 RESID 129 (A): HA 4.265 4.265 4.046 0.219 RESID 129 (A): C 178.735 178.735 179.893 -1.158 RESID 129 (A): CA 52.226 52.226 55.023 -2.797 RESID 129 (A): CB 15.512 15.512 18.380 -2.868 RESID 129 (A): H 7.528 7.528 7.771 -0.243 RESID 130 (L): N 118.557 118.557 118.162 0.395 RESID 130 (L): HA 4.205 4.205 4.007 0.198 RESID 130 (L): C 177.106 177.106 179.316 -2.210 RESID 130 (L): CA 54.709 54.709 57.666 -2.957 RESID 130 (L): CB 38.618 38.618 41.572 -2.954 RESID 130 (L): H 8.388 8.388 8.209 0.179 RESID 131 (K): N 121.673 121.673 121.103 0.570 RESID 131 (K): HA 4.271 4.271 4.364 -0.093 RESID 131 (K): C 177.440 177.440 179.002 -1.562 RESID 131 (K): CA 56.753 56.753 59.004 -2.251 RESID 131 (K): CB 29.557 29.557 31.932 -2.375 RESID 131 (K): H 8.325 8.325 8.047 0.278 RESID 132 (K): N 117.933 117.933 117.415 0.518 RESID 132 (K): HA 4.158 4.158 4.171 -0.013 RESID 132 (K): C 174.642 174.642 178.643 -4.001 RESID 132 (K): CA 56.065 56.065 57.791 -1.726 RESID 132 (K): CB 29.557 29.557 32.105 -2.548 RESID 132 (K): H 7.342 7.342 7.679 -0.337 RESID 133 (K): N 116.405 116.405 116.481 -0.076 RESID 133 (K): HA 4.417 4.417 4.337 0.080 RESID 133 (K): C 171.781 171.781 176.047 -4.266 RESID 133 (K): CA 52.443 52.443 55.676 -3.233 RESID 133 (K): CB 30.465 30.465 31.883 -1.418 RESID 133 (K): H 7.373 7.373 7.589 -0.216 RESID 134 (N): N 112.355 112.355 115.352 -2.997 RESID 134 (N): HA 4.339 4.339 4.454 -0.115 RESID 134 (N): C 171.133 171.133 173.191 -2.058 RESID 134 (N): CA 51.993 51.993 54.050 -2.057 RESID 134 (N): CB 34.091 34.091 37.345 -3.254 RESID 134 (N): H 7.969 7.969 7.792 0.177 RESID 135 (Y): N 114.995 114.995 118.763 -3.768 RESID 135 (Y): HA 5.705 5.705 5.563 0.142 RESID 135 (Y): C 173.556 173.556 173.464 0.092 RESID 135 (Y): CA 53.351 53.351 55.969 -2.618 RESID 135 (Y): CB 39.756 39.756 42.498 -2.742 RESID 135 (Y): H 7.748 7.748 8.547 -0.799 RESID 136 (K): N 121.899 121.899 125.419 -3.520 RESID 136 (K): HA 4.636 4.636 4.647 -0.011 RESID 136 (K): C 170.632 170.632 174.235 -3.603 RESID 136 (K): CA 52.452 52.452 54.451 -1.999 RESID 136 (K): CB 33.182 33.182 35.688 -2.506 RESID 136 (K): H 9.319 9.319 8.190 1.129 RESID 137 (L): N 126.698 126.698 126.521 0.177 RESID 137 (L): HA 5.372 5.372 4.425 0.947 RESID 137 (L): C 172.679 172.679 175.192 -2.513 RESID 137 (L): CA 50.631 50.631 54.376 -3.745 RESID 137 (L): CB 44.069 44.069 43.822 0.247 RESID 137 (L): H 8.856 8.856 8.599 0.257 RESID 138 (N): N 125.299 125.299 120.615 4.684 RESID 138 (N): HA 4.750 4.750 4.971 -0.221 RESID 138 (N): C 172.198 172.198 174.797 -2.599 RESID 138 (N): CA 49.727 49.727 53.146 -3.419 RESID 138 (N): CB 35.446 35.446 42.388 -6.942 RESID 138 (N): H 8.856 8.856 8.303 0.553 RESID 139 (Q): N 116.462 116.462 118.711 -2.249 RESID 139 (Q): HA 3.538 3.538 4.325 -0.787 RESID 139 (Q): C 171.363 171.363 174.003 -2.640 RESID 139 (Q): CA 54.480 54.480 57.510 -3.030 RESID 139 (Q): CB 23.668 23.668 28.256 -4.588 RESID 139 (Q): H 9.317 9.317 8.778 0.539 RESID 140 (Y): N 120.138 120.138 113.360 6.778 RESID 140 (Y): HA 4.507 4.507 4.633 -0.126 RESID 140 (Y): CA 54.480 54.480 57.687 -3.207 RESID 140 (Y): CB 35.452 35.452 40.073 -4.621 RESID 140 (Y): H 8.590 8.590 7.580 1.010 RESID 141 (G): N 105.529 105.529 105.095 0.434 RESID 141 (G): C 165.370 165.370 171.751 -6.381 RESID 141 (G): CA 41.566 41.566 45.316 -3.750 RESID 141 (G): H 7.236 7.236 7.551 -0.315 RESID 142 (L): N 119.237 119.237 119.479 -0.242 RESID 142 (L): HA 4.947 4.947 4.791 0.156 RESID 142 (L): C 169.860 169.860 175.152 -5.292 RESID 142 (L): CA 50.180 50.180 53.415 -3.235 RESID 142 (L): CB 42.700 42.700 45.160 -2.460 RESID 142 (L): H 7.516 7.516 8.549 -1.033 RESID 143 (F): N 122.506 122.506 121.313 1.193 RESID 143 (F): HA 5.096 5.096 5.028 0.068 RESID 143 (F): C 172.470 172.470 174.778 -2.308 RESID 143 (F): CA 53.571 53.571 56.368 -2.797 RESID 143 (F): CB 40.430 40.430 39.928 0.501 RESID 143 (F): H 9.403 9.403 9.030 0.373 RESID 144 (K): N 122.899 122.899 125.181 -2.282 RESID 144 (K): HA 4.683 4.683 4.906 -0.223 RESID 144 (K): C 174.224 174.224 177.043 -2.819 RESID 144 (K): CA 52.670 52.670 54.472 -1.802 RESID 144 (K): CB 31.598 31.598 32.887 -1.289 RESID 144 (K): H 8.931 8.931 9.014 -0.083 RESID 145 (N): N 126.562 126.562 127.629 -1.067 RESID 145 (N): HA 4.250 4.250 4.554 -0.304 RESID 145 (N): CA 53.223 53.223 54.367 -1.144 RESID 145 (N): CB 34.577 34.577 37.643 -3.066 RESID 145 (N): H 9.225 9.225 9.088 0.137 RESID 146 (Q): N 112.109 112.109 109.992 2.117 RESID 146 (Q): HA 3.990 3.990 3.875 0.115 RESID 146 (Q): CA 54.316 54.316 57.703 -3.387 RESID 146 (Q): CB 25.019 25.019 27.368 -2.349 RESID 146 (Q): H 8.869 8.869 8.730 0.139 RESID 147 (T): N 116.974 116.974 117.115 -0.141 RESID 147 (T): HA 4.560 4.560 4.360 0.200 RESID 147 (T): C 170.444 170.444 173.540 -3.096 RESID 147 (T): CA 59.235 59.235 62.192 -2.957 RESID 147 (T): CB 68.081 68.081 69.564 -1.483 RESID 147 (T): H 8.018 8.018 7.729 0.289 RESID 148 (L): N 130.060 130.060 130.632 -0.572 RESID 148 (L): HA 3.652 3.652 4.700 -1.048 RESID 148 (L): C 173.952 173.952 175.780 -1.828 RESID 148 (L): CA 53.120 53.120 55.279 -2.159 RESID 148 (L): CB 39.982 39.982 42.744 -2.762 RESID 148 (L): H 8.717 8.717 8.768 -0.051 RESID 149 (V): N 130.244 130.244 127.285 2.959 RESID 149 (V): HA 4.222 4.222 4.571 -0.349 RESID 149 (V): C 172.094 172.094 173.836 -1.742 RESID 149 (V): CA 56.970 56.970 58.482 -1.512 RESID 149 (V): CB 29.780 29.780 34.905 -5.125 RESID 149 (V): H 9.015 9.015 9.082 -0.067 RESID 150 (P): HA 4.534 4.534 4.468 0.066 RESID 150 (P): C 173.323 173.323 176.002 -2.679 RESID 150 (P): CA 59.697 59.697 62.154 -2.457 RESID 150 (P): CB 27.064 27.064 32.415 -5.351 RESID 151 (L): N 123.695 123.695 115.994 7.701 RESID 151 (L): HA 4.395 4.395 4.594 -0.199 RESID 151 (L): C 174.892 174.892 176.749 -1.857 RESID 151 (L): CA 51.545 51.545 54.073 -2.528 RESID 151 (L): CB 42.476 42.476 42.410 0.066 RESID 151 (L): H 7.941 7.941 8.095 -0.154 RESID 152 (K): N 126.881 126.881 123.138 3.743 RESID 152 (K): HA 4.505 4.505 4.484 0.021 RESID 152 (K): C 172.261 172.261 175.325 -3.064 RESID 152 (K): CA 52.335 52.335 56.056 -3.720 RESID 152 (K): CB 27.594 27.594 32.155 -4.561 RESID 152 (K): H 9.306 9.306 8.733 0.573 RESID 153 (I): N 114.198 114.198 116.033 -1.835 RESID 153 (I): HA 4.584 4.584 4.494 0.090 RESID 153 (I): C 173.075 173.075 173.292 -0.217 RESID 153 (I): CA 56.304 56.304 59.585 -3.281 RESID 153 (I): CB 39.979 39.979 40.302 -0.323 RESID 153 (I): H 7.154 7.154 7.489 -0.335 RESID 154 (T): N 111.055 111.055 113.662 -2.607 RESID 154 (T): HA 4.539 4.539 4.605 -0.066 RESID 154 (T): CA 59.704 59.704 61.672 -1.968 RESID 154 (T): CB 68.529 68.529 70.748 -2.219 RESID 154 (T): H 9.370 9.370 9.330 0.040 RESID 155 (T): N 111.163 111.163 117.828 -6.665 RESID 155 (T): HA 4.899 4.899 4.654 0.245 RESID 155 (T): C 172.081 172.081 175.008 -2.927 RESID 155 (T): CA 56.519 56.519 60.495 -3.976 RESID 155 (T): CB 70.667 70.667 71.436 -0.769 RESID 155 (T): H 7.692 7.692 8.087 -0.395 RESID 156 (E): N 123.371 123.371 124.032 -0.661 RESID 156 (E): HA 3.758 3.758 3.999 -0.241 RESID 156 (E): CA 56.758 56.758 61.188 -4.429 RESID 156 (E): CB 26.873 26.873 29.006 -2.133 RESID 156 (E): H 9.411 9.411 9.049 0.362 RESID 157 (K): N 119.344 119.344 119.400 -0.056 RESID 157 (K): HA 3.791 3.791 3.988 -0.197 RESID 157 (K): C 175.957 175.957 179.030 -3.073 RESID 157 (K): CA 57.879 57.879 59.197 -1.318 RESID 157 (K): CB 29.768 29.768 31.593 -1.825 RESID 157 (K): H 8.238 8.238 8.324 -0.086 RESID 158 (E): N 117.820 117.820 119.513 -1.693 RESID 158 (E): HA 3.849 3.849 4.089 -0.240 RESID 158 (E): C 176.131 176.131 179.039 -2.908 RESID 158 (E): CA 56.296 56.296 59.542 -3.246 RESID 158 (E): CB 27.519 27.519 29.325 -1.806 RESID 158 (E): H 7.581 7.581 8.236 -0.655 RESID 159 (L): N 120.044 120.044 120.740 -0.696 RESID 159 (L): HA 3.637 3.637 4.112 -0.475 RESID 159 (L): C 173.681 173.681 178.431 -4.750 RESID 159 (L): CA 55.843 55.843 58.461 -2.618 RESID 159 (L): CB 38.381 38.381 42.020 -3.639 RESID 159 (L): H 7.576 7.576 8.125 -0.549 RESID 160 (I): N 117.708 117.708 116.903 0.805 RESID 160 (I): HA 3.182 3.182 3.617 -0.435 RESID 160 (I): C 174.328 174.328 177.969 -3.641 RESID 160 (I): CA 62.868 62.868 65.278 -2.410 RESID 160 (I): CB 35.893 35.893 37.260 -1.367 RESID 160 (I): H 7.823 7.823 8.582 -0.759 RESID 161 (K): N 117.822 117.822 120.242 -2.420 RESID 161 (K): HA 4.214 4.214 4.161 0.053 RESID 161 (K): C 178.212 178.212 179.279 -1.067 RESID 161 (K): CA 56.516 56.516 58.308 -1.792 RESID 161 (K): CB 29.333 29.333 31.589 -2.256 RESID 161 (K): H 7.435 7.435 8.513 -1.078 RESID 162 (E): N 121.391 121.391 119.310 2.081 RESID 162 (E): HA 3.960 3.960 4.087 -0.127 RESID 162 (E): C 175.978 175.978 178.098 -2.120 RESID 162 (E): CA 55.832 55.832 58.915 -3.083 RESID 162 (E): CB 26.156 26.156 29.833 -3.677 RESID 162 (E): H 8.255 8.255 7.913 0.342 RESID 163 (L): N 116.062 116.062 116.841 -0.779 RESID 163 (L): HA 3.949 3.949 4.154 -0.205 RESID 163 (L): CA 52.671 52.671 56.276 -3.605 RESID 163 (L): CB 39.530 39.530 42.628 -3.098 RESID 163 (L): H 7.833 7.833 8.022 -0.189 RESID 164 (G): N 104.226 104.226 104.229 -0.003 RESID 164 (G): C 171.697 171.697 173.756 -2.059 RESID 164 (G): CA 42.242 42.242 44.586 -2.344 RESID 164 (G): H 7.620 7.620 7.694 -0.074 RESID 165 (F): N 118.516 118.516 118.158 0.358 RESID 165 (F): HA 4.862 4.862 5.031 -0.169 RESID 165 (F): C 171.843 171.843 174.718 -2.875 RESID 165 (F): CA 53.361 53.361 56.075 -2.714 RESID 165 (F): CB 38.621 38.621 42.601 -3.980 RESID 165 (F): H 7.333 7.333 8.381 -1.048 RESID 166 (T): N 116.657 116.657 114.753 1.904 RESID 166 (T): HA 4.138 4.138 4.590 -0.452 RESID 166 (T): C 171.739 171.739 173.568 -1.829 RESID 166 (T): CA 60.154 60.154 60.410 -0.256 RESID 166 (T): CB 67.148 67.148 70.803 -3.655 RESID 166 (T): H 8.514 8.514 8.844 -0.330 RESID 167 (Y): N 127.611 127.611 125.639 1.972 RESID 167 (Y): HA 4.040 4.040 4.560 -0.520 RESID 167 (Y): CA 58.110 58.110 58.506 -0.396 RESID 167 (Y): CB 35.312 35.312 38.528 -3.216 RESID 167 (Y): H 8.995 8.995 8.754 0.241 RESID 168 (R): N 126.847 126.847 127.193 -0.346 RESID 168 (R): HA 4.472 4.472 4.403 0.069 RESID 168 (R): C 172.971 172.971 174.180 -1.209 RESID 168 (R): CA 49.948 49.948 53.717 -3.769 RESID 168 (R): CB 30.236 30.236 31.920 -1.684 RESID 168 (R): H 7.205 7.205 8.390 -1.185 RESID 169 (I): N 120.147 120.147 118.523 1.624 RESID 169 (I): HA 4.126 4.126 4.428 -0.302 RESID 169 (I): C 172.031 172.031 175.615 -3.584 RESID 169 (I): CA 58.334 58.334 56.973 1.361 RESID 169 (I): CB 32.957 32.957 39.278 -6.321 RESID 169 (I): H 8.351 8.351 8.058 0.293 RESID 170 (P): HA 3.361 3.361 4.094 -0.733 RESID 170 (P): C 174.623 174.623 178.428 -3.805 RESID 170 (P): CA 64.454 64.454 64.647 -0.193 RESID 170 (P): CB 29.329 29.329 31.802 -2.474 RESID 171 (K): N 113.088 113.088 118.749 -5.661 RESID 171 (K): HA 4.295 4.295 4.072 0.223 RESID 171 (K): C 173.347 173.347 178.218 -4.871 RESID 171 (K): CA 55.167 55.167 58.939 -3.772 RESID 171 (K): CB 30.010 30.010 31.931 -1.921 RESID 171 (K): H 8.334 8.334 8.325 0.009 RESID 172 (K): N 116.602 116.602 117.372 -0.770 RESID 172 (K): HA 4.320 4.320 4.334 -0.014 RESID 172 (K): C 172.867 172.867 175.095 -2.228 RESID 172 (K): CA 51.763 51.763 54.938 -3.175 RESID 172 (K): CB 30.010 30.010 32.740 -2.730 RESID 172 (K): H 7.806 7.806 7.503 0.303 RESID 173 (R): N 121.494 121.494 117.160 4.334 RESID 173 (R): HA 3.404 3.404 3.901 -0.497 RESID 173 (R): C 170.089 170.089 175.404 -5.315 RESID 173 (R): CA 54.713 54.713 56.404 -1.691 RESID 173 (R): CB 26.837 26.837 28.468 -1.631 RESID 173 (R): H 6.852 6.852 7.503 -0.651 N HA C CA CB H RESID 3 (T): 1.147 0.005 -2.539 -1.807 -1.982 0.343 RESID 4 (L): -1.678 -0.063 -2.418 -2.628 -4.204 -0.590 RESID 5 (I): -0.761 -0.002 -2.077 -3.075 -1.941 -0.357 RESID 6 (Q): 1.013 0.030 -2.575 -2.567 -1.238 -0.328 RESID 7 (G): -1.499 ----- -4.072 -2.605 ----- -0.027 RESID 8 (K): -1.969 -0.324 -1.618 -0.888 -2.336 0.556 RESID 9 (K): -0.052 -0.017 -1.704 -2.463 -2.543 0.084 RESID 10 (I): 4.057 -0.969 -2.762 -2.208 -3.307 -0.535 RESID 11 (V): -2.167 -0.352 -3.322 -2.228 -2.936 -0.409 RESID 12 (N): -1.796 -0.053 ----- -2.753 -2.701 -0.336 RESID 13 (H): 0.589 -0.021 -3.404 -2.141 -0.686 -0.601 RESID 14 (L): -4.300 -0.216 -2.939 -3.679 -2.367 -0.369 RESID 15 (R): -3.676 -0.279 -4.939 -1.194 -2.140 -0.807 RESID 16 (S): -6.372 0.403 -1.791 -6.093 -1.662 -0.959 RESID 17 (R): 3.069 0.050 0.610 -1.139 -1.249 0.399 RESID 18 (L): 0.765 0.591 -1.831 -2.770 -1.434 1.129 RESID 19 (A): -0.279 -0.021 -4.119 -2.943 -1.112 0.031 RESID 20 (F): -6.431 0.500 -3.163 -2.647 -2.340 -0.344 RESID 21 (E): 2.602 -0.101 -2.634 -2.128 -3.665 -1.301 RESID 22 (Y): 0.939 -0.090 -2.878 -3.510 -3.132 -0.226 RESID 23 (N): 1.449 -0.075 -2.379 -3.080 -3.300 -0.172 RESID 24 (G): 0.130 ----- -3.126 -2.309 ----- 0.443 RESID 25 (Q): -1.380 0.072 -4.165 -3.355 -0.466 -0.389 RESID 26 (L): -0.944 -0.128 -3.394 -2.959 -3.583 -0.165 RESID 27 (I): 5.584 -0.359 -1.751 -1.793 -4.021 -0.070 RESID 28 (K): -1.885 -0.308 -1.895 -1.946 -2.917 -0.185 RESID 29 (I): 5.502 -0.504 -1.196 -2.154 -4.269 -0.654 RESID 30 (L): 7.411 -1.105 ----- -0.479 -4.630 0.812 RESID 31 (S): 2.942 -0.230 ----- -2.099 -2.735 -0.098 RESID 32 (K): -4.010 0.097 -3.648 -3.206 -3.731 -0.246 RESID 33 (N): 5.095 0.052 -1.565 -3.623 -3.985 0.178 RESID 34 (I): -1.217 0.107 -1.363 -2.473 -3.529 -0.192 RESID 35 (V): 0.886 -0.071 -1.846 -2.007 -1.909 0.424 RESID 36 (A): -0.958 -0.280 -2.918 -1.211 -3.395 0.243 RESID 37 (V): -3.327 0.096 -1.934 -3.020 -4.536 -0.513 RESID 38 (G): -1.030 ----- -2.561 -2.060 ----- 0.412 RESID 39 (S): -0.412 0.051 ----- -3.255 -3.092 -0.487 RESID 40 (L): 0.288 -0.023 0.397 -0.988 -1.852 0.321 RESID 41 (R): 3.025 -0.153 -3.409 -2.134 -3.346 -0.712 RESID 42 (R): -5.972 -0.563 -5.563 -1.117 -3.013 -0.547 RESID 43 (E): -1.487 -0.249 -0.922 -2.525 -3.799 -0.114 RESID 44 (E): -0.527 -0.236 -4.874 -0.332 -5.061 -0.582 RESID 45 (K): -8.120 -0.464 -1.797 -0.676 -2.561 -0.664 RESID 46 (M): -4.123 0.234 -3.164 -5.066 -3.912 -0.394 RESID 47 (L): -4.591 0.026 -4.235 -4.444 -5.337 0.347 RESID 48 (N): 3.779 -0.221 -2.722 -1.428 -4.796 1.263 RESID 49 (D): 4.966 -0.817 ----- -3.791 -4.994 0.041 RESID 50 (V): -3.698 -0.186 -4.581 -1.863 -3.145 -0.641 RESID 51 (D): -0.633 -0.046 ----- -2.534 -3.445 0.166 RESID 52 (L): 2.403 -0.252 -5.107 -4.088 -1.464 0.630 RESID 53 (L): 1.025 -0.007 ----- -4.240 -0.338 0.073 RESID 54 (I): 2.793 0.069 -3.055 -3.878 -1.407 0.045 RESID 55 (I): -1.971 0.186 -2.123 -5.219 -4.681 0.430 RESID 56 (V): 2.802 -0.159 ----- -1.977 -2.578 0.430 RESID 57 (P): ----- -0.040 -2.272 -1.549 -2.063 ----- RESID 58 (E): -3.804 0.295 -3.098 -3.157 -2.693 -0.948 RESID 59 (K): 1.851 -0.138 -1.881 -1.623 -3.032 0.186 RESID 60 (K): -2.735 0.273 -3.882 -3.200 -2.824 1.502 RESID 61 (L): -2.661 0.702 -3.403 -4.584 -1.780 -0.284 RESID 62 (L): 0.101 -0.151 ----- -1.294 -2.921 -0.305 RESID 63 (K): -2.503 -0.176 -5.642 -3.161 -2.856 0.434 RESID 64 (H): -2.808 0.020 -2.697 -4.029 0.085 -0.036 RESID 65 (V): 1.928 -0.216 -2.816 -0.159 -2.764 -0.033 RESID 66 (L): -4.738 0.013 -2.148 -2.171 -4.697 1.450 RESID 67 (P): ----- 0.203 -3.075 -2.539 -3.094 ----- RESID 68 (N): -2.445 0.296 ----- -4.215 -3.239 -0.999 RESID 69 (I): -0.120 0.011 -1.909 -2.650 -4.990 -1.335 RESID 70 (R): 0.379 0.575 -1.747 -3.169 -3.606 -0.189 RESID 71 (I): 0.483 -0.168 -3.404 -1.755 -5.629 -0.781 RESID 72 (K): 1.033 -0.055 -2.110 -2.171 -1.761 0.488 RESID 73 (G): 1.244 ----- -3.182 -1.958 ----- 0.277 RESID 74 (L): -0.366 0.181 -2.690 -2.597 -3.753 -0.155 RESID 75 (S): 2.296 -0.014 -3.267 -2.428 -2.778 0.372 RESID 76 (F): -2.254 -0.297 -4.020 -2.202 -2.314 0.101 RESID 77 (S): -0.911 -0.090 ----- -3.613 -2.184 0.123 RESID 78 (V): 0.123 -0.004 -2.299 -1.938 -2.700 0.270 RESID 79 (K): 1.242 -0.391 -1.233 -0.545 -6.464 0.284 RESID 80 (V): -3.564 -0.027 ----- -2.113 -1.591 -0.780 RESID 81 (C): 3.064 0.016 -4.152 -1.528 -4.266 -0.068 RESID 82 (G): 3.574 ----- -5.827 -5.090 ----- -0.175 RESID 83 (E): -5.763 -0.374 -1.998 -0.948 -1.779 -0.336 RESID 84 (R): -3.308 0.303 -2.145 -4.001 -1.502 0.091 RESID 85 (K): -1.685 0.605 -3.520 -3.652 -1.725 -1.098 RESID 86 (C): 8.685 0.150 -4.995 -4.953 -3.355 0.636 RESID 87 (V): 3.360 0.275 -1.864 -2.211 -2.502 -0.322 RESID 88 (L): 1.078 0.079 -1.826 -2.835 -4.213 0.559 RESID 89 (F): -0.929 0.256 -1.168 -3.131 -5.000 0.514 RESID 90 (I): 1.392 -0.492 -3.872 -3.308 -2.755 -0.073 RESID 91 (E): -1.460 -0.194 -2.851 -2.531 -4.396 -1.083 RESID 92 (W): 4.068 -0.349 -3.149 -2.949 -3.209 0.616 RESID 93 (E): 5.594 -0.557 -2.852 -2.645 -4.048 -0.224 RESID 94 (K): -3.454 -0.292 -3.183 -2.048 -4.103 0.060 RESID 95 (K): 2.456 0.023 -2.604 -2.957 -2.957 0.309 RESID 96 (T): 2.537 0.100 -1.534 -1.097 -3.566 0.060 RESID 97 (Y): 1.229 -0.019 -4.267 -3.253 -2.563 -0.093 RESID 98 (Q): 2.538 -0.340 -4.464 -2.741 -2.842 -0.503 RESID 99 (L): 4.152 -0.239 -4.268 -3.414 -2.073 0.034 RESID 100 (D): 1.289 0.303 ----- -4.108 -3.002 0.261 RESID 101 (L): 0.401 0.141 -2.493 -3.585 -2.825 0.473 RESID 102 (F): 0.209 0.362 ----- -3.559 -2.463 0.338 RESID 103 (T): -8.690 0.978 -2.052 -5.352 0.207 -0.775 RESID 104 (A): -6.211 -0.171 -2.054 -2.334 -1.532 -0.378 RESID 105 (L): 1.116 -0.181 -6.875 -2.655 -3.527 0.001 RESID 106 (A): 0.189 -0.192 -0.745 -1.275 -3.009 -0.356 RESID 107 (E): 1.660 0.191 -1.592 -1.275 -2.606 1.070 RESID 108 (E): -3.877 0.206 ----- -2.772 -1.405 -0.111 RESID 109 (K): -2.594 -0.417 -6.298 -1.253 -2.527 0.162 RESID 110 (P): ----- -0.513 -5.006 -1.801 -3.678 ----- RESID 111 (Y): -4.321 -0.391 -1.344 -4.009 -3.461 -2.054 RESID 112 (A): 2.487 -0.242 -3.668 -2.701 -1.851 0.913 RESID 113 (I): -0.305 -0.580 -2.617 0.600 -1.010 0.761 RESID 114 (F): 1.509 0.524 -2.125 -2.748 -1.122 -0.832 RESID 115 (H): -1.007 0.017 -3.049 -2.304 -0.050 0.184 RESID 116 (F): -5.189 -0.066 -1.722 -2.823 -3.419 0.359 RESID 117 (T): 2.045 0.142 ----- -1.911 -3.934 -0.222 RESID 118 (G): -0.495 ----- -4.109 -3.032 ----- -0.422 RESID 119 (P): ----- -0.009 -1.471 -1.397 -2.461 ----- RESID 120 (V): -1.492 -0.405 -2.457 -0.383 -3.585 0.861 RESID 121 (S): -2.069 -0.251 ----- -2.892 -3.477 -0.006 RESID 122 (Y): 0.420 0.035 -3.961 -4.628 -1.488 -0.967 RESID 123 (L): -2.426 -0.203 -1.977 -3.333 -3.452 0.080 RESID 124 (I): 2.208 -0.071 -1.923 -1.945 -2.048 0.093 RESID 125 (R): 0.523 0.120 -2.134 -1.533 -2.191 -0.595 RESID 126 (I): 1.281 -0.117 -6.122 -3.568 -3.669 -0.152 RESID 127 (R): -0.893 -0.131 -1.740 -1.442 -2.078 0.584 RESID 128 (A): 1.567 -0.000 -2.059 -2.382 -3.104 0.150 RESID 129 (A): -0.822 0.219 -1.158 -2.797 -2.868 -0.243 RESID 130 (L): 0.395 0.198 -2.210 -2.957 -2.954 0.179 RESID 131 (K): 0.570 -0.093 -1.562 -2.251 -2.375 0.278 RESID 132 (K): 0.518 -0.013 -4.001 -1.726 -2.548 -0.337 RESID 133 (K): -0.076 0.080 -4.266 -3.233 -1.418 -0.216 RESID 134 (N): -2.997 -0.115 -2.058 -2.057 -3.254 0.177 RESID 135 (Y): -3.768 0.142 0.092 -2.618 -2.742 -0.799 RESID 136 (K): -3.520 -0.011 -3.603 -1.999 -2.506 1.129 RESID 137 (L): 0.177 0.947 -2.513 -3.745 0.247 0.257 RESID 138 (N): 4.684 -0.221 -2.599 -3.419 -6.942 0.553 RESID 139 (Q): -2.249 -0.787 -2.640 -3.030 -4.588 0.539 RESID 140 (Y): 6.778 -0.126 ----- -3.207 -4.621 1.010 RESID 141 (G): 0.434 ----- -6.381 -3.750 ----- -0.315 RESID 142 (L): -0.242 0.156 -5.292 -3.235 -2.460 -1.033 RESID 143 (F): 1.193 0.068 -2.308 -2.797 0.501 0.373 RESID 144 (K): -2.282 -0.223 -2.819 -1.802 -1.289 -0.083 RESID 145 (N): -1.067 -0.304 ----- -1.144 -3.066 0.137 RESID 146 (Q): 2.117 0.115 ----- -3.387 -2.349 0.139 RESID 147 (T): -0.141 0.200 -3.096 -2.957 -1.483 0.289 RESID 148 (L): -0.572 -1.048 -1.828 -2.159 -2.762 -0.051 RESID 149 (V): 2.959 -0.349 -1.742 -1.512 -5.125 -0.067 RESID 150 (P): ----- 0.066 -2.679 -2.457 -5.351 ----- RESID 151 (L): 7.701 -0.199 -1.857 -2.528 0.066 -0.154 RESID 152 (K): 3.743 0.021 -3.064 -3.720 -4.561 0.573 RESID 153 (I): -1.835 0.090 -0.217 -3.281 -0.323 -0.335 RESID 154 (T): -2.607 -0.066 ----- -1.968 -2.219 0.040 RESID 155 (T): -6.665 0.245 -2.927 -3.976 -0.769 -0.395 RESID 156 (E): -0.661 -0.241 ----- -4.429 -2.133 0.362 RESID 157 (K): -0.056 -0.197 -3.073 -1.318 -1.825 -0.086 RESID 158 (E): -1.693 -0.240 -2.908 -3.246 -1.806 -0.655 RESID 159 (L): -0.696 -0.475 -4.750 -2.618 -3.639 -0.549 RESID 160 (I): 0.805 -0.435 -3.641 -2.410 -1.367 -0.759 RESID 161 (K): -2.420 0.053 -1.067 -1.792 -2.256 -1.078 RESID 162 (E): 2.081 -0.127 -2.120 -3.083 -3.677 0.342 RESID 163 (L): -0.779 -0.205 ----- -3.605 -3.098 -0.189 RESID 164 (G): -0.003 ----- -2.059 -2.344 ----- -0.074 RESID 165 (F): 0.358 -0.169 -2.875 -2.714 -3.980 -1.048 RESID 166 (T): 1.904 -0.452 -1.829 -0.256 -3.655 -0.330 RESID 167 (Y): 1.972 -0.520 ----- -0.396 -3.216 0.241 RESID 168 (R): -0.346 0.069 -1.209 -3.769 -1.684 -1.185 RESID 169 (I): 1.624 -0.302 -3.584 1.361 -6.321 0.293 RESID 170 (P): ----- -0.733 -3.805 -0.193 -2.474 ----- RESID 171 (K): -5.661 0.223 -4.871 -3.772 -1.921 0.009 RESID 172 (K): -0.770 -0.014 -2.228 -3.175 -2.730 0.303 RESID 173 (R): 4.334 -0.497 -5.315 -1.691 -1.631 -0.651 DATA CS_STAT_INFO N RMS: 3.041 ppm Count: 166 Average Difference: 0.121 +/- 3.048 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 180 Average Difference: 0.085 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 3.153 ppm Count: 148 Average Difference: 2.854 +/- 1.345 ppm DATA CS_STAT_INFO CA RMS: 2.812 ppm Count: 172 Average Difference: 2.563 +/- 1.160 ppm DATA CS_STAT_INFO CB RMS: 3.123 ppm Count: 164 Average Difference: 2.825 +/- 1.337 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 166 Average Difference: 0.062 +/- 0.563 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.190 121.190 118.592 2.598 RESID 2 (L): HA 4.872 4.872 4.760 0.112 RESID 2 (L): C 171.175 171.175 176.127 -4.952 RESID 2 (L): CA 51.936 51.936 54.898 -2.962 RESID 2 (L): CB 40.888 40.888 42.551 -1.663 RESID 2 (L): H 9.067 9.067 8.309 0.758 RESID 3 (T): N 112.138 112.138 110.533 1.605 RESID 3 (T): HA 4.942 4.942 4.785 0.157 RESID 3 (T): C 172.982 172.982 175.650 -2.668 RESID 3 (T): CA 58.402 58.402 60.018 -1.616 RESID 3 (T): CB 68.621 68.621 71.250 -2.629 RESID 3 (T): H 8.542 8.542 8.038 0.504 RESID 4 (L): N 121.822 121.822 123.741 -1.919 RESID 4 (L): HA 3.981 3.981 4.066 -0.085 RESID 4 (L): C 175.540 175.540 178.317 -2.777 RESID 4 (L): CA 55.906 55.906 58.596 -2.690 RESID 4 (L): CB 37.757 37.757 41.931 -4.174 RESID 4 (L): H 7.674 7.674 8.387 -0.713 RESID 5 (I): N 114.871 114.871 114.707 0.164 RESID 5 (I): HA 3.699 3.699 3.714 -0.015 RESID 5 (I): C 175.606 175.606 177.930 -2.324 RESID 5 (I): CA 61.459 61.459 64.761 -3.302 RESID 5 (I): CB 35.073 35.073 37.036 -1.963 RESID 5 (I): H 7.698 7.698 8.088 -0.390 RESID 6 (Q): N 121.263 121.263 120.102 1.161 RESID 6 (Q): HA 4.026 4.026 4.040 -0.014 RESID 6 (Q): C 175.895 175.895 178.499 -2.604 RESID 6 (Q): CA 56.026 56.026 58.838 -2.812 RESID 6 (Q): CB 26.426 26.426 28.265 -1.839 RESID 6 (Q): H 7.724 7.724 7.902 -0.178 RESID 7 (G): N 106.718 106.718 108.450 -1.732 RESID 7 (G): C 172.052 172.052 176.231 -4.179 RESID 7 (G): CA 44.696 44.696 47.435 -2.739 RESID 7 (G): H 8.613 8.613 8.839 -0.226 RESID 8 (K): N 120.263 120.263 122.272 -2.009 RESID 8 (K): HA 3.764 3.764 4.125 -0.361 RESID 8 (K): C 176.772 176.772 178.464 -1.692 RESID 8 (K): CA 57.835 57.835 58.880 -1.044 RESID 8 (K): CB 29.780 29.780 32.358 -2.578 RESID 8 (K): H 8.402 8.402 8.005 0.397 RESID 9 (K): N 120.310 120.310 120.267 0.043 RESID 9 (K): HA 4.004 4.004 4.158 -0.154 RESID 9 (K): C 177.064 177.064 179.086 -2.022 RESID 9 (K): CA 57.266 57.266 59.721 -2.455 RESID 9 (K): CB 29.788 29.788 32.578 -2.790 RESID 9 (K): H 7.853 7.853 7.861 -0.008 RESID 10 (I): N 121.456 121.456 116.803 4.653 RESID 10 (I): HA 2.761 2.761 3.888 -1.127 RESID 10 (I): C 175.080 175.080 177.712 -2.632 RESID 10 (I): CA 62.706 62.706 64.943 -2.237 RESID 10 (I): CB 34.328 34.328 37.756 -3.428 RESID 10 (I): H 7.932 7.932 8.488 -0.556 RESID 11 (V): N 119.577 119.577 122.239 -2.662 RESID 11 (V): HA 3.172 3.172 3.459 -0.287 RESID 11 (V): C 174.412 174.412 177.823 -3.411 RESID 11 (V): CA 65.427 65.427 67.275 -1.848 RESID 11 (V): CB 28.364 28.364 31.366 -3.002 RESID 11 (V): H 8.082 8.082 8.590 -0.508 RESID 12 (N): N 115.867 115.867 117.543 -1.676 RESID 12 (N): HA 4.289 4.289 4.303 -0.014 RESID 12 (N): CA 53.756 53.756 56.249 -2.493 RESID 12 (N): CB 35.670 35.670 38.173 -2.503 RESID 12 (N): H 7.879 7.879 8.308 -0.429 RESID 13 (H): N 119.426 119.426 119.288 0.138 RESID 13 (H): HA 4.228 4.228 4.288 -0.060 RESID 13 (H): C 175.080 175.080 177.938 -2.858 RESID 13 (H): CA 56.816 56.816 59.862 -3.046 RESID 13 (H): CB 29.333 29.333 30.057 -0.724 RESID 13 (H): H 7.838 7.838 7.879 -0.041 RESID 14 (L): N 115.777 115.777 118.927 -3.150 RESID 14 (L): HA 3.794 3.794 3.935 -0.141 RESID 14 (L): C 176.396 176.396 179.576 -3.180 RESID 14 (L): CA 54.433 54.433 58.317 -3.884 RESID 14 (L): CB 39.472 39.472 41.679 -2.207 RESID 14 (L): H 8.381 8.381 8.676 -0.295 RESID 15 (R): N 115.213 115.213 118.311 -3.098 RESID 15 (R): HA 3.842 3.842 4.066 -0.224 RESID 15 (R): C 173.493 173.493 178.582 -5.089 RESID 15 (R): CA 57.495 57.495 59.156 -1.661 RESID 15 (R): CB 27.320 27.320 29.876 -2.556 RESID 15 (R): H 7.946 7.946 8.609 -0.663 RESID 16 (S): N 108.680 108.680 115.255 -6.575 RESID 16 (S): HA 4.808 4.808 4.307 0.501 RESID 16 (S): C 173.431 173.431 175.144 -1.713 RESID 16 (S): CA 54.776 54.776 61.380 -6.604 RESID 16 (S): CB 61.538 61.538 63.092 -1.554 RESID 16 (S): H 7.020 7.020 7.939 -0.919 RESID 17 (R): N 122.175 122.175 117.611 4.564 RESID 17 (R): HA 4.490 4.490 4.562 -0.072 RESID 17 (R): C 175.623 175.623 174.770 0.853 RESID 17 (R): CA 54.094 54.094 54.446 -0.352 RESID 17 (R): CB 30.153 30.153 30.813 -0.660 RESID 17 (R): H 7.806 7.806 7.505 0.301 RESID 18 (L): N 121.998 121.998 120.649 1.349 RESID 18 (L): HA 4.951 4.951 4.449 0.502 RESID 18 (L): C 173.577 173.577 175.737 -2.160 RESID 18 (L): CA 52.393 52.393 54.891 -2.498 RESID 18 (L): CB 41.783 41.783 43.388 -1.605 RESID 18 (L): H 8.806 8.806 7.406 1.400 RESID 19 (A): N 125.776 125.776 124.413 1.363 RESID 19 (A): HA 5.036 5.036 5.057 -0.021 RESID 19 (A): C 171.092 171.092 175.182 -4.090 RESID 19 (A): CA 48.551 48.551 51.618 -3.067 RESID 19 (A): CB 21.215 21.215 22.278 -1.063 RESID 19 (A): H 8.684 8.684 8.586 0.098 RESID 20 (F): N 113.856 113.856 120.477 -6.621 RESID 20 (F): HA 5.479 5.479 4.955 0.524 RESID 20 (F): C 169.797 169.797 172.988 -3.191 RESID 20 (F): CA 53.416 53.416 55.743 -2.327 RESID 20 (F): CB 39.770 39.770 42.029 -2.259 RESID 20 (F): H 8.827 8.827 9.126 -0.299 RESID 21 (E): N 122.295 122.295 121.639 0.656 RESID 21 (E): HA 4.908 4.908 5.131 -0.223 RESID 21 (E): C 172.052 172.052 174.610 -2.558 RESID 21 (E): CA 52.621 52.621 55.113 -2.492 RESID 21 (E): CB 28.960 28.960 33.045 -4.085 RESID 21 (E): H 7.853 7.853 9.158 -1.305 RESID 22 (Y): N 125.594 125.594 126.672 -1.078 RESID 22 (Y): HA 4.738 4.738 4.976 -0.238 RESID 22 (Y): C 172.070 172.070 175.040 -2.970 RESID 22 (Y): CA 53.301 53.301 56.874 -3.573 RESID 22 (Y): CB 38.353 38.353 40.742 -2.389 RESID 22 (Y): H 8.847 8.847 9.238 -0.391 RESID 23 (N): N 127.898 127.898 127.427 0.471 RESID 23 (N): HA 4.039 4.039 4.080 -0.041 RESID 23 (N): C 172.679 172.679 174.861 -2.182 RESID 23 (N): CA 50.694 50.694 53.741 -3.047 RESID 23 (N): CB 34.179 34.179 37.227 -3.048 RESID 23 (N): H 8.991 8.991 9.226 -0.235 RESID 24 (G): N 103.320 103.320 103.070 0.250 RESID 24 (G): C 170.925 170.925 174.402 -3.477 RESID 24 (G): CA 42.653 42.653 45.100 -2.447 RESID 24 (G): H 8.586 8.586 8.303 0.283 RESID 25 (Q): N 119.296 119.296 120.537 -1.241 RESID 25 (Q): HA 4.505 4.505 4.586 -0.081 RESID 25 (Q): C 170.942 170.942 174.949 -4.007 RESID 25 (Q): CA 50.922 50.922 54.479 -3.557 RESID 25 (Q): CB 28.886 28.886 29.685 -0.799 RESID 25 (Q): H 7.625 7.625 8.073 -0.448 RESID 26 (L): N 124.194 124.194 125.446 -1.252 RESID 26 (L): HA 4.391 4.391 4.601 -0.210 RESID 26 (L): C 173.159 173.159 176.497 -3.338 RESID 26 (L): CA 51.717 51.717 54.501 -2.784 RESID 26 (L): CB 39.248 39.248 42.694 -3.446 RESID 26 (L): H 8.450 8.450 8.632 -0.182 RESID 27 (I): N 130.251 130.251 125.574 4.677 RESID 27 (I): HA 3.932 3.932 4.257 -0.325 RESID 27 (I): C 172.407 172.407 174.341 -1.934 RESID 27 (I): CA 57.041 57.041 58.479 -1.438 RESID 27 (I): CB 33.955 33.955 37.453 -3.498 RESID 27 (I): H 8.914 8.914 9.022 -0.108 RESID 28 (K): N 125.650 125.650 127.665 -2.015 RESID 28 (K): HA 4.057 4.057 4.365 -0.308 RESID 28 (K): C 173.952 173.952 175.781 -1.829 RESID 28 (K): CA 54.553 54.553 56.606 -2.053 RESID 28 (K): CB 30.004 30.004 32.880 -2.876 RESID 28 (K): H 8.231 8.231 8.493 -0.262 RESID 29 (I): N 125.802 125.802 121.482 4.320 RESID 29 (I): HA 4.176 4.176 4.444 -0.268 RESID 29 (I): C 173.075 173.075 174.234 -1.159 RESID 29 (I): CA 57.949 57.949 60.202 -2.253 RESID 29 (I): CB 35.222 35.222 39.360 -4.138 RESID 29 (I): H 8.082 8.082 8.678 -0.596 RESID 30 (L): N 128.750 128.750 124.401 4.349 RESID 30 (L): HA 4.259 4.259 5.009 -0.750 RESID 30 (L): CA 52.280 52.280 52.906 -0.626 RESID 30 (L): CB 39.323 39.323 44.961 -5.638 RESID 30 (L): H 8.980 8.980 8.399 0.581 RESID 31 (S): N 117.327 117.327 115.976 1.351 RESID 31 (S): HA 4.139 4.139 4.264 -0.125 RESID 31 (S): CA 58.966 58.966 61.050 -2.084 RESID 31 (S): CB 60.122 60.122 63.269 -3.147 RESID 31 (S): H 8.651 8.651 8.701 -0.050 RESID 32 (K): N 115.443 115.443 119.825 -4.382 RESID 32 (K): HA 4.219 4.219 4.110 0.109 RESID 32 (K): C 173.389 173.389 177.143 -3.754 RESID 32 (K): CA 55.003 55.003 57.927 -2.924 RESID 32 (K): CB 28.513 28.513 32.215 -3.702 RESID 32 (K): H 8.055 8.055 8.032 0.023 RESID 33 (N): N 118.614 118.614 114.073 4.541 RESID 33 (N): HA 4.907 4.907 4.800 0.107 RESID 33 (N): C 173.322 173.322 173.658 -0.336 RESID 33 (N): CA 49.679 49.679 53.864 -4.185 RESID 33 (N): CB 36.117 36.117 41.510 -5.393 RESID 33 (N): H 7.952 7.952 7.937 0.015 RESID 34 (I): N 119.203 119.203 120.526 -1.323 RESID 34 (I): HA 4.789 4.789 4.624 0.165 RESID 34 (I): C 172.867 172.867 174.670 -1.803 RESID 34 (I): CA 58.169 58.169 60.096 -1.927 RESID 34 (I): CB 37.310 37.310 40.193 -2.883 RESID 34 (I): H 7.425 7.425 7.468 -0.043 RESID 35 (V): N 128.698 128.698 123.873 4.825 RESID 35 (V): HA 4.346 4.346 4.588 -0.242 RESID 35 (V): C 172.386 172.386 174.237 -1.851 RESID 35 (V): CA 57.727 57.727 59.537 -1.810 RESID 35 (V): CB 32.986 32.986 32.886 0.100 RESID 35 (V): H 9.546 9.546 9.104 0.442 RESID 36 (A): N 129.945 129.945 130.183 -0.238 RESID 36 (A): HA 4.573 4.573 4.553 0.020 RESID 36 (A): C 174.036 174.036 176.474 -2.438 RESID 36 (A): CA 50.355 50.355 52.029 -1.673 RESID 36 (A): CB 16.239 16.239 19.232 -2.993 RESID 36 (A): H 8.742 8.742 8.573 0.169 RESID 37 (V): N 116.124 116.124 119.139 -3.015 RESID 37 (V): HA 4.558 4.558 4.471 0.087 RESID 37 (V): C 172.240 172.240 174.435 -2.195 RESID 37 (V): CA 57.153 57.153 60.775 -3.622 RESID 37 (V): CB 30.302 30.302 34.744 -4.442 RESID 37 (V): H 8.395 8.395 8.785 -0.390 RESID 38 (G): N 108.362 108.362 111.099 -2.737 RESID 38 (G): C 171.906 171.906 174.501 -2.595 RESID 38 (G): CA 43.561 43.561 45.778 -2.217 RESID 38 (G): H 8.191 8.191 7.882 0.309 RESID 39 (S): N 116.236 116.236 118.242 -2.006 RESID 39 (S): HA 4.274 4.274 4.155 0.119 RESID 39 (S): CA 58.288 58.288 62.069 -3.781 RESID 39 (S): CB 60.047 60.047 63.077 -3.030 RESID 39 (S): H 8.284 8.284 8.718 -0.434 RESID 40 (L): N 122.630 122.630 120.948 1.682 RESID 40 (L): HA 4.074 4.074 4.092 -0.018 RESID 40 (L): C 178.212 178.212 178.631 -0.419 RESID 40 (L): CA 56.705 56.705 57.840 -1.135 RESID 40 (L): CB 39.994 39.994 40.938 -0.944 RESID 40 (L): H 8.456 8.456 8.255 0.201 RESID 41 (R): N 121.383 121.383 117.609 3.774 RESID 41 (R): HA 3.951 3.951 4.121 -0.170 RESID 41 (R): C 174.245 174.245 177.947 -3.702 RESID 41 (R): CA 56.250 56.250 57.890 -1.640 RESID 41 (R): CB 26.649 26.649 30.195 -3.546 RESID 41 (R): H 6.917 6.917 7.921 -1.004 RESID 42 (R): N 112.879 112.879 117.756 -4.877 RESID 42 (R): HA 3.627 3.627 4.193 -0.566 RESID 42 (R): C 170.006 170.006 175.420 -5.414 RESID 42 (R): CA 54.777 54.777 56.721 -1.944 RESID 42 (R): CB 27.544 27.544 30.804 -3.260 RESID 42 (R): H 6.954 6.954 7.678 -0.724 RESID 43 (E): N 112.553 112.553 114.844 -2.291 RESID 43 (E): HA 3.642 3.642 3.950 -0.308 RESID 43 (E): C 173.159 173.159 174.726 -1.567 RESID 43 (E): CA 54.323 54.323 57.153 -2.830 RESID 43 (E): CB 23.369 23.369 27.363 -3.994 RESID 43 (E): H 7.721 7.721 7.930 -0.209 RESID 44 (E): N 119.124 119.124 118.888 0.236 RESID 44 (E): HA 4.121 4.121 4.482 -0.361 RESID 44 (E): C 172.115 172.115 176.695 -4.580 RESID 44 (E): CA 54.889 54.889 55.002 -0.113 RESID 44 (E): CB 26.202 26.202 31.501 -5.299 RESID 44 (E): H 7.264 7.264 7.995 -0.731 RESID 45 (K): N 115.473 115.473 121.722 -6.249 RESID 45 (K): HA 3.839 3.839 4.164 -0.325 RESID 45 (K): C 174.871 174.871 177.319 -2.448 RESID 45 (K): CA 57.154 57.154 58.649 -1.495 RESID 45 (K): CB 30.451 30.451 33.211 -2.760 RESID 45 (K): H 7.949 7.949 8.608 -0.659 RESID 46 (M): N 115.233 115.233 117.018 -1.785 RESID 46 (M): HA 5.105 5.105 4.691 0.414 RESID 46 (M): C 171.363 171.363 174.767 -3.404 RESID 46 (M): CA 49.675 49.675 53.881 -4.206 RESID 46 (M): CB 31.569 31.569 35.352 -3.783 RESID 46 (M): H 7.650 7.650 7.603 0.047 RESID 47 (L): N 120.733 120.733 121.254 -0.521 RESID 47 (L): HA 4.759 4.759 4.713 0.046 RESID 47 (L): C 171.364 171.364 174.631 -3.267 RESID 47 (L): CA 49.498 49.498 54.150 -4.652 RESID 47 (L): CB 41.335 41.335 45.619 -4.284 RESID 47 (L): H 9.479 9.479 8.809 0.670 RESID 48 (N): N 123.092 123.092 117.576 5.516 RESID 48 (N): HA 4.530 4.530 4.746 -0.216 RESID 48 (N): C 171.112 171.112 173.455 -2.343 RESID 48 (N): CA 53.078 53.078 53.879 -0.801 RESID 48 (N): CB 35.744 35.744 40.757 -5.013 RESID 48 (N): H 10.097 10.097 8.814 1.283 RESID 49 (D): N 119.467 119.467 116.846 2.621 RESID 49 (D): HA 4.250 4.250 5.095 -0.845 RESID 49 (D): CA 48.890 48.890 52.455 -3.564 RESID 49 (D): CB 38.801 38.801 43.381 -4.580 RESID 49 (D): H 7.760 7.760 7.764 -0.004 RESID 50 (V): N 117.395 117.395 121.441 -4.046 RESID 50 (V): HA 4.072 4.072 4.238 -0.166 RESID 50 (V): C 170.089 170.089 174.633 -4.544 RESID 50 (V): CA 59.990 59.990 61.912 -1.922 RESID 50 (V): CB 30.451 30.451 33.130 -2.679 RESID 50 (V): H 7.772 7.772 8.458 -0.686 RESID 51 (D): N 126.344 126.344 128.271 -1.927 RESID 51 (D): HA 5.450 5.450 5.378 0.072 RESID 51 (D): CA 50.585 50.585 53.499 -2.914 RESID 51 (D): CB 40.739 40.739 43.845 -3.106 RESID 51 (D): H 8.604 8.604 8.382 0.222 RESID 52 (L): N 123.955 123.955 121.010 2.945 RESID 52 (L): HA 4.793 4.793 5.061 -0.268 RESID 52 (L): C 170.298 170.298 175.410 -5.112 RESID 52 (L): CA 50.698 50.698 54.946 -4.248 RESID 52 (L): CB 43.572 43.572 45.530 -1.958 RESID 52 (L): H 9.454 9.454 8.753 0.701 RESID 53 (L): N 125.210 125.210 123.112 2.098 RESID 53 (L): HA 4.799 4.799 4.917 -0.118 RESID 53 (L): CA 50.591 50.591 54.671 -4.080 RESID 53 (L): CB 42.901 42.901 43.374 -0.473 RESID 53 (L): H 9.083 9.083 8.810 0.273 RESID 54 (I): N 127.066 127.066 123.518 3.548 RESID 54 (I): HA 4.813 4.813 4.611 0.202 RESID 54 (I): C 172.261 172.261 175.280 -3.019 RESID 54 (I): CA 56.475 56.475 60.600 -4.125 RESID 54 (I): CB 37.012 37.012 38.159 -1.147 RESID 54 (I): H 9.297 9.297 9.272 0.025 RESID 55 (I): N 127.251 127.251 128.470 -1.219 RESID 55 (I): HA 4.679 4.679 4.715 -0.036 RESID 55 (I): C 172.867 172.867 174.989 -2.122 RESID 55 (I): CA 55.457 55.457 60.268 -4.811 RESID 55 (I): CB 32.864 32.864 37.984 -5.120 RESID 55 (I): H 9.243 9.243 8.658 0.585 RESID 56 (V): N 129.261 129.261 125.111 4.150 RESID 56 (V): HA 4.294 4.294 4.509 -0.215 RESID 56 (V): CA 56.583 56.583 58.677 -2.094 RESID 56 (V): CB 30.675 30.675 34.034 -3.359 RESID 56 (V): H 9.175 9.175 8.574 0.601 RESID 57 (P): HA 4.345 4.345 4.429 -0.084 RESID 57 (P): C 173.728 173.728 176.065 -2.337 RESID 57 (P): CA 62.249 62.249 63.536 -1.287 RESID 57 (P): CB 30.015 30.015 32.268 -2.253 RESID 58 (E): N 113.921 113.921 117.818 -3.897 RESID 58 (E): HA 4.729 4.729 4.488 0.241 RESID 58 (E): C 173.180 173.180 176.213 -3.033 RESID 58 (E): CA 51.987 51.987 55.047 -3.060 RESID 58 (E): CB 29.787 29.787 32.636 -2.849 RESID 58 (E): H 6.736 6.736 7.826 -1.090 RESID 59 (K): N 126.244 126.244 123.942 2.302 RESID 59 (K): HA 3.840 3.840 3.901 -0.061 RESID 59 (K): C 176.304 176.304 177.963 -1.659 RESID 59 (K): CA 57.420 57.420 60.303 -2.883 RESID 59 (K): CB 29.558 29.558 32.509 -2.951 RESID 59 (K): H 8.921 8.921 8.675 0.246 RESID 60 (K): N 117.478 117.478 120.121 -2.643 RESID 60 (K): HA 4.180 4.180 3.891 0.289 RESID 60 (K): C 174.224 174.224 178.165 -3.941 RESID 60 (K): CA 55.838 55.838 58.886 -3.048 RESID 60 (K): CB 28.886 28.886 31.282 -2.396 RESID 60 (K): H 8.956 8.956 8.044 0.912 RESID 61 (L): N 115.179 115.179 117.721 -2.542 RESID 61 (L): HA 4.181 4.181 3.591 0.590 RESID 61 (L): C 175.686 175.686 179.021 -3.335 RESID 61 (L): CA 52.429 52.429 57.054 -4.625 RESID 61 (L): CB 39.397 39.397 41.220 -1.823 RESID 61 (L): H 7.313 7.313 7.623 -0.310 RESID 62 (L): N 119.327 119.327 119.034 0.293 RESID 62 (L): HA 3.760 3.760 3.890 -0.130 RESID 62 (L): CA 56.715 56.715 58.049 -1.334 RESID 62 (L): CB 39.077 39.077 42.038 -2.961 RESID 62 (L): H 7.326 7.326 7.561 -0.235 RESID 63 (K): N 114.038 114.038 116.492 -2.454 RESID 63 (K): HA 3.924 3.924 4.105 -0.181 RESID 63 (K): C 172.679 172.679 178.791 -6.112 RESID 63 (K): CA 55.159 55.159 58.401 -3.242 RESID 63 (K): CB 28.886 28.886 31.812 -2.926 RESID 63 (K): H 8.123 8.123 7.854 0.269 RESID 64 (H): N 114.797 114.797 119.011 -4.214 RESID 64 (H): HA 4.466 4.466 4.476 -0.010 RESID 64 (H): C 173.618 173.618 176.164 -2.546 RESID 64 (H): CA 53.573 53.573 57.184 -3.611 RESID 64 (H): CB 30.461 30.461 30.460 0.001 RESID 64 (H): H 7.601 7.601 7.749 -0.148 RESID 65 (V): N 118.174 118.174 115.694 2.480 RESID 65 (V): HA 2.901 2.901 3.307 -0.406 RESID 65 (V): C 173.605 173.605 176.403 -2.798 RESID 65 (V): CA 63.760 63.760 64.182 -0.422 RESID 65 (V): CB 28.195 28.195 30.770 -2.575 RESID 65 (V): H 6.850 6.850 7.035 -0.185 RESID 66 (L): N 114.018 114.018 120.387 -6.369 RESID 66 (L): HA 4.141 4.141 4.221 -0.080 RESID 66 (L): C 175.101 175.101 176.959 -1.858 RESID 66 (L): CA 55.851 55.851 57.907 -2.056 RESID 66 (L): CB 34.775 34.775 39.096 -4.321 RESID 66 (L): H 8.703 8.703 7.314 1.389 RESID 67 (P): HA 4.439 4.439 4.229 0.210 RESID 67 (P): C 173.863 173.863 176.852 -2.989 RESID 67 (P): CA 62.646 62.646 65.289 -2.643 RESID 67 (P): CB 28.880 28.880 32.012 -3.132 RESID 68 (N): N 111.480 111.480 113.474 -1.994 RESID 68 (N): HA 5.252 5.252 4.889 0.363 RESID 68 (N): CA 48.600 48.600 53.238 -4.638 RESID 68 (N): CB 38.353 38.353 41.299 -2.946 RESID 68 (N): H 7.011 7.011 7.884 -0.873 RESID 69 (I): N 122.641 122.641 122.661 -0.020 RESID 69 (I): HA 4.544 4.544 4.487 0.057 RESID 69 (I): C 171.509 171.509 173.533 -2.024 RESID 69 (I): CA 57.205 57.205 59.963 -2.758 RESID 69 (I): CB 36.580 36.580 41.018 -4.438 RESID 69 (I): H 7.151 7.151 8.497 -1.346 RESID 70 (R): N 126.375 126.375 126.377 -0.002 RESID 70 (R): HA 4.755 4.755 4.408 0.347 RESID 70 (R): C 171.802 171.802 173.855 -2.053 RESID 70 (R): CA 50.857 50.857 53.781 -2.924 RESID 70 (R): CB 30.675 30.675 35.311 -4.636 RESID 70 (R): H 8.945 8.945 9.135 -0.190 RESID 71 (I): N 119.088 119.088 119.215 -0.127 RESID 71 (I): HA 4.634 4.634 4.736 -0.102 RESID 71 (I): C 172.804 172.804 176.043 -3.239 RESID 71 (I): CA 57.418 57.418 59.789 -2.371 RESID 71 (I): CB 36.346 36.346 41.607 -5.261 RESID 71 (I): H 7.580 7.580 8.805 -1.225 RESID 72 (K): N 128.132 128.132 127.478 0.654 RESID 72 (K): HA 4.207 4.207 4.251 -0.044 RESID 72 (K): C 174.871 174.871 177.370 -2.499 RESID 72 (K): CA 54.932 54.932 56.804 -1.872 RESID 72 (K): CB 29.777 29.777 31.008 -1.231 RESID 72 (K): H 8.617 8.617 8.345 0.272 RESID 73 (G): N 113.270 113.270 112.346 0.924 RESID 73 (G): C 171.071 171.071 173.512 -2.441 RESID 73 (G): CA 43.606 43.606 45.613 -2.007 RESID 73 (G): H 8.858 8.858 8.830 0.028 RESID 74 (L): N 119.818 119.818 119.732 0.086 RESID 74 (L): HA 4.930 4.930 4.643 0.287 RESID 74 (L): C 173.034 173.034 175.090 -2.056 RESID 74 (L): CA 51.310 51.310 53.982 -2.672 RESID 74 (L): CB 42.454 42.454 45.845 -3.391 RESID 74 (L): H 7.421 7.421 7.533 -0.112 RESID 75 (S): N 119.707 119.707 117.031 2.676 RESID 75 (S): HA 4.681 4.681 4.428 0.253 RESID 75 (S): C 170.361 170.361 173.261 -2.900 RESID 75 (S): CA 55.617 55.617 57.110 -1.493 RESID 75 (S): CB 61.050 61.050 63.707 -2.657 RESID 75 (S): H 8.965 8.965 8.486 0.479 RESID 76 (F): N 118.818 118.818 122.272 -3.454 RESID 76 (F): HA 5.705 5.705 5.958 -0.253 RESID 76 (F): C 170.716 170.716 174.592 -3.876 RESID 76 (F): CA 53.118 53.118 54.824 -1.706 RESID 76 (F): CB 40.217 40.217 42.154 -1.937 RESID 76 (F): H 8.069 8.069 7.825 0.244 RESID 77 (S): N 114.348 114.348 114.581 -0.233 RESID 77 (S): HA 4.735 4.735 4.935 -0.200 RESID 77 (S): CA 53.572 53.572 57.827 -4.255 RESID 77 (S): CB 63.312 63.312 65.997 -2.685 RESID 77 (S): H 8.976 8.976 8.985 -0.009 RESID 78 (V): N 124.421 124.421 123.992 0.429 RESID 78 (V): HA 4.235 4.235 4.189 0.046 RESID 78 (V): C 173.326 173.326 175.372 -2.046 RESID 78 (V): CA 59.921 59.921 61.782 -1.861 RESID 78 (V): CB 30.004 30.004 32.970 -2.966 RESID 78 (V): H 8.941 8.941 8.744 0.197 RESID 79 (K): N 129.422 129.422 128.582 0.840 RESID 79 (K): HA 4.398 4.398 4.833 -0.435 RESID 79 (K): C 173.702 173.702 174.327 -0.625 RESID 79 (K): CA 54.028 54.028 54.553 -0.525 RESID 79 (K): CB 30.010 30.010 36.813 -6.803 RESID 79 (K): H 9.177 9.177 8.934 0.243 RESID 80 (V): N 116.181 116.181 119.850 -3.669 RESID 80 (V): HA 4.261 4.261 4.298 -0.037 RESID 80 (V): CA 58.560 58.560 60.525 -1.965 RESID 80 (V): CB 32.060 32.060 35.195 -3.135 RESID 80 (V): H 7.542 7.542 8.343 -0.801 RESID 81 (C): N 126.647 126.647 126.265 0.382 RESID 81 (C): HA 4.683 4.683 4.751 -0.068 RESID 81 (C): C 169.797 169.797 173.870 -4.073 RESID 81 (C): CA 56.513 56.513 57.680 -1.167 RESID 81 (C): CB 25.931 25.931 30.553 -4.622 RESID 81 (C): H 8.934 8.934 8.794 0.140 RESID 82 (G): N 117.876 117.876 115.602 2.274 RESID 82 (G): C 168.878 168.878 174.825 -5.947 RESID 82 (G): CA 41.560 41.560 46.596 -5.036 RESID 82 (G): H 8.044 8.044 8.663 -0.619 RESID 83 (E): N 116.633 116.633 120.924 -4.291 RESID 83 (E): HA 3.968 3.968 4.465 -0.497 RESID 83 (E): C 175.936 175.936 177.457 -1.521 RESID 83 (E): CA 56.749 56.749 57.229 -0.480 RESID 83 (E): CB 28.196 28.196 29.829 -1.633 RESID 83 (E): H 8.286 8.286 8.714 -0.428 RESID 84 (R): N 113.342 113.342 118.270 -4.928 RESID 84 (R): HA 4.848 4.848 4.497 0.351 RESID 84 (R): C 173.430 173.430 175.496 -2.066 RESID 84 (R): CA 51.314 51.314 55.269 -3.955 RESID 84 (R): CB 29.334 29.334 30.980 -1.646 RESID 84 (R): H 8.366 8.366 8.135 0.231 RESID 85 (K): N 119.067 119.067 120.342 -1.275 RESID 85 (K): HA 5.200 5.200 4.572 0.628 RESID 85 (K): C 172.031 172.031 175.381 -3.350 RESID 85 (K): CA 52.900 52.900 56.455 -3.555 RESID 85 (K): CB 32.729 32.729 34.275 -1.546 RESID 85 (K): H 6.794 6.794 7.938 -1.144 RESID 86 (C): N 127.355 127.355 119.916 7.439 RESID 86 (C): HA 4.926 4.926 4.668 0.258 RESID 86 (C): C 168.043 168.043 172.349 -4.306 RESID 86 (C): CA 53.124 53.124 56.925 -3.800 RESID 86 (C): CB 28.422 28.422 30.582 -2.160 RESID 86 (C): H 9.257 9.257 8.661 0.596 RESID 87 (V): N 125.351 125.351 126.033 -0.682 RESID 87 (V): HA 4.705 4.705 4.472 0.233 RESID 87 (V): C 171.864 171.864 173.610 -1.746 RESID 87 (V): CA 59.016 59.016 61.655 -2.639 RESID 87 (V): CB 31.144 31.144 34.402 -3.258 RESID 87 (V): H 8.627 8.627 8.829 -0.202 RESID 88 (L): N 127.342 127.342 126.124 1.218 RESID 88 (L): HA 5.324 5.324 5.307 0.017 RESID 88 (L): C 172.992 172.992 174.734 -1.742 RESID 88 (L): CA 50.172 50.172 53.276 -3.104 RESID 88 (L): CB 42.700 42.700 46.925 -4.225 RESID 88 (L): H 9.566 9.566 8.979 0.587 RESID 89 (F): N 119.585 119.585 119.561 0.024 RESID 89 (F): HA 5.605 5.605 5.283 0.322 RESID 89 (F): C 174.224 174.224 175.444 -1.220 RESID 89 (F): CA 53.119 53.119 56.780 -3.661 RESID 89 (F): CB 37.031 37.031 42.771 -5.740 RESID 89 (F): H 8.928 8.928 8.608 0.320 RESID 90 (I): N 118.580 118.580 116.369 2.211 RESID 90 (I): HA 5.129 5.129 5.590 -0.461 RESID 90 (I): C 170.904 170.904 174.305 -3.401 RESID 90 (I): CA 56.296 56.296 59.775 -3.479 RESID 90 (I): CB 38.617 38.617 42.132 -3.515 RESID 90 (I): H 9.351 9.351 9.469 -0.118 RESID 91 (E): N 122.976 122.976 126.176 -3.200 RESID 91 (E): HA 5.160 5.160 5.394 -0.234 RESID 91 (E): C 172.867 172.867 174.486 -1.619 RESID 91 (E): CA 52.217 52.217 54.986 -2.769 RESID 91 (E): CB 27.975 27.975 34.041 -6.066 RESID 91 (E): H 8.149 8.149 9.420 -1.271 RESID 92 (W): N 126.743 126.743 124.215 2.528 RESID 92 (W): HA 4.850 4.850 5.020 -0.170 RESID 92 (W): C 172.240 172.240 175.189 -2.949 RESID 92 (W): CA 53.806 53.806 57.418 -3.612 RESID 92 (W): CB 28.662 28.662 31.118 -2.456 RESID 92 (W): H 9.313 9.313 8.766 0.547 RESID 93 (E): N 126.797 126.797 121.559 5.238 RESID 93 (E): HA 3.474 3.474 3.894 -0.420 RESID 93 (E): C 172.908 172.908 176.003 -3.095 RESID 93 (E): CA 54.477 54.477 57.428 -2.951 RESID 93 (E): CB 24.124 24.124 28.716 -4.592 RESID 93 (E): H 8.797 8.797 9.227 -0.430 RESID 94 (K): N 108.122 108.122 111.059 -2.937 RESID 94 (K): HA 3.698 3.698 3.946 -0.248 RESID 94 (K): C 172.637 172.637 175.962 -3.325 RESID 94 (K): CA 55.159 55.159 57.412 -2.253 RESID 94 (K): CB 26.840 26.840 30.418 -3.578 RESID 94 (K): H 8.537 8.537 8.684 -0.147 RESID 95 (K): N 120.999 120.999 119.325 1.674 RESID 95 (K): HA 4.560 4.560 4.456 0.104 RESID 95 (K): C 171.572 171.572 174.627 -3.055 RESID 95 (K): CA 51.985 51.985 55.092 -3.107 RESID 95 (K): CB 32.730 32.730 34.960 -2.230 RESID 95 (K): H 7.820 7.820 7.531 0.289 RESID 96 (T): N 115.342 115.342 113.307 2.035 RESID 96 (T): HA 5.254 5.254 5.085 0.169 RESID 96 (T): C 171.518 171.518 173.043 -1.525 RESID 96 (T): CA 58.781 58.781 60.190 -1.409 RESID 96 (T): CB 67.391 67.391 71.241 -3.850 RESID 96 (T): H 7.781 7.781 7.685 0.096 RESID 97 (Y): N 123.430 123.430 121.902 1.528 RESID 97 (Y): HA 4.760 4.760 4.853 -0.093 RESID 97 (Y): C 170.444 170.444 174.485 -4.041 RESID 97 (Y): CA 53.354 53.354 56.748 -3.393 RESID 97 (Y): CB 39.756 39.756 41.947 -2.191 RESID 97 (Y): H 9.020 9.020 9.287 -0.267 RESID 98 (Q): N 122.635 122.635 119.875 2.760 RESID 98 (Q): HA 4.656 4.656 4.803 -0.147 RESID 98 (Q): C 169.901 169.901 174.039 -4.138 RESID 98 (Q): CA 52.894 52.894 55.242 -2.348 RESID 98 (Q): CB 27.974 27.974 31.017 -3.042 RESID 98 (Q): H 8.695 8.695 9.117 -0.422 RESID 99 (L): N 130.510 130.510 126.172 4.338 RESID 99 (L): HA 4.959 4.959 5.092 -0.133 RESID 99 (L): C 169.895 169.895 174.147 -4.252 RESID 99 (L): CA 50.180 50.180 53.402 -3.222 RESID 99 (L): CB 43.146 43.146 45.018 -1.872 RESID 99 (L): H 9.206 9.206 8.911 0.295 RESID 100 (D): N 129.093 129.093 127.282 1.811 RESID 100 (D): HA 5.105 5.105 4.733 0.372 RESID 100 (D): CA 49.501 49.501 53.570 -4.069 RESID 100 (D): CB 39.994 39.994 43.296 -3.302 RESID 100 (D): H 9.060 9.060 8.821 0.239 RESID 101 (L): N 119.756 119.756 119.877 -0.121 RESID 101 (L): HA 5.192 5.192 5.241 -0.049 RESID 101 (L): C 171.718 171.718 174.006 -2.288 RESID 101 (L): CA 49.501 49.501 53.134 -3.633 RESID 101 (L): CB 42.006 42.006 45.097 -3.091 RESID 101 (L): H 8.536 8.536 7.980 0.556 RESID 102 (F): N 119.803 119.803 118.625 1.178 RESID 102 (F): HA 5.324 5.324 5.042 0.282 RESID 102 (F): CA 52.215 52.215 56.011 -3.796 RESID 102 (F): CB 39.528 39.528 42.636 -3.108 RESID 102 (F): H 8.733 8.733 8.548 0.185 RESID 103 (T): N 107.681 107.681 116.048 -8.367 RESID 103 (T): HA 5.646 5.646 4.754 0.892 RESID 103 (T): C 172.052 172.052 174.043 -1.991 RESID 103 (T): CA 55.611 55.611 61.263 -5.652 RESID 103 (T): CB 69.217 69.217 69.280 -0.063 RESID 103 (T): H 7.940 7.940 8.354 -0.414 RESID 104 (A): N 121.958 121.958 129.548 -7.590 RESID 104 (A): HA 4.573 4.573 4.849 -0.276 RESID 104 (A): C 172.992 172.992 174.965 -1.973 RESID 104 (A): CA 47.683 47.683 50.189 -2.506 RESID 104 (A): CB 20.951 20.951 22.759 -1.808 RESID 104 (A): H 8.651 8.651 9.266 -0.615 RESID 105 (L): N 120.296 120.296 119.511 0.785 RESID 105 (L): HA 4.934 4.934 5.042 -0.108 RESID 105 (L): C 172.031 172.031 178.120 -6.089 RESID 105 (L): CA 50.859 50.859 52.904 -2.045 RESID 105 (L): CB 40.201 40.201 43.744 -3.543 RESID 105 (L): H 8.351 8.351 9.113 -0.762 RESID 106 (A): N 124.152 124.152 123.732 0.420 RESID 106 (A): HA 3.827 3.827 3.977 -0.150 RESID 106 (A): C 178.338 178.338 177.935 0.403 RESID 106 (A): CA 54.032 54.032 55.232 -1.200 RESID 106 (A): CB 15.507 15.507 18.607 -3.100 RESID 106 (A): H 8.068 8.068 8.232 -0.165 RESID 107 (E): N 115.897 115.897 114.576 1.321 RESID 107 (E): HA 4.261 4.261 4.076 0.185 RESID 107 (E): C 174.892 174.892 176.957 -2.065 RESID 107 (E): CA 56.292 56.292 57.783 -1.492 RESID 107 (E): CB 26.159 26.159 29.136 -2.977 RESID 107 (E): H 9.664 9.664 8.667 0.997 RESID 108 (E): N 115.684 115.684 119.383 -3.699 RESID 108 (E): HA 4.512 4.512 4.034 0.478 RESID 108 (E): CA 52.671 52.671 56.767 -4.096 RESID 108 (E): CB 27.747 27.747 29.706 -1.959 RESID 108 (E): H 7.632 7.632 7.839 -0.207 RESID 109 (K): N 119.324 119.324 122.080 -2.756 RESID 109 (K): HA 3.843 3.843 4.068 -0.225 RESID 109 (K): C 169.839 169.839 175.966 -6.127 RESID 109 (K): CA 60.592 60.592 61.639 -1.047 RESID 109 (K): CB 28.655 28.655 30.783 -2.128 RESID 109 (K): H 7.552 7.552 7.740 -0.188 RESID 110 (P): HA 3.925 3.925 4.397 -0.472 RESID 110 (P): C 174.285 174.285 179.269 -4.984 RESID 110 (P): CA 63.998 63.998 65.961 -1.963 RESID 110 (P): CB 27.747 27.747 31.329 -3.582 RESID 111 (Y): N 114.378 114.378 118.950 -4.572 RESID 111 (Y): HA 3.830 3.830 4.279 -0.449 RESID 111 (Y): C 176.584 176.584 177.981 -1.397 RESID 111 (Y): CA 56.745 56.745 60.428 -3.683 RESID 111 (Y): CB 33.638 33.638 37.202 -3.564 RESID 111 (Y): H 6.388 6.388 8.248 -1.860 RESID 112 (A): N 124.190 124.190 122.434 1.756 RESID 112 (A): HA 3.899 3.899 4.107 -0.208 RESID 112 (A): C 176.208 176.208 179.696 -3.488 RESID 112 (A): CA 52.667 52.667 55.354 -2.687 RESID 112 (A): CB 16.420 16.420 18.426 -2.006 RESID 112 (A): H 8.620 8.620 8.871 -0.251 RESID 113 (I): N 118.663 118.663 119.191 -0.528 RESID 113 (I): HA 3.326 3.326 3.894 -0.568 RESID 113 (I): C 175.477 175.477 178.521 -3.044 RESID 113 (I): CA 64.221 64.221 63.737 0.484 RESID 113 (I): CB 35.664 35.664 36.768 -1.104 RESID 113 (I): H 8.640 8.640 8.449 0.191 RESID 114 (F): N 121.946 121.946 121.600 0.346 RESID 114 (F): HA 4.550 4.550 4.141 0.409 RESID 114 (F): C 175.372 175.372 177.193 -1.821 RESID 114 (F): CA 59.451 59.451 61.623 -2.172 RESID 114 (F): CB 37.723 37.723 38.564 -0.841 RESID 114 (F): H 7.777 7.777 8.643 -0.866 RESID 115 (H): N 118.270 118.270 119.081 -0.811 RESID 115 (H): HA 3.920 3.920 3.896 0.024 RESID 115 (H): C 174.328 174.328 176.869 -2.541 RESID 115 (H): CA 57.425 57.425 59.480 -2.055 RESID 115 (H): CB 30.010 30.010 30.207 -0.197 RESID 115 (H): H 8.276 8.276 8.058 0.218 RESID 116 (F): N 109.884 109.884 114.099 -4.215 RESID 116 (F): HA 4.440 4.440 4.457 -0.017 RESID 116 (F): C 174.850 174.850 176.647 -1.797 RESID 116 (F): CA 57.199 57.199 59.621 -2.422 RESID 116 (F): CB 34.997 34.997 38.399 -3.402 RESID 116 (F): H 8.614 8.614 8.195 0.419 RESID 117 (T): N 116.995 116.995 115.433 1.562 RESID 117 (T): HA 4.309 4.309 4.066 0.243 RESID 117 (T): CA 64.224 64.224 65.927 -1.703 RESID 117 (T): CB 65.341 65.341 69.209 -3.868 RESID 117 (T): H 7.623 7.623 7.741 -0.118 RESID 118 (G): N 106.807 106.807 106.627 0.180 RESID 118 (G): C 167.625 167.625 171.679 -4.054 RESID 118 (G): CA 41.569 41.569 44.728 -3.159 RESID 118 (G): H 6.897 6.897 7.725 -0.828 RESID 119 (P): HA 4.668 4.668 4.621 0.047 RESID 119 (P): C 174.690 174.690 176.211 -1.521 RESID 119 (P): CA 60.373 60.373 62.202 -1.829 RESID 119 (P): CB 32.051 32.051 33.606 -1.555 RESID 120 (V): N 122.263 122.263 125.683 -3.420 RESID 120 (V): HA 3.025 3.025 3.412 -0.387 RESID 120 (V): C 174.670 174.670 177.089 -2.419 RESID 120 (V): CA 64.901 64.901 65.186 -0.285 RESID 120 (V): CB 28.422 28.422 31.776 -3.354 RESID 120 (V): H 9.418 9.418 8.610 0.808 RESID 121 (S): N 113.164 113.164 114.834 -1.670 RESID 121 (S): HA 3.815 3.815 4.064 -0.249 RESID 121 (S): CA 58.791 58.791 61.844 -3.053 RESID 121 (S): CB 58.548 58.548 62.298 -3.751 RESID 121 (S): H 8.380 8.380 8.359 0.021 RESID 122 (Y): N 124.525 124.525 122.474 2.051 RESID 122 (Y): HA 4.177 4.177 4.089 0.088 RESID 122 (Y): C 173.262 173.262 177.164 -3.902 RESID 122 (Y): CA 56.524 56.524 61.532 -5.008 RESID 122 (Y): CB 36.811 36.811 38.151 -1.340 RESID 122 (Y): H 6.441 6.441 7.587 -1.146 RESID 123 (L): N 117.017 117.017 119.019 -2.002 RESID 123 (L): HA 3.506 3.506 3.698 -0.192 RESID 123 (L): C 176.772 176.772 178.855 -2.083 RESID 123 (L): CA 54.702 54.702 57.807 -3.105 RESID 123 (L): CB 37.952 37.952 41.160 -3.208 RESID 123 (L): H 7.416 7.416 7.088 0.328 RESID 124 (I): N 117.820 117.820 118.730 -0.910 RESID 124 (I): HA 3.502 3.502 3.568 -0.066 RESID 124 (I): C 175.957 175.957 178.470 -2.513 RESID 124 (I): CA 62.871 62.871 63.950 -1.079 RESID 124 (I): CB 35.225 35.225 35.940 -0.715 RESID 124 (I): H 8.440 8.440 7.955 0.485 RESID 125 (R): N 120.740 120.740 119.298 1.442 RESID 125 (R): HA 4.103 4.103 3.960 0.143 RESID 125 (R): C 176.813 176.813 179.017 -2.204 RESID 125 (R): CA 56.973 56.973 58.362 -1.389 RESID 125 (R): CB 27.288 27.288 29.249 -1.961 RESID 125 (R): H 7.086 7.086 7.644 -0.558 RESID 126 (I): N 122.126 122.126 121.014 1.112 RESID 126 (I): HA 3.413 3.413 3.372 0.041 RESID 126 (I): C 171.718 171.718 177.972 -6.254 RESID 126 (I): CA 59.917 59.917 64.010 -4.093 RESID 126 (I): CB 33.627 33.627 36.965 -3.338 RESID 126 (I): H 7.811 7.811 7.788 0.023 RESID 127 (R): N 119.063 119.063 119.460 -0.397 RESID 127 (R): HA 3.913 3.913 3.928 -0.015 RESID 127 (R): C 177.001 177.001 179.085 -2.084 RESID 127 (R): CA 57.659 57.659 58.870 -1.211 RESID 127 (R): CB 27.521 27.521 29.231 -1.710 RESID 127 (R): H 8.807 8.807 8.418 0.389 RESID 128 (A): N 122.268 122.268 121.302 0.966 RESID 128 (A): HA 4.182 4.182 4.171 0.011 RESID 128 (A): C 177.502 177.502 179.607 -2.105 RESID 128 (A): CA 52.443 52.443 54.796 -2.353 RESID 128 (A): CB 15.059 15.059 18.090 -3.031 RESID 128 (A): H 7.987 7.987 7.989 -0.002 RESID 129 (A): N 121.273 121.273 122.037 -0.764 RESID 129 (A): HA 4.265 4.265 4.065 0.200 RESID 129 (A): C 178.735 178.735 179.922 -1.187 RESID 129 (A): CA 52.226 52.226 55.074 -2.848 RESID 129 (A): CB 15.512 15.512 18.427 -2.915 RESID 129 (A): H 7.528 7.528 7.877 -0.349 RESID 130 (L): N 118.557 118.557 118.112 0.445 RESID 130 (L): HA 4.205 4.205 3.982 0.223 RESID 130 (L): C 177.106 177.106 179.458 -2.352 RESID 130 (L): CA 54.709 54.709 58.051 -3.342 RESID 130 (L): CB 38.618 38.618 41.553 -2.935 RESID 130 (L): H 8.388 8.388 8.590 -0.202 RESID 131 (K): N 121.673 121.673 120.167 1.506 RESID 131 (K): HA 4.271 4.271 4.072 0.199 RESID 131 (K): C 177.440 177.440 179.162 -1.722 RESID 131 (K): CA 56.753 56.753 59.102 -2.349 RESID 131 (K): CB 29.557 29.557 32.056 -2.499 RESID 131 (K): H 8.325 8.325 8.145 0.180 RESID 132 (K): N 117.933 117.933 117.490 0.443 RESID 132 (K): HA 4.158 4.158 4.210 -0.052 RESID 132 (K): C 174.642 174.642 178.512 -3.870 RESID 132 (K): CA 56.065 56.065 57.637 -1.572 RESID 132 (K): CB 29.557 29.557 32.214 -2.657 RESID 132 (K): H 7.342 7.342 7.717 -0.375 RESID 133 (K): N 116.405 116.405 116.663 -0.258 RESID 133 (K): HA 4.417 4.417 4.336 0.081 RESID 133 (K): C 171.781 171.781 176.400 -4.619 RESID 133 (K): CA 52.443 52.443 55.942 -3.499 RESID 133 (K): CB 30.465 30.465 32.674 -2.209 RESID 133 (K): H 7.373 7.373 7.617 -0.244 RESID 134 (N): N 112.355 112.355 115.763 -3.408 RESID 134 (N): HA 4.339 4.339 4.335 0.004 RESID 134 (N): C 171.133 171.133 172.946 -1.813 RESID 134 (N): CA 51.993 51.993 54.019 -2.026 RESID 134 (N): CB 34.091 34.091 36.896 -2.805 RESID 134 (N): H 7.969 7.969 7.956 0.013 RESID 135 (Y): N 114.995 114.995 118.704 -3.709 RESID 135 (Y): HA 5.705 5.705 5.534 0.171 RESID 135 (Y): C 173.556 173.556 174.359 -0.803 RESID 135 (Y): CA 53.351 53.351 56.106 -2.756 RESID 135 (Y): CB 39.756 39.756 42.868 -3.112 RESID 135 (Y): H 7.748 7.748 8.490 -0.742 RESID 136 (K): N 121.899 121.899 122.464 -0.565 RESID 136 (K): HA 4.636 4.636 4.804 -0.168 RESID 136 (K): C 170.632 170.632 174.753 -4.121 RESID 136 (K): CA 52.452 52.452 54.811 -2.359 RESID 136 (K): CB 33.182 33.182 35.744 -2.562 RESID 136 (K): H 9.319 9.319 8.913 0.406 RESID 137 (L): N 126.698 126.698 127.378 -0.680 RESID 137 (L): HA 5.372 5.372 4.681 0.691 RESID 137 (L): C 172.679 172.679 175.916 -3.237 RESID 137 (L): CA 50.631 50.631 54.557 -3.926 RESID 137 (L): CB 44.069 44.069 43.398 0.671 RESID 137 (L): H 8.856 8.856 8.740 0.116 RESID 138 (N): N 125.299 125.299 122.314 2.985 RESID 138 (N): HA 4.750 4.750 5.022 -0.272 RESID 138 (N): C 172.198 172.198 174.796 -2.598 RESID 138 (N): CA 49.727 49.727 52.560 -2.833 RESID 138 (N): CB 35.446 35.446 42.248 -6.801 RESID 138 (N): H 8.856 8.856 8.672 0.184 RESID 139 (Q): N 116.462 116.462 118.896 -2.434 RESID 139 (Q): HA 3.538 3.538 4.055 -0.517 RESID 139 (Q): C 171.363 171.363 175.364 -4.001 RESID 139 (Q): CA 54.480 54.480 58.198 -3.718 RESID 139 (Q): CB 23.668 23.668 28.526 -4.858 RESID 139 (Q): H 9.317 9.317 8.681 0.636 RESID 140 (Y): N 120.138 120.138 114.234 5.904 RESID 140 (Y): HA 4.507 4.507 4.494 0.013 RESID 140 (Y): CA 54.480 54.480 57.526 -3.046 RESID 140 (Y): CB 35.452 35.452 38.932 -3.480 RESID 140 (Y): H 8.590 8.590 7.228 1.362 RESID 141 (G): N 105.529 105.529 104.532 0.997 RESID 141 (G): C 165.370 165.370 171.903 -6.533 RESID 141 (G): CA 41.566 41.566 45.105 -3.539 RESID 141 (G): H 7.236 7.236 7.512 -0.276 RESID 142 (L): N 119.237 119.237 120.387 -1.150 RESID 142 (L): HA 4.947 4.947 5.295 -0.348 RESID 142 (L): C 169.860 169.860 175.070 -5.210 RESID 142 (L): CA 50.180 50.180 53.196 -3.016 RESID 142 (L): CB 42.700 42.700 45.350 -2.651 RESID 142 (L): H 7.516 7.516 8.636 -1.120 RESID 143 (F): N 122.506 122.506 124.018 -1.512 RESID 143 (F): HA 5.096 5.096 5.225 -0.129 RESID 143 (F): C 172.470 172.470 175.342 -2.872 RESID 143 (F): CA 53.571 53.571 56.932 -3.361 RESID 143 (F): CB 40.430 40.430 40.402 0.028 RESID 143 (F): H 9.403 9.403 9.723 -0.320 RESID 144 (K): N 122.899 122.899 125.828 -2.929 RESID 144 (K): HA 4.683 4.683 4.562 0.121 RESID 144 (K): C 174.224 174.224 177.036 -2.812 RESID 144 (K): CA 52.670 52.670 54.513 -1.843 RESID 144 (K): CB 31.598 31.598 32.744 -1.146 RESID 144 (K): H 8.931 8.931 9.200 -0.269 RESID 145 (N): N 126.562 126.562 127.260 -0.698 RESID 145 (N): HA 4.250 4.250 4.501 -0.251 RESID 145 (N): CA 53.223 53.223 54.176 -0.953 RESID 145 (N): CB 34.577 34.577 37.250 -2.673 RESID 145 (N): H 9.225 9.225 8.964 0.261 RESID 146 (Q): N 112.109 112.109 109.920 2.189 RESID 146 (Q): HA 3.990 3.990 4.058 -0.068 RESID 146 (Q): CA 54.316 54.316 57.664 -3.348 RESID 146 (Q): CB 25.019 25.019 28.084 -3.066 RESID 146 (Q): H 8.869 8.869 8.677 0.192 RESID 147 (T): N 116.974 116.974 117.374 -0.400 RESID 147 (T): HA 4.560 4.560 4.489 0.071 RESID 147 (T): C 170.444 170.444 173.561 -3.117 RESID 147 (T): CA 59.235 59.235 62.127 -2.892 RESID 147 (T): CB 68.081 68.081 69.615 -1.534 RESID 147 (T): H 8.018 8.018 7.868 0.150 RESID 148 (L): N 130.060 130.060 130.239 -0.179 RESID 148 (L): HA 3.652 3.652 4.099 -0.447 RESID 148 (L): C 173.952 173.952 175.686 -1.734 RESID 148 (L): CA 53.120 53.120 54.666 -1.546 RESID 148 (L): CB 39.982 39.982 42.481 -2.499 RESID 148 (L): H 8.717 8.717 8.810 -0.093 RESID 149 (V): N 130.244 130.244 128.730 1.514 RESID 149 (V): HA 4.222 4.222 4.607 -0.385 RESID 149 (V): C 172.094 172.094 173.994 -1.900 RESID 149 (V): CA 56.970 56.970 58.985 -2.015 RESID 149 (V): CB 29.780 29.780 34.408 -4.628 RESID 149 (V): H 9.015 9.015 9.049 -0.034 RESID 150 (P): HA 4.534 4.534 4.455 0.079 RESID 150 (P): C 173.323 173.323 176.131 -2.808 RESID 150 (P): CA 59.697 59.697 62.264 -2.567 RESID 150 (P): CB 27.064 27.064 32.295 -5.231 RESID 151 (L): N 123.695 123.695 116.729 6.966 RESID 151 (L): HA 4.395 4.395 4.741 -0.346 RESID 151 (L): C 174.892 174.892 176.867 -1.975 RESID 151 (L): CA 51.545 51.545 53.828 -2.283 RESID 151 (L): CB 42.476 42.476 41.502 0.974 RESID 151 (L): H 7.941 7.941 8.355 -0.414 RESID 152 (K): N 126.881 126.881 122.999 3.882 RESID 152 (K): HA 4.505 4.505 4.453 0.052 RESID 152 (K): C 172.261 172.261 175.329 -3.068 RESID 152 (K): CA 52.335 52.335 56.199 -3.864 RESID 152 (K): CB 27.594 27.594 32.082 -4.488 RESID 152 (K): H 9.306 9.306 8.694 0.612 RESID 153 (I): N 114.198 114.198 116.203 -2.005 RESID 153 (I): HA 4.584 4.584 4.437 0.147 RESID 153 (I): C 173.075 173.075 173.847 -0.772 RESID 153 (I): CA 56.304 56.304 59.191 -2.887 RESID 153 (I): CB 39.979 39.979 40.707 -0.728 RESID 153 (I): H 7.154 7.154 7.566 -0.412 RESID 154 (T): N 111.055 111.055 111.655 -0.600 RESID 154 (T): HA 4.539 4.539 4.549 -0.010 RESID 154 (T): CA 59.704 59.704 62.454 -2.750 RESID 154 (T): CB 68.529 68.529 69.920 -1.391 RESID 154 (T): H 9.370 9.370 8.338 1.032 RESID 155 (T): N 111.163 111.163 116.554 -5.391 RESID 155 (T): HA 4.899 4.899 4.575 0.324 RESID 155 (T): C 172.081 172.081 175.270 -3.189 RESID 155 (T): CA 56.519 56.519 60.718 -4.199 RESID 155 (T): CB 70.667 70.667 70.960 -0.293 RESID 155 (T): H 7.692 7.692 7.641 0.051 RESID 156 (E): N 123.371 123.371 124.200 -0.829 RESID 156 (E): HA 3.758 3.758 3.882 -0.124 RESID 156 (E): CA 56.758 56.758 60.841 -4.083 RESID 156 (E): CB 26.873 26.873 28.946 -2.073 RESID 156 (E): H 9.411 9.411 8.991 0.420 RESID 157 (K): N 119.344 119.344 119.308 0.036 RESID 157 (K): HA 3.791 3.791 3.832 -0.041 RESID 157 (K): C 175.957 175.957 179.105 -3.148 RESID 157 (K): CA 57.879 57.879 59.088 -1.209 RESID 157 (K): CB 29.768 29.768 31.601 -1.833 RESID 157 (K): H 8.238 8.238 8.217 0.021 RESID 158 (E): N 117.820 117.820 119.205 -1.385 RESID 158 (E): HA 3.849 3.849 4.109 -0.260 RESID 158 (E): C 176.131 176.131 178.947 -2.816 RESID 158 (E): CA 56.296 56.296 59.218 -2.922 RESID 158 (E): CB 27.519 27.519 28.889 -1.370 RESID 158 (E): H 7.581 7.581 8.212 -0.631 RESID 159 (L): N 120.044 120.044 121.054 -1.010 RESID 159 (L): HA 3.637 3.637 3.992 -0.355 RESID 159 (L): C 173.681 173.681 178.473 -4.792 RESID 159 (L): CA 55.843 55.843 58.244 -2.401 RESID 159 (L): CB 38.381 38.381 41.816 -3.435 RESID 159 (L): H 7.576 7.576 8.044 -0.468 RESID 160 (I): N 117.708 117.708 116.569 1.139 RESID 160 (I): HA 3.182 3.182 3.549 -0.367 RESID 160 (I): C 174.328 174.328 177.623 -3.295 RESID 160 (I): CA 62.868 62.868 64.963 -2.095 RESID 160 (I): CB 35.893 35.893 37.223 -1.330 RESID 160 (I): H 7.823 7.823 8.412 -0.589 RESID 161 (K): N 117.822 117.822 119.678 -1.856 RESID 161 (K): HA 4.214 4.214 4.107 0.107 RESID 161 (K): C 178.212 178.212 178.830 -0.618 RESID 161 (K): CA 56.516 56.516 58.665 -2.149 RESID 161 (K): CB 29.333 29.333 32.087 -2.753 RESID 161 (K): H 7.435 7.435 8.397 -0.962 RESID 162 (E): N 121.391 121.391 120.905 0.486 RESID 162 (E): HA 3.960 3.960 4.096 -0.137 RESID 162 (E): C 175.978 175.978 178.251 -2.273 RESID 162 (E): CA 55.832 55.832 58.424 -2.592 RESID 162 (E): CB 26.156 26.156 29.246 -3.090 RESID 162 (E): H 8.255 8.255 7.808 0.447 RESID 163 (L): N 116.062 116.062 117.071 -1.009 RESID 163 (L): HA 3.949 3.949 4.015 -0.066 RESID 163 (L): CA 52.671 52.671 55.644 -2.973 RESID 163 (L): CB 39.530 39.530 42.709 -3.179 RESID 163 (L): H 7.833 7.833 7.936 -0.103 RESID 164 (G): N 104.226 104.226 104.644 -0.418 RESID 164 (G): C 171.697 171.697 173.724 -2.027 RESID 164 (G): CA 42.242 42.242 44.708 -2.466 RESID 164 (G): H 7.620 7.620 7.613 0.007 RESID 165 (F): N 118.516 118.516 118.042 0.474 RESID 165 (F): HA 4.862 4.862 5.137 -0.275 RESID 165 (F): C 171.843 171.843 174.557 -2.714 RESID 165 (F): CA 53.361 53.361 56.408 -3.047 RESID 165 (F): CB 38.621 38.621 41.794 -3.173 RESID 165 (F): H 7.333 7.333 8.169 -0.836 RESID 166 (T): N 116.657 116.657 114.772 1.885 RESID 166 (T): HA 4.138 4.138 4.662 -0.524 RESID 166 (T): C 171.739 171.739 173.517 -1.778 RESID 166 (T): CA 60.154 60.154 60.300 -0.145 RESID 166 (T): CB 67.148 67.148 70.660 -3.512 RESID 166 (T): H 8.514 8.514 9.091 -0.577 RESID 167 (Y): N 127.611 127.611 127.508 0.103 RESID 167 (Y): HA 4.040 4.040 4.684 -0.644 RESID 167 (Y): CA 58.110 58.110 58.252 -0.142 RESID 167 (Y): CB 35.312 35.312 38.757 -3.445 RESID 167 (Y): H 8.995 8.995 8.776 0.219 RESID 168 (R): N 126.847 126.847 128.259 -1.412 RESID 168 (R): HA 4.472 4.472 4.389 0.083 RESID 168 (R): C 172.971 172.971 174.734 -1.763 RESID 168 (R): CA 49.948 49.948 53.856 -3.908 RESID 168 (R): CB 30.236 30.236 31.977 -1.741 RESID 168 (R): H 7.205 7.205 8.324 -1.119 RESID 169 (I): N 120.147 120.147 118.117 2.030 RESID 169 (I): HA 4.126 4.126 4.379 -0.253 RESID 169 (I): C 172.031 172.031 175.316 -3.285 RESID 169 (I): CA 58.334 58.334 57.267 1.067 RESID 169 (I): CB 32.957 32.957 39.474 -6.518 RESID 169 (I): H 8.351 8.351 8.017 0.334 RESID 170 (P): HA 3.361 3.361 4.163 -0.802 RESID 170 (P): C 174.623 174.623 178.375 -3.752 RESID 170 (P): CA 64.454 64.454 64.967 -0.513 RESID 170 (P): CB 29.329 29.329 31.545 -2.216 RESID 171 (K): N 113.088 113.088 118.074 -4.986 RESID 171 (K): HA 4.295 4.295 4.052 0.243 RESID 171 (K): C 173.347 173.347 177.600 -4.253 RESID 171 (K): CA 55.167 55.167 58.845 -3.678 RESID 171 (K): CB 30.010 30.010 31.649 -1.639 RESID 171 (K): H 8.334 8.334 8.247 0.087 RESID 172 (K): N 116.602 116.602 116.123 0.479 RESID 172 (K): HA 4.320 4.320 4.398 -0.078 RESID 172 (K): C 172.867 172.867 175.540 -2.673 RESID 172 (K): CA 51.763 51.763 54.885 -3.122 RESID 172 (K): CB 30.010 30.010 33.108 -3.098 RESID 172 (K): H 7.806 7.806 7.459 0.347 RESID 173 (R): N 121.494 121.494 117.594 3.900 RESID 173 (R): HA 3.404 3.404 3.831 -0.427 RESID 173 (R): C 170.089 170.089 175.197 -5.108 RESID 173 (R): CA 54.713 54.713 56.563 -1.850 RESID 173 (R): CB 26.837 26.837 29.187 -2.350 RESID 173 (R): H 6.852 6.852 7.521 -0.669 N HA C CA CB H RESID 3 (T): 1.605 0.157 -2.668 -1.616 -2.629 0.504 RESID 4 (L): -1.919 -0.085 -2.777 -2.690 -4.174 -0.713 RESID 5 (I): 0.164 -0.015 -2.324 -3.302 -1.963 -0.390 RESID 6 (Q): 1.161 -0.014 -2.604 -2.812 -1.839 -0.178 RESID 7 (G): -1.732 ----- -4.179 -2.739 ----- -0.226 RESID 8 (K): -2.009 -0.361 -1.692 -1.044 -2.578 0.397 RESID 9 (K): 0.043 -0.154 -2.022 -2.455 -2.790 -0.008 RESID 10 (I): 4.653 -1.127 -2.632 -2.237 -3.428 -0.556 RESID 11 (V): -2.662 -0.287 -3.411 -1.848 -3.002 -0.508 RESID 12 (N): -1.676 -0.014 ----- -2.493 -2.503 -0.429 RESID 13 (H): 0.138 -0.060 -2.858 -3.046 -0.724 -0.041 RESID 14 (L): -3.150 -0.141 -3.180 -3.884 -2.207 -0.295 RESID 15 (R): -3.098 -0.224 -5.089 -1.661 -2.556 -0.663 RESID 16 (S): -6.575 0.501 -1.713 -6.604 -1.554 -0.919 RESID 17 (R): 4.564 -0.072 0.853 -0.352 -0.660 0.301 RESID 18 (L): 1.349 0.502 -2.160 -2.498 -1.605 1.400 RESID 19 (A): 1.363 -0.021 -4.090 -3.067 -1.063 0.098 RESID 20 (F): -6.621 0.524 -3.191 -2.327 -2.259 -0.299 RESID 21 (E): 0.656 -0.223 -2.558 -2.492 -4.085 -1.305 RESID 22 (Y): -1.078 -0.238 -2.970 -3.573 -2.389 -0.391 RESID 23 (N): 0.471 -0.041 -2.182 -3.047 -3.048 -0.235 RESID 24 (G): 0.250 ----- -3.477 -2.447 ----- 0.283 RESID 25 (Q): -1.241 -0.081 -4.007 -3.557 -0.799 -0.448 RESID 26 (L): -1.252 -0.210 -3.338 -2.784 -3.446 -0.182 RESID 27 (I): 4.677 -0.325 -1.934 -1.438 -3.498 -0.108 RESID 28 (K): -2.015 -0.308 -1.829 -2.053 -2.876 -0.262 RESID 29 (I): 4.320 -0.268 -1.159 -2.253 -4.138 -0.596 RESID 30 (L): 4.349 -0.750 ----- -0.626 -5.638 0.581 RESID 31 (S): 1.351 -0.125 ----- -2.084 -3.147 -0.050 RESID 32 (K): -4.382 0.109 -3.754 -2.924 -3.702 0.023 RESID 33 (N): 4.541 0.107 -0.336 -4.185 -5.393 0.015 RESID 34 (I): -1.323 0.165 -1.803 -1.927 -2.883 -0.043 RESID 35 (V): 4.825 -0.242 -1.851 -1.810 0.100 0.442 RESID 36 (A): -0.238 0.020 -2.438 -1.673 -2.993 0.169 RESID 37 (V): -3.015 0.087 -2.195 -3.622 -4.442 -0.390 RESID 38 (G): -2.737 ----- -2.595 -2.217 ----- 0.309 RESID 39 (S): -2.006 0.119 ----- -3.781 -3.030 -0.434 RESID 40 (L): 1.682 -0.018 -0.419 -1.135 -0.944 0.201 RESID 41 (R): 3.774 -0.170 -3.702 -1.640 -3.546 -1.004 RESID 42 (R): -4.877 -0.566 -5.414 -1.944 -3.260 -0.724 RESID 43 (E): -2.291 -0.308 -1.567 -2.830 -3.994 -0.209 RESID 44 (E): 0.236 -0.361 -4.580 -0.113 -5.299 -0.731 RESID 45 (K): -6.249 -0.325 -2.448 -1.495 -2.760 -0.659 RESID 46 (M): -1.785 0.414 -3.404 -4.206 -3.783 0.047 RESID 47 (L): -0.521 0.046 -3.267 -4.652 -4.284 0.670 RESID 48 (N): 5.516 -0.216 -2.343 -0.801 -5.013 1.283 RESID 49 (D): 2.621 -0.845 ----- -3.564 -4.580 -0.004 RESID 50 (V): -4.046 -0.166 -4.544 -1.922 -2.679 -0.686 RESID 51 (D): -1.927 0.072 ----- -2.914 -3.106 0.222 RESID 52 (L): 2.945 -0.268 -5.112 -4.248 -1.958 0.701 RESID 53 (L): 2.098 -0.118 ----- -4.080 -0.473 0.273 RESID 54 (I): 3.548 0.202 -3.019 -4.125 -1.147 0.025 RESID 55 (I): -1.219 -0.036 -2.122 -4.811 -5.120 0.585 RESID 56 (V): 4.150 -0.215 ----- -2.094 -3.359 0.601 RESID 57 (P): ----- -0.084 -2.337 -1.287 -2.253 ----- RESID 58 (E): -3.897 0.241 -3.033 -3.060 -2.849 -1.090 RESID 59 (K): 2.302 -0.061 -1.659 -2.883 -2.951 0.246 RESID 60 (K): -2.643 0.289 -3.941 -3.048 -2.396 0.912 RESID 61 (L): -2.542 0.590 -3.335 -4.625 -1.823 -0.310 RESID 62 (L): 0.293 -0.130 ----- -1.334 -2.961 -0.235 RESID 63 (K): -2.454 -0.181 -6.112 -3.242 -2.926 0.269 RESID 64 (H): -4.214 -0.010 -2.546 -3.611 0.001 -0.148 RESID 65 (V): 2.480 -0.406 -2.798 -0.422 -2.575 -0.185 RESID 66 (L): -6.369 -0.080 -1.858 -2.056 -4.321 1.389 RESID 67 (P): ----- 0.210 -2.989 -2.643 -3.132 ----- RESID 68 (N): -1.994 0.363 ----- -4.638 -2.946 -0.873 RESID 69 (I): -0.020 0.057 -2.024 -2.758 -4.438 -1.346 RESID 70 (R): -0.002 0.347 -2.053 -2.924 -4.636 -0.190 RESID 71 (I): -0.127 -0.102 -3.239 -2.371 -5.261 -1.225 RESID 72 (K): 0.654 -0.044 -2.499 -1.872 -1.231 0.272 RESID 73 (G): 0.924 ----- -2.441 -2.007 ----- 0.028 RESID 74 (L): 0.086 0.287 -2.056 -2.672 -3.391 -0.112 RESID 75 (S): 2.676 0.253 -2.900 -1.493 -2.657 0.479 RESID 76 (F): -3.454 -0.253 -3.876 -1.706 -1.937 0.244 RESID 77 (S): -0.233 -0.200 ----- -4.255 -2.685 -0.009 RESID 78 (V): 0.429 0.046 -2.046 -1.861 -2.966 0.197 RESID 79 (K): 0.840 -0.435 -0.625 -0.525 -6.803 0.243 RESID 80 (V): -3.669 -0.037 ----- -1.965 -3.135 -0.801 RESID 81 (C): 0.382 -0.068 -4.073 -1.167 -4.622 0.140 RESID 82 (G): 2.274 ----- -5.947 -5.036 ----- -0.619 RESID 83 (E): -4.291 -0.497 -1.521 -0.480 -1.633 -0.428 RESID 84 (R): -4.928 0.351 -2.066 -3.955 -1.646 0.231 RESID 85 (K): -1.275 0.628 -3.350 -3.555 -1.546 -1.144 RESID 86 (C): 7.439 0.258 -4.306 -3.800 -2.160 0.596 RESID 87 (V): -0.682 0.233 -1.746 -2.639 -3.258 -0.202 RESID 88 (L): 1.218 0.017 -1.742 -3.104 -4.225 0.587 RESID 89 (F): 0.024 0.322 -1.220 -3.661 -5.740 0.320 RESID 90 (I): 2.211 -0.461 -3.401 -3.479 -3.515 -0.118 RESID 91 (E): -3.200 -0.234 -1.619 -2.769 -6.066 -1.271 RESID 92 (W): 2.528 -0.170 -2.949 -3.612 -2.456 0.547 RESID 93 (E): 5.238 -0.420 -3.095 -2.951 -4.592 -0.430 RESID 94 (K): -2.937 -0.248 -3.325 -2.253 -3.578 -0.147 RESID 95 (K): 1.674 0.104 -3.055 -3.107 -2.230 0.289 RESID 96 (T): 2.035 0.169 -1.525 -1.409 -3.850 0.096 RESID 97 (Y): 1.528 -0.093 -4.041 -3.393 -2.191 -0.267 RESID 98 (Q): 2.760 -0.147 -4.138 -2.348 -3.042 -0.422 RESID 99 (L): 4.338 -0.133 -4.252 -3.222 -1.872 0.295 RESID 100 (D): 1.811 0.372 ----- -4.069 -3.302 0.239 RESID 101 (L): -0.121 -0.049 -2.288 -3.633 -3.091 0.556 RESID 102 (F): 1.178 0.282 ----- -3.796 -3.108 0.185 RESID 103 (T): -8.367 0.892 -1.991 -5.652 -0.063 -0.414 RESID 104 (A): -7.590 -0.276 -1.973 -2.506 -1.808 -0.615 RESID 105 (L): 0.785 -0.108 -6.089 -2.045 -3.543 -0.762 RESID 106 (A): 0.420 -0.150 0.403 -1.200 -3.100 -0.165 RESID 107 (E): 1.321 0.185 -2.065 -1.492 -2.977 0.997 RESID 108 (E): -3.699 0.478 ----- -4.096 -1.959 -0.207 RESID 109 (K): -2.756 -0.225 -6.127 -1.047 -2.128 -0.188 RESID 110 (P): ----- -0.472 -4.984 -1.963 -3.582 ----- RESID 111 (Y): -4.572 -0.449 -1.397 -3.683 -3.564 -1.860 RESID 112 (A): 1.756 -0.208 -3.488 -2.687 -2.006 -0.251 RESID 113 (I): -0.528 -0.568 -3.044 0.484 -1.104 0.191 RESID 114 (F): 0.346 0.409 -1.821 -2.172 -0.841 -0.866 RESID 115 (H): -0.811 0.024 -2.541 -2.055 -0.197 0.218 RESID 116 (F): -4.215 -0.017 -1.797 -2.422 -3.402 0.419 RESID 117 (T): 1.562 0.243 ----- -1.703 -3.868 -0.118 RESID 118 (G): 0.180 ----- -4.054 -3.159 ----- -0.828 RESID 119 (P): ----- 0.047 -1.521 -1.829 -1.555 ----- RESID 120 (V): -3.420 -0.387 -2.419 -0.285 -3.354 0.808 RESID 121 (S): -1.670 -0.249 ----- -3.053 -3.751 0.021 RESID 122 (Y): 2.051 0.088 -3.902 -5.008 -1.340 -1.146 RESID 123 (L): -2.002 -0.192 -2.083 -3.105 -3.208 0.328 RESID 124 (I): -0.910 -0.066 -2.513 -1.079 -0.715 0.485 RESID 125 (R): 1.442 0.143 -2.204 -1.389 -1.961 -0.558 RESID 126 (I): 1.112 0.041 -6.254 -4.093 -3.338 0.023 RESID 127 (R): -0.397 -0.015 -2.084 -1.211 -1.710 0.389 RESID 128 (A): 0.966 0.011 -2.105 -2.353 -3.031 -0.002 RESID 129 (A): -0.764 0.200 -1.187 -2.848 -2.915 -0.349 RESID 130 (L): 0.445 0.223 -2.352 -3.342 -2.935 -0.202 RESID 131 (K): 1.506 0.199 -1.722 -2.349 -2.499 0.180 RESID 132 (K): 0.443 -0.052 -3.870 -1.572 -2.657 -0.375 RESID 133 (K): -0.258 0.081 -4.619 -3.499 -2.209 -0.244 RESID 134 (N): -3.408 0.004 -1.813 -2.026 -2.805 0.013 RESID 135 (Y): -3.709 0.171 -0.803 -2.756 -3.112 -0.742 RESID 136 (K): -0.565 -0.168 -4.121 -2.359 -2.562 0.406 RESID 137 (L): -0.680 0.691 -3.237 -3.926 0.671 0.116 RESID 138 (N): 2.985 -0.272 -2.598 -2.833 -6.801 0.184 RESID 139 (Q): -2.434 -0.517 -4.001 -3.718 -4.858 0.636 RESID 140 (Y): 5.904 0.013 ----- -3.046 -3.480 1.362 RESID 141 (G): 0.997 ----- -6.533 -3.539 ----- -0.276 RESID 142 (L): -1.150 -0.348 -5.210 -3.016 -2.651 -1.120 RESID 143 (F): -1.512 -0.129 -2.872 -3.361 0.028 -0.320 RESID 144 (K): -2.929 0.121 -2.812 -1.843 -1.146 -0.269 RESID 145 (N): -0.698 -0.251 ----- -0.953 -2.673 0.261 RESID 146 (Q): 2.189 -0.068 ----- -3.348 -3.066 0.192 RESID 147 (T): -0.400 0.071 -3.117 -2.892 -1.534 0.150 RESID 148 (L): -0.179 -0.447 -1.734 -1.546 -2.499 -0.093 RESID 149 (V): 1.514 -0.385 -1.900 -2.015 -4.628 -0.034 RESID 150 (P): ----- 0.079 -2.808 -2.567 -5.231 ----- RESID 151 (L): 6.966 -0.346 -1.975 -2.283 0.974 -0.414 RESID 152 (K): 3.882 0.052 -3.068 -3.864 -4.488 0.612 RESID 153 (I): -2.005 0.147 -0.772 -2.887 -0.728 -0.412 RESID 154 (T): -0.600 -0.010 ----- -2.750 -1.391 1.032 RESID 155 (T): -5.391 0.324 -3.189 -4.199 -0.293 0.051 RESID 156 (E): -0.829 -0.124 ----- -4.083 -2.073 0.420 RESID 157 (K): 0.036 -0.041 -3.148 -1.209 -1.833 0.021 RESID 158 (E): -1.385 -0.260 -2.816 -2.922 -1.370 -0.631 RESID 159 (L): -1.010 -0.355 -4.792 -2.401 -3.435 -0.468 RESID 160 (I): 1.139 -0.367 -3.295 -2.095 -1.330 -0.589 RESID 161 (K): -1.856 0.107 -0.618 -2.149 -2.753 -0.962 RESID 162 (E): 0.486 -0.137 -2.273 -2.592 -3.090 0.447 RESID 163 (L): -1.009 -0.066 ----- -2.973 -3.179 -0.103 RESID 164 (G): -0.418 ----- -2.027 -2.466 ----- 0.007 RESID 165 (F): 0.474 -0.275 -2.714 -3.047 -3.173 -0.836 RESID 166 (T): 1.885 -0.524 -1.778 -0.145 -3.512 -0.577 RESID 167 (Y): 0.103 -0.644 ----- -0.142 -3.445 0.219 RESID 168 (R): -1.412 0.083 -1.763 -3.908 -1.741 -1.119 RESID 169 (I): 2.030 -0.253 -3.285 1.067 -6.518 0.334 RESID 170 (P): ----- -0.802 -3.752 -0.513 -2.216 ----- RESID 171 (K): -4.986 0.243 -4.253 -3.678 -1.639 0.087 RESID 172 (K): 0.479 -0.078 -2.673 -3.122 -3.098 0.347 RESID 173 (R): 3.900 -0.427 -5.108 -1.850 -2.350 -0.669 DATA CS_STAT_INFO N RMS: 2.863 ppm Count: 166 Average Difference: 0.211 +/- 2.864 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 180 Average Difference: 0.067 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 3.138 ppm Count: 148 Average Difference: 2.850 +/- 1.318 ppm DATA CS_STAT_INFO CA RMS: 2.851 ppm Count: 172 Average Difference: 2.592 +/- 1.192 ppm DATA CS_STAT_INFO CB RMS: 3.127 ppm Count: 164 Average Difference: 2.794 +/- 1.408 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 166 Average Difference: 0.089 +/- 0.564 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.190 121.190 119.114 2.076 RESID 2 (L): HA 4.872 4.872 5.001 -0.129 RESID 2 (L): C 171.175 171.175 175.918 -4.743 RESID 2 (L): CA 51.936 51.936 54.755 -2.819 RESID 2 (L): CB 40.888 40.888 42.225 -1.337 RESID 2 (L): H 9.067 9.067 8.220 0.847 RESID 3 (T): N 112.138 112.138 110.285 1.853 RESID 3 (T): HA 4.942 4.942 4.601 0.341 RESID 3 (T): C 172.982 172.982 175.755 -2.773 RESID 3 (T): CA 58.402 58.402 60.317 -1.915 RESID 3 (T): CB 68.621 68.621 70.478 -1.857 RESID 3 (T): H 8.542 8.542 8.212 0.330 RESID 4 (L): N 121.822 121.822 123.315 -1.493 RESID 4 (L): HA 3.981 3.981 4.103 -0.122 RESID 4 (L): C 175.540 175.540 178.276 -2.736 RESID 4 (L): CA 55.906 55.906 58.189 -2.283 RESID 4 (L): CB 37.757 37.757 41.646 -3.889 RESID 4 (L): H 7.674 7.674 8.378 -0.704 RESID 5 (I): N 114.871 114.871 115.124 -0.253 RESID 5 (I): HA 3.699 3.699 3.719 -0.020 RESID 5 (I): C 175.606 175.606 177.834 -2.228 RESID 5 (I): CA 61.459 61.459 64.322 -2.863 RESID 5 (I): CB 35.073 35.073 37.050 -1.977 RESID 5 (I): H 7.698 7.698 8.021 -0.323 RESID 6 (Q): N 121.263 121.263 120.908 0.355 RESID 6 (Q): HA 4.026 4.026 4.060 -0.034 RESID 6 (Q): C 175.895 175.895 178.589 -2.694 RESID 6 (Q): CA 56.026 56.026 59.261 -3.235 RESID 6 (Q): CB 26.426 26.426 28.145 -1.720 RESID 6 (Q): H 7.724 7.724 7.970 -0.246 RESID 7 (G): N 106.718 106.718 107.586 -0.868 RESID 7 (G): C 172.052 172.052 176.108 -4.056 RESID 7 (G): CA 44.696 44.696 47.285 -2.589 RESID 7 (G): H 8.613 8.613 8.485 0.128 RESID 8 (K): N 120.263 120.263 122.344 -2.081 RESID 8 (K): HA 3.764 3.764 4.039 -0.275 RESID 8 (K): C 176.772 176.772 178.414 -1.642 RESID 8 (K): CA 57.835 57.835 58.940 -1.105 RESID 8 (K): CB 29.780 29.780 32.303 -2.523 RESID 8 (K): H 8.402 8.402 7.514 0.888 RESID 9 (K): N 120.310 120.310 119.979 0.331 RESID 9 (K): HA 4.004 4.004 3.933 0.071 RESID 9 (K): C 177.064 177.064 178.869 -1.805 RESID 9 (K): CA 57.266 57.266 59.524 -2.258 RESID 9 (K): CB 29.788 29.788 32.510 -2.722 RESID 9 (K): H 7.853 7.853 7.856 -0.003 RESID 10 (I): N 121.456 121.456 117.635 3.821 RESID 10 (I): HA 2.761 2.761 3.782 -1.021 RESID 10 (I): C 175.080 175.080 177.777 -2.697 RESID 10 (I): CA 62.706 62.706 64.751 -2.045 RESID 10 (I): CB 34.328 34.328 37.442 -3.114 RESID 10 (I): H 7.932 7.932 8.458 -0.526 RESID 11 (V): N 119.577 119.577 121.669 -2.092 RESID 11 (V): HA 3.172 3.172 3.415 -0.243 RESID 11 (V): C 174.412 174.412 177.770 -3.358 RESID 11 (V): CA 65.427 65.427 67.277 -1.850 RESID 11 (V): CB 28.364 28.364 31.031 -2.667 RESID 11 (V): H 8.082 8.082 8.308 -0.226 RESID 12 (N): N 115.867 115.867 117.882 -2.015 RESID 12 (N): HA 4.289 4.289 4.307 -0.018 RESID 12 (N): CA 53.756 53.756 56.295 -2.539 RESID 12 (N): CB 35.670 35.670 38.208 -2.538 RESID 12 (N): H 7.879 7.879 8.069 -0.190 RESID 13 (H): N 119.426 119.426 119.176 0.250 RESID 13 (H): HA 4.228 4.228 4.374 -0.146 RESID 13 (H): C 175.080 175.080 178.112 -3.032 RESID 13 (H): CA 56.816 56.816 58.570 -1.754 RESID 13 (H): CB 29.333 29.333 29.711 -0.378 RESID 13 (H): H 7.838 7.838 7.718 0.120 RESID 14 (L): N 115.777 115.777 119.168 -3.391 RESID 14 (L): HA 3.794 3.794 3.950 -0.156 RESID 14 (L): C 176.396 176.396 179.744 -3.348 RESID 14 (L): CA 54.433 54.433 57.959 -3.526 RESID 14 (L): CB 39.472 39.472 41.637 -2.165 RESID 14 (L): H 8.381 8.381 8.800 -0.419 RESID 15 (R): N 115.213 115.213 118.740 -3.527 RESID 15 (R): HA 3.842 3.842 4.030 -0.188 RESID 15 (R): C 173.493 173.493 177.870 -4.377 RESID 15 (R): CA 57.495 57.495 59.469 -1.974 RESID 15 (R): CB 27.320 27.320 29.913 -2.593 RESID 15 (R): H 7.946 7.946 8.769 -0.823 RESID 16 (S): N 108.680 108.680 114.429 -5.749 RESID 16 (S): HA 4.808 4.808 4.485 0.323 RESID 16 (S): C 173.431 173.431 174.784 -1.353 RESID 16 (S): CA 54.776 54.776 60.729 -5.953 RESID 16 (S): CB 61.538 61.538 63.462 -1.923 RESID 16 (S): H 7.020 7.020 7.848 -0.828 RESID 17 (R): N 122.175 122.175 118.461 3.714 RESID 17 (R): HA 4.490 4.490 4.564 -0.074 RESID 17 (R): C 175.623 175.623 174.993 0.630 RESID 17 (R): CA 54.094 54.094 55.325 -1.231 RESID 17 (R): CB 30.153 30.153 31.450 -1.297 RESID 17 (R): H 7.806 7.806 7.519 0.287 RESID 18 (L): N 121.998 121.998 120.656 1.342 RESID 18 (L): HA 4.951 4.951 4.540 0.411 RESID 18 (L): C 173.577 173.577 175.574 -1.997 RESID 18 (L): CA 52.393 52.393 54.755 -2.362 RESID 18 (L): CB 41.783 41.783 43.809 -2.026 RESID 18 (L): H 8.806 8.806 7.524 1.282 RESID 19 (A): N 125.776 125.776 124.292 1.484 RESID 19 (A): HA 5.036 5.036 5.066 -0.030 RESID 19 (A): C 171.092 171.092 175.205 -4.113 RESID 19 (A): CA 48.551 48.551 51.614 -3.063 RESID 19 (A): CB 21.215 21.215 22.252 -1.037 RESID 19 (A): H 8.684 8.684 8.680 0.004 RESID 20 (F): N 113.856 113.856 120.383 -6.527 RESID 20 (F): HA 5.479 5.479 4.971 0.508 RESID 20 (F): C 169.797 169.797 172.883 -3.086 RESID 20 (F): CA 53.416 53.416 55.829 -2.413 RESID 20 (F): CB 39.770 39.770 42.182 -2.412 RESID 20 (F): H 8.827 8.827 9.182 -0.355 RESID 21 (E): N 122.295 122.295 120.853 1.442 RESID 21 (E): HA 4.908 4.908 5.043 -0.135 RESID 21 (E): C 172.052 172.052 174.457 -2.405 RESID 21 (E): CA 52.621 52.621 54.504 -1.883 RESID 21 (E): CB 28.960 28.960 33.993 -5.033 RESID 21 (E): H 7.853 7.853 9.169 -1.316 RESID 22 (Y): N 125.594 125.594 126.539 -0.945 RESID 22 (Y): HA 4.738 4.738 4.913 -0.175 RESID 22 (Y): C 172.070 172.070 175.068 -2.998 RESID 22 (Y): CA 53.301 53.301 56.150 -2.849 RESID 22 (Y): CB 38.353 38.353 40.671 -2.318 RESID 22 (Y): H 8.847 8.847 9.184 -0.337 RESID 23 (N): N 127.898 127.898 127.897 0.001 RESID 23 (N): HA 4.039 4.039 4.192 -0.153 RESID 23 (N): C 172.679 172.679 175.063 -2.384 RESID 23 (N): CA 50.694 50.694 53.956 -3.262 RESID 23 (N): CB 34.179 34.179 37.163 -2.984 RESID 23 (N): H 8.991 8.991 9.428 -0.437 RESID 24 (G): N 103.320 103.320 102.794 0.526 RESID 24 (G): C 170.925 170.925 173.978 -3.053 RESID 24 (G): CA 42.653 42.653 44.882 -2.228 RESID 24 (G): H 8.586 8.586 8.503 0.083 RESID 25 (Q): N 119.296 119.296 120.493 -1.197 RESID 25 (Q): HA 4.505 4.505 4.409 0.096 RESID 25 (Q): C 170.942 170.942 175.071 -4.129 RESID 25 (Q): CA 50.922 50.922 54.541 -3.619 RESID 25 (Q): CB 28.886 28.886 29.871 -0.985 RESID 25 (Q): H 7.625 7.625 7.987 -0.362 RESID 26 (L): N 124.194 124.194 125.864 -1.670 RESID 26 (L): HA 4.391 4.391 4.494 -0.103 RESID 26 (L): C 173.159 173.159 176.339 -3.180 RESID 26 (L): CA 51.717 51.717 54.642 -2.925 RESID 26 (L): CB 39.248 39.248 42.752 -3.504 RESID 26 (L): H 8.450 8.450 8.667 -0.217 RESID 27 (I): N 130.251 130.251 124.951 5.300 RESID 27 (I): HA 3.932 3.932 4.285 -0.353 RESID 27 (I): C 172.407 172.407 174.281 -1.874 RESID 27 (I): CA 57.041 57.041 58.648 -1.607 RESID 27 (I): CB 33.955 33.955 38.000 -4.045 RESID 27 (I): H 8.914 8.914 9.028 -0.114 RESID 28 (K): N 125.650 125.650 127.420 -1.770 RESID 28 (K): HA 4.057 4.057 4.402 -0.345 RESID 28 (K): C 173.952 173.952 175.990 -2.038 RESID 28 (K): CA 54.553 54.553 56.498 -1.944 RESID 28 (K): CB 30.004 30.004 32.544 -2.541 RESID 28 (K): H 8.231 8.231 8.479 -0.248 RESID 29 (I): N 125.802 125.802 120.816 4.986 RESID 29 (I): HA 4.176 4.176 4.595 -0.419 RESID 29 (I): C 173.075 173.075 174.442 -1.367 RESID 29 (I): CA 57.949 57.949 60.058 -2.109 RESID 29 (I): CB 35.222 35.222 39.155 -3.933 RESID 29 (I): H 8.082 8.082 8.594 -0.512 RESID 30 (L): N 128.750 128.750 121.598 7.152 RESID 30 (L): HA 4.259 4.259 5.447 -1.188 RESID 30 (L): CA 52.280 52.280 52.559 -0.279 RESID 30 (L): CB 39.323 39.323 43.787 -4.464 RESID 30 (L): H 8.980 8.980 8.161 0.819 RESID 31 (S): N 117.327 117.327 115.451 1.876 RESID 31 (S): HA 4.139 4.139 4.354 -0.215 RESID 31 (S): CA 58.966 58.966 60.781 -1.815 RESID 31 (S): CB 60.122 60.122 62.684 -2.562 RESID 31 (S): H 8.651 8.651 8.794 -0.143 RESID 32 (K): N 115.443 115.443 118.258 -2.815 RESID 32 (K): HA 4.219 4.219 4.138 0.081 RESID 32 (K): C 173.389 173.389 177.145 -3.756 RESID 32 (K): CA 55.003 55.003 58.294 -3.291 RESID 32 (K): CB 28.513 28.513 32.259 -3.746 RESID 32 (K): H 8.055 8.055 8.380 -0.326 RESID 33 (N): N 118.614 118.614 113.319 5.295 RESID 33 (N): HA 4.907 4.907 4.844 0.063 RESID 33 (N): C 173.322 173.322 174.272 -0.950 RESID 33 (N): CA 49.679 49.679 53.527 -3.848 RESID 33 (N): CB 36.117 36.117 41.307 -5.190 RESID 33 (N): H 7.952 7.952 7.793 0.159 RESID 34 (I): N 119.203 119.203 120.931 -1.728 RESID 34 (I): HA 4.789 4.789 4.672 0.117 RESID 34 (I): C 172.867 172.867 173.927 -1.060 RESID 34 (I): CA 58.169 58.169 60.588 -2.419 RESID 34 (I): CB 37.310 37.310 40.635 -3.325 RESID 34 (I): H 7.425 7.425 7.396 0.029 RESID 35 (V): N 128.698 128.698 127.292 1.406 RESID 35 (V): HA 4.346 4.346 4.359 -0.013 RESID 35 (V): C 172.386 172.386 174.112 -1.726 RESID 35 (V): CA 57.727 57.727 60.421 -2.694 RESID 35 (V): CB 32.986 32.986 35.234 -2.248 RESID 35 (V): H 9.546 9.546 8.967 0.579 RESID 36 (A): N 129.945 129.945 131.480 -1.535 RESID 36 (A): HA 4.573 4.573 4.569 0.004 RESID 36 (A): C 174.036 174.036 176.942 -2.906 RESID 36 (A): CA 50.355 50.355 51.734 -1.379 RESID 36 (A): CB 16.239 16.239 19.511 -3.272 RESID 36 (A): H 8.742 8.742 8.462 0.280 RESID 37 (V): N 116.124 116.124 119.565 -3.441 RESID 37 (V): HA 4.558 4.558 4.378 0.180 RESID 37 (V): C 172.240 172.240 174.058 -1.818 RESID 37 (V): CA 57.153 57.153 59.904 -2.751 RESID 37 (V): CB 30.302 30.302 34.701 -4.399 RESID 37 (V): H 8.395 8.395 8.787 -0.392 RESID 38 (G): N 108.362 108.362 109.593 -1.231 RESID 38 (G): C 171.906 171.906 174.791 -2.885 RESID 38 (G): CA 43.561 43.561 45.482 -1.921 RESID 38 (G): H 8.191 8.191 7.890 0.301 RESID 39 (S): N 116.236 116.236 116.810 -0.574 RESID 39 (S): HA 4.274 4.274 4.152 0.122 RESID 39 (S): CA 58.288 58.288 62.092 -3.804 RESID 39 (S): CB 60.047 60.047 63.111 -3.064 RESID 39 (S): H 8.284 8.284 8.761 -0.477 RESID 40 (L): N 122.630 122.630 121.315 1.315 RESID 40 (L): HA 4.074 4.074 4.121 -0.047 RESID 40 (L): C 178.212 178.212 177.880 0.332 RESID 40 (L): CA 56.705 56.705 57.717 -1.012 RESID 40 (L): CB 39.994 39.994 41.635 -1.641 RESID 40 (L): H 8.456 8.456 8.020 0.436 RESID 41 (R): N 121.383 121.383 118.616 2.767 RESID 41 (R): HA 3.951 3.951 4.088 -0.137 RESID 41 (R): C 174.245 174.245 177.684 -3.439 RESID 41 (R): CA 56.250 56.250 58.340 -2.090 RESID 41 (R): CB 26.649 26.649 29.958 -3.309 RESID 41 (R): H 6.917 6.917 7.671 -0.754 RESID 42 (R): N 112.879 112.879 118.794 -5.915 RESID 42 (R): HA 3.627 3.627 4.215 -0.588 RESID 42 (R): C 170.006 170.006 175.434 -5.428 RESID 42 (R): CA 54.777 54.777 56.049 -1.272 RESID 42 (R): CB 27.544 27.544 30.907 -3.363 RESID 42 (R): H 6.954 6.954 7.513 -0.559 RESID 43 (E): N 112.553 112.553 114.748 -2.195 RESID 43 (E): HA 3.642 3.642 4.011 -0.369 RESID 43 (E): C 173.159 173.159 174.908 -1.749 RESID 43 (E): CA 54.323 54.323 57.220 -2.897 RESID 43 (E): CB 23.369 23.369 27.468 -4.099 RESID 43 (E): H 7.721 7.721 7.872 -0.151 RESID 44 (E): N 119.124 119.124 119.197 -0.073 RESID 44 (E): HA 4.121 4.121 4.398 -0.277 RESID 44 (E): C 172.115 172.115 176.980 -4.865 RESID 44 (E): CA 54.889 54.889 54.953 -0.064 RESID 44 (E): CB 26.202 26.202 30.858 -4.657 RESID 44 (E): H 7.264 7.264 7.979 -0.715 RESID 45 (K): N 115.473 115.473 120.883 -5.410 RESID 45 (K): HA 3.839 3.839 4.178 -0.339 RESID 45 (K): C 174.871 174.871 176.797 -1.926 RESID 45 (K): CA 57.154 57.154 58.594 -1.440 RESID 45 (K): CB 30.451 30.451 33.274 -2.823 RESID 45 (K): H 7.949 7.949 8.597 -0.648 RESID 46 (M): N 115.233 115.233 116.291 -1.058 RESID 46 (M): HA 5.105 5.105 4.781 0.324 RESID 46 (M): C 171.363 171.363 174.407 -3.044 RESID 46 (M): CA 49.675 49.675 54.831 -5.156 RESID 46 (M): CB 31.569 31.569 35.967 -4.398 RESID 46 (M): H 7.650 7.650 7.477 0.173 RESID 47 (L): N 120.733 120.733 123.612 -2.879 RESID 47 (L): HA 4.759 4.759 4.689 0.070 RESID 47 (L): C 171.364 171.364 175.673 -4.309 RESID 47 (L): CA 49.498 49.498 53.559 -4.061 RESID 47 (L): CB 41.335 41.335 45.946 -4.611 RESID 47 (L): H 9.479 9.479 8.888 0.591 RESID 48 (N): N 123.092 123.092 118.481 4.611 RESID 48 (N): HA 4.530 4.530 4.673 -0.143 RESID 48 (N): C 171.112 171.112 173.797 -2.685 RESID 48 (N): CA 53.078 53.078 54.651 -1.573 RESID 48 (N): CB 35.744 35.744 40.263 -4.519 RESID 48 (N): H 10.097 10.097 8.776 1.321 RESID 49 (D): N 119.467 119.467 114.722 4.745 RESID 49 (D): HA 4.250 4.250 4.876 -0.626 RESID 49 (D): CA 48.890 48.890 52.416 -3.526 RESID 49 (D): CB 38.801 38.801 44.087 -5.286 RESID 49 (D): H 7.760 7.760 7.720 0.040 RESID 50 (V): N 117.395 117.395 119.797 -2.402 RESID 50 (V): HA 4.072 4.072 4.120 -0.048 RESID 50 (V): C 170.089 170.089 174.687 -4.598 RESID 50 (V): CA 59.990 59.990 61.855 -1.865 RESID 50 (V): CB 30.451 30.451 32.359 -1.908 RESID 50 (V): H 7.772 7.772 8.317 -0.545 RESID 51 (D): N 126.344 126.344 128.571 -2.227 RESID 51 (D): HA 5.450 5.450 5.180 0.270 RESID 51 (D): CA 50.585 50.585 53.620 -3.035 RESID 51 (D): CB 40.739 40.739 43.474 -2.735 RESID 51 (D): H 8.604 8.604 8.322 0.282 RESID 52 (L): N 123.955 123.955 122.849 1.106 RESID 52 (L): HA 4.793 4.793 4.787 0.006 RESID 52 (L): C 170.298 170.298 175.207 -4.909 RESID 52 (L): CA 50.698 50.698 54.269 -3.571 RESID 52 (L): CB 43.572 43.572 44.888 -1.316 RESID 52 (L): H 9.454 9.454 9.083 0.371 RESID 53 (L): N 125.210 125.210 124.147 1.063 RESID 53 (L): HA 4.799 4.799 4.515 0.284 RESID 53 (L): CA 50.591 50.591 54.499 -3.908 RESID 53 (L): CB 42.901 42.901 42.559 0.342 RESID 53 (L): H 9.083 9.083 8.810 0.273 RESID 54 (I): N 127.066 127.066 124.322 2.744 RESID 54 (I): HA 4.813 4.813 4.739 0.074 RESID 54 (I): C 172.261 172.261 175.155 -2.894 RESID 54 (I): CA 56.475 56.475 60.322 -3.847 RESID 54 (I): CB 37.012 37.012 38.549 -1.537 RESID 54 (I): H 9.297 9.297 9.037 0.260 RESID 55 (I): N 127.251 127.251 129.134 -1.883 RESID 55 (I): HA 4.679 4.679 4.638 0.041 RESID 55 (I): C 172.867 172.867 174.925 -2.058 RESID 55 (I): CA 55.457 55.457 60.434 -4.977 RESID 55 (I): CB 32.864 32.864 38.074 -5.210 RESID 55 (I): H 9.243 9.243 8.808 0.435 RESID 56 (V): N 129.261 129.261 126.041 3.220 RESID 56 (V): HA 4.294 4.294 4.611 -0.317 RESID 56 (V): CA 56.583 56.583 58.494 -1.911 RESID 56 (V): CB 30.675 30.675 34.338 -3.663 RESID 56 (V): H 9.175 9.175 8.817 0.358 RESID 57 (P): HA 4.345 4.345 4.407 -0.062 RESID 57 (P): C 173.728 173.728 175.923 -2.195 RESID 57 (P): CA 62.249 62.249 63.512 -1.263 RESID 57 (P): CB 30.015 30.015 32.053 -2.038 RESID 58 (E): N 113.921 113.921 117.889 -3.968 RESID 58 (E): HA 4.729 4.729 4.452 0.277 RESID 58 (E): C 173.180 173.180 176.097 -2.917 RESID 58 (E): CA 51.987 51.987 55.275 -3.288 RESID 58 (E): CB 29.787 29.787 32.640 -2.853 RESID 58 (E): H 6.736 6.736 7.807 -1.071 RESID 59 (K): N 126.244 126.244 124.288 1.956 RESID 59 (K): HA 3.840 3.840 3.905 -0.065 RESID 59 (K): C 176.304 176.304 178.027 -1.723 RESID 59 (K): CA 57.420 57.420 59.770 -2.350 RESID 59 (K): CB 29.558 29.558 32.231 -2.673 RESID 59 (K): H 8.921 8.921 8.719 0.202 RESID 60 (K): N 117.478 117.478 119.965 -2.487 RESID 60 (K): HA 4.180 4.180 3.862 0.318 RESID 60 (K): C 174.224 174.224 177.829 -3.605 RESID 60 (K): CA 55.838 55.838 58.235 -2.397 RESID 60 (K): CB 28.886 28.886 31.066 -2.180 RESID 60 (K): H 8.956 8.956 8.017 0.939 RESID 61 (L): N 115.179 115.179 117.582 -2.403 RESID 61 (L): HA 4.181 4.181 3.621 0.560 RESID 61 (L): C 175.686 175.686 179.482 -3.796 RESID 61 (L): CA 52.429 52.429 57.012 -4.583 RESID 61 (L): CB 39.397 39.397 41.055 -1.658 RESID 61 (L): H 7.313 7.313 7.647 -0.334 RESID 62 (L): N 119.327 119.327 119.541 -0.214 RESID 62 (L): HA 3.760 3.760 3.854 -0.094 RESID 62 (L): CA 56.715 56.715 58.047 -1.332 RESID 62 (L): CB 39.077 39.077 41.885 -2.808 RESID 62 (L): H 7.326 7.326 7.576 -0.250 RESID 63 (K): N 114.038 114.038 117.208 -3.170 RESID 63 (K): HA 3.924 3.924 4.078 -0.154 RESID 63 (K): C 172.679 172.679 178.923 -6.244 RESID 63 (K): CA 55.159 55.159 58.573 -3.414 RESID 63 (K): CB 28.886 28.886 32.091 -3.205 RESID 63 (K): H 8.123 8.123 7.667 0.456 RESID 64 (H): N 114.797 114.797 117.707 -2.910 RESID 64 (H): HA 4.466 4.466 4.426 0.040 RESID 64 (H): C 173.618 173.618 176.755 -3.137 RESID 64 (H): CA 53.573 53.573 57.630 -4.058 RESID 64 (H): CB 30.461 30.461 30.175 0.285 RESID 64 (H): H 7.601 7.601 7.656 -0.055 RESID 65 (V): N 118.174 118.174 115.015 3.159 RESID 65 (V): HA 2.901 2.901 3.425 -0.524 RESID 65 (V): C 173.605 173.605 176.411 -2.806 RESID 65 (V): CA 63.760 63.760 63.954 -0.194 RESID 65 (V): CB 28.195 28.195 31.483 -3.288 RESID 65 (V): H 6.850 6.850 6.877 -0.027 RESID 66 (L): N 114.018 114.018 119.068 -5.050 RESID 66 (L): HA 4.141 4.141 4.171 -0.030 RESID 66 (L): C 175.101 175.101 177.132 -2.031 RESID 66 (L): CA 55.851 55.851 57.765 -1.914 RESID 66 (L): CB 34.775 34.775 39.543 -4.768 RESID 66 (L): H 8.703 8.703 7.283 1.420 RESID 67 (P): HA 4.439 4.439 4.292 0.147 RESID 67 (P): C 173.863 173.863 177.203 -3.340 RESID 67 (P): CA 62.646 62.646 64.614 -1.968 RESID 67 (P): CB 28.880 28.880 31.978 -3.098 RESID 68 (N): N 111.480 111.480 115.798 -4.318 RESID 68 (N): HA 5.252 5.252 4.986 0.266 RESID 68 (N): CA 48.600 48.600 52.441 -3.841 RESID 68 (N): CB 38.353 38.353 41.218 -2.865 RESID 68 (N): H 7.011 7.011 8.090 -1.079 RESID 69 (I): N 122.641 122.641 123.882 -1.241 RESID 69 (I): HA 4.544 4.544 4.541 0.003 RESID 69 (I): C 171.509 171.509 173.642 -2.133 RESID 69 (I): CA 57.205 57.205 59.990 -2.785 RESID 69 (I): CB 36.580 36.580 41.342 -4.762 RESID 69 (I): H 7.151 7.151 8.610 -1.459 RESID 70 (R): N 126.375 126.375 125.907 0.468 RESID 70 (R): HA 4.755 4.755 4.204 0.551 RESID 70 (R): C 171.802 171.802 173.695 -1.893 RESID 70 (R): CA 50.857 50.857 53.194 -2.337 RESID 70 (R): CB 30.675 30.675 34.099 -3.424 RESID 70 (R): H 8.945 8.945 9.177 -0.232 RESID 71 (I): N 119.088 119.088 119.514 -0.426 RESID 71 (I): HA 4.634 4.634 4.670 -0.036 RESID 71 (I): C 172.804 172.804 175.895 -3.091 RESID 71 (I): CA 57.418 57.418 59.898 -2.480 RESID 71 (I): CB 36.346 36.346 41.566 -5.220 RESID 71 (I): H 7.580 7.580 8.707 -1.127 RESID 72 (K): N 128.132 128.132 128.832 -0.700 RESID 72 (K): HA 4.207 4.207 4.191 0.016 RESID 72 (K): C 174.871 174.871 177.373 -2.502 RESID 72 (K): CA 54.932 54.932 57.912 -2.980 RESID 72 (K): CB 29.777 29.777 31.655 -1.878 RESID 72 (K): H 8.617 8.617 8.469 0.148 RESID 73 (G): N 113.270 113.270 112.087 1.183 RESID 73 (G): C 171.071 171.071 173.772 -2.701 RESID 73 (G): CA 43.606 43.606 45.433 -1.827 RESID 73 (G): H 8.858 8.858 8.795 0.063 RESID 74 (L): N 119.818 119.818 119.908 -0.090 RESID 74 (L): HA 4.930 4.930 4.699 0.231 RESID 74 (L): C 173.034 173.034 175.507 -2.473 RESID 74 (L): CA 51.310 51.310 54.132 -2.822 RESID 74 (L): CB 42.454 42.454 46.336 -3.882 RESID 74 (L): H 7.421 7.421 7.706 -0.285 RESID 75 (S): N 119.707 119.707 118.485 1.222 RESID 75 (S): HA 4.681 4.681 4.596 0.085 RESID 75 (S): C 170.361 170.361 173.562 -3.201 RESID 75 (S): CA 55.617 55.617 57.388 -1.771 RESID 75 (S): CB 61.050 61.050 63.201 -2.151 RESID 75 (S): H 8.965 8.965 8.564 0.401 RESID 76 (F): N 118.818 118.818 122.037 -3.219 RESID 76 (F): HA 5.705 5.705 5.911 -0.206 RESID 76 (F): C 170.716 170.716 175.038 -4.322 RESID 76 (F): CA 53.118 53.118 55.156 -2.038 RESID 76 (F): CB 40.217 40.217 42.837 -2.620 RESID 76 (F): H 8.069 8.069 7.735 0.334 RESID 77 (S): N 114.348 114.348 114.797 -0.449 RESID 77 (S): HA 4.735 4.735 4.863 -0.128 RESID 77 (S): CA 53.572 53.572 57.498 -3.926 RESID 77 (S): CB 63.312 63.312 65.870 -2.558 RESID 77 (S): H 8.976 8.976 9.057 -0.081 RESID 78 (V): N 124.421 124.421 124.023 0.398 RESID 78 (V): HA 4.235 4.235 4.325 -0.090 RESID 78 (V): C 173.326 173.326 175.709 -2.383 RESID 78 (V): CA 59.921 59.921 61.579 -1.658 RESID 78 (V): CB 30.004 30.004 32.964 -2.960 RESID 78 (V): H 8.941 8.941 8.675 0.266 RESID 79 (K): N 129.422 129.422 128.446 0.976 RESID 79 (K): HA 4.398 4.398 4.909 -0.511 RESID 79 (K): C 173.702 173.702 174.296 -0.594 RESID 79 (K): CA 54.028 54.028 54.612 -0.584 RESID 79 (K): CB 30.010 30.010 37.212 -7.202 RESID 79 (K): H 9.177 9.177 9.150 0.027 RESID 80 (V): N 116.181 116.181 119.526 -3.345 RESID 80 (V): HA 4.261 4.261 4.299 -0.038 RESID 80 (V): CA 58.560 58.560 60.163 -1.603 RESID 80 (V): CB 32.060 32.060 34.949 -2.889 RESID 80 (V): H 7.542 7.542 8.333 -0.791 RESID 81 (C): N 126.647 126.647 125.397 1.250 RESID 81 (C): HA 4.683 4.683 4.744 -0.061 RESID 81 (C): C 169.797 169.797 173.852 -4.055 RESID 81 (C): CA 56.513 56.513 57.751 -1.238 RESID 81 (C): CB 25.931 25.931 30.776 -4.846 RESID 81 (C): H 8.934 8.934 8.802 0.132 RESID 82 (G): N 117.876 117.876 114.912 2.964 RESID 82 (G): C 168.878 168.878 174.644 -5.766 RESID 82 (G): CA 41.560 41.560 46.734 -5.174 RESID 82 (G): H 8.044 8.044 8.479 -0.435 RESID 83 (E): N 116.633 116.633 119.268 -2.635 RESID 83 (E): HA 3.968 3.968 4.404 -0.436 RESID 83 (E): C 175.936 175.936 177.446 -1.510 RESID 83 (E): CA 56.749 56.749 56.614 0.135 RESID 83 (E): CB 28.196 28.196 29.981 -1.785 RESID 83 (E): H 8.286 8.286 8.508 -0.222 RESID 84 (R): N 113.342 113.342 117.570 -4.228 RESID 84 (R): HA 4.848 4.848 4.423 0.425 RESID 84 (R): C 173.430 173.430 175.340 -1.910 RESID 84 (R): CA 51.314 51.314 55.317 -4.003 RESID 84 (R): CB 29.334 29.334 31.132 -1.798 RESID 84 (R): H 8.366 8.366 7.938 0.428 RESID 85 (K): N 119.067 119.067 120.146 -1.079 RESID 85 (K): HA 5.200 5.200 4.055 1.145 RESID 85 (K): C 172.031 172.031 175.099 -3.068 RESID 85 (K): CA 52.900 52.900 55.884 -2.984 RESID 85 (K): CB 32.729 32.729 33.583 -0.854 RESID 85 (K): H 6.794 6.794 7.699 -0.905 RESID 86 (C): N 127.355 127.355 120.157 7.198 RESID 86 (C): HA 4.926 4.926 4.666 0.260 RESID 86 (C): C 168.043 168.043 172.631 -4.588 RESID 86 (C): CA 53.124 53.124 56.933 -3.809 RESID 86 (C): CB 28.422 28.422 30.117 -1.696 RESID 86 (C): H 9.257 9.257 8.413 0.844 RESID 87 (V): N 125.351 125.351 126.957 -1.606 RESID 87 (V): HA 4.705 4.705 4.393 0.312 RESID 87 (V): C 171.864 171.864 173.683 -1.819 RESID 87 (V): CA 59.016 59.016 61.842 -2.826 RESID 87 (V): CB 31.144 31.144 34.582 -3.438 RESID 87 (V): H 8.627 8.627 8.891 -0.264 RESID 88 (L): N 127.342 127.342 125.788 1.554 RESID 88 (L): HA 5.324 5.324 5.333 -0.009 RESID 88 (L): C 172.992 172.992 174.987 -1.995 RESID 88 (L): CA 50.172 50.172 53.420 -3.248 RESID 88 (L): CB 42.700 42.700 47.008 -4.308 RESID 88 (L): H 9.566 9.566 9.109 0.457 RESID 89 (F): N 119.585 119.585 119.357 0.228 RESID 89 (F): HA 5.605 5.605 5.293 0.312 RESID 89 (F): C 174.224 174.224 175.092 -0.868 RESID 89 (F): CA 53.119 53.119 57.104 -3.985 RESID 89 (F): CB 37.031 37.031 42.907 -5.876 RESID 89 (F): H 8.928 8.928 8.622 0.306 RESID 90 (I): N 118.580 118.580 117.055 1.525 RESID 90 (I): HA 5.129 5.129 5.703 -0.574 RESID 90 (I): C 170.904 170.904 174.647 -3.743 RESID 90 (I): CA 56.296 56.296 59.879 -3.583 RESID 90 (I): CB 38.617 38.617 42.414 -3.797 RESID 90 (I): H 9.351 9.351 9.647 -0.296 RESID 91 (E): N 122.976 122.976 122.173 0.803 RESID 91 (E): HA 5.160 5.160 5.501 -0.341 RESID 91 (E): C 172.867 172.867 175.096 -2.229 RESID 91 (E): CA 52.217 52.217 54.981 -2.764 RESID 91 (E): CB 27.975 27.975 32.651 -4.676 RESID 91 (E): H 8.149 8.149 9.282 -1.133 RESID 92 (W): N 126.743 126.743 124.025 2.718 RESID 92 (W): HA 4.850 4.850 5.082 -0.232 RESID 92 (W): C 172.240 172.240 174.531 -2.291 RESID 92 (W): CA 53.806 53.806 56.807 -3.001 RESID 92 (W): CB 28.662 28.662 32.418 -3.756 RESID 92 (W): H 9.313 9.313 9.323 -0.010 RESID 93 (E): N 126.797 126.797 121.355 5.442 RESID 93 (E): HA 3.474 3.474 3.590 -0.116 RESID 93 (E): C 172.908 172.908 175.290 -2.382 RESID 93 (E): CA 54.477 54.477 57.038 -2.561 RESID 93 (E): CB 24.124 24.124 27.503 -3.378 RESID 93 (E): H 8.797 8.797 8.990 -0.193 RESID 94 (K): N 108.122 108.122 111.471 -3.349 RESID 94 (K): HA 3.698 3.698 3.960 -0.262 RESID 94 (K): C 172.637 172.637 175.740 -3.103 RESID 94 (K): CA 55.159 55.159 57.267 -2.108 RESID 94 (K): CB 26.840 26.840 30.510 -3.670 RESID 94 (K): H 8.537 8.537 8.272 0.265 RESID 95 (K): N 120.999 120.999 118.680 2.319 RESID 95 (K): HA 4.560 4.560 4.613 -0.053 RESID 95 (K): C 171.572 171.572 174.444 -2.872 RESID 95 (K): CA 51.985 51.985 55.269 -3.284 RESID 95 (K): CB 32.730 32.730 36.565 -3.835 RESID 95 (K): H 7.820 7.820 7.640 0.180 RESID 96 (T): N 115.342 115.342 115.949 -0.607 RESID 96 (T): HA 5.254 5.254 5.242 0.012 RESID 96 (T): C 171.518 171.518 172.899 -1.381 RESID 96 (T): CA 58.781 58.781 59.910 -1.129 RESID 96 (T): CB 67.391 67.391 70.381 -2.990 RESID 96 (T): H 7.781 7.781 8.203 -0.422 RESID 97 (Y): N 123.430 123.430 122.323 1.107 RESID 97 (Y): HA 4.760 4.760 5.168 -0.408 RESID 97 (Y): C 170.444 170.444 173.579 -3.135 RESID 97 (Y): CA 53.354 53.354 54.729 -1.375 RESID 97 (Y): CB 39.756 39.756 39.939 -0.183 RESID 97 (Y): H 9.020 9.020 9.558 -0.538 RESID 98 (Q): N 122.635 122.635 118.663 3.972 RESID 98 (Q): HA 4.656 4.656 4.742 -0.086 RESID 98 (Q): C 169.901 169.901 174.361 -4.460 RESID 98 (Q): CA 52.894 52.894 55.216 -2.322 RESID 98 (Q): CB 27.974 27.974 30.401 -2.427 RESID 98 (Q): H 8.695 8.695 9.092 -0.397 RESID 99 (L): N 130.510 130.510 124.987 5.523 RESID 99 (L): HA 4.959 4.959 5.170 -0.211 RESID 99 (L): C 169.895 169.895 174.256 -4.361 RESID 99 (L): CA 50.180 50.180 53.326 -3.146 RESID 99 (L): CB 43.146 43.146 45.167 -2.021 RESID 99 (L): H 9.206 9.206 8.951 0.255 RESID 100 (D): N 129.093 129.093 127.605 1.488 RESID 100 (D): HA 5.105 5.105 4.997 0.108 RESID 100 (D): CA 49.501 49.501 54.146 -4.645 RESID 100 (D): CB 39.994 39.994 43.623 -3.629 RESID 100 (D): H 9.060 9.060 8.834 0.226 RESID 101 (L): N 119.756 119.756 120.506 -0.750 RESID 101 (L): HA 5.192 5.192 5.665 -0.473 RESID 101 (L): C 171.718 171.718 175.060 -3.342 RESID 101 (L): CA 49.501 49.501 53.597 -4.096 RESID 101 (L): CB 42.006 42.006 44.891 -2.885 RESID 101 (L): H 8.536 8.536 8.510 0.026 RESID 102 (F): N 119.803 119.803 121.808 -2.005 RESID 102 (F): HA 5.324 5.324 4.974 0.350 RESID 102 (F): CA 52.215 52.215 54.277 -2.062 RESID 102 (F): CB 39.528 39.528 41.739 -2.211 RESID 102 (F): H 8.733 8.733 8.605 0.128 RESID 103 (T): N 107.681 107.681 116.107 -8.426 RESID 103 (T): HA 5.646 5.646 4.792 0.854 RESID 103 (T): C 172.052 172.052 173.859 -1.807 RESID 103 (T): CA 55.611 55.611 61.172 -5.561 RESID 103 (T): CB 69.217 69.217 69.329 -0.111 RESID 103 (T): H 7.940 7.940 8.313 -0.373 RESID 104 (A): N 121.958 121.958 129.015 -7.057 RESID 104 (A): HA 4.573 4.573 4.983 -0.410 RESID 104 (A): C 172.992 172.992 175.200 -2.208 RESID 104 (A): CA 47.683 47.683 50.417 -2.735 RESID 104 (A): CB 20.951 20.951 22.891 -1.940 RESID 104 (A): H 8.651 8.651 9.161 -0.510 RESID 105 (L): N 120.296 120.296 119.563 0.733 RESID 105 (L): HA 4.934 4.934 5.172 -0.238 RESID 105 (L): C 172.031 172.031 178.948 -6.917 RESID 105 (L): CA 50.859 50.859 52.911 -2.052 RESID 105 (L): CB 40.201 40.201 43.349 -3.148 RESID 105 (L): H 8.351 8.351 9.393 -1.042 RESID 106 (A): N 124.152 124.152 123.530 0.622 RESID 106 (A): HA 3.827 3.827 4.018 -0.191 RESID 106 (A): C 178.338 178.338 179.076 -0.738 RESID 106 (A): CA 54.032 54.032 55.281 -1.249 RESID 106 (A): CB 15.507 15.507 18.461 -2.954 RESID 106 (A): H 8.068 8.068 8.382 -0.314 RESID 107 (E): N 115.897 115.897 114.741 1.156 RESID 107 (E): HA 4.261 4.261 4.102 0.159 RESID 107 (E): C 174.892 174.892 176.568 -1.676 RESID 107 (E): CA 56.292 56.292 57.658 -1.366 RESID 107 (E): CB 26.159 26.159 28.931 -2.772 RESID 107 (E): H 9.664 9.664 8.771 0.893 RESID 108 (E): N 115.684 115.684 118.243 -2.559 RESID 108 (E): HA 4.512 4.512 4.432 0.080 RESID 108 (E): CA 52.671 52.671 55.418 -2.747 RESID 108 (E): CB 27.747 27.747 29.520 -1.774 RESID 108 (E): H 7.632 7.632 7.970 -0.338 RESID 109 (K): N 119.324 119.324 122.093 -2.769 RESID 109 (K): HA 3.843 3.843 4.277 -0.434 RESID 109 (K): C 169.839 169.839 175.744 -5.905 RESID 109 (K): CA 60.592 60.592 61.359 -0.767 RESID 109 (K): CB 28.655 28.655 31.156 -2.501 RESID 109 (K): H 7.552 7.552 7.447 0.105 RESID 110 (P): HA 3.925 3.925 4.418 -0.493 RESID 110 (P): C 174.285 174.285 179.107 -4.822 RESID 110 (P): CA 63.998 63.998 65.739 -1.741 RESID 110 (P): CB 27.747 27.747 31.419 -3.672 RESID 111 (Y): N 114.378 114.378 118.343 -3.965 RESID 111 (Y): HA 3.830 3.830 4.325 -0.495 RESID 111 (Y): C 176.584 176.584 177.932 -1.348 RESID 111 (Y): CA 56.745 56.745 60.580 -3.835 RESID 111 (Y): CB 33.638 33.638 37.123 -3.485 RESID 111 (Y): H 6.388 6.388 8.469 -2.081 RESID 112 (A): N 124.190 124.190 122.269 1.921 RESID 112 (A): HA 3.899 3.899 4.135 -0.236 RESID 112 (A): C 176.208 176.208 179.517 -3.309 RESID 112 (A): CA 52.667 52.667 55.374 -2.707 RESID 112 (A): CB 16.420 16.420 18.375 -1.955 RESID 112 (A): H 8.620 8.620 7.782 0.838 RESID 113 (I): N 118.663 118.663 118.673 -0.010 RESID 113 (I): HA 3.326 3.326 3.873 -0.547 RESID 113 (I): C 175.477 175.477 178.201 -2.724 RESID 113 (I): CA 64.221 64.221 63.153 1.068 RESID 113 (I): CB 35.664 35.664 36.699 -1.035 RESID 113 (I): H 8.640 8.640 7.877 0.763 RESID 114 (F): N 121.946 121.946 120.384 1.562 RESID 114 (F): HA 4.550 4.550 4.191 0.359 RESID 114 (F): C 175.372 175.372 177.094 -1.722 RESID 114 (F): CA 59.451 59.451 61.203 -1.752 RESID 114 (F): CB 37.723 37.723 38.903 -1.180 RESID 114 (F): H 7.777 7.777 8.422 -0.645 RESID 115 (H): N 118.270 118.270 119.089 -0.819 RESID 115 (H): HA 3.920 3.920 3.943 -0.023 RESID 115 (H): C 174.328 174.328 177.084 -2.756 RESID 115 (H): CA 57.425 57.425 59.519 -2.094 RESID 115 (H): CB 30.010 30.010 30.523 -0.513 RESID 115 (H): H 8.276 8.276 7.962 0.314 RESID 116 (F): N 109.884 109.884 115.127 -5.243 RESID 116 (F): HA 4.440 4.440 4.513 -0.073 RESID 116 (F): C 174.850 174.850 176.697 -1.847 RESID 116 (F): CA 57.199 57.199 59.405 -2.206 RESID 116 (F): CB 34.997 34.997 38.487 -3.490 RESID 116 (F): H 8.614 8.614 8.419 0.195 RESID 117 (T): N 116.995 116.995 114.950 2.045 RESID 117 (T): HA 4.309 4.309 3.948 0.361 RESID 117 (T): CA 64.224 64.224 65.762 -1.538 RESID 117 (T): CB 65.341 65.341 68.994 -3.653 RESID 117 (T): H 7.623 7.623 7.718 -0.095 RESID 118 (G): N 106.807 106.807 106.073 0.734 RESID 118 (G): C 167.625 167.625 171.939 -4.314 RESID 118 (G): CA 41.569 41.569 44.872 -3.303 RESID 118 (G): H 6.897 6.897 8.096 -1.199 RESID 119 (P): HA 4.668 4.668 4.609 0.059 RESID 119 (P): C 174.690 174.690 176.578 -1.888 RESID 119 (P): CA 60.373 60.373 62.377 -2.004 RESID 119 (P): CB 32.051 32.051 32.622 -0.571 RESID 120 (V): N 122.263 122.263 126.868 -4.605 RESID 120 (V): HA 3.025 3.025 3.405 -0.380 RESID 120 (V): C 174.670 174.670 177.184 -2.514 RESID 120 (V): CA 64.901 64.901 64.860 0.041 RESID 120 (V): CB 28.422 28.422 32.052 -3.630 RESID 120 (V): H 9.418 9.418 8.465 0.953 RESID 121 (S): N 113.164 113.164 115.159 -1.995 RESID 121 (S): HA 3.815 3.815 4.028 -0.213 RESID 121 (S): CA 58.791 58.791 61.327 -2.535 RESID 121 (S): CB 58.548 58.548 62.108 -3.560 RESID 121 (S): H 8.380 8.380 8.301 0.079 RESID 122 (Y): N 124.525 124.525 123.288 1.237 RESID 122 (Y): HA 4.177 4.177 4.080 0.097 RESID 122 (Y): C 173.262 173.262 177.008 -3.746 RESID 122 (Y): CA 56.524 56.524 61.521 -4.997 RESID 122 (Y): CB 36.811 36.811 38.306 -1.495 RESID 122 (Y): H 6.441 6.441 7.600 -1.159 RESID 123 (L): N 117.017 117.017 118.850 -1.833 RESID 123 (L): HA 3.506 3.506 3.625 -0.119 RESID 123 (L): C 176.772 176.772 178.739 -1.967 RESID 123 (L): CA 54.702 54.702 57.698 -2.996 RESID 123 (L): CB 37.952 37.952 41.216 -3.264 RESID 123 (L): H 7.416 7.416 7.057 0.359 RESID 124 (I): N 117.820 117.820 119.056 -1.236 RESID 124 (I): HA 3.502 3.502 3.478 0.024 RESID 124 (I): C 175.957 175.957 178.235 -2.278 RESID 124 (I): CA 62.871 62.871 65.039 -2.168 RESID 124 (I): CB 35.225 35.225 37.179 -1.954 RESID 124 (I): H 8.440 8.440 8.076 0.364 RESID 125 (R): N 120.740 120.740 118.809 1.931 RESID 125 (R): HA 4.103 4.103 3.957 0.146 RESID 125 (R): C 176.813 176.813 178.954 -2.141 RESID 125 (R): CA 56.973 56.973 58.281 -1.308 RESID 125 (R): CB 27.288 27.288 29.245 -1.957 RESID 125 (R): H 7.086 7.086 7.682 -0.596 RESID 126 (I): N 122.126 122.126 120.767 1.359 RESID 126 (I): HA 3.413 3.413 3.335 0.078 RESID 126 (I): C 171.718 171.718 177.865 -6.147 RESID 126 (I): CA 59.917 59.917 63.551 -3.634 RESID 126 (I): CB 33.627 33.627 36.870 -3.243 RESID 126 (I): H 7.811 7.811 7.742 0.069 RESID 127 (R): N 119.063 119.063 119.615 -0.552 RESID 127 (R): HA 3.913 3.913 3.998 -0.085 RESID 127 (R): C 177.001 177.001 178.748 -1.747 RESID 127 (R): CA 57.659 57.659 58.795 -1.136 RESID 127 (R): CB 27.521 27.521 29.051 -1.530 RESID 127 (R): H 8.807 8.807 8.407 0.400 RESID 128 (A): N 122.268 122.268 121.210 1.058 RESID 128 (A): HA 4.182 4.182 4.178 0.004 RESID 128 (A): C 177.502 177.502 179.615 -2.113 RESID 128 (A): CA 52.443 52.443 54.780 -2.337 RESID 128 (A): CB 15.059 15.059 18.078 -3.019 RESID 128 (A): H 7.987 7.987 7.920 0.067 RESID 129 (A): N 121.273 121.273 122.053 -0.780 RESID 129 (A): HA 4.265 4.265 4.088 0.177 RESID 129 (A): C 178.735 178.735 179.936 -1.201 RESID 129 (A): CA 52.226 52.226 55.079 -2.853 RESID 129 (A): CB 15.512 15.512 18.448 -2.936 RESID 129 (A): H 7.528 7.528 7.822 -0.294 RESID 130 (L): N 118.557 118.557 118.422 0.135 RESID 130 (L): HA 4.205 4.205 4.011 0.194 RESID 130 (L): C 177.106 177.106 179.464 -2.358 RESID 130 (L): CA 54.709 54.709 58.216 -3.507 RESID 130 (L): CB 38.618 38.618 41.684 -3.066 RESID 130 (L): H 8.388 8.388 8.577 -0.189 RESID 131 (K): N 121.673 121.673 120.413 1.260 RESID 131 (K): HA 4.271 4.271 4.193 0.078 RESID 131 (K): C 177.440 177.440 179.212 -1.772 RESID 131 (K): CA 56.753 56.753 59.110 -2.357 RESID 131 (K): CB 29.557 29.557 32.039 -2.482 RESID 131 (K): H 8.325 8.325 8.087 0.238 RESID 132 (K): N 117.933 117.933 117.638 0.295 RESID 132 (K): HA 4.158 4.158 4.195 -0.037 RESID 132 (K): C 174.642 174.642 178.625 -3.983 RESID 132 (K): CA 56.065 56.065 57.736 -1.671 RESID 132 (K): CB 29.557 29.557 32.119 -2.562 RESID 132 (K): H 7.342 7.342 7.713 -0.371 RESID 133 (K): N 116.405 116.405 116.878 -0.473 RESID 133 (K): HA 4.417 4.417 4.415 0.002 RESID 133 (K): C 171.781 171.781 176.186 -4.405 RESID 133 (K): CA 52.443 52.443 55.675 -3.232 RESID 133 (K): CB 30.465 30.465 32.302 -1.837 RESID 133 (K): H 7.373 7.373 7.724 -0.351 RESID 134 (N): N 112.355 112.355 115.477 -3.122 RESID 134 (N): HA 4.339 4.339 4.442 -0.103 RESID 134 (N): C 171.133 171.133 173.156 -2.023 RESID 134 (N): CA 51.993 51.993 53.953 -1.960 RESID 134 (N): CB 34.091 34.091 37.140 -3.049 RESID 134 (N): H 7.969 7.969 7.540 0.429 RESID 135 (Y): N 114.995 114.995 117.994 -2.999 RESID 135 (Y): HA 5.705 5.705 5.271 0.434 RESID 135 (Y): C 173.556 173.556 174.255 -0.699 RESID 135 (Y): CA 53.351 53.351 56.764 -3.413 RESID 135 (Y): CB 39.756 39.756 43.154 -3.398 RESID 135 (Y): H 7.748 7.748 8.566 -0.818 RESID 136 (K): N 121.899 121.899 123.794 -1.895 RESID 136 (K): HA 4.636 4.636 4.795 -0.159 RESID 136 (K): C 170.632 170.632 174.478 -3.846 RESID 136 (K): CA 52.452 52.452 54.619 -2.167 RESID 136 (K): CB 33.182 33.182 35.872 -2.690 RESID 136 (K): H 9.319 9.319 8.893 0.426 RESID 137 (L): N 126.698 126.698 128.356 -1.658 RESID 137 (L): HA 5.372 5.372 4.734 0.638 RESID 137 (L): C 172.679 172.679 175.492 -2.813 RESID 137 (L): CA 50.631 50.631 54.979 -4.348 RESID 137 (L): CB 44.069 44.069 43.632 0.437 RESID 137 (L): H 8.856 8.856 8.780 0.076 RESID 138 (N): N 125.299 125.299 121.210 4.089 RESID 138 (N): HA 4.750 4.750 5.105 -0.355 RESID 138 (N): C 172.198 172.198 176.252 -4.054 RESID 138 (N): CA 49.727 49.727 52.688 -2.961 RESID 138 (N): CB 35.446 35.446 42.231 -6.785 RESID 138 (N): H 8.856 8.856 8.653 0.203 RESID 139 (Q): N 116.462 116.462 119.661 -3.199 RESID 139 (Q): HA 3.538 3.538 4.107 -0.569 RESID 139 (Q): C 171.363 171.363 176.177 -4.814 RESID 139 (Q): CA 54.480 54.480 58.846 -4.367 RESID 139 (Q): CB 23.668 23.668 28.657 -4.989 RESID 139 (Q): H 9.317 9.317 8.944 0.373 RESID 140 (Y): N 120.138 120.138 112.858 7.280 RESID 140 (Y): HA 4.507 4.507 4.601 -0.094 RESID 140 (Y): CA 54.480 54.480 57.900 -3.420 RESID 140 (Y): CB 35.452 35.452 39.224 -3.772 RESID 140 (Y): H 8.590 8.590 7.713 0.877 RESID 141 (G): N 105.529 105.529 104.147 1.382 RESID 141 (G): C 165.370 165.370 172.094 -6.724 RESID 141 (G): CA 41.566 41.566 45.017 -3.451 RESID 141 (G): H 7.236 7.236 7.621 -0.385 RESID 142 (L): N 119.237 119.237 120.014 -0.777 RESID 142 (L): HA 4.947 4.947 5.384 -0.437 RESID 142 (L): C 169.860 169.860 175.497 -5.637 RESID 142 (L): CA 50.180 50.180 53.103 -2.923 RESID 142 (L): CB 42.700 42.700 45.925 -3.225 RESID 142 (L): H 7.516 7.516 8.688 -1.172 RESID 143 (F): N 122.506 122.506 120.145 2.361 RESID 143 (F): HA 5.096 5.096 5.096 0.000 RESID 143 (F): C 172.470 172.470 174.857 -2.387 RESID 143 (F): CA 53.571 53.571 56.966 -3.395 RESID 143 (F): CB 40.430 40.430 41.687 -1.257 RESID 143 (F): H 9.403 9.403 9.257 0.146 RESID 144 (K): N 122.899 122.899 126.048 -3.149 RESID 144 (K): HA 4.683 4.683 3.974 0.709 RESID 144 (K): C 174.224 174.224 176.878 -2.654 RESID 144 (K): CA 52.670 52.670 55.181 -2.511 RESID 144 (K): CB 31.598 31.598 31.996 -0.398 RESID 144 (K): H 8.931 8.931 8.970 -0.039 RESID 145 (N): N 126.562 126.562 125.922 0.640 RESID 145 (N): HA 4.250 4.250 4.210 0.040 RESID 145 (N): CA 53.223 53.223 56.745 -3.522 RESID 145 (N): CB 34.577 34.577 37.664 -3.087 RESID 145 (N): H 9.225 9.225 8.628 0.597 RESID 146 (Q): N 112.109 112.109 114.962 -2.853 RESID 146 (Q): HA 3.990 3.990 4.633 -0.643 RESID 146 (Q): CA 54.316 54.316 55.780 -1.464 RESID 146 (Q): CB 25.019 25.019 31.336 -6.317 RESID 146 (Q): H 8.869 8.869 8.383 0.486 RESID 147 (T): N 116.974 116.974 120.100 -3.126 RESID 147 (T): HA 4.560 4.560 4.546 0.014 RESID 147 (T): C 170.444 170.444 172.941 -2.497 RESID 147 (T): CA 59.235 59.235 62.617 -3.382 RESID 147 (T): CB 68.081 68.081 69.906 -1.825 RESID 147 (T): H 8.018 8.018 8.342 -0.324 RESID 148 (L): N 130.060 130.060 129.754 0.306 RESID 148 (L): HA 3.652 3.652 4.449 -0.797 RESID 148 (L): C 173.952 173.952 175.739 -1.787 RESID 148 (L): CA 53.120 53.120 54.862 -1.742 RESID 148 (L): CB 39.982 39.982 42.731 -2.749 RESID 148 (L): H 8.717 8.717 8.653 0.064 RESID 149 (V): N 130.244 130.244 126.765 3.479 RESID 149 (V): HA 4.222 4.222 4.598 -0.376 RESID 149 (V): C 172.094 172.094 174.003 -1.909 RESID 149 (V): CA 56.970 56.970 58.398 -1.428 RESID 149 (V): CB 29.780 29.780 34.277 -4.497 RESID 149 (V): H 9.015 9.015 9.049 -0.034 RESID 150 (P): HA 4.534 4.534 4.454 0.080 RESID 150 (P): C 173.323 173.323 175.780 -2.457 RESID 150 (P): CA 59.697 59.697 62.201 -2.504 RESID 150 (P): CB 27.064 27.064 32.431 -5.367 RESID 151 (L): N 123.695 123.695 117.440 6.255 RESID 151 (L): HA 4.395 4.395 4.680 -0.285 RESID 151 (L): C 174.892 174.892 177.131 -2.239 RESID 151 (L): CA 51.545 51.545 53.586 -2.041 RESID 151 (L): CB 42.476 42.476 42.035 0.441 RESID 151 (L): H 7.941 7.941 8.289 -0.348 RESID 152 (K): N 126.881 126.881 121.538 5.343 RESID 152 (K): HA 4.505 4.505 4.483 0.022 RESID 152 (K): C 172.261 172.261 175.281 -3.020 RESID 152 (K): CA 52.335 52.335 56.157 -3.822 RESID 152 (K): CB 27.594 27.594 32.334 -4.740 RESID 152 (K): H 9.306 9.306 8.606 0.700 RESID 153 (I): N 114.198 114.198 115.902 -1.704 RESID 153 (I): HA 4.584 4.584 4.418 0.166 RESID 153 (I): C 173.075 173.075 173.844 -0.769 RESID 153 (I): CA 56.304 56.304 59.379 -3.075 RESID 153 (I): CB 39.979 39.979 40.749 -0.770 RESID 153 (I): H 7.154 7.154 7.600 -0.446 RESID 154 (T): N 111.055 111.055 113.570 -2.515 RESID 154 (T): HA 4.539 4.539 4.543 -0.004 RESID 154 (T): CA 59.704 59.704 61.376 -1.672 RESID 154 (T): CB 68.529 68.529 69.757 -1.228 RESID 154 (T): H 9.370 9.370 8.295 1.075 RESID 155 (T): N 111.163 111.163 116.498 -5.335 RESID 155 (T): HA 4.899 4.899 4.583 0.316 RESID 155 (T): C 172.081 172.081 175.077 -2.996 RESID 155 (T): CA 56.519 56.519 60.244 -3.725 RESID 155 (T): CB 70.667 70.667 71.309 -0.642 RESID 155 (T): H 7.692 7.692 7.609 0.083 RESID 156 (E): N 123.371 123.371 124.216 -0.845 RESID 156 (E): HA 3.758 3.758 3.889 -0.131 RESID 156 (E): CA 56.758 56.758 60.914 -4.156 RESID 156 (E): CB 26.873 26.873 29.006 -2.133 RESID 156 (E): H 9.411 9.411 8.997 0.414 RESID 157 (K): N 119.344 119.344 118.572 0.772 RESID 157 (K): HA 3.791 3.791 3.776 0.015 RESID 157 (K): C 175.957 175.957 178.924 -2.967 RESID 157 (K): CA 57.879 57.879 59.645 -1.766 RESID 157 (K): CB 29.768 29.768 31.435 -1.667 RESID 157 (K): H 8.238 8.238 8.277 -0.039 RESID 158 (E): N 117.820 117.820 119.332 -1.512 RESID 158 (E): HA 3.849 3.849 4.111 -0.262 RESID 158 (E): C 176.131 176.131 178.904 -2.773 RESID 158 (E): CA 56.296 56.296 59.145 -2.849 RESID 158 (E): CB 27.519 27.519 28.929 -1.410 RESID 158 (E): H 7.581 7.581 8.184 -0.603 RESID 159 (L): N 120.044 120.044 121.231 -1.187 RESID 159 (L): HA 3.637 3.637 4.010 -0.373 RESID 159 (L): C 173.681 173.681 178.496 -4.815 RESID 159 (L): CA 55.843 55.843 58.278 -2.435 RESID 159 (L): CB 38.381 38.381 41.813 -3.432 RESID 159 (L): H 7.576 7.576 8.078 -0.502 RESID 160 (I): N 117.708 117.708 116.779 0.929 RESID 160 (I): HA 3.182 3.182 3.540 -0.358 RESID 160 (I): C 174.328 174.328 177.890 -3.562 RESID 160 (I): CA 62.868 62.868 65.123 -2.255 RESID 160 (I): CB 35.893 35.893 37.151 -1.258 RESID 160 (I): H 7.823 7.823 8.414 -0.591 RESID 161 (K): N 117.822 117.822 120.071 -2.249 RESID 161 (K): HA 4.214 4.214 4.081 0.133 RESID 161 (K): C 178.212 178.212 179.352 -1.140 RESID 161 (K): CA 56.516 56.516 58.408 -1.892 RESID 161 (K): CB 29.333 29.333 31.626 -2.293 RESID 161 (K): H 7.435 7.435 8.395 -0.960 RESID 162 (E): N 121.391 121.391 119.524 1.867 RESID 162 (E): HA 3.960 3.960 4.053 -0.093 RESID 162 (E): C 175.978 175.978 177.993 -2.015 RESID 162 (E): CA 55.832 55.832 58.469 -2.637 RESID 162 (E): CB 26.156 26.156 29.397 -3.241 RESID 162 (E): H 8.255 8.255 7.851 0.404 RESID 163 (L): N 116.062 116.062 116.285 -0.223 RESID 163 (L): HA 3.949 3.949 3.948 0.001 RESID 163 (L): CA 52.671 52.671 55.479 -2.808 RESID 163 (L): CB 39.530 39.530 42.569 -3.039 RESID 163 (L): H 7.833 7.833 7.845 -0.012 RESID 164 (G): N 104.226 104.226 104.109 0.117 RESID 164 (G): C 171.697 171.697 174.060 -2.363 RESID 164 (G): CA 42.242 42.242 44.676 -2.434 RESID 164 (G): H 7.620 7.620 7.604 0.016 RESID 165 (F): N 118.516 118.516 118.905 -0.389 RESID 165 (F): HA 4.862 4.862 4.968 -0.106 RESID 165 (F): C 171.843 171.843 174.632 -2.789 RESID 165 (F): CA 53.361 53.361 55.910 -2.549 RESID 165 (F): CB 38.621 38.621 42.466 -3.845 RESID 165 (F): H 7.333 7.333 8.383 -1.050 RESID 166 (T): N 116.657 116.657 113.703 2.954 RESID 166 (T): HA 4.138 4.138 4.442 -0.304 RESID 166 (T): C 171.739 171.739 174.038 -2.299 RESID 166 (T): CA 60.154 60.154 61.627 -1.473 RESID 166 (T): CB 67.148 67.148 70.101 -2.953 RESID 166 (T): H 8.514 8.514 8.793 -0.279 RESID 167 (Y): N 127.611 127.611 125.815 1.796 RESID 167 (Y): HA 4.040 4.040 4.459 -0.419 RESID 167 (Y): CA 58.110 58.110 58.982 -0.872 RESID 167 (Y): CB 35.312 35.312 38.858 -3.546 RESID 167 (Y): H 8.995 8.995 8.693 0.302 RESID 168 (R): N 126.847 126.847 125.952 0.895 RESID 168 (R): HA 4.472 4.472 4.452 0.020 RESID 168 (R): C 172.971 172.971 174.584 -1.613 RESID 168 (R): CA 49.948 49.948 53.773 -3.825 RESID 168 (R): CB 30.236 30.236 32.465 -2.229 RESID 168 (R): H 7.205 7.205 8.235 -1.030 RESID 169 (I): N 120.147 120.147 119.158 0.989 RESID 169 (I): HA 4.126 4.126 4.358 -0.232 RESID 169 (I): C 172.031 172.031 175.495 -3.464 RESID 169 (I): CA 58.334 58.334 58.040 0.294 RESID 169 (I): CB 32.957 32.957 38.012 -5.055 RESID 169 (I): H 8.351 8.351 8.120 0.231 RESID 170 (P): HA 3.361 3.361 4.127 -0.766 RESID 170 (P): C 174.623 174.623 178.397 -3.774 RESID 170 (P): CA 64.454 64.454 64.975 -0.521 RESID 170 (P): CB 29.329 29.329 31.505 -2.176 RESID 171 (K): N 113.088 113.088 118.287 -5.199 RESID 171 (K): HA 4.295 4.295 4.076 0.219 RESID 171 (K): C 173.347 173.347 177.910 -4.563 RESID 171 (K): CA 55.167 55.167 59.085 -3.918 RESID 171 (K): CB 30.010 30.010 31.742 -1.732 RESID 171 (K): H 8.334 8.334 8.371 -0.037 RESID 172 (K): N 116.602 116.602 117.081 -0.479 RESID 172 (K): HA 4.320 4.320 4.325 -0.005 RESID 172 (K): C 172.867 172.867 176.040 -3.173 RESID 172 (K): CA 51.763 51.763 54.367 -2.604 RESID 172 (K): CB 30.010 30.010 32.733 -2.723 RESID 172 (K): H 7.806 7.806 7.401 0.405 RESID 173 (R): N 121.494 121.494 118.931 2.563 RESID 173 (R): HA 3.404 3.404 3.830 -0.426 RESID 173 (R): C 170.089 170.089 175.037 -4.948 RESID 173 (R): CA 54.713 54.713 56.980 -2.267 RESID 173 (R): CB 26.837 26.837 28.931 -2.094 RESID 173 (R): H 6.852 6.852 7.448 -0.596 N HA C CA CB H RESID 3 (T): 1.853 0.341 -2.773 -1.915 -1.857 0.330 RESID 4 (L): -1.493 -0.122 -2.736 -2.283 -3.889 -0.704 RESID 5 (I): -0.253 -0.020 -2.228 -2.863 -1.977 -0.323 RESID 6 (Q): 0.355 -0.034 -2.694 -3.235 -1.720 -0.246 RESID 7 (G): -0.868 ----- -4.056 -2.589 ----- 0.128 RESID 8 (K): -2.081 -0.275 -1.642 -1.105 -2.523 0.888 RESID 9 (K): 0.331 0.071 -1.805 -2.258 -2.722 -0.003 RESID 10 (I): 3.821 -1.021 -2.697 -2.045 -3.114 -0.526 RESID 11 (V): -2.092 -0.243 -3.358 -1.850 -2.667 -0.226 RESID 12 (N): -2.015 -0.018 ----- -2.539 -2.538 -0.190 RESID 13 (H): 0.250 -0.146 -3.032 -1.754 -0.378 0.120 RESID 14 (L): -3.391 -0.156 -3.348 -3.526 -2.165 -0.419 RESID 15 (R): -3.527 -0.188 -4.377 -1.974 -2.593 -0.823 RESID 16 (S): -5.749 0.323 -1.353 -5.953 -1.923 -0.828 RESID 17 (R): 3.714 -0.074 0.630 -1.231 -1.297 0.287 RESID 18 (L): 1.342 0.411 -1.997 -2.362 -2.026 1.282 RESID 19 (A): 1.484 -0.030 -4.113 -3.063 -1.037 0.004 RESID 20 (F): -6.527 0.508 -3.086 -2.413 -2.412 -0.355 RESID 21 (E): 1.442 -0.135 -2.405 -1.883 -5.033 -1.316 RESID 22 (Y): -0.945 -0.175 -2.998 -2.849 -2.318 -0.337 RESID 23 (N): 0.001 -0.153 -2.384 -3.262 -2.984 -0.437 RESID 24 (G): 0.526 ----- -3.053 -2.228 ----- 0.083 RESID 25 (Q): -1.197 0.096 -4.129 -3.619 -0.985 -0.362 RESID 26 (L): -1.670 -0.103 -3.180 -2.925 -3.504 -0.217 RESID 27 (I): 5.300 -0.353 -1.874 -1.607 -4.045 -0.114 RESID 28 (K): -1.770 -0.345 -2.038 -1.944 -2.541 -0.248 RESID 29 (I): 4.986 -0.419 -1.367 -2.109 -3.933 -0.512 RESID 30 (L): 7.152 -1.188 ----- -0.279 -4.464 0.819 RESID 31 (S): 1.876 -0.215 ----- -1.815 -2.562 -0.143 RESID 32 (K): -2.815 0.081 -3.756 -3.291 -3.746 -0.326 RESID 33 (N): 5.295 0.063 -0.950 -3.848 -5.190 0.159 RESID 34 (I): -1.728 0.117 -1.060 -2.419 -3.325 0.029 RESID 35 (V): 1.406 -0.013 -1.726 -2.694 -2.248 0.579 RESID 36 (A): -1.535 0.004 -2.906 -1.379 -3.272 0.280 RESID 37 (V): -3.441 0.180 -1.818 -2.751 -4.399 -0.392 RESID 38 (G): -1.231 ----- -2.885 -1.921 ----- 0.301 RESID 39 (S): -0.574 0.122 ----- -3.804 -3.064 -0.477 RESID 40 (L): 1.315 -0.047 0.332 -1.012 -1.641 0.436 RESID 41 (R): 2.767 -0.137 -3.439 -2.090 -3.309 -0.754 RESID 42 (R): -5.915 -0.588 -5.428 -1.272 -3.363 -0.559 RESID 43 (E): -2.195 -0.369 -1.749 -2.897 -4.099 -0.151 RESID 44 (E): -0.073 -0.277 -4.865 -0.064 -4.657 -0.715 RESID 45 (K): -5.410 -0.339 -1.926 -1.440 -2.823 -0.648 RESID 46 (M): -1.058 0.324 -3.044 -5.156 -4.398 0.173 RESID 47 (L): -2.879 0.070 -4.309 -4.061 -4.611 0.591 RESID 48 (N): 4.611 -0.143 -2.685 -1.573 -4.519 1.321 RESID 49 (D): 4.745 -0.626 ----- -3.526 -5.286 0.040 RESID 50 (V): -2.402 -0.048 -4.598 -1.865 -1.908 -0.545 RESID 51 (D): -2.227 0.270 ----- -3.035 -2.735 0.282 RESID 52 (L): 1.106 0.006 -4.909 -3.571 -1.316 0.371 RESID 53 (L): 1.063 0.284 ----- -3.908 0.342 0.273 RESID 54 (I): 2.744 0.074 -2.894 -3.847 -1.537 0.260 RESID 55 (I): -1.883 0.041 -2.058 -4.977 -5.210 0.435 RESID 56 (V): 3.220 -0.317 ----- -1.911 -3.663 0.358 RESID 57 (P): ----- -0.062 -2.195 -1.263 -2.038 ----- RESID 58 (E): -3.968 0.277 -2.917 -3.288 -2.853 -1.071 RESID 59 (K): 1.956 -0.065 -1.723 -2.350 -2.673 0.202 RESID 60 (K): -2.487 0.318 -3.605 -2.397 -2.180 0.939 RESID 61 (L): -2.403 0.560 -3.796 -4.583 -1.658 -0.334 RESID 62 (L): -0.214 -0.094 ----- -1.332 -2.808 -0.250 RESID 63 (K): -3.170 -0.154 -6.244 -3.414 -3.205 0.456 RESID 64 (H): -2.910 0.040 -3.137 -4.058 0.285 -0.055 RESID 65 (V): 3.159 -0.524 -2.806 -0.194 -3.288 -0.027 RESID 66 (L): -5.050 -0.030 -2.031 -1.914 -4.768 1.420 RESID 67 (P): ----- 0.147 -3.340 -1.968 -3.098 ----- RESID 68 (N): -4.318 0.266 ----- -3.841 -2.865 -1.079 RESID 69 (I): -1.241 0.003 -2.133 -2.785 -4.762 -1.459 RESID 70 (R): 0.468 0.551 -1.893 -2.337 -3.424 -0.232 RESID 71 (I): -0.426 -0.036 -3.091 -2.480 -5.220 -1.127 RESID 72 (K): -0.700 0.016 -2.502 -2.980 -1.878 0.148 RESID 73 (G): 1.183 ----- -2.701 -1.827 ----- 0.063 RESID 74 (L): -0.090 0.231 -2.473 -2.822 -3.882 -0.285 RESID 75 (S): 1.222 0.085 -3.201 -1.771 -2.151 0.401 RESID 76 (F): -3.219 -0.206 -4.322 -2.038 -2.620 0.334 RESID 77 (S): -0.449 -0.128 ----- -3.926 -2.558 -0.081 RESID 78 (V): 0.398 -0.090 -2.383 -1.658 -2.960 0.266 RESID 79 (K): 0.976 -0.511 -0.594 -0.584 -7.202 0.027 RESID 80 (V): -3.345 -0.038 ----- -1.603 -2.889 -0.791 RESID 81 (C): 1.250 -0.061 -4.055 -1.238 -4.846 0.132 RESID 82 (G): 2.964 ----- -5.766 -5.174 ----- -0.435 RESID 83 (E): -2.635 -0.436 -1.510 0.135 -1.785 -0.222 RESID 84 (R): -4.228 0.425 -1.910 -4.003 -1.798 0.428 RESID 85 (K): -1.079 1.145 -3.068 -2.984 -0.854 -0.905 RESID 86 (C): 7.198 0.260 -4.588 -3.809 -1.696 0.844 RESID 87 (V): -1.606 0.312 -1.819 -2.826 -3.438 -0.264 RESID 88 (L): 1.554 -0.009 -1.995 -3.248 -4.308 0.457 RESID 89 (F): 0.228 0.312 -0.868 -3.985 -5.876 0.306 RESID 90 (I): 1.525 -0.574 -3.743 -3.583 -3.797 -0.296 RESID 91 (E): 0.803 -0.341 -2.229 -2.764 -4.676 -1.133 RESID 92 (W): 2.718 -0.232 -2.291 -3.001 -3.756 -0.010 RESID 93 (E): 5.442 -0.116 -2.382 -2.561 -3.378 -0.193 RESID 94 (K): -3.349 -0.262 -3.103 -2.108 -3.670 0.265 RESID 95 (K): 2.319 -0.053 -2.872 -3.284 -3.835 0.180 RESID 96 (T): -0.607 0.012 -1.381 -1.129 -2.990 -0.422 RESID 97 (Y): 1.107 -0.408 -3.135 -1.375 -0.183 -0.538 RESID 98 (Q): 3.972 -0.086 -4.460 -2.322 -2.427 -0.397 RESID 99 (L): 5.523 -0.211 -4.361 -3.146 -2.021 0.255 RESID 100 (D): 1.488 0.108 ----- -4.645 -3.629 0.226 RESID 101 (L): -0.750 -0.473 -3.342 -4.096 -2.885 0.026 RESID 102 (F): -2.005 0.350 ----- -2.062 -2.211 0.128 RESID 103 (T): -8.426 0.854 -1.807 -5.561 -0.111 -0.373 RESID 104 (A): -7.057 -0.410 -2.208 -2.735 -1.940 -0.510 RESID 105 (L): 0.733 -0.238 -6.917 -2.052 -3.148 -1.042 RESID 106 (A): 0.622 -0.191 -0.738 -1.249 -2.954 -0.314 RESID 107 (E): 1.156 0.159 -1.676 -1.366 -2.772 0.893 RESID 108 (E): -2.559 0.080 ----- -2.747 -1.774 -0.338 RESID 109 (K): -2.769 -0.434 -5.905 -0.767 -2.501 0.105 RESID 110 (P): ----- -0.493 -4.822 -1.741 -3.672 ----- RESID 111 (Y): -3.965 -0.495 -1.348 -3.835 -3.485 -2.081 RESID 112 (A): 1.921 -0.236 -3.309 -2.707 -1.955 0.838 RESID 113 (I): -0.010 -0.547 -2.724 1.068 -1.035 0.763 RESID 114 (F): 1.562 0.359 -1.722 -1.752 -1.180 -0.645 RESID 115 (H): -0.819 -0.023 -2.756 -2.094 -0.513 0.314 RESID 116 (F): -5.243 -0.073 -1.847 -2.206 -3.490 0.195 RESID 117 (T): 2.045 0.361 ----- -1.538 -3.653 -0.095 RESID 118 (G): 0.734 ----- -4.314 -3.303 ----- -1.199 RESID 119 (P): ----- 0.059 -1.888 -2.004 -0.571 ----- RESID 120 (V): -4.605 -0.380 -2.514 0.041 -3.630 0.953 RESID 121 (S): -1.995 -0.213 ----- -2.535 -3.560 0.079 RESID 122 (Y): 1.237 0.097 -3.746 -4.997 -1.495 -1.159 RESID 123 (L): -1.833 -0.119 -1.967 -2.996 -3.264 0.359 RESID 124 (I): -1.236 0.024 -2.278 -2.168 -1.954 0.364 RESID 125 (R): 1.931 0.146 -2.141 -1.308 -1.957 -0.596 RESID 126 (I): 1.359 0.078 -6.147 -3.634 -3.243 0.069 RESID 127 (R): -0.552 -0.085 -1.747 -1.136 -1.530 0.400 RESID 128 (A): 1.058 0.004 -2.113 -2.337 -3.019 0.067 RESID 129 (A): -0.780 0.177 -1.201 -2.853 -2.936 -0.294 RESID 130 (L): 0.135 0.194 -2.358 -3.507 -3.066 -0.189 RESID 131 (K): 1.260 0.078 -1.772 -2.357 -2.482 0.238 RESID 132 (K): 0.295 -0.037 -3.983 -1.671 -2.562 -0.371 RESID 133 (K): -0.473 0.002 -4.405 -3.232 -1.837 -0.351 RESID 134 (N): -3.122 -0.103 -2.023 -1.960 -3.049 0.429 RESID 135 (Y): -2.999 0.434 -0.699 -3.413 -3.398 -0.818 RESID 136 (K): -1.895 -0.159 -3.846 -2.167 -2.690 0.426 RESID 137 (L): -1.658 0.638 -2.813 -4.348 0.437 0.076 RESID 138 (N): 4.089 -0.355 -4.054 -2.961 -6.785 0.203 RESID 139 (Q): -3.199 -0.569 -4.814 -4.367 -4.989 0.373 RESID 140 (Y): 7.280 -0.094 ----- -3.420 -3.772 0.877 RESID 141 (G): 1.382 ----- -6.724 -3.451 ----- -0.385 RESID 142 (L): -0.777 -0.437 -5.637 -2.923 -3.225 -1.172 RESID 143 (F): 2.361 0.000 -2.387 -3.395 -1.257 0.146 RESID 144 (K): -3.149 0.709 -2.654 -2.511 -0.398 -0.039 RESID 145 (N): 0.640 0.040 ----- -3.522 -3.087 0.597 RESID 146 (Q): -2.853 -0.643 ----- -1.464 -6.317 0.486 RESID 147 (T): -3.126 0.014 -2.497 -3.382 -1.825 -0.324 RESID 148 (L): 0.306 -0.797 -1.787 -1.742 -2.749 0.064 RESID 149 (V): 3.479 -0.376 -1.909 -1.428 -4.497 -0.034 RESID 150 (P): ----- 0.080 -2.457 -2.504 -5.367 ----- RESID 151 (L): 6.255 -0.285 -2.239 -2.041 0.441 -0.348 RESID 152 (K): 5.343 0.022 -3.020 -3.822 -4.740 0.700 RESID 153 (I): -1.704 0.166 -0.769 -3.075 -0.770 -0.446 RESID 154 (T): -2.515 -0.004 ----- -1.672 -1.228 1.075 RESID 155 (T): -5.335 0.316 -2.996 -3.725 -0.642 0.083 RESID 156 (E): -0.845 -0.131 ----- -4.156 -2.133 0.414 RESID 157 (K): 0.772 0.015 -2.967 -1.766 -1.667 -0.039 RESID 158 (E): -1.512 -0.262 -2.773 -2.849 -1.410 -0.603 RESID 159 (L): -1.187 -0.373 -4.815 -2.435 -3.432 -0.502 RESID 160 (I): 0.929 -0.358 -3.562 -2.255 -1.258 -0.591 RESID 161 (K): -2.249 0.133 -1.140 -1.892 -2.293 -0.960 RESID 162 (E): 1.867 -0.093 -2.015 -2.637 -3.241 0.404 RESID 163 (L): -0.223 0.001 ----- -2.808 -3.039 -0.012 RESID 164 (G): 0.117 ----- -2.363 -2.434 ----- 0.016 RESID 165 (F): -0.389 -0.106 -2.789 -2.549 -3.845 -1.050 RESID 166 (T): 2.954 -0.304 -2.299 -1.473 -2.953 -0.279 RESID 167 (Y): 1.796 -0.419 ----- -0.872 -3.546 0.302 RESID 168 (R): 0.895 0.020 -1.613 -3.825 -2.229 -1.030 RESID 169 (I): 0.989 -0.232 -3.464 0.294 -5.055 0.231 RESID 170 (P): ----- -0.766 -3.774 -0.521 -2.176 ----- RESID 171 (K): -5.199 0.219 -4.563 -3.918 -1.732 -0.037 RESID 172 (K): -0.479 -0.005 -3.173 -2.604 -2.723 0.405 RESID 173 (R): 2.563 -0.426 -4.948 -2.267 -2.094 -0.596 DATA CS_STAT_INFO N RMS: 2.892 ppm Count: 166 Average Difference: 0.203 +/- 2.894 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 180 Average Difference: 0.068 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 3.166 ppm Count: 148 Average Difference: 2.874 +/- 1.332 ppm DATA CS_STAT_INFO CA RMS: 2.790 ppm Count: 172 Average Difference: 2.539 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 3.137 ppm Count: 164 Average Difference: 2.813 +/- 1.393 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 166 Average Difference: 0.073 +/- 0.574 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.190 121.190 116.681 4.509 RESID 2 (L): HA 4.872 4.872 5.017 -0.145 RESID 2 (L): C 171.175 171.175 175.181 -4.006 RESID 2 (L): CA 51.936 51.936 54.224 -2.288 RESID 2 (L): CB 40.888 40.888 43.571 -2.683 RESID 2 (L): H 9.067 9.067 8.177 0.890 RESID 3 (T): N 112.138 112.138 109.524 2.614 RESID 3 (T): HA 4.942 4.942 4.927 0.015 RESID 3 (T): C 172.982 172.982 175.671 -2.689 RESID 3 (T): CA 58.402 58.402 59.401 -0.999 RESID 3 (T): CB 68.621 68.621 71.055 -2.434 RESID 3 (T): H 8.542 8.542 8.138 0.404 RESID 4 (L): N 121.822 121.822 123.329 -1.507 RESID 4 (L): HA 3.981 3.981 4.048 -0.067 RESID 4 (L): C 175.540 175.540 178.101 -2.561 RESID 4 (L): CA 55.906 55.906 58.447 -2.541 RESID 4 (L): CB 37.757 37.757 42.007 -4.250 RESID 4 (L): H 7.674 7.674 8.198 -0.524 RESID 5 (I): N 114.871 114.871 113.863 1.008 RESID 5 (I): HA 3.699 3.699 3.707 -0.008 RESID 5 (I): C 175.606 175.606 177.758 -2.152 RESID 5 (I): CA 61.459 61.459 64.396 -2.937 RESID 5 (I): CB 35.073 35.073 37.135 -2.062 RESID 5 (I): H 7.698 7.698 7.753 -0.055 RESID 6 (Q): N 121.263 121.263 120.774 0.489 RESID 6 (Q): HA 4.026 4.026 4.072 -0.046 RESID 6 (Q): C 175.895 175.895 178.501 -2.606 RESID 6 (Q): CA 56.026 56.026 59.047 -3.022 RESID 6 (Q): CB 26.426 26.426 28.168 -1.742 RESID 6 (Q): H 7.724 7.724 7.702 0.022 RESID 7 (G): N 106.718 106.718 107.618 -0.900 RESID 7 (G): C 172.052 172.052 176.242 -4.190 RESID 7 (G): CA 44.696 44.696 47.251 -2.555 RESID 7 (G): H 8.613 8.613 8.485 0.128 RESID 8 (K): N 120.263 120.263 122.176 -1.913 RESID 8 (K): HA 3.764 3.764 4.108 -0.344 RESID 8 (K): C 176.772 176.772 178.526 -1.754 RESID 8 (K): CA 57.835 57.835 58.873 -1.038 RESID 8 (K): CB 29.780 29.780 32.302 -2.522 RESID 8 (K): H 8.402 8.402 7.770 0.632 RESID 9 (K): N 120.310 120.310 120.025 0.285 RESID 9 (K): HA 4.004 4.004 4.102 -0.098 RESID 9 (K): C 177.064 177.064 179.041 -1.977 RESID 9 (K): CA 57.266 57.266 59.694 -2.428 RESID 9 (K): CB 29.788 29.788 32.554 -2.766 RESID 9 (K): H 7.853 7.853 7.979 -0.127 RESID 10 (I): N 121.456 121.456 117.223 4.233 RESID 10 (I): HA 2.761 2.761 3.652 -0.891 RESID 10 (I): C 175.080 175.080 177.608 -2.528 RESID 10 (I): CA 62.706 62.706 64.972 -2.266 RESID 10 (I): CB 34.328 34.328 37.679 -3.352 RESID 10 (I): H 7.932 7.932 8.398 -0.466 RESID 11 (V): N 119.577 119.577 121.868 -2.291 RESID 11 (V): HA 3.172 3.172 3.488 -0.316 RESID 11 (V): C 174.412 174.412 177.724 -3.312 RESID 11 (V): CA 65.427 65.427 67.845 -2.418 RESID 11 (V): CB 28.364 28.364 31.294 -2.930 RESID 11 (V): H 8.082 8.082 8.433 -0.351 RESID 12 (N): N 115.867 115.867 117.824 -1.957 RESID 12 (N): HA 4.289 4.289 4.288 0.001 RESID 12 (N): CA 53.756 53.756 56.559 -2.803 RESID 12 (N): CB 35.670 35.670 38.286 -2.616 RESID 12 (N): H 7.879 7.879 8.373 -0.494 RESID 13 (H): N 119.426 119.426 119.354 0.072 RESID 13 (H): HA 4.228 4.228 4.299 -0.071 RESID 13 (H): C 175.080 175.080 177.967 -2.887 RESID 13 (H): CA 56.816 56.816 59.930 -3.114 RESID 13 (H): CB 29.333 29.333 30.204 -0.871 RESID 13 (H): H 7.838 7.838 7.810 0.028 RESID 14 (L): N 115.777 115.777 119.699 -3.922 RESID 14 (L): HA 3.794 3.794 3.944 -0.150 RESID 14 (L): C 176.396 176.396 179.426 -3.030 RESID 14 (L): CA 54.433 54.433 58.283 -3.850 RESID 14 (L): CB 39.472 39.472 41.700 -2.228 RESID 14 (L): H 8.381 8.381 8.721 -0.340 RESID 15 (R): N 115.213 115.213 118.257 -3.044 RESID 15 (R): HA 3.842 3.842 4.103 -0.261 RESID 15 (R): C 173.493 173.493 178.674 -5.181 RESID 15 (R): CA 57.495 57.495 59.500 -2.005 RESID 15 (R): CB 27.320 27.320 30.676 -3.356 RESID 15 (R): H 7.946 7.946 8.447 -0.501 RESID 16 (S): N 108.680 108.680 113.396 -4.716 RESID 16 (S): HA 4.808 4.808 4.278 0.530 RESID 16 (S): C 173.431 173.431 174.878 -1.447 RESID 16 (S): CA 54.776 54.776 60.985 -6.209 RESID 16 (S): CB 61.538 61.538 63.001 -1.463 RESID 16 (S): H 7.020 7.020 7.831 -0.811 RESID 17 (R): N 122.175 122.175 117.404 4.771 RESID 17 (R): HA 4.490 4.490 4.494 -0.004 RESID 17 (R): C 175.623 175.623 174.654 0.969 RESID 17 (R): CA 54.094 54.094 55.000 -0.906 RESID 17 (R): CB 30.153 30.153 31.308 -1.155 RESID 17 (R): H 7.806 7.806 7.473 0.333 RESID 18 (L): N 121.998 121.998 120.734 1.264 RESID 18 (L): HA 4.951 4.951 4.531 0.420 RESID 18 (L): C 173.577 173.577 175.380 -1.803 RESID 18 (L): CA 52.393 52.393 54.368 -1.975 RESID 18 (L): CB 41.783 41.783 44.320 -2.537 RESID 18 (L): H 8.806 8.806 7.394 1.412 RESID 19 (A): N 125.776 125.776 124.129 1.647 RESID 19 (A): HA 5.036 5.036 4.960 0.076 RESID 19 (A): C 171.092 171.092 175.196 -4.104 RESID 19 (A): CA 48.551 48.551 51.708 -3.157 RESID 19 (A): CB 21.215 21.215 22.063 -0.848 RESID 19 (A): H 8.684 8.684 8.620 0.064 RESID 20 (F): N 113.856 113.856 120.378 -6.522 RESID 20 (F): HA 5.479 5.479 4.997 0.482 RESID 20 (F): C 169.797 169.797 172.995 -3.198 RESID 20 (F): CA 53.416 53.416 56.019 -2.603 RESID 20 (F): CB 39.770 39.770 42.062 -2.292 RESID 20 (F): H 8.827 8.827 9.077 -0.250 RESID 21 (E): N 122.295 122.295 119.413 2.882 RESID 21 (E): HA 4.908 4.908 5.225 -0.317 RESID 21 (E): C 172.052 172.052 174.733 -2.681 RESID 21 (E): CA 52.621 52.621 54.606 -1.985 RESID 21 (E): CB 28.960 28.960 32.906 -3.946 RESID 21 (E): H 7.853 7.853 9.343 -1.490 RESID 22 (Y): N 125.594 125.594 124.210 1.384 RESID 22 (Y): HA 4.738 4.738 4.823 -0.085 RESID 22 (Y): C 172.070 172.070 174.989 -2.919 RESID 22 (Y): CA 53.301 53.301 56.636 -3.334 RESID 22 (Y): CB 38.353 38.353 41.623 -3.269 RESID 22 (Y): H 8.847 8.847 9.109 -0.262 RESID 23 (N): N 127.898 127.898 127.330 0.568 RESID 23 (N): HA 4.039 4.039 4.082 -0.043 RESID 23 (N): C 172.679 172.679 174.902 -2.223 RESID 23 (N): CA 50.694 50.694 53.472 -2.779 RESID 23 (N): CB 34.179 34.179 37.200 -3.021 RESID 23 (N): H 8.991 8.991 9.299 -0.308 RESID 24 (G): N 103.320 103.320 103.631 -0.311 RESID 24 (G): C 170.925 170.925 174.126 -3.201 RESID 24 (G): CA 42.653 42.653 45.058 -2.405 RESID 24 (G): H 8.586 8.586 8.277 0.309 RESID 25 (Q): N 119.296 119.296 120.267 -0.971 RESID 25 (Q): HA 4.505 4.505 4.352 0.153 RESID 25 (Q): C 170.942 170.942 175.162 -4.220 RESID 25 (Q): CA 50.922 50.922 54.970 -4.048 RESID 25 (Q): CB 28.886 28.886 29.946 -1.060 RESID 25 (Q): H 7.625 7.625 7.957 -0.332 RESID 26 (L): N 124.194 124.194 125.159 -0.965 RESID 26 (L): HA 4.391 4.391 4.515 -0.124 RESID 26 (L): C 173.159 173.159 176.464 -3.305 RESID 26 (L): CA 51.717 51.717 54.663 -2.946 RESID 26 (L): CB 39.248 39.248 42.814 -3.566 RESID 26 (L): H 8.450 8.450 8.588 -0.138 RESID 27 (I): N 130.251 130.251 125.718 4.533 RESID 27 (I): HA 3.932 3.932 4.224 -0.292 RESID 27 (I): C 172.407 172.407 174.313 -1.906 RESID 27 (I): CA 57.041 57.041 58.531 -1.490 RESID 27 (I): CB 33.955 33.955 37.339 -3.384 RESID 27 (I): H 8.914 8.914 9.070 -0.156 RESID 28 (K): N 125.650 125.650 127.366 -1.716 RESID 28 (K): HA 4.057 4.057 4.302 -0.245 RESID 28 (K): C 173.952 173.952 175.756 -1.804 RESID 28 (K): CA 54.553 54.553 56.178 -1.625 RESID 28 (K): CB 30.004 30.004 32.303 -2.299 RESID 28 (K): H 8.231 8.231 8.497 -0.266 RESID 29 (I): N 125.802 125.802 122.122 3.680 RESID 29 (I): HA 4.176 4.176 4.464 -0.288 RESID 29 (I): C 173.075 173.075 174.246 -1.171 RESID 29 (I): CA 57.949 57.949 60.192 -2.243 RESID 29 (I): CB 35.222 35.222 38.797 -3.575 RESID 29 (I): H 8.082 8.082 8.540 -0.458 RESID 30 (L): N 128.750 128.750 124.901 3.849 RESID 30 (L): HA 4.259 4.259 5.091 -0.832 RESID 30 (L): CA 52.280 52.280 52.786 -0.506 RESID 30 (L): CB 39.323 39.323 44.988 -5.665 RESID 30 (L): H 8.980 8.980 8.428 0.552 RESID 31 (S): N 117.327 117.327 116.154 1.173 RESID 31 (S): HA 4.139 4.139 4.291 -0.152 RESID 31 (S): CA 58.966 58.966 61.091 -2.125 RESID 31 (S): CB 60.122 60.122 63.362 -3.240 RESID 31 (S): H 8.651 8.651 8.967 -0.316 RESID 32 (K): N 115.443 115.443 120.354 -4.911 RESID 32 (K): HA 4.219 4.219 4.120 0.099 RESID 32 (K): C 173.389 173.389 177.140 -3.751 RESID 32 (K): CA 55.003 55.003 58.496 -3.493 RESID 32 (K): CB 28.513 28.513 32.152 -3.639 RESID 32 (K): H 8.055 8.055 8.039 0.016 RESID 33 (N): N 118.614 118.614 114.986 3.628 RESID 33 (N): HA 4.907 4.907 4.857 0.050 RESID 33 (N): C 173.322 173.322 173.467 -0.145 RESID 33 (N): CA 49.679 49.679 53.833 -4.154 RESID 33 (N): CB 36.117 36.117 41.554 -5.437 RESID 33 (N): H 7.952 7.952 7.779 0.173 RESID 34 (I): N 119.203 119.203 119.361 -0.158 RESID 34 (I): HA 4.789 4.789 4.841 -0.052 RESID 34 (I): C 172.867 172.867 174.331 -1.464 RESID 34 (I): CA 58.169 58.169 60.447 -2.278 RESID 34 (I): CB 37.310 37.310 41.562 -4.253 RESID 34 (I): H 7.425 7.425 7.289 0.136 RESID 35 (V): N 128.698 128.698 126.647 2.051 RESID 35 (V): HA 4.346 4.346 4.442 -0.096 RESID 35 (V): C 172.386 172.386 174.178 -1.792 RESID 35 (V): CA 57.727 57.727 60.479 -2.752 RESID 35 (V): CB 32.986 32.986 35.157 -2.171 RESID 35 (V): H 9.546 9.546 9.103 0.443 RESID 36 (A): N 129.945 129.945 130.610 -0.665 RESID 36 (A): HA 4.573 4.573 4.792 -0.219 RESID 36 (A): C 174.036 174.036 176.357 -2.321 RESID 36 (A): CA 50.355 50.355 51.828 -1.472 RESID 36 (A): CB 16.239 16.239 19.469 -3.230 RESID 36 (A): H 8.742 8.742 8.464 0.278 RESID 37 (V): N 116.124 116.124 119.006 -2.882 RESID 37 (V): HA 4.558 4.558 4.523 0.035 RESID 37 (V): C 172.240 172.240 174.379 -2.139 RESID 37 (V): CA 57.153 57.153 59.920 -2.767 RESID 37 (V): CB 30.302 30.302 34.764 -4.462 RESID 37 (V): H 8.395 8.395 8.700 -0.305 RESID 38 (G): N 108.362 108.362 110.498 -2.136 RESID 38 (G): C 171.906 171.906 174.570 -2.664 RESID 38 (G): CA 43.561 43.561 45.653 -2.092 RESID 38 (G): H 8.191 8.191 7.886 0.305 RESID 39 (S): N 116.236 116.236 118.365 -2.129 RESID 39 (S): HA 4.274 4.274 4.198 0.076 RESID 39 (S): CA 58.288 58.288 62.271 -3.983 RESID 39 (S): CB 60.047 60.047 63.038 -2.991 RESID 39 (S): H 8.284 8.284 8.815 -0.531 RESID 40 (L): N 122.630 122.630 120.561 2.069 RESID 40 (L): HA 4.074 4.074 4.093 -0.019 RESID 40 (L): C 178.212 178.212 178.564 -0.352 RESID 40 (L): CA 56.705 56.705 57.627 -0.922 RESID 40 (L): CB 39.994 39.994 41.472 -1.478 RESID 40 (L): H 8.456 8.456 8.145 0.311 RESID 41 (R): N 121.383 121.383 117.599 3.784 RESID 41 (R): HA 3.951 3.951 4.129 -0.178 RESID 41 (R): C 174.245 174.245 178.027 -3.782 RESID 41 (R): CA 56.250 56.250 57.923 -1.673 RESID 41 (R): CB 26.649 26.649 30.052 -3.403 RESID 41 (R): H 6.917 6.917 7.773 -0.856 RESID 42 (R): N 112.879 112.879 116.800 -3.921 RESID 42 (R): HA 3.627 3.627 4.241 -0.614 RESID 42 (R): C 170.006 170.006 175.449 -5.443 RESID 42 (R): CA 54.777 54.777 56.804 -2.027 RESID 42 (R): CB 27.544 27.544 30.748 -3.204 RESID 42 (R): H 6.954 6.954 7.643 -0.689 RESID 43 (E): N 112.553 112.553 113.876 -1.323 RESID 43 (E): HA 3.642 3.642 4.008 -0.366 RESID 43 (E): C 173.159 173.159 175.380 -2.221 RESID 43 (E): CA 54.323 54.323 57.232 -2.909 RESID 43 (E): CB 23.369 23.369 27.160 -3.791 RESID 43 (E): H 7.721 7.721 7.869 -0.148 RESID 44 (E): N 119.124 119.124 119.167 -0.043 RESID 44 (E): HA 4.121 4.121 4.392 -0.271 RESID 44 (E): C 172.115 172.115 176.418 -4.303 RESID 44 (E): CA 54.889 54.889 55.693 -0.804 RESID 44 (E): CB 26.202 26.202 30.744 -4.542 RESID 44 (E): H 7.264 7.264 8.306 -1.042 RESID 45 (K): N 115.473 115.473 120.658 -5.185 RESID 45 (K): HA 3.839 3.839 4.307 -0.468 RESID 45 (K): C 174.871 174.871 176.984 -2.113 RESID 45 (K): CA 57.154 57.154 57.733 -0.579 RESID 45 (K): CB 30.451 30.451 33.442 -2.991 RESID 45 (K): H 7.949 7.949 8.644 -0.695 RESID 46 (M): N 115.233 115.233 118.545 -3.312 RESID 46 (M): HA 5.105 5.105 4.942 0.163 RESID 46 (M): C 171.363 171.363 174.010 -2.647 RESID 46 (M): CA 49.675 49.675 54.827 -5.152 RESID 46 (M): CB 31.569 31.569 36.090 -4.521 RESID 46 (M): H 7.650 7.650 8.027 -0.377 RESID 47 (L): N 120.733 120.733 123.631 -2.898 RESID 47 (L): HA 4.759 4.759 4.817 -0.058 RESID 47 (L): C 171.364 171.364 175.001 -3.637 RESID 47 (L): CA 49.498 49.498 53.541 -4.043 RESID 47 (L): CB 41.335 41.335 46.345 -5.010 RESID 47 (L): H 9.479 9.479 9.021 0.458 RESID 48 (N): N 123.092 123.092 118.460 4.632 RESID 48 (N): HA 4.530 4.530 4.857 -0.327 RESID 48 (N): C 171.112 171.112 173.702 -2.590 RESID 48 (N): CA 53.078 53.078 54.361 -1.283 RESID 48 (N): CB 35.744 35.744 40.863 -5.119 RESID 48 (N): H 10.097 10.097 8.873 1.224 RESID 49 (D): N 119.467 119.467 117.094 2.373 RESID 49 (D): HA 4.250 4.250 5.046 -0.796 RESID 49 (D): CA 48.890 48.890 52.484 -3.595 RESID 49 (D): CB 38.801 38.801 43.154 -4.353 RESID 49 (D): H 7.760 7.760 7.735 0.025 RESID 50 (V): N 117.395 117.395 121.161 -3.766 RESID 50 (V): HA 4.072 4.072 4.290 -0.218 RESID 50 (V): C 170.089 170.089 174.863 -4.774 RESID 50 (V): CA 59.990 59.990 61.043 -1.053 RESID 50 (V): CB 30.451 30.451 33.171 -2.720 RESID 50 (V): H 7.772 7.772 8.555 -0.783 RESID 51 (D): N 126.344 126.344 126.490 -0.146 RESID 51 (D): HA 5.450 5.450 5.687 -0.237 RESID 51 (D): CA 50.585 50.585 53.514 -2.929 RESID 51 (D): CB 40.739 40.739 44.261 -3.522 RESID 51 (D): H 8.604 8.604 8.413 0.191 RESID 52 (L): N 123.955 123.955 122.891 1.064 RESID 52 (L): HA 4.793 4.793 4.900 -0.107 RESID 52 (L): C 170.298 170.298 175.271 -4.973 RESID 52 (L): CA 50.698 50.698 54.721 -4.023 RESID 52 (L): CB 43.572 43.572 45.175 -1.603 RESID 52 (L): H 9.454 9.454 9.115 0.339 RESID 53 (L): N 125.210 125.210 125.324 -0.114 RESID 53 (L): HA 4.799 4.799 4.873 -0.074 RESID 53 (L): CA 50.591 50.591 54.686 -4.095 RESID 53 (L): CB 42.901 42.901 43.518 -0.617 RESID 53 (L): H 9.083 9.083 9.007 0.076 RESID 54 (I): N 127.066 127.066 125.424 1.642 RESID 54 (I): HA 4.813 4.813 4.558 0.255 RESID 54 (I): C 172.261 172.261 175.103 -2.842 RESID 54 (I): CA 56.475 56.475 60.720 -4.245 RESID 54 (I): CB 37.012 37.012 38.455 -1.443 RESID 54 (I): H 9.297 9.297 9.172 0.125 RESID 55 (I): N 127.251 127.251 129.458 -2.207 RESID 55 (I): HA 4.679 4.679 4.798 -0.119 RESID 55 (I): C 172.867 172.867 174.990 -2.123 RESID 55 (I): CA 55.457 55.457 60.335 -4.878 RESID 55 (I): CB 32.864 32.864 38.163 -5.299 RESID 55 (I): H 9.243 9.243 8.568 0.675 RESID 56 (V): N 129.261 129.261 124.926 4.335 RESID 56 (V): HA 4.294 4.294 4.610 -0.316 RESID 56 (V): CA 56.583 56.583 58.223 -1.640 RESID 56 (V): CB 30.675 30.675 33.856 -3.181 RESID 56 (V): H 9.175 9.175 8.845 0.330 RESID 57 (P): HA 4.345 4.345 4.429 -0.084 RESID 57 (P): C 173.728 173.728 176.118 -2.390 RESID 57 (P): CA 62.249 62.249 63.594 -1.345 RESID 57 (P): CB 30.015 30.015 32.310 -2.295 RESID 58 (E): N 113.921 113.921 117.720 -3.799 RESID 58 (E): HA 4.729 4.729 4.491 0.238 RESID 58 (E): C 173.180 173.180 175.847 -2.667 RESID 58 (E): CA 51.987 51.987 55.093 -3.106 RESID 58 (E): CB 29.787 29.787 32.353 -2.566 RESID 58 (E): H 6.736 6.736 7.786 -1.050 RESID 59 (K): N 126.244 126.244 125.986 0.258 RESID 59 (K): HA 3.840 3.840 3.907 -0.067 RESID 59 (K): C 176.304 176.304 177.741 -1.437 RESID 59 (K): CA 57.420 57.420 60.020 -2.600 RESID 59 (K): CB 29.558 29.558 32.429 -2.871 RESID 59 (K): H 8.921 8.921 8.743 0.178 RESID 60 (K): N 117.478 117.478 119.867 -2.389 RESID 60 (K): HA 4.180 4.180 3.840 0.340 RESID 60 (K): C 174.224 174.224 178.084 -3.860 RESID 60 (K): CA 55.838 55.838 59.008 -3.170 RESID 60 (K): CB 28.886 28.886 31.192 -2.305 RESID 60 (K): H 8.956 8.956 8.097 0.859 RESID 61 (L): N 115.179 115.179 117.860 -2.681 RESID 61 (L): HA 4.181 4.181 3.573 0.608 RESID 61 (L): C 175.686 175.686 179.110 -3.424 RESID 61 (L): CA 52.429 52.429 56.951 -4.522 RESID 61 (L): CB 39.397 39.397 41.243 -1.847 RESID 61 (L): H 7.313 7.313 7.652 -0.339 RESID 62 (L): N 119.327 119.327 119.514 -0.187 RESID 62 (L): HA 3.760 3.760 3.841 -0.081 RESID 62 (L): CA 56.715 56.715 58.110 -1.395 RESID 62 (L): CB 39.077 39.077 41.810 -2.733 RESID 62 (L): H 7.326 7.326 7.558 -0.232 RESID 63 (K): N 114.038 114.038 117.366 -3.328 RESID 63 (K): HA 3.924 3.924 4.034 -0.110 RESID 63 (K): C 172.679 172.679 178.619 -5.940 RESID 63 (K): CA 55.159 55.159 58.224 -3.065 RESID 63 (K): CB 28.886 28.886 32.252 -3.366 RESID 63 (K): H 8.123 8.123 7.809 0.314 RESID 64 (H): N 114.797 114.797 117.815 -3.018 RESID 64 (H): HA 4.466 4.466 4.341 0.125 RESID 64 (H): C 173.618 173.618 176.646 -3.028 RESID 64 (H): CA 53.573 53.573 57.743 -4.170 RESID 64 (H): CB 30.461 30.461 30.208 0.253 RESID 64 (H): H 7.601 7.601 7.704 -0.103 RESID 65 (V): N 118.174 118.174 115.886 2.288 RESID 65 (V): HA 2.901 2.901 3.423 -0.522 RESID 65 (V): C 173.605 173.605 176.476 -2.871 RESID 65 (V): CA 63.760 63.760 64.032 -0.272 RESID 65 (V): CB 28.195 28.195 30.898 -2.703 RESID 65 (V): H 6.850 6.850 7.011 -0.161 RESID 66 (L): N 114.018 114.018 120.217 -6.199 RESID 66 (L): HA 4.141 4.141 4.266 -0.125 RESID 66 (L): C 175.101 175.101 177.284 -2.183 RESID 66 (L): CA 55.851 55.851 57.880 -2.029 RESID 66 (L): CB 34.775 34.775 39.228 -4.453 RESID 66 (L): H 8.703 8.703 7.369 1.334 RESID 67 (P): HA 4.439 4.439 4.249 0.190 RESID 67 (P): C 173.863 173.863 177.315 -3.452 RESID 67 (P): CA 62.646 62.646 65.140 -2.494 RESID 67 (P): CB 28.880 28.880 32.034 -3.154 RESID 68 (N): N 111.480 111.480 114.685 -3.205 RESID 68 (N): HA 5.252 5.252 4.999 0.253 RESID 68 (N): CA 48.600 48.600 53.134 -4.534 RESID 68 (N): CB 38.353 38.353 41.712 -3.359 RESID 68 (N): H 7.011 7.011 8.038 -1.027 RESID 69 (I): N 122.641 122.641 124.031 -1.390 RESID 69 (I): HA 4.544 4.544 4.737 -0.193 RESID 69 (I): C 171.509 171.509 173.624 -2.115 RESID 69 (I): CA 57.205 57.205 59.919 -2.714 RESID 69 (I): CB 36.580 36.580 41.213 -4.633 RESID 69 (I): H 7.151 7.151 8.622 -1.471 RESID 70 (R): N 126.375 126.375 125.599 0.776 RESID 70 (R): HA 4.755 4.755 4.501 0.254 RESID 70 (R): C 171.802 171.802 173.621 -1.819 RESID 70 (R): CA 50.857 50.857 54.203 -3.346 RESID 70 (R): CB 30.675 30.675 34.163 -3.488 RESID 70 (R): H 8.945 8.945 9.109 -0.164 RESID 71 (I): N 119.088 119.088 118.801 0.287 RESID 71 (I): HA 4.634 4.634 4.701 -0.067 RESID 71 (I): C 172.804 172.804 176.072 -3.268 RESID 71 (I): CA 57.418 57.418 59.533 -2.115 RESID 71 (I): CB 36.346 36.346 41.802 -5.456 RESID 71 (I): H 7.580 7.580 8.676 -1.096 RESID 72 (K): N 128.132 128.132 126.485 1.647 RESID 72 (K): HA 4.207 4.207 4.261 -0.054 RESID 72 (K): C 174.871 174.871 177.291 -2.420 RESID 72 (K): CA 54.932 54.932 57.227 -2.295 RESID 72 (K): CB 29.777 29.777 31.532 -1.755 RESID 72 (K): H 8.617 8.617 8.693 -0.076 RESID 73 (G): N 113.270 113.270 112.500 0.770 RESID 73 (G): C 171.071 171.071 173.641 -2.570 RESID 73 (G): CA 43.606 43.606 45.640 -2.034 RESID 73 (G): H 8.858 8.858 8.806 0.052 RESID 74 (L): N 119.818 119.818 119.593 0.225 RESID 74 (L): HA 4.930 4.930 4.761 0.169 RESID 74 (L): C 173.034 173.034 175.294 -2.260 RESID 74 (L): CA 51.310 51.310 54.229 -2.919 RESID 74 (L): CB 42.454 42.454 46.161 -3.707 RESID 74 (L): H 7.421 7.421 7.531 -0.110 RESID 75 (S): N 119.707 119.707 117.783 1.924 RESID 75 (S): HA 4.681 4.681 4.761 -0.080 RESID 75 (S): C 170.361 170.361 173.869 -3.508 RESID 75 (S): CA 55.617 55.617 58.086 -2.469 RESID 75 (S): CB 61.050 61.050 64.099 -3.049 RESID 75 (S): H 8.965 8.965 8.574 0.391 RESID 76 (F): N 118.818 118.818 119.554 -0.736 RESID 76 (F): HA 5.705 5.705 5.787 -0.082 RESID 76 (F): C 170.716 170.716 174.185 -3.469 RESID 76 (F): CA 53.118 53.118 55.900 -2.781 RESID 76 (F): CB 40.217 40.217 42.269 -2.052 RESID 76 (F): H 8.069 8.069 7.978 0.091 RESID 77 (S): N 114.348 114.348 114.351 -0.003 RESID 77 (S): HA 4.735 4.735 4.825 -0.090 RESID 77 (S): CA 53.572 53.572 57.384 -3.812 RESID 77 (S): CB 63.312 63.312 66.220 -2.908 RESID 77 (S): H 8.976 8.976 8.844 0.132 RESID 78 (V): N 124.421 124.421 123.623 0.798 RESID 78 (V): HA 4.235 4.235 4.326 -0.091 RESID 78 (V): C 173.326 173.326 175.723 -2.397 RESID 78 (V): CA 59.921 59.921 61.751 -1.830 RESID 78 (V): CB 30.004 30.004 32.791 -2.787 RESID 78 (V): H 8.941 8.941 8.668 0.273 RESID 79 (K): N 129.422 129.422 128.099 1.323 RESID 79 (K): HA 4.398 4.398 4.816 -0.418 RESID 79 (K): C 173.702 173.702 174.631 -0.929 RESID 79 (K): CA 54.028 54.028 54.938 -0.910 RESID 79 (K): CB 30.010 30.010 36.621 -6.611 RESID 79 (K): H 9.177 9.177 8.997 0.180 RESID 80 (V): N 116.181 116.181 120.569 -4.388 RESID 80 (V): HA 4.261 4.261 4.278 -0.017 RESID 80 (V): CA 58.560 58.560 60.788 -2.228 RESID 80 (V): CB 32.060 32.060 35.152 -3.092 RESID 80 (V): H 7.542 7.542 8.378 -0.836 RESID 81 (C): N 126.647 126.647 126.227 0.420 RESID 81 (C): HA 4.683 4.683 4.777 -0.094 RESID 81 (C): C 169.797 169.797 173.915 -4.118 RESID 81 (C): CA 56.513 56.513 57.487 -0.974 RESID 81 (C): CB 25.931 25.931 30.709 -4.778 RESID 81 (C): H 8.934 8.934 8.943 -0.009 RESID 82 (G): N 117.876 117.876 115.264 2.612 RESID 82 (G): C 168.878 168.878 174.894 -6.016 RESID 82 (G): CA 41.560 41.560 46.839 -5.279 RESID 82 (G): H 8.044 8.044 8.652 -0.608 RESID 83 (E): N 116.633 116.633 121.101 -4.468 RESID 83 (E): HA 3.968 3.968 4.511 -0.543 RESID 83 (E): C 175.936 175.936 177.486 -1.550 RESID 83 (E): CA 56.749 56.749 57.502 -0.752 RESID 83 (E): CB 28.196 28.196 29.894 -1.698 RESID 83 (E): H 8.286 8.286 8.709 -0.423 RESID 84 (R): N 113.342 113.342 117.618 -4.276 RESID 84 (R): HA 4.848 4.848 4.491 0.357 RESID 84 (R): C 173.430 173.430 175.611 -2.181 RESID 84 (R): CA 51.314 51.314 55.403 -4.089 RESID 84 (R): CB 29.334 29.334 30.747 -1.413 RESID 84 (R): H 8.366 8.366 8.041 0.325 RESID 85 (K): N 119.067 119.067 120.010 -0.943 RESID 85 (K): HA 5.200 5.200 4.532 0.668 RESID 85 (K): C 172.031 172.031 175.423 -3.392 RESID 85 (K): CA 52.900 52.900 56.522 -3.622 RESID 85 (K): CB 32.729 32.729 33.964 -1.235 RESID 85 (K): H 6.794 6.794 7.878 -1.084 RESID 86 (C): N 127.355 127.355 119.110 8.245 RESID 86 (C): HA 4.926 4.926 4.677 0.249 RESID 86 (C): C 168.043 168.043 172.919 -4.876 RESID 86 (C): CA 53.124 53.124 57.436 -4.312 RESID 86 (C): CB 28.422 28.422 30.866 -2.444 RESID 86 (C): H 9.257 9.257 8.314 0.943 RESID 87 (V): N 125.351 125.351 122.265 3.086 RESID 87 (V): HA 4.705 4.705 4.273 0.432 RESID 87 (V): C 171.864 171.864 173.665 -1.801 RESID 87 (V): CA 59.016 59.016 61.219 -2.203 RESID 87 (V): CB 31.144 31.144 34.530 -3.386 RESID 87 (V): H 8.627 8.627 8.880 -0.253 RESID 88 (L): N 127.342 127.342 126.152 1.190 RESID 88 (L): HA 5.324 5.324 5.205 0.119 RESID 88 (L): C 172.992 172.992 174.822 -1.830 RESID 88 (L): CA 50.172 50.172 53.504 -3.332 RESID 88 (L): CB 42.700 42.700 47.053 -4.353 RESID 88 (L): H 9.566 9.566 8.986 0.580 RESID 89 (F): N 119.585 119.585 119.753 -0.168 RESID 89 (F): HA 5.605 5.605 5.273 0.332 RESID 89 (F): C 174.224 174.224 175.177 -0.953 RESID 89 (F): CA 53.119 53.119 56.896 -3.777 RESID 89 (F): CB 37.031 37.031 42.824 -5.793 RESID 89 (F): H 8.928 8.928 8.589 0.339 RESID 90 (I): N 118.580 118.580 116.902 1.678 RESID 90 (I): HA 5.129 5.129 5.476 -0.347 RESID 90 (I): C 170.904 170.904 174.537 -3.633 RESID 90 (I): CA 56.296 56.296 59.697 -3.401 RESID 90 (I): CB 38.617 38.617 41.824 -3.207 RESID 90 (I): H 9.351 9.351 9.335 0.016 RESID 91 (E): N 122.976 122.976 123.570 -0.594 RESID 91 (E): HA 5.160 5.160 5.231 -0.071 RESID 91 (E): C 172.867 172.867 175.723 -2.856 RESID 91 (E): CA 52.217 52.217 54.917 -2.700 RESID 91 (E): CB 27.975 27.975 32.759 -4.784 RESID 91 (E): H 8.149 8.149 9.122 -0.973 RESID 92 (W): N 126.743 126.743 122.006 4.737 RESID 92 (W): HA 4.850 4.850 5.205 -0.355 RESID 92 (W): C 172.240 172.240 175.420 -3.180 RESID 92 (W): CA 53.806 53.806 56.746 -2.940 RESID 92 (W): CB 28.662 28.662 31.907 -3.245 RESID 92 (W): H 9.313 9.313 8.694 0.619 RESID 93 (E): N 126.797 126.797 121.498 5.299 RESID 93 (E): HA 3.474 3.474 4.030 -0.556 RESID 93 (E): C 172.908 172.908 175.850 -2.942 RESID 93 (E): CA 54.477 54.477 57.230 -2.753 RESID 93 (E): CB 24.124 24.124 27.826 -3.702 RESID 93 (E): H 8.797 8.797 9.043 -0.246 RESID 94 (K): N 108.122 108.122 111.090 -2.968 RESID 94 (K): HA 3.698 3.698 4.036 -0.338 RESID 94 (K): C 172.637 172.637 175.977 -3.340 RESID 94 (K): CA 55.159 55.159 57.146 -1.987 RESID 94 (K): CB 26.840 26.840 30.731 -3.891 RESID 94 (K): H 8.537 8.537 8.497 0.040 RESID 95 (K): N 120.999 120.999 119.176 1.823 RESID 95 (K): HA 4.560 4.560 4.562 -0.002 RESID 95 (K): C 171.572 171.572 174.399 -2.827 RESID 95 (K): CA 51.985 51.985 54.877 -2.892 RESID 95 (K): CB 32.730 32.730 35.304 -2.574 RESID 95 (K): H 7.820 7.820 7.568 0.252 RESID 96 (T): N 115.342 115.342 112.642 2.700 RESID 96 (T): HA 5.254 5.254 4.976 0.278 RESID 96 (T): C 171.518 171.518 173.042 -1.524 RESID 96 (T): CA 58.781 58.781 60.116 -1.335 RESID 96 (T): CB 67.391 67.391 70.912 -3.521 RESID 96 (T): H 7.781 7.781 7.747 0.034 RESID 97 (Y): N 123.430 123.430 121.700 1.730 RESID 97 (Y): HA 4.760 4.760 4.865 -0.105 RESID 97 (Y): C 170.444 170.444 174.767 -4.323 RESID 97 (Y): CA 53.354 53.354 56.386 -3.032 RESID 97 (Y): CB 39.756 39.756 42.684 -2.928 RESID 97 (Y): H 9.020 9.020 9.215 -0.195 RESID 98 (Q): N 122.635 122.635 119.424 3.211 RESID 98 (Q): HA 4.656 4.656 4.745 -0.089 RESID 98 (Q): C 169.901 169.901 173.997 -4.096 RESID 98 (Q): CA 52.894 52.894 55.027 -2.133 RESID 98 (Q): CB 27.974 27.974 31.337 -3.363 RESID 98 (Q): H 8.695 8.695 9.111 -0.416 RESID 99 (L): N 130.510 130.510 126.029 4.481 RESID 99 (L): HA 4.959 4.959 5.204 -0.245 RESID 99 (L): C 169.895 169.895 174.197 -4.302 RESID 99 (L): CA 50.180 50.180 53.325 -3.145 RESID 99 (L): CB 43.146 43.146 45.102 -1.956 RESID 99 (L): H 9.206 9.206 8.917 0.289 RESID 100 (D): N 129.093 129.093 127.759 1.334 RESID 100 (D): HA 5.105 5.105 4.707 0.398 RESID 100 (D): CA 49.501 49.501 53.506 -4.005 RESID 100 (D): CB 39.994 39.994 42.824 -2.830 RESID 100 (D): H 9.060 9.060 8.882 0.178 RESID 101 (L): N 119.756 119.756 120.205 -0.449 RESID 101 (L): HA 5.192 5.192 5.332 -0.140 RESID 101 (L): C 171.718 171.718 174.124 -2.406 RESID 101 (L): CA 49.501 49.501 53.251 -3.750 RESID 101 (L): CB 42.006 42.006 45.220 -3.214 RESID 101 (L): H 8.536 8.536 7.881 0.655 RESID 102 (F): N 119.803 119.803 119.710 0.093 RESID 102 (F): HA 5.324 5.324 4.900 0.424 RESID 102 (F): CA 52.215 52.215 56.293 -4.078 RESID 102 (F): CB 39.528 39.528 42.596 -3.068 RESID 102 (F): H 8.733 8.733 8.567 0.166 RESID 103 (T): N 107.681 107.681 116.451 -8.770 RESID 103 (T): HA 5.646 5.646 4.990 0.656 RESID 103 (T): C 172.052 172.052 173.816 -1.764 RESID 103 (T): CA 55.611 55.611 60.253 -4.642 RESID 103 (T): CB 69.217 69.217 69.283 -0.066 RESID 103 (T): H 7.940 7.940 8.649 -0.709 RESID 104 (A): N 121.958 121.958 129.143 -7.185 RESID 104 (A): HA 4.573 4.573 4.865 -0.292 RESID 104 (A): C 172.992 172.992 175.016 -2.024 RESID 104 (A): CA 47.683 47.683 50.401 -2.719 RESID 104 (A): CB 20.951 20.951 22.776 -1.825 RESID 104 (A): H 8.651 8.651 9.042 -0.391 RESID 105 (L): N 120.296 120.296 119.329 0.967 RESID 105 (L): HA 4.934 4.934 5.206 -0.272 RESID 105 (L): C 172.031 172.031 178.306 -6.275 RESID 105 (L): CA 50.859 50.859 52.836 -1.977 RESID 105 (L): CB 40.201 40.201 43.556 -3.355 RESID 105 (L): H 8.351 8.351 9.241 -0.890 RESID 106 (A): N 124.152 124.152 123.653 0.499 RESID 106 (A): HA 3.827 3.827 4.002 -0.175 RESID 106 (A): C 178.338 178.338 177.876 0.462 RESID 106 (A): CA 54.032 54.032 55.160 -1.128 RESID 106 (A): CB 15.507 15.507 18.594 -3.087 RESID 106 (A): H 8.068 8.068 8.215 -0.147 RESID 107 (E): N 115.897 115.897 114.167 1.730 RESID 107 (E): HA 4.261 4.261 4.136 0.125 RESID 107 (E): C 174.892 174.892 177.096 -2.204 RESID 107 (E): CA 56.292 56.292 57.646 -1.354 RESID 107 (E): CB 26.159 26.159 29.136 -2.977 RESID 107 (E): H 9.664 9.664 8.704 0.960 RESID 108 (E): N 115.684 115.684 119.365 -3.681 RESID 108 (E): HA 4.512 4.512 4.188 0.324 RESID 108 (E): CA 52.671 52.671 56.813 -4.142 RESID 108 (E): CB 27.747 27.747 29.790 -2.043 RESID 108 (E): H 7.632 7.632 7.841 -0.209 RESID 109 (K): N 119.324 119.324 121.607 -2.283 RESID 109 (K): HA 3.843 3.843 4.116 -0.273 RESID 109 (K): C 169.839 169.839 175.916 -6.077 RESID 109 (K): CA 60.592 60.592 61.586 -0.994 RESID 109 (K): CB 28.655 28.655 30.850 -2.195 RESID 109 (K): H 7.552 7.552 7.734 -0.182 RESID 110 (P): HA 3.925 3.925 4.398 -0.473 RESID 110 (P): C 174.285 174.285 179.421 -5.136 RESID 110 (P): CA 63.998 63.998 66.127 -2.129 RESID 110 (P): CB 27.747 27.747 31.286 -3.539 RESID 111 (Y): N 114.378 114.378 118.350 -3.972 RESID 111 (Y): HA 3.830 3.830 4.271 -0.441 RESID 111 (Y): C 176.584 176.584 178.670 -2.086 RESID 111 (Y): CA 56.745 56.745 60.647 -3.902 RESID 111 (Y): CB 33.638 33.638 36.996 -3.358 RESID 111 (Y): H 6.388 6.388 7.763 -1.375 RESID 112 (A): N 124.190 124.190 123.521 0.669 RESID 112 (A): HA 3.899 3.899 4.178 -0.279 RESID 112 (A): C 176.208 176.208 179.982 -3.774 RESID 112 (A): CA 52.667 52.667 55.216 -2.549 RESID 112 (A): CB 16.420 16.420 18.576 -2.156 RESID 112 (A): H 8.620 8.620 8.851 -0.231 RESID 113 (I): N 118.663 118.663 118.728 -0.065 RESID 113 (I): HA 3.326 3.326 3.938 -0.612 RESID 113 (I): C 175.477 175.477 178.617 -3.140 RESID 113 (I): CA 64.221 64.221 63.335 0.886 RESID 113 (I): CB 35.664 35.664 36.617 -0.953 RESID 113 (I): H 8.640 8.640 8.577 0.063 RESID 114 (F): N 121.946 121.946 122.124 -0.178 RESID 114 (F): HA 4.550 4.550 4.175 0.375 RESID 114 (F): C 175.372 175.372 177.178 -1.806 RESID 114 (F): CA 59.451 59.451 61.282 -1.831 RESID 114 (F): CB 37.723 37.723 38.537 -0.814 RESID 114 (F): H 7.777 7.777 8.448 -0.671 RESID 115 (H): N 118.270 118.270 118.910 -0.640 RESID 115 (H): HA 3.920 3.920 3.815 0.105 RESID 115 (H): C 174.328 174.328 176.812 -2.484 RESID 115 (H): CA 57.425 57.425 59.139 -1.714 RESID 115 (H): CB 30.010 30.010 30.247 -0.237 RESID 115 (H): H 8.276 8.276 8.057 0.219 RESID 116 (F): N 109.884 109.884 113.792 -3.908 RESID 116 (F): HA 4.440 4.440 4.483 -0.043 RESID 116 (F): C 174.850 174.850 176.434 -1.584 RESID 116 (F): CA 57.199 57.199 59.361 -2.162 RESID 116 (F): CB 34.997 34.997 38.145 -3.148 RESID 116 (F): H 8.614 8.614 8.133 0.481 RESID 117 (T): N 116.995 116.995 116.101 0.894 RESID 117 (T): HA 4.309 4.309 4.052 0.257 RESID 117 (T): CA 64.224 64.224 66.739 -2.515 RESID 117 (T): CB 65.341 65.341 68.951 -3.610 RESID 117 (T): H 7.623 7.623 7.698 -0.075 RESID 118 (G): N 106.807 106.807 106.882 -0.075 RESID 118 (G): C 167.625 167.625 171.725 -4.100 RESID 118 (G): CA 41.569 41.569 44.895 -3.326 RESID 118 (G): H 6.897 6.897 8.138 -1.241 RESID 119 (P): HA 4.668 4.668 4.646 0.022 RESID 119 (P): C 174.690 174.690 176.724 -2.034 RESID 119 (P): CA 60.373 60.373 62.336 -1.963 RESID 119 (P): CB 32.051 32.051 33.236 -1.185 RESID 120 (V): N 122.263 122.263 125.323 -3.060 RESID 120 (V): HA 3.025 3.025 3.448 -0.423 RESID 120 (V): C 174.670 174.670 177.392 -2.722 RESID 120 (V): CA 64.901 64.901 65.336 -0.435 RESID 120 (V): CB 28.422 28.422 32.052 -3.630 RESID 120 (V): H 9.418 9.418 8.591 0.827 RESID 121 (S): N 113.164 113.164 115.327 -2.163 RESID 121 (S): HA 3.815 3.815 4.065 -0.250 RESID 121 (S): CA 58.791 58.791 61.447 -2.656 RESID 121 (S): CB 58.548 58.548 62.133 -3.584 RESID 121 (S): H 8.380 8.380 8.352 0.028 RESID 122 (Y): N 124.525 124.525 123.859 0.666 RESID 122 (Y): HA 4.177 4.177 4.118 0.059 RESID 122 (Y): C 173.262 173.262 177.050 -3.788 RESID 122 (Y): CA 56.524 56.524 61.192 -4.668 RESID 122 (Y): CB 36.811 36.811 38.314 -1.503 RESID 122 (Y): H 6.441 6.441 7.507 -1.066 RESID 123 (L): N 117.017 117.017 119.567 -2.550 RESID 123 (L): HA 3.506 3.506 3.594 -0.088 RESID 123 (L): C 176.772 176.772 178.721 -1.949 RESID 123 (L): CA 54.702 54.702 57.986 -3.284 RESID 123 (L): CB 37.952 37.952 41.255 -3.304 RESID 123 (L): H 7.416 7.416 7.152 0.264 RESID 124 (I): N 117.820 117.820 118.754 -0.934 RESID 124 (I): HA 3.502 3.502 3.486 0.016 RESID 124 (I): C 175.957 175.957 178.329 -2.372 RESID 124 (I): CA 62.871 62.871 65.171 -2.300 RESID 124 (I): CB 35.225 35.225 37.278 -2.053 RESID 124 (I): H 8.440 8.440 8.246 0.194 RESID 125 (R): N 120.740 120.740 119.741 0.999 RESID 125 (R): HA 4.103 4.103 3.995 0.107 RESID 125 (R): C 176.813 176.813 178.937 -2.124 RESID 125 (R): CA 56.973 56.973 58.551 -1.579 RESID 125 (R): CB 27.288 27.288 29.532 -2.244 RESID 125 (R): H 7.086 7.086 7.748 -0.662 RESID 126 (I): N 122.126 122.126 120.161 1.965 RESID 126 (I): HA 3.413 3.413 3.526 -0.113 RESID 126 (I): C 171.718 171.718 177.822 -6.104 RESID 126 (I): CA 59.917 59.917 63.244 -3.327 RESID 126 (I): CB 33.627 33.627 37.188 -3.561 RESID 126 (I): H 7.811 7.811 7.999 -0.188 RESID 127 (R): N 119.063 119.063 120.126 -1.063 RESID 127 (R): HA 3.913 3.913 3.954 -0.041 RESID 127 (R): C 177.001 177.001 178.575 -1.574 RESID 127 (R): CA 57.659 57.659 59.909 -2.250 RESID 127 (R): CB 27.521 27.521 29.772 -2.251 RESID 127 (R): H 8.807 8.807 8.377 0.430 RESID 128 (A): N 122.268 122.268 121.113 1.155 RESID 128 (A): HA 4.182 4.182 4.104 0.078 RESID 128 (A): C 177.502 177.502 179.450 -1.948 RESID 128 (A): CA 52.443 52.443 54.985 -2.542 RESID 128 (A): CB 15.059 15.059 18.015 -2.956 RESID 128 (A): H 7.987 7.987 7.813 0.174 RESID 129 (A): N 121.273 121.273 121.844 -0.571 RESID 129 (A): HA 4.265 4.265 4.015 0.250 RESID 129 (A): C 178.735 178.735 179.895 -1.160 RESID 129 (A): CA 52.226 52.226 55.023 -2.797 RESID 129 (A): CB 15.512 15.512 18.317 -2.805 RESID 129 (A): H 7.528 7.528 7.677 -0.149 RESID 130 (L): N 118.557 118.557 118.328 0.229 RESID 130 (L): HA 4.205 4.205 3.968 0.237 RESID 130 (L): C 177.106 177.106 179.534 -2.428 RESID 130 (L): CA 54.709 54.709 57.920 -3.211 RESID 130 (L): CB 38.618 38.618 41.571 -2.953 RESID 130 (L): H 8.388 8.388 8.239 0.149 RESID 131 (K): N 121.673 121.673 120.798 0.875 RESID 131 (K): HA 4.271 4.271 4.319 -0.048 RESID 131 (K): C 177.440 177.440 179.141 -1.701 RESID 131 (K): CA 56.753 56.753 58.904 -2.151 RESID 131 (K): CB 29.557 29.557 31.949 -2.392 RESID 131 (K): H 8.325 8.325 8.285 0.040 RESID 132 (K): N 117.933 117.933 117.878 0.055 RESID 132 (K): HA 4.158 4.158 4.158 -0.000 RESID 132 (K): C 174.642 174.642 178.580 -3.938 RESID 132 (K): CA 56.065 56.065 58.002 -1.937 RESID 132 (K): CB 29.557 29.557 32.033 -2.476 RESID 132 (K): H 7.342 7.342 7.773 -0.431 RESID 133 (K): N 116.405 116.405 115.926 0.479 RESID 133 (K): HA 4.417 4.417 4.376 0.041 RESID 133 (K): C 171.781 171.781 176.324 -4.543 RESID 133 (K): CA 52.443 52.443 55.577 -3.134 RESID 133 (K): CB 30.465 30.465 32.102 -1.637 RESID 133 (K): H 7.373 7.373 7.579 -0.206 RESID 134 (N): N 112.355 112.355 115.612 -3.257 RESID 134 (N): HA 4.339 4.339 4.499 -0.160 RESID 134 (N): C 171.133 171.133 173.162 -2.029 RESID 134 (N): CA 51.993 51.993 54.045 -2.052 RESID 134 (N): CB 34.091 34.091 37.282 -3.191 RESID 134 (N): H 7.969 7.969 7.956 0.013 RESID 135 (Y): N 114.995 114.995 119.501 -4.506 RESID 135 (Y): HA 5.705 5.705 5.718 -0.013 RESID 135 (Y): C 173.556 173.556 173.597 -0.041 RESID 135 (Y): CA 53.351 53.351 55.831 -2.480 RESID 135 (Y): CB 39.756 39.756 42.618 -2.862 RESID 135 (Y): H 7.748 7.748 8.625 -0.877 RESID 136 (K): N 121.899 121.899 126.967 -5.068 RESID 136 (K): HA 4.636 4.636 4.678 -0.042 RESID 136 (K): C 170.632 170.632 174.123 -3.491 RESID 136 (K): CA 52.452 52.452 54.523 -2.071 RESID 136 (K): CB 33.182 33.182 35.931 -2.749 RESID 136 (K): H 9.319 9.319 8.150 1.169 RESID 137 (L): N 126.698 126.698 123.384 3.314 RESID 137 (L): HA 5.372 5.372 5.063 0.309 RESID 137 (L): C 172.679 172.679 175.892 -3.213 RESID 137 (L): CA 50.631 50.631 54.078 -3.447 RESID 137 (L): CB 44.069 44.069 43.986 0.083 RESID 137 (L): H 8.856 8.856 8.471 0.385 RESID 138 (N): N 125.299 125.299 118.663 6.636 RESID 138 (N): HA 4.750 4.750 4.841 -0.091 RESID 138 (N): C 172.198 172.198 175.077 -2.879 RESID 138 (N): CA 49.727 49.727 52.636 -2.909 RESID 138 (N): CB 35.446 35.446 41.806 -6.360 RESID 138 (N): H 8.856 8.856 8.779 0.077 RESID 139 (Q): N 116.462 116.462 119.341 -2.879 RESID 139 (Q): HA 3.538 3.538 4.086 -0.548 RESID 139 (Q): C 171.363 171.363 175.861 -4.498 RESID 139 (Q): CA 54.480 54.480 58.161 -3.681 RESID 139 (Q): CB 23.668 23.668 28.432 -4.764 RESID 139 (Q): H 9.317 9.317 8.681 0.636 RESID 140 (Y): N 120.138 120.138 111.862 8.276 RESID 140 (Y): HA 4.507 4.507 4.399 0.108 RESID 140 (Y): CA 54.480 54.480 57.919 -3.439 RESID 140 (Y): CB 35.452 35.452 39.118 -3.666 RESID 140 (Y): H 8.590 8.590 7.347 1.243 RESID 141 (G): N 105.529 105.529 104.388 1.141 RESID 141 (G): C 165.370 165.370 172.039 -6.669 RESID 141 (G): CA 41.566 41.566 44.901 -3.335 RESID 141 (G): H 7.236 7.236 7.436 -0.200 RESID 142 (L): N 119.237 119.237 120.320 -1.083 RESID 142 (L): HA 4.947 4.947 4.596 0.351 RESID 142 (L): C 169.860 169.860 175.233 -5.373 RESID 142 (L): CA 50.180 50.180 53.794 -3.614 RESID 142 (L): CB 42.700 42.700 44.942 -2.242 RESID 142 (L): H 7.516 7.516 8.620 -1.104 RESID 143 (F): N 122.506 122.506 121.857 0.649 RESID 143 (F): HA 5.096 5.096 5.151 -0.055 RESID 143 (F): C 172.470 172.470 174.883 -2.413 RESID 143 (F): CA 53.571 53.571 56.532 -2.961 RESID 143 (F): CB 40.430 40.430 40.218 0.213 RESID 143 (F): H 9.403 9.403 8.546 0.857 RESID 144 (K): N 122.899 122.899 125.082 -2.183 RESID 144 (K): HA 4.683 4.683 4.946 -0.263 RESID 144 (K): C 174.224 174.224 177.047 -2.823 RESID 144 (K): CA 52.670 52.670 54.766 -2.096 RESID 144 (K): CB 31.598 31.598 32.626 -1.028 RESID 144 (K): H 8.931 8.931 9.113 -0.182 RESID 145 (N): N 126.562 126.562 125.460 1.102 RESID 145 (N): HA 4.250 4.250 4.525 -0.275 RESID 145 (N): CA 53.223 53.223 54.403 -1.180 RESID 145 (N): CB 34.577 34.577 38.155 -3.578 RESID 145 (N): H 9.225 9.225 9.415 -0.190 RESID 146 (Q): N 112.109 112.109 109.805 2.304 RESID 146 (Q): HA 3.990 3.990 3.973 0.017 RESID 146 (Q): CA 54.316 54.316 57.910 -3.595 RESID 146 (Q): CB 25.019 25.019 27.376 -2.357 RESID 146 (Q): H 8.869 8.869 8.885 -0.016 RESID 147 (T): N 116.974 116.974 117.137 -0.163 RESID 147 (T): HA 4.560 4.560 4.459 0.101 RESID 147 (T): C 170.444 170.444 173.397 -2.953 RESID 147 (T): CA 59.235 59.235 62.635 -3.400 RESID 147 (T): CB 68.081 68.081 69.593 -1.512 RESID 147 (T): H 8.018 8.018 7.754 0.264 RESID 148 (L): N 130.060 130.060 129.698 0.362 RESID 148 (L): HA 3.652 3.652 4.637 -0.985 RESID 148 (L): C 173.952 173.952 175.828 -1.876 RESID 148 (L): CA 53.120 53.120 54.637 -1.517 RESID 148 (L): CB 39.982 39.982 42.697 -2.715 RESID 148 (L): H 8.717 8.717 8.688 0.029 RESID 149 (V): N 130.244 130.244 127.735 2.509 RESID 149 (V): HA 4.222 4.222 4.599 -0.377 RESID 149 (V): C 172.094 172.094 173.819 -1.725 RESID 149 (V): CA 56.970 56.970 58.807 -1.837 RESID 149 (V): CB 29.780 29.780 34.856 -5.076 RESID 149 (V): H 9.015 9.015 8.913 0.102 RESID 150 (P): HA 4.534 4.534 4.495 0.039 RESID 150 (P): C 173.323 173.323 175.858 -2.535 RESID 150 (P): CA 59.697 59.697 62.214 -2.517 RESID 150 (P): CB 27.064 27.064 32.408 -5.344 RESID 151 (L): N 123.695 123.695 115.624 8.071 RESID 151 (L): HA 4.395 4.395 4.709 -0.314 RESID 151 (L): C 174.892 174.892 176.907 -2.015 RESID 151 (L): CA 51.545 51.545 53.346 -1.801 RESID 151 (L): CB 42.476 42.476 41.962 0.514 RESID 151 (L): H 7.941 7.941 8.243 -0.302 RESID 152 (K): N 126.881 126.881 122.663 4.218 RESID 152 (K): HA 4.505 4.505 4.476 0.029 RESID 152 (K): C 172.261 172.261 175.255 -2.994 RESID 152 (K): CA 52.335 52.335 56.222 -3.887 RESID 152 (K): CB 27.594 27.594 32.274 -4.680 RESID 152 (K): H 9.306 9.306 8.946 0.360 RESID 153 (I): N 114.198 114.198 116.913 -2.715 RESID 153 (I): HA 4.584 4.584 4.610 -0.026 RESID 153 (I): C 173.075 173.075 174.568 -1.493 RESID 153 (I): CA 56.304 56.304 59.240 -2.936 RESID 153 (I): CB 39.979 39.979 40.690 -0.711 RESID 153 (I): H 7.154 7.154 7.536 -0.382 RESID 154 (T): N 111.055 111.055 112.664 -1.609 RESID 154 (T): HA 4.539 4.539 4.620 -0.081 RESID 154 (T): CA 59.704 59.704 62.644 -2.940 RESID 154 (T): CB 68.529 68.529 70.135 -1.606 RESID 154 (T): H 9.370 9.370 8.396 0.974 RESID 155 (T): N 111.163 111.163 117.162 -5.999 RESID 155 (T): HA 4.899 4.899 4.655 0.244 RESID 155 (T): C 172.081 172.081 174.899 -2.818 RESID 155 (T): CA 56.519 56.519 61.210 -4.691 RESID 155 (T): CB 70.667 70.667 70.980 -0.313 RESID 155 (T): H 7.692 7.692 7.749 -0.057 RESID 156 (E): N 123.371 123.371 124.712 -1.341 RESID 156 (E): HA 3.758 3.758 3.997 -0.239 RESID 156 (E): CA 56.758 56.758 61.325 -4.567 RESID 156 (E): CB 26.873 26.873 29.047 -2.174 RESID 156 (E): H 9.411 9.411 9.072 0.339 RESID 157 (K): N 119.344 119.344 117.975 1.369 RESID 157 (K): HA 3.791 3.791 3.999 -0.208 RESID 157 (K): C 175.957 175.957 179.036 -3.079 RESID 157 (K): CA 57.879 57.879 59.727 -1.847 RESID 157 (K): CB 29.768 29.768 31.725 -1.957 RESID 157 (K): H 8.238 8.238 8.398 -0.160 RESID 158 (E): N 117.820 117.820 119.539 -1.719 RESID 158 (E): HA 3.849 3.849 4.113 -0.264 RESID 158 (E): C 176.131 176.131 179.082 -2.951 RESID 158 (E): CA 56.296 56.296 59.140 -2.844 RESID 158 (E): CB 27.519 27.519 28.966 -1.447 RESID 158 (E): H 7.581 7.581 8.074 -0.493 RESID 159 (L): N 120.044 120.044 121.306 -1.262 RESID 159 (L): HA 3.637 3.637 4.029 -0.392 RESID 159 (L): C 173.681 173.681 178.501 -4.820 RESID 159 (L): CA 55.843 55.843 58.350 -2.507 RESID 159 (L): CB 38.381 38.381 41.853 -3.472 RESID 159 (L): H 7.576 7.576 8.144 -0.568 RESID 160 (I): N 117.708 117.708 116.876 0.832 RESID 160 (I): HA 3.182 3.182 3.538 -0.356 RESID 160 (I): C 174.328 174.328 177.899 -3.571 RESID 160 (I): CA 62.868 62.868 65.218 -2.349 RESID 160 (I): CB 35.893 35.893 37.183 -1.290 RESID 160 (I): H 7.823 7.823 8.437 -0.614 RESID 161 (K): N 117.822 117.822 120.136 -2.314 RESID 161 (K): HA 4.214 4.214 4.106 0.108 RESID 161 (K): C 178.212 178.212 179.339 -1.127 RESID 161 (K): CA 56.516 56.516 58.543 -2.027 RESID 161 (K): CB 29.333 29.333 31.823 -2.490 RESID 161 (K): H 7.435 7.435 8.449 -1.014 RESID 162 (E): N 121.391 121.391 119.783 1.608 RESID 162 (E): HA 3.960 3.960 4.085 -0.125 RESID 162 (E): C 175.978 175.978 178.168 -2.190 RESID 162 (E): CA 55.832 55.832 58.744 -2.912 RESID 162 (E): CB 26.156 26.156 29.429 -3.273 RESID 162 (E): H 8.255 8.255 7.975 0.280 RESID 163 (L): N 116.062 116.062 116.717 -0.655 RESID 163 (L): HA 3.949 3.949 4.100 -0.151 RESID 163 (L): CA 52.671 52.671 55.685 -3.014 RESID 163 (L): CB 39.530 39.530 42.454 -2.924 RESID 163 (L): H 7.833 7.833 7.826 0.007 RESID 164 (G): N 104.226 104.226 104.149 0.077 RESID 164 (G): C 171.697 171.697 174.086 -2.389 RESID 164 (G): CA 42.242 42.242 44.737 -2.495 RESID 164 (G): H 7.620 7.620 7.568 0.052 RESID 165 (F): N 118.516 118.516 118.087 0.429 RESID 165 (F): HA 4.862 4.862 4.953 -0.091 RESID 165 (F): C 171.843 171.843 174.359 -2.516 RESID 165 (F): CA 53.361 53.361 56.337 -2.977 RESID 165 (F): CB 38.621 38.621 42.723 -4.102 RESID 165 (F): H 7.333 7.333 8.439 -1.106 RESID 166 (T): N 116.657 116.657 115.024 1.633 RESID 166 (T): HA 4.138 4.138 4.571 -0.433 RESID 166 (T): C 171.739 171.739 174.080 -2.341 RESID 166 (T): CA 60.154 60.154 61.080 -0.926 RESID 166 (T): CB 67.148 67.148 70.869 -3.721 RESID 166 (T): H 8.514 8.514 8.722 -0.208 RESID 167 (Y): N 127.611 127.611 124.631 2.980 RESID 167 (Y): HA 4.040 4.040 4.502 -0.462 RESID 167 (Y): CA 58.110 58.110 59.386 -1.276 RESID 167 (Y): CB 35.312 35.312 38.931 -3.619 RESID 167 (Y): H 8.995 8.995 8.593 0.402 RESID 168 (R): N 126.847 126.847 126.550 0.297 RESID 168 (R): HA 4.472 4.472 4.594 -0.122 RESID 168 (R): C 172.971 172.971 174.128 -1.157 RESID 168 (R): CA 49.948 49.948 53.963 -4.015 RESID 168 (R): CB 30.236 30.236 32.462 -2.226 RESID 168 (R): H 7.205 7.205 8.042 -0.837 RESID 169 (I): N 120.147 120.147 118.163 1.984 RESID 169 (I): HA 4.126 4.126 4.554 -0.428 RESID 169 (I): C 172.031 172.031 175.214 -3.183 RESID 169 (I): CA 58.334 58.334 57.476 0.858 RESID 169 (I): CB 32.957 32.957 39.225 -6.268 RESID 169 (I): H 8.351 8.351 8.070 0.281 RESID 170 (P): HA 3.361 3.361 4.180 -0.819 RESID 170 (P): C 174.623 174.623 178.441 -3.818 RESID 170 (P): CA 64.454 64.454 65.194 -0.740 RESID 170 (P): CB 29.329 29.329 31.579 -2.250 RESID 171 (K): N 113.088 113.088 117.967 -4.879 RESID 171 (K): HA 4.295 4.295 4.084 0.211 RESID 171 (K): C 173.347 173.347 177.750 -4.403 RESID 171 (K): CA 55.167 55.167 58.882 -3.715 RESID 171 (K): CB 30.010 30.010 31.614 -1.605 RESID 171 (K): H 8.334 8.334 8.402 -0.068 RESID 172 (K): N 116.602 116.602 116.660 -0.058 RESID 172 (K): HA 4.320 4.320 4.343 -0.023 RESID 172 (K): C 172.867 172.867 175.278 -2.411 RESID 172 (K): CA 51.763 51.763 54.979 -3.216 RESID 172 (K): CB 30.010 30.010 33.312 -3.302 RESID 172 (K): H 7.806 7.806 7.372 0.434 RESID 173 (R): N 121.494 121.494 117.884 3.610 RESID 173 (R): HA 3.404 3.404 3.836 -0.432 RESID 173 (R): C 170.089 170.089 175.280 -5.191 RESID 173 (R): CA 54.713 54.713 56.731 -2.018 RESID 173 (R): CB 26.837 26.837 28.769 -1.932 RESID 173 (R): H 6.852 6.852 7.571 -0.719 N HA C CA CB H RESID 3 (T): 2.614 0.015 -2.689 -0.999 -2.434 0.404 RESID 4 (L): -1.507 -0.067 -2.561 -2.541 -4.250 -0.524 RESID 5 (I): 1.008 -0.008 -2.152 -2.937 -2.062 -0.055 RESID 6 (Q): 0.489 -0.046 -2.606 -3.022 -1.742 0.022 RESID 7 (G): -0.900 ----- -4.190 -2.555 ----- 0.128 RESID 8 (K): -1.913 -0.344 -1.754 -1.038 -2.522 0.632 RESID 9 (K): 0.285 -0.098 -1.977 -2.428 -2.766 -0.127 RESID 10 (I): 4.233 -0.891 -2.528 -2.266 -3.352 -0.466 RESID 11 (V): -2.291 -0.316 -3.312 -2.418 -2.930 -0.351 RESID 12 (N): -1.957 0.001 ----- -2.803 -2.616 -0.494 RESID 13 (H): 0.072 -0.071 -2.887 -3.114 -0.871 0.028 RESID 14 (L): -3.922 -0.150 -3.030 -3.850 -2.228 -0.340 RESID 15 (R): -3.044 -0.261 -5.181 -2.005 -3.356 -0.501 RESID 16 (S): -4.716 0.530 -1.447 -6.209 -1.463 -0.811 RESID 17 (R): 4.771 -0.004 0.969 -0.906 -1.155 0.333 RESID 18 (L): 1.264 0.420 -1.803 -1.975 -2.537 1.412 RESID 19 (A): 1.647 0.076 -4.104 -3.157 -0.848 0.064 RESID 20 (F): -6.522 0.482 -3.198 -2.603 -2.292 -0.250 RESID 21 (E): 2.882 -0.317 -2.681 -1.985 -3.946 -1.490 RESID 22 (Y): 1.384 -0.085 -2.919 -3.334 -3.269 -0.262 RESID 23 (N): 0.568 -0.043 -2.223 -2.779 -3.021 -0.308 RESID 24 (G): -0.311 ----- -3.201 -2.405 ----- 0.309 RESID 25 (Q): -0.971 0.153 -4.220 -4.048 -1.060 -0.332 RESID 26 (L): -0.965 -0.124 -3.305 -2.946 -3.566 -0.138 RESID 27 (I): 4.533 -0.292 -1.906 -1.490 -3.384 -0.156 RESID 28 (K): -1.716 -0.245 -1.804 -1.625 -2.299 -0.266 RESID 29 (I): 3.680 -0.288 -1.171 -2.243 -3.575 -0.458 RESID 30 (L): 3.849 -0.832 ----- -0.506 -5.665 0.552 RESID 31 (S): 1.173 -0.152 ----- -2.125 -3.240 -0.316 RESID 32 (K): -4.911 0.099 -3.751 -3.493 -3.639 0.016 RESID 33 (N): 3.628 0.050 -0.145 -4.154 -5.437 0.173 RESID 34 (I): -0.158 -0.052 -1.464 -2.278 -4.253 0.136 RESID 35 (V): 2.051 -0.096 -1.792 -2.752 -2.171 0.443 RESID 36 (A): -0.665 -0.219 -2.321 -1.472 -3.230 0.278 RESID 37 (V): -2.882 0.035 -2.139 -2.767 -4.462 -0.305 RESID 38 (G): -2.136 ----- -2.664 -2.092 ----- 0.305 RESID 39 (S): -2.129 0.076 ----- -3.983 -2.991 -0.531 RESID 40 (L): 2.069 -0.019 -0.352 -0.922 -1.478 0.311 RESID 41 (R): 3.784 -0.178 -3.782 -1.673 -3.403 -0.856 RESID 42 (R): -3.921 -0.614 -5.443 -2.027 -3.204 -0.689 RESID 43 (E): -1.323 -0.366 -2.221 -2.909 -3.791 -0.148 RESID 44 (E): -0.043 -0.271 -4.303 -0.804 -4.542 -1.042 RESID 45 (K): -5.185 -0.468 -2.113 -0.579 -2.991 -0.695 RESID 46 (M): -3.312 0.163 -2.647 -5.152 -4.521 -0.377 RESID 47 (L): -2.898 -0.058 -3.637 -4.043 -5.010 0.458 RESID 48 (N): 4.632 -0.327 -2.590 -1.283 -5.119 1.224 RESID 49 (D): 2.373 -0.796 ----- -3.595 -4.353 0.025 RESID 50 (V): -3.766 -0.218 -4.774 -1.053 -2.720 -0.783 RESID 51 (D): -0.146 -0.237 ----- -2.929 -3.522 0.191 RESID 52 (L): 1.064 -0.107 -4.973 -4.023 -1.603 0.339 RESID 53 (L): -0.114 -0.074 ----- -4.095 -0.617 0.076 RESID 54 (I): 1.642 0.255 -2.842 -4.245 -1.443 0.125 RESID 55 (I): -2.207 -0.119 -2.123 -4.878 -5.299 0.675 RESID 56 (V): 4.335 -0.316 ----- -1.640 -3.181 0.330 RESID 57 (P): ----- -0.084 -2.390 -1.345 -2.295 ----- RESID 58 (E): -3.799 0.238 -2.667 -3.106 -2.566 -1.050 RESID 59 (K): 0.258 -0.067 -1.437 -2.600 -2.871 0.178 RESID 60 (K): -2.389 0.340 -3.860 -3.170 -2.305 0.859 RESID 61 (L): -2.681 0.608 -3.424 -4.522 -1.847 -0.339 RESID 62 (L): -0.187 -0.081 ----- -1.395 -2.733 -0.232 RESID 63 (K): -3.328 -0.110 -5.940 -3.065 -3.366 0.314 RESID 64 (H): -3.018 0.125 -3.028 -4.170 0.253 -0.103 RESID 65 (V): 2.288 -0.522 -2.871 -0.272 -2.703 -0.161 RESID 66 (L): -6.199 -0.125 -2.183 -2.029 -4.453 1.334 RESID 67 (P): ----- 0.190 -3.452 -2.494 -3.154 ----- RESID 68 (N): -3.205 0.253 ----- -4.534 -3.359 -1.027 RESID 69 (I): -1.390 -0.193 -2.115 -2.714 -4.633 -1.471 RESID 70 (R): 0.776 0.254 -1.819 -3.346 -3.488 -0.164 RESID 71 (I): 0.287 -0.067 -3.268 -2.115 -5.456 -1.096 RESID 72 (K): 1.647 -0.054 -2.420 -2.295 -1.755 -0.076 RESID 73 (G): 0.770 ----- -2.570 -2.034 ----- 0.052 RESID 74 (L): 0.225 0.169 -2.260 -2.919 -3.707 -0.110 RESID 75 (S): 1.924 -0.080 -3.508 -2.469 -3.049 0.391 RESID 76 (F): -0.736 -0.082 -3.469 -2.781 -2.052 0.091 RESID 77 (S): -0.003 -0.090 ----- -3.812 -2.908 0.132 RESID 78 (V): 0.798 -0.091 -2.397 -1.830 -2.787 0.273 RESID 79 (K): 1.323 -0.418 -0.929 -0.910 -6.611 0.180 RESID 80 (V): -4.388 -0.017 ----- -2.228 -3.092 -0.836 RESID 81 (C): 0.420 -0.094 -4.118 -0.974 -4.778 -0.009 RESID 82 (G): 2.612 ----- -6.016 -5.279 ----- -0.608 RESID 83 (E): -4.468 -0.543 -1.550 -0.752 -1.698 -0.423 RESID 84 (R): -4.276 0.357 -2.181 -4.089 -1.413 0.325 RESID 85 (K): -0.943 0.668 -3.392 -3.622 -1.235 -1.084 RESID 86 (C): 8.245 0.249 -4.876 -4.312 -2.444 0.943 RESID 87 (V): 3.086 0.432 -1.801 -2.203 -3.386 -0.253 RESID 88 (L): 1.190 0.119 -1.830 -3.332 -4.353 0.580 RESID 89 (F): -0.168 0.332 -0.953 -3.777 -5.793 0.339 RESID 90 (I): 1.678 -0.347 -3.633 -3.401 -3.207 0.016 RESID 91 (E): -0.594 -0.071 -2.856 -2.700 -4.784 -0.973 RESID 92 (W): 4.737 -0.355 -3.180 -2.940 -3.245 0.619 RESID 93 (E): 5.299 -0.556 -2.942 -2.753 -3.702 -0.246 RESID 94 (K): -2.968 -0.338 -3.340 -1.987 -3.891 0.040 RESID 95 (K): 1.823 -0.002 -2.827 -2.892 -2.574 0.252 RESID 96 (T): 2.700 0.278 -1.524 -1.335 -3.521 0.034 RESID 97 (Y): 1.730 -0.105 -4.323 -3.032 -2.928 -0.195 RESID 98 (Q): 3.211 -0.089 -4.096 -2.133 -3.363 -0.416 RESID 99 (L): 4.481 -0.245 -4.302 -3.145 -1.956 0.289 RESID 100 (D): 1.334 0.398 ----- -4.005 -2.830 0.178 RESID 101 (L): -0.449 -0.140 -2.406 -3.750 -3.214 0.655 RESID 102 (F): 0.093 0.424 ----- -4.078 -3.068 0.166 RESID 103 (T): -8.770 0.656 -1.764 -4.642 -0.066 -0.709 RESID 104 (A): -7.185 -0.292 -2.024 -2.719 -1.825 -0.391 RESID 105 (L): 0.967 -0.272 -6.275 -1.977 -3.355 -0.890 RESID 106 (A): 0.499 -0.175 0.462 -1.128 -3.087 -0.147 RESID 107 (E): 1.730 0.125 -2.204 -1.354 -2.977 0.960 RESID 108 (E): -3.681 0.324 ----- -4.142 -2.043 -0.209 RESID 109 (K): -2.283 -0.273 -6.077 -0.994 -2.195 -0.182 RESID 110 (P): ----- -0.473 -5.136 -2.129 -3.539 ----- RESID 111 (Y): -3.972 -0.441 -2.086 -3.902 -3.358 -1.375 RESID 112 (A): 0.669 -0.279 -3.774 -2.549 -2.156 -0.231 RESID 113 (I): -0.065 -0.612 -3.140 0.886 -0.953 0.063 RESID 114 (F): -0.178 0.375 -1.806 -1.831 -0.814 -0.671 RESID 115 (H): -0.640 0.105 -2.484 -1.714 -0.237 0.219 RESID 116 (F): -3.908 -0.043 -1.584 -2.162 -3.148 0.481 RESID 117 (T): 0.894 0.257 ----- -2.515 -3.610 -0.075 RESID 118 (G): -0.075 ----- -4.100 -3.326 ----- -1.241 RESID 119 (P): ----- 0.022 -2.034 -1.963 -1.185 ----- RESID 120 (V): -3.060 -0.423 -2.722 -0.435 -3.630 0.827 RESID 121 (S): -2.163 -0.250 ----- -2.656 -3.584 0.028 RESID 122 (Y): 0.666 0.059 -3.788 -4.668 -1.503 -1.066 RESID 123 (L): -2.550 -0.088 -1.949 -3.284 -3.304 0.264 RESID 124 (I): -0.934 0.016 -2.372 -2.300 -2.053 0.194 RESID 125 (R): 0.999 0.107 -2.124 -1.579 -2.244 -0.662 RESID 126 (I): 1.965 -0.113 -6.104 -3.327 -3.561 -0.188 RESID 127 (R): -1.063 -0.041 -1.574 -2.250 -2.251 0.430 RESID 128 (A): 1.155 0.078 -1.948 -2.542 -2.956 0.174 RESID 129 (A): -0.571 0.250 -1.160 -2.797 -2.805 -0.149 RESID 130 (L): 0.229 0.237 -2.428 -3.211 -2.953 0.149 RESID 131 (K): 0.875 -0.048 -1.701 -2.151 -2.392 0.040 RESID 132 (K): 0.055 -0.000 -3.938 -1.937 -2.476 -0.431 RESID 133 (K): 0.479 0.041 -4.543 -3.134 -1.637 -0.206 RESID 134 (N): -3.257 -0.160 -2.029 -2.052 -3.191 0.013 RESID 135 (Y): -4.506 -0.013 -0.041 -2.480 -2.862 -0.877 RESID 136 (K): -5.068 -0.042 -3.491 -2.071 -2.749 1.169 RESID 137 (L): 3.314 0.309 -3.213 -3.447 0.083 0.385 RESID 138 (N): 6.636 -0.091 -2.879 -2.909 -6.360 0.077 RESID 139 (Q): -2.879 -0.548 -4.498 -3.681 -4.764 0.636 RESID 140 (Y): 8.276 0.108 ----- -3.439 -3.666 1.243 RESID 141 (G): 1.141 ----- -6.669 -3.335 ----- -0.200 RESID 142 (L): -1.083 0.351 -5.373 -3.614 -2.242 -1.104 RESID 143 (F): 0.649 -0.055 -2.413 -2.961 0.213 0.857 RESID 144 (K): -2.183 -0.263 -2.823 -2.096 -1.028 -0.182 RESID 145 (N): 1.102 -0.275 ----- -1.180 -3.578 -0.190 RESID 146 (Q): 2.304 0.017 ----- -3.595 -2.357 -0.016 RESID 147 (T): -0.163 0.101 -2.953 -3.400 -1.512 0.264 RESID 148 (L): 0.362 -0.985 -1.876 -1.517 -2.715 0.029 RESID 149 (V): 2.509 -0.377 -1.725 -1.837 -5.076 0.102 RESID 150 (P): ----- 0.039 -2.535 -2.517 -5.344 ----- RESID 151 (L): 8.071 -0.314 -2.015 -1.801 0.514 -0.302 RESID 152 (K): 4.218 0.029 -2.994 -3.887 -4.680 0.360 RESID 153 (I): -2.715 -0.026 -1.493 -2.936 -0.711 -0.382 RESID 154 (T): -1.609 -0.081 ----- -2.940 -1.606 0.974 RESID 155 (T): -5.999 0.244 -2.818 -4.691 -0.313 -0.057 RESID 156 (E): -1.341 -0.239 ----- -4.567 -2.174 0.339 RESID 157 (K): 1.369 -0.208 -3.079 -1.847 -1.957 -0.160 RESID 158 (E): -1.719 -0.264 -2.951 -2.844 -1.447 -0.493 RESID 159 (L): -1.262 -0.392 -4.820 -2.507 -3.472 -0.568 RESID 160 (I): 0.832 -0.356 -3.571 -2.349 -1.290 -0.614 RESID 161 (K): -2.314 0.108 -1.127 -2.027 -2.490 -1.014 RESID 162 (E): 1.608 -0.125 -2.190 -2.912 -3.273 0.280 RESID 163 (L): -0.655 -0.151 ----- -3.014 -2.924 0.007 RESID 164 (G): 0.077 ----- -2.389 -2.495 ----- 0.052 RESID 165 (F): 0.429 -0.091 -2.516 -2.977 -4.102 -1.106 RESID 166 (T): 1.633 -0.433 -2.341 -0.926 -3.721 -0.208 RESID 167 (Y): 2.980 -0.462 ----- -1.276 -3.619 0.402 RESID 168 (R): 0.297 -0.122 -1.157 -4.015 -2.226 -0.837 RESID 169 (I): 1.984 -0.428 -3.183 0.858 -6.268 0.281 RESID 170 (P): ----- -0.819 -3.818 -0.740 -2.250 ----- RESID 171 (K): -4.879 0.211 -4.403 -3.715 -1.605 -0.068 RESID 172 (K): -0.058 -0.023 -2.411 -3.216 -3.302 0.434 RESID 173 (R): 3.610 -0.432 -5.191 -2.018 -1.932 -0.719 DATA CS_STAT_INFO N RMS: 2.950 ppm Count: 166 Average Difference: 0.075 +/- 2.958 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 180 Average Difference: 0.086 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 3.153 ppm Count: 148 Average Difference: 2.861 +/- 1.329 ppm DATA CS_STAT_INFO CA RMS: 2.863 ppm Count: 172 Average Difference: 2.625 +/- 1.147 ppm DATA CS_STAT_INFO CB RMS: 3.163 ppm Count: 164 Average Difference: 2.868 +/- 1.337 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 166 Average Difference: 0.072 +/- 0.562 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.190 121.190 119.589 1.601 RESID 2 (L): HA 4.872 4.872 4.610 0.262 RESID 2 (L): C 171.175 171.175 175.715 -4.540 RESID 2 (L): CA 51.936 51.936 55.160 -3.224 RESID 2 (L): CB 40.888 40.888 42.885 -1.997 RESID 2 (L): H 9.067 9.067 8.006 1.061 RESID 3 (T): N 112.138 112.138 110.003 2.135 RESID 3 (T): HA 4.942 4.942 4.713 0.229 RESID 3 (T): C 172.982 172.982 175.401 -2.419 RESID 3 (T): CA 58.402 58.402 59.410 -1.008 RESID 3 (T): CB 68.621 68.621 71.462 -2.841 RESID 3 (T): H 8.542 8.542 8.174 0.368 RESID 4 (L): N 121.822 121.822 123.238 -1.416 RESID 4 (L): HA 3.981 3.981 4.098 -0.117 RESID 4 (L): C 175.540 175.540 178.558 -3.018 RESID 4 (L): CA 55.906 55.906 58.182 -2.276 RESID 4 (L): CB 37.757 37.757 42.170 -4.413 RESID 4 (L): H 7.674 7.674 8.568 -0.894 RESID 5 (I): N 114.871 114.871 114.465 0.406 RESID 5 (I): HA 3.699 3.699 3.670 0.029 RESID 5 (I): C 175.606 175.606 177.799 -2.193 RESID 5 (I): CA 61.459 61.459 64.619 -3.160 RESID 5 (I): CB 35.073 35.073 37.242 -2.169 RESID 5 (I): H 7.698 7.698 7.853 -0.155 RESID 6 (Q): N 121.263 121.263 120.713 0.550 RESID 6 (Q): HA 4.026 4.026 4.101 -0.075 RESID 6 (Q): C 175.895 175.895 178.429 -2.534 RESID 6 (Q): CA 56.026 56.026 59.072 -3.046 RESID 6 (Q): CB 26.426 26.426 28.141 -1.715 RESID 6 (Q): H 7.724 7.724 7.891 -0.167 RESID 7 (G): N 106.718 106.718 108.045 -1.327 RESID 7 (G): C 172.052 172.052 176.189 -4.137 RESID 7 (G): CA 44.696 44.696 47.310 -2.614 RESID 7 (G): H 8.613 8.613 8.806 -0.193 RESID 8 (K): N 120.263 120.263 122.081 -1.818 RESID 8 (K): HA 3.764 3.764 4.102 -0.338 RESID 8 (K): C 176.772 176.772 178.558 -1.786 RESID 8 (K): CA 57.835 57.835 58.968 -1.133 RESID 8 (K): CB 29.780 29.780 32.274 -2.494 RESID 8 (K): H 8.402 8.402 7.975 0.427 RESID 9 (K): N 120.310 120.310 119.951 0.359 RESID 9 (K): HA 4.004 4.004 4.075 -0.071 RESID 9 (K): C 177.064 177.064 179.041 -1.977 RESID 9 (K): CA 57.266 57.266 59.965 -2.699 RESID 9 (K): CB 29.788 29.788 32.576 -2.788 RESID 9 (K): H 7.853 7.853 7.762 0.091 RESID 10 (I): N 121.456 121.456 117.436 4.020 RESID 10 (I): HA 2.761 2.761 3.698 -0.937 RESID 10 (I): C 175.080 175.080 177.674 -2.594 RESID 10 (I): CA 62.706 62.706 65.141 -2.436 RESID 10 (I): CB 34.328 34.328 37.829 -3.501 RESID 10 (I): H 7.932 7.932 8.409 -0.477 RESID 11 (V): N 119.577 119.577 121.691 -2.114 RESID 11 (V): HA 3.172 3.172 3.444 -0.272 RESID 11 (V): C 174.412 174.412 177.825 -3.413 RESID 11 (V): CA 65.427 65.427 67.248 -1.821 RESID 11 (V): CB 28.364 28.364 31.205 -2.841 RESID 11 (V): H 8.082 8.082 8.570 -0.488 RESID 12 (N): N 115.867 115.867 117.411 -1.544 RESID 12 (N): HA 4.289 4.289 4.265 0.024 RESID 12 (N): CA 53.756 53.756 56.578 -2.822 RESID 12 (N): CB 35.670 35.670 38.410 -2.740 RESID 12 (N): H 7.879 7.879 8.103 -0.224 RESID 13 (H): N 119.426 119.426 119.252 0.174 RESID 13 (H): HA 4.228 4.228 4.294 -0.066 RESID 13 (H): C 175.080 175.080 177.922 -2.842 RESID 13 (H): CA 56.816 56.816 59.941 -3.125 RESID 13 (H): CB 29.333 29.333 30.034 -0.701 RESID 13 (H): H 7.838 7.838 7.924 -0.086 RESID 14 (L): N 115.777 115.777 119.160 -3.383 RESID 14 (L): HA 3.794 3.794 3.974 -0.179 RESID 14 (L): C 176.396 176.396 179.300 -2.904 RESID 14 (L): CA 54.433 54.433 58.059 -3.626 RESID 14 (L): CB 39.472 39.472 41.851 -2.379 RESID 14 (L): H 8.381 8.381 8.724 -0.343 RESID 15 (R): N 115.213 115.213 117.746 -2.533 RESID 15 (R): HA 3.842 3.842 4.186 -0.344 RESID 15 (R): C 173.493 173.493 178.126 -4.633 RESID 15 (R): CA 57.495 57.495 58.515 -1.020 RESID 15 (R): CB 27.320 27.320 29.841 -2.521 RESID 15 (R): H 7.946 7.946 8.500 -0.554 RESID 16 (S): N 108.680 108.680 114.659 -5.979 RESID 16 (S): HA 4.808 4.808 4.316 0.492 RESID 16 (S): C 173.431 173.431 175.156 -1.725 RESID 16 (S): CA 54.776 54.776 61.038 -6.262 RESID 16 (S): CB 61.538 61.538 63.194 -1.656 RESID 16 (S): H 7.020 7.020 7.794 -0.774 RESID 17 (R): N 122.175 122.175 118.220 3.955 RESID 17 (R): HA 4.490 4.490 4.484 0.006 RESID 17 (R): C 175.623 175.623 175.145 0.478 RESID 17 (R): CA 54.094 54.094 55.295 -1.201 RESID 17 (R): CB 30.153 30.153 31.303 -1.151 RESID 17 (R): H 7.806 7.806 7.499 0.307 RESID 18 (L): N 121.998 121.998 121.074 0.924 RESID 18 (L): HA 4.951 4.951 4.453 0.498 RESID 18 (L): C 173.577 173.577 175.345 -1.768 RESID 18 (L): CA 52.393 52.393 54.961 -2.568 RESID 18 (L): CB 41.783 41.783 43.515 -1.732 RESID 18 (L): H 8.806 8.806 7.531 1.275 RESID 19 (A): N 125.776 125.776 125.857 -0.081 RESID 19 (A): HA 5.036 5.036 5.011 0.025 RESID 19 (A): C 171.092 171.092 175.262 -4.170 RESID 19 (A): CA 48.551 48.551 51.505 -2.954 RESID 19 (A): CB 21.215 21.215 22.282 -1.067 RESID 19 (A): H 8.684 8.684 8.637 0.047 RESID 20 (F): N 113.856 113.856 119.304 -5.448 RESID 20 (F): HA 5.479 5.479 5.087 0.392 RESID 20 (F): C 169.797 169.797 173.481 -3.684 RESID 20 (F): CA 53.416 53.416 55.371 -1.956 RESID 20 (F): CB 39.770 39.770 42.240 -2.470 RESID 20 (F): H 8.827 8.827 8.975 -0.148 RESID 21 (E): N 122.295 122.295 120.624 1.671 RESID 21 (E): HA 4.908 4.908 5.152 -0.244 RESID 21 (E): C 172.052 172.052 174.676 -2.624 RESID 21 (E): CA 52.621 52.621 55.017 -2.396 RESID 21 (E): CB 28.960 28.960 32.846 -3.886 RESID 21 (E): H 7.853 7.853 8.790 -0.937 RESID 22 (Y): N 125.594 125.594 124.803 0.791 RESID 22 (Y): HA 4.738 4.738 4.839 -0.101 RESID 22 (Y): C 172.070 172.070 175.117 -3.047 RESID 22 (Y): CA 53.301 53.301 56.788 -3.487 RESID 22 (Y): CB 38.353 38.353 41.508 -3.155 RESID 22 (Y): H 8.847 8.847 9.147 -0.300 RESID 23 (N): N 127.898 127.898 126.640 1.258 RESID 23 (N): HA 4.039 4.039 4.130 -0.091 RESID 23 (N): C 172.679 172.679 175.120 -2.441 RESID 23 (N): CA 50.694 50.694 53.740 -3.046 RESID 23 (N): CB 34.179 34.179 37.511 -3.332 RESID 23 (N): H 8.991 8.991 9.143 -0.152 RESID 24 (G): N 103.320 103.320 103.105 0.215 RESID 24 (G): C 170.925 170.925 173.982 -3.057 RESID 24 (G): CA 42.653 42.653 44.996 -2.343 RESID 24 (G): H 8.586 8.586 8.195 0.391 RESID 25 (Q): N 119.296 119.296 120.184 -0.888 RESID 25 (Q): HA 4.505 4.505 4.507 -0.002 RESID 25 (Q): C 170.942 170.942 175.010 -4.068 RESID 25 (Q): CA 50.922 50.922 54.193 -3.271 RESID 25 (Q): CB 28.886 28.886 29.932 -1.046 RESID 25 (Q): H 7.625 7.625 8.024 -0.399 RESID 26 (L): N 124.194 124.194 125.038 -0.844 RESID 26 (L): HA 4.391 4.391 4.611 -0.220 RESID 26 (L): C 173.159 173.159 176.572 -3.413 RESID 26 (L): CA 51.717 51.717 54.515 -2.798 RESID 26 (L): CB 39.248 39.248 42.828 -3.580 RESID 26 (L): H 8.450 8.450 8.621 -0.171 RESID 27 (I): N 130.251 130.251 125.215 5.036 RESID 27 (I): HA 3.932 3.932 4.262 -0.330 RESID 27 (I): C 172.407 172.407 174.279 -1.872 RESID 27 (I): CA 57.041 57.041 58.658 -1.617 RESID 27 (I): CB 33.955 33.955 37.538 -3.583 RESID 27 (I): H 8.914 8.914 9.014 -0.100 RESID 28 (K): N 125.650 125.650 127.351 -1.701 RESID 28 (K): HA 4.057 4.057 4.409 -0.352 RESID 28 (K): C 173.952 173.952 175.967 -2.015 RESID 28 (K): CA 54.553 54.553 56.356 -1.803 RESID 28 (K): CB 30.004 30.004 32.702 -2.698 RESID 28 (K): H 8.231 8.231 8.477 -0.246 RESID 29 (I): N 125.802 125.802 120.631 5.171 RESID 29 (I): HA 4.176 4.176 4.537 -0.361 RESID 29 (I): C 173.075 173.075 174.543 -1.468 RESID 29 (I): CA 57.949 57.949 59.895 -1.946 RESID 29 (I): CB 35.222 35.222 39.559 -4.337 RESID 29 (I): H 8.082 8.082 8.717 -0.635 RESID 30 (L): N 128.750 128.750 120.024 8.726 RESID 30 (L): HA 4.259 4.259 5.372 -1.113 RESID 30 (L): CA 52.280 52.280 52.741 -0.461 RESID 30 (L): CB 39.323 39.323 43.931 -4.608 RESID 30 (L): H 8.980 8.980 8.013 0.967 RESID 31 (S): N 117.327 117.327 113.901 3.426 RESID 31 (S): HA 4.139 4.139 4.284 -0.145 RESID 31 (S): CA 58.966 58.966 60.933 -1.967 RESID 31 (S): CB 60.122 60.122 62.987 -2.865 RESID 31 (S): H 8.651 8.651 8.786 -0.135 RESID 32 (K): N 115.443 115.443 119.475 -4.032 RESID 32 (K): HA 4.219 4.219 4.139 0.080 RESID 32 (K): C 173.389 173.389 177.069 -3.680 RESID 32 (K): CA 55.003 55.003 57.999 -2.997 RESID 32 (K): CB 28.513 28.513 32.282 -3.769 RESID 32 (K): H 8.055 8.055 8.028 0.027 RESID 33 (N): N 118.614 118.614 114.593 4.021 RESID 33 (N): HA 4.907 4.907 4.930 -0.023 RESID 33 (N): C 173.322 173.322 174.131 -0.809 RESID 33 (N): CA 49.679 49.679 53.884 -4.205 RESID 33 (N): CB 36.117 36.117 41.221 -5.104 RESID 33 (N): H 7.952 7.952 7.862 0.090 RESID 34 (I): N 119.203 119.203 119.638 -0.435 RESID 34 (I): HA 4.789 4.789 4.830 -0.041 RESID 34 (I): C 172.867 172.867 175.110 -2.243 RESID 34 (I): CA 58.169 58.169 58.925 -0.756 RESID 34 (I): CB 37.310 37.310 37.085 0.225 RESID 34 (I): H 7.425 7.425 7.511 -0.086 RESID 35 (V): N 128.698 128.698 128.020 0.678 RESID 35 (V): HA 4.346 4.346 4.323 0.023 RESID 35 (V): C 172.386 172.386 174.442 -2.056 RESID 35 (V): CA 57.727 57.727 60.670 -2.943 RESID 35 (V): CB 32.986 32.986 34.048 -1.062 RESID 35 (V): H 9.546 9.546 9.084 0.462 RESID 36 (A): N 129.945 129.945 131.357 -1.412 RESID 36 (A): HA 4.573 4.573 4.772 -0.199 RESID 36 (A): C 174.036 174.036 176.958 -2.922 RESID 36 (A): CA 50.355 50.355 51.916 -1.561 RESID 36 (A): CB 16.239 16.239 19.515 -3.276 RESID 36 (A): H 8.742 8.742 8.453 0.289 RESID 37 (V): N 116.124 116.124 121.019 -4.895 RESID 37 (V): HA 4.558 4.558 4.472 0.086 RESID 37 (V): C 172.240 172.240 174.079 -1.839 RESID 37 (V): CA 57.153 57.153 60.645 -3.492 RESID 37 (V): CB 30.302 30.302 34.994 -4.692 RESID 37 (V): H 8.395 8.395 8.879 -0.484 RESID 38 (G): N 108.362 108.362 110.404 -2.042 RESID 38 (G): C 171.906 171.906 174.475 -2.569 RESID 38 (G): CA 43.561 43.561 45.735 -2.174 RESID 38 (G): H 8.191 8.191 7.905 0.286 RESID 39 (S): N 116.236 116.236 117.153 -0.917 RESID 39 (S): HA 4.274 4.274 4.117 0.157 RESID 39 (S): CA 58.288 58.288 62.158 -3.870 RESID 39 (S): CB 60.047 60.047 63.251 -3.204 RESID 39 (S): H 8.284 8.284 8.814 -0.530 RESID 40 (L): N 122.630 122.630 121.014 1.616 RESID 40 (L): HA 4.074 4.074 4.480 -0.406 RESID 40 (L): C 178.212 178.212 178.024 0.188 RESID 40 (L): CA 56.705 56.705 57.338 -0.633 RESID 40 (L): CB 39.994 39.994 41.935 -1.941 RESID 40 (L): H 8.456 8.456 8.029 0.427 RESID 41 (R): N 121.383 121.383 118.537 2.846 RESID 41 (R): HA 3.951 3.951 4.103 -0.152 RESID 41 (R): C 174.245 174.245 177.847 -3.602 RESID 41 (R): CA 56.250 56.250 58.407 -2.157 RESID 41 (R): CB 26.649 26.649 29.901 -3.252 RESID 41 (R): H 6.917 6.917 7.795 -0.878 RESID 42 (R): N 112.879 112.879 118.739 -5.860 RESID 42 (R): HA 3.627 3.627 4.226 -0.599 RESID 42 (R): C 170.006 170.006 175.499 -5.493 RESID 42 (R): CA 54.777 54.777 56.542 -1.765 RESID 42 (R): CB 27.544 27.544 30.931 -3.387 RESID 42 (R): H 6.954 6.954 7.539 -0.585 RESID 43 (E): N 112.553 112.553 114.725 -2.172 RESID 43 (E): HA 3.642 3.642 3.967 -0.325 RESID 43 (E): C 173.159 173.159 174.436 -1.277 RESID 43 (E): CA 54.323 54.323 56.783 -2.460 RESID 43 (E): CB 23.369 23.369 27.252 -3.883 RESID 43 (E): H 7.721 7.721 7.939 -0.218 RESID 44 (E): N 119.124 119.124 119.898 -0.774 RESID 44 (E): HA 4.121 4.121 4.420 -0.299 RESID 44 (E): C 172.115 172.115 175.875 -3.760 RESID 44 (E): CA 54.889 54.889 55.460 -0.571 RESID 44 (E): CB 26.202 26.202 30.952 -4.750 RESID 44 (E): H 7.264 7.264 7.755 -0.491 RESID 45 (K): N 115.473 115.473 120.751 -5.278 RESID 45 (K): HA 3.839 3.839 4.270 -0.431 RESID 45 (K): C 174.871 174.871 176.922 -2.051 RESID 45 (K): CA 57.154 57.154 57.925 -0.771 RESID 45 (K): CB 30.451 30.451 33.169 -2.718 RESID 45 (K): H 7.949 7.949 8.629 -0.680 RESID 46 (M): N 115.233 115.233 117.711 -2.478 RESID 46 (M): HA 5.105 5.105 4.836 0.269 RESID 46 (M): C 171.363 171.363 174.234 -2.871 RESID 46 (M): CA 49.675 49.675 54.225 -4.550 RESID 46 (M): CB 31.569 31.569 35.004 -3.435 RESID 46 (M): H 7.650 7.650 7.562 0.088 RESID 47 (L): N 120.733 120.733 123.603 -2.870 RESID 47 (L): HA 4.759 4.759 4.773 -0.014 RESID 47 (L): C 171.364 171.364 175.190 -3.826 RESID 47 (L): CA 49.498 49.498 53.486 -3.988 RESID 47 (L): CB 41.335 41.335 46.068 -4.732 RESID 47 (L): H 9.479 9.479 8.885 0.594 RESID 48 (N): N 123.092 123.092 117.867 5.225 RESID 48 (N): HA 4.530 4.530 4.730 -0.200 RESID 48 (N): C 171.112 171.112 173.568 -2.456 RESID 48 (N): CA 53.078 53.078 54.138 -1.060 RESID 48 (N): CB 35.744 35.744 40.581 -4.837 RESID 48 (N): H 10.097 10.097 8.842 1.255 RESID 49 (D): N 119.467 119.467 116.545 2.922 RESID 49 (D): HA 4.250 4.250 5.004 -0.754 RESID 49 (D): CA 48.890 48.890 52.631 -3.741 RESID 49 (D): CB 38.801 38.801 43.704 -4.903 RESID 49 (D): H 7.760 7.760 7.796 -0.036 RESID 50 (V): N 117.395 117.395 121.341 -3.946 RESID 50 (V): HA 4.072 4.072 4.298 -0.226 RESID 50 (V): C 170.089 170.089 174.885 -4.796 RESID 50 (V): CA 59.990 59.990 62.139 -2.150 RESID 50 (V): CB 30.451 30.451 33.386 -2.935 RESID 50 (V): H 7.772 7.772 8.476 -0.704 RESID 51 (D): N 126.344 126.344 128.186 -1.842 RESID 51 (D): HA 5.450 5.450 5.329 0.121 RESID 51 (D): CA 50.585 50.585 53.796 -3.211 RESID 51 (D): CB 40.739 40.739 43.836 -3.097 RESID 51 (D): H 8.604 8.604 8.396 0.208 RESID 52 (L): N 123.955 123.955 121.592 2.363 RESID 52 (L): HA 4.793 4.793 5.190 -0.397 RESID 52 (L): C 170.298 170.298 174.960 -4.662 RESID 52 (L): CA 50.698 50.698 54.584 -3.886 RESID 52 (L): CB 43.572 43.572 46.074 -2.502 RESID 52 (L): H 9.454 9.454 9.067 0.387 RESID 53 (L): N 125.210 125.210 120.090 5.120 RESID 53 (L): HA 4.799 4.799 5.294 -0.495 RESID 53 (L): CA 50.591 50.591 53.501 -2.910 RESID 53 (L): CB 42.901 42.901 43.775 -0.874 RESID 53 (L): H 9.083 9.083 8.873 0.210 RESID 54 (I): N 127.066 127.066 122.145 4.921 RESID 54 (I): HA 4.813 4.813 4.874 -0.061 RESID 54 (I): C 172.261 172.261 175.361 -3.100 RESID 54 (I): CA 56.475 56.475 60.460 -3.985 RESID 54 (I): CB 37.012 37.012 38.476 -1.464 RESID 54 (I): H 9.297 9.297 9.205 0.092 RESID 55 (I): N 127.251 127.251 129.649 -2.398 RESID 55 (I): HA 4.679 4.679 4.595 0.084 RESID 55 (I): C 172.867 172.867 175.007 -2.140 RESID 55 (I): CA 55.457 55.457 60.647 -5.190 RESID 55 (I): CB 32.864 32.864 38.043 -5.179 RESID 55 (I): H 9.243 9.243 9.044 0.199 RESID 56 (V): N 129.261 129.261 127.559 1.702 RESID 56 (V): HA 4.294 4.294 4.453 -0.159 RESID 56 (V): CA 56.583 56.583 58.871 -2.288 RESID 56 (V): CB 30.675 30.675 33.823 -3.148 RESID 56 (V): H 9.175 9.175 8.653 0.522 RESID 57 (P): HA 4.345 4.345 4.380 -0.035 RESID 57 (P): C 173.728 173.728 176.099 -2.371 RESID 57 (P): CA 62.249 62.249 63.721 -1.472 RESID 57 (P): CB 30.015 30.015 32.234 -2.219 RESID 58 (E): N 113.921 113.921 117.456 -3.535 RESID 58 (E): HA 4.729 4.729 4.511 0.218 RESID 58 (E): C 173.180 173.180 175.916 -2.736 RESID 58 (E): CA 51.987 51.987 54.885 -2.898 RESID 58 (E): CB 29.787 29.787 32.401 -2.614 RESID 58 (E): H 6.736 6.736 7.761 -1.025 RESID 59 (K): N 126.244 126.244 125.015 1.229 RESID 59 (K): HA 3.840 3.840 3.913 -0.073 RESID 59 (K): C 176.304 176.304 178.037 -1.733 RESID 59 (K): CA 57.420 57.420 60.236 -2.816 RESID 59 (K): CB 29.558 29.558 32.476 -2.918 RESID 59 (K): H 8.921 8.921 8.812 0.109 RESID 60 (K): N 117.478 117.478 118.328 -0.850 RESID 60 (K): HA 4.180 4.180 3.885 0.295 RESID 60 (K): C 174.224 174.224 177.986 -3.762 RESID 60 (K): CA 55.838 55.838 59.162 -3.324 RESID 60 (K): CB 28.886 28.886 31.714 -2.828 RESID 60 (K): H 8.956 8.956 7.999 0.957 RESID 61 (L): N 115.179 115.179 118.849 -3.670 RESID 61 (L): HA 4.181 4.181 3.478 0.703 RESID 61 (L): C 175.686 175.686 179.196 -3.510 RESID 61 (L): CA 52.429 52.429 56.662 -4.233 RESID 61 (L): CB 39.397 39.397 41.575 -2.179 RESID 61 (L): H 7.313 7.313 7.651 -0.338 RESID 62 (L): N 119.327 119.327 119.538 -0.211 RESID 62 (L): HA 3.760 3.760 3.872 -0.112 RESID 62 (L): CA 56.715 56.715 58.048 -1.333 RESID 62 (L): CB 39.077 39.077 41.847 -2.770 RESID 62 (L): H 7.326 7.326 7.662 -0.336 RESID 63 (K): N 114.038 114.038 116.946 -2.908 RESID 63 (K): HA 3.924 3.924 3.989 -0.065 RESID 63 (K): C 172.679 172.679 178.667 -5.988 RESID 63 (K): CA 55.159 55.159 58.815 -3.655 RESID 63 (K): CB 28.886 28.886 32.257 -3.371 RESID 63 (K): H 8.123 8.123 7.625 0.498 RESID 64 (H): N 114.797 114.797 118.242 -3.445 RESID 64 (H): HA 4.466 4.466 4.277 0.189 RESID 64 (H): C 173.618 173.618 176.764 -3.146 RESID 64 (H): CA 53.573 53.573 57.677 -4.104 RESID 64 (H): CB 30.461 30.461 29.741 0.720 RESID 64 (H): H 7.601 7.601 7.701 -0.100 RESID 65 (V): N 118.174 118.174 114.853 3.321 RESID 65 (V): HA 2.901 2.901 3.107 -0.206 RESID 65 (V): C 173.605 173.605 176.378 -2.773 RESID 65 (V): CA 63.760 63.760 63.746 0.014 RESID 65 (V): CB 28.195 28.195 31.389 -3.194 RESID 65 (V): H 6.850 6.850 6.910 -0.060 RESID 66 (L): N 114.018 114.018 120.501 -6.483 RESID 66 (L): HA 4.141 4.141 4.230 -0.089 RESID 66 (L): C 175.101 175.101 177.480 -2.379 RESID 66 (L): CA 55.851 55.851 57.930 -2.079 RESID 66 (L): CB 34.775 34.775 39.313 -4.538 RESID 66 (L): H 8.703 8.703 7.411 1.292 RESID 67 (P): HA 4.439 4.439 4.291 0.148 RESID 67 (P): C 173.863 173.863 176.727 -2.864 RESID 67 (P): CA 62.646 62.646 65.107 -2.461 RESID 67 (P): CB 28.880 28.880 32.062 -3.182 RESID 68 (N): N 111.480 111.480 114.152 -2.672 RESID 68 (N): HA 5.252 5.252 4.895 0.357 RESID 68 (N): CA 48.600 48.600 52.718 -4.117 RESID 68 (N): CB 38.353 38.353 41.036 -2.683 RESID 68 (N): H 7.011 7.011 8.002 -0.991 RESID 69 (I): N 122.641 122.641 121.924 0.717 RESID 69 (I): HA 4.544 4.544 4.435 0.109 RESID 69 (I): C 171.509 171.509 173.463 -1.954 RESID 69 (I): CA 57.205 57.205 59.979 -2.774 RESID 69 (I): CB 36.580 36.580 41.627 -5.047 RESID 69 (I): H 7.151 7.151 8.565 -1.414 RESID 70 (R): N 126.375 126.375 127.403 -1.028 RESID 70 (R): HA 4.755 4.755 4.622 0.133 RESID 70 (R): C 171.802 171.802 173.549 -1.747 RESID 70 (R): CA 50.857 50.857 53.994 -3.137 RESID 70 (R): CB 30.675 30.675 35.478 -4.803 RESID 70 (R): H 8.945 8.945 9.097 -0.152 RESID 71 (I): N 119.088 119.088 120.740 -1.652 RESID 71 (I): HA 4.634 4.634 4.790 -0.156 RESID 71 (I): C 172.804 172.804 175.764 -2.960 RESID 71 (I): CA 57.418 57.418 59.743 -2.325 RESID 71 (I): CB 36.346 36.346 41.342 -4.995 RESID 71 (I): H 7.580 7.580 8.668 -1.088 RESID 72 (K): N 128.132 128.132 127.735 0.397 RESID 72 (K): HA 4.207 4.207 4.259 -0.052 RESID 72 (K): C 174.871 174.871 177.219 -2.348 RESID 72 (K): CA 54.932 54.932 57.318 -2.386 RESID 72 (K): CB 29.777 29.777 31.773 -1.996 RESID 72 (K): H 8.617 8.617 8.320 0.297 RESID 73 (G): N 113.270 113.270 112.090 1.180 RESID 73 (G): C 171.071 171.071 174.048 -2.977 RESID 73 (G): CA 43.606 43.606 45.540 -1.934 RESID 73 (G): H 8.858 8.858 8.770 0.088 RESID 74 (L): N 119.818 119.818 120.044 -0.226 RESID 74 (L): HA 4.930 4.930 4.743 0.187 RESID 74 (L): C 173.034 173.034 175.608 -2.574 RESID 74 (L): CA 51.310 51.310 54.158 -2.848 RESID 74 (L): CB 42.454 42.454 46.429 -3.975 RESID 74 (L): H 7.421 7.421 7.603 -0.182 RESID 75 (S): N 119.707 119.707 117.697 2.010 RESID 75 (S): HA 4.681 4.681 4.725 -0.044 RESID 75 (S): C 170.361 170.361 173.616 -3.255 RESID 75 (S): CA 55.617 55.617 58.042 -2.425 RESID 75 (S): CB 61.050 61.050 64.188 -3.138 RESID 75 (S): H 8.965 8.965 8.630 0.335 RESID 76 (F): N 118.818 118.818 120.030 -1.212 RESID 76 (F): HA 5.705 5.705 5.845 -0.140 RESID 76 (F): C 170.716 170.716 174.534 -3.818 RESID 76 (F): CA 53.118 53.118 55.549 -2.431 RESID 76 (F): CB 40.217 40.217 42.253 -2.036 RESID 76 (F): H 8.069 8.069 7.947 0.122 RESID 77 (S): N 114.348 114.348 114.545 -0.197 RESID 77 (S): HA 4.735 4.735 4.851 -0.116 RESID 77 (S): CA 53.572 53.572 56.895 -3.323 RESID 77 (S): CB 63.312 63.312 65.054 -1.742 RESID 77 (S): H 8.976 8.976 8.682 0.294 RESID 78 (V): N 124.421 124.421 125.786 -1.365 RESID 78 (V): HA 4.235 4.235 4.264 -0.029 RESID 78 (V): C 173.326 173.326 175.275 -1.949 RESID 78 (V): CA 59.921 59.921 61.881 -1.960 RESID 78 (V): CB 30.004 30.004 32.967 -2.963 RESID 78 (V): H 8.941 8.941 8.598 0.343 RESID 79 (K): N 129.422 129.422 127.836 1.586 RESID 79 (K): HA 4.398 4.398 4.707 -0.309 RESID 79 (K): C 173.702 173.702 174.628 -0.926 RESID 79 (K): CA 54.028 54.028 54.267 -0.239 RESID 79 (K): CB 30.010 30.010 36.368 -6.358 RESID 79 (K): H 9.177 9.177 9.102 0.075 RESID 80 (V): N 116.181 116.181 119.879 -3.698 RESID 80 (V): HA 4.261 4.261 4.352 -0.091 RESID 80 (V): CA 58.560 58.560 60.597 -2.037 RESID 80 (V): CB 32.060 32.060 33.546 -1.486 RESID 80 (V): H 7.542 7.542 8.315 -0.773 RESID 81 (C): N 126.647 126.647 123.384 3.263 RESID 81 (C): HA 4.683 4.683 4.656 0.027 RESID 81 (C): C 169.797 169.797 174.459 -4.662 RESID 81 (C): CA 56.513 56.513 57.559 -1.046 RESID 81 (C): CB 25.931 25.931 30.090 -4.160 RESID 81 (C): H 8.934 8.934 8.905 0.029 RESID 82 (G): N 117.876 117.876 115.932 1.944 RESID 82 (G): C 168.878 168.878 174.684 -5.806 RESID 82 (G): CA 41.560 41.560 46.815 -5.255 RESID 82 (G): H 8.044 8.044 8.677 -0.633 RESID 83 (E): N 116.633 116.633 121.308 -4.675 RESID 83 (E): HA 3.968 3.968 4.399 -0.431 RESID 83 (E): C 175.936 175.936 177.396 -1.460 RESID 83 (E): CA 56.749 56.749 57.410 -0.661 RESID 83 (E): CB 28.196 28.196 30.022 -1.826 RESID 83 (E): H 8.286 8.286 8.739 -0.453 RESID 84 (R): N 113.342 113.342 117.649 -4.307 RESID 84 (R): HA 4.848 4.848 4.548 0.300 RESID 84 (R): C 173.430 173.430 175.572 -2.142 RESID 84 (R): CA 51.314 51.314 55.571 -4.257 RESID 84 (R): CB 29.334 29.334 30.547 -1.213 RESID 84 (R): H 8.366 8.366 8.241 0.125 RESID 85 (K): N 119.067 119.067 119.546 -0.479 RESID 85 (K): HA 5.200 5.200 4.587 0.613 RESID 85 (K): C 172.031 172.031 175.491 -3.460 RESID 85 (K): CA 52.900 52.900 56.363 -3.463 RESID 85 (K): CB 32.729 32.729 34.153 -1.424 RESID 85 (K): H 6.794 6.794 7.898 -1.104 RESID 86 (C): N 127.355 127.355 118.783 8.572 RESID 86 (C): HA 4.926 4.926 4.691 0.235 RESID 86 (C): C 168.043 168.043 172.867 -4.824 RESID 86 (C): CA 53.124 53.124 57.322 -4.198 RESID 86 (C): CB 28.422 28.422 31.301 -2.879 RESID 86 (C): H 9.257 9.257 8.574 0.683 RESID 87 (V): N 125.351 125.351 121.623 3.728 RESID 87 (V): HA 4.705 4.705 4.476 0.229 RESID 87 (V): C 171.864 171.864 173.683 -1.819 RESID 87 (V): CA 59.016 59.016 61.076 -2.060 RESID 87 (V): CB 31.144 31.144 33.933 -2.789 RESID 87 (V): H 8.627 8.627 8.854 -0.227 RESID 88 (L): N 127.342 127.342 126.160 1.182 RESID 88 (L): HA 5.324 5.324 5.113 0.211 RESID 88 (L): C 172.992 172.992 174.810 -1.818 RESID 88 (L): CA 50.172 50.172 53.379 -3.207 RESID 88 (L): CB 42.700 42.700 47.029 -4.329 RESID 88 (L): H 9.566 9.566 9.023 0.543 RESID 89 (F): N 119.585 119.585 120.192 -0.607 RESID 89 (F): HA 5.605 5.605 5.373 0.232 RESID 89 (F): C 174.224 174.224 175.550 -1.326 RESID 89 (F): CA 53.119 53.119 55.951 -2.832 RESID 89 (F): CB 37.031 37.031 42.274 -5.243 RESID 89 (F): H 8.928 8.928 8.360 0.568 RESID 90 (I): N 118.580 118.580 116.706 1.874 RESID 90 (I): HA 5.129 5.129 5.557 -0.428 RESID 90 (I): C 170.904 170.904 174.698 -3.794 RESID 90 (I): CA 56.296 56.296 59.782 -3.486 RESID 90 (I): CB 38.617 38.617 41.619 -3.002 RESID 90 (I): H 9.351 9.351 9.435 -0.084 RESID 91 (E): N 122.976 122.976 124.661 -1.685 RESID 91 (E): HA 5.160 5.160 5.318 -0.158 RESID 91 (E): C 172.867 172.867 175.488 -2.621 RESID 91 (E): CA 52.217 52.217 54.767 -2.550 RESID 91 (E): CB 27.975 27.975 32.124 -4.149 RESID 91 (E): H 8.149 8.149 9.253 -1.104 RESID 92 (W): N 126.743 126.743 122.520 4.223 RESID 92 (W): HA 4.850 4.850 5.186 -0.336 RESID 92 (W): C 172.240 172.240 175.260 -3.020 RESID 92 (W): CA 53.806 53.806 56.701 -2.895 RESID 92 (W): CB 28.662 28.662 31.863 -3.201 RESID 92 (W): H 9.313 9.313 8.670 0.643 RESID 93 (E): N 126.797 126.797 121.331 5.466 RESID 93 (E): HA 3.474 3.474 4.038 -0.564 RESID 93 (E): C 172.908 172.908 175.786 -2.878 RESID 93 (E): CA 54.477 54.477 57.264 -2.787 RESID 93 (E): CB 24.124 24.124 27.998 -3.874 RESID 93 (E): H 8.797 8.797 8.963 -0.166 RESID 94 (K): N 108.122 108.122 112.389 -4.267 RESID 94 (K): HA 3.698 3.698 4.055 -0.357 RESID 94 (K): C 172.637 172.637 175.688 -3.051 RESID 94 (K): CA 55.159 55.159 57.076 -1.917 RESID 94 (K): CB 26.840 26.840 31.010 -4.170 RESID 94 (K): H 8.537 8.537 8.426 0.111 RESID 95 (K): N 120.999 120.999 118.706 2.293 RESID 95 (K): HA 4.560 4.560 4.491 0.069 RESID 95 (K): C 171.572 171.572 174.106 -2.534 RESID 95 (K): CA 51.985 51.985 55.126 -3.141 RESID 95 (K): CB 32.730 32.730 36.109 -3.379 RESID 95 (K): H 7.820 7.820 7.497 0.323 RESID 96 (T): N 115.342 115.342 113.057 2.285 RESID 96 (T): HA 5.254 5.254 5.081 0.173 RESID 96 (T): C 171.518 171.518 173.016 -1.498 RESID 96 (T): CA 58.781 58.781 59.593 -0.812 RESID 96 (T): CB 67.391 67.391 70.917 -3.526 RESID 96 (T): H 7.781 7.781 7.676 0.105 RESID 97 (Y): N 123.430 123.430 122.483 0.947 RESID 97 (Y): HA 4.760 4.760 4.828 -0.068 RESID 97 (Y): C 170.444 170.444 174.604 -4.160 RESID 97 (Y): CA 53.354 53.354 56.524 -3.170 RESID 97 (Y): CB 39.756 39.756 42.172 -2.416 RESID 97 (Y): H 9.020 9.020 9.169 -0.149 RESID 98 (Q): N 122.635 122.635 119.931 2.704 RESID 98 (Q): HA 4.656 4.656 5.074 -0.418 RESID 98 (Q): C 169.901 169.901 174.115 -4.214 RESID 98 (Q): CA 52.894 52.894 55.395 -2.501 RESID 98 (Q): CB 27.974 27.974 31.310 -3.336 RESID 98 (Q): H 8.695 8.695 9.145 -0.450 RESID 99 (L): N 130.510 130.510 126.256 4.254 RESID 99 (L): HA 4.959 4.959 5.270 -0.311 RESID 99 (L): C 169.895 169.895 174.225 -4.330 RESID 99 (L): CA 50.180 50.180 53.343 -3.163 RESID 99 (L): CB 43.146 43.146 45.421 -2.275 RESID 99 (L): H 9.206 9.206 9.234 -0.028 RESID 100 (D): N 129.093 129.093 127.485 1.608 RESID 100 (D): HA 5.105 5.105 4.795 0.310 RESID 100 (D): CA 49.501 49.501 53.718 -4.217 RESID 100 (D): CB 39.994 39.994 43.243 -3.249 RESID 100 (D): H 9.060 9.060 8.622 0.438 RESID 101 (L): N 119.756 119.756 120.184 -0.428 RESID 101 (L): HA 5.192 5.192 5.458 -0.266 RESID 101 (L): C 171.718 171.718 174.123 -2.405 RESID 101 (L): CA 49.501 49.501 52.853 -3.353 RESID 101 (L): CB 42.006 42.006 45.210 -3.204 RESID 101 (L): H 8.536 8.536 7.976 0.560 RESID 102 (F): N 119.803 119.803 119.806 -0.003 RESID 102 (F): HA 5.324 5.324 4.983 0.341 RESID 102 (F): CA 52.215 52.215 55.781 -3.566 RESID 102 (F): CB 39.528 39.528 42.466 -2.938 RESID 102 (F): H 8.733 8.733 8.545 0.188 RESID 103 (T): N 107.681 107.681 116.543 -8.862 RESID 103 (T): HA 5.646 5.646 4.576 1.070 RESID 103 (T): C 172.052 172.052 173.973 -1.921 RESID 103 (T): CA 55.611 55.611 60.569 -4.958 RESID 103 (T): CB 69.217 69.217 68.890 0.327 RESID 103 (T): H 7.940 7.940 8.395 -0.455 RESID 104 (A): N 121.958 121.958 128.421 -6.463 RESID 104 (A): HA 4.573 4.573 4.744 -0.171 RESID 104 (A): C 172.992 172.992 174.971 -1.979 RESID 104 (A): CA 47.683 47.683 50.495 -2.812 RESID 104 (A): CB 20.951 20.951 22.570 -1.619 RESID 104 (A): H 8.651 8.651 9.074 -0.423 RESID 105 (L): N 120.296 120.296 119.272 1.024 RESID 105 (L): HA 4.934 4.934 5.148 -0.214 RESID 105 (L): C 172.031 172.031 178.806 -6.775 RESID 105 (L): CA 50.859 50.859 53.555 -2.696 RESID 105 (L): CB 40.201 40.201 43.986 -3.785 RESID 105 (L): H 8.351 8.351 8.467 -0.116 RESID 106 (A): N 124.152 124.152 123.493 0.659 RESID 106 (A): HA 3.827 3.827 4.037 -0.210 RESID 106 (A): C 178.338 178.338 179.120 -0.782 RESID 106 (A): CA 54.032 54.032 55.162 -1.130 RESID 106 (A): CB 15.507 15.507 18.596 -3.089 RESID 106 (A): H 8.068 8.068 8.437 -0.368 RESID 107 (E): N 115.897 115.897 114.728 1.169 RESID 107 (E): HA 4.261 4.261 4.042 0.219 RESID 107 (E): C 174.892 174.892 176.723 -1.831 RESID 107 (E): CA 56.292 56.292 57.818 -1.526 RESID 107 (E): CB 26.159 26.159 28.846 -2.687 RESID 107 (E): H 9.664 9.664 8.656 1.008 RESID 108 (E): N 115.684 115.684 119.166 -3.482 RESID 108 (E): HA 4.512 4.512 4.295 0.217 RESID 108 (E): CA 52.671 52.671 54.632 -1.961 RESID 108 (E): CB 27.747 27.747 28.232 -0.485 RESID 108 (E): H 7.632 7.632 7.693 -0.061 RESID 109 (K): N 119.324 119.324 121.705 -2.381 RESID 109 (K): HA 3.843 3.843 4.234 -0.391 RESID 109 (K): C 169.839 169.839 176.072 -6.233 RESID 109 (K): CA 60.592 60.592 61.359 -0.767 RESID 109 (K): CB 28.655 28.655 30.714 -2.059 RESID 109 (K): H 7.552 7.552 7.334 0.218 RESID 110 (P): HA 3.925 3.925 4.459 -0.534 RESID 110 (P): C 174.285 174.285 179.258 -4.973 RESID 110 (P): CA 63.998 63.998 65.733 -1.735 RESID 110 (P): CB 27.747 27.747 31.329 -3.582 RESID 111 (Y): N 114.378 114.378 119.027 -4.649 RESID 111 (Y): HA 3.830 3.830 4.199 -0.369 RESID 111 (Y): C 176.584 176.584 177.909 -1.325 RESID 111 (Y): CA 56.745 56.745 60.357 -3.612 RESID 111 (Y): CB 33.638 33.638 37.025 -3.386 RESID 111 (Y): H 6.388 6.388 8.300 -1.912 RESID 112 (A): N 124.190 124.190 121.662 2.528 RESID 112 (A): HA 3.899 3.899 4.113 -0.214 RESID 112 (A): C 176.208 176.208 179.676 -3.468 RESID 112 (A): CA 52.667 52.667 55.420 -2.753 RESID 112 (A): CB 16.420 16.420 18.442 -2.022 RESID 112 (A): H 8.620 8.620 7.905 0.715 RESID 113 (I): N 118.663 118.663 118.828 -0.165 RESID 113 (I): HA 3.326 3.326 3.920 -0.594 RESID 113 (I): C 175.477 175.477 178.223 -2.746 RESID 113 (I): CA 64.221 64.221 63.214 1.007 RESID 113 (I): CB 35.664 35.664 36.676 -1.012 RESID 113 (I): H 8.640 8.640 7.760 0.880 RESID 114 (F): N 121.946 121.946 120.650 1.296 RESID 114 (F): HA 4.550 4.550 4.078 0.472 RESID 114 (F): C 175.372 175.372 177.227 -1.855 RESID 114 (F): CA 59.451 59.451 62.046 -2.595 RESID 114 (F): CB 37.723 37.723 38.665 -0.942 RESID 114 (F): H 7.777 7.777 8.638 -0.861 RESID 115 (H): N 118.270 118.270 118.906 -0.636 RESID 115 (H): HA 3.920 3.920 3.914 0.006 RESID 115 (H): C 174.328 174.328 177.103 -2.775 RESID 115 (H): CA 57.425 57.425 59.507 -2.082 RESID 115 (H): CB 30.010 30.010 30.002 0.008 RESID 115 (H): H 8.276 8.276 8.000 0.276 RESID 116 (F): N 109.884 109.884 114.255 -4.371 RESID 116 (F): HA 4.440 4.440 4.513 -0.073 RESID 116 (F): C 174.850 174.850 176.533 -1.683 RESID 116 (F): CA 57.199 57.199 59.651 -2.452 RESID 116 (F): CB 34.997 34.997 38.391 -3.394 RESID 116 (F): H 8.614 8.614 8.103 0.511 RESID 117 (T): N 116.995 116.995 114.888 2.107 RESID 117 (T): HA 4.309 4.309 4.066 0.243 RESID 117 (T): CA 64.224 64.224 65.971 -1.746 RESID 117 (T): CB 65.341 65.341 69.124 -3.783 RESID 117 (T): H 7.623 7.623 7.871 -0.248 RESID 118 (G): N 106.807 106.807 106.688 0.119 RESID 118 (G): C 167.625 167.625 171.843 -4.218 RESID 118 (G): CA 41.569 41.569 44.817 -3.248 RESID 118 (G): H 6.897 6.897 7.554 -0.657 RESID 119 (P): HA 4.668 4.668 4.651 0.017 RESID 119 (P): C 174.690 174.690 176.190 -1.500 RESID 119 (P): CA 60.373 60.373 62.114 -1.742 RESID 119 (P): CB 32.051 32.051 33.371 -1.320 RESID 120 (V): N 122.263 122.263 124.918 -2.655 RESID 120 (V): HA 3.025 3.025 3.400 -0.375 RESID 120 (V): C 174.670 174.670 177.029 -2.359 RESID 120 (V): CA 64.901 64.901 65.108 -0.207 RESID 120 (V): CB 28.422 28.422 31.779 -3.357 RESID 120 (V): H 9.418 9.418 8.613 0.805 RESID 121 (S): N 113.164 113.164 115.004 -1.840 RESID 121 (S): HA 3.815 3.815 4.076 -0.261 RESID 121 (S): CA 58.791 58.791 61.949 -3.158 RESID 121 (S): CB 58.548 58.548 62.190 -3.642 RESID 121 (S): H 8.380 8.380 8.394 -0.014 RESID 122 (Y): N 124.525 124.525 123.094 1.431 RESID 122 (Y): HA 4.177 4.177 4.102 0.075 RESID 122 (Y): C 173.262 173.262 177.256 -3.994 RESID 122 (Y): CA 56.524 56.524 60.711 -4.187 RESID 122 (Y): CB 36.811 36.811 38.071 -1.260 RESID 122 (Y): H 6.441 6.441 7.567 -1.126 RESID 123 (L): N 117.017 117.017 119.459 -2.442 RESID 123 (L): HA 3.506 3.506 3.556 -0.050 RESID 123 (L): C 176.772 176.772 178.787 -2.015 RESID 123 (L): CA 54.702 54.702 58.005 -3.303 RESID 123 (L): CB 37.952 37.952 41.260 -3.308 RESID 123 (L): H 7.416 7.416 7.140 0.276 RESID 124 (I): N 117.820 117.820 118.748 -0.928 RESID 124 (I): HA 3.502 3.502 3.481 0.021 RESID 124 (I): C 175.957 175.957 178.158 -2.201 RESID 124 (I): CA 62.871 62.871 65.067 -2.196 RESID 124 (I): CB 35.225 35.225 37.381 -2.156 RESID 124 (I): H 8.440 8.440 8.022 0.418 RESID 125 (R): N 120.740 120.740 119.794 0.946 RESID 125 (R): HA 4.103 4.103 3.962 0.141 RESID 125 (R): C 176.813 176.813 178.534 -1.721 RESID 125 (R): CA 56.973 56.973 58.746 -1.773 RESID 125 (R): CB 27.288 27.288 29.557 -2.269 RESID 125 (R): H 7.086 7.086 7.580 -0.494 RESID 126 (I): N 122.126 122.126 119.921 2.205 RESID 126 (I): HA 3.413 3.413 3.269 0.144 RESID 126 (I): C 171.718 171.718 177.467 -5.749 RESID 126 (I): CA 59.917 59.917 63.877 -3.960 RESID 126 (I): CB 33.627 33.627 37.291 -3.664 RESID 126 (I): H 7.811 7.811 7.711 0.100 RESID 127 (R): N 119.063 119.063 121.043 -1.980 RESID 127 (R): HA 3.913 3.913 3.954 -0.041 RESID 127 (R): C 177.001 177.001 178.365 -1.364 RESID 127 (R): CA 57.659 57.659 59.036 -1.377 RESID 127 (R): CB 27.521 27.521 29.443 -1.922 RESID 127 (R): H 8.807 8.807 8.217 0.590 RESID 128 (A): N 122.268 122.268 120.879 1.389 RESID 128 (A): HA 4.182 4.182 4.168 0.014 RESID 128 (A): C 177.502 177.502 179.528 -2.026 RESID 128 (A): CA 52.443 52.443 54.766 -2.323 RESID 128 (A): CB 15.059 15.059 18.066 -3.007 RESID 128 (A): H 7.987 7.987 7.894 0.093 RESID 129 (A): N 121.273 121.273 122.037 -0.764 RESID 129 (A): HA 4.265 4.265 4.093 0.172 RESID 129 (A): C 178.735 178.735 179.901 -1.166 RESID 129 (A): CA 52.226 52.226 55.089 -2.863 RESID 129 (A): CB 15.512 15.512 18.450 -2.938 RESID 129 (A): H 7.528 7.528 7.778 -0.250 RESID 130 (L): N 118.557 118.557 118.255 0.302 RESID 130 (L): HA 4.205 4.205 3.992 0.213 RESID 130 (L): C 177.106 177.106 179.490 -2.384 RESID 130 (L): CA 54.709 54.709 58.096 -3.387 RESID 130 (L): CB 38.618 38.618 41.599 -2.981 RESID 130 (L): H 8.388 8.388 8.608 -0.220 RESID 131 (K): N 121.673 121.673 120.297 1.376 RESID 131 (K): HA 4.271 4.271 4.184 0.087 RESID 131 (K): C 177.440 177.440 179.242 -1.802 RESID 131 (K): CA 56.753 56.753 58.994 -2.241 RESID 131 (K): CB 29.557 29.557 31.952 -2.395 RESID 131 (K): H 8.325 8.325 7.954 0.371 RESID 132 (K): N 117.933 117.933 118.372 -0.439 RESID 132 (K): HA 4.158 4.158 4.170 -0.012 RESID 132 (K): C 174.642 174.642 178.027 -3.385 RESID 132 (K): CA 56.065 56.065 58.388 -2.323 RESID 132 (K): CB 29.557 29.557 32.202 -2.645 RESID 132 (K): H 7.342 7.342 7.799 -0.457 RESID 133 (K): N 116.405 116.405 115.109 1.296 RESID 133 (K): HA 4.417 4.417 4.352 0.065 RESID 133 (K): C 171.781 171.781 176.241 -4.460 RESID 133 (K): CA 52.443 52.443 55.864 -3.421 RESID 133 (K): CB 30.465 30.465 32.120 -1.655 RESID 133 (K): H 7.373 7.373 7.571 -0.198 RESID 134 (N): N 112.355 112.355 115.514 -3.159 RESID 134 (N): HA 4.339 4.339 4.341 -0.002 RESID 134 (N): C 171.133 171.133 173.225 -2.092 RESID 134 (N): CA 51.993 51.993 54.043 -2.050 RESID 134 (N): CB 34.091 34.091 36.972 -2.881 RESID 134 (N): H 7.969 7.969 7.652 0.317 RESID 135 (Y): N 114.995 114.995 118.321 -3.326 RESID 135 (Y): HA 5.705 5.705 5.097 0.608 RESID 135 (Y): C 173.556 173.556 174.016 -0.460 RESID 135 (Y): CA 53.351 53.351 57.312 -3.961 RESID 135 (Y): CB 39.756 39.756 43.483 -3.727 RESID 135 (Y): H 7.748 7.748 8.685 -0.937 RESID 136 (K): N 121.899 121.899 121.779 0.120 RESID 136 (K): HA 4.636 4.636 4.782 -0.146 RESID 136 (K): C 170.632 170.632 174.169 -3.537 RESID 136 (K): CA 52.452 52.452 54.787 -2.335 RESID 136 (K): CB 33.182 33.182 36.625 -3.443 RESID 136 (K): H 9.319 9.319 8.820 0.499 RESID 137 (L): N 126.698 126.698 127.064 -0.366 RESID 137 (L): HA 5.372 5.372 4.728 0.644 RESID 137 (L): C 172.679 172.679 175.558 -2.879 RESID 137 (L): CA 50.631 50.631 54.446 -3.815 RESID 137 (L): CB 44.069 44.069 43.895 0.174 RESID 137 (L): H 8.856 8.856 8.686 0.170 RESID 138 (N): N 125.299 125.299 121.718 3.581 RESID 138 (N): HA 4.750 4.750 5.031 -0.281 RESID 138 (N): C 172.198 172.198 174.332 -2.134 RESID 138 (N): CA 49.727 49.727 52.481 -2.754 RESID 138 (N): CB 35.446 35.446 42.398 -6.952 RESID 138 (N): H 8.856 8.856 8.573 0.283 RESID 139 (Q): N 116.462 116.462 118.750 -2.288 RESID 139 (Q): HA 3.538 3.538 4.184 -0.646 RESID 139 (Q): C 171.363 171.363 174.529 -3.166 RESID 139 (Q): CA 54.480 54.480 57.352 -2.872 RESID 139 (Q): CB 23.668 23.668 28.441 -4.773 RESID 139 (Q): H 9.317 9.317 8.839 0.478 RESID 140 (Y): N 120.138 120.138 112.534 7.604 RESID 140 (Y): HA 4.507 4.507 4.776 -0.269 RESID 140 (Y): CA 54.480 54.480 57.316 -2.836 RESID 140 (Y): CB 35.452 35.452 39.824 -4.372 RESID 140 (Y): H 8.590 8.590 7.549 1.041 RESID 141 (G): N 105.529 105.529 105.317 0.212 RESID 141 (G): C 165.370 165.370 171.994 -6.624 RESID 141 (G): CA 41.566 41.566 45.483 -3.917 RESID 141 (G): H 7.236 7.236 7.740 -0.504 RESID 142 (L): N 119.237 119.237 119.628 -0.391 RESID 142 (L): HA 4.947 4.947 5.257 -0.310 RESID 142 (L): C 169.860 169.860 175.395 -5.535 RESID 142 (L): CA 50.180 50.180 53.645 -3.465 RESID 142 (L): CB 42.700 42.700 45.708 -3.008 RESID 142 (L): H 7.516 7.516 8.719 -1.203 RESID 143 (F): N 122.506 122.506 121.180 1.326 RESID 143 (F): HA 5.096 5.096 5.184 -0.088 RESID 143 (F): C 172.470 172.470 174.631 -2.161 RESID 143 (F): CA 53.571 53.571 56.737 -3.167 RESID 143 (F): CB 40.430 40.430 41.315 -0.884 RESID 143 (F): H 9.403 9.403 9.537 -0.134 RESID 144 (K): N 122.899 122.899 125.677 -2.778 RESID 144 (K): HA 4.683 4.683 3.815 0.868 RESID 144 (K): C 174.224 174.224 177.251 -3.027 RESID 144 (K): CA 52.670 52.670 55.552 -2.882 RESID 144 (K): CB 31.598 31.598 31.654 -0.056 RESID 144 (K): H 8.931 8.931 8.821 0.110 RESID 145 (N): N 126.562 126.562 124.906 1.656 RESID 145 (N): HA 4.250 4.250 4.306 -0.056 RESID 145 (N): CA 53.223 53.223 56.635 -3.412 RESID 145 (N): CB 34.577 34.577 37.605 -3.028 RESID 145 (N): H 9.225 9.225 8.921 0.304 RESID 146 (Q): N 112.109 112.109 114.070 -1.961 RESID 146 (Q): HA 3.990 3.990 4.527 -0.537 RESID 146 (Q): CA 54.316 54.316 55.985 -1.669 RESID 146 (Q): CB 25.019 25.019 31.265 -6.246 RESID 146 (Q): H 8.869 8.869 8.394 0.475 RESID 147 (T): N 116.974 116.974 119.867 -2.893 RESID 147 (T): HA 4.560 4.560 4.609 -0.049 RESID 147 (T): C 170.444 170.444 173.292 -2.848 RESID 147 (T): CA 59.235 59.235 62.436 -3.201 RESID 147 (T): CB 68.081 68.081 70.187 -2.106 RESID 147 (T): H 8.018 8.018 8.258 -0.240 RESID 148 (L): N 130.060 130.060 129.800 0.260 RESID 148 (L): HA 3.652 3.652 4.400 -0.748 RESID 148 (L): C 173.952 173.952 175.666 -1.714 RESID 148 (L): CA 53.120 53.120 54.728 -1.608 RESID 148 (L): CB 39.982 39.982 42.894 -2.912 RESID 148 (L): H 8.717 8.717 8.752 -0.035 RESID 149 (V): N 130.244 130.244 127.487 2.757 RESID 149 (V): HA 4.222 4.222 4.521 -0.299 RESID 149 (V): C 172.094 172.094 173.704 -1.610 RESID 149 (V): CA 56.970 56.970 58.842 -1.872 RESID 149 (V): CB 29.780 29.780 35.163 -5.383 RESID 149 (V): H 9.015 9.015 8.997 0.018 RESID 150 (P): HA 4.534 4.534 4.427 0.107 RESID 150 (P): C 173.323 173.323 176.066 -2.743 RESID 150 (P): CA 59.697 59.697 62.377 -2.679 RESID 150 (P): CB 27.064 27.064 32.120 -5.056 RESID 151 (L): N 123.695 123.695 119.124 4.571 RESID 151 (L): HA 4.395 4.395 4.400 -0.005 RESID 151 (L): C 174.892 174.892 176.705 -1.813 RESID 151 (L): CA 51.545 51.545 55.061 -3.516 RESID 151 (L): CB 42.476 42.476 42.427 0.049 RESID 151 (L): H 7.941 7.941 8.143 -0.202 RESID 152 (K): N 126.881 126.881 121.838 5.043 RESID 152 (K): HA 4.505 4.505 4.463 0.043 RESID 152 (K): C 172.261 172.261 175.338 -3.077 RESID 152 (K): CA 52.335 52.335 55.992 -3.657 RESID 152 (K): CB 27.594 27.594 32.027 -4.433 RESID 152 (K): H 9.306 9.306 8.458 0.848 RESID 153 (I): N 114.198 114.198 116.564 -2.366 RESID 153 (I): HA 4.584 4.584 4.378 0.205 RESID 153 (I): C 173.075 173.075 173.802 -0.727 RESID 153 (I): CA 56.304 56.304 59.148 -2.844 RESID 153 (I): CB 39.979 39.979 40.794 -0.815 RESID 153 (I): H 7.154 7.154 7.607 -0.453 RESID 154 (T): N 111.055 111.055 113.910 -2.855 RESID 154 (T): HA 4.539 4.539 4.593 -0.054 RESID 154 (T): CA 59.704 59.704 61.966 -2.262 RESID 154 (T): CB 68.529 68.529 70.023 -1.494 RESID 154 (T): H 9.370 9.370 8.339 1.031 RESID 155 (T): N 111.163 111.163 116.283 -5.120 RESID 155 (T): HA 4.899 4.899 4.634 0.265 RESID 155 (T): C 172.081 172.081 175.037 -2.956 RESID 155 (T): CA 56.519 56.519 60.172 -3.653 RESID 155 (T): CB 70.667 70.667 71.324 -0.657 RESID 155 (T): H 7.692 7.692 7.581 0.111 RESID 156 (E): N 123.371 123.371 124.146 -0.775 RESID 156 (E): HA 3.758 3.758 3.897 -0.139 RESID 156 (E): CA 56.758 56.758 60.962 -4.204 RESID 156 (E): CB 26.873 26.873 28.821 -1.948 RESID 156 (E): H 9.411 9.411 9.005 0.406 RESID 157 (K): N 119.344 119.344 119.324 0.020 RESID 157 (K): HA 3.791 3.791 3.860 -0.069 RESID 157 (K): C 175.957 175.957 179.135 -3.178 RESID 157 (K): CA 57.879 57.879 58.986 -1.107 RESID 157 (K): CB 29.768 29.768 31.646 -1.878 RESID 157 (K): H 8.238 8.238 8.152 0.086 RESID 158 (E): N 117.820 117.820 119.292 -1.472 RESID 158 (E): HA 3.849 3.849 4.124 -0.275 RESID 158 (E): C 176.131 176.131 178.889 -2.758 RESID 158 (E): CA 56.296 56.296 58.912 -2.616 RESID 158 (E): CB 27.519 27.519 28.867 -1.348 RESID 158 (E): H 7.581 7.581 8.189 -0.608 RESID 159 (L): N 120.044 120.044 121.397 -1.353 RESID 159 (L): HA 3.637 3.637 4.028 -0.391 RESID 159 (L): C 173.681 173.681 178.498 -4.817 RESID 159 (L): CA 55.843 55.843 58.346 -2.503 RESID 159 (L): CB 38.381 38.381 41.788 -3.408 RESID 159 (L): H 7.576 7.576 8.089 -0.513 RESID 160 (I): N 117.708 117.708 116.469 1.239 RESID 160 (I): HA 3.182 3.182 3.557 -0.375 RESID 160 (I): C 174.328 174.328 177.837 -3.509 RESID 160 (I): CA 62.868 62.868 65.287 -2.419 RESID 160 (I): CB 35.893 35.893 37.243 -1.350 RESID 160 (I): H 7.823 7.823 8.438 -0.615 RESID 161 (K): N 117.822 117.822 120.575 -2.753 RESID 161 (K): HA 4.214 4.214 4.010 0.204 RESID 161 (K): C 178.212 178.212 179.087 -0.875 RESID 161 (K): CA 56.516 56.516 59.514 -2.998 RESID 161 (K): CB 29.333 29.333 32.286 -2.953 RESID 161 (K): H 7.435 7.435 8.248 -0.813 RESID 162 (E): N 121.391 121.391 119.743 1.648 RESID 162 (E): HA 3.960 3.960 4.026 -0.066 RESID 162 (E): C 175.978 175.978 178.041 -2.063 RESID 162 (E): CA 55.832 55.832 58.678 -2.846 RESID 162 (E): CB 26.156 26.156 29.373 -3.217 RESID 162 (E): H 8.255 8.255 7.880 0.375 RESID 163 (L): N 116.062 116.062 116.325 -0.263 RESID 163 (L): HA 3.949 3.949 3.973 -0.024 RESID 163 (L): CA 52.671 52.671 55.683 -3.012 RESID 163 (L): CB 39.530 39.530 42.625 -3.095 RESID 163 (L): H 7.833 7.833 8.055 -0.222 RESID 164 (G): N 104.226 104.226 104.712 -0.486 RESID 164 (G): C 171.697 171.697 173.879 -2.182 RESID 164 (G): CA 42.242 42.242 44.531 -2.289 RESID 164 (G): H 7.620 7.620 7.667 -0.047 RESID 165 (F): N 118.516 118.516 119.263 -0.747 RESID 165 (F): HA 4.862 4.862 5.039 -0.177 RESID 165 (F): C 171.843 171.843 174.510 -2.667 RESID 165 (F): CA 53.361 53.361 56.047 -2.686 RESID 165 (F): CB 38.621 38.621 42.306 -3.686 RESID 165 (F): H 7.333 7.333 8.170 -0.837 RESID 166 (T): N 116.657 116.657 112.237 4.420 RESID 166 (T): HA 4.138 4.138 4.553 -0.415 RESID 166 (T): C 171.739 171.739 173.956 -2.217 RESID 166 (T): CA 60.154 60.154 60.826 -0.672 RESID 166 (T): CB 67.148 67.148 70.626 -3.478 RESID 166 (T): H 8.514 8.514 8.725 -0.211 RESID 167 (Y): N 127.611 127.611 125.253 2.358 RESID 167 (Y): HA 4.040 4.040 4.686 -0.646 RESID 167 (Y): CA 58.110 58.110 58.456 -0.346 RESID 167 (Y): CB 35.312 35.312 38.815 -3.503 RESID 167 (Y): H 8.995 8.995 8.686 0.309 RESID 168 (R): N 126.847 126.847 125.476 1.371 RESID 168 (R): HA 4.472 4.472 4.468 0.004 RESID 168 (R): C 172.971 172.971 174.464 -1.493 RESID 168 (R): CA 49.948 49.948 53.763 -3.815 RESID 168 (R): CB 30.236 30.236 32.076 -1.840 RESID 168 (R): H 7.205 7.205 8.356 -1.151 RESID 169 (I): N 120.147 120.147 117.564 2.583 RESID 169 (I): HA 4.126 4.126 4.391 -0.265 RESID 169 (I): C 172.031 172.031 175.566 -3.535 RESID 169 (I): CA 58.334 58.334 57.106 1.228 RESID 169 (I): CB 32.957 32.957 39.836 -6.879 RESID 169 (I): H 8.351 8.351 7.925 0.426 RESID 170 (P): HA 3.361 3.361 4.166 -0.805 RESID 170 (P): C 174.623 174.623 178.584 -3.961 RESID 170 (P): CA 64.454 64.454 64.605 -0.151 RESID 170 (P): CB 29.329 29.329 31.919 -2.591 RESID 171 (K): N 113.088 113.088 119.215 -6.127 RESID 171 (K): HA 4.295 4.295 4.029 0.266 RESID 171 (K): C 173.347 173.347 177.465 -4.118 RESID 171 (K): CA 55.167 55.167 59.648 -4.481 RESID 171 (K): CB 30.010 30.010 31.762 -1.752 RESID 171 (K): H 8.334 8.334 8.358 -0.024 RESID 172 (K): N 116.602 116.602 116.799 -0.197 RESID 172 (K): HA 4.320 4.320 4.303 0.017 RESID 172 (K): C 172.867 172.867 175.408 -2.541 RESID 172 (K): CA 51.763 51.763 54.342 -2.579 RESID 172 (K): CB 30.010 30.010 32.657 -2.647 RESID 172 (K): H 7.806 7.806 7.369 0.437 RESID 173 (R): N 121.494 121.494 118.015 3.479 RESID 173 (R): HA 3.404 3.404 3.813 -0.409 RESID 173 (R): C 170.089 170.089 175.246 -5.157 RESID 173 (R): CA 54.713 54.713 56.421 -1.708 RESID 173 (R): CB 26.837 26.837 28.193 -1.356 RESID 173 (R): H 6.852 6.852 7.547 -0.695 N HA C CA CB H RESID 3 (T): 2.135 0.229 -2.419 -1.008 -2.841 0.368 RESID 4 (L): -1.416 -0.117 -3.018 -2.276 -4.413 -0.894 RESID 5 (I): 0.406 0.029 -2.193 -3.160 -2.169 -0.155 RESID 6 (Q): 0.550 -0.075 -2.534 -3.046 -1.715 -0.167 RESID 7 (G): -1.327 ----- -4.137 -2.614 ----- -0.193 RESID 8 (K): -1.818 -0.338 -1.786 -1.133 -2.494 0.427 RESID 9 (K): 0.359 -0.071 -1.977 -2.699 -2.788 0.091 RESID 10 (I): 4.020 -0.937 -2.594 -2.436 -3.501 -0.477 RESID 11 (V): -2.114 -0.272 -3.413 -1.821 -2.841 -0.488 RESID 12 (N): -1.544 0.024 ----- -2.822 -2.740 -0.224 RESID 13 (H): 0.174 -0.066 -2.842 -3.125 -0.701 -0.086 RESID 14 (L): -3.383 -0.179 -2.904 -3.626 -2.379 -0.343 RESID 15 (R): -2.533 -0.344 -4.633 -1.020 -2.521 -0.554 RESID 16 (S): -5.979 0.492 -1.725 -6.262 -1.656 -0.774 RESID 17 (R): 3.955 0.006 0.478 -1.201 -1.151 0.307 RESID 18 (L): 0.924 0.498 -1.768 -2.568 -1.732 1.275 RESID 19 (A): -0.081 0.025 -4.170 -2.954 -1.067 0.047 RESID 20 (F): -5.448 0.392 -3.684 -1.956 -2.470 -0.148 RESID 21 (E): 1.671 -0.244 -2.624 -2.396 -3.886 -0.937 RESID 22 (Y): 0.791 -0.101 -3.047 -3.487 -3.155 -0.300 RESID 23 (N): 1.258 -0.091 -2.441 -3.046 -3.332 -0.152 RESID 24 (G): 0.215 ----- -3.057 -2.343 ----- 0.391 RESID 25 (Q): -0.888 -0.002 -4.068 -3.271 -1.046 -0.399 RESID 26 (L): -0.844 -0.220 -3.413 -2.798 -3.580 -0.171 RESID 27 (I): 5.036 -0.330 -1.872 -1.617 -3.583 -0.100 RESID 28 (K): -1.701 -0.352 -2.015 -1.803 -2.698 -0.246 RESID 29 (I): 5.171 -0.361 -1.468 -1.946 -4.337 -0.635 RESID 30 (L): 8.726 -1.113 ----- -0.461 -4.608 0.967 RESID 31 (S): 3.426 -0.145 ----- -1.967 -2.865 -0.135 RESID 32 (K): -4.032 0.080 -3.680 -2.997 -3.769 0.027 RESID 33 (N): 4.021 -0.023 -0.809 -4.205 -5.104 0.090 RESID 34 (I): -0.435 -0.041 -2.243 -0.756 0.225 -0.086 RESID 35 (V): 0.678 0.023 -2.056 -2.943 -1.062 0.462 RESID 36 (A): -1.412 -0.199 -2.922 -1.561 -3.276 0.289 RESID 37 (V): -4.895 0.086 -1.839 -3.492 -4.692 -0.484 RESID 38 (G): -2.042 ----- -2.569 -2.174 ----- 0.286 RESID 39 (S): -0.917 0.157 ----- -3.870 -3.204 -0.530 RESID 40 (L): 1.616 -0.406 0.188 -0.633 -1.941 0.427 RESID 41 (R): 2.846 -0.152 -3.602 -2.157 -3.252 -0.878 RESID 42 (R): -5.860 -0.599 -5.493 -1.765 -3.387 -0.585 RESID 43 (E): -2.172 -0.325 -1.277 -2.460 -3.883 -0.218 RESID 44 (E): -0.774 -0.299 -3.760 -0.571 -4.750 -0.491 RESID 45 (K): -5.278 -0.431 -2.051 -0.771 -2.718 -0.680 RESID 46 (M): -2.478 0.269 -2.871 -4.550 -3.435 0.088 RESID 47 (L): -2.870 -0.014 -3.826 -3.988 -4.732 0.594 RESID 48 (N): 5.225 -0.200 -2.456 -1.060 -4.837 1.255 RESID 49 (D): 2.922 -0.754 ----- -3.741 -4.903 -0.036 RESID 50 (V): -3.946 -0.226 -4.796 -2.150 -2.935 -0.704 RESID 51 (D): -1.842 0.121 ----- -3.211 -3.097 0.208 RESID 52 (L): 2.363 -0.397 -4.662 -3.886 -2.502 0.387 RESID 53 (L): 5.120 -0.495 ----- -2.910 -0.874 0.210 RESID 54 (I): 4.921 -0.061 -3.100 -3.985 -1.464 0.092 RESID 55 (I): -2.398 0.084 -2.140 -5.190 -5.179 0.199 RESID 56 (V): 1.702 -0.159 ----- -2.288 -3.148 0.522 RESID 57 (P): ----- -0.035 -2.371 -1.472 -2.219 ----- RESID 58 (E): -3.535 0.218 -2.736 -2.898 -2.614 -1.025 RESID 59 (K): 1.229 -0.073 -1.733 -2.816 -2.918 0.109 RESID 60 (K): -0.850 0.295 -3.762 -3.324 -2.828 0.957 RESID 61 (L): -3.670 0.703 -3.510 -4.233 -2.179 -0.338 RESID 62 (L): -0.211 -0.112 ----- -1.333 -2.770 -0.336 RESID 63 (K): -2.908 -0.065 -5.988 -3.655 -3.371 0.498 RESID 64 (H): -3.445 0.189 -3.146 -4.104 0.720 -0.100 RESID 65 (V): 3.321 -0.206 -2.773 0.014 -3.194 -0.060 RESID 66 (L): -6.483 -0.089 -2.379 -2.079 -4.538 1.292 RESID 67 (P): ----- 0.148 -2.864 -2.461 -3.182 ----- RESID 68 (N): -2.672 0.357 ----- -4.117 -2.683 -0.991 RESID 69 (I): 0.717 0.109 -1.954 -2.774 -5.047 -1.414 RESID 70 (R): -1.028 0.133 -1.747 -3.137 -4.803 -0.152 RESID 71 (I): -1.652 -0.156 -2.960 -2.325 -4.995 -1.088 RESID 72 (K): 0.397 -0.052 -2.348 -2.386 -1.996 0.297 RESID 73 (G): 1.180 ----- -2.977 -1.934 ----- 0.088 RESID 74 (L): -0.226 0.187 -2.574 -2.848 -3.975 -0.182 RESID 75 (S): 2.010 -0.044 -3.255 -2.425 -3.138 0.335 RESID 76 (F): -1.212 -0.140 -3.818 -2.431 -2.036 0.122 RESID 77 (S): -0.197 -0.116 ----- -3.323 -1.742 0.294 RESID 78 (V): -1.365 -0.029 -1.949 -1.960 -2.963 0.343 RESID 79 (K): 1.586 -0.309 -0.926 -0.239 -6.358 0.075 RESID 80 (V): -3.698 -0.091 ----- -2.037 -1.486 -0.773 RESID 81 (C): 3.263 0.027 -4.662 -1.046 -4.160 0.029 RESID 82 (G): 1.944 ----- -5.806 -5.255 ----- -0.633 RESID 83 (E): -4.675 -0.431 -1.460 -0.661 -1.826 -0.453 RESID 84 (R): -4.307 0.300 -2.142 -4.257 -1.213 0.125 RESID 85 (K): -0.479 0.613 -3.460 -3.463 -1.424 -1.104 RESID 86 (C): 8.572 0.235 -4.824 -4.198 -2.879 0.683 RESID 87 (V): 3.728 0.229 -1.819 -2.060 -2.789 -0.227 RESID 88 (L): 1.182 0.211 -1.818 -3.207 -4.329 0.543 RESID 89 (F): -0.607 0.232 -1.326 -2.832 -5.243 0.568 RESID 90 (I): 1.874 -0.428 -3.794 -3.486 -3.002 -0.084 RESID 91 (E): -1.685 -0.158 -2.621 -2.550 -4.149 -1.104 RESID 92 (W): 4.223 -0.336 -3.020 -2.895 -3.201 0.643 RESID 93 (E): 5.466 -0.564 -2.878 -2.787 -3.874 -0.166 RESID 94 (K): -4.267 -0.357 -3.051 -1.917 -4.170 0.111 RESID 95 (K): 2.293 0.069 -2.534 -3.141 -3.379 0.323 RESID 96 (T): 2.285 0.173 -1.498 -0.812 -3.526 0.105 RESID 97 (Y): 0.947 -0.068 -4.160 -3.170 -2.416 -0.149 RESID 98 (Q): 2.704 -0.418 -4.214 -2.501 -3.336 -0.450 RESID 99 (L): 4.254 -0.311 -4.330 -3.163 -2.275 -0.028 RESID 100 (D): 1.608 0.310 ----- -4.217 -3.249 0.438 RESID 101 (L): -0.428 -0.266 -2.405 -3.353 -3.204 0.560 RESID 102 (F): -0.003 0.341 ----- -3.566 -2.938 0.188 RESID 103 (T): -8.862 1.070 -1.921 -4.958 0.327 -0.455 RESID 104 (A): -6.463 -0.171 -1.979 -2.812 -1.619 -0.423 RESID 105 (L): 1.024 -0.214 -6.775 -2.696 -3.785 -0.116 RESID 106 (A): 0.659 -0.210 -0.782 -1.130 -3.089 -0.368 RESID 107 (E): 1.169 0.219 -1.831 -1.526 -2.687 1.008 RESID 108 (E): -3.482 0.217 ----- -1.961 -0.485 -0.061 RESID 109 (K): -2.381 -0.391 -6.233 -0.767 -2.059 0.218 RESID 110 (P): ----- -0.534 -4.973 -1.735 -3.582 ----- RESID 111 (Y): -4.649 -0.369 -1.325 -3.612 -3.386 -1.912 RESID 112 (A): 2.528 -0.214 -3.468 -2.753 -2.022 0.715 RESID 113 (I): -0.165 -0.594 -2.746 1.007 -1.012 0.880 RESID 114 (F): 1.296 0.472 -1.855 -2.595 -0.942 -0.861 RESID 115 (H): -0.636 0.006 -2.775 -2.082 0.008 0.276 RESID 116 (F): -4.371 -0.073 -1.683 -2.452 -3.394 0.511 RESID 117 (T): 2.107 0.243 ----- -1.746 -3.783 -0.248 RESID 118 (G): 0.119 ----- -4.218 -3.248 ----- -0.657 RESID 119 (P): ----- 0.017 -1.500 -1.742 -1.320 ----- RESID 120 (V): -2.655 -0.375 -2.359 -0.207 -3.357 0.805 RESID 121 (S): -1.840 -0.261 ----- -3.158 -3.642 -0.014 RESID 122 (Y): 1.431 0.075 -3.994 -4.187 -1.260 -1.126 RESID 123 (L): -2.442 -0.050 -2.015 -3.303 -3.308 0.276 RESID 124 (I): -0.928 0.021 -2.201 -2.196 -2.156 0.418 RESID 125 (R): 0.946 0.141 -1.721 -1.773 -2.269 -0.494 RESID 126 (I): 2.205 0.144 -5.749 -3.960 -3.664 0.100 RESID 127 (R): -1.980 -0.041 -1.364 -1.377 -1.922 0.590 RESID 128 (A): 1.389 0.014 -2.026 -2.323 -3.007 0.093 RESID 129 (A): -0.764 0.172 -1.166 -2.863 -2.938 -0.250 RESID 130 (L): 0.302 0.213 -2.384 -3.387 -2.981 -0.220 RESID 131 (K): 1.376 0.087 -1.802 -2.241 -2.395 0.371 RESID 132 (K): -0.439 -0.012 -3.385 -2.323 -2.645 -0.457 RESID 133 (K): 1.296 0.065 -4.460 -3.421 -1.655 -0.198 RESID 134 (N): -3.159 -0.002 -2.092 -2.050 -2.881 0.317 RESID 135 (Y): -3.326 0.608 -0.460 -3.961 -3.727 -0.937 RESID 136 (K): 0.120 -0.146 -3.537 -2.335 -3.443 0.499 RESID 137 (L): -0.366 0.644 -2.879 -3.815 0.174 0.170 RESID 138 (N): 3.581 -0.281 -2.134 -2.754 -6.952 0.283 RESID 139 (Q): -2.288 -0.646 -3.166 -2.872 -4.773 0.478 RESID 140 (Y): 7.604 -0.269 ----- -2.836 -4.372 1.041 RESID 141 (G): 0.212 ----- -6.624 -3.917 ----- -0.504 RESID 142 (L): -0.391 -0.310 -5.535 -3.465 -3.008 -1.203 RESID 143 (F): 1.326 -0.088 -2.161 -3.167 -0.884 -0.134 RESID 144 (K): -2.778 0.868 -3.027 -2.882 -0.056 0.110 RESID 145 (N): 1.656 -0.056 ----- -3.412 -3.028 0.304 RESID 146 (Q): -1.961 -0.537 ----- -1.669 -6.246 0.475 RESID 147 (T): -2.893 -0.049 -2.848 -3.201 -2.106 -0.240 RESID 148 (L): 0.260 -0.748 -1.714 -1.608 -2.912 -0.035 RESID 149 (V): 2.757 -0.299 -1.610 -1.872 -5.383 0.018 RESID 150 (P): ----- 0.107 -2.743 -2.679 -5.056 ----- RESID 151 (L): 4.571 -0.005 -1.813 -3.516 0.049 -0.202 RESID 152 (K): 5.043 0.043 -3.077 -3.657 -4.433 0.848 RESID 153 (I): -2.366 0.205 -0.727 -2.844 -0.815 -0.453 RESID 154 (T): -2.855 -0.054 ----- -2.262 -1.494 1.031 RESID 155 (T): -5.120 0.265 -2.956 -3.653 -0.657 0.111 RESID 156 (E): -0.775 -0.139 ----- -4.204 -1.948 0.406 RESID 157 (K): 0.020 -0.069 -3.178 -1.107 -1.878 0.086 RESID 158 (E): -1.472 -0.275 -2.758 -2.616 -1.348 -0.608 RESID 159 (L): -1.353 -0.391 -4.817 -2.503 -3.408 -0.513 RESID 160 (I): 1.239 -0.375 -3.509 -2.419 -1.350 -0.615 RESID 161 (K): -2.753 0.204 -0.875 -2.998 -2.953 -0.813 RESID 162 (E): 1.648 -0.066 -2.063 -2.846 -3.217 0.375 RESID 163 (L): -0.263 -0.024 ----- -3.012 -3.095 -0.222 RESID 164 (G): -0.486 ----- -2.182 -2.289 ----- -0.047 RESID 165 (F): -0.747 -0.177 -2.667 -2.686 -3.686 -0.837 RESID 166 (T): 4.420 -0.415 -2.217 -0.672 -3.478 -0.211 RESID 167 (Y): 2.358 -0.646 ----- -0.346 -3.503 0.309 RESID 168 (R): 1.371 0.004 -1.493 -3.815 -1.840 -1.151 RESID 169 (I): 2.583 -0.265 -3.535 1.228 -6.879 0.426 RESID 170 (P): ----- -0.805 -3.961 -0.151 -2.591 ----- RESID 171 (K): -6.127 0.266 -4.118 -4.481 -1.752 -0.024 RESID 172 (K): -0.197 0.017 -2.541 -2.579 -2.647 0.437 RESID 173 (R): 3.479 -0.409 -5.157 -1.708 -1.356 -0.695 DATA CS_STAT_INFO N RMS: 3.010 ppm Count: 166 Average Difference: 0.091 +/- 3.017 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 180 Average Difference: 0.079 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 3.122 ppm Count: 148 Average Difference: 2.840 +/- 1.302 ppm DATA CS_STAT_INFO CA RMS: 2.828 ppm Count: 172 Average Difference: 2.578 +/- 1.165 ppm DATA CS_STAT_INFO CB RMS: 3.176 ppm Count: 164 Average Difference: 2.854 +/- 1.397 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 166 Average Difference: 0.046 +/- 0.562 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.190 121.190 117.970 3.220 RESID 2 (L): HA 4.872 4.872 4.867 0.005 RESID 2 (L): C 171.175 171.175 175.806 -4.631 RESID 2 (L): CA 51.936 51.936 54.806 -2.870 RESID 2 (L): CB 40.888 40.888 42.293 -1.405 RESID 2 (L): H 9.067 9.067 8.057 1.010 RESID 3 (T): N 112.138 112.138 109.291 2.847 RESID 3 (T): HA 4.942 4.942 4.633 0.309 RESID 3 (T): C 172.982 172.982 175.395 -2.413 RESID 3 (T): CA 58.402 58.402 60.090 -1.688 RESID 3 (T): CB 68.621 68.621 71.135 -2.514 RESID 3 (T): H 8.542 8.542 8.102 0.440 RESID 4 (L): N 121.822 121.822 123.278 -1.456 RESID 4 (L): HA 3.981 3.981 4.119 -0.138 RESID 4 (L): C 175.540 175.540 178.629 -3.089 RESID 4 (L): CA 55.906 55.906 58.347 -2.441 RESID 4 (L): CB 37.757 37.757 41.740 -3.983 RESID 4 (L): H 7.674 7.674 8.029 -0.355 RESID 5 (I): N 114.871 114.871 115.026 -0.155 RESID 5 (I): HA 3.699 3.699 3.693 0.006 RESID 5 (I): C 175.606 175.606 177.913 -2.307 RESID 5 (I): CA 61.459 61.459 64.844 -3.385 RESID 5 (I): CB 35.073 35.073 36.979 -1.906 RESID 5 (I): H 7.698 7.698 8.059 -0.361 RESID 6 (Q): N 121.263 121.263 120.285 0.978 RESID 6 (Q): HA 4.026 4.026 3.992 0.034 RESID 6 (Q): C 175.895 175.895 178.571 -2.676 RESID 6 (Q): CA 56.026 56.026 59.342 -3.316 RESID 6 (Q): CB 26.426 26.426 28.258 -1.832 RESID 6 (Q): H 7.724 7.724 8.051 -0.327 RESID 7 (G): N 106.718 106.718 108.253 -1.535 RESID 7 (G): C 172.052 172.052 176.244 -4.192 RESID 7 (G): CA 44.696 44.696 47.357 -2.661 RESID 7 (G): H 8.613 8.613 8.770 -0.157 RESID 8 (K): N 120.263 120.263 122.334 -2.071 RESID 8 (K): HA 3.764 3.764 4.059 -0.295 RESID 8 (K): C 176.772 176.772 178.485 -1.713 RESID 8 (K): CA 57.835 57.835 58.942 -1.107 RESID 8 (K): CB 29.780 29.780 32.277 -2.497 RESID 8 (K): H 8.402 8.402 8.045 0.357 RESID 9 (K): N 120.310 120.310 119.976 0.334 RESID 9 (K): HA 4.004 4.004 3.980 0.024 RESID 9 (K): C 177.064 177.064 178.892 -1.828 RESID 9 (K): CA 57.266 57.266 59.605 -2.339 RESID 9 (K): CB 29.788 29.788 32.537 -2.749 RESID 9 (K): H 7.853 7.853 7.856 -0.003 RESID 10 (I): N 121.456 121.456 117.516 3.940 RESID 10 (I): HA 2.761 2.761 3.810 -1.049 RESID 10 (I): C 175.080 175.080 177.758 -2.678 RESID 10 (I): CA 62.706 62.706 64.992 -2.286 RESID 10 (I): CB 34.328 34.328 37.618 -3.290 RESID 10 (I): H 7.932 7.932 8.363 -0.431 RESID 11 (V): N 119.577 119.577 121.806 -2.229 RESID 11 (V): HA 3.172 3.172 3.395 -0.223 RESID 11 (V): C 174.412 174.412 177.769 -3.357 RESID 11 (V): CA 65.427 65.427 67.218 -1.791 RESID 11 (V): CB 28.364 28.364 31.283 -2.919 RESID 11 (V): H 8.082 8.082 8.453 -0.371 RESID 12 (N): N 115.867 115.867 117.627 -1.760 RESID 12 (N): HA 4.289 4.289 4.225 0.064 RESID 12 (N): CA 53.756 53.756 56.272 -2.516 RESID 12 (N): CB 35.670 35.670 38.035 -2.365 RESID 12 (N): H 7.879 7.879 8.172 -0.293 RESID 13 (H): N 119.426 119.426 118.879 0.547 RESID 13 (H): HA 4.228 4.228 4.299 -0.071 RESID 13 (H): C 175.080 175.080 178.018 -2.938 RESID 13 (H): CA 56.816 56.816 58.903 -2.087 RESID 13 (H): CB 29.333 29.333 29.721 -0.388 RESID 13 (H): H 7.838 7.838 7.616 0.222 RESID 14 (L): N 115.777 115.777 119.110 -3.333 RESID 14 (L): HA 3.794 3.794 3.870 -0.076 RESID 14 (L): C 176.396 176.396 179.796 -3.400 RESID 14 (L): CA 54.433 54.433 57.951 -3.518 RESID 14 (L): CB 39.472 39.472 41.655 -2.183 RESID 14 (L): H 8.381 8.381 8.734 -0.353 RESID 15 (R): N 115.213 115.213 117.748 -2.535 RESID 15 (R): HA 3.842 3.842 4.087 -0.245 RESID 15 (R): C 173.493 173.493 177.425 -3.932 RESID 15 (R): CA 57.495 57.495 59.176 -1.681 RESID 15 (R): CB 27.320 27.320 29.990 -2.670 RESID 15 (R): H 7.946 7.946 8.776 -0.830 RESID 16 (S): N 108.680 108.680 114.405 -5.725 RESID 16 (S): HA 4.808 4.808 4.573 0.235 RESID 16 (S): C 173.431 173.431 174.478 -1.047 RESID 16 (S): CA 54.776 54.776 60.352 -5.576 RESID 16 (S): CB 61.538 61.538 63.526 -1.988 RESID 16 (S): H 7.020 7.020 7.681 -0.661 RESID 17 (R): N 122.175 122.175 118.712 3.463 RESID 17 (R): HA 4.490 4.490 4.498 -0.008 RESID 17 (R): C 175.623 175.623 174.889 0.734 RESID 17 (R): CA 54.094 54.094 55.441 -1.347 RESID 17 (R): CB 30.153 30.153 31.386 -1.232 RESID 17 (R): H 7.806 7.806 7.537 0.269 RESID 18 (L): N 121.998 121.998 120.596 1.402 RESID 18 (L): HA 4.951 4.951 4.629 0.322 RESID 18 (L): C 173.577 173.577 175.410 -1.833 RESID 18 (L): CA 52.393 52.393 54.390 -1.997 RESID 18 (L): CB 41.783 41.783 44.227 -2.444 RESID 18 (L): H 8.806 8.806 7.438 1.368 RESID 19 (A): N 125.776 125.776 123.921 1.855 RESID 19 (A): HA 5.036 5.036 5.050 -0.014 RESID 19 (A): C 171.092 171.092 175.225 -4.133 RESID 19 (A): CA 48.551 48.551 51.665 -3.114 RESID 19 (A): CB 21.215 21.215 22.144 -0.929 RESID 19 (A): H 8.684 8.684 8.751 -0.067 RESID 20 (F): N 113.856 113.856 119.677 -5.821 RESID 20 (F): HA 5.479 5.479 4.958 0.521 RESID 20 (F): C 169.797 169.797 173.140 -3.343 RESID 20 (F): CA 53.416 53.416 55.766 -2.350 RESID 20 (F): CB 39.770 39.770 42.244 -2.474 RESID 20 (F): H 8.827 8.827 9.047 -0.220 RESID 21 (E): N 122.295 122.295 121.576 0.719 RESID 21 (E): HA 4.908 4.908 5.136 -0.228 RESID 21 (E): C 172.052 172.052 174.553 -2.501 RESID 21 (E): CA 52.621 52.621 54.476 -1.855 RESID 21 (E): CB 28.960 28.960 33.594 -4.634 RESID 21 (E): H 7.853 7.853 8.834 -0.981 RESID 22 (Y): N 125.594 125.594 128.018 -2.424 RESID 22 (Y): HA 4.738 4.738 4.854 -0.116 RESID 22 (Y): C 172.070 172.070 175.227 -3.157 RESID 22 (Y): CA 53.301 53.301 56.487 -3.186 RESID 22 (Y): CB 38.353 38.353 41.086 -2.733 RESID 22 (Y): H 8.847 8.847 9.174 -0.327 RESID 23 (N): N 127.898 127.898 127.473 0.425 RESID 23 (N): HA 4.039 4.039 4.064 -0.025 RESID 23 (N): C 172.679 172.679 175.096 -2.417 RESID 23 (N): CA 50.694 50.694 53.717 -3.023 RESID 23 (N): CB 34.179 34.179 37.193 -3.014 RESID 23 (N): H 8.991 8.991 9.249 -0.258 RESID 24 (G): N 103.320 103.320 104.236 -0.916 RESID 24 (G): C 170.925 170.925 174.167 -3.242 RESID 24 (G): CA 42.653 42.653 45.067 -2.414 RESID 24 (G): H 8.586 8.586 8.872 -0.286 RESID 25 (Q): N 119.296 119.296 120.226 -0.930 RESID 25 (Q): HA 4.505 4.505 4.472 0.033 RESID 25 (Q): C 170.942 170.942 175.019 -4.077 RESID 25 (Q): CA 50.922 50.922 54.700 -3.778 RESID 25 (Q): CB 28.886 28.886 30.155 -1.269 RESID 25 (Q): H 7.625 7.625 8.052 -0.427 RESID 26 (L): N 124.194 124.194 124.709 -0.515 RESID 26 (L): HA 4.391 4.391 4.659 -0.268 RESID 26 (L): C 173.159 173.159 176.572 -3.413 RESID 26 (L): CA 51.717 51.717 54.482 -2.765 RESID 26 (L): CB 39.248 39.248 42.791 -3.543 RESID 26 (L): H 8.450 8.450 8.609 -0.159 RESID 27 (I): N 130.251 130.251 125.736 4.515 RESID 27 (I): HA 3.932 3.932 4.173 -0.241 RESID 27 (I): C 172.407 172.407 174.170 -1.763 RESID 27 (I): CA 57.041 57.041 59.444 -2.403 RESID 27 (I): CB 33.955 33.955 38.658 -4.703 RESID 27 (I): H 8.914 8.914 8.975 -0.061 RESID 28 (K): N 125.650 125.650 127.701 -2.051 RESID 28 (K): HA 4.057 4.057 4.325 -0.268 RESID 28 (K): C 173.952 173.952 175.740 -1.788 RESID 28 (K): CA 54.553 54.553 56.104 -1.551 RESID 28 (K): CB 30.004 30.004 32.418 -2.414 RESID 28 (K): H 8.231 8.231 8.523 -0.292 RESID 29 (I): N 125.802 125.802 121.380 4.422 RESID 29 (I): HA 4.176 4.176 4.570 -0.394 RESID 29 (I): C 173.075 173.075 174.434 -1.359 RESID 29 (I): CA 57.949 57.949 60.150 -2.201 RESID 29 (I): CB 35.222 35.222 38.396 -3.174 RESID 29 (I): H 8.082 8.082 8.713 -0.631 RESID 30 (L): N 128.750 128.750 121.806 6.944 RESID 30 (L): HA 4.259 4.259 5.706 -1.447 RESID 30 (L): CA 52.280 52.280 52.578 -0.298 RESID 30 (L): CB 39.323 39.323 43.650 -4.327 RESID 30 (L): H 8.980 8.980 8.112 0.868 RESID 31 (S): N 117.327 117.327 114.437 2.890 RESID 31 (S): HA 4.139 4.139 4.322 -0.183 RESID 31 (S): CA 58.966 58.966 61.132 -2.166 RESID 31 (S): CB 60.122 60.122 63.089 -2.967 RESID 31 (S): H 8.651 8.651 8.653 -0.002 RESID 32 (K): N 115.443 115.443 118.303 -2.860 RESID 32 (K): HA 4.219 4.219 4.161 0.058 RESID 32 (K): C 173.389 173.389 177.174 -3.785 RESID 32 (K): CA 55.003 55.003 58.109 -3.106 RESID 32 (K): CB 28.513 28.513 32.065 -3.552 RESID 32 (K): H 8.055 8.055 8.353 -0.298 RESID 33 (N): N 118.614 118.614 114.033 4.581 RESID 33 (N): HA 4.907 4.907 4.850 0.057 RESID 33 (N): C 173.322 173.322 174.202 -0.880 RESID 33 (N): CA 49.679 49.679 53.302 -3.623 RESID 33 (N): CB 36.117 36.117 41.121 -5.004 RESID 33 (N): H 7.952 7.952 7.824 0.128 RESID 34 (I): N 119.203 119.203 120.098 -0.895 RESID 34 (I): HA 4.789 4.789 4.975 -0.186 RESID 34 (I): C 172.867 172.867 174.288 -1.421 RESID 34 (I): CA 58.169 58.169 60.422 -2.253 RESID 34 (I): CB 37.310 37.310 41.086 -3.776 RESID 34 (I): H 7.425 7.425 7.428 -0.003 RESID 35 (V): N 128.698 128.698 127.627 1.071 RESID 35 (V): HA 4.346 4.346 4.402 -0.056 RESID 35 (V): C 172.386 172.386 174.384 -1.998 RESID 35 (V): CA 57.727 57.727 60.236 -2.509 RESID 35 (V): CB 32.986 32.986 34.017 -1.032 RESID 35 (V): H 9.546 9.546 9.037 0.509 RESID 36 (A): N 129.945 129.945 131.985 -2.040 RESID 36 (A): HA 4.573 4.573 4.584 -0.011 RESID 36 (A): C 174.036 174.036 176.465 -2.429 RESID 36 (A): CA 50.355 50.355 51.929 -1.574 RESID 36 (A): CB 16.239 16.239 18.933 -2.694 RESID 36 (A): H 8.742 8.742 8.624 0.118 RESID 37 (V): N 116.124 116.124 120.699 -4.575 RESID 37 (V): HA 4.558 4.558 4.565 -0.007 RESID 37 (V): C 172.240 172.240 174.810 -2.570 RESID 37 (V): CA 57.153 57.153 59.574 -2.421 RESID 37 (V): CB 30.302 30.302 34.165 -3.863 RESID 37 (V): H 8.395 8.395 8.686 -0.291 RESID 38 (G): N 108.362 108.362 112.476 -4.114 RESID 38 (G): C 171.906 171.906 174.558 -2.652 RESID 38 (G): CA 43.561 43.561 45.581 -2.020 RESID 38 (G): H 8.191 8.191 8.098 0.093 RESID 39 (S): N 116.236 116.236 118.338 -2.102 RESID 39 (S): HA 4.274 4.274 4.215 0.059 RESID 39 (S): CA 58.288 58.288 60.792 -2.504 RESID 39 (S): CB 60.047 60.047 63.055 -3.008 RESID 39 (S): H 8.284 8.284 8.662 -0.378 RESID 40 (L): N 122.630 122.630 119.736 2.894 RESID 40 (L): HA 4.074 4.074 4.183 -0.109 RESID 40 (L): C 178.212 178.212 178.568 -0.356 RESID 40 (L): CA 56.705 56.705 56.804 -0.099 RESID 40 (L): CB 39.994 39.994 40.344 -0.350 RESID 40 (L): H 8.456 8.456 8.269 0.187 RESID 41 (R): N 121.383 121.383 118.208 3.175 RESID 41 (R): HA 3.951 3.951 4.162 -0.211 RESID 41 (R): C 174.245 174.245 178.176 -3.931 RESID 41 (R): CA 56.250 56.250 58.072 -1.821 RESID 41 (R): CB 26.649 26.649 30.468 -3.819 RESID 41 (R): H 6.917 6.917 7.645 -0.728 RESID 42 (R): N 112.879 112.879 116.119 -3.240 RESID 42 (R): HA 3.627 3.627 4.498 -0.871 RESID 42 (R): C 170.006 170.006 175.399 -5.393 RESID 42 (R): CA 54.777 54.777 54.527 0.250 RESID 42 (R): CB 27.544 27.544 29.832 -2.288 RESID 42 (R): H 6.954 6.954 7.547 -0.593 RESID 43 (E): N 112.553 112.553 115.042 -2.489 RESID 43 (E): HA 3.642 3.642 3.948 -0.306 RESID 43 (E): C 173.159 173.159 174.728 -1.569 RESID 43 (E): CA 54.323 54.323 57.206 -2.883 RESID 43 (E): CB 23.369 23.369 27.377 -4.008 RESID 43 (E): H 7.721 7.721 8.166 -0.445 RESID 44 (E): N 119.124 119.124 119.316 -0.192 RESID 44 (E): HA 4.121 4.121 4.269 -0.148 RESID 44 (E): C 172.115 172.115 176.894 -4.779 RESID 44 (E): CA 54.889 54.889 56.006 -1.117 RESID 44 (E): CB 26.202 26.202 30.993 -4.791 RESID 44 (E): H 7.264 7.264 7.843 -0.579 RESID 45 (K): N 115.473 115.473 121.072 -5.599 RESID 45 (K): HA 3.839 3.839 4.212 -0.373 RESID 45 (K): C 174.871 174.871 177.175 -2.304 RESID 45 (K): CA 57.154 57.154 57.811 -0.657 RESID 45 (K): CB 30.451 30.451 32.917 -2.466 RESID 45 (K): H 7.949 7.949 8.553 -0.604 RESID 46 (M): N 115.233 115.233 117.161 -1.928 RESID 46 (M): HA 5.105 5.105 4.798 0.307 RESID 46 (M): C 171.363 171.363 174.225 -2.862 RESID 46 (M): CA 49.675 49.675 54.663 -4.988 RESID 46 (M): CB 31.569 31.569 37.356 -5.787 RESID 46 (M): H 7.650 7.650 7.715 -0.065 RESID 47 (L): N 120.733 120.733 120.169 0.564 RESID 47 (L): HA 4.759 4.759 4.687 0.072 RESID 47 (L): C 171.364 171.364 174.486 -3.122 RESID 47 (L): CA 49.498 49.498 54.239 -4.741 RESID 47 (L): CB 41.335 41.335 45.703 -4.368 RESID 47 (L): H 9.479 9.479 8.970 0.509 RESID 48 (N): N 123.092 123.092 117.727 5.365 RESID 48 (N): HA 4.530 4.530 4.732 -0.202 RESID 48 (N): C 171.112 171.112 173.422 -2.310 RESID 48 (N): CA 53.078 53.078 53.938 -0.861 RESID 48 (N): CB 35.744 35.744 40.642 -4.898 RESID 48 (N): H 10.097 10.097 8.771 1.326 RESID 49 (D): N 119.467 119.467 117.121 2.346 RESID 49 (D): HA 4.250 4.250 5.078 -0.828 RESID 49 (D): CA 48.890 48.890 52.633 -3.744 RESID 49 (D): CB 38.801 38.801 43.683 -4.882 RESID 49 (D): H 7.760 7.760 7.672 0.088 RESID 50 (V): N 117.395 117.395 120.985 -3.590 RESID 50 (V): HA 4.072 4.072 4.347 -0.275 RESID 50 (V): C 170.089 170.089 174.762 -4.673 RESID 50 (V): CA 59.990 59.990 61.573 -1.583 RESID 50 (V): CB 30.451 30.451 34.097 -3.646 RESID 50 (V): H 7.772 7.772 8.628 -0.856 RESID 51 (D): N 126.344 126.344 126.691 -0.347 RESID 51 (D): HA 5.450 5.450 5.597 -0.147 RESID 51 (D): CA 50.585 50.585 53.705 -3.120 RESID 51 (D): CB 40.739 40.739 44.047 -3.308 RESID 51 (D): H 8.604 8.604 8.440 0.164 RESID 52 (L): N 123.955 123.955 123.675 0.280 RESID 52 (L): HA 4.793 4.793 4.879 -0.086 RESID 52 (L): C 170.298 170.298 175.181 -4.883 RESID 52 (L): CA 50.698 50.698 54.371 -3.673 RESID 52 (L): CB 43.572 43.572 44.839 -1.267 RESID 52 (L): H 9.454 9.454 9.262 0.192 RESID 53 (L): N 125.210 125.210 125.556 -0.346 RESID 53 (L): HA 4.799 4.799 4.734 0.065 RESID 53 (L): CA 50.591 50.591 54.672 -4.081 RESID 53 (L): CB 42.901 42.901 42.913 -0.011 RESID 53 (L): H 9.083 9.083 8.796 0.287 RESID 54 (I): N 127.066 127.066 125.504 1.562 RESID 54 (I): HA 4.813 4.813 4.615 0.198 RESID 54 (I): C 172.261 172.261 175.352 -3.091 RESID 54 (I): CA 56.475 56.475 60.555 -4.080 RESID 54 (I): CB 37.012 37.012 38.434 -1.422 RESID 54 (I): H 9.297 9.297 9.231 0.066 RESID 55 (I): N 127.251 127.251 129.618 -2.367 RESID 55 (I): HA 4.679 4.679 4.504 0.175 RESID 55 (I): C 172.867 172.867 175.049 -2.182 RESID 55 (I): CA 55.457 55.457 60.810 -5.354 RESID 55 (I): CB 32.864 32.864 37.874 -5.010 RESID 55 (I): H 9.243 9.243 8.831 0.412 RESID 56 (V): N 129.261 129.261 125.492 3.769 RESID 56 (V): HA 4.294 4.294 4.605 -0.311 RESID 56 (V): CA 56.583 56.583 58.455 -1.872 RESID 56 (V): CB 30.675 30.675 34.015 -3.340 RESID 56 (V): H 9.175 9.175 8.868 0.307 RESID 57 (P): HA 4.345 4.345 4.427 -0.082 RESID 57 (P): C 173.728 173.728 175.967 -2.239 RESID 57 (P): CA 62.249 62.249 63.657 -1.407 RESID 57 (P): CB 30.015 30.015 32.125 -2.110 RESID 58 (E): N 113.921 113.921 117.337 -3.416 RESID 58 (E): HA 4.729 4.729 4.480 0.249 RESID 58 (E): C 173.180 173.180 176.190 -3.010 RESID 58 (E): CA 51.987 51.987 54.948 -2.961 RESID 58 (E): CB 29.787 29.787 32.461 -2.674 RESID 58 (E): H 6.736 6.736 7.752 -1.016 RESID 59 (K): N 126.244 126.244 125.968 0.276 RESID 59 (K): HA 3.840 3.840 3.950 -0.110 RESID 59 (K): C 176.304 176.304 177.853 -1.549 RESID 59 (K): CA 57.420 57.420 59.570 -2.150 RESID 59 (K): CB 29.558 29.558 32.529 -2.971 RESID 59 (K): H 8.921 8.921 8.856 0.065 RESID 60 (K): N 117.478 117.478 120.050 -2.572 RESID 60 (K): HA 4.180 4.180 3.920 0.260 RESID 60 (K): C 174.224 174.224 178.177 -3.953 RESID 60 (K): CA 55.838 55.838 58.105 -2.267 RESID 60 (K): CB 28.886 28.886 31.136 -2.250 RESID 60 (K): H 8.956 8.956 7.905 1.051 RESID 61 (L): N 115.179 115.179 117.937 -2.758 RESID 61 (L): HA 4.181 4.181 3.519 0.662 RESID 61 (L): C 175.686 175.686 179.461 -3.775 RESID 61 (L): CA 52.429 52.429 57.072 -4.643 RESID 61 (L): CB 39.397 39.397 41.113 -1.716 RESID 61 (L): H 7.313 7.313 7.660 -0.347 RESID 62 (L): N 119.327 119.327 119.368 -0.041 RESID 62 (L): HA 3.760 3.760 3.853 -0.093 RESID 62 (L): CA 56.715 56.715 58.059 -1.345 RESID 62 (L): CB 39.077 39.077 41.842 -2.765 RESID 62 (L): H 7.326 7.326 7.806 -0.479 RESID 63 (K): N 114.038 114.038 117.954 -3.916 RESID 63 (K): HA 3.924 3.924 4.069 -0.145 RESID 63 (K): C 172.679 172.679 178.398 -5.719 RESID 63 (K): CA 55.159 55.159 58.435 -3.276 RESID 63 (K): CB 28.886 28.886 32.229 -3.343 RESID 63 (K): H 8.123 8.123 7.582 0.541 RESID 64 (H): N 114.797 114.797 116.807 -2.010 RESID 64 (H): HA 4.466 4.466 4.447 0.019 RESID 64 (H): C 173.618 173.618 176.670 -3.052 RESID 64 (H): CA 53.573 53.573 57.244 -3.671 RESID 64 (H): CB 30.461 30.461 30.255 0.206 RESID 64 (H): H 7.601 7.601 7.593 0.008 RESID 65 (V): N 118.174 118.174 116.112 2.062 RESID 65 (V): HA 2.901 2.901 3.378 -0.477 RESID 65 (V): C 173.605 173.605 176.375 -2.770 RESID 65 (V): CA 63.760 63.760 64.312 -0.552 RESID 65 (V): CB 28.195 28.195 30.863 -2.667 RESID 65 (V): H 6.850 6.850 7.044 -0.194 RESID 66 (L): N 114.018 114.018 120.168 -6.150 RESID 66 (L): HA 4.141 4.141 4.117 0.024 RESID 66 (L): C 175.101 175.101 176.971 -1.870 RESID 66 (L): CA 55.851 55.851 58.353 -2.502 RESID 66 (L): CB 34.775 34.775 39.538 -4.763 RESID 66 (L): H 8.703 8.703 7.366 1.337 RESID 67 (P): HA 4.439 4.439 4.232 0.207 RESID 67 (P): C 173.863 173.863 177.261 -3.398 RESID 67 (P): CA 62.646 62.646 64.889 -2.243 RESID 67 (P): CB 28.880 28.880 31.935 -3.055 RESID 68 (N): N 111.480 111.480 114.621 -3.141 RESID 68 (N): HA 5.252 5.252 4.975 0.277 RESID 68 (N): CA 48.600 48.600 52.525 -3.925 RESID 68 (N): CB 38.353 38.353 41.723 -3.370 RESID 68 (N): H 7.011 7.011 8.094 -1.083 RESID 69 (I): N 122.641 122.641 122.584 0.057 RESID 69 (I): HA 4.544 4.544 4.428 0.116 RESID 69 (I): C 171.509 171.509 173.710 -2.201 RESID 69 (I): CA 57.205 57.205 60.117 -2.912 RESID 69 (I): CB 36.580 36.580 41.447 -4.867 RESID 69 (I): H 7.151 7.151 8.644 -1.493 RESID 70 (R): N 126.375 126.375 128.435 -2.060 RESID 70 (R): HA 4.755 4.755 4.471 0.284 RESID 70 (R): C 171.802 171.802 173.508 -1.706 RESID 70 (R): CA 50.857 50.857 54.139 -3.282 RESID 70 (R): CB 30.675 30.675 35.218 -4.543 RESID 70 (R): H 8.945 8.945 9.129 -0.184 RESID 71 (I): N 119.088 119.088 121.165 -2.077 RESID 71 (I): HA 4.634 4.634 4.767 -0.133 RESID 71 (I): C 172.804 172.804 175.871 -3.067 RESID 71 (I): CA 57.418 57.418 59.485 -2.067 RESID 71 (I): CB 36.346 36.346 41.451 -5.105 RESID 71 (I): H 7.580 7.580 8.704 -1.124 RESID 72 (K): N 128.132 128.132 126.694 1.438 RESID 72 (K): HA 4.207 4.207 4.232 -0.025 RESID 72 (K): C 174.871 174.871 177.188 -2.317 RESID 72 (K): CA 54.932 54.932 57.087 -2.155 RESID 72 (K): CB 29.777 29.777 31.458 -1.681 RESID 72 (K): H 8.617 8.617 8.645 -0.028 RESID 73 (G): N 113.270 113.270 112.544 0.726 RESID 73 (G): C 171.071 171.071 173.781 -2.710 RESID 73 (G): CA 43.606 43.606 45.404 -1.798 RESID 73 (G): H 8.858 8.858 8.721 0.137 RESID 74 (L): N 119.818 119.818 120.126 -0.308 RESID 74 (L): HA 4.930 4.930 4.628 0.301 RESID 74 (L): C 173.034 173.034 175.166 -2.132 RESID 74 (L): CA 51.310 51.310 54.022 -2.712 RESID 74 (L): CB 42.454 42.454 46.093 -3.639 RESID 74 (L): H 7.421 7.421 7.489 -0.068 RESID 75 (S): N 119.707 119.707 118.194 1.513 RESID 75 (S): HA 4.681 4.681 4.710 -0.029 RESID 75 (S): C 170.361 170.361 173.612 -3.251 RESID 75 (S): CA 55.617 55.617 58.018 -2.401 RESID 75 (S): CB 61.050 61.050 63.937 -2.887 RESID 75 (S): H 8.965 8.965 8.493 0.472 RESID 76 (F): N 118.818 118.818 120.175 -1.357 RESID 76 (F): HA 5.705 5.705 5.782 -0.077 RESID 76 (F): C 170.716 170.716 174.498 -3.782 RESID 76 (F): CA 53.118 53.118 55.448 -2.330 RESID 76 (F): CB 40.217 40.217 42.375 -2.158 RESID 76 (F): H 8.069 8.069 7.932 0.137 RESID 77 (S): N 114.348 114.348 114.246 0.102 RESID 77 (S): HA 4.735 4.735 4.974 -0.239 RESID 77 (S): CA 53.572 53.572 56.942 -3.370 RESID 77 (S): CB 63.312 63.312 65.232 -1.920 RESID 77 (S): H 8.976 8.976 9.066 -0.090 RESID 78 (V): N 124.421 124.421 124.683 -0.262 RESID 78 (V): HA 4.235 4.235 4.394 -0.159 RESID 78 (V): C 173.326 173.326 175.083 -1.757 RESID 78 (V): CA 59.921 59.921 61.637 -1.716 RESID 78 (V): CB 30.004 30.004 33.078 -3.074 RESID 78 (V): H 8.941 8.941 8.646 0.295 RESID 79 (K): N 129.422 129.422 128.406 1.016 RESID 79 (K): HA 4.398 4.398 4.779 -0.381 RESID 79 (K): C 173.702 173.702 174.208 -0.506 RESID 79 (K): CA 54.028 54.028 54.325 -0.297 RESID 79 (K): CB 30.010 30.010 36.873 -6.863 RESID 79 (K): H 9.177 9.177 9.222 -0.045 RESID 80 (V): N 116.181 116.181 121.164 -4.983 RESID 80 (V): HA 4.261 4.261 4.309 -0.048 RESID 80 (V): CA 58.560 58.560 60.523 -1.963 RESID 80 (V): CB 32.060 32.060 34.740 -2.680 RESID 80 (V): H 7.542 7.542 8.373 -0.831 RESID 81 (C): N 126.647 126.647 126.378 0.269 RESID 81 (C): HA 4.683 4.683 4.716 -0.033 RESID 81 (C): C 169.797 169.797 173.998 -4.201 RESID 81 (C): CA 56.513 56.513 57.434 -0.921 RESID 81 (C): CB 25.931 25.931 30.326 -4.395 RESID 81 (C): H 8.934 8.934 8.946 -0.012 RESID 82 (G): N 117.876 117.876 113.973 3.903 RESID 82 (G): C 168.878 168.878 174.633 -5.755 RESID 82 (G): CA 41.560 41.560 46.632 -5.072 RESID 82 (G): H 8.044 8.044 8.429 -0.385 RESID 83 (E): N 116.633 116.633 120.645 -4.012 RESID 83 (E): HA 3.968 3.968 4.381 -0.413 RESID 83 (E): C 175.936 175.936 177.655 -1.719 RESID 83 (E): CA 56.749 56.749 57.154 -0.405 RESID 83 (E): CB 28.196 28.196 30.242 -2.046 RESID 83 (E): H 8.286 8.286 8.494 -0.208 RESID 84 (R): N 113.342 113.342 117.407 -4.065 RESID 84 (R): HA 4.848 4.848 4.523 0.325 RESID 84 (R): C 173.430 173.430 175.605 -2.175 RESID 84 (R): CA 51.314 51.314 55.489 -4.175 RESID 84 (R): CB 29.334 29.334 31.269 -1.935 RESID 84 (R): H 8.366 8.366 8.050 0.316 RESID 85 (K): N 119.067 119.067 119.866 -0.799 RESID 85 (K): HA 5.200 5.200 4.611 0.589 RESID 85 (K): C 172.031 172.031 175.554 -3.523 RESID 85 (K): CA 52.900 52.900 56.089 -3.189 RESID 85 (K): CB 32.729 32.729 34.252 -1.523 RESID 85 (K): H 6.794 6.794 7.896 -1.102 RESID 86 (C): N 127.355 127.355 118.444 8.911 RESID 86 (C): HA 4.926 4.926 4.754 0.172 RESID 86 (C): C 168.043 168.043 172.887 -4.844 RESID 86 (C): CA 53.124 53.124 57.557 -4.433 RESID 86 (C): CB 28.422 28.422 31.282 -2.860 RESID 86 (C): H 9.257 9.257 8.288 0.969 RESID 87 (V): N 125.351 125.351 120.364 4.987 RESID 87 (V): HA 4.705 4.705 4.645 0.060 RESID 87 (V): C 171.864 171.864 173.846 -1.982 RESID 87 (V): CA 59.016 59.016 60.941 -1.925 RESID 87 (V): CB 31.144 31.144 34.756 -3.612 RESID 87 (V): H 8.627 8.627 9.020 -0.393 RESID 88 (L): N 127.342 127.342 124.942 2.400 RESID 88 (L): HA 5.324 5.324 5.391 -0.067 RESID 88 (L): C 172.992 172.992 174.645 -1.653 RESID 88 (L): CA 50.172 50.172 53.865 -3.693 RESID 88 (L): CB 42.700 42.700 47.294 -4.594 RESID 88 (L): H 9.566 9.566 9.211 0.355 RESID 89 (F): N 119.585 119.585 123.786 -4.201 RESID 89 (F): HA 5.605 5.605 5.425 0.180 RESID 89 (F): C 174.224 174.224 173.782 0.442 RESID 89 (F): CA 53.119 53.119 55.792 -2.673 RESID 89 (F): CB 37.031 37.031 42.528 -5.497 RESID 89 (F): H 8.928 8.928 8.820 0.108 RESID 90 (I): N 118.580 118.580 119.653 -1.073 RESID 90 (I): HA 5.129 5.129 5.213 -0.084 RESID 90 (I): C 170.904 170.904 173.356 -2.452 RESID 90 (I): CA 56.296 56.296 59.311 -3.015 RESID 90 (I): CB 38.617 38.617 42.194 -3.577 RESID 90 (I): H 9.351 9.351 8.921 0.430 RESID 91 (E): N 122.976 122.976 125.130 -2.154 RESID 91 (E): HA 5.160 5.160 5.186 -0.026 RESID 91 (E): C 172.867 172.867 174.574 -1.707 RESID 91 (E): CA 52.217 52.217 55.043 -2.826 RESID 91 (E): CB 27.975 27.975 34.076 -6.101 RESID 91 (E): H 8.149 8.149 9.122 -0.973 RESID 92 (W): N 126.743 126.743 124.441 2.302 RESID 92 (W): HA 4.850 4.850 5.181 -0.331 RESID 92 (W): C 172.240 172.240 174.944 -2.704 RESID 92 (W): CA 53.806 53.806 57.544 -3.738 RESID 92 (W): CB 28.662 28.662 31.748 -3.086 RESID 92 (W): H 9.313 9.313 8.771 0.542 RESID 93 (E): N 126.797 126.797 122.920 3.877 RESID 93 (E): HA 3.474 3.474 3.975 -0.501 RESID 93 (E): C 172.908 172.908 175.623 -2.715 RESID 93 (E): CA 54.477 54.477 57.110 -2.633 RESID 93 (E): CB 24.124 24.124 27.781 -3.657 RESID 93 (E): H 8.797 8.797 9.087 -0.290 RESID 94 (K): N 108.122 108.122 110.895 -2.773 RESID 94 (K): HA 3.698 3.698 3.943 -0.245 RESID 94 (K): C 172.637 172.637 176.094 -3.457 RESID 94 (K): CA 55.159 55.159 57.216 -2.057 RESID 94 (K): CB 26.840 26.840 30.532 -3.692 RESID 94 (K): H 8.537 8.537 8.349 0.188 RESID 95 (K): N 120.999 120.999 119.506 1.493 RESID 95 (K): HA 4.560 4.560 4.510 0.050 RESID 95 (K): C 171.572 171.572 174.550 -2.978 RESID 95 (K): CA 51.985 51.985 55.028 -3.043 RESID 95 (K): CB 32.730 32.730 35.209 -2.479 RESID 95 (K): H 7.820 7.820 7.522 0.298 RESID 96 (T): N 115.342 115.342 113.451 1.891 RESID 96 (T): HA 5.254 5.254 5.071 0.183 RESID 96 (T): C 171.518 171.518 172.999 -1.481 RESID 96 (T): CA 58.781 58.781 59.986 -1.205 RESID 96 (T): CB 67.391 67.391 71.541 -4.150 RESID 96 (T): H 7.781 7.781 7.740 0.041 RESID 97 (Y): N 123.430 123.430 120.429 3.001 RESID 97 (Y): HA 4.760 4.760 4.724 0.036 RESID 97 (Y): C 170.444 170.444 174.186 -3.742 RESID 97 (Y): CA 53.354 53.354 56.796 -3.442 RESID 97 (Y): CB 39.756 39.756 42.309 -2.553 RESID 97 (Y): H 9.020 9.020 9.163 -0.143 RESID 98 (Q): N 122.635 122.635 119.713 2.922 RESID 98 (Q): HA 4.656 4.656 4.944 -0.288 RESID 98 (Q): C 169.901 169.901 174.014 -4.113 RESID 98 (Q): CA 52.894 52.894 54.966 -2.072 RESID 98 (Q): CB 27.974 27.974 31.242 -3.268 RESID 98 (Q): H 8.695 8.695 9.122 -0.427 RESID 99 (L): N 130.510 130.510 126.788 3.722 RESID 99 (L): HA 4.959 4.959 5.138 -0.179 RESID 99 (L): C 169.895 169.895 174.334 -4.439 RESID 99 (L): CA 50.180 50.180 53.557 -3.377 RESID 99 (L): CB 43.146 43.146 45.214 -2.068 RESID 99 (L): H 9.206 9.206 9.302 -0.096 RESID 100 (D): N 129.093 129.093 127.966 1.127 RESID 100 (D): HA 5.105 5.105 4.802 0.303 RESID 100 (D): CA 49.501 49.501 53.567 -4.066 RESID 100 (D): CB 39.994 39.994 42.870 -2.876 RESID 100 (D): H 9.060 9.060 9.008 0.052 RESID 101 (L): N 119.756 119.756 120.903 -1.147 RESID 101 (L): HA 5.192 5.192 5.312 -0.120 RESID 101 (L): C 171.718 171.718 174.146 -2.428 RESID 101 (L): CA 49.501 49.501 53.228 -3.727 RESID 101 (L): CB 42.006 42.006 44.823 -2.817 RESID 101 (L): H 8.536 8.536 7.944 0.592 RESID 102 (F): N 119.803 119.803 119.615 0.188 RESID 102 (F): HA 5.324 5.324 4.992 0.332 RESID 102 (F): CA 52.215 52.215 56.556 -4.341 RESID 102 (F): CB 39.528 39.528 42.785 -3.256 RESID 102 (F): H 8.733 8.733 8.692 0.041 RESID 103 (T): N 107.681 107.681 116.369 -8.688 RESID 103 (T): HA 5.646 5.646 4.815 0.831 RESID 103 (T): C 172.052 172.052 173.974 -1.922 RESID 103 (T): CA 55.611 55.611 61.259 -5.648 RESID 103 (T): CB 69.217 69.217 69.296 -0.079 RESID 103 (T): H 7.940 7.940 8.888 -0.948 RESID 104 (A): N 121.958 121.958 129.617 -7.659 RESID 104 (A): HA 4.573 4.573 4.925 -0.352 RESID 104 (A): C 172.992 172.992 175.063 -2.071 RESID 104 (A): CA 47.683 47.683 50.104 -2.421 RESID 104 (A): CB 20.951 20.951 22.750 -1.800 RESID 104 (A): H 8.651 8.651 9.256 -0.605 RESID 105 (L): N 120.296 120.296 119.906 0.390 RESID 105 (L): HA 4.934 4.934 5.164 -0.230 RESID 105 (L): C 172.031 172.031 178.015 -5.984 RESID 105 (L): CA 50.859 50.859 52.816 -1.957 RESID 105 (L): CB 40.201 40.201 43.974 -3.773 RESID 105 (L): H 8.351 8.351 8.985 -0.634 RESID 106 (A): N 124.152 124.152 123.209 0.943 RESID 106 (A): HA 3.827 3.827 4.018 -0.191 RESID 106 (A): C 178.338 178.338 177.913 0.425 RESID 106 (A): CA 54.032 54.032 55.005 -0.973 RESID 106 (A): CB 15.507 15.507 18.613 -3.106 RESID 106 (A): H 8.068 8.068 8.208 -0.140 RESID 107 (E): N 115.897 115.897 114.728 1.169 RESID 107 (E): HA 4.261 4.261 4.082 0.179 RESID 107 (E): C 174.892 174.892 176.945 -2.053 RESID 107 (E): CA 56.292 56.292 57.670 -1.379 RESID 107 (E): CB 26.159 26.159 29.196 -3.037 RESID 107 (E): H 9.664 9.664 8.601 1.063 RESID 108 (E): N 115.684 115.684 119.058 -3.374 RESID 108 (E): HA 4.512 4.512 4.101 0.411 RESID 108 (E): CA 52.671 52.671 56.650 -3.979 RESID 108 (E): CB 27.747 27.747 29.479 -1.732 RESID 108 (E): H 7.632 7.632 7.770 -0.138 RESID 109 (K): N 119.324 119.324 121.634 -2.310 RESID 109 (K): HA 3.843 3.843 3.929 -0.086 RESID 109 (K): C 169.839 169.839 176.814 -6.975 RESID 109 (K): CA 60.592 60.592 61.875 -1.283 RESID 109 (K): CB 28.655 28.655 30.205 -1.550 RESID 109 (K): H 7.552 7.552 7.587 -0.035 RESID 110 (P): HA 3.925 3.925 4.368 -0.443 RESID 110 (P): C 174.285 174.285 179.043 -4.758 RESID 110 (P): CA 63.998 63.998 66.122 -2.124 RESID 110 (P): CB 27.747 27.747 31.247 -3.499 RESID 111 (Y): N 114.378 114.378 119.076 -4.698 RESID 111 (Y): HA 3.830 3.830 4.302 -0.472 RESID 111 (Y): C 176.584 176.584 178.099 -1.515 RESID 111 (Y): CA 56.745 56.745 60.128 -3.383 RESID 111 (Y): CB 33.638 33.638 37.242 -3.604 RESID 111 (Y): H 6.388 6.388 7.737 -1.349 RESID 112 (A): N 124.190 124.190 122.505 1.685 RESID 112 (A): HA 3.899 3.899 4.112 -0.213 RESID 112 (A): C 176.208 176.208 179.678 -3.470 RESID 112 (A): CA 52.667 52.667 55.478 -2.811 RESID 112 (A): CB 16.420 16.420 18.397 -1.977 RESID 112 (A): H 8.620 8.620 8.873 -0.253 RESID 113 (I): N 118.663 118.663 118.522 0.141 RESID 113 (I): HA 3.326 3.326 3.926 -0.600 RESID 113 (I): C 175.477 175.477 178.545 -3.068 RESID 113 (I): CA 64.221 64.221 63.557 0.664 RESID 113 (I): CB 35.664 35.664 36.708 -1.044 RESID 113 (I): H 8.640 8.640 8.038 0.602 RESID 114 (F): N 121.946 121.946 121.795 0.151 RESID 114 (F): HA 4.550 4.550 4.247 0.303 RESID 114 (F): C 175.372 175.372 176.990 -1.618 RESID 114 (F): CA 59.451 59.451 60.991 -1.540 RESID 114 (F): CB 37.723 37.723 38.712 -0.988 RESID 114 (F): H 7.777 7.777 8.180 -0.403 RESID 115 (H): N 118.270 118.270 119.120 -0.850 RESID 115 (H): HA 3.920 3.920 3.891 0.029 RESID 115 (H): C 174.328 174.328 177.110 -2.782 RESID 115 (H): CA 57.425 57.425 59.313 -1.888 RESID 115 (H): CB 30.010 30.010 30.301 -0.291 RESID 115 (H): H 8.276 8.276 7.976 0.300 RESID 116 (F): N 109.884 109.884 114.769 -4.885 RESID 116 (F): HA 4.440 4.440 4.436 0.004 RESID 116 (F): C 174.850 174.850 176.730 -1.880 RESID 116 (F): CA 57.199 57.199 59.498 -2.299 RESID 116 (F): CB 34.997 34.997 38.184 -3.187 RESID 116 (F): H 8.614 8.614 8.333 0.281 RESID 117 (T): N 116.995 116.995 116.102 0.893 RESID 117 (T): HA 4.309 4.309 4.088 0.222 RESID 117 (T): CA 64.224 64.224 67.430 -3.206 RESID 117 (T): CB 65.341 65.341 69.169 -3.828 RESID 117 (T): H 7.623 7.623 7.570 0.053 RESID 118 (G): N 106.807 106.807 106.143 0.664 RESID 118 (G): C 167.625 167.625 171.917 -4.292 RESID 118 (G): CA 41.569 41.569 45.187 -3.618 RESID 118 (G): H 6.897 6.897 8.222 -1.325 RESID 119 (P): HA 4.668 4.668 4.576 0.092 RESID 119 (P): C 174.690 174.690 176.524 -1.834 RESID 119 (P): CA 60.373 60.373 62.321 -1.948 RESID 119 (P): CB 32.051 32.051 32.391 -0.340 RESID 120 (V): N 122.263 122.263 126.530 -4.267 RESID 120 (V): HA 3.025 3.025 3.408 -0.383 RESID 120 (V): C 174.670 174.670 177.016 -2.346 RESID 120 (V): CA 64.901 64.901 64.961 -0.060 RESID 120 (V): CB 28.422 28.422 31.792 -3.370 RESID 120 (V): H 9.418 9.418 8.606 0.812 RESID 121 (S): N 113.164 113.164 115.365 -2.201 RESID 121 (S): HA 3.815 3.815 4.070 -0.255 RESID 121 (S): CA 58.791 58.791 61.751 -2.960 RESID 121 (S): CB 58.548 58.548 62.231 -3.683 RESID 121 (S): H 8.380 8.380 8.340 0.040 RESID 122 (Y): N 124.525 124.525 123.099 1.426 RESID 122 (Y): HA 4.177 4.177 4.161 0.016 RESID 122 (Y): C 173.262 173.262 177.051 -3.789 RESID 122 (Y): CA 56.524 56.524 60.758 -4.234 RESID 122 (Y): CB 36.811 36.811 38.016 -1.204 RESID 122 (Y): H 6.441 6.441 7.610 -1.169 RESID 123 (L): N 117.017 117.017 119.263 -2.246 RESID 123 (L): HA 3.506 3.506 3.588 -0.082 RESID 123 (L): C 176.772 176.772 178.749 -1.977 RESID 123 (L): CA 54.702 54.702 57.780 -3.078 RESID 123 (L): CB 37.952 37.952 41.207 -3.255 RESID 123 (L): H 7.416 7.416 7.025 0.391 RESID 124 (I): N 117.820 117.820 119.140 -1.320 RESID 124 (I): HA 3.502 3.502 3.488 0.014 RESID 124 (I): C 175.957 175.957 178.354 -2.397 RESID 124 (I): CA 62.871 62.871 65.121 -2.250 RESID 124 (I): CB 35.225 35.225 37.287 -2.062 RESID 124 (I): H 8.440 8.440 8.169 0.271 RESID 125 (R): N 120.740 120.740 118.838 1.902 RESID 125 (R): HA 4.103 4.103 4.011 0.092 RESID 125 (R): C 176.813 176.813 178.956 -2.143 RESID 125 (R): CA 56.973 56.973 58.554 -1.581 RESID 125 (R): CB 27.288 27.288 29.508 -2.220 RESID 125 (R): H 7.086 7.086 7.735 -0.649 RESID 126 (I): N 122.126 122.126 120.597 1.529 RESID 126 (I): HA 3.413 3.413 3.352 0.061 RESID 126 (I): C 171.718 171.718 177.534 -5.816 RESID 126 (I): CA 59.917 59.917 63.461 -3.543 RESID 126 (I): CB 33.627 33.627 37.219 -3.592 RESID 126 (I): H 7.811 7.811 7.756 0.055 RESID 127 (R): N 119.063 119.063 120.860 -1.797 RESID 127 (R): HA 3.913 3.913 3.937 -0.024 RESID 127 (R): C 177.001 177.001 178.395 -1.394 RESID 127 (R): CA 57.659 57.659 59.590 -1.931 RESID 127 (R): CB 27.521 27.521 29.838 -2.317 RESID 127 (R): H 8.807 8.807 8.393 0.414 RESID 128 (A): N 122.268 122.268 121.010 1.258 RESID 128 (A): HA 4.182 4.182 4.139 0.043 RESID 128 (A): C 177.502 177.502 179.533 -2.031 RESID 128 (A): CA 52.443 52.443 54.888 -2.445 RESID 128 (A): CB 15.059 15.059 18.077 -3.018 RESID 128 (A): H 7.987 7.987 7.969 0.018 RESID 129 (A): N 121.273 121.273 121.849 -0.576 RESID 129 (A): HA 4.265 4.265 4.106 0.159 RESID 129 (A): C 178.735 178.735 179.983 -1.248 RESID 129 (A): CA 52.226 52.226 55.066 -2.840 RESID 129 (A): CB 15.512 15.512 18.490 -2.978 RESID 129 (A): H 7.528 7.528 7.919 -0.391 RESID 130 (L): N 118.557 118.557 118.670 -0.113 RESID 130 (L): HA 4.205 4.205 4.051 0.154 RESID 130 (L): C 177.106 177.106 179.530 -2.424 RESID 130 (L): CA 54.709 54.709 58.222 -3.513 RESID 130 (L): CB 38.618 38.618 41.712 -3.094 RESID 130 (L): H 8.388 8.388 8.714 -0.326 RESID 131 (K): N 121.673 121.673 120.355 1.318 RESID 131 (K): HA 4.271 4.271 4.236 0.035 RESID 131 (K): C 177.440 177.440 179.169 -1.729 RESID 131 (K): CA 56.753 56.753 58.917 -2.164 RESID 131 (K): CB 29.557 29.557 31.930 -2.373 RESID 131 (K): H 8.325 8.325 8.108 0.217 RESID 132 (K): N 117.933 117.933 117.724 0.209 RESID 132 (K): HA 4.158 4.158 4.197 -0.039 RESID 132 (K): C 174.642 174.642 178.667 -4.025 RESID 132 (K): CA 56.065 56.065 57.823 -1.758 RESID 132 (K): CB 29.557 29.557 32.142 -2.585 RESID 132 (K): H 7.342 7.342 7.733 -0.391 RESID 133 (K): N 116.405 116.405 116.570 -0.165 RESID 133 (K): HA 4.417 4.417 4.353 0.064 RESID 133 (K): C 171.781 171.781 176.123 -4.342 RESID 133 (K): CA 52.443 52.443 56.015 -3.572 RESID 133 (K): CB 30.465 30.465 32.565 -2.100 RESID 133 (K): H 7.373 7.373 7.661 -0.288 RESID 134 (N): N 112.355 112.355 115.199 -2.844 RESID 134 (N): HA 4.339 4.339 4.399 -0.060 RESID 134 (N): C 171.133 171.133 173.426 -2.293 RESID 134 (N): CA 51.993 51.993 54.149 -2.156 RESID 134 (N): CB 34.091 34.091 37.017 -2.926 RESID 134 (N): H 7.969 7.969 7.725 0.244 RESID 135 (Y): N 114.995 114.995 117.913 -2.918 RESID 135 (Y): HA 5.705 5.705 5.364 0.341 RESID 135 (Y): C 173.556 173.556 174.091 -0.535 RESID 135 (Y): CA 53.351 53.351 56.839 -3.488 RESID 135 (Y): CB 39.756 39.756 43.783 -4.027 RESID 135 (Y): H 7.748 7.748 8.616 -0.868 RESID 136 (K): N 121.899 121.899 121.371 0.528 RESID 136 (K): HA 4.636 4.636 4.818 -0.182 RESID 136 (K): C 170.632 170.632 174.240 -3.608 RESID 136 (K): CA 52.452 52.452 55.048 -2.596 RESID 136 (K): CB 33.182 33.182 36.574 -3.392 RESID 136 (K): H 9.319 9.319 8.873 0.446 RESID 137 (L): N 126.698 126.698 127.184 -0.486 RESID 137 (L): HA 5.372 5.372 4.752 0.620 RESID 137 (L): C 172.679 172.679 175.082 -2.403 RESID 137 (L): CA 50.631 50.631 54.892 -4.261 RESID 137 (L): CB 44.069 44.069 44.138 -0.069 RESID 137 (L): H 8.856 8.856 8.720 0.136 RESID 138 (N): N 125.299 125.299 121.144 4.155 RESID 138 (N): HA 4.750 4.750 5.002 -0.252 RESID 138 (N): C 172.198 172.198 175.654 -3.456 RESID 138 (N): CA 49.727 49.727 53.138 -3.411 RESID 138 (N): CB 35.446 35.446 42.194 -6.747 RESID 138 (N): H 8.856 8.856 8.523 0.333 RESID 139 (Q): N 116.462 116.462 119.214 -2.752 RESID 139 (Q): HA 3.538 3.538 4.125 -0.587 RESID 139 (Q): C 171.363 171.363 175.448 -4.085 RESID 139 (Q): CA 54.480 54.480 58.229 -3.749 RESID 139 (Q): CB 23.668 23.668 28.632 -4.964 RESID 139 (Q): H 9.317 9.317 8.722 0.595 RESID 140 (Y): N 120.138 120.138 113.171 6.967 RESID 140 (Y): HA 4.507 4.507 4.443 0.064 RESID 140 (Y): CA 54.480 54.480 57.652 -3.172 RESID 140 (Y): CB 35.452 35.452 38.972 -3.520 RESID 140 (Y): H 8.590 8.590 7.340 1.250 RESID 141 (G): N 105.529 105.529 104.327 1.202 RESID 141 (G): C 165.370 165.370 171.917 -6.547 RESID 141 (G): CA 41.566 41.566 44.910 -3.344 RESID 141 (G): H 7.236 7.236 7.449 -0.213 RESID 142 (L): N 119.237 119.237 119.929 -0.692 RESID 142 (L): HA 4.947 4.947 5.283 -0.336 RESID 142 (L): C 169.860 169.860 175.097 -5.237 RESID 142 (L): CA 50.180 50.180 53.171 -2.991 RESID 142 (L): CB 42.700 42.700 45.903 -3.203 RESID 142 (L): H 7.516 7.516 8.710 -1.194 RESID 143 (F): N 122.506 122.506 122.190 0.316 RESID 143 (F): HA 5.096 5.096 5.170 -0.074 RESID 143 (F): C 172.470 172.470 174.924 -2.454 RESID 143 (F): CA 53.571 53.571 56.752 -3.181 RESID 143 (F): CB 40.430 40.430 41.153 -0.723 RESID 143 (F): H 9.403 9.403 9.543 -0.140 RESID 144 (K): N 122.899 122.899 125.893 -2.994 RESID 144 (K): HA 4.683 4.683 4.167 0.516 RESID 144 (K): C 174.224 174.224 177.085 -2.861 RESID 144 (K): CA 52.670 52.670 55.440 -2.770 RESID 144 (K): CB 31.598 31.598 31.866 -0.268 RESID 144 (K): H 8.931 8.931 9.006 -0.075 RESID 145 (N): N 126.562 126.562 125.206 1.356 RESID 145 (N): HA 4.250 4.250 4.244 0.006 RESID 145 (N): CA 53.223 53.223 56.488 -3.265 RESID 145 (N): CB 34.577 34.577 37.474 -2.897 RESID 145 (N): H 9.225 9.225 9.023 0.202 RESID 146 (Q): N 112.109 112.109 115.545 -3.436 RESID 146 (Q): HA 3.990 3.990 4.564 -0.574 RESID 146 (Q): CA 54.316 54.316 55.885 -1.569 RESID 146 (Q): CB 25.019 25.019 30.845 -5.826 RESID 146 (Q): H 8.869 8.869 8.308 0.561 RESID 147 (T): N 116.974 116.974 119.716 -2.742 RESID 147 (T): HA 4.560 4.560 4.651 -0.091 RESID 147 (T): C 170.444 170.444 173.097 -2.653 RESID 147 (T): CA 59.235 59.235 62.050 -2.815 RESID 147 (T): CB 68.081 68.081 70.448 -2.367 RESID 147 (T): H 8.018 8.018 8.446 -0.428 RESID 148 (L): N 130.060 130.060 129.819 0.241 RESID 148 (L): HA 3.652 3.652 4.618 -0.966 RESID 148 (L): C 173.952 173.952 175.771 -1.819 RESID 148 (L): CA 53.120 53.120 54.795 -1.675 RESID 148 (L): CB 39.982 39.982 42.932 -2.950 RESID 148 (L): H 8.717 8.717 8.764 -0.047 RESID 149 (V): N 130.244 130.244 127.170 3.074 RESID 149 (V): HA 4.222 4.222 4.641 -0.419 RESID 149 (V): C 172.094 172.094 173.977 -1.883 RESID 149 (V): CA 56.970 56.970 58.691 -1.721 RESID 149 (V): CB 29.780 29.780 34.916 -5.136 RESID 149 (V): H 9.015 9.015 9.166 -0.151 RESID 150 (P): HA 4.534 4.534 4.497 0.037 RESID 150 (P): C 173.323 173.323 175.776 -2.453 RESID 150 (P): CA 59.697 59.697 62.350 -2.653 RESID 150 (P): CB 27.064 27.064 32.522 -5.458 RESID 151 (L): N 123.695 123.695 116.004 7.691 RESID 151 (L): HA 4.395 4.395 4.787 -0.392 RESID 151 (L): C 174.892 174.892 176.503 -1.611 RESID 151 (L): CA 51.545 51.545 53.517 -1.972 RESID 151 (L): CB 42.476 42.476 42.179 0.297 RESID 151 (L): H 7.941 7.941 8.269 -0.328 RESID 152 (K): N 126.881 126.881 122.303 4.578 RESID 152 (K): HA 4.505 4.505 4.438 0.067 RESID 152 (K): C 172.261 172.261 175.403 -3.142 RESID 152 (K): CA 52.335 52.335 56.264 -3.929 RESID 152 (K): CB 27.594 27.594 32.309 -4.715 RESID 152 (K): H 9.306 9.306 8.662 0.644 RESID 153 (I): N 114.198 114.198 116.432 -2.234 RESID 153 (I): HA 4.584 4.584 4.427 0.157 RESID 153 (I): C 173.075 173.075 173.889 -0.814 RESID 153 (I): CA 56.304 56.304 59.543 -3.239 RESID 153 (I): CB 39.979 39.979 40.696 -0.716 RESID 153 (I): H 7.154 7.154 7.645 -0.491 RESID 154 (T): N 111.055 111.055 115.093 -4.038 RESID 154 (T): HA 4.539 4.539 4.597 -0.058 RESID 154 (T): CA 59.704 59.704 61.124 -1.420 RESID 154 (T): CB 68.529 68.529 69.330 -0.801 RESID 154 (T): H 9.370 9.370 8.375 0.995 RESID 155 (T): N 111.163 111.163 116.313 -5.150 RESID 155 (T): HA 4.899 4.899 4.597 0.302 RESID 155 (T): C 172.081 172.081 174.357 -2.276 RESID 155 (T): CA 56.519 56.519 60.434 -3.915 RESID 155 (T): CB 70.667 70.667 71.812 -1.145 RESID 155 (T): H 7.692 7.692 7.413 0.279 RESID 156 (E): N 123.371 123.371 123.509 -0.138 RESID 156 (E): HA 3.758 3.758 3.916 -0.158 RESID 156 (E): CA 56.758 56.758 60.322 -3.564 RESID 156 (E): CB 26.873 26.873 29.212 -2.339 RESID 156 (E): H 9.411 9.411 8.911 0.500 RESID 157 (K): N 119.344 119.344 118.041 1.303 RESID 157 (K): HA 3.791 3.791 3.810 -0.019 RESID 157 (K): C 175.957 175.957 178.979 -3.022 RESID 157 (K): CA 57.879 57.879 59.234 -1.355 RESID 157 (K): CB 29.768 29.768 31.492 -1.724 RESID 157 (K): H 8.238 8.238 8.318 -0.080 RESID 158 (E): N 117.820 117.820 119.789 -1.969 RESID 158 (E): HA 3.849 3.849 4.064 -0.215 RESID 158 (E): C 176.131 176.131 178.925 -2.794 RESID 158 (E): CA 56.296 56.296 59.036 -2.740 RESID 158 (E): CB 27.519 27.519 28.837 -1.318 RESID 158 (E): H 7.581 7.581 8.016 -0.435 RESID 159 (L): N 120.044 120.044 121.239 -1.195 RESID 159 (L): HA 3.637 3.637 3.944 -0.307 RESID 159 (L): C 173.681 173.681 178.388 -4.707 RESID 159 (L): CA 55.843 55.843 58.196 -2.353 RESID 159 (L): CB 38.381 38.381 41.694 -3.313 RESID 159 (L): H 7.576 7.576 8.008 -0.432 RESID 160 (I): N 117.708 117.708 116.775 0.933 RESID 160 (I): HA 3.182 3.182 3.510 -0.328 RESID 160 (I): C 174.328 174.328 177.900 -3.572 RESID 160 (I): CA 62.868 62.868 65.152 -2.284 RESID 160 (I): CB 35.893 35.893 37.170 -1.277 RESID 160 (I): H 7.823 7.823 8.304 -0.481 RESID 161 (K): N 117.822 117.822 119.975 -2.153 RESID 161 (K): HA 4.214 4.214 4.137 0.077 RESID 161 (K): C 178.212 178.212 179.365 -1.153 RESID 161 (K): CA 56.516 56.516 58.221 -1.705 RESID 161 (K): CB 29.333 29.333 31.697 -2.364 RESID 161 (K): H 7.435 7.435 8.434 -0.999 RESID 162 (E): N 121.391 121.391 120.005 1.386 RESID 162 (E): HA 3.960 3.960 4.062 -0.102 RESID 162 (E): C 175.978 175.978 178.142 -2.164 RESID 162 (E): CA 55.832 55.832 58.516 -2.684 RESID 162 (E): CB 26.156 26.156 29.328 -3.172 RESID 162 (E): H 8.255 8.255 7.909 0.346 RESID 163 (L): N 116.062 116.062 116.739 -0.677 RESID 163 (L): HA 3.949 3.949 4.028 -0.079 RESID 163 (L): CA 52.671 52.671 55.868 -3.197 RESID 163 (L): CB 39.530 39.530 42.681 -3.151 RESID 163 (L): H 7.833 7.833 8.049 -0.216 RESID 164 (G): N 104.226 104.226 104.815 -0.589 RESID 164 (G): C 171.697 171.697 173.681 -1.984 RESID 164 (G): CA 42.242 42.242 44.843 -2.601 RESID 164 (G): H 7.620 7.620 7.668 -0.048 RESID 165 (F): N 118.516 118.516 117.603 0.913 RESID 165 (F): HA 4.862 4.862 5.004 -0.142 RESID 165 (F): C 171.843 171.843 174.363 -2.520 RESID 165 (F): CA 53.361 53.361 56.707 -3.346 RESID 165 (F): CB 38.621 38.621 42.067 -3.446 RESID 165 (F): H 7.333 7.333 8.291 -0.958 RESID 166 (T): N 116.657 116.657 114.719 1.938 RESID 166 (T): HA 4.138 4.138 4.591 -0.453 RESID 166 (T): C 171.739 171.739 173.336 -1.597 RESID 166 (T): CA 60.154 60.154 60.668 -0.514 RESID 166 (T): CB 67.148 67.148 70.859 -3.711 RESID 166 (T): H 8.514 8.514 8.839 -0.325 RESID 167 (Y): N 127.611 127.611 126.224 1.387 RESID 167 (Y): HA 4.040 4.040 4.737 -0.697 RESID 167 (Y): CA 58.110 58.110 57.251 0.859 RESID 167 (Y): CB 35.312 35.312 38.844 -3.533 RESID 167 (Y): H 8.995 8.995 8.727 0.268 RESID 168 (R): N 126.847 126.847 126.473 0.374 RESID 168 (R): HA 4.472 4.472 4.327 0.145 RESID 168 (R): C 172.971 172.971 174.436 -1.465 RESID 168 (R): CA 49.948 49.948 53.922 -3.974 RESID 168 (R): CB 30.236 30.236 31.671 -1.435 RESID 168 (R): H 7.205 7.205 8.498 -1.293 RESID 169 (I): N 120.147 120.147 117.915 2.232 RESID 169 (I): HA 4.126 4.126 4.366 -0.240 RESID 169 (I): C 172.031 172.031 175.681 -3.650 RESID 169 (I): CA 58.334 58.334 57.128 1.206 RESID 169 (I): CB 32.957 32.957 39.033 -6.077 RESID 169 (I): H 8.351 8.351 7.937 0.414 RESID 170 (P): HA 3.361 3.361 4.090 -0.729 RESID 170 (P): C 174.623 174.623 178.273 -3.650 RESID 170 (P): CA 64.454 64.454 65.045 -0.591 RESID 170 (P): CB 29.329 29.329 31.387 -2.058 RESID 171 (K): N 113.088 113.088 119.134 -6.046 RESID 171 (K): HA 4.295 4.295 4.080 0.215 RESID 171 (K): C 173.347 173.347 178.021 -4.674 RESID 171 (K): CA 55.167 55.167 58.837 -3.670 RESID 171 (K): CB 30.010 30.010 31.913 -1.903 RESID 171 (K): H 8.334 8.334 8.390 -0.056 RESID 172 (K): N 116.602 116.602 117.361 -0.759 RESID 172 (K): HA 4.320 4.320 4.344 -0.024 RESID 172 (K): C 172.867 172.867 175.033 -2.166 RESID 172 (K): CA 51.763 51.763 54.710 -2.947 RESID 172 (K): CB 30.010 30.010 32.625 -2.615 RESID 172 (K): H 7.806 7.806 7.486 0.320 RESID 173 (R): N 121.494 121.494 118.421 3.073 RESID 173 (R): HA 3.404 3.404 3.802 -0.398 RESID 173 (R): C 170.089 170.089 174.922 -4.833 RESID 173 (R): CA 54.713 54.713 57.007 -2.294 RESID 173 (R): CB 26.837 26.837 28.813 -1.976 RESID 173 (R): H 6.852 6.852 7.514 -0.662 N HA C CA CB H RESID 3 (T): 2.847 0.309 -2.413 -1.688 -2.514 0.440 RESID 4 (L): -1.456 -0.138 -3.089 -2.441 -3.983 -0.355 RESID 5 (I): -0.155 0.006 -2.307 -3.385 -1.906 -0.361 RESID 6 (Q): 0.978 0.034 -2.676 -3.316 -1.832 -0.327 RESID 7 (G): -1.535 ----- -4.192 -2.661 ----- -0.157 RESID 8 (K): -2.071 -0.295 -1.713 -1.107 -2.497 0.357 RESID 9 (K): 0.334 0.024 -1.828 -2.339 -2.749 -0.003 RESID 10 (I): 3.940 -1.049 -2.678 -2.286 -3.290 -0.431 RESID 11 (V): -2.229 -0.223 -3.357 -1.791 -2.919 -0.371 RESID 12 (N): -1.760 0.064 ----- -2.516 -2.365 -0.293 RESID 13 (H): 0.547 -0.071 -2.938 -2.087 -0.388 0.222 RESID 14 (L): -3.333 -0.076 -3.400 -3.518 -2.183 -0.353 RESID 15 (R): -2.535 -0.245 -3.932 -1.681 -2.670 -0.830 RESID 16 (S): -5.725 0.235 -1.047 -5.576 -1.988 -0.661 RESID 17 (R): 3.463 -0.008 0.734 -1.347 -1.232 0.269 RESID 18 (L): 1.402 0.322 -1.833 -1.997 -2.444 1.368 RESID 19 (A): 1.855 -0.014 -4.133 -3.114 -0.929 -0.067 RESID 20 (F): -5.821 0.521 -3.343 -2.350 -2.474 -0.220 RESID 21 (E): 0.719 -0.228 -2.501 -1.855 -4.634 -0.981 RESID 22 (Y): -2.424 -0.116 -3.157 -3.186 -2.733 -0.327 RESID 23 (N): 0.425 -0.025 -2.417 -3.023 -3.014 -0.258 RESID 24 (G): -0.916 ----- -3.242 -2.414 ----- -0.286 RESID 25 (Q): -0.930 0.033 -4.077 -3.778 -1.269 -0.427 RESID 26 (L): -0.515 -0.268 -3.413 -2.765 -3.543 -0.159 RESID 27 (I): 4.515 -0.241 -1.763 -2.403 -4.703 -0.061 RESID 28 (K): -2.051 -0.268 -1.788 -1.551 -2.414 -0.292 RESID 29 (I): 4.422 -0.394 -1.359 -2.201 -3.174 -0.631 RESID 30 (L): 6.944 -1.447 ----- -0.298 -4.327 0.868 RESID 31 (S): 2.890 -0.183 ----- -2.166 -2.967 -0.002 RESID 32 (K): -2.860 0.058 -3.785 -3.106 -3.552 -0.298 RESID 33 (N): 4.581 0.057 -0.880 -3.623 -5.004 0.128 RESID 34 (I): -0.895 -0.186 -1.421 -2.253 -3.776 -0.003 RESID 35 (V): 1.071 -0.056 -1.998 -2.509 -1.032 0.509 RESID 36 (A): -2.040 -0.011 -2.429 -1.574 -2.694 0.118 RESID 37 (V): -4.575 -0.007 -2.570 -2.421 -3.863 -0.291 RESID 38 (G): -4.114 ----- -2.652 -2.020 ----- 0.093 RESID 39 (S): -2.102 0.059 ----- -2.504 -3.008 -0.378 RESID 40 (L): 2.894 -0.109 -0.356 -0.099 -0.350 0.187 RESID 41 (R): 3.175 -0.211 -3.931 -1.821 -3.819 -0.728 RESID 42 (R): -3.240 -0.871 -5.393 0.250 -2.288 -0.593 RESID 43 (E): -2.489 -0.306 -1.569 -2.883 -4.008 -0.445 RESID 44 (E): -0.192 -0.148 -4.779 -1.117 -4.791 -0.579 RESID 45 (K): -5.599 -0.373 -2.304 -0.657 -2.466 -0.604 RESID 46 (M): -1.928 0.307 -2.862 -4.988 -5.787 -0.065 RESID 47 (L): 0.564 0.072 -3.122 -4.741 -4.368 0.509 RESID 48 (N): 5.365 -0.202 -2.310 -0.861 -4.898 1.326 RESID 49 (D): 2.346 -0.828 ----- -3.744 -4.882 0.088 RESID 50 (V): -3.590 -0.275 -4.673 -1.583 -3.646 -0.856 RESID 51 (D): -0.347 -0.147 ----- -3.120 -3.308 0.164 RESID 52 (L): 0.280 -0.086 -4.883 -3.673 -1.267 0.192 RESID 53 (L): -0.346 0.065 ----- -4.081 -0.011 0.287 RESID 54 (I): 1.562 0.198 -3.091 -4.080 -1.422 0.066 RESID 55 (I): -2.367 0.175 -2.182 -5.354 -5.010 0.412 RESID 56 (V): 3.769 -0.311 ----- -1.872 -3.340 0.307 RESID 57 (P): ----- -0.082 -2.239 -1.407 -2.110 ----- RESID 58 (E): -3.416 0.249 -3.010 -2.961 -2.674 -1.016 RESID 59 (K): 0.276 -0.110 -1.549 -2.150 -2.971 0.065 RESID 60 (K): -2.572 0.260 -3.953 -2.267 -2.250 1.051 RESID 61 (L): -2.758 0.662 -3.775 -4.643 -1.716 -0.347 RESID 62 (L): -0.041 -0.093 ----- -1.345 -2.765 -0.479 RESID 63 (K): -3.916 -0.145 -5.719 -3.276 -3.343 0.541 RESID 64 (H): -2.010 0.019 -3.052 -3.671 0.206 0.008 RESID 65 (V): 2.062 -0.477 -2.770 -0.552 -2.667 -0.194 RESID 66 (L): -6.150 0.024 -1.870 -2.502 -4.763 1.337 RESID 67 (P): ----- 0.207 -3.398 -2.243 -3.055 ----- RESID 68 (N): -3.141 0.277 ----- -3.925 -3.370 -1.083 RESID 69 (I): 0.057 0.116 -2.201 -2.912 -4.867 -1.493 RESID 70 (R): -2.060 0.284 -1.706 -3.282 -4.543 -0.184 RESID 71 (I): -2.077 -0.133 -3.067 -2.067 -5.105 -1.124 RESID 72 (K): 1.438 -0.025 -2.317 -2.155 -1.681 -0.028 RESID 73 (G): 0.726 ----- -2.710 -1.798 ----- 0.137 RESID 74 (L): -0.308 0.301 -2.132 -2.712 -3.639 -0.068 RESID 75 (S): 1.513 -0.029 -3.251 -2.401 -2.887 0.472 RESID 76 (F): -1.357 -0.077 -3.782 -2.330 -2.158 0.137 RESID 77 (S): 0.102 -0.239 ----- -3.370 -1.920 -0.090 RESID 78 (V): -0.262 -0.159 -1.757 -1.716 -3.074 0.295 RESID 79 (K): 1.016 -0.381 -0.506 -0.297 -6.863 -0.045 RESID 80 (V): -4.983 -0.048 ----- -1.963 -2.680 -0.831 RESID 81 (C): 0.269 -0.033 -4.201 -0.921 -4.395 -0.012 RESID 82 (G): 3.903 ----- -5.755 -5.072 ----- -0.385 RESID 83 (E): -4.012 -0.413 -1.719 -0.405 -2.046 -0.208 RESID 84 (R): -4.065 0.325 -2.175 -4.175 -1.935 0.316 RESID 85 (K): -0.799 0.589 -3.523 -3.189 -1.523 -1.102 RESID 86 (C): 8.911 0.172 -4.844 -4.433 -2.860 0.969 RESID 87 (V): 4.987 0.060 -1.982 -1.925 -3.612 -0.393 RESID 88 (L): 2.400 -0.067 -1.653 -3.693 -4.594 0.355 RESID 89 (F): -4.201 0.180 0.442 -2.673 -5.497 0.108 RESID 90 (I): -1.073 -0.084 -2.452 -3.015 -3.577 0.430 RESID 91 (E): -2.154 -0.026 -1.707 -2.826 -6.101 -0.973 RESID 92 (W): 2.302 -0.331 -2.704 -3.738 -3.086 0.542 RESID 93 (E): 3.877 -0.501 -2.715 -2.633 -3.657 -0.290 RESID 94 (K): -2.773 -0.245 -3.457 -2.057 -3.692 0.188 RESID 95 (K): 1.493 0.050 -2.978 -3.043 -2.479 0.298 RESID 96 (T): 1.891 0.183 -1.481 -1.205 -4.150 0.041 RESID 97 (Y): 3.001 0.036 -3.742 -3.442 -2.553 -0.143 RESID 98 (Q): 2.922 -0.288 -4.113 -2.072 -3.268 -0.427 RESID 99 (L): 3.722 -0.179 -4.439 -3.377 -2.068 -0.096 RESID 100 (D): 1.127 0.303 ----- -4.066 -2.876 0.052 RESID 101 (L): -1.147 -0.120 -2.428 -3.727 -2.817 0.592 RESID 102 (F): 0.188 0.332 ----- -4.341 -3.256 0.041 RESID 103 (T): -8.688 0.831 -1.922 -5.648 -0.079 -0.948 RESID 104 (A): -7.659 -0.352 -2.071 -2.421 -1.800 -0.605 RESID 105 (L): 0.390 -0.230 -5.984 -1.957 -3.773 -0.634 RESID 106 (A): 0.943 -0.191 0.425 -0.973 -3.106 -0.140 RESID 107 (E): 1.169 0.179 -2.053 -1.379 -3.037 1.063 RESID 108 (E): -3.374 0.411 ----- -3.979 -1.732 -0.138 RESID 109 (K): -2.310 -0.086 -6.975 -1.283 -1.550 -0.035 RESID 110 (P): ----- -0.443 -4.758 -2.124 -3.499 ----- RESID 111 (Y): -4.698 -0.472 -1.515 -3.383 -3.604 -1.349 RESID 112 (A): 1.685 -0.213 -3.470 -2.811 -1.977 -0.253 RESID 113 (I): 0.141 -0.600 -3.068 0.664 -1.044 0.602 RESID 114 (F): 0.151 0.303 -1.618 -1.540 -0.988 -0.403 RESID 115 (H): -0.850 0.029 -2.782 -1.888 -0.291 0.300 RESID 116 (F): -4.885 0.004 -1.880 -2.299 -3.187 0.281 RESID 117 (T): 0.893 0.222 ----- -3.206 -3.828 0.053 RESID 118 (G): 0.664 ----- -4.292 -3.618 ----- -1.325 RESID 119 (P): ----- 0.092 -1.834 -1.948 -0.340 ----- RESID 120 (V): -4.267 -0.383 -2.346 -0.060 -3.370 0.812 RESID 121 (S): -2.201 -0.255 ----- -2.960 -3.683 0.040 RESID 122 (Y): 1.426 0.016 -3.789 -4.234 -1.204 -1.169 RESID 123 (L): -2.246 -0.082 -1.977 -3.078 -3.255 0.391 RESID 124 (I): -1.320 0.014 -2.397 -2.250 -2.062 0.271 RESID 125 (R): 1.902 0.092 -2.143 -1.581 -2.220 -0.649 RESID 126 (I): 1.529 0.061 -5.816 -3.543 -3.592 0.055 RESID 127 (R): -1.797 -0.024 -1.394 -1.931 -2.317 0.414 RESID 128 (A): 1.258 0.043 -2.031 -2.445 -3.018 0.018 RESID 129 (A): -0.576 0.159 -1.248 -2.840 -2.978 -0.391 RESID 130 (L): -0.113 0.154 -2.424 -3.513 -3.094 -0.326 RESID 131 (K): 1.318 0.035 -1.729 -2.164 -2.373 0.217 RESID 132 (K): 0.209 -0.039 -4.025 -1.758 -2.585 -0.391 RESID 133 (K): -0.165 0.064 -4.342 -3.572 -2.100 -0.288 RESID 134 (N): -2.844 -0.060 -2.293 -2.156 -2.926 0.244 RESID 135 (Y): -2.918 0.341 -0.535 -3.488 -4.027 -0.868 RESID 136 (K): 0.528 -0.182 -3.608 -2.596 -3.392 0.446 RESID 137 (L): -0.486 0.620 -2.403 -4.261 -0.069 0.136 RESID 138 (N): 4.155 -0.252 -3.456 -3.411 -6.747 0.333 RESID 139 (Q): -2.752 -0.587 -4.085 -3.749 -4.964 0.595 RESID 140 (Y): 6.967 0.064 ----- -3.172 -3.520 1.250 RESID 141 (G): 1.202 ----- -6.547 -3.344 ----- -0.213 RESID 142 (L): -0.692 -0.336 -5.237 -2.991 -3.203 -1.194 RESID 143 (F): 0.316 -0.074 -2.454 -3.181 -0.723 -0.140 RESID 144 (K): -2.994 0.516 -2.861 -2.770 -0.268 -0.075 RESID 145 (N): 1.356 0.006 ----- -3.265 -2.897 0.202 RESID 146 (Q): -3.436 -0.574 ----- -1.569 -5.826 0.561 RESID 147 (T): -2.742 -0.091 -2.653 -2.815 -2.367 -0.428 RESID 148 (L): 0.241 -0.966 -1.819 -1.675 -2.950 -0.047 RESID 149 (V): 3.074 -0.419 -1.883 -1.721 -5.136 -0.151 RESID 150 (P): ----- 0.037 -2.453 -2.653 -5.458 ----- RESID 151 (L): 7.691 -0.392 -1.611 -1.972 0.297 -0.328 RESID 152 (K): 4.578 0.067 -3.142 -3.929 -4.715 0.644 RESID 153 (I): -2.234 0.157 -0.814 -3.239 -0.716 -0.491 RESID 154 (T): -4.038 -0.058 ----- -1.420 -0.801 0.995 RESID 155 (T): -5.150 0.302 -2.276 -3.915 -1.145 0.279 RESID 156 (E): -0.138 -0.158 ----- -3.564 -2.339 0.500 RESID 157 (K): 1.303 -0.019 -3.022 -1.355 -1.724 -0.080 RESID 158 (E): -1.969 -0.215 -2.794 -2.740 -1.318 -0.435 RESID 159 (L): -1.195 -0.307 -4.707 -2.353 -3.313 -0.432 RESID 160 (I): 0.933 -0.328 -3.572 -2.284 -1.277 -0.481 RESID 161 (K): -2.153 0.077 -1.153 -1.705 -2.364 -0.999 RESID 162 (E): 1.386 -0.102 -2.164 -2.684 -3.172 0.346 RESID 163 (L): -0.677 -0.079 ----- -3.197 -3.151 -0.216 RESID 164 (G): -0.589 ----- -1.984 -2.601 ----- -0.048 RESID 165 (F): 0.913 -0.142 -2.520 -3.346 -3.446 -0.958 RESID 166 (T): 1.938 -0.453 -1.597 -0.514 -3.711 -0.325 RESID 167 (Y): 1.387 -0.697 ----- 0.859 -3.533 0.268 RESID 168 (R): 0.374 0.145 -1.465 -3.974 -1.435 -1.293 RESID 169 (I): 2.232 -0.240 -3.650 1.206 -6.077 0.414 RESID 170 (P): ----- -0.729 -3.650 -0.591 -2.058 ----- RESID 171 (K): -6.046 0.215 -4.674 -3.670 -1.903 -0.056 RESID 172 (K): -0.759 -0.024 -2.166 -2.947 -2.615 0.320 RESID 173 (R): 3.073 -0.398 -4.833 -2.294 -1.976 -0.662 DATA CS_STAT_INFO N RMS: 2.957 ppm Count: 166 Average Difference: 0.270 +/- 2.954 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 180 Average Difference: 0.077 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 3.109 ppm Count: 148 Average Difference: 2.808 +/- 1.338 ppm DATA CS_STAT_INFO CA RMS: 2.816 ppm Count: 172 Average Difference: 2.552 +/- 1.195 ppm DATA CS_STAT_INFO CB RMS: 3.196 ppm Count: 164 Average Difference: 2.870 +/- 1.409 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 166 Average Difference: 0.083 +/- 0.555 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.190 121.190 120.012 1.178 RESID 2 (L): HA 4.872 4.872 4.903 -0.031 RESID 2 (L): C 171.175 171.175 175.942 -4.767 RESID 2 (L): CA 51.936 51.936 54.414 -2.478 RESID 2 (L): CB 40.888 40.888 43.483 -2.595 RESID 2 (L): H 9.067 9.067 7.870 1.197 RESID 3 (T): N 112.138 112.138 110.457 1.681 RESID 3 (T): HA 4.942 4.942 4.785 0.157 RESID 3 (T): C 172.982 172.982 175.494 -2.512 RESID 3 (T): CA 58.402 58.402 59.184 -0.781 RESID 3 (T): CB 68.621 68.621 72.002 -3.381 RESID 3 (T): H 8.542 8.542 7.718 0.824 RESID 4 (L): N 121.822 121.822 122.561 -0.739 RESID 4 (L): HA 3.981 3.981 4.127 -0.145 RESID 4 (L): C 175.540 175.540 178.576 -3.036 RESID 4 (L): CA 55.906 55.906 58.316 -2.410 RESID 4 (L): CB 37.757 37.757 41.289 -3.532 RESID 4 (L): H 7.674 7.674 8.296 -0.622 RESID 5 (I): N 114.871 114.871 118.114 -3.243 RESID 5 (I): HA 3.699 3.699 3.707 -0.008 RESID 5 (I): C 175.606 175.606 177.630 -2.024 RESID 5 (I): CA 61.459 61.459 63.892 -2.433 RESID 5 (I): CB 35.073 35.073 37.589 -2.516 RESID 5 (I): H 7.698 7.698 8.109 -0.411 RESID 6 (Q): N 121.263 121.263 119.134 2.129 RESID 6 (Q): HA 4.026 4.026 4.053 -0.027 RESID 6 (Q): C 175.895 175.895 178.739 -2.844 RESID 6 (Q): CA 56.026 56.026 58.974 -2.948 RESID 6 (Q): CB 26.426 26.426 28.023 -1.597 RESID 6 (Q): H 7.724 7.724 7.803 -0.079 RESID 7 (G): N 106.718 106.718 107.639 -0.921 RESID 7 (G): C 172.052 172.052 176.091 -4.039 RESID 7 (G): CA 44.696 44.696 47.151 -2.455 RESID 7 (G): H 8.613 8.613 8.868 -0.255 RESID 8 (K): N 120.263 120.263 122.466 -2.203 RESID 8 (K): HA 3.764 3.764 4.084 -0.320 RESID 8 (K): C 176.772 176.772 178.452 -1.680 RESID 8 (K): CA 57.835 57.835 58.703 -0.868 RESID 8 (K): CB 29.780 29.780 32.052 -2.272 RESID 8 (K): H 8.402 8.402 7.959 0.443 RESID 9 (K): N 120.310 120.310 120.149 0.161 RESID 9 (K): HA 4.004 4.004 4.048 -0.044 RESID 9 (K): C 177.064 177.064 178.886 -1.822 RESID 9 (K): CA 57.266 57.266 59.906 -2.640 RESID 9 (K): CB 29.788 29.788 32.493 -2.705 RESID 9 (K): H 7.853 7.853 7.896 -0.043 RESID 10 (I): N 121.456 121.456 117.303 4.153 RESID 10 (I): HA 2.761 2.761 3.573 -0.812 RESID 10 (I): C 175.080 175.080 177.526 -2.446 RESID 10 (I): CA 62.706 62.706 64.940 -2.234 RESID 10 (I): CB 34.328 34.328 37.699 -3.371 RESID 10 (I): H 7.932 7.932 8.418 -0.486 RESID 11 (V): N 119.577 119.577 121.440 -1.863 RESID 11 (V): HA 3.172 3.172 3.524 -0.352 RESID 11 (V): C 174.412 174.412 178.114 -3.702 RESID 11 (V): CA 65.427 65.427 66.225 -0.798 RESID 11 (V): CB 28.364 28.364 30.452 -2.088 RESID 11 (V): H 8.082 8.082 8.453 -0.371 RESID 12 (N): N 115.867 115.867 117.837 -1.970 RESID 12 (N): HA 4.289 4.289 4.240 0.049 RESID 12 (N): CA 53.756 53.756 56.730 -2.974 RESID 12 (N): CB 35.670 35.670 38.509 -2.839 RESID 12 (N): H 7.879 7.879 8.150 -0.271 RESID 13 (H): N 119.426 119.426 118.859 0.567 RESID 13 (H): HA 4.228 4.228 4.335 -0.107 RESID 13 (H): C 175.080 175.080 177.859 -2.779 RESID 13 (H): CA 56.816 56.816 59.710 -2.894 RESID 13 (H): CB 29.333 29.333 30.125 -0.792 RESID 13 (H): H 7.838 7.838 7.859 -0.021 RESID 14 (L): N 115.777 115.777 120.128 -4.351 RESID 14 (L): HA 3.794 3.794 3.929 -0.135 RESID 14 (L): C 176.396 176.396 178.299 -1.903 RESID 14 (L): CA 54.433 54.433 57.959 -3.526 RESID 14 (L): CB 39.472 39.472 41.662 -2.190 RESID 14 (L): H 8.381 8.381 8.611 -0.230 RESID 15 (R): N 115.213 115.213 115.307 -0.094 RESID 15 (R): HA 3.842 3.842 4.232 -0.390 RESID 15 (R): C 173.493 173.493 179.016 -5.523 RESID 15 (R): CA 57.495 57.495 56.762 0.733 RESID 15 (R): CB 27.320 27.320 30.267 -2.947 RESID 15 (R): H 7.946 7.946 8.291 -0.345 RESID 16 (S): N 108.680 108.680 114.606 -5.926 RESID 16 (S): HA 4.808 4.808 4.240 0.568 RESID 16 (S): C 173.431 173.431 174.873 -1.442 RESID 16 (S): CA 54.776 54.776 60.257 -5.481 RESID 16 (S): CB 61.538 61.538 62.956 -1.418 RESID 16 (S): H 7.020 7.020 7.934 -0.914 RESID 17 (R): N 122.175 122.175 117.323 4.852 RESID 17 (R): HA 4.490 4.490 4.506 -0.016 RESID 17 (R): C 175.623 175.623 175.191 0.432 RESID 17 (R): CA 54.094 54.094 54.690 -0.596 RESID 17 (R): CB 30.153 30.153 31.252 -1.099 RESID 17 (R): H 7.806 7.806 7.646 0.160 RESID 18 (L): N 121.998 121.998 121.351 0.647 RESID 18 (L): HA 4.951 4.951 4.426 0.525 RESID 18 (L): C 173.577 173.577 175.501 -1.924 RESID 18 (L): CA 52.393 52.393 54.905 -2.512 RESID 18 (L): CB 41.783 41.783 43.516 -1.733 RESID 18 (L): H 8.806 8.806 7.408 1.398 RESID 19 (A): N 125.776 125.776 124.904 0.872 RESID 19 (A): HA 5.036 5.036 5.063 -0.027 RESID 19 (A): C 171.092 171.092 175.217 -4.125 RESID 19 (A): CA 48.551 48.551 51.667 -3.116 RESID 19 (A): CB 21.215 21.215 22.278 -1.063 RESID 19 (A): H 8.684 8.684 8.660 0.024 RESID 20 (F): N 113.856 113.856 120.070 -6.214 RESID 20 (F): HA 5.479 5.479 5.001 0.478 RESID 20 (F): C 169.797 169.797 173.060 -3.263 RESID 20 (F): CA 53.416 53.416 55.852 -2.436 RESID 20 (F): CB 39.770 39.770 41.986 -2.216 RESID 20 (F): H 8.827 8.827 9.124 -0.297 RESID 21 (E): N 122.295 122.295 121.057 1.238 RESID 21 (E): HA 4.908 4.908 5.117 -0.209 RESID 21 (E): C 172.052 172.052 174.598 -2.546 RESID 21 (E): CA 52.621 52.621 55.283 -2.662 RESID 21 (E): CB 28.960 28.960 33.206 -4.246 RESID 21 (E): H 7.853 7.853 8.989 -1.136 RESID 22 (Y): N 125.594 125.594 125.443 0.151 RESID 22 (Y): HA 4.738 4.738 4.868 -0.130 RESID 22 (Y): C 172.070 172.070 175.163 -3.093 RESID 22 (Y): CA 53.301 53.301 56.490 -3.189 RESID 22 (Y): CB 38.353 38.353 41.072 -2.719 RESID 22 (Y): H 8.847 8.847 9.224 -0.377 RESID 23 (N): N 127.898 127.898 126.874 1.024 RESID 23 (N): HA 4.039 4.039 4.149 -0.110 RESID 23 (N): C 172.679 172.679 175.113 -2.434 RESID 23 (N): CA 50.694 50.694 53.882 -3.188 RESID 23 (N): CB 34.179 34.179 37.500 -3.321 RESID 23 (N): H 8.991 8.991 9.150 -0.159 RESID 24 (G): N 103.320 103.320 103.109 0.211 RESID 24 (G): C 170.925 170.925 173.769 -2.844 RESID 24 (G): CA 42.653 42.653 44.961 -2.308 RESID 24 (G): H 8.586 8.586 8.213 0.373 RESID 25 (Q): N 119.296 119.296 119.840 -0.544 RESID 25 (Q): HA 4.505 4.505 4.527 -0.022 RESID 25 (Q): C 170.942 170.942 174.846 -3.904 RESID 25 (Q): CA 50.922 50.922 54.368 -3.446 RESID 25 (Q): CB 28.886 28.886 30.363 -1.477 RESID 25 (Q): H 7.625 7.625 8.023 -0.398 RESID 26 (L): N 124.194 124.194 124.781 -0.587 RESID 26 (L): HA 4.391 4.391 4.537 -0.146 RESID 26 (L): C 173.159 173.159 176.519 -3.360 RESID 26 (L): CA 51.717 51.717 54.705 -2.988 RESID 26 (L): CB 39.248 39.248 43.041 -3.793 RESID 26 (L): H 8.450 8.450 8.658 -0.208 RESID 27 (I): N 130.251 130.251 125.384 4.867 RESID 27 (I): HA 3.932 3.932 4.247 -0.315 RESID 27 (I): C 172.407 172.407 173.986 -1.579 RESID 27 (I): CA 57.041 57.041 59.804 -2.763 RESID 27 (I): CB 33.955 33.955 39.130 -5.176 RESID 27 (I): H 8.914 8.914 8.993 -0.079 RESID 28 (K): N 125.650 125.650 127.397 -1.747 RESID 28 (K): HA 4.057 4.057 4.384 -0.327 RESID 28 (K): C 173.952 173.952 175.962 -2.010 RESID 28 (K): CA 54.553 54.553 56.415 -1.862 RESID 28 (K): CB 30.004 30.004 32.771 -2.767 RESID 28 (K): H 8.231 8.231 8.411 -0.180 RESID 29 (I): N 125.802 125.802 119.958 5.844 RESID 29 (I): HA 4.176 4.176 4.552 -0.376 RESID 29 (I): C 173.075 173.075 174.449 -1.374 RESID 29 (I): CA 57.949 57.949 60.032 -2.083 RESID 29 (I): CB 35.222 35.222 39.652 -4.430 RESID 29 (I): H 8.082 8.082 8.743 -0.661 RESID 30 (L): N 128.750 128.750 120.684 8.066 RESID 30 (L): HA 4.259 4.259 5.271 -1.012 RESID 30 (L): CA 52.280 52.280 52.874 -0.594 RESID 30 (L): CB 39.323 39.323 43.631 -4.308 RESID 30 (L): H 8.980 8.980 8.101 0.879 RESID 31 (S): N 117.327 117.327 113.685 3.642 RESID 31 (S): HA 4.139 4.139 4.241 -0.102 RESID 31 (S): CA 58.966 58.966 60.981 -2.015 RESID 31 (S): CB 60.122 60.122 63.012 -2.890 RESID 31 (S): H 8.651 8.651 8.782 -0.131 RESID 32 (K): N 115.443 115.443 118.304 -2.861 RESID 32 (K): HA 4.219 4.219 4.121 0.098 RESID 32 (K): C 173.389 173.389 177.208 -3.819 RESID 32 (K): CA 55.003 55.003 58.268 -3.265 RESID 32 (K): CB 28.513 28.513 32.044 -3.531 RESID 32 (K): H 8.055 8.055 8.114 -0.059 RESID 33 (N): N 118.614 118.614 114.325 4.289 RESID 33 (N): HA 4.907 4.907 4.857 0.050 RESID 33 (N): C 173.322 173.322 174.111 -0.789 RESID 33 (N): CA 49.679 49.679 54.056 -4.377 RESID 33 (N): CB 36.117 36.117 41.748 -5.631 RESID 33 (N): H 7.952 7.952 7.933 0.019 RESID 34 (I): N 119.203 119.203 120.505 -1.302 RESID 34 (I): HA 4.789 4.789 4.375 0.414 RESID 34 (I): C 172.867 172.867 174.515 -1.648 RESID 34 (I): CA 58.169 58.169 60.645 -2.475 RESID 34 (I): CB 37.310 37.310 39.526 -2.216 RESID 34 (I): H 7.425 7.425 7.484 -0.059 RESID 35 (V): N 128.698 128.698 128.520 0.178 RESID 35 (V): HA 4.346 4.346 4.320 0.026 RESID 35 (V): C 172.386 172.386 174.459 -2.073 RESID 35 (V): CA 57.727 57.727 60.409 -2.682 RESID 35 (V): CB 32.986 32.986 33.560 -0.574 RESID 35 (V): H 9.546 9.546 8.720 0.826 RESID 36 (A): N 129.945 129.945 131.828 -1.883 RESID 36 (A): HA 4.573 4.573 4.633 -0.060 RESID 36 (A): C 174.036 174.036 176.966 -2.930 RESID 36 (A): CA 50.355 50.355 51.807 -1.452 RESID 36 (A): CB 16.239 16.239 19.638 -3.399 RESID 36 (A): H 8.742 8.742 8.488 0.254 RESID 37 (V): N 116.124 116.124 120.299 -4.175 RESID 37 (V): HA 4.558 4.558 4.458 0.100 RESID 37 (V): C 172.240 172.240 174.224 -1.984 RESID 37 (V): CA 57.153 57.153 60.063 -2.910 RESID 37 (V): CB 30.302 30.302 34.675 -4.373 RESID 37 (V): H 8.395 8.395 8.871 -0.476 RESID 38 (G): N 108.362 108.362 110.819 -2.457 RESID 38 (G): C 171.906 171.906 174.826 -2.920 RESID 38 (G): CA 43.561 43.561 45.580 -2.019 RESID 38 (G): H 8.191 8.191 7.959 0.232 RESID 39 (S): N 116.236 116.236 117.484 -1.248 RESID 39 (S): HA 4.274 4.274 4.234 0.040 RESID 39 (S): CA 58.288 58.288 62.207 -3.919 RESID 39 (S): CB 60.047 60.047 62.962 -2.915 RESID 39 (S): H 8.284 8.284 8.735 -0.451 RESID 40 (L): N 122.630 122.630 122.758 -0.128 RESID 40 (L): HA 4.074 4.074 4.144 -0.070 RESID 40 (L): C 178.212 178.212 178.488 -0.276 RESID 40 (L): CA 56.705 56.705 57.879 -1.173 RESID 40 (L): CB 39.994 39.994 41.068 -1.073 RESID 40 (L): H 8.456 8.456 8.267 0.189 RESID 41 (R): N 121.383 121.383 118.299 3.084 RESID 41 (R): HA 3.951 3.951 4.160 -0.209 RESID 41 (R): C 174.245 174.245 178.278 -4.033 RESID 41 (R): CA 56.250 56.250 58.115 -1.865 RESID 41 (R): CB 26.649 26.649 30.239 -3.590 RESID 41 (R): H 6.917 6.917 7.506 -0.589 RESID 42 (R): N 112.879 112.879 118.036 -5.157 RESID 42 (R): HA 3.627 3.627 4.279 -0.652 RESID 42 (R): C 170.006 170.006 175.235 -5.229 RESID 42 (R): CA 54.777 54.777 56.780 -2.003 RESID 42 (R): CB 27.544 27.544 30.591 -3.047 RESID 42 (R): H 6.954 6.954 7.582 -0.628 RESID 43 (E): N 112.553 112.553 114.308 -1.755 RESID 43 (E): HA 3.642 3.642 4.021 -0.379 RESID 43 (E): C 173.159 173.159 175.133 -1.974 RESID 43 (E): CA 54.323 54.323 57.286 -2.963 RESID 43 (E): CB 23.369 23.369 27.262 -3.893 RESID 43 (E): H 7.721 7.721 7.822 -0.101 RESID 44 (E): N 119.124 119.124 119.117 0.007 RESID 44 (E): HA 4.121 4.121 4.387 -0.266 RESID 44 (E): C 172.115 172.115 177.069 -4.954 RESID 44 (E): CA 54.889 54.889 55.066 -0.177 RESID 44 (E): CB 26.202 26.202 30.654 -4.452 RESID 44 (E): H 7.264 7.264 8.089 -0.825 RESID 45 (K): N 115.473 115.473 121.158 -5.685 RESID 45 (K): HA 3.839 3.839 4.157 -0.318 RESID 45 (K): C 174.871 174.871 176.672 -1.801 RESID 45 (K): CA 57.154 57.154 58.754 -1.600 RESID 45 (K): CB 30.451 30.451 33.173 -2.723 RESID 45 (K): H 7.949 7.949 8.670 -0.721 RESID 46 (M): N 115.233 115.233 116.598 -1.365 RESID 46 (M): HA 5.105 5.105 4.889 0.216 RESID 46 (M): C 171.363 171.363 174.123 -2.760 RESID 46 (M): CA 49.675 49.675 54.780 -5.105 RESID 46 (M): CB 31.569 31.569 36.041 -4.472 RESID 46 (M): H 7.650 7.650 7.358 0.292 RESID 47 (L): N 120.733 120.733 120.827 -0.094 RESID 47 (L): HA 4.759 4.759 4.982 -0.223 RESID 47 (L): C 171.364 171.364 174.945 -3.581 RESID 47 (L): CA 49.498 49.498 53.227 -3.729 RESID 47 (L): CB 41.335 41.335 44.629 -3.293 RESID 47 (L): H 9.479 9.479 8.629 0.850 RESID 48 (N): N 123.092 123.092 119.025 4.067 RESID 48 (N): HA 4.530 4.530 4.589 -0.059 RESID 48 (N): C 171.112 171.112 174.574 -3.462 RESID 48 (N): CA 53.078 53.078 55.999 -2.921 RESID 48 (N): CB 35.744 35.744 39.487 -3.744 RESID 48 (N): H 10.097 10.097 8.833 1.264 RESID 49 (D): N 119.467 119.467 115.596 3.871 RESID 49 (D): HA 4.250 4.250 4.959 -0.709 RESID 49 (D): CA 48.890 48.890 52.500 -3.610 RESID 49 (D): CB 38.801 38.801 43.355 -4.554 RESID 49 (D): H 7.760 7.760 7.818 -0.058 RESID 50 (V): N 117.395 117.395 121.135 -3.740 RESID 50 (V): HA 4.072 4.072 4.206 -0.134 RESID 50 (V): C 170.089 170.089 174.882 -4.793 RESID 50 (V): CA 59.990 59.990 61.995 -2.005 RESID 50 (V): CB 30.451 30.451 32.240 -1.789 RESID 50 (V): H 7.772 7.772 8.440 -0.668 RESID 51 (D): N 126.344 126.344 127.967 -1.623 RESID 51 (D): HA 5.450 5.450 5.572 -0.122 RESID 51 (D): CA 50.585 50.585 53.213 -2.628 RESID 51 (D): CB 40.739 40.739 44.035 -3.296 RESID 51 (D): H 8.604 8.604 8.185 0.419 RESID 52 (L): N 123.955 123.955 117.221 6.734 RESID 52 (L): HA 4.793 4.793 5.204 -0.411 RESID 52 (L): C 170.298 170.298 174.785 -4.487 RESID 52 (L): CA 50.698 50.698 54.398 -3.700 RESID 52 (L): CB 43.572 43.572 45.279 -1.707 RESID 52 (L): H 9.454 9.454 8.557 0.897 RESID 53 (L): N 125.210 125.210 118.984 6.226 RESID 53 (L): HA 4.799 4.799 5.286 -0.487 RESID 53 (L): CA 50.591 50.591 53.194 -2.603 RESID 53 (L): CB 42.901 42.901 43.879 -0.978 RESID 53 (L): H 9.083 9.083 8.803 0.280 RESID 54 (I): N 127.066 127.066 124.406 2.660 RESID 54 (I): HA 4.813 4.813 4.867 -0.054 RESID 54 (I): C 172.261 172.261 174.532 -2.271 RESID 54 (I): CA 56.475 56.475 59.635 -3.160 RESID 54 (I): CB 37.012 37.012 40.235 -3.223 RESID 54 (I): H 9.297 9.297 8.939 0.358 RESID 55 (I): N 127.251 127.251 128.329 -1.078 RESID 55 (I): HA 4.679 4.679 4.719 -0.040 RESID 55 (I): C 172.867 172.867 174.716 -1.849 RESID 55 (I): CA 55.457 55.457 59.993 -4.536 RESID 55 (I): CB 32.864 32.864 38.177 -5.313 RESID 55 (I): H 9.243 9.243 8.492 0.751 RESID 56 (V): N 129.261 129.261 124.786 4.475 RESID 56 (V): HA 4.294 4.294 4.589 -0.295 RESID 56 (V): CA 56.583 56.583 58.545 -1.962 RESID 56 (V): CB 30.675 30.675 34.950 -4.274 RESID 56 (V): H 9.175 9.175 8.565 0.610 RESID 57 (P): HA 4.345 4.345 4.424 -0.079 RESID 57 (P): C 173.728 173.728 175.852 -2.124 RESID 57 (P): CA 62.249 62.249 63.548 -1.299 RESID 57 (P): CB 30.015 30.015 32.103 -2.088 RESID 58 (E): N 113.921 113.921 117.744 -3.823 RESID 58 (E): HA 4.729 4.729 4.482 0.247 RESID 58 (E): C 173.180 173.180 175.888 -2.708 RESID 58 (E): CA 51.987 51.987 55.388 -3.401 RESID 58 (E): CB 29.787 29.787 32.292 -2.505 RESID 58 (E): H 6.736 6.736 7.796 -1.060 RESID 59 (K): N 126.244 126.244 125.059 1.185 RESID 59 (K): HA 3.840 3.840 3.925 -0.085 RESID 59 (K): C 176.304 176.304 178.153 -1.849 RESID 59 (K): CA 57.420 57.420 60.344 -2.924 RESID 59 (K): CB 29.558 29.558 32.537 -2.979 RESID 59 (K): H 8.921 8.921 8.824 0.097 RESID 60 (K): N 117.478 117.478 119.462 -1.984 RESID 60 (K): HA 4.180 4.180 3.914 0.266 RESID 60 (K): C 174.224 174.224 177.854 -3.630 RESID 60 (K): CA 55.838 55.838 59.275 -3.437 RESID 60 (K): CB 28.886 28.886 31.535 -2.649 RESID 60 (K): H 8.956 8.956 8.056 0.900 RESID 61 (L): N 115.179 115.179 117.519 -2.340 RESID 61 (L): HA 4.181 4.181 3.376 0.805 RESID 61 (L): C 175.686 175.686 179.051 -3.365 RESID 61 (L): CA 52.429 52.429 56.818 -4.389 RESID 61 (L): CB 39.397 39.397 41.164 -1.767 RESID 61 (L): H 7.313 7.313 7.656 -0.343 RESID 62 (L): N 119.327 119.327 119.387 -0.060 RESID 62 (L): HA 3.760 3.760 3.860 -0.100 RESID 62 (L): CA 56.715 56.715 57.990 -1.275 RESID 62 (L): CB 39.077 39.077 41.759 -2.682 RESID 62 (L): H 7.326 7.326 7.602 -0.276 RESID 63 (K): N 114.038 114.038 117.709 -3.671 RESID 63 (K): HA 3.924 3.924 3.970 -0.046 RESID 63 (K): C 172.679 172.679 178.641 -5.962 RESID 63 (K): CA 55.159 55.159 58.622 -3.463 RESID 63 (K): CB 28.886 28.886 32.256 -3.370 RESID 63 (K): H 8.123 8.123 7.570 0.553 RESID 64 (H): N 114.797 114.797 118.252 -3.455 RESID 64 (H): HA 4.466 4.466 4.300 0.166 RESID 64 (H): C 173.618 173.618 176.873 -3.255 RESID 64 (H): CA 53.573 53.573 57.614 -4.041 RESID 64 (H): CB 30.461 30.461 29.623 0.838 RESID 64 (H): H 7.601 7.601 7.579 0.022 RESID 65 (V): N 118.174 118.174 117.605 0.569 RESID 65 (V): HA 2.901 2.901 3.012 -0.111 RESID 65 (V): C 173.605 173.605 176.816 -3.211 RESID 65 (V): CA 63.760 63.760 64.015 -0.255 RESID 65 (V): CB 28.195 28.195 30.767 -2.572 RESID 65 (V): H 6.850 6.850 7.068 -0.218 RESID 66 (L): N 114.018 114.018 119.128 -5.110 RESID 66 (L): HA 4.141 4.141 4.251 -0.110 RESID 66 (L): C 175.101 175.101 177.283 -2.182 RESID 66 (L): CA 55.851 55.851 57.719 -1.868 RESID 66 (L): CB 34.775 34.775 39.128 -4.353 RESID 66 (L): H 8.703 8.703 7.259 1.444 RESID 67 (P): HA 4.439 4.439 4.232 0.207 RESID 67 (P): C 173.863 173.863 177.412 -3.549 RESID 67 (P): CA 62.646 62.646 65.049 -2.403 RESID 67 (P): CB 28.880 28.880 31.975 -3.095 RESID 68 (N): N 111.480 111.480 115.065 -3.585 RESID 68 (N): HA 5.252 5.252 4.953 0.299 RESID 68 (N): CA 48.600 48.600 53.102 -4.502 RESID 68 (N): CB 38.353 38.353 41.469 -3.116 RESID 68 (N): H 7.011 7.011 8.048 -1.037 RESID 69 (I): N 122.641 122.641 123.228 -0.587 RESID 69 (I): HA 4.544 4.544 4.487 0.057 RESID 69 (I): C 171.509 171.509 173.959 -2.450 RESID 69 (I): CA 57.205 57.205 60.286 -3.081 RESID 69 (I): CB 36.580 36.580 40.790 -4.210 RESID 69 (I): H 7.151 7.151 8.676 -1.525 RESID 70 (R): N 126.375 126.375 127.242 -0.867 RESID 70 (R): HA 4.755 4.755 4.802 -0.047 RESID 70 (R): C 171.802 171.802 173.778 -1.976 RESID 70 (R): CA 50.857 50.857 53.912 -3.055 RESID 70 (R): CB 30.675 30.675 35.469 -4.794 RESID 70 (R): H 8.945 8.945 9.206 -0.261 RESID 71 (I): N 119.088 119.088 119.001 0.087 RESID 71 (I): HA 4.634 4.634 4.769 -0.135 RESID 71 (I): C 172.804 172.804 175.846 -3.042 RESID 71 (I): CA 57.418 57.418 59.827 -2.409 RESID 71 (I): CB 36.346 36.346 41.737 -5.391 RESID 71 (I): H 7.580 7.580 8.769 -1.189 RESID 72 (K): N 128.132 128.132 127.632 0.500 RESID 72 (K): HA 4.207 4.207 4.239 -0.032 RESID 72 (K): C 174.871 174.871 177.102 -2.231 RESID 72 (K): CA 54.932 54.932 57.287 -2.355 RESID 72 (K): CB 29.777 29.777 32.221 -2.444 RESID 72 (K): H 8.617 8.617 8.510 0.107 RESID 73 (G): N 113.270 113.270 112.658 0.612 RESID 73 (G): C 171.071 171.071 173.922 -2.851 RESID 73 (G): CA 43.606 43.606 45.517 -1.911 RESID 73 (G): H 8.858 8.858 8.656 0.202 RESID 74 (L): N 119.818 119.818 120.224 -0.406 RESID 74 (L): HA 4.930 4.930 4.713 0.217 RESID 74 (L): C 173.034 173.034 175.471 -2.437 RESID 74 (L): CA 51.310 51.310 54.165 -2.855 RESID 74 (L): CB 42.454 42.454 45.756 -3.302 RESID 74 (L): H 7.421 7.421 7.589 -0.168 RESID 75 (S): N 119.707 119.707 118.073 1.634 RESID 75 (S): HA 4.681 4.681 4.707 -0.026 RESID 75 (S): C 170.361 170.361 173.671 -3.310 RESID 75 (S): CA 55.617 55.617 57.659 -2.042 RESID 75 (S): CB 61.050 61.050 63.879 -2.829 RESID 75 (S): H 8.965 8.965 8.526 0.439 RESID 76 (F): N 118.818 118.818 121.195 -2.377 RESID 76 (F): HA 5.705 5.705 5.762 -0.057 RESID 76 (F): C 170.716 170.716 174.499 -3.783 RESID 76 (F): CA 53.118 53.118 55.484 -2.366 RESID 76 (F): CB 40.217 40.217 42.294 -2.077 RESID 76 (F): H 8.069 8.069 7.929 0.140 RESID 77 (S): N 114.348 114.348 113.889 0.459 RESID 77 (S): HA 4.735 4.735 4.819 -0.084 RESID 77 (S): CA 53.572 53.572 57.171 -3.599 RESID 77 (S): CB 63.312 63.312 65.186 -1.874 RESID 77 (S): H 8.976 8.976 8.880 0.096 RESID 78 (V): N 124.421 124.421 125.715 -1.294 RESID 78 (V): HA 4.235 4.235 4.339 -0.104 RESID 78 (V): C 173.326 173.326 175.456 -2.130 RESID 78 (V): CA 59.921 59.921 61.742 -1.821 RESID 78 (V): CB 30.004 30.004 32.781 -2.777 RESID 78 (V): H 8.941 8.941 8.624 0.317 RESID 79 (K): N 129.422 129.422 128.083 1.339 RESID 79 (K): HA 4.398 4.398 4.842 -0.444 RESID 79 (K): C 173.702 173.702 174.515 -0.813 RESID 79 (K): CA 54.028 54.028 54.516 -0.488 RESID 79 (K): CB 30.010 30.010 36.644 -6.634 RESID 79 (K): H 9.177 9.177 9.166 0.011 RESID 80 (V): N 116.181 116.181 120.057 -3.876 RESID 80 (V): HA 4.261 4.261 4.284 -0.023 RESID 80 (V): CA 58.560 58.560 60.357 -1.797 RESID 80 (V): CB 32.060 32.060 34.775 -2.715 RESID 80 (V): H 7.542 7.542 8.387 -0.845 RESID 81 (C): N 126.647 126.647 125.856 0.791 RESID 81 (C): HA 4.683 4.683 4.748 -0.065 RESID 81 (C): C 169.797 169.797 173.783 -3.986 RESID 81 (C): CA 56.513 56.513 57.984 -1.472 RESID 81 (C): CB 25.931 25.931 29.953 -4.022 RESID 81 (C): H 8.934 8.934 8.851 0.083 RESID 82 (G): N 117.876 117.876 115.864 2.012 RESID 82 (G): C 168.878 168.878 174.705 -5.827 RESID 82 (G): CA 41.560 41.560 46.604 -5.044 RESID 82 (G): H 8.044 8.044 8.485 -0.441 RESID 83 (E): N 116.633 116.633 119.667 -3.034 RESID 83 (E): HA 3.968 3.968 4.456 -0.488 RESID 83 (E): C 175.936 175.936 177.636 -1.700 RESID 83 (E): CA 56.749 56.749 56.866 -0.117 RESID 83 (E): CB 28.196 28.196 29.949 -1.753 RESID 83 (E): H 8.286 8.286 8.508 -0.222 RESID 84 (R): N 113.342 113.342 117.692 -4.350 RESID 84 (R): HA 4.848 4.848 4.471 0.377 RESID 84 (R): C 173.430 173.430 175.527 -2.097 RESID 84 (R): CA 51.314 51.314 55.361 -4.047 RESID 84 (R): CB 29.334 29.334 31.080 -1.746 RESID 84 (R): H 8.366 8.366 8.113 0.253 RESID 85 (K): N 119.067 119.067 120.796 -1.729 RESID 85 (K): HA 5.200 5.200 4.597 0.603 RESID 85 (K): C 172.031 172.031 175.353 -3.322 RESID 85 (K): CA 52.900 52.900 56.665 -3.765 RESID 85 (K): CB 32.729 32.729 34.483 -1.754 RESID 85 (K): H 6.794 6.794 7.947 -1.153 RESID 86 (C): N 127.355 127.355 119.333 8.022 RESID 86 (C): HA 4.926 4.926 4.700 0.226 RESID 86 (C): C 168.043 168.043 172.919 -4.876 RESID 86 (C): CA 53.124 53.124 57.629 -4.505 RESID 86 (C): CB 28.422 28.422 31.386 -2.963 RESID 86 (C): H 9.257 9.257 8.652 0.605 RESID 87 (V): N 125.351 125.351 122.704 2.647 RESID 87 (V): HA 4.705 4.705 4.343 0.362 RESID 87 (V): C 171.864 171.864 173.818 -1.954 RESID 87 (V): CA 59.016 59.016 61.322 -2.306 RESID 87 (V): CB 31.144 31.144 33.895 -2.751 RESID 87 (V): H 8.627 8.627 8.954 -0.327 RESID 88 (L): N 127.342 127.342 126.773 0.569 RESID 88 (L): HA 5.324 5.324 5.268 0.056 RESID 88 (L): C 172.992 172.992 174.952 -1.960 RESID 88 (L): CA 50.172 50.172 53.458 -3.286 RESID 88 (L): CB 42.700 42.700 46.900 -4.200 RESID 88 (L): H 9.566 9.566 9.053 0.513 RESID 89 (F): N 119.585 119.585 120.110 -0.525 RESID 89 (F): HA 5.605 5.605 5.259 0.346 RESID 89 (F): C 174.224 174.224 175.442 -1.218 RESID 89 (F): CA 53.119 53.119 56.966 -3.847 RESID 89 (F): CB 37.031 37.031 42.596 -5.565 RESID 89 (F): H 8.928 8.928 8.743 0.185 RESID 90 (I): N 118.580 118.580 116.406 2.174 RESID 90 (I): HA 5.129 5.129 5.482 -0.353 RESID 90 (I): C 170.904 170.904 174.049 -3.145 RESID 90 (I): CA 56.296 56.296 59.728 -3.433 RESID 90 (I): CB 38.617 38.617 42.061 -3.444 RESID 90 (I): H 9.351 9.351 9.357 -0.006 RESID 91 (E): N 122.976 122.976 126.095 -3.119 RESID 91 (E): HA 5.160 5.160 5.186 -0.026 RESID 91 (E): C 172.867 172.867 174.524 -1.657 RESID 91 (E): CA 52.217 52.217 54.850 -2.633 RESID 91 (E): CB 27.975 27.975 33.667 -5.692 RESID 91 (E): H 8.149 8.149 9.409 -1.260 RESID 92 (W): N 126.743 126.743 123.950 2.793 RESID 92 (W): HA 4.850 4.850 5.228 -0.378 RESID 92 (W): C 172.240 172.240 174.945 -2.705 RESID 92 (W): CA 53.806 53.806 56.660 -2.854 RESID 92 (W): CB 28.662 28.662 32.016 -3.353 RESID 92 (W): H 9.313 9.313 8.622 0.691 RESID 93 (E): N 126.797 126.797 120.310 6.487 RESID 93 (E): HA 3.474 3.474 3.978 -0.504 RESID 93 (E): C 172.908 172.908 176.167 -3.259 RESID 93 (E): CA 54.477 54.477 57.504 -3.026 RESID 93 (E): CB 24.124 24.124 29.107 -4.983 RESID 93 (E): H 8.797 8.797 9.141 -0.344 RESID 94 (K): N 108.122 108.122 111.308 -3.186 RESID 94 (K): HA 3.698 3.698 3.988 -0.290 RESID 94 (K): C 172.637 172.637 175.894 -3.257 RESID 94 (K): CA 55.159 55.159 57.336 -2.177 RESID 94 (K): CB 26.840 26.840 30.380 -3.540 RESID 94 (K): H 8.537 8.537 8.714 -0.177 RESID 95 (K): N 120.999 120.999 118.122 2.877 RESID 95 (K): HA 4.560 4.560 4.476 0.084 RESID 95 (K): C 171.572 171.572 174.132 -2.560 RESID 95 (K): CA 51.985 51.985 54.733 -2.748 RESID 95 (K): CB 32.730 32.730 36.315 -3.585 RESID 95 (K): H 7.820 7.820 7.590 0.230 RESID 96 (T): N 115.342 115.342 112.843 2.499 RESID 96 (T): HA 5.254 5.254 5.105 0.149 RESID 96 (T): C 171.518 171.518 173.078 -1.560 RESID 96 (T): CA 58.781 58.781 59.832 -1.051 RESID 96 (T): CB 67.391 67.391 71.113 -3.722 RESID 96 (T): H 7.781 7.781 7.792 -0.011 RESID 97 (Y): N 123.430 123.430 121.589 1.841 RESID 97 (Y): HA 4.760 4.760 4.866 -0.106 RESID 97 (Y): C 170.444 170.444 174.711 -4.267 RESID 97 (Y): CA 53.354 53.354 56.257 -2.903 RESID 97 (Y): CB 39.756 39.756 42.653 -2.897 RESID 97 (Y): H 9.020 9.020 9.282 -0.262 RESID 98 (Q): N 122.635 122.635 119.851 2.784 RESID 98 (Q): HA 4.656 4.656 4.595 0.061 RESID 98 (Q): C 169.901 169.901 173.986 -4.085 RESID 98 (Q): CA 52.894 52.894 55.279 -2.385 RESID 98 (Q): CB 27.974 27.974 30.952 -2.978 RESID 98 (Q): H 8.695 8.695 9.109 -0.414 RESID 99 (L): N 130.510 130.510 126.822 3.688 RESID 99 (L): HA 4.959 4.959 5.103 -0.144 RESID 99 (L): C 169.895 169.895 174.114 -4.219 RESID 99 (L): CA 50.180 50.180 53.210 -3.030 RESID 99 (L): CB 43.146 43.146 44.574 -1.428 RESID 99 (L): H 9.206 9.206 8.923 0.283 RESID 100 (D): N 129.093 129.093 128.260 0.833 RESID 100 (D): HA 5.105 5.105 4.748 0.357 RESID 100 (D): CA 49.501 49.501 53.681 -4.180 RESID 100 (D): CB 39.994 39.994 42.662 -2.668 RESID 100 (D): H 9.060 9.060 8.738 0.322 RESID 101 (L): N 119.756 119.756 119.510 0.246 RESID 101 (L): HA 5.192 5.192 5.146 0.046 RESID 101 (L): C 171.718 171.718 174.233 -2.515 RESID 101 (L): CA 49.501 49.501 53.025 -3.524 RESID 101 (L): CB 42.006 42.006 45.154 -3.148 RESID 101 (L): H 8.536 8.536 8.007 0.529 RESID 102 (F): N 119.803 119.803 119.561 0.242 RESID 102 (F): HA 5.324 5.324 5.065 0.259 RESID 102 (F): CA 52.215 52.215 55.393 -3.178 RESID 102 (F): CB 39.528 39.528 42.100 -2.572 RESID 102 (F): H 8.733 8.733 8.549 0.184 RESID 103 (T): N 107.681 107.681 115.912 -8.231 RESID 103 (T): HA 5.646 5.646 4.553 1.093 RESID 103 (T): C 172.052 172.052 174.157 -2.105 RESID 103 (T): CA 55.611 55.611 61.046 -5.435 RESID 103 (T): CB 69.217 69.217 69.315 -0.098 RESID 103 (T): H 7.940 7.940 8.190 -0.250 RESID 104 (A): N 121.958 121.958 128.959 -7.001 RESID 104 (A): HA 4.573 4.573 5.017 -0.444 RESID 104 (A): C 172.992 172.992 175.132 -2.140 RESID 104 (A): CA 47.683 47.683 50.276 -2.593 RESID 104 (A): CB 20.951 20.951 22.561 -1.610 RESID 104 (A): H 8.651 8.651 9.001 -0.350 RESID 105 (L): N 120.296 120.296 119.452 0.844 RESID 105 (L): HA 4.934 4.934 5.086 -0.152 RESID 105 (L): C 172.031 172.031 178.927 -6.896 RESID 105 (L): CA 50.859 50.859 53.316 -2.457 RESID 105 (L): CB 40.201 40.201 43.558 -3.357 RESID 105 (L): H 8.351 8.351 9.279 -0.928 RESID 106 (A): N 124.152 124.152 124.451 -0.299 RESID 106 (A): HA 3.827 3.827 4.017 -0.190 RESID 106 (A): C 178.338 178.338 177.874 0.464 RESID 106 (A): CA 54.032 54.032 55.213 -1.181 RESID 106 (A): CB 15.507 15.507 18.728 -3.221 RESID 106 (A): H 8.068 8.068 8.301 -0.233 RESID 107 (E): N 115.897 115.897 114.691 1.206 RESID 107 (E): HA 4.261 4.261 4.129 0.132 RESID 107 (E): C 174.892 174.892 177.019 -2.127 RESID 107 (E): CA 56.292 56.292 57.742 -1.450 RESID 107 (E): CB 26.159 26.159 29.179 -3.020 RESID 107 (E): H 9.664 9.664 8.719 0.945 RESID 108 (E): N 115.684 115.684 119.385 -3.701 RESID 108 (E): HA 4.512 4.512 4.121 0.391 RESID 108 (E): CA 52.671 52.671 56.976 -4.305 RESID 108 (E): CB 27.747 27.747 29.652 -1.905 RESID 108 (E): H 7.632 7.632 7.783 -0.151 RESID 109 (K): N 119.324 119.324 121.290 -1.966 RESID 109 (K): HA 3.843 3.843 4.070 -0.227 RESID 109 (K): C 169.839 169.839 175.993 -6.154 RESID 109 (K): CA 60.592 60.592 62.023 -1.431 RESID 109 (K): CB 28.655 28.655 30.993 -2.338 RESID 109 (K): H 7.552 7.552 7.632 -0.080 RESID 110 (P): HA 3.925 3.925 4.403 -0.478 RESID 110 (P): C 174.285 174.285 179.126 -4.841 RESID 110 (P): CA 63.998 63.998 65.876 -1.878 RESID 110 (P): CB 27.747 27.747 31.266 -3.519 RESID 111 (Y): N 114.378 114.378 118.996 -4.618 RESID 111 (Y): HA 3.830 3.830 4.268 -0.438 RESID 111 (Y): C 176.584 176.584 177.949 -1.365 RESID 111 (Y): CA 56.745 56.745 60.740 -3.995 RESID 111 (Y): CB 33.638 33.638 37.243 -3.605 RESID 111 (Y): H 6.388 6.388 8.302 -1.914 RESID 112 (A): N 124.190 124.190 122.303 1.887 RESID 112 (A): HA 3.899 3.899 4.118 -0.219 RESID 112 (A): C 176.208 176.208 179.691 -3.483 RESID 112 (A): CA 52.667 52.667 55.513 -2.846 RESID 112 (A): CB 16.420 16.420 18.491 -2.071 RESID 112 (A): H 8.620 8.620 8.848 -0.228 RESID 113 (I): N 118.663 118.663 118.742 -0.079 RESID 113 (I): HA 3.326 3.326 3.985 -0.659 RESID 113 (I): C 175.477 175.477 178.624 -3.147 RESID 113 (I): CA 64.221 64.221 63.538 0.683 RESID 113 (I): CB 35.664 35.664 36.581 -0.917 RESID 113 (I): H 8.640 8.640 8.146 0.494 RESID 114 (F): N 121.946 121.946 122.173 -0.227 RESID 114 (F): HA 4.550 4.550 4.199 0.351 RESID 114 (F): C 175.372 175.372 177.247 -1.875 RESID 114 (F): CA 59.451 59.451 61.236 -1.785 RESID 114 (F): CB 37.723 37.723 38.479 -0.756 RESID 114 (F): H 7.777 7.777 8.277 -0.500 RESID 115 (H): N 118.270 118.270 118.822 -0.552 RESID 115 (H): HA 3.920 3.920 3.800 0.120 RESID 115 (H): C 174.328 174.328 176.905 -2.577 RESID 115 (H): CA 57.425 57.425 59.396 -1.971 RESID 115 (H): CB 30.010 30.010 30.012 -0.002 RESID 115 (H): H 8.276 8.276 7.911 0.365 RESID 116 (F): N 109.884 109.884 114.327 -4.443 RESID 116 (F): HA 4.440 4.440 4.510 -0.070 RESID 116 (F): C 174.850 174.850 176.480 -1.630 RESID 116 (F): CA 57.199 57.199 59.749 -2.550 RESID 116 (F): CB 34.997 34.997 38.218 -3.220 RESID 116 (F): H 8.614 8.614 7.951 0.663 RESID 117 (T): N 116.995 116.995 115.650 1.345 RESID 117 (T): HA 4.309 4.309 4.034 0.275 RESID 117 (T): CA 64.224 64.224 66.651 -2.427 RESID 117 (T): CB 65.341 65.341 69.117 -3.776 RESID 117 (T): H 7.623 7.623 7.665 -0.042 RESID 118 (G): N 106.807 106.807 106.341 0.466 RESID 118 (G): C 167.625 167.625 171.961 -4.336 RESID 118 (G): CA 41.569 41.569 44.755 -3.186 RESID 118 (G): H 6.897 6.897 8.252 -1.355 RESID 119 (P): HA 4.668 4.668 4.677 -0.009 RESID 119 (P): C 174.690 174.690 176.700 -2.010 RESID 119 (P): CA 60.373 60.373 62.163 -1.790 RESID 119 (P): CB 32.051 32.051 33.297 -1.246 RESID 120 (V): N 122.263 122.263 126.295 -4.032 RESID 120 (V): HA 3.025 3.025 3.333 -0.308 RESID 120 (V): C 174.670 174.670 177.280 -2.610 RESID 120 (V): CA 64.901 64.901 65.246 -0.345 RESID 120 (V): CB 28.422 28.422 31.977 -3.555 RESID 120 (V): H 9.418 9.418 8.587 0.831 RESID 121 (S): N 113.164 113.164 114.994 -1.830 RESID 121 (S): HA 3.815 3.815 4.038 -0.223 RESID 121 (S): CA 58.791 58.791 61.485 -2.694 RESID 121 (S): CB 58.548 58.548 62.450 -3.902 RESID 121 (S): H 8.380 8.380 8.219 0.161 RESID 122 (Y): N 124.525 124.525 122.036 2.489 RESID 122 (Y): HA 4.177 4.177 4.090 0.087 RESID 122 (Y): C 173.262 173.262 176.996 -3.734 RESID 122 (Y): CA 56.524 56.524 60.972 -4.448 RESID 122 (Y): CB 36.811 36.811 38.143 -1.332 RESID 122 (Y): H 6.441 6.441 7.708 -1.267 RESID 123 (L): N 117.017 117.017 119.074 -2.057 RESID 123 (L): HA 3.506 3.506 3.581 -0.075 RESID 123 (L): C 176.772 176.772 178.711 -1.939 RESID 123 (L): CA 54.702 54.702 57.834 -3.131 RESID 123 (L): CB 37.952 37.952 41.165 -3.213 RESID 123 (L): H 7.416 7.416 7.054 0.362 RESID 124 (I): N 117.820 117.820 119.003 -1.183 RESID 124 (I): HA 3.502 3.502 3.488 0.014 RESID 124 (I): C 175.957 175.957 178.168 -2.211 RESID 124 (I): CA 62.871 62.871 65.039 -2.168 RESID 124 (I): CB 35.225 35.225 37.291 -2.066 RESID 124 (I): H 8.440 8.440 8.068 0.372 RESID 125 (R): N 120.740 120.740 120.006 0.734 RESID 125 (R): HA 4.103 4.103 3.958 0.145 RESID 125 (R): C 176.813 176.813 178.474 -1.661 RESID 125 (R): CA 56.973 56.973 58.553 -1.580 RESID 125 (R): CB 27.288 27.288 29.408 -2.120 RESID 125 (R): H 7.086 7.086 7.713 -0.627 RESID 126 (I): N 122.126 122.126 119.907 2.219 RESID 126 (I): HA 3.413 3.413 3.224 0.189 RESID 126 (I): C 171.718 171.718 177.511 -5.793 RESID 126 (I): CA 59.917 59.917 63.858 -3.942 RESID 126 (I): CB 33.627 33.627 37.444 -3.817 RESID 126 (I): H 7.811 7.811 7.627 0.184 RESID 127 (R): N 119.063 119.063 121.546 -2.483 RESID 127 (R): HA 3.913 3.913 3.951 -0.038 RESID 127 (R): C 177.001 177.001 178.225 -1.224 RESID 127 (R): CA 57.659 57.659 59.092 -1.433 RESID 127 (R): CB 27.521 27.521 29.251 -1.730 RESID 127 (R): H 8.807 8.807 8.536 0.271 RESID 128 (A): N 122.268 122.268 121.002 1.266 RESID 128 (A): HA 4.182 4.182 4.167 0.015 RESID 128 (A): C 177.502 177.502 179.509 -2.007 RESID 128 (A): CA 52.443 52.443 54.758 -2.316 RESID 128 (A): CB 15.059 15.059 18.027 -2.968 RESID 128 (A): H 7.987 7.987 8.095 -0.108 RESID 129 (A): N 121.273 121.273 121.904 -0.631 RESID 129 (A): HA 4.265 4.265 4.066 0.199 RESID 129 (A): C 178.735 178.735 179.918 -1.183 RESID 129 (A): CA 52.226 52.226 54.986 -2.760 RESID 129 (A): CB 15.512 15.512 18.272 -2.760 RESID 129 (A): H 7.528 7.528 7.590 -0.062 RESID 130 (L): N 118.557 118.557 118.755 -0.198 RESID 130 (L): HA 4.205 4.205 4.027 0.178 RESID 130 (L): C 177.106 177.106 179.580 -2.474 RESID 130 (L): CA 54.709 54.709 58.220 -3.511 RESID 130 (L): CB 38.618 38.618 41.686 -3.068 RESID 130 (L): H 8.388 8.388 8.658 -0.270 RESID 131 (K): N 121.673 121.673 120.125 1.548 RESID 131 (K): HA 4.271 4.271 4.168 0.103 RESID 131 (K): C 177.440 177.440 179.192 -1.752 RESID 131 (K): CA 56.753 56.753 58.846 -2.093 RESID 131 (K): CB 29.557 29.557 31.884 -2.327 RESID 131 (K): H 8.325 8.325 8.009 0.316 RESID 132 (K): N 117.933 117.933 117.526 0.407 RESID 132 (K): HA 4.158 4.158 4.212 -0.054 RESID 132 (K): C 174.642 174.642 177.982 -3.340 RESID 132 (K): CA 56.065 56.065 58.052 -1.987 RESID 132 (K): CB 29.557 29.557 32.255 -2.698 RESID 132 (K): H 7.342 7.342 7.758 -0.416 RESID 133 (K): N 116.405 116.405 115.965 0.440 RESID 133 (K): HA 4.417 4.417 4.396 0.021 RESID 133 (K): C 171.781 171.781 176.246 -4.465 RESID 133 (K): CA 52.443 52.443 55.696 -3.253 RESID 133 (K): CB 30.465 30.465 32.373 -1.908 RESID 133 (K): H 7.373 7.373 7.581 -0.208 RESID 134 (N): N 112.355 112.355 116.175 -3.820 RESID 134 (N): HA 4.339 4.339 4.279 0.060 RESID 134 (N): C 171.133 171.133 173.053 -1.920 RESID 134 (N): CA 51.993 51.993 54.002 -2.009 RESID 134 (N): CB 34.091 34.091 36.928 -2.837 RESID 134 (N): H 7.969 7.969 7.765 0.204 RESID 135 (Y): N 114.995 114.995 117.306 -2.311 RESID 135 (Y): HA 5.705 5.705 5.103 0.602 RESID 135 (Y): C 173.556 173.556 174.225 -0.669 RESID 135 (Y): CA 53.351 53.351 57.096 -3.745 RESID 135 (Y): CB 39.756 39.756 42.915 -3.159 RESID 135 (Y): H 7.748 7.748 8.533 -0.785 RESID 136 (K): N 121.899 121.899 123.712 -1.813 RESID 136 (K): HA 4.636 4.636 4.883 -0.247 RESID 136 (K): C 170.632 170.632 174.926 -4.294 RESID 136 (K): CA 52.452 52.452 54.815 -2.362 RESID 136 (K): CB 33.182 33.182 35.063 -1.881 RESID 136 (K): H 9.319 9.319 8.670 0.649 RESID 137 (L): N 126.698 126.698 125.468 1.230 RESID 137 (L): HA 5.372 5.372 5.281 0.091 RESID 137 (L): C 172.679 172.679 176.033 -3.354 RESID 137 (L): CA 50.631 50.631 54.475 -3.844 RESID 137 (L): CB 44.069 44.069 43.888 0.181 RESID 137 (L): H 8.856 8.856 8.730 0.126 RESID 138 (N): N 125.299 125.299 119.814 5.485 RESID 138 (N): HA 4.750 4.750 4.895 -0.145 RESID 138 (N): C 172.198 172.198 175.112 -2.914 RESID 138 (N): CA 49.727 49.727 52.537 -2.810 RESID 138 (N): CB 35.446 35.446 42.115 -6.669 RESID 138 (N): H 8.856 8.856 8.593 0.263 RESID 139 (Q): N 116.462 116.462 119.445 -2.983 RESID 139 (Q): HA 3.538 3.538 4.019 -0.481 RESID 139 (Q): C 171.363 171.363 176.433 -5.070 RESID 139 (Q): CA 54.480 54.480 59.230 -4.750 RESID 139 (Q): CB 23.668 23.668 28.393 -4.725 RESID 139 (Q): H 9.317 9.317 8.685 0.632 RESID 140 (Y): N 120.138 120.138 111.878 8.260 RESID 140 (Y): HA 4.507 4.507 4.393 0.114 RESID 140 (Y): CA 54.480 54.480 57.826 -3.346 RESID 140 (Y): CB 35.452 35.452 38.993 -3.542 RESID 140 (Y): H 8.590 8.590 7.180 1.410 RESID 141 (G): N 105.529 105.529 103.980 1.549 RESID 141 (G): C 165.370 165.370 171.970 -6.600 RESID 141 (G): CA 41.566 41.566 44.874 -3.308 RESID 141 (G): H 7.236 7.236 7.421 -0.185 RESID 142 (L): N 119.237 119.237 120.414 -1.177 RESID 142 (L): HA 4.947 4.947 5.239 -0.292 RESID 142 (L): C 169.860 169.860 174.992 -5.132 RESID 142 (L): CA 50.180 50.180 53.086 -2.905 RESID 142 (L): CB 42.700 42.700 45.315 -2.615 RESID 142 (L): H 7.516 7.516 8.566 -1.050 RESID 143 (F): N 122.506 122.506 123.565 -1.059 RESID 143 (F): HA 5.096 5.096 5.125 -0.029 RESID 143 (F): C 172.470 172.470 174.951 -2.481 RESID 143 (F): CA 53.571 53.571 56.776 -3.205 RESID 143 (F): CB 40.430 40.430 40.309 0.121 RESID 143 (F): H 9.403 9.403 9.626 -0.223 RESID 144 (K): N 122.899 122.899 124.778 -1.879 RESID 144 (K): HA 4.683 4.683 4.365 0.318 RESID 144 (K): C 174.224 174.224 177.091 -2.867 RESID 144 (K): CA 52.670 52.670 54.575 -1.905 RESID 144 (K): CB 31.598 31.598 32.713 -1.115 RESID 144 (K): H 8.931 8.931 8.883 0.048 RESID 145 (N): N 126.562 126.562 126.752 -0.190 RESID 145 (N): HA 4.250 4.250 4.333 -0.083 RESID 145 (N): CA 53.223 53.223 54.449 -1.226 RESID 145 (N): CB 34.577 34.577 37.847 -3.270 RESID 145 (N): H 9.225 9.225 8.825 0.400 RESID 146 (Q): N 112.109 112.109 109.769 2.340 RESID 146 (Q): HA 3.990 3.990 4.001 -0.011 RESID 146 (Q): CA 54.316 54.316 57.428 -3.112 RESID 146 (Q): CB 25.019 25.019 27.281 -2.262 RESID 146 (Q): H 8.869 8.869 8.564 0.305 RESID 147 (T): N 116.974 116.974 117.052 -0.078 RESID 147 (T): HA 4.560 4.560 4.500 0.060 RESID 147 (T): C 170.444 170.444 173.351 -2.907 RESID 147 (T): CA 59.235 59.235 62.378 -3.143 RESID 147 (T): CB 68.081 68.081 69.726 -1.645 RESID 147 (T): H 8.018 8.018 7.920 0.098 RESID 148 (L): N 130.060 130.060 129.987 0.073 RESID 148 (L): HA 3.652 3.652 4.289 -0.637 RESID 148 (L): C 173.952 173.952 175.800 -1.848 RESID 148 (L): CA 53.120 53.120 54.901 -1.781 RESID 148 (L): CB 39.982 39.982 42.602 -2.620 RESID 148 (L): H 8.717 8.717 8.783 -0.066 RESID 149 (V): N 130.244 130.244 128.173 2.071 RESID 149 (V): HA 4.222 4.222 4.550 -0.328 RESID 149 (V): C 172.094 172.094 173.810 -1.716 RESID 149 (V): CA 56.970 56.970 59.326 -2.356 RESID 149 (V): CB 29.780 29.780 34.500 -4.720 RESID 149 (V): H 9.015 9.015 8.971 0.044 RESID 150 (P): HA 4.534 4.534 4.450 0.084 RESID 150 (P): C 173.323 173.323 175.862 -2.539 RESID 150 (P): CA 59.697 59.697 62.347 -2.650 RESID 150 (P): CB 27.064 27.064 32.181 -5.117 RESID 151 (L): N 123.695 123.695 117.124 6.571 RESID 151 (L): HA 4.395 4.395 4.701 -0.306 RESID 151 (L): C 174.892 174.892 176.359 -1.467 RESID 151 (L): CA 51.545 51.545 53.989 -2.444 RESID 151 (L): CB 42.476 42.476 42.116 0.360 RESID 151 (L): H 7.941 7.941 8.273 -0.332 RESID 152 (K): N 126.881 126.881 122.625 4.256 RESID 152 (K): HA 4.505 4.505 4.457 0.048 RESID 152 (K): C 172.261 172.261 175.083 -2.822 RESID 152 (K): CA 52.335 52.335 56.105 -3.770 RESID 152 (K): CB 27.594 27.594 31.916 -4.322 RESID 152 (K): H 9.306 9.306 8.772 0.534 RESID 153 (I): N 114.198 114.198 116.351 -2.153 RESID 153 (I): HA 4.584 4.584 4.393 0.191 RESID 153 (I): C 173.075 173.075 173.723 -0.648 RESID 153 (I): CA 56.304 56.304 59.603 -3.299 RESID 153 (I): CB 39.979 39.979 40.598 -0.619 RESID 153 (I): H 7.154 7.154 7.529 -0.375 RESID 154 (T): N 111.055 111.055 114.425 -3.370 RESID 154 (T): HA 4.539 4.539 4.629 -0.090 RESID 154 (T): CA 59.704 59.704 61.419 -1.715 RESID 154 (T): CB 68.529 68.529 69.141 -0.612 RESID 154 (T): H 9.370 9.370 8.435 0.935 RESID 155 (T): N 111.163 111.163 114.252 -3.089 RESID 155 (T): HA 4.899 4.899 4.546 0.353 RESID 155 (T): C 172.081 172.081 174.561 -2.480 RESID 155 (T): CA 56.519 56.519 61.114 -4.595 RESID 155 (T): CB 70.667 70.667 71.492 -0.825 RESID 155 (T): H 7.692 7.692 7.573 0.119 RESID 156 (E): N 123.371 123.371 124.211 -0.840 RESID 156 (E): HA 3.758 3.758 3.875 -0.117 RESID 156 (E): CA 56.758 56.758 61.121 -4.363 RESID 156 (E): CB 26.873 26.873 28.901 -2.028 RESID 156 (E): H 9.411 9.411 8.836 0.575 RESID 157 (K): N 119.344 119.344 118.051 1.293 RESID 157 (K): HA 3.791 3.791 3.798 -0.007 RESID 157 (K): C 175.957 175.957 179.005 -3.048 RESID 157 (K): CA 57.879 57.879 59.454 -1.575 RESID 157 (K): CB 29.768 29.768 31.664 -1.896 RESID 157 (K): H 8.238 8.238 8.143 0.095 RESID 158 (E): N 117.820 117.820 119.381 -1.561 RESID 158 (E): HA 3.849 3.849 4.053 -0.204 RESID 158 (E): C 176.131 176.131 179.031 -2.900 RESID 158 (E): CA 56.296 56.296 59.090 -2.794 RESID 158 (E): CB 27.519 27.519 28.869 -1.350 RESID 158 (E): H 7.581 7.581 7.983 -0.402 RESID 159 (L): N 120.044 120.044 121.098 -1.054 RESID 159 (L): HA 3.637 3.637 3.909 -0.272 RESID 159 (L): C 173.681 173.681 178.448 -4.767 RESID 159 (L): CA 55.843 55.843 58.162 -2.319 RESID 159 (L): CB 38.381 38.381 41.698 -3.317 RESID 159 (L): H 7.576 7.576 8.014 -0.438 RESID 160 (I): N 117.708 117.708 116.561 1.147 RESID 160 (I): HA 3.182 3.182 3.448 -0.266 RESID 160 (I): C 174.328 174.328 177.666 -3.338 RESID 160 (I): CA 62.868 62.868 65.132 -2.264 RESID 160 (I): CB 35.893 35.893 37.141 -1.248 RESID 160 (I): H 7.823 7.823 8.295 -0.472 RESID 161 (K): N 117.822 117.822 120.427 -2.605 RESID 161 (K): HA 4.214 4.214 3.990 0.224 RESID 161 (K): C 178.212 178.212 179.084 -0.872 RESID 161 (K): CA 56.516 56.516 59.421 -2.905 RESID 161 (K): CB 29.333 29.333 32.191 -2.858 RESID 161 (K): H 7.435 7.435 8.268 -0.833 RESID 162 (E): N 121.391 121.391 119.563 1.828 RESID 162 (E): HA 3.960 3.960 4.011 -0.051 RESID 162 (E): C 175.978 175.978 178.129 -2.151 RESID 162 (E): CA 55.832 55.832 58.302 -2.470 RESID 162 (E): CB 26.156 26.156 29.238 -3.082 RESID 162 (E): H 8.255 8.255 7.725 0.530 RESID 163 (L): N 116.062 116.062 116.776 -0.714 RESID 163 (L): HA 3.949 3.949 3.782 0.167 RESID 163 (L): CA 52.671 52.671 55.799 -3.128 RESID 163 (L): CB 39.530 39.530 42.458 -2.928 RESID 163 (L): H 7.833 7.833 8.007 -0.174 RESID 164 (G): N 104.226 104.226 104.213 0.013 RESID 164 (G): C 171.697 171.697 174.144 -2.447 RESID 164 (G): CA 42.242 42.242 44.419 -2.178 RESID 164 (G): H 7.620 7.620 7.594 0.026 RESID 165 (F): N 118.516 118.516 118.905 -0.389 RESID 165 (F): HA 4.862 4.862 4.954 -0.092 RESID 165 (F): C 171.843 171.843 174.542 -2.699 RESID 165 (F): CA 53.361 53.361 55.421 -2.060 RESID 165 (F): CB 38.621 38.621 41.022 -2.401 RESID 165 (F): H 7.333 7.333 8.056 -0.723 RESID 166 (T): N 116.657 116.657 114.134 2.523 RESID 166 (T): HA 4.138 4.138 4.644 -0.506 RESID 166 (T): C 171.739 171.739 173.446 -1.707 RESID 166 (T): CA 60.154 60.154 60.628 -0.474 RESID 166 (T): CB 67.148 67.148 70.994 -3.846 RESID 166 (T): H 8.514 8.514 8.619 -0.105 RESID 167 (Y): N 127.611 127.611 126.047 1.564 RESID 167 (Y): HA 4.040 4.040 4.675 -0.635 RESID 167 (Y): CA 58.110 58.110 58.305 -0.195 RESID 167 (Y): CB 35.312 35.312 38.664 -3.352 RESID 167 (Y): H 8.995 8.995 8.717 0.278 RESID 168 (R): N 126.847 126.847 125.314 1.533 RESID 168 (R): HA 4.472 4.472 4.378 0.094 RESID 168 (R): C 172.971 172.971 174.701 -1.730 RESID 168 (R): CA 49.948 49.948 54.027 -4.079 RESID 168 (R): CB 30.236 30.236 32.124 -1.888 RESID 168 (R): H 7.205 7.205 8.460 -1.255 RESID 169 (I): N 120.147 120.147 118.094 2.053 RESID 169 (I): HA 4.126 4.126 4.325 -0.199 RESID 169 (I): C 172.031 172.031 175.880 -3.849 RESID 169 (I): CA 58.334 58.334 57.107 1.227 RESID 169 (I): CB 32.957 32.957 39.136 -6.179 RESID 169 (I): H 8.351 8.351 7.811 0.540 RESID 170 (P): HA 3.361 3.361 4.091 -0.730 RESID 170 (P): C 174.623 174.623 178.243 -3.620 RESID 170 (P): CA 64.454 64.454 65.069 -0.615 RESID 170 (P): CB 29.329 29.329 31.407 -2.078 RESID 171 (K): N 113.088 113.088 118.153 -5.065 RESID 171 (K): HA 4.295 4.295 4.058 0.237 RESID 171 (K): C 173.347 173.347 177.774 -4.427 RESID 171 (K): CA 55.167 55.167 58.724 -3.557 RESID 171 (K): CB 30.010 30.010 31.839 -1.829 RESID 171 (K): H 8.334 8.334 8.036 0.298 RESID 172 (K): N 116.602 116.602 116.472 0.130 RESID 172 (K): HA 4.320 4.320 4.405 -0.085 RESID 172 (K): C 172.867 172.867 175.536 -2.669 RESID 172 (K): CA 51.763 51.763 54.864 -3.101 RESID 172 (K): CB 30.010 30.010 32.550 -2.540 RESID 172 (K): H 7.806 7.806 7.542 0.264 RESID 173 (R): N 121.494 121.494 118.140 3.354 RESID 173 (R): HA 3.404 3.404 3.815 -0.411 RESID 173 (R): C 170.089 170.089 175.266 -5.177 RESID 173 (R): CA 54.713 54.713 56.109 -1.396 RESID 173 (R): CB 26.837 26.837 27.946 -1.109 RESID 173 (R): H 6.852 6.852 7.554 -0.702 N HA C CA CB H RESID 3 (T): 1.681 0.157 -2.512 -0.781 -3.381 0.824 RESID 4 (L): -0.739 -0.145 -3.036 -2.410 -3.532 -0.622 RESID 5 (I): -3.243 -0.008 -2.024 -2.433 -2.516 -0.411 RESID 6 (Q): 2.129 -0.027 -2.844 -2.948 -1.597 -0.079 RESID 7 (G): -0.921 ----- -4.039 -2.455 ----- -0.255 RESID 8 (K): -2.203 -0.320 -1.680 -0.868 -2.272 0.443 RESID 9 (K): 0.161 -0.044 -1.822 -2.640 -2.705 -0.043 RESID 10 (I): 4.153 -0.812 -2.446 -2.234 -3.371 -0.486 RESID 11 (V): -1.863 -0.352 -3.702 -0.798 -2.088 -0.371 RESID 12 (N): -1.970 0.049 ----- -2.974 -2.839 -0.271 RESID 13 (H): 0.567 -0.107 -2.779 -2.894 -0.792 -0.021 RESID 14 (L): -4.351 -0.135 -1.903 -3.526 -2.190 -0.230 RESID 15 (R): -0.094 -0.390 -5.523 0.733 -2.947 -0.345 RESID 16 (S): -5.926 0.568 -1.442 -5.481 -1.418 -0.914 RESID 17 (R): 4.852 -0.016 0.432 -0.596 -1.099 0.160 RESID 18 (L): 0.647 0.525 -1.924 -2.512 -1.733 1.398 RESID 19 (A): 0.872 -0.027 -4.125 -3.116 -1.063 0.024 RESID 20 (F): -6.214 0.478 -3.263 -2.436 -2.216 -0.297 RESID 21 (E): 1.238 -0.209 -2.546 -2.662 -4.246 -1.136 RESID 22 (Y): 0.151 -0.130 -3.093 -3.189 -2.719 -0.377 RESID 23 (N): 1.024 -0.110 -2.434 -3.188 -3.321 -0.159 RESID 24 (G): 0.211 ----- -2.844 -2.308 ----- 0.373 RESID 25 (Q): -0.544 -0.022 -3.904 -3.446 -1.477 -0.398 RESID 26 (L): -0.587 -0.146 -3.360 -2.988 -3.793 -0.208 RESID 27 (I): 4.867 -0.315 -1.579 -2.763 -5.176 -0.079 RESID 28 (K): -1.747 -0.327 -2.010 -1.862 -2.767 -0.180 RESID 29 (I): 5.844 -0.376 -1.374 -2.083 -4.430 -0.661 RESID 30 (L): 8.066 -1.012 ----- -0.594 -4.308 0.879 RESID 31 (S): 3.642 -0.102 ----- -2.015 -2.890 -0.131 RESID 32 (K): -2.861 0.098 -3.819 -3.265 -3.531 -0.059 RESID 33 (N): 4.289 0.050 -0.789 -4.377 -5.631 0.019 RESID 34 (I): -1.302 0.414 -1.648 -2.475 -2.216 -0.059 RESID 35 (V): 0.178 0.026 -2.073 -2.682 -0.574 0.826 RESID 36 (A): -1.883 -0.060 -2.930 -1.452 -3.399 0.254 RESID 37 (V): -4.175 0.100 -1.984 -2.910 -4.373 -0.476 RESID 38 (G): -2.457 ----- -2.920 -2.019 ----- 0.232 RESID 39 (S): -1.248 0.040 ----- -3.919 -2.915 -0.451 RESID 40 (L): -0.128 -0.070 -0.276 -1.173 -1.073 0.189 RESID 41 (R): 3.084 -0.209 -4.033 -1.865 -3.590 -0.589 RESID 42 (R): -5.157 -0.652 -5.229 -2.003 -3.047 -0.628 RESID 43 (E): -1.755 -0.379 -1.974 -2.963 -3.893 -0.101 RESID 44 (E): 0.007 -0.266 -4.954 -0.177 -4.452 -0.825 RESID 45 (K): -5.685 -0.318 -1.801 -1.600 -2.723 -0.721 RESID 46 (M): -1.365 0.216 -2.760 -5.105 -4.472 0.292 RESID 47 (L): -0.094 -0.223 -3.581 -3.729 -3.293 0.850 RESID 48 (N): 4.067 -0.059 -3.462 -2.921 -3.744 1.264 RESID 49 (D): 3.871 -0.709 ----- -3.610 -4.554 -0.058 RESID 50 (V): -3.740 -0.134 -4.793 -2.005 -1.789 -0.668 RESID 51 (D): -1.623 -0.122 ----- -2.628 -3.296 0.419 RESID 52 (L): 6.734 -0.411 -4.487 -3.700 -1.707 0.897 RESID 53 (L): 6.226 -0.487 ----- -2.603 -0.978 0.280 RESID 54 (I): 2.660 -0.054 -2.271 -3.160 -3.223 0.358 RESID 55 (I): -1.078 -0.040 -1.849 -4.536 -5.313 0.751 RESID 56 (V): 4.475 -0.295 ----- -1.962 -4.274 0.610 RESID 57 (P): ----- -0.079 -2.124 -1.299 -2.088 ----- RESID 58 (E): -3.823 0.247 -2.708 -3.401 -2.505 -1.060 RESID 59 (K): 1.185 -0.085 -1.849 -2.924 -2.979 0.097 RESID 60 (K): -1.984 0.266 -3.630 -3.437 -2.649 0.900 RESID 61 (L): -2.340 0.805 -3.365 -4.389 -1.767 -0.343 RESID 62 (L): -0.060 -0.100 ----- -1.275 -2.682 -0.276 RESID 63 (K): -3.671 -0.046 -5.962 -3.463 -3.370 0.553 RESID 64 (H): -3.455 0.166 -3.255 -4.041 0.838 0.022 RESID 65 (V): 0.569 -0.111 -3.211 -0.255 -2.572 -0.218 RESID 66 (L): -5.110 -0.110 -2.182 -1.868 -4.353 1.444 RESID 67 (P): ----- 0.207 -3.549 -2.403 -3.095 ----- RESID 68 (N): -3.585 0.299 ----- -4.502 -3.116 -1.037 RESID 69 (I): -0.587 0.057 -2.450 -3.081 -4.210 -1.525 RESID 70 (R): -0.867 -0.047 -1.976 -3.055 -4.794 -0.261 RESID 71 (I): 0.087 -0.135 -3.042 -2.409 -5.391 -1.189 RESID 72 (K): 0.500 -0.032 -2.231 -2.355 -2.444 0.107 RESID 73 (G): 0.612 ----- -2.851 -1.911 ----- 0.202 RESID 74 (L): -0.406 0.217 -2.437 -2.855 -3.302 -0.168 RESID 75 (S): 1.634 -0.026 -3.310 -2.042 -2.829 0.439 RESID 76 (F): -2.377 -0.057 -3.783 -2.366 -2.077 0.140 RESID 77 (S): 0.459 -0.084 ----- -3.599 -1.874 0.096 RESID 78 (V): -1.294 -0.104 -2.130 -1.821 -2.777 0.317 RESID 79 (K): 1.339 -0.444 -0.813 -0.488 -6.634 0.011 RESID 80 (V): -3.876 -0.023 ----- -1.797 -2.715 -0.845 RESID 81 (C): 0.791 -0.065 -3.986 -1.472 -4.022 0.083 RESID 82 (G): 2.012 ----- -5.827 -5.044 ----- -0.441 RESID 83 (E): -3.034 -0.488 -1.700 -0.117 -1.753 -0.222 RESID 84 (R): -4.350 0.377 -2.097 -4.047 -1.746 0.253 RESID 85 (K): -1.729 0.603 -3.322 -3.765 -1.754 -1.153 RESID 86 (C): 8.022 0.226 -4.876 -4.505 -2.963 0.605 RESID 87 (V): 2.647 0.362 -1.954 -2.306 -2.751 -0.327 RESID 88 (L): 0.569 0.056 -1.960 -3.286 -4.200 0.513 RESID 89 (F): -0.525 0.346 -1.218 -3.847 -5.565 0.185 RESID 90 (I): 2.174 -0.353 -3.145 -3.433 -3.444 -0.006 RESID 91 (E): -3.119 -0.026 -1.657 -2.633 -5.692 -1.260 RESID 92 (W): 2.793 -0.378 -2.705 -2.854 -3.353 0.691 RESID 93 (E): 6.487 -0.504 -3.259 -3.026 -4.983 -0.344 RESID 94 (K): -3.186 -0.290 -3.257 -2.177 -3.540 -0.177 RESID 95 (K): 2.877 0.084 -2.560 -2.748 -3.585 0.230 RESID 96 (T): 2.499 0.149 -1.560 -1.051 -3.722 -0.011 RESID 97 (Y): 1.841 -0.106 -4.267 -2.903 -2.897 -0.262 RESID 98 (Q): 2.784 0.061 -4.085 -2.385 -2.978 -0.414 RESID 99 (L): 3.688 -0.144 -4.219 -3.030 -1.428 0.283 RESID 100 (D): 0.833 0.357 ----- -4.180 -2.668 0.322 RESID 101 (L): 0.246 0.046 -2.515 -3.524 -3.148 0.529 RESID 102 (F): 0.242 0.259 ----- -3.178 -2.572 0.184 RESID 103 (T): -8.231 1.093 -2.105 -5.435 -0.098 -0.250 RESID 104 (A): -7.001 -0.444 -2.140 -2.593 -1.610 -0.350 RESID 105 (L): 0.844 -0.152 -6.896 -2.457 -3.357 -0.928 RESID 106 (A): -0.299 -0.190 0.464 -1.181 -3.221 -0.233 RESID 107 (E): 1.206 0.132 -2.127 -1.450 -3.020 0.945 RESID 108 (E): -3.701 0.391 ----- -4.305 -1.905 -0.151 RESID 109 (K): -1.966 -0.227 -6.154 -1.431 -2.338 -0.080 RESID 110 (P): ----- -0.478 -4.841 -1.878 -3.519 ----- RESID 111 (Y): -4.618 -0.438 -1.365 -3.995 -3.605 -1.914 RESID 112 (A): 1.887 -0.219 -3.483 -2.846 -2.071 -0.228 RESID 113 (I): -0.079 -0.659 -3.147 0.683 -0.917 0.494 RESID 114 (F): -0.227 0.351 -1.875 -1.785 -0.756 -0.500 RESID 115 (H): -0.552 0.120 -2.577 -1.971 -0.002 0.365 RESID 116 (F): -4.443 -0.070 -1.630 -2.550 -3.220 0.663 RESID 117 (T): 1.345 0.275 ----- -2.427 -3.776 -0.042 RESID 118 (G): 0.466 ----- -4.336 -3.186 ----- -1.355 RESID 119 (P): ----- -0.009 -2.010 -1.790 -1.246 ----- RESID 120 (V): -4.032 -0.308 -2.610 -0.345 -3.555 0.831 RESID 121 (S): -1.830 -0.223 ----- -2.694 -3.902 0.161 RESID 122 (Y): 2.489 0.087 -3.734 -4.448 -1.332 -1.267 RESID 123 (L): -2.057 -0.075 -1.939 -3.131 -3.213 0.362 RESID 124 (I): -1.183 0.014 -2.211 -2.168 -2.066 0.372 RESID 125 (R): 0.734 0.145 -1.661 -1.580 -2.120 -0.627 RESID 126 (I): 2.219 0.189 -5.793 -3.942 -3.817 0.184 RESID 127 (R): -2.483 -0.038 -1.224 -1.433 -1.730 0.271 RESID 128 (A): 1.266 0.015 -2.007 -2.316 -2.968 -0.108 RESID 129 (A): -0.631 0.199 -1.183 -2.760 -2.760 -0.062 RESID 130 (L): -0.198 0.178 -2.474 -3.511 -3.068 -0.270 RESID 131 (K): 1.548 0.103 -1.752 -2.093 -2.327 0.316 RESID 132 (K): 0.407 -0.054 -3.340 -1.987 -2.698 -0.416 RESID 133 (K): 0.440 0.021 -4.465 -3.253 -1.908 -0.208 RESID 134 (N): -3.820 0.060 -1.920 -2.009 -2.837 0.204 RESID 135 (Y): -2.311 0.602 -0.669 -3.745 -3.159 -0.785 RESID 136 (K): -1.813 -0.247 -4.294 -2.362 -1.881 0.649 RESID 137 (L): 1.230 0.091 -3.354 -3.844 0.181 0.126 RESID 138 (N): 5.485 -0.145 -2.914 -2.810 -6.669 0.263 RESID 139 (Q): -2.983 -0.481 -5.070 -4.750 -4.725 0.632 RESID 140 (Y): 8.260 0.114 ----- -3.346 -3.542 1.410 RESID 141 (G): 1.549 ----- -6.600 -3.308 ----- -0.185 RESID 142 (L): -1.177 -0.292 -5.132 -2.905 -2.615 -1.050 RESID 143 (F): -1.059 -0.029 -2.481 -3.205 0.121 -0.223 RESID 144 (K): -1.879 0.318 -2.867 -1.905 -1.115 0.048 RESID 145 (N): -0.190 -0.083 ----- -1.226 -3.270 0.400 RESID 146 (Q): 2.340 -0.011 ----- -3.112 -2.262 0.305 RESID 147 (T): -0.078 0.060 -2.907 -3.143 -1.645 0.098 RESID 148 (L): 0.073 -0.637 -1.848 -1.781 -2.620 -0.066 RESID 149 (V): 2.071 -0.328 -1.716 -2.356 -4.720 0.044 RESID 150 (P): ----- 0.084 -2.539 -2.650 -5.117 ----- RESID 151 (L): 6.571 -0.306 -1.467 -2.444 0.360 -0.332 RESID 152 (K): 4.256 0.048 -2.822 -3.770 -4.322 0.534 RESID 153 (I): -2.153 0.191 -0.648 -3.299 -0.619 -0.375 RESID 154 (T): -3.370 -0.090 ----- -1.715 -0.612 0.935 RESID 155 (T): -3.089 0.353 -2.480 -4.595 -0.825 0.119 RESID 156 (E): -0.840 -0.117 ----- -4.363 -2.028 0.575 RESID 157 (K): 1.293 -0.007 -3.048 -1.575 -1.896 0.095 RESID 158 (E): -1.561 -0.204 -2.900 -2.794 -1.350 -0.402 RESID 159 (L): -1.054 -0.272 -4.767 -2.319 -3.317 -0.438 RESID 160 (I): 1.147 -0.266 -3.338 -2.264 -1.248 -0.472 RESID 161 (K): -2.605 0.224 -0.872 -2.905 -2.858 -0.833 RESID 162 (E): 1.828 -0.051 -2.151 -2.470 -3.082 0.530 RESID 163 (L): -0.714 0.167 ----- -3.128 -2.928 -0.174 RESID 164 (G): 0.013 ----- -2.447 -2.178 ----- 0.026 RESID 165 (F): -0.389 -0.092 -2.699 -2.060 -2.401 -0.723 RESID 166 (T): 2.523 -0.506 -1.707 -0.474 -3.846 -0.105 RESID 167 (Y): 1.564 -0.635 ----- -0.195 -3.352 0.278 RESID 168 (R): 1.533 0.094 -1.730 -4.079 -1.888 -1.255 RESID 169 (I): 2.053 -0.199 -3.849 1.227 -6.179 0.540 RESID 170 (P): ----- -0.730 -3.620 -0.615 -2.078 ----- RESID 171 (K): -5.065 0.237 -4.427 -3.557 -1.829 0.298 RESID 172 (K): 0.130 -0.085 -2.669 -3.101 -2.540 0.264 RESID 173 (R): 3.354 -0.411 -5.177 -1.396 -1.109 -0.702 DATA CS_STAT_INFO N RMS: 2.987 ppm Count: 166 Average Difference: 0.049 +/- 2.996 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 180 Average Difference: 0.061 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 3.153 ppm Count: 148 Average Difference: 2.858 +/- 1.336 ppm DATA CS_STAT_INFO CA RMS: 2.837 ppm Count: 172 Average Difference: 2.582 +/- 1.178 ppm DATA CS_STAT_INFO CB RMS: 3.111 ppm Count: 164 Average Difference: 2.803 +/- 1.355 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 166 Average Difference: 0.041 +/- 0.588 ppm