For BMRB entry 19036: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.654 4.654 4.606 0.048 RESID 2 (D): CA 54.799 54.799 53.706 1.093 RESID 2 (D): CB 41.496 41.496 41.054 0.442 RESID 3 (Q): N 119.900 119.900 120.414 -0.514 RESID 3 (Q): HA 4.399 4.399 4.154 0.245 RESID 3 (Q): CA 55.646 55.646 55.804 -0.158 RESID 3 (Q): CB 29.996 29.996 29.567 0.429 RESID 3 (Q): H 8.385 8.385 7.645 0.740 RESID 4 (L): N 123.270 123.270 127.012 -3.742 RESID 4 (L): HA 4.681 4.681 4.360 0.321 RESID 4 (L): CA 54.516 54.516 55.150 -0.634 RESID 4 (L): CB 43.666 43.666 42.865 0.801 RESID 4 (L): H 8.351 8.351 8.328 0.023 RESID 5 (T): N 113.150 113.150 114.511 -1.361 RESID 5 (T): HA 4.479 4.479 4.555 -0.076 RESID 5 (T): CA 60.553 60.553 60.587 -0.034 RESID 5 (T): CB 71.232 71.232 71.859 -0.627 RESID 5 (T): H 8.764 8.764 8.086 0.678 RESID 6 (E): N 120.490 120.490 123.102 -2.612 RESID 6 (E): HA 3.994 3.994 4.029 -0.035 RESID 6 (E): CA 60.091 60.091 59.470 0.621 RESID 6 (E): CB 29.307 29.307 29.273 0.034 RESID 6 (E): H 9.066 9.066 9.046 0.020 RESID 7 (E): N 119.640 119.640 117.961 1.679 RESID 7 (E): HA 4.081 4.081 3.986 0.095 RESID 7 (E): CA 60.055 60.055 59.116 0.939 RESID 7 (E): CB 29.194 29.194 29.219 -0.025 RESID 7 (E): H 8.769 8.769 8.653 0.116 RESID 8 (Q): N 120.420 120.420 118.722 1.698 RESID 8 (Q): HA 3.857 3.857 3.971 -0.114 RESID 8 (Q): CA 58.691 58.691 58.395 0.296 RESID 8 (Q): CB 29.295 29.295 28.565 0.730 RESID 8 (Q): H 7.779 7.779 7.461 0.318 RESID 9 (I): N 119.530 119.530 119.585 -0.055 RESID 9 (I): HA 3.699 3.699 3.604 0.095 RESID 9 (I): CA 66.284 66.284 64.721 1.563 RESID 9 (I): CB 37.882 37.882 37.759 0.123 RESID 9 (I): H 8.391 8.391 7.329 1.062 RESID 10 (A): N 121.270 121.270 121.911 -0.641 RESID 10 (A): HA 4.140 4.140 3.868 0.272 RESID 10 (A): CA 55.569 55.569 55.249 0.320 RESID 10 (A): CB 17.977 17.977 17.936 0.041 RESID 10 (A): H 8.040 8.040 7.493 0.547 RESID 11 (E): N 119.830 119.830 119.234 0.596 RESID 11 (E): HA 4.159 4.159 4.011 0.148 RESID 11 (E): CA 59.438 59.438 59.097 0.341 RESID 11 (E): CB 29.098 29.098 29.435 -0.337 RESID 11 (E): H 7.841 7.841 7.468 0.373 RESID 12 (F): N 120.250 120.250 116.887 3.363 RESID 12 (F): HA 5.033 5.033 4.756 0.277 RESID 12 (F): CA 59.113 59.113 57.105 2.007 RESID 12 (F): CB 37.727 37.727 38.443 -0.716 RESID 12 (F): H 8.641 8.641 7.286 1.355 RESID 13 (K): N 123.680 123.680 121.874 1.806 RESID 13 (K): HA 4.038 4.038 4.053 -0.015 RESID 13 (K): CA 60.228 60.228 60.410 -0.182 RESID 13 (K): CB 32.020 32.020 32.210 -0.190 RESID 13 (K): H 9.273 9.273 8.231 1.042 RESID 14 (E): N 120.480 120.480 119.222 1.258 RESID 14 (E): HA 4.150 4.150 4.093 0.057 RESID 14 (E): CA 59.283 59.283 59.168 0.115 RESID 14 (E): CB 29.163 29.163 29.250 -0.087 RESID 14 (E): H 7.873 7.873 7.756 0.117 RESID 15 (A): N 122.590 122.590 122.277 0.313 RESID 15 (A): HA 4.285 4.285 4.137 0.148 RESID 15 (A): CA 55.370 55.370 55.058 0.312 RESID 15 (A): CB 18.190 18.190 18.531 -0.341 RESID 15 (A): H 8.045 8.045 7.677 0.368 RESID 16 (F): N 119.110 119.110 119.485 -0.375 RESID 16 (F): HA 3.314 3.314 3.915 -0.601 RESID 16 (F): CA 62.091 62.091 60.374 1.717 RESID 16 (F): CB 39.813 39.813 39.188 0.625 RESID 16 (F): H 8.804 8.804 8.323 0.481 RESID 17 (S): N 113.200 113.200 114.183 -0.983 RESID 17 (S): HA 4.139 4.139 3.946 0.193 RESID 17 (S): CA 61.542 61.542 61.378 0.164 RESID 17 (S): CB 63.424 63.424 63.068 0.356 RESID 17 (S): H 8.083 8.083 8.026 0.057 RESID 18 (L): N 120.840 120.840 121.241 -0.401 RESID 18 (L): HA 3.981 3.981 3.976 0.005 RESID 18 (L): CA 57.258 57.258 57.572 -0.314 RESID 18 (L): CB 41.565 41.565 41.993 -0.428 RESID 18 (L): H 7.436 7.436 7.293 0.143 RESID 19 (F): N 114.020 114.020 115.374 -1.354 RESID 19 (F): HA 4.237 4.237 4.162 0.075 RESID 19 (F): CA 59.258 59.258 59.942 -0.684 RESID 19 (F): CB 41.732 41.732 39.017 2.715 RESID 19 (F): H 7.180 7.180 7.418 -0.238 RESID 20 (D): N 117.440 117.440 118.518 -1.078 RESID 20 (D): HA 4.579 4.579 4.582 -0.003 RESID 20 (D): CA 52.295 52.295 52.585 -0.290 RESID 20 (D): CB 39.167 39.167 39.280 -0.113 RESID 20 (D): H 7.844 7.844 7.452 0.392 RESID 21 (K): N 124.410 124.410 124.311 0.099 RESID 21 (K): HA 3.990 3.990 3.966 0.024 RESID 21 (K): CA 58.379 58.379 58.598 -0.219 RESID 21 (K): CB 32.623 32.623 32.428 0.195 RESID 21 (K): H 7.728 7.728 7.871 -0.143 RESID 22 (D): N 114.060 114.060 117.649 -3.589 RESID 22 (D): HA 4.625 4.625 4.470 0.155 RESID 22 (D): CA 52.921 52.921 55.800 -2.879 RESID 22 (D): CB 39.728 39.728 40.924 -1.196 RESID 22 (D): H 8.095 8.095 8.692 -0.597 RESID 23 (G): N 109.390 109.390 107.524 1.866 RESID 23 (G): CA 47.250 47.250 45.990 1.260 RESID 23 (G): H 7.717 7.717 7.876 -0.159 RESID 24 (D): N 120.860 120.860 120.706 0.154 RESID 24 (D): HA 4.564 4.564 4.616 -0.052 RESID 24 (D): CA 53.918 53.918 52.955 0.963 RESID 24 (D): CB 40.569 40.569 40.146 0.423 RESID 24 (D): H 8.472 8.472 8.074 0.398 RESID 25 (G): N 113.090 113.090 109.068 4.022 RESID 25 (G): CA 45.542 45.542 45.700 -0.158 RESID 25 (G): H 10.619 10.619 8.378 2.241 RESID 26 (T): N 112.600 112.600 111.296 1.304 RESID 26 (T): HA 5.391 5.391 5.281 0.110 RESID 26 (T): CA 59.883 59.883 59.892 -0.009 RESID 26 (T): CB 72.786 72.786 72.105 0.681 RESID 26 (T): H 8.211 8.211 8.631 -0.420 RESID 27 (I): N 126.830 126.830 124.302 2.528 RESID 27 (I): HA 4.895 4.895 4.414 0.481 RESID 27 (I): CA 60.856 60.856 60.426 0.430 RESID 27 (I): CB 39.926 39.926 39.602 0.324 RESID 27 (I): H 9.876 9.876 8.470 1.406 RESID 28 (T): N 116.500 116.500 117.599 -1.099 RESID 28 (T): HA 4.811 4.811 4.988 -0.177 RESID 28 (T): CA 59.216 59.216 59.699 -0.483 RESID 28 (T): CB 72.541 72.541 71.221 1.320 RESID 28 (T): H 8.439 8.439 9.111 -0.672 RESID 29 (T): N 112.850 112.850 114.897 -2.047 RESID 29 (T): HA 3.807 3.807 3.890 -0.083 RESID 29 (T): CA 66.516 66.516 66.660 -0.144 RESID 29 (T): CB 68.018 68.018 68.523 -0.505 RESID 29 (T): H 9.238 9.238 9.012 0.226 RESID 30 (K): N 121.130 121.130 122.680 -1.550 RESID 30 (K): HA 4.170 4.170 3.978 0.192 RESID 30 (K): CA 59.377 59.377 59.611 -0.234 RESID 30 (K): CB 32.823 32.823 32.145 0.678 RESID 30 (K): H 7.688 7.688 8.284 -0.596 RESID 31 (E): N 121.920 121.920 119.688 2.232 RESID 31 (E): HA 4.062 4.062 4.036 0.026 RESID 31 (E): CA 59.579 59.579 59.422 0.157 RESID 31 (E): CB 29.837 29.837 29.680 0.157 RESID 31 (E): H 7.783 7.783 7.536 0.247 RESID 32 (L): N 120.570 120.570 120.871 -0.301 RESID 32 (L): HA 4.145 4.145 4.095 0.050 RESID 32 (L): CA 58.321 58.321 58.004 0.317 RESID 32 (L): CB 42.697 42.697 42.122 0.575 RESID 32 (L): H 8.705 8.705 8.116 0.589 RESID 33 (G): N 105.720 105.720 106.005 -0.285 RESID 33 (G): H 8.753 8.753 8.448 0.305 RESID 34 (T): N 118.370 118.370 119.097 -0.727 RESID 34 (T): HA 3.961 3.961 3.907 0.054 RESID 34 (T): CA 67.097 67.097 67.315 -0.218 RESID 34 (T): CB 68.869 68.869 68.712 0.157 RESID 34 (T): H 8.071 8.071 7.898 0.173 RESID 35 (V): N 122.170 122.170 122.121 0.049 RESID 35 (V): HA 3.609 3.609 3.771 -0.162 RESID 35 (V): CA 66.538 66.538 65.206 1.332 RESID 35 (V): CB 31.589 31.589 31.763 -0.174 RESID 35 (V): H 7.738 7.738 7.578 0.160 RESID 36 (M): N 118.620 118.620 118.839 -0.219 RESID 36 (M): HA 4.043 4.043 4.131 -0.088 RESID 36 (M): CA 59.594 59.594 58.715 0.879 RESID 36 (M): CB 31.850 31.850 32.426 -0.576 RESID 36 (M): H 8.559 8.559 8.561 -0.002 RESID 37 (R): N 118.920 118.920 119.093 -0.173 RESID 37 (R): HA 4.798 4.798 4.199 0.599 RESID 37 (R): CA 59.518 59.518 59.460 0.058 RESID 37 (R): CB 30.189 30.189 30.017 0.172 RESID 37 (R): H 8.638 8.638 8.364 0.274 RESID 38 (S): N 119.000 119.000 114.937 4.063 RESID 38 (S): HA 4.420 4.420 4.183 0.237 RESID 38 (S): CA 61.682 61.682 61.090 0.592 RESID 38 (S): CB 62.890 62.890 62.850 0.040 RESID 38 (S): H 7.994 7.994 7.739 0.255 RESID 39 (L): N 120.790 120.790 120.415 0.375 RESID 39 (L): HA 4.498 4.498 4.167 0.331 RESID 39 (L): CA 54.405 54.405 54.985 -0.580 RESID 39 (L): CB 41.979 41.979 41.579 0.400 RESID 39 (L): H 7.426 7.426 7.393 0.033 RESID 40 (G): N 106.830 106.830 107.790 -0.960 RESID 40 (G): CA 45.713 45.713 45.561 0.152 RESID 40 (G): H 7.896 7.896 7.716 0.180 RESID 41 (Q): N 118.330 118.330 119.112 -0.782 RESID 41 (Q): HA 4.503 4.503 4.566 -0.063 RESID 41 (Q): CA 54.585 54.585 54.245 0.340 RESID 41 (Q): CB 30.591 30.591 31.773 -1.182 RESID 41 (Q): H 7.865 7.865 7.689 0.176 RESID 42 (N): N 116.490 116.490 117.508 -1.018 RESID 42 (N): HA 5.214 5.214 5.035 0.179 RESID 42 (N): CA 51.351 51.351 51.112 0.239 RESID 42 (N): CB 39.402 39.402 38.295 1.107 RESID 42 (N): H 8.771 8.771 8.518 0.253 RESID 43 (P): HA 4.779 4.779 4.705 0.074 RESID 43 (P): CA 62.475 62.475 62.886 -0.411 RESID 43 (P): CB 32.084 32.084 33.149 -1.065 RESID 44 (T): N 113.050 113.050 113.505 -0.455 RESID 44 (T): HA 4.487 4.487 4.540 -0.053 RESID 44 (T): CA 60.565 60.565 59.817 0.748 RESID 44 (T): CB 71.260 71.260 71.640 -0.380 RESID 44 (T): H 8.808 8.808 8.292 0.516 RESID 45 (E): N 120.700 120.700 122.507 -1.807 RESID 45 (E): HA 4.001 4.001 4.022 -0.021 RESID 45 (E): CA 60.082 60.082 59.959 0.123 RESID 45 (E): CB 29.129 29.129 29.200 -0.071 RESID 45 (E): H 8.842 8.842 9.053 -0.211 RESID 46 (A): N 120.880 120.880 121.701 -0.821 RESID 46 (A): HA 4.125 4.125 4.167 -0.042 RESID 46 (A): CA 55.125 55.125 54.953 0.172 RESID 46 (A): CB 18.342 18.342 18.127 0.215 RESID 46 (A): H 8.305 8.305 8.301 0.004 RESID 47 (E): N 118.780 118.780 119.469 -0.689 RESID 47 (E): HA 4.040 4.040 4.075 -0.035 RESID 47 (E): CA 59.144 59.144 59.079 0.065 RESID 47 (E): CB 29.886 29.886 29.663 0.223 RESID 47 (E): H 7.736 7.736 7.595 0.141 RESID 48 (L): N 120.120 120.120 119.457 0.663 RESID 48 (L): HA 4.079 4.079 4.065 0.014 RESID 48 (L): CA 57.955 57.955 57.496 0.459 RESID 48 (L): CB 42.516 42.516 41.811 0.705 RESID 48 (L): H 8.169 8.169 7.745 0.424 RESID 49 (Q): N 118.390 118.390 119.716 -1.326 RESID 49 (Q): HA 3.849 3.849 3.911 -0.062 RESID 49 (Q): CA 58.676 58.676 59.417 -0.741 RESID 49 (Q): CB 28.341 28.341 28.128 0.213 RESID 49 (Q): H 8.235 8.235 8.111 0.124 RESID 50 (D): N 120.090 120.090 120.016 0.074 RESID 50 (D): HA 4.439 4.439 4.380 0.059 RESID 50 (D): CA 57.643 57.643 56.988 0.655 RESID 50 (D): CB 40.366 40.366 40.645 -0.279 RESID 50 (D): H 8.164 8.164 7.674 0.490 RESID 51 (M): N 119.330 119.330 118.933 0.397 RESID 51 (M): HA 4.021 4.021 4.112 -0.091 RESID 51 (M): CA 59.332 59.332 59.507 -0.175 RESID 51 (M): CB 33.713 33.713 33.217 0.496 RESID 51 (M): H 7.909 7.909 7.385 0.524 RESID 52 (I): N 118.080 118.080 118.927 -0.847 RESID 52 (I): HA 3.581 3.581 3.661 -0.080 RESID 52 (I): CA 64.476 64.476 64.549 -0.074 RESID 52 (I): CB 37.177 37.177 37.440 -0.263 RESID 52 (I): H 7.767 7.767 8.370 -0.603 RESID 53 (N): N 117.980 117.980 118.261 -0.281 RESID 53 (N): HA 4.417 4.417 4.440 -0.023 RESID 53 (N): CA 55.988 55.988 56.021 -0.033 RESID 53 (N): CB 38.211 38.211 38.113 0.098 RESID 53 (N): H 8.669 8.669 8.612 0.057 RESID 54 (E): N 116.350 116.350 119.471 -3.121 RESID 54 (E): HA 4.066 4.066 4.129 -0.063 RESID 54 (E): CA 58.930 58.930 58.970 -0.040 RESID 54 (E): CB 30.404 30.404 29.713 0.691 RESID 54 (E): H 7.566 7.566 7.829 -0.263 RESID 55 (V): N 110.520 110.520 116.367 -5.847 RESID 55 (V): HA 4.366 4.366 4.176 0.190 RESID 55 (V): CA 61.089 61.089 60.875 0.214 RESID 55 (V): CB 33.088 33.088 32.524 0.564 RESID 55 (V): H 7.242 7.242 7.335 -0.093 RESID 56 (D): N 121.390 121.390 120.729 0.661 RESID 56 (D): HA 4.582 4.582 4.629 -0.047 RESID 56 (D): CA 53.916 53.916 54.050 -0.134 RESID 56 (D): CB 40.588 40.588 40.532 0.056 RESID 56 (D): H 7.749 7.749 7.446 0.303 RESID 57 (A): N 131.640 131.640 130.218 1.422 RESID 57 (A): HA 4.247 4.247 4.252 -0.005 RESID 57 (A): CA 54.341 54.341 53.502 0.839 RESID 57 (A): CB 19.800 19.800 19.979 -0.179 RESID 57 (A): H 8.323 8.323 8.080 0.243 RESID 58 (D): N 114.000 114.000 116.348 -2.348 RESID 58 (D): HA 4.682 4.682 4.621 0.061 RESID 58 (D): CA 52.705 52.705 53.136 -0.431 RESID 58 (D): CB 39.931 39.931 40.549 -0.618 RESID 58 (D): H 8.240 8.240 7.967 0.273 RESID 59 (G): N 108.660 108.660 108.537 0.123 RESID 59 (G): CA 47.306 47.306 46.096 1.210 RESID 59 (G): H 7.635 7.635 8.550 -0.915 RESID 60 (N): N 118.730 118.730 118.917 -0.187 RESID 60 (N): HA 4.658 4.658 4.691 -0.033 RESID 60 (N): CA 52.805 52.805 52.185 0.620 RESID 60 (N): CB 37.716 37.716 38.709 -0.993 RESID 60 (N): H 8.184 8.184 9.166 -0.982 RESID 61 (G): N 113.430 113.430 110.181 3.249 RESID 61 (G): CA 45.753 45.753 46.278 -0.525 RESID 61 (G): H 10.605 10.605 8.974 1.631 RESID 62 (T): N 108.750 108.750 109.940 -1.190 RESID 62 (T): HA 4.874 4.874 4.915 -0.041 RESID 62 (T): CA 59.541 59.541 59.712 -0.171 RESID 62 (T): CB 72.168 72.168 72.347 -0.180 RESID 62 (T): H 7.699 7.699 8.306 -0.607 RESID 63 (I): N 123.510 123.510 123.223 0.287 RESID 63 (I): HA 5.160 5.160 4.643 0.517 RESID 63 (I): CA 59.959 59.959 60.441 -0.482 RESID 63 (I): CB 39.836 39.836 39.481 0.354 RESID 63 (I): H 8.823 8.823 8.112 0.711 RESID 64 (D): N 128.370 128.370 128.161 0.209 RESID 64 (D): HA 5.463 5.463 5.116 0.347 RESID 64 (D): CA 52.257 52.257 53.413 -1.156 RESID 64 (D): CB 42.416 42.416 42.432 -0.016 RESID 64 (D): H 8.946 8.946 8.264 0.682 RESID 65 (F): N 118.870 118.870 123.769 -4.899 RESID 65 (F): HA 4.028 4.028 3.736 0.292 RESID 65 (F): CA 63.404 63.404 62.535 0.869 RESID 65 (F): CB 36.123 36.123 36.716 -0.593 RESID 65 (F): H 9.000 9.000 8.537 0.463 RESID 66 (P): HA 3.918 3.918 3.580 0.338 RESID 66 (P): CA 66.799 66.799 65.680 1.120 RESID 66 (P): CB 30.789 30.789 30.733 0.056 RESID 67 (E): N 117.930 117.930 119.106 -1.176 RESID 67 (E): HA 4.088 4.088 3.965 0.123 RESID 67 (E): CA 58.965 58.965 59.230 -0.265 RESID 67 (E): CB 29.677 29.677 29.209 0.468 RESID 67 (E): H 8.185 8.185 7.688 0.497 RESID 68 (F): N 123.830 123.830 121.292 2.538 RESID 68 (F): HA 3.957 3.957 4.192 -0.235 RESID 68 (F): CA 61.439 61.439 60.702 0.737 RESID 68 (F): CB 40.429 40.429 39.052 1.377 RESID 68 (F): H 8.794 8.794 8.156 0.638 RESID 69 (L): N 119.410 119.410 119.621 -0.211 RESID 69 (L): HA 3.394 3.394 3.381 0.013 RESID 69 (L): CA 58.042 58.042 57.788 0.254 RESID 69 (L): CB 41.246 41.246 41.217 0.029 RESID 69 (L): H 8.662 8.662 7.979 0.683 RESID 70 (T): N 115.700 115.700 115.524 0.176 RESID 70 (T): HA 3.783 3.783 3.705 0.078 RESID 70 (T): CA 66.623 66.623 66.907 -0.284 RESID 70 (T): CB 68.592 68.592 68.532 0.060 RESID 70 (T): H 7.744 7.744 7.580 0.164 RESID 71 (M): N 121.350 121.350 121.415 -0.065 RESID 71 (M): HA 3.889 3.889 3.875 0.014 RESID 71 (M): CA 58.859 58.859 59.328 -0.468 RESID 71 (M): CB 32.676 32.676 32.502 0.174 RESID 71 (M): H 7.622 7.622 7.277 0.345 RESID 72 (M): N 117.390 117.390 116.258 1.132 RESID 72 (M): HA 3.973 3.973 3.967 0.006 RESID 72 (M): CA 56.030 56.030 57.349 -1.319 RESID 72 (M): CB 30.934 30.934 31.200 -0.266 RESID 72 (M): H 8.066 8.066 7.445 0.621 RESID 73 (A): N 121.670 121.670 121.119 0.551 RESID 73 (A): HA 4.103 4.103 4.198 -0.095 RESID 73 (A): CA 54.517 54.517 53.702 0.815 RESID 73 (A): CB 18.381 18.381 18.610 -0.229 RESID 73 (A): H 8.276 8.276 7.684 0.592 RESID 74 (R): N 117.220 117.220 118.975 -1.755 RESID 74 (R): HA 4.113 4.113 3.907 0.206 RESID 74 (R): CA 58.327 58.327 59.098 -0.771 RESID 74 (R): CB 30.378 30.378 29.812 0.566 RESID 74 (R): H 7.539 7.539 8.243 -0.704 RESID 75 (K): N 119.120 119.120 119.743 -0.623 RESID 75 (K): HA 4.261 4.261 4.009 0.252 RESID 75 (K): CA 56.990 56.990 59.116 -2.126 RESID 75 (K): CB 32.412 32.412 31.912 0.500 RESID 75 (K): H 7.833 7.833 7.337 0.496 RESID 76 (M): N 118.860 118.860 118.290 0.570 RESID 76 (M): HA 4.370 4.370 4.251 0.119 RESID 76 (M): CA 56.700 56.700 57.838 -1.138 RESID 76 (M): CB 32.981 32.981 32.463 0.518 RESID 76 (M): H 8.000 8.000 7.900 0.100 RESID 77 (K): N 120.200 120.200 116.712 3.488 RESID 77 (K): HA 4.352 4.352 4.245 0.107 RESID 77 (K): CA 56.709 56.709 56.314 0.395 RESID 77 (K): CB 33.138 33.138 32.508 0.630 RESID 77 (K): H 7.866 7.866 7.659 0.207 RESID 78 (D): N 121.430 121.430 117.233 4.197 RESID 78 (D): HA 4.691 4.691 4.360 0.331 RESID 78 (D): CA 54.771 54.771 55.495 -0.724 RESID 78 (D): CB 41.222 41.222 39.121 2.101 RESID 78 (D): H 8.250 8.250 8.102 0.148 RESID 79 (T): N 114.390 114.390 111.701 2.689 RESID 79 (T): HA 4.337 4.337 4.223 0.114 RESID 79 (T): CA 62.349 62.349 64.926 -2.577 RESID 79 (T): CB 69.875 69.875 69.247 0.628 RESID 79 (T): H 8.093 8.093 7.580 0.513 RESID 80 (D): N 123.460 123.460 121.405 2.055 RESID 80 (D): HA 4.721 4.721 4.657 0.064 RESID 80 (D): CA 54.655 54.655 55.892 -1.237 RESID 80 (D): CB 41.416 41.416 40.261 1.155 RESID 80 (D): H 8.455 8.455 8.645 -0.190 RESID 81 (S): N 117.440 117.440 115.938 1.502 RESID 81 (S): HA 4.455 4.455 4.076 0.379 RESID 81 (S): CA 59.571 59.571 62.404 -2.833 RESID 81 (S): CB 63.825 63.825 62.916 0.909 RESID 81 (S): H 8.505 8.505 8.687 -0.182 RESID 82 (E): N 122.380 122.380 121.006 1.374 RESID 82 (E): HA 4.185 4.185 4.039 0.146 RESID 82 (E): CA 58.800 58.800 59.514 -0.714 RESID 82 (E): CB 29.660 29.660 29.234 0.426 RESID 82 (E): H 8.508 8.508 8.131 0.377 RESID 83 (E): N 119.670 119.670 119.374 0.296 RESID 83 (E): HA 4.085 4.085 4.056 0.029 RESID 83 (E): CA 59.576 59.576 59.203 0.373 RESID 83 (E): CB 29.410 29.410 29.545 -0.135 RESID 83 (E): H 8.297 8.297 8.034 0.263 RESID 84 (E): N 118.700 118.700 120.642 -1.942 RESID 84 (E): HA 4.135 4.135 4.228 -0.093 RESID 84 (E): CA 59.523 59.523 58.724 0.799 RESID 84 (E): CB 29.607 29.607 29.290 0.318 RESID 84 (E): H 8.218 8.218 7.989 0.229 RESID 85 (I): N 121.500 121.500 120.486 1.014 RESID 85 (I): HA 3.981 3.981 3.736 0.245 RESID 85 (I): CA 64.941 64.941 65.530 -0.589 RESID 85 (I): CB 37.484 37.484 37.811 -0.327 RESID 85 (I): H 7.980 7.980 8.551 -0.571 RESID 86 (R): N 121.710 121.710 118.388 3.322 RESID 86 (R): HA 4.186 4.186 4.284 -0.098 RESID 86 (R): CA 60.202 60.202 59.641 0.561 RESID 86 (R): CB 30.026 30.026 30.178 -0.152 RESID 86 (R): H 8.471 8.471 8.005 0.466 RESID 87 (E): N 118.710 118.710 120.078 -1.368 RESID 87 (E): HA 4.179 4.179 4.157 0.022 RESID 87 (E): CA 58.995 58.995 59.155 -0.160 RESID 87 (E): CB 29.201 29.201 29.825 -0.624 RESID 87 (E): H 8.211 8.211 8.300 -0.089 RESID 88 (A): N 121.910 121.910 122.313 -0.403 RESID 88 (A): HA 4.180 4.180 4.185 -0.005 RESID 88 (A): CA 55.275 55.275 55.337 -0.062 RESID 88 (A): CB 17.936 17.936 18.569 -0.633 RESID 88 (A): H 8.037 8.037 8.779 -0.742 RESID 89 (F): N 118.790 118.790 118.649 0.141 RESID 89 (F): HA 3.188 3.188 3.826 -0.638 RESID 89 (F): CA 62.283 62.283 61.431 0.852 RESID 89 (F): CB 39.238 39.238 38.974 0.264 RESID 89 (F): H 8.623 8.623 8.006 0.617 RESID 90 (R): N 115.890 115.890 118.230 -2.340 RESID 90 (R): HA 3.906 3.906 4.173 -0.267 RESID 90 (R): CA 58.950 58.950 59.460 -0.510 RESID 90 (R): CB 30.414 30.414 30.176 0.238 RESID 90 (R): H 7.775 7.775 7.869 -0.094 RESID 91 (V): N 118.320 118.320 117.489 0.831 RESID 91 (V): HA 3.515 3.515 3.756 -0.241 RESID 91 (V): CA 65.726 65.726 64.866 0.860 RESID 91 (V): CB 31.579 31.579 31.943 -0.364 RESID 91 (V): H 7.538 7.538 7.241 0.297 RESID 92 (F): N 115.750 115.750 117.108 -1.358 RESID 92 (F): HA 4.247 4.247 4.153 0.094 RESID 92 (F): CA 60.241 60.241 60.727 -0.485 RESID 92 (F): CB 40.951 40.951 39.119 1.832 RESID 92 (F): H 7.381 7.381 8.057 -0.676 RESID 93 (D): N 116.590 116.590 117.924 -1.334 RESID 93 (D): HA 4.590 4.590 4.765 -0.175 RESID 93 (D): CA 52.466 52.466 52.714 -0.248 RESID 93 (D): CB 38.478 38.478 39.447 -0.969 RESID 93 (D): H 7.900 7.900 7.958 -0.058 RESID 94 (K): N 126.160 126.160 124.501 1.659 RESID 94 (K): HA 3.945 3.945 4.034 -0.089 RESID 94 (K): CA 59.072 59.072 58.534 0.538 RESID 94 (K): CB 32.589 32.589 32.637 -0.048 RESID 94 (K): H 7.790 7.790 7.962 -0.172 RESID 95 (D): N 114.060 114.060 117.197 -3.137 RESID 95 (D): HA 4.579 4.579 4.513 0.066 RESID 95 (D): CA 53.120 53.120 56.082 -2.962 RESID 95 (D): CB 40.043 40.043 41.189 -1.146 RESID 95 (D): H 8.237 8.237 9.302 -1.065 RESID 96 (G): N 109.410 109.410 106.940 2.470 RESID 96 (G): CA 47.263 47.263 46.243 1.020 RESID 96 (G): H 7.839 7.839 8.764 -0.925 RESID 97 (N): N 119.630 119.630 120.168 -0.538 RESID 97 (N): HA 4.659 4.659 4.652 0.007 RESID 97 (N): CA 52.681 52.681 52.788 -0.107 RESID 97 (N): CB 38.311 38.311 38.575 -0.264 RESID 97 (N): H 8.377 8.377 8.153 0.224 RESID 98 (G): N 112.970 112.970 107.544 5.426 RESID 98 (G): CA 45.183 45.183 45.528 -0.345 RESID 98 (G): H 10.687 10.687 8.551 2.136 RESID 99 (Y): N 116.080 116.080 118.808 -2.728 RESID 99 (Y): HA 5.065 5.065 5.364 -0.299 RESID 99 (Y): CA 56.198 56.198 56.833 -0.635 RESID 99 (Y): CB 43.110 43.110 41.801 1.309 RESID 99 (Y): H 7.671 7.671 8.022 -0.351 RESID 100 (I): N 127.320 127.320 124.417 2.903 RESID 100 (I): HA 4.780 4.780 4.581 0.199 RESID 100 (I): CA 60.731 60.731 60.606 0.124 RESID 100 (I): CB 39.050 39.050 38.907 0.143 RESID 100 (I): H 10.163 10.163 8.782 1.381 RESID 101 (S): N 123.810 123.810 123.315 0.495 RESID 101 (S): HA 4.898 4.898 4.772 0.126 RESID 101 (S): CA 55.840 55.840 56.617 -0.777 RESID 101 (S): CB 66.799 66.799 65.649 1.150 RESID 101 (S): H 8.970 8.970 8.022 0.948 RESID 102 (A): N 123.130 123.130 124.228 -1.098 RESID 102 (A): HA 3.927 3.927 4.131 -0.204 RESID 102 (A): CA 56.023 56.023 55.079 0.944 RESID 102 (A): CB 18.139 18.139 18.367 -0.228 RESID 102 (A): H 9.269 9.269 8.838 0.431 RESID 103 (A): N 118.460 118.460 120.473 -2.013 RESID 103 (A): HA 4.058 4.058 4.139 -0.081 RESID 103 (A): CA 55.250 55.250 54.625 0.625 RESID 103 (A): CB 18.492 18.492 18.067 0.425 RESID 103 (A): H 8.294 8.294 8.276 0.018 RESID 104 (E): N 120.070 120.070 119.757 0.313 RESID 104 (E): HA 4.073 4.073 4.044 0.029 RESID 104 (E): CA 59.567 59.567 58.961 0.606 RESID 104 (E): CB 29.262 29.262 29.661 -0.399 RESID 104 (E): H 7.939 7.939 7.615 0.324 RESID 105 (L): N 120.990 120.990 120.211 0.779 RESID 105 (L): HA 4.133 4.133 4.097 0.036 RESID 105 (L): CA 58.618 58.618 57.745 0.873 RESID 105 (L): CB 42.210 42.210 42.001 0.209 RESID 105 (L): H 8.534 8.534 7.541 0.993 RESID 106 (R): N 117.580 117.580 117.466 0.114 RESID 106 (R): HA 3.832 3.832 4.035 -0.203 RESID 106 (R): CA 60.041 60.041 59.383 0.658 RESID 106 (R): CB 30.648 30.648 29.816 0.832 RESID 106 (R): H 8.667 8.667 7.538 1.129 RESID 107 (H): N 118.880 118.880 119.328 -0.448 RESID 107 (H): HA 4.338 4.338 4.292 0.046 RESID 107 (H): CA 59.771 59.771 59.488 0.283 RESID 107 (H): CB 30.491 30.491 29.216 1.275 RESID 107 (H): H 8.071 8.071 7.654 0.417 RESID 108 (V): N 119.170 119.170 118.513 0.657 RESID 108 (V): HA 3.556 3.556 3.239 0.317 RESID 108 (V): CA 66.580 66.580 66.241 0.339 RESID 108 (V): CB 31.920 31.920 31.124 0.796 RESID 108 (V): H 8.107 8.107 7.375 0.732 RESID 109 (M): N 116.290 116.290 117.957 -1.667 RESID 109 (M): HA 4.326 4.326 4.126 0.200 RESID 109 (M): CA 57.824 57.824 59.390 -1.566 RESID 109 (M): CB 31.052 31.052 32.612 -1.560 RESID 109 (M): H 8.280 8.280 7.497 0.783 RESID 110 (T): N 115.190 115.190 117.000 -1.810 RESID 110 (T): HA 4.166 4.166 4.162 0.004 RESID 110 (T): CA 66.182 66.182 67.023 -0.841 RESID 110 (T): CB 68.951 68.951 68.646 0.305 RESID 110 (T): H 8.244 8.244 8.118 0.126 RESID 111 (N): N 122.310 122.310 119.860 2.450 RESID 111 (N): HA 4.502 4.502 4.518 -0.016 RESID 111 (N): CA 55.931 55.931 55.592 0.339 RESID 111 (N): CB 38.585 38.585 38.175 0.410 RESID 111 (N): H 7.904 7.904 7.860 0.044 RESID 112 (L): N 118.850 118.850 118.076 0.774 RESID 112 (L): HA 4.354 4.354 4.560 -0.206 RESID 112 (L): CA 55.274 55.274 54.390 0.884 RESID 112 (L): CB 42.218 42.218 41.648 0.570 RESID 112 (L): H 7.873 7.873 7.226 0.647 RESID 113 (G): N 106.700 106.700 108.033 -1.333 RESID 113 (G): CA 45.596 45.596 45.447 0.149 RESID 113 (G): H 7.844 7.844 7.882 -0.038 RESID 114 (E): N 120.140 120.140 120.774 -0.634 RESID 114 (E): HA 4.459 4.459 4.566 -0.107 RESID 114 (E): CA 55.046 55.046 55.420 -0.374 RESID 114 (E): CB 30.469 30.469 32.311 -1.842 RESID 114 (E): H 7.946 7.946 8.142 -0.196 RESID 115 (K): N 124.130 124.130 122.678 1.452 RESID 115 (K): HA 4.394 4.394 4.525 -0.131 RESID 115 (K): CA 55.794 55.794 56.446 -0.652 RESID 115 (K): CB 32.191 32.191 33.834 -1.643 RESID 115 (K): H 8.646 8.646 8.451 0.195 RESID 116 (L): N 124.840 124.840 125.381 -0.541 RESID 116 (L): HA 4.793 4.793 4.856 -0.063 RESID 116 (L): CA 54.127 54.127 52.952 1.175 RESID 116 (L): CB 44.934 44.934 44.090 0.844 RESID 116 (L): H 8.097 8.097 8.295 -0.198 RESID 117 (T): N 114.690 114.690 110.492 4.198 RESID 117 (T): HA 4.492 4.492 4.498 -0.006 RESID 117 (T): CA 60.751 60.751 60.794 -0.043 RESID 117 (T): CB 71.303 71.303 70.974 0.329 RESID 117 (T): H 9.252 9.252 7.902 1.350 RESID 118 (D): N 121.130 121.130 122.554 -1.424 RESID 118 (D): HA 4.232 4.232 4.276 -0.044 RESID 118 (D): CA 58.080 58.080 57.338 0.742 RESID 118 (D): CB 39.870 39.870 40.638 -0.768 RESID 118 (D): H 8.936 8.936 8.901 0.035 RESID 119 (E): N 119.110 119.110 119.392 -0.282 RESID 119 (E): HA 4.117 4.117 4.075 0.042 RESID 119 (E): CA 60.043 60.043 59.469 0.574 RESID 119 (E): CB 29.135 29.135 29.327 -0.192 RESID 119 (E): H 8.715 8.715 8.671 0.044 RESID 120 (E): N 120.680 120.680 119.070 1.610 RESID 120 (E): HA 4.062 4.062 4.097 -0.035 RESID 120 (E): CA 59.138 59.138 59.240 -0.102 RESID 120 (E): CB 30.420 30.420 29.518 0.902 RESID 120 (E): H 7.809 7.809 7.606 0.203 RESID 121 (V): N 120.660 120.660 119.863 0.797 RESID 121 (V): HA 3.637 3.637 3.793 -0.156 RESID 121 (V): CA 67.003 67.003 65.675 1.328 RESID 121 (V): CB 31.463 31.463 31.226 0.237 RESID 121 (V): H 8.079 8.079 8.044 0.035 RESID 122 (D): N 119.590 119.590 120.550 -0.960 RESID 122 (D): HA 4.349 4.349 4.336 0.013 RESID 122 (D): CA 57.718 57.718 57.827 -0.109 RESID 122 (D): CB 40.593 40.593 40.832 -0.239 RESID 122 (D): H 8.124 8.124 8.648 -0.524 RESID 123 (E): N 119.760 119.760 119.650 0.110 RESID 123 (E): HA 4.051 4.051 3.975 0.076 RESID 123 (E): CA 59.144 59.144 59.151 -0.007 RESID 123 (E): CB 29.161 29.161 29.675 -0.514 RESID 123 (E): H 8.034 8.034 8.292 -0.258 RESID 124 (M): N 119.580 119.580 120.769 -1.189 RESID 124 (M): HA 4.024 4.024 4.100 -0.076 RESID 124 (M): CA 59.353 59.353 59.364 -0.011 RESID 124 (M): CB 33.497 33.497 32.846 0.651 RESID 124 (M): H 7.871 7.871 7.750 0.121 RESID 125 (I): N 118.210 118.210 118.950 -0.740 RESID 125 (I): HA 3.524 3.524 3.663 -0.139 RESID 125 (I): CA 63.855 63.855 65.013 -1.158 RESID 125 (I): CB 36.457 36.457 37.064 -0.607 RESID 125 (I): H 7.953 7.953 7.921 0.032 RESID 126 (R): N 118.420 118.420 119.937 -1.517 RESID 126 (R): HA 4.038 4.038 3.920 0.118 RESID 126 (R): CA 59.809 59.809 59.605 0.204 RESID 126 (R): CB 30.311 30.311 30.286 0.025 RESID 126 (R): H 8.228 8.228 7.862 0.366 RESID 127 (E): N 115.830 115.830 117.721 -1.891 RESID 127 (E): HA 4.026 4.026 4.142 -0.116 RESID 127 (E): CA 58.489 58.489 58.683 -0.194 RESID 127 (E): CB 29.435 29.435 29.984 -0.549 RESID 127 (E): H 7.950 7.950 7.971 -0.021 RESID 128 (A): N 119.010 119.010 119.519 -0.509 RESID 128 (A): HA 4.444 4.444 4.219 0.225 RESID 128 (A): CA 52.125 52.125 52.879 -0.754 RESID 128 (A): CB 21.322 21.322 19.389 1.933 RESID 128 (A): H 7.386 7.386 7.553 -0.167 RESID 129 (D): N 117.790 117.790 119.035 -1.245 RESID 129 (D): HA 4.516 4.516 4.587 -0.071 RESID 129 (D): CA 54.190 54.190 54.573 -0.383 RESID 129 (D): CB 40.587 40.587 39.945 0.642 RESID 129 (D): H 7.913 7.913 7.694 0.219 RESID 130 (I): N 127.770 127.770 125.095 2.675 RESID 130 (I): HA 3.938 3.938 4.057 -0.119 RESID 130 (I): CA 63.431 63.431 62.799 0.632 RESID 130 (I): CB 38.748 38.748 38.548 0.200 RESID 130 (I): H 8.332 8.332 8.736 -0.404 RESID 131 (D): N 116.680 116.680 119.459 -2.779 RESID 131 (D): HA 4.493 4.493 4.508 -0.015 RESID 131 (D): CA 53.734 53.734 54.621 -0.887 RESID 131 (D): CB 40.062 40.062 41.294 -1.232 RESID 131 (D): H 8.371 8.371 9.142 -0.771 RESID 132 (G): N 108.680 108.680 108.940 -0.260 RESID 132 (G): CA 47.587 47.587 45.388 2.199 RESID 132 (G): H 7.636 7.636 8.170 -0.534 RESID 133 (D): N 120.930 120.930 120.772 0.158 RESID 133 (D): HA 4.530 4.530 4.559 -0.029 RESID 133 (D): CA 53.845 53.845 53.558 0.287 RESID 133 (D): CB 40.322 40.322 40.794 -0.472 RESID 133 (D): H 8.378 8.378 8.692 -0.314 RESID 134 (G): N 112.990 112.990 108.236 4.754 RESID 134 (G): CA 45.855 45.855 45.424 0.431 RESID 134 (G): H 10.401 10.401 7.988 2.413 RESID 135 (Q): N 115.490 115.490 117.574 -2.084 RESID 135 (Q): HA 4.887 4.887 4.699 0.188 RESID 135 (Q): CA 53.289 53.289 54.043 -0.754 RESID 135 (Q): CB 32.515 32.515 32.736 -0.221 RESID 135 (Q): H 8.007 8.007 8.508 -0.501 RESID 136 (V): N 125.480 125.480 122.511 2.969 RESID 136 (V): HA 5.213 5.213 4.795 0.418 RESID 136 (V): CA 61.784 61.784 61.020 0.764 RESID 136 (V): CB 33.839 33.839 31.799 2.040 RESID 136 (V): H 9.167 9.167 8.023 1.144 RESID 137 (N): N 129.140 129.140 125.834 3.306 RESID 137 (N): HA 5.288 5.288 5.285 0.003 RESID 137 (N): CA 51.176 51.176 50.502 0.674 RESID 137 (N): CB 38.446 38.446 40.087 -1.641 RESID 137 (N): H 9.576 9.576 8.168 1.408 RESID 138 (Y): N 118.600 118.600 120.970 -2.370 RESID 138 (Y): HA 3.456 3.456 3.988 -0.532 RESID 138 (Y): CA 62.842 62.842 63.667 -0.825 RESID 138 (Y): CB 37.805 37.805 38.127 -0.321 RESID 138 (Y): H 8.464 8.464 8.733 -0.269 RESID 139 (E): N 118.470 118.470 118.965 -0.495 RESID 139 (E): HA 3.686 3.686 3.904 -0.218 RESID 139 (E): CA 60.456 60.456 60.496 -0.040 RESID 139 (E): CB 29.008 29.008 29.073 -0.065 RESID 139 (E): H 8.152 8.152 8.932 -0.780 RESID 140 (E): N 119.970 119.970 119.902 0.068 RESID 140 (E): HA 4.025 4.025 4.104 -0.079 RESID 140 (E): CA 58.655 58.655 59.037 -0.382 RESID 140 (E): CB 29.868 29.868 29.449 0.419 RESID 140 (E): H 8.815 8.815 8.229 0.586 RESID 141 (F): N 124.860 124.860 121.666 3.194 RESID 141 (F): HA 4.000 4.000 4.226 -0.226 RESID 141 (F): CA 61.733 61.733 61.407 0.326 RESID 141 (F): CB 40.089 40.089 39.191 0.898 RESID 141 (F): H 8.927 8.927 8.678 0.249 RESID 142 (V): N 119.400 119.400 118.954 0.446 RESID 142 (V): HA 3.152 3.152 3.371 -0.219 RESID 142 (V): CA 67.139 67.139 67.027 0.112 RESID 142 (V): CB 31.622 31.622 31.787 -0.165 RESID 142 (V): H 8.635 8.635 8.682 -0.047 RESID 143 (Q): N 118.420 118.420 119.384 -0.964 RESID 143 (Q): HA 3.902 3.902 4.048 -0.146 RESID 143 (Q): CA 58.894 58.894 58.224 0.670 RESID 143 (Q): CB 28.186 28.186 28.460 -0.274 RESID 143 (Q): H 7.516 7.516 7.964 -0.448 RESID 144 (M): N 119.410 119.410 117.609 1.801 RESID 144 (M): HA 4.113 4.113 4.180 -0.067 RESID 144 (M): CA 58.360 58.360 58.197 0.163 RESID 144 (M): CB 33.188 33.188 32.923 0.265 RESID 144 (M): H 7.867 7.867 8.300 -0.433 RESID 145 (M): N 114.770 114.770 113.334 1.436 RESID 145 (M): HA 4.263 4.263 4.395 -0.132 RESID 145 (M): CA 55.607 55.607 55.325 0.282 RESID 145 (M): CB 32.224 32.224 32.374 -0.150 RESID 145 (M): H 7.796 7.796 7.396 0.400 RESID 146 (T): N 111.500 111.500 117.211 -5.711 RESID 146 (T): HA 4.325 4.325 4.284 0.041 RESID 146 (T): CA 62.420 62.420 62.078 0.342 RESID 146 (T): CB 70.327 70.327 66.478 3.849 RESID 146 (T): H 7.591 7.591 7.551 0.040 RESID 147 (A): N 127.110 127.110 124.275 2.835 RESID 147 (A): HA 4.319 4.319 4.632 -0.313 RESID 147 (A): CA 52.991 52.991 51.108 1.883 RESID 147 (A): CB 19.162 19.162 20.872 -1.710 RESID 147 (A): H 7.827 7.827 7.654 0.173 N HA C CA CB H RESID 3 (Q): -0.514 0.245 ----- -0.158 0.429 0.740 RESID 4 (L): -3.742 0.321 ----- -0.634 0.801 0.023 RESID 5 (T): -1.361 -0.076 ----- -0.034 -0.627 0.678 RESID 6 (E): -2.612 -0.035 ----- 0.621 0.034 0.020 RESID 7 (E): 1.679 0.095 ----- 0.939 -0.025 0.116 RESID 8 (Q): 1.698 -0.114 ----- 0.296 0.730 0.318 RESID 9 (I): -0.055 0.095 ----- 1.563 0.123 1.062 RESID 10 (A): -0.641 0.272 ----- 0.320 0.041 0.547 RESID 11 (E): 0.596 0.148 ----- 0.341 -0.337 0.373 RESID 12 (F): 3.363 0.277 ----- 2.007 -0.716 1.355 RESID 13 (K): 1.806 -0.015 ----- -0.182 -0.190 1.042 RESID 14 (E): 1.258 0.057 ----- 0.115 -0.087 0.117 RESID 15 (A): 0.313 0.148 ----- 0.312 -0.341 0.368 RESID 16 (F): -0.375 -0.601 ----- 1.717 0.625 0.481 RESID 17 (S): -0.983 0.193 ----- 0.164 0.356 0.057 RESID 18 (L): -0.401 0.005 ----- -0.314 -0.428 0.143 RESID 19 (F): -1.354 0.075 ----- -0.684 2.715 -0.238 RESID 20 (D): -1.078 -0.003 ----- -0.290 -0.113 0.392 RESID 21 (K): 0.099 0.024 ----- -0.219 0.195 -0.143 RESID 22 (D): -3.589 0.155 ----- -2.879 -1.196 -0.597 RESID 23 (G): 1.866 ----- ----- 1.260 ----- -0.159 RESID 24 (D): 0.154 -0.052 ----- 0.963 0.423 0.398 RESID 25 (G): 4.022 ----- ----- -0.158 ----- 2.241 RESID 26 (T): 1.304 0.110 ----- -0.009 0.681 -0.420 RESID 27 (I): 2.528 0.481 ----- 0.430 0.324 1.406 RESID 28 (T): -1.099 -0.177 ----- -0.483 1.320 -0.672 RESID 29 (T): -2.047 -0.083 ----- -0.144 -0.505 0.226 RESID 30 (K): -1.550 0.192 ----- -0.234 0.678 -0.596 RESID 31 (E): 2.232 0.026 ----- 0.157 0.157 0.247 RESID 32 (L): -0.301 0.050 ----- 0.317 0.575 0.589 RESID 33 (G): -0.285 ----- ----- ----- ----- 0.305 RESID 34 (T): -0.727 0.054 ----- -0.218 0.157 0.173 RESID 35 (V): 0.049 -0.162 ----- 1.332 -0.174 0.160 RESID 36 (M): -0.219 -0.088 ----- 0.879 -0.576 -0.002 RESID 37 (R): -0.173 0.599 ----- 0.058 0.172 0.274 RESID 38 (S): 4.063 0.237 ----- 0.592 0.040 0.255 RESID 39 (L): 0.375 0.331 ----- -0.580 0.400 0.033 RESID 40 (G): -0.960 ----- ----- 0.152 ----- 0.180 RESID 41 (Q): -0.782 -0.063 ----- 0.340 -1.182 0.176 RESID 42 (N): -1.018 0.179 ----- 0.239 1.107 0.253 RESID 43 (P): ----- 0.074 ----- -0.411 -1.065 ----- RESID 44 (T): -0.455 -0.053 ----- 0.748 -0.380 0.516 RESID 45 (E): -1.807 -0.021 ----- 0.123 -0.071 -0.211 RESID 46 (A): -0.821 -0.042 ----- 0.172 0.215 0.004 RESID 47 (E): -0.689 -0.035 ----- 0.065 0.223 0.141 RESID 48 (L): 0.663 0.014 ----- 0.459 0.705 0.424 RESID 49 (Q): -1.326 -0.062 ----- -0.741 0.213 0.124 RESID 50 (D): 0.074 0.059 ----- 0.655 -0.279 0.490 RESID 51 (M): 0.397 -0.091 ----- -0.175 0.496 0.524 RESID 52 (I): -0.847 -0.080 ----- -0.074 -0.263 -0.603 RESID 53 (N): -0.281 -0.023 ----- -0.033 0.098 0.057 RESID 54 (E): -3.121 -0.063 ----- -0.040 0.691 -0.263 RESID 55 (V): -5.847 0.190 ----- 0.214 0.564 -0.093 RESID 56 (D): 0.661 -0.047 ----- -0.134 0.056 0.303 RESID 57 (A): 1.422 -0.005 ----- 0.839 -0.179 0.243 RESID 58 (D): -2.348 0.061 ----- -0.431 -0.618 0.273 RESID 59 (G): 0.123 ----- ----- 1.210 ----- -0.915 RESID 60 (N): -0.187 -0.033 ----- 0.620 -0.993 -0.982 RESID 61 (G): 3.249 ----- ----- -0.525 ----- 1.631 RESID 62 (T): -1.190 -0.041 ----- -0.171 -0.180 -0.607 RESID 63 (I): 0.287 0.517 ----- -0.482 0.354 0.711 RESID 64 (D): 0.209 0.347 ----- -1.156 -0.016 0.682 RESID 65 (F): -4.899 0.292 ----- 0.869 -0.593 0.463 RESID 66 (P): ----- 0.338 ----- 1.120 0.056 ----- RESID 67 (E): -1.176 0.123 ----- -0.265 0.468 0.497 RESID 68 (F): 2.538 -0.235 ----- 0.737 1.377 0.638 RESID 69 (L): -0.211 0.013 ----- 0.254 0.029 0.683 RESID 70 (T): 0.176 0.078 ----- -0.284 0.060 0.164 RESID 71 (M): -0.065 0.014 ----- -0.468 0.174 0.345 RESID 72 (M): 1.132 0.006 ----- -1.319 -0.266 0.621 RESID 73 (A): 0.551 -0.095 ----- 0.815 -0.229 0.592 RESID 74 (R): -1.755 0.206 ----- -0.771 0.566 -0.704 RESID 75 (K): -0.623 0.252 ----- -2.126 0.500 0.496 RESID 76 (M): 0.570 0.119 ----- -1.138 0.518 0.100 RESID 77 (K): 3.488 0.107 ----- 0.395 0.630 0.207 RESID 78 (D): 4.197 0.331 ----- -0.724 2.101 0.148 RESID 79 (T): 2.689 0.114 ----- -2.577 0.628 0.513 RESID 80 (D): 2.055 0.064 ----- -1.237 1.155 -0.190 RESID 81 (S): 1.502 0.379 ----- -2.833 0.909 -0.182 RESID 82 (E): 1.374 0.146 ----- -0.714 0.426 0.377 RESID 83 (E): 0.296 0.029 ----- 0.373 -0.135 0.263 RESID 84 (E): -1.942 -0.093 ----- 0.799 0.318 0.229 RESID 85 (I): 1.014 0.245 ----- -0.589 -0.327 -0.571 RESID 86 (R): 3.322 -0.098 ----- 0.561 -0.152 0.466 RESID 87 (E): -1.368 0.022 ----- -0.160 -0.624 -0.089 RESID 88 (A): -0.403 -0.005 ----- -0.062 -0.633 -0.742 RESID 89 (F): 0.141 -0.638 ----- 0.852 0.264 0.617 RESID 90 (R): -2.340 -0.267 ----- -0.510 0.238 -0.094 RESID 91 (V): 0.831 -0.241 ----- 0.860 -0.364 0.297 RESID 92 (F): -1.358 0.094 ----- -0.485 1.832 -0.676 RESID 93 (D): -1.334 -0.175 ----- -0.248 -0.969 -0.058 RESID 94 (K): 1.659 -0.089 ----- 0.538 -0.048 -0.172 RESID 95 (D): -3.137 0.066 ----- -2.962 -1.146 -1.065 RESID 96 (G): 2.470 ----- ----- 1.020 ----- -0.925 RESID 97 (N): -0.538 0.007 ----- -0.107 -0.264 0.224 RESID 98 (G): 5.426 ----- ----- -0.345 ----- 2.136 RESID 99 (Y): -2.728 -0.299 ----- -0.635 1.309 -0.351 RESID 100 (I): 2.903 0.199 ----- 0.124 0.143 1.381 RESID 101 (S): 0.495 0.126 ----- -0.777 1.150 0.948 RESID 102 (A): -1.098 -0.204 ----- 0.944 -0.228 0.431 RESID 103 (A): -2.013 -0.081 ----- 0.625 0.425 0.018 RESID 104 (E): 0.313 0.029 ----- 0.606 -0.399 0.324 RESID 105 (L): 0.779 0.036 ----- 0.873 0.209 0.993 RESID 106 (R): 0.114 -0.203 ----- 0.658 0.832 1.129 RESID 107 (H): -0.448 0.046 ----- 0.283 1.275 0.417 RESID 108 (V): 0.657 0.317 ----- 0.339 0.796 0.732 RESID 109 (M): -1.667 0.200 ----- -1.566 -1.560 0.783 RESID 110 (T): -1.810 0.004 ----- -0.841 0.305 0.126 RESID 111 (N): 2.450 -0.016 ----- 0.339 0.410 0.044 RESID 112 (L): 0.774 -0.206 ----- 0.884 0.570 0.647 RESID 113 (G): -1.333 ----- ----- 0.149 ----- -0.038 RESID 114 (E): -0.634 -0.107 ----- -0.374 -1.842 -0.196 RESID 115 (K): 1.452 -0.131 ----- -0.652 -1.643 0.195 RESID 116 (L): -0.541 -0.063 ----- 1.175 0.844 -0.198 RESID 117 (T): 4.198 -0.006 ----- -0.043 0.329 1.350 RESID 118 (D): -1.424 -0.044 ----- 0.742 -0.768 0.035 RESID 119 (E): -0.282 0.042 ----- 0.574 -0.192 0.044 RESID 120 (E): 1.610 -0.035 ----- -0.102 0.902 0.203 RESID 121 (V): 0.797 -0.156 ----- 1.328 0.237 0.035 RESID 122 (D): -0.960 0.013 ----- -0.109 -0.239 -0.524 RESID 123 (E): 0.110 0.076 ----- -0.007 -0.514 -0.258 RESID 124 (M): -1.189 -0.076 ----- -0.011 0.651 0.121 RESID 125 (I): -0.740 -0.139 ----- -1.158 -0.607 0.032 RESID 126 (R): -1.517 0.118 ----- 0.204 0.025 0.366 RESID 127 (E): -1.891 -0.116 ----- -0.194 -0.549 -0.021 RESID 128 (A): -0.509 0.225 ----- -0.754 1.933 -0.167 RESID 129 (D): -1.245 -0.071 ----- -0.383 0.642 0.219 RESID 130 (I): 2.675 -0.119 ----- 0.632 0.200 -0.404 RESID 131 (D): -2.779 -0.015 ----- -0.887 -1.232 -0.771 RESID 132 (G): -0.260 ----- ----- 2.199 ----- -0.534 RESID 133 (D): 0.158 -0.029 ----- 0.287 -0.472 -0.314 RESID 134 (G): 4.754 ----- ----- 0.431 ----- 2.413 RESID 135 (Q): -2.084 0.188 ----- -0.754 -0.221 -0.501 RESID 136 (V): 2.969 0.418 ----- 0.764 2.040 1.144 RESID 137 (N): 3.306 0.003 ----- 0.674 -1.641 1.408 RESID 138 (Y): -2.370 -0.532 ----- -0.825 -0.321 -0.269 RESID 139 (E): -0.495 -0.218 ----- -0.040 -0.065 -0.780 RESID 140 (E): 0.068 -0.079 ----- -0.382 0.419 0.586 RESID 141 (F): 3.194 -0.226 ----- 0.326 0.898 0.249 RESID 142 (V): 0.446 -0.219 ----- 0.112 -0.165 -0.047 RESID 143 (Q): -0.964 -0.146 ----- 0.670 -0.274 -0.448 RESID 144 (M): 1.801 -0.067 ----- 0.163 0.265 -0.433 RESID 145 (M): 1.436 -0.132 ----- 0.282 -0.150 0.400 RESID 146 (T): -5.711 0.041 ----- 0.342 3.849 0.040 RESID 147 (A): 2.835 -0.313 ----- 1.883 -1.710 0.173 DATA CS_STAT_INFO N RMS: 1.965 ppm Count: 143 Average Difference: -0.053 +/- 1.972 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 157 Average Difference: -0.050 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.855 ppm Count: 145 Average Difference: -0.049 +/- 0.856 ppm DATA CS_STAT_INFO CB RMS: 0.829 ppm Count: 135 Average Difference: -0.133 +/- 0.822 ppm DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 143 Average Difference: -0.208 +/- 0.601 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.654 4.654 4.641 0.013 RESID 2 (D): CA 54.799 54.799 54.801 -0.002 RESID 2 (D): CB 41.496 41.496 40.982 0.514 RESID 3 (Q): N 119.900 119.900 117.657 2.243 RESID 3 (Q): HA 4.399 4.399 4.165 0.234 RESID 3 (Q): CA 55.646 55.646 56.951 -1.305 RESID 3 (Q): CB 29.996 29.996 28.996 1.000 RESID 3 (Q): H 8.385 8.385 8.268 0.117 RESID 4 (L): N 123.270 123.270 119.460 3.810 RESID 4 (L): HA 4.681 4.681 4.613 0.068 RESID 4 (L): CA 54.516 54.516 54.286 0.230 RESID 4 (L): CB 43.666 43.666 44.187 -0.521 RESID 4 (L): H 8.351 8.351 7.700 0.651 RESID 5 (T): N 113.150 113.150 112.307 0.843 RESID 5 (T): HA 4.479 4.479 4.540 -0.061 RESID 5 (T): CA 60.553 60.553 59.988 0.565 RESID 5 (T): CB 71.232 71.232 71.576 -0.344 RESID 5 (T): H 8.764 8.764 8.198 0.566 RESID 6 (E): N 120.490 120.490 122.835 -2.345 RESID 6 (E): HA 3.994 3.994 3.977 0.017 RESID 6 (E): CA 60.091 60.091 59.642 0.449 RESID 6 (E): CB 29.307 29.307 29.358 -0.051 RESID 6 (E): H 9.066 9.066 9.010 0.056 RESID 7 (E): N 119.640 119.640 118.051 1.589 RESID 7 (E): HA 4.081 4.081 4.032 0.049 RESID 7 (E): CA 60.055 60.055 59.296 0.759 RESID 7 (E): CB 29.194 29.194 28.950 0.244 RESID 7 (E): H 8.769 8.769 8.684 0.085 RESID 8 (Q): N 120.420 120.420 119.416 1.004 RESID 8 (Q): HA 3.857 3.857 4.009 -0.152 RESID 8 (Q): CA 58.691 58.691 58.578 0.114 RESID 8 (Q): CB 29.295 29.295 28.253 1.042 RESID 8 (Q): H 7.779 7.779 7.484 0.295 RESID 9 (I): N 119.530 119.530 119.258 0.272 RESID 9 (I): HA 3.699 3.699 3.578 0.121 RESID 9 (I): CA 66.284 66.284 64.583 1.701 RESID 9 (I): CB 37.882 37.882 37.819 0.063 RESID 9 (I): H 8.391 8.391 7.368 1.023 RESID 10 (A): N 121.270 121.270 121.875 -0.605 RESID 10 (A): HA 4.140 4.140 3.861 0.279 RESID 10 (A): CA 55.569 55.569 55.210 0.359 RESID 10 (A): CB 17.977 17.977 17.936 0.042 RESID 10 (A): H 8.040 8.040 7.482 0.558 RESID 11 (E): N 119.830 119.830 118.682 1.148 RESID 11 (E): HA 4.159 4.159 4.003 0.156 RESID 11 (E): CA 59.438 59.438 59.168 0.270 RESID 11 (E): CB 29.098 29.098 29.412 -0.314 RESID 11 (E): H 7.841 7.841 7.555 0.286 RESID 12 (F): N 120.250 120.250 116.816 3.434 RESID 12 (F): HA 5.033 5.033 4.742 0.291 RESID 12 (F): CA 59.113 59.113 56.929 2.184 RESID 12 (F): CB 37.727 37.727 38.443 -0.716 RESID 12 (F): H 8.641 8.641 7.125 1.516 RESID 13 (K): N 123.680 123.680 122.041 1.639 RESID 13 (K): HA 4.038 4.038 4.015 0.023 RESID 13 (K): CA 60.228 60.228 60.343 -0.115 RESID 13 (K): CB 32.020 32.020 32.214 -0.194 RESID 13 (K): H 9.273 9.273 8.108 1.165 RESID 14 (E): N 120.480 120.480 117.968 2.512 RESID 14 (E): HA 4.150 4.150 4.125 0.025 RESID 14 (E): CA 59.283 59.283 59.221 0.062 RESID 14 (E): CB 29.163 29.163 29.341 -0.178 RESID 14 (E): H 7.873 7.873 7.751 0.122 RESID 15 (A): N 122.590 122.590 121.662 0.928 RESID 15 (A): HA 4.285 4.285 4.248 0.037 RESID 15 (A): CA 55.370 55.370 54.757 0.613 RESID 15 (A): CB 18.190 18.190 18.526 -0.336 RESID 15 (A): H 8.045 8.045 7.745 0.300 RESID 16 (F): N 119.110 119.110 119.374 -0.264 RESID 16 (F): HA 3.314 3.314 3.944 -0.630 RESID 16 (F): CA 62.091 62.091 61.007 1.084 RESID 16 (F): CB 39.813 39.813 39.188 0.625 RESID 16 (F): H 8.804 8.804 8.331 0.473 RESID 17 (S): N 113.200 113.200 114.010 -0.810 RESID 17 (S): HA 4.139 4.139 4.050 0.089 RESID 17 (S): CA 61.542 61.542 61.950 -0.408 RESID 17 (S): CB 63.424 63.424 62.973 0.451 RESID 17 (S): H 8.083 8.083 7.794 0.289 RESID 18 (L): N 120.840 120.840 119.955 0.885 RESID 18 (L): HA 3.981 3.981 3.938 0.043 RESID 18 (L): CA 57.258 57.258 57.360 -0.102 RESID 18 (L): CB 41.565 41.565 41.975 -0.410 RESID 18 (L): H 7.436 7.436 7.470 -0.034 RESID 19 (F): N 114.020 114.020 113.635 0.385 RESID 19 (F): HA 4.237 4.237 4.158 0.079 RESID 19 (F): CA 59.258 59.258 59.811 -0.553 RESID 19 (F): CB 41.732 41.732 39.092 2.640 RESID 19 (F): H 7.180 7.180 7.375 -0.195 RESID 20 (D): N 117.440 117.440 118.661 -1.221 RESID 20 (D): HA 4.579 4.579 4.558 0.021 RESID 20 (D): CA 52.295 52.295 52.599 -0.304 RESID 20 (D): CB 39.167 39.167 39.184 -0.017 RESID 20 (D): H 7.844 7.844 7.414 0.430 RESID 21 (K): N 124.410 124.410 124.357 0.053 RESID 21 (K): HA 3.990 3.990 3.961 0.029 RESID 21 (K): CA 58.379 58.379 58.639 -0.260 RESID 21 (K): CB 32.623 32.623 32.425 0.198 RESID 21 (K): H 7.728 7.728 7.882 -0.154 RESID 22 (D): N 114.060 114.060 117.628 -3.568 RESID 22 (D): HA 4.625 4.625 4.473 0.152 RESID 22 (D): CA 52.921 52.921 55.870 -2.949 RESID 22 (D): CB 39.728 39.728 40.953 -1.225 RESID 22 (D): H 8.095 8.095 9.043 -0.948 RESID 23 (G): N 109.390 109.390 107.588 1.802 RESID 23 (G): CA 47.250 47.250 45.771 1.479 RESID 23 (G): H 7.717 7.717 8.097 -0.380 RESID 24 (D): N 120.860 120.860 121.215 -0.355 RESID 24 (D): HA 4.564 4.564 4.629 -0.065 RESID 24 (D): CA 53.918 53.918 52.786 1.132 RESID 24 (D): CB 40.569 40.569 40.360 0.209 RESID 24 (D): H 8.472 8.472 7.996 0.476 RESID 25 (G): N 113.090 113.090 108.555 4.535 RESID 25 (G): CA 45.542 45.542 45.874 -0.333 RESID 25 (G): H 10.619 10.619 8.189 2.430 RESID 26 (T): N 112.600 112.600 110.421 2.179 RESID 26 (T): HA 5.391 5.391 5.259 0.132 RESID 26 (T): CA 59.883 59.883 59.888 -0.005 RESID 26 (T): CB 72.786 72.786 72.338 0.448 RESID 26 (T): H 8.211 8.211 8.612 -0.401 RESID 27 (I): N 126.830 126.830 123.889 2.941 RESID 27 (I): HA 4.895 4.895 4.669 0.226 RESID 27 (I): CA 60.856 60.856 60.294 0.562 RESID 27 (I): CB 39.926 39.926 39.849 0.077 RESID 27 (I): H 9.876 9.876 8.502 1.374 RESID 28 (T): N 116.500 116.500 117.839 -1.339 RESID 28 (T): HA 4.811 4.811 4.974 -0.163 RESID 28 (T): CA 59.216 59.216 59.614 -0.398 RESID 28 (T): CB 72.541 72.541 71.474 1.067 RESID 28 (T): H 8.439 8.439 9.325 -0.886 RESID 29 (T): N 112.850 112.850 115.731 -2.881 RESID 29 (T): HA 3.807 3.807 3.937 -0.130 RESID 29 (T): CA 66.516 66.516 66.098 0.418 RESID 29 (T): CB 68.018 68.018 68.230 -0.212 RESID 29 (T): H 9.238 9.238 9.021 0.217 RESID 30 (K): N 121.130 121.130 121.904 -0.774 RESID 30 (K): HA 4.170 4.170 4.077 0.093 RESID 30 (K): CA 59.377 59.377 59.468 -0.091 RESID 30 (K): CB 32.823 32.823 31.946 0.877 RESID 30 (K): H 7.688 7.688 8.171 -0.483 RESID 31 (E): N 121.920 121.920 120.186 1.734 RESID 31 (E): HA 4.062 4.062 4.015 0.047 RESID 31 (E): CA 59.579 59.579 59.469 0.110 RESID 31 (E): CB 29.837 29.837 29.650 0.187 RESID 31 (E): H 7.783 7.783 7.555 0.228 RESID 32 (L): N 120.570 120.570 120.879 -0.309 RESID 32 (L): HA 4.145 4.145 4.097 0.048 RESID 32 (L): CA 58.321 58.321 58.017 0.304 RESID 32 (L): CB 42.697 42.697 42.116 0.581 RESID 32 (L): H 8.705 8.705 8.126 0.579 RESID 33 (G): N 105.720 105.720 105.785 -0.065 RESID 33 (G): H 8.753 8.753 8.167 0.586 RESID 34 (T): N 118.370 118.370 118.986 -0.616 RESID 34 (T): HA 3.961 3.961 3.953 0.008 RESID 34 (T): CA 67.097 67.097 67.451 -0.354 RESID 34 (T): CB 68.869 68.869 68.738 0.131 RESID 34 (T): H 8.071 8.071 7.811 0.260 RESID 35 (V): N 122.170 122.170 121.901 0.269 RESID 35 (V): HA 3.609 3.609 3.857 -0.248 RESID 35 (V): CA 66.538 66.538 64.911 1.627 RESID 35 (V): CB 31.589 31.589 31.677 -0.088 RESID 35 (V): H 7.738 7.738 7.510 0.228 RESID 36 (M): N 118.620 118.620 118.746 -0.126 RESID 36 (M): HA 4.043 4.043 4.166 -0.123 RESID 36 (M): CA 59.594 59.594 58.556 1.038 RESID 36 (M): CB 31.850 31.850 32.374 -0.524 RESID 36 (M): H 8.559 8.559 8.702 -0.143 RESID 37 (R): N 118.920 118.920 119.283 -0.363 RESID 37 (R): HA 4.798 4.798 4.206 0.592 RESID 37 (R): CA 59.518 59.518 59.481 0.037 RESID 37 (R): CB 30.189 30.189 29.997 0.192 RESID 37 (R): H 8.638 8.638 8.568 0.070 RESID 38 (S): N 119.000 119.000 116.073 2.927 RESID 38 (S): HA 4.420 4.420 4.209 0.211 RESID 38 (S): CA 61.682 61.682 61.317 0.365 RESID 38 (S): CB 62.890 62.890 62.860 0.030 RESID 38 (S): H 7.994 7.994 7.605 0.389 RESID 39 (L): N 120.790 120.790 121.902 -1.112 RESID 39 (L): HA 4.498 4.498 4.277 0.221 RESID 39 (L): CA 54.405 54.405 54.786 -0.381 RESID 39 (L): CB 41.979 41.979 41.910 0.069 RESID 39 (L): H 7.426 7.426 7.369 0.057 RESID 40 (G): N 106.830 106.830 107.705 -0.875 RESID 40 (G): CA 45.713 45.713 45.106 0.607 RESID 40 (G): H 7.896 7.896 7.772 0.124 RESID 41 (Q): N 118.330 118.330 119.331 -1.001 RESID 41 (Q): HA 4.503 4.503 4.544 -0.041 RESID 41 (Q): CA 54.585 54.585 54.247 0.338 RESID 41 (Q): CB 30.591 30.591 31.343 -0.752 RESID 41 (Q): H 7.865 7.865 7.645 0.220 RESID 42 (N): N 116.490 116.490 119.471 -2.981 RESID 42 (N): HA 5.214 5.214 4.964 0.250 RESID 42 (N): CA 51.351 51.351 50.533 0.818 RESID 42 (N): CB 39.402 39.402 38.088 1.314 RESID 42 (N): H 8.771 8.771 8.426 0.345 RESID 43 (P): HA 4.779 4.779 4.819 -0.040 RESID 43 (P): CA 62.475 62.475 62.763 -0.288 RESID 43 (P): CB 32.084 32.084 32.749 -0.665 RESID 44 (T): N 113.050 113.050 112.631 0.419 RESID 44 (T): HA 4.487 4.487 4.649 -0.162 RESID 44 (T): CA 60.565 60.565 59.892 0.673 RESID 44 (T): CB 71.260 71.260 70.754 0.506 RESID 44 (T): H 8.808 8.808 8.143 0.665 RESID 45 (E): N 120.700 120.700 121.871 -1.171 RESID 45 (E): HA 4.001 4.001 4.009 -0.008 RESID 45 (E): CA 60.082 60.082 59.807 0.275 RESID 45 (E): CB 29.129 29.129 29.211 -0.082 RESID 45 (E): H 8.842 8.842 8.947 -0.105 RESID 46 (A): N 120.880 120.880 121.452 -0.572 RESID 46 (A): HA 4.125 4.125 4.152 -0.027 RESID 46 (A): CA 55.125 55.125 54.773 0.352 RESID 46 (A): CB 18.342 18.342 18.014 0.328 RESID 46 (A): H 8.305 8.305 8.206 0.099 RESID 47 (E): N 118.780 118.780 119.476 -0.696 RESID 47 (E): HA 4.040 4.040 4.083 -0.043 RESID 47 (E): CA 59.144 59.144 59.005 0.139 RESID 47 (E): CB 29.886 29.886 29.679 0.207 RESID 47 (E): H 7.736 7.736 7.590 0.146 RESID 48 (L): N 120.120 120.120 119.188 0.932 RESID 48 (L): HA 4.079 4.079 4.103 -0.024 RESID 48 (L): CA 57.955 57.955 57.170 0.785 RESID 48 (L): CB 42.516 42.516 41.726 0.790 RESID 48 (L): H 8.169 8.169 7.825 0.344 RESID 49 (Q): N 118.390 118.390 119.949 -1.559 RESID 49 (Q): HA 3.849 3.849 3.919 -0.070 RESID 49 (Q): CA 58.676 58.676 59.305 -0.629 RESID 49 (Q): CB 28.341 28.341 28.021 0.320 RESID 49 (Q): H 8.235 8.235 7.848 0.387 RESID 50 (D): N 120.090 120.090 119.963 0.127 RESID 50 (D): HA 4.439 4.439 4.366 0.073 RESID 50 (D): CA 57.643 57.643 56.869 0.774 RESID 50 (D): CB 40.366 40.366 40.610 -0.244 RESID 50 (D): H 8.164 8.164 7.629 0.535 RESID 51 (M): N 119.330 119.330 119.178 0.152 RESID 51 (M): HA 4.021 4.021 4.159 -0.138 RESID 51 (M): CA 59.332 59.332 58.652 0.680 RESID 51 (M): CB 33.713 33.713 32.923 0.790 RESID 51 (M): H 7.909 7.909 7.261 0.648 RESID 52 (I): N 118.080 118.080 116.498 1.582 RESID 52 (I): HA 3.581 3.581 3.835 -0.254 RESID 52 (I): CA 64.476 64.476 64.047 0.429 RESID 52 (I): CB 37.177 37.177 37.568 -0.391 RESID 52 (I): H 7.767 7.767 7.953 -0.186 RESID 53 (N): N 117.980 117.980 119.342 -1.362 RESID 53 (N): HA 4.417 4.417 4.457 -0.040 RESID 53 (N): CA 55.988 55.988 56.214 -0.226 RESID 53 (N): CB 38.211 38.211 38.143 0.068 RESID 53 (N): H 8.669 8.669 8.716 -0.047 RESID 54 (E): N 116.350 116.350 119.135 -2.785 RESID 54 (E): HA 4.066 4.066 4.146 -0.080 RESID 54 (E): CA 58.930 58.930 58.880 0.050 RESID 54 (E): CB 30.404 30.404 29.668 0.736 RESID 54 (E): H 7.566 7.566 8.007 -0.441 RESID 55 (V): N 110.520 110.520 118.075 -7.555 RESID 55 (V): HA 4.366 4.366 4.213 0.153 RESID 55 (V): CA 61.089 61.089 60.888 0.201 RESID 55 (V): CB 33.088 33.088 33.416 -0.328 RESID 55 (V): H 7.242 7.242 7.461 -0.219 RESID 56 (D): N 121.390 121.390 121.135 0.255 RESID 56 (D): HA 4.582 4.582 4.722 -0.140 RESID 56 (D): CA 53.916 53.916 53.117 0.799 RESID 56 (D): CB 40.588 40.588 40.487 0.101 RESID 56 (D): H 7.749 7.749 7.545 0.204 RESID 57 (A): N 131.640 131.640 128.960 2.680 RESID 57 (A): HA 4.247 4.247 4.296 -0.049 RESID 57 (A): CA 54.341 54.341 53.104 1.237 RESID 57 (A): CB 19.800 19.800 20.050 -0.250 RESID 57 (A): H 8.323 8.323 8.606 -0.283 RESID 58 (D): N 114.000 114.000 118.207 -4.207 RESID 58 (D): HA 4.682 4.682 4.666 0.016 RESID 58 (D): CA 52.705 52.705 54.567 -1.862 RESID 58 (D): CB 39.931 39.931 41.261 -1.330 RESID 58 (D): H 8.240 8.240 8.159 0.081 RESID 59 (G): N 108.660 108.660 108.812 -0.152 RESID 59 (G): CA 47.306 47.306 45.934 1.372 RESID 59 (G): H 7.635 7.635 8.669 -1.034 RESID 60 (N): N 118.730 118.730 119.164 -0.434 RESID 60 (N): HA 4.658 4.658 4.747 -0.089 RESID 60 (N): CA 52.805 52.805 51.773 1.032 RESID 60 (N): CB 37.716 37.716 38.536 -0.820 RESID 60 (N): H 8.184 8.184 8.041 0.143 RESID 61 (G): N 113.430 113.430 109.948 3.482 RESID 61 (G): CA 45.753 45.753 46.054 -0.302 RESID 61 (G): H 10.605 10.605 8.702 1.903 RESID 62 (T): N 108.750 108.750 108.946 -0.196 RESID 62 (T): HA 4.874 4.874 4.926 -0.052 RESID 62 (T): CA 59.541 59.541 59.263 0.278 RESID 62 (T): CB 72.168 72.168 72.474 -0.306 RESID 62 (T): H 7.699 7.699 8.169 -0.470 RESID 63 (I): N 123.510 123.510 123.212 0.298 RESID 63 (I): HA 5.160 5.160 4.751 0.409 RESID 63 (I): CA 59.959 59.959 60.545 -0.586 RESID 63 (I): CB 39.836 39.836 39.481 0.354 RESID 63 (I): H 8.823 8.823 8.195 0.628 RESID 64 (D): N 128.370 128.370 128.223 0.147 RESID 64 (D): HA 5.463 5.463 5.094 0.369 RESID 64 (D): CA 52.257 52.257 53.087 -0.830 RESID 64 (D): CB 42.416 42.416 42.066 0.350 RESID 64 (D): H 8.946 8.946 8.432 0.514 RESID 65 (F): N 118.870 118.870 124.528 -5.658 RESID 65 (F): HA 4.028 4.028 3.712 0.316 RESID 65 (F): CA 63.404 63.404 62.489 0.915 RESID 65 (F): CB 36.123 36.123 36.587 -0.464 RESID 65 (F): H 9.000 9.000 8.468 0.532 RESID 66 (P): HA 3.918 3.918 3.525 0.393 RESID 66 (P): CA 66.799 66.799 65.754 1.045 RESID 66 (P): CB 30.789 30.789 30.686 0.103 RESID 67 (E): N 117.930 117.930 119.014 -1.084 RESID 67 (E): HA 4.088 4.088 3.975 0.113 RESID 67 (E): CA 58.965 58.965 59.294 -0.329 RESID 67 (E): CB 29.677 29.677 29.207 0.470 RESID 67 (E): H 8.185 8.185 7.711 0.474 RESID 68 (F): N 123.830 123.830 121.375 2.455 RESID 68 (F): HA 3.957 3.957 4.219 -0.262 RESID 68 (F): CA 61.439 61.439 60.781 0.658 RESID 68 (F): CB 40.429 40.429 39.204 1.225 RESID 68 (F): H 8.794 8.794 8.138 0.656 RESID 69 (L): N 119.410 119.410 119.649 -0.239 RESID 69 (L): HA 3.394 3.394 3.525 -0.131 RESID 69 (L): CA 58.042 58.042 57.972 0.070 RESID 69 (L): CB 41.246 41.246 41.267 -0.021 RESID 69 (L): H 8.662 8.662 8.111 0.551 RESID 70 (T): N 115.700 115.700 115.486 0.214 RESID 70 (T): HA 3.783 3.783 3.730 0.053 RESID 70 (T): CA 66.623 66.623 66.882 -0.259 RESID 70 (T): CB 68.592 68.592 68.566 0.027 RESID 70 (T): H 7.744 7.744 7.556 0.188 RESID 71 (M): N 121.350 121.350 121.437 -0.087 RESID 71 (M): HA 3.889 3.889 3.964 -0.075 RESID 71 (M): CA 58.859 58.859 59.003 -0.144 RESID 71 (M): CB 32.676 32.676 32.607 0.069 RESID 71 (M): H 7.622 7.622 7.349 0.273 RESID 72 (M): N 117.390 117.390 116.230 1.160 RESID 72 (M): HA 3.973 3.973 3.965 0.008 RESID 72 (M): CA 56.030 56.030 57.305 -1.275 RESID 72 (M): CB 30.934 30.934 31.201 -0.267 RESID 72 (M): H 8.066 8.066 7.556 0.510 RESID 73 (A): N 121.670 121.670 121.214 0.456 RESID 73 (A): HA 4.103 4.103 4.115 -0.012 RESID 73 (A): CA 54.517 54.517 54.208 0.309 RESID 73 (A): CB 18.381 18.381 18.271 0.110 RESID 73 (A): H 8.276 8.276 7.765 0.511 RESID 74 (R): N 117.220 117.220 118.783 -1.563 RESID 74 (R): HA 4.113 4.113 3.918 0.195 RESID 74 (R): CA 58.327 58.327 58.992 -0.665 RESID 74 (R): CB 30.378 30.378 29.806 0.572 RESID 74 (R): H 7.539 7.539 8.061 -0.522 RESID 75 (K): N 119.120 119.120 119.771 -0.651 RESID 75 (K): HA 4.261 4.261 4.014 0.247 RESID 75 (K): CA 56.990 56.990 59.155 -2.165 RESID 75 (K): CB 32.412 32.412 31.948 0.464 RESID 75 (K): H 7.833 7.833 7.306 0.527 RESID 76 (M): N 118.860 118.860 117.717 1.143 RESID 76 (M): HA 4.370 4.370 4.228 0.142 RESID 76 (M): CA 56.700 56.700 58.249 -1.549 RESID 76 (M): CB 32.981 32.981 32.489 0.492 RESID 76 (M): H 8.000 8.000 7.829 0.171 RESID 77 (K): N 120.200 120.200 116.780 3.420 RESID 77 (K): HA 4.352 4.352 4.200 0.152 RESID 77 (K): CA 56.709 56.709 56.512 0.197 RESID 77 (K): CB 33.138 33.138 32.506 0.632 RESID 77 (K): H 7.866 7.866 7.714 0.152 RESID 78 (D): N 121.430 121.430 117.068 4.362 RESID 78 (D): HA 4.691 4.691 4.396 0.295 RESID 78 (D): CA 54.771 54.771 55.491 -0.720 RESID 78 (D): CB 41.222 41.222 39.149 2.073 RESID 78 (D): H 8.250 8.250 8.122 0.128 RESID 79 (T): N 114.390 114.390 111.715 2.675 RESID 79 (T): HA 4.337 4.337 4.239 0.098 RESID 79 (T): CA 62.349 62.349 64.566 -2.217 RESID 79 (T): CB 69.875 69.875 69.359 0.516 RESID 79 (T): H 8.093 8.093 7.686 0.407 RESID 80 (D): N 123.460 123.460 120.928 2.532 RESID 80 (D): HA 4.721 4.721 4.709 0.012 RESID 80 (D): CA 54.655 54.655 56.068 -1.413 RESID 80 (D): CB 41.416 41.416 40.701 0.715 RESID 80 (D): H 8.455 8.455 8.622 -0.167 RESID 81 (S): N 117.440 117.440 115.627 1.813 RESID 81 (S): HA 4.455 4.455 4.164 0.291 RESID 81 (S): CA 59.571 59.571 61.947 -2.376 RESID 81 (S): CB 63.825 63.825 62.577 1.248 RESID 81 (S): H 8.505 8.505 8.697 -0.192 RESID 82 (E): N 122.380 122.380 122.267 0.113 RESID 82 (E): HA 4.185 4.185 4.025 0.160 RESID 82 (E): CA 58.800 58.800 59.364 -0.564 RESID 82 (E): CB 29.660 29.660 29.140 0.520 RESID 82 (E): H 8.508 8.508 8.008 0.500 RESID 83 (E): N 119.670 119.670 120.253 -0.583 RESID 83 (E): HA 4.085 4.085 4.046 0.039 RESID 83 (E): CA 59.576 59.576 59.459 0.117 RESID 83 (E): CB 29.410 29.410 29.585 -0.175 RESID 83 (E): H 8.297 8.297 8.191 0.106 RESID 84 (E): N 118.700 118.700 119.359 -0.659 RESID 84 (E): HA 4.135 4.135 4.202 -0.067 RESID 84 (E): CA 59.523 59.523 59.450 0.073 RESID 84 (E): CB 29.607 29.607 29.461 0.146 RESID 84 (E): H 8.218 8.218 7.962 0.256 RESID 85 (I): N 121.500 121.500 120.570 0.930 RESID 85 (I): HA 3.981 3.981 3.758 0.223 RESID 85 (I): CA 64.941 64.941 65.624 -0.683 RESID 85 (I): CB 37.484 37.484 37.897 -0.413 RESID 85 (I): H 7.980 7.980 8.385 -0.405 RESID 86 (R): N 121.710 121.710 118.416 3.294 RESID 86 (R): HA 4.186 4.186 4.370 -0.184 RESID 86 (R): CA 60.202 60.202 59.520 0.682 RESID 86 (R): CB 30.026 30.026 30.130 -0.104 RESID 86 (R): H 8.471 8.471 7.958 0.513 RESID 87 (E): N 118.710 118.710 120.784 -2.074 RESID 87 (E): HA 4.179 4.179 4.217 -0.038 RESID 87 (E): CA 58.995 58.995 59.276 -0.281 RESID 87 (E): CB 29.201 29.201 29.662 -0.461 RESID 87 (E): H 8.211 8.211 8.058 0.153 RESID 88 (A): N 121.910 121.910 122.131 -0.221 RESID 88 (A): HA 4.180 4.180 4.200 -0.020 RESID 88 (A): CA 55.275 55.275 55.129 0.146 RESID 88 (A): CB 17.936 17.936 18.270 -0.334 RESID 88 (A): H 8.037 8.037 8.304 -0.267 RESID 89 (F): N 118.790 118.790 119.641 -0.851 RESID 89 (F): HA 3.188 3.188 3.750 -0.562 RESID 89 (F): CA 62.283 62.283 61.278 1.005 RESID 89 (F): CB 39.238 39.238 38.963 0.275 RESID 89 (F): H 8.623 8.623 7.927 0.696 RESID 90 (R): N 115.890 115.890 119.686 -3.796 RESID 90 (R): HA 3.906 3.906 4.113 -0.207 RESID 90 (R): CA 58.950 58.950 59.612 -0.662 RESID 90 (R): CB 30.414 30.414 30.074 0.340 RESID 90 (R): H 7.775 7.775 8.270 -0.495 RESID 91 (V): N 118.320 118.320 118.021 0.299 RESID 91 (V): HA 3.515 3.515 3.704 -0.189 RESID 91 (V): CA 65.726 65.726 65.321 0.405 RESID 91 (V): CB 31.579 31.579 32.005 -0.426 RESID 91 (V): H 7.538 7.538 7.260 0.278 RESID 92 (F): N 115.750 115.750 117.067 -1.317 RESID 92 (F): HA 4.247 4.247 4.159 0.088 RESID 92 (F): CA 60.241 60.241 60.678 -0.437 RESID 92 (F): CB 40.951 40.951 39.104 1.847 RESID 92 (F): H 7.381 7.381 8.043 -0.662 RESID 93 (D): N 116.590 116.590 118.080 -1.490 RESID 93 (D): HA 4.590 4.590 4.751 -0.161 RESID 93 (D): CA 52.466 52.466 52.938 -0.472 RESID 93 (D): CB 38.478 38.478 39.437 -0.959 RESID 93 (D): H 7.900 7.900 8.038 -0.138 RESID 94 (K): N 126.160 126.160 124.585 1.575 RESID 94 (K): HA 3.945 3.945 3.971 -0.026 RESID 94 (K): CA 59.072 59.072 58.604 0.468 RESID 94 (K): CB 32.589 32.589 32.685 -0.096 RESID 94 (K): H 7.790 7.790 7.971 -0.181 RESID 95 (D): N 114.060 114.060 115.979 -1.919 RESID 95 (D): HA 4.579 4.579 4.448 0.131 RESID 95 (D): CA 53.120 53.120 54.838 -1.718 RESID 95 (D): CB 40.043 40.043 40.643 -0.600 RESID 95 (D): H 8.237 8.237 8.912 -0.675 RESID 96 (G): N 109.410 109.410 108.166 1.244 RESID 96 (G): CA 47.263 47.263 45.919 1.344 RESID 96 (G): H 7.839 7.839 8.324 -0.485 RESID 97 (N): N 119.630 119.630 120.167 -0.537 RESID 97 (N): HA 4.659 4.659 4.638 0.021 RESID 97 (N): CA 52.681 52.681 52.883 -0.202 RESID 97 (N): CB 38.311 38.311 38.741 -0.430 RESID 97 (N): H 8.377 8.377 8.197 0.180 RESID 98 (G): N 112.970 112.970 107.367 5.603 RESID 98 (G): CA 45.183 45.183 45.415 -0.232 RESID 98 (G): H 10.687 10.687 8.427 2.260 RESID 99 (Y): N 116.080 116.080 118.498 -2.418 RESID 99 (Y): HA 5.065 5.065 5.177 -0.112 RESID 99 (Y): CA 56.198 56.198 56.697 -0.499 RESID 99 (Y): CB 43.110 43.110 41.729 1.381 RESID 99 (Y): H 7.671 7.671 8.142 -0.471 RESID 100 (I): N 127.320 127.320 123.808 3.512 RESID 100 (I): HA 4.780 4.780 4.541 0.239 RESID 100 (I): CA 60.731 60.731 60.703 0.028 RESID 100 (I): CB 39.050 39.050 38.838 0.212 RESID 100 (I): H 10.163 10.163 8.859 1.304 RESID 101 (S): N 123.810 123.810 123.078 0.732 RESID 101 (S): HA 4.898 4.898 4.779 0.119 RESID 101 (S): CA 55.840 55.840 56.533 -0.694 RESID 101 (S): CB 66.799 66.799 65.816 0.983 RESID 101 (S): H 8.970 8.970 7.873 1.097 RESID 102 (A): N 123.130 123.130 124.212 -1.082 RESID 102 (A): HA 3.927 3.927 4.121 -0.194 RESID 102 (A): CA 56.023 56.023 55.089 0.934 RESID 102 (A): CB 18.139 18.139 18.347 -0.208 RESID 102 (A): H 9.269 9.269 8.861 0.408 RESID 103 (A): N 118.460 118.460 120.577 -2.117 RESID 103 (A): HA 4.058 4.058 4.137 -0.079 RESID 103 (A): CA 55.250 55.250 54.607 0.643 RESID 103 (A): CB 18.492 18.492 18.073 0.419 RESID 103 (A): H 8.294 8.294 8.299 -0.005 RESID 104 (E): N 120.070 120.070 119.754 0.316 RESID 104 (E): HA 4.073 4.073 3.997 0.076 RESID 104 (E): CA 59.567 59.567 58.994 0.573 RESID 104 (E): CB 29.262 29.262 29.590 -0.328 RESID 104 (E): H 7.939 7.939 7.633 0.306 RESID 105 (L): N 120.990 120.990 120.393 0.597 RESID 105 (L): HA 4.133 4.133 4.093 0.040 RESID 105 (L): CA 58.618 58.618 57.667 0.951 RESID 105 (L): CB 42.210 42.210 41.977 0.233 RESID 105 (L): H 8.534 8.534 7.581 0.953 RESID 106 (R): N 117.580 117.580 118.845 -1.265 RESID 106 (R): HA 3.832 3.832 3.993 -0.161 RESID 106 (R): CA 60.041 60.041 58.755 1.286 RESID 106 (R): CB 30.648 30.648 29.489 1.159 RESID 106 (R): H 8.667 8.667 7.489 1.178 RESID 107 (H): N 118.880 118.880 119.536 -0.656 RESID 107 (H): HA 4.338 4.338 4.265 0.073 RESID 107 (H): CA 59.771 59.771 60.231 -0.460 RESID 107 (H): CB 30.491 30.491 29.589 0.902 RESID 107 (H): H 8.071 8.071 7.683 0.388 RESID 108 (V): N 119.170 119.170 118.840 0.330 RESID 108 (V): HA 3.556 3.556 3.619 -0.063 RESID 108 (V): CA 66.580 66.580 66.828 -0.248 RESID 108 (V): CB 31.920 31.920 31.552 0.368 RESID 108 (V): H 8.107 8.107 7.535 0.572 RESID 109 (M): N 116.290 116.290 118.170 -1.880 RESID 109 (M): HA 4.326 4.326 4.102 0.224 RESID 109 (M): CA 57.824 57.824 59.367 -1.543 RESID 109 (M): CB 31.052 31.052 32.594 -1.542 RESID 109 (M): H 8.280 8.280 7.536 0.744 RESID 110 (T): N 115.190 115.190 116.527 -1.337 RESID 110 (T): HA 4.166 4.166 4.198 -0.032 RESID 110 (T): CA 66.182 66.182 66.917 -0.735 RESID 110 (T): CB 68.951 68.951 68.451 0.500 RESID 110 (T): H 8.244 8.244 8.281 -0.037 RESID 111 (N): N 122.310 122.310 120.380 1.930 RESID 111 (N): HA 4.502 4.502 4.449 0.053 RESID 111 (N): CA 55.931 55.931 55.645 0.286 RESID 111 (N): CB 38.585 38.585 38.340 0.245 RESID 111 (N): H 7.904 7.904 8.065 -0.161 RESID 112 (L): N 118.850 118.850 118.471 0.379 RESID 112 (L): HA 4.354 4.354 4.539 -0.185 RESID 112 (L): CA 55.274 55.274 54.433 0.841 RESID 112 (L): CB 42.218 42.218 41.516 0.702 RESID 112 (L): H 7.873 7.873 7.238 0.635 RESID 113 (G): N 106.700 106.700 107.975 -1.275 RESID 113 (G): CA 45.596 45.596 45.392 0.204 RESID 113 (G): H 7.844 7.844 7.836 0.008 RESID 114 (E): N 120.140 120.140 120.893 -0.753 RESID 114 (E): HA 4.459 4.459 4.552 -0.093 RESID 114 (E): CA 55.046 55.046 55.428 -0.382 RESID 114 (E): CB 30.469 30.469 32.249 -1.780 RESID 114 (E): H 7.946 7.946 8.156 -0.210 RESID 115 (K): N 124.130 124.130 123.018 1.112 RESID 115 (K): HA 4.394 4.394 4.527 -0.133 RESID 115 (K): CA 55.794 55.794 56.470 -0.676 RESID 115 (K): CB 32.191 32.191 33.786 -1.595 RESID 115 (K): H 8.646 8.646 8.450 0.196 RESID 116 (L): N 124.840 124.840 125.679 -0.839 RESID 116 (L): HA 4.793 4.793 4.856 -0.063 RESID 116 (L): CA 54.127 54.127 52.847 1.280 RESID 116 (L): CB 44.934 44.934 44.206 0.728 RESID 116 (L): H 8.097 8.097 8.237 -0.140 RESID 117 (T): N 114.690 114.690 110.285 4.405 RESID 117 (T): HA 4.492 4.492 4.496 -0.004 RESID 117 (T): CA 60.751 60.751 60.730 0.021 RESID 117 (T): CB 71.303 71.303 71.003 0.300 RESID 117 (T): H 9.252 9.252 7.893 1.359 RESID 118 (D): N 121.130 121.130 122.238 -1.108 RESID 118 (D): HA 4.232 4.232 4.272 -0.040 RESID 118 (D): CA 58.080 58.080 57.222 0.858 RESID 118 (D): CB 39.870 39.870 40.740 -0.870 RESID 118 (D): H 8.936 8.936 8.885 0.051 RESID 119 (E): N 119.110 119.110 119.070 0.040 RESID 119 (E): HA 4.117 4.117 4.023 0.094 RESID 119 (E): CA 60.043 60.043 59.809 0.234 RESID 119 (E): CB 29.135 29.135 29.509 -0.373 RESID 119 (E): H 8.715 8.715 8.635 0.080 RESID 120 (E): N 120.680 120.680 118.771 1.909 RESID 120 (E): HA 4.062 4.062 4.103 -0.041 RESID 120 (E): CA 59.138 59.138 59.184 -0.046 RESID 120 (E): CB 30.420 30.420 29.593 0.827 RESID 120 (E): H 7.809 7.809 7.601 0.208 RESID 121 (V): N 120.660 120.660 119.624 1.036 RESID 121 (V): HA 3.637 3.637 3.802 -0.165 RESID 121 (V): CA 67.003 67.003 65.411 1.592 RESID 121 (V): CB 31.463 31.463 31.231 0.232 RESID 121 (V): H 8.079 8.079 7.908 0.171 RESID 122 (D): N 119.590 119.590 120.522 -0.932 RESID 122 (D): HA 4.349 4.349 4.313 0.036 RESID 122 (D): CA 57.718 57.718 57.696 0.022 RESID 122 (D): CB 40.593 40.593 40.817 -0.224 RESID 122 (D): H 8.124 8.124 8.602 -0.478 RESID 123 (E): N 119.760 119.760 119.499 0.261 RESID 123 (E): HA 4.051 4.051 4.003 0.048 RESID 123 (E): CA 59.144 59.144 58.990 0.154 RESID 123 (E): CB 29.161 29.161 29.562 -0.401 RESID 123 (E): H 8.034 8.034 8.029 0.005 RESID 124 (M): N 119.580 119.580 119.242 0.338 RESID 124 (M): HA 4.024 4.024 4.076 -0.052 RESID 124 (M): CA 59.353 59.353 59.632 -0.279 RESID 124 (M): CB 33.497 33.497 32.804 0.693 RESID 124 (M): H 7.871 7.871 7.380 0.491 RESID 125 (I): N 118.210 118.210 118.419 -0.209 RESID 125 (I): HA 3.524 3.524 3.671 -0.147 RESID 125 (I): CA 63.855 63.855 64.825 -0.970 RESID 125 (I): CB 36.457 36.457 37.306 -0.849 RESID 125 (I): H 7.953 7.953 7.573 0.380 RESID 126 (R): N 118.420 118.420 120.049 -1.629 RESID 126 (R): HA 4.038 4.038 3.996 0.042 RESID 126 (R): CA 59.809 59.809 59.052 0.757 RESID 126 (R): CB 30.311 30.311 29.934 0.377 RESID 126 (R): H 8.228 8.228 7.576 0.652 RESID 127 (E): N 115.830 115.830 118.509 -2.679 RESID 127 (E): HA 4.026 4.026 4.125 -0.099 RESID 127 (E): CA 58.489 58.489 58.786 -0.297 RESID 127 (E): CB 29.435 29.435 29.854 -0.419 RESID 127 (E): H 7.950 7.950 7.950 -0.000 RESID 128 (A): N 119.010 119.010 119.180 -0.170 RESID 128 (A): HA 4.444 4.444 4.347 0.097 RESID 128 (A): CA 52.125 52.125 52.059 0.066 RESID 128 (A): CB 21.322 21.322 19.621 1.701 RESID 128 (A): H 7.386 7.386 7.552 -0.166 RESID 129 (D): N 117.790 117.790 119.166 -1.376 RESID 129 (D): HA 4.516 4.516 4.614 -0.098 RESID 129 (D): CA 54.190 54.190 53.969 0.221 RESID 129 (D): CB 40.587 40.587 39.937 0.651 RESID 129 (D): H 7.913 7.913 7.651 0.262 RESID 130 (I): N 127.770 127.770 123.573 4.197 RESID 130 (I): HA 3.938 3.938 4.007 -0.069 RESID 130 (I): CA 63.431 63.431 62.520 0.911 RESID 130 (I): CB 38.748 38.748 38.494 0.254 RESID 130 (I): H 8.332 8.332 8.032 0.300 RESID 131 (D): N 116.680 116.680 119.362 -2.682 RESID 131 (D): HA 4.493 4.493 4.509 -0.016 RESID 131 (D): CA 53.734 53.734 54.594 -0.860 RESID 131 (D): CB 40.062 40.062 41.229 -1.167 RESID 131 (D): H 8.371 8.371 9.135 -0.764 RESID 132 (G): N 108.680 108.680 108.902 -0.222 RESID 132 (G): CA 47.587 47.587 45.402 2.185 RESID 132 (G): H 7.636 7.636 8.090 -0.454 RESID 133 (D): N 120.930 120.930 120.810 0.120 RESID 133 (D): HA 4.530 4.530 4.534 -0.004 RESID 133 (D): CA 53.845 53.845 53.511 0.334 RESID 133 (D): CB 40.322 40.322 40.907 -0.585 RESID 133 (D): H 8.378 8.378 8.663 -0.285 RESID 134 (G): N 112.990 112.990 108.574 4.416 RESID 134 (G): CA 45.855 45.855 45.395 0.460 RESID 134 (G): H 10.401 10.401 8.060 2.341 RESID 135 (Q): N 115.490 115.490 117.610 -2.120 RESID 135 (Q): HA 4.887 4.887 4.678 0.209 RESID 135 (Q): CA 53.289 53.289 54.031 -0.742 RESID 135 (Q): CB 32.515 32.515 32.853 -0.338 RESID 135 (Q): H 8.007 8.007 8.409 -0.402 RESID 136 (V): N 125.480 125.480 122.243 3.237 RESID 136 (V): HA 5.213 5.213 4.633 0.580 RESID 136 (V): CA 61.784 61.784 61.269 0.515 RESID 136 (V): CB 33.839 33.839 32.423 1.415 RESID 136 (V): H 9.167 9.167 8.097 1.070 RESID 137 (N): N 129.140 129.140 125.142 3.998 RESID 137 (N): HA 5.288 5.288 5.263 0.025 RESID 137 (N): CA 51.176 51.176 50.968 0.208 RESID 137 (N): CB 38.446 38.446 40.365 -1.919 RESID 137 (N): H 9.576 9.576 8.027 1.549 RESID 138 (Y): N 118.600 118.600 120.906 -2.306 RESID 138 (Y): HA 3.456 3.456 4.108 -0.652 RESID 138 (Y): CA 62.842 62.842 63.643 -0.801 RESID 138 (Y): CB 37.805 37.805 38.014 -0.208 RESID 138 (Y): H 8.464 8.464 8.873 -0.409 RESID 139 (E): N 118.470 118.470 118.979 -0.509 RESID 139 (E): HA 3.686 3.686 3.938 -0.252 RESID 139 (E): CA 60.456 60.456 60.551 -0.095 RESID 139 (E): CB 29.008 29.008 28.991 0.017 RESID 139 (E): H 8.152 8.152 8.977 -0.825 RESID 140 (E): N 119.970 119.970 120.122 -0.152 RESID 140 (E): HA 4.025 4.025 4.086 -0.061 RESID 140 (E): CA 58.655 58.655 59.057 -0.402 RESID 140 (E): CB 29.868 29.868 29.477 0.392 RESID 140 (E): H 8.815 8.815 8.210 0.605 RESID 141 (F): N 124.860 124.860 121.644 3.216 RESID 141 (F): HA 4.000 4.000 4.218 -0.218 RESID 141 (F): CA 61.733 61.733 61.290 0.443 RESID 141 (F): CB 40.089 40.089 39.176 0.913 RESID 141 (F): H 8.927 8.927 8.725 0.202 RESID 142 (V): N 119.400 119.400 118.655 0.745 RESID 142 (V): HA 3.152 3.152 3.345 -0.193 RESID 142 (V): CA 67.139 67.139 66.868 0.271 RESID 142 (V): CB 31.622 31.622 31.783 -0.161 RESID 142 (V): H 8.635 8.635 8.596 0.039 RESID 143 (Q): N 118.420 118.420 119.152 -0.732 RESID 143 (Q): HA 3.902 3.902 4.050 -0.148 RESID 143 (Q): CA 58.894 58.894 58.060 0.834 RESID 143 (Q): CB 28.186 28.186 28.485 -0.299 RESID 143 (Q): H 7.516 7.516 7.866 -0.350 RESID 144 (M): N 119.410 119.410 118.093 1.317 RESID 144 (M): HA 4.113 4.113 4.119 -0.006 RESID 144 (M): CA 58.360 58.360 58.532 -0.172 RESID 144 (M): CB 33.188 33.188 32.851 0.337 RESID 144 (M): H 7.867 7.867 8.216 -0.349 RESID 145 (M): N 114.770 114.770 113.759 1.011 RESID 145 (M): HA 4.263 4.263 4.348 -0.085 RESID 145 (M): CA 55.607 55.607 57.310 -1.703 RESID 145 (M): CB 32.224 32.224 32.955 -0.731 RESID 145 (M): H 7.796 7.796 7.341 0.455 RESID 146 (T): N 111.500 111.500 117.129 -5.629 RESID 146 (T): HA 4.325 4.325 4.295 0.030 RESID 146 (T): CA 62.420 62.420 61.838 0.582 RESID 146 (T): CB 70.327 70.327 66.586 3.741 RESID 146 (T): H 7.591 7.591 7.360 0.231 RESID 147 (A): N 127.110 127.110 124.470 2.640 RESID 147 (A): HA 4.319 4.319 4.642 -0.323 RESID 147 (A): CA 52.991 52.991 51.203 1.788 RESID 147 (A): CB 19.162 19.162 20.769 -1.607 RESID 147 (A): H 7.827 7.827 7.666 0.161 N HA C CA CB H RESID 3 (Q): 2.243 0.234 ----- -1.305 1.000 0.117 RESID 4 (L): 3.810 0.068 ----- 0.230 -0.521 0.651 RESID 5 (T): 0.843 -0.061 ----- 0.565 -0.344 0.566 RESID 6 (E): -2.345 0.017 ----- 0.449 -0.051 0.056 RESID 7 (E): 1.589 0.049 ----- 0.759 0.244 0.085 RESID 8 (Q): 1.004 -0.152 ----- 0.114 1.042 0.295 RESID 9 (I): 0.272 0.121 ----- 1.701 0.063 1.023 RESID 10 (A): -0.605 0.279 ----- 0.359 0.042 0.558 RESID 11 (E): 1.148 0.156 ----- 0.270 -0.314 0.286 RESID 12 (F): 3.434 0.291 ----- 2.184 -0.716 1.516 RESID 13 (K): 1.639 0.023 ----- -0.115 -0.194 1.165 RESID 14 (E): 2.512 0.025 ----- 0.062 -0.178 0.122 RESID 15 (A): 0.928 0.037 ----- 0.613 -0.336 0.300 RESID 16 (F): -0.264 -0.630 ----- 1.084 0.625 0.473 RESID 17 (S): -0.810 0.089 ----- -0.408 0.451 0.289 RESID 18 (L): 0.885 0.043 ----- -0.102 -0.410 -0.034 RESID 19 (F): 0.385 0.079 ----- -0.553 2.640 -0.195 RESID 20 (D): -1.221 0.021 ----- -0.304 -0.017 0.430 RESID 21 (K): 0.053 0.029 ----- -0.260 0.198 -0.154 RESID 22 (D): -3.568 0.152 ----- -2.949 -1.225 -0.948 RESID 23 (G): 1.802 ----- ----- 1.479 ----- -0.380 RESID 24 (D): -0.355 -0.065 ----- 1.132 0.209 0.476 RESID 25 (G): 4.535 ----- ----- -0.333 ----- 2.430 RESID 26 (T): 2.179 0.132 ----- -0.005 0.448 -0.401 RESID 27 (I): 2.941 0.226 ----- 0.562 0.077 1.374 RESID 28 (T): -1.339 -0.163 ----- -0.398 1.067 -0.886 RESID 29 (T): -2.881 -0.130 ----- 0.418 -0.212 0.217 RESID 30 (K): -0.774 0.093 ----- -0.091 0.877 -0.483 RESID 31 (E): 1.734 0.047 ----- 0.110 0.187 0.228 RESID 32 (L): -0.309 0.048 ----- 0.304 0.581 0.579 RESID 33 (G): -0.065 ----- ----- ----- ----- 0.586 RESID 34 (T): -0.616 0.008 ----- -0.354 0.131 0.260 RESID 35 (V): 0.269 -0.248 ----- 1.627 -0.088 0.228 RESID 36 (M): -0.126 -0.123 ----- 1.038 -0.524 -0.143 RESID 37 (R): -0.363 0.592 ----- 0.037 0.192 0.070 RESID 38 (S): 2.927 0.211 ----- 0.365 0.030 0.389 RESID 39 (L): -1.112 0.221 ----- -0.381 0.069 0.057 RESID 40 (G): -0.875 ----- ----- 0.607 ----- 0.124 RESID 41 (Q): -1.001 -0.041 ----- 0.338 -0.752 0.220 RESID 42 (N): -2.981 0.250 ----- 0.818 1.314 0.345 RESID 43 (P): ----- -0.040 ----- -0.288 -0.665 ----- RESID 44 (T): 0.419 -0.162 ----- 0.673 0.506 0.665 RESID 45 (E): -1.171 -0.008 ----- 0.275 -0.082 -0.105 RESID 46 (A): -0.572 -0.027 ----- 0.352 0.328 0.099 RESID 47 (E): -0.696 -0.043 ----- 0.139 0.207 0.146 RESID 48 (L): 0.932 -0.024 ----- 0.785 0.790 0.344 RESID 49 (Q): -1.559 -0.070 ----- -0.629 0.320 0.387 RESID 50 (D): 0.127 0.073 ----- 0.774 -0.244 0.535 RESID 51 (M): 0.152 -0.138 ----- 0.680 0.790 0.648 RESID 52 (I): 1.582 -0.254 ----- 0.429 -0.391 -0.186 RESID 53 (N): -1.362 -0.040 ----- -0.226 0.068 -0.047 RESID 54 (E): -2.785 -0.080 ----- 0.050 0.736 -0.441 RESID 55 (V): -7.555 0.153 ----- 0.201 -0.328 -0.219 RESID 56 (D): 0.255 -0.140 ----- 0.799 0.101 0.204 RESID 57 (A): 2.680 -0.049 ----- 1.237 -0.250 -0.283 RESID 58 (D): -4.207 0.016 ----- -1.862 -1.330 0.081 RESID 59 (G): -0.152 ----- ----- 1.372 ----- -1.034 RESID 60 (N): -0.434 -0.089 ----- 1.032 -0.820 0.143 RESID 61 (G): 3.482 ----- ----- -0.302 ----- 1.903 RESID 62 (T): -0.196 -0.052 ----- 0.278 -0.306 -0.470 RESID 63 (I): 0.298 0.409 ----- -0.586 0.354 0.628 RESID 64 (D): 0.147 0.369 ----- -0.830 0.350 0.514 RESID 65 (F): -5.658 0.316 ----- 0.915 -0.464 0.532 RESID 66 (P): ----- 0.393 ----- 1.045 0.103 ----- RESID 67 (E): -1.084 0.113 ----- -0.329 0.470 0.474 RESID 68 (F): 2.455 -0.262 ----- 0.658 1.225 0.656 RESID 69 (L): -0.239 -0.131 ----- 0.070 -0.021 0.551 RESID 70 (T): 0.214 0.053 ----- -0.259 0.027 0.188 RESID 71 (M): -0.087 -0.075 ----- -0.144 0.069 0.273 RESID 72 (M): 1.160 0.008 ----- -1.275 -0.267 0.510 RESID 73 (A): 0.456 -0.012 ----- 0.309 0.110 0.511 RESID 74 (R): -1.563 0.195 ----- -0.665 0.572 -0.522 RESID 75 (K): -0.651 0.247 ----- -2.165 0.464 0.527 RESID 76 (M): 1.143 0.142 ----- -1.549 0.492 0.171 RESID 77 (K): 3.420 0.152 ----- 0.197 0.632 0.152 RESID 78 (D): 4.362 0.295 ----- -0.720 2.073 0.128 RESID 79 (T): 2.675 0.098 ----- -2.217 0.516 0.407 RESID 80 (D): 2.532 0.012 ----- -1.413 0.715 -0.167 RESID 81 (S): 1.813 0.291 ----- -2.376 1.248 -0.192 RESID 82 (E): 0.113 0.160 ----- -0.564 0.520 0.500 RESID 83 (E): -0.583 0.039 ----- 0.117 -0.175 0.106 RESID 84 (E): -0.659 -0.067 ----- 0.073 0.146 0.256 RESID 85 (I): 0.930 0.223 ----- -0.683 -0.413 -0.405 RESID 86 (R): 3.294 -0.184 ----- 0.682 -0.104 0.513 RESID 87 (E): -2.074 -0.038 ----- -0.281 -0.461 0.153 RESID 88 (A): -0.221 -0.020 ----- 0.146 -0.334 -0.267 RESID 89 (F): -0.851 -0.562 ----- 1.005 0.275 0.696 RESID 90 (R): -3.796 -0.207 ----- -0.662 0.340 -0.495 RESID 91 (V): 0.299 -0.189 ----- 0.405 -0.426 0.278 RESID 92 (F): -1.317 0.088 ----- -0.437 1.847 -0.662 RESID 93 (D): -1.490 -0.161 ----- -0.472 -0.959 -0.138 RESID 94 (K): 1.575 -0.026 ----- 0.468 -0.096 -0.181 RESID 95 (D): -1.919 0.131 ----- -1.718 -0.600 -0.675 RESID 96 (G): 1.244 ----- ----- 1.344 ----- -0.485 RESID 97 (N): -0.537 0.021 ----- -0.202 -0.430 0.180 RESID 98 (G): 5.603 ----- ----- -0.232 ----- 2.260 RESID 99 (Y): -2.418 -0.112 ----- -0.499 1.381 -0.471 RESID 100 (I): 3.512 0.239 ----- 0.028 0.212 1.304 RESID 101 (S): 0.732 0.119 ----- -0.694 0.983 1.097 RESID 102 (A): -1.082 -0.194 ----- 0.934 -0.208 0.408 RESID 103 (A): -2.117 -0.079 ----- 0.643 0.419 -0.005 RESID 104 (E): 0.316 0.076 ----- 0.573 -0.328 0.306 RESID 105 (L): 0.597 0.040 ----- 0.951 0.233 0.953 RESID 106 (R): -1.265 -0.161 ----- 1.286 1.159 1.178 RESID 107 (H): -0.656 0.073 ----- -0.460 0.902 0.388 RESID 108 (V): 0.330 -0.063 ----- -0.248 0.368 0.572 RESID 109 (M): -1.880 0.224 ----- -1.543 -1.542 0.744 RESID 110 (T): -1.337 -0.032 ----- -0.735 0.500 -0.037 RESID 111 (N): 1.930 0.053 ----- 0.286 0.245 -0.161 RESID 112 (L): 0.379 -0.185 ----- 0.841 0.702 0.635 RESID 113 (G): -1.275 ----- ----- 0.204 ----- 0.008 RESID 114 (E): -0.753 -0.093 ----- -0.382 -1.780 -0.210 RESID 115 (K): 1.112 -0.133 ----- -0.676 -1.595 0.196 RESID 116 (L): -0.839 -0.063 ----- 1.280 0.728 -0.140 RESID 117 (T): 4.405 -0.004 ----- 0.021 0.300 1.359 RESID 118 (D): -1.108 -0.040 ----- 0.858 -0.870 0.051 RESID 119 (E): 0.040 0.094 ----- 0.234 -0.373 0.080 RESID 120 (E): 1.909 -0.041 ----- -0.046 0.827 0.208 RESID 121 (V): 1.036 -0.165 ----- 1.592 0.232 0.171 RESID 122 (D): -0.932 0.036 ----- 0.022 -0.224 -0.478 RESID 123 (E): 0.261 0.048 ----- 0.154 -0.401 0.005 RESID 124 (M): 0.338 -0.052 ----- -0.279 0.693 0.491 RESID 125 (I): -0.209 -0.147 ----- -0.970 -0.849 0.380 RESID 126 (R): -1.629 0.042 ----- 0.757 0.377 0.652 RESID 127 (E): -2.679 -0.099 ----- -0.297 -0.419 -0.000 RESID 128 (A): -0.170 0.097 ----- 0.066 1.701 -0.166 RESID 129 (D): -1.376 -0.098 ----- 0.221 0.651 0.262 RESID 130 (I): 4.197 -0.069 ----- 0.911 0.254 0.300 RESID 131 (D): -2.682 -0.016 ----- -0.860 -1.167 -0.764 RESID 132 (G): -0.222 ----- ----- 2.185 ----- -0.454 RESID 133 (D): 0.120 -0.004 ----- 0.334 -0.585 -0.285 RESID 134 (G): 4.416 ----- ----- 0.460 ----- 2.341 RESID 135 (Q): -2.120 0.209 ----- -0.742 -0.338 -0.402 RESID 136 (V): 3.237 0.580 ----- 0.515 1.415 1.070 RESID 137 (N): 3.998 0.025 ----- 0.208 -1.919 1.549 RESID 138 (Y): -2.306 -0.652 ----- -0.801 -0.208 -0.409 RESID 139 (E): -0.509 -0.252 ----- -0.095 0.017 -0.825 RESID 140 (E): -0.152 -0.061 ----- -0.402 0.392 0.605 RESID 141 (F): 3.216 -0.218 ----- 0.443 0.913 0.202 RESID 142 (V): 0.745 -0.193 ----- 0.271 -0.161 0.039 RESID 143 (Q): -0.732 -0.148 ----- 0.834 -0.299 -0.350 RESID 144 (M): 1.317 -0.006 ----- -0.172 0.337 -0.349 RESID 145 (M): 1.011 -0.085 ----- -1.703 -0.731 0.455 RESID 146 (T): -5.629 0.030 ----- 0.582 3.741 0.231 RESID 147 (A): 2.640 -0.323 ----- 1.788 -1.607 0.161 DATA CS_STAT_INFO N RMS: 2.105 ppm Count: 143 Average Difference: -0.148 +/- 2.107 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 157 Average Difference: -0.041 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.869 ppm Count: 145 Average Difference: -0.076 +/- 0.869 ppm DATA CS_STAT_INFO CB RMS: 0.806 ppm Count: 135 Average Difference: -0.129 +/- 0.798 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 143 Average Difference: -0.239 +/- 0.596 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.654 4.654 4.694 -0.040 RESID 2 (D): CA 54.799 54.799 54.571 0.228 RESID 2 (D): CB 41.496 41.496 40.792 0.704 RESID 3 (Q): N 119.900 119.900 117.306 2.594 RESID 3 (Q): HA 4.399 4.399 4.154 0.245 RESID 3 (Q): CA 55.646 55.646 56.583 -0.937 RESID 3 (Q): CB 29.996 29.996 28.719 1.277 RESID 3 (Q): H 8.385 8.385 8.194 0.191 RESID 4 (L): N 123.270 123.270 120.088 3.182 RESID 4 (L): HA 4.681 4.681 4.455 0.226 RESID 4 (L): CA 54.516 54.516 54.485 0.031 RESID 4 (L): CB 43.666 43.666 43.308 0.358 RESID 4 (L): H 8.351 8.351 7.697 0.654 RESID 5 (T): N 113.150 113.150 111.650 1.500 RESID 5 (T): HA 4.479 4.479 4.619 -0.140 RESID 5 (T): CA 60.553 60.553 60.342 0.211 RESID 5 (T): CB 71.232 71.232 71.743 -0.510 RESID 5 (T): H 8.764 8.764 8.033 0.731 RESID 6 (E): N 120.490 120.490 122.507 -2.017 RESID 6 (E): HA 3.994 3.994 3.943 0.051 RESID 6 (E): CA 60.091 60.091 59.728 0.363 RESID 6 (E): CB 29.307 29.307 29.503 -0.196 RESID 6 (E): H 9.066 9.066 9.028 0.038 RESID 7 (E): N 119.640 119.640 119.382 0.258 RESID 7 (E): HA 4.081 4.081 3.985 0.096 RESID 7 (E): CA 60.055 60.055 58.991 1.064 RESID 7 (E): CB 29.194 29.194 29.302 -0.108 RESID 7 (E): H 8.769 8.769 8.490 0.279 RESID 8 (Q): N 120.420 120.420 119.038 1.382 RESID 8 (Q): HA 3.857 3.857 4.019 -0.162 RESID 8 (Q): CA 58.691 58.691 58.397 0.294 RESID 8 (Q): CB 29.295 29.295 28.517 0.777 RESID 8 (Q): H 7.779 7.779 7.423 0.356 RESID 9 (I): N 119.530 119.530 119.602 -0.072 RESID 9 (I): HA 3.699 3.699 3.566 0.133 RESID 9 (I): CA 66.284 66.284 64.623 1.661 RESID 9 (I): CB 37.882 37.882 37.885 -0.003 RESID 9 (I): H 8.391 8.391 7.424 0.967 RESID 10 (A): N 121.270 121.270 121.170 0.100 RESID 10 (A): HA 4.140 4.140 3.943 0.197 RESID 10 (A): CA 55.569 55.569 55.580 -0.011 RESID 10 (A): CB 17.977 17.977 17.866 0.111 RESID 10 (A): H 8.040 8.040 7.620 0.420 RESID 11 (E): N 119.830 119.830 119.071 0.759 RESID 11 (E): HA 4.159 4.159 4.032 0.127 RESID 11 (E): CA 59.438 59.438 59.239 0.199 RESID 11 (E): CB 29.098 29.098 29.315 -0.217 RESID 11 (E): H 7.841 7.841 7.482 0.359 RESID 12 (F): N 120.250 120.250 116.849 3.401 RESID 12 (F): HA 5.033 5.033 4.735 0.298 RESID 12 (F): CA 59.113 59.113 57.112 2.001 RESID 12 (F): CB 37.727 37.727 38.405 -0.678 RESID 12 (F): H 8.641 8.641 7.335 1.306 RESID 13 (K): N 123.680 123.680 122.039 1.641 RESID 13 (K): HA 4.038 4.038 3.989 0.049 RESID 13 (K): CA 60.228 60.228 60.362 -0.134 RESID 13 (K): CB 32.020 32.020 32.123 -0.103 RESID 13 (K): H 9.273 9.273 8.165 1.108 RESID 14 (E): N 120.480 120.480 118.276 2.204 RESID 14 (E): HA 4.150 4.150 4.079 0.071 RESID 14 (E): CA 59.283 59.283 59.303 -0.020 RESID 14 (E): CB 29.163 29.163 29.526 -0.363 RESID 14 (E): H 7.873 7.873 7.816 0.057 RESID 15 (A): N 122.590 122.590 121.695 0.895 RESID 15 (A): HA 4.285 4.285 4.234 0.051 RESID 15 (A): CA 55.370 55.370 54.754 0.616 RESID 15 (A): CB 18.190 18.190 18.596 -0.406 RESID 15 (A): H 8.045 8.045 7.703 0.342 RESID 16 (F): N 119.110 119.110 119.172 -0.062 RESID 16 (F): HA 3.314 3.314 3.928 -0.614 RESID 16 (F): CA 62.091 62.091 60.885 1.206 RESID 16 (F): CB 39.813 39.813 39.157 0.656 RESID 16 (F): H 8.804 8.804 8.235 0.569 RESID 17 (S): N 113.200 113.200 114.123 -0.923 RESID 17 (S): HA 4.139 4.139 4.032 0.107 RESID 17 (S): CA 61.542 61.542 61.949 -0.407 RESID 17 (S): CB 63.424 63.424 63.169 0.255 RESID 17 (S): H 8.083 8.083 7.768 0.315 RESID 18 (L): N 120.840 120.840 119.965 0.875 RESID 18 (L): HA 3.981 3.981 3.906 0.075 RESID 18 (L): CA 57.258 57.258 57.528 -0.270 RESID 18 (L): CB 41.565 41.565 41.968 -0.403 RESID 18 (L): H 7.436 7.436 7.495 -0.059 RESID 19 (F): N 114.020 114.020 114.361 -0.341 RESID 19 (F): HA 4.237 4.237 4.137 0.100 RESID 19 (F): CA 59.258 59.258 59.864 -0.606 RESID 19 (F): CB 41.732 41.732 38.940 2.792 RESID 19 (F): H 7.180 7.180 7.354 -0.174 RESID 20 (D): N 117.440 117.440 117.835 -0.395 RESID 20 (D): HA 4.579 4.579 4.615 -0.036 RESID 20 (D): CA 52.295 52.295 52.873 -0.578 RESID 20 (D): CB 39.167 39.167 39.703 -0.536 RESID 20 (D): H 7.844 7.844 7.384 0.460 RESID 21 (K): N 124.410 124.410 124.838 -0.428 RESID 21 (K): HA 3.990 3.990 3.936 0.054 RESID 21 (K): CA 58.379 58.379 58.869 -0.490 RESID 21 (K): CB 32.623 32.623 32.539 0.083 RESID 21 (K): H 7.728 7.728 7.875 -0.147 RESID 22 (D): N 114.060 114.060 114.949 -0.889 RESID 22 (D): HA 4.625 4.625 4.442 0.183 RESID 22 (D): CA 52.921 52.921 54.284 -1.363 RESID 22 (D): CB 39.728 39.728 40.355 -0.627 RESID 22 (D): H 8.095 8.095 7.847 0.248 RESID 23 (G): N 109.390 109.390 108.103 1.287 RESID 23 (G): CA 47.250 47.250 45.940 1.310 RESID 23 (G): H 7.717 7.717 7.636 0.081 RESID 24 (D): N 120.860 120.860 121.085 -0.225 RESID 24 (D): HA 4.564 4.564 4.531 0.033 RESID 24 (D): CA 53.918 53.918 53.400 0.518 RESID 24 (D): CB 40.569 40.569 40.877 -0.308 RESID 24 (D): H 8.472 8.472 8.608 -0.136 RESID 25 (G): N 113.090 113.090 109.309 3.781 RESID 25 (G): CA 45.542 45.542 45.672 -0.130 RESID 25 (G): H 10.619 10.619 8.610 2.009 RESID 26 (T): N 112.600 112.600 111.118 1.482 RESID 26 (T): HA 5.391 5.391 5.166 0.225 RESID 26 (T): CA 59.883 59.883 60.026 -0.143 RESID 26 (T): CB 72.786 72.786 72.234 0.552 RESID 26 (T): H 8.211 8.211 8.650 -0.439 RESID 27 (I): N 126.830 126.830 124.460 2.370 RESID 27 (I): HA 4.895 4.895 4.898 -0.003 RESID 27 (I): CA 60.856 60.856 60.360 0.496 RESID 27 (I): CB 39.926 39.926 39.915 0.011 RESID 27 (I): H 9.876 9.876 8.517 1.359 RESID 28 (T): N 116.500 116.500 116.952 -0.452 RESID 28 (T): HA 4.811 4.811 4.921 -0.110 RESID 28 (T): CA 59.216 59.216 59.782 -0.566 RESID 28 (T): CB 72.541 72.541 71.917 0.624 RESID 28 (T): H 8.439 8.439 9.022 -0.583 RESID 29 (T): N 112.850 112.850 114.473 -1.623 RESID 29 (T): HA 3.807 3.807 3.942 -0.135 RESID 29 (T): CA 66.516 66.516 66.574 -0.058 RESID 29 (T): CB 68.018 68.018 68.677 -0.659 RESID 29 (T): H 9.238 9.238 8.950 0.288 RESID 30 (K): N 121.130 121.130 120.804 0.326 RESID 30 (K): HA 4.170 4.170 4.058 0.112 RESID 30 (K): CA 59.377 59.377 59.678 -0.302 RESID 30 (K): CB 32.823 32.823 32.165 0.658 RESID 30 (K): H 7.688 7.688 8.351 -0.663 RESID 31 (E): N 121.920 121.920 120.388 1.532 RESID 31 (E): HA 4.062 4.062 4.046 0.015 RESID 31 (E): CA 59.579 59.579 59.220 0.359 RESID 31 (E): CB 29.837 29.837 29.594 0.243 RESID 31 (E): H 7.783 7.783 7.562 0.221 RESID 32 (L): N 120.570 120.570 120.440 0.130 RESID 32 (L): HA 4.145 4.145 4.068 0.077 RESID 32 (L): CA 58.321 58.321 57.950 0.371 RESID 32 (L): CB 42.697 42.697 41.980 0.717 RESID 32 (L): H 8.705 8.705 8.057 0.648 RESID 33 (G): N 105.720 105.720 106.009 -0.289 RESID 33 (G): H 8.753 8.753 8.323 0.430 RESID 34 (T): N 118.370 118.370 119.416 -1.046 RESID 34 (T): HA 3.961 3.961 3.905 0.056 RESID 34 (T): CA 67.097 67.097 67.092 0.005 RESID 34 (T): CB 68.869 68.869 68.815 0.054 RESID 34 (T): H 8.071 8.071 7.976 0.095 RESID 35 (V): N 122.170 122.170 122.042 0.128 RESID 35 (V): HA 3.609 3.609 3.820 -0.211 RESID 35 (V): CA 66.538 66.538 65.102 1.436 RESID 35 (V): CB 31.589 31.589 32.050 -0.460 RESID 35 (V): H 7.738 7.738 7.670 0.068 RESID 36 (M): N 118.620 118.620 118.555 0.065 RESID 36 (M): HA 4.043 4.043 4.142 -0.099 RESID 36 (M): CA 59.594 59.594 58.503 1.091 RESID 36 (M): CB 31.850 31.850 32.445 -0.595 RESID 36 (M): H 8.559 8.559 8.610 -0.051 RESID 37 (R): N 118.920 118.920 119.843 -0.923 RESID 37 (R): HA 4.798 4.798 4.191 0.607 RESID 37 (R): CA 59.518 59.518 59.520 -0.002 RESID 37 (R): CB 30.189 30.189 30.000 0.189 RESID 37 (R): H 8.638 8.638 8.606 0.032 RESID 38 (S): N 119.000 119.000 115.393 3.607 RESID 38 (S): HA 4.420 4.420 4.208 0.212 RESID 38 (S): CA 61.682 61.682 61.061 0.621 RESID 38 (S): CB 62.890 62.890 62.805 0.085 RESID 38 (S): H 7.994 7.994 7.526 0.468 RESID 39 (L): N 120.790 120.790 121.677 -0.887 RESID 39 (L): HA 4.498 4.498 4.271 0.227 RESID 39 (L): CA 54.405 54.405 54.844 -0.439 RESID 39 (L): CB 41.979 41.979 41.889 0.090 RESID 39 (L): H 7.426 7.426 7.414 0.012 RESID 40 (G): N 106.830 106.830 107.650 -0.820 RESID 40 (G): CA 45.713 45.713 45.193 0.520 RESID 40 (G): H 7.896 7.896 7.819 0.077 RESID 41 (Q): N 118.330 118.330 119.279 -0.949 RESID 41 (Q): HA 4.503 4.503 4.526 -0.023 RESID 41 (Q): CA 54.585 54.585 54.306 0.279 RESID 41 (Q): CB 30.591 30.591 31.220 -0.629 RESID 41 (Q): H 7.865 7.865 7.698 0.167 RESID 42 (N): N 116.490 116.490 118.171 -1.681 RESID 42 (N): HA 5.214 5.214 5.010 0.204 RESID 42 (N): CA 51.351 51.351 51.281 0.071 RESID 42 (N): CB 39.402 39.402 38.264 1.138 RESID 42 (N): H 8.771 8.771 8.513 0.258 RESID 43 (P): HA 4.779 4.779 4.963 -0.184 RESID 43 (P): CA 62.475 62.475 62.707 -0.232 RESID 43 (P): CB 32.084 32.084 33.425 -1.341 RESID 44 (T): N 113.050 113.050 112.615 0.435 RESID 44 (T): HA 4.487 4.487 4.655 -0.168 RESID 44 (T): CA 60.565 60.565 59.818 0.747 RESID 44 (T): CB 71.260 71.260 70.868 0.392 RESID 44 (T): H 8.808 8.808 8.145 0.663 RESID 45 (E): N 120.700 120.700 121.849 -1.149 RESID 45 (E): HA 4.001 4.001 4.007 -0.006 RESID 45 (E): CA 60.082 60.082 59.903 0.179 RESID 45 (E): CB 29.129 29.129 29.197 -0.068 RESID 45 (E): H 8.842 8.842 8.951 -0.109 RESID 46 (A): N 120.880 120.880 121.595 -0.715 RESID 46 (A): HA 4.125 4.125 4.151 -0.026 RESID 46 (A): CA 55.125 55.125 54.844 0.281 RESID 46 (A): CB 18.342 18.342 18.018 0.324 RESID 46 (A): H 8.305 8.305 8.267 0.038 RESID 47 (E): N 118.780 118.780 119.568 -0.788 RESID 47 (E): HA 4.040 4.040 4.069 -0.029 RESID 47 (E): CA 59.144 59.144 59.105 0.039 RESID 47 (E): CB 29.886 29.886 29.663 0.223 RESID 47 (E): H 7.736 7.736 7.589 0.147 RESID 48 (L): N 120.120 120.120 119.458 0.662 RESID 48 (L): HA 4.079 4.079 4.113 -0.034 RESID 48 (L): CA 57.955 57.955 57.392 0.563 RESID 48 (L): CB 42.516 42.516 41.852 0.664 RESID 48 (L): H 8.169 8.169 7.930 0.239 RESID 49 (Q): N 118.390 118.390 119.460 -1.070 RESID 49 (Q): HA 3.849 3.849 3.915 -0.066 RESID 49 (Q): CA 58.676 58.676 59.234 -0.558 RESID 49 (Q): CB 28.341 28.341 28.133 0.208 RESID 49 (Q): H 8.235 8.235 8.126 0.109 RESID 50 (D): N 120.090 120.090 120.015 0.075 RESID 50 (D): HA 4.439 4.439 4.400 0.039 RESID 50 (D): CA 57.643 57.643 56.838 0.805 RESID 50 (D): CB 40.366 40.366 40.665 -0.299 RESID 50 (D): H 8.164 8.164 7.725 0.439 RESID 51 (M): N 119.330 119.330 118.460 0.870 RESID 51 (M): HA 4.021 4.021 4.058 -0.037 RESID 51 (M): CA 59.332 59.332 59.654 -0.322 RESID 51 (M): CB 33.713 33.713 32.896 0.817 RESID 51 (M): H 7.909 7.909 7.388 0.521 RESID 52 (I): N 118.080 118.080 116.741 1.339 RESID 52 (I): HA 3.581 3.581 3.848 -0.267 RESID 52 (I): CA 64.476 64.476 63.930 0.546 RESID 52 (I): CB 37.177 37.177 37.657 -0.480 RESID 52 (I): H 7.767 7.767 7.792 -0.025 RESID 53 (N): N 117.980 117.980 119.327 -1.347 RESID 53 (N): HA 4.417 4.417 4.442 -0.025 RESID 53 (N): CA 55.988 55.988 56.228 -0.240 RESID 53 (N): CB 38.211 38.211 38.010 0.201 RESID 53 (N): H 8.669 8.669 8.674 -0.005 RESID 54 (E): N 116.350 116.350 119.043 -2.693 RESID 54 (E): HA 4.066 4.066 4.121 -0.055 RESID 54 (E): CA 58.930 58.930 58.804 0.126 RESID 54 (E): CB 30.404 30.404 29.976 0.428 RESID 54 (E): H 7.566 7.566 7.845 -0.279 RESID 55 (V): N 110.520 110.520 115.975 -5.455 RESID 55 (V): HA 4.366 4.366 4.293 0.073 RESID 55 (V): CA 61.089 61.089 60.532 0.557 RESID 55 (V): CB 33.088 33.088 32.578 0.511 RESID 55 (V): H 7.242 7.242 7.630 -0.388 RESID 56 (D): N 121.390 121.390 121.459 -0.069 RESID 56 (D): HA 4.582 4.582 4.726 -0.144 RESID 56 (D): CA 53.916 53.916 53.455 0.461 RESID 56 (D): CB 40.588 40.588 40.373 0.215 RESID 56 (D): H 7.749 7.749 7.611 0.138 RESID 57 (A): N 131.640 131.640 130.109 1.531 RESID 57 (A): HA 4.247 4.247 4.221 0.026 RESID 57 (A): CA 54.341 54.341 53.481 0.860 RESID 57 (A): CB 19.800 19.800 19.951 -0.151 RESID 57 (A): H 8.323 8.323 8.138 0.185 RESID 58 (D): N 114.000 114.000 116.614 -2.614 RESID 58 (D): HA 4.682 4.682 4.595 0.087 RESID 58 (D): CA 52.705 52.705 53.382 -0.677 RESID 58 (D): CB 39.931 39.931 40.675 -0.744 RESID 58 (D): H 8.240 8.240 8.042 0.198 RESID 59 (G): N 108.660 108.660 108.520 0.140 RESID 59 (G): CA 47.306 47.306 45.998 1.308 RESID 59 (G): H 7.635 7.635 8.649 -1.014 RESID 60 (N): N 118.730 118.730 119.614 -0.884 RESID 60 (N): HA 4.658 4.658 4.720 -0.062 RESID 60 (N): CA 52.805 52.805 52.037 0.768 RESID 60 (N): CB 37.716 37.716 38.637 -0.921 RESID 60 (N): H 8.184 8.184 8.997 -0.813 RESID 61 (G): N 113.430 113.430 109.133 4.297 RESID 61 (G): CA 45.753 45.753 46.095 -0.342 RESID 61 (G): H 10.605 10.605 8.709 1.896 RESID 62 (T): N 108.750 108.750 109.540 -0.790 RESID 62 (T): HA 4.874 4.874 4.932 -0.058 RESID 62 (T): CA 59.541 59.541 59.636 -0.095 RESID 62 (T): CB 72.168 72.168 72.666 -0.498 RESID 62 (T): H 7.699 7.699 8.291 -0.592 RESID 63 (I): N 123.510 123.510 123.212 0.298 RESID 63 (I): HA 5.160 5.160 4.757 0.403 RESID 63 (I): CA 59.959 59.959 60.346 -0.388 RESID 63 (I): CB 39.836 39.836 39.745 0.091 RESID 63 (I): H 8.823 8.823 8.153 0.670 RESID 64 (D): N 128.370 128.370 128.203 0.167 RESID 64 (D): HA 5.463 5.463 5.107 0.356 RESID 64 (D): CA 52.257 52.257 53.066 -0.809 RESID 64 (D): CB 42.416 42.416 42.116 0.300 RESID 64 (D): H 8.946 8.946 8.316 0.630 RESID 65 (F): N 118.870 118.870 124.309 -5.439 RESID 65 (F): HA 4.028 4.028 3.722 0.306 RESID 65 (F): CA 63.404 63.404 62.506 0.898 RESID 65 (F): CB 36.123 36.123 36.631 -0.508 RESID 65 (F): H 9.000 9.000 8.548 0.452 RESID 66 (P): HA 3.918 3.918 3.575 0.343 RESID 66 (P): CA 66.799 66.799 65.747 1.052 RESID 66 (P): CB 30.789 30.789 30.719 0.070 RESID 67 (E): N 117.930 117.930 119.069 -1.139 RESID 67 (E): HA 4.088 4.088 3.975 0.113 RESID 67 (E): CA 58.965 58.965 59.250 -0.285 RESID 67 (E): CB 29.677 29.677 29.235 0.442 RESID 67 (E): H 8.185 8.185 7.745 0.440 RESID 68 (F): N 123.830 123.830 121.342 2.488 RESID 68 (F): HA 3.957 3.957 4.206 -0.249 RESID 68 (F): CA 61.439 61.439 60.820 0.619 RESID 68 (F): CB 40.429 40.429 39.189 1.240 RESID 68 (F): H 8.794 8.794 8.137 0.657 RESID 69 (L): N 119.410 119.410 119.431 -0.021 RESID 69 (L): HA 3.394 3.394 3.498 -0.104 RESID 69 (L): CA 58.042 58.042 57.974 0.068 RESID 69 (L): CB 41.246 41.246 41.137 0.109 RESID 69 (L): H 8.662 8.662 8.210 0.452 RESID 70 (T): N 115.700 115.700 115.405 0.295 RESID 70 (T): HA 3.783 3.783 3.774 0.009 RESID 70 (T): CA 66.623 66.623 67.222 -0.599 RESID 70 (T): CB 68.592 68.592 68.417 0.175 RESID 70 (T): H 7.744 7.744 7.681 0.063 RESID 71 (M): N 121.350 121.350 121.009 0.341 RESID 71 (M): HA 3.889 3.889 3.969 -0.080 RESID 71 (M): CA 58.859 58.859 58.981 -0.122 RESID 71 (M): CB 32.676 32.676 32.523 0.153 RESID 71 (M): H 7.622 7.622 7.277 0.345 RESID 72 (M): N 117.390 117.390 116.263 1.127 RESID 72 (M): HA 3.973 3.973 3.963 0.010 RESID 72 (M): CA 56.030 56.030 57.407 -1.377 RESID 72 (M): CB 30.934 30.934 31.237 -0.303 RESID 72 (M): H 8.066 8.066 7.504 0.562 RESID 73 (A): N 121.670 121.670 121.205 0.465 RESID 73 (A): HA 4.103 4.103 4.242 -0.139 RESID 73 (A): CA 54.517 54.517 53.650 0.867 RESID 73 (A): CB 18.381 18.381 18.718 -0.337 RESID 73 (A): H 8.276 8.276 7.714 0.562 RESID 74 (R): N 117.220 117.220 119.120 -1.900 RESID 74 (R): HA 4.113 4.113 3.920 0.193 RESID 74 (R): CA 58.327 58.327 59.097 -0.770 RESID 74 (R): CB 30.378 30.378 29.765 0.613 RESID 74 (R): H 7.539 7.539 8.198 -0.659 RESID 75 (K): N 119.120 119.120 120.528 -1.408 RESID 75 (K): HA 4.261 4.261 4.015 0.246 RESID 75 (K): CA 56.990 56.990 59.254 -2.264 RESID 75 (K): CB 32.412 32.412 32.094 0.318 RESID 75 (K): H 7.833 7.833 7.384 0.449 RESID 76 (M): N 118.860 118.860 117.512 1.348 RESID 76 (M): HA 4.370 4.370 4.219 0.151 RESID 76 (M): CA 56.700 56.700 57.865 -1.165 RESID 76 (M): CB 32.981 32.981 32.862 0.119 RESID 76 (M): H 8.000 8.000 7.828 0.172 RESID 77 (K): N 120.200 120.200 117.415 2.785 RESID 77 (K): HA 4.352 4.352 4.170 0.182 RESID 77 (K): CA 56.709 56.709 57.079 -0.370 RESID 77 (K): CB 33.138 33.138 33.224 -0.086 RESID 77 (K): H 7.866 7.866 7.772 0.094 RESID 78 (D): N 121.430 121.430 117.650 3.780 RESID 78 (D): HA 4.691 4.691 4.408 0.283 RESID 78 (D): CA 54.771 54.771 55.261 -0.490 RESID 78 (D): CB 41.222 41.222 39.314 1.908 RESID 78 (D): H 8.250 8.250 8.446 -0.196 RESID 79 (T): N 114.390 114.390 113.345 1.045 RESID 79 (T): HA 4.337 4.337 4.227 0.110 RESID 79 (T): CA 62.349 62.349 63.485 -1.136 RESID 79 (T): CB 69.875 69.875 68.911 0.964 RESID 79 (T): H 8.093 8.093 8.196 -0.103 RESID 80 (D): N 123.460 123.460 120.066 3.394 RESID 80 (D): HA 4.721 4.721 4.757 -0.036 RESID 80 (D): CA 54.655 54.655 55.791 -1.136 RESID 80 (D): CB 41.416 41.416 40.748 0.667 RESID 80 (D): H 8.455 8.455 8.362 0.093 RESID 81 (S): N 117.440 117.440 115.912 1.528 RESID 81 (S): HA 4.455 4.455 4.063 0.392 RESID 81 (S): CA 59.571 59.571 61.048 -1.477 RESID 81 (S): CB 63.825 63.825 63.234 0.591 RESID 81 (S): H 8.505 8.505 8.383 0.122 RESID 82 (E): N 122.380 122.380 121.521 0.859 RESID 82 (E): HA 4.185 4.185 3.947 0.238 RESID 82 (E): CA 58.800 58.800 59.511 -0.711 RESID 82 (E): CB 29.660 29.660 29.381 0.279 RESID 82 (E): H 8.508 8.508 8.141 0.367 RESID 83 (E): N 119.670 119.670 119.200 0.470 RESID 83 (E): HA 4.085 4.085 4.058 0.027 RESID 83 (E): CA 59.576 59.576 59.218 0.358 RESID 83 (E): CB 29.410 29.410 29.604 -0.194 RESID 83 (E): H 8.297 8.297 7.916 0.381 RESID 84 (E): N 118.700 118.700 118.958 -0.258 RESID 84 (E): HA 4.135 4.135 4.186 -0.051 RESID 84 (E): CA 59.523 59.523 58.544 0.979 RESID 84 (E): CB 29.607 29.607 29.517 0.090 RESID 84 (E): H 8.218 8.218 7.538 0.680 RESID 85 (I): N 121.500 121.500 119.732 1.768 RESID 85 (I): HA 3.981 3.981 3.774 0.207 RESID 85 (I): CA 64.941 64.941 65.696 -0.755 RESID 85 (I): CB 37.484 37.484 37.771 -0.287 RESID 85 (I): H 7.980 7.980 8.030 -0.050 RESID 86 (R): N 121.710 121.710 118.426 3.284 RESID 86 (R): HA 4.186 4.186 4.304 -0.118 RESID 86 (R): CA 60.202 60.202 59.544 0.658 RESID 86 (R): CB 30.026 30.026 30.000 0.026 RESID 86 (R): H 8.471 8.471 7.797 0.674 RESID 87 (E): N 118.710 118.710 119.784 -1.074 RESID 87 (E): HA 4.179 4.179 4.238 -0.059 RESID 87 (E): CA 58.995 58.995 58.827 0.168 RESID 87 (E): CB 29.201 29.201 29.288 -0.087 RESID 87 (E): H 8.211 8.211 7.743 0.468 RESID 88 (A): N 121.910 121.910 122.233 -0.323 RESID 88 (A): HA 4.180 4.180 4.172 0.008 RESID 88 (A): CA 55.275 55.275 55.029 0.246 RESID 88 (A): CB 17.936 17.936 18.203 -0.267 RESID 88 (A): H 8.037 8.037 8.146 -0.109 RESID 89 (F): N 118.790 118.790 119.571 -0.781 RESID 89 (F): HA 3.188 3.188 3.771 -0.583 RESID 89 (F): CA 62.283 62.283 61.170 1.113 RESID 89 (F): CB 39.238 39.238 39.012 0.226 RESID 89 (F): H 8.623 8.623 7.873 0.750 RESID 90 (R): N 115.890 115.890 118.935 -3.045 RESID 90 (R): HA 3.906 3.906 4.107 -0.201 RESID 90 (R): CA 58.950 58.950 59.660 -0.709 RESID 90 (R): CB 30.414 30.414 30.071 0.343 RESID 90 (R): H 7.775 7.775 8.129 -0.354 RESID 91 (V): N 118.320 118.320 117.793 0.527 RESID 91 (V): HA 3.515 3.515 3.724 -0.209 RESID 91 (V): CA 65.726 65.726 65.094 0.632 RESID 91 (V): CB 31.579 31.579 31.577 0.002 RESID 91 (V): H 7.538 7.538 7.302 0.236 RESID 92 (F): N 115.750 115.750 116.608 -0.858 RESID 92 (F): HA 4.247 4.247 4.134 0.113 RESID 92 (F): CA 60.241 60.241 60.607 -0.366 RESID 92 (F): CB 40.951 40.951 39.081 1.870 RESID 92 (F): H 7.381 7.381 7.654 -0.273 RESID 93 (D): N 116.590 116.590 118.081 -1.491 RESID 93 (D): HA 4.590 4.590 4.781 -0.191 RESID 93 (D): CA 52.466 52.466 52.847 -0.381 RESID 93 (D): CB 38.478 38.478 39.466 -0.988 RESID 93 (D): H 7.900 7.900 8.007 -0.107 RESID 94 (K): N 126.160 126.160 125.360 0.800 RESID 94 (K): HA 3.945 3.945 3.974 -0.029 RESID 94 (K): CA 59.072 59.072 58.496 0.576 RESID 94 (K): CB 32.589 32.589 32.724 -0.135 RESID 94 (K): H 7.790 7.790 7.911 -0.121 RESID 95 (D): N 114.060 114.060 115.998 -1.938 RESID 95 (D): HA 4.579 4.579 4.493 0.086 RESID 95 (D): CA 53.120 53.120 54.880 -1.760 RESID 95 (D): CB 40.043 40.043 40.677 -0.634 RESID 95 (D): H 8.237 8.237 9.032 -0.795 RESID 96 (G): N 109.410 109.410 108.156 1.254 RESID 96 (G): CA 47.263 47.263 45.932 1.331 RESID 96 (G): H 7.839 7.839 8.400 -0.561 RESID 97 (N): N 119.630 119.630 120.155 -0.525 RESID 97 (N): HA 4.659 4.659 4.654 0.005 RESID 97 (N): CA 52.681 52.681 52.948 -0.267 RESID 97 (N): CB 38.311 38.311 38.825 -0.514 RESID 97 (N): H 8.377 8.377 8.307 0.070 RESID 98 (G): N 112.970 112.970 107.405 5.565 RESID 98 (G): CA 45.183 45.183 45.485 -0.302 RESID 98 (G): H 10.687 10.687 8.653 2.034 RESID 99 (Y): N 116.080 116.080 118.909 -2.829 RESID 99 (Y): HA 5.065 5.065 5.146 -0.081 RESID 99 (Y): CA 56.198 56.198 56.877 -0.679 RESID 99 (Y): CB 43.110 43.110 41.487 1.623 RESID 99 (Y): H 7.671 7.671 8.104 -0.433 RESID 100 (I): N 127.320 127.320 124.601 2.719 RESID 100 (I): HA 4.780 4.780 4.563 0.217 RESID 100 (I): CA 60.731 60.731 60.843 -0.112 RESID 100 (I): CB 39.050 39.050 38.791 0.259 RESID 100 (I): H 10.163 10.163 8.990 1.173 RESID 101 (S): N 123.810 123.810 123.198 0.612 RESID 101 (S): HA 4.898 4.898 4.811 0.087 RESID 101 (S): CA 55.840 55.840 56.556 -0.716 RESID 101 (S): CB 66.799 66.799 65.752 1.047 RESID 101 (S): H 8.970 8.970 8.014 0.956 RESID 102 (A): N 123.130 123.130 124.175 -1.045 RESID 102 (A): HA 3.927 3.927 4.126 -0.199 RESID 102 (A): CA 56.023 56.023 55.140 0.883 RESID 102 (A): CB 18.139 18.139 18.315 -0.176 RESID 102 (A): H 9.269 9.269 8.902 0.367 RESID 103 (A): N 118.460 118.460 120.605 -2.145 RESID 103 (A): HA 4.058 4.058 4.122 -0.064 RESID 103 (A): CA 55.250 55.250 54.650 0.600 RESID 103 (A): CB 18.492 18.492 18.052 0.440 RESID 103 (A): H 8.294 8.294 8.309 -0.015 RESID 104 (E): N 120.070 120.070 119.440 0.630 RESID 104 (E): HA 4.073 4.073 4.090 -0.017 RESID 104 (E): CA 59.567 59.567 58.901 0.666 RESID 104 (E): CB 29.262 29.262 29.692 -0.430 RESID 104 (E): H 7.939 7.939 7.573 0.366 RESID 105 (L): N 120.990 120.990 120.387 0.603 RESID 105 (L): HA 4.133 4.133 4.069 0.064 RESID 105 (L): CA 58.618 58.618 57.860 0.758 RESID 105 (L): CB 42.210 42.210 42.002 0.208 RESID 105 (L): H 8.534 8.534 7.604 0.930 RESID 106 (R): N 117.580 117.580 117.861 -0.281 RESID 106 (R): HA 3.832 3.832 4.016 -0.184 RESID 106 (R): CA 60.041 60.041 59.426 0.615 RESID 106 (R): CB 30.648 30.648 29.838 0.810 RESID 106 (R): H 8.667 8.667 7.512 1.155 RESID 107 (H): N 118.880 118.880 119.729 -0.849 RESID 107 (H): HA 4.338 4.338 4.276 0.062 RESID 107 (H): CA 59.771 59.771 58.710 1.061 RESID 107 (H): CB 30.491 30.491 29.465 1.026 RESID 107 (H): H 8.071 8.071 7.605 0.466 RESID 108 (V): N 119.170 119.170 118.488 0.682 RESID 108 (V): HA 3.556 3.556 3.437 0.119 RESID 108 (V): CA 66.580 66.580 66.463 0.117 RESID 108 (V): CB 31.920 31.920 31.218 0.702 RESID 108 (V): H 8.107 8.107 7.419 0.688 RESID 109 (M): N 116.290 116.290 118.188 -1.898 RESID 109 (M): HA 4.326 4.326 4.055 0.271 RESID 109 (M): CA 57.824 57.824 59.565 -1.741 RESID 109 (M): CB 31.052 31.052 32.418 -1.366 RESID 109 (M): H 8.280 8.280 7.631 0.649 RESID 110 (T): N 115.190 115.190 116.928 -1.738 RESID 110 (T): HA 4.166 4.166 4.159 0.007 RESID 110 (T): CA 66.182 66.182 67.070 -0.888 RESID 110 (T): CB 68.951 68.951 68.687 0.264 RESID 110 (T): H 8.244 8.244 8.108 0.136 RESID 111 (N): N 122.310 122.310 119.807 2.503 RESID 111 (N): HA 4.502 4.502 4.531 -0.029 RESID 111 (N): CA 55.931 55.931 55.593 0.338 RESID 111 (N): CB 38.585 38.585 38.172 0.413 RESID 111 (N): H 7.904 7.904 7.867 0.037 RESID 112 (L): N 118.850 118.850 118.145 0.705 RESID 112 (L): HA 4.354 4.354 4.543 -0.189 RESID 112 (L): CA 55.274 55.274 54.477 0.797 RESID 112 (L): CB 42.218 42.218 41.709 0.509 RESID 112 (L): H 7.873 7.873 7.301 0.572 RESID 113 (G): N 106.700 106.700 107.561 -0.861 RESID 113 (G): CA 45.596 45.596 45.406 0.190 RESID 113 (G): H 7.844 7.844 7.813 0.031 RESID 114 (E): N 120.140 120.140 121.270 -1.130 RESID 114 (E): HA 4.459 4.459 4.649 -0.190 RESID 114 (E): CA 55.046 55.046 54.930 0.116 RESID 114 (E): CB 30.469 30.469 32.231 -1.762 RESID 114 (E): H 7.946 7.946 8.111 -0.165 RESID 115 (K): N 124.130 124.130 122.669 1.461 RESID 115 (K): HA 4.394 4.394 4.530 -0.136 RESID 115 (K): CA 55.794 55.794 56.492 -0.698 RESID 115 (K): CB 32.191 32.191 33.695 -1.504 RESID 115 (K): H 8.646 8.646 8.460 0.186 RESID 116 (L): N 124.840 124.840 125.748 -0.908 RESID 116 (L): HA 4.793 4.793 4.855 -0.062 RESID 116 (L): CA 54.127 54.127 52.902 1.225 RESID 116 (L): CB 44.934 44.934 44.067 0.867 RESID 116 (L): H 8.097 8.097 8.292 -0.195 RESID 117 (T): N 114.690 114.690 110.225 4.465 RESID 117 (T): HA 4.492 4.492 4.505 -0.013 RESID 117 (T): CA 60.751 60.751 60.717 0.034 RESID 117 (T): CB 71.303 71.303 71.070 0.233 RESID 117 (T): H 9.252 9.252 7.897 1.355 RESID 118 (D): N 121.130 121.130 122.491 -1.361 RESID 118 (D): HA 4.232 4.232 4.272 -0.040 RESID 118 (D): CA 58.080 58.080 57.371 0.709 RESID 118 (D): CB 39.870 39.870 40.624 -0.755 RESID 118 (D): H 8.936 8.936 8.901 0.035 RESID 119 (E): N 119.110 119.110 119.377 -0.267 RESID 119 (E): HA 4.117 4.117 4.074 0.043 RESID 119 (E): CA 60.043 60.043 59.452 0.591 RESID 119 (E): CB 29.135 29.135 29.327 -0.192 RESID 119 (E): H 8.715 8.715 8.669 0.046 RESID 120 (E): N 120.680 120.680 119.028 1.652 RESID 120 (E): HA 4.062 4.062 4.094 -0.032 RESID 120 (E): CA 59.138 59.138 59.230 -0.092 RESID 120 (E): CB 30.420 30.420 29.555 0.865 RESID 120 (E): H 7.809 7.809 7.550 0.260 RESID 121 (V): N 120.660 120.660 119.788 0.872 RESID 121 (V): HA 3.637 3.637 3.758 -0.121 RESID 121 (V): CA 67.003 67.003 66.769 0.234 RESID 121 (V): CB 31.463 31.463 31.278 0.185 RESID 121 (V): H 8.079 8.079 8.042 0.037 RESID 122 (D): N 119.590 119.590 120.598 -1.008 RESID 122 (D): HA 4.349 4.349 4.334 0.015 RESID 122 (D): CA 57.718 57.718 57.850 -0.132 RESID 122 (D): CB 40.593 40.593 40.790 -0.197 RESID 122 (D): H 8.124 8.124 8.673 -0.549 RESID 123 (E): N 119.760 119.760 119.594 0.166 RESID 123 (E): HA 4.051 4.051 3.976 0.075 RESID 123 (E): CA 59.144 59.144 59.116 0.028 RESID 123 (E): CB 29.161 29.161 29.677 -0.516 RESID 123 (E): H 8.034 8.034 8.257 -0.223 RESID 124 (M): N 119.580 119.580 120.785 -1.205 RESID 124 (M): HA 4.024 4.024 4.108 -0.084 RESID 124 (M): CA 59.353 59.353 59.281 0.072 RESID 124 (M): CB 33.497 33.497 32.844 0.653 RESID 124 (M): H 7.871 7.871 7.713 0.158 RESID 125 (I): N 118.210 118.210 118.755 -0.545 RESID 125 (I): HA 3.524 3.524 3.675 -0.151 RESID 125 (I): CA 63.855 63.855 64.974 -1.119 RESID 125 (I): CB 36.457 36.457 37.029 -0.572 RESID 125 (I): H 7.953 7.953 7.925 0.028 RESID 126 (R): N 118.420 118.420 120.293 -1.873 RESID 126 (R): HA 4.038 4.038 3.939 0.099 RESID 126 (R): CA 59.809 59.809 59.486 0.323 RESID 126 (R): CB 30.311 30.311 30.362 -0.051 RESID 126 (R): H 8.228 8.228 7.866 0.362 RESID 127 (E): N 115.830 115.830 117.130 -1.300 RESID 127 (E): HA 4.026 4.026 4.177 -0.151 RESID 127 (E): CA 58.489 58.489 58.523 -0.034 RESID 127 (E): CB 29.435 29.435 30.028 -0.593 RESID 127 (E): H 7.950 7.950 7.921 0.029 RESID 128 (A): N 119.010 119.010 119.760 -0.750 RESID 128 (A): HA 4.444 4.444 4.205 0.239 RESID 128 (A): CA 52.125 52.125 52.967 -0.842 RESID 128 (A): CB 21.322 21.322 19.370 1.952 RESID 128 (A): H 7.386 7.386 7.563 -0.177 RESID 129 (D): N 117.790 117.790 118.676 -0.886 RESID 129 (D): HA 4.516 4.516 4.670 -0.154 RESID 129 (D): CA 54.190 54.190 54.420 -0.230 RESID 129 (D): CB 40.587 40.587 39.888 0.699 RESID 129 (D): H 7.913 7.913 7.808 0.105 RESID 130 (I): N 127.770 127.770 125.204 2.566 RESID 130 (I): HA 3.938 3.938 4.055 -0.117 RESID 130 (I): CA 63.431 63.431 62.719 0.712 RESID 130 (I): CB 38.748 38.748 38.605 0.143 RESID 130 (I): H 8.332 8.332 8.424 -0.092 RESID 131 (D): N 116.680 116.680 119.468 -2.788 RESID 131 (D): HA 4.493 4.493 4.507 -0.014 RESID 131 (D): CA 53.734 53.734 54.561 -0.827 RESID 131 (D): CB 40.062 40.062 41.410 -1.348 RESID 131 (D): H 8.371 8.371 9.165 -0.794 RESID 132 (G): N 108.680 108.680 108.941 -0.261 RESID 132 (G): CA 47.587 47.587 45.342 2.245 RESID 132 (G): H 7.636 7.636 8.632 -0.996 RESID 133 (D): N 120.930 120.930 120.763 0.167 RESID 133 (D): HA 4.530 4.530 4.548 -0.018 RESID 133 (D): CA 53.845 53.845 53.593 0.252 RESID 133 (D): CB 40.322 40.322 40.741 -0.419 RESID 133 (D): H 8.378 8.378 8.745 -0.367 RESID 134 (G): N 112.990 112.990 108.358 4.632 RESID 134 (G): CA 45.855 45.855 45.431 0.424 RESID 134 (G): H 10.401 10.401 9.044 1.357 RESID 135 (Q): N 115.490 115.490 117.323 -1.833 RESID 135 (Q): HA 4.887 4.887 4.712 0.175 RESID 135 (Q): CA 53.289 53.289 53.835 -0.546 RESID 135 (Q): CB 32.515 32.515 33.458 -0.943 RESID 135 (Q): H 8.007 8.007 8.588 -0.581 RESID 136 (V): N 125.480 125.480 122.660 2.820 RESID 136 (V): HA 5.213 5.213 4.673 0.540 RESID 136 (V): CA 61.784 61.784 61.364 0.420 RESID 136 (V): CB 33.839 33.839 32.335 1.504 RESID 136 (V): H 9.167 9.167 8.111 1.056 RESID 137 (N): N 129.140 129.140 125.514 3.626 RESID 137 (N): HA 5.288 5.288 5.274 0.014 RESID 137 (N): CA 51.176 51.176 50.890 0.286 RESID 137 (N): CB 38.446 38.446 40.279 -1.833 RESID 137 (N): H 9.576 9.576 8.066 1.510 RESID 138 (Y): N 118.600 118.600 121.021 -2.421 RESID 138 (Y): HA 3.456 3.456 4.073 -0.617 RESID 138 (Y): CA 62.842 62.842 63.374 -0.532 RESID 138 (Y): CB 37.805 37.805 37.983 -0.178 RESID 138 (Y): H 8.464 8.464 8.779 -0.315 RESID 139 (E): N 118.470 118.470 119.273 -0.803 RESID 139 (E): HA 3.686 3.686 3.962 -0.276 RESID 139 (E): CA 60.456 60.456 60.162 0.294 RESID 139 (E): CB 29.008 29.008 28.666 0.342 RESID 139 (E): H 8.152 8.152 8.772 -0.620 RESID 140 (E): N 119.970 119.970 119.769 0.201 RESID 140 (E): HA 4.025 4.025 4.104 -0.079 RESID 140 (E): CA 58.655 58.655 59.198 -0.543 RESID 140 (E): CB 29.868 29.868 29.498 0.370 RESID 140 (E): H 8.815 8.815 8.179 0.636 RESID 141 (F): N 124.860 124.860 121.781 3.079 RESID 141 (F): HA 4.000 4.000 4.228 -0.228 RESID 141 (F): CA 61.733 61.733 61.046 0.687 RESID 141 (F): CB 40.089 40.089 39.088 1.001 RESID 141 (F): H 8.927 8.927 8.697 0.230 RESID 142 (V): N 119.400 119.400 118.632 0.768 RESID 142 (V): HA 3.152 3.152 3.315 -0.163 RESID 142 (V): CA 67.139 67.139 66.491 0.648 RESID 142 (V): CB 31.622 31.622 31.742 -0.120 RESID 142 (V): H 8.635 8.635 8.489 0.146 RESID 143 (Q): N 118.420 118.420 118.055 0.365 RESID 143 (Q): HA 3.902 3.902 4.074 -0.172 RESID 143 (Q): CA 58.894 58.894 57.811 1.083 RESID 143 (Q): CB 28.186 28.186 28.802 -0.616 RESID 143 (Q): H 7.516 7.516 7.838 -0.322 RESID 144 (M): N 119.410 119.410 120.546 -1.136 RESID 144 (M): HA 4.113 4.113 4.106 0.007 RESID 144 (M): CA 58.360 58.360 59.100 -0.740 RESID 144 (M): CB 33.188 33.188 32.830 0.358 RESID 144 (M): H 7.867 7.867 8.508 -0.641 RESID 145 (M): N 114.770 114.770 111.467 3.303 RESID 145 (M): HA 4.263 4.263 4.398 -0.135 RESID 145 (M): CA 55.607 55.607 56.673 -1.066 RESID 145 (M): CB 32.224 32.224 31.952 0.272 RESID 145 (M): H 7.796 7.796 7.446 0.350 RESID 146 (T): N 111.500 111.500 117.589 -6.089 RESID 146 (T): HA 4.325 4.325 4.387 -0.062 RESID 146 (T): CA 62.420 62.420 62.286 0.134 RESID 146 (T): CB 70.327 70.327 67.655 2.672 RESID 146 (T): H 7.591 7.591 7.478 0.113 RESID 147 (A): N 127.110 127.110 124.010 3.100 RESID 147 (A): HA 4.319 4.319 4.624 -0.305 RESID 147 (A): CA 52.991 52.991 51.241 1.750 RESID 147 (A): CB 19.162 19.162 20.617 -1.455 RESID 147 (A): H 7.827 7.827 7.442 0.385 N HA C CA CB H RESID 3 (Q): 2.594 0.245 ----- -0.937 1.277 0.191 RESID 4 (L): 3.182 0.226 ----- 0.031 0.358 0.654 RESID 5 (T): 1.500 -0.140 ----- 0.211 -0.510 0.731 RESID 6 (E): -2.017 0.051 ----- 0.363 -0.196 0.038 RESID 7 (E): 0.258 0.096 ----- 1.064 -0.108 0.279 RESID 8 (Q): 1.382 -0.162 ----- 0.294 0.777 0.356 RESID 9 (I): -0.072 0.133 ----- 1.661 -0.003 0.967 RESID 10 (A): 0.100 0.197 ----- -0.011 0.111 0.420 RESID 11 (E): 0.759 0.127 ----- 0.199 -0.217 0.359 RESID 12 (F): 3.401 0.298 ----- 2.001 -0.678 1.306 RESID 13 (K): 1.641 0.049 ----- -0.134 -0.103 1.108 RESID 14 (E): 2.204 0.071 ----- -0.020 -0.363 0.057 RESID 15 (A): 0.895 0.051 ----- 0.616 -0.406 0.342 RESID 16 (F): -0.062 -0.614 ----- 1.206 0.656 0.569 RESID 17 (S): -0.923 0.107 ----- -0.407 0.255 0.315 RESID 18 (L): 0.875 0.075 ----- -0.270 -0.403 -0.059 RESID 19 (F): -0.341 0.100 ----- -0.606 2.792 -0.174 RESID 20 (D): -0.395 -0.036 ----- -0.578 -0.536 0.460 RESID 21 (K): -0.428 0.054 ----- -0.490 0.083 -0.147 RESID 22 (D): -0.889 0.183 ----- -1.363 -0.627 0.248 RESID 23 (G): 1.287 ----- ----- 1.310 ----- 0.081 RESID 24 (D): -0.225 0.033 ----- 0.518 -0.308 -0.136 RESID 25 (G): 3.781 ----- ----- -0.130 ----- 2.009 RESID 26 (T): 1.482 0.225 ----- -0.143 0.552 -0.439 RESID 27 (I): 2.370 -0.003 ----- 0.496 0.011 1.359 RESID 28 (T): -0.452 -0.110 ----- -0.566 0.624 -0.583 RESID 29 (T): -1.623 -0.135 ----- -0.058 -0.659 0.288 RESID 30 (K): 0.326 0.112 ----- -0.302 0.658 -0.663 RESID 31 (E): 1.532 0.015 ----- 0.359 0.243 0.221 RESID 32 (L): 0.130 0.077 ----- 0.371 0.717 0.648 RESID 33 (G): -0.289 ----- ----- ----- ----- 0.430 RESID 34 (T): -1.046 0.056 ----- 0.005 0.054 0.095 RESID 35 (V): 0.128 -0.211 ----- 1.436 -0.460 0.068 RESID 36 (M): 0.065 -0.099 ----- 1.091 -0.595 -0.051 RESID 37 (R): -0.923 0.607 ----- -0.002 0.189 0.032 RESID 38 (S): 3.607 0.212 ----- 0.621 0.085 0.468 RESID 39 (L): -0.887 0.227 ----- -0.439 0.090 0.012 RESID 40 (G): -0.820 ----- ----- 0.520 ----- 0.077 RESID 41 (Q): -0.949 -0.023 ----- 0.279 -0.629 0.167 RESID 42 (N): -1.681 0.204 ----- 0.071 1.138 0.258 RESID 43 (P): ----- -0.184 ----- -0.232 -1.341 ----- RESID 44 (T): 0.435 -0.168 ----- 0.747 0.392 0.663 RESID 45 (E): -1.149 -0.006 ----- 0.179 -0.068 -0.109 RESID 46 (A): -0.715 -0.026 ----- 0.281 0.324 0.038 RESID 47 (E): -0.788 -0.029 ----- 0.039 0.223 0.147 RESID 48 (L): 0.662 -0.034 ----- 0.563 0.664 0.239 RESID 49 (Q): -1.070 -0.066 ----- -0.558 0.208 0.109 RESID 50 (D): 0.075 0.039 ----- 0.805 -0.299 0.439 RESID 51 (M): 0.870 -0.037 ----- -0.322 0.817 0.521 RESID 52 (I): 1.339 -0.267 ----- 0.546 -0.480 -0.025 RESID 53 (N): -1.347 -0.025 ----- -0.240 0.201 -0.005 RESID 54 (E): -2.693 -0.055 ----- 0.126 0.428 -0.279 RESID 55 (V): -5.455 0.073 ----- 0.557 0.511 -0.388 RESID 56 (D): -0.069 -0.144 ----- 0.461 0.215 0.138 RESID 57 (A): 1.531 0.026 ----- 0.860 -0.151 0.185 RESID 58 (D): -2.614 0.087 ----- -0.677 -0.744 0.198 RESID 59 (G): 0.140 ----- ----- 1.308 ----- -1.014 RESID 60 (N): -0.884 -0.062 ----- 0.768 -0.921 -0.813 RESID 61 (G): 4.297 ----- ----- -0.342 ----- 1.896 RESID 62 (T): -0.790 -0.058 ----- -0.095 -0.498 -0.592 RESID 63 (I): 0.298 0.403 ----- -0.388 0.091 0.670 RESID 64 (D): 0.167 0.356 ----- -0.809 0.300 0.630 RESID 65 (F): -5.439 0.306 ----- 0.898 -0.508 0.452 RESID 66 (P): ----- 0.343 ----- 1.052 0.070 ----- RESID 67 (E): -1.139 0.113 ----- -0.285 0.442 0.440 RESID 68 (F): 2.488 -0.249 ----- 0.619 1.240 0.657 RESID 69 (L): -0.021 -0.104 ----- 0.068 0.109 0.452 RESID 70 (T): 0.295 0.009 ----- -0.599 0.175 0.063 RESID 71 (M): 0.341 -0.080 ----- -0.122 0.153 0.345 RESID 72 (M): 1.127 0.010 ----- -1.377 -0.303 0.562 RESID 73 (A): 0.465 -0.139 ----- 0.867 -0.337 0.562 RESID 74 (R): -1.900 0.193 ----- -0.770 0.613 -0.659 RESID 75 (K): -1.408 0.246 ----- -2.264 0.318 0.449 RESID 76 (M): 1.348 0.151 ----- -1.165 0.119 0.172 RESID 77 (K): 2.785 0.182 ----- -0.370 -0.086 0.094 RESID 78 (D): 3.780 0.283 ----- -0.490 1.908 -0.196 RESID 79 (T): 1.045 0.110 ----- -1.136 0.964 -0.103 RESID 80 (D): 3.394 -0.036 ----- -1.136 0.667 0.093 RESID 81 (S): 1.528 0.392 ----- -1.477 0.591 0.122 RESID 82 (E): 0.859 0.238 ----- -0.711 0.279 0.367 RESID 83 (E): 0.470 0.027 ----- 0.358 -0.194 0.381 RESID 84 (E): -0.258 -0.051 ----- 0.979 0.090 0.680 RESID 85 (I): 1.768 0.207 ----- -0.755 -0.287 -0.050 RESID 86 (R): 3.284 -0.118 ----- 0.658 0.026 0.674 RESID 87 (E): -1.074 -0.059 ----- 0.168 -0.087 0.468 RESID 88 (A): -0.323 0.008 ----- 0.246 -0.267 -0.109 RESID 89 (F): -0.781 -0.583 ----- 1.113 0.226 0.750 RESID 90 (R): -3.045 -0.201 ----- -0.709 0.343 -0.354 RESID 91 (V): 0.527 -0.209 ----- 0.632 0.002 0.236 RESID 92 (F): -0.858 0.113 ----- -0.366 1.870 -0.273 RESID 93 (D): -1.491 -0.191 ----- -0.381 -0.988 -0.107 RESID 94 (K): 0.800 -0.029 ----- 0.576 -0.135 -0.121 RESID 95 (D): -1.938 0.086 ----- -1.760 -0.634 -0.795 RESID 96 (G): 1.254 ----- ----- 1.331 ----- -0.561 RESID 97 (N): -0.525 0.005 ----- -0.267 -0.514 0.070 RESID 98 (G): 5.565 ----- ----- -0.302 ----- 2.034 RESID 99 (Y): -2.829 -0.081 ----- -0.679 1.623 -0.433 RESID 100 (I): 2.719 0.217 ----- -0.112 0.259 1.173 RESID 101 (S): 0.612 0.087 ----- -0.716 1.047 0.956 RESID 102 (A): -1.045 -0.199 ----- 0.883 -0.176 0.367 RESID 103 (A): -2.145 -0.064 ----- 0.600 0.440 -0.015 RESID 104 (E): 0.630 -0.017 ----- 0.666 -0.430 0.366 RESID 105 (L): 0.603 0.064 ----- 0.758 0.208 0.930 RESID 106 (R): -0.281 -0.184 ----- 0.615 0.810 1.155 RESID 107 (H): -0.849 0.062 ----- 1.061 1.026 0.466 RESID 108 (V): 0.682 0.119 ----- 0.117 0.702 0.688 RESID 109 (M): -1.898 0.271 ----- -1.741 -1.366 0.649 RESID 110 (T): -1.738 0.007 ----- -0.888 0.264 0.136 RESID 111 (N): 2.503 -0.029 ----- 0.338 0.413 0.037 RESID 112 (L): 0.705 -0.189 ----- 0.797 0.509 0.572 RESID 113 (G): -0.861 ----- ----- 0.190 ----- 0.031 RESID 114 (E): -1.130 -0.190 ----- 0.116 -1.762 -0.165 RESID 115 (K): 1.461 -0.136 ----- -0.698 -1.504 0.186 RESID 116 (L): -0.908 -0.062 ----- 1.225 0.867 -0.195 RESID 117 (T): 4.465 -0.013 ----- 0.034 0.233 1.355 RESID 118 (D): -1.361 -0.040 ----- 0.709 -0.755 0.035 RESID 119 (E): -0.267 0.043 ----- 0.591 -0.192 0.046 RESID 120 (E): 1.652 -0.032 ----- -0.092 0.865 0.260 RESID 121 (V): 0.872 -0.121 ----- 0.234 0.185 0.037 RESID 122 (D): -1.008 0.015 ----- -0.132 -0.197 -0.549 RESID 123 (E): 0.166 0.075 ----- 0.028 -0.516 -0.223 RESID 124 (M): -1.205 -0.084 ----- 0.072 0.653 0.158 RESID 125 (I): -0.545 -0.151 ----- -1.119 -0.572 0.028 RESID 126 (R): -1.873 0.099 ----- 0.323 -0.051 0.362 RESID 127 (E): -1.300 -0.151 ----- -0.034 -0.593 0.029 RESID 128 (A): -0.750 0.239 ----- -0.842 1.952 -0.177 RESID 129 (D): -0.886 -0.154 ----- -0.230 0.699 0.105 RESID 130 (I): 2.566 -0.117 ----- 0.712 0.143 -0.092 RESID 131 (D): -2.788 -0.014 ----- -0.827 -1.348 -0.794 RESID 132 (G): -0.261 ----- ----- 2.245 ----- -0.996 RESID 133 (D): 0.167 -0.018 ----- 0.252 -0.419 -0.367 RESID 134 (G): 4.632 ----- ----- 0.424 ----- 1.357 RESID 135 (Q): -1.833 0.175 ----- -0.546 -0.943 -0.581 RESID 136 (V): 2.820 0.540 ----- 0.420 1.504 1.056 RESID 137 (N): 3.626 0.014 ----- 0.286 -1.833 1.510 RESID 138 (Y): -2.421 -0.617 ----- -0.532 -0.178 -0.315 RESID 139 (E): -0.803 -0.276 ----- 0.294 0.342 -0.620 RESID 140 (E): 0.201 -0.079 ----- -0.543 0.370 0.636 RESID 141 (F): 3.079 -0.228 ----- 0.687 1.001 0.230 RESID 142 (V): 0.768 -0.163 ----- 0.648 -0.120 0.146 RESID 143 (Q): 0.365 -0.172 ----- 1.083 -0.616 -0.322 RESID 144 (M): -1.136 0.007 ----- -0.740 0.358 -0.641 RESID 145 (M): 3.303 -0.135 ----- -1.066 0.272 0.350 RESID 146 (T): -6.089 -0.062 ----- 0.134 2.672 0.113 RESID 147 (A): 3.100 -0.305 ----- 1.750 -1.455 0.385 DATA CS_STAT_INFO N RMS: 1.934 ppm Count: 143 Average Difference: -0.197 +/- 1.931 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 157 Average Difference: -0.041 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.768 ppm Count: 145 Average Difference: -0.082 +/- 0.766 ppm DATA CS_STAT_INFO CB RMS: 0.765 ppm Count: 135 Average Difference: -0.109 +/- 0.760 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 143 Average Difference: -0.218 +/- 0.551 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.654 4.654 4.695 -0.041 RESID 2 (D): CA 54.799 54.799 53.390 1.409 RESID 2 (D): CB 41.496 41.496 39.934 1.562 RESID 3 (Q): N 119.900 119.900 118.335 1.565 RESID 3 (Q): HA 4.399 4.399 3.889 0.510 RESID 3 (Q): CA 55.646 55.646 56.699 -1.053 RESID 3 (Q): CB 29.996 29.996 28.544 1.452 RESID 3 (Q): H 8.385 8.385 7.871 0.514 RESID 4 (L): N 123.270 123.270 121.617 1.653 RESID 4 (L): HA 4.681 4.681 4.394 0.287 RESID 4 (L): CA 54.516 54.516 55.306 -0.790 RESID 4 (L): CB 43.666 43.666 42.594 1.072 RESID 4 (L): H 8.351 8.351 8.280 0.071 RESID 5 (T): N 113.150 113.150 112.353 0.797 RESID 5 (T): HA 4.479 4.479 4.486 -0.007 RESID 5 (T): CA 60.553 60.553 59.927 0.626 RESID 5 (T): CB 71.232 71.232 71.253 -0.021 RESID 5 (T): H 8.764 8.764 7.948 0.816 RESID 6 (E): N 120.490 120.490 122.596 -2.106 RESID 6 (E): HA 3.994 3.994 3.972 0.022 RESID 6 (E): CA 60.091 60.091 59.486 0.605 RESID 6 (E): CB 29.307 29.307 29.446 -0.139 RESID 6 (E): H 9.066 9.066 9.009 0.057 RESID 7 (E): N 119.640 119.640 116.933 2.707 RESID 7 (E): HA 4.081 4.081 3.954 0.127 RESID 7 (E): CA 60.055 60.055 58.890 1.165 RESID 7 (E): CB 29.194 29.194 28.757 0.437 RESID 7 (E): H 8.769 8.769 8.684 0.085 RESID 8 (Q): N 120.420 120.420 119.451 0.969 RESID 8 (Q): HA 3.857 3.857 3.843 0.014 RESID 8 (Q): CA 58.691 58.691 58.533 0.158 RESID 8 (Q): CB 29.295 29.295 28.244 1.051 RESID 8 (Q): H 7.779 7.779 7.584 0.195 RESID 9 (I): N 119.530 119.530 119.037 0.493 RESID 9 (I): HA 3.699 3.699 3.657 0.042 RESID 9 (I): CA 66.284 66.284 64.183 2.101 RESID 9 (I): CB 37.882 37.882 37.712 0.170 RESID 9 (I): H 8.391 8.391 7.334 1.057 RESID 10 (A): N 121.270 121.270 121.544 -0.274 RESID 10 (A): HA 4.140 4.140 3.863 0.277 RESID 10 (A): CA 55.569 55.569 55.385 0.184 RESID 10 (A): CB 17.977 17.977 17.940 0.037 RESID 10 (A): H 8.040 8.040 7.457 0.583 RESID 11 (E): N 119.830 119.830 118.998 0.832 RESID 11 (E): HA 4.159 4.159 4.065 0.094 RESID 11 (E): CA 59.438 59.438 59.082 0.356 RESID 11 (E): CB 29.098 29.098 29.295 -0.197 RESID 11 (E): H 7.841 7.841 7.520 0.321 RESID 12 (F): N 120.250 120.250 117.327 2.923 RESID 12 (F): HA 5.033 5.033 4.778 0.255 RESID 12 (F): CA 59.113 59.113 57.060 2.053 RESID 12 (F): CB 37.727 37.727 38.314 -0.587 RESID 12 (F): H 8.641 8.641 7.344 1.297 RESID 13 (K): N 123.680 123.680 121.873 1.807 RESID 13 (K): HA 4.038 4.038 3.977 0.061 RESID 13 (K): CA 60.228 60.228 60.436 -0.208 RESID 13 (K): CB 32.020 32.020 32.174 -0.154 RESID 13 (K): H 9.273 9.273 8.285 0.988 RESID 14 (E): N 120.480 120.480 119.175 1.305 RESID 14 (E): HA 4.150 4.150 4.086 0.064 RESID 14 (E): CA 59.283 59.283 59.147 0.137 RESID 14 (E): CB 29.163 29.163 29.331 -0.168 RESID 14 (E): H 7.873 7.873 7.676 0.197 RESID 15 (A): N 122.590 122.590 121.753 0.837 RESID 15 (A): HA 4.285 4.285 4.145 0.140 RESID 15 (A): CA 55.370 55.370 54.979 0.391 RESID 15 (A): CB 18.190 18.190 18.627 -0.437 RESID 15 (A): H 8.045 8.045 7.621 0.424 RESID 16 (F): N 119.110 119.110 119.491 -0.381 RESID 16 (F): HA 3.314 3.314 3.980 -0.666 RESID 16 (F): CA 62.091 62.091 60.584 1.507 RESID 16 (F): CB 39.813 39.813 39.315 0.498 RESID 16 (F): H 8.804 8.804 8.439 0.365 RESID 17 (S): N 113.200 113.200 113.914 -0.714 RESID 17 (S): HA 4.139 4.139 4.007 0.132 RESID 17 (S): CA 61.542 61.542 60.965 0.577 RESID 17 (S): CB 63.424 63.424 62.858 0.566 RESID 17 (S): H 8.083 8.083 8.023 0.060 RESID 18 (L): N 120.840 120.840 120.714 0.126 RESID 18 (L): HA 3.981 3.981 3.978 0.003 RESID 18 (L): CA 57.258 57.258 57.292 -0.034 RESID 18 (L): CB 41.565 41.565 42.026 -0.461 RESID 18 (L): H 7.436 7.436 7.292 0.144 RESID 19 (F): N 114.020 114.020 114.368 -0.348 RESID 19 (F): HA 4.237 4.237 4.158 0.079 RESID 19 (F): CA 59.258 59.258 59.912 -0.654 RESID 19 (F): CB 41.732 41.732 39.172 2.560 RESID 19 (F): H 7.180 7.180 7.338 -0.158 RESID 20 (D): N 117.440 117.440 118.612 -1.172 RESID 20 (D): HA 4.579 4.579 4.573 0.006 RESID 20 (D): CA 52.295 52.295 52.637 -0.342 RESID 20 (D): CB 39.167 39.167 39.314 -0.147 RESID 20 (D): H 7.844 7.844 7.462 0.382 RESID 21 (K): N 124.410 124.410 124.449 -0.039 RESID 21 (K): HA 3.990 3.990 3.961 0.029 RESID 21 (K): CA 58.379 58.379 58.626 -0.247 RESID 21 (K): CB 32.623 32.623 32.440 0.183 RESID 21 (K): H 7.728 7.728 7.898 -0.170 RESID 22 (D): N 114.060 114.060 117.598 -3.538 RESID 22 (D): HA 4.625 4.625 4.472 0.153 RESID 22 (D): CA 52.921 52.921 55.809 -2.888 RESID 22 (D): CB 39.728 39.728 40.909 -1.181 RESID 22 (D): H 8.095 8.095 8.942 -0.847 RESID 23 (G): N 109.390 109.390 107.654 1.736 RESID 23 (G): CA 47.250 47.250 45.816 1.434 RESID 23 (G): H 7.717 7.717 8.062 -0.345 RESID 24 (D): N 120.860 120.860 121.010 -0.150 RESID 24 (D): HA 4.564 4.564 4.608 -0.044 RESID 24 (D): CA 53.918 53.918 52.978 0.939 RESID 24 (D): CB 40.569 40.569 40.298 0.271 RESID 24 (D): H 8.472 8.472 7.988 0.484 RESID 25 (G): N 113.090 113.090 109.221 3.869 RESID 25 (G): CA 45.542 45.542 45.598 -0.056 RESID 25 (G): H 10.619 10.619 8.250 2.369 RESID 26 (T): N 112.600 112.600 110.530 2.070 RESID 26 (T): HA 5.391 5.391 5.204 0.187 RESID 26 (T): CA 59.883 59.883 59.862 0.021 RESID 26 (T): CB 72.786 72.786 72.336 0.450 RESID 26 (T): H 8.211 8.211 8.588 -0.377 RESID 27 (I): N 126.830 126.830 123.737 3.093 RESID 27 (I): HA 4.895 4.895 4.419 0.476 RESID 27 (I): CA 60.856 60.856 60.488 0.368 RESID 27 (I): CB 39.926 39.926 39.589 0.337 RESID 27 (I): H 9.876 9.876 8.455 1.421 RESID 28 (T): N 116.500 116.500 117.675 -1.175 RESID 28 (T): HA 4.811 4.811 4.925 -0.114 RESID 28 (T): CA 59.216 59.216 59.625 -0.409 RESID 28 (T): CB 72.541 72.541 71.423 1.118 RESID 28 (T): H 8.439 8.439 9.267 -0.828 RESID 29 (T): N 112.850 112.850 114.993 -2.143 RESID 29 (T): HA 3.807 3.807 3.879 -0.072 RESID 29 (T): CA 66.516 66.516 66.702 -0.186 RESID 29 (T): CB 68.018 68.018 68.424 -0.407 RESID 29 (T): H 9.238 9.238 9.026 0.212 RESID 30 (K): N 121.130 121.130 123.174 -2.044 RESID 30 (K): HA 4.170 4.170 4.019 0.151 RESID 30 (K): CA 59.377 59.377 59.595 -0.218 RESID 30 (K): CB 32.823 32.823 32.068 0.755 RESID 30 (K): H 7.688 7.688 8.276 -0.588 RESID 31 (E): N 121.920 121.920 119.713 2.207 RESID 31 (E): HA 4.062 4.062 4.034 0.028 RESID 31 (E): CA 59.579 59.579 59.384 0.195 RESID 31 (E): CB 29.837 29.837 29.669 0.168 RESID 31 (E): H 7.783 7.783 7.531 0.252 RESID 32 (L): N 120.570 120.570 120.986 -0.416 RESID 32 (L): HA 4.145 4.145 4.085 0.060 RESID 32 (L): CA 58.321 58.321 58.057 0.264 RESID 32 (L): CB 42.697 42.697 42.115 0.582 RESID 32 (L): H 8.705 8.705 8.065 0.640 RESID 33 (G): N 105.720 105.720 105.810 -0.090 RESID 33 (G): H 8.753 8.753 8.226 0.527 RESID 34 (T): N 118.370 118.370 118.614 -0.244 RESID 34 (T): HA 3.961 3.961 4.042 -0.081 RESID 34 (T): CA 67.097 67.097 66.315 0.782 RESID 34 (T): CB 68.869 68.869 68.402 0.467 RESID 34 (T): H 8.071 8.071 7.834 0.237 RESID 35 (V): N 122.170 122.170 122.238 -0.068 RESID 35 (V): HA 3.609 3.609 3.884 -0.275 RESID 35 (V): CA 66.538 66.538 64.783 1.755 RESID 35 (V): CB 31.589 31.589 31.330 0.259 RESID 35 (V): H 7.738 7.738 7.627 0.111 RESID 36 (M): N 118.620 118.620 119.152 -0.532 RESID 36 (M): HA 4.043 4.043 4.139 -0.096 RESID 36 (M): CA 59.594 59.594 58.698 0.896 RESID 36 (M): CB 31.850 31.850 32.441 -0.591 RESID 36 (M): H 8.559 8.559 8.600 -0.041 RESID 37 (R): N 118.920 118.920 119.378 -0.458 RESID 37 (R): HA 4.798 4.798 4.194 0.604 RESID 37 (R): CA 59.518 59.518 59.431 0.087 RESID 37 (R): CB 30.189 30.189 29.947 0.242 RESID 37 (R): H 8.638 8.638 8.566 0.072 RESID 38 (S): N 119.000 119.000 114.868 4.132 RESID 38 (S): HA 4.420 4.420 4.178 0.242 RESID 38 (S): CA 61.682 61.682 61.162 0.520 RESID 38 (S): CB 62.890 62.890 62.997 -0.107 RESID 38 (S): H 7.994 7.994 7.668 0.326 RESID 39 (L): N 120.790 120.790 121.091 -0.301 RESID 39 (L): HA 4.498 4.498 4.216 0.282 RESID 39 (L): CA 54.405 54.405 55.070 -0.665 RESID 39 (L): CB 41.979 41.979 42.042 -0.063 RESID 39 (L): H 7.426 7.426 7.527 -0.101 RESID 40 (G): N 106.830 106.830 107.258 -0.428 RESID 40 (G): CA 45.713 45.713 45.170 0.543 RESID 40 (G): H 7.896 7.896 7.743 0.153 RESID 41 (Q): N 118.330 118.330 119.193 -0.863 RESID 41 (Q): HA 4.503 4.503 4.521 -0.018 RESID 41 (Q): CA 54.585 54.585 54.643 -0.058 RESID 41 (Q): CB 30.591 30.591 31.615 -1.024 RESID 41 (Q): H 7.865 7.865 7.646 0.219 RESID 42 (N): N 116.490 116.490 118.172 -1.682 RESID 42 (N): HA 5.214 5.214 5.063 0.151 RESID 42 (N): CA 51.351 51.351 51.309 0.042 RESID 42 (N): CB 39.402 39.402 37.864 1.538 RESID 42 (N): H 8.771 8.771 8.579 0.192 RESID 43 (P): HA 4.779 4.779 4.820 -0.041 RESID 43 (P): CA 62.475 62.475 62.948 -0.473 RESID 43 (P): CB 32.084 32.084 33.065 -0.981 RESID 44 (T): N 113.050 113.050 111.370 1.680 RESID 44 (T): HA 4.487 4.487 4.594 -0.107 RESID 44 (T): CA 60.565 60.565 60.102 0.463 RESID 44 (T): CB 71.260 71.260 71.822 -0.562 RESID 44 (T): H 8.808 8.808 7.825 0.983 RESID 45 (E): N 120.700 120.700 121.501 -0.801 RESID 45 (E): HA 4.001 4.001 4.077 -0.076 RESID 45 (E): CA 60.082 60.082 59.706 0.376 RESID 45 (E): CB 29.129 29.129 29.079 0.050 RESID 45 (E): H 8.842 8.842 9.070 -0.228 RESID 46 (A): N 120.880 120.880 121.131 -0.251 RESID 46 (A): HA 4.125 4.125 4.176 -0.051 RESID 46 (A): CA 55.125 55.125 55.004 0.121 RESID 46 (A): CB 18.342 18.342 18.204 0.138 RESID 46 (A): H 8.305 8.305 8.272 0.033 RESID 47 (E): N 118.780 118.780 119.355 -0.575 RESID 47 (E): HA 4.040 4.040 4.106 -0.066 RESID 47 (E): CA 59.144 59.144 58.663 0.481 RESID 47 (E): CB 29.886 29.886 29.420 0.466 RESID 47 (E): H 7.736 7.736 7.607 0.129 RESID 48 (L): N 120.120 120.120 119.803 0.317 RESID 48 (L): HA 4.079 4.079 4.013 0.065 RESID 48 (L): CA 57.955 57.955 57.817 0.138 RESID 48 (L): CB 42.516 42.516 41.686 0.830 RESID 48 (L): H 8.169 8.169 7.847 0.322 RESID 49 (Q): N 118.390 118.390 119.275 -0.885 RESID 49 (Q): HA 3.849 3.849 3.924 -0.075 RESID 49 (Q): CA 58.676 58.676 59.153 -0.477 RESID 49 (Q): CB 28.341 28.341 28.139 0.202 RESID 49 (Q): H 8.235 8.235 8.255 -0.020 RESID 50 (D): N 120.090 120.090 120.193 -0.103 RESID 50 (D): HA 4.439 4.439 4.381 0.058 RESID 50 (D): CA 57.643 57.643 56.895 0.748 RESID 50 (D): CB 40.366 40.366 40.667 -0.301 RESID 50 (D): H 8.164 8.164 7.736 0.428 RESID 51 (M): N 119.330 119.330 118.655 0.675 RESID 51 (M): HA 4.021 4.021 4.049 -0.028 RESID 51 (M): CA 59.332 59.332 59.583 -0.251 RESID 51 (M): CB 33.713 33.713 33.039 0.674 RESID 51 (M): H 7.909 7.909 7.491 0.418 RESID 52 (I): N 118.080 118.080 116.610 1.470 RESID 52 (I): HA 3.581 3.581 3.728 -0.147 RESID 52 (I): CA 64.476 64.476 64.265 0.211 RESID 52 (I): CB 37.177 37.177 37.596 -0.419 RESID 52 (I): H 7.767 7.767 7.898 -0.131 RESID 53 (N): N 117.980 117.980 119.179 -1.199 RESID 53 (N): HA 4.417 4.417 4.451 -0.034 RESID 53 (N): CA 55.988 55.988 56.124 -0.136 RESID 53 (N): CB 38.211 38.211 38.066 0.145 RESID 53 (N): H 8.669 8.669 8.594 0.075 RESID 54 (E): N 116.350 116.350 117.939 -1.589 RESID 54 (E): HA 4.066 4.066 4.157 -0.091 RESID 54 (E): CA 58.930 58.930 58.563 0.367 RESID 54 (E): CB 30.404 30.404 29.792 0.612 RESID 54 (E): H 7.566 7.566 7.900 -0.334 RESID 55 (V): N 110.520 110.520 115.993 -5.473 RESID 55 (V): HA 4.366 4.366 4.192 0.174 RESID 55 (V): CA 61.089 61.089 60.864 0.225 RESID 55 (V): CB 33.088 33.088 33.459 -0.371 RESID 55 (V): H 7.242 7.242 7.497 -0.255 RESID 56 (D): N 121.390 121.390 121.073 0.317 RESID 56 (D): HA 4.582 4.582 4.717 -0.135 RESID 56 (D): CA 53.916 53.916 53.134 0.782 RESID 56 (D): CB 40.588 40.588 40.563 0.025 RESID 56 (D): H 7.749 7.749 7.501 0.248 RESID 57 (A): N 131.640 131.640 129.919 1.721 RESID 57 (A): HA 4.247 4.247 4.227 0.020 RESID 57 (A): CA 54.341 54.341 53.459 0.882 RESID 57 (A): CB 19.800 19.800 19.932 -0.132 RESID 57 (A): H 8.323 8.323 8.155 0.168 RESID 58 (D): N 114.000 114.000 116.321 -2.321 RESID 58 (D): HA 4.682 4.682 4.615 0.067 RESID 58 (D): CA 52.705 52.705 53.211 -0.506 RESID 58 (D): CB 39.931 39.931 40.570 -0.639 RESID 58 (D): H 8.240 8.240 7.977 0.263 RESID 59 (G): N 108.660 108.660 108.452 0.208 RESID 59 (G): CA 47.306 47.306 46.070 1.236 RESID 59 (G): H 7.635 7.635 8.492 -0.857 RESID 60 (N): N 118.730 118.730 119.554 -0.824 RESID 60 (N): HA 4.658 4.658 4.714 -0.056 RESID 60 (N): CA 52.805 52.805 52.000 0.805 RESID 60 (N): CB 37.716 37.716 38.636 -0.920 RESID 60 (N): H 8.184 8.184 9.020 -0.836 RESID 61 (G): N 113.430 113.430 109.537 3.893 RESID 61 (G): CA 45.753 45.753 46.163 -0.410 RESID 61 (G): H 10.605 10.605 9.074 1.531 RESID 62 (T): N 108.750 108.750 109.763 -1.013 RESID 62 (T): HA 4.874 4.874 4.904 -0.030 RESID 62 (T): CA 59.541 59.541 59.738 -0.197 RESID 62 (T): CB 72.168 72.168 72.321 -0.153 RESID 62 (T): H 7.699 7.699 8.329 -0.630 RESID 63 (I): N 123.510 123.510 123.328 0.182 RESID 63 (I): HA 5.160 5.160 4.659 0.501 RESID 63 (I): CA 59.959 59.959 60.491 -0.532 RESID 63 (I): CB 39.836 39.836 39.471 0.365 RESID 63 (I): H 8.823 8.823 8.123 0.700 RESID 64 (D): N 128.370 128.370 128.147 0.223 RESID 64 (D): HA 5.463 5.463 5.108 0.355 RESID 64 (D): CA 52.257 52.257 53.148 -0.891 RESID 64 (D): CB 42.416 42.416 42.205 0.211 RESID 64 (D): H 8.946 8.946 8.384 0.562 RESID 65 (F): N 118.870 118.870 124.100 -5.230 RESID 65 (F): HA 4.028 4.028 3.744 0.284 RESID 65 (F): CA 63.404 63.404 62.541 0.862 RESID 65 (F): CB 36.123 36.123 36.669 -0.546 RESID 65 (F): H 9.000 9.000 8.622 0.378 RESID 66 (P): HA 3.918 3.918 3.560 0.358 RESID 66 (P): CA 66.799 66.799 65.797 1.002 RESID 66 (P): CB 30.789 30.789 30.710 0.079 RESID 67 (E): N 117.930 117.930 119.106 -1.176 RESID 67 (E): HA 4.088 4.088 3.969 0.119 RESID 67 (E): CA 58.965 58.965 59.298 -0.333 RESID 67 (E): CB 29.677 29.677 29.188 0.489 RESID 67 (E): H 8.185 8.185 7.666 0.519 RESID 68 (F): N 123.830 123.830 121.457 2.373 RESID 68 (F): HA 3.957 3.957 4.208 -0.251 RESID 68 (F): CA 61.439 61.439 60.718 0.721 RESID 68 (F): CB 40.429 40.429 39.181 1.248 RESID 68 (F): H 8.794 8.794 8.207 0.587 RESID 69 (L): N 119.410 119.410 119.493 -0.083 RESID 69 (L): HA 3.394 3.394 3.505 -0.111 RESID 69 (L): CA 58.042 58.042 58.077 -0.035 RESID 69 (L): CB 41.246 41.246 41.128 0.118 RESID 69 (L): H 8.662 8.662 8.228 0.434 RESID 70 (T): N 115.700 115.700 115.377 0.323 RESID 70 (T): HA 3.783 3.783 3.783 0.000 RESID 70 (T): CA 66.623 66.623 67.196 -0.573 RESID 70 (T): CB 68.592 68.592 68.430 0.162 RESID 70 (T): H 7.744 7.744 7.654 0.090 RESID 71 (M): N 121.350 121.350 121.659 -0.309 RESID 71 (M): HA 3.889 3.889 3.846 0.043 RESID 71 (M): CA 58.859 58.859 59.411 -0.552 RESID 71 (M): CB 32.676 32.676 32.534 0.142 RESID 71 (M): H 7.622 7.622 7.344 0.278 RESID 72 (M): N 117.390 117.390 116.110 1.280 RESID 72 (M): HA 3.973 3.973 3.964 0.009 RESID 72 (M): CA 56.030 56.030 57.285 -1.256 RESID 72 (M): CB 30.934 30.934 31.240 -0.306 RESID 72 (M): H 8.066 8.066 7.649 0.417 RESID 73 (A): N 121.670 121.670 121.394 0.276 RESID 73 (A): HA 4.103 4.103 4.180 -0.077 RESID 73 (A): CA 54.517 54.517 53.796 0.721 RESID 73 (A): CB 18.381 18.381 18.560 -0.179 RESID 73 (A): H 8.276 8.276 7.812 0.464 RESID 74 (R): N 117.220 117.220 118.920 -1.700 RESID 74 (R): HA 4.113 4.113 3.900 0.213 RESID 74 (R): CA 58.327 58.327 59.023 -0.696 RESID 74 (R): CB 30.378 30.378 29.767 0.611 RESID 74 (R): H 7.539 7.539 8.196 -0.657 RESID 75 (K): N 119.120 119.120 119.835 -0.715 RESID 75 (K): HA 4.261 4.261 4.009 0.252 RESID 75 (K): CA 56.990 56.990 59.193 -2.203 RESID 75 (K): CB 32.412 32.412 32.013 0.399 RESID 75 (K): H 7.833 7.833 7.347 0.486 RESID 76 (M): N 118.860 118.860 118.840 0.020 RESID 76 (M): HA 4.370 4.370 4.262 0.108 RESID 76 (M): CA 56.700 56.700 57.864 -1.164 RESID 76 (M): CB 32.981 32.981 32.397 0.584 RESID 76 (M): H 8.000 8.000 8.228 -0.228 RESID 77 (K): N 120.200 120.200 116.685 3.515 RESID 77 (K): HA 4.352 4.352 4.279 0.073 RESID 77 (K): CA 56.709 56.709 55.906 0.803 RESID 77 (K): CB 33.138 33.138 32.340 0.798 RESID 77 (K): H 7.866 7.866 7.624 0.242 RESID 78 (D): N 121.430 121.430 118.016 3.414 RESID 78 (D): HA 4.691 4.691 4.353 0.338 RESID 78 (D): CA 54.771 54.771 55.529 -0.757 RESID 78 (D): CB 41.222 41.222 39.060 2.162 RESID 78 (D): H 8.250 8.250 7.899 0.351 RESID 79 (T): N 114.390 114.390 111.080 3.310 RESID 79 (T): HA 4.337 4.337 4.243 0.094 RESID 79 (T): CA 62.349 62.349 64.680 -2.331 RESID 79 (T): CB 69.875 69.875 69.368 0.507 RESID 79 (T): H 8.093 8.093 7.554 0.539 RESID 80 (D): N 123.460 123.460 121.751 1.709 RESID 80 (D): HA 4.721 4.721 4.701 0.020 RESID 80 (D): CA 54.655 54.655 55.795 -1.140 RESID 80 (D): CB 41.416 41.416 40.202 1.214 RESID 80 (D): H 8.455 8.455 8.724 -0.269 RESID 81 (S): N 117.440 117.440 115.411 2.029 RESID 81 (S): HA 4.455 4.455 4.257 0.198 RESID 81 (S): CA 59.571 59.571 62.453 -2.882 RESID 81 (S): CB 63.825 63.825 62.831 0.994 RESID 81 (S): H 8.505 8.505 8.554 -0.049 RESID 82 (E): N 122.380 122.380 121.089 1.291 RESID 82 (E): HA 4.185 4.185 4.017 0.168 RESID 82 (E): CA 58.800 58.800 59.361 -0.561 RESID 82 (E): CB 29.660 29.660 29.351 0.309 RESID 82 (E): H 8.508 8.508 8.209 0.299 RESID 83 (E): N 119.670 119.670 118.906 0.764 RESID 83 (E): HA 4.085 4.085 4.101 -0.016 RESID 83 (E): CA 59.576 59.576 59.146 0.430 RESID 83 (E): CB 29.410 29.410 29.703 -0.293 RESID 83 (E): H 8.297 8.297 7.949 0.348 RESID 84 (E): N 118.700 118.700 119.504 -0.804 RESID 84 (E): HA 4.135 4.135 4.173 -0.038 RESID 84 (E): CA 59.523 59.523 59.063 0.459 RESID 84 (E): CB 29.607 29.607 29.489 0.118 RESID 84 (E): H 8.218 8.218 8.268 -0.050 RESID 85 (I): N 121.500 121.500 121.309 0.191 RESID 85 (I): HA 3.981 3.981 3.850 0.131 RESID 85 (I): CA 64.941 64.941 65.318 -0.377 RESID 85 (I): CB 37.484 37.484 37.891 -0.407 RESID 85 (I): H 7.980 7.980 7.921 0.059 RESID 86 (R): N 121.710 121.710 118.590 3.120 RESID 86 (R): HA 4.186 4.186 4.259 -0.073 RESID 86 (R): CA 60.202 60.202 59.647 0.555 RESID 86 (R): CB 30.026 30.026 30.093 -0.067 RESID 86 (R): H 8.471 8.471 7.554 0.917 RESID 87 (E): N 118.710 118.710 119.808 -1.098 RESID 87 (E): HA 4.179 4.179 4.180 -0.001 RESID 87 (E): CA 58.995 58.995 58.838 0.157 RESID 87 (E): CB 29.201 29.201 29.310 -0.109 RESID 87 (E): H 8.211 8.211 7.658 0.553 RESID 88 (A): N 121.910 121.910 121.704 0.206 RESID 88 (A): HA 4.180 4.180 4.239 -0.059 RESID 88 (A): CA 55.275 55.275 55.288 -0.013 RESID 88 (A): CB 17.936 17.936 18.335 -0.399 RESID 88 (A): H 8.037 8.037 8.155 -0.118 RESID 89 (F): N 118.790 118.790 119.460 -0.670 RESID 89 (F): HA 3.188 3.188 3.819 -0.631 RESID 89 (F): CA 62.283 62.283 61.421 0.862 RESID 89 (F): CB 39.238 39.238 39.050 0.188 RESID 89 (F): H 8.623 8.623 7.926 0.697 RESID 90 (R): N 115.890 115.890 119.554 -3.664 RESID 90 (R): HA 3.906 3.906 4.137 -0.231 RESID 90 (R): CA 58.950 58.950 59.696 -0.746 RESID 90 (R): CB 30.414 30.414 30.129 0.285 RESID 90 (R): H 7.775 7.775 7.829 -0.054 RESID 91 (V): N 118.320 118.320 117.082 1.238 RESID 91 (V): HA 3.515 3.515 3.792 -0.277 RESID 91 (V): CA 65.726 65.726 64.831 0.895 RESID 91 (V): CB 31.579 31.579 31.519 0.060 RESID 91 (V): H 7.538 7.538 7.358 0.180 RESID 92 (F): N 115.750 115.750 116.753 -1.003 RESID 92 (F): HA 4.247 4.247 4.168 0.079 RESID 92 (F): CA 60.241 60.241 60.798 -0.557 RESID 92 (F): CB 40.951 40.951 39.253 1.698 RESID 92 (F): H 7.381 7.381 8.122 -0.741 RESID 93 (D): N 116.590 116.590 118.010 -1.420 RESID 93 (D): HA 4.590 4.590 4.776 -0.186 RESID 93 (D): CA 52.466 52.466 52.541 -0.075 RESID 93 (D): CB 38.478 38.478 39.383 -0.905 RESID 93 (D): H 7.900 7.900 8.027 -0.127 RESID 94 (K): N 126.160 126.160 125.166 0.994 RESID 94 (K): HA 3.945 3.945 4.023 -0.078 RESID 94 (K): CA 59.072 59.072 58.353 0.719 RESID 94 (K): CB 32.589 32.589 32.604 -0.015 RESID 94 (K): H 7.790 7.790 7.953 -0.163 RESID 95 (D): N 114.060 114.060 116.367 -2.307 RESID 95 (D): HA 4.579 4.579 4.508 0.071 RESID 95 (D): CA 53.120 53.120 55.945 -2.825 RESID 95 (D): CB 40.043 40.043 41.253 -1.210 RESID 95 (D): H 8.237 8.237 9.310 -1.073 RESID 96 (G): N 109.410 109.410 107.132 2.278 RESID 96 (G): CA 47.263 47.263 46.302 0.961 RESID 96 (G): H 7.839 7.839 8.453 -0.614 RESID 97 (N): N 119.630 119.630 120.271 -0.641 RESID 97 (N): HA 4.659 4.659 4.643 0.016 RESID 97 (N): CA 52.681 52.681 52.823 -0.142 RESID 97 (N): CB 38.311 38.311 38.530 -0.219 RESID 97 (N): H 8.377 8.377 8.051 0.326 RESID 98 (G): N 112.970 112.970 107.618 5.352 RESID 98 (G): CA 45.183 45.183 45.428 -0.245 RESID 98 (G): H 10.687 10.687 8.430 2.257 RESID 99 (Y): N 116.080 116.080 118.398 -2.318 RESID 99 (Y): HA 5.065 5.065 5.157 -0.092 RESID 99 (Y): CA 56.198 56.198 56.620 -0.422 RESID 99 (Y): CB 43.110 43.110 41.658 1.452 RESID 99 (Y): H 7.671 7.671 7.945 -0.274 RESID 100 (I): N 127.320 127.320 124.332 2.988 RESID 100 (I): HA 4.780 4.780 4.591 0.189 RESID 100 (I): CA 60.731 60.731 60.590 0.141 RESID 100 (I): CB 39.050 39.050 38.936 0.114 RESID 100 (I): H 10.163 10.163 8.588 1.575 RESID 101 (S): N 123.810 123.810 123.181 0.629 RESID 101 (S): HA 4.898 4.898 4.810 0.088 RESID 101 (S): CA 55.840 55.840 56.484 -0.644 RESID 101 (S): CB 66.799 66.799 65.786 1.013 RESID 101 (S): H 8.970 8.970 8.000 0.970 RESID 102 (A): N 123.130 123.130 124.126 -0.996 RESID 102 (A): HA 3.927 3.927 4.137 -0.210 RESID 102 (A): CA 56.023 56.023 55.118 0.905 RESID 102 (A): CB 18.139 18.139 18.340 -0.201 RESID 102 (A): H 9.269 9.269 8.852 0.417 RESID 103 (A): N 118.460 118.460 120.509 -2.049 RESID 103 (A): HA 4.058 4.058 4.135 -0.077 RESID 103 (A): CA 55.250 55.250 54.656 0.594 RESID 103 (A): CB 18.492 18.492 18.062 0.430 RESID 103 (A): H 8.294 8.294 8.285 0.009 RESID 104 (E): N 120.070 120.070 119.728 0.342 RESID 104 (E): HA 4.073 4.073 4.051 0.022 RESID 104 (E): CA 59.567 59.567 58.948 0.619 RESID 104 (E): CB 29.262 29.262 29.675 -0.413 RESID 104 (E): H 7.939 7.939 7.611 0.328 RESID 105 (L): N 120.990 120.990 120.291 0.699 RESID 105 (L): HA 4.133 4.133 4.098 0.035 RESID 105 (L): CA 58.618 58.618 57.765 0.853 RESID 105 (L): CB 42.210 42.210 42.015 0.195 RESID 105 (L): H 8.534 8.534 7.608 0.926 RESID 106 (R): N 117.580 117.580 117.514 0.066 RESID 106 (R): HA 3.832 3.832 4.049 -0.217 RESID 106 (R): CA 60.041 60.041 59.414 0.627 RESID 106 (R): CB 30.648 30.648 29.788 0.860 RESID 106 (R): H 8.667 8.667 7.546 1.121 RESID 107 (H): N 118.880 118.880 119.712 -0.832 RESID 107 (H): HA 4.338 4.338 4.295 0.043 RESID 107 (H): CA 59.771 59.771 59.503 0.268 RESID 107 (H): CB 30.491 30.491 29.184 1.307 RESID 107 (H): H 8.071 8.071 7.686 0.385 RESID 108 (V): N 119.170 119.170 118.490 0.680 RESID 108 (V): HA 3.556 3.556 3.235 0.321 RESID 108 (V): CA 66.580 66.580 66.226 0.354 RESID 108 (V): CB 31.920 31.920 31.139 0.781 RESID 108 (V): H 8.107 8.107 7.366 0.741 RESID 109 (M): N 116.290 116.290 118.121 -1.831 RESID 109 (M): HA 4.326 4.326 4.042 0.284 RESID 109 (M): CA 57.824 57.824 59.521 -1.697 RESID 109 (M): CB 31.052 31.052 32.431 -1.379 RESID 109 (M): H 8.280 8.280 7.523 0.757 RESID 110 (T): N 115.190 115.190 116.950 -1.760 RESID 110 (T): HA 4.166 4.166 4.205 -0.039 RESID 110 (T): CA 66.182 66.182 66.909 -0.727 RESID 110 (T): CB 68.951 68.951 68.667 0.284 RESID 110 (T): H 8.244 8.244 8.145 0.099 RESID 111 (N): N 122.310 122.310 119.819 2.491 RESID 111 (N): HA 4.502 4.502 4.520 -0.018 RESID 111 (N): CA 55.931 55.931 55.573 0.358 RESID 111 (N): CB 38.585 38.585 38.153 0.432 RESID 111 (N): H 7.904 7.904 7.839 0.065 RESID 112 (L): N 118.850 118.850 118.206 0.644 RESID 112 (L): HA 4.354 4.354 4.550 -0.196 RESID 112 (L): CA 55.274 55.274 54.410 0.864 RESID 112 (L): CB 42.218 42.218 41.644 0.574 RESID 112 (L): H 7.873 7.873 7.249 0.624 RESID 113 (G): N 106.700 106.700 107.710 -1.010 RESID 113 (G): CA 45.596 45.596 45.419 0.177 RESID 113 (G): H 7.844 7.844 7.870 -0.026 RESID 114 (E): N 120.140 120.140 120.967 -0.827 RESID 114 (E): HA 4.459 4.459 4.657 -0.198 RESID 114 (E): CA 55.046 55.046 54.880 0.166 RESID 114 (E): CB 30.469 30.469 32.386 -1.917 RESID 114 (E): H 7.946 7.946 8.020 -0.074 RESID 115 (K): N 124.130 124.130 122.713 1.417 RESID 115 (K): HA 4.394 4.394 4.536 -0.142 RESID 115 (K): CA 55.794 55.794 56.488 -0.694 RESID 115 (K): CB 32.191 32.191 33.833 -1.642 RESID 115 (K): H 8.646 8.646 8.441 0.205 RESID 116 (L): N 124.840 124.840 125.126 -0.286 RESID 116 (L): HA 4.793 4.793 4.893 -0.100 RESID 116 (L): CA 54.127 54.127 52.853 1.274 RESID 116 (L): CB 44.934 44.934 43.874 1.060 RESID 116 (L): H 8.097 8.097 8.230 -0.133 RESID 117 (T): N 114.690 114.690 110.853 3.837 RESID 117 (T): HA 4.492 4.492 4.492 0.000 RESID 117 (T): CA 60.751 60.751 60.875 -0.124 RESID 117 (T): CB 71.303 71.303 70.599 0.704 RESID 117 (T): H 9.252 9.252 7.937 1.315 RESID 118 (D): N 121.130 121.130 122.833 -1.703 RESID 118 (D): HA 4.232 4.232 4.310 -0.078 RESID 118 (D): CA 58.080 58.080 57.917 0.163 RESID 118 (D): CB 39.870 39.870 40.669 -0.799 RESID 118 (D): H 8.936 8.936 8.833 0.103 RESID 119 (E): N 119.110 119.110 120.009 -0.899 RESID 119 (E): HA 4.117 4.117 3.974 0.143 RESID 119 (E): CA 60.043 60.043 59.486 0.557 RESID 119 (E): CB 29.135 29.135 29.523 -0.388 RESID 119 (E): H 8.715 8.715 8.657 0.058 RESID 120 (E): N 120.680 120.680 119.041 1.639 RESID 120 (E): HA 4.062 4.062 4.086 -0.024 RESID 120 (E): CA 59.138 59.138 59.234 -0.097 RESID 120 (E): CB 30.420 30.420 29.482 0.938 RESID 120 (E): H 7.809 7.809 7.589 0.220 RESID 121 (V): N 120.660 120.660 119.776 0.884 RESID 121 (V): HA 3.637 3.637 3.813 -0.176 RESID 121 (V): CA 67.003 67.003 65.431 1.571 RESID 121 (V): CB 31.463 31.463 31.206 0.258 RESID 121 (V): H 8.079 8.079 7.995 0.084 RESID 122 (D): N 119.590 119.590 120.326 -0.736 RESID 122 (D): HA 4.349 4.349 4.332 0.017 RESID 122 (D): CA 57.718 57.718 57.736 -0.018 RESID 122 (D): CB 40.593 40.593 40.758 -0.165 RESID 122 (D): H 8.124 8.124 8.627 -0.503 RESID 123 (E): N 119.760 119.760 119.314 0.446 RESID 123 (E): HA 4.051 4.051 4.054 -0.003 RESID 123 (E): CA 59.144 59.144 59.112 0.032 RESID 123 (E): CB 29.161 29.161 29.370 -0.209 RESID 123 (E): H 8.034 8.034 8.259 -0.225 RESID 124 (M): N 119.580 119.580 119.236 0.344 RESID 124 (M): HA 4.024 4.024 4.129 -0.105 RESID 124 (M): CA 59.353 59.353 59.707 -0.354 RESID 124 (M): CB 33.497 33.497 32.795 0.702 RESID 124 (M): H 7.871 7.871 7.727 0.144 RESID 125 (I): N 118.210 118.210 119.062 -0.852 RESID 125 (I): HA 3.524 3.524 3.684 -0.160 RESID 125 (I): CA 63.855 63.855 64.815 -0.960 RESID 125 (I): CB 36.457 36.457 37.181 -0.723 RESID 125 (I): H 7.953 7.953 7.947 0.006 RESID 126 (R): N 118.420 118.420 120.357 -1.937 RESID 126 (R): HA 4.038 4.038 3.942 0.096 RESID 126 (R): CA 59.809 59.809 59.456 0.353 RESID 126 (R): CB 30.311 30.311 30.395 -0.083 RESID 126 (R): H 8.228 8.228 8.145 0.083 RESID 127 (E): N 115.830 115.830 117.192 -1.362 RESID 127 (E): HA 4.026 4.026 4.175 -0.149 RESID 127 (E): CA 58.489 58.489 58.509 -0.020 RESID 127 (E): CB 29.435 29.435 30.023 -0.588 RESID 127 (E): H 7.950 7.950 8.109 -0.159 RESID 128 (A): N 119.010 119.010 119.618 -0.608 RESID 128 (A): HA 4.444 4.444 4.202 0.242 RESID 128 (A): CA 52.125 52.125 52.667 -0.542 RESID 128 (A): CB 21.322 21.322 19.547 1.775 RESID 128 (A): H 7.386 7.386 7.537 -0.151 RESID 129 (D): N 117.790 117.790 118.654 -0.864 RESID 129 (D): HA 4.516 4.516 4.511 0.005 RESID 129 (D): CA 54.190 54.190 54.514 -0.324 RESID 129 (D): CB 40.587 40.587 39.909 0.678 RESID 129 (D): H 7.913 7.913 7.775 0.138 RESID 130 (I): N 127.770 127.770 125.322 2.448 RESID 130 (I): HA 3.938 3.938 4.049 -0.111 RESID 130 (I): CA 63.431 63.431 62.778 0.653 RESID 130 (I): CB 38.748 38.748 38.558 0.190 RESID 130 (I): H 8.332 8.332 8.604 -0.272 RESID 131 (D): N 116.680 116.680 119.488 -2.808 RESID 131 (D): HA 4.493 4.493 4.498 -0.005 RESID 131 (D): CA 53.734 53.734 54.660 -0.925 RESID 131 (D): CB 40.062 40.062 41.302 -1.240 RESID 131 (D): H 8.371 8.371 9.176 -0.805 RESID 132 (G): N 108.680 108.680 108.931 -0.251 RESID 132 (G): CA 47.587 47.587 45.354 2.233 RESID 132 (G): H 7.636 7.636 8.242 -0.606 RESID 133 (D): N 120.930 120.930 120.733 0.197 RESID 133 (D): HA 4.530 4.530 4.553 -0.023 RESID 133 (D): CA 53.845 53.845 53.469 0.376 RESID 133 (D): CB 40.322 40.322 40.712 -0.390 RESID 133 (D): H 8.378 8.378 8.638 -0.260 RESID 134 (G): N 112.990 112.990 108.143 4.847 RESID 134 (G): CA 45.855 45.855 45.416 0.438 RESID 134 (G): H 10.401 10.401 7.937 2.464 RESID 135 (Q): N 115.490 115.490 117.827 -2.337 RESID 135 (Q): HA 4.887 4.887 4.710 0.177 RESID 135 (Q): CA 53.289 53.289 54.133 -0.844 RESID 135 (Q): CB 32.515 32.515 32.720 -0.205 RESID 135 (Q): H 8.007 8.007 8.433 -0.426 RESID 136 (V): N 125.480 125.480 122.749 2.731 RESID 136 (V): HA 5.213 5.213 4.613 0.600 RESID 136 (V): CA 61.784 61.784 62.240 -0.457 RESID 136 (V): CB 33.839 33.839 32.285 1.554 RESID 136 (V): H 9.167 9.167 8.092 1.075 RESID 137 (N): N 129.140 129.140 125.026 4.114 RESID 137 (N): HA 5.288 5.288 5.234 0.054 RESID 137 (N): CA 51.176 51.176 50.687 0.489 RESID 137 (N): CB 38.446 38.446 40.317 -1.871 RESID 137 (N): H 9.576 9.576 8.080 1.496 RESID 138 (Y): N 118.600 118.600 121.081 -2.481 RESID 138 (Y): HA 3.456 3.456 4.099 -0.643 RESID 138 (Y): CA 62.842 62.842 63.383 -0.541 RESID 138 (Y): CB 37.805 37.805 37.928 -0.123 RESID 138 (Y): H 8.464 8.464 8.897 -0.433 RESID 139 (E): N 118.470 118.470 119.670 -1.200 RESID 139 (E): HA 3.686 3.686 3.928 -0.242 RESID 139 (E): CA 60.456 60.456 60.318 0.138 RESID 139 (E): CB 29.008 29.008 29.047 -0.039 RESID 139 (E): H 8.152 8.152 8.891 -0.739 RESID 140 (E): N 119.970 119.970 119.552 0.418 RESID 140 (E): HA 4.025 4.025 4.130 -0.105 RESID 140 (E): CA 58.655 58.655 59.118 -0.463 RESID 140 (E): CB 29.868 29.868 29.581 0.287 RESID 140 (E): H 8.815 8.815 8.212 0.603 RESID 141 (F): N 124.860 124.860 121.438 3.422 RESID 141 (F): HA 4.000 4.000 4.241 -0.241 RESID 141 (F): CA 61.733 61.733 61.184 0.549 RESID 141 (F): CB 40.089 40.089 39.534 0.555 RESID 141 (F): H 8.927 8.927 8.690 0.237 RESID 142 (V): N 119.400 119.400 118.824 0.576 RESID 142 (V): HA 3.152 3.152 3.476 -0.324 RESID 142 (V): CA 67.139 67.139 66.847 0.292 RESID 142 (V): CB 31.622 31.622 31.400 0.222 RESID 142 (V): H 8.635 8.635 8.921 -0.286 RESID 143 (Q): N 118.420 118.420 118.177 0.243 RESID 143 (Q): HA 3.902 3.902 4.039 -0.137 RESID 143 (Q): CA 58.894 58.894 58.516 0.378 RESID 143 (Q): CB 28.186 28.186 28.135 0.051 RESID 143 (Q): H 7.516 7.516 7.666 -0.150 RESID 144 (M): N 119.410 119.410 118.704 0.706 RESID 144 (M): HA 4.113 4.113 4.229 -0.116 RESID 144 (M): CA 58.360 58.360 57.207 1.153 RESID 144 (M): CB 33.188 33.188 32.188 1.000 RESID 144 (M): H 7.867 7.867 7.578 0.289 RESID 145 (M): N 114.770 114.770 113.481 1.289 RESID 145 (M): HA 4.263 4.263 4.441 -0.178 RESID 145 (M): CA 55.607 55.607 55.725 -0.118 RESID 145 (M): CB 32.224 32.224 32.721 -0.497 RESID 145 (M): H 7.796 7.796 7.279 0.517 RESID 146 (T): N 111.500 111.500 114.891 -3.391 RESID 146 (T): HA 4.325 4.325 4.443 -0.118 RESID 146 (T): CA 62.420 62.420 61.330 1.090 RESID 146 (T): CB 70.327 70.327 69.242 1.085 RESID 146 (T): H 7.591 7.591 7.253 0.338 RESID 147 (A): N 127.110 127.110 124.301 2.809 RESID 147 (A): HA 4.319 4.319 4.621 -0.302 RESID 147 (A): CA 52.991 52.991 51.483 1.508 RESID 147 (A): CB 19.162 19.162 20.250 -1.088 RESID 147 (A): H 7.827 7.827 8.121 -0.294 N HA C CA CB H RESID 3 (Q): 1.565 0.510 ----- -1.053 1.452 0.514 RESID 4 (L): 1.653 0.287 ----- -0.790 1.072 0.071 RESID 5 (T): 0.797 -0.007 ----- 0.626 -0.021 0.816 RESID 6 (E): -2.106 0.022 ----- 0.605 -0.139 0.057 RESID 7 (E): 2.707 0.127 ----- 1.165 0.437 0.085 RESID 8 (Q): 0.969 0.014 ----- 0.158 1.051 0.195 RESID 9 (I): 0.493 0.042 ----- 2.101 0.170 1.057 RESID 10 (A): -0.274 0.277 ----- 0.184 0.037 0.583 RESID 11 (E): 0.832 0.094 ----- 0.356 -0.197 0.321 RESID 12 (F): 2.923 0.255 ----- 2.053 -0.587 1.297 RESID 13 (K): 1.807 0.061 ----- -0.208 -0.154 0.988 RESID 14 (E): 1.305 0.064 ----- 0.137 -0.168 0.197 RESID 15 (A): 0.837 0.140 ----- 0.391 -0.437 0.424 RESID 16 (F): -0.381 -0.666 ----- 1.507 0.498 0.365 RESID 17 (S): -0.714 0.132 ----- 0.577 0.566 0.060 RESID 18 (L): 0.126 0.003 ----- -0.034 -0.461 0.144 RESID 19 (F): -0.348 0.079 ----- -0.654 2.560 -0.158 RESID 20 (D): -1.172 0.006 ----- -0.342 -0.147 0.382 RESID 21 (K): -0.039 0.029 ----- -0.247 0.183 -0.170 RESID 22 (D): -3.538 0.153 ----- -2.888 -1.181 -0.847 RESID 23 (G): 1.736 ----- ----- 1.434 ----- -0.345 RESID 24 (D): -0.150 -0.044 ----- 0.939 0.271 0.484 RESID 25 (G): 3.869 ----- ----- -0.056 ----- 2.369 RESID 26 (T): 2.070 0.187 ----- 0.021 0.450 -0.377 RESID 27 (I): 3.093 0.476 ----- 0.368 0.337 1.421 RESID 28 (T): -1.175 -0.114 ----- -0.409 1.118 -0.828 RESID 29 (T): -2.143 -0.072 ----- -0.186 -0.407 0.212 RESID 30 (K): -2.044 0.151 ----- -0.218 0.755 -0.588 RESID 31 (E): 2.207 0.028 ----- 0.195 0.168 0.252 RESID 32 (L): -0.416 0.060 ----- 0.264 0.582 0.640 RESID 33 (G): -0.090 ----- ----- ----- ----- 0.527 RESID 34 (T): -0.244 -0.081 ----- 0.782 0.467 0.237 RESID 35 (V): -0.068 -0.275 ----- 1.755 0.259 0.111 RESID 36 (M): -0.532 -0.096 ----- 0.896 -0.591 -0.041 RESID 37 (R): -0.458 0.604 ----- 0.087 0.242 0.072 RESID 38 (S): 4.132 0.242 ----- 0.520 -0.107 0.326 RESID 39 (L): -0.301 0.282 ----- -0.665 -0.063 -0.101 RESID 40 (G): -0.428 ----- ----- 0.543 ----- 0.153 RESID 41 (Q): -0.863 -0.018 ----- -0.058 -1.024 0.219 RESID 42 (N): -1.682 0.151 ----- 0.042 1.538 0.192 RESID 43 (P): ----- -0.041 ----- -0.473 -0.981 ----- RESID 44 (T): 1.680 -0.107 ----- 0.463 -0.562 0.983 RESID 45 (E): -0.801 -0.076 ----- 0.376 0.050 -0.228 RESID 46 (A): -0.251 -0.051 ----- 0.121 0.138 0.033 RESID 47 (E): -0.575 -0.066 ----- 0.481 0.466 0.129 RESID 48 (L): 0.317 0.065 ----- 0.138 0.830 0.322 RESID 49 (Q): -0.885 -0.075 ----- -0.477 0.202 -0.020 RESID 50 (D): -0.103 0.058 ----- 0.748 -0.301 0.428 RESID 51 (M): 0.675 -0.028 ----- -0.251 0.674 0.418 RESID 52 (I): 1.470 -0.147 ----- 0.211 -0.419 -0.131 RESID 53 (N): -1.199 -0.034 ----- -0.136 0.145 0.075 RESID 54 (E): -1.589 -0.091 ----- 0.367 0.612 -0.334 RESID 55 (V): -5.473 0.174 ----- 0.225 -0.371 -0.255 RESID 56 (D): 0.317 -0.135 ----- 0.782 0.025 0.248 RESID 57 (A): 1.721 0.020 ----- 0.882 -0.132 0.168 RESID 58 (D): -2.321 0.067 ----- -0.506 -0.639 0.263 RESID 59 (G): 0.208 ----- ----- 1.236 ----- -0.857 RESID 60 (N): -0.824 -0.056 ----- 0.805 -0.920 -0.836 RESID 61 (G): 3.893 ----- ----- -0.410 ----- 1.531 RESID 62 (T): -1.013 -0.030 ----- -0.197 -0.153 -0.630 RESID 63 (I): 0.182 0.501 ----- -0.532 0.365 0.700 RESID 64 (D): 0.223 0.355 ----- -0.891 0.211 0.562 RESID 65 (F): -5.230 0.284 ----- 0.862 -0.546 0.378 RESID 66 (P): ----- 0.358 ----- 1.002 0.079 ----- RESID 67 (E): -1.176 0.119 ----- -0.333 0.489 0.519 RESID 68 (F): 2.373 -0.251 ----- 0.721 1.248 0.587 RESID 69 (L): -0.083 -0.111 ----- -0.035 0.118 0.434 RESID 70 (T): 0.323 0.000 ----- -0.573 0.162 0.090 RESID 71 (M): -0.309 0.043 ----- -0.552 0.142 0.278 RESID 72 (M): 1.280 0.009 ----- -1.256 -0.306 0.417 RESID 73 (A): 0.276 -0.077 ----- 0.721 -0.179 0.464 RESID 74 (R): -1.700 0.213 ----- -0.696 0.611 -0.657 RESID 75 (K): -0.715 0.252 ----- -2.203 0.399 0.486 RESID 76 (M): 0.020 0.108 ----- -1.164 0.584 -0.228 RESID 77 (K): 3.515 0.073 ----- 0.803 0.798 0.242 RESID 78 (D): 3.414 0.338 ----- -0.757 2.162 0.351 RESID 79 (T): 3.310 0.094 ----- -2.331 0.507 0.539 RESID 80 (D): 1.709 0.020 ----- -1.140 1.214 -0.269 RESID 81 (S): 2.029 0.198 ----- -2.882 0.994 -0.049 RESID 82 (E): 1.291 0.168 ----- -0.561 0.309 0.299 RESID 83 (E): 0.764 -0.016 ----- 0.430 -0.293 0.348 RESID 84 (E): -0.804 -0.038 ----- 0.459 0.118 -0.050 RESID 85 (I): 0.191 0.131 ----- -0.377 -0.407 0.059 RESID 86 (R): 3.120 -0.073 ----- 0.555 -0.067 0.917 RESID 87 (E): -1.098 -0.001 ----- 0.157 -0.109 0.553 RESID 88 (A): 0.206 -0.059 ----- -0.013 -0.399 -0.118 RESID 89 (F): -0.670 -0.631 ----- 0.862 0.188 0.697 RESID 90 (R): -3.664 -0.231 ----- -0.746 0.285 -0.054 RESID 91 (V): 1.238 -0.277 ----- 0.895 0.060 0.180 RESID 92 (F): -1.003 0.079 ----- -0.557 1.698 -0.741 RESID 93 (D): -1.420 -0.186 ----- -0.075 -0.905 -0.127 RESID 94 (K): 0.994 -0.078 ----- 0.719 -0.015 -0.163 RESID 95 (D): -2.307 0.071 ----- -2.825 -1.210 -1.073 RESID 96 (G): 2.278 ----- ----- 0.961 ----- -0.614 RESID 97 (N): -0.641 0.016 ----- -0.142 -0.219 0.326 RESID 98 (G): 5.352 ----- ----- -0.245 ----- 2.257 RESID 99 (Y): -2.318 -0.092 ----- -0.422 1.452 -0.274 RESID 100 (I): 2.988 0.189 ----- 0.141 0.114 1.575 RESID 101 (S): 0.629 0.088 ----- -0.644 1.013 0.970 RESID 102 (A): -0.996 -0.210 ----- 0.905 -0.201 0.417 RESID 103 (A): -2.049 -0.077 ----- 0.594 0.430 0.009 RESID 104 (E): 0.342 0.022 ----- 0.619 -0.413 0.328 RESID 105 (L): 0.699 0.035 ----- 0.853 0.195 0.926 RESID 106 (R): 0.066 -0.217 ----- 0.627 0.860 1.121 RESID 107 (H): -0.832 0.043 ----- 0.268 1.307 0.385 RESID 108 (V): 0.680 0.321 ----- 0.354 0.781 0.741 RESID 109 (M): -1.831 0.284 ----- -1.697 -1.379 0.757 RESID 110 (T): -1.760 -0.039 ----- -0.727 0.284 0.099 RESID 111 (N): 2.491 -0.018 ----- 0.358 0.432 0.065 RESID 112 (L): 0.644 -0.196 ----- 0.864 0.574 0.624 RESID 113 (G): -1.010 ----- ----- 0.177 ----- -0.026 RESID 114 (E): -0.827 -0.198 ----- 0.166 -1.917 -0.074 RESID 115 (K): 1.417 -0.142 ----- -0.694 -1.642 0.205 RESID 116 (L): -0.286 -0.100 ----- 1.274 1.060 -0.133 RESID 117 (T): 3.837 0.000 ----- -0.124 0.704 1.315 RESID 118 (D): -1.703 -0.078 ----- 0.163 -0.799 0.103 RESID 119 (E): -0.899 0.143 ----- 0.557 -0.388 0.058 RESID 120 (E): 1.639 -0.024 ----- -0.097 0.938 0.220 RESID 121 (V): 0.884 -0.176 ----- 1.571 0.258 0.084 RESID 122 (D): -0.736 0.017 ----- -0.018 -0.165 -0.503 RESID 123 (E): 0.446 -0.003 ----- 0.032 -0.209 -0.225 RESID 124 (M): 0.344 -0.105 ----- -0.354 0.702 0.144 RESID 125 (I): -0.852 -0.160 ----- -0.960 -0.723 0.006 RESID 126 (R): -1.937 0.096 ----- 0.353 -0.083 0.083 RESID 127 (E): -1.362 -0.149 ----- -0.020 -0.588 -0.159 RESID 128 (A): -0.608 0.242 ----- -0.542 1.775 -0.151 RESID 129 (D): -0.864 0.005 ----- -0.324 0.678 0.138 RESID 130 (I): 2.448 -0.111 ----- 0.653 0.190 -0.272 RESID 131 (D): -2.808 -0.005 ----- -0.925 -1.240 -0.805 RESID 132 (G): -0.251 ----- ----- 2.233 ----- -0.606 RESID 133 (D): 0.197 -0.023 ----- 0.376 -0.390 -0.260 RESID 134 (G): 4.847 ----- ----- 0.438 ----- 2.464 RESID 135 (Q): -2.337 0.177 ----- -0.844 -0.205 -0.426 RESID 136 (V): 2.731 0.600 ----- -0.457 1.554 1.075 RESID 137 (N): 4.114 0.054 ----- 0.489 -1.871 1.496 RESID 138 (Y): -2.481 -0.643 ----- -0.541 -0.123 -0.433 RESID 139 (E): -1.200 -0.242 ----- 0.138 -0.039 -0.739 RESID 140 (E): 0.418 -0.105 ----- -0.463 0.287 0.603 RESID 141 (F): 3.422 -0.241 ----- 0.549 0.555 0.237 RESID 142 (V): 0.576 -0.324 ----- 0.292 0.222 -0.286 RESID 143 (Q): 0.243 -0.137 ----- 0.378 0.051 -0.150 RESID 144 (M): 0.706 -0.116 ----- 1.153 1.000 0.289 RESID 145 (M): 1.289 -0.178 ----- -0.118 -0.497 0.517 RESID 146 (T): -3.391 -0.118 ----- 1.090 1.085 0.338 RESID 147 (A): 2.809 -0.302 ----- 1.508 -1.088 -0.294 DATA CS_STAT_INFO N RMS: 1.899 ppm Count: 143 Average Difference: -0.210 +/- 1.894 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 157 Average Difference: -0.047 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.877 ppm Count: 145 Average Difference: -0.091 +/- 0.875 ppm DATA CS_STAT_INFO CB RMS: 0.775 ppm Count: 135 Average Difference: -0.158 +/- 0.761 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 143 Average Difference: -0.222 +/- 0.599 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.654 4.654 4.641 0.013 RESID 2 (D): CA 54.799 54.799 54.856 -0.057 RESID 2 (D): CB 41.496 41.496 41.146 0.350 RESID 3 (Q): N 119.900 119.900 118.672 1.228 RESID 3 (Q): HA 4.399 4.399 4.586 -0.187 RESID 3 (Q): CA 55.646 55.646 55.157 0.489 RESID 3 (Q): CB 29.996 29.996 30.762 -0.766 RESID 3 (Q): H 8.385 8.385 7.734 0.651 RESID 4 (L): N 123.270 123.270 121.670 1.600 RESID 4 (L): HA 4.681 4.681 4.675 0.006 RESID 4 (L): CA 54.516 54.516 54.411 0.105 RESID 4 (L): CB 43.666 43.666 44.465 -0.799 RESID 4 (L): H 8.351 8.351 8.350 0.001 RESID 5 (T): N 113.150 113.150 113.243 -0.093 RESID 5 (T): HA 4.479 4.479 4.582 -0.103 RESID 5 (T): CA 60.553 60.553 60.801 -0.248 RESID 5 (T): CB 71.232 71.232 71.435 -0.203 RESID 5 (T): H 8.764 8.764 8.288 0.476 RESID 6 (E): N 120.490 120.490 122.233 -1.743 RESID 6 (E): HA 3.994 3.994 3.967 0.027 RESID 6 (E): CA 60.091 60.091 59.731 0.360 RESID 6 (E): CB 29.307 29.307 29.304 0.003 RESID 6 (E): H 9.066 9.066 9.018 0.048 RESID 7 (E): N 119.640 119.640 119.388 0.252 RESID 7 (E): HA 4.081 4.081 4.022 0.059 RESID 7 (E): CA 60.055 60.055 59.215 0.840 RESID 7 (E): CB 29.194 29.194 29.075 0.119 RESID 7 (E): H 8.769 8.769 8.650 0.119 RESID 8 (Q): N 120.420 120.420 117.962 2.458 RESID 8 (Q): HA 3.857 3.857 3.988 -0.131 RESID 8 (Q): CA 58.691 58.691 58.250 0.441 RESID 8 (Q): CB 29.295 29.295 28.528 0.767 RESID 8 (Q): H 7.779 7.779 7.462 0.317 RESID 9 (I): N 119.530 119.530 120.021 -0.491 RESID 9 (I): HA 3.699 3.699 3.812 -0.113 RESID 9 (I): CA 66.284 66.284 65.015 1.269 RESID 9 (I): CB 37.882 37.882 37.649 0.233 RESID 9 (I): H 8.391 8.391 7.454 0.937 RESID 10 (A): N 121.270 121.270 121.908 -0.638 RESID 10 (A): HA 4.140 4.140 3.976 0.164 RESID 10 (A): CA 55.569 55.569 55.402 0.167 RESID 10 (A): CB 17.977 17.977 17.855 0.122 RESID 10 (A): H 8.040 8.040 7.855 0.185 RESID 11 (E): N 119.830 119.830 119.458 0.372 RESID 11 (E): HA 4.159 4.159 4.002 0.157 RESID 11 (E): CA 59.438 59.438 59.264 0.174 RESID 11 (E): CB 29.098 29.098 29.500 -0.402 RESID 11 (E): H 7.841 7.841 7.855 -0.014 RESID 12 (F): N 120.250 120.250 117.284 2.966 RESID 12 (F): HA 5.033 5.033 4.756 0.277 RESID 12 (F): CA 59.113 59.113 58.281 0.832 RESID 12 (F): CB 37.727 37.727 38.572 -0.845 RESID 12 (F): H 8.641 8.641 7.550 1.091 RESID 13 (K): N 123.680 123.680 121.655 2.025 RESID 13 (K): HA 4.038 4.038 4.187 -0.149 RESID 13 (K): CA 60.228 60.228 60.633 -0.405 RESID 13 (K): CB 32.020 32.020 32.268 -0.248 RESID 13 (K): H 9.273 9.273 8.847 0.426 RESID 14 (E): N 120.480 120.480 119.118 1.362 RESID 14 (E): HA 4.150 4.150 4.093 0.057 RESID 14 (E): CA 59.283 59.283 59.474 -0.191 RESID 14 (E): CB 29.163 29.163 29.664 -0.501 RESID 14 (E): H 7.873 7.873 7.872 0.001 RESID 15 (A): N 122.590 122.590 122.111 0.479 RESID 15 (A): HA 4.285 4.285 4.200 0.085 RESID 15 (A): CA 55.370 55.370 54.846 0.524 RESID 15 (A): CB 18.190 18.190 18.712 -0.522 RESID 15 (A): H 8.045 8.045 7.614 0.431 RESID 16 (F): N 119.110 119.110 120.050 -0.940 RESID 16 (F): HA 3.314 3.314 4.053 -0.739 RESID 16 (F): CA 62.091 62.091 60.984 1.107 RESID 16 (F): CB 39.813 39.813 39.462 0.351 RESID 16 (F): H 8.804 8.804 8.895 -0.091 RESID 17 (S): N 113.200 113.200 114.216 -1.016 RESID 17 (S): HA 4.139 4.139 4.103 0.036 RESID 17 (S): CA 61.542 61.542 61.146 0.396 RESID 17 (S): CB 63.424 63.424 62.883 0.541 RESID 17 (S): H 8.083 8.083 8.148 -0.065 RESID 18 (L): N 120.840 120.840 121.085 -0.245 RESID 18 (L): HA 3.981 3.981 4.015 -0.034 RESID 18 (L): CA 57.258 57.258 57.243 0.015 RESID 18 (L): CB 41.565 41.565 41.990 -0.425 RESID 18 (L): H 7.436 7.436 7.302 0.134 RESID 19 (F): N 114.020 114.020 114.587 -0.567 RESID 19 (F): HA 4.237 4.237 4.157 0.080 RESID 19 (F): CA 59.258 59.258 60.053 -0.795 RESID 19 (F): CB 41.732 41.732 39.149 2.583 RESID 19 (F): H 7.180 7.180 7.365 -0.185 RESID 20 (D): N 117.440 117.440 118.492 -1.052 RESID 20 (D): HA 4.579 4.579 4.574 0.005 RESID 20 (D): CA 52.295 52.295 52.704 -0.409 RESID 20 (D): CB 39.167 39.167 39.261 -0.094 RESID 20 (D): H 7.844 7.844 7.508 0.336 RESID 21 (K): N 124.410 124.410 124.588 -0.178 RESID 21 (K): HA 3.990 3.990 3.965 0.025 RESID 21 (K): CA 58.379 58.379 58.728 -0.349 RESID 21 (K): CB 32.623 32.623 32.447 0.177 RESID 21 (K): H 7.728 7.728 7.888 -0.160 RESID 22 (D): N 114.060 114.060 117.581 -3.521 RESID 22 (D): HA 4.625 4.625 4.481 0.144 RESID 22 (D): CA 52.921 52.921 55.714 -2.793 RESID 22 (D): CB 39.728 39.728 40.837 -1.109 RESID 22 (D): H 8.095 8.095 9.017 -0.922 RESID 23 (G): N 109.390 109.390 107.693 1.697 RESID 23 (G): CA 47.250 47.250 46.053 1.197 RESID 23 (G): H 7.717 7.717 7.839 -0.122 RESID 24 (D): N 120.860 120.860 120.238 0.622 RESID 24 (D): HA 4.564 4.564 4.626 -0.062 RESID 24 (D): CA 53.918 53.918 52.889 1.028 RESID 24 (D): CB 40.569 40.569 40.204 0.365 RESID 24 (D): H 8.472 8.472 8.149 0.323 RESID 25 (G): N 113.090 113.090 109.055 4.035 RESID 25 (G): CA 45.542 45.542 45.719 -0.177 RESID 25 (G): H 10.619 10.619 8.467 2.152 RESID 26 (T): N 112.600 112.600 110.518 2.082 RESID 26 (T): HA 5.391 5.391 5.236 0.155 RESID 26 (T): CA 59.883 59.883 59.774 0.109 RESID 26 (T): CB 72.786 72.786 72.571 0.215 RESID 26 (T): H 8.211 8.211 8.644 -0.433 RESID 27 (I): N 126.830 126.830 123.820 3.010 RESID 27 (I): HA 4.895 4.895 4.661 0.234 RESID 27 (I): CA 60.856 60.856 60.318 0.538 RESID 27 (I): CB 39.926 39.926 39.925 0.001 RESID 27 (I): H 9.876 9.876 8.410 1.466 RESID 28 (T): N 116.500 116.500 117.183 -0.683 RESID 28 (T): HA 4.811 4.811 4.931 -0.120 RESID 28 (T): CA 59.216 59.216 59.800 -0.584 RESID 28 (T): CB 72.541 72.541 71.838 0.703 RESID 28 (T): H 8.439 8.439 9.364 -0.925 RESID 29 (T): N 112.850 112.850 115.209 -2.359 RESID 29 (T): HA 3.807 3.807 3.905 -0.098 RESID 29 (T): CA 66.516 66.516 66.612 -0.096 RESID 29 (T): CB 68.018 68.018 68.548 -0.530 RESID 29 (T): H 9.238 9.238 9.018 0.220 RESID 30 (K): N 121.130 121.130 122.394 -1.264 RESID 30 (K): HA 4.170 4.170 4.072 0.098 RESID 30 (K): CA 59.377 59.377 59.566 -0.188 RESID 30 (K): CB 32.823 32.823 31.897 0.926 RESID 30 (K): H 7.688 7.688 8.224 -0.536 RESID 31 (E): N 121.920 121.920 120.059 1.861 RESID 31 (E): HA 4.062 4.062 4.023 0.039 RESID 31 (E): CA 59.579 59.579 59.452 0.127 RESID 31 (E): CB 29.837 29.837 29.651 0.186 RESID 31 (E): H 7.783 7.783 7.530 0.253 RESID 32 (L): N 120.570 120.570 120.587 -0.017 RESID 32 (L): HA 4.145 4.145 4.078 0.067 RESID 32 (L): CA 58.321 58.321 57.997 0.324 RESID 32 (L): CB 42.697 42.697 42.107 0.590 RESID 32 (L): H 8.705 8.705 8.029 0.676 RESID 33 (G): N 105.720 105.720 105.812 -0.092 RESID 33 (G): H 8.753 8.753 8.161 0.592 RESID 34 (T): N 118.370 118.370 119.012 -0.642 RESID 34 (T): HA 3.961 3.961 3.950 0.011 RESID 34 (T): CA 67.097 67.097 67.469 -0.372 RESID 34 (T): CB 68.869 68.869 68.770 0.099 RESID 34 (T): H 8.071 8.071 7.957 0.114 RESID 35 (V): N 122.170 122.170 122.084 0.086 RESID 35 (V): HA 3.609 3.609 3.859 -0.250 RESID 35 (V): CA 66.538 66.538 64.978 1.560 RESID 35 (V): CB 31.589 31.589 31.637 -0.048 RESID 35 (V): H 7.738 7.738 7.623 0.115 RESID 36 (M): N 118.620 118.620 119.359 -0.739 RESID 36 (M): HA 4.043 4.043 4.108 -0.065 RESID 36 (M): CA 59.594 59.594 58.959 0.635 RESID 36 (M): CB 31.850 31.850 32.414 -0.564 RESID 36 (M): H 8.559 8.559 8.706 -0.147 RESID 37 (R): N 118.920 118.920 119.526 -0.606 RESID 37 (R): HA 4.798 4.798 4.202 0.596 RESID 37 (R): CA 59.518 59.518 59.668 -0.150 RESID 37 (R): CB 30.189 30.189 29.959 0.230 RESID 37 (R): H 8.638 8.638 8.695 -0.057 RESID 38 (S): N 119.000 119.000 116.087 2.913 RESID 38 (S): HA 4.420 4.420 4.202 0.218 RESID 38 (S): CA 61.682 61.682 61.078 0.604 RESID 38 (S): CB 62.890 62.890 62.709 0.180 RESID 38 (S): H 7.994 7.994 7.531 0.463 RESID 39 (L): N 120.790 120.790 121.506 -0.716 RESID 39 (L): HA 4.498 4.498 4.275 0.223 RESID 39 (L): CA 54.405 54.405 54.861 -0.456 RESID 39 (L): CB 41.979 41.979 41.811 0.168 RESID 39 (L): H 7.426 7.426 7.461 -0.035 RESID 40 (G): N 106.830 106.830 107.927 -1.097 RESID 40 (G): CA 45.713 45.713 45.189 0.524 RESID 40 (G): H 7.896 7.896 7.865 0.031 RESID 41 (Q): N 118.330 118.330 118.955 -0.625 RESID 41 (Q): HA 4.503 4.503 4.528 -0.025 RESID 41 (Q): CA 54.585 54.585 54.125 0.460 RESID 41 (Q): CB 30.591 30.591 31.959 -1.369 RESID 41 (Q): H 7.865 7.865 7.779 0.086 RESID 42 (N): N 116.490 116.490 119.308 -2.818 RESID 42 (N): HA 5.214 5.214 5.001 0.213 RESID 42 (N): CA 51.351 51.351 51.175 0.177 RESID 42 (N): CB 39.402 39.402 39.153 0.249 RESID 42 (N): H 8.771 8.771 8.466 0.305 RESID 43 (P): HA 4.779 4.779 4.838 -0.059 RESID 43 (P): CA 62.475 62.475 62.728 -0.253 RESID 43 (P): CB 32.084 32.084 33.694 -1.611 RESID 44 (T): N 113.050 113.050 112.573 0.477 RESID 44 (T): HA 4.487 4.487 4.627 -0.140 RESID 44 (T): CA 60.565 60.565 60.259 0.306 RESID 44 (T): CB 71.260 71.260 72.122 -0.862 RESID 44 (T): H 8.808 8.808 8.246 0.562 RESID 45 (E): N 120.700 120.700 122.618 -1.918 RESID 45 (E): HA 4.001 4.001 3.862 0.139 RESID 45 (E): CA 60.082 60.082 60.287 -0.205 RESID 45 (E): CB 29.129 29.129 29.252 -0.123 RESID 45 (E): H 8.842 8.842 9.005 -0.163 RESID 46 (A): N 120.880 120.880 121.583 -0.703 RESID 46 (A): HA 4.125 4.125 4.148 -0.023 RESID 46 (A): CA 55.125 55.125 54.867 0.258 RESID 46 (A): CB 18.342 18.342 18.012 0.330 RESID 46 (A): H 8.305 8.305 8.308 -0.003 RESID 47 (E): N 118.780 118.780 119.611 -0.831 RESID 47 (E): HA 4.040 4.040 4.061 -0.021 RESID 47 (E): CA 59.144 59.144 59.138 0.006 RESID 47 (E): CB 29.886 29.886 29.640 0.246 RESID 47 (E): H 7.736 7.736 7.599 0.137 RESID 48 (L): N 120.120 120.120 119.496 0.624 RESID 48 (L): HA 4.079 4.079 3.942 0.137 RESID 48 (L): CA 57.955 57.955 57.785 0.170 RESID 48 (L): CB 42.516 42.516 41.852 0.664 RESID 48 (L): H 8.169 8.169 7.890 0.279 RESID 49 (Q): N 118.390 118.390 119.288 -0.898 RESID 49 (Q): HA 3.849 3.849 3.921 -0.072 RESID 49 (Q): CA 58.676 58.676 59.086 -0.410 RESID 49 (Q): CB 28.341 28.341 28.119 0.222 RESID 49 (Q): H 8.235 8.235 8.353 -0.118 RESID 50 (D): N 120.090 120.090 120.255 -0.165 RESID 50 (D): HA 4.439 4.439 4.362 0.077 RESID 50 (D): CA 57.643 57.643 56.950 0.693 RESID 50 (D): CB 40.366 40.366 40.644 -0.278 RESID 50 (D): H 8.164 8.164 7.824 0.340 RESID 51 (M): N 119.330 119.330 118.877 0.453 RESID 51 (M): HA 4.021 4.021 4.067 -0.046 RESID 51 (M): CA 59.332 59.332 59.550 -0.217 RESID 51 (M): CB 33.713 33.713 33.072 0.641 RESID 51 (M): H 7.909 7.909 7.468 0.441 RESID 52 (I): N 118.080 118.080 116.988 1.092 RESID 52 (I): HA 3.581 3.581 3.666 -0.085 RESID 52 (I): CA 64.476 64.476 64.568 -0.092 RESID 52 (I): CB 37.177 37.177 37.393 -0.216 RESID 52 (I): H 7.767 7.767 7.851 -0.084 RESID 53 (N): N 117.980 117.980 119.174 -1.194 RESID 53 (N): HA 4.417 4.417 4.451 -0.034 RESID 53 (N): CA 55.988 55.988 56.138 -0.150 RESID 53 (N): CB 38.211 38.211 38.105 0.106 RESID 53 (N): H 8.669 8.669 8.601 0.068 RESID 54 (E): N 116.350 116.350 118.652 -2.302 RESID 54 (E): HA 4.066 4.066 4.176 -0.110 RESID 54 (E): CA 58.930 58.930 58.557 0.373 RESID 54 (E): CB 30.404 30.404 29.876 0.528 RESID 54 (E): H 7.566 7.566 7.932 -0.366 RESID 55 (V): N 110.520 110.520 117.691 -7.171 RESID 55 (V): HA 4.366 4.366 4.311 0.055 RESID 55 (V): CA 61.089 61.089 60.828 0.261 RESID 55 (V): CB 33.088 33.088 32.759 0.329 RESID 55 (V): H 7.242 7.242 7.367 -0.125 RESID 56 (D): N 121.390 121.390 121.466 -0.076 RESID 56 (D): HA 4.582 4.582 4.690 -0.108 RESID 56 (D): CA 53.916 53.916 53.352 0.564 RESID 56 (D): CB 40.588 40.588 40.275 0.313 RESID 56 (D): H 7.749 7.749 7.523 0.226 RESID 57 (A): N 131.640 131.640 129.886 1.754 RESID 57 (A): HA 4.247 4.247 4.225 0.022 RESID 57 (A): CA 54.341 54.341 53.435 0.906 RESID 57 (A): CB 19.800 19.800 19.998 -0.198 RESID 57 (A): H 8.323 8.323 8.395 -0.072 RESID 58 (D): N 114.000 114.000 116.391 -2.391 RESID 58 (D): HA 4.682 4.682 4.635 0.047 RESID 58 (D): CA 52.705 52.705 53.177 -0.472 RESID 58 (D): CB 39.931 39.931 40.698 -0.767 RESID 58 (D): H 8.240 8.240 7.988 0.252 RESID 59 (G): N 108.660 108.660 108.709 -0.049 RESID 59 (G): CA 47.306 47.306 46.052 1.254 RESID 59 (G): H 7.635 7.635 8.637 -1.002 RESID 60 (N): N 118.730 118.730 119.351 -0.621 RESID 60 (N): HA 4.658 4.658 4.726 -0.068 RESID 60 (N): CA 52.805 52.805 52.029 0.776 RESID 60 (N): CB 37.716 37.716 38.648 -0.932 RESID 60 (N): H 8.184 8.184 9.055 -0.871 RESID 61 (G): N 113.430 113.430 109.486 3.944 RESID 61 (G): CA 45.753 45.753 46.124 -0.371 RESID 61 (G): H 10.605 10.605 8.470 2.135 RESID 62 (T): N 108.750 108.750 109.780 -1.030 RESID 62 (T): HA 4.874 4.874 4.900 -0.026 RESID 62 (T): CA 59.541 59.541 59.749 -0.208 RESID 62 (T): CB 72.168 72.168 72.326 -0.158 RESID 62 (T): H 7.699 7.699 8.346 -0.647 RESID 63 (I): N 123.510 123.510 123.184 0.326 RESID 63 (I): HA 5.160 5.160 4.680 0.480 RESID 63 (I): CA 59.959 59.959 60.535 -0.576 RESID 63 (I): CB 39.836 39.836 39.419 0.417 RESID 63 (I): H 8.823 8.823 8.126 0.697 RESID 64 (D): N 128.370 128.370 127.799 0.571 RESID 64 (D): HA 5.463 5.463 5.131 0.332 RESID 64 (D): CA 52.257 52.257 53.068 -0.811 RESID 64 (D): CB 42.416 42.416 42.522 -0.106 RESID 64 (D): H 8.946 8.946 8.318 0.628 RESID 65 (F): N 118.870 118.870 123.198 -4.328 RESID 65 (F): HA 4.028 4.028 3.995 0.033 RESID 65 (F): CA 63.404 63.404 63.614 -0.210 RESID 65 (F): CB 36.123 36.123 37.132 -1.009 RESID 65 (F): H 9.000 9.000 8.987 0.013 RESID 66 (P): HA 3.918 3.918 4.079 -0.161 RESID 66 (P): CA 66.799 66.799 66.231 0.568 RESID 66 (P): CB 30.789 30.789 31.142 -0.353 RESID 67 (E): N 117.930 117.930 119.014 -1.084 RESID 67 (E): HA 4.088 4.088 3.982 0.106 RESID 67 (E): CA 58.965 58.965 59.563 -0.598 RESID 67 (E): CB 29.677 29.677 29.182 0.495 RESID 67 (E): H 8.185 8.185 7.555 0.630 RESID 68 (F): N 123.830 123.830 121.385 2.445 RESID 68 (F): HA 3.957 3.957 4.135 -0.178 RESID 68 (F): CA 61.439 61.439 60.597 0.842 RESID 68 (F): CB 40.429 40.429 38.995 1.435 RESID 68 (F): H 8.794 8.794 8.405 0.389 RESID 69 (L): N 119.410 119.410 119.503 -0.093 RESID 69 (L): HA 3.394 3.394 3.177 0.217 RESID 69 (L): CA 58.042 58.042 57.666 0.376 RESID 69 (L): CB 41.246 41.246 41.242 0.004 RESID 69 (L): H 8.662 8.662 8.238 0.424 RESID 70 (T): N 115.700 115.700 115.492 0.208 RESID 70 (T): HA 3.783 3.783 3.706 0.077 RESID 70 (T): CA 66.623 66.623 66.847 -0.225 RESID 70 (T): CB 68.592 68.592 68.575 0.017 RESID 70 (T): H 7.744 7.744 7.796 -0.052 RESID 71 (M): N 121.350 121.350 121.372 -0.022 RESID 71 (M): HA 3.889 3.889 3.929 -0.040 RESID 71 (M): CA 58.859 58.859 58.919 -0.060 RESID 71 (M): CB 32.676 32.676 32.586 0.090 RESID 71 (M): H 7.622 7.622 7.370 0.252 RESID 72 (M): N 117.390 117.390 115.510 1.880 RESID 72 (M): HA 3.973 3.973 3.901 0.072 RESID 72 (M): CA 56.030 56.030 57.029 -0.999 RESID 72 (M): CB 30.934 30.934 31.072 -0.138 RESID 72 (M): H 8.066 8.066 7.385 0.681 RESID 73 (A): N 121.670 121.670 121.510 0.160 RESID 73 (A): HA 4.103 4.103 4.156 -0.053 RESID 73 (A): CA 54.517 54.517 53.778 0.739 RESID 73 (A): CB 18.381 18.381 18.454 -0.073 RESID 73 (A): H 8.276 8.276 7.681 0.595 RESID 74 (R): N 117.220 117.220 118.826 -1.606 RESID 74 (R): HA 4.113 4.113 3.918 0.195 RESID 74 (R): CA 58.327 58.327 58.660 -0.333 RESID 74 (R): CB 30.378 30.378 29.426 0.952 RESID 74 (R): H 7.539 7.539 7.853 -0.314 RESID 75 (K): N 119.120 119.120 119.921 -0.801 RESID 75 (K): HA 4.261 4.261 4.013 0.248 RESID 75 (K): CA 56.990 56.990 58.951 -1.961 RESID 75 (K): CB 32.412 32.412 31.898 0.514 RESID 75 (K): H 7.833 7.833 7.352 0.481 RESID 76 (M): N 118.860 118.860 117.497 1.363 RESID 76 (M): HA 4.370 4.370 4.275 0.095 RESID 76 (M): CA 56.700 56.700 57.665 -0.965 RESID 76 (M): CB 32.981 32.981 32.440 0.541 RESID 76 (M): H 8.000 8.000 7.857 0.143 RESID 77 (K): N 120.200 120.200 119.309 0.891 RESID 77 (K): HA 4.352 4.352 4.119 0.233 RESID 77 (K): CA 56.709 56.709 56.970 -0.261 RESID 77 (K): CB 33.138 33.138 33.028 0.110 RESID 77 (K): H 7.866 7.866 7.702 0.164 RESID 78 (D): N 121.430 121.430 117.004 4.426 RESID 78 (D): HA 4.691 4.691 4.378 0.313 RESID 78 (D): CA 54.771 54.771 55.264 -0.493 RESID 78 (D): CB 41.222 41.222 39.548 1.674 RESID 78 (D): H 8.250 8.250 8.308 -0.058 RESID 79 (T): N 114.390 114.390 113.303 1.087 RESID 79 (T): HA 4.337 4.337 4.297 0.040 RESID 79 (T): CA 62.349 62.349 63.038 -0.689 RESID 79 (T): CB 69.875 69.875 68.923 0.952 RESID 79 (T): H 8.093 8.093 8.266 -0.173 RESID 80 (D): N 123.460 123.460 122.582 0.878 RESID 80 (D): HA 4.721 4.721 4.627 0.094 RESID 80 (D): CA 54.655 54.655 55.551 -0.896 RESID 80 (D): CB 41.416 41.416 40.361 1.055 RESID 80 (D): H 8.455 8.455 8.576 -0.121 RESID 81 (S): N 117.440 117.440 116.275 1.165 RESID 81 (S): HA 4.455 4.455 4.062 0.393 RESID 81 (S): CA 59.571 59.571 61.571 -2.000 RESID 81 (S): CB 63.825 63.825 62.935 0.890 RESID 81 (S): H 8.505 8.505 8.624 -0.119 RESID 82 (E): N 122.380 122.380 120.781 1.599 RESID 82 (E): HA 4.185 4.185 4.003 0.182 RESID 82 (E): CA 58.800 58.800 59.516 -0.716 RESID 82 (E): CB 29.660 29.660 29.309 0.351 RESID 82 (E): H 8.508 8.508 7.799 0.709 RESID 83 (E): N 119.670 119.670 119.662 0.008 RESID 83 (E): HA 4.085 4.085 4.109 -0.024 RESID 83 (E): CA 59.576 59.576 59.086 0.490 RESID 83 (E): CB 29.410 29.410 29.286 0.124 RESID 83 (E): H 8.297 8.297 7.975 0.322 RESID 84 (E): N 118.700 118.700 119.269 -0.569 RESID 84 (E): HA 4.135 4.135 4.169 -0.034 RESID 84 (E): CA 59.523 59.523 58.906 0.617 RESID 84 (E): CB 29.607 29.607 29.481 0.126 RESID 84 (E): H 8.218 8.218 7.916 0.302 RESID 85 (I): N 121.500 121.500 120.575 0.925 RESID 85 (I): HA 3.981 3.981 3.777 0.204 RESID 85 (I): CA 64.941 64.941 65.330 -0.389 RESID 85 (I): CB 37.484 37.484 37.748 -0.264 RESID 85 (I): H 7.980 7.980 8.583 -0.603 RESID 86 (R): N 121.710 121.710 118.547 3.163 RESID 86 (R): HA 4.186 4.186 4.394 -0.208 RESID 86 (R): CA 60.202 60.202 59.579 0.623 RESID 86 (R): CB 30.026 30.026 30.086 -0.060 RESID 86 (R): H 8.471 8.471 7.743 0.728 RESID 87 (E): N 118.710 118.710 120.793 -2.083 RESID 87 (E): HA 4.179 4.179 4.240 -0.061 RESID 87 (E): CA 58.995 58.995 58.970 0.025 RESID 87 (E): CB 29.201 29.201 29.285 -0.083 RESID 87 (E): H 8.211 8.211 7.738 0.473 RESID 88 (A): N 121.910 121.910 122.010 -0.100 RESID 88 (A): HA 4.180 4.180 4.193 -0.013 RESID 88 (A): CA 55.275 55.275 54.988 0.287 RESID 88 (A): CB 17.936 17.936 18.229 -0.293 RESID 88 (A): H 8.037 8.037 8.264 -0.227 RESID 89 (F): N 118.790 118.790 119.722 -0.932 RESID 89 (F): HA 3.188 3.188 3.639 -0.451 RESID 89 (F): CA 62.283 62.283 61.176 1.107 RESID 89 (F): CB 39.238 39.238 38.949 0.289 RESID 89 (F): H 8.623 8.623 7.898 0.725 RESID 90 (R): N 115.890 115.890 119.435 -3.545 RESID 90 (R): HA 3.906 3.906 4.117 -0.211 RESID 90 (R): CA 58.950 58.950 59.712 -0.762 RESID 90 (R): CB 30.414 30.414 30.180 0.234 RESID 90 (R): H 7.775 7.775 8.131 -0.356 RESID 91 (V): N 118.320 118.320 117.448 0.872 RESID 91 (V): HA 3.515 3.515 3.695 -0.180 RESID 91 (V): CA 65.726 65.726 64.995 0.731 RESID 91 (V): CB 31.579 31.579 31.723 -0.143 RESID 91 (V): H 7.538 7.538 7.258 0.280 RESID 92 (F): N 115.750 115.750 116.615 -0.865 RESID 92 (F): HA 4.247 4.247 4.161 0.086 RESID 92 (F): CA 60.241 60.241 60.596 -0.355 RESID 92 (F): CB 40.951 40.951 39.162 1.789 RESID 92 (F): H 7.381 7.381 7.664 -0.283 RESID 93 (D): N 116.590 116.590 118.579 -1.989 RESID 93 (D): HA 4.590 4.590 4.688 -0.098 RESID 93 (D): CA 52.466 52.466 52.749 -0.284 RESID 93 (D): CB 38.478 38.478 39.489 -1.011 RESID 93 (D): H 7.900 7.900 7.785 0.115 RESID 94 (K): N 126.160 126.160 122.979 3.181 RESID 94 (K): HA 3.945 3.945 4.134 -0.189 RESID 94 (K): CA 59.072 59.072 57.714 1.358 RESID 94 (K): CB 32.589 32.589 32.427 0.162 RESID 94 (K): H 7.790 7.790 7.814 -0.024 RESID 95 (D): N 114.060 114.060 119.439 -5.379 RESID 95 (D): HA 4.579 4.579 4.533 0.046 RESID 95 (D): CA 53.120 53.120 55.828 -2.708 RESID 95 (D): CB 40.043 40.043 40.846 -0.803 RESID 95 (D): H 8.237 8.237 9.169 -0.932 RESID 96 (G): N 109.410 109.410 107.252 2.158 RESID 96 (G): CA 47.263 47.263 45.830 1.433 RESID 96 (G): H 7.839 7.839 8.156 -0.317 RESID 97 (N): N 119.630 119.630 119.989 -0.359 RESID 97 (N): HA 4.659 4.659 4.699 -0.040 RESID 97 (N): CA 52.681 52.681 52.798 -0.117 RESID 97 (N): CB 38.311 38.311 38.449 -0.138 RESID 97 (N): H 8.377 8.377 8.233 0.144 RESID 98 (G): N 112.970 112.970 107.764 5.206 RESID 98 (G): CA 45.183 45.183 45.377 -0.194 RESID 98 (G): H 10.687 10.687 8.544 2.143 RESID 99 (Y): N 116.080 116.080 117.266 -1.186 RESID 99 (Y): HA 5.065 5.065 5.198 -0.133 RESID 99 (Y): CA 56.198 56.198 56.602 -0.404 RESID 99 (Y): CB 43.110 43.110 41.903 1.207 RESID 99 (Y): H 7.671 7.671 8.397 -0.726 RESID 100 (I): N 127.320 127.320 123.815 3.505 RESID 100 (I): HA 4.780 4.780 4.638 0.142 RESID 100 (I): CA 60.731 60.731 60.217 0.514 RESID 100 (I): CB 39.050 39.050 39.027 0.023 RESID 100 (I): H 10.163 10.163 8.493 1.670 RESID 101 (S): N 123.810 123.810 123.642 0.168 RESID 101 (S): HA 4.898 4.898 4.858 0.040 RESID 101 (S): CA 55.840 55.840 56.107 -0.267 RESID 101 (S): CB 66.799 66.799 66.061 0.738 RESID 101 (S): H 8.970 8.970 9.424 -0.454 RESID 102 (A): N 123.130 123.130 124.041 -0.911 RESID 102 (A): HA 3.927 3.927 4.126 -0.199 RESID 102 (A): CA 56.023 56.023 55.164 0.858 RESID 102 (A): CB 18.139 18.139 18.353 -0.214 RESID 102 (A): H 9.269 9.269 8.845 0.424 RESID 103 (A): N 118.460 118.460 120.512 -2.052 RESID 103 (A): HA 4.058 4.058 4.129 -0.071 RESID 103 (A): CA 55.250 55.250 54.641 0.610 RESID 103 (A): CB 18.492 18.492 18.189 0.303 RESID 103 (A): H 8.294 8.294 8.348 -0.054 RESID 104 (E): N 120.070 120.070 119.293 0.777 RESID 104 (E): HA 4.073 4.073 4.019 0.054 RESID 104 (E): CA 59.567 59.567 59.258 0.309 RESID 104 (E): CB 29.262 29.262 29.566 -0.304 RESID 104 (E): H 7.939 7.939 7.619 0.320 RESID 105 (L): N 120.990 120.990 120.257 0.733 RESID 105 (L): HA 4.133 4.133 4.112 0.021 RESID 105 (L): CA 58.618 58.618 57.893 0.725 RESID 105 (L): CB 42.210 42.210 42.033 0.177 RESID 105 (L): H 8.534 8.534 7.562 0.972 RESID 106 (R): N 117.580 117.580 118.110 -0.530 RESID 106 (R): HA 3.832 3.832 3.986 -0.154 RESID 106 (R): CA 60.041 60.041 59.579 0.462 RESID 106 (R): CB 30.648 30.648 29.999 0.649 RESID 106 (R): H 8.667 8.667 7.488 1.179 RESID 107 (H): N 118.880 118.880 119.592 -0.712 RESID 107 (H): HA 4.338 4.338 4.320 0.018 RESID 107 (H): CA 59.771 59.771 58.886 0.885 RESID 107 (H): CB 30.491 30.491 29.628 0.862 RESID 107 (H): H 8.071 8.071 7.616 0.455 RESID 108 (V): N 119.170 119.170 118.671 0.499 RESID 108 (V): HA 3.556 3.556 3.451 0.105 RESID 108 (V): CA 66.580 66.580 66.543 0.036 RESID 108 (V): CB 31.920 31.920 31.567 0.353 RESID 108 (V): H 8.107 8.107 7.557 0.550 RESID 109 (M): N 116.290 116.290 114.928 1.362 RESID 109 (M): HA 4.326 4.326 4.246 0.080 RESID 109 (M): CA 57.824 57.824 58.315 -0.491 RESID 109 (M): CB 31.052 31.052 31.224 -0.172 RESID 109 (M): H 8.280 8.280 7.692 0.588 RESID 110 (T): N 115.190 115.190 117.742 -2.552 RESID 110 (T): HA 4.166 4.166 4.277 -0.111 RESID 110 (T): CA 66.182 66.182 66.736 -0.554 RESID 110 (T): CB 68.951 68.951 68.452 0.499 RESID 110 (T): H 8.244 8.244 7.469 0.775 RESID 111 (N): N 122.310 122.310 120.154 2.156 RESID 111 (N): HA 4.502 4.502 4.515 -0.013 RESID 111 (N): CA 55.931 55.931 55.761 0.170 RESID 111 (N): CB 38.585 38.585 37.830 0.755 RESID 111 (N): H 7.904 7.904 7.809 0.095 RESID 112 (L): N 118.850 118.850 118.634 0.216 RESID 112 (L): HA 4.354 4.354 4.566 -0.212 RESID 112 (L): CA 55.274 55.274 54.734 0.540 RESID 112 (L): CB 42.218 42.218 41.133 1.085 RESID 112 (L): H 7.873 7.873 7.370 0.503 RESID 113 (G): N 106.700 106.700 107.551 -0.851 RESID 113 (G): CA 45.596 45.596 45.324 0.272 RESID 113 (G): H 7.844 7.844 7.692 0.152 RESID 114 (E): N 120.140 120.140 121.340 -1.200 RESID 114 (E): HA 4.459 4.459 4.523 -0.064 RESID 114 (E): CA 55.046 55.046 55.393 -0.347 RESID 114 (E): CB 30.469 30.469 31.071 -0.602 RESID 114 (E): H 7.946 7.946 7.864 0.082 RESID 115 (K): N 124.130 124.130 124.015 0.115 RESID 115 (K): HA 4.394 4.394 4.597 -0.203 RESID 115 (K): CA 55.794 55.794 55.156 0.638 RESID 115 (K): CB 32.191 32.191 32.873 -0.682 RESID 115 (K): H 8.646 8.646 8.522 0.124 RESID 116 (L): N 124.840 124.840 125.190 -0.350 RESID 116 (L): HA 4.793 4.793 4.777 0.016 RESID 116 (L): CA 54.127 54.127 53.347 0.780 RESID 116 (L): CB 44.934 44.934 43.891 1.043 RESID 116 (L): H 8.097 8.097 8.339 -0.242 RESID 117 (T): N 114.690 114.690 110.909 3.781 RESID 117 (T): HA 4.492 4.492 4.619 -0.127 RESID 117 (T): CA 60.751 60.751 60.320 0.431 RESID 117 (T): CB 71.303 71.303 70.894 0.409 RESID 117 (T): H 9.252 9.252 7.919 1.333 RESID 118 (D): N 121.130 121.130 122.687 -1.557 RESID 118 (D): HA 4.232 4.232 4.384 -0.152 RESID 118 (D): CA 58.080 58.080 57.325 0.755 RESID 118 (D): CB 39.870 39.870 40.598 -0.728 RESID 118 (D): H 8.936 8.936 8.785 0.151 RESID 119 (E): N 119.110 119.110 119.710 -0.600 RESID 119 (E): HA 4.117 4.117 4.006 0.111 RESID 119 (E): CA 60.043 60.043 59.656 0.387 RESID 119 (E): CB 29.135 29.135 29.563 -0.428 RESID 119 (E): H 8.715 8.715 8.685 0.030 RESID 120 (E): N 120.680 120.680 118.928 1.752 RESID 120 (E): HA 4.062 4.062 4.104 -0.042 RESID 120 (E): CA 59.138 59.138 59.140 -0.002 RESID 120 (E): CB 30.420 30.420 29.549 0.871 RESID 120 (E): H 7.809 7.809 7.565 0.244 RESID 121 (V): N 120.660 120.660 119.509 1.151 RESID 121 (V): HA 3.637 3.637 3.795 -0.158 RESID 121 (V): CA 67.003 67.003 66.510 0.493 RESID 121 (V): CB 31.463 31.463 31.374 0.089 RESID 121 (V): H 8.079 8.079 7.775 0.304 RESID 122 (D): N 119.590 119.590 120.621 -1.031 RESID 122 (D): HA 4.349 4.349 4.333 0.016 RESID 122 (D): CA 57.718 57.718 57.752 -0.034 RESID 122 (D): CB 40.593 40.593 40.799 -0.206 RESID 122 (D): H 8.124 8.124 8.633 -0.509 RESID 123 (E): N 119.760 119.760 119.409 0.351 RESID 123 (E): HA 4.051 4.051 4.010 0.041 RESID 123 (E): CA 59.144 59.144 59.112 0.032 RESID 123 (E): CB 29.161 29.161 29.632 -0.471 RESID 123 (E): H 8.034 8.034 8.220 -0.186 RESID 124 (M): N 119.580 119.580 118.893 0.687 RESID 124 (M): HA 4.024 4.024 4.114 -0.090 RESID 124 (M): CA 59.353 59.353 59.496 -0.143 RESID 124 (M): CB 33.497 33.497 32.828 0.669 RESID 124 (M): H 7.871 7.871 7.494 0.377 RESID 125 (I): N 118.210 118.210 119.200 -0.990 RESID 125 (I): HA 3.524 3.524 3.634 -0.110 RESID 125 (I): CA 63.855 63.855 65.054 -1.199 RESID 125 (I): CB 36.457 36.457 37.184 -0.727 RESID 125 (I): H 7.953 7.953 7.736 0.217 RESID 126 (R): N 118.420 118.420 120.087 -1.667 RESID 126 (R): HA 4.038 4.038 3.979 0.059 RESID 126 (R): CA 59.809 59.809 59.472 0.337 RESID 126 (R): CB 30.311 30.311 30.131 0.180 RESID 126 (R): H 8.228 8.228 7.631 0.597 RESID 127 (E): N 115.830 115.830 118.365 -2.535 RESID 127 (E): HA 4.026 4.026 4.139 -0.113 RESID 127 (E): CA 58.489 58.489 58.764 -0.275 RESID 127 (E): CB 29.435 29.435 29.798 -0.363 RESID 127 (E): H 7.950 7.950 7.759 0.191 RESID 128 (A): N 119.010 119.010 119.284 -0.274 RESID 128 (A): HA 4.444 4.444 4.318 0.126 RESID 128 (A): CA 52.125 52.125 52.268 -0.143 RESID 128 (A): CB 21.322 21.322 19.630 1.692 RESID 128 (A): H 7.386 7.386 7.602 -0.216 RESID 129 (D): N 117.790 117.790 118.932 -1.142 RESID 129 (D): HA 4.516 4.516 4.879 -0.363 RESID 129 (D): CA 54.190 54.190 53.773 0.416 RESID 129 (D): CB 40.587 40.587 39.841 0.746 RESID 129 (D): H 7.913 7.913 7.639 0.274 RESID 130 (I): N 127.770 127.770 125.863 1.907 RESID 130 (I): HA 3.938 3.938 4.052 -0.114 RESID 130 (I): CA 63.431 63.431 62.913 0.518 RESID 130 (I): CB 38.748 38.748 38.301 0.447 RESID 130 (I): H 8.332 8.332 8.463 -0.131 RESID 131 (D): N 116.680 116.680 119.743 -3.063 RESID 131 (D): HA 4.493 4.493 4.589 -0.096 RESID 131 (D): CA 53.734 53.734 54.433 -0.699 RESID 131 (D): CB 40.062 40.062 40.967 -0.905 RESID 131 (D): H 8.371 8.371 9.006 -0.635 RESID 132 (G): N 108.680 108.680 108.978 -0.298 RESID 132 (G): CA 47.587 47.587 45.371 2.216 RESID 132 (G): H 7.636 7.636 8.096 -0.460 RESID 133 (D): N 120.930 120.930 120.678 0.252 RESID 133 (D): HA 4.530 4.530 4.539 -0.009 RESID 133 (D): CA 53.845 53.845 53.543 0.302 RESID 133 (D): CB 40.322 40.322 40.821 -0.499 RESID 133 (D): H 8.378 8.378 8.723 -0.345 RESID 134 (G): N 112.990 112.990 108.122 4.868 RESID 134 (G): CA 45.855 45.855 45.413 0.442 RESID 134 (G): H 10.401 10.401 7.955 2.446 RESID 135 (Q): N 115.490 115.490 117.717 -2.227 RESID 135 (Q): HA 4.887 4.887 4.697 0.190 RESID 135 (Q): CA 53.289 53.289 54.100 -0.811 RESID 135 (Q): CB 32.515 32.515 32.776 -0.261 RESID 135 (Q): H 8.007 8.007 8.551 -0.544 RESID 136 (V): N 125.480 125.480 121.608 3.872 RESID 136 (V): HA 5.213 5.213 4.678 0.535 RESID 136 (V): CA 61.784 61.784 61.748 0.035 RESID 136 (V): CB 33.839 33.839 32.593 1.246 RESID 136 (V): H 9.167 9.167 8.089 1.078 RESID 137 (N): N 129.140 129.140 124.810 4.330 RESID 137 (N): HA 5.288 5.288 5.252 0.036 RESID 137 (N): CA 51.176 51.176 50.833 0.343 RESID 137 (N): CB 38.446 38.446 40.338 -1.892 RESID 137 (N): H 9.576 9.576 7.978 1.598 RESID 138 (Y): N 118.600 118.600 120.936 -2.336 RESID 138 (Y): HA 3.456 3.456 4.191 -0.735 RESID 138 (Y): CA 62.842 62.842 63.678 -0.836 RESID 138 (Y): CB 37.805 37.805 37.980 -0.175 RESID 138 (Y): H 8.464 8.464 8.891 -0.427 RESID 139 (E): N 118.470 118.470 119.335 -0.865 RESID 139 (E): HA 3.686 3.686 4.017 -0.331 RESID 139 (E): CA 60.456 60.456 60.155 0.301 RESID 139 (E): CB 29.008 29.008 28.768 0.240 RESID 139 (E): H 8.152 8.152 8.791 -0.639 RESID 140 (E): N 119.970 119.970 120.041 -0.071 RESID 140 (E): HA 4.025 4.025 4.105 -0.080 RESID 140 (E): CA 58.655 58.655 59.227 -0.572 RESID 140 (E): CB 29.868 29.868 29.523 0.346 RESID 140 (E): H 8.815 8.815 8.183 0.632 RESID 141 (F): N 124.860 124.860 121.904 2.956 RESID 141 (F): HA 4.000 4.000 4.211 -0.211 RESID 141 (F): CA 61.733 61.733 61.448 0.285 RESID 141 (F): CB 40.089 40.089 39.337 0.752 RESID 141 (F): H 8.927 8.927 8.855 0.072 RESID 142 (V): N 119.400 119.400 118.555 0.845 RESID 142 (V): HA 3.152 3.152 3.472 -0.320 RESID 142 (V): CA 67.139 67.139 66.979 0.160 RESID 142 (V): CB 31.622 31.622 31.513 0.109 RESID 142 (V): H 8.635 8.635 8.801 -0.166 RESID 143 (Q): N 118.420 118.420 118.235 0.185 RESID 143 (Q): HA 3.902 3.902 4.055 -0.153 RESID 143 (Q): CA 58.894 58.894 58.411 0.483 RESID 143 (Q): CB 28.186 28.186 28.260 -0.074 RESID 143 (Q): H 7.516 7.516 7.979 -0.463 RESID 144 (M): N 119.410 119.410 118.496 0.914 RESID 144 (M): HA 4.113 4.113 4.128 -0.015 RESID 144 (M): CA 58.360 58.360 58.441 -0.081 RESID 144 (M): CB 33.188 33.188 32.879 0.309 RESID 144 (M): H 7.867 7.867 8.390 -0.523 RESID 145 (M): N 114.770 114.770 112.815 1.955 RESID 145 (M): HA 4.263 4.263 4.458 -0.195 RESID 145 (M): CA 55.607 55.607 54.477 1.130 RESID 145 (M): CB 32.224 32.224 32.111 0.113 RESID 145 (M): H 7.796 7.796 7.443 0.353 RESID 146 (T): N 111.500 111.500 116.549 -5.049 RESID 146 (T): HA 4.325 4.325 4.388 -0.063 RESID 146 (T): CA 62.420 62.420 61.799 0.621 RESID 146 (T): CB 70.327 70.327 67.133 3.194 RESID 146 (T): H 7.591 7.591 7.284 0.307 RESID 147 (A): N 127.110 127.110 124.703 2.407 RESID 147 (A): HA 4.319 4.319 4.599 -0.280 RESID 147 (A): CA 52.991 52.991 51.208 1.783 RESID 147 (A): CB 19.162 19.162 20.385 -1.223 RESID 147 (A): H 7.827 7.827 7.428 0.399 N HA C CA CB H RESID 3 (Q): 1.228 -0.187 ----- 0.489 -0.766 0.651 RESID 4 (L): 1.600 0.006 ----- 0.105 -0.799 0.001 RESID 5 (T): -0.093 -0.103 ----- -0.248 -0.203 0.476 RESID 6 (E): -1.743 0.027 ----- 0.360 0.003 0.048 RESID 7 (E): 0.252 0.059 ----- 0.840 0.119 0.119 RESID 8 (Q): 2.458 -0.131 ----- 0.441 0.767 0.317 RESID 9 (I): -0.491 -0.113 ----- 1.269 0.233 0.937 RESID 10 (A): -0.638 0.164 ----- 0.167 0.122 0.185 RESID 11 (E): 0.372 0.157 ----- 0.174 -0.402 -0.014 RESID 12 (F): 2.966 0.277 ----- 0.832 -0.845 1.091 RESID 13 (K): 2.025 -0.149 ----- -0.405 -0.248 0.426 RESID 14 (E): 1.362 0.057 ----- -0.191 -0.501 0.001 RESID 15 (A): 0.479 0.085 ----- 0.524 -0.522 0.431 RESID 16 (F): -0.940 -0.739 ----- 1.107 0.351 -0.091 RESID 17 (S): -1.016 0.036 ----- 0.396 0.541 -0.065 RESID 18 (L): -0.245 -0.034 ----- 0.015 -0.425 0.134 RESID 19 (F): -0.567 0.080 ----- -0.795 2.583 -0.185 RESID 20 (D): -1.052 0.005 ----- -0.409 -0.094 0.336 RESID 21 (K): -0.178 0.025 ----- -0.349 0.177 -0.160 RESID 22 (D): -3.521 0.144 ----- -2.793 -1.109 -0.922 RESID 23 (G): 1.697 ----- ----- 1.197 ----- -0.122 RESID 24 (D): 0.622 -0.062 ----- 1.028 0.365 0.323 RESID 25 (G): 4.035 ----- ----- -0.177 ----- 2.152 RESID 26 (T): 2.082 0.155 ----- 0.109 0.215 -0.433 RESID 27 (I): 3.010 0.234 ----- 0.538 0.001 1.466 RESID 28 (T): -0.683 -0.120 ----- -0.584 0.703 -0.925 RESID 29 (T): -2.359 -0.098 ----- -0.096 -0.530 0.220 RESID 30 (K): -1.264 0.098 ----- -0.188 0.926 -0.536 RESID 31 (E): 1.861 0.039 ----- 0.127 0.186 0.253 RESID 32 (L): -0.017 0.067 ----- 0.324 0.590 0.676 RESID 33 (G): -0.092 ----- ----- ----- ----- 0.592 RESID 34 (T): -0.642 0.011 ----- -0.372 0.099 0.114 RESID 35 (V): 0.086 -0.250 ----- 1.560 -0.048 0.115 RESID 36 (M): -0.739 -0.065 ----- 0.635 -0.564 -0.147 RESID 37 (R): -0.606 0.596 ----- -0.150 0.230 -0.057 RESID 38 (S): 2.913 0.218 ----- 0.604 0.180 0.463 RESID 39 (L): -0.716 0.223 ----- -0.456 0.168 -0.035 RESID 40 (G): -1.097 ----- ----- 0.524 ----- 0.031 RESID 41 (Q): -0.625 -0.025 ----- 0.460 -1.369 0.086 RESID 42 (N): -2.818 0.213 ----- 0.177 0.249 0.305 RESID 43 (P): ----- -0.059 ----- -0.253 -1.611 ----- RESID 44 (T): 0.477 -0.140 ----- 0.306 -0.862 0.562 RESID 45 (E): -1.918 0.139 ----- -0.205 -0.123 -0.163 RESID 46 (A): -0.703 -0.023 ----- 0.258 0.330 -0.003 RESID 47 (E): -0.831 -0.021 ----- 0.006 0.246 0.137 RESID 48 (L): 0.624 0.137 ----- 0.170 0.664 0.279 RESID 49 (Q): -0.898 -0.072 ----- -0.410 0.222 -0.118 RESID 50 (D): -0.165 0.077 ----- 0.693 -0.278 0.340 RESID 51 (M): 0.453 -0.046 ----- -0.217 0.641 0.441 RESID 52 (I): 1.092 -0.085 ----- -0.092 -0.216 -0.084 RESID 53 (N): -1.194 -0.034 ----- -0.150 0.106 0.068 RESID 54 (E): -2.302 -0.110 ----- 0.373 0.528 -0.366 RESID 55 (V): -7.171 0.055 ----- 0.261 0.329 -0.125 RESID 56 (D): -0.076 -0.108 ----- 0.564 0.313 0.226 RESID 57 (A): 1.754 0.022 ----- 0.906 -0.198 -0.072 RESID 58 (D): -2.391 0.047 ----- -0.472 -0.767 0.252 RESID 59 (G): -0.049 ----- ----- 1.254 ----- -1.002 RESID 60 (N): -0.621 -0.068 ----- 0.776 -0.932 -0.871 RESID 61 (G): 3.944 ----- ----- -0.371 ----- 2.135 RESID 62 (T): -1.030 -0.026 ----- -0.208 -0.158 -0.647 RESID 63 (I): 0.326 0.480 ----- -0.576 0.417 0.697 RESID 64 (D): 0.571 0.332 ----- -0.811 -0.106 0.628 RESID 65 (F): -4.328 0.033 ----- -0.210 -1.009 0.013 RESID 66 (P): ----- -0.161 ----- 0.568 -0.353 ----- RESID 67 (E): -1.084 0.106 ----- -0.598 0.495 0.630 RESID 68 (F): 2.445 -0.178 ----- 0.842 1.435 0.389 RESID 69 (L): -0.093 0.217 ----- 0.376 0.004 0.424 RESID 70 (T): 0.208 0.077 ----- -0.225 0.017 -0.052 RESID 71 (M): -0.022 -0.040 ----- -0.060 0.090 0.252 RESID 72 (M): 1.880 0.072 ----- -0.999 -0.138 0.681 RESID 73 (A): 0.160 -0.053 ----- 0.739 -0.073 0.595 RESID 74 (R): -1.606 0.195 ----- -0.333 0.952 -0.314 RESID 75 (K): -0.801 0.248 ----- -1.961 0.514 0.481 RESID 76 (M): 1.363 0.095 ----- -0.965 0.541 0.143 RESID 77 (K): 0.891 0.233 ----- -0.261 0.110 0.164 RESID 78 (D): 4.426 0.313 ----- -0.493 1.674 -0.058 RESID 79 (T): 1.087 0.040 ----- -0.689 0.952 -0.173 RESID 80 (D): 0.878 0.094 ----- -0.896 1.055 -0.121 RESID 81 (S): 1.165 0.393 ----- -2.000 0.890 -0.119 RESID 82 (E): 1.599 0.182 ----- -0.716 0.351 0.709 RESID 83 (E): 0.008 -0.024 ----- 0.490 0.124 0.322 RESID 84 (E): -0.569 -0.034 ----- 0.617 0.126 0.302 RESID 85 (I): 0.925 0.204 ----- -0.389 -0.264 -0.603 RESID 86 (R): 3.163 -0.208 ----- 0.623 -0.060 0.728 RESID 87 (E): -2.083 -0.061 ----- 0.025 -0.083 0.473 RESID 88 (A): -0.100 -0.013 ----- 0.287 -0.293 -0.227 RESID 89 (F): -0.932 -0.451 ----- 1.107 0.289 0.725 RESID 90 (R): -3.545 -0.211 ----- -0.762 0.234 -0.356 RESID 91 (V): 0.872 -0.180 ----- 0.731 -0.143 0.280 RESID 92 (F): -0.865 0.086 ----- -0.355 1.789 -0.283 RESID 93 (D): -1.989 -0.098 ----- -0.284 -1.011 0.115 RESID 94 (K): 3.181 -0.189 ----- 1.358 0.162 -0.024 RESID 95 (D): -5.379 0.046 ----- -2.708 -0.803 -0.932 RESID 96 (G): 2.158 ----- ----- 1.433 ----- -0.317 RESID 97 (N): -0.359 -0.040 ----- -0.117 -0.138 0.144 RESID 98 (G): 5.206 ----- ----- -0.194 ----- 2.143 RESID 99 (Y): -1.186 -0.133 ----- -0.404 1.207 -0.726 RESID 100 (I): 3.505 0.142 ----- 0.514 0.023 1.670 RESID 101 (S): 0.168 0.040 ----- -0.267 0.738 -0.454 RESID 102 (A): -0.911 -0.199 ----- 0.858 -0.214 0.424 RESID 103 (A): -2.052 -0.071 ----- 0.610 0.303 -0.054 RESID 104 (E): 0.777 0.054 ----- 0.309 -0.304 0.320 RESID 105 (L): 0.733 0.021 ----- 0.725 0.177 0.972 RESID 106 (R): -0.530 -0.154 ----- 0.462 0.649 1.179 RESID 107 (H): -0.712 0.018 ----- 0.885 0.862 0.455 RESID 108 (V): 0.499 0.105 ----- 0.036 0.353 0.550 RESID 109 (M): 1.362 0.080 ----- -0.491 -0.172 0.588 RESID 110 (T): -2.552 -0.111 ----- -0.554 0.499 0.775 RESID 111 (N): 2.156 -0.013 ----- 0.170 0.755 0.095 RESID 112 (L): 0.216 -0.212 ----- 0.540 1.085 0.503 RESID 113 (G): -0.851 ----- ----- 0.272 ----- 0.152 RESID 114 (E): -1.200 -0.064 ----- -0.347 -0.602 0.082 RESID 115 (K): 0.115 -0.203 ----- 0.638 -0.682 0.124 RESID 116 (L): -0.350 0.016 ----- 0.780 1.043 -0.242 RESID 117 (T): 3.781 -0.127 ----- 0.431 0.409 1.333 RESID 118 (D): -1.557 -0.152 ----- 0.755 -0.728 0.151 RESID 119 (E): -0.600 0.111 ----- 0.387 -0.428 0.030 RESID 120 (E): 1.752 -0.042 ----- -0.002 0.871 0.244 RESID 121 (V): 1.151 -0.158 ----- 0.493 0.089 0.304 RESID 122 (D): -1.031 0.016 ----- -0.034 -0.206 -0.509 RESID 123 (E): 0.351 0.041 ----- 0.032 -0.471 -0.186 RESID 124 (M): 0.687 -0.090 ----- -0.143 0.669 0.377 RESID 125 (I): -0.990 -0.110 ----- -1.199 -0.727 0.217 RESID 126 (R): -1.667 0.059 ----- 0.337 0.180 0.597 RESID 127 (E): -2.535 -0.113 ----- -0.275 -0.363 0.191 RESID 128 (A): -0.274 0.126 ----- -0.143 1.692 -0.216 RESID 129 (D): -1.142 -0.363 ----- 0.416 0.746 0.274 RESID 130 (I): 1.907 -0.114 ----- 0.518 0.447 -0.131 RESID 131 (D): -3.063 -0.096 ----- -0.699 -0.905 -0.635 RESID 132 (G): -0.298 ----- ----- 2.216 ----- -0.460 RESID 133 (D): 0.252 -0.009 ----- 0.302 -0.499 -0.345 RESID 134 (G): 4.868 ----- ----- 0.442 ----- 2.446 RESID 135 (Q): -2.227 0.190 ----- -0.811 -0.261 -0.544 RESID 136 (V): 3.872 0.535 ----- 0.035 1.246 1.078 RESID 137 (N): 4.330 0.036 ----- 0.343 -1.892 1.598 RESID 138 (Y): -2.336 -0.735 ----- -0.836 -0.175 -0.427 RESID 139 (E): -0.865 -0.331 ----- 0.301 0.240 -0.639 RESID 140 (E): -0.071 -0.080 ----- -0.572 0.346 0.632 RESID 141 (F): 2.956 -0.211 ----- 0.285 0.752 0.072 RESID 142 (V): 0.845 -0.320 ----- 0.160 0.109 -0.166 RESID 143 (Q): 0.185 -0.153 ----- 0.483 -0.074 -0.463 RESID 144 (M): 0.914 -0.015 ----- -0.081 0.309 -0.523 RESID 145 (M): 1.955 -0.195 ----- 1.130 0.113 0.353 RESID 146 (T): -5.049 -0.063 ----- 0.621 3.194 0.307 RESID 147 (A): 2.407 -0.280 ----- 1.783 -1.223 0.399 DATA CS_STAT_INFO N RMS: 1.988 ppm Count: 143 Average Difference: -0.086 +/- 1.993 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 157 Average Difference: -0.028 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.734 ppm Count: 145 Average Difference: -0.096 +/- 0.731 ppm DATA CS_STAT_INFO CB RMS: 0.732 ppm Count: 135 Average Difference: -0.118 +/- 0.725 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 143 Average Difference: -0.199 +/- 0.597 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.654 4.654 4.568 0.086 RESID 2 (D): CA 54.799 54.799 53.965 0.834 RESID 2 (D): CB 41.496 41.496 41.105 0.391 RESID 3 (Q): N 119.900 119.900 118.423 1.477 RESID 3 (Q): HA 4.399 4.399 4.105 0.294 RESID 3 (Q): CA 55.646 55.646 56.940 -1.294 RESID 3 (Q): CB 29.996 29.996 28.817 1.179 RESID 3 (Q): H 8.385 8.385 7.896 0.489 RESID 4 (L): N 123.270 123.270 121.357 1.913 RESID 4 (L): HA 4.681 4.681 4.355 0.326 RESID 4 (L): CA 54.516 54.516 55.198 -0.682 RESID 4 (L): CB 43.666 43.666 42.890 0.776 RESID 4 (L): H 8.351 8.351 7.831 0.520 RESID 5 (T): N 113.150 113.150 111.872 1.278 RESID 5 (T): HA 4.479 4.479 4.502 -0.023 RESID 5 (T): CA 60.553 60.553 59.462 1.091 RESID 5 (T): CB 71.232 71.232 71.515 -0.283 RESID 5 (T): H 8.764 8.764 7.912 0.852 RESID 6 (E): N 120.490 120.490 123.116 -2.626 RESID 6 (E): HA 3.994 3.994 4.000 -0.006 RESID 6 (E): CA 60.091 60.091 59.395 0.696 RESID 6 (E): CB 29.307 29.307 28.651 0.656 RESID 6 (E): H 9.066 9.066 8.996 0.070 RESID 7 (E): N 119.640 119.640 119.130 0.510 RESID 7 (E): HA 4.081 4.081 4.067 0.014 RESID 7 (E): CA 60.055 60.055 58.844 1.211 RESID 7 (E): CB 29.194 29.194 29.207 -0.013 RESID 7 (E): H 8.769 8.769 8.584 0.185 RESID 8 (Q): N 120.420 120.420 118.240 2.180 RESID 8 (Q): HA 3.857 3.857 4.022 -0.165 RESID 8 (Q): CA 58.691 58.691 58.222 0.469 RESID 8 (Q): CB 29.295 29.295 28.502 0.793 RESID 8 (Q): H 7.779 7.779 7.462 0.317 RESID 9 (I): N 119.530 119.530 119.589 -0.059 RESID 9 (I): HA 3.699 3.699 3.625 0.074 RESID 9 (I): CA 66.284 66.284 64.889 1.395 RESID 9 (I): CB 37.882 37.882 37.564 0.318 RESID 9 (I): H 8.391 8.391 7.376 1.015 RESID 10 (A): N 121.270 121.270 121.725 -0.455 RESID 10 (A): HA 4.140 4.140 3.924 0.216 RESID 10 (A): CA 55.569 55.569 55.302 0.267 RESID 10 (A): CB 17.977 17.977 17.786 0.191 RESID 10 (A): H 8.040 8.040 7.558 0.482 RESID 11 (E): N 119.830 119.830 119.349 0.481 RESID 11 (E): HA 4.159 4.159 4.024 0.135 RESID 11 (E): CA 59.438 59.438 59.139 0.299 RESID 11 (E): CB 29.098 29.098 29.465 -0.367 RESID 11 (E): H 7.841 7.841 7.497 0.344 RESID 12 (F): N 120.250 120.250 117.035 3.215 RESID 12 (F): HA 5.033 5.033 4.780 0.253 RESID 12 (F): CA 59.113 59.113 57.109 2.004 RESID 12 (F): CB 37.727 37.727 38.504 -0.777 RESID 12 (F): H 8.641 8.641 7.385 1.256 RESID 13 (K): N 123.680 123.680 121.835 1.845 RESID 13 (K): HA 4.038 4.038 4.089 -0.051 RESID 13 (K): CA 60.228 60.228 60.495 -0.267 RESID 13 (K): CB 32.020 32.020 32.249 -0.229 RESID 13 (K): H 9.273 9.273 8.527 0.746 RESID 14 (E): N 120.480 120.480 119.222 1.258 RESID 14 (E): HA 4.150 4.150 4.096 0.054 RESID 14 (E): CA 59.283 59.283 59.142 0.140 RESID 14 (E): CB 29.163 29.163 29.320 -0.157 RESID 14 (E): H 7.873 7.873 7.752 0.121 RESID 15 (A): N 122.590 122.590 121.797 0.793 RESID 15 (A): HA 4.285 4.285 4.147 0.138 RESID 15 (A): CA 55.370 55.370 55.023 0.347 RESID 15 (A): CB 18.190 18.190 18.630 -0.440 RESID 15 (A): H 8.045 8.045 7.558 0.487 RESID 16 (F): N 119.110 119.110 119.269 -0.159 RESID 16 (F): HA 3.314 3.314 3.943 -0.629 RESID 16 (F): CA 62.091 62.091 60.466 1.625 RESID 16 (F): CB 39.813 39.813 39.307 0.506 RESID 16 (F): H 8.804 8.804 8.461 0.343 RESID 17 (S): N 113.200 113.200 114.008 -0.808 RESID 17 (S): HA 4.139 4.139 3.972 0.167 RESID 17 (S): CA 61.542 61.542 60.780 0.762 RESID 17 (S): CB 63.424 63.424 63.204 0.220 RESID 17 (S): H 8.083 8.083 8.019 0.064 RESID 18 (L): N 120.840 120.840 121.140 -0.300 RESID 18 (L): HA 3.981 3.981 3.980 0.001 RESID 18 (L): CA 57.258 57.258 57.222 0.036 RESID 18 (L): CB 41.565 41.565 42.054 -0.489 RESID 18 (L): H 7.436 7.436 7.307 0.129 RESID 19 (F): N 114.020 114.020 114.156 -0.136 RESID 19 (F): HA 4.237 4.237 4.164 0.073 RESID 19 (F): CA 59.258 59.258 59.946 -0.688 RESID 19 (F): CB 41.732 41.732 39.155 2.577 RESID 19 (F): H 7.180 7.180 7.318 -0.138 RESID 20 (D): N 117.440 117.440 118.574 -1.134 RESID 20 (D): HA 4.579 4.579 4.675 -0.096 RESID 20 (D): CA 52.295 52.295 52.500 -0.205 RESID 20 (D): CB 39.167 39.167 39.154 0.013 RESID 20 (D): H 7.844 7.844 7.484 0.360 RESID 21 (K): N 124.410 124.410 124.028 0.382 RESID 21 (K): HA 3.990 3.990 4.001 -0.011 RESID 21 (K): CA 58.379 58.379 58.388 -0.009 RESID 21 (K): CB 32.623 32.623 32.383 0.240 RESID 21 (K): H 7.728 7.728 7.848 -0.120 RESID 22 (D): N 114.060 114.060 117.774 -3.714 RESID 22 (D): HA 4.625 4.625 4.470 0.155 RESID 22 (D): CA 52.921 52.921 55.856 -2.935 RESID 22 (D): CB 39.728 39.728 40.937 -1.209 RESID 22 (D): H 8.095 8.095 8.753 -0.658 RESID 23 (G): N 109.390 109.390 107.636 1.754 RESID 23 (G): CA 47.250 47.250 45.807 1.443 RESID 23 (G): H 7.717 7.717 7.938 -0.221 RESID 24 (D): N 120.860 120.860 121.076 -0.216 RESID 24 (D): HA 4.564 4.564 4.605 -0.041 RESID 24 (D): CA 53.918 53.918 53.012 0.906 RESID 24 (D): CB 40.569 40.569 40.247 0.322 RESID 24 (D): H 8.472 8.472 8.028 0.444 RESID 25 (G): N 113.090 113.090 108.884 4.206 RESID 25 (G): CA 45.542 45.542 45.674 -0.132 RESID 25 (G): H 10.619 10.619 8.250 2.369 RESID 26 (T): N 112.600 112.600 110.530 2.070 RESID 26 (T): HA 5.391 5.391 5.309 0.082 RESID 26 (T): CA 59.883 59.883 59.843 0.040 RESID 26 (T): CB 72.786 72.786 72.611 0.175 RESID 26 (T): H 8.211 8.211 8.610 -0.399 RESID 27 (I): N 126.830 126.830 124.025 2.805 RESID 27 (I): HA 4.895 4.895 4.488 0.407 RESID 27 (I): CA 60.856 60.856 60.422 0.434 RESID 27 (I): CB 39.926 39.926 39.700 0.226 RESID 27 (I): H 9.876 9.876 8.460 1.416 RESID 28 (T): N 116.500 116.500 117.850 -1.350 RESID 28 (T): HA 4.811 4.811 4.939 -0.128 RESID 28 (T): CA 59.216 59.216 59.640 -0.424 RESID 28 (T): CB 72.541 72.541 71.394 1.147 RESID 28 (T): H 8.439 8.439 9.208 -0.769 RESID 29 (T): N 112.850 112.850 115.667 -2.817 RESID 29 (T): HA 3.807 3.807 3.929 -0.122 RESID 29 (T): CA 66.516 66.516 66.100 0.416 RESID 29 (T): CB 68.018 68.018 68.159 -0.141 RESID 29 (T): H 9.238 9.238 8.983 0.255 RESID 30 (K): N 121.130 121.130 123.379 -2.249 RESID 30 (K): HA 4.170 4.170 3.996 0.174 RESID 30 (K): CA 59.377 59.377 59.855 -0.478 RESID 30 (K): CB 32.823 32.823 32.024 0.799 RESID 30 (K): H 7.688 7.688 8.287 -0.599 RESID 31 (E): N 121.920 121.920 119.693 2.227 RESID 31 (E): HA 4.062 4.062 4.031 0.031 RESID 31 (E): CA 59.579 59.579 59.444 0.135 RESID 31 (E): CB 29.837 29.837 29.669 0.168 RESID 31 (E): H 7.783 7.783 7.535 0.248 RESID 32 (L): N 120.570 120.570 120.747 -0.177 RESID 32 (L): HA 4.145 4.145 4.089 0.056 RESID 32 (L): CA 58.321 58.321 57.906 0.415 RESID 32 (L): CB 42.697 42.697 42.123 0.573 RESID 32 (L): H 8.705 8.705 8.045 0.660 RESID 33 (G): N 105.720 105.720 105.803 -0.083 RESID 33 (G): H 8.753 8.753 8.548 0.205 RESID 34 (T): N 118.370 118.370 119.123 -0.753 RESID 34 (T): HA 3.961 3.961 3.995 -0.034 RESID 34 (T): CA 67.097 67.097 66.124 0.973 RESID 34 (T): CB 68.869 68.869 68.362 0.507 RESID 34 (T): H 8.071 8.071 8.069 0.002 RESID 35 (V): N 122.170 122.170 121.917 0.253 RESID 35 (V): HA 3.609 3.609 3.806 -0.197 RESID 35 (V): CA 66.538 66.538 64.971 1.567 RESID 35 (V): CB 31.589 31.589 31.560 0.029 RESID 35 (V): H 7.738 7.738 7.494 0.244 RESID 36 (M): N 118.620 118.620 120.589 -1.969 RESID 36 (M): HA 4.043 4.043 4.097 -0.054 RESID 36 (M): CA 59.594 59.594 59.083 0.511 RESID 36 (M): CB 31.850 31.850 32.413 -0.563 RESID 36 (M): H 8.559 8.559 8.487 0.072 RESID 37 (R): N 118.920 118.920 118.618 0.302 RESID 37 (R): HA 4.798 4.798 4.213 0.585 RESID 37 (R): CA 59.518 59.518 59.179 0.339 RESID 37 (R): CB 30.189 30.189 29.918 0.271 RESID 37 (R): H 8.638 8.638 8.119 0.519 RESID 38 (S): N 119.000 119.000 115.809 3.191 RESID 38 (S): HA 4.420 4.420 4.182 0.238 RESID 38 (S): CA 61.682 61.682 61.308 0.374 RESID 38 (S): CB 62.890 62.890 63.013 -0.123 RESID 38 (S): H 7.994 7.994 7.746 0.248 RESID 39 (L): N 120.790 120.790 120.442 0.348 RESID 39 (L): HA 4.498 4.498 4.186 0.312 RESID 39 (L): CA 54.405 54.405 55.029 -0.624 RESID 39 (L): CB 41.979 41.979 41.900 0.079 RESID 39 (L): H 7.426 7.426 7.432 -0.006 RESID 40 (G): N 106.830 106.830 107.404 -0.574 RESID 40 (G): CA 45.713 45.713 45.611 0.102 RESID 40 (G): H 7.896 7.896 7.731 0.165 RESID 41 (Q): N 118.330 118.330 117.850 0.480 RESID 41 (Q): HA 4.503 4.503 4.447 0.056 RESID 41 (Q): CA 54.585 54.585 54.371 0.214 RESID 41 (Q): CB 30.591 30.591 31.653 -1.062 RESID 41 (Q): H 7.865 7.865 7.711 0.154 RESID 42 (N): N 116.490 116.490 118.089 -1.599 RESID 42 (N): HA 5.214 5.214 5.058 0.156 RESID 42 (N): CA 51.351 51.351 51.330 0.021 RESID 42 (N): CB 39.402 39.402 37.934 1.468 RESID 42 (N): H 8.771 8.771 8.612 0.159 RESID 43 (P): HA 4.779 4.779 4.691 0.088 RESID 43 (P): CA 62.475 62.475 62.843 -0.368 RESID 43 (P): CB 32.084 32.084 33.235 -1.151 RESID 44 (T): N 113.050 113.050 112.534 0.516 RESID 44 (T): HA 4.487 4.487 4.610 -0.123 RESID 44 (T): CA 60.565 60.565 59.931 0.634 RESID 44 (T): CB 71.260 71.260 71.517 -0.257 RESID 44 (T): H 8.808 8.808 8.304 0.504 RESID 45 (E): N 120.700 120.700 122.952 -2.252 RESID 45 (E): HA 4.001 4.001 3.964 0.037 RESID 45 (E): CA 60.082 60.082 59.969 0.113 RESID 45 (E): CB 29.129 29.129 29.394 -0.265 RESID 45 (E): H 8.842 8.842 9.056 -0.214 RESID 46 (A): N 120.880 120.880 121.547 -0.667 RESID 46 (A): HA 4.125 4.125 4.156 -0.031 RESID 46 (A): CA 55.125 55.125 54.841 0.284 RESID 46 (A): CB 18.342 18.342 18.026 0.316 RESID 46 (A): H 8.305 8.305 8.309 -0.004 RESID 47 (E): N 118.780 118.780 119.861 -1.081 RESID 47 (E): HA 4.040 4.040 4.033 0.007 RESID 47 (E): CA 59.144 59.144 59.124 0.020 RESID 47 (E): CB 29.886 29.886 29.631 0.254 RESID 47 (E): H 7.736 7.736 7.661 0.075 RESID 48 (L): N 120.120 120.120 120.218 -0.098 RESID 48 (L): HA 4.079 4.079 4.032 0.047 RESID 48 (L): CA 57.955 57.955 57.736 0.219 RESID 48 (L): CB 42.516 42.516 41.828 0.688 RESID 48 (L): H 8.169 8.169 7.908 0.261 RESID 49 (Q): N 118.390 118.390 119.175 -0.785 RESID 49 (Q): HA 3.849 3.849 3.924 -0.075 RESID 49 (Q): CA 58.676 58.676 59.041 -0.365 RESID 49 (Q): CB 28.341 28.341 28.066 0.275 RESID 49 (Q): H 8.235 8.235 8.113 0.122 RESID 50 (D): N 120.090 120.090 120.644 -0.554 RESID 50 (D): HA 4.439 4.439 4.398 0.041 RESID 50 (D): CA 57.643 57.643 56.893 0.750 RESID 50 (D): CB 40.366 40.366 40.703 -0.337 RESID 50 (D): H 8.164 8.164 7.830 0.334 RESID 51 (M): N 119.330 119.330 118.793 0.537 RESID 51 (M): HA 4.021 4.021 4.101 -0.080 RESID 51 (M): CA 59.332 59.332 59.385 -0.053 RESID 51 (M): CB 33.713 33.713 32.912 0.801 RESID 51 (M): H 7.909 7.909 7.458 0.451 RESID 52 (I): N 118.080 118.080 119.250 -1.170 RESID 52 (I): HA 3.581 3.581 3.672 -0.091 RESID 52 (I): CA 64.476 64.476 64.795 -0.319 RESID 52 (I): CB 37.177 37.177 36.958 0.219 RESID 52 (I): H 7.767 7.767 8.098 -0.331 RESID 53 (N): N 117.980 117.980 118.331 -0.351 RESID 53 (N): HA 4.417 4.417 4.481 -0.064 RESID 53 (N): CA 55.988 55.988 55.821 0.167 RESID 53 (N): CB 38.211 38.211 37.751 0.460 RESID 53 (N): H 8.669 8.669 8.370 0.299 RESID 54 (E): N 116.350 116.350 119.342 -2.992 RESID 54 (E): HA 4.066 4.066 4.138 -0.072 RESID 54 (E): CA 58.930 58.930 58.593 0.338 RESID 54 (E): CB 30.404 30.404 30.046 0.358 RESID 54 (E): H 7.566 7.566 7.678 -0.112 RESID 55 (V): N 110.520 110.520 117.363 -6.843 RESID 55 (V): HA 4.366 4.366 4.281 0.085 RESID 55 (V): CA 61.089 61.089 60.833 0.256 RESID 55 (V): CB 33.088 33.088 31.971 1.117 RESID 55 (V): H 7.242 7.242 7.646 -0.404 RESID 56 (D): N 121.390 121.390 121.941 -0.551 RESID 56 (D): HA 4.582 4.582 4.745 -0.163 RESID 56 (D): CA 53.916 53.916 53.541 0.375 RESID 56 (D): CB 40.588 40.588 40.462 0.126 RESID 56 (D): H 7.749 7.749 7.595 0.154 RESID 57 (A): N 131.640 131.640 129.374 2.266 RESID 57 (A): HA 4.247 4.247 4.331 -0.084 RESID 57 (A): CA 54.341 54.341 53.627 0.714 RESID 57 (A): CB 19.800 19.800 19.884 -0.084 RESID 57 (A): H 8.323 8.323 8.128 0.195 RESID 58 (D): N 114.000 114.000 116.381 -2.381 RESID 58 (D): HA 4.682 4.682 4.625 0.057 RESID 58 (D): CA 52.705 52.705 53.170 -0.465 RESID 58 (D): CB 39.931 39.931 40.693 -0.762 RESID 58 (D): H 8.240 8.240 7.940 0.300 RESID 59 (G): N 108.660 108.660 108.715 -0.055 RESID 59 (G): CA 47.306 47.306 46.043 1.263 RESID 59 (G): H 7.635 7.635 8.762 -1.127 RESID 60 (N): N 118.730 118.730 119.452 -0.722 RESID 60 (N): HA 4.658 4.658 4.728 -0.070 RESID 60 (N): CA 52.805 52.805 51.969 0.836 RESID 60 (N): CB 37.716 37.716 38.658 -0.942 RESID 60 (N): H 8.184 8.184 8.996 -0.812 RESID 61 (G): N 113.430 113.430 109.719 3.711 RESID 61 (G): CA 45.753 45.753 46.119 -0.366 RESID 61 (G): H 10.605 10.605 8.601 2.004 RESID 62 (T): N 108.750 108.750 110.086 -1.336 RESID 62 (T): HA 4.874 4.874 4.930 -0.056 RESID 62 (T): CA 59.541 59.541 59.793 -0.252 RESID 62 (T): CB 72.168 72.168 72.474 -0.306 RESID 62 (T): H 7.699 7.699 8.309 -0.610 RESID 63 (I): N 123.510 123.510 122.901 0.609 RESID 63 (I): HA 5.160 5.160 4.663 0.497 RESID 63 (I): CA 59.959 59.959 60.280 -0.321 RESID 63 (I): CB 39.836 39.836 39.754 0.082 RESID 63 (I): H 8.823 8.823 8.094 0.729 RESID 64 (D): N 128.370 128.370 127.862 0.508 RESID 64 (D): HA 5.463 5.463 5.080 0.383 RESID 64 (D): CA 52.257 52.257 53.421 -1.164 RESID 64 (D): CB 42.416 42.416 42.215 0.202 RESID 64 (D): H 8.946 8.946 8.289 0.657 RESID 65 (F): N 118.870 118.870 124.184 -5.314 RESID 65 (F): HA 4.028 4.028 3.685 0.343 RESID 65 (F): CA 63.404 63.404 63.114 0.290 RESID 65 (F): CB 36.123 36.123 36.720 -0.597 RESID 65 (F): H 9.000 9.000 8.394 0.606 RESID 66 (P): HA 3.918 3.918 3.603 0.315 RESID 66 (P): CA 66.799 66.799 65.975 0.824 RESID 66 (P): CB 30.789 30.789 30.965 -0.176 RESID 67 (E): N 117.930 117.930 118.896 -0.966 RESID 67 (E): HA 4.088 4.088 3.937 0.151 RESID 67 (E): CA 58.965 58.965 59.340 -0.375 RESID 67 (E): CB 29.677 29.677 29.244 0.433 RESID 67 (E): H 8.185 8.185 7.686 0.499 RESID 68 (F): N 123.830 123.830 121.241 2.589 RESID 68 (F): HA 3.957 3.957 4.169 -0.212 RESID 68 (F): CA 61.439 61.439 60.812 0.627 RESID 68 (F): CB 40.429 40.429 39.092 1.337 RESID 68 (F): H 8.794 8.794 8.073 0.721 RESID 69 (L): N 119.410 119.410 119.682 -0.272 RESID 69 (L): HA 3.394 3.394 3.454 -0.060 RESID 69 (L): CA 58.042 58.042 57.862 0.180 RESID 69 (L): CB 41.246 41.246 41.241 0.005 RESID 69 (L): H 8.662 8.662 8.043 0.619 RESID 70 (T): N 115.700 115.700 115.538 0.162 RESID 70 (T): HA 3.783 3.783 3.702 0.081 RESID 70 (T): CA 66.623 66.623 66.933 -0.310 RESID 70 (T): CB 68.592 68.592 68.552 0.040 RESID 70 (T): H 7.744 7.744 7.781 -0.037 RESID 71 (M): N 121.350 121.350 121.198 0.152 RESID 71 (M): HA 3.889 3.889 3.858 0.031 RESID 71 (M): CA 58.859 58.859 59.261 -0.402 RESID 71 (M): CB 32.676 32.676 32.448 0.228 RESID 71 (M): H 7.622 7.622 7.347 0.275 RESID 72 (M): N 117.390 117.390 116.713 0.677 RESID 72 (M): HA 3.973 3.973 3.867 0.106 RESID 72 (M): CA 56.030 56.030 58.674 -2.644 RESID 72 (M): CB 30.934 30.934 32.012 -1.078 RESID 72 (M): H 8.066 8.066 7.432 0.634 RESID 73 (A): N 121.670 121.670 120.690 0.980 RESID 73 (A): HA 4.103 4.103 4.231 -0.128 RESID 73 (A): CA 54.517 54.517 53.719 0.798 RESID 73 (A): CB 18.381 18.381 18.618 -0.237 RESID 73 (A): H 8.276 8.276 7.690 0.586 RESID 74 (R): N 117.220 117.220 118.721 -1.501 RESID 74 (R): HA 4.113 4.113 3.923 0.190 RESID 74 (R): CA 58.327 58.327 59.032 -0.705 RESID 74 (R): CB 30.378 30.378 29.866 0.512 RESID 74 (R): H 7.539 7.539 8.016 -0.477 RESID 75 (K): N 119.120 119.120 119.811 -0.691 RESID 75 (K): HA 4.261 4.261 4.004 0.257 RESID 75 (K): CA 56.990 56.990 59.160 -2.170 RESID 75 (K): CB 32.412 32.412 31.895 0.517 RESID 75 (K): H 7.833 7.833 7.353 0.480 RESID 76 (M): N 118.860 118.860 118.418 0.442 RESID 76 (M): HA 4.370 4.370 4.219 0.151 RESID 76 (M): CA 56.700 56.700 57.908 -1.208 RESID 76 (M): CB 32.981 32.981 32.444 0.537 RESID 76 (M): H 8.000 8.000 7.713 0.287 RESID 77 (K): N 120.200 120.200 116.895 3.305 RESID 77 (K): HA 4.352 4.352 4.225 0.127 RESID 77 (K): CA 56.709 56.709 56.190 0.519 RESID 77 (K): CB 33.138 33.138 32.587 0.551 RESID 77 (K): H 7.866 7.866 7.740 0.126 RESID 78 (D): N 121.430 121.430 117.719 3.711 RESID 78 (D): HA 4.691 4.691 4.373 0.318 RESID 78 (D): CA 54.771 54.771 54.980 -0.209 RESID 78 (D): CB 41.222 41.222 39.988 1.234 RESID 78 (D): H 8.250 8.250 8.027 0.223 RESID 79 (T): N 114.390 114.390 112.740 1.650 RESID 79 (T): HA 4.337 4.337 4.263 0.074 RESID 79 (T): CA 62.349 62.349 64.135 -1.786 RESID 79 (T): CB 69.875 69.875 69.210 0.665 RESID 79 (T): H 8.093 8.093 7.881 0.212 RESID 80 (D): N 123.460 123.460 121.666 1.794 RESID 80 (D): HA 4.721 4.721 4.621 0.100 RESID 80 (D): CA 54.655 54.655 55.784 -1.129 RESID 80 (D): CB 41.416 41.416 40.272 1.144 RESID 80 (D): H 8.455 8.455 8.501 -0.046 RESID 81 (S): N 117.440 117.440 115.439 2.001 RESID 81 (S): HA 4.455 4.455 4.079 0.376 RESID 81 (S): CA 59.571 59.571 62.068 -2.497 RESID 81 (S): CB 63.825 63.825 62.745 1.079 RESID 81 (S): H 8.505 8.505 8.620 -0.115 RESID 82 (E): N 122.380 122.380 120.453 1.927 RESID 82 (E): HA 4.185 4.185 3.985 0.200 RESID 82 (E): CA 58.800 58.800 59.777 -0.977 RESID 82 (E): CB 29.660 29.660 28.955 0.705 RESID 82 (E): H 8.508 8.508 8.000 0.508 RESID 83 (E): N 119.670 119.670 120.194 -0.524 RESID 83 (E): HA 4.085 4.085 4.041 0.044 RESID 83 (E): CA 59.576 59.576 59.353 0.223 RESID 83 (E): CB 29.410 29.410 29.299 0.111 RESID 83 (E): H 8.297 8.297 8.070 0.227 RESID 84 (E): N 118.700 118.700 120.112 -1.412 RESID 84 (E): HA 4.135 4.135 4.162 -0.027 RESID 84 (E): CA 59.523 59.523 59.321 0.202 RESID 84 (E): CB 29.607 29.607 29.656 -0.049 RESID 84 (E): H 8.218 8.218 7.881 0.337 RESID 85 (I): N 121.500 121.500 120.221 1.279 RESID 85 (I): HA 3.981 3.981 3.768 0.213 RESID 85 (I): CA 64.941 64.941 65.877 -0.936 RESID 85 (I): CB 37.484 37.484 37.872 -0.388 RESID 85 (I): H 7.980 7.980 8.424 -0.444 RESID 86 (R): N 121.710 121.710 118.542 3.168 RESID 86 (R): HA 4.186 4.186 4.277 -0.091 RESID 86 (R): CA 60.202 60.202 59.642 0.560 RESID 86 (R): CB 30.026 30.026 30.205 -0.179 RESID 86 (R): H 8.471 8.471 7.926 0.545 RESID 87 (E): N 118.710 118.710 119.844 -1.134 RESID 87 (E): HA 4.179 4.179 4.219 -0.040 RESID 87 (E): CA 58.995 58.995 58.731 0.264 RESID 87 (E): CB 29.201 29.201 29.470 -0.269 RESID 87 (E): H 8.211 8.211 8.090 0.121 RESID 88 (A): N 121.910 121.910 121.697 0.213 RESID 88 (A): HA 4.180 4.180 4.248 -0.068 RESID 88 (A): CA 55.275 55.275 55.172 0.103 RESID 88 (A): CB 17.936 17.936 18.323 -0.387 RESID 88 (A): H 8.037 8.037 8.806 -0.769 RESID 89 (F): N 118.790 118.790 119.590 -0.800 RESID 89 (F): HA 3.188 3.188 3.776 -0.588 RESID 89 (F): CA 62.283 62.283 61.272 1.011 RESID 89 (F): CB 39.238 39.238 39.056 0.182 RESID 89 (F): H 8.623 8.623 7.846 0.777 RESID 90 (R): N 115.890 115.890 119.608 -3.718 RESID 90 (R): HA 3.906 3.906 4.158 -0.252 RESID 90 (R): CA 58.950 58.950 59.765 -0.815 RESID 90 (R): CB 30.414 30.414 30.213 0.201 RESID 90 (R): H 7.775 7.775 7.912 -0.137 RESID 91 (V): N 118.320 118.320 117.598 0.722 RESID 91 (V): HA 3.515 3.515 3.765 -0.250 RESID 91 (V): CA 65.726 65.726 65.260 0.466 RESID 91 (V): CB 31.579 31.579 31.582 -0.003 RESID 91 (V): H 7.538 7.538 7.377 0.161 RESID 92 (F): N 115.750 115.750 116.945 -1.195 RESID 92 (F): HA 4.247 4.247 4.144 0.103 RESID 92 (F): CA 60.241 60.241 60.916 -0.675 RESID 92 (F): CB 40.951 40.951 39.336 1.615 RESID 92 (F): H 7.381 7.381 7.998 -0.617 RESID 93 (D): N 116.590 116.590 118.040 -1.450 RESID 93 (D): HA 4.590 4.590 4.832 -0.242 RESID 93 (D): CA 52.466 52.466 52.467 -0.000 RESID 93 (D): CB 38.478 38.478 39.499 -1.021 RESID 93 (D): H 7.900 7.900 7.892 0.008 RESID 94 (K): N 126.160 126.160 123.064 3.096 RESID 94 (K): HA 3.945 3.945 4.162 -0.217 RESID 94 (K): CA 59.072 59.072 57.651 1.421 RESID 94 (K): CB 32.589 32.589 32.497 0.092 RESID 94 (K): H 7.790 7.790 7.791 -0.001 RESID 95 (D): N 114.060 114.060 120.589 -6.529 RESID 95 (D): HA 4.579 4.579 4.511 0.068 RESID 95 (D): CA 53.120 53.120 55.890 -2.770 RESID 95 (D): CB 40.043 40.043 40.743 -0.700 RESID 95 (D): H 8.237 8.237 9.050 -0.813 RESID 96 (G): N 109.410 109.410 106.566 2.844 RESID 96 (G): CA 47.263 47.263 45.765 1.498 RESID 96 (G): H 7.839 7.839 8.905 -1.066 RESID 97 (N): N 119.630 119.630 119.946 -0.316 RESID 97 (N): HA 4.659 4.659 4.691 -0.032 RESID 97 (N): CA 52.681 52.681 52.751 -0.070 RESID 97 (N): CB 38.311 38.311 38.384 -0.073 RESID 97 (N): H 8.377 8.377 8.257 0.120 RESID 98 (G): N 112.970 112.970 107.688 5.282 RESID 98 (G): CA 45.183 45.183 45.581 -0.398 RESID 98 (G): H 10.687 10.687 8.503 2.184 RESID 99 (Y): N 116.080 116.080 118.740 -2.660 RESID 99 (Y): HA 5.065 5.065 5.155 -0.090 RESID 99 (Y): CA 56.198 56.198 57.160 -0.962 RESID 99 (Y): CB 43.110 43.110 41.781 1.329 RESID 99 (Y): H 7.671 7.671 7.964 -0.293 RESID 100 (I): N 127.320 127.320 124.398 2.922 RESID 100 (I): HA 4.780 4.780 4.696 0.084 RESID 100 (I): CA 60.731 60.731 60.547 0.184 RESID 100 (I): CB 39.050 39.050 39.448 -0.398 RESID 100 (I): H 10.163 10.163 8.870 1.293 RESID 101 (S): N 123.810 123.810 122.749 1.061 RESID 101 (S): HA 4.898 4.898 4.883 0.015 RESID 101 (S): CA 55.840 55.840 56.338 -0.498 RESID 101 (S): CB 66.799 66.799 66.413 0.386 RESID 101 (S): H 8.970 8.970 8.252 0.718 RESID 102 (A): N 123.130 123.130 124.207 -1.077 RESID 102 (A): HA 3.927 3.927 3.989 -0.062 RESID 102 (A): CA 56.023 56.023 55.151 0.872 RESID 102 (A): CB 18.139 18.139 18.088 0.051 RESID 102 (A): H 9.269 9.269 8.858 0.411 RESID 103 (A): N 118.460 118.460 120.536 -2.076 RESID 103 (A): HA 4.058 4.058 4.102 -0.044 RESID 103 (A): CA 55.250 55.250 54.803 0.446 RESID 103 (A): CB 18.492 18.492 18.111 0.381 RESID 103 (A): H 8.294 8.294 8.428 -0.134 RESID 104 (E): N 120.070 120.070 119.033 1.037 RESID 104 (E): HA 4.073 4.073 4.016 0.057 RESID 104 (E): CA 59.567 59.567 59.234 0.333 RESID 104 (E): CB 29.262 29.262 29.526 -0.264 RESID 104 (E): H 7.939 7.939 7.719 0.220 RESID 105 (L): N 120.990 120.990 120.057 0.933 RESID 105 (L): HA 4.133 4.133 4.097 0.036 RESID 105 (L): CA 58.618 58.618 58.545 0.073 RESID 105 (L): CB 42.210 42.210 41.926 0.284 RESID 105 (L): H 8.534 8.534 7.548 0.986 RESID 106 (R): N 117.580 117.580 118.071 -0.491 RESID 106 (R): HA 3.832 3.832 3.965 -0.133 RESID 106 (R): CA 60.041 60.041 59.906 0.135 RESID 106 (R): CB 30.648 30.648 30.053 0.595 RESID 106 (R): H 8.667 8.667 7.815 0.852 RESID 107 (H): N 118.880 118.880 119.582 -0.702 RESID 107 (H): HA 4.338 4.338 4.291 0.047 RESID 107 (H): CA 59.771 59.771 59.070 0.701 RESID 107 (H): CB 30.491 30.491 29.708 0.783 RESID 107 (H): H 8.071 8.071 7.678 0.393 RESID 108 (V): N 119.170 119.170 118.804 0.366 RESID 108 (V): HA 3.556 3.556 3.483 0.073 RESID 108 (V): CA 66.580 66.580 66.392 0.188 RESID 108 (V): CB 31.920 31.920 31.156 0.764 RESID 108 (V): H 8.107 8.107 7.580 0.527 RESID 109 (M): N 116.290 116.290 118.148 -1.858 RESID 109 (M): HA 4.326 4.326 4.070 0.256 RESID 109 (M): CA 57.824 57.824 59.553 -1.729 RESID 109 (M): CB 31.052 31.052 32.454 -1.402 RESID 109 (M): H 8.280 8.280 8.242 0.038 RESID 110 (T): N 115.190 115.190 115.729 -0.539 RESID 110 (T): HA 4.166 4.166 3.890 0.276 RESID 110 (T): CA 66.182 66.182 66.748 -0.566 RESID 110 (T): CB 68.951 68.951 68.501 0.450 RESID 110 (T): H 8.244 8.244 8.049 0.195 RESID 111 (N): N 122.310 122.310 119.490 2.820 RESID 111 (N): HA 4.502 4.502 4.504 -0.002 RESID 111 (N): CA 55.931 55.931 55.490 0.441 RESID 111 (N): CB 38.585 38.585 38.273 0.312 RESID 111 (N): H 7.904 7.904 7.703 0.201 RESID 112 (L): N 118.850 118.850 116.333 2.517 RESID 112 (L): HA 4.354 4.354 4.587 -0.233 RESID 112 (L): CA 55.274 55.274 55.176 0.098 RESID 112 (L): CB 42.218 42.218 42.606 -0.388 RESID 112 (L): H 7.873 7.873 7.699 0.174 RESID 113 (G): N 106.700 106.700 108.161 -1.461 RESID 113 (G): CA 45.596 45.596 45.520 0.076 RESID 113 (G): H 7.844 7.844 8.137 -0.293 RESID 114 (E): N 120.140 120.140 117.802 2.338 RESID 114 (E): HA 4.459 4.459 4.417 0.042 RESID 114 (E): CA 55.046 55.046 55.272 -0.226 RESID 114 (E): CB 30.469 30.469 31.079 -0.610 RESID 114 (E): H 7.946 7.946 7.923 0.023 RESID 115 (K): N 124.130 124.130 121.251 2.879 RESID 115 (K): HA 4.394 4.394 4.165 0.229 RESID 115 (K): CA 55.794 55.794 57.049 -1.255 RESID 115 (K): CB 32.191 32.191 32.862 -0.671 RESID 115 (K): H 8.646 8.646 8.338 0.308 RESID 116 (L): N 124.840 124.840 126.531 -1.691 RESID 116 (L): HA 4.793 4.793 4.769 0.024 RESID 116 (L): CA 54.127 54.127 53.396 0.731 RESID 116 (L): CB 44.934 44.934 43.911 1.023 RESID 116 (L): H 8.097 8.097 8.193 -0.096 RESID 117 (T): N 114.690 114.690 110.450 4.240 RESID 117 (T): HA 4.492 4.492 4.498 -0.006 RESID 117 (T): CA 60.751 60.751 60.585 0.166 RESID 117 (T): CB 71.303 71.303 70.671 0.632 RESID 117 (T): H 9.252 9.252 7.896 1.356 RESID 118 (D): N 121.130 121.130 122.572 -1.442 RESID 118 (D): HA 4.232 4.232 4.275 -0.043 RESID 118 (D): CA 58.080 58.080 57.504 0.576 RESID 118 (D): CB 39.870 39.870 40.760 -0.890 RESID 118 (D): H 8.936 8.936 8.886 0.050 RESID 119 (E): N 119.110 119.110 119.074 0.036 RESID 119 (E): HA 4.117 4.117 4.023 0.094 RESID 119 (E): CA 60.043 60.043 59.819 0.224 RESID 119 (E): CB 29.135 29.135 29.510 -0.375 RESID 119 (E): H 8.715 8.715 8.638 0.077 RESID 120 (E): N 120.680 120.680 118.698 1.982 RESID 120 (E): HA 4.062 4.062 4.104 -0.042 RESID 120 (E): CA 59.138 59.138 59.242 -0.104 RESID 120 (E): CB 30.420 30.420 29.632 0.788 RESID 120 (E): H 7.809 7.809 7.603 0.206 RESID 121 (V): N 120.660 120.660 118.785 1.875 RESID 121 (V): HA 3.637 3.637 3.783 -0.146 RESID 121 (V): CA 67.003 67.003 65.386 1.617 RESID 121 (V): CB 31.463 31.463 31.338 0.125 RESID 121 (V): H 8.079 8.079 7.821 0.258 RESID 122 (D): N 119.590 119.590 120.787 -1.197 RESID 122 (D): HA 4.349 4.349 4.320 0.029 RESID 122 (D): CA 57.718 57.718 57.793 -0.075 RESID 122 (D): CB 40.593 40.593 40.810 -0.217 RESID 122 (D): H 8.124 8.124 8.676 -0.552 RESID 123 (E): N 119.760 119.760 119.131 0.629 RESID 123 (E): HA 4.051 4.051 3.986 0.065 RESID 123 (E): CA 59.144 59.144 58.941 0.204 RESID 123 (E): CB 29.161 29.161 29.541 -0.380 RESID 123 (E): H 8.034 8.034 8.060 -0.026 RESID 124 (M): N 119.580 119.580 120.401 -0.821 RESID 124 (M): HA 4.024 4.024 4.147 -0.123 RESID 124 (M): CA 59.353 59.353 58.983 0.370 RESID 124 (M): CB 33.497 33.497 32.796 0.701 RESID 124 (M): H 7.871 7.871 7.292 0.579 RESID 125 (I): N 118.210 118.210 119.260 -1.050 RESID 125 (I): HA 3.524 3.524 3.633 -0.109 RESID 125 (I): CA 63.855 63.855 64.969 -1.114 RESID 125 (I): CB 36.457 36.457 37.154 -0.697 RESID 125 (I): H 7.953 7.953 7.606 0.347 RESID 126 (R): N 118.420 118.420 120.166 -1.746 RESID 126 (R): HA 4.038 4.038 3.951 0.087 RESID 126 (R): CA 59.809 59.809 59.611 0.198 RESID 126 (R): CB 30.311 30.311 30.108 0.203 RESID 126 (R): H 8.228 8.228 7.665 0.563 RESID 127 (E): N 115.830 115.830 118.817 -2.987 RESID 127 (E): HA 4.026 4.026 4.121 -0.095 RESID 127 (E): CA 58.489 58.489 58.733 -0.243 RESID 127 (E): CB 29.435 29.435 29.710 -0.275 RESID 127 (E): H 7.950 7.950 7.761 0.190 RESID 128 (A): N 119.010 119.010 119.016 -0.006 RESID 128 (A): HA 4.444 4.444 4.355 0.089 RESID 128 (A): CA 52.125 52.125 52.010 0.115 RESID 128 (A): CB 21.322 21.322 19.618 1.704 RESID 128 (A): H 7.386 7.386 7.450 -0.064 RESID 129 (D): N 117.790 117.790 119.410 -1.620 RESID 129 (D): HA 4.516 4.516 4.676 -0.160 RESID 129 (D): CA 54.190 54.190 53.837 0.353 RESID 129 (D): CB 40.587 40.587 39.858 0.730 RESID 129 (D): H 7.913 7.913 7.658 0.255 RESID 130 (I): N 127.770 127.770 123.653 4.117 RESID 130 (I): HA 3.938 3.938 4.041 -0.103 RESID 130 (I): CA 63.431 63.431 62.647 0.784 RESID 130 (I): CB 38.748 38.748 38.533 0.215 RESID 130 (I): H 8.332 8.332 7.957 0.375 RESID 131 (D): N 116.680 116.680 119.338 -2.658 RESID 131 (D): HA 4.493 4.493 4.517 -0.024 RESID 131 (D): CA 53.734 53.734 54.577 -0.843 RESID 131 (D): CB 40.062 40.062 41.267 -1.205 RESID 131 (D): H 8.371 8.371 9.122 -0.751 RESID 132 (G): N 108.680 108.680 108.826 -0.146 RESID 132 (G): CA 47.587 47.587 45.389 2.198 RESID 132 (G): H 7.636 7.636 8.106 -0.470 RESID 133 (D): N 120.930 120.930 120.994 -0.064 RESID 133 (D): HA 4.530 4.530 4.562 -0.032 RESID 133 (D): CA 53.845 53.845 53.418 0.427 RESID 133 (D): CB 40.322 40.322 40.810 -0.489 RESID 133 (D): H 8.378 8.378 8.753 -0.375 RESID 134 (G): N 112.990 112.990 109.091 3.899 RESID 134 (G): CA 45.855 45.855 45.525 0.330 RESID 134 (G): H 10.401 10.401 8.040 2.361 RESID 135 (Q): N 115.490 115.490 117.306 -1.816 RESID 135 (Q): HA 4.887 4.887 4.677 0.210 RESID 135 (Q): CA 53.289 53.289 53.936 -0.647 RESID 135 (Q): CB 32.515 32.515 33.565 -1.050 RESID 135 (Q): H 8.007 8.007 8.579 -0.572 RESID 136 (V): N 125.480 125.480 122.291 3.189 RESID 136 (V): HA 5.213 5.213 4.661 0.552 RESID 136 (V): CA 61.784 61.784 61.267 0.517 RESID 136 (V): CB 33.839 33.839 32.262 1.577 RESID 136 (V): H 9.167 9.167 8.072 1.095 RESID 137 (N): N 129.140 129.140 125.372 3.768 RESID 137 (N): HA 5.288 5.288 5.070 0.218 RESID 137 (N): CA 51.176 51.176 50.717 0.459 RESID 137 (N): CB 38.446 38.446 40.082 -1.636 RESID 137 (N): H 9.576 9.576 8.000 1.576 RESID 138 (Y): N 118.600 118.600 120.562 -1.962 RESID 138 (Y): HA 3.456 3.456 4.077 -0.621 RESID 138 (Y): CA 62.842 62.842 63.958 -1.116 RESID 138 (Y): CB 37.805 37.805 38.106 -0.301 RESID 138 (Y): H 8.464 8.464 8.739 -0.275 RESID 139 (E): N 118.470 118.470 118.948 -0.478 RESID 139 (E): HA 3.686 3.686 3.932 -0.246 RESID 139 (E): CA 60.456 60.456 60.571 -0.115 RESID 139 (E): CB 29.008 29.008 28.887 0.121 RESID 139 (E): H 8.152 8.152 8.914 -0.762 RESID 140 (E): N 119.970 119.970 120.103 -0.133 RESID 140 (E): HA 4.025 4.025 4.079 -0.054 RESID 140 (E): CA 58.655 58.655 59.075 -0.420 RESID 140 (E): CB 29.868 29.868 29.447 0.421 RESID 140 (E): H 8.815 8.815 8.209 0.606 RESID 141 (F): N 124.860 124.860 121.818 3.042 RESID 141 (F): HA 4.000 4.000 4.220 -0.220 RESID 141 (F): CA 61.733 61.733 61.438 0.295 RESID 141 (F): CB 40.089 40.089 39.245 0.844 RESID 141 (F): H 8.927 8.927 8.829 0.098 RESID 142 (V): N 119.400 119.400 118.999 0.401 RESID 142 (V): HA 3.152 3.152 3.546 -0.394 RESID 142 (V): CA 67.139 67.139 65.726 1.413 RESID 142 (V): CB 31.622 31.622 31.037 0.585 RESID 142 (V): H 8.635 8.635 8.835 -0.200 RESID 143 (Q): N 118.420 118.420 117.510 0.910 RESID 143 (Q): HA 3.902 3.902 3.973 -0.071 RESID 143 (Q): CA 58.894 58.894 58.155 0.739 RESID 143 (Q): CB 28.186 28.186 28.468 -0.282 RESID 143 (Q): H 7.516 7.516 8.096 -0.580 RESID 144 (M): N 119.410 119.410 116.960 2.450 RESID 144 (M): HA 4.113 4.113 4.073 0.040 RESID 144 (M): CA 58.360 58.360 58.156 0.204 RESID 144 (M): CB 33.188 33.188 32.941 0.247 RESID 144 (M): H 7.867 7.867 8.121 -0.254 RESID 145 (M): N 114.770 114.770 114.629 0.141 RESID 145 (M): HA 4.263 4.263 4.233 0.030 RESID 145 (M): CA 55.607 55.607 58.026 -2.420 RESID 145 (M): CB 32.224 32.224 33.106 -0.882 RESID 145 (M): H 7.796 7.796 7.394 0.402 RESID 146 (T): N 111.500 111.500 116.661 -5.161 RESID 146 (T): HA 4.325 4.325 4.163 0.162 RESID 146 (T): CA 62.420 62.420 62.685 -0.265 RESID 146 (T): CB 70.327 70.327 66.330 3.997 RESID 146 (T): H 7.591 7.591 7.941 -0.350 RESID 147 (A): N 127.110 127.110 124.928 2.182 RESID 147 (A): HA 4.319 4.319 4.587 -0.268 RESID 147 (A): CA 52.991 52.991 51.041 1.950 RESID 147 (A): CB 19.162 19.162 20.841 -1.679 RESID 147 (A): H 7.827 7.827 8.238 -0.411 N HA C CA CB H RESID 3 (Q): 1.477 0.294 ----- -1.294 1.179 0.489 RESID 4 (L): 1.913 0.326 ----- -0.682 0.776 0.520 RESID 5 (T): 1.278 -0.023 ----- 1.091 -0.283 0.852 RESID 6 (E): -2.626 -0.006 ----- 0.696 0.656 0.070 RESID 7 (E): 0.510 0.014 ----- 1.211 -0.013 0.185 RESID 8 (Q): 2.180 -0.165 ----- 0.469 0.793 0.317 RESID 9 (I): -0.059 0.074 ----- 1.395 0.318 1.015 RESID 10 (A): -0.455 0.216 ----- 0.267 0.191 0.482 RESID 11 (E): 0.481 0.135 ----- 0.299 -0.367 0.344 RESID 12 (F): 3.215 0.253 ----- 2.004 -0.777 1.256 RESID 13 (K): 1.845 -0.051 ----- -0.267 -0.229 0.746 RESID 14 (E): 1.258 0.054 ----- 0.140 -0.157 0.121 RESID 15 (A): 0.793 0.138 ----- 0.347 -0.440 0.487 RESID 16 (F): -0.159 -0.629 ----- 1.625 0.506 0.343 RESID 17 (S): -0.808 0.167 ----- 0.762 0.220 0.064 RESID 18 (L): -0.300 0.001 ----- 0.036 -0.489 0.129 RESID 19 (F): -0.136 0.073 ----- -0.688 2.577 -0.138 RESID 20 (D): -1.134 -0.096 ----- -0.205 0.013 0.360 RESID 21 (K): 0.382 -0.011 ----- -0.009 0.240 -0.120 RESID 22 (D): -3.714 0.155 ----- -2.935 -1.209 -0.658 RESID 23 (G): 1.754 ----- ----- 1.443 ----- -0.221 RESID 24 (D): -0.216 -0.041 ----- 0.906 0.322 0.444 RESID 25 (G): 4.206 ----- ----- -0.132 ----- 2.369 RESID 26 (T): 2.070 0.082 ----- 0.040 0.175 -0.399 RESID 27 (I): 2.805 0.407 ----- 0.434 0.226 1.416 RESID 28 (T): -1.350 -0.128 ----- -0.424 1.147 -0.769 RESID 29 (T): -2.817 -0.122 ----- 0.416 -0.141 0.255 RESID 30 (K): -2.249 0.174 ----- -0.478 0.799 -0.599 RESID 31 (E): 2.227 0.031 ----- 0.135 0.168 0.248 RESID 32 (L): -0.177 0.056 ----- 0.415 0.573 0.660 RESID 33 (G): -0.083 ----- ----- ----- ----- 0.205 RESID 34 (T): -0.753 -0.034 ----- 0.973 0.507 0.002 RESID 35 (V): 0.253 -0.197 ----- 1.567 0.029 0.244 RESID 36 (M): -1.969 -0.054 ----- 0.511 -0.563 0.072 RESID 37 (R): 0.302 0.585 ----- 0.339 0.271 0.519 RESID 38 (S): 3.191 0.238 ----- 0.374 -0.123 0.248 RESID 39 (L): 0.348 0.312 ----- -0.624 0.079 -0.006 RESID 40 (G): -0.574 ----- ----- 0.102 ----- 0.165 RESID 41 (Q): 0.480 0.056 ----- 0.214 -1.062 0.154 RESID 42 (N): -1.599 0.156 ----- 0.021 1.468 0.159 RESID 43 (P): ----- 0.088 ----- -0.368 -1.151 ----- RESID 44 (T): 0.516 -0.123 ----- 0.634 -0.257 0.504 RESID 45 (E): -2.252 0.037 ----- 0.113 -0.265 -0.214 RESID 46 (A): -0.667 -0.031 ----- 0.284 0.316 -0.004 RESID 47 (E): -1.081 0.007 ----- 0.020 0.254 0.075 RESID 48 (L): -0.098 0.047 ----- 0.219 0.688 0.261 RESID 49 (Q): -0.785 -0.075 ----- -0.365 0.275 0.122 RESID 50 (D): -0.554 0.041 ----- 0.750 -0.337 0.334 RESID 51 (M): 0.537 -0.080 ----- -0.053 0.801 0.451 RESID 52 (I): -1.170 -0.091 ----- -0.319 0.219 -0.331 RESID 53 (N): -0.351 -0.064 ----- 0.167 0.460 0.299 RESID 54 (E): -2.992 -0.072 ----- 0.338 0.358 -0.112 RESID 55 (V): -6.843 0.085 ----- 0.256 1.117 -0.404 RESID 56 (D): -0.551 -0.163 ----- 0.375 0.126 0.154 RESID 57 (A): 2.266 -0.084 ----- 0.714 -0.084 0.195 RESID 58 (D): -2.381 0.057 ----- -0.465 -0.762 0.300 RESID 59 (G): -0.055 ----- ----- 1.263 ----- -1.127 RESID 60 (N): -0.722 -0.070 ----- 0.836 -0.942 -0.812 RESID 61 (G): 3.711 ----- ----- -0.366 ----- 2.004 RESID 62 (T): -1.336 -0.056 ----- -0.252 -0.306 -0.610 RESID 63 (I): 0.609 0.497 ----- -0.321 0.082 0.729 RESID 64 (D): 0.508 0.383 ----- -1.164 0.202 0.657 RESID 65 (F): -5.314 0.343 ----- 0.290 -0.597 0.606 RESID 66 (P): ----- 0.315 ----- 0.824 -0.176 ----- RESID 67 (E): -0.966 0.151 ----- -0.375 0.433 0.499 RESID 68 (F): 2.589 -0.212 ----- 0.627 1.337 0.721 RESID 69 (L): -0.272 -0.060 ----- 0.180 0.005 0.619 RESID 70 (T): 0.162 0.081 ----- -0.310 0.040 -0.037 RESID 71 (M): 0.152 0.031 ----- -0.402 0.228 0.275 RESID 72 (M): 0.677 0.106 ----- -2.644 -1.078 0.634 RESID 73 (A): 0.980 -0.128 ----- 0.798 -0.237 0.586 RESID 74 (R): -1.501 0.190 ----- -0.705 0.512 -0.477 RESID 75 (K): -0.691 0.257 ----- -2.170 0.517 0.480 RESID 76 (M): 0.442 0.151 ----- -1.208 0.537 0.287 RESID 77 (K): 3.305 0.127 ----- 0.519 0.551 0.126 RESID 78 (D): 3.711 0.318 ----- -0.209 1.234 0.223 RESID 79 (T): 1.650 0.074 ----- -1.786 0.665 0.212 RESID 80 (D): 1.794 0.100 ----- -1.129 1.144 -0.046 RESID 81 (S): 2.001 0.376 ----- -2.497 1.079 -0.115 RESID 82 (E): 1.927 0.200 ----- -0.977 0.705 0.508 RESID 83 (E): -0.524 0.044 ----- 0.223 0.111 0.227 RESID 84 (E): -1.412 -0.027 ----- 0.202 -0.049 0.337 RESID 85 (I): 1.279 0.213 ----- -0.936 -0.388 -0.444 RESID 86 (R): 3.168 -0.091 ----- 0.560 -0.179 0.545 RESID 87 (E): -1.134 -0.040 ----- 0.264 -0.269 0.121 RESID 88 (A): 0.213 -0.068 ----- 0.103 -0.387 -0.769 RESID 89 (F): -0.800 -0.588 ----- 1.011 0.182 0.777 RESID 90 (R): -3.718 -0.252 ----- -0.815 0.201 -0.137 RESID 91 (V): 0.722 -0.250 ----- 0.466 -0.003 0.161 RESID 92 (F): -1.195 0.103 ----- -0.675 1.615 -0.617 RESID 93 (D): -1.450 -0.242 ----- -0.000 -1.021 0.008 RESID 94 (K): 3.096 -0.217 ----- 1.421 0.092 -0.001 RESID 95 (D): -6.529 0.068 ----- -2.770 -0.700 -0.813 RESID 96 (G): 2.844 ----- ----- 1.498 ----- -1.066 RESID 97 (N): -0.316 -0.032 ----- -0.070 -0.073 0.120 RESID 98 (G): 5.282 ----- ----- -0.398 ----- 2.184 RESID 99 (Y): -2.660 -0.090 ----- -0.962 1.329 -0.293 RESID 100 (I): 2.922 0.084 ----- 0.184 -0.398 1.293 RESID 101 (S): 1.061 0.015 ----- -0.498 0.386 0.718 RESID 102 (A): -1.077 -0.062 ----- 0.872 0.051 0.411 RESID 103 (A): -2.076 -0.044 ----- 0.446 0.381 -0.134 RESID 104 (E): 1.037 0.057 ----- 0.333 -0.264 0.220 RESID 105 (L): 0.933 0.036 ----- 0.073 0.284 0.986 RESID 106 (R): -0.491 -0.133 ----- 0.135 0.595 0.852 RESID 107 (H): -0.702 0.047 ----- 0.701 0.783 0.393 RESID 108 (V): 0.366 0.073 ----- 0.188 0.764 0.527 RESID 109 (M): -1.858 0.256 ----- -1.729 -1.402 0.038 RESID 110 (T): -0.539 0.276 ----- -0.566 0.450 0.195 RESID 111 (N): 2.820 -0.002 ----- 0.441 0.312 0.201 RESID 112 (L): 2.517 -0.233 ----- 0.098 -0.388 0.174 RESID 113 (G): -1.461 ----- ----- 0.076 ----- -0.293 RESID 114 (E): 2.338 0.042 ----- -0.226 -0.610 0.023 RESID 115 (K): 2.879 0.229 ----- -1.255 -0.671 0.308 RESID 116 (L): -1.691 0.024 ----- 0.731 1.023 -0.096 RESID 117 (T): 4.240 -0.006 ----- 0.166 0.632 1.356 RESID 118 (D): -1.442 -0.043 ----- 0.576 -0.890 0.050 RESID 119 (E): 0.036 0.094 ----- 0.224 -0.375 0.077 RESID 120 (E): 1.982 -0.042 ----- -0.104 0.788 0.206 RESID 121 (V): 1.875 -0.146 ----- 1.617 0.125 0.258 RESID 122 (D): -1.197 0.029 ----- -0.075 -0.217 -0.552 RESID 123 (E): 0.629 0.065 ----- 0.204 -0.380 -0.026 RESID 124 (M): -0.821 -0.123 ----- 0.370 0.701 0.579 RESID 125 (I): -1.050 -0.109 ----- -1.114 -0.697 0.347 RESID 126 (R): -1.746 0.087 ----- 0.198 0.203 0.563 RESID 127 (E): -2.987 -0.095 ----- -0.243 -0.275 0.190 RESID 128 (A): -0.006 0.089 ----- 0.115 1.704 -0.064 RESID 129 (D): -1.620 -0.160 ----- 0.353 0.730 0.255 RESID 130 (I): 4.117 -0.103 ----- 0.784 0.215 0.375 RESID 131 (D): -2.658 -0.024 ----- -0.843 -1.205 -0.751 RESID 132 (G): -0.146 ----- ----- 2.198 ----- -0.470 RESID 133 (D): -0.064 -0.032 ----- 0.427 -0.489 -0.375 RESID 134 (G): 3.899 ----- ----- 0.330 ----- 2.361 RESID 135 (Q): -1.816 0.210 ----- -0.647 -1.050 -0.572 RESID 136 (V): 3.189 0.552 ----- 0.517 1.577 1.095 RESID 137 (N): 3.768 0.218 ----- 0.459 -1.636 1.576 RESID 138 (Y): -1.962 -0.621 ----- -1.116 -0.301 -0.275 RESID 139 (E): -0.478 -0.246 ----- -0.115 0.121 -0.762 RESID 140 (E): -0.133 -0.054 ----- -0.420 0.421 0.606 RESID 141 (F): 3.042 -0.220 ----- 0.295 0.844 0.098 RESID 142 (V): 0.401 -0.394 ----- 1.413 0.585 -0.200 RESID 143 (Q): 0.910 -0.071 ----- 0.739 -0.282 -0.580 RESID 144 (M): 2.450 0.040 ----- 0.204 0.247 -0.254 RESID 145 (M): 0.141 0.030 ----- -2.420 -0.882 0.402 RESID 146 (T): -5.161 0.162 ----- -0.265 3.997 -0.350 RESID 147 (A): 2.182 -0.268 ----- 1.950 -1.679 -0.411 DATA CS_STAT_INFO N RMS: 2.120 ppm Count: 143 Average Difference: -0.155 +/- 2.122 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 157 Average Difference: -0.045 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.901 ppm Count: 145 Average Difference: -0.051 +/- 0.903 ppm DATA CS_STAT_INFO CB RMS: 0.789 ppm Count: 135 Average Difference: -0.146 +/- 0.778 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 143 Average Difference: -0.213 +/- 0.598 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.654 4.654 4.690 -0.036 RESID 2 (D): CA 54.799 54.799 54.039 0.760 RESID 2 (D): CB 41.496 41.496 40.286 1.210 RESID 3 (Q): N 119.900 119.900 120.119 -0.219 RESID 3 (Q): HA 4.399 4.399 4.396 0.003 RESID 3 (Q): CA 55.646 55.646 55.675 -0.029 RESID 3 (Q): CB 29.996 29.996 29.703 0.293 RESID 3 (Q): H 8.385 8.385 8.052 0.333 RESID 4 (L): N 123.270 123.270 119.553 3.717 RESID 4 (L): HA 4.681 4.681 4.654 0.027 RESID 4 (L): CA 54.516 54.516 54.103 0.413 RESID 4 (L): CB 43.666 43.666 45.440 -1.774 RESID 4 (L): H 8.351 8.351 7.438 0.913 RESID 5 (T): N 113.150 113.150 111.639 1.511 RESID 5 (T): HA 4.479 4.479 4.647 -0.168 RESID 5 (T): CA 60.553 60.553 59.936 0.617 RESID 5 (T): CB 71.232 71.232 70.958 0.274 RESID 5 (T): H 8.764 8.764 8.064 0.700 RESID 6 (E): N 120.490 120.490 122.567 -2.077 RESID 6 (E): HA 3.994 3.994 4.023 -0.029 RESID 6 (E): CA 60.091 60.091 59.468 0.623 RESID 6 (E): CB 29.307 29.307 28.769 0.538 RESID 6 (E): H 9.066 9.066 9.021 0.045 RESID 7 (E): N 119.640 119.640 119.361 0.279 RESID 7 (E): HA 4.081 4.081 4.070 0.011 RESID 7 (E): CA 60.055 60.055 59.094 0.961 RESID 7 (E): CB 29.194 29.194 29.235 -0.041 RESID 7 (E): H 8.769 8.769 8.661 0.108 RESID 8 (Q): N 120.420 120.420 118.248 2.172 RESID 8 (Q): HA 3.857 3.857 4.229 -0.372 RESID 8 (Q): CA 58.691 58.691 58.115 0.576 RESID 8 (Q): CB 29.295 29.295 28.634 0.661 RESID 8 (Q): H 7.779 7.779 7.536 0.243 RESID 9 (I): N 119.530 119.530 120.128 -0.598 RESID 9 (I): HA 3.699 3.699 3.891 -0.192 RESID 9 (I): CA 66.284 66.284 65.128 1.156 RESID 9 (I): CB 37.882 37.882 37.588 0.294 RESID 9 (I): H 8.391 8.391 7.518 0.873 RESID 10 (A): N 121.270 121.270 121.815 -0.545 RESID 10 (A): HA 4.140 4.140 3.972 0.168 RESID 10 (A): CA 55.569 55.569 55.397 0.172 RESID 10 (A): CB 17.977 17.977 17.863 0.114 RESID 10 (A): H 8.040 8.040 7.687 0.353 RESID 11 (E): N 119.830 119.830 119.584 0.246 RESID 11 (E): HA 4.159 4.159 3.957 0.202 RESID 11 (E): CA 59.438 59.438 59.219 0.219 RESID 11 (E): CB 29.098 29.098 29.472 -0.374 RESID 11 (E): H 7.841 7.841 7.694 0.147 RESID 12 (F): N 120.250 120.250 117.622 2.628 RESID 12 (F): HA 5.033 5.033 4.724 0.309 RESID 12 (F): CA 59.113 59.113 59.293 -0.180 RESID 12 (F): CB 37.727 37.727 39.045 -1.318 RESID 12 (F): H 8.641 8.641 7.850 0.791 RESID 13 (K): N 123.680 123.680 121.574 2.106 RESID 13 (K): HA 4.038 4.038 4.003 0.035 RESID 13 (K): CA 60.228 60.228 60.537 -0.309 RESID 13 (K): CB 32.020 32.020 32.186 -0.166 RESID 13 (K): H 9.273 9.273 8.868 0.405 RESID 14 (E): N 120.480 120.480 119.152 1.328 RESID 14 (E): HA 4.150 4.150 4.063 0.087 RESID 14 (E): CA 59.283 59.283 59.393 -0.110 RESID 14 (E): CB 29.163 29.163 29.656 -0.493 RESID 14 (E): H 7.873 7.873 7.854 0.019 RESID 15 (A): N 122.590 122.590 121.890 0.700 RESID 15 (A): HA 4.285 4.285 4.194 0.091 RESID 15 (A): CA 55.370 55.370 54.819 0.551 RESID 15 (A): CB 18.190 18.190 18.778 -0.588 RESID 15 (A): H 8.045 8.045 7.511 0.534 RESID 16 (F): N 119.110 119.110 119.720 -0.610 RESID 16 (F): HA 3.314 3.314 4.038 -0.724 RESID 16 (F): CA 62.091 62.091 60.702 1.389 RESID 16 (F): CB 39.813 39.813 39.443 0.370 RESID 16 (F): H 8.804 8.804 8.827 -0.023 RESID 17 (S): N 113.200 113.200 113.795 -0.595 RESID 17 (S): HA 4.139 4.139 4.011 0.128 RESID 17 (S): CA 61.542 61.542 61.060 0.482 RESID 17 (S): CB 63.424 63.424 63.168 0.256 RESID 17 (S): H 8.083 8.083 8.087 -0.004 RESID 18 (L): N 120.840 120.840 121.015 -0.175 RESID 18 (L): HA 3.981 3.981 3.965 0.016 RESID 18 (L): CA 57.258 57.258 57.440 -0.182 RESID 18 (L): CB 41.565 41.565 42.164 -0.599 RESID 18 (L): H 7.436 7.436 7.286 0.150 RESID 19 (F): N 114.020 114.020 115.544 -1.524 RESID 19 (F): HA 4.237 4.237 4.104 0.133 RESID 19 (F): CA 59.258 59.258 60.507 -1.249 RESID 19 (F): CB 41.732 41.732 38.959 2.773 RESID 19 (F): H 7.180 7.180 7.522 -0.342 RESID 20 (D): N 117.440 117.440 118.293 -0.853 RESID 20 (D): HA 4.579 4.579 4.548 0.031 RESID 20 (D): CA 52.295 52.295 52.779 -0.484 RESID 20 (D): CB 39.167 39.167 39.430 -0.263 RESID 20 (D): H 7.844 7.844 7.440 0.404 RESID 21 (K): N 124.410 124.410 124.582 -0.172 RESID 21 (K): HA 3.990 3.990 3.982 0.008 RESID 21 (K): CA 58.379 58.379 58.522 -0.143 RESID 21 (K): CB 32.623 32.623 32.258 0.365 RESID 21 (K): H 7.728 7.728 7.935 -0.207 RESID 22 (D): N 114.060 114.060 117.345 -3.285 RESID 22 (D): HA 4.625 4.625 4.477 0.148 RESID 22 (D): CA 52.921 52.921 55.591 -2.670 RESID 22 (D): CB 39.728 39.728 40.931 -1.203 RESID 22 (D): H 8.095 8.095 8.985 -0.890 RESID 23 (G): N 109.390 109.390 107.694 1.696 RESID 23 (G): CA 47.250 47.250 46.008 1.242 RESID 23 (G): H 7.717 7.717 7.821 -0.104 RESID 24 (D): N 120.860 120.860 119.678 1.182 RESID 24 (D): HA 4.564 4.564 4.606 -0.042 RESID 24 (D): CA 53.918 53.918 52.620 1.298 RESID 24 (D): CB 40.569 40.569 40.072 0.498 RESID 24 (D): H 8.472 8.472 8.154 0.318 RESID 25 (G): N 113.090 113.090 109.195 3.895 RESID 25 (G): CA 45.542 45.542 45.996 -0.454 RESID 25 (G): H 10.619 10.619 8.347 2.272 RESID 26 (T): N 112.600 112.600 111.265 1.335 RESID 26 (T): HA 5.391 5.391 5.235 0.156 RESID 26 (T): CA 59.883 59.883 59.840 0.042 RESID 26 (T): CB 72.786 72.786 72.138 0.648 RESID 26 (T): H 8.211 8.211 8.655 -0.444 RESID 27 (I): N 126.830 126.830 123.720 3.110 RESID 27 (I): HA 4.895 4.895 4.544 0.351 RESID 27 (I): CA 60.856 60.856 60.289 0.566 RESID 27 (I): CB 39.926 39.926 39.758 0.168 RESID 27 (I): H 9.876 9.876 8.344 1.532 RESID 28 (T): N 116.500 116.500 116.886 -0.386 RESID 28 (T): HA 4.811 4.811 4.998 -0.187 RESID 28 (T): CA 59.216 59.216 59.669 -0.453 RESID 28 (T): CB 72.541 72.541 71.791 0.750 RESID 28 (T): H 8.439 8.439 9.263 -0.824 RESID 29 (T): N 112.850 112.850 114.533 -1.683 RESID 29 (T): HA 3.807 3.807 3.883 -0.076 RESID 29 (T): CA 66.516 66.516 66.531 -0.015 RESID 29 (T): CB 68.018 68.018 68.503 -0.485 RESID 29 (T): H 9.238 9.238 9.022 0.216 RESID 30 (K): N 121.130 121.130 122.654 -1.524 RESID 30 (K): HA 4.170 4.170 3.988 0.182 RESID 30 (K): CA 59.377 59.377 59.481 -0.104 RESID 30 (K): CB 32.823 32.823 32.129 0.694 RESID 30 (K): H 7.688 7.688 8.261 -0.573 RESID 31 (E): N 121.920 121.920 119.682 2.238 RESID 31 (E): HA 4.062 4.062 4.031 0.031 RESID 31 (E): CA 59.579 59.579 59.378 0.201 RESID 31 (E): CB 29.837 29.837 29.672 0.165 RESID 31 (E): H 7.783 7.783 7.536 0.247 RESID 32 (L): N 120.570 120.570 121.024 -0.454 RESID 32 (L): HA 4.145 4.145 4.080 0.065 RESID 32 (L): CA 58.321 58.321 58.088 0.233 RESID 32 (L): CB 42.697 42.697 42.107 0.590 RESID 32 (L): H 8.705 8.705 8.101 0.604 RESID 33 (G): N 105.720 105.720 105.870 -0.150 RESID 33 (G): H 8.753 8.753 8.280 0.473 RESID 34 (T): N 118.370 118.370 118.770 -0.400 RESID 34 (T): HA 3.961 3.961 4.031 -0.070 RESID 34 (T): CA 67.097 67.097 66.423 0.674 RESID 34 (T): CB 68.869 68.869 68.380 0.489 RESID 34 (T): H 8.071 8.071 7.955 0.116 RESID 35 (V): N 122.170 122.170 122.418 -0.248 RESID 35 (V): HA 3.609 3.609 3.890 -0.281 RESID 35 (V): CA 66.538 66.538 64.921 1.617 RESID 35 (V): CB 31.589 31.589 31.342 0.247 RESID 35 (V): H 7.738 7.738 7.653 0.085 RESID 36 (M): N 118.620 118.620 118.937 -0.317 RESID 36 (M): HA 4.043 4.043 4.157 -0.114 RESID 36 (M): CA 59.594 59.594 58.683 0.911 RESID 36 (M): CB 31.850 31.850 32.421 -0.571 RESID 36 (M): H 8.559 8.559 8.678 -0.119 RESID 37 (R): N 118.920 118.920 119.547 -0.627 RESID 37 (R): HA 4.798 4.798 4.171 0.627 RESID 37 (R): CA 59.518 59.518 59.703 -0.185 RESID 37 (R): CB 30.189 30.189 30.009 0.180 RESID 37 (R): H 8.638 8.638 8.754 -0.116 RESID 38 (S): N 119.000 119.000 115.540 3.460 RESID 38 (S): HA 4.420 4.420 4.186 0.234 RESID 38 (S): CA 61.682 61.682 61.206 0.476 RESID 38 (S): CB 62.890 62.890 62.808 0.082 RESID 38 (S): H 7.994 7.994 7.550 0.444 RESID 39 (L): N 120.790 120.790 122.077 -1.287 RESID 39 (L): HA 4.498 4.498 4.277 0.221 RESID 39 (L): CA 54.405 54.405 54.725 -0.320 RESID 39 (L): CB 41.979 41.979 41.952 0.027 RESID 39 (L): H 7.426 7.426 7.388 0.038 RESID 40 (G): N 106.830 106.830 108.014 -1.184 RESID 40 (G): CA 45.713 45.713 45.164 0.549 RESID 40 (G): H 7.896 7.896 7.802 0.094 RESID 41 (Q): N 118.330 118.330 119.557 -1.227 RESID 41 (Q): HA 4.503 4.503 4.563 -0.060 RESID 41 (Q): CA 54.585 54.585 54.044 0.541 RESID 41 (Q): CB 30.591 30.591 32.114 -1.524 RESID 41 (Q): H 7.865 7.865 7.736 0.129 RESID 42 (N): N 116.490 116.490 118.146 -1.656 RESID 42 (N): HA 5.214 5.214 4.999 0.215 RESID 42 (N): CA 51.351 51.351 51.549 -0.198 RESID 42 (N): CB 39.402 39.402 38.167 1.235 RESID 42 (N): H 8.771 8.771 8.515 0.256 RESID 43 (P): HA 4.779 4.779 4.646 0.133 RESID 43 (P): CA 62.475 62.475 62.822 -0.347 RESID 43 (P): CB 32.084 32.084 33.402 -1.318 RESID 44 (T): N 113.050 113.050 113.386 -0.336 RESID 44 (T): HA 4.487 4.487 4.577 -0.090 RESID 44 (T): CA 60.565 60.565 60.645 -0.080 RESID 44 (T): CB 71.260 71.260 71.745 -0.485 RESID 44 (T): H 8.808 8.808 8.316 0.492 RESID 45 (E): N 120.700 120.700 123.256 -2.556 RESID 45 (E): HA 4.001 4.001 4.040 -0.039 RESID 45 (E): CA 60.082 60.082 60.131 -0.049 RESID 45 (E): CB 29.129 29.129 29.024 0.105 RESID 45 (E): H 8.842 8.842 9.071 -0.229 RESID 46 (A): N 120.880 120.880 121.304 -0.424 RESID 46 (A): HA 4.125 4.125 4.164 -0.039 RESID 46 (A): CA 55.125 55.125 54.867 0.258 RESID 46 (A): CB 18.342 18.342 18.098 0.244 RESID 46 (A): H 8.305 8.305 8.348 -0.043 RESID 47 (E): N 118.780 118.780 119.877 -1.097 RESID 47 (E): HA 4.040 4.040 4.027 0.013 RESID 47 (E): CA 59.144 59.144 59.135 0.010 RESID 47 (E): CB 29.886 29.886 29.627 0.259 RESID 47 (E): H 7.736 7.736 7.574 0.162 RESID 48 (L): N 120.120 120.120 119.874 0.246 RESID 48 (L): HA 4.079 4.079 3.912 0.167 RESID 48 (L): CA 57.955 57.955 57.890 0.065 RESID 48 (L): CB 42.516 42.516 41.782 0.734 RESID 48 (L): H 8.169 8.169 7.930 0.239 RESID 49 (Q): N 118.390 118.390 119.060 -0.670 RESID 49 (Q): HA 3.849 3.849 3.939 -0.090 RESID 49 (Q): CA 58.676 58.676 58.984 -0.308 RESID 49 (Q): CB 28.341 28.341 28.070 0.271 RESID 49 (Q): H 8.235 8.235 8.121 0.114 RESID 50 (D): N 120.090 120.090 120.689 -0.599 RESID 50 (D): HA 4.439 4.439 4.388 0.051 RESID 50 (D): CA 57.643 57.643 56.873 0.770 RESID 50 (D): CB 40.366 40.366 40.685 -0.319 RESID 50 (D): H 8.164 8.164 7.775 0.389 RESID 51 (M): N 119.330 119.330 118.773 0.557 RESID 51 (M): HA 4.021 4.021 3.954 0.067 RESID 51 (M): CA 59.332 59.332 59.747 -0.415 RESID 51 (M): CB 33.713 33.713 32.838 0.875 RESID 51 (M): H 7.909 7.909 7.500 0.409 RESID 52 (I): N 118.080 118.080 118.612 -0.532 RESID 52 (I): HA 3.581 3.581 3.635 -0.054 RESID 52 (I): CA 64.476 64.476 64.954 -0.478 RESID 52 (I): CB 37.177 37.177 37.010 0.167 RESID 52 (I): H 7.767 7.767 7.967 -0.200 RESID 53 (N): N 117.980 117.980 118.159 -0.179 RESID 53 (N): HA 4.417 4.417 4.505 -0.088 RESID 53 (N): CA 55.988 55.988 55.805 0.183 RESID 53 (N): CB 38.211 38.211 37.828 0.383 RESID 53 (N): H 8.669 8.669 8.307 0.362 RESID 54 (E): N 116.350 116.350 118.768 -2.418 RESID 54 (E): HA 4.066 4.066 4.121 -0.055 RESID 54 (E): CA 58.930 58.930 58.590 0.340 RESID 54 (E): CB 30.404 30.404 30.027 0.377 RESID 54 (E): H 7.566 7.566 7.769 -0.203 RESID 55 (V): N 110.520 110.520 116.114 -5.594 RESID 55 (V): HA 4.366 4.366 4.278 0.088 RESID 55 (V): CA 61.089 61.089 60.688 0.402 RESID 55 (V): CB 33.088 33.088 32.225 0.863 RESID 55 (V): H 7.242 7.242 7.475 -0.233 RESID 56 (D): N 121.390 121.390 122.188 -0.798 RESID 56 (D): HA 4.582 4.582 4.710 -0.128 RESID 56 (D): CA 53.916 53.916 53.543 0.373 RESID 56 (D): CB 40.588 40.588 40.575 0.013 RESID 56 (D): H 7.749 7.749 7.622 0.127 RESID 57 (A): N 131.640 131.640 129.160 2.480 RESID 57 (A): HA 4.247 4.247 4.328 -0.081 RESID 57 (A): CA 54.341 54.341 53.542 0.799 RESID 57 (A): CB 19.800 19.800 19.918 -0.117 RESID 57 (A): H 8.323 8.323 8.384 -0.061 RESID 58 (D): N 114.000 114.000 116.333 -2.333 RESID 58 (D): HA 4.682 4.682 4.629 0.053 RESID 58 (D): CA 52.705 52.705 53.152 -0.447 RESID 58 (D): CB 39.931 39.931 40.608 -0.677 RESID 58 (D): H 8.240 8.240 7.960 0.280 RESID 59 (G): N 108.660 108.660 108.668 -0.008 RESID 59 (G): CA 47.306 47.306 46.085 1.221 RESID 59 (G): H 7.635 7.635 8.648 -1.013 RESID 60 (N): N 118.730 118.730 119.345 -0.615 RESID 60 (N): HA 4.658 4.658 4.717 -0.059 RESID 60 (N): CA 52.805 52.805 51.982 0.823 RESID 60 (N): CB 37.716 37.716 38.670 -0.954 RESID 60 (N): H 8.184 8.184 8.985 -0.801 RESID 61 (G): N 113.430 113.430 109.594 3.836 RESID 61 (G): CA 45.753 45.753 46.150 -0.397 RESID 61 (G): H 10.605 10.605 8.750 1.855 RESID 62 (T): N 108.750 108.750 109.832 -1.082 RESID 62 (T): HA 4.874 4.874 4.895 -0.021 RESID 62 (T): CA 59.541 59.541 59.685 -0.144 RESID 62 (T): CB 72.168 72.168 72.351 -0.183 RESID 62 (T): H 7.699 7.699 8.249 -0.550 RESID 63 (I): N 123.510 123.510 122.874 0.636 RESID 63 (I): HA 5.160 5.160 4.686 0.474 RESID 63 (I): CA 59.959 59.959 60.547 -0.588 RESID 63 (I): CB 39.836 39.836 39.620 0.216 RESID 63 (I): H 8.823 8.823 8.088 0.735 RESID 64 (D): N 128.370 128.370 127.761 0.609 RESID 64 (D): HA 5.463 5.463 5.157 0.306 RESID 64 (D): CA 52.257 52.257 52.968 -0.711 RESID 64 (D): CB 42.416 42.416 42.215 0.201 RESID 64 (D): H 8.946 8.946 9.409 -0.463 RESID 65 (F): N 118.870 118.870 124.132 -5.262 RESID 65 (F): HA 4.028 4.028 3.787 0.241 RESID 65 (F): CA 63.404 63.404 62.773 0.631 RESID 65 (F): CB 36.123 36.123 36.755 -0.632 RESID 65 (F): H 9.000 9.000 8.572 0.428 RESID 66 (P): HA 3.918 3.918 3.645 0.273 RESID 66 (P): CA 66.799 66.799 65.985 0.814 RESID 66 (P): CB 30.789 30.789 30.757 0.032 RESID 67 (E): N 117.930 117.930 119.134 -1.204 RESID 67 (E): HA 4.088 4.088 3.954 0.134 RESID 67 (E): CA 58.965 58.965 59.319 -0.354 RESID 67 (E): CB 29.677 29.677 29.171 0.506 RESID 67 (E): H 8.185 8.185 7.623 0.562 RESID 68 (F): N 123.830 123.830 121.409 2.421 RESID 68 (F): HA 3.957 3.957 4.152 -0.195 RESID 68 (F): CA 61.439 61.439 60.850 0.589 RESID 68 (F): CB 40.429 40.429 39.149 1.280 RESID 68 (F): H 8.794 8.794 8.264 0.530 RESID 69 (L): N 119.410 119.410 119.206 0.204 RESID 69 (L): HA 3.394 3.394 3.386 0.008 RESID 69 (L): CA 58.042 58.042 57.873 0.169 RESID 69 (L): CB 41.246 41.246 41.017 0.229 RESID 69 (L): H 8.662 8.662 8.287 0.376 RESID 70 (T): N 115.700 115.700 115.452 0.248 RESID 70 (T): HA 3.783 3.783 3.751 0.032 RESID 70 (T): CA 66.623 66.623 67.166 -0.543 RESID 70 (T): CB 68.592 68.592 68.404 0.188 RESID 70 (T): H 7.744 7.744 7.661 0.083 RESID 71 (M): N 121.350 121.350 122.158 -0.808 RESID 71 (M): HA 3.889 3.889 3.828 0.061 RESID 71 (M): CA 58.859 58.859 59.590 -0.730 RESID 71 (M): CB 32.676 32.676 32.418 0.258 RESID 71 (M): H 7.622 7.622 7.448 0.174 RESID 72 (M): N 117.390 117.390 116.786 0.604 RESID 72 (M): HA 3.973 3.973 3.841 0.132 RESID 72 (M): CA 56.030 56.030 57.259 -1.229 RESID 72 (M): CB 30.934 30.934 30.789 0.145 RESID 72 (M): H 8.066 8.066 7.525 0.541 RESID 73 (A): N 121.670 121.670 120.711 0.959 RESID 73 (A): HA 4.103 4.103 4.016 0.087 RESID 73 (A): CA 54.517 54.517 54.452 0.065 RESID 73 (A): CB 18.381 18.381 18.268 0.113 RESID 73 (A): H 8.276 8.276 7.647 0.629 RESID 74 (R): N 117.220 117.220 119.579 -2.359 RESID 74 (R): HA 4.113 4.113 3.902 0.210 RESID 74 (R): CA 58.327 58.327 59.328 -1.001 RESID 74 (R): CB 30.378 30.378 30.155 0.223 RESID 74 (R): H 7.539 7.539 8.152 -0.613 RESID 75 (K): N 119.120 119.120 118.762 0.358 RESID 75 (K): HA 4.261 4.261 3.996 0.265 RESID 75 (K): CA 56.990 56.990 59.317 -2.327 RESID 75 (K): CB 32.412 32.412 32.066 0.346 RESID 75 (K): H 7.833 7.833 7.769 0.064 RESID 76 (M): N 118.860 118.860 118.028 0.832 RESID 76 (M): HA 4.370 4.370 4.274 0.096 RESID 76 (M): CA 56.700 56.700 58.346 -1.645 RESID 76 (M): CB 32.981 32.981 32.709 0.272 RESID 76 (M): H 8.000 8.000 7.490 0.510 RESID 77 (K): N 120.200 120.200 114.912 5.288 RESID 77 (K): HA 4.352 4.352 4.510 -0.158 RESID 77 (K): CA 56.709 56.709 55.557 1.152 RESID 77 (K): CB 33.138 33.138 32.970 0.168 RESID 77 (K): H 7.866 7.866 7.571 0.295 RESID 78 (D): N 121.430 121.430 119.082 2.348 RESID 78 (D): HA 4.691 4.691 4.803 -0.112 RESID 78 (D): CA 54.771 54.771 53.513 1.258 RESID 78 (D): CB 41.222 41.222 43.263 -2.041 RESID 78 (D): H 8.250 8.250 7.484 0.766 RESID 79 (T): N 114.390 114.390 110.997 3.393 RESID 79 (T): HA 4.337 4.337 4.610 -0.273 RESID 79 (T): CA 62.349 62.349 61.494 0.855 RESID 79 (T): CB 69.875 69.875 69.180 0.695 RESID 79 (T): H 8.093 8.093 8.266 -0.173 RESID 80 (D): N 123.460 123.460 121.385 2.075 RESID 80 (D): HA 4.721 4.721 4.374 0.347 RESID 80 (D): CA 54.655 54.655 55.411 -0.756 RESID 80 (D): CB 41.416 41.416 40.186 1.230 RESID 80 (D): H 8.455 8.455 8.752 -0.297 RESID 81 (S): N 117.440 117.440 111.944 5.496 RESID 81 (S): HA 4.455 4.455 4.571 -0.116 RESID 81 (S): CA 59.571 59.571 58.983 0.588 RESID 81 (S): CB 63.825 63.825 62.894 0.931 RESID 81 (S): H 8.505 8.505 8.016 0.489 RESID 82 (E): N 122.380 122.380 123.091 -0.711 RESID 82 (E): HA 4.185 4.185 3.922 0.263 RESID 82 (E): CA 58.800 58.800 59.924 -1.124 RESID 82 (E): CB 29.660 29.660 29.482 0.178 RESID 82 (E): H 8.508 8.508 7.851 0.657 RESID 83 (E): N 119.670 119.670 118.130 1.540 RESID 83 (E): HA 4.085 4.085 4.045 0.040 RESID 83 (E): CA 59.576 59.576 59.244 0.332 RESID 83 (E): CB 29.410 29.410 29.493 -0.083 RESID 83 (E): H 8.297 8.297 8.020 0.277 RESID 84 (E): N 118.700 118.700 119.118 -0.418 RESID 84 (E): HA 4.135 4.135 4.199 -0.063 RESID 84 (E): CA 59.523 59.523 59.220 0.303 RESID 84 (E): CB 29.607 29.607 29.248 0.359 RESID 84 (E): H 8.218 8.218 8.202 0.016 RESID 85 (I): N 121.500 121.500 120.686 0.814 RESID 85 (I): HA 3.981 3.981 3.748 0.233 RESID 85 (I): CA 64.941 64.941 65.314 -0.373 RESID 85 (I): CB 37.484 37.484 37.686 -0.202 RESID 85 (I): H 7.980 7.980 8.371 -0.391 RESID 86 (R): N 121.710 121.710 118.288 3.422 RESID 86 (R): HA 4.186 4.186 4.348 -0.162 RESID 86 (R): CA 60.202 60.202 59.581 0.621 RESID 86 (R): CB 30.026 30.026 30.043 -0.017 RESID 86 (R): H 8.471 8.471 7.730 0.741 RESID 87 (E): N 118.710 118.710 120.306 -1.596 RESID 87 (E): HA 4.179 4.179 4.174 0.005 RESID 87 (E): CA 58.995 58.995 59.231 -0.236 RESID 87 (E): CB 29.201 29.201 29.651 -0.450 RESID 87 (E): H 8.211 8.211 7.570 0.641 RESID 88 (A): N 121.910 121.910 121.880 0.030 RESID 88 (A): HA 4.180 4.180 4.207 -0.027 RESID 88 (A): CA 55.275 55.275 55.058 0.217 RESID 88 (A): CB 17.936 17.936 18.287 -0.351 RESID 88 (A): H 8.037 8.037 8.227 -0.190 RESID 89 (F): N 118.790 118.790 119.755 -0.965 RESID 89 (F): HA 3.188 3.188 3.631 -0.443 RESID 89 (F): CA 62.283 62.283 61.228 1.055 RESID 89 (F): CB 39.238 39.238 38.987 0.251 RESID 89 (F): H 8.623 8.623 7.883 0.740 RESID 90 (R): N 115.890 115.890 119.037 -3.147 RESID 90 (R): HA 3.906 3.906 4.126 -0.220 RESID 90 (R): CA 58.950 58.950 59.708 -0.758 RESID 90 (R): CB 30.414 30.414 30.155 0.259 RESID 90 (R): H 7.775 7.775 7.976 -0.201 RESID 91 (V): N 118.320 118.320 117.301 1.019 RESID 91 (V): HA 3.515 3.515 3.766 -0.251 RESID 91 (V): CA 65.726 65.726 65.056 0.670 RESID 91 (V): CB 31.579 31.579 31.539 0.040 RESID 91 (V): H 7.538 7.538 7.311 0.227 RESID 92 (F): N 115.750 115.750 116.445 -0.695 RESID 92 (F): HA 4.247 4.247 4.174 0.073 RESID 92 (F): CA 60.241 60.241 60.710 -0.469 RESID 92 (F): CB 40.951 40.951 39.231 1.720 RESID 92 (F): H 7.381 7.381 7.759 -0.378 RESID 93 (D): N 116.590 116.590 118.462 -1.872 RESID 93 (D): HA 4.590 4.590 4.805 -0.215 RESID 93 (D): CA 52.466 52.466 52.821 -0.355 RESID 93 (D): CB 38.478 38.478 39.584 -1.107 RESID 93 (D): H 7.900 7.900 7.889 0.011 RESID 94 (K): N 126.160 126.160 124.990 1.170 RESID 94 (K): HA 3.945 3.945 3.980 -0.035 RESID 94 (K): CA 59.072 59.072 58.552 0.520 RESID 94 (K): CB 32.589 32.589 32.719 -0.131 RESID 94 (K): H 7.790 7.790 7.873 -0.083 RESID 95 (D): N 114.060 114.060 116.311 -2.251 RESID 95 (D): HA 4.579 4.579 4.497 0.082 RESID 95 (D): CA 53.120 53.120 54.871 -1.751 RESID 95 (D): CB 40.043 40.043 40.685 -0.642 RESID 95 (D): H 8.237 8.237 8.927 -0.690 RESID 96 (G): N 109.410 109.410 107.914 1.496 RESID 96 (G): CA 47.263 47.263 45.807 1.456 RESID 96 (G): H 7.839 7.839 8.543 -0.704 RESID 97 (N): N 119.630 119.630 120.327 -0.697 RESID 97 (N): HA 4.659 4.659 4.645 0.014 RESID 97 (N): CA 52.681 52.681 52.904 -0.223 RESID 97 (N): CB 38.311 38.311 38.752 -0.441 RESID 97 (N): H 8.377 8.377 8.422 -0.045 RESID 98 (G): N 112.970 112.970 107.386 5.584 RESID 98 (G): CA 45.183 45.183 45.418 -0.235 RESID 98 (G): H 10.687 10.687 8.635 2.052 RESID 99 (Y): N 116.080 116.080 117.227 -1.147 RESID 99 (Y): HA 5.065 5.065 5.206 -0.141 RESID 99 (Y): CA 56.198 56.198 56.613 -0.415 RESID 99 (Y): CB 43.110 43.110 41.864 1.246 RESID 99 (Y): H 7.671 7.671 8.512 -0.841 RESID 100 (I): N 127.320 127.320 123.760 3.560 RESID 100 (I): HA 4.780 4.780 4.549 0.231 RESID 100 (I): CA 60.731 60.731 59.662 1.069 RESID 100 (I): CB 39.050 39.050 39.238 -0.188 RESID 100 (I): H 10.163 10.163 8.587 1.576 RESID 101 (S): N 123.810 123.810 123.295 0.515 RESID 101 (S): HA 4.898 4.898 4.883 0.015 RESID 101 (S): CA 55.840 55.840 56.292 -0.452 RESID 101 (S): CB 66.799 66.799 66.484 0.315 RESID 101 (S): H 8.970 8.970 8.116 0.854 RESID 102 (A): N 123.130 123.130 124.391 -1.261 RESID 102 (A): HA 3.927 3.927 3.990 -0.063 RESID 102 (A): CA 56.023 56.023 55.148 0.875 RESID 102 (A): CB 18.139 18.139 18.069 0.070 RESID 102 (A): H 9.269 9.269 8.866 0.403 RESID 103 (A): N 118.460 118.460 120.741 -2.281 RESID 103 (A): HA 4.058 4.058 4.115 -0.057 RESID 103 (A): CA 55.250 55.250 54.782 0.468 RESID 103 (A): CB 18.492 18.492 18.138 0.354 RESID 103 (A): H 8.294 8.294 8.448 -0.154 RESID 104 (E): N 120.070 120.070 119.161 0.909 RESID 104 (E): HA 4.073 4.073 4.039 0.034 RESID 104 (E): CA 59.567 59.567 59.150 0.417 RESID 104 (E): CB 29.262 29.262 29.536 -0.274 RESID 104 (E): H 7.939 7.939 7.672 0.267 RESID 105 (L): N 120.990 120.990 120.080 0.910 RESID 105 (L): HA 4.133 4.133 4.121 0.012 RESID 105 (L): CA 58.618 58.618 58.504 0.114 RESID 105 (L): CB 42.210 42.210 42.014 0.196 RESID 105 (L): H 8.534 8.534 7.674 0.860 RESID 106 (R): N 117.580 117.580 118.841 -1.261 RESID 106 (R): HA 3.832 3.832 3.945 -0.113 RESID 106 (R): CA 60.041 60.041 59.388 0.653 RESID 106 (R): CB 30.648 30.648 30.134 0.514 RESID 106 (R): H 8.667 8.667 7.857 0.810 RESID 107 (H): N 118.880 118.880 118.976 -0.096 RESID 107 (H): HA 4.338 4.338 4.310 0.028 RESID 107 (H): CA 59.771 59.771 58.659 1.112 RESID 107 (H): CB 30.491 30.491 29.593 0.898 RESID 107 (H): H 8.071 8.071 7.859 0.212 RESID 108 (V): N 119.170 119.170 118.915 0.255 RESID 108 (V): HA 3.556 3.556 3.440 0.116 RESID 108 (V): CA 66.580 66.580 66.462 0.118 RESID 108 (V): CB 31.920 31.920 31.246 0.674 RESID 108 (V): H 8.107 8.107 7.678 0.429 RESID 109 (M): N 116.290 116.290 117.733 -1.443 RESID 109 (M): HA 4.326 4.326 4.134 0.192 RESID 109 (M): CA 57.824 57.824 59.519 -1.695 RESID 109 (M): CB 31.052 31.052 32.563 -1.511 RESID 109 (M): H 8.280 8.280 8.116 0.164 RESID 110 (T): N 115.190 115.190 116.774 -1.584 RESID 110 (T): HA 4.166 4.166 4.252 -0.086 RESID 110 (T): CA 66.182 66.182 66.823 -0.641 RESID 110 (T): CB 68.951 68.951 68.753 0.198 RESID 110 (T): H 8.244 8.244 7.980 0.264 RESID 111 (N): N 122.310 122.310 119.881 2.429 RESID 111 (N): HA 4.502 4.502 4.549 -0.047 RESID 111 (N): CA 55.931 55.931 55.564 0.367 RESID 111 (N): CB 38.585 38.585 38.166 0.419 RESID 111 (N): H 7.904 7.904 7.907 -0.003 RESID 112 (L): N 118.850 118.850 118.420 0.430 RESID 112 (L): HA 4.354 4.354 4.491 -0.137 RESID 112 (L): CA 55.274 55.274 54.660 0.613 RESID 112 (L): CB 42.218 42.218 41.591 0.627 RESID 112 (L): H 7.873 7.873 7.303 0.570 RESID 113 (G): N 106.700 106.700 107.743 -1.043 RESID 113 (G): CA 45.596 45.596 45.208 0.388 RESID 113 (G): H 7.844 7.844 7.730 0.114 RESID 114 (E): N 120.140 120.140 121.429 -1.289 RESID 114 (E): HA 4.459 4.459 4.525 -0.066 RESID 114 (E): CA 55.046 55.046 55.644 -0.598 RESID 114 (E): CB 30.469 30.469 31.869 -1.400 RESID 114 (E): H 7.946 7.946 7.709 0.237 RESID 115 (K): N 124.130 124.130 124.067 0.063 RESID 115 (K): HA 4.394 4.394 4.606 -0.212 RESID 115 (K): CA 55.794 55.794 56.228 -0.434 RESID 115 (K): CB 32.191 32.191 33.017 -0.826 RESID 115 (K): H 8.646 8.646 8.491 0.155 RESID 116 (L): N 124.840 124.840 125.889 -1.049 RESID 116 (L): HA 4.793 4.793 4.801 -0.008 RESID 116 (L): CA 54.127 54.127 53.300 0.827 RESID 116 (L): CB 44.934 44.934 44.178 0.756 RESID 116 (L): H 8.097 8.097 8.308 -0.211 RESID 117 (T): N 114.690 114.690 110.243 4.447 RESID 117 (T): HA 4.492 4.492 4.584 -0.092 RESID 117 (T): CA 60.751 60.751 60.338 0.413 RESID 117 (T): CB 71.303 71.303 70.742 0.561 RESID 117 (T): H 9.252 9.252 7.929 1.323 RESID 118 (D): N 121.130 121.130 122.437 -1.307 RESID 118 (D): HA 4.232 4.232 4.373 -0.141 RESID 118 (D): CA 58.080 58.080 57.465 0.615 RESID 118 (D): CB 39.870 39.870 40.383 -0.513 RESID 118 (D): H 8.936 8.936 8.861 0.075 RESID 119 (E): N 119.110 119.110 119.117 -0.007 RESID 119 (E): HA 4.117 4.117 4.082 0.035 RESID 119 (E): CA 60.043 60.043 59.474 0.569 RESID 119 (E): CB 29.135 29.135 29.139 -0.004 RESID 119 (E): H 8.715 8.715 8.772 -0.057 RESID 120 (E): N 120.680 120.680 119.228 1.452 RESID 120 (E): HA 4.062 4.062 4.151 -0.089 RESID 120 (E): CA 59.138 59.138 58.975 0.163 RESID 120 (E): CB 30.420 30.420 29.566 0.855 RESID 120 (E): H 7.809 7.809 7.534 0.275 RESID 121 (V): N 120.660 120.660 120.134 0.526 RESID 121 (V): HA 3.637 3.637 3.699 -0.062 RESID 121 (V): CA 67.003 67.003 66.945 0.058 RESID 121 (V): CB 31.463 31.463 31.814 -0.351 RESID 121 (V): H 8.079 8.079 7.933 0.147 RESID 122 (D): N 119.590 119.590 120.320 -0.730 RESID 122 (D): HA 4.349 4.349 4.313 0.036 RESID 122 (D): CA 57.718 57.718 57.658 0.060 RESID 122 (D): CB 40.593 40.593 40.675 -0.082 RESID 122 (D): H 8.124 8.124 8.549 -0.425 RESID 123 (E): N 119.760 119.760 119.470 0.290 RESID 123 (E): HA 4.051 4.051 3.996 0.055 RESID 123 (E): CA 59.144 59.144 59.170 -0.026 RESID 123 (E): CB 29.161 29.161 29.561 -0.400 RESID 123 (E): H 8.034 8.034 7.969 0.065 RESID 124 (M): N 119.580 119.580 118.955 0.625 RESID 124 (M): HA 4.024 4.024 4.104 -0.080 RESID 124 (M): CA 59.353 59.353 59.608 -0.255 RESID 124 (M): CB 33.497 33.497 32.813 0.684 RESID 124 (M): H 7.871 7.871 7.387 0.484 RESID 125 (I): N 118.210 118.210 119.365 -1.155 RESID 125 (I): HA 3.524 3.524 3.634 -0.110 RESID 125 (I): CA 63.855 63.855 65.084 -1.229 RESID 125 (I): CB 36.457 36.457 37.240 -0.784 RESID 125 (I): H 7.953 7.953 7.697 0.256 RESID 126 (R): N 118.420 118.420 120.021 -1.601 RESID 126 (R): HA 4.038 4.038 3.952 0.086 RESID 126 (R): CA 59.809 59.809 59.580 0.229 RESID 126 (R): CB 30.311 30.311 30.175 0.136 RESID 126 (R): H 8.228 8.228 7.814 0.414 RESID 127 (E): N 115.830 115.830 118.925 -3.095 RESID 127 (E): HA 4.026 4.026 4.136 -0.110 RESID 127 (E): CA 58.489 58.489 58.689 -0.200 RESID 127 (E): CB 29.435 29.435 29.749 -0.314 RESID 127 (E): H 7.950 7.950 8.077 -0.127 RESID 128 (A): N 119.010 119.010 119.293 -0.283 RESID 128 (A): HA 4.444 4.444 4.345 0.099 RESID 128 (A): CA 52.125 52.125 52.047 0.078 RESID 128 (A): CB 21.322 21.322 19.585 1.737 RESID 128 (A): H 7.386 7.386 7.694 -0.308 RESID 129 (D): N 117.790 117.790 119.281 -1.491 RESID 129 (D): HA 4.516 4.516 4.673 -0.157 RESID 129 (D): CA 54.190 54.190 53.765 0.425 RESID 129 (D): CB 40.587 40.587 39.792 0.795 RESID 129 (D): H 7.913 7.913 7.641 0.272 RESID 130 (I): N 127.770 127.770 123.741 4.029 RESID 130 (I): HA 3.938 3.938 4.047 -0.109 RESID 130 (I): CA 63.431 63.431 62.613 0.818 RESID 130 (I): CB 38.748 38.748 38.565 0.183 RESID 130 (I): H 8.332 8.332 8.209 0.123 RESID 131 (D): N 116.680 116.680 119.338 -2.658 RESID 131 (D): HA 4.493 4.493 4.513 -0.020 RESID 131 (D): CA 53.734 53.734 54.563 -0.829 RESID 131 (D): CB 40.062 40.062 41.312 -1.250 RESID 131 (D): H 8.371 8.371 8.944 -0.573 RESID 132 (G): N 108.680 108.680 108.985 -0.305 RESID 132 (G): CA 47.587 47.587 45.390 2.197 RESID 132 (G): H 7.636 7.636 8.135 -0.499 RESID 133 (D): N 120.930 120.930 120.841 0.089 RESID 133 (D): HA 4.530 4.530 4.534 -0.004 RESID 133 (D): CA 53.845 53.845 53.462 0.383 RESID 133 (D): CB 40.322 40.322 40.857 -0.535 RESID 133 (D): H 8.378 8.378 8.677 -0.299 RESID 134 (G): N 112.990 112.990 108.509 4.481 RESID 134 (G): CA 45.855 45.855 45.444 0.411 RESID 134 (G): H 10.401 10.401 8.046 2.355 RESID 135 (Q): N 115.490 115.490 117.309 -1.819 RESID 135 (Q): HA 4.887 4.887 4.691 0.196 RESID 135 (Q): CA 53.289 53.289 54.101 -0.812 RESID 135 (Q): CB 32.515 32.515 32.648 -0.133 RESID 135 (Q): H 8.007 8.007 8.675 -0.668 RESID 136 (V): N 125.480 125.480 121.186 4.294 RESID 136 (V): HA 5.213 5.213 4.678 0.535 RESID 136 (V): CA 61.784 61.784 60.258 1.526 RESID 136 (V): CB 33.839 33.839 31.872 1.967 RESID 136 (V): H 9.167 9.167 8.149 1.018 RESID 137 (N): N 129.140 129.140 125.050 4.090 RESID 137 (N): HA 5.288 5.288 5.238 0.050 RESID 137 (N): CA 51.176 51.176 51.123 0.053 RESID 137 (N): CB 38.446 38.446 40.433 -1.987 RESID 137 (N): H 9.576 9.576 7.989 1.587 RESID 138 (Y): N 118.600 118.600 120.940 -2.340 RESID 138 (Y): HA 3.456 3.456 4.171 -0.715 RESID 138 (Y): CA 62.842 62.842 63.678 -0.836 RESID 138 (Y): CB 37.805 37.805 37.970 -0.165 RESID 138 (Y): H 8.464 8.464 8.899 -0.435 RESID 139 (E): N 118.470 118.470 118.870 -0.400 RESID 139 (E): HA 3.686 3.686 3.966 -0.280 RESID 139 (E): CA 60.456 60.456 60.632 -0.175 RESID 139 (E): CB 29.008 29.008 28.968 0.040 RESID 139 (E): H 8.152 8.152 8.991 -0.839 RESID 140 (E): N 119.970 119.970 120.133 -0.163 RESID 140 (E): HA 4.025 4.025 4.091 -0.066 RESID 140 (E): CA 58.655 58.655 59.033 -0.378 RESID 140 (E): CB 29.868 29.868 29.470 0.398 RESID 140 (E): H 8.815 8.815 8.207 0.607 RESID 141 (F): N 124.860 124.860 121.937 2.923 RESID 141 (F): HA 4.000 4.000 4.221 -0.221 RESID 141 (F): CA 61.733 61.733 61.580 0.153 RESID 141 (F): CB 40.089 40.089 39.381 0.708 RESID 141 (F): H 8.927 8.927 8.873 0.054 RESID 142 (V): N 119.400 119.400 118.583 0.817 RESID 142 (V): HA 3.152 3.152 3.515 -0.363 RESID 142 (V): CA 67.139 67.139 67.067 0.072 RESID 142 (V): CB 31.622 31.622 31.512 0.110 RESID 142 (V): H 8.635 8.635 8.823 -0.188 RESID 143 (Q): N 118.420 118.420 117.479 0.941 RESID 143 (Q): HA 3.902 3.902 4.015 -0.113 RESID 143 (Q): CA 58.894 58.894 58.149 0.745 RESID 143 (Q): CB 28.186 28.186 28.509 -0.323 RESID 143 (Q): H 7.516 7.516 8.023 -0.507 RESID 144 (M): N 119.410 119.410 116.450 2.960 RESID 144 (M): HA 4.113 4.113 4.101 0.012 RESID 144 (M): CA 58.360 58.360 57.958 0.402 RESID 144 (M): CB 33.188 33.188 32.946 0.242 RESID 144 (M): H 7.867 7.867 8.131 -0.264 RESID 145 (M): N 114.770 114.770 115.018 -0.248 RESID 145 (M): HA 4.263 4.263 4.264 -0.001 RESID 145 (M): CA 55.607 55.607 56.775 -1.168 RESID 145 (M): CB 32.224 32.224 32.735 -0.511 RESID 145 (M): H 7.796 7.796 7.500 0.296 RESID 146 (T): N 111.500 111.500 116.561 -5.061 RESID 146 (T): HA 4.325 4.325 4.147 0.178 RESID 146 (T): CA 62.420 62.420 63.103 -0.683 RESID 146 (T): CB 70.327 70.327 66.674 3.653 RESID 146 (T): H 7.591 7.591 7.845 -0.254 RESID 147 (A): N 127.110 127.110 124.937 2.173 RESID 147 (A): HA 4.319 4.319 4.572 -0.253 RESID 147 (A): CA 52.991 52.991 50.855 2.136 RESID 147 (A): CB 19.162 19.162 20.847 -1.685 RESID 147 (A): H 7.827 7.827 8.201 -0.374 N HA C CA CB H RESID 3 (Q): -0.219 0.003 ----- -0.029 0.293 0.333 RESID 4 (L): 3.717 0.027 ----- 0.413 -1.774 0.913 RESID 5 (T): 1.511 -0.168 ----- 0.617 0.274 0.700 RESID 6 (E): -2.077 -0.029 ----- 0.623 0.538 0.045 RESID 7 (E): 0.279 0.011 ----- 0.961 -0.041 0.108 RESID 8 (Q): 2.172 -0.372 ----- 0.576 0.661 0.243 RESID 9 (I): -0.598 -0.192 ----- 1.156 0.294 0.873 RESID 10 (A): -0.545 0.168 ----- 0.172 0.114 0.353 RESID 11 (E): 0.246 0.202 ----- 0.219 -0.374 0.147 RESID 12 (F): 2.628 0.309 ----- -0.180 -1.318 0.791 RESID 13 (K): 2.106 0.035 ----- -0.309 -0.166 0.405 RESID 14 (E): 1.328 0.087 ----- -0.110 -0.493 0.019 RESID 15 (A): 0.700 0.091 ----- 0.551 -0.588 0.534 RESID 16 (F): -0.610 -0.724 ----- 1.389 0.370 -0.023 RESID 17 (S): -0.595 0.128 ----- 0.482 0.256 -0.004 RESID 18 (L): -0.175 0.016 ----- -0.182 -0.599 0.150 RESID 19 (F): -1.524 0.133 ----- -1.249 2.773 -0.342 RESID 20 (D): -0.853 0.031 ----- -0.484 -0.263 0.404 RESID 21 (K): -0.172 0.008 ----- -0.143 0.365 -0.207 RESID 22 (D): -3.285 0.148 ----- -2.670 -1.203 -0.890 RESID 23 (G): 1.696 ----- ----- 1.242 ----- -0.104 RESID 24 (D): 1.182 -0.042 ----- 1.298 0.498 0.318 RESID 25 (G): 3.895 ----- ----- -0.454 ----- 2.272 RESID 26 (T): 1.335 0.156 ----- 0.042 0.648 -0.444 RESID 27 (I): 3.110 0.351 ----- 0.566 0.168 1.532 RESID 28 (T): -0.386 -0.187 ----- -0.453 0.750 -0.824 RESID 29 (T): -1.683 -0.076 ----- -0.015 -0.485 0.216 RESID 30 (K): -1.524 0.182 ----- -0.104 0.694 -0.573 RESID 31 (E): 2.238 0.031 ----- 0.201 0.165 0.247 RESID 32 (L): -0.454 0.065 ----- 0.233 0.590 0.604 RESID 33 (G): -0.150 ----- ----- ----- ----- 0.473 RESID 34 (T): -0.400 -0.070 ----- 0.674 0.489 0.116 RESID 35 (V): -0.248 -0.281 ----- 1.617 0.247 0.085 RESID 36 (M): -0.317 -0.114 ----- 0.911 -0.571 -0.119 RESID 37 (R): -0.627 0.627 ----- -0.185 0.180 -0.116 RESID 38 (S): 3.460 0.234 ----- 0.476 0.082 0.444 RESID 39 (L): -1.287 0.221 ----- -0.320 0.027 0.038 RESID 40 (G): -1.184 ----- ----- 0.549 ----- 0.094 RESID 41 (Q): -1.227 -0.060 ----- 0.541 -1.524 0.129 RESID 42 (N): -1.656 0.215 ----- -0.198 1.235 0.256 RESID 43 (P): ----- 0.133 ----- -0.347 -1.318 ----- RESID 44 (T): -0.336 -0.090 ----- -0.080 -0.485 0.492 RESID 45 (E): -2.556 -0.039 ----- -0.049 0.105 -0.229 RESID 46 (A): -0.424 -0.039 ----- 0.258 0.244 -0.043 RESID 47 (E): -1.097 0.013 ----- 0.010 0.259 0.162 RESID 48 (L): 0.246 0.167 ----- 0.065 0.734 0.239 RESID 49 (Q): -0.670 -0.090 ----- -0.308 0.271 0.114 RESID 50 (D): -0.599 0.051 ----- 0.770 -0.319 0.389 RESID 51 (M): 0.557 0.067 ----- -0.415 0.875 0.409 RESID 52 (I): -0.532 -0.054 ----- -0.478 0.167 -0.200 RESID 53 (N): -0.179 -0.088 ----- 0.183 0.383 0.362 RESID 54 (E): -2.418 -0.055 ----- 0.340 0.377 -0.203 RESID 55 (V): -5.594 0.088 ----- 0.402 0.863 -0.233 RESID 56 (D): -0.798 -0.128 ----- 0.373 0.013 0.127 RESID 57 (A): 2.480 -0.081 ----- 0.799 -0.117 -0.061 RESID 58 (D): -2.333 0.053 ----- -0.447 -0.677 0.280 RESID 59 (G): -0.008 ----- ----- 1.221 ----- -1.013 RESID 60 (N): -0.615 -0.059 ----- 0.823 -0.954 -0.801 RESID 61 (G): 3.836 ----- ----- -0.397 ----- 1.855 RESID 62 (T): -1.082 -0.021 ----- -0.144 -0.183 -0.550 RESID 63 (I): 0.636 0.474 ----- -0.588 0.216 0.735 RESID 64 (D): 0.609 0.306 ----- -0.711 0.201 -0.463 RESID 65 (F): -5.262 0.241 ----- 0.631 -0.632 0.428 RESID 66 (P): ----- 0.273 ----- 0.814 0.032 ----- RESID 67 (E): -1.204 0.134 ----- -0.354 0.506 0.562 RESID 68 (F): 2.421 -0.195 ----- 0.589 1.280 0.530 RESID 69 (L): 0.204 0.008 ----- 0.169 0.229 0.376 RESID 70 (T): 0.248 0.032 ----- -0.543 0.188 0.083 RESID 71 (M): -0.808 0.061 ----- -0.730 0.258 0.174 RESID 72 (M): 0.604 0.132 ----- -1.229 0.145 0.541 RESID 73 (A): 0.959 0.087 ----- 0.065 0.113 0.629 RESID 74 (R): -2.359 0.210 ----- -1.001 0.223 -0.613 RESID 75 (K): 0.358 0.265 ----- -2.327 0.346 0.064 RESID 76 (M): 0.832 0.096 ----- -1.645 0.272 0.510 RESID 77 (K): 5.288 -0.158 ----- 1.152 0.168 0.295 RESID 78 (D): 2.348 -0.112 ----- 1.258 -2.041 0.766 RESID 79 (T): 3.393 -0.273 ----- 0.855 0.695 -0.173 RESID 80 (D): 2.075 0.347 ----- -0.756 1.230 -0.297 RESID 81 (S): 5.496 -0.116 ----- 0.588 0.931 0.489 RESID 82 (E): -0.711 0.263 ----- -1.124 0.178 0.657 RESID 83 (E): 1.540 0.040 ----- 0.332 -0.083 0.277 RESID 84 (E): -0.418 -0.063 ----- 0.303 0.359 0.016 RESID 85 (I): 0.814 0.233 ----- -0.373 -0.202 -0.391 RESID 86 (R): 3.422 -0.162 ----- 0.621 -0.017 0.741 RESID 87 (E): -1.596 0.005 ----- -0.236 -0.450 0.641 RESID 88 (A): 0.030 -0.027 ----- 0.217 -0.351 -0.190 RESID 89 (F): -0.965 -0.443 ----- 1.055 0.251 0.740 RESID 90 (R): -3.147 -0.220 ----- -0.758 0.259 -0.201 RESID 91 (V): 1.019 -0.251 ----- 0.670 0.040 0.227 RESID 92 (F): -0.695 0.073 ----- -0.469 1.720 -0.378 RESID 93 (D): -1.872 -0.215 ----- -0.355 -1.107 0.011 RESID 94 (K): 1.170 -0.035 ----- 0.520 -0.131 -0.083 RESID 95 (D): -2.251 0.082 ----- -1.751 -0.642 -0.690 RESID 96 (G): 1.496 ----- ----- 1.456 ----- -0.704 RESID 97 (N): -0.697 0.014 ----- -0.223 -0.441 -0.045 RESID 98 (G): 5.584 ----- ----- -0.235 ----- 2.052 RESID 99 (Y): -1.147 -0.141 ----- -0.415 1.246 -0.841 RESID 100 (I): 3.560 0.231 ----- 1.069 -0.188 1.576 RESID 101 (S): 0.515 0.015 ----- -0.452 0.315 0.854 RESID 102 (A): -1.261 -0.063 ----- 0.875 0.070 0.403 RESID 103 (A): -2.281 -0.057 ----- 0.468 0.354 -0.154 RESID 104 (E): 0.909 0.034 ----- 0.417 -0.274 0.267 RESID 105 (L): 0.910 0.012 ----- 0.114 0.196 0.860 RESID 106 (R): -1.261 -0.113 ----- 0.653 0.514 0.810 RESID 107 (H): -0.096 0.028 ----- 1.112 0.898 0.212 RESID 108 (V): 0.255 0.116 ----- 0.118 0.674 0.429 RESID 109 (M): -1.443 0.192 ----- -1.695 -1.511 0.164 RESID 110 (T): -1.584 -0.086 ----- -0.641 0.198 0.264 RESID 111 (N): 2.429 -0.047 ----- 0.367 0.419 -0.003 RESID 112 (L): 0.430 -0.137 ----- 0.613 0.627 0.570 RESID 113 (G): -1.043 ----- ----- 0.388 ----- 0.114 RESID 114 (E): -1.289 -0.066 ----- -0.598 -1.400 0.237 RESID 115 (K): 0.063 -0.212 ----- -0.434 -0.826 0.155 RESID 116 (L): -1.049 -0.008 ----- 0.827 0.756 -0.211 RESID 117 (T): 4.447 -0.092 ----- 0.413 0.561 1.323 RESID 118 (D): -1.307 -0.141 ----- 0.615 -0.513 0.075 RESID 119 (E): -0.007 0.035 ----- 0.569 -0.004 -0.057 RESID 120 (E): 1.452 -0.089 ----- 0.163 0.855 0.275 RESID 121 (V): 0.526 -0.062 ----- 0.058 -0.351 0.147 RESID 122 (D): -0.730 0.036 ----- 0.060 -0.082 -0.425 RESID 123 (E): 0.290 0.055 ----- -0.026 -0.400 0.065 RESID 124 (M): 0.625 -0.080 ----- -0.255 0.684 0.484 RESID 125 (I): -1.155 -0.110 ----- -1.229 -0.784 0.256 RESID 126 (R): -1.601 0.086 ----- 0.229 0.136 0.414 RESID 127 (E): -3.095 -0.110 ----- -0.200 -0.314 -0.127 RESID 128 (A): -0.283 0.099 ----- 0.078 1.737 -0.308 RESID 129 (D): -1.491 -0.157 ----- 0.425 0.795 0.272 RESID 130 (I): 4.029 -0.109 ----- 0.818 0.183 0.123 RESID 131 (D): -2.658 -0.020 ----- -0.829 -1.250 -0.573 RESID 132 (G): -0.305 ----- ----- 2.197 ----- -0.499 RESID 133 (D): 0.089 -0.004 ----- 0.383 -0.535 -0.299 RESID 134 (G): 4.481 ----- ----- 0.411 ----- 2.355 RESID 135 (Q): -1.819 0.196 ----- -0.812 -0.133 -0.668 RESID 136 (V): 4.294 0.535 ----- 1.526 1.967 1.018 RESID 137 (N): 4.090 0.050 ----- 0.053 -1.987 1.587 RESID 138 (Y): -2.340 -0.715 ----- -0.836 -0.165 -0.435 RESID 139 (E): -0.400 -0.280 ----- -0.175 0.040 -0.839 RESID 140 (E): -0.163 -0.066 ----- -0.378 0.398 0.607 RESID 141 (F): 2.923 -0.221 ----- 0.153 0.708 0.054 RESID 142 (V): 0.817 -0.363 ----- 0.072 0.110 -0.188 RESID 143 (Q): 0.941 -0.113 ----- 0.745 -0.323 -0.507 RESID 144 (M): 2.960 0.012 ----- 0.402 0.242 -0.264 RESID 145 (M): -0.248 -0.001 ----- -1.168 -0.511 0.296 RESID 146 (T): -5.061 0.178 ----- -0.683 3.653 -0.254 RESID 147 (A): 2.173 -0.253 ----- 2.136 -1.685 -0.374 DATA CS_STAT_INFO N RMS: 2.057 ppm Count: 143 Average Difference: -0.170 +/- 2.057 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 157 Average Difference: -0.037 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.779 ppm Count: 145 Average Difference: -0.106 +/- 0.775 ppm DATA CS_STAT_INFO CB RMS: 0.813 ppm Count: 135 Average Difference: -0.093 +/- 0.811 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 143 Average Difference: -0.188 +/- 0.587 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.654 4.654 4.656 -0.002 RESID 2 (D): CA 54.799 54.799 54.433 0.366 RESID 2 (D): CB 41.496 41.496 41.443 0.053 RESID 3 (Q): N 119.900 119.900 120.432 -0.532 RESID 3 (Q): HA 4.399 4.399 4.364 0.035 RESID 3 (Q): CA 55.646 55.646 55.297 0.349 RESID 3 (Q): CB 29.996 29.996 29.160 0.836 RESID 3 (Q): H 8.385 8.385 7.759 0.626 RESID 4 (L): N 123.270 123.270 128.975 -5.705 RESID 4 (L): HA 4.681 4.681 4.531 0.150 RESID 4 (L): CA 54.516 54.516 54.180 0.336 RESID 4 (L): CB 43.666 43.666 43.783 -0.117 RESID 4 (L): H 8.351 8.351 8.435 -0.084 RESID 5 (T): N 113.150 113.150 114.691 -1.541 RESID 5 (T): HA 4.479 4.479 4.594 -0.115 RESID 5 (T): CA 60.553 60.553 60.105 0.448 RESID 5 (T): CB 71.232 71.232 71.860 -0.628 RESID 5 (T): H 8.764 8.764 8.499 0.265 RESID 6 (E): N 120.490 120.490 122.906 -2.416 RESID 6 (E): HA 3.994 3.994 3.953 0.041 RESID 6 (E): CA 60.091 60.091 59.832 0.259 RESID 6 (E): CB 29.307 29.307 29.324 -0.017 RESID 6 (E): H 9.066 9.066 8.966 0.100 RESID 7 (E): N 119.640 119.640 118.176 1.464 RESID 7 (E): HA 4.081 4.081 4.032 0.049 RESID 7 (E): CA 60.055 60.055 59.078 0.977 RESID 7 (E): CB 29.194 29.194 29.031 0.163 RESID 7 (E): H 8.769 8.769 8.679 0.090 RESID 8 (Q): N 120.420 120.420 118.428 1.992 RESID 8 (Q): HA 3.857 3.857 4.024 -0.167 RESID 8 (Q): CA 58.691 58.691 58.356 0.335 RESID 8 (Q): CB 29.295 29.295 28.676 0.619 RESID 8 (Q): H 7.779 7.779 7.420 0.358 RESID 9 (I): N 119.530 119.530 119.732 -0.202 RESID 9 (I): HA 3.699 3.699 3.602 0.097 RESID 9 (I): CA 66.284 66.284 64.796 1.488 RESID 9 (I): CB 37.882 37.882 37.795 0.087 RESID 9 (I): H 8.391 8.391 7.389 1.002 RESID 10 (A): N 121.270 121.270 121.927 -0.657 RESID 10 (A): HA 4.140 4.140 3.873 0.267 RESID 10 (A): CA 55.569 55.569 55.248 0.321 RESID 10 (A): CB 17.977 17.977 17.952 0.025 RESID 10 (A): H 8.040 8.040 7.665 0.375 RESID 11 (E): N 119.830 119.830 119.238 0.592 RESID 11 (E): HA 4.159 4.159 4.019 0.140 RESID 11 (E): CA 59.438 59.438 59.221 0.217 RESID 11 (E): CB 29.098 29.098 29.468 -0.371 RESID 11 (E): H 7.841 7.841 7.505 0.336 RESID 12 (F): N 120.250 120.250 116.837 3.413 RESID 12 (F): HA 5.033 5.033 4.751 0.282 RESID 12 (F): CA 59.113 59.113 57.078 2.035 RESID 12 (F): CB 37.727 37.727 38.432 -0.705 RESID 12 (F): H 8.641 8.641 7.301 1.340 RESID 13 (K): N 123.680 123.680 122.099 1.581 RESID 13 (K): HA 4.038 4.038 4.039 -0.001 RESID 13 (K): CA 60.228 60.228 60.516 -0.288 RESID 13 (K): CB 32.020 32.020 32.154 -0.134 RESID 13 (K): H 9.273 9.273 8.321 0.952 RESID 14 (E): N 120.480 120.480 118.387 2.093 RESID 14 (E): HA 4.150 4.150 4.051 0.099 RESID 14 (E): CA 59.283 59.283 59.237 0.046 RESID 14 (E): CB 29.163 29.163 29.459 -0.296 RESID 14 (E): H 7.873 7.873 7.795 0.078 RESID 15 (A): N 122.590 122.590 121.796 0.794 RESID 15 (A): HA 4.285 4.285 4.240 0.045 RESID 15 (A): CA 55.370 55.370 54.789 0.581 RESID 15 (A): CB 18.190 18.190 18.617 -0.427 RESID 15 (A): H 8.045 8.045 7.744 0.301 RESID 16 (F): N 119.110 119.110 119.532 -0.422 RESID 16 (F): HA 3.314 3.314 3.897 -0.583 RESID 16 (F): CA 62.091 62.091 60.289 1.802 RESID 16 (F): CB 39.813 39.813 39.093 0.720 RESID 16 (F): H 8.804 8.804 8.343 0.461 RESID 17 (S): N 113.200 113.200 114.871 -1.671 RESID 17 (S): HA 4.139 4.139 3.898 0.241 RESID 17 (S): CA 61.542 61.542 61.491 0.051 RESID 17 (S): CB 63.424 63.424 63.148 0.276 RESID 17 (S): H 8.083 8.083 7.848 0.235 RESID 18 (L): N 120.840 120.840 120.053 0.787 RESID 18 (L): HA 3.981 3.981 3.907 0.074 RESID 18 (L): CA 57.258 57.258 57.518 -0.260 RESID 18 (L): CB 41.565 41.565 41.945 -0.380 RESID 18 (L): H 7.436 7.436 7.547 -0.111 RESID 19 (F): N 114.020 114.020 114.426 -0.406 RESID 19 (F): HA 4.237 4.237 4.137 0.100 RESID 19 (F): CA 59.258 59.258 60.004 -0.746 RESID 19 (F): CB 41.732 41.732 39.023 2.709 RESID 19 (F): H 7.180 7.180 7.365 -0.185 RESID 20 (D): N 117.440 117.440 118.372 -0.932 RESID 20 (D): HA 4.579 4.579 4.562 0.017 RESID 20 (D): CA 52.295 52.295 52.590 -0.295 RESID 20 (D): CB 39.167 39.167 39.192 -0.025 RESID 20 (D): H 7.844 7.844 7.370 0.474 RESID 21 (K): N 124.410 124.410 124.397 0.013 RESID 21 (K): HA 3.990 3.990 3.946 0.045 RESID 21 (K): CA 58.379 58.379 58.708 -0.329 RESID 21 (K): CB 32.623 32.623 32.424 0.199 RESID 21 (K): H 7.728 7.728 7.862 -0.134 RESID 22 (D): N 114.060 114.060 117.617 -3.557 RESID 22 (D): HA 4.625 4.625 4.469 0.156 RESID 22 (D): CA 52.921 52.921 55.772 -2.850 RESID 22 (D): CB 39.728 39.728 40.890 -1.162 RESID 22 (D): H 8.095 8.095 8.868 -0.773 RESID 23 (G): N 109.390 109.390 107.588 1.802 RESID 23 (G): CA 47.250 47.250 45.988 1.262 RESID 23 (G): H 7.717 7.717 7.927 -0.210 RESID 24 (D): N 120.860 120.860 120.229 0.631 RESID 24 (D): HA 4.564 4.564 4.614 -0.050 RESID 24 (D): CA 53.918 53.918 52.649 1.269 RESID 24 (D): CB 40.569 40.569 40.101 0.468 RESID 24 (D): H 8.472 8.472 8.123 0.349 RESID 25 (G): N 113.090 113.090 108.823 4.267 RESID 25 (G): CA 45.542 45.542 45.909 -0.367 RESID 25 (G): H 10.619 10.619 8.195 2.424 RESID 26 (T): N 112.600 112.600 110.363 2.237 RESID 26 (T): HA 5.391 5.391 5.276 0.115 RESID 26 (T): CA 59.883 59.883 59.886 -0.003 RESID 26 (T): CB 72.786 72.786 72.343 0.443 RESID 26 (T): H 8.211 8.211 8.697 -0.486 RESID 27 (I): N 126.830 126.830 123.778 3.052 RESID 27 (I): HA 4.895 4.895 4.494 0.401 RESID 27 (I): CA 60.856 60.856 60.352 0.504 RESID 27 (I): CB 39.926 39.926 39.857 0.069 RESID 27 (I): H 9.876 9.876 8.379 1.497 RESID 28 (T): N 116.500 116.500 117.841 -1.341 RESID 28 (T): HA 4.811 4.811 4.956 -0.145 RESID 28 (T): CA 59.216 59.216 59.661 -0.445 RESID 28 (T): CB 72.541 72.541 71.267 1.274 RESID 28 (T): H 8.439 8.439 9.319 -0.880 RESID 29 (T): N 112.850 112.850 115.733 -2.883 RESID 29 (T): HA 3.807 3.807 3.925 -0.118 RESID 29 (T): CA 66.516 66.516 66.088 0.428 RESID 29 (T): CB 68.018 68.018 68.205 -0.187 RESID 29 (T): H 9.238 9.238 8.986 0.252 RESID 30 (K): N 121.130 121.130 122.872 -1.742 RESID 30 (K): HA 4.170 4.170 3.993 0.177 RESID 30 (K): CA 59.377 59.377 59.644 -0.267 RESID 30 (K): CB 32.823 32.823 32.064 0.759 RESID 30 (K): H 7.688 7.688 8.214 -0.526 RESID 31 (E): N 121.920 121.920 119.499 2.421 RESID 31 (E): HA 4.062 4.062 4.018 0.044 RESID 31 (E): CA 59.579 59.579 59.435 0.144 RESID 31 (E): CB 29.837 29.837 29.666 0.171 RESID 31 (E): H 7.783 7.783 7.541 0.242 RESID 32 (L): N 120.570 120.570 121.023 -0.453 RESID 32 (L): HA 4.145 4.145 4.090 0.055 RESID 32 (L): CA 58.321 58.321 58.083 0.238 RESID 32 (L): CB 42.697 42.697 42.112 0.585 RESID 32 (L): H 8.705 8.705 8.136 0.569 RESID 33 (G): N 105.720 105.720 105.914 -0.194 RESID 33 (G): H 8.753 8.753 8.386 0.367 RESID 34 (T): N 118.370 118.370 118.610 -0.240 RESID 34 (T): HA 3.961 3.961 4.025 -0.064 RESID 34 (T): CA 67.097 67.097 66.381 0.716 RESID 34 (T): CB 68.869 68.869 68.370 0.499 RESID 34 (T): H 8.071 8.071 7.899 0.172 RESID 35 (V): N 122.170 122.170 121.763 0.407 RESID 35 (V): HA 3.609 3.609 3.869 -0.260 RESID 35 (V): CA 66.538 66.538 65.011 1.527 RESID 35 (V): CB 31.589 31.589 31.457 0.132 RESID 35 (V): H 7.738 7.738 7.632 0.106 RESID 36 (M): N 118.620 118.620 118.945 -0.325 RESID 36 (M): HA 4.043 4.043 4.127 -0.084 RESID 36 (M): CA 59.594 59.594 58.584 1.010 RESID 36 (M): CB 31.850 31.850 32.364 -0.513 RESID 36 (M): H 8.559 8.559 8.721 -0.162 RESID 37 (R): N 118.920 118.920 118.666 0.254 RESID 37 (R): HA 4.798 4.798 4.190 0.608 RESID 37 (R): CA 59.518 59.518 59.256 0.262 RESID 37 (R): CB 30.189 30.189 30.049 0.140 RESID 37 (R): H 8.638 8.638 8.423 0.215 RESID 38 (S): N 119.000 119.000 114.450 4.550 RESID 38 (S): HA 4.420 4.420 4.192 0.228 RESID 38 (S): CA 61.682 61.682 60.701 0.981 RESID 38 (S): CB 62.890 62.890 63.016 -0.126 RESID 38 (S): H 7.994 7.994 7.702 0.292 RESID 39 (L): N 120.790 120.790 121.626 -0.836 RESID 39 (L): HA 4.498 4.498 4.204 0.294 RESID 39 (L): CA 54.405 54.405 55.019 -0.614 RESID 39 (L): CB 41.979 41.979 41.961 0.018 RESID 39 (L): H 7.426 7.426 7.322 0.104 RESID 40 (G): N 106.830 106.830 107.508 -0.678 RESID 40 (G): CA 45.713 45.713 45.164 0.549 RESID 40 (G): H 7.896 7.896 7.738 0.158 RESID 41 (Q): N 118.330 118.330 119.270 -0.940 RESID 41 (Q): HA 4.503 4.503 4.530 -0.027 RESID 41 (Q): CA 54.585 54.585 54.323 0.262 RESID 41 (Q): CB 30.591 30.591 31.215 -0.624 RESID 41 (Q): H 7.865 7.865 7.660 0.205 RESID 42 (N): N 116.490 116.490 118.154 -1.664 RESID 42 (N): HA 5.214 5.214 5.021 0.193 RESID 42 (N): CA 51.351 51.351 51.236 0.115 RESID 42 (N): CB 39.402 39.402 38.215 1.187 RESID 42 (N): H 8.771 8.771 8.537 0.234 RESID 43 (P): HA 4.779 4.779 4.796 -0.017 RESID 43 (P): CA 62.475 62.475 62.794 -0.319 RESID 43 (P): CB 32.084 32.084 33.416 -1.333 RESID 44 (T): N 113.050 113.050 111.690 1.360 RESID 44 (T): HA 4.487 4.487 4.735 -0.248 RESID 44 (T): CA 60.565 60.565 59.875 0.690 RESID 44 (T): CB 71.260 71.260 71.667 -0.407 RESID 44 (T): H 8.808 8.808 8.095 0.713 RESID 45 (E): N 120.700 120.700 121.617 -0.917 RESID 45 (E): HA 4.001 4.001 4.001 0.000 RESID 45 (E): CA 60.082 60.082 59.689 0.393 RESID 45 (E): CB 29.129 29.129 29.180 -0.051 RESID 45 (E): H 8.842 8.842 9.007 -0.165 RESID 46 (A): N 120.880 120.880 121.584 -0.704 RESID 46 (A): HA 4.125 4.125 4.153 -0.028 RESID 46 (A): CA 55.125 55.125 54.856 0.269 RESID 46 (A): CB 18.342 18.342 18.020 0.322 RESID 46 (A): H 8.305 8.305 8.271 0.034 RESID 47 (E): N 118.780 118.780 119.562 -0.782 RESID 47 (E): HA 4.040 4.040 4.073 -0.033 RESID 47 (E): CA 59.144 59.144 59.112 0.032 RESID 47 (E): CB 29.886 29.886 29.669 0.217 RESID 47 (E): H 7.736 7.736 7.591 0.145 RESID 48 (L): N 120.120 120.120 119.561 0.559 RESID 48 (L): HA 4.079 4.079 4.081 -0.002 RESID 48 (L): CA 57.955 57.955 57.539 0.416 RESID 48 (L): CB 42.516 42.516 41.841 0.675 RESID 48 (L): H 8.169 8.169 7.968 0.201 RESID 49 (Q): N 118.390 118.390 119.606 -1.216 RESID 49 (Q): HA 3.849 3.849 3.916 -0.067 RESID 49 (Q): CA 58.676 58.676 59.307 -0.631 RESID 49 (Q): CB 28.341 28.341 28.149 0.192 RESID 49 (Q): H 8.235 8.235 8.192 0.043 RESID 50 (D): N 120.090 120.090 119.705 0.385 RESID 50 (D): HA 4.439 4.439 4.374 0.065 RESID 50 (D): CA 57.643 57.643 57.182 0.461 RESID 50 (D): CB 40.366 40.366 40.775 -0.409 RESID 50 (D): H 8.164 8.164 7.716 0.448 RESID 51 (M): N 119.330 119.330 118.423 0.907 RESID 51 (M): HA 4.021 4.021 4.008 0.012 RESID 51 (M): CA 59.332 59.332 59.937 -0.605 RESID 51 (M): CB 33.713 33.713 32.964 0.749 RESID 51 (M): H 7.909 7.909 7.457 0.452 RESID 52 (I): N 118.080 118.080 117.586 0.494 RESID 52 (I): HA 3.581 3.581 3.792 -0.211 RESID 52 (I): CA 64.476 64.476 64.292 0.184 RESID 52 (I): CB 37.177 37.177 37.581 -0.404 RESID 52 (I): H 7.767 7.767 8.200 -0.433 RESID 53 (N): N 117.980 117.980 119.658 -1.678 RESID 53 (N): HA 4.417 4.417 4.422 -0.005 RESID 53 (N): CA 55.988 55.988 56.012 -0.024 RESID 53 (N): CB 38.211 38.211 38.032 0.179 RESID 53 (N): H 8.669 8.669 8.808 -0.139 RESID 54 (E): N 116.350 116.350 118.211 -1.861 RESID 54 (E): HA 4.066 4.066 4.136 -0.070 RESID 54 (E): CA 58.930 58.930 58.862 0.068 RESID 54 (E): CB 30.404 30.404 29.693 0.711 RESID 54 (E): H 7.566 7.566 8.105 -0.539 RESID 55 (V): N 110.520 110.520 116.717 -6.197 RESID 55 (V): HA 4.366 4.366 4.287 0.079 RESID 55 (V): CA 61.089 61.089 60.260 0.829 RESID 55 (V): CB 33.088 33.088 32.808 0.280 RESID 55 (V): H 7.242 7.242 7.334 -0.092 RESID 56 (D): N 121.390 121.390 121.194 0.196 RESID 56 (D): HA 4.582 4.582 4.656 -0.074 RESID 56 (D): CA 53.916 53.916 53.522 0.394 RESID 56 (D): CB 40.588 40.588 40.353 0.235 RESID 56 (D): H 7.749 7.749 7.525 0.224 RESID 57 (A): N 131.640 131.640 129.906 1.734 RESID 57 (A): HA 4.247 4.247 4.233 0.014 RESID 57 (A): CA 54.341 54.341 53.418 0.923 RESID 57 (A): CB 19.800 19.800 19.962 -0.162 RESID 57 (A): H 8.323 8.323 8.130 0.193 RESID 58 (D): N 114.000 114.000 116.377 -2.377 RESID 58 (D): HA 4.682 4.682 4.621 0.061 RESID 58 (D): CA 52.705 52.705 53.157 -0.452 RESID 58 (D): CB 39.931 39.931 40.565 -0.634 RESID 58 (D): H 8.240 8.240 7.987 0.253 RESID 59 (G): N 108.660 108.660 108.572 0.088 RESID 59 (G): CA 47.306 47.306 46.092 1.214 RESID 59 (G): H 7.635 7.635 8.608 -0.973 RESID 60 (N): N 118.730 118.730 119.537 -0.807 RESID 60 (N): HA 4.658 4.658 4.694 -0.036 RESID 60 (N): CA 52.805 52.805 52.129 0.676 RESID 60 (N): CB 37.716 37.716 38.742 -1.026 RESID 60 (N): H 8.184 8.184 9.037 -0.853 RESID 61 (G): N 113.430 113.430 109.721 3.709 RESID 61 (G): CA 45.753 45.753 46.012 -0.259 RESID 61 (G): H 10.605 10.605 9.118 1.487 RESID 62 (T): N 108.750 108.750 109.880 -1.130 RESID 62 (T): HA 4.874 4.874 4.943 -0.069 RESID 62 (T): CA 59.541 59.541 59.690 -0.149 RESID 62 (T): CB 72.168 72.168 72.801 -0.633 RESID 62 (T): H 7.699 7.699 8.331 -0.632 RESID 63 (I): N 123.510 123.510 123.225 0.285 RESID 63 (I): HA 5.160 5.160 4.713 0.447 RESID 63 (I): CA 59.959 59.959 60.416 -0.457 RESID 63 (I): CB 39.836 39.836 39.653 0.183 RESID 63 (I): H 8.823 8.823 8.086 0.737 RESID 64 (D): N 128.370 128.370 128.091 0.279 RESID 64 (D): HA 5.463 5.463 5.125 0.338 RESID 64 (D): CA 52.257 52.257 53.123 -0.866 RESID 64 (D): CB 42.416 42.416 42.265 0.151 RESID 64 (D): H 8.946 8.946 8.266 0.680 RESID 65 (F): N 118.870 118.870 124.272 -5.402 RESID 65 (F): HA 4.028 4.028 3.654 0.374 RESID 65 (F): CA 63.404 63.404 62.521 0.883 RESID 65 (F): CB 36.123 36.123 36.689 -0.566 RESID 65 (F): H 9.000 9.000 8.475 0.525 RESID 66 (P): HA 3.918 3.918 3.541 0.377 RESID 66 (P): CA 66.799 66.799 65.707 1.093 RESID 66 (P): CB 30.789 30.789 30.713 0.076 RESID 67 (E): N 117.930 117.930 119.080 -1.150 RESID 67 (E): HA 4.088 4.088 3.968 0.120 RESID 67 (E): CA 58.965 58.965 59.228 -0.263 RESID 67 (E): CB 29.677 29.677 29.219 0.458 RESID 67 (E): H 8.185 8.185 7.788 0.397 RESID 68 (F): N 123.830 123.830 121.159 2.671 RESID 68 (F): HA 3.957 3.957 4.154 -0.197 RESID 68 (F): CA 61.439 61.439 60.907 0.532 RESID 68 (F): CB 40.429 40.429 39.219 1.210 RESID 68 (F): H 8.794 8.794 8.089 0.705 RESID 69 (L): N 119.410 119.410 119.345 0.065 RESID 69 (L): HA 3.394 3.394 3.569 -0.175 RESID 69 (L): CA 58.042 58.042 57.987 0.055 RESID 69 (L): CB 41.246 41.246 41.142 0.104 RESID 69 (L): H 8.662 8.662 8.154 0.508 RESID 70 (T): N 115.700 115.700 115.407 0.293 RESID 70 (T): HA 3.783 3.783 3.774 0.009 RESID 70 (T): CA 66.623 66.623 67.207 -0.583 RESID 70 (T): CB 68.592 68.592 68.412 0.180 RESID 70 (T): H 7.744 7.744 7.582 0.162 RESID 71 (M): N 121.350 121.350 121.103 0.247 RESID 71 (M): HA 3.889 3.889 3.944 -0.055 RESID 71 (M): CA 58.859 58.859 59.033 -0.174 RESID 71 (M): CB 32.676 32.676 32.464 0.212 RESID 71 (M): H 7.622 7.622 7.320 0.302 RESID 72 (M): N 117.390 117.390 116.362 1.028 RESID 72 (M): HA 3.973 3.973 3.936 0.037 RESID 72 (M): CA 56.030 56.030 57.455 -1.425 RESID 72 (M): CB 30.934 30.934 31.259 -0.325 RESID 72 (M): H 8.066 8.066 7.526 0.540 RESID 73 (A): N 121.670 121.670 120.853 0.817 RESID 73 (A): HA 4.103 4.103 4.127 -0.024 RESID 73 (A): CA 54.517 54.517 54.121 0.396 RESID 73 (A): CB 18.381 18.381 18.367 0.014 RESID 73 (A): H 8.276 8.276 7.709 0.567 RESID 74 (R): N 117.220 117.220 119.773 -2.553 RESID 74 (R): HA 4.113 4.113 3.924 0.189 RESID 74 (R): CA 58.327 58.327 59.267 -0.940 RESID 74 (R): CB 30.378 30.378 29.854 0.524 RESID 74 (R): H 7.539 7.539 8.165 -0.626 RESID 75 (K): N 119.120 119.120 119.124 -0.004 RESID 75 (K): HA 4.261 4.261 3.986 0.275 RESID 75 (K): CA 56.990 56.990 59.064 -2.074 RESID 75 (K): CB 32.412 32.412 31.907 0.505 RESID 75 (K): H 7.833 7.833 7.353 0.480 RESID 76 (M): N 118.860 118.860 116.337 2.523 RESID 76 (M): HA 4.370 4.370 4.229 0.141 RESID 76 (M): CA 56.700 56.700 58.008 -1.308 RESID 76 (M): CB 32.981 32.981 32.577 0.404 RESID 76 (M): H 8.000 8.000 7.563 0.437 RESID 77 (K): N 120.200 120.200 118.915 1.285 RESID 77 (K): HA 4.352 4.352 4.148 0.204 RESID 77 (K): CA 56.709 56.709 57.335 -0.626 RESID 77 (K): CB 33.138 33.138 33.106 0.032 RESID 77 (K): H 7.866 7.866 7.596 0.270 RESID 78 (D): N 121.430 121.430 117.598 3.832 RESID 78 (D): HA 4.691 4.691 4.380 0.311 RESID 78 (D): CA 54.771 54.771 55.582 -0.811 RESID 78 (D): CB 41.222 41.222 38.566 2.656 RESID 78 (D): H 8.250 8.250 8.644 -0.394 RESID 79 (T): N 114.390 114.390 112.653 1.737 RESID 79 (T): HA 4.337 4.337 4.151 0.186 RESID 79 (T): CA 62.349 62.349 64.454 -2.105 RESID 79 (T): CB 69.875 69.875 69.054 0.821 RESID 79 (T): H 8.093 8.093 7.875 0.217 RESID 80 (D): N 123.460 123.460 120.695 2.765 RESID 80 (D): HA 4.721 4.721 4.540 0.181 RESID 80 (D): CA 54.655 54.655 56.109 -1.454 RESID 80 (D): CB 41.416 41.416 39.677 1.739 RESID 80 (D): H 8.455 8.455 8.676 -0.221 RESID 81 (S): N 117.440 117.440 114.756 2.684 RESID 81 (S): HA 4.455 4.455 4.102 0.353 RESID 81 (S): CA 59.571 59.571 60.894 -1.323 RESID 81 (S): CB 63.825 63.825 62.628 1.197 RESID 81 (S): H 8.505 8.505 8.378 0.127 RESID 82 (E): N 122.380 122.380 121.857 0.523 RESID 82 (E): HA 4.185 4.185 3.927 0.258 RESID 82 (E): CA 58.800 58.800 59.164 -0.365 RESID 82 (E): CB 29.660 29.660 29.263 0.397 RESID 82 (E): H 8.508 8.508 7.623 0.885 RESID 83 (E): N 119.670 119.670 119.621 0.049 RESID 83 (E): HA 4.085 4.085 4.065 0.020 RESID 83 (E): CA 59.576 59.576 59.102 0.474 RESID 83 (E): CB 29.410 29.410 29.671 -0.261 RESID 83 (E): H 8.297 8.297 7.928 0.369 RESID 84 (E): N 118.700 118.700 118.795 -0.095 RESID 84 (E): HA 4.135 4.135 4.201 -0.066 RESID 84 (E): CA 59.523 59.523 58.525 0.998 RESID 84 (E): CB 29.607 29.607 29.542 0.065 RESID 84 (E): H 8.218 8.218 7.488 0.730 RESID 85 (I): N 121.500 121.500 120.201 1.299 RESID 85 (I): HA 3.981 3.981 3.777 0.204 RESID 85 (I): CA 64.941 64.941 65.659 -0.718 RESID 85 (I): CB 37.484 37.484 37.627 -0.143 RESID 85 (I): H 7.980 7.980 8.089 -0.109 RESID 86 (R): N 121.710 121.710 118.269 3.441 RESID 86 (R): HA 4.186 4.186 4.267 -0.081 RESID 86 (R): CA 60.202 60.202 59.431 0.771 RESID 86 (R): CB 30.026 30.026 29.927 0.099 RESID 86 (R): H 8.471 8.471 7.912 0.559 RESID 87 (E): N 118.710 118.710 119.959 -1.249 RESID 87 (E): HA 4.179 4.179 4.154 0.025 RESID 87 (E): CA 58.995 58.995 59.077 -0.082 RESID 87 (E): CB 29.201 29.201 29.722 -0.521 RESID 87 (E): H 8.211 8.211 7.713 0.498 RESID 88 (A): N 121.910 121.910 121.660 0.250 RESID 88 (A): HA 4.180 4.180 4.223 -0.043 RESID 88 (A): CA 55.275 55.275 55.289 -0.014 RESID 88 (A): CB 17.936 17.936 18.376 -0.440 RESID 88 (A): H 8.037 8.037 8.344 -0.307 RESID 89 (F): N 118.790 118.790 119.430 -0.640 RESID 89 (F): HA 3.188 3.188 3.800 -0.612 RESID 89 (F): CA 62.283 62.283 61.218 1.065 RESID 89 (F): CB 39.238 39.238 39.072 0.166 RESID 89 (F): H 8.623 8.623 7.872 0.751 RESID 90 (R): N 115.890 115.890 119.305 -3.415 RESID 90 (R): HA 3.906 3.906 4.150 -0.244 RESID 90 (R): CA 58.950 58.950 59.639 -0.689 RESID 90 (R): CB 30.414 30.414 30.125 0.289 RESID 90 (R): H 7.775 7.775 7.901 -0.126 RESID 91 (V): N 118.320 118.320 117.500 0.820 RESID 91 (V): HA 3.515 3.515 3.770 -0.255 RESID 91 (V): CA 65.726 65.726 64.765 0.961 RESID 91 (V): CB 31.579 31.579 31.515 0.064 RESID 91 (V): H 7.538 7.538 7.361 0.177 RESID 92 (F): N 115.750 115.750 116.931 -1.181 RESID 92 (F): HA 4.247 4.247 4.154 0.093 RESID 92 (F): CA 60.241 60.241 60.794 -0.553 RESID 92 (F): CB 40.951 40.951 39.233 1.718 RESID 92 (F): H 7.381 7.381 7.791 -0.410 RESID 93 (D): N 116.590 116.590 118.400 -1.810 RESID 93 (D): HA 4.590 4.590 4.697 -0.107 RESID 93 (D): CA 52.466 52.466 52.927 -0.461 RESID 93 (D): CB 38.478 38.478 39.551 -1.073 RESID 93 (D): H 7.900 7.900 7.980 -0.080 RESID 94 (K): N 126.160 126.160 125.334 0.826 RESID 94 (K): HA 3.945 3.945 3.979 -0.034 RESID 94 (K): CA 59.072 59.072 58.545 0.527 RESID 94 (K): CB 32.589 32.589 32.734 -0.145 RESID 94 (K): H 7.790 7.790 7.922 -0.132 RESID 95 (D): N 114.060 114.060 116.298 -2.238 RESID 95 (D): HA 4.579 4.579 4.499 0.080 RESID 95 (D): CA 53.120 53.120 54.879 -1.759 RESID 95 (D): CB 40.043 40.043 40.701 -0.658 RESID 95 (D): H 8.237 8.237 9.123 -0.886 RESID 96 (G): N 109.410 109.410 108.067 1.343 RESID 96 (G): CA 47.263 47.263 45.912 1.351 RESID 96 (G): H 7.839 7.839 8.474 -0.635 RESID 97 (N): N 119.630 119.630 120.186 -0.556 RESID 97 (N): HA 4.659 4.659 4.645 0.014 RESID 97 (N): CA 52.681 52.681 52.936 -0.255 RESID 97 (N): CB 38.311 38.311 38.771 -0.460 RESID 97 (N): H 8.377 8.377 8.259 0.118 RESID 98 (G): N 112.970 112.970 107.235 5.735 RESID 98 (G): CA 45.183 45.183 45.522 -0.339 RESID 98 (G): H 10.687 10.687 8.620 2.067 RESID 99 (Y): N 116.080 116.080 118.650 -2.570 RESID 99 (Y): HA 5.065 5.065 5.189 -0.124 RESID 99 (Y): CA 56.198 56.198 57.116 -0.918 RESID 99 (Y): CB 43.110 43.110 41.882 1.228 RESID 99 (Y): H 7.671 7.671 8.554 -0.883 RESID 100 (I): N 127.320 127.320 124.233 3.087 RESID 100 (I): HA 4.780 4.780 4.623 0.157 RESID 100 (I): CA 60.731 60.731 60.382 0.349 RESID 100 (I): CB 39.050 39.050 39.298 -0.248 RESID 100 (I): H 10.163 10.163 9.000 1.163 RESID 101 (S): N 123.810 123.810 122.954 0.856 RESID 101 (S): HA 4.898 4.898 4.880 0.018 RESID 101 (S): CA 55.840 55.840 56.381 -0.541 RESID 101 (S): CB 66.799 66.799 66.306 0.493 RESID 101 (S): H 8.970 8.970 8.098 0.872 RESID 102 (A): N 123.130 123.130 124.340 -1.210 RESID 102 (A): HA 3.927 3.927 3.974 -0.047 RESID 102 (A): CA 56.023 56.023 55.117 0.906 RESID 102 (A): CB 18.139 18.139 18.056 0.083 RESID 102 (A): H 9.269 9.269 8.867 0.402 RESID 103 (A): N 118.460 118.460 120.569 -2.109 RESID 103 (A): HA 4.058 4.058 4.099 -0.041 RESID 103 (A): CA 55.250 55.250 54.789 0.461 RESID 103 (A): CB 18.492 18.492 18.108 0.384 RESID 103 (A): H 8.294 8.294 8.462 -0.168 RESID 104 (E): N 120.070 120.070 119.021 1.049 RESID 104 (E): HA 4.073 4.073 4.026 0.047 RESID 104 (E): CA 59.567 59.567 59.151 0.416 RESID 104 (E): CB 29.262 29.262 29.498 -0.236 RESID 104 (E): H 7.939 7.939 7.646 0.293 RESID 105 (L): N 120.990 120.990 120.151 0.839 RESID 105 (L): HA 4.133 4.133 4.083 0.050 RESID 105 (L): CA 58.618 58.618 58.499 0.119 RESID 105 (L): CB 42.210 42.210 41.978 0.232 RESID 105 (L): H 8.534 8.534 7.555 0.979 RESID 106 (R): N 117.580 117.580 118.225 -0.645 RESID 106 (R): HA 3.832 3.832 3.984 -0.152 RESID 106 (R): CA 60.041 60.041 59.573 0.468 RESID 106 (R): CB 30.648 30.648 30.082 0.566 RESID 106 (R): H 8.667 8.667 7.790 0.877 RESID 107 (H): N 118.880 118.880 119.225 -0.345 RESID 107 (H): HA 4.338 4.338 4.286 0.052 RESID 107 (H): CA 59.771 59.771 58.777 0.994 RESID 107 (H): CB 30.491 30.491 29.653 0.838 RESID 107 (H): H 8.071 8.071 7.806 0.265 RESID 108 (V): N 119.170 119.170 118.903 0.267 RESID 108 (V): HA 3.556 3.556 3.458 0.098 RESID 108 (V): CA 66.580 66.580 66.471 0.109 RESID 108 (V): CB 31.920 31.920 31.271 0.649 RESID 108 (V): H 8.107 8.107 7.698 0.409 RESID 109 (M): N 116.290 116.290 117.563 -1.273 RESID 109 (M): HA 4.326 4.326 4.093 0.233 RESID 109 (M): CA 57.824 57.824 59.425 -1.601 RESID 109 (M): CB 31.052 31.052 32.526 -1.474 RESID 109 (M): H 8.280 8.280 8.017 0.263 RESID 110 (T): N 115.190 115.190 116.166 -0.976 RESID 110 (T): HA 4.166 4.166 4.198 -0.032 RESID 110 (T): CA 66.182 66.182 66.686 -0.504 RESID 110 (T): CB 68.951 68.951 68.523 0.427 RESID 110 (T): H 8.244 8.244 7.926 0.318 RESID 111 (N): N 122.310 122.310 119.945 2.365 RESID 111 (N): HA 4.502 4.502 4.540 -0.038 RESID 111 (N): CA 55.931 55.931 55.412 0.519 RESID 111 (N): CB 38.585 38.585 38.020 0.565 RESID 111 (N): H 7.904 7.904 7.882 0.022 RESID 112 (L): N 118.850 118.850 118.320 0.530 RESID 112 (L): HA 4.354 4.354 4.507 -0.153 RESID 112 (L): CA 55.274 55.274 54.608 0.666 RESID 112 (L): CB 42.218 42.218 41.740 0.478 RESID 112 (L): H 7.873 7.873 7.347 0.526 RESID 113 (G): N 106.700 106.700 108.003 -1.303 RESID 113 (G): CA 45.596 45.596 45.097 0.499 RESID 113 (G): H 7.844 7.844 7.726 0.118 RESID 114 (E): N 120.140 120.140 121.426 -1.286 RESID 114 (E): HA 4.459 4.459 4.502 -0.043 RESID 114 (E): CA 55.046 55.046 55.313 -0.267 RESID 114 (E): CB 30.469 30.469 31.399 -0.930 RESID 114 (E): H 7.946 7.946 7.767 0.179 RESID 115 (K): N 124.130 124.130 126.238 -2.108 RESID 115 (K): HA 4.394 4.394 4.594 -0.200 RESID 115 (K): CA 55.794 55.794 55.983 -0.189 RESID 115 (K): CB 32.191 32.191 33.413 -1.222 RESID 115 (K): H 8.646 8.646 8.642 0.004 RESID 116 (L): N 124.840 124.840 126.647 -1.807 RESID 116 (L): HA 4.793 4.793 4.813 -0.020 RESID 116 (L): CA 54.127 54.127 52.880 1.247 RESID 116 (L): CB 44.934 44.934 44.058 0.876 RESID 116 (L): H 8.097 8.097 8.370 -0.273 RESID 117 (T): N 114.690 114.690 111.119 3.571 RESID 117 (T): HA 4.492 4.492 4.538 -0.046 RESID 117 (T): CA 60.751 60.751 60.757 -0.006 RESID 117 (T): CB 71.303 71.303 71.189 0.114 RESID 117 (T): H 9.252 9.252 7.904 1.348 RESID 118 (D): N 121.130 121.130 122.545 -1.415 RESID 118 (D): HA 4.232 4.232 4.305 -0.073 RESID 118 (D): CA 58.080 58.080 57.361 0.719 RESID 118 (D): CB 39.870 39.870 40.704 -0.834 RESID 118 (D): H 8.936 8.936 8.913 0.023 RESID 119 (E): N 119.110 119.110 118.983 0.127 RESID 119 (E): HA 4.117 4.117 3.990 0.127 RESID 119 (E): CA 60.043 60.043 59.387 0.656 RESID 119 (E): CB 29.135 29.135 29.524 -0.389 RESID 119 (E): H 8.715 8.715 8.563 0.152 RESID 120 (E): N 120.680 120.680 118.710 1.970 RESID 120 (E): HA 4.062 4.062 4.109 -0.047 RESID 120 (E): CA 59.138 59.138 59.201 -0.063 RESID 120 (E): CB 30.420 30.420 29.617 0.802 RESID 120 (E): H 7.809 7.809 7.574 0.235 RESID 121 (V): N 120.660 120.660 119.564 1.096 RESID 121 (V): HA 3.637 3.637 3.807 -0.170 RESID 121 (V): CA 67.003 67.003 65.348 1.655 RESID 121 (V): CB 31.463 31.463 31.182 0.281 RESID 121 (V): H 8.079 8.079 7.856 0.223 RESID 122 (D): N 119.590 119.590 120.599 -1.009 RESID 122 (D): HA 4.349 4.349 4.302 0.047 RESID 122 (D): CA 57.718 57.718 57.755 -0.037 RESID 122 (D): CB 40.593 40.593 40.760 -0.167 RESID 122 (D): H 8.124 8.124 8.563 -0.439 RESID 123 (E): N 119.760 119.760 119.375 0.385 RESID 123 (E): HA 4.051 4.051 3.997 0.054 RESID 123 (E): CA 59.144 59.144 59.105 0.039 RESID 123 (E): CB 29.161 29.161 29.527 -0.366 RESID 123 (E): H 8.034 8.034 7.916 0.118 RESID 124 (M): N 119.580 119.580 119.222 0.358 RESID 124 (M): HA 4.024 4.024 4.094 -0.070 RESID 124 (M): CA 59.353 59.353 59.639 -0.286 RESID 124 (M): CB 33.497 33.497 32.877 0.620 RESID 124 (M): H 7.871 7.871 7.338 0.533 RESID 125 (I): N 118.210 118.210 119.358 -1.148 RESID 125 (I): HA 3.524 3.524 3.640 -0.116 RESID 125 (I): CA 63.855 63.855 65.036 -1.181 RESID 125 (I): CB 36.457 36.457 37.221 -0.764 RESID 125 (I): H 7.953 7.953 7.651 0.302 RESID 126 (R): N 118.420 118.420 118.706 -0.286 RESID 126 (R): HA 4.038 4.038 3.992 0.046 RESID 126 (R): CA 59.809 59.809 59.544 0.265 RESID 126 (R): CB 30.311 30.311 30.239 0.072 RESID 126 (R): H 8.228 8.228 7.692 0.536 RESID 127 (E): N 115.830 115.830 117.159 -1.329 RESID 127 (E): HA 4.026 4.026 4.167 -0.141 RESID 127 (E): CA 58.489 58.489 58.462 0.026 RESID 127 (E): CB 29.435 29.435 29.975 -0.540 RESID 127 (E): H 7.950 7.950 7.926 0.024 RESID 128 (A): N 119.010 119.010 119.240 -0.230 RESID 128 (A): HA 4.444 4.444 4.336 0.108 RESID 128 (A): CA 52.125 52.125 52.159 -0.034 RESID 128 (A): CB 21.322 21.322 19.757 1.565 RESID 128 (A): H 7.386 7.386 7.644 -0.258 RESID 129 (D): N 117.790 117.790 119.056 -1.266 RESID 129 (D): HA 4.516 4.516 4.856 -0.340 RESID 129 (D): CA 54.190 54.190 53.977 0.212 RESID 129 (D): CB 40.587 40.587 39.899 0.688 RESID 129 (D): H 7.913 7.913 7.749 0.164 RESID 130 (I): N 127.770 127.770 126.140 1.630 RESID 130 (I): HA 3.938 3.938 4.070 -0.132 RESID 130 (I): CA 63.431 63.431 62.818 0.613 RESID 130 (I): CB 38.748 38.748 38.320 0.428 RESID 130 (I): H 8.332 8.332 8.504 -0.172 RESID 131 (D): N 116.680 116.680 119.810 -3.130 RESID 131 (D): HA 4.493 4.493 4.591 -0.098 RESID 131 (D): CA 53.734 53.734 54.454 -0.720 RESID 131 (D): CB 40.062 40.062 40.957 -0.895 RESID 131 (D): H 8.371 8.371 9.092 -0.721 RESID 132 (G): N 108.680 108.680 108.859 -0.179 RESID 132 (G): CA 47.587 47.587 45.372 2.215 RESID 132 (G): H 7.636 7.636 8.099 -0.463 RESID 133 (D): N 120.930 120.930 120.767 0.163 RESID 133 (D): HA 4.530 4.530 4.553 -0.023 RESID 133 (D): CA 53.845 53.845 53.583 0.262 RESID 133 (D): CB 40.322 40.322 40.897 -0.575 RESID 133 (D): H 8.378 8.378 8.770 -0.392 RESID 134 (G): N 112.990 112.990 108.203 4.787 RESID 134 (G): CA 45.855 45.855 45.391 0.464 RESID 134 (G): H 10.401 10.401 7.962 2.439 RESID 135 (Q): N 115.490 115.490 117.565 -2.075 RESID 135 (Q): HA 4.887 4.887 4.720 0.167 RESID 135 (Q): CA 53.289 53.289 54.161 -0.872 RESID 135 (Q): CB 32.515 32.515 32.702 -0.187 RESID 135 (Q): H 8.007 8.007 8.731 -0.724 RESID 136 (V): N 125.480 125.480 122.033 3.447 RESID 136 (V): HA 5.213 5.213 4.707 0.506 RESID 136 (V): CA 61.784 61.784 60.354 1.430 RESID 136 (V): CB 33.839 33.839 31.494 2.345 RESID 136 (V): H 9.167 9.167 8.179 0.988 RESID 137 (N): N 129.140 129.140 125.631 3.509 RESID 137 (N): HA 5.288 5.288 5.123 0.165 RESID 137 (N): CA 51.176 51.176 50.960 0.216 RESID 137 (N): CB 38.446 38.446 40.158 -1.712 RESID 137 (N): H 9.576 9.576 8.001 1.575 RESID 138 (Y): N 118.600 118.600 120.972 -2.372 RESID 138 (Y): HA 3.456 3.456 4.154 -0.698 RESID 138 (Y): CA 62.842 62.842 63.392 -0.550 RESID 138 (Y): CB 37.805 37.805 37.959 -0.154 RESID 138 (Y): H 8.464 8.464 8.835 -0.371 RESID 139 (E): N 118.470 118.470 118.901 -0.431 RESID 139 (E): HA 3.686 3.686 3.967 -0.281 RESID 139 (E): CA 60.456 60.456 60.247 0.209 RESID 139 (E): CB 29.008 29.008 28.742 0.266 RESID 139 (E): H 8.152 8.152 8.842 -0.690 RESID 140 (E): N 119.970 119.970 119.843 0.127 RESID 140 (E): HA 4.025 4.025 4.105 -0.080 RESID 140 (E): CA 58.655 58.655 59.076 -0.421 RESID 140 (E): CB 29.868 29.868 29.464 0.404 RESID 140 (E): H 8.815 8.815 8.276 0.539 RESID 141 (F): N 124.860 124.860 121.769 3.091 RESID 141 (F): HA 4.000 4.000 4.213 -0.213 RESID 141 (F): CA 61.733 61.733 61.301 0.432 RESID 141 (F): CB 40.089 40.089 39.198 0.891 RESID 141 (F): H 8.927 8.927 8.763 0.164 RESID 142 (V): N 119.400 119.400 118.883 0.517 RESID 142 (V): HA 3.152 3.152 3.463 -0.311 RESID 142 (V): CA 67.139 67.139 65.380 1.759 RESID 142 (V): CB 31.622 31.622 31.186 0.436 RESID 142 (V): H 8.635 8.635 8.665 -0.030 RESID 143 (Q): N 118.420 118.420 119.131 -0.711 RESID 143 (Q): HA 3.902 3.902 4.050 -0.148 RESID 143 (Q): CA 58.894 58.894 58.136 0.758 RESID 143 (Q): CB 28.186 28.186 28.425 -0.239 RESID 143 (Q): H 7.516 7.516 8.085 -0.569 RESID 144 (M): N 119.410 119.410 119.043 0.367 RESID 144 (M): HA 4.113 4.113 4.114 -0.001 RESID 144 (M): CA 58.360 58.360 58.573 -0.213 RESID 144 (M): CB 33.188 33.188 32.839 0.349 RESID 144 (M): H 7.867 7.867 8.369 -0.502 RESID 145 (M): N 114.770 114.770 112.428 2.342 RESID 145 (M): HA 4.263 4.263 4.479 -0.216 RESID 145 (M): CA 55.607 55.607 54.443 1.164 RESID 145 (M): CB 32.224 32.224 32.076 0.148 RESID 145 (M): H 7.796 7.796 7.410 0.386 RESID 146 (T): N 111.500 111.500 117.523 -6.023 RESID 146 (T): HA 4.325 4.325 4.328 -0.003 RESID 146 (T): CA 62.420 62.420 61.813 0.607 RESID 146 (T): CB 70.327 70.327 67.532 2.795 RESID 146 (T): H 7.591 7.591 7.399 0.192 RESID 147 (A): N 127.110 127.110 124.386 2.724 RESID 147 (A): HA 4.319 4.319 4.623 -0.304 RESID 147 (A): CA 52.991 52.991 51.200 1.791 RESID 147 (A): CB 19.162 19.162 20.575 -1.413 RESID 147 (A): H 7.827 7.827 7.493 0.334 N HA C CA CB H RESID 3 (Q): -0.532 0.035 ----- 0.349 0.836 0.626 RESID 4 (L): -5.705 0.150 ----- 0.336 -0.117 -0.084 RESID 5 (T): -1.541 -0.115 ----- 0.448 -0.628 0.265 RESID 6 (E): -2.416 0.041 ----- 0.259 -0.017 0.100 RESID 7 (E): 1.464 0.049 ----- 0.977 0.163 0.090 RESID 8 (Q): 1.992 -0.167 ----- 0.335 0.619 0.358 RESID 9 (I): -0.202 0.097 ----- 1.488 0.087 1.002 RESID 10 (A): -0.657 0.267 ----- 0.321 0.025 0.375 RESID 11 (E): 0.592 0.140 ----- 0.217 -0.371 0.336 RESID 12 (F): 3.413 0.282 ----- 2.035 -0.705 1.340 RESID 13 (K): 1.581 -0.001 ----- -0.288 -0.134 0.952 RESID 14 (E): 2.093 0.099 ----- 0.046 -0.296 0.078 RESID 15 (A): 0.794 0.045 ----- 0.581 -0.427 0.301 RESID 16 (F): -0.422 -0.583 ----- 1.802 0.720 0.461 RESID 17 (S): -1.671 0.241 ----- 0.051 0.276 0.235 RESID 18 (L): 0.787 0.074 ----- -0.260 -0.380 -0.111 RESID 19 (F): -0.406 0.100 ----- -0.746 2.709 -0.185 RESID 20 (D): -0.932 0.017 ----- -0.295 -0.025 0.474 RESID 21 (K): 0.013 0.045 ----- -0.329 0.199 -0.134 RESID 22 (D): -3.557 0.156 ----- -2.850 -1.162 -0.773 RESID 23 (G): 1.802 ----- ----- 1.262 ----- -0.210 RESID 24 (D): 0.631 -0.050 ----- 1.269 0.468 0.349 RESID 25 (G): 4.267 ----- ----- -0.367 ----- 2.424 RESID 26 (T): 2.237 0.115 ----- -0.003 0.443 -0.486 RESID 27 (I): 3.052 0.401 ----- 0.504 0.069 1.497 RESID 28 (T): -1.341 -0.145 ----- -0.445 1.274 -0.880 RESID 29 (T): -2.883 -0.118 ----- 0.428 -0.187 0.252 RESID 30 (K): -1.742 0.177 ----- -0.267 0.759 -0.526 RESID 31 (E): 2.421 0.044 ----- 0.144 0.171 0.242 RESID 32 (L): -0.453 0.055 ----- 0.238 0.585 0.569 RESID 33 (G): -0.194 ----- ----- ----- ----- 0.367 RESID 34 (T): -0.240 -0.064 ----- 0.716 0.499 0.172 RESID 35 (V): 0.407 -0.260 ----- 1.527 0.132 0.106 RESID 36 (M): -0.325 -0.084 ----- 1.010 -0.513 -0.162 RESID 37 (R): 0.254 0.608 ----- 0.262 0.140 0.215 RESID 38 (S): 4.550 0.228 ----- 0.981 -0.126 0.292 RESID 39 (L): -0.836 0.294 ----- -0.614 0.018 0.104 RESID 40 (G): -0.678 ----- ----- 0.549 ----- 0.158 RESID 41 (Q): -0.940 -0.027 ----- 0.262 -0.624 0.205 RESID 42 (N): -1.664 0.193 ----- 0.115 1.187 0.234 RESID 43 (P): ----- -0.017 ----- -0.319 -1.333 ----- RESID 44 (T): 1.360 -0.248 ----- 0.690 -0.407 0.713 RESID 45 (E): -0.917 0.000 ----- 0.393 -0.051 -0.165 RESID 46 (A): -0.704 -0.028 ----- 0.269 0.322 0.034 RESID 47 (E): -0.782 -0.033 ----- 0.032 0.217 0.145 RESID 48 (L): 0.559 -0.002 ----- 0.416 0.675 0.201 RESID 49 (Q): -1.216 -0.067 ----- -0.631 0.192 0.043 RESID 50 (D): 0.385 0.065 ----- 0.461 -0.409 0.448 RESID 51 (M): 0.907 0.012 ----- -0.605 0.749 0.452 RESID 52 (I): 0.494 -0.211 ----- 0.184 -0.404 -0.433 RESID 53 (N): -1.678 -0.005 ----- -0.024 0.179 -0.139 RESID 54 (E): -1.861 -0.070 ----- 0.068 0.711 -0.539 RESID 55 (V): -6.197 0.079 ----- 0.829 0.280 -0.092 RESID 56 (D): 0.196 -0.074 ----- 0.394 0.235 0.224 RESID 57 (A): 1.734 0.014 ----- 0.923 -0.162 0.193 RESID 58 (D): -2.377 0.061 ----- -0.452 -0.634 0.253 RESID 59 (G): 0.088 ----- ----- 1.214 ----- -0.973 RESID 60 (N): -0.807 -0.036 ----- 0.676 -1.026 -0.853 RESID 61 (G): 3.709 ----- ----- -0.259 ----- 1.487 RESID 62 (T): -1.130 -0.069 ----- -0.149 -0.633 -0.632 RESID 63 (I): 0.285 0.447 ----- -0.457 0.183 0.737 RESID 64 (D): 0.279 0.338 ----- -0.866 0.151 0.680 RESID 65 (F): -5.402 0.374 ----- 0.883 -0.566 0.525 RESID 66 (P): ----- 0.377 ----- 1.093 0.076 ----- RESID 67 (E): -1.150 0.120 ----- -0.263 0.458 0.397 RESID 68 (F): 2.671 -0.197 ----- 0.532 1.210 0.705 RESID 69 (L): 0.065 -0.175 ----- 0.055 0.104 0.508 RESID 70 (T): 0.293 0.009 ----- -0.583 0.180 0.162 RESID 71 (M): 0.247 -0.055 ----- -0.174 0.212 0.302 RESID 72 (M): 1.028 0.037 ----- -1.425 -0.325 0.540 RESID 73 (A): 0.817 -0.024 ----- 0.396 0.014 0.567 RESID 74 (R): -2.553 0.189 ----- -0.940 0.524 -0.626 RESID 75 (K): -0.004 0.275 ----- -2.074 0.505 0.480 RESID 76 (M): 2.523 0.141 ----- -1.308 0.404 0.437 RESID 77 (K): 1.285 0.204 ----- -0.626 0.032 0.270 RESID 78 (D): 3.832 0.311 ----- -0.811 2.656 -0.394 RESID 79 (T): 1.737 0.186 ----- -2.105 0.821 0.217 RESID 80 (D): 2.765 0.181 ----- -1.454 1.739 -0.221 RESID 81 (S): 2.684 0.353 ----- -1.323 1.197 0.127 RESID 82 (E): 0.523 0.258 ----- -0.365 0.397 0.885 RESID 83 (E): 0.049 0.020 ----- 0.474 -0.261 0.369 RESID 84 (E): -0.095 -0.066 ----- 0.998 0.065 0.730 RESID 85 (I): 1.299 0.204 ----- -0.718 -0.143 -0.109 RESID 86 (R): 3.441 -0.081 ----- 0.771 0.099 0.559 RESID 87 (E): -1.249 0.025 ----- -0.082 -0.521 0.498 RESID 88 (A): 0.250 -0.043 ----- -0.014 -0.440 -0.307 RESID 89 (F): -0.640 -0.612 ----- 1.065 0.166 0.751 RESID 90 (R): -3.415 -0.244 ----- -0.689 0.289 -0.126 RESID 91 (V): 0.820 -0.255 ----- 0.961 0.064 0.177 RESID 92 (F): -1.181 0.093 ----- -0.553 1.718 -0.410 RESID 93 (D): -1.810 -0.107 ----- -0.461 -1.073 -0.080 RESID 94 (K): 0.826 -0.034 ----- 0.527 -0.145 -0.132 RESID 95 (D): -2.238 0.080 ----- -1.759 -0.658 -0.886 RESID 96 (G): 1.343 ----- ----- 1.351 ----- -0.635 RESID 97 (N): -0.556 0.014 ----- -0.255 -0.460 0.118 RESID 98 (G): 5.735 ----- ----- -0.339 ----- 2.067 RESID 99 (Y): -2.570 -0.124 ----- -0.918 1.228 -0.883 RESID 100 (I): 3.087 0.157 ----- 0.349 -0.248 1.163 RESID 101 (S): 0.856 0.018 ----- -0.541 0.493 0.872 RESID 102 (A): -1.210 -0.047 ----- 0.906 0.083 0.402 RESID 103 (A): -2.109 -0.041 ----- 0.461 0.384 -0.168 RESID 104 (E): 1.049 0.047 ----- 0.416 -0.236 0.293 RESID 105 (L): 0.839 0.050 ----- 0.119 0.232 0.979 RESID 106 (R): -0.645 -0.152 ----- 0.468 0.566 0.877 RESID 107 (H): -0.345 0.052 ----- 0.994 0.838 0.265 RESID 108 (V): 0.267 0.098 ----- 0.109 0.649 0.409 RESID 109 (M): -1.273 0.233 ----- -1.601 -1.474 0.263 RESID 110 (T): -0.976 -0.032 ----- -0.504 0.427 0.318 RESID 111 (N): 2.365 -0.038 ----- 0.519 0.565 0.022 RESID 112 (L): 0.530 -0.153 ----- 0.666 0.478 0.526 RESID 113 (G): -1.303 ----- ----- 0.499 ----- 0.118 RESID 114 (E): -1.286 -0.043 ----- -0.267 -0.930 0.179 RESID 115 (K): -2.108 -0.200 ----- -0.189 -1.222 0.004 RESID 116 (L): -1.807 -0.020 ----- 1.247 0.876 -0.273 RESID 117 (T): 3.571 -0.046 ----- -0.006 0.114 1.348 RESID 118 (D): -1.415 -0.073 ----- 0.719 -0.834 0.023 RESID 119 (E): 0.127 0.127 ----- 0.656 -0.389 0.152 RESID 120 (E): 1.970 -0.047 ----- -0.063 0.802 0.235 RESID 121 (V): 1.096 -0.170 ----- 1.655 0.281 0.223 RESID 122 (D): -1.009 0.047 ----- -0.037 -0.167 -0.439 RESID 123 (E): 0.385 0.054 ----- 0.039 -0.366 0.118 RESID 124 (M): 0.358 -0.070 ----- -0.286 0.620 0.533 RESID 125 (I): -1.148 -0.116 ----- -1.181 -0.764 0.302 RESID 126 (R): -0.286 0.046 ----- 0.265 0.072 0.536 RESID 127 (E): -1.329 -0.141 ----- 0.026 -0.540 0.024 RESID 128 (A): -0.230 0.108 ----- -0.034 1.565 -0.258 RESID 129 (D): -1.266 -0.340 ----- 0.212 0.688 0.164 RESID 130 (I): 1.630 -0.132 ----- 0.613 0.428 -0.172 RESID 131 (D): -3.130 -0.098 ----- -0.720 -0.895 -0.721 RESID 132 (G): -0.179 ----- ----- 2.215 ----- -0.463 RESID 133 (D): 0.163 -0.023 ----- 0.262 -0.575 -0.392 RESID 134 (G): 4.787 ----- ----- 0.464 ----- 2.439 RESID 135 (Q): -2.075 0.167 ----- -0.872 -0.187 -0.724 RESID 136 (V): 3.447 0.506 ----- 1.430 2.345 0.988 RESID 137 (N): 3.509 0.165 ----- 0.216 -1.712 1.575 RESID 138 (Y): -2.372 -0.698 ----- -0.550 -0.154 -0.371 RESID 139 (E): -0.431 -0.281 ----- 0.209 0.266 -0.690 RESID 140 (E): 0.127 -0.080 ----- -0.421 0.404 0.539 RESID 141 (F): 3.091 -0.213 ----- 0.432 0.891 0.164 RESID 142 (V): 0.517 -0.311 ----- 1.759 0.436 -0.030 RESID 143 (Q): -0.711 -0.148 ----- 0.758 -0.239 -0.569 RESID 144 (M): 0.367 -0.001 ----- -0.213 0.349 -0.502 RESID 145 (M): 2.342 -0.216 ----- 1.164 0.148 0.386 RESID 146 (T): -6.023 -0.003 ----- 0.607 2.795 0.192 RESID 147 (A): 2.724 -0.304 ----- 1.791 -1.413 0.334 DATA CS_STAT_INFO N RMS: 2.052 ppm Count: 143 Average Difference: -0.079 +/- 2.057 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 157 Average Difference: -0.044 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.840 ppm Count: 145 Average Difference: -0.137 +/- 0.831 ppm DATA CS_STAT_INFO CB RMS: 0.773 ppm Count: 135 Average Difference: -0.145 +/- 0.762 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 143 Average Difference: -0.211 +/- 0.591 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.654 4.654 4.525 0.129 RESID 2 (D): CA 54.799 54.799 54.882 -0.083 RESID 2 (D): CB 41.496 41.496 41.206 0.290 RESID 3 (Q): N 119.900 119.900 118.947 0.953 RESID 3 (Q): HA 4.399 4.399 4.426 -0.027 RESID 3 (Q): CA 55.646 55.646 54.614 1.032 RESID 3 (Q): CB 29.996 29.996 31.098 -1.102 RESID 3 (Q): H 8.385 8.385 7.753 0.632 RESID 4 (L): N 123.270 123.270 123.674 -0.404 RESID 4 (L): HA 4.681 4.681 4.331 0.350 RESID 4 (L): CA 54.516 54.516 55.012 -0.496 RESID 4 (L): CB 43.666 43.666 42.950 0.716 RESID 4 (L): H 8.351 8.351 8.313 0.038 RESID 5 (T): N 113.150 113.150 115.072 -1.922 RESID 5 (T): HA 4.479 4.479 4.626 -0.147 RESID 5 (T): CA 60.553 60.553 60.798 -0.245 RESID 5 (T): CB 71.232 71.232 71.857 -0.625 RESID 5 (T): H 8.764 8.764 8.227 0.537 RESID 6 (E): N 120.490 120.490 122.929 -2.439 RESID 6 (E): HA 3.994 3.994 3.942 0.052 RESID 6 (E): CA 60.091 60.091 59.916 0.175 RESID 6 (E): CB 29.307 29.307 29.626 -0.319 RESID 6 (E): H 9.066 9.066 9.012 0.054 RESID 7 (E): N 119.640 119.640 118.772 0.868 RESID 7 (E): HA 4.081 4.081 4.020 0.061 RESID 7 (E): CA 60.055 60.055 58.931 1.124 RESID 7 (E): CB 29.194 29.194 29.072 0.122 RESID 7 (E): H 8.769 8.769 8.620 0.149 RESID 8 (Q): N 120.420 120.420 118.554 1.866 RESID 8 (Q): HA 3.857 3.857 3.968 -0.111 RESID 8 (Q): CA 58.691 58.691 58.459 0.232 RESID 8 (Q): CB 29.295 29.295 28.590 0.705 RESID 8 (Q): H 7.779 7.779 7.463 0.316 RESID 9 (I): N 119.530 119.530 119.646 -0.116 RESID 9 (I): HA 3.699 3.699 3.625 0.074 RESID 9 (I): CA 66.284 66.284 64.738 1.546 RESID 9 (I): CB 37.882 37.882 37.784 0.098 RESID 9 (I): H 8.391 8.391 7.355 1.036 RESID 10 (A): N 121.270 121.270 121.713 -0.443 RESID 10 (A): HA 4.140 4.140 3.923 0.217 RESID 10 (A): CA 55.569 55.569 55.269 0.300 RESID 10 (A): CB 17.977 17.977 17.782 0.195 RESID 10 (A): H 8.040 8.040 7.634 0.406 RESID 11 (E): N 119.830 119.830 119.088 0.742 RESID 11 (E): HA 4.159 4.159 3.977 0.182 RESID 11 (E): CA 59.438 59.438 59.372 0.066 RESID 11 (E): CB 29.098 29.098 29.466 -0.368 RESID 11 (E): H 7.841 7.841 7.457 0.384 RESID 12 (F): N 120.250 120.250 116.907 3.343 RESID 12 (F): HA 5.033 5.033 4.745 0.288 RESID 12 (F): CA 59.113 59.113 57.212 1.901 RESID 12 (F): CB 37.727 37.727 38.458 -0.731 RESID 12 (F): H 8.641 8.641 7.278 1.363 RESID 13 (K): N 123.680 123.680 121.857 1.823 RESID 13 (K): HA 4.038 4.038 4.014 0.024 RESID 13 (K): CA 60.228 60.228 60.420 -0.192 RESID 13 (K): CB 32.020 32.020 32.191 -0.171 RESID 13 (K): H 9.273 9.273 8.223 1.050 RESID 14 (E): N 120.480 120.480 119.192 1.288 RESID 14 (E): HA 4.150 4.150 4.084 0.066 RESID 14 (E): CA 59.283 59.283 59.135 0.148 RESID 14 (E): CB 29.163 29.163 29.313 -0.150 RESID 14 (E): H 7.873 7.873 7.696 0.177 RESID 15 (A): N 122.590 122.590 121.733 0.857 RESID 15 (A): HA 4.285 4.285 4.156 0.129 RESID 15 (A): CA 55.370 55.370 54.969 0.401 RESID 15 (A): CB 18.190 18.190 18.636 -0.446 RESID 15 (A): H 8.045 8.045 7.600 0.445 RESID 16 (F): N 119.110 119.110 119.276 -0.166 RESID 16 (F): HA 3.314 3.314 3.932 -0.618 RESID 16 (F): CA 62.091 62.091 60.385 1.706 RESID 16 (F): CB 39.813 39.813 39.271 0.542 RESID 16 (F): H 8.804 8.804 8.392 0.412 RESID 17 (S): N 113.200 113.200 113.887 -0.687 RESID 17 (S): HA 4.139 4.139 3.941 0.198 RESID 17 (S): CA 61.542 61.542 60.704 0.838 RESID 17 (S): CB 63.424 63.424 63.215 0.209 RESID 17 (S): H 8.083 8.083 7.940 0.143 RESID 18 (L): N 120.840 120.840 121.088 -0.248 RESID 18 (L): HA 3.981 3.981 3.994 -0.013 RESID 18 (L): CA 57.258 57.258 57.212 0.046 RESID 18 (L): CB 41.565 41.565 42.096 -0.531 RESID 18 (L): H 7.436 7.436 7.320 0.116 RESID 19 (F): N 114.020 114.020 114.240 -0.220 RESID 19 (F): HA 4.237 4.237 4.162 0.075 RESID 19 (F): CA 59.258 59.258 59.949 -0.691 RESID 19 (F): CB 41.732 41.732 39.122 2.610 RESID 19 (F): H 7.180 7.180 7.389 -0.209 RESID 20 (D): N 117.440 117.440 118.531 -1.091 RESID 20 (D): HA 4.579 4.579 4.671 -0.092 RESID 20 (D): CA 52.295 52.295 52.571 -0.276 RESID 20 (D): CB 39.167 39.167 39.233 -0.065 RESID 20 (D): H 7.844 7.844 7.469 0.375 RESID 21 (K): N 124.410 124.410 124.092 0.318 RESID 21 (K): HA 3.990 3.990 3.972 0.018 RESID 21 (K): CA 58.379 58.379 58.550 -0.171 RESID 21 (K): CB 32.623 32.623 32.427 0.196 RESID 21 (K): H 7.728 7.728 7.863 -0.135 RESID 22 (D): N 114.060 114.060 117.724 -3.664 RESID 22 (D): HA 4.625 4.625 4.468 0.157 RESID 22 (D): CA 52.921 52.921 55.830 -2.909 RESID 22 (D): CB 39.728 39.728 40.915 -1.187 RESID 22 (D): H 8.095 8.095 8.815 -0.720 RESID 23 (G): N 109.390 109.390 107.543 1.847 RESID 23 (G): CA 47.250 47.250 45.988 1.262 RESID 23 (G): H 7.717 7.717 7.876 -0.159 RESID 24 (D): N 120.860 120.860 120.710 0.150 RESID 24 (D): HA 4.564 4.564 4.614 -0.050 RESID 24 (D): CA 53.918 53.918 52.995 0.923 RESID 24 (D): CB 40.569 40.569 40.089 0.480 RESID 24 (D): H 8.472 8.472 8.113 0.359 RESID 25 (G): N 113.090 113.090 108.874 4.216 RESID 25 (G): CA 45.542 45.542 45.665 -0.123 RESID 25 (G): H 10.619 10.619 8.231 2.388 RESID 26 (T): N 112.600 112.600 111.243 1.357 RESID 26 (T): HA 5.391 5.391 5.255 0.136 RESID 26 (T): CA 59.883 59.883 59.854 0.029 RESID 26 (T): CB 72.786 72.786 72.123 0.663 RESID 26 (T): H 8.211 8.211 8.635 -0.424 RESID 27 (I): N 126.830 126.830 123.792 3.038 RESID 27 (I): HA 4.895 4.895 4.485 0.410 RESID 27 (I): CA 60.856 60.856 60.388 0.468 RESID 27 (I): CB 39.926 39.926 39.639 0.287 RESID 27 (I): H 9.876 9.876 8.349 1.527 RESID 28 (T): N 116.500 116.500 116.927 -0.427 RESID 28 (T): HA 4.811 4.811 4.926 -0.115 RESID 28 (T): CA 59.216 59.216 59.723 -0.507 RESID 28 (T): CB 72.541 72.541 71.909 0.632 RESID 28 (T): H 8.439 8.439 9.321 -0.882 RESID 29 (T): N 112.850 112.850 114.266 -1.416 RESID 29 (T): HA 3.807 3.807 3.895 -0.088 RESID 29 (T): CA 66.516 66.516 66.469 0.047 RESID 29 (T): CB 68.018 68.018 68.516 -0.498 RESID 29 (T): H 9.238 9.238 9.012 0.226 RESID 30 (K): N 121.130 121.130 123.161 -2.031 RESID 30 (K): HA 4.170 4.170 4.003 0.167 RESID 30 (K): CA 59.377 59.377 59.659 -0.282 RESID 30 (K): CB 32.823 32.823 32.069 0.754 RESID 30 (K): H 7.688 7.688 8.294 -0.606 RESID 31 (E): N 121.920 121.920 119.626 2.294 RESID 31 (E): HA 4.062 4.062 4.034 0.028 RESID 31 (E): CA 59.579 59.579 59.385 0.195 RESID 31 (E): CB 29.837 29.837 29.679 0.158 RESID 31 (E): H 7.783 7.783 7.523 0.260 RESID 32 (L): N 120.570 120.570 120.842 -0.272 RESID 32 (L): HA 4.145 4.145 4.085 0.060 RESID 32 (L): CA 58.321 58.321 58.068 0.253 RESID 32 (L): CB 42.697 42.697 42.097 0.600 RESID 32 (L): H 8.705 8.705 8.040 0.665 RESID 33 (G): N 105.720 105.720 105.972 -0.252 RESID 33 (G): H 8.753 8.753 8.338 0.415 RESID 34 (T): N 118.370 118.370 119.059 -0.689 RESID 34 (T): HA 3.961 3.961 3.912 0.049 RESID 34 (T): CA 67.097 67.097 67.643 -0.546 RESID 34 (T): CB 68.869 68.869 68.752 0.117 RESID 34 (T): H 8.071 8.071 7.835 0.236 RESID 35 (V): N 122.170 122.170 121.977 0.193 RESID 35 (V): HA 3.609 3.609 3.744 -0.135 RESID 35 (V): CA 66.538 66.538 65.155 1.383 RESID 35 (V): CB 31.589 31.589 31.776 -0.187 RESID 35 (V): H 7.738 7.738 7.491 0.247 RESID 36 (M): N 118.620 118.620 118.877 -0.257 RESID 36 (M): HA 4.043 4.043 4.124 -0.081 RESID 36 (M): CA 59.594 59.594 58.698 0.896 RESID 36 (M): CB 31.850 31.850 32.499 -0.649 RESID 36 (M): H 8.559 8.559 8.601 -0.042 RESID 37 (R): N 118.920 118.920 119.024 -0.104 RESID 37 (R): HA 4.798 4.798 4.220 0.578 RESID 37 (R): CA 59.518 59.518 59.518 -0.000 RESID 37 (R): CB 30.189 30.189 30.011 0.178 RESID 37 (R): H 8.638 8.638 8.574 0.064 RESID 38 (S): N 119.000 119.000 114.884 4.116 RESID 38 (S): HA 4.420 4.420 4.165 0.255 RESID 38 (S): CA 61.682 61.682 60.993 0.689 RESID 38 (S): CB 62.890 62.890 63.005 -0.115 RESID 38 (S): H 7.994 7.994 7.677 0.317 RESID 39 (L): N 120.790 120.790 121.906 -1.116 RESID 39 (L): HA 4.498 4.498 4.189 0.309 RESID 39 (L): CA 54.405 54.405 55.004 -0.599 RESID 39 (L): CB 41.979 41.979 41.904 0.075 RESID 39 (L): H 7.426 7.426 7.426 0.000 RESID 40 (G): N 106.830 106.830 107.346 -0.516 RESID 40 (G): CA 45.713 45.713 45.300 0.414 RESID 40 (G): H 7.896 7.896 7.753 0.143 RESID 41 (Q): N 118.330 118.330 119.079 -0.749 RESID 41 (Q): HA 4.503 4.503 4.521 -0.018 RESID 41 (Q): CA 54.585 54.585 54.589 -0.004 RESID 41 (Q): CB 30.591 30.591 31.912 -1.321 RESID 41 (Q): H 7.865 7.865 7.634 0.231 RESID 42 (N): N 116.490 116.490 117.937 -1.447 RESID 42 (N): HA 5.214 5.214 5.055 0.159 RESID 42 (N): CA 51.351 51.351 51.265 0.086 RESID 42 (N): CB 39.402 39.402 37.891 1.511 RESID 42 (N): H 8.771 8.771 8.559 0.212 RESID 43 (P): HA 4.779 4.779 4.736 0.043 RESID 43 (P): CA 62.475 62.475 62.655 -0.180 RESID 43 (P): CB 32.084 32.084 32.877 -0.793 RESID 44 (T): N 113.050 113.050 110.564 2.486 RESID 44 (T): HA 4.487 4.487 4.635 -0.148 RESID 44 (T): CA 60.565 60.565 60.036 0.529 RESID 44 (T): CB 71.260 71.260 71.714 -0.454 RESID 44 (T): H 8.808 8.808 8.018 0.790 RESID 45 (E): N 120.700 120.700 122.474 -1.774 RESID 45 (E): HA 4.001 4.001 3.980 0.021 RESID 45 (E): CA 60.082 60.082 59.548 0.534 RESID 45 (E): CB 29.129 29.129 29.354 -0.225 RESID 45 (E): H 8.842 8.842 9.059 -0.217 RESID 46 (A): N 120.880 120.880 121.036 -0.156 RESID 46 (A): HA 4.125 4.125 4.172 -0.047 RESID 46 (A): CA 55.125 55.125 54.854 0.271 RESID 46 (A): CB 18.342 18.342 18.117 0.225 RESID 46 (A): H 8.305 8.305 8.200 0.105 RESID 47 (E): N 118.780 118.780 119.314 -0.534 RESID 47 (E): HA 4.040 4.040 4.120 -0.080 RESID 47 (E): CA 59.144 59.144 58.612 0.532 RESID 47 (E): CB 29.886 29.886 29.466 0.420 RESID 47 (E): H 7.736 7.736 7.617 0.119 RESID 48 (L): N 120.120 120.120 119.422 0.698 RESID 48 (L): HA 4.079 4.079 4.065 0.014 RESID 48 (L): CA 57.955 57.955 57.411 0.544 RESID 48 (L): CB 42.516 42.516 41.616 0.900 RESID 48 (L): H 8.169 8.169 7.904 0.265 RESID 49 (Q): N 118.390 118.390 119.752 -1.362 RESID 49 (Q): HA 3.849 3.849 3.918 -0.069 RESID 49 (Q): CA 58.676 58.676 59.271 -0.595 RESID 49 (Q): CB 28.341 28.341 28.080 0.261 RESID 49 (Q): H 8.235 8.235 8.073 0.162 RESID 50 (D): N 120.090 120.090 119.922 0.168 RESID 50 (D): HA 4.439 4.439 4.372 0.067 RESID 50 (D): CA 57.643 57.643 56.935 0.708 RESID 50 (D): CB 40.366 40.366 40.643 -0.277 RESID 50 (D): H 8.164 8.164 7.606 0.558 RESID 51 (M): N 119.330 119.330 119.189 0.141 RESID 51 (M): HA 4.021 4.021 4.155 -0.134 RESID 51 (M): CA 59.332 59.332 59.060 0.272 RESID 51 (M): CB 33.713 33.713 32.837 0.876 RESID 51 (M): H 7.909 7.909 7.271 0.638 RESID 52 (I): N 118.080 118.080 117.062 1.018 RESID 52 (I): HA 3.581 3.581 3.703 -0.122 RESID 52 (I): CA 64.476 64.476 64.258 0.218 RESID 52 (I): CB 37.177 37.177 37.481 -0.304 RESID 52 (I): H 7.767 7.767 7.846 -0.079 RESID 53 (N): N 117.980 117.980 119.337 -1.357 RESID 53 (N): HA 4.417 4.417 4.454 -0.037 RESID 53 (N): CA 55.988 55.988 56.199 -0.211 RESID 53 (N): CB 38.211 38.211 38.063 0.148 RESID 53 (N): H 8.669 8.669 8.640 0.029 RESID 54 (E): N 116.350 116.350 118.466 -2.116 RESID 54 (E): HA 4.066 4.066 4.090 -0.024 RESID 54 (E): CA 58.930 58.930 58.602 0.328 RESID 54 (E): CB 30.404 30.404 29.921 0.483 RESID 54 (E): H 7.566 7.566 7.965 -0.399 RESID 55 (V): N 110.520 110.520 117.283 -6.763 RESID 55 (V): HA 4.366 4.366 4.230 0.136 RESID 55 (V): CA 61.089 61.089 61.127 -0.038 RESID 55 (V): CB 33.088 33.088 33.312 -0.223 RESID 55 (V): H 7.242 7.242 7.414 -0.172 RESID 56 (D): N 121.390 121.390 121.252 0.138 RESID 56 (D): HA 4.582 4.582 4.728 -0.146 RESID 56 (D): CA 53.916 53.916 53.074 0.842 RESID 56 (D): CB 40.588 40.588 40.438 0.150 RESID 56 (D): H 7.749 7.749 7.602 0.147 RESID 57 (A): N 131.640 131.640 129.746 1.894 RESID 57 (A): HA 4.247 4.247 4.219 0.028 RESID 57 (A): CA 54.341 54.341 53.431 0.910 RESID 57 (A): CB 19.800 19.800 19.936 -0.136 RESID 57 (A): H 8.323 8.323 8.151 0.172 RESID 58 (D): N 114.000 114.000 116.341 -2.341 RESID 58 (D): HA 4.682 4.682 4.623 0.059 RESID 58 (D): CA 52.705 52.705 53.235 -0.530 RESID 58 (D): CB 39.931 39.931 40.692 -0.761 RESID 58 (D): H 8.240 8.240 8.002 0.238 RESID 59 (G): N 108.660 108.660 108.593 0.067 RESID 59 (G): CA 47.306 47.306 46.047 1.259 RESID 59 (G): H 7.635 7.635 8.633 -0.998 RESID 60 (N): N 118.730 118.730 119.413 -0.683 RESID 60 (N): HA 4.658 4.658 4.730 -0.072 RESID 60 (N): CA 52.805 52.805 52.011 0.793 RESID 60 (N): CB 37.716 37.716 38.652 -0.936 RESID 60 (N): H 8.184 8.184 9.086 -0.902 RESID 61 (G): N 113.430 113.430 109.897 3.533 RESID 61 (G): CA 45.753 45.753 45.993 -0.240 RESID 61 (G): H 10.605 10.605 8.428 2.177 RESID 62 (T): N 108.750 108.750 109.274 -0.524 RESID 62 (T): HA 4.874 4.874 4.903 -0.029 RESID 62 (T): CA 59.541 59.541 59.314 0.227 RESID 62 (T): CB 72.168 72.168 72.614 -0.446 RESID 62 (T): H 7.699 7.699 8.321 -0.622 RESID 63 (I): N 123.510 123.510 123.019 0.491 RESID 63 (I): HA 5.160 5.160 4.731 0.429 RESID 63 (I): CA 59.959 59.959 60.451 -0.492 RESID 63 (I): CB 39.836 39.836 39.508 0.328 RESID 63 (I): H 8.823 8.823 8.119 0.704 RESID 64 (D): N 128.370 128.370 128.066 0.304 RESID 64 (D): HA 5.463 5.463 5.116 0.347 RESID 64 (D): CA 52.257 52.257 53.245 -0.988 RESID 64 (D): CB 42.416 42.416 42.304 0.112 RESID 64 (D): H 8.946 8.946 8.315 0.631 RESID 65 (F): N 118.870 118.870 123.925 -5.055 RESID 65 (F): HA 4.028 4.028 3.748 0.280 RESID 65 (F): CA 63.404 63.404 62.546 0.858 RESID 65 (F): CB 36.123 36.123 36.674 -0.551 RESID 65 (F): H 9.000 9.000 8.658 0.342 RESID 66 (P): HA 3.918 3.918 3.551 0.367 RESID 66 (P): CA 66.799 66.799 65.765 1.034 RESID 66 (P): CB 30.789 30.789 30.703 0.086 RESID 67 (E): N 117.930 117.930 119.062 -1.132 RESID 67 (E): HA 4.088 4.088 3.965 0.123 RESID 67 (E): CA 58.965 58.965 59.267 -0.303 RESID 67 (E): CB 29.677 29.677 29.198 0.479 RESID 67 (E): H 8.185 8.185 7.669 0.516 RESID 68 (F): N 123.830 123.830 121.408 2.422 RESID 68 (F): HA 3.957 3.957 4.193 -0.236 RESID 68 (F): CA 61.439 61.439 60.731 0.708 RESID 68 (F): CB 40.429 40.429 39.134 1.295 RESID 68 (F): H 8.794 8.794 8.184 0.610 RESID 69 (L): N 119.410 119.410 119.611 -0.201 RESID 69 (L): HA 3.394 3.394 3.496 -0.102 RESID 69 (L): CA 58.042 58.042 57.953 0.089 RESID 69 (L): CB 41.246 41.246 41.196 0.050 RESID 69 (L): H 8.662 8.662 8.195 0.467 RESID 70 (T): N 115.700 115.700 115.226 0.474 RESID 70 (T): HA 3.783 3.783 3.767 0.016 RESID 70 (T): CA 66.623 66.623 66.713 -0.090 RESID 70 (T): CB 68.592 68.592 68.337 0.255 RESID 70 (T): H 7.744 7.744 7.611 0.133 RESID 71 (M): N 121.350 121.350 121.414 -0.064 RESID 71 (M): HA 3.889 3.889 3.995 -0.106 RESID 71 (M): CA 58.859 58.859 59.089 -0.230 RESID 71 (M): CB 32.676 32.676 32.515 0.161 RESID 71 (M): H 7.622 7.622 7.303 0.319 RESID 72 (M): N 117.390 117.390 116.230 1.160 RESID 72 (M): HA 3.973 3.973 3.949 0.024 RESID 72 (M): CA 56.030 56.030 57.286 -1.256 RESID 72 (M): CB 30.934 30.934 31.179 -0.245 RESID 72 (M): H 8.066 8.066 7.537 0.529 RESID 73 (A): N 121.670 121.670 121.214 0.456 RESID 73 (A): HA 4.103 4.103 4.168 -0.065 RESID 73 (A): CA 54.517 54.517 53.788 0.730 RESID 73 (A): CB 18.381 18.381 18.534 -0.153 RESID 73 (A): H 8.276 8.276 7.728 0.548 RESID 74 (R): N 117.220 117.220 118.829 -1.609 RESID 74 (R): HA 4.113 4.113 3.901 0.212 RESID 74 (R): CA 58.327 58.327 59.044 -0.716 RESID 74 (R): CB 30.378 30.378 29.810 0.568 RESID 74 (R): H 7.539 7.539 8.111 -0.572 RESID 75 (K): N 119.120 119.120 119.463 -0.343 RESID 75 (K): HA 4.261 4.261 4.003 0.258 RESID 75 (K): CA 56.990 56.990 58.967 -1.977 RESID 75 (K): CB 32.412 32.412 31.931 0.481 RESID 75 (K): H 7.833 7.833 7.277 0.556 RESID 76 (M): N 118.860 118.860 116.805 2.055 RESID 76 (M): HA 4.370 4.370 4.234 0.136 RESID 76 (M): CA 56.700 56.700 57.651 -0.951 RESID 76 (M): CB 32.981 32.981 32.527 0.454 RESID 76 (M): H 8.000 8.000 7.807 0.193 RESID 77 (K): N 120.200 120.200 116.878 3.322 RESID 77 (K): HA 4.352 4.352 4.229 0.123 RESID 77 (K): CA 56.709 56.709 56.497 0.212 RESID 77 (K): CB 33.138 33.138 32.565 0.573 RESID 77 (K): H 7.866 7.866 7.670 0.196 RESID 78 (D): N 121.430 121.430 117.289 4.141 RESID 78 (D): HA 4.691 4.691 4.334 0.357 RESID 78 (D): CA 54.771 54.771 55.537 -0.766 RESID 78 (D): CB 41.222 41.222 38.817 2.405 RESID 78 (D): H 8.250 8.250 8.257 -0.007 RESID 79 (T): N 114.390 114.390 112.850 1.540 RESID 79 (T): HA 4.337 4.337 4.100 0.237 RESID 79 (T): CA 62.349 62.349 65.986 -3.637 RESID 79 (T): CB 69.875 69.875 68.984 0.891 RESID 79 (T): H 8.093 8.093 7.592 0.501 RESID 80 (D): N 123.460 123.460 118.140 5.320 RESID 80 (D): HA 4.721 4.721 4.878 -0.157 RESID 80 (D): CA 54.655 54.655 54.870 -0.215 RESID 80 (D): CB 41.416 41.416 41.564 -0.148 RESID 80 (D): H 8.455 8.455 8.608 -0.153 RESID 81 (S): N 117.440 117.440 115.972 1.468 RESID 81 (S): HA 4.455 4.455 4.073 0.382 RESID 81 (S): CA 59.571 59.571 62.083 -2.512 RESID 81 (S): CB 63.825 63.825 62.935 0.890 RESID 81 (S): H 8.505 8.505 8.612 -0.107 RESID 82 (E): N 122.380 122.380 120.955 1.425 RESID 82 (E): HA 4.185 4.185 4.031 0.154 RESID 82 (E): CA 58.800 58.800 59.108 -0.308 RESID 82 (E): CB 29.660 29.660 29.459 0.201 RESID 82 (E): H 8.508 8.508 8.133 0.375 RESID 83 (E): N 119.670 119.670 119.436 0.234 RESID 83 (E): HA 4.085 4.085 4.024 0.061 RESID 83 (E): CA 59.576 59.576 59.428 0.148 RESID 83 (E): CB 29.410 29.410 29.579 -0.169 RESID 83 (E): H 8.297 8.297 8.078 0.219 RESID 84 (E): N 118.700 118.700 117.633 1.067 RESID 84 (E): HA 4.135 4.135 4.209 -0.074 RESID 84 (E): CA 59.523 59.523 58.962 0.561 RESID 84 (E): CB 29.607 29.607 29.137 0.470 RESID 84 (E): H 8.218 8.218 7.762 0.456 RESID 85 (I): N 121.500 121.500 120.872 0.628 RESID 85 (I): HA 3.981 3.981 3.816 0.165 RESID 85 (I): CA 64.941 64.941 64.985 -0.044 RESID 85 (I): CB 37.484 37.484 37.490 -0.006 RESID 85 (I): H 7.980 7.980 7.182 0.798 RESID 86 (R): N 121.710 121.710 118.374 3.336 RESID 86 (R): HA 4.186 4.186 4.297 -0.111 RESID 86 (R): CA 60.202 60.202 59.620 0.582 RESID 86 (R): CB 30.026 30.026 30.119 -0.093 RESID 86 (R): H 8.471 8.471 7.659 0.812 RESID 87 (E): N 118.710 118.710 119.837 -1.127 RESID 87 (E): HA 4.179 4.179 4.185 -0.006 RESID 87 (E): CA 58.995 58.995 59.093 -0.098 RESID 87 (E): CB 29.201 29.201 29.786 -0.585 RESID 87 (E): H 8.211 8.211 7.606 0.605 RESID 88 (A): N 121.910 121.910 121.894 0.016 RESID 88 (A): HA 4.180 4.180 4.216 -0.036 RESID 88 (A): CA 55.275 55.275 55.342 -0.067 RESID 88 (A): CB 17.936 17.936 18.372 -0.436 RESID 88 (A): H 8.037 8.037 8.587 -0.550 RESID 89 (F): N 118.790 118.790 119.438 -0.648 RESID 89 (F): HA 3.188 3.188 3.750 -0.562 RESID 89 (F): CA 62.283 62.283 61.257 1.026 RESID 89 (F): CB 39.238 39.238 38.941 0.297 RESID 89 (F): H 8.623 8.623 7.851 0.772 RESID 90 (R): N 115.890 115.890 119.578 -3.688 RESID 90 (R): HA 3.906 3.906 4.141 -0.235 RESID 90 (R): CA 58.950 58.950 59.711 -0.761 RESID 90 (R): CB 30.414 30.414 30.166 0.248 RESID 90 (R): H 7.775 7.775 8.006 -0.231 RESID 91 (V): N 118.320 118.320 116.894 1.426 RESID 91 (V): HA 3.515 3.515 3.720 -0.205 RESID 91 (V): CA 65.726 65.726 64.981 0.745 RESID 91 (V): CB 31.579 31.579 31.791 -0.212 RESID 91 (V): H 7.538 7.538 7.292 0.246 RESID 92 (F): N 115.750 115.750 116.985 -1.235 RESID 92 (F): HA 4.247 4.247 4.170 0.077 RESID 92 (F): CA 60.241 60.241 60.615 -0.374 RESID 92 (F): CB 40.951 40.951 39.165 1.786 RESID 92 (F): H 7.381 7.381 8.039 -0.658 RESID 93 (D): N 116.590 116.590 118.840 -2.250 RESID 93 (D): HA 4.590 4.590 4.461 0.129 RESID 93 (D): CA 52.466 52.466 53.035 -0.569 RESID 93 (D): CB 38.478 38.478 39.658 -1.180 RESID 93 (D): H 7.900 7.900 8.024 -0.124 RESID 94 (K): N 126.160 126.160 125.398 0.762 RESID 94 (K): HA 3.945 3.945 3.991 -0.046 RESID 94 (K): CA 59.072 59.072 58.615 0.457 RESID 94 (K): CB 32.589 32.589 32.800 -0.211 RESID 94 (K): H 7.790 7.790 7.854 -0.064 RESID 95 (D): N 114.060 114.060 115.645 -1.585 RESID 95 (D): HA 4.579 4.579 4.503 0.076 RESID 95 (D): CA 53.120 53.120 54.683 -1.563 RESID 95 (D): CB 40.043 40.043 40.485 -0.442 RESID 95 (D): H 8.237 8.237 7.931 0.306 RESID 96 (G): N 109.410 109.410 107.645 1.765 RESID 96 (G): CA 47.263 47.263 45.953 1.310 RESID 96 (G): H 7.839 7.839 8.726 -0.887 RESID 97 (N): N 119.630 119.630 118.946 0.684 RESID 97 (N): HA 4.659 4.659 4.678 -0.019 RESID 97 (N): CA 52.681 52.681 52.925 -0.243 RESID 97 (N): CB 38.311 38.311 38.508 -0.197 RESID 97 (N): H 8.377 8.377 8.321 0.056 RESID 98 (G): N 112.970 112.970 107.188 5.782 RESID 98 (G): CA 45.183 45.183 45.675 -0.492 RESID 98 (G): H 10.687 10.687 8.385 2.302 RESID 99 (Y): N 116.080 116.080 119.122 -3.042 RESID 99 (Y): HA 5.065 5.065 5.385 -0.320 RESID 99 (Y): CA 56.198 56.198 57.185 -0.987 RESID 99 (Y): CB 43.110 43.110 41.768 1.342 RESID 99 (Y): H 7.671 7.671 8.636 -0.965 RESID 100 (I): N 127.320 127.320 124.125 3.195 RESID 100 (I): HA 4.780 4.780 4.425 0.355 RESID 100 (I): CA 60.731 60.731 60.709 0.022 RESID 100 (I): CB 39.050 39.050 39.619 -0.569 RESID 100 (I): H 10.163 10.163 9.094 1.069 RESID 101 (S): N 123.810 123.810 121.785 2.025 RESID 101 (S): HA 4.898 4.898 4.784 0.114 RESID 101 (S): CA 55.840 55.840 56.744 -0.904 RESID 101 (S): CB 66.799 66.799 65.421 1.378 RESID 101 (S): H 8.970 8.970 8.724 0.246 RESID 102 (A): N 123.130 123.130 124.941 -1.811 RESID 102 (A): HA 3.927 3.927 4.113 -0.186 RESID 102 (A): CA 56.023 56.023 55.199 0.824 RESID 102 (A): CB 18.139 18.139 18.538 -0.399 RESID 102 (A): H 9.269 9.269 8.841 0.428 RESID 103 (A): N 118.460 118.460 120.982 -2.522 RESID 103 (A): HA 4.058 4.058 4.155 -0.097 RESID 103 (A): CA 55.250 55.250 54.597 0.653 RESID 103 (A): CB 18.492 18.492 18.068 0.424 RESID 103 (A): H 8.294 8.294 8.433 -0.139 RESID 104 (E): N 120.070 120.070 118.707 1.363 RESID 104 (E): HA 4.073 4.073 4.089 -0.016 RESID 104 (E): CA 59.567 59.567 59.155 0.412 RESID 104 (E): CB 29.262 29.262 29.278 -0.016 RESID 104 (E): H 7.939 7.939 8.382 -0.443 RESID 105 (L): N 120.990 120.990 120.490 0.500 RESID 105 (L): HA 4.133 4.133 4.100 0.033 RESID 105 (L): CA 58.618 58.618 57.979 0.639 RESID 105 (L): CB 42.210 42.210 42.069 0.141 RESID 105 (L): H 8.534 8.534 7.570 0.964 RESID 106 (R): N 117.580 117.580 117.840 -0.260 RESID 106 (R): HA 3.832 3.832 4.043 -0.211 RESID 106 (R): CA 60.041 60.041 59.357 0.684 RESID 106 (R): CB 30.648 30.648 29.854 0.794 RESID 106 (R): H 8.667 8.667 7.510 1.157 RESID 107 (H): N 118.880 118.880 120.026 -1.146 RESID 107 (H): HA 4.338 4.338 4.291 0.047 RESID 107 (H): CA 59.771 59.771 58.910 0.861 RESID 107 (H): CB 30.491 30.491 29.402 1.089 RESID 107 (H): H 8.071 8.071 7.638 0.433 RESID 108 (V): N 119.170 119.170 118.488 0.682 RESID 108 (V): HA 3.556 3.556 3.339 0.217 RESID 108 (V): CA 66.580 66.580 66.214 0.366 RESID 108 (V): CB 31.920 31.920 31.617 0.303 RESID 108 (V): H 8.107 8.107 7.359 0.748 RESID 109 (M): N 116.290 116.290 118.143 -1.853 RESID 109 (M): HA 4.326 4.326 4.080 0.246 RESID 109 (M): CA 57.824 57.824 59.485 -1.661 RESID 109 (M): CB 31.052 31.052 32.502 -1.450 RESID 109 (M): H 8.280 8.280 7.527 0.753 RESID 110 (T): N 115.190 115.190 117.108 -1.918 RESID 110 (T): HA 4.166 4.166 4.198 -0.032 RESID 110 (T): CA 66.182 66.182 67.053 -0.871 RESID 110 (T): CB 68.951 68.951 68.701 0.250 RESID 110 (T): H 8.244 8.244 8.279 -0.035 RESID 111 (N): N 122.310 122.310 119.840 2.470 RESID 111 (N): HA 4.502 4.502 4.537 -0.035 RESID 111 (N): CA 55.931 55.931 55.600 0.331 RESID 111 (N): CB 38.585 38.585 38.178 0.406 RESID 111 (N): H 7.904 7.904 7.941 -0.037 RESID 112 (L): N 118.850 118.850 118.126 0.724 RESID 112 (L): HA 4.354 4.354 4.557 -0.203 RESID 112 (L): CA 55.274 55.274 54.455 0.819 RESID 112 (L): CB 42.218 42.218 41.740 0.478 RESID 112 (L): H 7.873 7.873 7.293 0.580 RESID 113 (G): N 106.700 106.700 107.627 -0.927 RESID 113 (G): CA 45.596 45.596 45.387 0.209 RESID 113 (G): H 7.844 7.844 7.871 -0.027 RESID 114 (E): N 120.140 120.140 121.143 -1.003 RESID 114 (E): HA 4.459 4.459 4.663 -0.204 RESID 114 (E): CA 55.046 55.046 54.899 0.147 RESID 114 (E): CB 30.469 30.469 32.332 -1.863 RESID 114 (E): H 7.946 7.946 8.153 -0.207 RESID 115 (K): N 124.130 124.130 122.678 1.452 RESID 115 (K): HA 4.394 4.394 4.539 -0.145 RESID 115 (K): CA 55.794 55.794 56.468 -0.674 RESID 115 (K): CB 32.191 32.191 33.836 -1.645 RESID 115 (K): H 8.646 8.646 8.458 0.188 RESID 116 (L): N 124.840 124.840 125.314 -0.474 RESID 116 (L): HA 4.793 4.793 4.895 -0.102 RESID 116 (L): CA 54.127 54.127 52.820 1.307 RESID 116 (L): CB 44.934 44.934 43.821 1.113 RESID 116 (L): H 8.097 8.097 8.284 -0.187 RESID 117 (T): N 114.690 114.690 110.712 3.978 RESID 117 (T): HA 4.492 4.492 4.495 -0.003 RESID 117 (T): CA 60.751 60.751 60.840 -0.089 RESID 117 (T): CB 71.303 71.303 70.632 0.671 RESID 117 (T): H 9.252 9.252 7.936 1.316 RESID 118 (D): N 121.130 121.130 122.862 -1.732 RESID 118 (D): HA 4.232 4.232 4.310 -0.078 RESID 118 (D): CA 58.080 58.080 58.001 0.079 RESID 118 (D): CB 39.870 39.870 40.538 -0.668 RESID 118 (D): H 8.936 8.936 8.861 0.075 RESID 119 (E): N 119.110 119.110 119.719 -0.609 RESID 119 (E): HA 4.117 4.117 4.072 0.045 RESID 119 (E): CA 60.043 60.043 59.324 0.719 RESID 119 (E): CB 29.135 29.135 29.343 -0.208 RESID 119 (E): H 8.715 8.715 8.674 0.041 RESID 120 (E): N 120.680 120.680 118.803 1.877 RESID 120 (E): HA 4.062 4.062 4.102 -0.040 RESID 120 (E): CA 59.138 59.138 59.217 -0.079 RESID 120 (E): CB 30.420 30.420 29.560 0.860 RESID 120 (E): H 7.809 7.809 7.599 0.210 RESID 121 (V): N 120.660 120.660 119.671 0.989 RESID 121 (V): HA 3.637 3.637 3.823 -0.186 RESID 121 (V): CA 67.003 67.003 65.293 1.710 RESID 121 (V): CB 31.463 31.463 31.271 0.192 RESID 121 (V): H 8.079 8.079 8.007 0.072 RESID 122 (D): N 119.590 119.590 120.494 -0.904 RESID 122 (D): HA 4.349 4.349 4.319 0.030 RESID 122 (D): CA 57.718 57.718 57.739 -0.021 RESID 122 (D): CB 40.593 40.593 40.798 -0.205 RESID 122 (D): H 8.124 8.124 8.607 -0.483 RESID 123 (E): N 119.760 119.760 119.457 0.303 RESID 123 (E): HA 4.051 4.051 3.967 0.084 RESID 123 (E): CA 59.144 59.144 59.313 -0.169 RESID 123 (E): CB 29.161 29.161 29.635 -0.474 RESID 123 (E): H 8.034 8.034 8.137 -0.103 RESID 124 (M): N 119.580 119.580 118.897 0.683 RESID 124 (M): HA 4.024 4.024 4.112 -0.088 RESID 124 (M): CA 59.353 59.353 59.599 -0.246 RESID 124 (M): CB 33.497 33.497 32.797 0.700 RESID 124 (M): H 7.871 7.871 7.409 0.462 RESID 125 (I): N 118.210 118.210 119.323 -1.113 RESID 125 (I): HA 3.524 3.524 3.636 -0.112 RESID 125 (I): CA 63.855 63.855 65.030 -1.175 RESID 125 (I): CB 36.457 36.457 37.251 -0.794 RESID 125 (I): H 7.953 7.953 7.728 0.225 RESID 126 (R): N 118.420 118.420 119.872 -1.452 RESID 126 (R): HA 4.038 4.038 3.988 0.050 RESID 126 (R): CA 59.809 59.809 59.705 0.104 RESID 126 (R): CB 30.311 30.311 30.084 0.227 RESID 126 (R): H 8.228 8.228 7.857 0.371 RESID 127 (E): N 115.830 115.830 118.966 -3.136 RESID 127 (E): HA 4.026 4.026 4.134 -0.108 RESID 127 (E): CA 58.489 58.489 58.709 -0.220 RESID 127 (E): CB 29.435 29.435 29.730 -0.295 RESID 127 (E): H 7.950 7.950 8.058 -0.108 RESID 128 (A): N 119.010 119.010 118.756 0.254 RESID 128 (A): HA 4.444 4.444 4.320 0.124 RESID 128 (A): CA 52.125 52.125 51.937 0.188 RESID 128 (A): CB 21.322 21.322 19.532 1.790 RESID 128 (A): H 7.386 7.386 7.623 -0.237 RESID 129 (D): N 117.790 117.790 119.669 -1.879 RESID 129 (D): HA 4.516 4.516 4.757 -0.241 RESID 129 (D): CA 54.190 54.190 53.941 0.249 RESID 129 (D): CB 40.587 40.587 39.541 1.046 RESID 129 (D): H 7.913 7.913 7.520 0.393 RESID 130 (I): N 127.770 127.770 123.615 4.155 RESID 130 (I): HA 3.938 3.938 4.025 -0.087 RESID 130 (I): CA 63.431 63.431 62.822 0.609 RESID 130 (I): CB 38.748 38.748 38.538 0.210 RESID 130 (I): H 8.332 8.332 8.136 0.196 RESID 131 (D): N 116.680 116.680 119.165 -2.485 RESID 131 (D): HA 4.493 4.493 4.517 -0.024 RESID 131 (D): CA 53.734 53.734 54.582 -0.848 RESID 131 (D): CB 40.062 40.062 41.336 -1.274 RESID 131 (D): H 8.371 8.371 8.705 -0.334 RESID 132 (G): N 108.680 108.680 108.996 -0.316 RESID 132 (G): CA 47.587 47.587 45.374 2.212 RESID 132 (G): H 7.636 7.636 8.138 -0.502 RESID 133 (D): N 120.930 120.930 121.054 -0.124 RESID 133 (D): HA 4.530 4.530 4.563 -0.033 RESID 133 (D): CA 53.845 53.845 53.417 0.428 RESID 133 (D): CB 40.322 40.322 40.812 -0.491 RESID 133 (D): H 8.378 8.378 8.652 -0.274 RESID 134 (G): N 112.990 112.990 109.065 3.925 RESID 134 (G): CA 45.855 45.855 45.526 0.329 RESID 134 (G): H 10.401 10.401 8.029 2.372 RESID 135 (Q): N 115.490 115.490 117.340 -1.850 RESID 135 (Q): HA 4.887 4.887 4.696 0.191 RESID 135 (Q): CA 53.289 53.289 54.044 -0.755 RESID 135 (Q): CB 32.515 32.515 33.483 -0.968 RESID 135 (Q): H 8.007 8.007 8.752 -0.745 RESID 136 (V): N 125.480 125.480 122.244 3.236 RESID 136 (V): HA 5.213 5.213 4.653 0.560 RESID 136 (V): CA 61.784 61.784 60.930 0.854 RESID 136 (V): CB 33.839 33.839 31.873 1.966 RESID 136 (V): H 9.167 9.167 8.225 0.942 RESID 137 (N): N 129.140 129.140 125.753 3.387 RESID 137 (N): HA 5.288 5.288 5.230 0.058 RESID 137 (N): CA 51.176 51.176 50.689 0.487 RESID 137 (N): CB 38.446 38.446 40.106 -1.660 RESID 137 (N): H 9.576 9.576 7.969 1.607 RESID 138 (Y): N 118.600 118.600 120.781 -2.181 RESID 138 (Y): HA 3.456 3.456 4.032 -0.576 RESID 138 (Y): CA 62.842 62.842 63.825 -0.983 RESID 138 (Y): CB 37.805 37.805 38.217 -0.412 RESID 138 (Y): H 8.464 8.464 8.455 0.009 RESID 139 (E): N 118.470 118.470 118.186 0.284 RESID 139 (E): HA 3.686 3.686 3.942 -0.256 RESID 139 (E): CA 60.456 60.456 60.782 -0.326 RESID 139 (E): CB 29.008 29.008 28.870 0.138 RESID 139 (E): H 8.152 8.152 8.897 -0.745 RESID 140 (E): N 119.970 119.970 119.807 0.163 RESID 140 (E): HA 4.025 4.025 4.107 -0.082 RESID 140 (E): CA 58.655 58.655 59.024 -0.369 RESID 140 (E): CB 29.868 29.868 29.451 0.417 RESID 140 (E): H 8.815 8.815 8.226 0.589 RESID 141 (F): N 124.860 124.860 121.697 3.163 RESID 141 (F): HA 4.000 4.000 4.210 -0.210 RESID 141 (F): CA 61.733 61.733 61.473 0.260 RESID 141 (F): CB 40.089 40.089 39.176 0.913 RESID 141 (F): H 8.927 8.927 8.696 0.231 RESID 142 (V): N 119.400 119.400 118.874 0.526 RESID 142 (V): HA 3.152 3.152 3.422 -0.270 RESID 142 (V): CA 67.139 67.139 67.249 -0.110 RESID 142 (V): CB 31.622 31.622 31.825 -0.203 RESID 142 (V): H 8.635 8.635 8.754 -0.119 RESID 143 (Q): N 118.420 118.420 117.349 1.071 RESID 143 (Q): HA 3.902 3.902 3.978 -0.076 RESID 143 (Q): CA 58.894 58.894 58.014 0.880 RESID 143 (Q): CB 28.186 28.186 28.646 -0.460 RESID 143 (Q): H 7.516 7.516 8.157 -0.641 RESID 144 (M): N 119.410 119.410 116.468 2.942 RESID 144 (M): HA 4.113 4.113 4.099 0.014 RESID 144 (M): CA 58.360 58.360 57.935 0.425 RESID 144 (M): CB 33.188 33.188 32.950 0.238 RESID 144 (M): H 7.867 7.867 8.154 -0.287 RESID 145 (M): N 114.770 114.770 114.850 -0.080 RESID 145 (M): HA 4.263 4.263 4.249 0.014 RESID 145 (M): CA 55.607 55.607 56.828 -1.221 RESID 145 (M): CB 32.224 32.224 32.605 -0.381 RESID 145 (M): H 7.796 7.796 7.423 0.373 RESID 146 (T): N 111.500 111.500 116.286 -4.786 RESID 146 (T): HA 4.325 4.325 4.158 0.167 RESID 146 (T): CA 62.420 62.420 62.779 -0.359 RESID 146 (T): CB 70.327 70.327 66.378 3.949 RESID 146 (T): H 7.591 7.591 7.658 -0.067 RESID 147 (A): N 127.110 127.110 124.786 2.324 RESID 147 (A): HA 4.319 4.319 4.581 -0.262 RESID 147 (A): CA 52.991 52.991 51.070 1.921 RESID 147 (A): CB 19.162 19.162 20.889 -1.727 RESID 147 (A): H 7.827 7.827 8.293 -0.466 N HA C CA CB H RESID 3 (Q): 0.953 -0.027 ----- 1.032 -1.102 0.632 RESID 4 (L): -0.404 0.350 ----- -0.496 0.716 0.038 RESID 5 (T): -1.922 -0.147 ----- -0.245 -0.625 0.537 RESID 6 (E): -2.439 0.052 ----- 0.175 -0.319 0.054 RESID 7 (E): 0.868 0.061 ----- 1.124 0.122 0.149 RESID 8 (Q): 1.866 -0.111 ----- 0.232 0.705 0.316 RESID 9 (I): -0.116 0.074 ----- 1.546 0.098 1.036 RESID 10 (A): -0.443 0.217 ----- 0.300 0.195 0.406 RESID 11 (E): 0.742 0.182 ----- 0.066 -0.368 0.384 RESID 12 (F): 3.343 0.288 ----- 1.901 -0.731 1.363 RESID 13 (K): 1.823 0.024 ----- -0.192 -0.171 1.050 RESID 14 (E): 1.288 0.066 ----- 0.148 -0.150 0.177 RESID 15 (A): 0.857 0.129 ----- 0.401 -0.446 0.445 RESID 16 (F): -0.166 -0.618 ----- 1.706 0.542 0.412 RESID 17 (S): -0.687 0.198 ----- 0.838 0.209 0.143 RESID 18 (L): -0.248 -0.013 ----- 0.046 -0.531 0.116 RESID 19 (F): -0.220 0.075 ----- -0.691 2.610 -0.209 RESID 20 (D): -1.091 -0.092 ----- -0.276 -0.065 0.375 RESID 21 (K): 0.318 0.018 ----- -0.171 0.196 -0.135 RESID 22 (D): -3.664 0.157 ----- -2.909 -1.187 -0.720 RESID 23 (G): 1.847 ----- ----- 1.262 ----- -0.159 RESID 24 (D): 0.150 -0.050 ----- 0.923 0.480 0.359 RESID 25 (G): 4.216 ----- ----- -0.123 ----- 2.388 RESID 26 (T): 1.357 0.136 ----- 0.029 0.663 -0.424 RESID 27 (I): 3.038 0.410 ----- 0.468 0.287 1.527 RESID 28 (T): -0.427 -0.115 ----- -0.507 0.632 -0.882 RESID 29 (T): -1.416 -0.088 ----- 0.047 -0.498 0.226 RESID 30 (K): -2.031 0.167 ----- -0.282 0.754 -0.606 RESID 31 (E): 2.294 0.028 ----- 0.195 0.158 0.260 RESID 32 (L): -0.272 0.060 ----- 0.253 0.600 0.665 RESID 33 (G): -0.252 ----- ----- ----- ----- 0.415 RESID 34 (T): -0.689 0.049 ----- -0.546 0.117 0.236 RESID 35 (V): 0.193 -0.135 ----- 1.383 -0.187 0.247 RESID 36 (M): -0.257 -0.081 ----- 0.896 -0.649 -0.042 RESID 37 (R): -0.104 0.578 ----- -0.000 0.178 0.064 RESID 38 (S): 4.116 0.255 ----- 0.689 -0.115 0.317 RESID 39 (L): -1.116 0.309 ----- -0.599 0.075 0.000 RESID 40 (G): -0.516 ----- ----- 0.414 ----- 0.143 RESID 41 (Q): -0.749 -0.018 ----- -0.004 -1.321 0.231 RESID 42 (N): -1.447 0.159 ----- 0.086 1.511 0.212 RESID 43 (P): ----- 0.043 ----- -0.180 -0.793 ----- RESID 44 (T): 2.486 -0.148 ----- 0.529 -0.454 0.790 RESID 45 (E): -1.774 0.021 ----- 0.534 -0.225 -0.217 RESID 46 (A): -0.156 -0.047 ----- 0.271 0.225 0.105 RESID 47 (E): -0.534 -0.080 ----- 0.532 0.420 0.119 RESID 48 (L): 0.698 0.014 ----- 0.544 0.900 0.265 RESID 49 (Q): -1.362 -0.069 ----- -0.595 0.261 0.162 RESID 50 (D): 0.168 0.067 ----- 0.708 -0.277 0.558 RESID 51 (M): 0.141 -0.134 ----- 0.272 0.876 0.638 RESID 52 (I): 1.018 -0.122 ----- 0.218 -0.304 -0.079 RESID 53 (N): -1.357 -0.037 ----- -0.211 0.148 0.029 RESID 54 (E): -2.116 -0.024 ----- 0.328 0.483 -0.399 RESID 55 (V): -6.763 0.136 ----- -0.038 -0.223 -0.172 RESID 56 (D): 0.138 -0.146 ----- 0.842 0.150 0.147 RESID 57 (A): 1.894 0.028 ----- 0.910 -0.136 0.172 RESID 58 (D): -2.341 0.059 ----- -0.530 -0.761 0.238 RESID 59 (G): 0.067 ----- ----- 1.259 ----- -0.998 RESID 60 (N): -0.683 -0.072 ----- 0.793 -0.936 -0.902 RESID 61 (G): 3.533 ----- ----- -0.240 ----- 2.177 RESID 62 (T): -0.524 -0.029 ----- 0.227 -0.446 -0.622 RESID 63 (I): 0.491 0.429 ----- -0.492 0.328 0.704 RESID 64 (D): 0.304 0.347 ----- -0.988 0.112 0.631 RESID 65 (F): -5.055 0.280 ----- 0.858 -0.551 0.342 RESID 66 (P): ----- 0.367 ----- 1.034 0.086 ----- RESID 67 (E): -1.132 0.123 ----- -0.303 0.479 0.516 RESID 68 (F): 2.422 -0.236 ----- 0.708 1.295 0.610 RESID 69 (L): -0.201 -0.102 ----- 0.089 0.050 0.467 RESID 70 (T): 0.474 0.016 ----- -0.090 0.255 0.133 RESID 71 (M): -0.064 -0.106 ----- -0.230 0.161 0.319 RESID 72 (M): 1.160 0.024 ----- -1.256 -0.245 0.529 RESID 73 (A): 0.456 -0.065 ----- 0.730 -0.153 0.548 RESID 74 (R): -1.609 0.212 ----- -0.716 0.568 -0.572 RESID 75 (K): -0.343 0.258 ----- -1.977 0.481 0.556 RESID 76 (M): 2.055 0.136 ----- -0.951 0.454 0.193 RESID 77 (K): 3.322 0.123 ----- 0.212 0.573 0.196 RESID 78 (D): 4.141 0.357 ----- -0.766 2.405 -0.007 RESID 79 (T): 1.540 0.237 ----- -3.637 0.891 0.501 RESID 80 (D): 5.320 -0.157 ----- -0.215 -0.148 -0.153 RESID 81 (S): 1.468 0.382 ----- -2.512 0.890 -0.107 RESID 82 (E): 1.425 0.154 ----- -0.308 0.201 0.375 RESID 83 (E): 0.234 0.061 ----- 0.148 -0.169 0.219 RESID 84 (E): 1.067 -0.074 ----- 0.561 0.470 0.456 RESID 85 (I): 0.628 0.165 ----- -0.044 -0.006 0.798 RESID 86 (R): 3.336 -0.111 ----- 0.582 -0.093 0.812 RESID 87 (E): -1.127 -0.006 ----- -0.098 -0.585 0.605 RESID 88 (A): 0.016 -0.036 ----- -0.067 -0.436 -0.550 RESID 89 (F): -0.648 -0.562 ----- 1.026 0.297 0.772 RESID 90 (R): -3.688 -0.235 ----- -0.761 0.248 -0.231 RESID 91 (V): 1.426 -0.205 ----- 0.745 -0.212 0.246 RESID 92 (F): -1.235 0.077 ----- -0.374 1.786 -0.658 RESID 93 (D): -2.250 0.129 ----- -0.569 -1.180 -0.124 RESID 94 (K): 0.762 -0.046 ----- 0.457 -0.211 -0.064 RESID 95 (D): -1.585 0.076 ----- -1.563 -0.442 0.306 RESID 96 (G): 1.765 ----- ----- 1.310 ----- -0.887 RESID 97 (N): 0.684 -0.019 ----- -0.243 -0.197 0.056 RESID 98 (G): 5.782 ----- ----- -0.492 ----- 2.302 RESID 99 (Y): -3.042 -0.320 ----- -0.987 1.342 -0.965 RESID 100 (I): 3.195 0.355 ----- 0.022 -0.569 1.069 RESID 101 (S): 2.025 0.114 ----- -0.904 1.378 0.246 RESID 102 (A): -1.811 -0.186 ----- 0.824 -0.399 0.428 RESID 103 (A): -2.522 -0.097 ----- 0.653 0.424 -0.139 RESID 104 (E): 1.363 -0.016 ----- 0.412 -0.016 -0.443 RESID 105 (L): 0.500 0.033 ----- 0.639 0.141 0.964 RESID 106 (R): -0.260 -0.211 ----- 0.684 0.794 1.157 RESID 107 (H): -1.146 0.047 ----- 0.861 1.089 0.433 RESID 108 (V): 0.682 0.217 ----- 0.366 0.303 0.748 RESID 109 (M): -1.853 0.246 ----- -1.661 -1.450 0.753 RESID 110 (T): -1.918 -0.032 ----- -0.871 0.250 -0.035 RESID 111 (N): 2.470 -0.035 ----- 0.331 0.406 -0.037 RESID 112 (L): 0.724 -0.203 ----- 0.819 0.478 0.580 RESID 113 (G): -0.927 ----- ----- 0.209 ----- -0.027 RESID 114 (E): -1.003 -0.204 ----- 0.147 -1.863 -0.207 RESID 115 (K): 1.452 -0.145 ----- -0.674 -1.645 0.188 RESID 116 (L): -0.474 -0.102 ----- 1.307 1.113 -0.187 RESID 117 (T): 3.978 -0.003 ----- -0.089 0.671 1.316 RESID 118 (D): -1.732 -0.078 ----- 0.079 -0.668 0.075 RESID 119 (E): -0.609 0.045 ----- 0.719 -0.208 0.041 RESID 120 (E): 1.877 -0.040 ----- -0.079 0.860 0.210 RESID 121 (V): 0.989 -0.186 ----- 1.710 0.192 0.072 RESID 122 (D): -0.904 0.030 ----- -0.021 -0.205 -0.483 RESID 123 (E): 0.303 0.084 ----- -0.169 -0.474 -0.103 RESID 124 (M): 0.683 -0.088 ----- -0.246 0.700 0.462 RESID 125 (I): -1.113 -0.112 ----- -1.175 -0.794 0.225 RESID 126 (R): -1.452 0.050 ----- 0.104 0.227 0.371 RESID 127 (E): -3.136 -0.108 ----- -0.220 -0.295 -0.108 RESID 128 (A): 0.254 0.124 ----- 0.188 1.790 -0.237 RESID 129 (D): -1.879 -0.241 ----- 0.249 1.046 0.393 RESID 130 (I): 4.155 -0.087 ----- 0.609 0.210 0.196 RESID 131 (D): -2.485 -0.024 ----- -0.848 -1.274 -0.334 RESID 132 (G): -0.316 ----- ----- 2.212 ----- -0.502 RESID 133 (D): -0.124 -0.033 ----- 0.428 -0.491 -0.274 RESID 134 (G): 3.925 ----- ----- 0.329 ----- 2.372 RESID 135 (Q): -1.850 0.191 ----- -0.755 -0.968 -0.745 RESID 136 (V): 3.236 0.560 ----- 0.854 1.966 0.942 RESID 137 (N): 3.387 0.058 ----- 0.487 -1.660 1.607 RESID 138 (Y): -2.181 -0.576 ----- -0.983 -0.412 0.009 RESID 139 (E): 0.284 -0.256 ----- -0.326 0.138 -0.745 RESID 140 (E): 0.163 -0.082 ----- -0.369 0.417 0.589 RESID 141 (F): 3.163 -0.210 ----- 0.260 0.913 0.231 RESID 142 (V): 0.526 -0.270 ----- -0.110 -0.203 -0.119 RESID 143 (Q): 1.071 -0.076 ----- 0.880 -0.460 -0.641 RESID 144 (M): 2.942 0.014 ----- 0.425 0.238 -0.287 RESID 145 (M): -0.080 0.014 ----- -1.221 -0.381 0.373 RESID 146 (T): -4.786 0.167 ----- -0.359 3.949 -0.067 RESID 147 (A): 2.324 -0.262 ----- 1.921 -1.727 -0.466 DATA CS_STAT_INFO N RMS: 2.043 ppm Count: 143 Average Difference: -0.214 +/- 2.039 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 157 Average Difference: -0.047 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.857 ppm Count: 145 Average Difference: -0.081 +/- 0.857 ppm DATA CS_STAT_INFO CB RMS: 0.838 ppm Count: 135 Average Difference: -0.103 +/- 0.835 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 143 Average Difference: -0.227 +/- 0.609 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.654 4.654 4.675 -0.021 RESID 2 (D): CA 54.799 54.799 53.974 0.826 RESID 2 (D): CB 41.496 41.496 40.794 0.702 RESID 3 (Q): N 119.900 119.900 119.741 0.159 RESID 3 (Q): HA 4.399 4.399 4.382 0.017 RESID 3 (Q): CA 55.646 55.646 55.489 0.157 RESID 3 (Q): CB 29.996 29.996 29.638 0.358 RESID 3 (Q): H 8.385 8.385 7.994 0.391 RESID 4 (L): N 123.270 123.270 122.052 1.218 RESID 4 (L): HA 4.681 4.681 4.414 0.267 RESID 4 (L): CA 54.516 54.516 54.743 -0.227 RESID 4 (L): CB 43.666 43.666 43.176 0.490 RESID 4 (L): H 8.351 8.351 7.612 0.739 RESID 5 (T): N 113.150 113.150 114.312 -1.162 RESID 5 (T): HA 4.479 4.479 4.652 -0.173 RESID 5 (T): CA 60.553 60.553 60.090 0.463 RESID 5 (T): CB 71.232 71.232 71.631 -0.399 RESID 5 (T): H 8.764 8.764 8.139 0.625 RESID 6 (E): N 120.490 120.490 122.468 -1.978 RESID 6 (E): HA 3.994 3.994 3.935 0.059 RESID 6 (E): CA 60.091 60.091 60.045 0.046 RESID 6 (E): CB 29.307 29.307 29.344 -0.037 RESID 6 (E): H 9.066 9.066 8.974 0.092 RESID 7 (E): N 119.640 119.640 118.339 1.301 RESID 7 (E): HA 4.081 4.081 3.998 0.083 RESID 7 (E): CA 60.055 60.055 59.211 0.844 RESID 7 (E): CB 29.194 29.194 28.876 0.318 RESID 7 (E): H 8.769 8.769 8.690 0.079 RESID 8 (Q): N 120.420 120.420 119.538 0.882 RESID 8 (Q): HA 3.857 3.857 3.852 0.005 RESID 8 (Q): CA 58.691 58.691 58.508 0.183 RESID 8 (Q): CB 29.295 29.295 28.474 0.821 RESID 8 (Q): H 7.779 7.779 7.470 0.309 RESID 9 (I): N 119.530 119.530 119.571 -0.041 RESID 9 (I): HA 3.699 3.699 3.613 0.086 RESID 9 (I): CA 66.284 66.284 64.482 1.802 RESID 9 (I): CB 37.882 37.882 37.864 0.018 RESID 9 (I): H 8.391 8.391 7.441 0.950 RESID 10 (A): N 121.270 121.270 120.866 0.404 RESID 10 (A): HA 4.140 4.140 3.977 0.163 RESID 10 (A): CA 55.569 55.569 55.476 0.093 RESID 10 (A): CB 17.977 17.977 17.871 0.106 RESID 10 (A): H 8.040 8.040 7.585 0.455 RESID 11 (E): N 119.830 119.830 118.286 1.544 RESID 11 (E): HA 4.159 4.159 4.089 0.070 RESID 11 (E): CA 59.438 59.438 59.123 0.315 RESID 11 (E): CB 29.098 29.098 29.171 -0.073 RESID 11 (E): H 7.841 7.841 7.579 0.262 RESID 12 (F): N 120.250 120.250 117.551 2.699 RESID 12 (F): HA 5.033 5.033 4.764 0.269 RESID 12 (F): CA 59.113 59.113 57.000 2.113 RESID 12 (F): CB 37.727 37.727 38.389 -0.662 RESID 12 (F): H 8.641 8.641 7.113 1.528 RESID 13 (K): N 123.680 123.680 122.039 1.641 RESID 13 (K): HA 4.038 4.038 4.011 0.027 RESID 13 (K): CA 60.228 60.228 60.466 -0.238 RESID 13 (K): CB 32.020 32.020 32.144 -0.124 RESID 13 (K): H 9.273 9.273 8.226 1.047 RESID 14 (E): N 120.480 120.480 118.362 2.118 RESID 14 (E): HA 4.150 4.150 4.069 0.081 RESID 14 (E): CA 59.283 59.283 59.256 0.027 RESID 14 (E): CB 29.163 29.163 29.545 -0.382 RESID 14 (E): H 7.873 7.873 7.730 0.143 RESID 15 (A): N 122.590 122.590 121.982 0.608 RESID 15 (A): HA 4.285 4.285 4.188 0.097 RESID 15 (A): CA 55.370 55.370 54.793 0.577 RESID 15 (A): CB 18.190 18.190 18.763 -0.573 RESID 15 (A): H 8.045 8.045 7.745 0.300 RESID 16 (F): N 119.110 119.110 119.493 -0.383 RESID 16 (F): HA 3.314 3.314 3.969 -0.655 RESID 16 (F): CA 62.091 62.091 60.513 1.578 RESID 16 (F): CB 39.813 39.813 39.360 0.453 RESID 16 (F): H 8.804 8.804 8.295 0.509 RESID 17 (S): N 113.200 113.200 114.000 -0.800 RESID 17 (S): HA 4.139 4.139 3.990 0.149 RESID 17 (S): CA 61.542 61.542 61.261 0.281 RESID 17 (S): CB 63.424 63.424 63.276 0.148 RESID 17 (S): H 8.083 8.083 8.036 0.047 RESID 18 (L): N 120.840 120.840 121.271 -0.431 RESID 18 (L): HA 3.981 3.981 4.014 -0.033 RESID 18 (L): CA 57.258 57.258 57.221 0.037 RESID 18 (L): CB 41.565 41.565 42.083 -0.518 RESID 18 (L): H 7.436 7.436 7.327 0.109 RESID 19 (F): N 114.020 114.020 114.360 -0.340 RESID 19 (F): HA 4.237 4.237 4.159 0.078 RESID 19 (F): CA 59.258 59.258 59.906 -0.648 RESID 19 (F): CB 41.732 41.732 39.131 2.601 RESID 19 (F): H 7.180 7.180 7.403 -0.223 RESID 20 (D): N 117.440 117.440 118.530 -1.090 RESID 20 (D): HA 4.579 4.579 4.574 0.005 RESID 20 (D): CA 52.295 52.295 52.608 -0.314 RESID 20 (D): CB 39.167 39.167 39.284 -0.117 RESID 20 (D): H 7.844 7.844 7.465 0.379 RESID 21 (K): N 124.410 124.410 124.274 0.136 RESID 21 (K): HA 3.990 3.990 3.966 0.024 RESID 21 (K): CA 58.379 58.379 58.593 -0.214 RESID 21 (K): CB 32.623 32.623 32.421 0.202 RESID 21 (K): H 7.728 7.728 7.883 -0.155 RESID 22 (D): N 114.060 114.060 117.624 -3.564 RESID 22 (D): HA 4.625 4.625 4.472 0.153 RESID 22 (D): CA 52.921 52.921 55.826 -2.905 RESID 22 (D): CB 39.728 39.728 40.929 -1.201 RESID 22 (D): H 8.095 8.095 8.882 -0.787 RESID 23 (G): N 109.390 109.390 107.646 1.744 RESID 23 (G): CA 47.250 47.250 45.802 1.448 RESID 23 (G): H 7.717 7.717 8.064 -0.347 RESID 24 (D): N 120.860 120.860 121.041 -0.181 RESID 24 (D): HA 4.564 4.564 4.604 -0.040 RESID 24 (D): CA 53.918 53.918 52.984 0.934 RESID 24 (D): CB 40.569 40.569 40.300 0.269 RESID 24 (D): H 8.472 8.472 7.990 0.482 RESID 25 (G): N 113.090 113.090 109.238 3.852 RESID 25 (G): CA 45.542 45.542 45.597 -0.055 RESID 25 (G): H 10.619 10.619 8.278 2.341 RESID 26 (T): N 112.600 112.600 110.494 2.106 RESID 26 (T): HA 5.391 5.391 5.072 0.319 RESID 26 (T): CA 59.883 59.883 59.839 0.044 RESID 26 (T): CB 72.786 72.786 72.359 0.427 RESID 26 (T): H 8.211 8.211 8.603 -0.392 RESID 27 (I): N 126.830 126.830 123.227 3.603 RESID 27 (I): HA 4.895 4.895 4.427 0.468 RESID 27 (I): CA 60.856 60.856 60.431 0.425 RESID 27 (I): CB 39.926 39.926 39.356 0.570 RESID 27 (I): H 9.876 9.876 8.386 1.490 RESID 28 (T): N 116.500 116.500 117.304 -0.804 RESID 28 (T): HA 4.811 4.811 4.946 -0.135 RESID 28 (T): CA 59.216 59.216 59.780 -0.564 RESID 28 (T): CB 72.541 72.541 71.642 0.899 RESID 28 (T): H 8.439 8.439 9.363 -0.924 RESID 29 (T): N 112.850 112.850 115.332 -2.482 RESID 29 (T): HA 3.807 3.807 3.907 -0.100 RESID 29 (T): CA 66.516 66.516 66.062 0.453 RESID 29 (T): CB 68.018 68.018 68.160 -0.142 RESID 29 (T): H 9.238 9.238 9.021 0.217 RESID 30 (K): N 121.130 121.130 123.026 -1.896 RESID 30 (K): HA 4.170 4.170 4.011 0.159 RESID 30 (K): CA 59.377 59.377 59.638 -0.261 RESID 30 (K): CB 32.823 32.823 32.042 0.781 RESID 30 (K): H 7.688 7.688 8.299 -0.611 RESID 31 (E): N 121.920 121.920 119.750 2.170 RESID 31 (E): HA 4.062 4.062 4.030 0.032 RESID 31 (E): CA 59.579 59.579 59.382 0.197 RESID 31 (E): CB 29.837 29.837 29.664 0.173 RESID 31 (E): H 7.783 7.783 7.529 0.254 RESID 32 (L): N 120.570 120.570 121.007 -0.437 RESID 32 (L): HA 4.145 4.145 4.082 0.063 RESID 32 (L): CA 58.321 58.321 58.104 0.217 RESID 32 (L): CB 42.697 42.697 42.115 0.582 RESID 32 (L): H 8.705 8.705 8.077 0.628 RESID 33 (G): N 105.720 105.720 105.742 -0.022 RESID 33 (G): H 8.753 8.753 8.140 0.613 RESID 34 (T): N 118.370 118.370 119.312 -0.942 RESID 34 (T): HA 3.961 3.961 3.912 0.049 RESID 34 (T): CA 67.097 67.097 66.996 0.101 RESID 34 (T): CB 68.869 68.869 68.813 0.056 RESID 34 (T): H 8.071 8.071 7.816 0.255 RESID 35 (V): N 122.170 122.170 122.037 0.133 RESID 35 (V): HA 3.609 3.609 3.824 -0.215 RESID 35 (V): CA 66.538 66.538 65.082 1.456 RESID 35 (V): CB 31.589 31.589 32.089 -0.500 RESID 35 (V): H 7.738 7.738 7.599 0.139 RESID 36 (M): N 118.620 118.620 118.739 -0.119 RESID 36 (M): HA 4.043 4.043 4.121 -0.078 RESID 36 (M): CA 59.594 59.594 58.682 0.912 RESID 36 (M): CB 31.850 31.850 32.522 -0.672 RESID 36 (M): H 8.559 8.559 8.653 -0.094 RESID 37 (R): N 118.920 118.920 119.274 -0.354 RESID 37 (R): HA 4.798 4.798 4.173 0.625 RESID 37 (R): CA 59.518 59.518 59.391 0.127 RESID 37 (R): CB 30.189 30.189 29.971 0.218 RESID 37 (R): H 8.638 8.638 8.707 -0.069 RESID 38 (S): N 119.000 119.000 115.783 3.217 RESID 38 (S): HA 4.420 4.420 4.209 0.211 RESID 38 (S): CA 61.682 61.682 61.203 0.479 RESID 38 (S): CB 62.890 62.890 62.806 0.084 RESID 38 (S): H 7.994 7.994 7.532 0.462 RESID 39 (L): N 120.790 120.790 121.400 -0.610 RESID 39 (L): HA 4.498 4.498 4.267 0.231 RESID 39 (L): CA 54.405 54.405 54.924 -0.519 RESID 39 (L): CB 41.979 41.979 41.828 0.151 RESID 39 (L): H 7.426 7.426 7.438 -0.012 RESID 40 (G): N 106.830 106.830 107.275 -0.445 RESID 40 (G): CA 45.713 45.713 45.191 0.522 RESID 40 (G): H 7.896 7.896 7.794 0.102 RESID 41 (Q): N 118.330 118.330 119.346 -1.016 RESID 41 (Q): HA 4.503 4.503 4.515 -0.012 RESID 41 (Q): CA 54.585 54.585 54.575 0.010 RESID 41 (Q): CB 30.591 30.591 31.675 -1.085 RESID 41 (Q): H 7.865 7.865 7.642 0.223 RESID 42 (N): N 116.490 116.490 118.283 -1.793 RESID 42 (N): HA 5.214 5.214 5.019 0.195 RESID 42 (N): CA 51.351 51.351 51.296 0.055 RESID 42 (N): CB 39.402 39.402 37.944 1.458 RESID 42 (N): H 8.771 8.771 8.587 0.184 RESID 43 (P): HA 4.779 4.779 4.963 -0.183 RESID 43 (P): CA 62.475 62.475 62.789 -0.314 RESID 43 (P): CB 32.084 32.084 33.450 -1.366 RESID 44 (T): N 113.050 113.050 111.441 1.609 RESID 44 (T): HA 4.487 4.487 4.684 -0.197 RESID 44 (T): CA 60.565 60.565 59.933 0.632 RESID 44 (T): CB 71.260 71.260 71.326 -0.066 RESID 44 (T): H 8.808 8.808 8.163 0.645 RESID 45 (E): N 120.700 120.700 121.660 -0.960 RESID 45 (E): HA 4.001 4.001 3.999 0.002 RESID 45 (E): CA 60.082 60.082 59.835 0.247 RESID 45 (E): CB 29.129 29.129 29.346 -0.217 RESID 45 (E): H 8.842 8.842 9.005 -0.163 RESID 46 (A): N 120.880 120.880 120.991 -0.111 RESID 46 (A): HA 4.125 4.125 4.130 -0.005 RESID 46 (A): CA 55.125 55.125 54.766 0.359 RESID 46 (A): CB 18.342 18.342 17.938 0.404 RESID 46 (A): H 8.305 8.305 8.316 -0.011 RESID 47 (E): N 118.780 118.780 119.568 -0.788 RESID 47 (E): HA 4.040 4.040 4.063 -0.023 RESID 47 (E): CA 59.144 59.144 59.134 0.010 RESID 47 (E): CB 29.886 29.886 29.652 0.234 RESID 47 (E): H 7.736 7.736 7.592 0.144 RESID 48 (L): N 120.120 120.120 119.528 0.592 RESID 48 (L): HA 4.079 4.079 3.945 0.134 RESID 48 (L): CA 57.955 57.955 57.812 0.143 RESID 48 (L): CB 42.516 42.516 41.850 0.666 RESID 48 (L): H 8.169 8.169 7.961 0.208 RESID 49 (Q): N 118.390 118.390 119.315 -0.925 RESID 49 (Q): HA 3.849 3.849 3.920 -0.071 RESID 49 (Q): CA 58.676 58.676 59.147 -0.471 RESID 49 (Q): CB 28.341 28.341 28.136 0.205 RESID 49 (Q): H 8.235 8.235 8.356 -0.121 RESID 50 (D): N 120.090 120.090 120.049 0.041 RESID 50 (D): HA 4.439 4.439 4.374 0.065 RESID 50 (D): CA 57.643 57.643 56.934 0.709 RESID 50 (D): CB 40.366 40.366 40.669 -0.303 RESID 50 (D): H 8.164 8.164 7.737 0.427 RESID 51 (M): N 119.330 119.330 118.912 0.418 RESID 51 (M): HA 4.021 4.021 4.100 -0.079 RESID 51 (M): CA 59.332 59.332 59.522 -0.190 RESID 51 (M): CB 33.713 33.713 32.938 0.775 RESID 51 (M): H 7.909 7.909 7.466 0.443 RESID 52 (I): N 118.080 118.080 116.827 1.253 RESID 52 (I): HA 3.581 3.581 3.693 -0.112 RESID 52 (I): CA 64.476 64.476 64.469 0.007 RESID 52 (I): CB 37.177 37.177 37.467 -0.290 RESID 52 (I): H 7.767 7.767 7.851 -0.084 RESID 53 (N): N 117.980 117.980 119.230 -1.250 RESID 53 (N): HA 4.417 4.417 4.453 -0.036 RESID 53 (N): CA 55.988 55.988 56.146 -0.158 RESID 53 (N): CB 38.211 38.211 38.048 0.163 RESID 53 (N): H 8.669 8.669 8.612 0.057 RESID 54 (E): N 116.350 116.350 119.026 -2.676 RESID 54 (E): HA 4.066 4.066 4.122 -0.056 RESID 54 (E): CA 58.930 58.930 58.765 0.165 RESID 54 (E): CB 30.404 30.404 29.866 0.538 RESID 54 (E): H 7.566 7.566 7.955 -0.389 RESID 55 (V): N 110.520 110.520 116.820 -6.300 RESID 55 (V): HA 4.366 4.366 4.268 0.098 RESID 55 (V): CA 61.089 61.089 60.524 0.565 RESID 55 (V): CB 33.088 33.088 32.513 0.575 RESID 55 (V): H 7.242 7.242 7.416 -0.174 RESID 56 (D): N 121.390 121.390 121.510 -0.120 RESID 56 (D): HA 4.582 4.582 4.706 -0.124 RESID 56 (D): CA 53.916 53.916 53.517 0.399 RESID 56 (D): CB 40.588 40.588 40.258 0.330 RESID 56 (D): H 7.749 7.749 7.554 0.195 RESID 57 (A): N 131.640 131.640 129.781 1.859 RESID 57 (A): HA 4.247 4.247 4.221 0.026 RESID 57 (A): CA 54.341 54.341 53.431 0.910 RESID 57 (A): CB 19.800 19.800 19.939 -0.139 RESID 57 (A): H 8.323 8.323 8.189 0.134 RESID 58 (D): N 114.000 114.000 116.392 -2.392 RESID 58 (D): HA 4.682 4.682 4.620 0.062 RESID 58 (D): CA 52.705 52.705 53.243 -0.538 RESID 58 (D): CB 39.931 39.931 40.662 -0.731 RESID 58 (D): H 8.240 8.240 7.988 0.252 RESID 59 (G): N 108.660 108.660 108.594 0.066 RESID 59 (G): CA 47.306 47.306 46.038 1.268 RESID 59 (G): H 7.635 7.635 8.590 -0.955 RESID 60 (N): N 118.730 118.730 119.018 -0.288 RESID 60 (N): HA 4.658 4.658 4.726 -0.068 RESID 60 (N): CA 52.805 52.805 52.134 0.671 RESID 60 (N): CB 37.716 37.716 38.635 -0.919 RESID 60 (N): H 8.184 8.184 9.140 -0.956 RESID 61 (G): N 113.430 113.430 109.919 3.511 RESID 61 (G): CA 45.753 45.753 46.270 -0.517 RESID 61 (G): H 10.605 10.605 8.497 2.108 RESID 62 (T): N 108.750 108.750 109.793 -1.043 RESID 62 (T): HA 4.874 4.874 4.877 -0.003 RESID 62 (T): CA 59.541 59.541 59.740 -0.199 RESID 62 (T): CB 72.168 72.168 72.338 -0.170 RESID 62 (T): H 7.699 7.699 8.332 -0.633 RESID 63 (I): N 123.510 123.510 123.210 0.300 RESID 63 (I): HA 5.160 5.160 4.657 0.503 RESID 63 (I): CA 59.959 59.959 60.494 -0.535 RESID 63 (I): CB 39.836 39.836 39.434 0.402 RESID 63 (I): H 8.823 8.823 8.094 0.729 RESID 64 (D): N 128.370 128.370 128.103 0.267 RESID 64 (D): HA 5.463 5.463 5.103 0.360 RESID 64 (D): CA 52.257 52.257 53.297 -1.040 RESID 64 (D): CB 42.416 42.416 42.290 0.126 RESID 64 (D): H 8.946 8.946 8.337 0.609 RESID 65 (F): N 118.870 118.870 124.000 -5.130 RESID 65 (F): HA 4.028 4.028 3.735 0.293 RESID 65 (F): CA 63.404 63.404 62.587 0.817 RESID 65 (F): CB 36.123 36.123 36.642 -0.519 RESID 65 (F): H 9.000 9.000 8.683 0.317 RESID 66 (P): HA 3.918 3.918 3.569 0.349 RESID 66 (P): CA 66.799 66.799 65.830 0.969 RESID 66 (P): CB 30.789 30.789 30.717 0.072 RESID 67 (E): N 117.930 117.930 119.112 -1.182 RESID 67 (E): HA 4.088 4.088 3.972 0.116 RESID 67 (E): CA 58.965 58.965 59.303 -0.338 RESID 67 (E): CB 29.677 29.677 29.195 0.482 RESID 67 (E): H 8.185 8.185 7.687 0.498 RESID 68 (F): N 123.830 123.830 121.431 2.399 RESID 68 (F): HA 3.957 3.957 4.202 -0.245 RESID 68 (F): CA 61.439 61.439 60.783 0.656 RESID 68 (F): CB 40.429 40.429 39.189 1.240 RESID 68 (F): H 8.794 8.794 8.238 0.556 RESID 69 (L): N 119.410 119.410 119.599 -0.189 RESID 69 (L): HA 3.394 3.394 3.512 -0.118 RESID 69 (L): CA 58.042 58.042 57.960 0.082 RESID 69 (L): CB 41.246 41.246 41.224 0.021 RESID 69 (L): H 8.662 8.662 8.241 0.421 RESID 70 (T): N 115.700 115.700 115.499 0.201 RESID 70 (T): HA 3.783 3.783 3.730 0.053 RESID 70 (T): CA 66.623 66.623 66.866 -0.243 RESID 70 (T): CB 68.592 68.592 68.564 0.028 RESID 70 (T): H 7.744 7.744 7.570 0.174 RESID 71 (M): N 121.350 121.350 121.456 -0.106 RESID 71 (M): HA 3.889 3.889 3.823 0.066 RESID 71 (M): CA 58.859 58.859 59.418 -0.559 RESID 71 (M): CB 32.676 32.676 32.533 0.143 RESID 71 (M): H 7.622 7.622 7.343 0.279 RESID 72 (M): N 117.390 117.390 116.238 1.152 RESID 72 (M): HA 3.973 3.973 3.959 0.014 RESID 72 (M): CA 56.030 56.030 57.302 -1.272 RESID 72 (M): CB 30.934 30.934 31.193 -0.259 RESID 72 (M): H 8.066 8.066 7.594 0.472 RESID 73 (A): N 121.670 121.670 121.063 0.607 RESID 73 (A): HA 4.103 4.103 4.174 -0.071 RESID 73 (A): CA 54.517 54.517 53.779 0.738 RESID 73 (A): CB 18.381 18.381 18.549 -0.168 RESID 73 (A): H 8.276 8.276 7.729 0.547 RESID 74 (R): N 117.220 117.220 118.916 -1.696 RESID 74 (R): HA 4.113 4.113 3.890 0.223 RESID 74 (R): CA 58.327 58.327 59.260 -0.933 RESID 74 (R): CB 30.378 30.378 29.792 0.586 RESID 74 (R): H 7.539 7.539 8.139 -0.600 RESID 75 (K): N 119.120 119.120 119.325 -0.205 RESID 75 (K): HA 4.261 4.261 3.973 0.288 RESID 75 (K): CA 56.990 56.990 59.224 -2.234 RESID 75 (K): CB 32.412 32.412 31.996 0.416 RESID 75 (K): H 7.833 7.833 7.332 0.501 RESID 76 (M): N 118.860 118.860 116.859 2.001 RESID 76 (M): HA 4.370 4.370 4.261 0.109 RESID 76 (M): CA 56.700 56.700 57.449 -0.749 RESID 76 (M): CB 32.981 32.981 32.215 0.766 RESID 76 (M): H 8.000 8.000 7.749 0.251 RESID 77 (K): N 120.200 120.200 119.321 0.879 RESID 77 (K): HA 4.352 4.352 4.117 0.235 RESID 77 (K): CA 56.709 56.709 57.020 -0.312 RESID 77 (K): CB 33.138 33.138 32.966 0.172 RESID 77 (K): H 7.866 7.866 7.690 0.176 RESID 78 (D): N 121.430 121.430 117.228 4.202 RESID 78 (D): HA 4.691 4.691 4.395 0.296 RESID 78 (D): CA 54.771 54.771 55.173 -0.402 RESID 78 (D): CB 41.222 41.222 39.278 1.944 RESID 78 (D): H 8.250 8.250 7.973 0.278 RESID 79 (T): N 114.390 114.390 113.877 0.513 RESID 79 (T): HA 4.337 4.337 4.364 -0.027 RESID 79 (T): CA 62.349 62.349 62.962 -0.612 RESID 79 (T): CB 69.875 69.875 68.884 0.991 RESID 79 (T): H 8.093 8.093 8.190 -0.097 RESID 80 (D): N 123.460 123.460 120.145 3.315 RESID 80 (D): HA 4.721 4.721 4.555 0.166 RESID 80 (D): CA 54.655 54.655 55.910 -1.255 RESID 80 (D): CB 41.416 41.416 39.798 1.618 RESID 80 (D): H 8.455 8.455 8.703 -0.248 RESID 81 (S): N 117.440 117.440 114.371 3.069 RESID 81 (S): HA 4.455 4.455 4.245 0.210 RESID 81 (S): CA 59.571 59.571 60.896 -1.325 RESID 81 (S): CB 63.825 63.825 62.689 1.136 RESID 81 (S): H 8.505 8.505 8.456 0.049 RESID 82 (E): N 122.380 122.380 121.333 1.047 RESID 82 (E): HA 4.185 4.185 4.033 0.152 RESID 82 (E): CA 58.800 58.800 59.152 -0.352 RESID 82 (E): CB 29.660 29.660 29.134 0.526 RESID 82 (E): H 8.508 8.508 7.683 0.825 RESID 83 (E): N 119.670 119.670 120.409 -0.739 RESID 83 (E): HA 4.085 4.085 4.041 0.044 RESID 83 (E): CA 59.576 59.576 59.554 0.022 RESID 83 (E): CB 29.410 29.410 29.569 -0.159 RESID 83 (E): H 8.297 8.297 8.401 -0.104 RESID 84 (E): N 118.700 118.700 119.630 -0.930 RESID 84 (E): HA 4.135 4.135 4.165 -0.030 RESID 84 (E): CA 59.523 59.523 59.335 0.188 RESID 84 (E): CB 29.607 29.607 29.356 0.251 RESID 84 (E): H 8.218 8.218 7.764 0.454 RESID 85 (I): N 121.500 121.500 120.580 0.920 RESID 85 (I): HA 3.981 3.981 3.746 0.235 RESID 85 (I): CA 64.941 64.941 65.274 -0.333 RESID 85 (I): CB 37.484 37.484 37.836 -0.351 RESID 85 (I): H 7.980 7.980 8.505 -0.525 RESID 86 (R): N 121.710 121.710 118.582 3.128 RESID 86 (R): HA 4.186 4.186 4.382 -0.196 RESID 86 (R): CA 60.202 60.202 59.577 0.625 RESID 86 (R): CB 30.026 30.026 30.117 -0.091 RESID 86 (R): H 8.471 8.471 7.945 0.526 RESID 87 (E): N 118.710 118.710 120.785 -2.075 RESID 87 (E): HA 4.179 4.179 4.230 -0.051 RESID 87 (E): CA 58.995 58.995 59.020 -0.025 RESID 87 (E): CB 29.201 29.201 29.312 -0.111 RESID 87 (E): H 8.211 8.211 7.890 0.321 RESID 88 (A): N 121.910 121.910 122.076 -0.166 RESID 88 (A): HA 4.180 4.180 4.209 -0.029 RESID 88 (A): CA 55.275 55.275 55.020 0.255 RESID 88 (A): CB 17.936 17.936 18.249 -0.313 RESID 88 (A): H 8.037 8.037 8.320 -0.283 RESID 89 (F): N 118.790 118.790 119.094 -0.304 RESID 89 (F): HA 3.188 3.188 3.589 -0.401 RESID 89 (F): CA 62.283 62.283 61.238 1.045 RESID 89 (F): CB 39.238 39.238 38.893 0.345 RESID 89 (F): H 8.623 8.623 7.890 0.733 RESID 90 (R): N 115.890 115.890 118.049 -2.159 RESID 90 (R): HA 3.906 3.906 4.146 -0.240 RESID 90 (R): CA 58.950 58.950 59.381 -0.431 RESID 90 (R): CB 30.414 30.414 30.212 0.202 RESID 90 (R): H 7.775 7.775 8.090 -0.315 RESID 91 (V): N 118.320 118.320 117.566 0.754 RESID 91 (V): HA 3.515 3.515 3.725 -0.210 RESID 91 (V): CA 65.726 65.726 64.928 0.798 RESID 91 (V): CB 31.579 31.579 31.794 -0.215 RESID 91 (V): H 7.538 7.538 7.240 0.298 RESID 92 (F): N 115.750 115.750 116.915 -1.165 RESID 92 (F): HA 4.247 4.247 4.162 0.085 RESID 92 (F): CA 60.241 60.241 60.709 -0.468 RESID 92 (F): CB 40.951 40.951 39.216 1.735 RESID 92 (F): H 7.381 7.381 7.808 -0.427 RESID 93 (D): N 116.590 116.590 118.278 -1.688 RESID 93 (D): HA 4.590 4.590 4.794 -0.204 RESID 93 (D): CA 52.466 52.466 52.867 -0.401 RESID 93 (D): CB 38.478 38.478 39.635 -1.157 RESID 93 (D): H 7.900 7.900 7.822 0.078 RESID 94 (K): N 126.160 126.160 125.170 0.990 RESID 94 (K): HA 3.945 3.945 3.975 -0.030 RESID 94 (K): CA 59.072 59.072 58.532 0.540 RESID 94 (K): CB 32.589 32.589 32.700 -0.111 RESID 94 (K): H 7.790 7.790 7.880 -0.090 RESID 95 (D): N 114.060 114.060 116.280 -2.220 RESID 95 (D): HA 4.579 4.579 4.494 0.085 RESID 95 (D): CA 53.120 53.120 54.875 -1.755 RESID 95 (D): CB 40.043 40.043 40.692 -0.649 RESID 95 (D): H 8.237 8.237 9.031 -0.794 RESID 96 (G): N 109.410 109.410 108.027 1.383 RESID 96 (G): CA 47.263 47.263 45.786 1.477 RESID 96 (G): H 7.839 7.839 8.420 -0.581 RESID 97 (N): N 119.630 119.630 120.302 -0.672 RESID 97 (N): HA 4.659 4.659 4.647 0.012 RESID 97 (N): CA 52.681 52.681 52.873 -0.192 RESID 97 (N): CB 38.311 38.311 38.774 -0.463 RESID 97 (N): H 8.377 8.377 8.362 0.015 RESID 98 (G): N 112.970 112.970 107.548 5.422 RESID 98 (G): CA 45.183 45.183 45.460 -0.277 RESID 98 (G): H 10.687 10.687 8.735 1.952 RESID 99 (Y): N 116.080 116.080 117.356 -1.276 RESID 99 (Y): HA 5.065 5.065 5.125 -0.060 RESID 99 (Y): CA 56.198 56.198 56.782 -0.584 RESID 99 (Y): CB 43.110 43.110 41.870 1.240 RESID 99 (Y): H 7.671 7.671 8.459 -0.788 RESID 100 (I): N 127.320 127.320 123.712 3.608 RESID 100 (I): HA 4.780 4.780 4.598 0.182 RESID 100 (I): CA 60.731 60.731 59.595 1.136 RESID 100 (I): CB 39.050 39.050 39.313 -0.263 RESID 100 (I): H 10.163 10.163 8.629 1.534 RESID 101 (S): N 123.810 123.810 123.127 0.683 RESID 101 (S): HA 4.898 4.898 4.872 0.026 RESID 101 (S): CA 55.840 55.840 55.970 -0.130 RESID 101 (S): CB 66.799 66.799 66.265 0.534 RESID 101 (S): H 8.970 8.970 8.145 0.825 RESID 102 (A): N 123.130 123.130 123.746 -0.616 RESID 102 (A): HA 3.927 3.927 3.989 -0.062 RESID 102 (A): CA 56.023 56.023 55.349 0.674 RESID 102 (A): CB 18.139 18.139 18.399 -0.260 RESID 102 (A): H 9.269 9.269 8.953 0.316 RESID 103 (A): N 118.460 118.460 120.749 -2.289 RESID 103 (A): HA 4.058 4.058 4.114 -0.056 RESID 103 (A): CA 55.250 55.250 54.784 0.466 RESID 103 (A): CB 18.492 18.492 18.136 0.356 RESID 103 (A): H 8.294 8.294 8.443 -0.149 RESID 104 (E): N 120.070 120.070 119.154 0.916 RESID 104 (E): HA 4.073 4.073 4.031 0.042 RESID 104 (E): CA 59.567 59.567 59.157 0.410 RESID 104 (E): CB 29.262 29.262 29.534 -0.272 RESID 104 (E): H 7.939 7.939 7.669 0.270 RESID 105 (L): N 120.990 120.990 120.056 0.934 RESID 105 (L): HA 4.133 4.133 4.111 0.022 RESID 105 (L): CA 58.618 58.618 58.506 0.112 RESID 105 (L): CB 42.210 42.210 42.002 0.208 RESID 105 (L): H 8.534 8.534 7.678 0.856 RESID 106 (R): N 117.580 117.580 118.911 -1.331 RESID 106 (R): HA 3.832 3.832 3.948 -0.116 RESID 106 (R): CA 60.041 60.041 59.483 0.558 RESID 106 (R): CB 30.648 30.648 30.080 0.568 RESID 106 (R): H 8.667 8.667 7.869 0.798 RESID 107 (H): N 118.880 118.880 119.153 -0.273 RESID 107 (H): HA 4.338 4.338 4.356 -0.018 RESID 107 (H): CA 59.771 59.771 58.665 1.106 RESID 107 (H): CB 30.491 30.491 29.670 0.821 RESID 107 (H): H 8.071 8.071 7.810 0.261 RESID 108 (V): N 119.170 119.170 119.021 0.149 RESID 108 (V): HA 3.556 3.556 3.325 0.231 RESID 108 (V): CA 66.580 66.580 66.359 0.221 RESID 108 (V): CB 31.920 31.920 31.672 0.249 RESID 108 (V): H 8.107 8.107 7.595 0.512 RESID 109 (M): N 116.290 116.290 117.423 -1.133 RESID 109 (M): HA 4.326 4.326 4.085 0.241 RESID 109 (M): CA 57.824 57.824 59.397 -1.573 RESID 109 (M): CB 31.052 31.052 32.513 -1.461 RESID 109 (M): H 8.280 8.280 8.020 0.260 RESID 110 (T): N 115.190 115.190 116.147 -0.957 RESID 110 (T): HA 4.166 4.166 4.226 -0.060 RESID 110 (T): CA 66.182 66.182 66.666 -0.484 RESID 110 (T): CB 68.951 68.951 68.579 0.372 RESID 110 (T): H 8.244 8.244 7.933 0.311 RESID 111 (N): N 122.310 122.310 119.960 2.350 RESID 111 (N): HA 4.502 4.502 4.558 -0.056 RESID 111 (N): CA 55.931 55.931 55.400 0.531 RESID 111 (N): CB 38.585 38.585 38.025 0.560 RESID 111 (N): H 7.904 7.904 7.934 -0.030 RESID 112 (L): N 118.850 118.850 118.381 0.469 RESID 112 (L): HA 4.354 4.354 4.496 -0.142 RESID 112 (L): CA 55.274 55.274 54.623 0.651 RESID 112 (L): CB 42.218 42.218 41.726 0.492 RESID 112 (L): H 7.873 7.873 7.333 0.540 RESID 113 (G): N 106.700 106.700 107.341 -0.641 RESID 113 (G): CA 45.596 45.596 45.281 0.315 RESID 113 (G): H 7.844 7.844 7.738 0.106 RESID 114 (E): N 120.140 120.140 121.494 -1.354 RESID 114 (E): HA 4.459 4.459 4.605 -0.146 RESID 114 (E): CA 55.046 55.046 55.018 0.028 RESID 114 (E): CB 30.469 30.469 31.632 -1.163 RESID 114 (E): H 7.946 7.946 7.757 0.189 RESID 115 (K): N 124.130 124.130 122.695 1.435 RESID 115 (K): HA 4.394 4.394 4.578 -0.184 RESID 115 (K): CA 55.794 55.794 55.987 -0.193 RESID 115 (K): CB 32.191 32.191 33.763 -1.572 RESID 115 (K): H 8.646 8.646 8.495 0.151 RESID 116 (L): N 124.840 124.840 125.088 -0.248 RESID 116 (L): HA 4.793 4.793 4.805 -0.012 RESID 116 (L): CA 54.127 54.127 53.035 1.092 RESID 116 (L): CB 44.934 44.934 43.780 1.154 RESID 116 (L): H 8.097 8.097 8.255 -0.158 RESID 117 (T): N 114.690 114.690 110.841 3.849 RESID 117 (T): HA 4.492 4.492 4.547 -0.055 RESID 117 (T): CA 60.751 60.751 60.837 -0.086 RESID 117 (T): CB 71.303 71.303 71.176 0.127 RESID 117 (T): H 9.252 9.252 7.933 1.319 RESID 118 (D): N 121.130 121.130 123.391 -2.261 RESID 118 (D): HA 4.232 4.232 4.351 -0.119 RESID 118 (D): CA 58.080 58.080 57.630 0.450 RESID 118 (D): CB 39.870 39.870 40.486 -0.616 RESID 118 (D): H 8.936 8.936 8.972 -0.036 RESID 119 (E): N 119.110 119.110 119.476 -0.366 RESID 119 (E): HA 4.117 4.117 4.033 0.084 RESID 119 (E): CA 60.043 60.043 59.639 0.404 RESID 119 (E): CB 29.135 29.135 29.454 -0.319 RESID 119 (E): H 8.715 8.715 8.764 -0.049 RESID 120 (E): N 120.680 120.680 119.514 1.166 RESID 120 (E): HA 4.062 4.062 4.132 -0.070 RESID 120 (E): CA 59.138 59.138 59.010 0.129 RESID 120 (E): CB 30.420 30.420 29.631 0.789 RESID 120 (E): H 7.809 7.809 7.540 0.269 RESID 121 (V): N 120.660 120.660 119.773 0.887 RESID 121 (V): HA 3.637 3.637 3.626 0.011 RESID 121 (V): CA 67.003 67.003 67.336 -0.333 RESID 121 (V): CB 31.463 31.463 31.857 -0.394 RESID 121 (V): H 8.079 8.079 7.983 0.096 RESID 122 (D): N 119.590 119.590 120.304 -0.714 RESID 122 (D): HA 4.349 4.349 4.325 0.024 RESID 122 (D): CA 57.718 57.718 57.676 0.042 RESID 122 (D): CB 40.593 40.593 40.708 -0.115 RESID 122 (D): H 8.124 8.124 8.609 -0.485 RESID 123 (E): N 119.760 119.760 119.399 0.361 RESID 123 (E): HA 4.051 4.051 3.984 0.067 RESID 123 (E): CA 59.144 59.144 58.995 0.150 RESID 123 (E): CB 29.161 29.161 29.568 -0.407 RESID 123 (E): H 8.034 8.034 8.285 -0.251 RESID 124 (M): N 119.580 119.580 120.689 -1.109 RESID 124 (M): HA 4.024 4.024 4.130 -0.106 RESID 124 (M): CA 59.353 59.353 59.077 0.276 RESID 124 (M): CB 33.497 33.497 32.777 0.720 RESID 124 (M): H 7.871 7.871 7.486 0.385 RESID 125 (I): N 118.210 118.210 119.260 -1.050 RESID 125 (I): HA 3.524 3.524 3.662 -0.138 RESID 125 (I): CA 63.855 63.855 65.011 -1.156 RESID 125 (I): CB 36.457 36.457 37.216 -0.759 RESID 125 (I): H 7.953 7.953 7.633 0.320 RESID 126 (R): N 118.420 118.420 119.673 -1.253 RESID 126 (R): HA 4.038 4.038 3.991 0.047 RESID 126 (R): CA 59.809 59.809 59.616 0.193 RESID 126 (R): CB 30.311 30.311 30.172 0.139 RESID 126 (R): H 8.228 8.228 7.736 0.492 RESID 127 (E): N 115.830 115.830 118.913 -3.083 RESID 127 (E): HA 4.026 4.026 4.131 -0.105 RESID 127 (E): CA 58.489 58.489 58.637 -0.148 RESID 127 (E): CB 29.435 29.435 29.783 -0.348 RESID 127 (E): H 7.950 7.950 8.054 -0.104 RESID 128 (A): N 119.010 119.010 118.523 0.487 RESID 128 (A): HA 4.444 4.444 4.321 0.123 RESID 128 (A): CA 52.125 52.125 51.896 0.229 RESID 128 (A): CB 21.322 21.322 19.391 1.931 RESID 128 (A): H 7.386 7.386 7.615 -0.229 RESID 129 (D): N 117.790 117.790 119.893 -2.103 RESID 129 (D): HA 4.516 4.516 4.768 -0.252 RESID 129 (D): CA 54.190 54.190 53.765 0.425 RESID 129 (D): CB 40.587 40.587 39.512 1.075 RESID 129 (D): H 7.913 7.913 7.515 0.398 RESID 130 (I): N 127.770 127.770 123.186 4.584 RESID 130 (I): HA 3.938 3.938 3.989 -0.051 RESID 130 (I): CA 63.431 63.431 62.998 0.433 RESID 130 (I): CB 38.748 38.748 38.469 0.279 RESID 130 (I): H 8.332 8.332 8.468 -0.136 RESID 131 (D): N 116.680 116.680 119.066 -2.386 RESID 131 (D): HA 4.493 4.493 4.511 -0.018 RESID 131 (D): CA 53.734 53.734 54.588 -0.854 RESID 131 (D): CB 40.062 40.062 41.275 -1.212 RESID 131 (D): H 8.371 8.371 8.793 -0.422 RESID 132 (G): N 108.680 108.680 108.930 -0.250 RESID 132 (G): CA 47.587 47.587 45.376 2.211 RESID 132 (G): H 7.636 7.636 8.115 -0.479 RESID 133 (D): N 120.930 120.930 121.002 -0.072 RESID 133 (D): HA 4.530 4.530 4.532 -0.002 RESID 133 (D): CA 53.845 53.845 53.451 0.394 RESID 133 (D): CB 40.322 40.322 40.915 -0.593 RESID 133 (D): H 8.378 8.378 8.618 -0.240 RESID 134 (G): N 112.990 112.990 108.780 4.210 RESID 134 (G): CA 45.855 45.855 45.483 0.372 RESID 134 (G): H 10.401 10.401 8.037 2.364 RESID 135 (Q): N 115.490 115.490 117.382 -1.892 RESID 135 (Q): HA 4.887 4.887 4.696 0.191 RESID 135 (Q): CA 53.289 53.289 54.132 -0.843 RESID 135 (Q): CB 32.515 32.515 32.644 -0.129 RESID 135 (Q): H 8.007 8.007 8.687 -0.680 RESID 136 (V): N 125.480 125.480 121.950 3.530 RESID 136 (V): HA 5.213 5.213 4.697 0.516 RESID 136 (V): CA 61.784 61.784 60.361 1.423 RESID 136 (V): CB 33.839 33.839 31.398 2.441 RESID 136 (V): H 9.167 9.167 8.148 1.019 RESID 137 (N): N 129.140 129.140 125.595 3.545 RESID 137 (N): HA 5.288 5.288 5.254 0.034 RESID 137 (N): CA 51.176 51.176 51.006 0.170 RESID 137 (N): CB 38.446 38.446 40.257 -1.810 RESID 137 (N): H 9.576 9.576 7.953 1.623 RESID 138 (Y): N 118.600 118.600 120.952 -2.352 RESID 138 (Y): HA 3.456 3.456 4.204 -0.748 RESID 138 (Y): CA 62.842 62.842 63.700 -0.858 RESID 138 (Y): CB 37.805 37.805 37.962 -0.156 RESID 138 (Y): H 8.464 8.464 8.890 -0.426 RESID 139 (E): N 118.470 118.470 118.937 -0.467 RESID 139 (E): HA 3.686 3.686 3.939 -0.253 RESID 139 (E): CA 60.456 60.456 60.561 -0.105 RESID 139 (E): CB 29.008 29.008 29.050 -0.042 RESID 139 (E): H 8.152 8.152 9.036 -0.884 RESID 140 (E): N 119.970 119.970 120.042 -0.072 RESID 140 (E): HA 4.025 4.025 4.092 -0.067 RESID 140 (E): CA 58.655 58.655 58.875 -0.220 RESID 140 (E): CB 29.868 29.868 29.552 0.316 RESID 140 (E): H 8.815 8.815 8.147 0.668 RESID 141 (F): N 124.860 124.860 121.287 3.573 RESID 141 (F): HA 4.000 4.000 4.134 -0.134 RESID 141 (F): CA 61.733 61.733 61.421 0.312 RESID 141 (F): CB 40.089 40.089 39.283 0.806 RESID 141 (F): H 8.927 8.927 8.839 0.088 RESID 142 (V): N 119.400 119.400 118.260 1.140 RESID 142 (V): HA 3.152 3.152 3.453 -0.301 RESID 142 (V): CA 67.139 67.139 66.824 0.315 RESID 142 (V): CB 31.622 31.622 31.746 -0.124 RESID 142 (V): H 8.635 8.635 8.394 0.241 RESID 143 (Q): N 118.420 118.420 118.002 0.418 RESID 143 (Q): HA 3.902 3.902 4.142 -0.240 RESID 143 (Q): CA 58.894 58.894 57.522 1.372 RESID 143 (Q): CB 28.186 28.186 28.766 -0.580 RESID 143 (Q): H 7.516 7.516 7.583 -0.067 RESID 144 (M): N 119.410 119.410 120.503 -1.093 RESID 144 (M): HA 4.113 4.113 4.126 -0.013 RESID 144 (M): CA 58.360 58.360 58.334 0.026 RESID 144 (M): CB 33.188 33.188 32.400 0.788 RESID 144 (M): H 7.867 7.867 8.199 -0.332 RESID 145 (M): N 114.770 114.770 111.728 3.042 RESID 145 (M): HA 4.263 4.263 4.472 -0.209 RESID 145 (M): CA 55.607 55.607 55.725 -0.118 RESID 145 (M): CB 32.224 32.224 31.668 0.556 RESID 145 (M): H 7.796 7.796 7.521 0.275 RESID 146 (T): N 111.500 111.500 118.092 -6.592 RESID 146 (T): HA 4.325 4.325 4.212 0.113 RESID 146 (T): CA 62.420 62.420 63.080 -0.660 RESID 146 (T): CB 70.327 70.327 67.285 3.042 RESID 146 (T): H 7.591 7.591 7.572 0.019 RESID 147 (A): N 127.110 127.110 123.655 3.455 RESID 147 (A): HA 4.319 4.319 4.606 -0.287 RESID 147 (A): CA 52.991 52.991 50.948 2.043 RESID 147 (A): CB 19.162 19.162 20.857 -1.695 RESID 147 (A): H 7.827 7.827 7.946 -0.119 N HA C CA CB H RESID 3 (Q): 0.159 0.017 ----- 0.157 0.358 0.391 RESID 4 (L): 1.218 0.267 ----- -0.227 0.490 0.739 RESID 5 (T): -1.162 -0.173 ----- 0.463 -0.399 0.625 RESID 6 (E): -1.978 0.059 ----- 0.046 -0.037 0.092 RESID 7 (E): 1.301 0.083 ----- 0.844 0.318 0.079 RESID 8 (Q): 0.882 0.005 ----- 0.183 0.821 0.309 RESID 9 (I): -0.041 0.086 ----- 1.802 0.018 0.950 RESID 10 (A): 0.404 0.163 ----- 0.093 0.106 0.455 RESID 11 (E): 1.544 0.070 ----- 0.315 -0.073 0.262 RESID 12 (F): 2.699 0.269 ----- 2.113 -0.662 1.528 RESID 13 (K): 1.641 0.027 ----- -0.238 -0.124 1.047 RESID 14 (E): 2.118 0.081 ----- 0.027 -0.382 0.143 RESID 15 (A): 0.608 0.097 ----- 0.577 -0.573 0.300 RESID 16 (F): -0.383 -0.655 ----- 1.578 0.453 0.509 RESID 17 (S): -0.800 0.149 ----- 0.281 0.148 0.047 RESID 18 (L): -0.431 -0.033 ----- 0.037 -0.518 0.109 RESID 19 (F): -0.340 0.078 ----- -0.648 2.601 -0.223 RESID 20 (D): -1.090 0.005 ----- -0.314 -0.117 0.379 RESID 21 (K): 0.136 0.024 ----- -0.214 0.202 -0.155 RESID 22 (D): -3.564 0.153 ----- -2.905 -1.201 -0.787 RESID 23 (G): 1.744 ----- ----- 1.448 ----- -0.347 RESID 24 (D): -0.181 -0.040 ----- 0.934 0.269 0.482 RESID 25 (G): 3.852 ----- ----- -0.055 ----- 2.341 RESID 26 (T): 2.106 0.319 ----- 0.044 0.427 -0.392 RESID 27 (I): 3.603 0.468 ----- 0.425 0.570 1.490 RESID 28 (T): -0.804 -0.135 ----- -0.564 0.899 -0.924 RESID 29 (T): -2.482 -0.100 ----- 0.453 -0.142 0.217 RESID 30 (K): -1.896 0.159 ----- -0.261 0.781 -0.611 RESID 31 (E): 2.170 0.032 ----- 0.197 0.173 0.254 RESID 32 (L): -0.437 0.063 ----- 0.217 0.582 0.628 RESID 33 (G): -0.022 ----- ----- ----- ----- 0.613 RESID 34 (T): -0.942 0.049 ----- 0.101 0.056 0.255 RESID 35 (V): 0.133 -0.215 ----- 1.456 -0.500 0.139 RESID 36 (M): -0.119 -0.078 ----- 0.912 -0.672 -0.094 RESID 37 (R): -0.354 0.625 ----- 0.127 0.218 -0.069 RESID 38 (S): 3.217 0.211 ----- 0.479 0.084 0.462 RESID 39 (L): -0.610 0.231 ----- -0.519 0.151 -0.012 RESID 40 (G): -0.445 ----- ----- 0.522 ----- 0.102 RESID 41 (Q): -1.016 -0.012 ----- 0.010 -1.085 0.223 RESID 42 (N): -1.793 0.195 ----- 0.055 1.458 0.184 RESID 43 (P): ----- -0.183 ----- -0.314 -1.366 ----- RESID 44 (T): 1.609 -0.197 ----- 0.632 -0.066 0.645 RESID 45 (E): -0.960 0.002 ----- 0.247 -0.217 -0.163 RESID 46 (A): -0.111 -0.005 ----- 0.359 0.404 -0.011 RESID 47 (E): -0.788 -0.023 ----- 0.010 0.234 0.144 RESID 48 (L): 0.592 0.134 ----- 0.143 0.666 0.208 RESID 49 (Q): -0.925 -0.071 ----- -0.471 0.205 -0.121 RESID 50 (D): 0.041 0.065 ----- 0.709 -0.303 0.427 RESID 51 (M): 0.418 -0.079 ----- -0.190 0.775 0.443 RESID 52 (I): 1.253 -0.112 ----- 0.007 -0.290 -0.084 RESID 53 (N): -1.250 -0.036 ----- -0.158 0.163 0.057 RESID 54 (E): -2.676 -0.056 ----- 0.165 0.538 -0.389 RESID 55 (V): -6.300 0.098 ----- 0.565 0.575 -0.174 RESID 56 (D): -0.120 -0.124 ----- 0.399 0.330 0.195 RESID 57 (A): 1.859 0.026 ----- 0.910 -0.139 0.134 RESID 58 (D): -2.392 0.062 ----- -0.538 -0.731 0.252 RESID 59 (G): 0.066 ----- ----- 1.268 ----- -0.955 RESID 60 (N): -0.288 -0.068 ----- 0.671 -0.919 -0.956 RESID 61 (G): 3.511 ----- ----- -0.517 ----- 2.108 RESID 62 (T): -1.043 -0.003 ----- -0.199 -0.170 -0.633 RESID 63 (I): 0.300 0.503 ----- -0.535 0.402 0.729 RESID 64 (D): 0.267 0.360 ----- -1.040 0.126 0.609 RESID 65 (F): -5.130 0.293 ----- 0.817 -0.519 0.317 RESID 66 (P): ----- 0.349 ----- 0.969 0.072 ----- RESID 67 (E): -1.182 0.116 ----- -0.338 0.482 0.498 RESID 68 (F): 2.399 -0.245 ----- 0.656 1.240 0.556 RESID 69 (L): -0.189 -0.118 ----- 0.082 0.021 0.421 RESID 70 (T): 0.201 0.053 ----- -0.243 0.028 0.174 RESID 71 (M): -0.106 0.066 ----- -0.559 0.143 0.279 RESID 72 (M): 1.152 0.014 ----- -1.272 -0.259 0.472 RESID 73 (A): 0.607 -0.071 ----- 0.738 -0.168 0.547 RESID 74 (R): -1.696 0.223 ----- -0.933 0.586 -0.600 RESID 75 (K): -0.205 0.288 ----- -2.234 0.416 0.501 RESID 76 (M): 2.001 0.109 ----- -0.749 0.766 0.251 RESID 77 (K): 0.879 0.235 ----- -0.312 0.172 0.176 RESID 78 (D): 4.202 0.296 ----- -0.402 1.944 0.278 RESID 79 (T): 0.513 -0.027 ----- -0.612 0.991 -0.097 RESID 80 (D): 3.315 0.166 ----- -1.255 1.618 -0.248 RESID 81 (S): 3.069 0.210 ----- -1.325 1.136 0.049 RESID 82 (E): 1.047 0.152 ----- -0.352 0.526 0.825 RESID 83 (E): -0.739 0.044 ----- 0.022 -0.159 -0.104 RESID 84 (E): -0.930 -0.030 ----- 0.188 0.251 0.454 RESID 85 (I): 0.920 0.235 ----- -0.333 -0.351 -0.525 RESID 86 (R): 3.128 -0.196 ----- 0.625 -0.091 0.526 RESID 87 (E): -2.075 -0.051 ----- -0.025 -0.111 0.321 RESID 88 (A): -0.166 -0.029 ----- 0.255 -0.313 -0.283 RESID 89 (F): -0.304 -0.401 ----- 1.045 0.345 0.733 RESID 90 (R): -2.159 -0.240 ----- -0.431 0.202 -0.315 RESID 91 (V): 0.754 -0.210 ----- 0.798 -0.215 0.298 RESID 92 (F): -1.165 0.085 ----- -0.468 1.735 -0.427 RESID 93 (D): -1.688 -0.204 ----- -0.401 -1.157 0.078 RESID 94 (K): 0.990 -0.030 ----- 0.540 -0.111 -0.090 RESID 95 (D): -2.220 0.085 ----- -1.755 -0.649 -0.794 RESID 96 (G): 1.383 ----- ----- 1.477 ----- -0.581 RESID 97 (N): -0.672 0.012 ----- -0.192 -0.463 0.015 RESID 98 (G): 5.422 ----- ----- -0.277 ----- 1.952 RESID 99 (Y): -1.276 -0.060 ----- -0.584 1.240 -0.788 RESID 100 (I): 3.608 0.182 ----- 1.136 -0.263 1.534 RESID 101 (S): 0.683 0.026 ----- -0.130 0.534 0.825 RESID 102 (A): -0.616 -0.062 ----- 0.674 -0.260 0.316 RESID 103 (A): -2.289 -0.056 ----- 0.466 0.356 -0.149 RESID 104 (E): 0.916 0.042 ----- 0.410 -0.272 0.270 RESID 105 (L): 0.934 0.022 ----- 0.112 0.208 0.856 RESID 106 (R): -1.331 -0.116 ----- 0.558 0.568 0.798 RESID 107 (H): -0.273 -0.018 ----- 1.106 0.821 0.261 RESID 108 (V): 0.149 0.231 ----- 0.221 0.249 0.512 RESID 109 (M): -1.133 0.241 ----- -1.573 -1.461 0.260 RESID 110 (T): -0.957 -0.060 ----- -0.484 0.372 0.311 RESID 111 (N): 2.350 -0.056 ----- 0.531 0.560 -0.030 RESID 112 (L): 0.469 -0.142 ----- 0.651 0.492 0.540 RESID 113 (G): -0.641 ----- ----- 0.315 ----- 0.106 RESID 114 (E): -1.354 -0.146 ----- 0.028 -1.163 0.189 RESID 115 (K): 1.435 -0.184 ----- -0.193 -1.572 0.151 RESID 116 (L): -0.248 -0.012 ----- 1.092 1.154 -0.158 RESID 117 (T): 3.849 -0.055 ----- -0.086 0.127 1.319 RESID 118 (D): -2.261 -0.119 ----- 0.450 -0.616 -0.036 RESID 119 (E): -0.366 0.084 ----- 0.404 -0.319 -0.049 RESID 120 (E): 1.166 -0.070 ----- 0.129 0.789 0.269 RESID 121 (V): 0.887 0.011 ----- -0.333 -0.394 0.096 RESID 122 (D): -0.714 0.024 ----- 0.042 -0.115 -0.485 RESID 123 (E): 0.361 0.067 ----- 0.150 -0.407 -0.251 RESID 124 (M): -1.109 -0.106 ----- 0.276 0.720 0.385 RESID 125 (I): -1.050 -0.138 ----- -1.156 -0.759 0.320 RESID 126 (R): -1.253 0.047 ----- 0.193 0.139 0.492 RESID 127 (E): -3.083 -0.105 ----- -0.148 -0.348 -0.104 RESID 128 (A): 0.487 0.123 ----- 0.229 1.931 -0.229 RESID 129 (D): -2.103 -0.252 ----- 0.425 1.075 0.398 RESID 130 (I): 4.584 -0.051 ----- 0.433 0.279 -0.136 RESID 131 (D): -2.386 -0.018 ----- -0.854 -1.212 -0.422 RESID 132 (G): -0.250 ----- ----- 2.211 ----- -0.479 RESID 133 (D): -0.072 -0.002 ----- 0.394 -0.593 -0.240 RESID 134 (G): 4.210 ----- ----- 0.372 ----- 2.364 RESID 135 (Q): -1.892 0.191 ----- -0.843 -0.129 -0.680 RESID 136 (V): 3.530 0.516 ----- 1.423 2.441 1.019 RESID 137 (N): 3.545 0.034 ----- 0.170 -1.810 1.623 RESID 138 (Y): -2.352 -0.748 ----- -0.858 -0.156 -0.426 RESID 139 (E): -0.467 -0.253 ----- -0.105 -0.042 -0.884 RESID 140 (E): -0.072 -0.067 ----- -0.220 0.316 0.668 RESID 141 (F): 3.573 -0.134 ----- 0.312 0.806 0.088 RESID 142 (V): 1.140 -0.301 ----- 0.315 -0.124 0.241 RESID 143 (Q): 0.418 -0.240 ----- 1.372 -0.580 -0.067 RESID 144 (M): -1.093 -0.013 ----- 0.026 0.788 -0.332 RESID 145 (M): 3.042 -0.209 ----- -0.118 0.556 0.275 RESID 146 (T): -6.592 0.113 ----- -0.660 3.042 0.019 RESID 147 (A): 3.455 -0.287 ----- 2.043 -1.695 -0.119 DATA CS_STAT_INFO N RMS: 1.995 ppm Count: 143 Average Difference: -0.144 +/- 1.997 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 157 Average Difference: -0.046 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.775 ppm Count: 145 Average Difference: -0.117 +/- 0.769 ppm DATA CS_STAT_INFO CB RMS: 0.797 ppm Count: 135 Average Difference: -0.141 +/- 0.787 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 143 Average Difference: -0.212 +/- 0.597 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.654 4.654 4.678 -0.024 RESID 2 (D): CA 54.799 54.799 54.094 0.705 RESID 2 (D): CB 41.496 41.496 40.971 0.525 RESID 3 (Q): N 119.900 119.900 118.710 1.190 RESID 3 (Q): HA 4.399 4.399 4.111 0.288 RESID 3 (Q): CA 55.646 55.646 57.011 -1.365 RESID 3 (Q): CB 29.996 29.996 28.994 1.002 RESID 3 (Q): H 8.385 8.385 7.951 0.434 RESID 4 (L): N 123.270 123.270 120.181 3.089 RESID 4 (L): HA 4.681 4.681 4.290 0.391 RESID 4 (L): CA 54.516 54.516 55.247 -0.731 RESID 4 (L): CB 43.666 43.666 42.866 0.800 RESID 4 (L): H 8.351 8.351 7.871 0.480 RESID 5 (T): N 113.150 113.150 111.848 1.302 RESID 5 (T): HA 4.479 4.479 4.595 -0.116 RESID 5 (T): CA 60.553 60.553 60.000 0.553 RESID 5 (T): CB 71.232 71.232 71.376 -0.144 RESID 5 (T): H 8.764 8.764 7.858 0.906 RESID 6 (E): N 120.490 120.490 123.026 -2.536 RESID 6 (E): HA 3.994 3.994 3.930 0.064 RESID 6 (E): CA 60.091 60.091 59.786 0.305 RESID 6 (E): CB 29.307 29.307 29.593 -0.287 RESID 6 (E): H 9.066 9.066 9.078 -0.012 RESID 7 (E): N 119.640 119.640 118.514 1.126 RESID 7 (E): HA 4.081 4.081 4.011 0.070 RESID 7 (E): CA 60.055 60.055 59.292 0.763 RESID 7 (E): CB 29.194 29.194 28.894 0.300 RESID 7 (E): H 8.769 8.769 8.685 0.084 RESID 8 (Q): N 120.420 120.420 118.491 1.929 RESID 8 (Q): HA 3.857 3.857 3.814 0.043 RESID 8 (Q): CA 58.691 58.691 58.304 0.387 RESID 8 (Q): CB 29.295 29.295 28.373 0.922 RESID 8 (Q): H 7.779 7.779 7.495 0.284 RESID 9 (I): N 119.530 119.530 119.703 -0.173 RESID 9 (I): HA 3.699 3.699 3.691 0.008 RESID 9 (I): CA 66.284 66.284 64.708 1.576 RESID 9 (I): CB 37.882 37.882 37.691 0.191 RESID 9 (I): H 8.391 8.391 7.421 0.970 RESID 10 (A): N 121.270 121.270 121.720 -0.450 RESID 10 (A): HA 4.140 4.140 3.951 0.189 RESID 10 (A): CA 55.569 55.569 55.377 0.192 RESID 10 (A): CB 17.977 17.977 17.831 0.146 RESID 10 (A): H 8.040 8.040 7.621 0.419 RESID 11 (E): N 119.830 119.830 119.050 0.780 RESID 11 (E): HA 4.159 4.159 4.053 0.106 RESID 11 (E): CA 59.438 59.438 59.094 0.344 RESID 11 (E): CB 29.098 29.098 29.285 -0.187 RESID 11 (E): H 7.841 7.841 7.562 0.279 RESID 12 (F): N 120.250 120.250 117.332 2.918 RESID 12 (F): HA 5.033 5.033 4.786 0.247 RESID 12 (F): CA 59.113 59.113 57.220 1.893 RESID 12 (F): CB 37.727 37.727 38.377 -0.650 RESID 12 (F): H 8.641 8.641 7.359 1.282 RESID 13 (K): N 123.680 123.680 121.871 1.809 RESID 13 (K): HA 4.038 4.038 4.059 -0.021 RESID 13 (K): CA 60.228 60.228 60.426 -0.198 RESID 13 (K): CB 32.020 32.020 32.198 -0.178 RESID 13 (K): H 9.273 9.273 8.285 0.988 RESID 14 (E): N 120.480 120.480 119.198 1.282 RESID 14 (E): HA 4.150 4.150 4.096 0.054 RESID 14 (E): CA 59.283 59.283 59.137 0.146 RESID 14 (E): CB 29.163 29.163 29.324 -0.161 RESID 14 (E): H 7.873 7.873 7.699 0.174 RESID 15 (A): N 122.590 122.590 121.729 0.861 RESID 15 (A): HA 4.285 4.285 4.162 0.123 RESID 15 (A): CA 55.370 55.370 54.967 0.403 RESID 15 (A): CB 18.190 18.190 18.626 -0.436 RESID 15 (A): H 8.045 8.045 7.616 0.429 RESID 16 (F): N 119.110 119.110 119.375 -0.265 RESID 16 (F): HA 3.314 3.314 3.954 -0.640 RESID 16 (F): CA 62.091 62.091 60.542 1.549 RESID 16 (F): CB 39.813 39.813 39.365 0.448 RESID 16 (F): H 8.804 8.804 8.343 0.461 RESID 17 (S): N 113.200 113.200 114.019 -0.819 RESID 17 (S): HA 4.139 4.139 4.006 0.133 RESID 17 (S): CA 61.542 61.542 61.158 0.383 RESID 17 (S): CB 63.424 63.424 63.304 0.120 RESID 17 (S): H 8.083 8.083 8.021 0.062 RESID 18 (L): N 120.840 120.840 121.331 -0.491 RESID 18 (L): HA 3.981 3.981 4.011 -0.030 RESID 18 (L): CA 57.258 57.258 57.255 0.003 RESID 18 (L): CB 41.565 41.565 42.072 -0.506 RESID 18 (L): H 7.436 7.436 7.355 0.081 RESID 19 (F): N 114.020 114.020 114.225 -0.205 RESID 19 (F): HA 4.237 4.237 4.164 0.073 RESID 19 (F): CA 59.258 59.258 59.895 -0.637 RESID 19 (F): CB 41.732 41.732 39.121 2.611 RESID 19 (F): H 7.180 7.180 7.407 -0.227 RESID 20 (D): N 117.440 117.440 118.593 -1.153 RESID 20 (D): HA 4.579 4.579 4.676 -0.097 RESID 20 (D): CA 52.295 52.295 52.557 -0.262 RESID 20 (D): CB 39.167 39.167 39.238 -0.071 RESID 20 (D): H 7.844 7.844 7.483 0.361 RESID 21 (K): N 124.410 124.410 124.174 0.236 RESID 21 (K): HA 3.990 3.990 3.974 0.016 RESID 21 (K): CA 58.379 58.379 58.566 -0.187 RESID 21 (K): CB 32.623 32.623 32.431 0.192 RESID 21 (K): H 7.728 7.728 7.878 -0.150 RESID 22 (D): N 114.060 114.060 117.723 -3.663 RESID 22 (D): HA 4.625 4.625 4.471 0.154 RESID 22 (D): CA 52.921 52.921 55.862 -2.941 RESID 22 (D): CB 39.728 39.728 40.924 -1.196 RESID 22 (D): H 8.095 8.095 8.935 -0.840 RESID 23 (G): N 109.390 109.390 107.606 1.784 RESID 23 (G): CA 47.250 47.250 45.799 1.451 RESID 23 (G): H 7.717 7.717 8.077 -0.360 RESID 24 (D): N 120.860 120.860 121.203 -0.343 RESID 24 (D): HA 4.564 4.564 4.603 -0.039 RESID 24 (D): CA 53.918 53.918 53.044 0.874 RESID 24 (D): CB 40.569 40.569 40.343 0.226 RESID 24 (D): H 8.472 8.472 8.002 0.470 RESID 25 (G): N 113.090 113.090 109.239 3.851 RESID 25 (G): CA 45.542 45.542 45.572 -0.030 RESID 25 (G): H 10.619 10.619 8.285 2.334 RESID 26 (T): N 112.600 112.600 110.524 2.076 RESID 26 (T): HA 5.391 5.391 5.100 0.291 RESID 26 (T): CA 59.883 59.883 59.860 0.023 RESID 26 (T): CB 72.786 72.786 72.356 0.430 RESID 26 (T): H 8.211 8.211 8.653 -0.442 RESID 27 (I): N 126.830 126.830 123.840 2.990 RESID 27 (I): HA 4.895 4.895 4.445 0.450 RESID 27 (I): CA 60.856 60.856 60.569 0.287 RESID 27 (I): CB 39.926 39.926 39.454 0.472 RESID 27 (I): H 9.876 9.876 8.439 1.437 RESID 28 (T): N 116.500 116.500 118.160 -1.660 RESID 28 (T): HA 4.811 4.811 4.939 -0.128 RESID 28 (T): CA 59.216 59.216 59.658 -0.442 RESID 28 (T): CB 72.541 72.541 71.283 1.258 RESID 28 (T): H 8.439 8.439 9.476 -1.037 RESID 29 (T): N 112.850 112.850 115.781 -2.931 RESID 29 (T): HA 3.807 3.807 3.915 -0.108 RESID 29 (T): CA 66.516 66.516 66.125 0.391 RESID 29 (T): CB 68.018 68.018 68.208 -0.190 RESID 29 (T): H 9.238 9.238 9.001 0.237 RESID 30 (K): N 121.130 121.130 123.065 -1.935 RESID 30 (K): HA 4.170 4.170 4.008 0.162 RESID 30 (K): CA 59.377 59.377 59.686 -0.309 RESID 30 (K): CB 32.823 32.823 32.040 0.783 RESID 30 (K): H 7.688 7.688 8.306 -0.618 RESID 31 (E): N 121.920 121.920 119.697 2.223 RESID 31 (E): HA 4.062 4.062 4.031 0.031 RESID 31 (E): CA 59.579 59.579 59.387 0.192 RESID 31 (E): CB 29.837 29.837 29.668 0.169 RESID 31 (E): H 7.783 7.783 7.526 0.257 RESID 32 (L): N 120.570 120.570 120.535 0.035 RESID 32 (L): HA 4.145 4.145 4.090 0.055 RESID 32 (L): CA 58.321 58.321 57.945 0.376 RESID 32 (L): CB 42.697 42.697 42.126 0.571 RESID 32 (L): H 8.705 8.705 7.997 0.708 RESID 33 (G): N 105.720 105.720 105.839 -0.119 RESID 33 (G): H 8.753 8.753 8.208 0.545 RESID 34 (T): N 118.370 118.370 119.320 -0.950 RESID 34 (T): HA 3.961 3.961 3.912 0.049 RESID 34 (T): CA 67.097 67.097 67.033 0.064 RESID 34 (T): CB 68.869 68.869 68.805 0.064 RESID 34 (T): H 8.071 8.071 7.822 0.249 RESID 35 (V): N 122.170 122.170 122.100 0.070 RESID 35 (V): HA 3.609 3.609 3.831 -0.222 RESID 35 (V): CA 66.538 66.538 65.007 1.531 RESID 35 (V): CB 31.589 31.589 32.078 -0.489 RESID 35 (V): H 7.738 7.738 7.560 0.178 RESID 36 (M): N 118.620 118.620 118.741 -0.121 RESID 36 (M): HA 4.043 4.043 4.120 -0.077 RESID 36 (M): CA 59.594 59.594 58.667 0.927 RESID 36 (M): CB 31.850 31.850 32.500 -0.650 RESID 36 (M): H 8.559 8.559 8.645 -0.086 RESID 37 (R): N 118.920 118.920 119.387 -0.467 RESID 37 (R): HA 4.798 4.798 4.156 0.642 RESID 37 (R): CA 59.518 59.518 59.690 -0.172 RESID 37 (R): CB 30.189 30.189 29.941 0.248 RESID 37 (R): H 8.638 8.638 8.751 -0.113 RESID 38 (S): N 119.000 119.000 115.071 3.929 RESID 38 (S): HA 4.420 4.420 4.167 0.253 RESID 38 (S): CA 61.682 61.682 60.483 1.199 RESID 38 (S): CB 62.890 62.890 62.934 -0.044 RESID 38 (S): H 7.994 7.994 7.611 0.383 RESID 39 (L): N 120.790 120.790 120.877 -0.087 RESID 39 (L): HA 4.498 4.498 4.229 0.269 RESID 39 (L): CA 54.405 54.405 54.925 -0.520 RESID 39 (L): CB 41.979 41.979 41.783 0.196 RESID 39 (L): H 7.426 7.426 7.420 0.006 RESID 40 (G): N 106.830 106.830 106.574 0.256 RESID 40 (G): CA 45.713 45.713 45.152 0.561 RESID 40 (G): H 7.896 7.896 7.383 0.513 RESID 41 (Q): N 118.330 118.330 118.370 -0.040 RESID 41 (Q): HA 4.503 4.503 4.589 -0.086 RESID 41 (Q): CA 54.585 54.585 54.076 0.509 RESID 41 (Q): CB 30.591 30.591 31.808 -1.217 RESID 41 (Q): H 7.865 7.865 7.803 0.062 RESID 42 (N): N 116.490 116.490 118.063 -1.573 RESID 42 (N): HA 5.214 5.214 5.017 0.197 RESID 42 (N): CA 51.351 51.351 51.398 -0.047 RESID 42 (N): CB 39.402 39.402 38.263 1.139 RESID 42 (N): H 8.771 8.771 8.463 0.308 RESID 43 (P): HA 4.779 4.779 4.840 -0.061 RESID 43 (P): CA 62.475 62.475 62.825 -0.350 RESID 43 (P): CB 32.084 32.084 33.372 -1.288 RESID 44 (T): N 113.050 113.050 112.819 0.231 RESID 44 (T): HA 4.487 4.487 4.596 -0.109 RESID 44 (T): CA 60.565 60.565 60.134 0.431 RESID 44 (T): CB 71.260 71.260 71.674 -0.414 RESID 44 (T): H 8.808 8.808 8.203 0.605 RESID 45 (E): N 120.700 120.700 121.562 -0.862 RESID 45 (E): HA 4.001 4.001 4.101 -0.100 RESID 45 (E): CA 60.082 60.082 59.949 0.133 RESID 45 (E): CB 29.129 29.129 29.166 -0.037 RESID 45 (E): H 8.842 8.842 9.069 -0.227 RESID 46 (A): N 120.880 120.880 121.454 -0.574 RESID 46 (A): HA 4.125 4.125 4.088 0.037 RESID 46 (A): CA 55.125 55.125 55.296 -0.171 RESID 46 (A): CB 18.342 18.342 18.172 0.170 RESID 46 (A): H 8.305 8.305 8.412 -0.107 RESID 47 (E): N 118.780 118.780 119.945 -1.165 RESID 47 (E): HA 4.040 4.040 4.050 -0.010 RESID 47 (E): CA 59.144 59.144 59.188 -0.044 RESID 47 (E): CB 29.886 29.886 29.688 0.198 RESID 47 (E): H 7.736 7.736 7.619 0.117 RESID 48 (L): N 120.120 120.120 119.789 0.331 RESID 48 (L): HA 4.079 4.079 3.934 0.145 RESID 48 (L): CA 57.955 57.955 58.108 -0.153 RESID 48 (L): CB 42.516 42.516 41.853 0.663 RESID 48 (L): H 8.169 8.169 8.175 -0.006 RESID 49 (Q): N 118.390 118.390 119.388 -0.998 RESID 49 (Q): HA 3.849 3.849 3.968 -0.119 RESID 49 (Q): CA 58.676 58.676 59.111 -0.435 RESID 49 (Q): CB 28.341 28.341 28.233 0.108 RESID 49 (Q): H 8.235 8.235 8.613 -0.378 RESID 50 (D): N 120.090 120.090 120.246 -0.156 RESID 50 (D): HA 4.439 4.439 4.393 0.046 RESID 50 (D): CA 57.643 57.643 57.040 0.603 RESID 50 (D): CB 40.366 40.366 40.468 -0.102 RESID 50 (D): H 8.164 8.164 8.208 -0.044 RESID 51 (M): N 119.330 119.330 118.705 0.625 RESID 51 (M): HA 4.021 4.021 4.142 -0.121 RESID 51 (M): CA 59.332 59.332 59.557 -0.225 RESID 51 (M): CB 33.713 33.713 32.845 0.868 RESID 51 (M): H 7.909 7.909 8.122 -0.213 RESID 52 (I): N 118.080 118.080 116.801 1.279 RESID 52 (I): HA 3.581 3.581 3.866 -0.285 RESID 52 (I): CA 64.476 64.476 64.049 0.427 RESID 52 (I): CB 37.177 37.177 37.722 -0.545 RESID 52 (I): H 7.767 7.767 7.879 -0.112 RESID 53 (N): N 117.980 117.980 119.275 -1.295 RESID 53 (N): HA 4.417 4.417 4.445 -0.028 RESID 53 (N): CA 55.988 55.988 56.165 -0.177 RESID 53 (N): CB 38.211 38.211 38.028 0.183 RESID 53 (N): H 8.669 8.669 8.558 0.111 RESID 54 (E): N 116.350 116.350 117.823 -1.473 RESID 54 (E): HA 4.066 4.066 4.160 -0.094 RESID 54 (E): CA 58.930 58.930 58.445 0.485 RESID 54 (E): CB 30.404 30.404 29.735 0.669 RESID 54 (E): H 7.566 7.566 7.882 -0.316 RESID 55 (V): N 110.520 110.520 116.026 -5.506 RESID 55 (V): HA 4.366 4.366 4.277 0.089 RESID 55 (V): CA 61.089 61.089 60.291 0.798 RESID 55 (V): CB 33.088 33.088 32.679 0.409 RESID 55 (V): H 7.242 7.242 7.565 -0.323 RESID 56 (D): N 121.390 121.390 121.407 -0.017 RESID 56 (D): HA 4.582 4.582 4.716 -0.134 RESID 56 (D): CA 53.916 53.916 53.376 0.540 RESID 56 (D): CB 40.588 40.588 40.418 0.170 RESID 56 (D): H 7.749 7.749 7.490 0.259 RESID 57 (A): N 131.640 131.640 129.925 1.715 RESID 57 (A): HA 4.247 4.247 4.227 0.020 RESID 57 (A): CA 54.341 54.341 53.448 0.893 RESID 57 (A): CB 19.800 19.800 19.906 -0.106 RESID 57 (A): H 8.323 8.323 8.016 0.307 RESID 58 (D): N 114.000 114.000 116.455 -2.455 RESID 58 (D): HA 4.682 4.682 4.610 0.072 RESID 58 (D): CA 52.705 52.705 53.246 -0.541 RESID 58 (D): CB 39.931 39.931 40.595 -0.664 RESID 58 (D): H 8.240 8.240 7.993 0.247 RESID 59 (G): N 108.660 108.660 108.499 0.161 RESID 59 (G): CA 47.306 47.306 46.048 1.258 RESID 59 (G): H 7.635 7.635 8.554 -0.919 RESID 60 (N): N 118.730 118.730 119.523 -0.793 RESID 60 (N): HA 4.658 4.658 4.716 -0.058 RESID 60 (N): CA 52.805 52.805 52.047 0.758 RESID 60 (N): CB 37.716 37.716 38.691 -0.975 RESID 60 (N): H 8.184 8.184 9.084 -0.900 RESID 61 (G): N 113.430 113.430 109.305 4.125 RESID 61 (G): CA 45.753 45.753 46.102 -0.349 RESID 61 (G): H 10.605 10.605 8.992 1.613 RESID 62 (T): N 108.750 108.750 109.470 -0.720 RESID 62 (T): HA 4.874 4.874 4.900 -0.026 RESID 62 (T): CA 59.541 59.541 59.675 -0.134 RESID 62 (T): CB 72.168 72.168 72.664 -0.496 RESID 62 (T): H 7.699 7.699 8.308 -0.609 RESID 63 (I): N 123.510 123.510 123.337 0.173 RESID 63 (I): HA 5.160 5.160 4.701 0.459 RESID 63 (I): CA 59.959 59.959 60.395 -0.437 RESID 63 (I): CB 39.836 39.836 39.586 0.250 RESID 63 (I): H 8.823 8.823 8.101 0.722 RESID 64 (D): N 128.370 128.370 128.065 0.305 RESID 64 (D): HA 5.463 5.463 5.057 0.406 RESID 64 (D): CA 52.257 52.257 53.390 -1.133 RESID 64 (D): CB 42.416 42.416 42.195 0.221 RESID 64 (D): H 8.946 8.946 8.262 0.684 RESID 65 (F): N 118.870 118.870 124.097 -5.227 RESID 65 (F): HA 4.028 4.028 3.732 0.296 RESID 65 (F): CA 63.404 63.404 63.100 0.304 RESID 65 (F): CB 36.123 36.123 36.710 -0.587 RESID 65 (F): H 9.000 9.000 8.574 0.426 RESID 66 (P): HA 3.918 3.918 3.610 0.308 RESID 66 (P): CA 66.799 66.799 65.993 0.807 RESID 66 (P): CB 30.789 30.789 30.968 -0.179 RESID 67 (E): N 117.930 117.930 118.820 -0.890 RESID 67 (E): HA 4.088 4.088 3.938 0.150 RESID 67 (E): CA 58.965 58.965 59.327 -0.362 RESID 67 (E): CB 29.677 29.677 29.274 0.403 RESID 67 (E): H 8.185 8.185 7.667 0.518 RESID 68 (F): N 123.830 123.830 121.193 2.637 RESID 68 (F): HA 3.957 3.957 4.174 -0.217 RESID 68 (F): CA 61.439 61.439 60.740 0.699 RESID 68 (F): CB 40.429 40.429 39.090 1.339 RESID 68 (F): H 8.794 8.794 8.066 0.728 RESID 69 (L): N 119.410 119.410 119.679 -0.269 RESID 69 (L): HA 3.394 3.394 3.416 -0.022 RESID 69 (L): CA 58.042 58.042 57.852 0.190 RESID 69 (L): CB 41.246 41.246 41.201 0.045 RESID 69 (L): H 8.662 8.662 8.078 0.584 RESID 70 (T): N 115.700 115.700 115.621 0.079 RESID 70 (T): HA 3.783 3.783 3.699 0.084 RESID 70 (T): CA 66.623 66.623 66.997 -0.374 RESID 70 (T): CB 68.592 68.592 68.551 0.041 RESID 70 (T): H 7.744 7.744 7.724 0.020 RESID 71 (M): N 121.350 121.350 121.435 -0.085 RESID 71 (M): HA 3.889 3.889 3.933 -0.044 RESID 71 (M): CA 58.859 58.859 59.074 -0.215 RESID 71 (M): CB 32.676 32.676 32.538 0.139 RESID 71 (M): H 7.622 7.622 7.388 0.234 RESID 72 (M): N 117.390 117.390 116.348 1.042 RESID 72 (M): HA 3.973 3.973 3.952 0.021 RESID 72 (M): CA 56.030 56.030 57.378 -1.348 RESID 72 (M): CB 30.934 30.934 31.185 -0.251 RESID 72 (M): H 8.066 8.066 7.490 0.576 RESID 73 (A): N 121.670 121.670 121.095 0.575 RESID 73 (A): HA 4.103 4.103 4.106 -0.003 RESID 73 (A): CA 54.517 54.517 54.266 0.251 RESID 73 (A): CB 18.381 18.381 18.376 0.005 RESID 73 (A): H 8.276 8.276 7.733 0.543 RESID 74 (R): N 117.220 117.220 118.818 -1.598 RESID 74 (R): HA 4.113 4.113 3.913 0.200 RESID 74 (R): CA 58.327 58.327 59.136 -0.809 RESID 74 (R): CB 30.378 30.378 29.901 0.477 RESID 74 (R): H 7.539 7.539 8.160 -0.621 RESID 75 (K): N 119.120 119.120 118.465 0.655 RESID 75 (K): HA 4.261 4.261 3.970 0.291 RESID 75 (K): CA 56.990 56.990 59.275 -2.285 RESID 75 (K): CB 32.412 32.412 31.992 0.420 RESID 75 (K): H 7.833 7.833 7.530 0.303 RESID 76 (M): N 118.860 118.860 119.079 -0.219 RESID 76 (M): HA 4.370 4.370 4.193 0.177 RESID 76 (M): CA 56.700 56.700 58.161 -1.461 RESID 76 (M): CB 32.981 32.981 32.181 0.800 RESID 76 (M): H 8.000 8.000 7.687 0.313 RESID 77 (K): N 120.200 120.200 115.488 4.712 RESID 77 (K): HA 4.352 4.352 4.254 0.098 RESID 77 (K): CA 56.709 56.709 55.939 0.770 RESID 77 (K): CB 33.138 33.138 32.236 0.902 RESID 77 (K): H 7.866 7.866 7.518 0.348 RESID 78 (D): N 121.430 121.430 117.824 3.606 RESID 78 (D): HA 4.691 4.691 4.363 0.328 RESID 78 (D): CA 54.771 54.771 55.180 -0.409 RESID 78 (D): CB 41.222 41.222 39.595 1.627 RESID 78 (D): H 8.250 8.250 7.802 0.448 RESID 79 (T): N 114.390 114.390 112.505 1.885 RESID 79 (T): HA 4.337 4.337 4.359 -0.022 RESID 79 (T): CA 62.349 62.349 63.706 -1.357 RESID 79 (T): CB 69.875 69.875 69.350 0.525 RESID 79 (T): H 8.093 8.093 7.680 0.413 RESID 80 (D): N 123.460 123.460 122.054 1.406 RESID 80 (D): HA 4.721 4.721 4.770 -0.049 RESID 80 (D): CA 54.655 54.655 56.144 -1.489 RESID 80 (D): CB 41.416 41.416 40.754 0.662 RESID 80 (D): H 8.455 8.455 8.693 -0.238 RESID 81 (S): N 117.440 117.440 115.368 2.072 RESID 81 (S): HA 4.455 4.455 4.042 0.413 RESID 81 (S): CA 59.571 59.571 61.359 -1.788 RESID 81 (S): CB 63.825 63.825 62.737 1.087 RESID 81 (S): H 8.505 8.505 8.597 -0.092 RESID 82 (E): N 122.380 122.380 120.959 1.421 RESID 82 (E): HA 4.185 4.185 4.072 0.113 RESID 82 (E): CA 58.800 58.800 58.810 -0.010 RESID 82 (E): CB 29.660 29.660 29.128 0.532 RESID 82 (E): H 8.508 8.508 7.954 0.554 RESID 83 (E): N 119.670 119.670 119.008 0.662 RESID 83 (E): HA 4.085 4.085 4.027 0.058 RESID 83 (E): CA 59.576 59.576 59.304 0.272 RESID 83 (E): CB 29.410 29.410 29.558 -0.148 RESID 83 (E): H 8.297 8.297 8.359 -0.062 RESID 84 (E): N 118.700 118.700 118.277 0.423 RESID 84 (E): HA 4.135 4.135 4.199 -0.064 RESID 84 (E): CA 59.523 59.523 59.130 0.393 RESID 84 (E): CB 29.607 29.607 29.167 0.440 RESID 84 (E): H 8.218 8.218 7.763 0.455 RESID 85 (I): N 121.500 121.500 120.927 0.573 RESID 85 (I): HA 3.981 3.981 3.814 0.167 RESID 85 (I): CA 64.941 64.941 65.006 -0.065 RESID 85 (I): CB 37.484 37.484 37.473 0.011 RESID 85 (I): H 7.980 7.980 7.152 0.828 RESID 86 (R): N 121.710 121.710 118.514 3.196 RESID 86 (R): HA 4.186 4.186 4.297 -0.111 RESID 86 (R): CA 60.202 60.202 59.602 0.600 RESID 86 (R): CB 30.026 30.026 30.121 -0.095 RESID 86 (R): H 8.471 8.471 7.576 0.895 RESID 87 (E): N 118.710 118.710 119.788 -1.078 RESID 87 (E): HA 4.179 4.179 4.208 -0.029 RESID 87 (E): CA 58.995 58.995 58.729 0.266 RESID 87 (E): CB 29.201 29.201 29.351 -0.150 RESID 87 (E): H 8.211 8.211 7.627 0.584 RESID 88 (A): N 121.910 121.910 121.562 0.348 RESID 88 (A): HA 4.180 4.180 4.235 -0.055 RESID 88 (A): CA 55.275 55.275 55.158 0.117 RESID 88 (A): CB 17.936 17.936 18.372 -0.436 RESID 88 (A): H 8.037 8.037 8.514 -0.477 RESID 89 (F): N 118.790 118.790 119.395 -0.605 RESID 89 (F): HA 3.188 3.188 3.752 -0.564 RESID 89 (F): CA 62.283 62.283 61.254 1.029 RESID 89 (F): CB 39.238 39.238 39.005 0.233 RESID 89 (F): H 8.623 8.623 7.911 0.712 RESID 90 (R): N 115.890 115.890 119.693 -3.803 RESID 90 (R): HA 3.906 3.906 4.136 -0.230 RESID 90 (R): CA 58.950 58.950 59.456 -0.506 RESID 90 (R): CB 30.414 30.414 30.126 0.288 RESID 90 (R): H 7.775 7.775 7.932 -0.157 RESID 91 (V): N 118.320 118.320 118.239 0.081 RESID 91 (V): HA 3.515 3.515 3.758 -0.243 RESID 91 (V): CA 65.726 65.726 64.974 0.752 RESID 91 (V): CB 31.579 31.579 31.619 -0.040 RESID 91 (V): H 7.538 7.538 7.331 0.207 RESID 92 (F): N 115.750 115.750 116.778 -1.028 RESID 92 (F): HA 4.247 4.247 4.122 0.125 RESID 92 (F): CA 60.241 60.241 60.901 -0.660 RESID 92 (F): CB 40.951 40.951 39.288 1.663 RESID 92 (F): H 7.381 7.381 8.012 -0.631 RESID 93 (D): N 116.590 116.590 118.025 -1.435 RESID 93 (D): HA 4.590 4.590 4.833 -0.243 RESID 93 (D): CA 52.466 52.466 52.400 0.066 RESID 93 (D): CB 38.478 38.478 39.486 -1.008 RESID 93 (D): H 7.900 7.900 7.769 0.131 RESID 94 (K): N 126.160 126.160 123.143 3.017 RESID 94 (K): HA 3.945 3.945 4.157 -0.212 RESID 94 (K): CA 59.072 59.072 57.641 1.431 RESID 94 (K): CB 32.589 32.589 32.508 0.081 RESID 94 (K): H 7.790 7.790 7.789 0.001 RESID 95 (D): N 114.060 114.060 120.035 -5.975 RESID 95 (D): HA 4.579 4.579 4.530 0.049 RESID 95 (D): CA 53.120 53.120 55.788 -2.668 RESID 95 (D): CB 40.043 40.043 40.812 -0.769 RESID 95 (D): H 8.237 8.237 9.155 -0.918 RESID 96 (G): N 109.410 109.410 106.967 2.443 RESID 96 (G): CA 47.263 47.263 45.849 1.413 RESID 96 (G): H 7.839 7.839 8.331 -0.492 RESID 97 (N): N 119.630 119.630 119.562 0.068 RESID 97 (N): HA 4.659 4.659 4.664 -0.005 RESID 97 (N): CA 52.681 52.681 52.664 0.016 RESID 97 (N): CB 38.311 38.311 38.063 0.248 RESID 97 (N): H 8.377 8.377 8.310 0.067 RESID 98 (G): N 112.970 112.970 107.269 5.701 RESID 98 (G): CA 45.183 45.183 45.440 -0.257 RESID 98 (G): H 10.687 10.687 8.273 2.414 RESID 99 (Y): N 116.080 116.080 117.996 -1.916 RESID 99 (Y): HA 5.065 5.065 5.116 -0.051 RESID 99 (Y): CA 56.198 56.198 56.743 -0.545 RESID 99 (Y): CB 43.110 43.110 41.784 1.326 RESID 99 (Y): H 7.671 7.671 7.971 -0.300 RESID 100 (I): N 127.320 127.320 124.131 3.189 RESID 100 (I): HA 4.780 4.780 4.598 0.182 RESID 100 (I): CA 60.731 60.731 60.433 0.298 RESID 100 (I): CB 39.050 39.050 39.446 -0.396 RESID 100 (I): H 10.163 10.163 8.768 1.395 RESID 101 (S): N 123.810 123.810 122.941 0.869 RESID 101 (S): HA 4.898 4.898 4.878 0.020 RESID 101 (S): CA 55.840 55.840 56.330 -0.490 RESID 101 (S): CB 66.799 66.799 66.376 0.423 RESID 101 (S): H 8.970 8.970 8.261 0.709 RESID 102 (A): N 123.130 123.130 124.418 -1.288 RESID 102 (A): HA 3.927 3.927 3.979 -0.052 RESID 102 (A): CA 56.023 56.023 55.164 0.859 RESID 102 (A): CB 18.139 18.139 18.073 0.066 RESID 102 (A): H 9.269 9.269 8.872 0.397 RESID 103 (A): N 118.460 118.460 120.673 -2.213 RESID 103 (A): HA 4.058 4.058 4.100 -0.042 RESID 103 (A): CA 55.250 55.250 54.790 0.460 RESID 103 (A): CB 18.492 18.492 18.116 0.376 RESID 103 (A): H 8.294 8.294 8.458 -0.164 RESID 104 (E): N 120.070 120.070 119.149 0.921 RESID 104 (E): HA 4.073 4.073 4.023 0.050 RESID 104 (E): CA 59.567 59.567 59.298 0.269 RESID 104 (E): CB 29.262 29.262 29.526 -0.264 RESID 104 (E): H 7.939 7.939 7.711 0.228 RESID 105 (L): N 120.990 120.990 120.018 0.972 RESID 105 (L): HA 4.133 4.133 4.101 0.032 RESID 105 (L): CA 58.618 58.618 58.490 0.128 RESID 105 (L): CB 42.210 42.210 42.001 0.209 RESID 105 (L): H 8.534 8.534 7.589 0.945 RESID 106 (R): N 117.580 117.580 118.871 -1.291 RESID 106 (R): HA 3.832 3.832 3.945 -0.113 RESID 106 (R): CA 60.041 60.041 59.450 0.591 RESID 106 (R): CB 30.648 30.648 30.074 0.574 RESID 106 (R): H 8.667 8.667 7.880 0.787 RESID 107 (H): N 118.880 118.880 119.068 -0.188 RESID 107 (H): HA 4.338 4.338 4.345 -0.007 RESID 107 (H): CA 59.771 59.771 58.818 0.953 RESID 107 (H): CB 30.491 30.491 29.719 0.772 RESID 107 (H): H 8.071 8.071 7.795 0.276 RESID 108 (V): N 119.170 119.170 119.007 0.163 RESID 108 (V): HA 3.556 3.556 3.347 0.209 RESID 108 (V): CA 66.580 66.580 66.341 0.239 RESID 108 (V): CB 31.920 31.920 31.652 0.268 RESID 108 (V): H 8.107 8.107 7.555 0.552 RESID 109 (M): N 116.290 116.290 117.590 -1.300 RESID 109 (M): HA 4.326 4.326 4.109 0.217 RESID 109 (M): CA 57.824 57.824 59.297 -1.473 RESID 109 (M): CB 31.052 31.052 32.565 -1.513 RESID 109 (M): H 8.280 8.280 7.993 0.287 RESID 110 (T): N 115.190 115.190 115.989 -0.799 RESID 110 (T): HA 4.166 4.166 4.257 -0.091 RESID 110 (T): CA 66.182 66.182 65.555 0.627 RESID 110 (T): CB 68.951 68.951 68.230 0.721 RESID 110 (T): H 8.244 8.244 7.896 0.348 RESID 111 (N): N 122.310 122.310 119.842 2.468 RESID 111 (N): HA 4.502 4.502 4.536 -0.034 RESID 111 (N): CA 55.931 55.931 55.461 0.470 RESID 111 (N): CB 38.585 38.585 38.044 0.541 RESID 111 (N): H 7.904 7.904 7.843 0.061 RESID 112 (L): N 118.850 118.850 118.226 0.624 RESID 112 (L): HA 4.354 4.354 4.509 -0.155 RESID 112 (L): CA 55.274 55.274 54.596 0.678 RESID 112 (L): CB 42.218 42.218 41.768 0.450 RESID 112 (L): H 7.873 7.873 7.317 0.556 RESID 113 (G): N 106.700 106.700 108.021 -1.321 RESID 113 (G): CA 45.596 45.596 45.123 0.473 RESID 113 (G): H 7.844 7.844 7.739 0.105 RESID 114 (E): N 120.140 120.140 121.382 -1.242 RESID 114 (E): HA 4.459 4.459 4.516 -0.057 RESID 114 (E): CA 55.046 55.046 55.319 -0.273 RESID 114 (E): CB 30.469 30.469 31.527 -1.058 RESID 114 (E): H 7.946 7.946 7.752 0.194 RESID 115 (K): N 124.130 124.130 125.965 -1.835 RESID 115 (K): HA 4.394 4.394 4.601 -0.207 RESID 115 (K): CA 55.794 55.794 56.101 -0.307 RESID 115 (K): CB 32.191 32.191 33.402 -1.211 RESID 115 (K): H 8.646 8.646 8.634 0.012 RESID 116 (L): N 124.840 124.840 126.584 -1.744 RESID 116 (L): HA 4.793 4.793 4.818 -0.025 RESID 116 (L): CA 54.127 54.127 53.033 1.094 RESID 116 (L): CB 44.934 44.934 43.984 0.950 RESID 116 (L): H 8.097 8.097 8.270 -0.173 RESID 117 (T): N 114.690 114.690 110.253 4.437 RESID 117 (T): HA 4.492 4.492 4.584 -0.092 RESID 117 (T): CA 60.751 60.751 60.686 0.065 RESID 117 (T): CB 71.303 71.303 70.947 0.356 RESID 117 (T): H 9.252 9.252 7.970 1.282 RESID 118 (D): N 121.130 121.130 122.872 -1.742 RESID 118 (D): HA 4.232 4.232 4.269 -0.037 RESID 118 (D): CA 58.080 58.080 57.080 1.000 RESID 118 (D): CB 39.870 39.870 40.085 -0.215 RESID 118 (D): H 8.936 8.936 8.962 -0.026 RESID 119 (E): N 119.110 119.110 119.720 -0.610 RESID 119 (E): HA 4.117 4.117 4.032 0.085 RESID 119 (E): CA 60.043 60.043 59.629 0.414 RESID 119 (E): CB 29.135 29.135 29.404 -0.268 RESID 119 (E): H 8.715 8.715 8.661 0.054 RESID 120 (E): N 120.680 120.680 119.474 1.206 RESID 120 (E): HA 4.062 4.062 4.129 -0.067 RESID 120 (E): CA 59.138 59.138 59.081 0.057 RESID 120 (E): CB 30.420 30.420 29.643 0.777 RESID 120 (E): H 7.809 7.809 7.544 0.265 RESID 121 (V): N 120.660 120.660 119.683 0.977 RESID 121 (V): HA 3.637 3.637 3.632 0.005 RESID 121 (V): CA 67.003 67.003 67.177 -0.174 RESID 121 (V): CB 31.463 31.463 31.938 -0.475 RESID 121 (V): H 8.079 8.079 7.975 0.104 RESID 122 (D): N 119.590 119.590 120.246 -0.656 RESID 122 (D): HA 4.349 4.349 4.311 0.038 RESID 122 (D): CA 57.718 57.718 57.870 -0.152 RESID 122 (D): CB 40.593 40.593 40.956 -0.363 RESID 122 (D): H 8.124 8.124 8.671 -0.547 RESID 123 (E): N 119.760 119.760 119.376 0.384 RESID 123 (E): HA 4.051 4.051 3.969 0.082 RESID 123 (E): CA 59.144 59.144 59.046 0.098 RESID 123 (E): CB 29.161 29.161 29.609 -0.448 RESID 123 (E): H 8.034 8.034 8.192 -0.158 RESID 124 (M): N 119.580 119.580 120.620 -1.040 RESID 124 (M): HA 4.024 4.024 4.115 -0.091 RESID 124 (M): CA 59.353 59.353 59.275 0.078 RESID 124 (M): CB 33.497 33.497 32.698 0.799 RESID 124 (M): H 7.871 7.871 7.477 0.394 RESID 125 (I): N 118.210 118.210 119.011 -0.801 RESID 125 (I): HA 3.524 3.524 3.696 -0.172 RESID 125 (I): CA 63.855 63.855 64.700 -0.845 RESID 125 (I): CB 36.457 36.457 37.276 -0.819 RESID 125 (I): H 7.953 7.953 7.548 0.405 RESID 126 (R): N 118.420 118.420 118.259 0.161 RESID 126 (R): HA 4.038 4.038 4.046 -0.008 RESID 126 (R): CA 59.809 59.809 59.319 0.490 RESID 126 (R): CB 30.311 30.311 30.142 0.170 RESID 126 (R): H 8.228 8.228 7.754 0.474 RESID 127 (E): N 115.830 115.830 120.687 -4.857 RESID 127 (E): HA 4.026 4.026 4.131 -0.105 RESID 127 (E): CA 58.489 58.489 58.517 -0.028 RESID 127 (E): CB 29.435 29.435 29.664 -0.229 RESID 127 (E): H 7.950 7.950 8.166 -0.216 RESID 128 (A): N 119.010 119.010 118.976 0.034 RESID 128 (A): HA 4.444 4.444 4.320 0.124 RESID 128 (A): CA 52.125 52.125 51.979 0.146 RESID 128 (A): CB 21.322 21.322 19.401 1.921 RESID 128 (A): H 7.386 7.386 7.564 -0.178 RESID 129 (D): N 117.790 117.790 119.917 -2.127 RESID 129 (D): HA 4.516 4.516 4.671 -0.155 RESID 129 (D): CA 54.190 54.190 53.942 0.248 RESID 129 (D): CB 40.587 40.587 39.554 1.033 RESID 129 (D): H 7.913 7.913 7.493 0.420 RESID 130 (I): N 127.770 127.770 122.913 4.857 RESID 130 (I): HA 3.938 3.938 3.992 -0.054 RESID 130 (I): CA 63.431 63.431 63.013 0.418 RESID 130 (I): CB 38.748 38.748 38.450 0.298 RESID 130 (I): H 8.332 8.332 8.054 0.278 RESID 131 (D): N 116.680 116.680 119.293 -2.613 RESID 131 (D): HA 4.493 4.493 4.513 -0.020 RESID 131 (D): CA 53.734 53.734 54.675 -0.941 RESID 131 (D): CB 40.062 40.062 41.307 -1.245 RESID 131 (D): H 8.371 8.371 8.543 -0.172 RESID 132 (G): N 108.680 108.680 108.669 0.011 RESID 132 (G): CA 47.587 47.587 45.362 2.225 RESID 132 (G): H 7.636 7.636 8.294 -0.658 RESID 133 (D): N 120.930 120.930 121.041 -0.111 RESID 133 (D): HA 4.530 4.530 4.522 0.008 RESID 133 (D): CA 53.845 53.845 53.477 0.368 RESID 133 (D): CB 40.322 40.322 40.952 -0.630 RESID 133 (D): H 8.378 8.378 8.629 -0.251 RESID 134 (G): N 112.990 112.990 108.887 4.103 RESID 134 (G): CA 45.855 45.855 45.442 0.413 RESID 134 (G): H 10.401 10.401 8.051 2.350 RESID 135 (Q): N 115.490 115.490 117.482 -1.992 RESID 135 (Q): HA 4.887 4.887 4.667 0.220 RESID 135 (Q): CA 53.289 53.289 54.140 -0.851 RESID 135 (Q): CB 32.515 32.515 32.602 -0.087 RESID 135 (Q): H 8.007 8.007 8.659 -0.652 RESID 136 (V): N 125.480 125.480 122.294 3.186 RESID 136 (V): HA 5.213 5.213 4.762 0.451 RESID 136 (V): CA 61.784 61.784 60.042 1.742 RESID 136 (V): CB 33.839 33.839 31.525 2.314 RESID 136 (V): H 9.167 9.167 8.044 1.123 RESID 137 (N): N 129.140 129.140 125.988 3.152 RESID 137 (N): HA 5.288 5.288 5.254 0.034 RESID 137 (N): CA 51.176 51.176 51.142 0.033 RESID 137 (N): CB 38.446 38.446 40.056 -1.610 RESID 137 (N): H 9.576 9.576 8.682 0.894 RESID 138 (Y): N 118.600 118.600 120.758 -2.158 RESID 138 (Y): HA 3.456 3.456 4.207 -0.751 RESID 138 (Y): CA 62.842 62.842 64.212 -1.370 RESID 138 (Y): CB 37.805 37.805 38.200 -0.396 RESID 138 (Y): H 8.464 8.464 8.997 -0.533 RESID 139 (E): N 118.470 118.470 118.698 -0.228 RESID 139 (E): HA 3.686 3.686 3.998 -0.312 RESID 139 (E): CA 60.456 60.456 60.274 0.182 RESID 139 (E): CB 29.008 29.008 28.858 0.150 RESID 139 (E): H 8.152 8.152 8.942 -0.790 RESID 140 (E): N 119.970 119.970 120.083 -0.113 RESID 140 (E): HA 4.025 4.025 4.078 -0.053 RESID 140 (E): CA 58.655 58.655 58.924 -0.269 RESID 140 (E): CB 29.868 29.868 29.528 0.340 RESID 140 (E): H 8.815 8.815 8.137 0.678 RESID 141 (F): N 124.860 124.860 121.529 3.331 RESID 141 (F): HA 4.000 4.000 4.164 -0.164 RESID 141 (F): CA 61.733 61.733 60.999 0.734 RESID 141 (F): CB 40.089 40.089 39.207 0.882 RESID 141 (F): H 8.927 8.927 8.836 0.091 RESID 142 (V): N 119.400 119.400 117.714 1.686 RESID 142 (V): HA 3.152 3.152 3.356 -0.204 RESID 142 (V): CA 67.139 67.139 66.436 0.703 RESID 142 (V): CB 31.622 31.622 31.258 0.364 RESID 142 (V): H 8.635 8.635 8.427 0.208 RESID 143 (Q): N 118.420 118.420 117.829 0.591 RESID 143 (Q): HA 3.902 3.902 4.188 -0.286 RESID 143 (Q): CA 58.894 58.894 57.409 1.485 RESID 143 (Q): CB 28.186 28.186 28.791 -0.605 RESID 143 (Q): H 7.516 7.516 7.627 -0.111 RESID 144 (M): N 119.410 119.410 121.116 -1.706 RESID 144 (M): HA 4.113 4.113 4.154 -0.041 RESID 144 (M): CA 58.360 58.360 58.351 0.009 RESID 144 (M): CB 33.188 33.188 32.517 0.671 RESID 144 (M): H 7.867 7.867 8.339 -0.472 RESID 145 (M): N 114.770 114.770 113.832 0.938 RESID 145 (M): HA 4.263 4.263 4.503 -0.240 RESID 145 (M): CA 55.607 55.607 56.108 -0.501 RESID 145 (M): CB 32.224 32.224 31.455 0.769 RESID 145 (M): H 7.796 7.796 7.643 0.153 RESID 146 (T): N 111.500 111.500 119.049 -7.549 RESID 146 (T): HA 4.325 4.325 4.166 0.159 RESID 146 (T): CA 62.420 62.420 63.204 -0.784 RESID 146 (T): CB 70.327 70.327 66.831 3.496 RESID 146 (T): H 7.591 7.591 7.603 -0.012 RESID 147 (A): N 127.110 127.110 123.535 3.575 RESID 147 (A): HA 4.319 4.319 4.603 -0.284 RESID 147 (A): CA 52.991 52.991 50.918 2.073 RESID 147 (A): CB 19.162 19.162 20.872 -1.710 RESID 147 (A): H 7.827 7.827 7.942 -0.115 N HA C CA CB H RESID 3 (Q): 1.190 0.288 ----- -1.365 1.002 0.434 RESID 4 (L): 3.089 0.391 ----- -0.731 0.800 0.480 RESID 5 (T): 1.302 -0.116 ----- 0.553 -0.144 0.906 RESID 6 (E): -2.536 0.064 ----- 0.305 -0.287 -0.012 RESID 7 (E): 1.126 0.070 ----- 0.763 0.300 0.084 RESID 8 (Q): 1.929 0.043 ----- 0.387 0.922 0.284 RESID 9 (I): -0.173 0.008 ----- 1.576 0.191 0.970 RESID 10 (A): -0.450 0.189 ----- 0.192 0.146 0.419 RESID 11 (E): 0.780 0.106 ----- 0.344 -0.187 0.279 RESID 12 (F): 2.918 0.247 ----- 1.893 -0.650 1.282 RESID 13 (K): 1.809 -0.021 ----- -0.198 -0.178 0.988 RESID 14 (E): 1.282 0.054 ----- 0.146 -0.161 0.174 RESID 15 (A): 0.861 0.123 ----- 0.403 -0.436 0.429 RESID 16 (F): -0.265 -0.640 ----- 1.549 0.448 0.461 RESID 17 (S): -0.819 0.133 ----- 0.383 0.120 0.062 RESID 18 (L): -0.491 -0.030 ----- 0.003 -0.506 0.081 RESID 19 (F): -0.205 0.073 ----- -0.637 2.611 -0.227 RESID 20 (D): -1.153 -0.097 ----- -0.262 -0.071 0.361 RESID 21 (K): 0.236 0.016 ----- -0.187 0.192 -0.150 RESID 22 (D): -3.663 0.154 ----- -2.941 -1.196 -0.840 RESID 23 (G): 1.784 ----- ----- 1.451 ----- -0.360 RESID 24 (D): -0.343 -0.039 ----- 0.874 0.226 0.470 RESID 25 (G): 3.851 ----- ----- -0.030 ----- 2.334 RESID 26 (T): 2.076 0.291 ----- 0.023 0.430 -0.442 RESID 27 (I): 2.990 0.450 ----- 0.287 0.472 1.437 RESID 28 (T): -1.660 -0.128 ----- -0.442 1.258 -1.037 RESID 29 (T): -2.931 -0.108 ----- 0.391 -0.190 0.237 RESID 30 (K): -1.935 0.162 ----- -0.309 0.783 -0.618 RESID 31 (E): 2.223 0.031 ----- 0.192 0.169 0.257 RESID 32 (L): 0.035 0.055 ----- 0.376 0.571 0.708 RESID 33 (G): -0.119 ----- ----- ----- ----- 0.545 RESID 34 (T): -0.950 0.049 ----- 0.064 0.064 0.249 RESID 35 (V): 0.070 -0.222 ----- 1.531 -0.489 0.178 RESID 36 (M): -0.121 -0.077 ----- 0.927 -0.650 -0.086 RESID 37 (R): -0.467 0.642 ----- -0.172 0.248 -0.113 RESID 38 (S): 3.929 0.253 ----- 1.199 -0.044 0.383 RESID 39 (L): -0.087 0.269 ----- -0.520 0.196 0.006 RESID 40 (G): 0.256 ----- ----- 0.561 ----- 0.513 RESID 41 (Q): -0.040 -0.086 ----- 0.509 -1.217 0.062 RESID 42 (N): -1.573 0.197 ----- -0.047 1.139 0.308 RESID 43 (P): ----- -0.061 ----- -0.350 -1.288 ----- RESID 44 (T): 0.231 -0.109 ----- 0.431 -0.414 0.605 RESID 45 (E): -0.862 -0.100 ----- 0.133 -0.037 -0.227 RESID 46 (A): -0.574 0.037 ----- -0.171 0.170 -0.107 RESID 47 (E): -1.165 -0.010 ----- -0.044 0.198 0.117 RESID 48 (L): 0.331 0.145 ----- -0.153 0.663 -0.006 RESID 49 (Q): -0.998 -0.119 ----- -0.435 0.108 -0.378 RESID 50 (D): -0.156 0.046 ----- 0.603 -0.102 -0.044 RESID 51 (M): 0.625 -0.121 ----- -0.225 0.868 -0.213 RESID 52 (I): 1.279 -0.285 ----- 0.427 -0.545 -0.112 RESID 53 (N): -1.295 -0.028 ----- -0.177 0.183 0.111 RESID 54 (E): -1.473 -0.094 ----- 0.485 0.669 -0.316 RESID 55 (V): -5.506 0.089 ----- 0.798 0.409 -0.323 RESID 56 (D): -0.017 -0.134 ----- 0.540 0.170 0.259 RESID 57 (A): 1.715 0.020 ----- 0.893 -0.106 0.307 RESID 58 (D): -2.455 0.072 ----- -0.541 -0.664 0.247 RESID 59 (G): 0.161 ----- ----- 1.258 ----- -0.919 RESID 60 (N): -0.793 -0.058 ----- 0.758 -0.975 -0.900 RESID 61 (G): 4.125 ----- ----- -0.349 ----- 1.613 RESID 62 (T): -0.720 -0.026 ----- -0.134 -0.496 -0.609 RESID 63 (I): 0.173 0.459 ----- -0.437 0.250 0.722 RESID 64 (D): 0.305 0.406 ----- -1.133 0.221 0.684 RESID 65 (F): -5.227 0.296 ----- 0.304 -0.587 0.426 RESID 66 (P): ----- 0.308 ----- 0.807 -0.179 ----- RESID 67 (E): -0.890 0.150 ----- -0.362 0.403 0.518 RESID 68 (F): 2.637 -0.217 ----- 0.699 1.339 0.728 RESID 69 (L): -0.269 -0.022 ----- 0.190 0.045 0.584 RESID 70 (T): 0.079 0.084 ----- -0.374 0.041 0.020 RESID 71 (M): -0.085 -0.044 ----- -0.215 0.139 0.234 RESID 72 (M): 1.042 0.021 ----- -1.348 -0.251 0.576 RESID 73 (A): 0.575 -0.003 ----- 0.251 0.005 0.543 RESID 74 (R): -1.598 0.200 ----- -0.809 0.477 -0.621 RESID 75 (K): 0.655 0.291 ----- -2.285 0.420 0.303 RESID 76 (M): -0.219 0.177 ----- -1.461 0.800 0.313 RESID 77 (K): 4.712 0.098 ----- 0.770 0.902 0.348 RESID 78 (D): 3.606 0.328 ----- -0.409 1.627 0.448 RESID 79 (T): 1.885 -0.022 ----- -1.357 0.525 0.413 RESID 80 (D): 1.406 -0.049 ----- -1.489 0.662 -0.238 RESID 81 (S): 2.072 0.413 ----- -1.788 1.087 -0.092 RESID 82 (E): 1.421 0.113 ----- -0.010 0.532 0.554 RESID 83 (E): 0.662 0.058 ----- 0.272 -0.148 -0.062 RESID 84 (E): 0.423 -0.064 ----- 0.393 0.440 0.455 RESID 85 (I): 0.573 0.167 ----- -0.065 0.011 0.828 RESID 86 (R): 3.196 -0.111 ----- 0.600 -0.095 0.895 RESID 87 (E): -1.078 -0.029 ----- 0.266 -0.150 0.584 RESID 88 (A): 0.348 -0.055 ----- 0.117 -0.436 -0.477 RESID 89 (F): -0.605 -0.564 ----- 1.029 0.233 0.712 RESID 90 (R): -3.803 -0.230 ----- -0.506 0.288 -0.157 RESID 91 (V): 0.081 -0.243 ----- 0.752 -0.040 0.207 RESID 92 (F): -1.028 0.125 ----- -0.660 1.663 -0.631 RESID 93 (D): -1.435 -0.243 ----- 0.066 -1.008 0.131 RESID 94 (K): 3.017 -0.212 ----- 1.431 0.081 0.001 RESID 95 (D): -5.975 0.049 ----- -2.668 -0.769 -0.918 RESID 96 (G): 2.443 ----- ----- 1.413 ----- -0.492 RESID 97 (N): 0.068 -0.005 ----- 0.016 0.248 0.067 RESID 98 (G): 5.701 ----- ----- -0.257 ----- 2.414 RESID 99 (Y): -1.916 -0.051 ----- -0.545 1.326 -0.300 RESID 100 (I): 3.189 0.182 ----- 0.298 -0.396 1.395 RESID 101 (S): 0.869 0.020 ----- -0.490 0.423 0.709 RESID 102 (A): -1.288 -0.052 ----- 0.859 0.066 0.397 RESID 103 (A): -2.213 -0.042 ----- 0.460 0.376 -0.164 RESID 104 (E): 0.921 0.050 ----- 0.269 -0.264 0.228 RESID 105 (L): 0.972 0.032 ----- 0.128 0.209 0.945 RESID 106 (R): -1.291 -0.113 ----- 0.591 0.574 0.787 RESID 107 (H): -0.188 -0.007 ----- 0.953 0.772 0.276 RESID 108 (V): 0.163 0.209 ----- 0.239 0.268 0.552 RESID 109 (M): -1.300 0.217 ----- -1.473 -1.513 0.287 RESID 110 (T): -0.799 -0.091 ----- 0.627 0.721 0.348 RESID 111 (N): 2.468 -0.034 ----- 0.470 0.541 0.061 RESID 112 (L): 0.624 -0.155 ----- 0.678 0.450 0.556 RESID 113 (G): -1.321 ----- ----- 0.473 ----- 0.105 RESID 114 (E): -1.242 -0.057 ----- -0.273 -1.058 0.194 RESID 115 (K): -1.835 -0.207 ----- -0.307 -1.211 0.012 RESID 116 (L): -1.744 -0.025 ----- 1.094 0.950 -0.173 RESID 117 (T): 4.437 -0.092 ----- 0.065 0.356 1.282 RESID 118 (D): -1.742 -0.037 ----- 1.000 -0.215 -0.026 RESID 119 (E): -0.610 0.085 ----- 0.414 -0.268 0.054 RESID 120 (E): 1.206 -0.067 ----- 0.057 0.777 0.265 RESID 121 (V): 0.977 0.005 ----- -0.174 -0.475 0.104 RESID 122 (D): -0.656 0.038 ----- -0.152 -0.363 -0.547 RESID 123 (E): 0.384 0.082 ----- 0.098 -0.448 -0.158 RESID 124 (M): -1.040 -0.091 ----- 0.078 0.799 0.394 RESID 125 (I): -0.801 -0.172 ----- -0.845 -0.819 0.405 RESID 126 (R): 0.161 -0.008 ----- 0.490 0.170 0.474 RESID 127 (E): -4.857 -0.105 ----- -0.028 -0.229 -0.216 RESID 128 (A): 0.034 0.124 ----- 0.146 1.921 -0.178 RESID 129 (D): -2.127 -0.155 ----- 0.248 1.033 0.420 RESID 130 (I): 4.857 -0.054 ----- 0.418 0.298 0.278 RESID 131 (D): -2.613 -0.020 ----- -0.941 -1.245 -0.172 RESID 132 (G): 0.011 ----- ----- 2.225 ----- -0.658 RESID 133 (D): -0.111 0.008 ----- 0.368 -0.630 -0.251 RESID 134 (G): 4.103 ----- ----- 0.413 ----- 2.350 RESID 135 (Q): -1.992 0.220 ----- -0.851 -0.087 -0.652 RESID 136 (V): 3.186 0.451 ----- 1.742 2.314 1.123 RESID 137 (N): 3.152 0.034 ----- 0.033 -1.610 0.894 RESID 138 (Y): -2.158 -0.751 ----- -1.370 -0.396 -0.533 RESID 139 (E): -0.228 -0.312 ----- 0.182 0.150 -0.790 RESID 140 (E): -0.113 -0.053 ----- -0.269 0.340 0.678 RESID 141 (F): 3.331 -0.164 ----- 0.734 0.882 0.091 RESID 142 (V): 1.686 -0.204 ----- 0.703 0.364 0.208 RESID 143 (Q): 0.591 -0.286 ----- 1.485 -0.605 -0.111 RESID 144 (M): -1.706 -0.041 ----- 0.009 0.671 -0.472 RESID 145 (M): 0.938 -0.240 ----- -0.501 0.769 0.153 RESID 146 (T): -7.549 0.159 ----- -0.784 3.496 -0.012 RESID 147 (A): 3.575 -0.284 ----- 2.073 -1.710 -0.115 DATA CS_STAT_INFO N RMS: 2.142 ppm Count: 143 Average Difference: -0.136 +/- 2.145 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 157 Average Difference: -0.045 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.842 ppm Count: 145 Average Difference: -0.113 +/- 0.837 ppm DATA CS_STAT_INFO CB RMS: 0.791 ppm Count: 135 Average Difference: -0.159 +/- 0.778 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 143 Average Difference: -0.218 +/- 0.590 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.654 4.654 4.704 -0.050 RESID 2 (D): CA 54.799 54.799 55.166 -0.367 RESID 2 (D): CB 41.496 41.496 40.996 0.500 RESID 3 (Q): N 119.900 119.900 117.391 2.509 RESID 3 (Q): HA 4.399 4.399 4.323 0.076 RESID 3 (Q): CA 55.646 55.646 54.958 0.688 RESID 3 (Q): CB 29.996 29.996 30.213 -0.217 RESID 3 (Q): H 8.385 8.385 7.689 0.696 RESID 4 (L): N 123.270 123.270 122.595 0.675 RESID 4 (L): HA 4.681 4.681 4.566 0.115 RESID 4 (L): CA 54.516 54.516 54.802 -0.286 RESID 4 (L): CB 43.666 43.666 42.660 1.006 RESID 4 (L): H 8.351 8.351 8.441 -0.090 RESID 5 (T): N 113.150 113.150 112.374 0.776 RESID 5 (T): HA 4.479 4.479 4.526 -0.047 RESID 5 (T): CA 60.553 60.553 60.374 0.179 RESID 5 (T): CB 71.232 71.232 71.606 -0.373 RESID 5 (T): H 8.764 8.764 7.973 0.791 RESID 6 (E): N 120.490 120.490 122.776 -2.286 RESID 6 (E): HA 3.994 3.994 3.960 0.034 RESID 6 (E): CA 60.091 60.091 59.315 0.776 RESID 6 (E): CB 29.307 29.307 29.332 -0.026 RESID 6 (E): H 9.066 9.066 8.985 0.081 RESID 7 (E): N 119.640 119.640 117.991 1.649 RESID 7 (E): HA 4.081 4.081 3.976 0.105 RESID 7 (E): CA 60.055 60.055 58.907 1.148 RESID 7 (E): CB 29.194 29.194 29.098 0.096 RESID 7 (E): H 8.769 8.769 8.589 0.180 RESID 8 (Q): N 120.420 120.420 117.773 2.647 RESID 8 (Q): HA 3.857 3.857 3.867 -0.010 RESID 8 (Q): CA 58.691 58.691 58.349 0.342 RESID 8 (Q): CB 29.295 29.295 28.305 0.990 RESID 8 (Q): H 7.779 7.779 7.494 0.285 RESID 9 (I): N 119.530 119.530 118.788 0.742 RESID 9 (I): HA 3.699 3.699 3.599 0.100 RESID 9 (I): CA 66.284 66.284 64.353 1.931 RESID 9 (I): CB 37.882 37.882 37.307 0.575 RESID 9 (I): H 8.391 8.391 7.399 0.992 RESID 10 (A): N 121.270 121.270 121.017 0.253 RESID 10 (A): HA 4.140 4.140 4.005 0.135 RESID 10 (A): CA 55.569 55.569 55.249 0.320 RESID 10 (A): CB 17.977 17.977 17.786 0.191 RESID 10 (A): H 8.040 8.040 7.545 0.495 RESID 11 (E): N 119.830 119.830 118.317 1.513 RESID 11 (E): HA 4.159 4.159 3.982 0.177 RESID 11 (E): CA 59.438 59.438 59.200 0.238 RESID 11 (E): CB 29.098 29.098 29.346 -0.248 RESID 11 (E): H 7.841 7.841 7.536 0.305 RESID 12 (F): N 120.250 120.250 116.815 3.435 RESID 12 (F): HA 5.033 5.033 4.759 0.274 RESID 12 (F): CA 59.113 59.113 57.021 2.092 RESID 12 (F): CB 37.727 37.727 38.376 -0.649 RESID 12 (F): H 8.641 8.641 7.130 1.511 RESID 13 (K): N 123.680 123.680 122.340 1.340 RESID 13 (K): HA 4.038 4.038 4.338 -0.300 RESID 13 (K): CA 60.228 60.228 60.773 -0.545 RESID 13 (K): CB 32.020 32.020 32.238 -0.218 RESID 13 (K): H 9.273 9.273 8.274 0.999 RESID 14 (E): N 120.480 120.480 118.933 1.547 RESID 14 (E): HA 4.150 4.150 4.132 0.018 RESID 14 (E): CA 59.283 59.283 59.536 -0.253 RESID 14 (E): CB 29.163 29.163 29.649 -0.486 RESID 14 (E): H 7.873 7.873 7.798 0.075 RESID 15 (A): N 122.590 122.590 121.578 1.012 RESID 15 (A): HA 4.285 4.285 4.249 0.036 RESID 15 (A): CA 55.370 55.370 54.766 0.604 RESID 15 (A): CB 18.190 18.190 18.589 -0.399 RESID 15 (A): H 8.045 8.045 7.760 0.285 RESID 16 (F): N 119.110 119.110 119.836 -0.726 RESID 16 (F): HA 3.314 3.314 3.927 -0.613 RESID 16 (F): CA 62.091 62.091 60.980 1.111 RESID 16 (F): CB 39.813 39.813 39.169 0.644 RESID 16 (F): H 8.804 8.804 8.884 -0.080 RESID 17 (S): N 113.200 113.200 114.193 -0.993 RESID 17 (S): HA 4.139 4.139 4.044 0.095 RESID 17 (S): CA 61.542 61.542 61.634 -0.092 RESID 17 (S): CB 63.424 63.424 62.989 0.435 RESID 17 (S): H 8.083 8.083 8.093 -0.010 RESID 18 (L): N 120.840 120.840 119.769 1.071 RESID 18 (L): HA 3.981 3.981 3.935 0.046 RESID 18 (L): CA 57.258 57.258 57.486 -0.228 RESID 18 (L): CB 41.565 41.565 41.955 -0.390 RESID 18 (L): H 7.436 7.436 7.540 -0.104 RESID 19 (F): N 114.020 114.020 114.807 -0.787 RESID 19 (F): HA 4.237 4.237 4.101 0.136 RESID 19 (F): CA 59.258 59.258 59.916 -0.658 RESID 19 (F): CB 41.732 41.732 38.886 2.846 RESID 19 (F): H 7.180 7.180 7.379 -0.199 RESID 20 (D): N 117.440 117.440 117.914 -0.474 RESID 20 (D): HA 4.579 4.579 4.708 -0.129 RESID 20 (D): CA 52.295 52.295 52.424 -0.129 RESID 20 (D): CB 39.167 39.167 39.279 -0.112 RESID 20 (D): H 7.844 7.844 7.336 0.508 RESID 21 (K): N 124.410 124.410 124.848 -0.438 RESID 21 (K): HA 3.990 3.990 3.928 0.062 RESID 21 (K): CA 58.379 58.379 58.864 -0.485 RESID 21 (K): CB 32.623 32.623 32.472 0.151 RESID 21 (K): H 7.728 7.728 7.884 -0.156 RESID 22 (D): N 114.060 114.060 117.372 -3.312 RESID 22 (D): HA 4.625 4.625 4.469 0.156 RESID 22 (D): CA 52.921 52.921 55.640 -2.719 RESID 22 (D): CB 39.728 39.728 40.808 -1.080 RESID 22 (D): H 8.095 8.095 8.832 -0.737 RESID 23 (G): N 109.390 109.390 107.931 1.459 RESID 23 (G): CA 47.250 47.250 45.786 1.464 RESID 23 (G): H 7.717 7.717 7.981 -0.264 RESID 24 (D): N 120.860 120.860 120.474 0.386 RESID 24 (D): HA 4.564 4.564 4.614 -0.050 RESID 24 (D): CA 53.918 53.918 52.875 1.043 RESID 24 (D): CB 40.569 40.569 40.411 0.158 RESID 24 (D): H 8.472 8.472 7.903 0.569 RESID 25 (G): N 113.090 113.090 109.067 4.023 RESID 25 (G): CA 45.542 45.542 45.639 -0.097 RESID 25 (G): H 10.619 10.619 8.206 2.413 RESID 26 (T): N 112.600 112.600 110.654 1.946 RESID 26 (T): HA 5.391 5.391 5.069 0.322 RESID 26 (T): CA 59.883 59.883 59.902 -0.019 RESID 26 (T): CB 72.786 72.786 72.199 0.587 RESID 26 (T): H 8.211 8.211 8.653 -0.442 RESID 27 (I): N 126.830 126.830 124.438 2.392 RESID 27 (I): HA 4.895 4.895 4.759 0.136 RESID 27 (I): CA 60.856 60.856 60.216 0.640 RESID 27 (I): CB 39.926 39.926 39.649 0.277 RESID 27 (I): H 9.876 9.876 8.275 1.601 RESID 28 (T): N 116.500 116.500 117.718 -1.218 RESID 28 (T): HA 4.811 4.811 4.964 -0.153 RESID 28 (T): CA 59.216 59.216 59.652 -0.436 RESID 28 (T): CB 72.541 72.541 71.274 1.267 RESID 28 (T): H 8.439 8.439 9.014 -0.575 RESID 29 (T): N 112.850 112.850 114.915 -2.065 RESID 29 (T): HA 3.807 3.807 3.863 -0.056 RESID 29 (T): CA 66.516 66.516 66.559 -0.043 RESID 29 (T): CB 68.018 68.018 68.485 -0.467 RESID 29 (T): H 9.238 9.238 8.998 0.240 RESID 30 (K): N 121.130 121.130 122.658 -1.528 RESID 30 (K): HA 4.170 4.170 3.974 0.196 RESID 30 (K): CA 59.377 59.377 59.423 -0.046 RESID 30 (K): CB 32.823 32.823 32.145 0.678 RESID 30 (K): H 7.688 7.688 8.235 -0.547 RESID 31 (E): N 121.920 121.920 119.559 2.361 RESID 31 (E): HA 4.062 4.062 4.015 0.047 RESID 31 (E): CA 59.579 59.579 59.337 0.242 RESID 31 (E): CB 29.837 29.837 29.648 0.189 RESID 31 (E): H 7.783 7.783 7.519 0.264 RESID 32 (L): N 120.570 120.570 120.643 -0.073 RESID 32 (L): HA 4.145 4.145 4.064 0.081 RESID 32 (L): CA 58.321 58.321 57.989 0.332 RESID 32 (L): CB 42.697 42.697 42.101 0.596 RESID 32 (L): H 8.705 8.705 8.026 0.679 RESID 33 (G): N 105.720 105.720 105.780 -0.060 RESID 33 (G): H 8.753 8.753 8.224 0.529 RESID 34 (T): N 118.370 118.370 118.837 -0.467 RESID 34 (T): HA 3.961 3.961 3.981 -0.020 RESID 34 (T): CA 67.097 67.097 66.601 0.496 RESID 34 (T): CB 68.869 68.869 68.391 0.478 RESID 34 (T): H 8.071 8.071 7.819 0.252 RESID 35 (V): N 122.170 122.170 121.530 0.640 RESID 35 (V): HA 3.609 3.609 3.757 -0.148 RESID 35 (V): CA 66.538 66.538 65.219 1.319 RESID 35 (V): CB 31.589 31.589 31.612 -0.023 RESID 35 (V): H 7.738 7.738 7.567 0.171 RESID 36 (M): N 118.620 118.620 118.745 -0.125 RESID 36 (M): HA 4.043 4.043 4.139 -0.096 RESID 36 (M): CA 59.594 59.594 58.593 1.001 RESID 36 (M): CB 31.850 31.850 32.553 -0.703 RESID 36 (M): H 8.559 8.559 8.674 -0.115 RESID 37 (R): N 118.920 118.920 118.998 -0.078 RESID 37 (R): HA 4.798 4.798 4.159 0.639 RESID 37 (R): CA 59.518 59.518 59.307 0.211 RESID 37 (R): CB 30.189 30.189 29.943 0.246 RESID 37 (R): H 8.638 8.638 8.679 -0.041 RESID 38 (S): N 119.000 119.000 115.180 3.820 RESID 38 (S): HA 4.420 4.420 4.222 0.198 RESID 38 (S): CA 61.682 61.682 60.750 0.932 RESID 38 (S): CB 62.890 62.890 62.892 -0.002 RESID 38 (S): H 7.994 7.994 7.565 0.429 RESID 39 (L): N 120.790 120.790 121.575 -0.785 RESID 39 (L): HA 4.498 4.498 4.278 0.220 RESID 39 (L): CA 54.405 54.405 54.912 -0.507 RESID 39 (L): CB 41.979 41.979 41.824 0.155 RESID 39 (L): H 7.426 7.426 7.394 0.032 RESID 40 (G): N 106.830 106.830 105.598 1.232 RESID 40 (G): CA 45.713 45.713 45.001 0.712 RESID 40 (G): H 7.896 7.896 7.380 0.516 RESID 41 (Q): N 118.330 118.330 119.309 -0.979 RESID 41 (Q): HA 4.503 4.503 4.501 0.002 RESID 41 (Q): CA 54.585 54.585 54.625 -0.040 RESID 41 (Q): CB 30.591 30.591 31.472 -0.881 RESID 41 (Q): H 7.865 7.865 7.639 0.226 RESID 42 (N): N 116.490 116.490 118.277 -1.787 RESID 42 (N): HA 5.214 5.214 5.020 0.194 RESID 42 (N): CA 51.351 51.351 51.261 0.090 RESID 42 (N): CB 39.402 39.402 37.923 1.479 RESID 42 (N): H 8.771 8.771 8.583 0.188 RESID 43 (P): HA 4.779 4.779 5.000 -0.221 RESID 43 (P): CA 62.475 62.475 62.773 -0.298 RESID 43 (P): CB 32.084 32.084 33.496 -1.412 RESID 44 (T): N 113.050 113.050 113.182 -0.132 RESID 44 (T): HA 4.487 4.487 4.634 -0.147 RESID 44 (T): CA 60.565 60.565 60.206 0.359 RESID 44 (T): CB 71.260 71.260 71.337 -0.077 RESID 44 (T): H 8.808 8.808 8.145 0.663 RESID 45 (E): N 120.700 120.700 121.605 -0.905 RESID 45 (E): HA 4.001 4.001 4.092 -0.091 RESID 45 (E): CA 60.082 60.082 60.302 -0.220 RESID 45 (E): CB 29.129 29.129 28.859 0.270 RESID 45 (E): H 8.842 8.842 8.969 -0.127 RESID 46 (A): N 120.880 120.880 121.340 -0.460 RESID 46 (A): HA 4.125 4.125 4.154 -0.029 RESID 46 (A): CA 55.125 55.125 54.882 0.243 RESID 46 (A): CB 18.342 18.342 18.071 0.271 RESID 46 (A): H 8.305 8.305 8.324 -0.019 RESID 47 (E): N 118.780 118.780 119.583 -0.803 RESID 47 (E): HA 4.040 4.040 4.062 -0.022 RESID 47 (E): CA 59.144 59.144 59.144 -0.000 RESID 47 (E): CB 29.886 29.886 29.651 0.235 RESID 47 (E): H 7.736 7.736 7.515 0.221 RESID 48 (L): N 120.120 120.120 119.544 0.576 RESID 48 (L): HA 4.079 4.079 3.940 0.139 RESID 48 (L): CA 57.955 57.955 57.847 0.108 RESID 48 (L): CB 42.516 42.516 41.853 0.663 RESID 48 (L): H 8.169 8.169 7.964 0.205 RESID 49 (Q): N 118.390 118.390 119.200 -0.810 RESID 49 (Q): HA 3.849 3.849 3.928 -0.079 RESID 49 (Q): CA 58.676 58.676 59.076 -0.400 RESID 49 (Q): CB 28.341 28.341 28.153 0.188 RESID 49 (Q): H 8.235 8.235 8.356 -0.121 RESID 50 (D): N 120.090 120.090 120.242 -0.152 RESID 50 (D): HA 4.439 4.439 4.374 0.065 RESID 50 (D): CA 57.643 57.643 56.923 0.720 RESID 50 (D): CB 40.366 40.366 40.694 -0.328 RESID 50 (D): H 8.164 8.164 7.814 0.350 RESID 51 (M): N 119.330 119.330 118.912 0.418 RESID 51 (M): HA 4.021 4.021 4.069 -0.048 RESID 51 (M): CA 59.332 59.332 59.535 -0.203 RESID 51 (M): CB 33.713 33.713 33.082 0.631 RESID 51 (M): H 7.909 7.909 7.522 0.387 RESID 52 (I): N 118.080 118.080 116.845 1.235 RESID 52 (I): HA 3.581 3.581 3.683 -0.102 RESID 52 (I): CA 64.476 64.476 64.503 -0.027 RESID 52 (I): CB 37.177 37.177 37.432 -0.255 RESID 52 (I): H 7.767 7.767 7.782 -0.015 RESID 53 (N): N 117.980 117.980 119.157 -1.177 RESID 53 (N): HA 4.417 4.417 4.457 -0.040 RESID 53 (N): CA 55.988 55.988 56.115 -0.127 RESID 53 (N): CB 38.211 38.211 38.106 0.105 RESID 53 (N): H 8.669 8.669 8.539 0.130 RESID 54 (E): N 116.350 116.350 118.429 -2.079 RESID 54 (E): HA 4.066 4.066 4.136 -0.070 RESID 54 (E): CA 58.930 58.930 58.794 0.136 RESID 54 (E): CB 30.404 30.404 29.961 0.443 RESID 54 (E): H 7.566 7.566 7.864 -0.298 RESID 55 (V): N 110.520 110.520 116.112 -5.592 RESID 55 (V): HA 4.366 4.366 4.240 0.126 RESID 55 (V): CA 61.089 61.089 60.733 0.356 RESID 55 (V): CB 33.088 33.088 33.298 -0.210 RESID 55 (V): H 7.242 7.242 7.352 -0.110 RESID 56 (D): N 121.390 121.390 120.980 0.410 RESID 56 (D): HA 4.582 4.582 4.705 -0.123 RESID 56 (D): CA 53.916 53.916 53.177 0.739 RESID 56 (D): CB 40.588 40.588 40.360 0.228 RESID 56 (D): H 7.749 7.749 7.527 0.222 RESID 57 (A): N 131.640 131.640 129.949 1.691 RESID 57 (A): HA 4.247 4.247 4.241 0.006 RESID 57 (A): CA 54.341 54.341 53.455 0.887 RESID 57 (A): CB 19.800 19.800 20.002 -0.202 RESID 57 (A): H 8.323 8.323 8.250 0.073 RESID 58 (D): N 114.000 114.000 116.446 -2.446 RESID 58 (D): HA 4.682 4.682 4.635 0.047 RESID 58 (D): CA 52.705 52.705 53.200 -0.495 RESID 58 (D): CB 39.931 39.931 40.690 -0.759 RESID 58 (D): H 8.240 8.240 7.990 0.250 RESID 59 (G): N 108.660 108.660 108.672 -0.012 RESID 59 (G): CA 47.306 47.306 46.044 1.262 RESID 59 (G): H 7.635 7.635 8.690 -1.055 RESID 60 (N): N 118.730 118.730 119.422 -0.692 RESID 60 (N): HA 4.658 4.658 4.723 -0.065 RESID 60 (N): CA 52.805 52.805 52.022 0.783 RESID 60 (N): CB 37.716 37.716 38.642 -0.926 RESID 60 (N): H 8.184 8.184 9.040 -0.856 RESID 61 (G): N 113.430 113.430 109.140 4.290 RESID 61 (G): CA 45.753 45.753 46.118 -0.365 RESID 61 (G): H 10.605 10.605 8.635 1.970 RESID 62 (T): N 108.750 108.750 109.473 -0.723 RESID 62 (T): HA 4.874 4.874 4.917 -0.043 RESID 62 (T): CA 59.541 59.541 59.639 -0.097 RESID 62 (T): CB 72.168 72.168 72.648 -0.480 RESID 62 (T): H 7.699 7.699 8.314 -0.615 RESID 63 (I): N 123.510 123.510 123.210 0.300 RESID 63 (I): HA 5.160 5.160 4.738 0.422 RESID 63 (I): CA 59.959 59.959 60.444 -0.485 RESID 63 (I): CB 39.836 39.836 39.718 0.118 RESID 63 (I): H 8.823 8.823 8.066 0.757 RESID 64 (D): N 128.370 128.370 127.553 0.817 RESID 64 (D): HA 5.463 5.463 5.146 0.317 RESID 64 (D): CA 52.257 52.257 52.657 -0.400 RESID 64 (D): CB 42.416 42.416 42.562 -0.146 RESID 64 (D): H 8.946 8.946 8.117 0.829 RESID 65 (F): N 118.870 118.870 122.373 -3.503 RESID 65 (F): HA 4.028 4.028 4.072 -0.044 RESID 65 (F): CA 63.404 63.404 63.492 -0.088 RESID 65 (F): CB 36.123 36.123 36.471 -0.348 RESID 65 (F): H 9.000 9.000 9.225 -0.225 RESID 66 (P): HA 3.918 3.918 4.228 -0.310 RESID 66 (P): CA 66.799 66.799 66.431 0.368 RESID 66 (P): CB 30.789 30.789 31.305 -0.516 RESID 67 (E): N 117.930 117.930 119.070 -1.140 RESID 67 (E): HA 4.088 4.088 4.056 0.032 RESID 67 (E): CA 58.965 58.965 59.544 -0.579 RESID 67 (E): CB 29.677 29.677 29.305 0.372 RESID 67 (E): H 8.185 8.185 7.721 0.464 RESID 68 (F): N 123.830 123.830 121.622 2.208 RESID 68 (F): HA 3.957 3.957 4.266 -0.309 RESID 68 (F): CA 61.439 61.439 60.858 0.581 RESID 68 (F): CB 40.429 40.429 39.292 1.137 RESID 68 (F): H 8.794 8.794 8.565 0.229 RESID 69 (L): N 119.410 119.410 119.612 -0.202 RESID 69 (L): HA 3.394 3.394 3.695 -0.301 RESID 69 (L): CA 58.042 58.042 58.192 -0.150 RESID 69 (L): CB 41.246 41.246 41.563 -0.317 RESID 69 (L): H 8.662 8.662 9.022 -0.360 RESID 70 (T): N 115.700 115.700 115.605 0.095 RESID 70 (T): HA 3.783 3.783 3.869 -0.086 RESID 70 (T): CA 66.623 66.623 67.255 -0.632 RESID 70 (T): CB 68.592 68.592 68.526 0.066 RESID 70 (T): H 7.744 7.744 8.008 -0.264 RESID 71 (M): N 121.350 121.350 121.696 -0.346 RESID 71 (M): HA 3.889 3.889 3.852 0.037 RESID 71 (M): CA 58.859 58.859 59.430 -0.571 RESID 71 (M): CB 32.676 32.676 32.547 0.129 RESID 71 (M): H 7.622 7.622 7.458 0.164 RESID 72 (M): N 117.390 117.390 116.198 1.192 RESID 72 (M): HA 3.973 3.973 3.974 -0.001 RESID 72 (M): CA 56.030 56.030 57.224 -1.194 RESID 72 (M): CB 30.934 30.934 31.196 -0.262 RESID 72 (M): H 8.066 8.066 7.666 0.400 RESID 73 (A): N 121.670 121.670 121.236 0.434 RESID 73 (A): HA 4.103 4.103 4.127 -0.024 RESID 73 (A): CA 54.517 54.517 54.223 0.294 RESID 73 (A): CB 18.381 18.381 18.276 0.104 RESID 73 (A): H 8.276 8.276 7.878 0.398 RESID 74 (R): N 117.220 117.220 118.826 -1.606 RESID 74 (R): HA 4.113 4.113 3.936 0.177 RESID 74 (R): CA 58.327 58.327 59.063 -0.736 RESID 74 (R): CB 30.378 30.378 29.835 0.543 RESID 74 (R): H 7.539 7.539 7.995 -0.456 RESID 75 (K): N 119.120 119.120 119.781 -0.661 RESID 75 (K): HA 4.261 4.261 4.014 0.247 RESID 75 (K): CA 56.990 56.990 58.980 -1.990 RESID 75 (K): CB 32.412 32.412 31.987 0.425 RESID 75 (K): H 7.833 7.833 7.306 0.527 RESID 76 (M): N 118.860 118.860 116.912 1.948 RESID 76 (M): HA 4.370 4.370 4.215 0.155 RESID 76 (M): CA 56.700 56.700 57.959 -1.259 RESID 76 (M): CB 32.981 32.981 32.574 0.407 RESID 76 (M): H 8.000 8.000 7.677 0.323 RESID 77 (K): N 120.200 120.200 116.597 3.603 RESID 77 (K): HA 4.352 4.352 4.230 0.122 RESID 77 (K): CA 56.709 56.709 56.210 0.499 RESID 77 (K): CB 33.138 33.138 32.572 0.566 RESID 77 (K): H 7.866 7.866 7.682 0.184 RESID 78 (D): N 121.430 121.430 117.131 4.299 RESID 78 (D): HA 4.691 4.691 4.398 0.293 RESID 78 (D): CA 54.771 54.771 55.131 -0.360 RESID 78 (D): CB 41.222 41.222 40.081 1.141 RESID 78 (D): H 8.250 8.250 8.034 0.216 RESID 79 (T): N 114.390 114.390 113.602 0.788 RESID 79 (T): HA 4.337 4.337 4.325 0.012 RESID 79 (T): CA 62.349 62.349 63.151 -0.802 RESID 79 (T): CB 69.875 69.875 68.942 0.933 RESID 79 (T): H 8.093 8.093 8.078 0.015 RESID 80 (D): N 123.460 123.460 122.042 1.418 RESID 80 (D): HA 4.721 4.721 4.661 0.060 RESID 80 (D): CA 54.655 54.655 55.528 -0.873 RESID 80 (D): CB 41.416 41.416 40.606 0.810 RESID 80 (D): H 8.455 8.455 8.534 -0.079 RESID 81 (S): N 117.440 117.440 115.859 1.581 RESID 81 (S): HA 4.455 4.455 4.079 0.376 RESID 81 (S): CA 59.571 59.571 62.224 -2.653 RESID 81 (S): CB 63.825 63.825 62.995 0.830 RESID 81 (S): H 8.505 8.505 8.677 -0.172 RESID 82 (E): N 122.380 122.380 121.032 1.348 RESID 82 (E): HA 4.185 4.185 4.002 0.183 RESID 82 (E): CA 58.800 58.800 59.587 -0.787 RESID 82 (E): CB 29.660 29.660 29.239 0.421 RESID 82 (E): H 8.508 8.508 8.125 0.383 RESID 83 (E): N 119.670 119.670 119.321 0.349 RESID 83 (E): HA 4.085 4.085 4.071 0.014 RESID 83 (E): CA 59.576 59.576 59.299 0.277 RESID 83 (E): CB 29.410 29.410 29.512 -0.103 RESID 83 (E): H 8.297 8.297 7.991 0.306 RESID 84 (E): N 118.700 118.700 119.317 -0.617 RESID 84 (E): HA 4.135 4.135 4.200 -0.065 RESID 84 (E): CA 59.523 59.523 58.659 0.864 RESID 84 (E): CB 29.607 29.607 29.361 0.246 RESID 84 (E): H 8.218 8.218 7.877 0.341 RESID 85 (I): N 121.500 121.500 120.605 0.895 RESID 85 (I): HA 3.981 3.981 3.788 0.194 RESID 85 (I): CA 64.941 64.941 65.760 -0.819 RESID 85 (I): CB 37.484 37.484 37.798 -0.314 RESID 85 (I): H 7.980 7.980 8.554 -0.574 RESID 86 (R): N 121.710 121.710 118.483 3.227 RESID 86 (R): HA 4.186 4.186 4.386 -0.200 RESID 86 (R): CA 60.202 60.202 59.545 0.657 RESID 86 (R): CB 30.026 30.026 30.138 -0.112 RESID 86 (R): H 8.471 8.471 7.802 0.669 RESID 87 (E): N 118.710 118.710 120.881 -2.171 RESID 87 (E): HA 4.179 4.179 4.240 -0.061 RESID 87 (E): CA 58.995 58.995 58.936 0.059 RESID 87 (E): CB 29.201 29.201 29.286 -0.085 RESID 87 (E): H 8.211 8.211 7.818 0.393 RESID 88 (A): N 121.910 121.910 122.030 -0.120 RESID 88 (A): HA 4.180 4.180 4.217 -0.037 RESID 88 (A): CA 55.275 55.275 55.008 0.268 RESID 88 (A): CB 17.936 17.936 18.225 -0.289 RESID 88 (A): H 8.037 8.037 8.356 -0.319 RESID 89 (F): N 118.790 118.790 119.730 -0.940 RESID 89 (F): HA 3.188 3.188 3.610 -0.422 RESID 89 (F): CA 62.283 62.283 61.180 1.103 RESID 89 (F): CB 39.238 39.238 38.941 0.296 RESID 89 (F): H 8.623 8.623 7.895 0.728 RESID 90 (R): N 115.890 115.890 119.250 -3.360 RESID 90 (R): HA 3.906 3.906 4.123 -0.217 RESID 90 (R): CA 58.950 58.950 59.739 -0.789 RESID 90 (R): CB 30.414 30.414 30.230 0.184 RESID 90 (R): H 7.775 7.775 8.081 -0.306 RESID 91 (V): N 118.320 118.320 116.681 1.639 RESID 91 (V): HA 3.515 3.515 3.765 -0.250 RESID 91 (V): CA 65.726 65.726 64.832 0.894 RESID 91 (V): CB 31.579 31.579 31.570 0.009 RESID 91 (V): H 7.538 7.538 7.336 0.202 RESID 92 (F): N 115.750 115.750 115.982 -0.232 RESID 92 (F): HA 4.247 4.247 4.188 0.059 RESID 92 (F): CA 60.241 60.241 60.405 -0.164 RESID 92 (F): CB 40.951 40.951 39.272 1.679 RESID 92 (F): H 7.381 7.381 7.801 -0.420 RESID 93 (D): N 116.590 116.590 118.400 -1.810 RESID 93 (D): HA 4.590 4.590 4.821 -0.231 RESID 93 (D): CA 52.466 52.466 52.744 -0.278 RESID 93 (D): CB 38.478 38.478 39.631 -1.153 RESID 93 (D): H 7.900 7.900 7.925 -0.025 RESID 94 (K): N 126.160 126.160 124.603 1.557 RESID 94 (K): HA 3.945 3.945 4.012 -0.067 RESID 94 (K): CA 59.072 59.072 58.438 0.634 RESID 94 (K): CB 32.589 32.589 32.575 0.014 RESID 94 (K): H 7.790 7.790 7.859 -0.069 RESID 95 (D): N 114.060 114.060 117.663 -3.603 RESID 95 (D): HA 4.579 4.579 4.524 0.055 RESID 95 (D): CA 53.120 53.120 55.888 -2.768 RESID 95 (D): CB 40.043 40.043 41.135 -1.092 RESID 95 (D): H 8.237 8.237 9.157 -0.920 RESID 96 (G): N 109.410 109.410 106.795 2.615 RESID 96 (G): CA 47.263 47.263 46.115 1.148 RESID 96 (G): H 7.839 7.839 8.676 -0.837 RESID 97 (N): N 119.630 119.630 120.202 -0.572 RESID 97 (N): HA 4.659 4.659 4.629 0.030 RESID 97 (N): CA 52.681 52.681 52.808 -0.127 RESID 97 (N): CB 38.311 38.311 38.660 -0.349 RESID 97 (N): H 8.377 8.377 8.110 0.267 RESID 98 (G): N 112.970 112.970 107.885 5.085 RESID 98 (G): CA 45.183 45.183 45.395 -0.212 RESID 98 (G): H 10.687 10.687 8.863 1.824 RESID 99 (Y): N 116.080 116.080 117.432 -1.352 RESID 99 (Y): HA 5.065 5.065 5.280 -0.215 RESID 99 (Y): CA 56.198 56.198 56.704 -0.506 RESID 99 (Y): CB 43.110 43.110 41.986 1.125 RESID 99 (Y): H 7.671 7.671 7.951 -0.280 RESID 100 (I): N 127.320 127.320 123.675 3.645 RESID 100 (I): HA 4.780 4.780 4.547 0.233 RESID 100 (I): CA 60.731 60.731 59.657 1.073 RESID 100 (I): CB 39.050 39.050 39.336 -0.286 RESID 100 (I): H 10.163 10.163 8.249 1.914 RESID 101 (S): N 123.810 123.810 123.120 0.690 RESID 101 (S): HA 4.898 4.898 4.877 0.021 RESID 101 (S): CA 55.840 55.840 56.300 -0.460 RESID 101 (S): CB 66.799 66.799 66.479 0.320 RESID 101 (S): H 8.970 8.970 8.119 0.851 RESID 102 (A): N 123.130 123.130 124.362 -1.232 RESID 102 (A): HA 3.927 3.927 3.989 -0.062 RESID 102 (A): CA 56.023 56.023 55.154 0.869 RESID 102 (A): CB 18.139 18.139 18.072 0.067 RESID 102 (A): H 9.269 9.269 8.866 0.403 RESID 103 (A): N 118.460 118.460 120.700 -2.240 RESID 103 (A): HA 4.058 4.058 4.114 -0.056 RESID 103 (A): CA 55.250 55.250 54.775 0.475 RESID 103 (A): CB 18.492 18.492 18.138 0.354 RESID 103 (A): H 8.294 8.294 8.434 -0.140 RESID 104 (E): N 120.070 120.070 119.215 0.855 RESID 104 (E): HA 4.073 4.073 4.040 0.033 RESID 104 (E): CA 59.567 59.567 59.318 0.249 RESID 104 (E): CB 29.262 29.262 29.562 -0.300 RESID 104 (E): H 7.939 7.939 7.694 0.245 RESID 105 (L): N 120.990 120.990 120.012 0.978 RESID 105 (L): HA 4.133 4.133 4.105 0.028 RESID 105 (L): CA 58.618 58.618 58.508 0.110 RESID 105 (L): CB 42.210 42.210 41.984 0.225 RESID 105 (L): H 8.534 8.534 7.668 0.866 RESID 106 (R): N 117.580 117.580 118.878 -1.298 RESID 106 (R): HA 3.832 3.832 3.949 -0.117 RESID 106 (R): CA 60.041 60.041 59.506 0.535 RESID 106 (R): CB 30.648 30.648 30.072 0.576 RESID 106 (R): H 8.667 8.667 7.807 0.860 RESID 107 (H): N 118.880 118.880 119.043 -0.163 RESID 107 (H): HA 4.338 4.338 4.344 -0.006 RESID 107 (H): CA 59.771 59.771 58.811 0.960 RESID 107 (H): CB 30.491 30.491 29.610 0.881 RESID 107 (H): H 8.071 8.071 7.815 0.256 RESID 108 (V): N 119.170 119.170 119.205 -0.035 RESID 108 (V): HA 3.556 3.556 3.419 0.137 RESID 108 (V): CA 66.580 66.580 66.500 0.080 RESID 108 (V): CB 31.920 31.920 31.445 0.475 RESID 108 (V): H 8.107 8.107 7.650 0.457 RESID 109 (M): N 116.290 116.290 117.484 -1.194 RESID 109 (M): HA 4.326 4.326 4.074 0.252 RESID 109 (M): CA 57.824 57.824 59.504 -1.680 RESID 109 (M): CB 31.052 31.052 32.389 -1.337 RESID 109 (M): H 8.280 8.280 8.069 0.211 RESID 110 (T): N 115.190 115.190 116.129 -0.939 RESID 110 (T): HA 4.166 4.166 4.260 -0.094 RESID 110 (T): CA 66.182 66.182 66.595 -0.413 RESID 110 (T): CB 68.951 68.951 68.606 0.344 RESID 110 (T): H 8.244 8.244 7.931 0.313 RESID 111 (N): N 122.310 122.310 120.146 2.164 RESID 111 (N): HA 4.502 4.502 4.552 -0.050 RESID 111 (N): CA 55.931 55.931 55.409 0.522 RESID 111 (N): CB 38.585 38.585 38.018 0.567 RESID 111 (N): H 7.904 7.904 7.923 -0.019 RESID 112 (L): N 118.850 118.850 118.445 0.405 RESID 112 (L): HA 4.354 4.354 4.469 -0.115 RESID 112 (L): CA 55.274 55.274 54.681 0.593 RESID 112 (L): CB 42.218 42.218 41.565 0.653 RESID 112 (L): H 7.873 7.873 7.302 0.571 RESID 113 (G): N 106.700 106.700 107.290 -0.590 RESID 113 (G): CA 45.596 45.596 45.267 0.329 RESID 113 (G): H 7.844 7.844 7.731 0.113 RESID 114 (E): N 120.140 120.140 121.458 -1.318 RESID 114 (E): HA 4.459 4.459 4.605 -0.146 RESID 114 (E): CA 55.046 55.046 55.082 -0.036 RESID 114 (E): CB 30.469 30.469 31.884 -1.415 RESID 114 (E): H 7.946 7.946 7.727 0.219 RESID 115 (K): N 124.130 124.130 123.811 0.319 RESID 115 (K): HA 4.394 4.394 4.578 -0.184 RESID 115 (K): CA 55.794 55.794 56.261 -0.468 RESID 115 (K): CB 32.191 32.191 33.526 -1.335 RESID 115 (K): H 8.646 8.646 8.511 0.135 RESID 116 (L): N 124.840 124.840 126.105 -1.265 RESID 116 (L): HA 4.793 4.793 4.868 -0.075 RESID 116 (L): CA 54.127 54.127 52.882 1.245 RESID 116 (L): CB 44.934 44.934 43.599 1.335 RESID 116 (L): H 8.097 8.097 8.253 -0.156 RESID 117 (T): N 114.690 114.690 111.114 3.576 RESID 117 (T): HA 4.492 4.492 4.490 0.002 RESID 117 (T): CA 60.751 60.751 60.709 0.042 RESID 117 (T): CB 71.303 71.303 70.730 0.573 RESID 117 (T): H 9.252 9.252 7.908 1.344 RESID 118 (D): N 121.130 121.130 122.338 -1.208 RESID 118 (D): HA 4.232 4.232 4.317 -0.085 RESID 118 (D): CA 58.080 58.080 57.518 0.562 RESID 118 (D): CB 39.870 39.870 40.686 -0.816 RESID 118 (D): H 8.936 8.936 8.944 -0.008 RESID 119 (E): N 119.110 119.110 118.969 0.141 RESID 119 (E): HA 4.117 4.117 4.031 0.086 RESID 119 (E): CA 60.043 60.043 59.781 0.262 RESID 119 (E): CB 29.135 29.135 29.473 -0.338 RESID 119 (E): H 8.715 8.715 8.689 0.026 RESID 120 (E): N 120.680 120.680 119.195 1.485 RESID 120 (E): HA 4.062 4.062 4.114 -0.052 RESID 120 (E): CA 59.138 59.138 59.178 -0.040 RESID 120 (E): CB 30.420 30.420 29.563 0.857 RESID 120 (E): H 7.809 7.809 7.523 0.286 RESID 121 (V): N 120.660 120.660 119.844 0.816 RESID 121 (V): HA 3.637 3.637 3.749 -0.112 RESID 121 (V): CA 67.003 67.003 66.847 0.157 RESID 121 (V): CB 31.463 31.463 31.287 0.176 RESID 121 (V): H 8.079 8.079 7.961 0.118 RESID 122 (D): N 119.590 119.590 120.508 -0.918 RESID 122 (D): HA 4.349 4.349 4.334 0.015 RESID 122 (D): CA 57.718 57.718 57.812 -0.094 RESID 122 (D): CB 40.593 40.593 40.787 -0.194 RESID 122 (D): H 8.124 8.124 8.616 -0.492 RESID 123 (E): N 119.760 119.760 119.550 0.210 RESID 123 (E): HA 4.051 4.051 4.012 0.039 RESID 123 (E): CA 59.144 59.144 58.839 0.305 RESID 123 (E): CB 29.161 29.161 29.590 -0.429 RESID 123 (E): H 8.034 8.034 8.283 -0.249 RESID 124 (M): N 119.580 119.580 120.621 -1.041 RESID 124 (M): HA 4.024 4.024 4.097 -0.073 RESID 124 (M): CA 59.353 59.353 59.287 0.066 RESID 124 (M): CB 33.497 33.497 32.698 0.799 RESID 124 (M): H 7.871 7.871 7.630 0.241 RESID 125 (I): N 118.210 118.210 118.784 -0.574 RESID 125 (I): HA 3.524 3.524 3.648 -0.124 RESID 125 (I): CA 63.855 63.855 65.059 -1.204 RESID 125 (I): CB 36.457 36.457 37.078 -0.621 RESID 125 (I): H 7.953 7.953 7.819 0.134 RESID 126 (R): N 118.420 118.420 120.091 -1.671 RESID 126 (R): HA 4.038 4.038 3.998 0.040 RESID 126 (R): CA 59.809 59.809 59.580 0.229 RESID 126 (R): CB 30.311 30.311 30.042 0.269 RESID 126 (R): H 8.228 8.228 7.667 0.561 RESID 127 (E): N 115.830 115.830 117.737 -1.907 RESID 127 (E): HA 4.026 4.026 4.165 -0.139 RESID 127 (E): CA 58.489 58.489 58.760 -0.271 RESID 127 (E): CB 29.435 29.435 29.906 -0.471 RESID 127 (E): H 7.950 7.950 7.911 0.039 RESID 128 (A): N 119.010 119.010 119.766 -0.756 RESID 128 (A): HA 4.444 4.444 4.301 0.143 RESID 128 (A): CA 52.125 52.125 52.307 -0.182 RESID 128 (A): CB 21.322 21.322 19.666 1.656 RESID 128 (A): H 7.386 7.386 7.605 -0.219 RESID 129 (D): N 117.790 117.790 119.071 -1.281 RESID 129 (D): HA 4.516 4.516 4.701 -0.185 RESID 129 (D): CA 54.190 54.190 54.559 -0.369 RESID 129 (D): CB 40.587 40.587 40.421 0.166 RESID 129 (D): H 7.913 7.913 7.627 0.286 RESID 130 (I): N 127.770 127.770 126.209 1.561 RESID 130 (I): HA 3.938 3.938 4.064 -0.126 RESID 130 (I): CA 63.431 63.431 62.763 0.668 RESID 130 (I): CB 38.748 38.748 38.299 0.449 RESID 130 (I): H 8.332 8.332 9.211 -0.879 RESID 131 (D): N 116.680 116.680 117.711 -1.031 RESID 131 (D): HA 4.493 4.493 4.658 -0.165 RESID 131 (D): CA 53.734 53.734 54.239 -0.505 RESID 131 (D): CB 40.062 40.062 42.015 -1.953 RESID 131 (D): H 8.371 8.371 8.435 -0.064 RESID 132 (G): N 108.680 108.680 109.378 -0.698 RESID 132 (G): CA 47.587 47.587 45.096 2.491 RESID 132 (G): H 7.636 7.636 7.631 0.005 RESID 133 (D): N 120.930 120.930 121.524 -0.594 RESID 133 (D): HA 4.530 4.530 4.247 0.283 RESID 133 (D): CA 53.845 53.845 55.498 -1.653 RESID 133 (D): CB 40.322 40.322 39.902 0.420 RESID 133 (D): H 8.378 8.378 8.516 -0.138 RESID 134 (G): N 112.990 112.990 106.260 6.730 RESID 134 (G): CA 45.855 45.855 45.397 0.458 RESID 134 (G): H 10.401 10.401 8.075 2.326 RESID 135 (Q): N 115.490 115.490 116.403 -0.913 RESID 135 (Q): HA 4.887 4.887 4.683 0.204 RESID 135 (Q): CA 53.289 53.289 53.858 -0.569 RESID 135 (Q): CB 32.515 32.515 33.494 -0.979 RESID 135 (Q): H 8.007 8.007 7.760 0.247 RESID 136 (V): N 125.480 125.480 121.061 4.419 RESID 136 (V): HA 5.213 5.213 4.868 0.345 RESID 136 (V): CA 61.784 61.784 60.987 0.797 RESID 136 (V): CB 33.839 33.839 33.109 0.730 RESID 136 (V): H 9.167 9.167 8.006 1.161 RESID 137 (N): N 129.140 129.140 124.930 4.210 RESID 137 (N): HA 5.288 5.288 5.221 0.067 RESID 137 (N): CA 51.176 51.176 50.460 0.716 RESID 137 (N): CB 38.446 38.446 40.180 -1.734 RESID 137 (N): H 9.576 9.576 8.192 1.384 RESID 138 (Y): N 118.600 118.600 121.111 -2.511 RESID 138 (Y): HA 3.456 3.456 4.140 -0.684 RESID 138 (Y): CA 62.842 62.842 63.529 -0.688 RESID 138 (Y): CB 37.805 37.805 37.913 -0.108 RESID 138 (Y): H 8.464 8.464 8.894 -0.430 RESID 139 (E): N 118.470 118.470 119.358 -0.888 RESID 139 (E): HA 3.686 3.686 3.956 -0.270 RESID 139 (E): CA 60.456 60.456 60.399 0.057 RESID 139 (E): CB 29.008 29.008 28.982 0.026 RESID 139 (E): H 8.152 8.152 8.953 -0.801 RESID 140 (E): N 119.970 119.970 119.938 0.032 RESID 140 (E): HA 4.025 4.025 4.134 -0.109 RESID 140 (E): CA 58.655 58.655 59.056 -0.401 RESID 140 (E): CB 29.868 29.868 29.502 0.366 RESID 140 (E): H 8.815 8.815 8.259 0.556 RESID 141 (F): N 124.860 124.860 121.992 2.868 RESID 141 (F): HA 4.000 4.000 4.227 -0.227 RESID 141 (F): CA 61.733 61.733 61.526 0.207 RESID 141 (F): CB 40.089 40.089 39.391 0.698 RESID 141 (F): H 8.927 8.927 8.909 0.018 RESID 142 (V): N 119.400 119.400 118.523 0.877 RESID 142 (V): HA 3.152 3.152 3.513 -0.361 RESID 142 (V): CA 67.139 67.139 67.094 0.045 RESID 142 (V): CB 31.622 31.622 31.503 0.119 RESID 142 (V): H 8.635 8.635 8.851 -0.216 RESID 143 (Q): N 118.420 118.420 117.412 1.008 RESID 143 (Q): HA 3.902 3.902 4.016 -0.114 RESID 143 (Q): CA 58.894 58.894 58.077 0.817 RESID 143 (Q): CB 28.186 28.186 28.485 -0.299 RESID 143 (Q): H 7.516 7.516 7.868 -0.352 RESID 144 (M): N 119.410 119.410 116.941 2.469 RESID 144 (M): HA 4.113 4.113 4.067 0.046 RESID 144 (M): CA 58.360 58.360 58.115 0.245 RESID 144 (M): CB 33.188 33.188 32.921 0.267 RESID 144 (M): H 7.867 7.867 8.093 -0.226 RESID 145 (M): N 114.770 114.770 114.295 0.475 RESID 145 (M): HA 4.263 4.263 4.227 0.036 RESID 145 (M): CA 55.607 55.607 58.035 -2.428 RESID 145 (M): CB 32.224 32.224 33.082 -0.858 RESID 145 (M): H 7.796 7.796 7.414 0.382 RESID 146 (T): N 111.500 111.500 116.877 -5.377 RESID 146 (T): HA 4.325 4.325 4.143 0.182 RESID 146 (T): CA 62.420 62.420 62.991 -0.571 RESID 146 (T): CB 70.327 70.327 66.600 3.727 RESID 146 (T): H 7.591 7.591 7.850 -0.259 RESID 147 (A): N 127.110 127.110 125.037 2.073 RESID 147 (A): HA 4.319 4.319 4.578 -0.259 RESID 147 (A): CA 52.991 52.991 50.910 2.082 RESID 147 (A): CB 19.162 19.162 20.877 -1.715 RESID 147 (A): H 7.827 7.827 8.199 -0.372 N HA C CA CB H RESID 3 (Q): 2.509 0.076 ----- 0.688 -0.217 0.696 RESID 4 (L): 0.675 0.115 ----- -0.286 1.006 -0.090 RESID 5 (T): 0.776 -0.047 ----- 0.179 -0.373 0.791 RESID 6 (E): -2.286 0.034 ----- 0.776 -0.026 0.081 RESID 7 (E): 1.649 0.105 ----- 1.148 0.096 0.180 RESID 8 (Q): 2.647 -0.010 ----- 0.342 0.990 0.285 RESID 9 (I): 0.742 0.100 ----- 1.931 0.575 0.992 RESID 10 (A): 0.253 0.135 ----- 0.320 0.191 0.495 RESID 11 (E): 1.513 0.177 ----- 0.238 -0.248 0.305 RESID 12 (F): 3.435 0.274 ----- 2.092 -0.649 1.511 RESID 13 (K): 1.340 -0.300 ----- -0.545 -0.218 0.999 RESID 14 (E): 1.547 0.018 ----- -0.253 -0.486 0.075 RESID 15 (A): 1.012 0.036 ----- 0.604 -0.399 0.285 RESID 16 (F): -0.726 -0.613 ----- 1.111 0.644 -0.080 RESID 17 (S): -0.993 0.095 ----- -0.092 0.435 -0.010 RESID 18 (L): 1.071 0.046 ----- -0.228 -0.390 -0.104 RESID 19 (F): -0.787 0.136 ----- -0.658 2.846 -0.199 RESID 20 (D): -0.474 -0.129 ----- -0.129 -0.112 0.508 RESID 21 (K): -0.438 0.062 ----- -0.485 0.151 -0.156 RESID 22 (D): -3.312 0.156 ----- -2.719 -1.080 -0.737 RESID 23 (G): 1.459 ----- ----- 1.464 ----- -0.264 RESID 24 (D): 0.386 -0.050 ----- 1.043 0.158 0.569 RESID 25 (G): 4.023 ----- ----- -0.097 ----- 2.413 RESID 26 (T): 1.946 0.322 ----- -0.019 0.587 -0.442 RESID 27 (I): 2.392 0.136 ----- 0.640 0.277 1.601 RESID 28 (T): -1.218 -0.153 ----- -0.436 1.267 -0.575 RESID 29 (T): -2.065 -0.056 ----- -0.043 -0.467 0.240 RESID 30 (K): -1.528 0.196 ----- -0.046 0.678 -0.547 RESID 31 (E): 2.361 0.047 ----- 0.242 0.189 0.264 RESID 32 (L): -0.073 0.081 ----- 0.332 0.596 0.679 RESID 33 (G): -0.060 ----- ----- ----- ----- 0.529 RESID 34 (T): -0.467 -0.020 ----- 0.496 0.478 0.252 RESID 35 (V): 0.640 -0.148 ----- 1.319 -0.023 0.171 RESID 36 (M): -0.125 -0.096 ----- 1.001 -0.703 -0.115 RESID 37 (R): -0.078 0.639 ----- 0.211 0.246 -0.041 RESID 38 (S): 3.820 0.198 ----- 0.932 -0.002 0.429 RESID 39 (L): -0.785 0.220 ----- -0.507 0.155 0.032 RESID 40 (G): 1.232 ----- ----- 0.712 ----- 0.516 RESID 41 (Q): -0.979 0.002 ----- -0.040 -0.881 0.226 RESID 42 (N): -1.787 0.194 ----- 0.090 1.479 0.188 RESID 43 (P): ----- -0.221 ----- -0.298 -1.412 ----- RESID 44 (T): -0.132 -0.147 ----- 0.359 -0.077 0.663 RESID 45 (E): -0.905 -0.091 ----- -0.220 0.270 -0.127 RESID 46 (A): -0.460 -0.029 ----- 0.243 0.271 -0.019 RESID 47 (E): -0.803 -0.022 ----- -0.000 0.235 0.221 RESID 48 (L): 0.576 0.139 ----- 0.108 0.663 0.205 RESID 49 (Q): -0.810 -0.079 ----- -0.400 0.188 -0.121 RESID 50 (D): -0.152 0.065 ----- 0.720 -0.328 0.350 RESID 51 (M): 0.418 -0.048 ----- -0.203 0.631 0.387 RESID 52 (I): 1.235 -0.102 ----- -0.027 -0.255 -0.015 RESID 53 (N): -1.177 -0.040 ----- -0.127 0.105 0.130 RESID 54 (E): -2.079 -0.070 ----- 0.136 0.443 -0.298 RESID 55 (V): -5.592 0.126 ----- 0.356 -0.210 -0.110 RESID 56 (D): 0.410 -0.123 ----- 0.739 0.228 0.222 RESID 57 (A): 1.691 0.006 ----- 0.887 -0.202 0.073 RESID 58 (D): -2.446 0.047 ----- -0.495 -0.759 0.250 RESID 59 (G): -0.012 ----- ----- 1.262 ----- -1.055 RESID 60 (N): -0.692 -0.065 ----- 0.783 -0.926 -0.856 RESID 61 (G): 4.290 ----- ----- -0.365 ----- 1.970 RESID 62 (T): -0.723 -0.043 ----- -0.097 -0.480 -0.615 RESID 63 (I): 0.300 0.422 ----- -0.485 0.118 0.757 RESID 64 (D): 0.817 0.317 ----- -0.400 -0.146 0.829 RESID 65 (F): -3.503 -0.044 ----- -0.088 -0.348 -0.225 RESID 66 (P): ----- -0.310 ----- 0.368 -0.516 ----- RESID 67 (E): -1.140 0.032 ----- -0.579 0.372 0.464 RESID 68 (F): 2.208 -0.309 ----- 0.581 1.137 0.229 RESID 69 (L): -0.202 -0.301 ----- -0.150 -0.317 -0.360 RESID 70 (T): 0.095 -0.086 ----- -0.632 0.066 -0.264 RESID 71 (M): -0.346 0.037 ----- -0.571 0.129 0.164 RESID 72 (M): 1.192 -0.001 ----- -1.194 -0.262 0.400 RESID 73 (A): 0.434 -0.024 ----- 0.294 0.104 0.398 RESID 74 (R): -1.606 0.177 ----- -0.736 0.543 -0.456 RESID 75 (K): -0.661 0.247 ----- -1.990 0.425 0.527 RESID 76 (M): 1.948 0.155 ----- -1.259 0.407 0.323 RESID 77 (K): 3.603 0.122 ----- 0.499 0.566 0.184 RESID 78 (D): 4.299 0.293 ----- -0.360 1.141 0.216 RESID 79 (T): 0.788 0.012 ----- -0.802 0.933 0.015 RESID 80 (D): 1.418 0.060 ----- -0.873 0.810 -0.079 RESID 81 (S): 1.581 0.376 ----- -2.653 0.830 -0.172 RESID 82 (E): 1.348 0.183 ----- -0.787 0.421 0.383 RESID 83 (E): 0.349 0.014 ----- 0.277 -0.103 0.306 RESID 84 (E): -0.617 -0.065 ----- 0.864 0.246 0.341 RESID 85 (I): 0.895 0.194 ----- -0.819 -0.314 -0.574 RESID 86 (R): 3.227 -0.200 ----- 0.657 -0.112 0.669 RESID 87 (E): -2.171 -0.061 ----- 0.059 -0.085 0.393 RESID 88 (A): -0.120 -0.037 ----- 0.268 -0.289 -0.319 RESID 89 (F): -0.940 -0.422 ----- 1.103 0.296 0.728 RESID 90 (R): -3.360 -0.217 ----- -0.789 0.184 -0.306 RESID 91 (V): 1.639 -0.250 ----- 0.894 0.009 0.202 RESID 92 (F): -0.232 0.059 ----- -0.164 1.679 -0.420 RESID 93 (D): -1.810 -0.231 ----- -0.278 -1.153 -0.025 RESID 94 (K): 1.557 -0.067 ----- 0.634 0.014 -0.069 RESID 95 (D): -3.603 0.055 ----- -2.768 -1.092 -0.920 RESID 96 (G): 2.615 ----- ----- 1.148 ----- -0.837 RESID 97 (N): -0.572 0.030 ----- -0.127 -0.349 0.267 RESID 98 (G): 5.085 ----- ----- -0.212 ----- 1.824 RESID 99 (Y): -1.352 -0.215 ----- -0.506 1.125 -0.280 RESID 100 (I): 3.645 0.233 ----- 1.073 -0.286 1.914 RESID 101 (S): 0.690 0.021 ----- -0.460 0.320 0.851 RESID 102 (A): -1.232 -0.062 ----- 0.869 0.067 0.403 RESID 103 (A): -2.240 -0.056 ----- 0.475 0.354 -0.140 RESID 104 (E): 0.855 0.033 ----- 0.249 -0.300 0.245 RESID 105 (L): 0.978 0.028 ----- 0.110 0.225 0.866 RESID 106 (R): -1.298 -0.117 ----- 0.535 0.576 0.860 RESID 107 (H): -0.163 -0.006 ----- 0.960 0.881 0.256 RESID 108 (V): -0.035 0.137 ----- 0.080 0.475 0.457 RESID 109 (M): -1.194 0.252 ----- -1.680 -1.337 0.211 RESID 110 (T): -0.939 -0.094 ----- -0.413 0.344 0.313 RESID 111 (N): 2.164 -0.050 ----- 0.522 0.567 -0.019 RESID 112 (L): 0.405 -0.115 ----- 0.593 0.653 0.571 RESID 113 (G): -0.590 ----- ----- 0.329 ----- 0.113 RESID 114 (E): -1.318 -0.146 ----- -0.036 -1.415 0.219 RESID 115 (K): 0.319 -0.184 ----- -0.468 -1.335 0.135 RESID 116 (L): -1.265 -0.075 ----- 1.245 1.335 -0.156 RESID 117 (T): 3.576 0.002 ----- 0.042 0.573 1.344 RESID 118 (D): -1.208 -0.085 ----- 0.562 -0.816 -0.008 RESID 119 (E): 0.141 0.086 ----- 0.262 -0.338 0.026 RESID 120 (E): 1.485 -0.052 ----- -0.040 0.857 0.286 RESID 121 (V): 0.816 -0.112 ----- 0.157 0.176 0.118 RESID 122 (D): -0.918 0.015 ----- -0.094 -0.194 -0.492 RESID 123 (E): 0.210 0.039 ----- 0.305 -0.429 -0.249 RESID 124 (M): -1.041 -0.073 ----- 0.066 0.799 0.241 RESID 125 (I): -0.574 -0.124 ----- -1.204 -0.621 0.134 RESID 126 (R): -1.671 0.040 ----- 0.229 0.269 0.561 RESID 127 (E): -1.907 -0.139 ----- -0.271 -0.471 0.039 RESID 128 (A): -0.756 0.143 ----- -0.182 1.656 -0.219 RESID 129 (D): -1.281 -0.185 ----- -0.369 0.166 0.286 RESID 130 (I): 1.561 -0.126 ----- 0.668 0.449 -0.879 RESID 131 (D): -1.031 -0.165 ----- -0.505 -1.953 -0.064 RESID 132 (G): -0.698 ----- ----- 2.491 ----- 0.005 RESID 133 (D): -0.594 0.283 ----- -1.653 0.420 -0.138 RESID 134 (G): 6.730 ----- ----- 0.458 ----- 2.326 RESID 135 (Q): -0.913 0.204 ----- -0.569 -0.979 0.247 RESID 136 (V): 4.419 0.345 ----- 0.797 0.730 1.161 RESID 137 (N): 4.210 0.067 ----- 0.716 -1.734 1.384 RESID 138 (Y): -2.511 -0.684 ----- -0.688 -0.108 -0.430 RESID 139 (E): -0.888 -0.270 ----- 0.057 0.026 -0.801 RESID 140 (E): 0.032 -0.109 ----- -0.401 0.366 0.556 RESID 141 (F): 2.868 -0.227 ----- 0.207 0.698 0.018 RESID 142 (V): 0.877 -0.361 ----- 0.045 0.119 -0.216 RESID 143 (Q): 1.008 -0.114 ----- 0.817 -0.299 -0.352 RESID 144 (M): 2.469 0.046 ----- 0.245 0.267 -0.226 RESID 145 (M): 0.475 0.036 ----- -2.428 -0.858 0.382 RESID 146 (T): -5.377 0.182 ----- -0.571 3.727 -0.259 RESID 147 (A): 2.073 -0.259 ----- 2.082 -1.715 -0.372 DATA CS_STAT_INFO N RMS: 1.958 ppm Count: 143 Average Difference: -0.248 +/- 1.949 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 157 Average Difference: -0.031 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.843 ppm Count: 145 Average Difference: -0.055 +/- 0.844 ppm DATA CS_STAT_INFO CB RMS: 0.784 ppm Count: 135 Average Difference: -0.104 +/- 0.780 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 143 Average Difference: -0.203 +/- 0.595 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.654 4.654 4.620 0.034 RESID 2 (D): CA 54.799 54.799 53.587 1.212 RESID 2 (D): CB 41.496 41.496 40.887 0.609 RESID 3 (Q): N 119.900 119.900 118.792 1.108 RESID 3 (Q): HA 4.399 4.399 4.120 0.279 RESID 3 (Q): CA 55.646 55.646 57.152 -1.506 RESID 3 (Q): CB 29.996 29.996 28.839 1.157 RESID 3 (Q): H 8.385 8.385 7.878 0.507 RESID 4 (L): N 123.270 123.270 120.122 3.148 RESID 4 (L): HA 4.681 4.681 4.444 0.237 RESID 4 (L): CA 54.516 54.516 54.673 -0.157 RESID 4 (L): CB 43.666 43.666 43.103 0.563 RESID 4 (L): H 8.351 8.351 7.876 0.475 RESID 5 (T): N 113.150 113.150 111.634 1.516 RESID 5 (T): HA 4.479 4.479 4.537 -0.058 RESID 5 (T): CA 60.553 60.553 60.181 0.372 RESID 5 (T): CB 71.232 71.232 71.920 -0.688 RESID 5 (T): H 8.764 8.764 7.923 0.841 RESID 6 (E): N 120.490 120.490 122.918 -2.428 RESID 6 (E): HA 3.994 3.994 3.990 0.004 RESID 6 (E): CA 60.091 60.091 59.484 0.607 RESID 6 (E): CB 29.307 29.307 29.296 0.011 RESID 6 (E): H 9.066 9.066 9.062 0.004 RESID 7 (E): N 119.640 119.640 118.073 1.567 RESID 7 (E): HA 4.081 4.081 4.037 0.044 RESID 7 (E): CA 60.055 60.055 59.239 0.816 RESID 7 (E): CB 29.194 29.194 28.961 0.233 RESID 7 (E): H 8.769 8.769 8.697 0.072 RESID 8 (Q): N 120.420 120.420 119.681 0.739 RESID 8 (Q): HA 3.857 3.857 3.869 -0.012 RESID 8 (Q): CA 58.691 58.691 58.642 0.049 RESID 8 (Q): CB 29.295 29.295 28.427 0.868 RESID 8 (Q): H 7.779 7.779 7.423 0.356 RESID 9 (I): N 119.530 119.530 119.459 0.071 RESID 9 (I): HA 3.699 3.699 3.676 0.023 RESID 9 (I): CA 66.284 66.284 64.751 1.533 RESID 9 (I): CB 37.882 37.882 37.653 0.229 RESID 9 (I): H 8.391 8.391 7.445 0.946 RESID 10 (A): N 121.270 121.270 120.762 0.508 RESID 10 (A): HA 4.140 4.140 3.893 0.247 RESID 10 (A): CA 55.569 55.569 55.306 0.263 RESID 10 (A): CB 17.977 17.977 17.812 0.165 RESID 10 (A): H 8.040 8.040 7.693 0.347 RESID 11 (E): N 119.830 119.830 119.498 0.332 RESID 11 (E): HA 4.159 4.159 4.046 0.113 RESID 11 (E): CA 59.438 59.438 59.161 0.277 RESID 11 (E): CB 29.098 29.098 29.341 -0.243 RESID 11 (E): H 7.841 7.841 7.433 0.408 RESID 12 (F): N 120.250 120.250 116.974 3.276 RESID 12 (F): HA 5.033 5.033 4.745 0.288 RESID 12 (F): CA 59.113 59.113 57.735 1.378 RESID 12 (F): CB 37.727 37.727 38.569 -0.842 RESID 12 (F): H 8.641 8.641 7.250 1.391 RESID 13 (K): N 123.680 123.680 121.795 1.885 RESID 13 (K): HA 4.038 4.038 4.100 -0.062 RESID 13 (K): CA 60.228 60.228 60.495 -0.267 RESID 13 (K): CB 32.020 32.020 32.238 -0.218 RESID 13 (K): H 9.273 9.273 8.393 0.880 RESID 14 (E): N 120.480 120.480 118.956 1.524 RESID 14 (E): HA 4.150 4.150 4.104 0.046 RESID 14 (E): CA 59.283 59.283 59.226 0.057 RESID 14 (E): CB 29.163 29.163 29.307 -0.144 RESID 14 (E): H 7.873 7.873 7.770 0.103 RESID 15 (A): N 122.590 122.590 121.498 1.092 RESID 15 (A): HA 4.285 4.285 4.205 0.080 RESID 15 (A): CA 55.370 55.370 54.884 0.486 RESID 15 (A): CB 18.190 18.190 18.422 -0.232 RESID 15 (A): H 8.045 8.045 7.620 0.425 RESID 16 (F): N 119.110 119.110 119.486 -0.376 RESID 16 (F): HA 3.314 3.314 3.972 -0.658 RESID 16 (F): CA 62.091 62.091 60.631 1.460 RESID 16 (F): CB 39.813 39.813 39.201 0.612 RESID 16 (F): H 8.804 8.804 8.526 0.278 RESID 17 (S): N 113.200 113.200 114.187 -0.987 RESID 17 (S): HA 4.139 4.139 3.990 0.149 RESID 17 (S): CA 61.542 61.542 61.352 0.190 RESID 17 (S): CB 63.424 63.424 62.800 0.625 RESID 17 (S): H 8.083 8.083 8.024 0.059 RESID 18 (L): N 120.840 120.840 119.860 0.980 RESID 18 (L): HA 3.981 3.981 3.920 0.061 RESID 18 (L): CA 57.258 57.258 57.600 -0.342 RESID 18 (L): CB 41.565 41.565 41.949 -0.384 RESID 18 (L): H 7.436 7.436 7.485 -0.049 RESID 19 (F): N 114.020 114.020 114.949 -0.929 RESID 19 (F): HA 4.237 4.237 4.140 0.097 RESID 19 (F): CA 59.258 59.258 60.052 -0.794 RESID 19 (F): CB 41.732 41.732 39.001 2.731 RESID 19 (F): H 7.180 7.180 7.399 -0.219 RESID 20 (D): N 117.440 117.440 118.381 -0.941 RESID 20 (D): HA 4.579 4.579 4.572 0.007 RESID 20 (D): CA 52.295 52.295 52.606 -0.311 RESID 20 (D): CB 39.167 39.167 39.274 -0.107 RESID 20 (D): H 7.844 7.844 7.384 0.460 RESID 21 (K): N 124.410 124.410 124.595 -0.185 RESID 21 (K): HA 3.990 3.990 3.947 0.043 RESID 21 (K): CA 58.379 58.379 58.758 -0.379 RESID 21 (K): CB 32.623 32.623 32.439 0.184 RESID 21 (K): H 7.728 7.728 7.879 -0.151 RESID 22 (D): N 114.060 114.060 117.601 -3.541 RESID 22 (D): HA 4.625 4.625 4.472 0.153 RESID 22 (D): CA 52.921 52.921 55.718 -2.797 RESID 22 (D): CB 39.728 39.728 40.854 -1.126 RESID 22 (D): H 8.095 8.095 8.828 -0.733 RESID 23 (G): N 109.390 109.390 107.648 1.742 RESID 23 (G): CA 47.250 47.250 46.007 1.243 RESID 23 (G): H 7.717 7.717 7.940 -0.223 RESID 24 (D): N 120.860 120.860 120.129 0.731 RESID 24 (D): HA 4.564 4.564 4.637 -0.073 RESID 24 (D): CA 53.918 53.918 52.792 1.126 RESID 24 (D): CB 40.569 40.569 40.131 0.438 RESID 24 (D): H 8.472 8.472 8.084 0.388 RESID 25 (G): N 113.090 113.090 108.863 4.227 RESID 25 (G): CA 45.542 45.542 45.745 -0.203 RESID 25 (G): H 10.619 10.619 8.252 2.367 RESID 26 (T): N 112.600 112.600 110.425 2.175 RESID 26 (T): HA 5.391 5.391 5.305 0.086 RESID 26 (T): CA 59.883 59.883 59.810 0.073 RESID 26 (T): CB 72.786 72.786 72.592 0.194 RESID 26 (T): H 8.211 8.211 8.656 -0.445 RESID 27 (I): N 126.830 126.830 123.778 3.052 RESID 27 (I): HA 4.895 4.895 4.502 0.393 RESID 27 (I): CA 60.856 60.856 60.410 0.446 RESID 27 (I): CB 39.926 39.926 40.079 -0.153 RESID 27 (I): H 9.876 9.876 8.348 1.528 RESID 28 (T): N 116.500 116.500 116.770 -0.270 RESID 28 (T): HA 4.811 4.811 4.990 -0.179 RESID 28 (T): CA 59.216 59.216 59.797 -0.581 RESID 28 (T): CB 72.541 72.541 71.697 0.844 RESID 28 (T): H 8.439 8.439 9.077 -0.638 RESID 29 (T): N 112.850 112.850 114.492 -1.642 RESID 29 (T): HA 3.807 3.807 3.842 -0.035 RESID 29 (T): CA 66.516 66.516 66.830 -0.314 RESID 29 (T): CB 68.018 68.018 68.817 -0.799 RESID 29 (T): H 9.238 9.238 8.947 0.291 RESID 30 (K): N 121.130 121.130 121.241 -0.111 RESID 30 (K): HA 4.170 4.170 3.998 0.172 RESID 30 (K): CA 59.377 59.377 59.566 -0.189 RESID 30 (K): CB 32.823 32.823 32.219 0.604 RESID 30 (K): H 7.688 7.688 8.326 -0.638 RESID 31 (E): N 121.920 121.920 119.702 2.218 RESID 31 (E): HA 4.062 4.062 4.034 0.028 RESID 31 (E): CA 59.579 59.579 59.395 0.184 RESID 31 (E): CB 29.837 29.837 29.676 0.161 RESID 31 (E): H 7.783 7.783 7.539 0.244 RESID 32 (L): N 120.570 120.570 121.013 -0.443 RESID 32 (L): HA 4.145 4.145 4.099 0.046 RESID 32 (L): CA 58.321 58.321 58.051 0.270 RESID 32 (L): CB 42.697 42.697 42.128 0.569 RESID 32 (L): H 8.705 8.705 8.129 0.576 RESID 33 (G): N 105.720 105.720 105.835 -0.115 RESID 33 (G): H 8.753 8.753 8.229 0.524 RESID 34 (T): N 118.370 118.370 119.180 -0.810 RESID 34 (T): HA 3.961 3.961 3.905 0.056 RESID 34 (T): CA 67.097 67.097 67.364 -0.267 RESID 34 (T): CB 68.869 68.869 68.720 0.149 RESID 34 (T): H 8.071 8.071 7.876 0.195 RESID 35 (V): N 122.170 122.170 121.609 0.561 RESID 35 (V): HA 3.609 3.609 3.777 -0.168 RESID 35 (V): CA 66.538 66.538 65.232 1.306 RESID 35 (V): CB 31.589 31.589 31.772 -0.183 RESID 35 (V): H 7.738 7.738 7.588 0.150 RESID 36 (M): N 118.620 118.620 119.244 -0.624 RESID 36 (M): HA 4.043 4.043 4.134 -0.091 RESID 36 (M): CA 59.594 59.594 58.834 0.760 RESID 36 (M): CB 31.850 31.850 32.541 -0.691 RESID 36 (M): H 8.559 8.559 8.679 -0.120 RESID 37 (R): N 118.920 118.920 118.539 0.381 RESID 37 (R): HA 4.798 4.798 4.160 0.638 RESID 37 (R): CA 59.518 59.518 59.176 0.342 RESID 37 (R): CB 30.189 30.189 29.853 0.336 RESID 37 (R): H 8.638 8.638 8.807 -0.169 RESID 38 (S): N 119.000 119.000 115.849 3.151 RESID 38 (S): HA 4.420 4.420 4.232 0.188 RESID 38 (S): CA 61.682 61.682 60.875 0.807 RESID 38 (S): CB 62.890 62.890 62.932 -0.042 RESID 38 (S): H 7.994 7.994 7.496 0.498 RESID 39 (L): N 120.790 120.790 121.686 -0.896 RESID 39 (L): HA 4.498 4.498 4.260 0.238 RESID 39 (L): CA 54.405 54.405 54.910 -0.505 RESID 39 (L): CB 41.979 41.979 42.002 -0.023 RESID 39 (L): H 7.426 7.426 7.474 -0.048 RESID 40 (G): N 106.830 106.830 107.740 -0.910 RESID 40 (G): CA 45.713 45.713 45.110 0.603 RESID 40 (G): H 7.896 7.896 7.821 0.075 RESID 41 (Q): N 118.330 118.330 119.263 -0.933 RESID 41 (Q): HA 4.503 4.503 4.534 -0.031 RESID 41 (Q): CA 54.585 54.585 54.292 0.293 RESID 41 (Q): CB 30.591 30.591 31.342 -0.751 RESID 41 (Q): H 7.865 7.865 7.711 0.154 RESID 42 (N): N 116.490 116.490 119.230 -2.740 RESID 42 (N): HA 5.214 5.214 4.990 0.224 RESID 42 (N): CA 51.351 51.351 50.509 0.842 RESID 42 (N): CB 39.402 39.402 38.056 1.346 RESID 42 (N): H 8.771 8.771 8.448 0.323 RESID 43 (P): HA 4.779 4.779 4.819 -0.040 RESID 43 (P): CA 62.475 62.475 62.666 -0.191 RESID 43 (P): CB 32.084 32.084 32.674 -0.590 RESID 44 (T): N 113.050 113.050 112.901 0.149 RESID 44 (T): HA 4.487 4.487 4.589 -0.102 RESID 44 (T): CA 60.565 60.565 60.070 0.495 RESID 44 (T): CB 71.260 71.260 71.434 -0.174 RESID 44 (T): H 8.808 8.808 8.278 0.530 RESID 45 (E): N 120.700 120.700 122.824 -2.124 RESID 45 (E): HA 4.001 4.001 4.002 -0.001 RESID 45 (E): CA 60.082 60.082 60.284 -0.202 RESID 45 (E): CB 29.129 29.129 29.055 0.074 RESID 45 (E): H 8.842 8.842 9.032 -0.190 RESID 46 (A): N 120.880 120.880 121.340 -0.460 RESID 46 (A): HA 4.125 4.125 4.159 -0.034 RESID 46 (A): CA 55.125 55.125 54.877 0.248 RESID 46 (A): CB 18.342 18.342 18.094 0.248 RESID 46 (A): H 8.305 8.305 8.328 -0.023 RESID 47 (E): N 118.780 118.780 119.593 -0.813 RESID 47 (E): HA 4.040 4.040 4.063 -0.023 RESID 47 (E): CA 59.144 59.144 59.169 -0.025 RESID 47 (E): CB 29.886 29.886 29.644 0.242 RESID 47 (E): H 7.736 7.736 7.520 0.216 RESID 48 (L): N 120.120 120.120 119.620 0.500 RESID 48 (L): HA 4.079 4.079 4.040 0.039 RESID 48 (L): CA 57.955 57.955 57.687 0.268 RESID 48 (L): CB 42.516 42.516 41.864 0.652 RESID 48 (L): H 8.169 8.169 7.799 0.370 RESID 49 (Q): N 118.390 118.390 119.505 -1.115 RESID 49 (Q): HA 3.849 3.849 3.919 -0.070 RESID 49 (Q): CA 58.676 58.676 59.341 -0.665 RESID 49 (Q): CB 28.341 28.341 28.165 0.176 RESID 49 (Q): H 8.235 8.235 8.356 -0.121 RESID 50 (D): N 120.090 120.090 120.187 -0.097 RESID 50 (D): HA 4.439 4.439 4.378 0.061 RESID 50 (D): CA 57.643 57.643 56.980 0.663 RESID 50 (D): CB 40.366 40.366 40.662 -0.296 RESID 50 (D): H 8.164 8.164 7.824 0.340 RESID 51 (M): N 119.330 119.330 119.136 0.194 RESID 51 (M): HA 4.021 4.021 4.102 -0.081 RESID 51 (M): CA 59.332 59.332 59.594 -0.262 RESID 51 (M): CB 33.713 33.713 33.231 0.482 RESID 51 (M): H 7.909 7.909 7.469 0.440 RESID 52 (I): N 118.080 118.080 117.952 0.128 RESID 52 (I): HA 3.581 3.581 3.648 -0.067 RESID 52 (I): CA 64.476 64.476 64.589 -0.113 RESID 52 (I): CB 37.177 37.177 37.495 -0.319 RESID 52 (I): H 7.767 7.767 8.332 -0.565 RESID 53 (N): N 117.980 117.980 118.303 -0.323 RESID 53 (N): HA 4.417 4.417 4.448 -0.031 RESID 53 (N): CA 55.988 55.988 56.032 -0.044 RESID 53 (N): CB 38.211 38.211 38.145 0.066 RESID 53 (N): H 8.669 8.669 8.617 0.052 RESID 54 (E): N 116.350 116.350 119.235 -2.885 RESID 54 (E): HA 4.066 4.066 4.114 -0.048 RESID 54 (E): CA 58.930 58.930 58.876 0.054 RESID 54 (E): CB 30.404 30.404 29.759 0.645 RESID 54 (E): H 7.566 7.566 7.875 -0.309 RESID 55 (V): N 110.520 110.520 116.639 -6.119 RESID 55 (V): HA 4.366 4.366 4.166 0.200 RESID 55 (V): CA 61.089 61.089 61.304 -0.215 RESID 55 (V): CB 33.088 33.088 32.239 0.849 RESID 55 (V): H 7.242 7.242 7.470 -0.228 RESID 56 (D): N 121.390 121.390 120.515 0.875 RESID 56 (D): HA 4.582 4.582 4.572 0.010 RESID 56 (D): CA 53.916 53.916 53.932 -0.016 RESID 56 (D): CB 40.588 40.588 40.367 0.221 RESID 56 (D): H 7.749 7.749 7.403 0.346 RESID 57 (A): N 131.640 131.640 130.016 1.624 RESID 57 (A): HA 4.247 4.247 4.256 -0.009 RESID 57 (A): CA 54.341 54.341 53.487 0.854 RESID 57 (A): CB 19.800 19.800 20.015 -0.215 RESID 57 (A): H 8.323 8.323 8.189 0.134 RESID 58 (D): N 114.000 114.000 116.231 -2.231 RESID 58 (D): HA 4.682 4.682 4.626 0.056 RESID 58 (D): CA 52.705 52.705 53.126 -0.420 RESID 58 (D): CB 39.931 39.931 40.535 -0.604 RESID 58 (D): H 8.240 8.240 7.983 0.257 RESID 59 (G): N 108.660 108.660 108.562 0.098 RESID 59 (G): CA 47.306 47.306 46.118 1.188 RESID 59 (G): H 7.635 7.635 8.483 -0.848 RESID 60 (N): N 118.730 118.730 119.478 -0.748 RESID 60 (N): HA 4.658 4.658 4.680 -0.022 RESID 60 (N): CA 52.805 52.805 52.154 0.651 RESID 60 (N): CB 37.716 37.716 38.784 -1.068 RESID 60 (N): H 8.184 8.184 9.043 -0.859 RESID 61 (G): N 113.430 113.430 109.723 3.707 RESID 61 (G): CA 45.753 45.753 46.033 -0.280 RESID 61 (G): H 10.605 10.605 9.116 1.489 RESID 62 (T): N 108.750 108.750 109.968 -1.218 RESID 62 (T): HA 4.874 4.874 4.905 -0.031 RESID 62 (T): CA 59.541 59.541 59.691 -0.151 RESID 62 (T): CB 72.168 72.168 72.368 -0.200 RESID 62 (T): H 7.699 7.699 8.298 -0.599 RESID 63 (I): N 123.510 123.510 122.991 0.519 RESID 63 (I): HA 5.160 5.160 4.622 0.538 RESID 63 (I): CA 59.959 59.959 60.410 -0.451 RESID 63 (I): CB 39.836 39.836 39.554 0.282 RESID 63 (I): H 8.823 8.823 8.065 0.758 RESID 64 (D): N 128.370 128.370 127.971 0.399 RESID 64 (D): HA 5.463 5.463 5.094 0.369 RESID 64 (D): CA 52.257 52.257 53.459 -1.202 RESID 64 (D): CB 42.416 42.416 42.322 0.094 RESID 64 (D): H 8.946 8.946 8.250 0.696 RESID 65 (F): N 118.870 118.870 124.013 -5.143 RESID 65 (F): HA 4.028 4.028 3.706 0.322 RESID 65 (F): CA 63.404 63.404 63.158 0.246 RESID 65 (F): CB 36.123 36.123 36.765 -0.642 RESID 65 (F): H 9.000 9.000 8.397 0.603 RESID 66 (P): HA 3.918 3.918 3.575 0.343 RESID 66 (P): CA 66.799 66.799 66.023 0.776 RESID 66 (P): CB 30.789 30.789 30.956 -0.167 RESID 67 (E): N 117.930 117.930 118.800 -0.870 RESID 67 (E): HA 4.088 4.088 3.930 0.158 RESID 67 (E): CA 58.965 58.965 59.272 -0.307 RESID 67 (E): CB 29.677 29.677 29.275 0.402 RESID 67 (E): H 8.185 8.185 7.653 0.532 RESID 68 (F): N 123.830 123.830 121.257 2.573 RESID 68 (F): HA 3.957 3.957 4.141 -0.184 RESID 68 (F): CA 61.439 61.439 60.754 0.685 RESID 68 (F): CB 40.429 40.429 38.962 1.466 RESID 68 (F): H 8.794 8.794 8.069 0.725 RESID 69 (L): N 119.410 119.410 119.550 -0.140 RESID 69 (L): HA 3.394 3.394 3.470 -0.076 RESID 69 (L): CA 58.042 58.042 57.863 0.179 RESID 69 (L): CB 41.246 41.246 41.152 0.094 RESID 69 (L): H 8.662 8.662 8.135 0.527 RESID 70 (T): N 115.700 115.700 115.286 0.414 RESID 70 (T): HA 3.783 3.783 3.745 0.038 RESID 70 (T): CA 66.623 66.623 66.733 -0.110 RESID 70 (T): CB 68.592 68.592 68.361 0.231 RESID 70 (T): H 7.744 7.744 7.704 0.040 RESID 71 (M): N 121.350 121.350 121.694 -0.344 RESID 71 (M): HA 3.889 3.889 3.877 0.012 RESID 71 (M): CA 58.859 58.859 59.336 -0.477 RESID 71 (M): CB 32.676 32.676 32.471 0.205 RESID 71 (M): H 7.622 7.622 7.378 0.244 RESID 72 (M): N 117.390 117.390 116.599 0.791 RESID 72 (M): HA 3.973 3.973 3.784 0.189 RESID 72 (M): CA 56.030 56.030 57.200 -1.170 RESID 72 (M): CB 30.934 30.934 31.085 -0.151 RESID 72 (M): H 8.066 8.066 7.449 0.617 RESID 73 (A): N 121.670 121.670 119.843 1.827 RESID 73 (A): HA 4.103 4.103 4.263 -0.160 RESID 73 (A): CA 54.517 54.517 53.530 0.987 RESID 73 (A): CB 18.381 18.381 18.642 -0.261 RESID 73 (A): H 8.276 8.276 7.542 0.734 RESID 74 (R): N 117.220 117.220 119.787 -2.567 RESID 74 (R): HA 4.113 4.113 3.947 0.166 RESID 74 (R): CA 58.327 58.327 58.507 -0.180 RESID 74 (R): CB 30.378 30.378 29.634 0.744 RESID 74 (R): H 7.539 7.539 7.765 -0.226 RESID 75 (K): N 119.120 119.120 119.451 -0.331 RESID 75 (K): HA 4.261 4.261 4.150 0.111 RESID 75 (K): CA 56.990 56.990 59.111 -2.121 RESID 75 (K): CB 32.412 32.412 31.920 0.492 RESID 75 (K): H 7.833 7.833 7.361 0.472 RESID 76 (M): N 118.860 118.860 117.162 1.698 RESID 76 (M): HA 4.370 4.370 4.259 0.111 RESID 76 (M): CA 56.700 56.700 57.809 -1.109 RESID 76 (M): CB 32.981 32.981 33.138 -0.157 RESID 76 (M): H 8.000 8.000 7.656 0.344 RESID 77 (K): N 120.200 120.200 115.535 4.665 RESID 77 (K): HA 4.352 4.352 4.288 0.064 RESID 77 (K): CA 56.709 56.709 56.593 0.116 RESID 77 (K): CB 33.138 33.138 33.441 -0.302 RESID 77 (K): H 7.866 7.866 7.646 0.220 RESID 78 (D): N 121.430 121.430 116.709 4.721 RESID 78 (D): HA 4.691 4.691 4.710 -0.019 RESID 78 (D): CA 54.771 54.771 53.795 0.976 RESID 78 (D): CB 41.222 41.222 43.555 -2.333 RESID 78 (D): H 8.250 8.250 7.876 0.374 RESID 79 (T): N 114.390 114.390 111.534 2.856 RESID 79 (T): HA 4.337 4.337 4.620 -0.283 RESID 79 (T): CA 62.349 62.349 61.680 0.669 RESID 79 (T): CB 69.875 69.875 69.824 0.051 RESID 79 (T): H 8.093 8.093 8.200 -0.107 RESID 80 (D): N 123.460 123.460 123.338 0.122 RESID 80 (D): HA 4.721 4.721 4.709 0.012 RESID 80 (D): CA 54.655 54.655 54.966 -0.311 RESID 80 (D): CB 41.416 41.416 40.713 0.703 RESID 80 (D): H 8.455 8.455 8.695 -0.240 RESID 81 (S): N 117.440 117.440 115.292 2.148 RESID 81 (S): HA 4.455 4.455 4.335 0.120 RESID 81 (S): CA 59.571 59.571 59.859 -0.288 RESID 81 (S): CB 63.825 63.825 62.463 1.362 RESID 81 (S): H 8.505 8.505 8.545 -0.040 RESID 82 (E): N 122.380 122.380 122.602 -0.222 RESID 82 (E): HA 4.185 4.185 3.975 0.210 RESID 82 (E): CA 58.800 58.800 59.725 -0.925 RESID 82 (E): CB 29.660 29.660 29.223 0.437 RESID 82 (E): H 8.508 8.508 7.739 0.769 RESID 83 (E): N 119.670 119.670 118.249 1.421 RESID 83 (E): HA 4.085 4.085 4.061 0.024 RESID 83 (E): CA 59.576 59.576 59.508 0.068 RESID 83 (E): CB 29.410 29.410 29.220 0.190 RESID 83 (E): H 8.297 8.297 7.751 0.546 RESID 84 (E): N 118.700 118.700 119.934 -1.234 RESID 84 (E): HA 4.135 4.135 4.130 0.005 RESID 84 (E): CA 59.523 59.523 59.475 0.048 RESID 84 (E): CB 29.607 29.607 29.291 0.316 RESID 84 (E): H 8.218 8.218 7.494 0.724 RESID 85 (I): N 121.500 121.500 120.109 1.391 RESID 85 (I): HA 3.981 3.981 3.790 0.191 RESID 85 (I): CA 64.941 64.941 66.045 -1.104 RESID 85 (I): CB 37.484 37.484 37.687 -0.203 RESID 85 (I): H 7.980 7.980 8.279 -0.299 RESID 86 (R): N 121.710 121.710 118.654 3.056 RESID 86 (R): HA 4.186 4.186 4.242 -0.056 RESID 86 (R): CA 60.202 60.202 59.733 0.469 RESID 86 (R): CB 30.026 30.026 30.195 -0.169 RESID 86 (R): H 8.471 8.471 7.861 0.610 RESID 87 (E): N 118.710 118.710 119.680 -0.970 RESID 87 (E): HA 4.179 4.179 4.211 -0.032 RESID 87 (E): CA 58.995 58.995 58.637 0.358 RESID 87 (E): CB 29.201 29.201 29.476 -0.275 RESID 87 (E): H 8.211 8.211 7.951 0.260 RESID 88 (A): N 121.910 121.910 122.452 -0.542 RESID 88 (A): HA 4.180 4.180 4.181 -0.001 RESID 88 (A): CA 55.275 55.275 55.450 -0.175 RESID 88 (A): CB 17.936 17.936 18.527 -0.591 RESID 88 (A): H 8.037 8.037 8.904 -0.867 RESID 89 (F): N 118.790 118.790 119.273 -0.483 RESID 89 (F): HA 3.188 3.188 3.798 -0.610 RESID 89 (F): CA 62.283 62.283 61.469 0.814 RESID 89 (F): CB 39.238 39.238 39.113 0.125 RESID 89 (F): H 8.623 8.623 8.032 0.591 RESID 90 (R): N 115.890 115.890 119.436 -3.546 RESID 90 (R): HA 3.906 3.906 4.154 -0.248 RESID 90 (R): CA 58.950 58.950 59.662 -0.712 RESID 90 (R): CB 30.414 30.414 30.103 0.311 RESID 90 (R): H 7.775 7.775 7.781 -0.006 RESID 91 (V): N 118.320 118.320 117.260 1.060 RESID 91 (V): HA 3.515 3.515 3.781 -0.266 RESID 91 (V): CA 65.726 65.726 64.829 0.897 RESID 91 (V): CB 31.579 31.579 31.507 0.072 RESID 91 (V): H 7.538 7.538 7.369 0.169 RESID 92 (F): N 115.750 115.750 116.992 -1.242 RESID 92 (F): HA 4.247 4.247 4.159 0.088 RESID 92 (F): CA 60.241 60.241 60.862 -0.621 RESID 92 (F): CB 40.951 40.951 39.283 1.668 RESID 92 (F): H 7.381 7.381 7.908 -0.527 RESID 93 (D): N 116.590 116.590 118.350 -1.760 RESID 93 (D): HA 4.590 4.590 4.714 -0.124 RESID 93 (D): CA 52.466 52.466 52.944 -0.478 RESID 93 (D): CB 38.478 38.478 39.571 -1.093 RESID 93 (D): H 7.900 7.900 8.038 -0.138 RESID 94 (K): N 126.160 126.160 125.257 0.903 RESID 94 (K): HA 3.945 3.945 3.985 -0.040 RESID 94 (K): CA 59.072 59.072 58.507 0.565 RESID 94 (K): CB 32.589 32.589 32.730 -0.141 RESID 94 (K): H 7.790 7.790 7.900 -0.110 RESID 95 (D): N 114.060 114.060 116.305 -2.245 RESID 95 (D): HA 4.579 4.579 4.497 0.082 RESID 95 (D): CA 53.120 53.120 54.861 -1.740 RESID 95 (D): CB 40.043 40.043 40.696 -0.653 RESID 95 (D): H 8.237 8.237 8.957 -0.720 RESID 96 (G): N 109.410 109.410 108.068 1.342 RESID 96 (G): CA 47.263 47.263 45.885 1.378 RESID 96 (G): H 7.839 7.839 8.577 -0.738 RESID 97 (N): N 119.630 119.630 120.238 -0.608 RESID 97 (N): HA 4.659 4.659 4.665 -0.006 RESID 97 (N): CA 52.681 52.681 52.839 -0.158 RESID 97 (N): CB 38.311 38.311 38.765 -0.454 RESID 97 (N): H 8.377 8.377 8.337 0.040 RESID 98 (G): N 112.970 112.970 107.333 5.637 RESID 98 (G): CA 45.183 45.183 45.647 -0.464 RESID 98 (G): H 10.687 10.687 8.627 2.060 RESID 99 (Y): N 116.080 116.080 118.561 -2.481 RESID 99 (Y): HA 5.065 5.065 5.200 -0.135 RESID 99 (Y): CA 56.198 56.198 57.145 -0.947 RESID 99 (Y): CB 43.110 43.110 42.005 1.105 RESID 99 (Y): H 7.671 7.671 8.564 -0.893 RESID 100 (I): N 127.320 127.320 124.069 3.251 RESID 100 (I): HA 4.780 4.780 4.564 0.216 RESID 100 (I): CA 60.731 60.731 60.414 0.317 RESID 100 (I): CB 39.050 39.050 39.235 -0.185 RESID 100 (I): H 10.163 10.163 8.899 1.264 RESID 101 (S): N 123.810 123.810 122.698 1.112 RESID 101 (S): HA 4.898 4.898 4.875 0.023 RESID 101 (S): CA 55.840 55.840 56.078 -0.238 RESID 101 (S): CB 66.799 66.799 66.157 0.642 RESID 101 (S): H 8.970 8.970 8.113 0.857 RESID 102 (A): N 123.130 123.130 123.591 -0.461 RESID 102 (A): HA 3.927 3.927 3.989 -0.062 RESID 102 (A): CA 56.023 56.023 55.303 0.720 RESID 102 (A): CB 18.139 18.139 18.400 -0.261 RESID 102 (A): H 9.269 9.269 8.935 0.334 RESID 103 (A): N 118.460 118.460 120.636 -2.176 RESID 103 (A): HA 4.058 4.058 4.099 -0.041 RESID 103 (A): CA 55.250 55.250 54.797 0.453 RESID 103 (A): CB 18.492 18.492 18.115 0.377 RESID 103 (A): H 8.294 8.294 8.453 -0.159 RESID 104 (E): N 120.070 120.070 119.047 1.023 RESID 104 (E): HA 4.073 4.073 4.023 0.050 RESID 104 (E): CA 59.567 59.567 59.116 0.451 RESID 104 (E): CB 29.262 29.262 29.507 -0.245 RESID 104 (E): H 7.939 7.939 7.722 0.217 RESID 105 (L): N 120.990 120.990 120.109 0.881 RESID 105 (L): HA 4.133 4.133 4.094 0.039 RESID 105 (L): CA 58.618 58.618 58.502 0.116 RESID 105 (L): CB 42.210 42.210 41.989 0.221 RESID 105 (L): H 8.534 8.534 7.564 0.970 RESID 106 (R): N 117.580 117.580 118.240 -0.660 RESID 106 (R): HA 3.832 3.832 4.018 -0.186 RESID 106 (R): CA 60.041 60.041 59.664 0.377 RESID 106 (R): CB 30.648 30.648 29.998 0.650 RESID 106 (R): H 8.667 8.667 7.838 0.829 RESID 107 (H): N 118.880 118.880 119.666 -0.786 RESID 107 (H): HA 4.338 4.338 4.322 0.016 RESID 107 (H): CA 59.771 59.771 58.965 0.806 RESID 107 (H): CB 30.491 30.491 29.650 0.841 RESID 107 (H): H 8.071 8.071 7.789 0.282 RESID 108 (V): N 119.170 119.170 119.129 0.041 RESID 108 (V): HA 3.556 3.556 3.444 0.112 RESID 108 (V): CA 66.580 66.580 66.423 0.157 RESID 108 (V): CB 31.920 31.920 31.432 0.488 RESID 108 (V): H 8.107 8.107 7.652 0.455 RESID 109 (M): N 116.290 116.290 117.967 -1.677 RESID 109 (M): HA 4.326 4.326 4.106 0.220 RESID 109 (M): CA 57.824 57.824 59.459 -1.635 RESID 109 (M): CB 31.052 31.052 32.545 -1.493 RESID 109 (M): H 8.280 8.280 7.946 0.334 RESID 110 (T): N 115.190 115.190 116.785 -1.595 RESID 110 (T): HA 4.166 4.166 4.208 -0.042 RESID 110 (T): CA 66.182 66.182 66.857 -0.675 RESID 110 (T): CB 68.951 68.951 68.701 0.250 RESID 110 (T): H 8.244 8.244 7.939 0.305 RESID 111 (N): N 122.310 122.310 119.747 2.563 RESID 111 (N): HA 4.502 4.502 4.520 -0.018 RESID 111 (N): CA 55.931 55.931 55.553 0.378 RESID 111 (N): CB 38.585 38.585 38.108 0.477 RESID 111 (N): H 7.904 7.904 7.862 0.042 RESID 112 (L): N 118.850 118.850 118.278 0.572 RESID 112 (L): HA 4.354 4.354 4.497 -0.143 RESID 112 (L): CA 55.274 55.274 54.597 0.677 RESID 112 (L): CB 42.218 42.218 41.737 0.481 RESID 112 (L): H 7.873 7.873 7.334 0.539 RESID 113 (G): N 106.700 106.700 107.752 -1.052 RESID 113 (G): CA 45.596 45.596 45.243 0.353 RESID 113 (G): H 7.844 7.844 7.804 0.040 RESID 114 (E): N 120.140 120.140 121.123 -0.983 RESID 114 (E): HA 4.459 4.459 4.520 -0.061 RESID 114 (E): CA 55.046 55.046 55.518 -0.472 RESID 114 (E): CB 30.469 30.469 31.685 -1.216 RESID 114 (E): H 7.946 7.946 7.757 0.189 RESID 115 (K): N 124.130 124.130 123.074 1.056 RESID 115 (K): HA 4.394 4.394 4.583 -0.189 RESID 115 (K): CA 55.794 55.794 55.985 -0.191 RESID 115 (K): CB 32.191 32.191 33.715 -1.524 RESID 115 (K): H 8.646 8.646 8.516 0.130 RESID 116 (L): N 124.840 124.840 125.072 -0.232 RESID 116 (L): HA 4.793 4.793 4.807 -0.014 RESID 116 (L): CA 54.127 54.127 53.011 1.116 RESID 116 (L): CB 44.934 44.934 43.780 1.154 RESID 116 (L): H 8.097 8.097 8.252 -0.155 RESID 117 (T): N 114.690 114.690 110.836 3.854 RESID 117 (T): HA 4.492 4.492 4.545 -0.053 RESID 117 (T): CA 60.751 60.751 60.839 -0.088 RESID 117 (T): CB 71.303 71.303 71.178 0.125 RESID 117 (T): H 9.252 9.252 7.930 1.322 RESID 118 (D): N 121.130 121.130 122.558 -1.428 RESID 118 (D): HA 4.232 4.232 4.364 -0.132 RESID 118 (D): CA 58.080 58.080 57.681 0.399 RESID 118 (D): CB 39.870 39.870 40.383 -0.513 RESID 118 (D): H 8.936 8.936 8.949 -0.013 RESID 119 (E): N 119.110 119.110 119.251 -0.141 RESID 119 (E): HA 4.117 4.117 4.080 0.037 RESID 119 (E): CA 60.043 60.043 59.581 0.462 RESID 119 (E): CB 29.135 29.135 29.159 -0.024 RESID 119 (E): H 8.715 8.715 8.794 -0.079 RESID 120 (E): N 120.680 120.680 119.552 1.128 RESID 120 (E): HA 4.062 4.062 4.155 -0.093 RESID 120 (E): CA 59.138 59.138 59.022 0.116 RESID 120 (E): CB 30.420 30.420 29.549 0.871 RESID 120 (E): H 7.809 7.809 7.548 0.261 RESID 121 (V): N 120.660 120.660 119.757 0.903 RESID 121 (V): HA 3.637 3.637 3.631 0.006 RESID 121 (V): CA 67.003 67.003 67.469 -0.466 RESID 121 (V): CB 31.463 31.463 31.884 -0.421 RESID 121 (V): H 8.079 8.079 7.982 0.097 RESID 122 (D): N 119.590 119.590 120.320 -0.730 RESID 122 (D): HA 4.349 4.349 4.335 0.014 RESID 122 (D): CA 57.718 57.718 57.725 -0.007 RESID 122 (D): CB 40.593 40.593 40.748 -0.155 RESID 122 (D): H 8.124 8.124 8.607 -0.483 RESID 123 (E): N 119.760 119.760 119.461 0.299 RESID 123 (E): HA 4.051 4.051 3.991 0.060 RESID 123 (E): CA 59.144 59.144 59.003 0.141 RESID 123 (E): CB 29.161 29.161 29.573 -0.412 RESID 123 (E): H 8.034 8.034 8.256 -0.222 RESID 124 (M): N 119.580 119.580 120.712 -1.132 RESID 124 (M): HA 4.024 4.024 4.133 -0.109 RESID 124 (M): CA 59.353 59.353 59.161 0.192 RESID 124 (M): CB 33.497 33.497 32.779 0.718 RESID 124 (M): H 7.871 7.871 7.511 0.360 RESID 125 (I): N 118.210 118.210 119.457 -1.247 RESID 125 (I): HA 3.524 3.524 3.655 -0.131 RESID 125 (I): CA 63.855 63.855 65.165 -1.310 RESID 125 (I): CB 36.457 36.457 37.075 -0.618 RESID 125 (I): H 7.953 7.953 7.671 0.282 RESID 126 (R): N 118.420 118.420 120.134 -1.714 RESID 126 (R): HA 4.038 4.038 3.948 0.090 RESID 126 (R): CA 59.809 59.809 59.466 0.343 RESID 126 (R): CB 30.311 30.311 30.412 -0.101 RESID 126 (R): H 8.228 8.228 7.834 0.394 RESID 127 (E): N 115.830 115.830 117.255 -1.425 RESID 127 (E): HA 4.026 4.026 4.186 -0.160 RESID 127 (E): CA 58.489 58.489 58.491 -0.002 RESID 127 (E): CB 29.435 29.435 30.035 -0.600 RESID 127 (E): H 7.950 7.950 8.042 -0.092 RESID 128 (A): N 119.010 119.010 119.552 -0.542 RESID 128 (A): HA 4.444 4.444 4.219 0.225 RESID 128 (A): CA 52.125 52.125 52.530 -0.405 RESID 128 (A): CB 21.322 21.322 19.688 1.634 RESID 128 (A): H 7.386 7.386 7.739 -0.353 RESID 129 (D): N 117.790 117.790 119.043 -1.253 RESID 129 (D): HA 4.516 4.516 4.523 -0.007 RESID 129 (D): CA 54.190 54.190 54.520 -0.330 RESID 129 (D): CB 40.587 40.587 40.061 0.526 RESID 129 (D): H 7.913 7.913 7.813 0.100 RESID 130 (I): N 127.770 127.770 125.169 2.601 RESID 130 (I): HA 3.938 3.938 4.053 -0.115 RESID 130 (I): CA 63.431 63.431 62.677 0.754 RESID 130 (I): CB 38.748 38.748 38.606 0.142 RESID 130 (I): H 8.332 8.332 8.214 0.118 RESID 131 (D): N 116.680 116.680 119.497 -2.817 RESID 131 (D): HA 4.493 4.493 4.502 -0.009 RESID 131 (D): CA 53.734 53.734 54.673 -0.939 RESID 131 (D): CB 40.062 40.062 41.297 -1.234 RESID 131 (D): H 8.371 8.371 8.951 -0.580 RESID 132 (G): N 108.680 108.680 108.646 0.034 RESID 132 (G): CA 47.587 47.587 45.321 2.266 RESID 132 (G): H 7.636 7.636 8.489 -0.853 RESID 133 (D): N 120.930 120.930 120.946 -0.016 RESID 133 (D): HA 4.530 4.530 4.559 -0.029 RESID 133 (D): CA 53.845 53.845 53.610 0.235 RESID 133 (D): CB 40.322 40.322 40.848 -0.526 RESID 133 (D): H 8.378 8.378 8.998 -0.620 RESID 134 (G): N 112.990 112.990 108.770 4.220 RESID 134 (G): CA 45.855 45.855 45.458 0.397 RESID 134 (G): H 10.401 10.401 9.029 1.372 RESID 135 (Q): N 115.490 115.490 117.575 -2.085 RESID 135 (Q): HA 4.887 4.887 4.673 0.214 RESID 135 (Q): CA 53.289 53.289 54.052 -0.763 RESID 135 (Q): CB 32.515 32.515 33.495 -0.980 RESID 135 (Q): H 8.007 8.007 8.554 -0.547 RESID 136 (V): N 125.480 125.480 122.502 2.978 RESID 136 (V): HA 5.213 5.213 4.648 0.565 RESID 136 (V): CA 61.784 61.784 61.968 -0.184 RESID 136 (V): CB 33.839 33.839 32.466 1.373 RESID 136 (V): H 9.167 9.167 8.046 1.121 RESID 137 (N): N 129.140 129.140 125.460 3.680 RESID 137 (N): HA 5.288 5.288 5.022 0.266 RESID 137 (N): CA 51.176 51.176 50.648 0.528 RESID 137 (N): CB 38.446 38.446 39.724 -1.278 RESID 137 (N): H 9.576 9.576 8.515 1.061 RESID 138 (Y): N 118.600 118.600 120.483 -1.883 RESID 138 (Y): HA 3.456 3.456 4.061 -0.605 RESID 138 (Y): CA 62.842 62.842 63.903 -1.061 RESID 138 (Y): CB 37.805 37.805 38.093 -0.288 RESID 138 (Y): H 8.464 8.464 8.644 -0.180 RESID 139 (E): N 118.470 118.470 119.090 -0.620 RESID 139 (E): HA 3.686 3.686 3.906 -0.220 RESID 139 (E): CA 60.456 60.456 60.553 -0.097 RESID 139 (E): CB 29.008 29.008 28.957 0.051 RESID 139 (E): H 8.152 8.152 8.950 -0.798 RESID 140 (E): N 119.970 119.970 120.035 -0.065 RESID 140 (E): HA 4.025 4.025 4.079 -0.054 RESID 140 (E): CA 58.655 58.655 59.002 -0.347 RESID 140 (E): CB 29.868 29.868 29.482 0.386 RESID 140 (E): H 8.815 8.815 8.197 0.618 RESID 141 (F): N 124.860 124.860 121.365 3.495 RESID 141 (F): HA 4.000 4.000 4.199 -0.199 RESID 141 (F): CA 61.733 61.733 61.281 0.452 RESID 141 (F): CB 40.089 40.089 39.346 0.743 RESID 141 (F): H 8.927 8.927 8.695 0.232 RESID 142 (V): N 119.400 119.400 118.663 0.737 RESID 142 (V): HA 3.152 3.152 3.494 -0.342 RESID 142 (V): CA 67.139 67.139 65.390 1.749 RESID 142 (V): CB 31.622 31.622 31.136 0.486 RESID 142 (V): H 8.635 8.635 8.775 -0.140 RESID 143 (Q): N 118.420 118.420 118.711 -0.291 RESID 143 (Q): HA 3.902 3.902 3.995 -0.093 RESID 143 (Q): CA 58.894 58.894 58.299 0.595 RESID 143 (Q): CB 28.186 28.186 28.449 -0.263 RESID 143 (Q): H 7.516 7.516 7.681 -0.165 RESID 144 (M): N 119.410 119.410 115.677 3.733 RESID 144 (M): HA 4.113 4.113 4.217 -0.104 RESID 144 (M): CA 58.360 58.360 56.938 1.422 RESID 144 (M): CB 33.188 33.188 32.371 0.817 RESID 144 (M): H 7.867 7.867 7.659 0.208 RESID 145 (M): N 114.770 114.770 116.206 -1.436 RESID 145 (M): HA 4.263 4.263 4.253 0.010 RESID 145 (M): CA 55.607 55.607 58.224 -2.618 RESID 145 (M): CB 32.224 32.224 32.797 -0.573 RESID 145 (M): H 7.796 7.796 7.403 0.393 RESID 146 (T): N 111.500 111.500 116.261 -4.761 RESID 146 (T): HA 4.325 4.325 4.187 0.138 RESID 146 (T): CA 62.420 62.420 62.630 -0.210 RESID 146 (T): CB 70.327 70.327 66.654 3.672 RESID 146 (T): H 7.591 7.591 7.718 -0.127 RESID 147 (A): N 127.110 127.110 124.272 2.838 RESID 147 (A): HA 4.319 4.319 4.547 -0.228 RESID 147 (A): CA 52.991 52.991 50.884 2.107 RESID 147 (A): CB 19.162 19.162 20.887 -1.725 RESID 147 (A): H 7.827 7.827 7.912 -0.085 N HA C CA CB H RESID 3 (Q): 1.108 0.279 ----- -1.506 1.157 0.507 RESID 4 (L): 3.148 0.237 ----- -0.157 0.563 0.475 RESID 5 (T): 1.516 -0.058 ----- 0.372 -0.688 0.841 RESID 6 (E): -2.428 0.004 ----- 0.607 0.011 0.004 RESID 7 (E): 1.567 0.044 ----- 0.816 0.233 0.072 RESID 8 (Q): 0.739 -0.012 ----- 0.049 0.868 0.356 RESID 9 (I): 0.071 0.023 ----- 1.533 0.229 0.946 RESID 10 (A): 0.508 0.247 ----- 0.263 0.165 0.347 RESID 11 (E): 0.332 0.113 ----- 0.277 -0.243 0.408 RESID 12 (F): 3.276 0.288 ----- 1.378 -0.842 1.391 RESID 13 (K): 1.885 -0.062 ----- -0.267 -0.218 0.880 RESID 14 (E): 1.524 0.046 ----- 0.057 -0.144 0.103 RESID 15 (A): 1.092 0.080 ----- 0.486 -0.232 0.425 RESID 16 (F): -0.376 -0.658 ----- 1.460 0.612 0.278 RESID 17 (S): -0.987 0.149 ----- 0.190 0.625 0.059 RESID 18 (L): 0.980 0.061 ----- -0.342 -0.384 -0.049 RESID 19 (F): -0.929 0.097 ----- -0.794 2.731 -0.219 RESID 20 (D): -0.941 0.007 ----- -0.311 -0.107 0.460 RESID 21 (K): -0.185 0.043 ----- -0.379 0.184 -0.151 RESID 22 (D): -3.541 0.153 ----- -2.797 -1.126 -0.733 RESID 23 (G): 1.742 ----- ----- 1.243 ----- -0.223 RESID 24 (D): 0.731 -0.073 ----- 1.126 0.438 0.388 RESID 25 (G): 4.227 ----- ----- -0.203 ----- 2.367 RESID 26 (T): 2.175 0.086 ----- 0.073 0.194 -0.445 RESID 27 (I): 3.052 0.393 ----- 0.446 -0.153 1.528 RESID 28 (T): -0.270 -0.179 ----- -0.581 0.844 -0.638 RESID 29 (T): -1.642 -0.035 ----- -0.314 -0.799 0.291 RESID 30 (K): -0.111 0.172 ----- -0.189 0.604 -0.638 RESID 31 (E): 2.218 0.028 ----- 0.184 0.161 0.244 RESID 32 (L): -0.443 0.046 ----- 0.270 0.569 0.576 RESID 33 (G): -0.115 ----- ----- ----- ----- 0.524 RESID 34 (T): -0.810 0.056 ----- -0.267 0.149 0.195 RESID 35 (V): 0.561 -0.168 ----- 1.306 -0.183 0.150 RESID 36 (M): -0.624 -0.091 ----- 0.760 -0.691 -0.120 RESID 37 (R): 0.381 0.638 ----- 0.342 0.336 -0.169 RESID 38 (S): 3.151 0.188 ----- 0.807 -0.042 0.498 RESID 39 (L): -0.896 0.238 ----- -0.505 -0.023 -0.048 RESID 40 (G): -0.910 ----- ----- 0.603 ----- 0.075 RESID 41 (Q): -0.933 -0.031 ----- 0.293 -0.751 0.154 RESID 42 (N): -2.740 0.224 ----- 0.842 1.346 0.323 RESID 43 (P): ----- -0.040 ----- -0.191 -0.590 ----- RESID 44 (T): 0.149 -0.102 ----- 0.495 -0.174 0.530 RESID 45 (E): -2.124 -0.001 ----- -0.202 0.074 -0.190 RESID 46 (A): -0.460 -0.034 ----- 0.248 0.248 -0.023 RESID 47 (E): -0.813 -0.023 ----- -0.025 0.242 0.216 RESID 48 (L): 0.500 0.039 ----- 0.268 0.652 0.370 RESID 49 (Q): -1.115 -0.070 ----- -0.665 0.176 -0.121 RESID 50 (D): -0.097 0.061 ----- 0.663 -0.296 0.340 RESID 51 (M): 0.194 -0.081 ----- -0.262 0.482 0.440 RESID 52 (I): 0.128 -0.067 ----- -0.113 -0.319 -0.565 RESID 53 (N): -0.323 -0.031 ----- -0.044 0.066 0.052 RESID 54 (E): -2.885 -0.048 ----- 0.054 0.645 -0.309 RESID 55 (V): -6.119 0.200 ----- -0.215 0.849 -0.228 RESID 56 (D): 0.875 0.010 ----- -0.016 0.221 0.346 RESID 57 (A): 1.624 -0.009 ----- 0.854 -0.215 0.134 RESID 58 (D): -2.231 0.056 ----- -0.420 -0.604 0.257 RESID 59 (G): 0.098 ----- ----- 1.188 ----- -0.848 RESID 60 (N): -0.748 -0.022 ----- 0.651 -1.068 -0.859 RESID 61 (G): 3.707 ----- ----- -0.280 ----- 1.489 RESID 62 (T): -1.218 -0.031 ----- -0.151 -0.200 -0.599 RESID 63 (I): 0.519 0.538 ----- -0.451 0.282 0.758 RESID 64 (D): 0.399 0.369 ----- -1.202 0.094 0.696 RESID 65 (F): -5.143 0.322 ----- 0.246 -0.642 0.603 RESID 66 (P): ----- 0.343 ----- 0.776 -0.167 ----- RESID 67 (E): -0.870 0.158 ----- -0.307 0.402 0.532 RESID 68 (F): 2.573 -0.184 ----- 0.685 1.466 0.725 RESID 69 (L): -0.140 -0.076 ----- 0.179 0.094 0.527 RESID 70 (T): 0.414 0.038 ----- -0.110 0.231 0.040 RESID 71 (M): -0.344 0.012 ----- -0.477 0.205 0.244 RESID 72 (M): 0.791 0.189 ----- -1.170 -0.151 0.617 RESID 73 (A): 1.827 -0.160 ----- 0.987 -0.261 0.734 RESID 74 (R): -2.567 0.166 ----- -0.180 0.744 -0.226 RESID 75 (K): -0.331 0.111 ----- -2.121 0.492 0.472 RESID 76 (M): 1.698 0.111 ----- -1.109 -0.157 0.344 RESID 77 (K): 4.665 0.064 ----- 0.116 -0.302 0.220 RESID 78 (D): 4.721 -0.019 ----- 0.976 -2.333 0.374 RESID 79 (T): 2.856 -0.283 ----- 0.669 0.051 -0.107 RESID 80 (D): 0.122 0.012 ----- -0.311 0.703 -0.240 RESID 81 (S): 2.148 0.120 ----- -0.288 1.362 -0.040 RESID 82 (E): -0.222 0.210 ----- -0.925 0.437 0.769 RESID 83 (E): 1.421 0.024 ----- 0.068 0.190 0.546 RESID 84 (E): -1.234 0.005 ----- 0.048 0.316 0.724 RESID 85 (I): 1.391 0.191 ----- -1.104 -0.203 -0.299 RESID 86 (R): 3.056 -0.056 ----- 0.469 -0.169 0.610 RESID 87 (E): -0.970 -0.032 ----- 0.358 -0.275 0.260 RESID 88 (A): -0.542 -0.001 ----- -0.175 -0.591 -0.867 RESID 89 (F): -0.483 -0.610 ----- 0.814 0.125 0.591 RESID 90 (R): -3.546 -0.248 ----- -0.712 0.311 -0.006 RESID 91 (V): 1.060 -0.266 ----- 0.897 0.072 0.169 RESID 92 (F): -1.242 0.088 ----- -0.621 1.668 -0.527 RESID 93 (D): -1.760 -0.124 ----- -0.478 -1.093 -0.138 RESID 94 (K): 0.903 -0.040 ----- 0.565 -0.141 -0.110 RESID 95 (D): -2.245 0.082 ----- -1.740 -0.653 -0.720 RESID 96 (G): 1.342 ----- ----- 1.378 ----- -0.738 RESID 97 (N): -0.608 -0.006 ----- -0.158 -0.454 0.040 RESID 98 (G): 5.637 ----- ----- -0.464 ----- 2.060 RESID 99 (Y): -2.481 -0.135 ----- -0.947 1.105 -0.893 RESID 100 (I): 3.251 0.216 ----- 0.317 -0.185 1.264 RESID 101 (S): 1.112 0.023 ----- -0.238 0.642 0.857 RESID 102 (A): -0.461 -0.062 ----- 0.720 -0.261 0.334 RESID 103 (A): -2.176 -0.041 ----- 0.453 0.377 -0.159 RESID 104 (E): 1.023 0.050 ----- 0.451 -0.245 0.217 RESID 105 (L): 0.881 0.039 ----- 0.116 0.221 0.970 RESID 106 (R): -0.660 -0.186 ----- 0.377 0.650 0.829 RESID 107 (H): -0.786 0.016 ----- 0.806 0.841 0.282 RESID 108 (V): 0.041 0.112 ----- 0.157 0.488 0.455 RESID 109 (M): -1.677 0.220 ----- -1.635 -1.493 0.334 RESID 110 (T): -1.595 -0.042 ----- -0.675 0.250 0.305 RESID 111 (N): 2.563 -0.018 ----- 0.378 0.477 0.042 RESID 112 (L): 0.572 -0.143 ----- 0.677 0.481 0.539 RESID 113 (G): -1.052 ----- ----- 0.353 ----- 0.040 RESID 114 (E): -0.983 -0.061 ----- -0.472 -1.216 0.189 RESID 115 (K): 1.056 -0.189 ----- -0.191 -1.524 0.130 RESID 116 (L): -0.232 -0.014 ----- 1.116 1.154 -0.155 RESID 117 (T): 3.854 -0.053 ----- -0.088 0.125 1.322 RESID 118 (D): -1.428 -0.132 ----- 0.399 -0.513 -0.013 RESID 119 (E): -0.141 0.037 ----- 0.462 -0.024 -0.079 RESID 120 (E): 1.128 -0.093 ----- 0.116 0.871 0.261 RESID 121 (V): 0.903 0.006 ----- -0.466 -0.421 0.097 RESID 122 (D): -0.730 0.014 ----- -0.007 -0.155 -0.483 RESID 123 (E): 0.299 0.060 ----- 0.141 -0.412 -0.222 RESID 124 (M): -1.132 -0.109 ----- 0.192 0.718 0.360 RESID 125 (I): -1.247 -0.131 ----- -1.310 -0.618 0.282 RESID 126 (R): -1.714 0.090 ----- 0.343 -0.101 0.394 RESID 127 (E): -1.425 -0.160 ----- -0.002 -0.600 -0.092 RESID 128 (A): -0.542 0.225 ----- -0.405 1.634 -0.353 RESID 129 (D): -1.253 -0.007 ----- -0.330 0.526 0.100 RESID 130 (I): 2.601 -0.115 ----- 0.754 0.142 0.118 RESID 131 (D): -2.817 -0.009 ----- -0.939 -1.234 -0.580 RESID 132 (G): 0.034 ----- ----- 2.266 ----- -0.853 RESID 133 (D): -0.016 -0.029 ----- 0.235 -0.526 -0.620 RESID 134 (G): 4.220 ----- ----- 0.397 ----- 1.372 RESID 135 (Q): -2.085 0.214 ----- -0.763 -0.980 -0.547 RESID 136 (V): 2.978 0.565 ----- -0.184 1.373 1.121 RESID 137 (N): 3.680 0.266 ----- 0.528 -1.278 1.061 RESID 138 (Y): -1.883 -0.605 ----- -1.061 -0.288 -0.180 RESID 139 (E): -0.620 -0.220 ----- -0.097 0.051 -0.798 RESID 140 (E): -0.065 -0.054 ----- -0.347 0.386 0.618 RESID 141 (F): 3.495 -0.199 ----- 0.452 0.743 0.232 RESID 142 (V): 0.737 -0.342 ----- 1.749 0.486 -0.140 RESID 143 (Q): -0.291 -0.093 ----- 0.595 -0.263 -0.165 RESID 144 (M): 3.733 -0.104 ----- 1.422 0.817 0.208 RESID 145 (M): -1.436 0.010 ----- -2.618 -0.573 0.393 RESID 146 (T): -4.761 0.138 ----- -0.210 3.672 -0.127 RESID 147 (A): 2.838 -0.228 ----- 2.107 -1.725 -0.085 DATA CS_STAT_INFO N RMS: 1.999 ppm Count: 143 Average Difference: -0.188 +/- 1.997 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 157 Average Difference: -0.049 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.802 ppm Count: 145 Average Difference: -0.072 +/- 0.802 ppm DATA CS_STAT_INFO CB RMS: 0.782 ppm Count: 135 Average Difference: -0.085 +/- 0.780 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 143 Average Difference: -0.201 +/- 0.564 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.654 4.654 4.718 -0.064 RESID 2 (D): CA 54.799 54.799 54.648 0.151 RESID 2 (D): CB 41.496 41.496 41.272 0.224 RESID 3 (Q): N 119.900 119.900 118.842 1.058 RESID 3 (Q): HA 4.399 4.399 4.495 -0.096 RESID 3 (Q): CA 55.646 55.646 55.034 0.612 RESID 3 (Q): CB 29.996 29.996 31.020 -1.024 RESID 3 (Q): H 8.385 8.385 7.675 0.710 RESID 4 (L): N 123.270 123.270 123.184 0.086 RESID 4 (L): HA 4.681 4.681 4.572 0.109 RESID 4 (L): CA 54.516 54.516 54.688 -0.172 RESID 4 (L): CB 43.666 43.666 43.312 0.354 RESID 4 (L): H 8.351 8.351 8.274 0.077 RESID 5 (T): N 113.150 113.150 113.308 -0.158 RESID 5 (T): HA 4.479 4.479 4.600 -0.121 RESID 5 (T): CA 60.553 60.553 60.504 0.049 RESID 5 (T): CB 71.232 71.232 71.658 -0.426 RESID 5 (T): H 8.764 8.764 8.054 0.710 RESID 6 (E): N 120.490 120.490 122.210 -1.720 RESID 6 (E): HA 3.994 3.994 3.929 0.065 RESID 6 (E): CA 60.091 60.091 59.393 0.698 RESID 6 (E): CB 29.307 29.307 29.456 -0.149 RESID 6 (E): H 9.066 9.066 8.974 0.092 RESID 7 (E): N 119.640 119.640 118.376 1.264 RESID 7 (E): HA 4.081 4.081 3.992 0.089 RESID 7 (E): CA 60.055 60.055 58.646 1.409 RESID 7 (E): CB 29.194 29.194 29.150 0.044 RESID 7 (E): H 8.769 8.769 8.520 0.249 RESID 8 (Q): N 120.420 120.420 118.825 1.595 RESID 8 (Q): HA 3.857 3.857 3.869 -0.012 RESID 8 (Q): CA 58.691 58.691 58.436 0.255 RESID 8 (Q): CB 29.295 29.295 28.149 1.146 RESID 8 (Q): H 7.779 7.779 7.479 0.300 RESID 9 (I): N 119.530 119.530 118.946 0.584 RESID 9 (I): HA 3.699 3.699 3.651 0.048 RESID 9 (I): CA 66.284 66.284 64.144 2.140 RESID 9 (I): CB 37.882 37.882 37.470 0.412 RESID 9 (I): H 8.391 8.391 7.414 0.977 RESID 10 (A): N 121.270 121.270 121.048 0.222 RESID 10 (A): HA 4.140 4.140 4.012 0.128 RESID 10 (A): CA 55.569 55.569 55.315 0.255 RESID 10 (A): CB 17.977 17.977 17.761 0.216 RESID 10 (A): H 8.040 8.040 7.564 0.476 RESID 11 (E): N 119.830 119.830 118.461 1.369 RESID 11 (E): HA 4.159 4.159 4.043 0.116 RESID 11 (E): CA 59.438 59.438 59.109 0.329 RESID 11 (E): CB 29.098 29.098 29.233 -0.135 RESID 11 (E): H 7.841 7.841 7.629 0.212 RESID 12 (F): N 120.250 120.250 116.469 3.781 RESID 12 (F): HA 5.033 5.033 4.754 0.279 RESID 12 (F): CA 59.113 59.113 57.206 1.907 RESID 12 (F): CB 37.727 37.727 37.994 -0.267 RESID 12 (F): H 8.641 8.641 7.096 1.545 RESID 13 (K): N 123.680 123.680 122.363 1.317 RESID 13 (K): HA 4.038 4.038 4.367 -0.329 RESID 13 (K): CA 60.228 60.228 60.700 -0.472 RESID 13 (K): CB 32.020 32.020 32.259 -0.239 RESID 13 (K): H 9.273 9.273 8.440 0.833 RESID 14 (E): N 120.480 120.480 118.920 1.560 RESID 14 (E): HA 4.150 4.150 4.167 -0.017 RESID 14 (E): CA 59.283 59.283 59.558 -0.275 RESID 14 (E): CB 29.163 29.163 29.488 -0.325 RESID 14 (E): H 7.873 7.873 7.730 0.143 RESID 15 (A): N 122.590 122.590 121.628 0.962 RESID 15 (A): HA 4.285 4.285 4.226 0.059 RESID 15 (A): CA 55.370 55.370 54.890 0.480 RESID 15 (A): CB 18.190 18.190 18.456 -0.266 RESID 15 (A): H 8.045 8.045 7.777 0.268 RESID 16 (F): N 119.110 119.110 119.391 -0.281 RESID 16 (F): HA 3.314 3.314 3.800 -0.486 RESID 16 (F): CA 62.091 62.091 60.550 1.541 RESID 16 (F): CB 39.813 39.813 38.964 0.849 RESID 16 (F): H 8.804 8.804 8.663 0.141 RESID 17 (S): N 113.200 113.200 114.303 -1.103 RESID 17 (S): HA 4.139 4.139 3.929 0.210 RESID 17 (S): CA 61.542 61.542 61.507 0.035 RESID 17 (S): CB 63.424 63.424 63.280 0.144 RESID 17 (S): H 8.083 8.083 7.958 0.125 RESID 18 (L): N 120.840 120.840 120.469 0.371 RESID 18 (L): HA 3.981 3.981 3.927 0.054 RESID 18 (L): CA 57.258 57.258 57.620 -0.362 RESID 18 (L): CB 41.565 41.565 42.130 -0.565 RESID 18 (L): H 7.436 7.436 7.381 0.055 RESID 19 (F): N 114.020 114.020 113.769 0.251 RESID 19 (F): HA 4.237 4.237 4.110 0.127 RESID 19 (F): CA 59.258 59.258 60.026 -0.768 RESID 19 (F): CB 41.732 41.732 39.052 2.680 RESID 19 (F): H 7.180 7.180 7.402 -0.222 RESID 20 (D): N 117.440 117.440 118.248 -0.808 RESID 20 (D): HA 4.579 4.579 4.643 -0.064 RESID 20 (D): CA 52.295 52.295 52.396 -0.101 RESID 20 (D): CB 39.167 39.167 39.105 0.062 RESID 20 (D): H 7.844 7.844 7.335 0.509 RESID 21 (K): N 124.410 124.410 123.994 0.416 RESID 21 (K): HA 3.990 3.990 3.962 0.028 RESID 21 (K): CA 58.379 58.379 58.567 -0.188 RESID 21 (K): CB 32.623 32.623 32.406 0.217 RESID 21 (K): H 7.728 7.728 7.801 -0.073 RESID 22 (D): N 114.060 114.060 117.707 -3.647 RESID 22 (D): HA 4.625 4.625 4.462 0.163 RESID 22 (D): CA 52.921 52.921 55.806 -2.885 RESID 22 (D): CB 39.728 39.728 40.916 -1.188 RESID 22 (D): H 8.095 8.095 8.653 -0.558 RESID 23 (G): N 109.390 109.390 107.551 1.839 RESID 23 (G): CA 47.250 47.250 45.996 1.254 RESID 23 (G): H 7.717 7.717 7.873 -0.156 RESID 24 (D): N 120.860 120.860 120.647 0.213 RESID 24 (D): HA 4.564 4.564 4.616 -0.052 RESID 24 (D): CA 53.918 53.918 53.010 0.908 RESID 24 (D): CB 40.569 40.569 40.129 0.440 RESID 24 (D): H 8.472 8.472 8.101 0.371 RESID 25 (G): N 113.090 113.090 108.970 4.120 RESID 25 (G): CA 45.542 45.542 45.645 -0.103 RESID 25 (G): H 10.619 10.619 8.225 2.394 RESID 26 (T): N 112.600 112.600 110.441 2.159 RESID 26 (T): HA 5.391 5.391 5.132 0.259 RESID 26 (T): CA 59.883 59.883 59.615 0.268 RESID 26 (T): CB 72.786 72.786 72.508 0.278 RESID 26 (T): H 8.211 8.211 8.561 -0.350 RESID 27 (I): N 126.830 126.830 123.911 2.919 RESID 27 (I): HA 4.895 4.895 4.506 0.389 RESID 27 (I): CA 60.856 60.856 60.450 0.406 RESID 27 (I): CB 39.926 39.926 39.396 0.530 RESID 27 (I): H 9.876 9.876 8.336 1.540 RESID 28 (T): N 116.500 116.500 117.987 -1.487 RESID 28 (T): HA 4.811 4.811 4.900 -0.089 RESID 28 (T): CA 59.216 59.216 59.710 -0.494 RESID 28 (T): CB 72.541 72.541 71.232 1.309 RESID 28 (T): H 8.439 8.439 9.068 -0.629 RESID 29 (T): N 112.850 112.850 115.767 -2.917 RESID 29 (T): HA 3.807 3.807 3.909 -0.102 RESID 29 (T): CA 66.516 66.516 66.084 0.432 RESID 29 (T): CB 68.018 68.018 68.190 -0.172 RESID 29 (T): H 9.238 9.238 8.988 0.250 RESID 30 (K): N 121.130 121.130 123.008 -1.878 RESID 30 (K): HA 4.170 4.170 4.000 0.170 RESID 30 (K): CA 59.377 59.377 59.637 -0.260 RESID 30 (K): CB 32.823 32.823 32.035 0.789 RESID 30 (K): H 7.688 7.688 8.293 -0.605 RESID 31 (E): N 121.920 121.920 119.623 2.297 RESID 31 (E): HA 4.062 4.062 4.014 0.048 RESID 31 (E): CA 59.579 59.579 59.323 0.256 RESID 31 (E): CB 29.837 29.837 29.635 0.202 RESID 31 (E): H 7.783 7.783 7.501 0.282 RESID 32 (L): N 120.570 120.570 120.966 -0.396 RESID 32 (L): HA 4.145 4.145 4.074 0.071 RESID 32 (L): CA 58.321 58.321 58.099 0.222 RESID 32 (L): CB 42.697 42.697 42.122 0.575 RESID 32 (L): H 8.705 8.705 7.910 0.795 RESID 33 (G): N 105.720 105.720 105.654 0.066 RESID 33 (G): H 8.753 8.753 8.017 0.736 RESID 34 (T): N 118.370 118.370 118.747 -0.377 RESID 34 (T): HA 3.961 3.961 3.934 0.027 RESID 34 (T): CA 67.097 67.097 67.367 -0.270 RESID 34 (T): CB 68.869 68.869 68.745 0.124 RESID 34 (T): H 8.071 8.071 7.689 0.382 RESID 35 (V): N 122.170 122.170 121.883 0.287 RESID 35 (V): HA 3.609 3.609 3.832 -0.223 RESID 35 (V): CA 66.538 66.538 64.791 1.747 RESID 35 (V): CB 31.589 31.589 31.627 -0.038 RESID 35 (V): H 7.738 7.738 7.412 0.326 RESID 36 (M): N 118.620 118.620 119.257 -0.637 RESID 36 (M): HA 4.043 4.043 4.099 -0.056 RESID 36 (M): CA 59.594 59.594 58.916 0.678 RESID 36 (M): CB 31.850 31.850 32.404 -0.553 RESID 36 (M): H 8.559 8.559 8.707 -0.148 RESID 37 (R): N 118.920 118.920 118.741 0.179 RESID 37 (R): HA 4.798 4.798 4.220 0.578 RESID 37 (R): CA 59.518 59.518 59.276 0.242 RESID 37 (R): CB 30.189 30.189 29.903 0.286 RESID 37 (R): H 8.638 8.638 8.602 0.036 RESID 38 (S): N 119.000 119.000 116.585 2.415 RESID 38 (S): HA 4.420 4.420 4.209 0.211 RESID 38 (S): CA 61.682 61.682 61.111 0.571 RESID 38 (S): CB 62.890 62.890 62.870 0.020 RESID 38 (S): H 7.994 7.994 7.573 0.421 RESID 39 (L): N 120.790 120.790 121.279 -0.489 RESID 39 (L): HA 4.498 4.498 4.252 0.246 RESID 39 (L): CA 54.405 54.405 55.007 -0.602 RESID 39 (L): CB 41.979 41.979 41.745 0.234 RESID 39 (L): H 7.426 7.426 7.491 -0.065 RESID 40 (G): N 106.830 106.830 105.879 0.951 RESID 40 (G): CA 45.713 45.713 45.053 0.660 RESID 40 (G): H 7.896 7.896 7.418 0.478 RESID 41 (Q): N 118.330 118.330 119.169 -0.839 RESID 41 (Q): HA 4.503 4.503 4.522 -0.019 RESID 41 (Q): CA 54.585 54.585 54.509 0.076 RESID 41 (Q): CB 30.591 30.591 31.858 -1.267 RESID 41 (Q): H 7.865 7.865 7.735 0.130 RESID 42 (N): N 116.490 116.490 118.787 -2.297 RESID 42 (N): HA 5.214 5.214 4.989 0.225 RESID 42 (N): CA 51.351 51.351 50.960 0.391 RESID 42 (N): CB 39.402 39.402 37.773 1.629 RESID 42 (N): H 8.771 8.771 8.520 0.251 RESID 43 (P): HA 4.779 4.779 4.740 0.039 RESID 43 (P): CA 62.475 62.475 62.755 -0.280 RESID 43 (P): CB 32.084 32.084 32.884 -0.800 RESID 44 (T): N 113.050 113.050 112.894 0.156 RESID 44 (T): HA 4.487 4.487 4.578 -0.091 RESID 44 (T): CA 60.565 60.565 60.181 0.384 RESID 44 (T): CB 71.260 71.260 71.535 -0.275 RESID 44 (T): H 8.808 8.808 8.169 0.639 RESID 45 (E): N 120.700 120.700 121.438 -0.738 RESID 45 (E): HA 4.001 4.001 4.100 -0.099 RESID 45 (E): CA 60.082 60.082 59.940 0.142 RESID 45 (E): CB 29.129 29.129 29.143 -0.014 RESID 45 (E): H 8.842 8.842 9.058 -0.216 RESID 46 (A): N 120.880 120.880 121.728 -0.848 RESID 46 (A): HA 4.125 4.125 4.168 -0.043 RESID 46 (A): CA 55.125 55.125 55.022 0.103 RESID 46 (A): CB 18.342 18.342 18.142 0.200 RESID 46 (A): H 8.305 8.305 8.364 -0.059 RESID 47 (E): N 118.780 118.780 119.699 -0.919 RESID 47 (E): HA 4.040 4.040 4.055 -0.015 RESID 47 (E): CA 59.144 59.144 59.223 -0.079 RESID 47 (E): CB 29.886 29.886 29.637 0.249 RESID 47 (E): H 7.736 7.736 7.530 0.206 RESID 48 (L): N 120.120 120.120 119.988 0.132 RESID 48 (L): HA 4.079 4.079 3.927 0.152 RESID 48 (L): CA 57.955 57.955 58.061 -0.106 RESID 48 (L): CB 42.516 42.516 41.811 0.705 RESID 48 (L): H 8.169 8.169 8.138 0.031 RESID 49 (Q): N 118.390 118.390 119.093 -0.703 RESID 49 (Q): HA 3.849 3.849 3.967 -0.118 RESID 49 (Q): CA 58.676 58.676 58.866 -0.190 RESID 49 (Q): CB 28.341 28.341 28.130 0.211 RESID 49 (Q): H 8.235 8.235 8.352 -0.117 RESID 50 (D): N 120.090 120.090 120.820 -0.730 RESID 50 (D): HA 4.439 4.439 4.440 -0.001 RESID 50 (D): CA 57.643 57.643 56.817 0.826 RESID 50 (D): CB 40.366 40.366 40.869 -0.503 RESID 50 (D): H 8.164 8.164 8.126 0.038 RESID 51 (M): N 119.330 119.330 118.573 0.757 RESID 51 (M): HA 4.021 4.021 4.123 -0.102 RESID 51 (M): CA 59.332 59.332 59.464 -0.132 RESID 51 (M): CB 33.713 33.713 32.860 0.853 RESID 51 (M): H 7.909 7.909 8.073 -0.164 RESID 52 (I): N 118.080 118.080 118.729 -0.649 RESID 52 (I): HA 3.581 3.581 3.702 -0.121 RESID 52 (I): CA 64.476 64.476 64.548 -0.072 RESID 52 (I): CB 37.177 37.177 37.082 0.095 RESID 52 (I): H 7.767 7.767 8.030 -0.263 RESID 53 (N): N 117.980 117.980 118.264 -0.284 RESID 53 (N): HA 4.417 4.417 4.456 -0.039 RESID 53 (N): CA 55.988 55.988 55.817 0.171 RESID 53 (N): CB 38.211 38.211 37.793 0.418 RESID 53 (N): H 8.669 8.669 8.331 0.338 RESID 54 (E): N 116.350 116.350 119.282 -2.932 RESID 54 (E): HA 4.066 4.066 4.129 -0.063 RESID 54 (E): CA 58.930 58.930 58.714 0.216 RESID 54 (E): CB 30.404 30.404 29.941 0.463 RESID 54 (E): H 7.566 7.566 7.647 -0.081 RESID 55 (V): N 110.520 110.520 116.545 -6.025 RESID 55 (V): HA 4.366 4.366 4.279 0.087 RESID 55 (V): CA 61.089 61.089 60.599 0.490 RESID 55 (V): CB 33.088 33.088 32.444 0.644 RESID 55 (V): H 7.242 7.242 7.563 -0.321 RESID 56 (D): N 121.390 121.390 121.440 -0.050 RESID 56 (D): HA 4.582 4.582 4.724 -0.142 RESID 56 (D): CA 53.916 53.916 53.504 0.412 RESID 56 (D): CB 40.588 40.588 40.366 0.222 RESID 56 (D): H 7.749 7.749 7.519 0.230 RESID 57 (A): N 131.640 131.640 129.917 1.723 RESID 57 (A): HA 4.247 4.247 4.239 0.008 RESID 57 (A): CA 54.341 54.341 53.495 0.846 RESID 57 (A): CB 19.800 19.800 19.976 -0.176 RESID 57 (A): H 8.323 8.323 8.190 0.133 RESID 58 (D): N 114.000 114.000 116.322 -2.322 RESID 58 (D): HA 4.682 4.682 4.634 0.048 RESID 58 (D): CA 52.705 52.705 53.171 -0.466 RESID 58 (D): CB 39.931 39.931 40.666 -0.735 RESID 58 (D): H 8.240 8.240 7.970 0.270 RESID 59 (G): N 108.660 108.660 108.668 -0.008 RESID 59 (G): CA 47.306 47.306 46.047 1.259 RESID 59 (G): H 7.635 7.635 8.705 -1.070 RESID 60 (N): N 118.730 118.730 118.623 0.107 RESID 60 (N): HA 4.658 4.658 4.702 -0.044 RESID 60 (N): CA 52.805 52.805 51.892 0.913 RESID 60 (N): CB 37.716 37.716 38.788 -1.072 RESID 60 (N): H 8.184 8.184 9.155 -0.971 RESID 61 (G): N 113.430 113.430 108.793 4.637 RESID 61 (G): CA 45.753 45.753 46.072 -0.319 RESID 61 (G): H 10.605 10.605 8.933 1.672 RESID 62 (T): N 108.750 108.750 109.044 -0.294 RESID 62 (T): HA 4.874 4.874 4.940 -0.066 RESID 62 (T): CA 59.541 59.541 59.293 0.248 RESID 62 (T): CB 72.168 72.168 72.471 -0.303 RESID 62 (T): H 7.699 7.699 8.282 -0.583 RESID 63 (I): N 123.510 123.510 122.873 0.637 RESID 63 (I): HA 5.160 5.160 4.767 0.393 RESID 63 (I): CA 59.959 59.959 60.234 -0.275 RESID 63 (I): CB 39.836 39.836 40.016 -0.180 RESID 63 (I): H 8.823 8.823 8.107 0.716 RESID 64 (D): N 128.370 128.370 127.304 1.066 RESID 64 (D): HA 5.463 5.463 5.156 0.307 RESID 64 (D): CA 52.257 52.257 52.837 -0.580 RESID 64 (D): CB 42.416 42.416 42.806 -0.390 RESID 64 (D): H 8.946 8.946 8.195 0.751 RESID 65 (F): N 118.870 118.870 122.337 -3.467 RESID 65 (F): HA 4.028 4.028 4.018 0.010 RESID 65 (F): CA 63.404 63.404 63.883 -0.479 RESID 65 (F): CB 36.123 36.123 36.531 -0.408 RESID 65 (F): H 9.000 9.000 9.194 -0.194 RESID 66 (P): HA 3.918 3.918 4.240 -0.322 RESID 66 (P): CA 66.799 66.799 66.399 0.400 RESID 66 (P): CB 30.789 30.789 31.285 -0.496 RESID 67 (E): N 117.930 117.930 119.151 -1.221 RESID 67 (E): HA 4.088 4.088 4.044 0.044 RESID 67 (E): CA 58.965 58.965 59.530 -0.565 RESID 67 (E): CB 29.677 29.677 29.295 0.382 RESID 67 (E): H 8.185 8.185 7.710 0.475 RESID 68 (F): N 123.830 123.830 121.596 2.234 RESID 68 (F): HA 3.957 3.957 4.225 -0.268 RESID 68 (F): CA 61.439 61.439 60.784 0.655 RESID 68 (F): CB 40.429 40.429 39.133 1.296 RESID 68 (F): H 8.794 8.794 8.615 0.179 RESID 69 (L): N 119.410 119.410 119.454 -0.044 RESID 69 (L): HA 3.394 3.394 3.601 -0.207 RESID 69 (L): CA 58.042 58.042 58.077 -0.035 RESID 69 (L): CB 41.246 41.246 41.544 -0.298 RESID 69 (L): H 8.662 8.662 8.952 -0.290 RESID 70 (T): N 115.700 115.700 115.610 0.090 RESID 70 (T): HA 3.783 3.783 3.844 -0.061 RESID 70 (T): CA 66.623 66.623 67.278 -0.655 RESID 70 (T): CB 68.592 68.592 68.501 0.091 RESID 70 (T): H 7.744 7.744 8.032 -0.288 RESID 71 (M): N 121.350 121.350 121.769 -0.419 RESID 71 (M): HA 3.889 3.889 3.885 0.004 RESID 71 (M): CA 58.859 58.859 59.530 -0.671 RESID 71 (M): CB 32.676 32.676 32.364 0.312 RESID 71 (M): H 7.622 7.622 7.494 0.128 RESID 72 (M): N 117.390 117.390 117.859 -0.469 RESID 72 (M): HA 3.973 3.973 3.948 0.025 RESID 72 (M): CA 56.030 56.030 57.399 -1.369 RESID 72 (M): CB 30.934 30.934 31.049 -0.115 RESID 72 (M): H 8.066 8.066 7.626 0.440 RESID 73 (A): N 121.670 121.670 120.258 1.412 RESID 73 (A): HA 4.103 4.103 4.110 -0.007 RESID 73 (A): CA 54.517 54.517 54.213 0.304 RESID 73 (A): CB 18.381 18.381 18.356 0.025 RESID 73 (A): H 8.276 8.276 7.707 0.569 RESID 74 (R): N 117.220 117.220 119.771 -2.551 RESID 74 (R): HA 4.113 4.113 3.981 0.132 RESID 74 (R): CA 58.327 58.327 59.353 -1.026 RESID 74 (R): CB 30.378 30.378 30.024 0.354 RESID 74 (R): H 7.539 7.539 8.075 -0.536 RESID 75 (K): N 119.120 119.120 118.802 0.318 RESID 75 (K): HA 4.261 4.261 4.031 0.230 RESID 75 (K): CA 56.990 56.990 59.284 -2.294 RESID 75 (K): CB 32.412 32.412 32.030 0.382 RESID 75 (K): H 7.833 7.833 7.528 0.305 RESID 76 (M): N 118.860 118.860 118.247 0.613 RESID 76 (M): HA 4.370 4.370 4.200 0.170 RESID 76 (M): CA 56.700 56.700 58.461 -1.761 RESID 76 (M): CB 32.981 32.981 32.346 0.635 RESID 76 (M): H 8.000 8.000 7.430 0.570 RESID 77 (K): N 120.200 120.200 115.739 4.461 RESID 77 (K): HA 4.352 4.352 4.354 -0.002 RESID 77 (K): CA 56.709 56.709 55.566 1.143 RESID 77 (K): CB 33.138 33.138 32.142 0.996 RESID 77 (K): H 7.866 7.866 7.470 0.396 RESID 78 (D): N 121.430 121.430 117.329 4.101 RESID 78 (D): HA 4.691 4.691 4.289 0.402 RESID 78 (D): CA 54.771 54.771 55.360 -0.589 RESID 78 (D): CB 41.222 41.222 38.881 2.341 RESID 78 (D): H 8.250 8.250 7.836 0.414 RESID 79 (T): N 114.390 114.390 113.422 0.968 RESID 79 (T): HA 4.337 4.337 4.395 -0.058 RESID 79 (T): CA 62.349 62.349 62.205 0.144 RESID 79 (T): CB 69.875 69.875 68.261 1.614 RESID 79 (T): H 8.093 8.093 7.601 0.492 RESID 80 (D): N 123.460 123.460 125.891 -2.431 RESID 80 (D): HA 4.721 4.721 4.141 0.580 RESID 80 (D): CA 54.655 54.655 57.282 -2.627 RESID 80 (D): CB 41.416 41.416 39.797 1.619 RESID 80 (D): H 8.455 8.455 8.627 -0.172 RESID 81 (S): N 117.440 117.440 114.213 3.227 RESID 81 (S): HA 4.455 4.455 4.296 0.159 RESID 81 (S): CA 59.571 59.571 61.114 -1.543 RESID 81 (S): CB 63.825 63.825 63.058 0.767 RESID 81 (S): H 8.505 8.505 8.180 0.325 RESID 82 (E): N 122.380 122.380 121.027 1.353 RESID 82 (E): HA 4.185 4.185 4.115 0.070 RESID 82 (E): CA 58.800 58.800 58.648 0.152 RESID 82 (E): CB 29.660 29.660 28.366 1.294 RESID 82 (E): H 8.508 8.508 8.347 0.161 RESID 83 (E): N 119.670 119.670 120.839 -1.169 RESID 83 (E): HA 4.085 4.085 4.009 0.076 RESID 83 (E): CA 59.576 59.576 59.305 0.271 RESID 83 (E): CB 29.410 29.410 29.409 0.001 RESID 83 (E): H 8.297 8.297 8.036 0.261 RESID 84 (E): N 118.700 118.700 119.225 -0.525 RESID 84 (E): HA 4.135 4.135 4.134 0.001 RESID 84 (E): CA 59.523 59.523 58.704 0.819 RESID 84 (E): CB 29.607 29.607 28.869 0.738 RESID 84 (E): H 8.218 8.218 7.741 0.477 RESID 85 (I): N 121.500 121.500 120.241 1.259 RESID 85 (I): HA 3.981 3.981 3.733 0.247 RESID 85 (I): CA 64.941 64.941 65.441 -0.500 RESID 85 (I): CB 37.484 37.484 37.813 -0.329 RESID 85 (I): H 7.980 7.980 8.462 -0.482 RESID 86 (R): N 121.710 121.710 118.281 3.429 RESID 86 (R): HA 4.186 4.186 4.357 -0.171 RESID 86 (R): CA 60.202 60.202 59.368 0.834 RESID 86 (R): CB 30.026 30.026 30.057 -0.031 RESID 86 (R): H 8.471 8.471 7.731 0.740 RESID 87 (E): N 118.710 118.710 120.695 -1.985 RESID 87 (E): HA 4.179 4.179 4.223 -0.044 RESID 87 (E): CA 58.995 58.995 58.951 0.044 RESID 87 (E): CB 29.201 29.201 29.174 0.027 RESID 87 (E): H 8.211 8.211 7.918 0.293 RESID 88 (A): N 121.910 121.910 122.012 -0.102 RESID 88 (A): HA 4.180 4.180 4.234 -0.054 RESID 88 (A): CA 55.275 55.275 55.030 0.245 RESID 88 (A): CB 17.936 17.936 18.273 -0.338 RESID 88 (A): H 8.037 8.037 8.051 -0.014 RESID 89 (F): N 118.790 118.790 119.647 -0.857 RESID 89 (F): HA 3.188 3.188 3.741 -0.553 RESID 89 (F): CA 62.283 62.283 61.299 0.984 RESID 89 (F): CB 39.238 39.238 39.044 0.194 RESID 89 (F): H 8.623 8.623 7.974 0.649 RESID 90 (R): N 115.890 115.890 119.718 -3.828 RESID 90 (R): HA 3.906 3.906 4.134 -0.228 RESID 90 (R): CA 58.950 58.950 59.551 -0.601 RESID 90 (R): CB 30.414 30.414 30.084 0.330 RESID 90 (R): H 7.775 7.775 8.054 -0.279 RESID 91 (V): N 118.320 118.320 118.027 0.293 RESID 91 (V): HA 3.515 3.515 3.711 -0.196 RESID 91 (V): CA 65.726 65.726 65.294 0.432 RESID 91 (V): CB 31.579 31.579 32.015 -0.436 RESID 91 (V): H 7.538 7.538 7.266 0.272 RESID 92 (F): N 115.750 115.750 116.878 -1.128 RESID 92 (F): HA 4.247 4.247 4.169 0.078 RESID 92 (F): CA 60.241 60.241 60.656 -0.415 RESID 92 (F): CB 40.951 40.951 39.275 1.676 RESID 92 (F): H 7.381 7.381 7.996 -0.615 RESID 93 (D): N 116.590 116.590 118.393 -1.803 RESID 93 (D): HA 4.590 4.590 4.725 -0.135 RESID 93 (D): CA 52.466 52.466 52.695 -0.229 RESID 93 (D): CB 38.478 38.478 39.553 -1.075 RESID 93 (D): H 7.900 7.900 7.943 -0.043 RESID 94 (K): N 126.160 126.160 124.890 1.270 RESID 94 (K): HA 3.945 3.945 4.015 -0.070 RESID 94 (K): CA 59.072 59.072 58.399 0.673 RESID 94 (K): CB 32.589 32.589 32.595 -0.006 RESID 94 (K): H 7.790 7.790 7.876 -0.086 RESID 95 (D): N 114.060 114.060 116.668 -2.608 RESID 95 (D): HA 4.579 4.579 4.538 0.041 RESID 95 (D): CA 53.120 53.120 55.901 -2.781 RESID 95 (D): CB 40.043 40.043 41.169 -1.126 RESID 95 (D): H 8.237 8.237 9.219 -0.982 RESID 96 (G): N 109.410 109.410 106.913 2.497 RESID 96 (G): CA 47.263 47.263 46.316 0.947 RESID 96 (G): H 7.839 7.839 8.079 -0.240 RESID 97 (N): N 119.630 119.630 120.189 -0.559 RESID 97 (N): HA 4.659 4.659 4.650 0.009 RESID 97 (N): CA 52.681 52.681 52.739 -0.058 RESID 97 (N): CB 38.311 38.311 38.596 -0.285 RESID 97 (N): H 8.377 8.377 8.131 0.246 RESID 98 (G): N 112.970 112.970 107.696 5.274 RESID 98 (G): CA 45.183 45.183 45.507 -0.324 RESID 98 (G): H 10.687 10.687 8.489 2.198 RESID 99 (Y): N 116.080 116.080 118.543 -2.463 RESID 99 (Y): HA 5.065 5.065 5.210 -0.145 RESID 99 (Y): CA 56.198 56.198 57.092 -0.894 RESID 99 (Y): CB 43.110 43.110 41.947 1.163 RESID 99 (Y): H 7.671 7.671 8.103 -0.432 RESID 100 (I): N 127.320 127.320 124.002 3.318 RESID 100 (I): HA 4.780 4.780 4.562 0.218 RESID 100 (I): CA 60.731 60.731 60.300 0.431 RESID 100 (I): CB 39.050 39.050 39.708 -0.658 RESID 100 (I): H 10.163 10.163 8.941 1.222 RESID 101 (S): N 123.810 123.810 122.804 1.006 RESID 101 (S): HA 4.898 4.898 4.880 0.018 RESID 101 (S): CA 55.840 55.840 56.364 -0.524 RESID 101 (S): CB 66.799 66.799 66.371 0.428 RESID 101 (S): H 8.970 8.970 8.142 0.828 RESID 102 (A): N 123.130 123.130 124.306 -1.176 RESID 102 (A): HA 3.927 3.927 3.976 -0.049 RESID 102 (A): CA 56.023 56.023 55.088 0.935 RESID 102 (A): CB 18.139 18.139 18.087 0.052 RESID 102 (A): H 9.269 9.269 8.861 0.408 RESID 103 (A): N 118.460 118.460 120.474 -2.014 RESID 103 (A): HA 4.058 4.058 4.104 -0.046 RESID 103 (A): CA 55.250 55.250 54.751 0.499 RESID 103 (A): CB 18.492 18.492 18.121 0.371 RESID 103 (A): H 8.294 8.294 8.403 -0.109 RESID 104 (E): N 120.070 120.070 119.081 0.989 RESID 104 (E): HA 4.073 4.073 4.028 0.045 RESID 104 (E): CA 59.567 59.567 59.255 0.312 RESID 104 (E): CB 29.262 29.262 29.534 -0.272 RESID 104 (E): H 7.939 7.939 7.728 0.211 RESID 105 (L): N 120.990 120.990 119.887 1.103 RESID 105 (L): HA 4.133 4.133 4.101 0.032 RESID 105 (L): CA 58.618 58.618 58.406 0.212 RESID 105 (L): CB 42.210 42.210 41.972 0.238 RESID 105 (L): H 8.534 8.534 7.509 1.025 RESID 106 (R): N 117.580 117.580 118.164 -0.584 RESID 106 (R): HA 3.832 3.832 4.019 -0.187 RESID 106 (R): CA 60.041 60.041 59.643 0.398 RESID 106 (R): CB 30.648 30.648 29.963 0.685 RESID 106 (R): H 8.667 8.667 7.627 1.040 RESID 107 (H): N 118.880 118.880 119.803 -0.923 RESID 107 (H): HA 4.338 4.338 4.322 0.016 RESID 107 (H): CA 59.771 59.771 58.970 0.801 RESID 107 (H): CB 30.491 30.491 29.596 0.895 RESID 107 (H): H 8.071 8.071 7.682 0.389 RESID 108 (V): N 119.170 119.170 118.997 0.173 RESID 108 (V): HA 3.556 3.556 3.441 0.115 RESID 108 (V): CA 66.580 66.580 66.471 0.109 RESID 108 (V): CB 31.920 31.920 31.439 0.481 RESID 108 (V): H 8.107 8.107 7.529 0.578 RESID 109 (M): N 116.290 116.290 117.839 -1.549 RESID 109 (M): HA 4.326 4.326 4.102 0.224 RESID 109 (M): CA 57.824 57.824 59.425 -1.601 RESID 109 (M): CB 31.052 31.052 32.522 -1.470 RESID 109 (M): H 8.280 8.280 7.829 0.451 RESID 110 (T): N 115.190 115.190 116.795 -1.605 RESID 110 (T): HA 4.166 4.166 4.231 -0.065 RESID 110 (T): CA 66.182 66.182 66.847 -0.665 RESID 110 (T): CB 68.951 68.951 68.726 0.225 RESID 110 (T): H 8.244 8.244 8.072 0.172 RESID 111 (N): N 122.310 122.310 119.890 2.420 RESID 111 (N): HA 4.502 4.502 4.532 -0.030 RESID 111 (N): CA 55.931 55.931 55.566 0.365 RESID 111 (N): CB 38.585 38.585 38.166 0.418 RESID 111 (N): H 7.904 7.904 7.916 -0.012 RESID 112 (L): N 118.850 118.850 118.348 0.502 RESID 112 (L): HA 4.354 4.354 4.515 -0.161 RESID 112 (L): CA 55.274 55.274 54.578 0.696 RESID 112 (L): CB 42.218 42.218 41.613 0.605 RESID 112 (L): H 7.873 7.873 7.284 0.589 RESID 113 (G): N 106.700 106.700 108.104 -1.404 RESID 113 (G): CA 45.596 45.596 45.104 0.492 RESID 113 (G): H 7.844 7.844 7.721 0.123 RESID 114 (E): N 120.140 120.140 121.351 -1.211 RESID 114 (E): HA 4.459 4.459 4.520 -0.061 RESID 114 (E): CA 55.046 55.046 55.268 -0.222 RESID 114 (E): CB 30.469 30.469 31.532 -1.063 RESID 114 (E): H 7.946 7.946 7.743 0.203 RESID 115 (K): N 124.130 124.130 126.225 -2.095 RESID 115 (K): HA 4.394 4.394 4.601 -0.207 RESID 115 (K): CA 55.794 55.794 56.042 -0.248 RESID 115 (K): CB 32.191 32.191 33.493 -1.302 RESID 115 (K): H 8.646 8.646 8.634 0.012 RESID 116 (L): N 124.840 124.840 126.623 -1.783 RESID 116 (L): HA 4.793 4.793 4.815 -0.022 RESID 116 (L): CA 54.127 54.127 52.828 1.299 RESID 116 (L): CB 44.934 44.934 44.209 0.725 RESID 116 (L): H 8.097 8.097 8.366 -0.269 RESID 117 (T): N 114.690 114.690 111.290 3.400 RESID 117 (T): HA 4.492 4.492 4.611 -0.119 RESID 117 (T): CA 60.751 60.751 60.646 0.105 RESID 117 (T): CB 71.303 71.303 71.111 0.192 RESID 117 (T): H 9.252 9.252 7.984 1.268 RESID 118 (D): N 121.130 121.130 122.101 -0.971 RESID 118 (D): HA 4.232 4.232 4.327 -0.095 RESID 118 (D): CA 58.080 58.080 57.254 0.827 RESID 118 (D): CB 39.870 39.870 39.895 -0.025 RESID 118 (D): H 8.936 8.936 8.883 0.053 RESID 119 (E): N 119.110 119.110 119.492 -0.382 RESID 119 (E): HA 4.117 4.117 4.068 0.049 RESID 119 (E): CA 60.043 60.043 59.518 0.525 RESID 119 (E): CB 29.135 29.135 29.102 0.033 RESID 119 (E): H 8.715 8.715 8.736 -0.021 RESID 120 (E): N 120.680 120.680 119.256 1.424 RESID 120 (E): HA 4.062 4.062 4.135 -0.073 RESID 120 (E): CA 59.138 59.138 59.146 -0.008 RESID 120 (E): CB 30.420 30.420 29.539 0.881 RESID 120 (E): H 7.809 7.809 7.561 0.248 RESID 121 (V): N 120.660 120.660 119.153 1.507 RESID 121 (V): HA 3.637 3.637 3.743 -0.106 RESID 121 (V): CA 67.003 67.003 65.500 1.503 RESID 121 (V): CB 31.463 31.463 31.197 0.266 RESID 121 (V): H 8.079 8.079 8.085 -0.006 RESID 122 (D): N 119.590 119.590 120.396 -0.806 RESID 122 (D): HA 4.349 4.349 4.317 0.032 RESID 122 (D): CA 57.718 57.718 57.651 0.067 RESID 122 (D): CB 40.593 40.593 40.837 -0.243 RESID 122 (D): H 8.124 8.124 8.555 -0.431 RESID 123 (E): N 119.760 119.760 119.507 0.253 RESID 123 (E): HA 4.051 4.051 4.009 0.042 RESID 123 (E): CA 59.144 59.144 58.907 0.237 RESID 123 (E): CB 29.161 29.161 29.559 -0.398 RESID 123 (E): H 8.034 8.034 8.038 -0.004 RESID 124 (M): N 119.580 119.580 118.345 1.235 RESID 124 (M): HA 4.024 4.024 4.095 -0.071 RESID 124 (M): CA 59.353 59.353 59.713 -0.360 RESID 124 (M): CB 33.497 33.497 32.789 0.708 RESID 124 (M): H 7.871 7.871 7.425 0.446 RESID 125 (I): N 118.210 118.210 118.294 -0.084 RESID 125 (I): HA 3.524 3.524 3.667 -0.143 RESID 125 (I): CA 63.855 63.855 64.707 -0.852 RESID 125 (I): CB 36.457 36.457 37.120 -0.663 RESID 125 (I): H 7.953 7.953 7.404 0.549 RESID 126 (R): N 118.420 118.420 119.912 -1.492 RESID 126 (R): HA 4.038 4.038 3.980 0.058 RESID 126 (R): CA 59.809 59.809 59.478 0.331 RESID 126 (R): CB 30.311 30.311 30.025 0.286 RESID 126 (R): H 8.228 8.228 7.533 0.695 RESID 127 (E): N 115.830 115.830 118.298 -2.468 RESID 127 (E): HA 4.026 4.026 4.157 -0.131 RESID 127 (E): CA 58.489 58.489 58.711 -0.222 RESID 127 (E): CB 29.435 29.435 29.831 -0.396 RESID 127 (E): H 7.950 7.950 7.762 0.188 RESID 128 (A): N 119.010 119.010 119.497 -0.487 RESID 128 (A): HA 4.444 4.444 4.342 0.102 RESID 128 (A): CA 52.125 52.125 52.278 -0.153 RESID 128 (A): CB 21.322 21.322 19.754 1.568 RESID 128 (A): H 7.386 7.386 7.479 -0.093 RESID 129 (D): N 117.790 117.790 118.984 -1.194 RESID 129 (D): HA 4.516 4.516 4.871 -0.355 RESID 129 (D): CA 54.190 54.190 53.931 0.259 RESID 129 (D): CB 40.587 40.587 39.834 0.753 RESID 129 (D): H 7.913 7.913 7.780 0.133 RESID 130 (I): N 127.770 127.770 125.832 1.938 RESID 130 (I): HA 3.938 3.938 4.066 -0.128 RESID 130 (I): CA 63.431 63.431 62.839 0.592 RESID 130 (I): CB 38.748 38.748 38.315 0.434 RESID 130 (I): H 8.332 8.332 8.174 0.158 RESID 131 (D): N 116.680 116.680 119.749 -3.069 RESID 131 (D): HA 4.493 4.493 4.598 -0.105 RESID 131 (D): CA 53.734 53.734 54.391 -0.657 RESID 131 (D): CB 40.062 40.062 40.936 -0.874 RESID 131 (D): H 8.371 8.371 8.871 -0.500 RESID 132 (G): N 108.680 108.680 108.913 -0.233 RESID 132 (G): CA 47.587 47.587 45.393 2.194 RESID 132 (G): H 7.636 7.636 8.082 -0.446 RESID 133 (D): N 120.930 120.930 120.627 0.303 RESID 133 (D): HA 4.530 4.530 4.554 -0.024 RESID 133 (D): CA 53.845 53.845 53.568 0.277 RESID 133 (D): CB 40.322 40.322 40.900 -0.578 RESID 133 (D): H 8.378 8.378 8.829 -0.451 RESID 134 (G): N 112.990 112.990 108.163 4.827 RESID 134 (G): CA 45.855 45.855 45.392 0.463 RESID 134 (G): H 10.401 10.401 7.959 2.442 RESID 135 (Q): N 115.490 115.490 117.609 -2.119 RESID 135 (Q): HA 4.887 4.887 4.723 0.164 RESID 135 (Q): CA 53.289 53.289 54.150 -0.861 RESID 135 (Q): CB 32.515 32.515 32.660 -0.145 RESID 135 (Q): H 8.007 8.007 8.776 -0.769 RESID 136 (V): N 125.480 125.480 121.972 3.508 RESID 136 (V): HA 5.213 5.213 4.680 0.533 RESID 136 (V): CA 61.784 61.784 60.442 1.342 RESID 136 (V): CB 33.839 33.839 31.545 2.294 RESID 136 (V): H 9.167 9.167 8.174 0.993 RESID 137 (N): N 129.140 129.140 125.436 3.704 RESID 137 (N): HA 5.288 5.288 5.118 0.170 RESID 137 (N): CA 51.176 51.176 50.931 0.245 RESID 137 (N): CB 38.446 38.446 40.234 -1.788 RESID 137 (N): H 9.576 9.576 7.962 1.614 RESID 138 (Y): N 118.600 118.600 120.868 -2.268 RESID 138 (Y): HA 3.456 3.456 4.123 -0.667 RESID 138 (Y): CA 62.842 62.842 63.661 -0.819 RESID 138 (Y): CB 37.805 37.805 38.009 -0.204 RESID 138 (Y): H 8.464 8.464 8.775 -0.311 RESID 139 (E): N 118.470 118.470 118.988 -0.518 RESID 139 (E): HA 3.686 3.686 3.941 -0.255 RESID 139 (E): CA 60.456 60.456 60.544 -0.088 RESID 139 (E): CB 29.008 29.008 28.906 0.102 RESID 139 (E): H 8.152 8.152 8.930 -0.778 RESID 140 (E): N 119.970 119.970 120.110 -0.140 RESID 140 (E): HA 4.025 4.025 4.087 -0.062 RESID 140 (E): CA 58.655 58.655 59.077 -0.422 RESID 140 (E): CB 29.868 29.868 29.465 0.403 RESID 140 (E): H 8.815 8.815 8.216 0.599 RESID 141 (F): N 124.860 124.860 121.905 2.955 RESID 141 (F): HA 4.000 4.000 4.233 -0.233 RESID 141 (F): CA 61.733 61.733 61.269 0.464 RESID 141 (F): CB 40.089 40.089 39.317 0.772 RESID 141 (F): H 8.927 8.927 8.800 0.127 RESID 142 (V): N 119.400 119.400 118.533 0.867 RESID 142 (V): HA 3.152 3.152 3.434 -0.282 RESID 142 (V): CA 67.139 67.139 67.002 0.137 RESID 142 (V): CB 31.622 31.622 31.465 0.157 RESID 142 (V): H 8.635 8.635 8.812 -0.177 RESID 143 (Q): N 118.420 118.420 117.574 0.846 RESID 143 (Q): HA 3.902 3.902 3.999 -0.097 RESID 143 (Q): CA 58.894 58.894 58.098 0.796 RESID 143 (Q): CB 28.186 28.186 28.514 -0.328 RESID 143 (Q): H 7.516 7.516 7.951 -0.435 RESID 144 (M): N 119.410 119.410 116.901 2.509 RESID 144 (M): HA 4.113 4.113 4.079 0.034 RESID 144 (M): CA 58.360 58.360 58.090 0.270 RESID 144 (M): CB 33.188 33.188 32.942 0.246 RESID 144 (M): H 7.867 7.867 8.087 -0.220 RESID 145 (M): N 114.770 114.770 114.344 0.426 RESID 145 (M): HA 4.263 4.263 4.232 0.031 RESID 145 (M): CA 55.607 55.607 58.047 -2.440 RESID 145 (M): CB 32.224 32.224 33.069 -0.845 RESID 145 (M): H 7.796 7.796 7.403 0.393 RESID 146 (T): N 111.500 111.500 116.824 -5.324 RESID 146 (T): HA 4.325 4.325 4.132 0.193 RESID 146 (T): CA 62.420 62.420 63.023 -0.603 RESID 146 (T): CB 70.327 70.327 66.599 3.728 RESID 146 (T): H 7.591 7.591 7.773 -0.182 RESID 147 (A): N 127.110 127.110 124.900 2.210 RESID 147 (A): HA 4.319 4.319 4.573 -0.254 RESID 147 (A): CA 52.991 52.991 50.922 2.069 RESID 147 (A): CB 19.162 19.162 20.863 -1.701 RESID 147 (A): H 7.827 7.827 8.197 -0.370 N HA C CA CB H RESID 3 (Q): 1.058 -0.096 ----- 0.612 -1.024 0.710 RESID 4 (L): 0.086 0.109 ----- -0.172 0.354 0.077 RESID 5 (T): -0.158 -0.121 ----- 0.049 -0.426 0.710 RESID 6 (E): -1.720 0.065 ----- 0.698 -0.149 0.092 RESID 7 (E): 1.264 0.089 ----- 1.409 0.044 0.249 RESID 8 (Q): 1.595 -0.012 ----- 0.255 1.146 0.300 RESID 9 (I): 0.584 0.048 ----- 2.140 0.412 0.977 RESID 10 (A): 0.222 0.128 ----- 0.255 0.216 0.476 RESID 11 (E): 1.369 0.116 ----- 0.329 -0.135 0.212 RESID 12 (F): 3.781 0.279 ----- 1.907 -0.267 1.545 RESID 13 (K): 1.317 -0.329 ----- -0.472 -0.239 0.833 RESID 14 (E): 1.560 -0.017 ----- -0.275 -0.325 0.143 RESID 15 (A): 0.962 0.059 ----- 0.480 -0.266 0.268 RESID 16 (F): -0.281 -0.486 ----- 1.541 0.849 0.141 RESID 17 (S): -1.103 0.210 ----- 0.035 0.144 0.125 RESID 18 (L): 0.371 0.054 ----- -0.362 -0.565 0.055 RESID 19 (F): 0.251 0.127 ----- -0.768 2.680 -0.222 RESID 20 (D): -0.808 -0.064 ----- -0.101 0.062 0.509 RESID 21 (K): 0.416 0.028 ----- -0.188 0.217 -0.073 RESID 22 (D): -3.647 0.163 ----- -2.885 -1.188 -0.558 RESID 23 (G): 1.839 ----- ----- 1.254 ----- -0.156 RESID 24 (D): 0.213 -0.052 ----- 0.908 0.440 0.371 RESID 25 (G): 4.120 ----- ----- -0.103 ----- 2.394 RESID 26 (T): 2.159 0.259 ----- 0.268 0.278 -0.350 RESID 27 (I): 2.919 0.389 ----- 0.406 0.530 1.540 RESID 28 (T): -1.487 -0.089 ----- -0.494 1.309 -0.629 RESID 29 (T): -2.917 -0.102 ----- 0.432 -0.172 0.250 RESID 30 (K): -1.878 0.170 ----- -0.260 0.789 -0.605 RESID 31 (E): 2.297 0.048 ----- 0.256 0.202 0.282 RESID 32 (L): -0.396 0.071 ----- 0.222 0.575 0.795 RESID 33 (G): 0.066 ----- ----- ----- ----- 0.736 RESID 34 (T): -0.377 0.027 ----- -0.270 0.124 0.382 RESID 35 (V): 0.287 -0.223 ----- 1.747 -0.038 0.326 RESID 36 (M): -0.637 -0.056 ----- 0.678 -0.553 -0.148 RESID 37 (R): 0.179 0.578 ----- 0.242 0.286 0.036 RESID 38 (S): 2.415 0.211 ----- 0.571 0.020 0.421 RESID 39 (L): -0.489 0.246 ----- -0.602 0.234 -0.065 RESID 40 (G): 0.951 ----- ----- 0.660 ----- 0.478 RESID 41 (Q): -0.839 -0.019 ----- 0.076 -1.267 0.130 RESID 42 (N): -2.297 0.225 ----- 0.391 1.629 0.251 RESID 43 (P): ----- 0.039 ----- -0.280 -0.800 ----- RESID 44 (T): 0.156 -0.091 ----- 0.384 -0.275 0.639 RESID 45 (E): -0.738 -0.099 ----- 0.142 -0.014 -0.216 RESID 46 (A): -0.848 -0.043 ----- 0.103 0.200 -0.059 RESID 47 (E): -0.919 -0.015 ----- -0.079 0.249 0.206 RESID 48 (L): 0.132 0.152 ----- -0.106 0.705 0.031 RESID 49 (Q): -0.703 -0.118 ----- -0.190 0.211 -0.117 RESID 50 (D): -0.730 -0.001 ----- 0.826 -0.503 0.038 RESID 51 (M): 0.757 -0.102 ----- -0.132 0.853 -0.164 RESID 52 (I): -0.649 -0.121 ----- -0.072 0.095 -0.263 RESID 53 (N): -0.284 -0.039 ----- 0.171 0.418 0.338 RESID 54 (E): -2.932 -0.063 ----- 0.216 0.463 -0.081 RESID 55 (V): -6.025 0.087 ----- 0.490 0.644 -0.321 RESID 56 (D): -0.050 -0.142 ----- 0.412 0.222 0.230 RESID 57 (A): 1.723 0.008 ----- 0.846 -0.176 0.133 RESID 58 (D): -2.322 0.048 ----- -0.466 -0.735 0.270 RESID 59 (G): -0.008 ----- ----- 1.259 ----- -1.070 RESID 60 (N): 0.107 -0.044 ----- 0.913 -1.072 -0.971 RESID 61 (G): 4.637 ----- ----- -0.319 ----- 1.672 RESID 62 (T): -0.294 -0.066 ----- 0.248 -0.303 -0.583 RESID 63 (I): 0.637 0.393 ----- -0.275 -0.180 0.716 RESID 64 (D): 1.066 0.307 ----- -0.580 -0.390 0.751 RESID 65 (F): -3.467 0.010 ----- -0.479 -0.408 -0.194 RESID 66 (P): ----- -0.322 ----- 0.400 -0.496 ----- RESID 67 (E): -1.221 0.044 ----- -0.565 0.382 0.475 RESID 68 (F): 2.234 -0.268 ----- 0.655 1.296 0.179 RESID 69 (L): -0.044 -0.207 ----- -0.035 -0.298 -0.290 RESID 70 (T): 0.090 -0.061 ----- -0.655 0.091 -0.288 RESID 71 (M): -0.419 0.004 ----- -0.671 0.312 0.128 RESID 72 (M): -0.469 0.025 ----- -1.369 -0.115 0.440 RESID 73 (A): 1.412 -0.007 ----- 0.304 0.025 0.569 RESID 74 (R): -2.551 0.132 ----- -1.026 0.354 -0.536 RESID 75 (K): 0.318 0.230 ----- -2.294 0.382 0.305 RESID 76 (M): 0.613 0.170 ----- -1.761 0.635 0.570 RESID 77 (K): 4.461 -0.002 ----- 1.143 0.996 0.396 RESID 78 (D): 4.101 0.402 ----- -0.589 2.341 0.414 RESID 79 (T): 0.968 -0.058 ----- 0.144 1.614 0.492 RESID 80 (D): -2.431 0.580 ----- -2.627 1.619 -0.172 RESID 81 (S): 3.227 0.159 ----- -1.543 0.767 0.325 RESID 82 (E): 1.353 0.070 ----- 0.152 1.294 0.161 RESID 83 (E): -1.169 0.076 ----- 0.271 0.001 0.261 RESID 84 (E): -0.525 0.001 ----- 0.819 0.738 0.477 RESID 85 (I): 1.259 0.247 ----- -0.500 -0.329 -0.482 RESID 86 (R): 3.429 -0.171 ----- 0.834 -0.031 0.740 RESID 87 (E): -1.985 -0.044 ----- 0.044 0.027 0.293 RESID 88 (A): -0.102 -0.054 ----- 0.245 -0.338 -0.014 RESID 89 (F): -0.857 -0.553 ----- 0.984 0.194 0.649 RESID 90 (R): -3.828 -0.228 ----- -0.601 0.330 -0.279 RESID 91 (V): 0.293 -0.196 ----- 0.432 -0.436 0.272 RESID 92 (F): -1.128 0.078 ----- -0.415 1.676 -0.615 RESID 93 (D): -1.803 -0.135 ----- -0.229 -1.075 -0.043 RESID 94 (K): 1.270 -0.070 ----- 0.673 -0.006 -0.086 RESID 95 (D): -2.608 0.041 ----- -2.781 -1.126 -0.982 RESID 96 (G): 2.497 ----- ----- 0.947 ----- -0.240 RESID 97 (N): -0.559 0.009 ----- -0.058 -0.285 0.246 RESID 98 (G): 5.274 ----- ----- -0.324 ----- 2.198 RESID 99 (Y): -2.463 -0.145 ----- -0.894 1.163 -0.432 RESID 100 (I): 3.318 0.218 ----- 0.431 -0.658 1.222 RESID 101 (S): 1.006 0.018 ----- -0.524 0.428 0.828 RESID 102 (A): -1.176 -0.049 ----- 0.935 0.052 0.408 RESID 103 (A): -2.014 -0.046 ----- 0.499 0.371 -0.109 RESID 104 (E): 0.989 0.045 ----- 0.312 -0.272 0.211 RESID 105 (L): 1.103 0.032 ----- 0.212 0.238 1.025 RESID 106 (R): -0.584 -0.187 ----- 0.398 0.685 1.040 RESID 107 (H): -0.923 0.016 ----- 0.801 0.895 0.389 RESID 108 (V): 0.173 0.115 ----- 0.109 0.481 0.578 RESID 109 (M): -1.549 0.224 ----- -1.601 -1.470 0.451 RESID 110 (T): -1.605 -0.065 ----- -0.665 0.225 0.172 RESID 111 (N): 2.420 -0.030 ----- 0.365 0.418 -0.012 RESID 112 (L): 0.502 -0.161 ----- 0.696 0.605 0.589 RESID 113 (G): -1.404 ----- ----- 0.492 ----- 0.123 RESID 114 (E): -1.211 -0.061 ----- -0.222 -1.063 0.203 RESID 115 (K): -2.095 -0.207 ----- -0.248 -1.302 0.012 RESID 116 (L): -1.783 -0.022 ----- 1.299 0.725 -0.269 RESID 117 (T): 3.400 -0.119 ----- 0.105 0.192 1.268 RESID 118 (D): -0.971 -0.095 ----- 0.827 -0.025 0.053 RESID 119 (E): -0.382 0.049 ----- 0.525 0.033 -0.021 RESID 120 (E): 1.424 -0.073 ----- -0.008 0.881 0.248 RESID 121 (V): 1.507 -0.106 ----- 1.503 0.266 -0.006 RESID 122 (D): -0.806 0.032 ----- 0.067 -0.243 -0.431 RESID 123 (E): 0.253 0.042 ----- 0.237 -0.398 -0.004 RESID 124 (M): 1.235 -0.071 ----- -0.360 0.708 0.446 RESID 125 (I): -0.084 -0.143 ----- -0.852 -0.663 0.549 RESID 126 (R): -1.492 0.058 ----- 0.331 0.286 0.695 RESID 127 (E): -2.468 -0.131 ----- -0.222 -0.396 0.188 RESID 128 (A): -0.487 0.102 ----- -0.153 1.568 -0.093 RESID 129 (D): -1.194 -0.355 ----- 0.259 0.753 0.133 RESID 130 (I): 1.938 -0.128 ----- 0.592 0.434 0.158 RESID 131 (D): -3.069 -0.105 ----- -0.657 -0.874 -0.500 RESID 132 (G): -0.233 ----- ----- 2.194 ----- -0.446 RESID 133 (D): 0.303 -0.024 ----- 0.277 -0.578 -0.451 RESID 134 (G): 4.827 ----- ----- 0.463 ----- 2.442 RESID 135 (Q): -2.119 0.164 ----- -0.861 -0.145 -0.769 RESID 136 (V): 3.508 0.533 ----- 1.342 2.294 0.993 RESID 137 (N): 3.704 0.170 ----- 0.245 -1.788 1.614 RESID 138 (Y): -2.268 -0.667 ----- -0.819 -0.204 -0.311 RESID 139 (E): -0.518 -0.255 ----- -0.088 0.102 -0.778 RESID 140 (E): -0.140 -0.062 ----- -0.422 0.403 0.599 RESID 141 (F): 2.955 -0.233 ----- 0.464 0.772 0.127 RESID 142 (V): 0.867 -0.282 ----- 0.137 0.157 -0.177 RESID 143 (Q): 0.846 -0.097 ----- 0.796 -0.328 -0.435 RESID 144 (M): 2.509 0.034 ----- 0.270 0.246 -0.220 RESID 145 (M): 0.426 0.031 ----- -2.440 -0.845 0.393 RESID 146 (T): -5.324 0.193 ----- -0.603 3.728 -0.182 RESID 147 (A): 2.210 -0.254 ----- 2.069 -1.701 -0.370 DATA CS_STAT_INFO N RMS: 1.977 ppm Count: 143 Average Difference: -0.116 +/- 1.981 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 157 Average Difference: -0.031 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.864 ppm Count: 145 Average Difference: -0.080 +/- 0.863 ppm DATA CS_STAT_INFO CB RMS: 0.831 ppm Count: 135 Average Difference: -0.163 +/- 0.817 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 143 Average Difference: -0.215 +/- 0.593 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.654 4.654 4.598 0.056 RESID 2 (D): CA 54.799 54.799 54.889 -0.090 RESID 2 (D): CB 41.496 41.496 41.179 0.317 RESID 3 (Q): N 119.900 119.900 119.923 -0.023 RESID 3 (Q): HA 4.399 4.399 4.551 -0.152 RESID 3 (Q): CA 55.646 55.646 55.338 0.308 RESID 3 (Q): CB 29.996 29.996 29.824 0.172 RESID 3 (Q): H 8.385 8.385 7.695 0.690 RESID 4 (L): N 123.270 123.270 125.441 -2.171 RESID 4 (L): HA 4.681 4.681 4.754 -0.073 RESID 4 (L): CA 54.516 54.516 54.611 -0.095 RESID 4 (L): CB 43.666 43.666 45.243 -1.577 RESID 4 (L): H 8.351 8.351 8.389 -0.038 RESID 5 (T): N 113.150 113.150 112.895 0.255 RESID 5 (T): HA 4.479 4.479 4.596 -0.117 RESID 5 (T): CA 60.553 60.553 60.552 0.001 RESID 5 (T): CB 71.232 71.232 71.734 -0.501 RESID 5 (T): H 8.764 8.764 8.116 0.648 RESID 6 (E): N 120.490 120.490 122.467 -1.977 RESID 6 (E): HA 3.994 3.994 3.970 0.024 RESID 6 (E): CA 60.091 60.091 59.371 0.720 RESID 6 (E): CB 29.307 29.307 29.424 -0.117 RESID 6 (E): H 9.066 9.066 9.101 -0.035 RESID 7 (E): N 119.640 119.640 118.182 1.458 RESID 7 (E): HA 4.081 4.081 3.961 0.120 RESID 7 (E): CA 60.055 60.055 59.346 0.709 RESID 7 (E): CB 29.194 29.194 29.110 0.084 RESID 7 (E): H 8.769 8.769 8.708 0.061 RESID 8 (Q): N 120.420 120.420 118.276 2.144 RESID 8 (Q): HA 3.857 3.857 3.792 0.065 RESID 8 (Q): CA 58.691 58.691 58.404 0.287 RESID 8 (Q): CB 29.295 29.295 28.473 0.822 RESID 8 (Q): H 7.779 7.779 7.522 0.257 RESID 9 (I): N 119.530 119.530 120.151 -0.621 RESID 9 (I): HA 3.699 3.699 3.865 -0.166 RESID 9 (I): CA 66.284 66.284 65.050 1.234 RESID 9 (I): CB 37.882 37.882 37.698 0.184 RESID 9 (I): H 8.391 8.391 7.492 0.899 RESID 10 (A): N 121.270 121.270 121.915 -0.645 RESID 10 (A): HA 4.140 4.140 3.916 0.224 RESID 10 (A): CA 55.569 55.569 55.562 0.007 RESID 10 (A): CB 17.977 17.977 18.015 -0.038 RESID 10 (A): H 8.040 8.040 7.994 0.046 RESID 11 (E): N 119.830 119.830 119.145 0.685 RESID 11 (E): HA 4.159 4.159 3.993 0.166 RESID 11 (E): CA 59.438 59.438 59.212 0.226 RESID 11 (E): CB 29.098 29.098 29.303 -0.205 RESID 11 (E): H 7.841 7.841 8.021 -0.180 RESID 12 (F): N 120.250 120.250 117.608 2.642 RESID 12 (F): HA 5.033 5.033 4.717 0.316 RESID 12 (F): CA 59.113 59.113 59.019 0.094 RESID 12 (F): CB 37.727 37.727 38.586 -0.859 RESID 12 (F): H 8.641 8.641 7.700 0.941 RESID 13 (K): N 123.680 123.680 121.813 1.867 RESID 13 (K): HA 4.038 4.038 4.161 -0.123 RESID 13 (K): CA 60.228 60.228 60.568 -0.340 RESID 13 (K): CB 32.020 32.020 32.263 -0.243 RESID 13 (K): H 9.273 9.273 8.805 0.468 RESID 14 (E): N 120.480 120.480 118.963 1.517 RESID 14 (E): HA 4.150 4.150 4.136 0.014 RESID 14 (E): CA 59.283 59.283 59.444 -0.161 RESID 14 (E): CB 29.163 29.163 29.582 -0.419 RESID 14 (E): H 7.873 7.873 7.813 0.060 RESID 15 (A): N 122.590 122.590 121.548 1.042 RESID 15 (A): HA 4.285 4.285 4.250 0.035 RESID 15 (A): CA 55.370 55.370 54.761 0.609 RESID 15 (A): CB 18.190 18.190 18.577 -0.387 RESID 15 (A): H 8.045 8.045 7.566 0.479 RESID 16 (F): N 119.110 119.110 119.828 -0.718 RESID 16 (F): HA 3.314 3.314 3.982 -0.668 RESID 16 (F): CA 62.091 62.091 60.811 1.280 RESID 16 (F): CB 39.813 39.813 39.226 0.587 RESID 16 (F): H 8.804 8.804 8.913 -0.109 RESID 17 (S): N 113.200 113.200 114.156 -0.956 RESID 17 (S): HA 4.139 4.139 3.995 0.144 RESID 17 (S): CA 61.542 61.542 61.645 -0.103 RESID 17 (S): CB 63.424 63.424 62.852 0.572 RESID 17 (S): H 8.083 8.083 7.965 0.118 RESID 18 (L): N 120.840 120.840 119.635 1.205 RESID 18 (L): HA 3.981 3.981 3.945 0.036 RESID 18 (L): CA 57.258 57.258 57.319 -0.061 RESID 18 (L): CB 41.565 41.565 41.943 -0.378 RESID 18 (L): H 7.436 7.436 7.531 -0.095 RESID 19 (F): N 114.020 114.020 114.243 -0.223 RESID 19 (F): HA 4.237 4.237 4.141 0.096 RESID 19 (F): CA 59.258 59.258 60.142 -0.884 RESID 19 (F): CB 41.732 41.732 39.110 2.622 RESID 19 (F): H 7.180 7.180 7.383 -0.203 RESID 20 (D): N 117.440 117.440 118.594 -1.154 RESID 20 (D): HA 4.579 4.579 4.766 -0.187 RESID 20 (D): CA 52.295 52.295 52.258 0.037 RESID 20 (D): CB 39.167 39.167 39.251 -0.084 RESID 20 (D): H 7.844 7.844 7.384 0.460 RESID 21 (K): N 124.410 124.410 123.602 0.808 RESID 21 (K): HA 3.990 3.990 3.942 0.048 RESID 21 (K): CA 58.379 58.379 58.535 -0.156 RESID 21 (K): CB 32.623 32.623 32.343 0.280 RESID 21 (K): H 7.728 7.728 7.798 -0.070 RESID 22 (D): N 114.060 114.060 117.924 -3.864 RESID 22 (D): HA 4.625 4.625 4.428 0.197 RESID 22 (D): CA 52.921 52.921 54.845 -1.924 RESID 22 (D): CB 39.728 39.728 41.056 -1.328 RESID 22 (D): H 8.095 8.095 7.668 0.427 RESID 23 (G): N 109.390 109.390 107.855 1.535 RESID 23 (G): CA 47.250 47.250 45.924 1.326 RESID 23 (G): H 7.717 7.717 7.958 -0.241 RESID 24 (D): N 120.860 120.860 120.189 0.671 RESID 24 (D): HA 4.564 4.564 4.626 -0.062 RESID 24 (D): CA 53.918 53.918 52.889 1.029 RESID 24 (D): CB 40.569 40.569 40.100 0.469 RESID 24 (D): H 8.472 8.472 8.086 0.386 RESID 25 (G): N 113.090 113.090 108.889 4.201 RESID 25 (G): CA 45.542 45.542 45.759 -0.217 RESID 25 (G): H 10.619 10.619 8.215 2.404 RESID 26 (T): N 112.600 112.600 111.234 1.366 RESID 26 (T): HA 5.391 5.391 5.286 0.105 RESID 26 (T): CA 59.883 59.883 59.870 0.013 RESID 26 (T): CB 72.786 72.786 72.050 0.736 RESID 26 (T): H 8.211 8.211 8.597 -0.386 RESID 27 (I): N 126.830 126.830 124.815 2.015 RESID 27 (I): HA 4.895 4.895 4.667 0.228 RESID 27 (I): CA 60.856 60.856 60.157 0.699 RESID 27 (I): CB 39.926 39.926 39.851 0.075 RESID 27 (I): H 9.876 9.876 8.369 1.507 RESID 28 (T): N 116.500 116.500 116.033 0.467 RESID 28 (T): HA 4.811 4.811 4.841 -0.030 RESID 28 (T): CA 59.216 59.216 59.639 -0.423 RESID 28 (T): CB 72.541 72.541 71.944 0.597 RESID 28 (T): H 8.439 8.439 7.902 0.537 RESID 29 (T): N 112.850 112.850 115.545 -2.695 RESID 29 (T): HA 3.807 3.807 3.908 -0.101 RESID 29 (T): CA 66.516 66.516 65.986 0.530 RESID 29 (T): CB 68.018 68.018 68.485 -0.467 RESID 29 (T): H 9.238 9.238 8.968 0.270 RESID 30 (K): N 121.130 121.130 121.178 -0.048 RESID 30 (K): HA 4.170 4.170 4.004 0.166 RESID 30 (K): CA 59.377 59.377 59.636 -0.259 RESID 30 (K): CB 32.823 32.823 32.157 0.666 RESID 30 (K): H 7.688 7.688 8.383 -0.695 RESID 31 (E): N 121.920 121.920 120.098 1.822 RESID 31 (E): HA 4.062 4.062 4.022 0.040 RESID 31 (E): CA 59.579 59.579 59.264 0.315 RESID 31 (E): CB 29.837 29.837 29.619 0.218 RESID 31 (E): H 7.783 7.783 7.544 0.239 RESID 32 (L): N 120.570 120.570 120.996 -0.426 RESID 32 (L): HA 4.145 4.145 4.081 0.064 RESID 32 (L): CA 58.321 58.321 58.085 0.236 RESID 32 (L): CB 42.697 42.697 42.114 0.583 RESID 32 (L): H 8.705 8.705 8.087 0.618 RESID 33 (G): N 105.720 105.720 105.858 -0.138 RESID 33 (G): H 8.753 8.753 8.223 0.530 RESID 34 (T): N 118.370 118.370 119.206 -0.836 RESID 34 (T): HA 3.961 3.961 3.952 0.009 RESID 34 (T): CA 67.097 67.097 67.148 -0.051 RESID 34 (T): CB 68.869 68.869 68.739 0.130 RESID 34 (T): H 8.071 8.071 7.951 0.120 RESID 35 (V): N 122.170 122.170 121.841 0.329 RESID 35 (V): HA 3.609 3.609 3.865 -0.256 RESID 35 (V): CA 66.538 66.538 64.903 1.635 RESID 35 (V): CB 31.589 31.589 31.516 0.073 RESID 35 (V): H 7.738 7.738 7.605 0.133 RESID 36 (M): N 118.620 118.620 119.290 -0.670 RESID 36 (M): HA 4.043 4.043 4.108 -0.065 RESID 36 (M): CA 59.594 59.594 58.988 0.606 RESID 36 (M): CB 31.850 31.850 32.423 -0.573 RESID 36 (M): H 8.559 8.559 8.727 -0.168 RESID 37 (R): N 118.920 118.920 119.400 -0.480 RESID 37 (R): HA 4.798 4.798 4.008 0.790 RESID 37 (R): CA 59.518 59.518 59.584 -0.066 RESID 37 (R): CB 30.189 30.189 29.849 0.340 RESID 37 (R): H 8.638 8.638 8.716 -0.078 RESID 38 (S): N 119.000 119.000 114.828 4.172 RESID 38 (S): HA 4.420 4.420 4.200 0.220 RESID 38 (S): CA 61.682 61.682 61.007 0.675 RESID 38 (S): CB 62.890 62.890 62.796 0.094 RESID 38 (S): H 7.994 7.994 7.552 0.442 RESID 39 (L): N 120.790 120.790 121.454 -0.664 RESID 39 (L): HA 4.498 4.498 4.185 0.313 RESID 39 (L): CA 54.405 54.405 55.103 -0.698 RESID 39 (L): CB 41.979 41.979 41.856 0.123 RESID 39 (L): H 7.426 7.426 7.445 -0.019 RESID 40 (G): N 106.830 106.830 107.475 -0.645 RESID 40 (G): CA 45.713 45.713 45.639 0.074 RESID 40 (G): H 7.896 7.896 7.782 0.114 RESID 41 (Q): N 118.330 118.330 118.214 0.116 RESID 41 (Q): HA 4.503 4.503 4.476 0.027 RESID 41 (Q): CA 54.585 54.585 54.256 0.329 RESID 41 (Q): CB 30.591 30.591 31.893 -1.302 RESID 41 (Q): H 7.865 7.865 7.788 0.077 RESID 42 (N): N 116.490 116.490 117.723 -1.233 RESID 42 (N): HA 5.214 5.214 5.034 0.180 RESID 42 (N): CA 51.351 51.351 51.414 -0.063 RESID 42 (N): CB 39.402 39.402 38.361 1.041 RESID 42 (N): H 8.771 8.771 8.438 0.333 RESID 43 (P): HA 4.779 4.779 4.793 -0.014 RESID 43 (P): CA 62.475 62.475 62.737 -0.262 RESID 43 (P): CB 32.084 32.084 33.290 -1.206 RESID 44 (T): N 113.050 113.050 112.617 0.433 RESID 44 (T): HA 4.487 4.487 4.626 -0.139 RESID 44 (T): CA 60.565 60.565 59.861 0.704 RESID 44 (T): CB 71.260 71.260 71.689 -0.429 RESID 44 (T): H 8.808 8.808 8.141 0.667 RESID 45 (E): N 120.700 120.700 122.240 -1.540 RESID 45 (E): HA 4.001 4.001 3.940 0.061 RESID 45 (E): CA 60.082 60.082 60.081 0.001 RESID 45 (E): CB 29.129 29.129 28.891 0.238 RESID 45 (E): H 8.842 8.842 9.002 -0.160 RESID 46 (A): N 120.880 120.880 121.368 -0.488 RESID 46 (A): HA 4.125 4.125 4.092 0.033 RESID 46 (A): CA 55.125 55.125 55.282 -0.158 RESID 46 (A): CB 18.342 18.342 18.183 0.159 RESID 46 (A): H 8.305 8.305 8.425 -0.120 RESID 47 (E): N 118.780 118.780 119.984 -1.204 RESID 47 (E): HA 4.040 4.040 4.061 -0.021 RESID 47 (E): CA 59.144 59.144 59.120 0.024 RESID 47 (E): CB 29.886 29.886 29.702 0.184 RESID 47 (E): H 7.736 7.736 7.540 0.196 RESID 48 (L): N 120.120 120.120 119.766 0.354 RESID 48 (L): HA 4.079 4.079 3.944 0.135 RESID 48 (L): CA 57.955 57.955 58.007 -0.051 RESID 48 (L): CB 42.516 42.516 41.898 0.618 RESID 48 (L): H 8.169 8.169 8.142 0.027 RESID 49 (Q): N 118.390 118.390 119.288 -0.898 RESID 49 (Q): HA 3.849 3.849 3.973 -0.124 RESID 49 (Q): CA 58.676 58.676 59.013 -0.337 RESID 49 (Q): CB 28.341 28.341 28.187 0.154 RESID 49 (Q): H 8.235 8.235 8.653 -0.418 RESID 50 (D): N 120.090 120.090 120.648 -0.558 RESID 50 (D): HA 4.439 4.439 4.362 0.077 RESID 50 (D): CA 57.643 57.643 57.072 0.571 RESID 50 (D): CB 40.366 40.366 40.380 -0.014 RESID 50 (D): H 8.164 8.164 8.207 -0.043 RESID 51 (M): N 119.330 119.330 119.240 0.090 RESID 51 (M): HA 4.021 4.021 4.117 -0.096 RESID 51 (M): CA 59.332 59.332 59.400 -0.068 RESID 51 (M): CB 33.713 33.713 33.176 0.537 RESID 51 (M): H 7.909 7.909 7.782 0.127 RESID 52 (I): N 118.080 118.080 116.526 1.554 RESID 52 (I): HA 3.581 3.581 3.760 -0.179 RESID 52 (I): CA 64.476 64.476 64.417 0.059 RESID 52 (I): CB 37.177 37.177 37.448 -0.271 RESID 52 (I): H 7.767 7.767 7.696 0.071 RESID 53 (N): N 117.980 117.980 119.050 -1.070 RESID 53 (N): HA 4.417 4.417 4.453 -0.036 RESID 53 (N): CA 55.988 55.988 56.144 -0.156 RESID 53 (N): CB 38.211 38.211 38.125 0.086 RESID 53 (N): H 8.669 8.669 8.608 0.061 RESID 54 (E): N 116.350 116.350 118.960 -2.610 RESID 54 (E): HA 4.066 4.066 4.084 -0.018 RESID 54 (E): CA 58.930 58.930 58.751 0.179 RESID 54 (E): CB 30.404 30.404 29.777 0.627 RESID 54 (E): H 7.566 7.566 7.975 -0.409 RESID 55 (V): N 110.520 110.520 117.652 -7.132 RESID 55 (V): HA 4.366 4.366 4.207 0.159 RESID 55 (V): CA 61.089 61.089 60.815 0.274 RESID 55 (V): CB 33.088 33.088 33.190 -0.102 RESID 55 (V): H 7.242 7.242 7.400 -0.158 RESID 56 (D): N 121.390 121.390 121.235 0.155 RESID 56 (D): HA 4.582 4.582 4.700 -0.118 RESID 56 (D): CA 53.916 53.916 53.221 0.695 RESID 56 (D): CB 40.588 40.588 40.427 0.161 RESID 56 (D): H 7.749 7.749 7.515 0.234 RESID 57 (A): N 131.640 131.640 129.139 2.501 RESID 57 (A): HA 4.247 4.247 4.328 -0.081 RESID 57 (A): CA 54.341 54.341 53.600 0.741 RESID 57 (A): CB 19.800 19.800 19.879 -0.079 RESID 57 (A): H 8.323 8.323 8.163 0.160 RESID 58 (D): N 114.000 114.000 116.521 -2.521 RESID 58 (D): HA 4.682 4.682 4.613 0.069 RESID 58 (D): CA 52.705 52.705 53.286 -0.581 RESID 58 (D): CB 39.931 39.931 40.683 -0.752 RESID 58 (D): H 8.240 8.240 7.999 0.241 RESID 59 (G): N 108.660 108.660 108.649 0.011 RESID 59 (G): CA 47.306 47.306 46.003 1.303 RESID 59 (G): H 7.635 7.635 8.625 -0.990 RESID 60 (N): N 118.730 118.730 118.978 -0.248 RESID 60 (N): HA 4.658 4.658 4.723 -0.065 RESID 60 (N): CA 52.805 52.805 52.032 0.773 RESID 60 (N): CB 37.716 37.716 38.702 -0.986 RESID 60 (N): H 8.184 8.184 9.109 -0.925 RESID 61 (G): N 113.430 113.430 109.890 3.540 RESID 61 (G): CA 45.753 45.753 46.348 -0.595 RESID 61 (G): H 10.605 10.605 8.457 2.148 RESID 62 (T): N 108.750 108.750 109.752 -1.002 RESID 62 (T): HA 4.874 4.874 4.920 -0.046 RESID 62 (T): CA 59.541 59.541 59.700 -0.159 RESID 62 (T): CB 72.168 72.168 72.354 -0.186 RESID 62 (T): H 7.699 7.699 8.308 -0.609 RESID 63 (I): N 123.510 123.510 122.964 0.546 RESID 63 (I): HA 5.160 5.160 4.684 0.476 RESID 63 (I): CA 59.959 59.959 60.407 -0.448 RESID 63 (I): CB 39.836 39.836 39.585 0.251 RESID 63 (I): H 8.823 8.823 8.118 0.705 RESID 64 (D): N 128.370 128.370 127.803 0.567 RESID 64 (D): HA 5.463 5.463 5.142 0.321 RESID 64 (D): CA 52.257 52.257 53.243 -0.986 RESID 64 (D): CB 42.416 42.416 42.467 -0.051 RESID 64 (D): H 8.946 8.946 8.298 0.648 RESID 65 (F): N 118.870 118.870 123.570 -4.700 RESID 65 (F): HA 4.028 4.028 3.847 0.181 RESID 65 (F): CA 63.404 63.404 63.327 0.077 RESID 65 (F): CB 36.123 36.123 36.895 -0.772 RESID 65 (F): H 9.000 9.000 8.552 0.448 RESID 66 (P): HA 3.918 3.918 3.703 0.215 RESID 66 (P): CA 66.799 66.799 66.105 0.694 RESID 66 (P): CB 30.789 30.789 30.991 -0.202 RESID 67 (E): N 117.930 117.930 118.648 -0.718 RESID 67 (E): HA 4.088 4.088 3.940 0.148 RESID 67 (E): CA 58.965 58.965 59.446 -0.481 RESID 67 (E): CB 29.677 29.677 29.179 0.498 RESID 67 (E): H 8.185 8.185 7.475 0.710 RESID 68 (F): N 123.830 123.830 121.282 2.548 RESID 68 (F): HA 3.957 3.957 4.125 -0.168 RESID 68 (F): CA 61.439 61.439 60.704 0.735 RESID 68 (F): CB 40.429 40.429 38.982 1.447 RESID 68 (F): H 8.794 8.794 8.188 0.606 RESID 69 (L): N 119.410 119.410 119.586 -0.176 RESID 69 (L): HA 3.394 3.394 3.337 0.057 RESID 69 (L): CA 58.042 58.042 57.772 0.270 RESID 69 (L): CB 41.246 41.246 41.074 0.172 RESID 69 (L): H 8.662 8.662 8.103 0.559 RESID 70 (T): N 115.700 115.700 115.318 0.382 RESID 70 (T): HA 3.783 3.783 3.746 0.037 RESID 70 (T): CA 66.623 66.623 66.702 -0.079 RESID 70 (T): CB 68.592 68.592 68.338 0.254 RESID 70 (T): H 7.744 7.744 7.714 0.030 RESID 71 (M): N 121.350 121.350 122.184 -0.834 RESID 71 (M): HA 3.889 3.889 3.852 0.037 RESID 71 (M): CA 58.859 58.859 59.611 -0.752 RESID 71 (M): CB 32.676 32.676 32.390 0.286 RESID 71 (M): H 7.622 7.622 7.429 0.193 RESID 72 (M): N 117.390 117.390 116.731 0.659 RESID 72 (M): HA 3.973 3.973 3.814 0.159 RESID 72 (M): CA 56.030 56.030 57.276 -1.246 RESID 72 (M): CB 30.934 30.934 30.818 0.116 RESID 72 (M): H 8.066 8.066 7.497 0.569 RESID 73 (A): N 121.670 121.670 120.355 1.315 RESID 73 (A): HA 4.103 4.103 4.011 0.092 RESID 73 (A): CA 54.517 54.517 54.366 0.151 RESID 73 (A): CB 18.381 18.381 18.158 0.223 RESID 73 (A): H 8.276 8.276 7.615 0.661 RESID 74 (R): N 117.220 117.220 119.663 -2.443 RESID 74 (R): HA 4.113 4.113 3.909 0.204 RESID 74 (R): CA 58.327 58.327 59.715 -1.389 RESID 74 (R): CB 30.378 30.378 30.018 0.360 RESID 74 (R): H 7.539 7.539 8.204 -0.665 RESID 75 (K): N 119.120 119.120 118.694 0.426 RESID 75 (K): HA 4.261 4.261 3.983 0.278 RESID 75 (K): CA 56.990 56.990 59.041 -2.051 RESID 75 (K): CB 32.412 32.412 32.161 0.251 RESID 75 (K): H 7.833 7.833 7.677 0.156 RESID 76 (M): N 118.860 118.860 118.588 0.272 RESID 76 (M): HA 4.370 4.370 4.164 0.206 RESID 76 (M): CA 56.700 56.700 58.256 -1.556 RESID 76 (M): CB 32.981 32.981 32.714 0.267 RESID 76 (M): H 8.000 8.000 7.343 0.657 RESID 77 (K): N 120.200 120.200 118.805 1.395 RESID 77 (K): HA 4.352 4.352 4.053 0.299 RESID 77 (K): CA 56.709 56.709 57.795 -1.086 RESID 77 (K): CB 33.138 33.138 33.421 -0.283 RESID 77 (K): H 7.866 7.866 7.759 0.107 RESID 78 (D): N 121.430 121.430 116.023 5.407 RESID 78 (D): HA 4.691 4.691 4.422 0.269 RESID 78 (D): CA 54.771 54.771 54.858 -0.087 RESID 78 (D): CB 41.222 41.222 39.966 1.256 RESID 78 (D): H 8.250 8.250 8.041 0.209 RESID 79 (T): N 114.390 114.390 113.588 0.802 RESID 79 (T): HA 4.337 4.337 4.435 -0.098 RESID 79 (T): CA 62.349 62.349 62.880 -0.531 RESID 79 (T): CB 69.875 69.875 69.104 0.771 RESID 79 (T): H 8.093 8.093 7.917 0.176 RESID 80 (D): N 123.460 123.460 120.582 2.878 RESID 80 (D): HA 4.721 4.721 4.468 0.253 RESID 80 (D): CA 54.655 54.655 56.381 -1.726 RESID 80 (D): CB 41.416 41.416 39.580 1.836 RESID 80 (D): H 8.455 8.455 8.718 -0.263 RESID 81 (S): N 117.440 117.440 115.790 1.650 RESID 81 (S): HA 4.455 4.455 4.124 0.331 RESID 81 (S): CA 59.571 59.571 61.358 -1.787 RESID 81 (S): CB 63.825 63.825 62.803 1.022 RESID 81 (S): H 8.505 8.505 8.333 0.172 RESID 82 (E): N 122.380 122.380 120.051 2.329 RESID 82 (E): HA 4.185 4.185 4.012 0.173 RESID 82 (E): CA 58.800 58.800 58.905 -0.105 RESID 82 (E): CB 29.660 29.660 29.041 0.619 RESID 82 (E): H 8.508 8.508 7.609 0.899 RESID 83 (E): N 119.670 119.670 119.534 0.136 RESID 83 (E): HA 4.085 4.085 4.084 0.001 RESID 83 (E): CA 59.576 59.576 59.170 0.406 RESID 83 (E): CB 29.410 29.410 29.625 -0.215 RESID 83 (E): H 8.297 8.297 7.899 0.398 RESID 84 (E): N 118.700 118.700 118.152 0.548 RESID 84 (E): HA 4.135 4.135 4.229 -0.094 RESID 84 (E): CA 59.523 59.523 57.869 1.654 RESID 84 (E): CB 29.607 29.607 29.040 0.567 RESID 84 (E): H 8.218 8.218 7.537 0.681 RESID 85 (I): N 121.500 121.500 120.320 1.180 RESID 85 (I): HA 3.981 3.981 3.862 0.119 RESID 85 (I): CA 64.941 64.941 65.768 -0.827 RESID 85 (I): CB 37.484 37.484 37.659 -0.175 RESID 85 (I): H 7.980 7.980 7.833 0.147 RESID 86 (R): N 121.710 121.710 118.204 3.506 RESID 86 (R): HA 4.186 4.186 4.286 -0.100 RESID 86 (R): CA 60.202 60.202 59.016 1.186 RESID 86 (R): CB 30.026 30.026 29.735 0.291 RESID 86 (R): H 8.471 8.471 7.968 0.503 RESID 87 (E): N 118.710 118.710 119.783 -1.073 RESID 87 (E): HA 4.179 4.179 4.154 0.025 RESID 87 (E): CA 58.995 58.995 59.188 -0.193 RESID 87 (E): CB 29.201 29.201 29.678 -0.477 RESID 87 (E): H 8.211 8.211 7.716 0.495 RESID 88 (A): N 121.910 121.910 122.041 -0.131 RESID 88 (A): HA 4.180 4.180 4.191 -0.011 RESID 88 (A): CA 55.275 55.275 55.237 0.038 RESID 88 (A): CB 17.936 17.936 18.375 -0.439 RESID 88 (A): H 8.037 8.037 8.314 -0.277 RESID 89 (F): N 118.790 118.790 118.619 0.171 RESID 89 (F): HA 3.188 3.188 3.756 -0.568 RESID 89 (F): CA 62.283 62.283 61.499 0.784 RESID 89 (F): CB 39.238 39.238 39.007 0.231 RESID 89 (F): H 8.623 8.623 8.011 0.612 RESID 90 (R): N 115.890 115.890 118.083 -2.193 RESID 90 (R): HA 3.906 3.906 4.161 -0.255 RESID 90 (R): CA 58.950 58.950 59.377 -0.427 RESID 90 (R): CB 30.414 30.414 30.130 0.284 RESID 90 (R): H 7.775 7.775 7.834 -0.059 RESID 91 (V): N 118.320 118.320 117.703 0.617 RESID 91 (V): HA 3.515 3.515 3.726 -0.211 RESID 91 (V): CA 65.726 65.726 64.914 0.812 RESID 91 (V): CB 31.579 31.579 31.855 -0.276 RESID 91 (V): H 7.538 7.538 7.227 0.311 RESID 92 (F): N 115.750 115.750 116.701 -0.951 RESID 92 (F): HA 4.247 4.247 4.159 0.088 RESID 92 (F): CA 60.241 60.241 60.541 -0.300 RESID 92 (F): CB 40.951 40.951 39.172 1.779 RESID 92 (F): H 7.381 7.381 7.888 -0.507 RESID 93 (D): N 116.590 116.590 117.993 -1.403 RESID 93 (D): HA 4.590 4.590 4.774 -0.184 RESID 93 (D): CA 52.466 52.466 52.489 -0.023 RESID 93 (D): CB 38.478 38.478 39.438 -0.959 RESID 93 (D): H 7.900 7.900 7.901 -0.001 RESID 94 (K): N 126.160 126.160 125.312 0.848 RESID 94 (K): HA 3.945 3.945 4.017 -0.072 RESID 94 (K): CA 59.072 59.072 58.355 0.717 RESID 94 (K): CB 32.589 32.589 32.596 -0.007 RESID 94 (K): H 7.790 7.790 7.944 -0.154 RESID 95 (D): N 114.060 114.060 116.328 -2.268 RESID 95 (D): HA 4.579 4.579 4.528 0.051 RESID 95 (D): CA 53.120 53.120 55.921 -2.801 RESID 95 (D): CB 40.043 40.043 41.289 -1.246 RESID 95 (D): H 8.237 8.237 9.370 -1.133 RESID 96 (G): N 109.410 109.410 107.220 2.190 RESID 96 (G): CA 47.263 47.263 46.256 1.007 RESID 96 (G): H 7.839 7.839 8.641 -0.802 RESID 97 (N): N 119.630 119.630 120.230 -0.600 RESID 97 (N): HA 4.659 4.659 4.664 -0.005 RESID 97 (N): CA 52.681 52.681 52.720 -0.039 RESID 97 (N): CB 38.311 38.311 38.587 -0.276 RESID 97 (N): H 8.377 8.377 8.007 0.370 RESID 98 (G): N 112.970 112.970 107.651 5.319 RESID 98 (G): CA 45.183 45.183 45.691 -0.508 RESID 98 (G): H 10.687 10.687 8.645 2.042 RESID 99 (Y): N 116.080 116.080 119.017 -2.937 RESID 99 (Y): HA 5.065 5.065 5.257 -0.192 RESID 99 (Y): CA 56.198 56.198 57.069 -0.871 RESID 99 (Y): CB 43.110 43.110 41.638 1.472 RESID 99 (Y): H 7.671 7.671 8.097 -0.425 RESID 100 (I): N 127.320 127.320 124.785 2.535 RESID 100 (I): HA 4.780 4.780 4.610 0.170 RESID 100 (I): CA 60.731 60.731 60.569 0.162 RESID 100 (I): CB 39.050 39.050 39.156 -0.106 RESID 100 (I): H 10.163 10.163 8.976 1.187 RESID 101 (S): N 123.810 123.810 123.194 0.616 RESID 101 (S): HA 4.898 4.898 4.830 0.068 RESID 101 (S): CA 55.840 55.840 56.531 -0.691 RESID 101 (S): CB 66.799 66.799 65.735 1.064 RESID 101 (S): H 8.970 8.970 8.059 0.911 RESID 102 (A): N 123.130 123.130 124.052 -0.922 RESID 102 (A): HA 3.927 3.927 4.138 -0.211 RESID 102 (A): CA 56.023 56.023 55.137 0.886 RESID 102 (A): CB 18.139 18.139 18.313 -0.174 RESID 102 (A): H 9.269 9.269 8.908 0.361 RESID 103 (A): N 118.460 118.460 120.691 -2.231 RESID 103 (A): HA 4.058 4.058 4.128 -0.070 RESID 103 (A): CA 55.250 55.250 54.644 0.606 RESID 103 (A): CB 18.492 18.492 18.064 0.429 RESID 103 (A): H 8.294 8.294 8.321 -0.027 RESID 104 (E): N 120.070 120.070 119.761 0.309 RESID 104 (E): HA 4.073 4.073 4.036 0.037 RESID 104 (E): CA 59.567 59.567 58.990 0.577 RESID 104 (E): CB 29.262 29.262 29.671 -0.409 RESID 104 (E): H 7.939 7.939 7.620 0.319 RESID 105 (L): N 120.990 120.990 120.422 0.568 RESID 105 (L): HA 4.133 4.133 4.090 0.043 RESID 105 (L): CA 58.618 58.618 57.785 0.833 RESID 105 (L): CB 42.210 42.210 41.996 0.214 RESID 105 (L): H 8.534 8.534 7.662 0.872 RESID 106 (R): N 117.580 117.580 118.542 -0.962 RESID 106 (R): HA 3.832 3.832 3.936 -0.104 RESID 106 (R): CA 60.041 60.041 59.510 0.531 RESID 106 (R): CB 30.648 30.648 29.965 0.683 RESID 106 (R): H 8.667 8.667 7.518 1.149 RESID 107 (H): N 118.880 118.880 118.977 -0.097 RESID 107 (H): HA 4.338 4.338 4.302 0.036 RESID 107 (H): CA 59.771 59.771 59.537 0.234 RESID 107 (H): CB 30.491 30.491 29.494 0.997 RESID 107 (H): H 8.071 8.071 7.739 0.332 RESID 108 (V): N 119.170 119.170 118.969 0.201 RESID 108 (V): HA 3.556 3.556 3.487 0.069 RESID 108 (V): CA 66.580 66.580 66.785 -0.205 RESID 108 (V): CB 31.920 31.920 31.449 0.471 RESID 108 (V): H 8.107 8.107 7.537 0.570 RESID 109 (M): N 116.290 116.290 118.220 -1.930 RESID 109 (M): HA 4.326 4.326 4.071 0.255 RESID 109 (M): CA 57.824 57.824 59.430 -1.606 RESID 109 (M): CB 31.052 31.052 32.388 -1.336 RESID 109 (M): H 8.280 8.280 7.745 0.535 RESID 110 (T): N 115.190 115.190 115.971 -0.781 RESID 110 (T): HA 4.166 4.166 4.005 0.161 RESID 110 (T): CA 66.182 66.182 66.057 0.125 RESID 110 (T): CB 68.951 68.951 68.285 0.666 RESID 110 (T): H 8.244 8.244 8.472 -0.228 RESID 111 (N): N 122.310 122.310 119.221 3.089 RESID 111 (N): HA 4.502 4.502 4.533 -0.031 RESID 111 (N): CA 55.931 55.931 55.400 0.531 RESID 111 (N): CB 38.585 38.585 38.539 0.046 RESID 111 (N): H 7.904 7.904 8.148 -0.244 RESID 112 (L): N 118.850 118.850 117.346 1.504 RESID 112 (L): HA 4.354 4.354 4.575 -0.221 RESID 112 (L): CA 55.274 55.274 54.901 0.373 RESID 112 (L): CB 42.218 42.218 42.583 -0.365 RESID 112 (L): H 7.873 7.873 8.031 -0.158 RESID 113 (G): N 106.700 106.700 108.015 -1.315 RESID 113 (G): CA 45.596 45.596 45.564 0.032 RESID 113 (G): H 7.844 7.844 8.164 -0.320 RESID 114 (E): N 120.140 120.140 118.337 1.803 RESID 114 (E): HA 4.459 4.459 4.425 0.034 RESID 114 (E): CA 55.046 55.046 55.369 -0.323 RESID 114 (E): CB 30.469 30.469 31.564 -1.095 RESID 114 (E): H 7.946 7.946 8.333 -0.387 RESID 115 (K): N 124.130 124.130 122.236 1.894 RESID 115 (K): HA 4.394 4.394 4.209 0.185 RESID 115 (K): CA 55.794 55.794 56.836 -1.042 RESID 115 (K): CB 32.191 32.191 32.889 -0.698 RESID 115 (K): H 8.646 8.646 8.382 0.264 RESID 116 (L): N 124.840 124.840 126.816 -1.976 RESID 116 (L): HA 4.793 4.793 4.766 0.027 RESID 116 (L): CA 54.127 54.127 53.303 0.824 RESID 116 (L): CB 44.934 44.934 43.683 1.251 RESID 116 (L): H 8.097 8.097 8.273 -0.176 RESID 117 (T): N 114.690 114.690 110.137 4.553 RESID 117 (T): HA 4.492 4.492 4.492 0.000 RESID 117 (T): CA 60.751 60.751 60.744 0.007 RESID 117 (T): CB 71.303 71.303 70.572 0.731 RESID 117 (T): H 9.252 9.252 7.922 1.330 RESID 118 (D): N 121.130 121.130 123.544 -2.414 RESID 118 (D): HA 4.232 4.232 4.324 -0.092 RESID 118 (D): CA 58.080 58.080 57.909 0.171 RESID 118 (D): CB 39.870 39.870 40.450 -0.580 RESID 118 (D): H 8.936 8.936 8.950 -0.014 RESID 119 (E): N 119.110 119.110 119.464 -0.354 RESID 119 (E): HA 4.117 4.117 4.078 0.039 RESID 119 (E): CA 60.043 60.043 59.821 0.222 RESID 119 (E): CB 29.135 29.135 29.242 -0.107 RESID 119 (E): H 8.715 8.715 8.804 -0.089 RESID 120 (E): N 120.680 120.680 119.296 1.384 RESID 120 (E): HA 4.062 4.062 4.101 -0.039 RESID 120 (E): CA 59.138 59.138 59.193 -0.055 RESID 120 (E): CB 30.420 30.420 29.574 0.846 RESID 120 (E): H 7.809 7.809 7.569 0.240 RESID 121 (V): N 120.660 120.660 119.468 1.192 RESID 121 (V): HA 3.637 3.637 3.839 -0.202 RESID 121 (V): CA 67.003 67.003 65.183 1.820 RESID 121 (V): CB 31.463 31.463 31.249 0.214 RESID 121 (V): H 8.079 8.079 7.878 0.201 RESID 122 (D): N 119.590 119.590 120.736 -1.146 RESID 122 (D): HA 4.349 4.349 4.329 0.020 RESID 122 (D): CA 57.718 57.718 57.894 -0.176 RESID 122 (D): CB 40.593 40.593 40.825 -0.232 RESID 122 (D): H 8.124 8.124 8.677 -0.553 RESID 123 (E): N 119.760 119.760 119.495 0.265 RESID 123 (E): HA 4.051 4.051 4.012 0.039 RESID 123 (E): CA 59.144 59.144 58.937 0.207 RESID 123 (E): CB 29.161 29.161 29.591 -0.430 RESID 123 (E): H 8.034 8.034 8.130 -0.096 RESID 124 (M): N 119.580 119.580 120.340 -0.760 RESID 124 (M): HA 4.024 4.024 4.075 -0.051 RESID 124 (M): CA 59.353 59.353 59.454 -0.101 RESID 124 (M): CB 33.497 33.497 32.673 0.824 RESID 124 (M): H 7.871 7.871 7.481 0.390 RESID 125 (I): N 118.210 118.210 118.730 -0.520 RESID 125 (I): HA 3.524 3.524 3.681 -0.157 RESID 125 (I): CA 63.855 63.855 64.787 -0.932 RESID 125 (I): CB 36.457 36.457 37.074 -0.617 RESID 125 (I): H 7.953 7.953 7.933 0.020 RESID 126 (R): N 118.420 118.420 120.313 -1.893 RESID 126 (R): HA 4.038 4.038 3.926 0.112 RESID 126 (R): CA 59.809 59.809 59.559 0.249 RESID 126 (R): CB 30.311 30.311 30.239 0.072 RESID 126 (R): H 8.228 8.228 7.935 0.293 RESID 127 (E): N 115.830 115.830 118.108 -2.278 RESID 127 (E): HA 4.026 4.026 4.177 -0.151 RESID 127 (E): CA 58.489 58.489 58.507 -0.018 RESID 127 (E): CB 29.435 29.435 30.067 -0.632 RESID 127 (E): H 7.950 7.950 7.967 -0.017 RESID 128 (A): N 119.010 119.010 119.865 -0.855 RESID 128 (A): HA 4.444 4.444 4.198 0.246 RESID 128 (A): CA 52.125 52.125 52.966 -0.841 RESID 128 (A): CB 21.322 21.322 19.367 1.955 RESID 128 (A): H 7.386 7.386 7.467 -0.081 RESID 129 (D): N 117.790 117.790 118.626 -0.836 RESID 129 (D): HA 4.516 4.516 4.522 -0.006 RESID 129 (D): CA 54.190 54.190 54.480 -0.290 RESID 129 (D): CB 40.587 40.587 40.062 0.525 RESID 129 (D): H 7.913 7.913 7.697 0.216 RESID 130 (I): N 127.770 127.770 125.092 2.678 RESID 130 (I): HA 3.938 3.938 4.055 -0.117 RESID 130 (I): CA 63.431 63.431 62.715 0.716 RESID 130 (I): CB 38.748 38.748 38.625 0.123 RESID 130 (I): H 8.332 8.332 7.869 0.463 RESID 131 (D): N 116.680 116.680 119.421 -2.741 RESID 131 (D): HA 4.493 4.493 4.510 -0.017 RESID 131 (D): CA 53.734 53.734 54.576 -0.842 RESID 131 (D): CB 40.062 40.062 41.403 -1.341 RESID 131 (D): H 8.371 8.371 9.128 -0.757 RESID 132 (G): N 108.680 108.680 108.905 -0.225 RESID 132 (G): CA 47.587 47.587 45.359 2.228 RESID 132 (G): H 7.636 7.636 8.650 -1.014 RESID 133 (D): N 120.930 120.930 120.768 0.162 RESID 133 (D): HA 4.530 4.530 4.574 -0.044 RESID 133 (D): CA 53.845 53.845 53.574 0.271 RESID 133 (D): CB 40.322 40.322 40.811 -0.489 RESID 133 (D): H 8.378 8.378 8.803 -0.425 RESID 134 (G): N 112.990 112.990 108.537 4.453 RESID 134 (G): CA 45.855 45.855 45.459 0.396 RESID 134 (G): H 10.401 10.401 9.051 1.350 RESID 135 (Q): N 115.490 115.490 117.614 -2.124 RESID 135 (Q): HA 4.887 4.887 4.717 0.170 RESID 135 (Q): CA 53.289 53.289 54.045 -0.756 RESID 135 (Q): CB 32.515 32.515 33.461 -0.946 RESID 135 (Q): H 8.007 8.007 8.547 -0.540 RESID 136 (V): N 125.480 125.480 122.384 3.096 RESID 136 (V): HA 5.213 5.213 4.584 0.629 RESID 136 (V): CA 61.784 61.784 62.260 -0.476 RESID 136 (V): CB 33.839 33.839 32.484 1.355 RESID 136 (V): H 9.167 9.167 8.157 1.010 RESID 137 (N): N 129.140 129.140 124.811 4.329 RESID 137 (N): HA 5.288 5.288 5.161 0.127 RESID 137 (N): CA 51.176 51.176 50.599 0.577 RESID 137 (N): CB 38.446 38.446 40.041 -1.595 RESID 137 (N): H 9.576 9.576 7.890 1.686 RESID 138 (Y): N 118.600 118.600 121.012 -2.412 RESID 138 (Y): HA 3.456 3.456 4.020 -0.564 RESID 138 (Y): CA 62.842 62.842 63.353 -0.511 RESID 138 (Y): CB 37.805 37.805 37.913 -0.108 RESID 138 (Y): H 8.464 8.464 8.569 -0.105 RESID 139 (E): N 118.470 118.470 119.040 -0.570 RESID 139 (E): HA 3.686 3.686 3.904 -0.218 RESID 139 (E): CA 60.456 60.456 60.571 -0.115 RESID 139 (E): CB 29.008 29.008 29.021 -0.013 RESID 139 (E): H 8.152 8.152 8.910 -0.758 RESID 140 (E): N 119.970 119.970 120.031 -0.061 RESID 140 (E): HA 4.025 4.025 4.086 -0.061 RESID 140 (E): CA 58.655 58.655 59.185 -0.530 RESID 140 (E): CB 29.868 29.868 29.437 0.431 RESID 140 (E): H 8.815 8.815 8.362 0.453 RESID 141 (F): N 124.860 124.860 121.498 3.362 RESID 141 (F): HA 4.000 4.000 4.212 -0.212 RESID 141 (F): CA 61.733 61.733 61.357 0.376 RESID 141 (F): CB 40.089 40.089 39.444 0.645 RESID 141 (F): H 8.927 8.927 8.696 0.231 RESID 142 (V): N 119.400 119.400 118.744 0.656 RESID 142 (V): HA 3.152 3.152 3.434 -0.282 RESID 142 (V): CA 67.139 67.139 66.701 0.438 RESID 142 (V): CB 31.622 31.622 31.548 0.074 RESID 142 (V): H 8.635 8.635 8.840 -0.205 RESID 143 (Q): N 118.420 118.420 117.503 0.917 RESID 143 (Q): HA 3.902 3.902 3.994 -0.092 RESID 143 (Q): CA 58.894 58.894 58.165 0.729 RESID 143 (Q): CB 28.186 28.186 28.428 -0.242 RESID 143 (Q): H 7.516 7.516 7.927 -0.411 RESID 144 (M): N 119.410 119.410 116.735 2.675 RESID 144 (M): HA 4.113 4.113 4.192 -0.079 RESID 144 (M): CA 58.360 58.360 57.582 0.778 RESID 144 (M): CB 33.188 33.188 32.845 0.343 RESID 144 (M): H 7.867 7.867 7.788 0.079 RESID 145 (M): N 114.770 114.770 115.920 -1.150 RESID 145 (M): HA 4.263 4.263 4.168 0.095 RESID 145 (M): CA 55.607 55.607 58.237 -2.630 RESID 145 (M): CB 32.224 32.224 32.791 -0.567 RESID 145 (M): H 7.796 7.796 7.311 0.485 RESID 146 (T): N 111.500 111.500 114.722 -3.222 RESID 146 (T): HA 4.325 4.325 4.186 0.139 RESID 146 (T): CA 62.420 62.420 62.340 0.079 RESID 146 (T): CB 70.327 70.327 67.172 3.155 RESID 146 (T): H 7.591 7.591 7.734 -0.143 RESID 147 (A): N 127.110 127.110 124.808 2.302 RESID 147 (A): HA 4.319 4.319 4.580 -0.261 RESID 147 (A): CA 52.991 52.991 50.913 2.078 RESID 147 (A): CB 19.162 19.162 20.994 -1.832 RESID 147 (A): H 7.827 7.827 8.079 -0.252 N HA C CA CB H RESID 3 (Q): -0.023 -0.152 ----- 0.308 0.172 0.690 RESID 4 (L): -2.171 -0.073 ----- -0.095 -1.577 -0.038 RESID 5 (T): 0.255 -0.117 ----- 0.001 -0.501 0.648 RESID 6 (E): -1.977 0.024 ----- 0.720 -0.117 -0.035 RESID 7 (E): 1.458 0.120 ----- 0.709 0.084 0.061 RESID 8 (Q): 2.144 0.065 ----- 0.287 0.822 0.257 RESID 9 (I): -0.621 -0.166 ----- 1.234 0.184 0.899 RESID 10 (A): -0.645 0.224 ----- 0.007 -0.038 0.046 RESID 11 (E): 0.685 0.166 ----- 0.226 -0.205 -0.180 RESID 12 (F): 2.642 0.316 ----- 0.094 -0.859 0.941 RESID 13 (K): 1.867 -0.123 ----- -0.340 -0.243 0.468 RESID 14 (E): 1.517 0.014 ----- -0.161 -0.419 0.060 RESID 15 (A): 1.042 0.035 ----- 0.609 -0.387 0.479 RESID 16 (F): -0.718 -0.668 ----- 1.280 0.587 -0.109 RESID 17 (S): -0.956 0.144 ----- -0.103 0.572 0.118 RESID 18 (L): 1.205 0.036 ----- -0.061 -0.378 -0.095 RESID 19 (F): -0.223 0.096 ----- -0.884 2.622 -0.203 RESID 20 (D): -1.154 -0.187 ----- 0.037 -0.084 0.460 RESID 21 (K): 0.808 0.048 ----- -0.156 0.280 -0.070 RESID 22 (D): -3.864 0.197 ----- -1.924 -1.328 0.427 RESID 23 (G): 1.535 ----- ----- 1.326 ----- -0.241 RESID 24 (D): 0.671 -0.062 ----- 1.029 0.469 0.386 RESID 25 (G): 4.201 ----- ----- -0.217 ----- 2.404 RESID 26 (T): 1.366 0.105 ----- 0.013 0.736 -0.386 RESID 27 (I): 2.015 0.228 ----- 0.699 0.075 1.507 RESID 28 (T): 0.467 -0.030 ----- -0.423 0.597 0.537 RESID 29 (T): -2.695 -0.101 ----- 0.530 -0.467 0.270 RESID 30 (K): -0.048 0.166 ----- -0.259 0.666 -0.695 RESID 31 (E): 1.822 0.040 ----- 0.315 0.218 0.239 RESID 32 (L): -0.426 0.064 ----- 0.236 0.583 0.618 RESID 33 (G): -0.138 ----- ----- ----- ----- 0.530 RESID 34 (T): -0.836 0.009 ----- -0.051 0.130 0.120 RESID 35 (V): 0.329 -0.256 ----- 1.635 0.073 0.133 RESID 36 (M): -0.670 -0.065 ----- 0.606 -0.573 -0.168 RESID 37 (R): -0.480 0.790 ----- -0.066 0.340 -0.078 RESID 38 (S): 4.172 0.220 ----- 0.675 0.094 0.442 RESID 39 (L): -0.664 0.313 ----- -0.698 0.123 -0.019 RESID 40 (G): -0.645 ----- ----- 0.074 ----- 0.114 RESID 41 (Q): 0.116 0.027 ----- 0.329 -1.302 0.077 RESID 42 (N): -1.233 0.180 ----- -0.063 1.041 0.333 RESID 43 (P): ----- -0.014 ----- -0.262 -1.206 ----- RESID 44 (T): 0.433 -0.139 ----- 0.704 -0.429 0.667 RESID 45 (E): -1.540 0.061 ----- 0.001 0.238 -0.160 RESID 46 (A): -0.488 0.033 ----- -0.158 0.159 -0.120 RESID 47 (E): -1.204 -0.021 ----- 0.024 0.184 0.196 RESID 48 (L): 0.354 0.135 ----- -0.051 0.618 0.027 RESID 49 (Q): -0.898 -0.124 ----- -0.337 0.154 -0.418 RESID 50 (D): -0.558 0.077 ----- 0.571 -0.014 -0.043 RESID 51 (M): 0.090 -0.096 ----- -0.068 0.537 0.127 RESID 52 (I): 1.554 -0.179 ----- 0.059 -0.271 0.071 RESID 53 (N): -1.070 -0.036 ----- -0.156 0.086 0.061 RESID 54 (E): -2.610 -0.018 ----- 0.179 0.627 -0.409 RESID 55 (V): -7.132 0.159 ----- 0.274 -0.102 -0.158 RESID 56 (D): 0.155 -0.118 ----- 0.695 0.161 0.234 RESID 57 (A): 2.501 -0.081 ----- 0.741 -0.079 0.160 RESID 58 (D): -2.521 0.069 ----- -0.581 -0.752 0.241 RESID 59 (G): 0.011 ----- ----- 1.303 ----- -0.990 RESID 60 (N): -0.248 -0.065 ----- 0.773 -0.986 -0.925 RESID 61 (G): 3.540 ----- ----- -0.595 ----- 2.148 RESID 62 (T): -1.002 -0.046 ----- -0.159 -0.186 -0.609 RESID 63 (I): 0.546 0.476 ----- -0.448 0.251 0.705 RESID 64 (D): 0.567 0.321 ----- -0.986 -0.051 0.648 RESID 65 (F): -4.700 0.181 ----- 0.077 -0.772 0.448 RESID 66 (P): ----- 0.215 ----- 0.694 -0.202 ----- RESID 67 (E): -0.718 0.148 ----- -0.481 0.498 0.710 RESID 68 (F): 2.548 -0.168 ----- 0.735 1.447 0.606 RESID 69 (L): -0.176 0.057 ----- 0.270 0.172 0.559 RESID 70 (T): 0.382 0.037 ----- -0.079 0.254 0.030 RESID 71 (M): -0.834 0.037 ----- -0.752 0.286 0.193 RESID 72 (M): 0.659 0.159 ----- -1.246 0.116 0.569 RESID 73 (A): 1.315 0.092 ----- 0.151 0.223 0.661 RESID 74 (R): -2.443 0.204 ----- -1.389 0.360 -0.665 RESID 75 (K): 0.426 0.278 ----- -2.051 0.251 0.156 RESID 76 (M): 0.272 0.206 ----- -1.556 0.267 0.657 RESID 77 (K): 1.395 0.299 ----- -1.086 -0.283 0.107 RESID 78 (D): 5.407 0.269 ----- -0.087 1.256 0.209 RESID 79 (T): 0.802 -0.098 ----- -0.531 0.771 0.176 RESID 80 (D): 2.878 0.253 ----- -1.726 1.836 -0.263 RESID 81 (S): 1.650 0.331 ----- -1.787 1.022 0.172 RESID 82 (E): 2.329 0.173 ----- -0.105 0.619 0.899 RESID 83 (E): 0.136 0.001 ----- 0.406 -0.215 0.398 RESID 84 (E): 0.548 -0.094 ----- 1.654 0.567 0.681 RESID 85 (I): 1.180 0.119 ----- -0.827 -0.175 0.147 RESID 86 (R): 3.506 -0.100 ----- 1.186 0.291 0.503 RESID 87 (E): -1.073 0.025 ----- -0.193 -0.477 0.495 RESID 88 (A): -0.131 -0.011 ----- 0.038 -0.439 -0.277 RESID 89 (F): 0.171 -0.568 ----- 0.784 0.231 0.612 RESID 90 (R): -2.193 -0.255 ----- -0.427 0.284 -0.059 RESID 91 (V): 0.617 -0.211 ----- 0.812 -0.276 0.311 RESID 92 (F): -0.951 0.088 ----- -0.300 1.779 -0.507 RESID 93 (D): -1.403 -0.184 ----- -0.023 -0.959 -0.001 RESID 94 (K): 0.848 -0.072 ----- 0.717 -0.007 -0.154 RESID 95 (D): -2.268 0.051 ----- -2.801 -1.246 -1.133 RESID 96 (G): 2.190 ----- ----- 1.007 ----- -0.802 RESID 97 (N): -0.600 -0.005 ----- -0.039 -0.276 0.370 RESID 98 (G): 5.319 ----- ----- -0.508 ----- 2.042 RESID 99 (Y): -2.937 -0.192 ----- -0.871 1.472 -0.425 RESID 100 (I): 2.535 0.170 ----- 0.162 -0.106 1.187 RESID 101 (S): 0.616 0.068 ----- -0.691 1.064 0.911 RESID 102 (A): -0.922 -0.211 ----- 0.886 -0.174 0.361 RESID 103 (A): -2.231 -0.070 ----- 0.606 0.429 -0.027 RESID 104 (E): 0.309 0.037 ----- 0.577 -0.409 0.319 RESID 105 (L): 0.568 0.043 ----- 0.833 0.214 0.872 RESID 106 (R): -0.962 -0.104 ----- 0.531 0.683 1.149 RESID 107 (H): -0.097 0.036 ----- 0.234 0.997 0.332 RESID 108 (V): 0.201 0.069 ----- -0.205 0.471 0.570 RESID 109 (M): -1.930 0.255 ----- -1.606 -1.336 0.535 RESID 110 (T): -0.781 0.161 ----- 0.125 0.666 -0.228 RESID 111 (N): 3.089 -0.031 ----- 0.531 0.046 -0.244 RESID 112 (L): 1.504 -0.221 ----- 0.373 -0.365 -0.158 RESID 113 (G): -1.315 ----- ----- 0.032 ----- -0.320 RESID 114 (E): 1.803 0.034 ----- -0.323 -1.095 -0.387 RESID 115 (K): 1.894 0.185 ----- -1.042 -0.698 0.264 RESID 116 (L): -1.976 0.027 ----- 0.824 1.251 -0.176 RESID 117 (T): 4.553 0.000 ----- 0.007 0.731 1.330 RESID 118 (D): -2.414 -0.092 ----- 0.171 -0.580 -0.014 RESID 119 (E): -0.354 0.039 ----- 0.222 -0.107 -0.089 RESID 120 (E): 1.384 -0.039 ----- -0.055 0.846 0.240 RESID 121 (V): 1.192 -0.202 ----- 1.820 0.214 0.201 RESID 122 (D): -1.146 0.020 ----- -0.176 -0.232 -0.553 RESID 123 (E): 0.265 0.039 ----- 0.207 -0.430 -0.096 RESID 124 (M): -0.760 -0.051 ----- -0.101 0.824 0.390 RESID 125 (I): -0.520 -0.157 ----- -0.932 -0.617 0.020 RESID 126 (R): -1.893 0.112 ----- 0.249 0.072 0.293 RESID 127 (E): -2.278 -0.151 ----- -0.018 -0.632 -0.017 RESID 128 (A): -0.855 0.246 ----- -0.841 1.955 -0.081 RESID 129 (D): -0.836 -0.006 ----- -0.290 0.525 0.216 RESID 130 (I): 2.678 -0.117 ----- 0.716 0.123 0.463 RESID 131 (D): -2.741 -0.017 ----- -0.842 -1.341 -0.757 RESID 132 (G): -0.225 ----- ----- 2.228 ----- -1.014 RESID 133 (D): 0.162 -0.044 ----- 0.271 -0.489 -0.425 RESID 134 (G): 4.453 ----- ----- 0.396 ----- 1.350 RESID 135 (Q): -2.124 0.170 ----- -0.756 -0.946 -0.540 RESID 136 (V): 3.096 0.629 ----- -0.476 1.355 1.010 RESID 137 (N): 4.329 0.127 ----- 0.577 -1.595 1.686 RESID 138 (Y): -2.412 -0.564 ----- -0.511 -0.108 -0.105 RESID 139 (E): -0.570 -0.218 ----- -0.115 -0.013 -0.758 RESID 140 (E): -0.061 -0.061 ----- -0.530 0.431 0.453 RESID 141 (F): 3.362 -0.212 ----- 0.376 0.645 0.231 RESID 142 (V): 0.656 -0.282 ----- 0.438 0.074 -0.205 RESID 143 (Q): 0.917 -0.092 ----- 0.729 -0.242 -0.411 RESID 144 (M): 2.675 -0.079 ----- 0.778 0.343 0.079 RESID 145 (M): -1.150 0.095 ----- -2.630 -0.567 0.485 RESID 146 (T): -3.222 0.139 ----- 0.079 3.155 -0.143 RESID 147 (A): 2.302 -0.261 ----- 2.078 -1.832 -0.252 DATA CS_STAT_INFO N RMS: 1.972 ppm Count: 143 Average Difference: -0.179 +/- 1.970 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 157 Average Difference: -0.041 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.808 ppm Count: 145 Average Difference: -0.024 +/- 0.810 ppm DATA CS_STAT_INFO CB RMS: 0.779 ppm Count: 135 Average Difference: -0.097 +/- 0.776 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 143 Average Difference: -0.194 +/- 0.578 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.654 4.654 4.619 0.035 RESID 2 (D): CA 54.799 54.799 55.043 -0.244 RESID 2 (D): CB 41.496 41.496 41.366 0.130 RESID 3 (Q): N 119.900 119.900 118.780 1.120 RESID 3 (Q): HA 4.399 4.399 4.552 -0.153 RESID 3 (Q): CA 55.646 55.646 55.050 0.596 RESID 3 (Q): CB 29.996 29.996 31.004 -1.008 RESID 3 (Q): H 8.385 8.385 7.724 0.661 RESID 4 (L): N 123.270 123.270 121.888 1.382 RESID 4 (L): HA 4.681 4.681 4.688 -0.007 RESID 4 (L): CA 54.516 54.516 53.848 0.668 RESID 4 (L): CB 43.666 43.666 44.862 -1.196 RESID 4 (L): H 8.351 8.351 8.326 0.025 RESID 5 (T): N 113.150 113.150 113.032 0.118 RESID 5 (T): HA 4.479 4.479 4.564 -0.085 RESID 5 (T): CA 60.553 60.553 60.831 -0.278 RESID 5 (T): CB 71.232 71.232 71.354 -0.122 RESID 5 (T): H 8.764 8.764 8.323 0.441 RESID 6 (E): N 120.490 120.490 122.811 -2.321 RESID 6 (E): HA 3.994 3.994 4.006 -0.012 RESID 6 (E): CA 60.091 60.091 59.702 0.389 RESID 6 (E): CB 29.307 29.307 29.281 0.026 RESID 6 (E): H 9.066 9.066 9.049 0.017 RESID 7 (E): N 119.640 119.640 118.702 0.938 RESID 7 (E): HA 4.081 4.081 3.950 0.131 RESID 7 (E): CA 60.055 60.055 59.381 0.674 RESID 7 (E): CB 29.194 29.194 29.202 -0.008 RESID 7 (E): H 8.769 8.769 8.643 0.126 RESID 8 (Q): N 120.420 120.420 118.409 2.011 RESID 8 (Q): HA 3.857 3.857 3.700 0.157 RESID 8 (Q): CA 58.691 58.691 58.322 0.369 RESID 8 (Q): CB 29.295 29.295 28.446 0.849 RESID 8 (Q): H 7.779 7.779 7.488 0.291 RESID 9 (I): N 119.530 119.530 120.040 -0.510 RESID 9 (I): HA 3.699 3.699 3.787 -0.088 RESID 9 (I): CA 66.284 66.284 65.065 1.219 RESID 9 (I): CB 37.882 37.882 37.663 0.219 RESID 9 (I): H 8.391 8.391 7.525 0.866 RESID 10 (A): N 121.270 121.270 121.893 -0.623 RESID 10 (A): HA 4.140 4.140 3.995 0.145 RESID 10 (A): CA 55.569 55.569 55.498 0.071 RESID 10 (A): CB 17.977 17.977 17.892 0.084 RESID 10 (A): H 8.040 8.040 7.770 0.270 RESID 11 (E): N 119.830 119.830 119.315 0.515 RESID 11 (E): HA 4.159 4.159 4.084 0.075 RESID 11 (E): CA 59.438 59.438 59.322 0.116 RESID 11 (E): CB 29.098 29.098 29.363 -0.265 RESID 11 (E): H 7.841 7.841 7.874 -0.033 RESID 12 (F): N 120.250 120.250 117.935 2.315 RESID 12 (F): HA 5.033 5.033 4.807 0.226 RESID 12 (F): CA 59.113 59.113 58.139 0.974 RESID 12 (F): CB 37.727 37.727 38.658 -0.931 RESID 12 (F): H 8.641 8.641 7.764 0.877 RESID 13 (K): N 123.680 123.680 121.607 2.073 RESID 13 (K): HA 4.038 4.038 4.216 -0.178 RESID 13 (K): CA 60.228 60.228 60.650 -0.422 RESID 13 (K): CB 32.020 32.020 32.288 -0.268 RESID 13 (K): H 9.273 9.273 8.932 0.341 RESID 14 (E): N 120.480 120.480 118.827 1.653 RESID 14 (E): HA 4.150 4.150 4.107 0.043 RESID 14 (E): CA 59.283 59.283 59.433 -0.150 RESID 14 (E): CB 29.163 29.163 29.689 -0.526 RESID 14 (E): H 7.873 7.873 7.881 -0.008 RESID 15 (A): N 122.590 122.590 121.586 1.004 RESID 15 (A): HA 4.285 4.285 4.269 0.016 RESID 15 (A): CA 55.370 55.370 54.779 0.591 RESID 15 (A): CB 18.190 18.190 18.596 -0.406 RESID 15 (A): H 8.045 8.045 7.573 0.472 RESID 16 (F): N 119.110 119.110 119.893 -0.783 RESID 16 (F): HA 3.314 3.314 4.012 -0.698 RESID 16 (F): CA 62.091 62.091 61.085 1.006 RESID 16 (F): CB 39.813 39.813 39.327 0.486 RESID 16 (F): H 8.804 8.804 8.973 -0.169 RESID 17 (S): N 113.200 113.200 114.181 -0.981 RESID 17 (S): HA 4.139 4.139 4.088 0.051 RESID 17 (S): CA 61.542 61.542 61.513 0.029 RESID 17 (S): CB 63.424 63.424 62.831 0.592 RESID 17 (S): H 8.083 8.083 8.029 0.054 RESID 18 (L): N 120.840 120.840 119.904 0.936 RESID 18 (L): HA 3.981 3.981 3.971 0.010 RESID 18 (L): CA 57.258 57.258 57.353 -0.095 RESID 18 (L): CB 41.565 41.565 41.971 -0.406 RESID 18 (L): H 7.436 7.436 7.499 -0.063 RESID 19 (F): N 114.020 114.020 114.231 -0.211 RESID 19 (F): HA 4.237 4.237 4.143 0.094 RESID 19 (F): CA 59.258 59.258 60.132 -0.874 RESID 19 (F): CB 41.732 41.732 39.104 2.628 RESID 19 (F): H 7.180 7.180 7.396 -0.216 RESID 20 (D): N 117.440 117.440 118.252 -0.812 RESID 20 (D): HA 4.579 4.579 4.600 -0.021 RESID 20 (D): CA 52.295 52.295 52.511 -0.216 RESID 20 (D): CB 39.167 39.167 39.271 -0.104 RESID 20 (D): H 7.844 7.844 7.450 0.394 RESID 21 (K): N 124.410 124.410 124.207 0.203 RESID 21 (K): HA 3.990 3.990 3.968 0.022 RESID 21 (K): CA 58.379 58.379 58.668 -0.289 RESID 21 (K): CB 32.623 32.623 32.436 0.187 RESID 21 (K): H 7.728 7.728 7.834 -0.106 RESID 22 (D): N 114.060 114.060 117.732 -3.672 RESID 22 (D): HA 4.625 4.625 4.475 0.150 RESID 22 (D): CA 52.921 52.921 55.728 -2.807 RESID 22 (D): CB 39.728 39.728 40.834 -1.106 RESID 22 (D): H 8.095 8.095 8.861 -0.766 RESID 23 (G): N 109.390 109.390 107.672 1.718 RESID 23 (G): CA 47.250 47.250 46.070 1.180 RESID 23 (G): H 7.717 7.717 7.834 -0.117 RESID 24 (D): N 120.860 120.860 120.215 0.645 RESID 24 (D): HA 4.564 4.564 4.627 -0.063 RESID 24 (D): CA 53.918 53.918 52.910 1.008 RESID 24 (D): CB 40.569 40.569 40.134 0.435 RESID 24 (D): H 8.472 8.472 8.119 0.353 RESID 25 (G): N 113.090 113.090 108.901 4.189 RESID 25 (G): CA 45.542 45.542 45.693 -0.151 RESID 25 (G): H 10.619 10.619 8.238 2.381 RESID 26 (T): N 112.600 112.600 110.475 2.125 RESID 26 (T): HA 5.391 5.391 5.248 0.143 RESID 26 (T): CA 59.883 59.883 59.703 0.180 RESID 26 (T): CB 72.786 72.786 72.535 0.251 RESID 26 (T): H 8.211 8.211 8.563 -0.352 RESID 27 (I): N 126.830 126.830 124.146 2.684 RESID 27 (I): HA 4.895 4.895 4.583 0.312 RESID 27 (I): CA 60.856 60.856 60.304 0.552 RESID 27 (I): CB 39.926 39.926 39.900 0.026 RESID 27 (I): H 9.876 9.876 8.409 1.467 RESID 28 (T): N 116.500 116.500 117.967 -1.467 RESID 28 (T): HA 4.811 4.811 4.970 -0.159 RESID 28 (T): CA 59.216 59.216 59.690 -0.474 RESID 28 (T): CB 72.541 72.541 71.306 1.235 RESID 28 (T): H 8.439 8.439 9.294 -0.855 RESID 29 (T): N 112.850 112.850 115.787 -2.937 RESID 29 (T): HA 3.807 3.807 3.910 -0.103 RESID 29 (T): CA 66.516 66.516 66.123 0.393 RESID 29 (T): CB 68.018 68.018 68.177 -0.159 RESID 29 (T): H 9.238 9.238 9.023 0.215 RESID 30 (K): N 121.130 121.130 122.607 -1.477 RESID 30 (K): HA 4.170 4.170 3.998 0.172 RESID 30 (K): CA 59.377 59.377 59.499 -0.122 RESID 30 (K): CB 32.823 32.823 32.060 0.763 RESID 30 (K): H 7.688 7.688 8.233 -0.545 RESID 31 (E): N 121.920 121.920 119.608 2.312 RESID 31 (E): HA 4.062 4.062 4.016 0.046 RESID 31 (E): CA 59.579 59.579 59.362 0.217 RESID 31 (E): CB 29.837 29.837 29.648 0.189 RESID 31 (E): H 7.783 7.783 7.533 0.250 RESID 32 (L): N 120.570 120.570 120.896 -0.326 RESID 32 (L): HA 4.145 4.145 4.069 0.076 RESID 32 (L): CA 58.321 58.321 58.106 0.215 RESID 32 (L): CB 42.697 42.697 42.102 0.595 RESID 32 (L): H 8.705 8.705 8.030 0.675 RESID 33 (G): N 105.720 105.720 105.754 -0.034 RESID 33 (G): H 8.753 8.753 8.176 0.577 RESID 34 (T): N 118.370 118.370 118.872 -0.502 RESID 34 (T): HA 3.961 3.961 3.950 0.011 RESID 34 (T): CA 67.097 67.097 66.994 0.103 RESID 34 (T): CB 68.869 68.869 68.738 0.131 RESID 34 (T): H 8.071 8.071 7.850 0.221 RESID 35 (V): N 122.170 122.170 121.629 0.541 RESID 35 (V): HA 3.609 3.609 3.862 -0.253 RESID 35 (V): CA 66.538 66.538 64.474 2.064 RESID 35 (V): CB 31.589 31.589 31.443 0.146 RESID 35 (V): H 7.738 7.738 7.576 0.162 RESID 36 (M): N 118.620 118.620 119.601 -0.981 RESID 36 (M): HA 4.043 4.043 4.096 -0.053 RESID 36 (M): CA 59.594 59.594 58.256 1.338 RESID 36 (M): CB 31.850 31.850 32.437 -0.587 RESID 36 (M): H 8.559 8.559 8.473 0.086 RESID 37 (R): N 118.920 118.920 118.658 0.262 RESID 37 (R): HA 4.798 4.798 4.254 0.544 RESID 37 (R): CA 59.518 59.518 59.182 0.336 RESID 37 (R): CB 30.189 30.189 29.921 0.268 RESID 37 (R): H 8.638 8.638 8.100 0.538 RESID 38 (S): N 119.000 119.000 115.554 3.446 RESID 38 (S): HA 4.420 4.420 4.166 0.254 RESID 38 (S): CA 61.682 61.682 60.616 1.066 RESID 38 (S): CB 62.890 62.890 62.998 -0.108 RESID 38 (S): H 7.994 7.994 7.684 0.310 RESID 39 (L): N 120.790 120.790 121.078 -0.288 RESID 39 (L): HA 4.498 4.498 4.189 0.309 RESID 39 (L): CA 54.405 54.405 55.034 -0.629 RESID 39 (L): CB 41.979 41.979 42.058 -0.079 RESID 39 (L): H 7.426 7.426 7.429 -0.003 RESID 40 (G): N 106.830 106.830 107.292 -0.462 RESID 40 (G): CA 45.713 45.713 45.301 0.412 RESID 40 (G): H 7.896 7.896 7.832 0.064 RESID 41 (Q): N 118.330 118.330 119.138 -0.808 RESID 41 (Q): HA 4.503 4.503 4.533 -0.030 RESID 41 (Q): CA 54.585 54.585 54.597 -0.012 RESID 41 (Q): CB 30.591 30.591 31.866 -1.275 RESID 41 (Q): H 7.865 7.865 7.641 0.224 RESID 42 (N): N 116.490 116.490 117.947 -1.457 RESID 42 (N): HA 5.214 5.214 5.061 0.153 RESID 42 (N): CA 51.351 51.351 51.160 0.191 RESID 42 (N): CB 39.402 39.402 37.879 1.523 RESID 42 (N): H 8.771 8.771 8.571 0.200 RESID 43 (P): HA 4.779 4.779 4.728 0.051 RESID 43 (P): CA 62.475 62.475 62.899 -0.424 RESID 43 (P): CB 32.084 32.084 32.907 -0.823 RESID 44 (T): N 113.050 113.050 112.641 0.409 RESID 44 (T): HA 4.487 4.487 4.580 -0.093 RESID 44 (T): CA 60.565 60.565 59.848 0.717 RESID 44 (T): CB 71.260 71.260 70.966 0.294 RESID 44 (T): H 8.808 8.808 8.137 0.671 RESID 45 (E): N 120.700 120.700 121.081 -0.381 RESID 45 (E): HA 4.001 4.001 3.947 0.054 RESID 45 (E): CA 60.082 60.082 60.912 -0.830 RESID 45 (E): CB 29.129 29.129 28.767 0.362 RESID 45 (E): H 8.842 8.842 8.875 -0.033 RESID 46 (A): N 120.880 120.880 120.889 -0.009 RESID 46 (A): HA 4.125 4.125 4.062 0.063 RESID 46 (A): CA 55.125 55.125 55.201 -0.076 RESID 46 (A): CB 18.342 18.342 18.111 0.231 RESID 46 (A): H 8.305 8.305 8.374 -0.069 RESID 47 (E): N 118.780 118.780 120.109 -1.329 RESID 47 (E): HA 4.040 4.040 4.055 -0.015 RESID 47 (E): CA 59.144 59.144 59.117 0.027 RESID 47 (E): CB 29.886 29.886 29.680 0.206 RESID 47 (E): H 7.736 7.736 7.543 0.193 RESID 48 (L): N 120.120 120.120 119.890 0.230 RESID 48 (L): HA 4.079 4.079 4.054 0.025 RESID 48 (L): CA 57.955 57.955 57.750 0.205 RESID 48 (L): CB 42.516 42.516 41.874 0.642 RESID 48 (L): H 8.169 8.169 8.283 -0.114 RESID 49 (Q): N 118.390 118.390 119.516 -1.126 RESID 49 (Q): HA 3.849 3.849 3.950 -0.101 RESID 49 (Q): CA 58.676 58.676 59.172 -0.496 RESID 49 (Q): CB 28.341 28.341 28.171 0.170 RESID 49 (Q): H 8.235 8.235 8.637 -0.402 RESID 50 (D): N 120.090 120.090 120.654 -0.564 RESID 50 (D): HA 4.439 4.439 4.373 0.066 RESID 50 (D): CA 57.643 57.643 57.113 0.530 RESID 50 (D): CB 40.366 40.366 40.372 -0.006 RESID 50 (D): H 8.164 8.164 8.281 -0.117 RESID 51 (M): N 119.330 119.330 118.760 0.570 RESID 51 (M): HA 4.021 4.021 4.135 -0.114 RESID 51 (M): CA 59.332 59.332 59.595 -0.263 RESID 51 (M): CB 33.713 33.713 32.854 0.859 RESID 51 (M): H 7.909 7.909 7.789 0.120 RESID 52 (I): N 118.080 118.080 116.314 1.766 RESID 52 (I): HA 3.581 3.581 3.791 -0.210 RESID 52 (I): CA 64.476 64.476 63.949 0.527 RESID 52 (I): CB 37.177 37.177 37.663 -0.485 RESID 52 (I): H 7.767 7.767 7.949 -0.182 RESID 53 (N): N 117.980 117.980 119.557 -1.577 RESID 53 (N): HA 4.417 4.417 4.460 -0.043 RESID 53 (N): CA 55.988 55.988 56.261 -0.273 RESID 53 (N): CB 38.211 38.211 38.220 -0.009 RESID 53 (N): H 8.669 8.669 8.758 -0.089 RESID 54 (E): N 116.350 116.350 118.746 -2.396 RESID 54 (E): HA 4.066 4.066 4.121 -0.055 RESID 54 (E): CA 58.930 58.930 58.405 0.525 RESID 54 (E): CB 30.404 30.404 29.199 1.205 RESID 54 (E): H 7.566 7.566 7.966 -0.401 RESID 55 (V): N 110.520 110.520 117.151 -6.631 RESID 55 (V): HA 4.366 4.366 4.308 0.058 RESID 55 (V): CA 61.089 61.089 60.877 0.212 RESID 55 (V): CB 33.088 33.088 32.460 0.628 RESID 55 (V): H 7.242 7.242 7.493 -0.251 RESID 56 (D): N 121.390 121.390 121.433 -0.043 RESID 56 (D): HA 4.582 4.582 4.709 -0.127 RESID 56 (D): CA 53.916 53.916 53.321 0.595 RESID 56 (D): CB 40.588 40.588 40.348 0.240 RESID 56 (D): H 7.749 7.749 7.522 0.227 RESID 57 (A): N 131.640 131.640 129.911 1.729 RESID 57 (A): HA 4.247 4.247 4.226 0.021 RESID 57 (A): CA 54.341 54.341 53.472 0.869 RESID 57 (A): CB 19.800 19.800 19.971 -0.171 RESID 57 (A): H 8.323 8.323 8.120 0.203 RESID 58 (D): N 114.000 114.000 116.339 -2.339 RESID 58 (D): HA 4.682 4.682 4.629 0.053 RESID 58 (D): CA 52.705 52.705 53.167 -0.462 RESID 58 (D): CB 39.931 39.931 40.627 -0.696 RESID 58 (D): H 8.240 8.240 7.975 0.265 RESID 59 (G): N 108.660 108.660 108.577 0.083 RESID 59 (G): CA 47.306 47.306 46.091 1.215 RESID 59 (G): H 7.635 7.635 8.582 -0.947 RESID 60 (N): N 118.730 118.730 119.384 -0.654 RESID 60 (N): HA 4.658 4.658 4.715 -0.057 RESID 60 (N): CA 52.805 52.805 52.036 0.769 RESID 60 (N): CB 37.716 37.716 38.658 -0.943 RESID 60 (N): H 8.184 8.184 9.059 -0.875 RESID 61 (G): N 113.430 113.430 109.075 4.355 RESID 61 (G): CA 45.753 45.753 46.104 -0.351 RESID 61 (G): H 10.605 10.605 8.727 1.878 RESID 62 (T): N 108.750 108.750 109.517 -0.767 RESID 62 (T): HA 4.874 4.874 5.003 -0.129 RESID 62 (T): CA 59.541 59.541 59.663 -0.123 RESID 62 (T): CB 72.168 72.168 72.669 -0.501 RESID 62 (T): H 7.699 7.699 8.336 -0.637 RESID 63 (I): N 123.510 123.510 123.037 0.473 RESID 63 (I): HA 5.160 5.160 4.786 0.374 RESID 63 (I): CA 59.959 59.959 60.285 -0.326 RESID 63 (I): CB 39.836 39.836 39.896 -0.060 RESID 63 (I): H 8.823 8.823 8.124 0.699 RESID 64 (D): N 128.370 128.370 127.553 0.817 RESID 64 (D): HA 5.463 5.463 5.161 0.302 RESID 64 (D): CA 52.257 52.257 52.978 -0.721 RESID 64 (D): CB 42.416 42.416 42.619 -0.203 RESID 64 (D): H 8.946 8.946 8.230 0.716 RESID 65 (F): N 118.870 118.870 123.047 -4.177 RESID 65 (F): HA 4.028 4.028 3.979 0.049 RESID 65 (F): CA 63.404 63.404 63.559 -0.155 RESID 65 (F): CB 36.123 36.123 37.131 -1.008 RESID 65 (F): H 9.000 9.000 9.004 -0.004 RESID 66 (P): HA 3.918 3.918 4.083 -0.165 RESID 66 (P): CA 66.799 66.799 66.196 0.603 RESID 66 (P): CB 30.789 30.789 31.150 -0.361 RESID 67 (E): N 117.930 117.930 119.002 -1.072 RESID 67 (E): HA 4.088 4.088 3.983 0.105 RESID 67 (E): CA 58.965 58.965 59.536 -0.571 RESID 67 (E): CB 29.677 29.677 29.196 0.481 RESID 67 (E): H 8.185 8.185 7.536 0.649 RESID 68 (F): N 123.830 123.830 121.356 2.474 RESID 68 (F): HA 3.957 3.957 4.126 -0.169 RESID 68 (F): CA 61.439 61.439 60.661 0.778 RESID 68 (F): CB 40.429 40.429 38.956 1.474 RESID 68 (F): H 8.794 8.794 8.394 0.400 RESID 69 (L): N 119.410 119.410 119.354 0.056 RESID 69 (L): HA 3.394 3.394 3.242 0.152 RESID 69 (L): CA 58.042 58.042 57.790 0.252 RESID 69 (L): CB 41.246 41.246 41.171 0.075 RESID 69 (L): H 8.662 8.662 8.306 0.356 RESID 70 (T): N 115.700 115.700 115.574 0.126 RESID 70 (T): HA 3.783 3.783 3.756 0.027 RESID 70 (T): CA 66.623 66.623 67.256 -0.633 RESID 70 (T): CB 68.592 68.592 68.435 0.157 RESID 70 (T): H 7.744 7.744 7.967 -0.223 RESID 71 (M): N 121.350 121.350 121.790 -0.440 RESID 71 (M): HA 3.889 3.889 3.803 0.086 RESID 71 (M): CA 58.859 58.859 59.490 -0.631 RESID 71 (M): CB 32.676 32.676 32.312 0.364 RESID 71 (M): H 7.622 7.622 7.444 0.178 RESID 72 (M): N 117.390 117.390 116.824 0.566 RESID 72 (M): HA 3.973 3.973 3.741 0.232 RESID 72 (M): CA 56.030 56.030 58.696 -2.666 RESID 72 (M): CB 30.934 30.934 31.748 -0.814 RESID 72 (M): H 8.066 8.066 7.386 0.680 RESID 73 (A): N 121.670 121.670 119.146 2.524 RESID 73 (A): HA 4.103 4.103 4.069 0.034 RESID 73 (A): CA 54.517 54.517 53.672 0.845 RESID 73 (A): CB 18.381 18.381 18.576 -0.195 RESID 73 (A): H 8.276 8.276 7.396 0.880 RESID 74 (R): N 117.220 117.220 118.831 -1.611 RESID 74 (R): HA 4.113 4.113 3.999 0.114 RESID 74 (R): CA 58.327 58.327 58.740 -0.413 RESID 74 (R): CB 30.378 30.378 30.143 0.235 RESID 74 (R): H 7.539 7.539 7.828 -0.289 RESID 75 (K): N 119.120 119.120 119.568 -0.448 RESID 75 (K): HA 4.261 4.261 3.988 0.273 RESID 75 (K): CA 56.990 56.990 59.135 -2.145 RESID 75 (K): CB 32.412 32.412 32.238 0.174 RESID 75 (K): H 7.833 7.833 7.458 0.375 RESID 76 (M): N 118.860 118.860 114.984 3.876 RESID 76 (M): HA 4.370 4.370 4.354 0.016 RESID 76 (M): CA 56.700 56.700 57.040 -0.340 RESID 76 (M): CB 32.981 32.981 32.259 0.722 RESID 76 (M): H 8.000 8.000 7.872 0.128 RESID 77 (K): N 120.200 120.200 120.449 -0.249 RESID 77 (K): HA 4.352 4.352 4.454 -0.102 RESID 77 (K): CA 56.709 56.709 55.659 1.050 RESID 77 (K): CB 33.138 33.138 34.025 -0.887 RESID 77 (K): H 7.866 7.866 7.671 0.195 RESID 78 (D): N 121.430 121.430 118.607 2.823 RESID 78 (D): HA 4.691 4.691 4.808 -0.117 RESID 78 (D): CA 54.771 54.771 54.601 0.170 RESID 78 (D): CB 41.222 41.222 40.450 0.772 RESID 78 (D): H 8.250 8.250 8.251 -0.001 RESID 79 (T): N 114.390 114.390 115.415 -1.025 RESID 79 (T): HA 4.337 4.337 4.346 -0.009 RESID 79 (T): CA 62.349 62.349 62.230 0.119 RESID 79 (T): CB 69.875 69.875 69.510 0.365 RESID 79 (T): H 8.093 8.093 8.048 0.045 RESID 80 (D): N 123.460 123.460 122.901 0.559 RESID 80 (D): HA 4.721 4.721 4.811 -0.090 RESID 80 (D): CA 54.655 54.655 55.166 -0.511 RESID 80 (D): CB 41.416 41.416 40.722 0.694 RESID 80 (D): H 8.455 8.455 8.614 -0.160 RESID 81 (S): N 117.440 117.440 115.914 1.526 RESID 81 (S): HA 4.455 4.455 4.209 0.246 RESID 81 (S): CA 59.571 59.571 61.372 -1.801 RESID 81 (S): CB 63.825 63.825 62.919 0.906 RESID 81 (S): H 8.505 8.505 8.500 0.005 RESID 82 (E): N 122.380 122.380 120.951 1.429 RESID 82 (E): HA 4.185 4.185 4.048 0.137 RESID 82 (E): CA 58.800 58.800 58.974 -0.174 RESID 82 (E): CB 29.660 29.660 29.356 0.304 RESID 82 (E): H 8.508 8.508 8.319 0.189 RESID 83 (E): N 119.670 119.670 119.463 0.207 RESID 83 (E): HA 4.085 4.085 4.002 0.083 RESID 83 (E): CA 59.576 59.576 59.829 -0.253 RESID 83 (E): CB 29.410 29.410 29.554 -0.144 RESID 83 (E): H 8.297 8.297 8.453 -0.156 RESID 84 (E): N 118.700 118.700 119.463 -0.763 RESID 84 (E): HA 4.135 4.135 4.170 -0.035 RESID 84 (E): CA 59.523 59.523 59.229 0.294 RESID 84 (E): CB 29.607 29.607 29.478 0.129 RESID 84 (E): H 8.218 8.218 8.628 -0.410 RESID 85 (I): N 121.500 121.500 121.500 0.000 RESID 85 (I): HA 3.981 3.981 3.874 0.107 RESID 85 (I): CA 64.941 64.941 65.271 -0.330 RESID 85 (I): CB 37.484 37.484 38.019 -0.535 RESID 85 (I): H 7.980 7.980 8.088 -0.108 RESID 86 (R): N 121.710 121.710 118.801 2.909 RESID 86 (R): HA 4.186 4.186 4.271 -0.085 RESID 86 (R): CA 60.202 60.202 59.711 0.491 RESID 86 (R): CB 30.026 30.026 30.198 -0.172 RESID 86 (R): H 8.471 8.471 8.230 0.241 RESID 87 (E): N 118.710 118.710 119.786 -1.076 RESID 87 (E): HA 4.179 4.179 4.169 0.010 RESID 87 (E): CA 58.995 58.995 58.858 0.137 RESID 87 (E): CB 29.201 29.201 29.367 -0.166 RESID 87 (E): H 8.211 8.211 8.169 0.042 RESID 88 (A): N 121.910 121.910 121.889 0.021 RESID 88 (A): HA 4.180 4.180 4.233 -0.053 RESID 88 (A): CA 55.275 55.275 55.357 -0.082 RESID 88 (A): CB 17.936 17.936 18.311 -0.375 RESID 88 (A): H 8.037 8.037 8.117 -0.080 RESID 89 (F): N 118.790 118.790 119.379 -0.589 RESID 89 (F): HA 3.188 3.188 3.883 -0.695 RESID 89 (F): CA 62.283 62.283 61.365 0.918 RESID 89 (F): CB 39.238 39.238 39.093 0.145 RESID 89 (F): H 8.623 8.623 7.913 0.710 RESID 90 (R): N 115.890 115.890 119.548 -3.658 RESID 90 (R): HA 3.906 3.906 4.144 -0.238 RESID 90 (R): CA 58.950 58.950 59.694 -0.744 RESID 90 (R): CB 30.414 30.414 30.145 0.268 RESID 90 (R): H 7.775 7.775 7.841 -0.066 RESID 91 (V): N 118.320 118.320 116.933 1.387 RESID 91 (V): HA 3.515 3.515 3.749 -0.234 RESID 91 (V): CA 65.726 65.726 64.823 0.903 RESID 91 (V): CB 31.579 31.579 31.887 -0.308 RESID 91 (V): H 7.538 7.538 7.298 0.240 RESID 92 (F): N 115.750 115.750 116.936 -1.186 RESID 92 (F): HA 4.247 4.247 4.139 0.108 RESID 92 (F): CA 60.241 60.241 60.656 -0.415 RESID 92 (F): CB 40.951 40.951 39.186 1.765 RESID 92 (F): H 7.381 7.381 8.042 -0.661 RESID 93 (D): N 116.590 116.590 118.900 -2.310 RESID 93 (D): HA 4.590 4.590 4.756 -0.166 RESID 93 (D): CA 52.466 52.466 52.892 -0.426 RESID 93 (D): CB 38.478 38.478 39.505 -1.027 RESID 93 (D): H 7.900 7.900 7.979 -0.079 RESID 94 (K): N 126.160 126.160 123.337 2.823 RESID 94 (K): HA 3.945 3.945 4.009 -0.064 RESID 94 (K): CA 59.072 59.072 58.618 0.453 RESID 94 (K): CB 32.589 32.589 32.738 -0.149 RESID 94 (K): H 7.790 7.790 8.030 -0.240 RESID 95 (D): N 114.060 114.060 115.161 -1.101 RESID 95 (D): HA 4.579 4.579 4.480 0.099 RESID 95 (D): CA 53.120 53.120 54.473 -1.353 RESID 95 (D): CB 40.043 40.043 40.348 -0.305 RESID 95 (D): H 8.237 8.237 8.005 0.232 RESID 96 (G): N 109.410 109.410 109.053 0.357 RESID 96 (G): CA 47.263 47.263 46.173 1.090 RESID 96 (G): H 7.839 7.839 9.036 -1.197 RESID 97 (N): N 119.630 119.630 118.809 0.821 RESID 97 (N): HA 4.659 4.659 4.655 0.004 RESID 97 (N): CA 52.681 52.681 52.886 -0.205 RESID 97 (N): CB 38.311 38.311 37.981 0.330 RESID 97 (N): H 8.377 8.377 8.212 0.165 RESID 98 (G): N 112.970 112.970 106.827 6.143 RESID 98 (G): CA 45.183 45.183 45.448 -0.265 RESID 98 (G): H 10.687 10.687 8.111 2.576 RESID 99 (Y): N 116.080 116.080 118.162 -2.082 RESID 99 (Y): HA 5.065 5.065 5.072 -0.007 RESID 99 (Y): CA 56.198 56.198 56.565 -0.367 RESID 99 (Y): CB 43.110 43.110 41.623 1.487 RESID 99 (Y): H 7.671 7.671 8.370 -0.699 RESID 100 (I): N 127.320 127.320 123.965 3.355 RESID 100 (I): HA 4.780 4.780 4.474 0.306 RESID 100 (I): CA 60.731 60.731 61.033 -0.302 RESID 100 (I): CB 39.050 39.050 38.035 1.015 RESID 100 (I): H 10.163 10.163 8.568 1.595 RESID 101 (S): N 123.810 123.810 123.450 0.360 RESID 101 (S): HA 4.898 4.898 4.763 0.135 RESID 101 (S): CA 55.840 55.840 56.425 -0.585 RESID 101 (S): CB 66.799 66.799 65.832 0.967 RESID 101 (S): H 8.970 8.970 9.015 -0.045 RESID 102 (A): N 123.130 123.130 123.522 -0.392 RESID 102 (A): HA 3.927 3.927 4.171 -0.244 RESID 102 (A): CA 56.023 56.023 55.040 0.983 RESID 102 (A): CB 18.139 18.139 18.370 -0.231 RESID 102 (A): H 9.269 9.269 8.774 0.495 RESID 103 (A): N 118.460 118.460 120.936 -2.476 RESID 103 (A): HA 4.058 4.058 4.137 -0.079 RESID 103 (A): CA 55.250 55.250 54.757 0.493 RESID 103 (A): CB 18.492 18.492 18.169 0.323 RESID 103 (A): H 8.294 8.294 8.310 -0.016 RESID 104 (E): N 120.070 120.070 117.973 2.097 RESID 104 (E): HA 4.073 4.073 4.093 -0.020 RESID 104 (E): CA 59.567 59.567 58.369 1.198 RESID 104 (E): CB 29.262 29.262 29.324 -0.062 RESID 104 (E): H 7.939 7.939 7.691 0.248 RESID 105 (L): N 120.990 120.990 121.782 -0.792 RESID 105 (L): HA 4.133 4.133 4.157 -0.024 RESID 105 (L): CA 58.618 58.618 57.824 0.794 RESID 105 (L): CB 42.210 42.210 42.113 0.097 RESID 105 (L): H 8.534 8.534 7.437 1.097 RESID 106 (R): N 117.580 117.580 117.775 -0.195 RESID 106 (R): HA 3.832 3.832 4.047 -0.215 RESID 106 (R): CA 60.041 60.041 59.350 0.691 RESID 106 (R): CB 30.648 30.648 29.841 0.807 RESID 106 (R): H 8.667 8.667 7.508 1.159 RESID 107 (H): N 118.880 118.880 119.713 -0.833 RESID 107 (H): HA 4.338 4.338 4.286 0.052 RESID 107 (H): CA 59.771 59.771 58.678 1.093 RESID 107 (H): CB 30.491 30.491 29.436 1.055 RESID 107 (H): H 8.071 8.071 7.607 0.464 RESID 108 (V): N 119.170 119.170 118.407 0.763 RESID 108 (V): HA 3.556 3.556 3.426 0.130 RESID 108 (V): CA 66.580 66.580 66.347 0.233 RESID 108 (V): CB 31.920 31.920 31.169 0.751 RESID 108 (V): H 8.107 8.107 7.384 0.723 RESID 109 (M): N 116.290 116.290 118.096 -1.806 RESID 109 (M): HA 4.326 4.326 4.144 0.182 RESID 109 (M): CA 57.824 57.824 59.477 -1.653 RESID 109 (M): CB 31.052 31.052 32.602 -1.550 RESID 109 (M): H 8.280 8.280 7.571 0.709 RESID 110 (T): N 115.190 115.190 116.926 -1.736 RESID 110 (T): HA 4.166 4.166 4.210 -0.044 RESID 110 (T): CA 66.182 66.182 66.980 -0.798 RESID 110 (T): CB 68.951 68.951 68.714 0.237 RESID 110 (T): H 8.244 8.244 8.178 0.066 RESID 111 (N): N 122.310 122.310 119.916 2.394 RESID 111 (N): HA 4.502 4.502 4.537 -0.035 RESID 111 (N): CA 55.931 55.931 55.600 0.331 RESID 111 (N): CB 38.585 38.585 38.159 0.426 RESID 111 (N): H 7.904 7.904 7.891 0.013 RESID 112 (L): N 118.850 118.850 118.189 0.661 RESID 112 (L): HA 4.354 4.354 4.535 -0.181 RESID 112 (L): CA 55.274 55.274 54.510 0.764 RESID 112 (L): CB 42.218 42.218 41.648 0.570 RESID 112 (L): H 7.873 7.873 7.283 0.590 RESID 113 (G): N 106.700 106.700 107.895 -1.195 RESID 113 (G): CA 45.596 45.596 45.364 0.233 RESID 113 (G): H 7.844 7.844 7.846 -0.002 RESID 114 (E): N 120.140 120.140 120.986 -0.846 RESID 114 (E): HA 4.459 4.459 4.559 -0.100 RESID 114 (E): CA 55.046 55.046 55.518 -0.472 RESID 114 (E): CB 30.469 30.469 32.124 -1.655 RESID 114 (E): H 7.946 7.946 7.936 0.010 RESID 115 (K): N 124.130 124.130 123.210 0.920 RESID 115 (K): HA 4.394 4.394 4.566 -0.172 RESID 115 (K): CA 55.794 55.794 56.373 -0.579 RESID 115 (K): CB 32.191 32.191 33.845 -1.654 RESID 115 (K): H 8.646 8.646 8.499 0.147 RESID 116 (L): N 124.840 124.840 125.452 -0.612 RESID 116 (L): HA 4.793 4.793 4.840 -0.047 RESID 116 (L): CA 54.127 54.127 52.883 1.244 RESID 116 (L): CB 44.934 44.934 44.102 0.832 RESID 116 (L): H 8.097 8.097 8.216 -0.119 RESID 117 (T): N 114.690 114.690 109.849 4.841 RESID 117 (T): HA 4.492 4.492 4.501 -0.009 RESID 117 (T): CA 60.751 60.751 60.794 -0.043 RESID 117 (T): CB 71.303 71.303 70.963 0.340 RESID 117 (T): H 9.252 9.252 7.929 1.323 RESID 118 (D): N 121.130 121.130 122.756 -1.626 RESID 118 (D): HA 4.232 4.232 4.332 -0.100 RESID 118 (D): CA 58.080 58.080 57.625 0.455 RESID 118 (D): CB 39.870 39.870 40.486 -0.616 RESID 118 (D): H 8.936 8.936 8.960 -0.024 RESID 119 (E): N 119.110 119.110 119.549 -0.439 RESID 119 (E): HA 4.117 4.117 4.036 0.081 RESID 119 (E): CA 60.043 60.043 59.613 0.430 RESID 119 (E): CB 29.135 29.135 29.460 -0.325 RESID 119 (E): H 8.715 8.715 8.741 -0.026 RESID 120 (E): N 120.680 120.680 119.458 1.222 RESID 120 (E): HA 4.062 4.062 4.134 -0.072 RESID 120 (E): CA 59.138 59.138 59.026 0.112 RESID 120 (E): CB 30.420 30.420 29.615 0.805 RESID 120 (E): H 7.809 7.809 7.551 0.258 RESID 121 (V): N 120.660 120.660 120.331 0.329 RESID 121 (V): HA 3.637 3.637 3.702 -0.065 RESID 121 (V): CA 67.003 67.003 67.091 -0.088 RESID 121 (V): CB 31.463 31.463 31.860 -0.397 RESID 121 (V): H 8.079 8.079 7.955 0.124 RESID 122 (D): N 119.590 119.590 120.245 -0.655 RESID 122 (D): HA 4.349 4.349 4.331 0.018 RESID 122 (D): CA 57.718 57.718 57.683 0.035 RESID 122 (D): CB 40.593 40.593 40.722 -0.129 RESID 122 (D): H 8.124 8.124 8.457 -0.333 RESID 123 (E): N 119.760 119.760 119.644 0.116 RESID 123 (E): HA 4.051 4.051 4.017 0.034 RESID 123 (E): CA 59.144 59.144 59.189 -0.045 RESID 123 (E): CB 29.161 29.161 29.650 -0.489 RESID 123 (E): H 8.034 8.034 8.252 -0.218 RESID 124 (M): N 119.580 119.580 118.819 0.761 RESID 124 (M): HA 4.024 4.024 4.089 -0.065 RESID 124 (M): CA 59.353 59.353 59.782 -0.429 RESID 124 (M): CB 33.497 33.497 32.747 0.750 RESID 124 (M): H 7.871 7.871 7.723 0.148 RESID 125 (I): N 118.210 118.210 118.947 -0.737 RESID 125 (I): HA 3.524 3.524 3.676 -0.152 RESID 125 (I): CA 63.855 63.855 64.776 -0.921 RESID 125 (I): CB 36.457 36.457 37.089 -0.632 RESID 125 (I): H 7.953 7.953 7.796 0.157 RESID 126 (R): N 118.420 118.420 120.284 -1.864 RESID 126 (R): HA 4.038 4.038 3.962 0.076 RESID 126 (R): CA 59.809 59.809 59.532 0.277 RESID 126 (R): CB 30.311 30.311 30.359 -0.048 RESID 126 (R): H 8.228 8.228 7.931 0.297 RESID 127 (E): N 115.830 115.830 117.433 -1.603 RESID 127 (E): HA 4.026 4.026 4.205 -0.179 RESID 127 (E): CA 58.489 58.489 58.509 -0.020 RESID 127 (E): CB 29.435 29.435 30.063 -0.628 RESID 127 (E): H 7.950 7.950 7.956 -0.006 RESID 128 (A): N 119.010 119.010 119.737 -0.727 RESID 128 (A): HA 4.444 4.444 4.179 0.265 RESID 128 (A): CA 52.125 52.125 52.872 -0.747 RESID 128 (A): CB 21.322 21.322 19.475 1.847 RESID 128 (A): H 7.386 7.386 7.589 -0.203 RESID 129 (D): N 117.790 117.790 118.353 -0.563 RESID 129 (D): HA 4.516 4.516 4.710 -0.194 RESID 129 (D): CA 54.190 54.190 54.395 -0.205 RESID 129 (D): CB 40.587 40.587 40.300 0.287 RESID 129 (D): H 7.913 7.913 7.760 0.153 RESID 130 (I): N 127.770 127.770 126.654 1.116 RESID 130 (I): HA 3.938 3.938 4.074 -0.136 RESID 130 (I): CA 63.431 63.431 62.833 0.598 RESID 130 (I): CB 38.748 38.748 38.375 0.373 RESID 130 (I): H 8.332 8.332 8.132 0.200 RESID 131 (D): N 116.680 116.680 119.952 -3.272 RESID 131 (D): HA 4.493 4.493 4.580 -0.087 RESID 131 (D): CA 53.734 53.734 54.376 -0.642 RESID 131 (D): CB 40.062 40.062 41.032 -0.971 RESID 131 (D): H 8.371 8.371 9.251 -0.880 RESID 132 (G): N 108.680 108.680 108.909 -0.229 RESID 132 (G): CA 47.587 47.587 45.361 2.226 RESID 132 (G): H 7.636 7.636 8.713 -1.077 RESID 133 (D): N 120.930 120.930 120.929 0.001 RESID 133 (D): HA 4.530 4.530 4.526 0.004 RESID 133 (D): CA 53.845 53.845 53.513 0.332 RESID 133 (D): CB 40.322 40.322 40.806 -0.484 RESID 133 (D): H 8.378 8.378 8.890 -0.512 RESID 134 (G): N 112.990 112.990 108.398 4.592 RESID 134 (G): CA 45.855 45.855 45.387 0.468 RESID 134 (G): H 10.401 10.401 8.245 2.156 RESID 135 (Q): N 115.490 115.490 117.641 -2.151 RESID 135 (Q): HA 4.887 4.887 4.712 0.175 RESID 135 (Q): CA 53.289 53.289 54.099 -0.810 RESID 135 (Q): CB 32.515 32.515 32.660 -0.145 RESID 135 (Q): H 8.007 8.007 8.635 -0.628 RESID 136 (V): N 125.480 125.480 122.285 3.195 RESID 136 (V): HA 5.213 5.213 4.682 0.531 RESID 136 (V): CA 61.784 61.784 60.468 1.317 RESID 136 (V): CB 33.839 33.839 31.415 2.424 RESID 136 (V): H 9.167 9.167 8.070 1.097 RESID 137 (N): N 129.140 129.140 125.585 3.555 RESID 137 (N): HA 5.288 5.288 5.215 0.073 RESID 137 (N): CA 51.176 51.176 51.002 0.174 RESID 137 (N): CB 38.446 38.446 40.322 -1.876 RESID 137 (N): H 9.576 9.576 7.942 1.633 RESID 138 (Y): N 118.600 118.600 121.017 -2.417 RESID 138 (Y): HA 3.456 3.456 4.125 -0.669 RESID 138 (Y): CA 62.842 62.842 63.793 -0.951 RESID 138 (Y): CB 37.805 37.805 38.098 -0.293 RESID 138 (Y): H 8.464 8.464 8.963 -0.499 RESID 139 (E): N 118.470 118.470 119.518 -1.048 RESID 139 (E): HA 3.686 3.686 3.980 -0.294 RESID 139 (E): CA 60.456 60.456 60.111 0.346 RESID 139 (E): CB 29.008 29.008 28.660 0.348 RESID 139 (E): H 8.152 8.152 8.795 -0.643 RESID 140 (E): N 119.970 119.970 119.520 0.450 RESID 140 (E): HA 4.025 4.025 4.138 -0.113 RESID 140 (E): CA 58.655 58.655 59.128 -0.473 RESID 140 (E): CB 29.868 29.868 29.597 0.271 RESID 140 (E): H 8.815 8.815 8.251 0.564 RESID 141 (F): N 124.860 124.860 121.193 3.667 RESID 141 (F): HA 4.000 4.000 4.245 -0.245 RESID 141 (F): CA 61.733 61.733 61.100 0.633 RESID 141 (F): CB 40.089 40.089 39.521 0.568 RESID 141 (F): H 8.927 8.927 8.663 0.264 RESID 142 (V): N 119.400 119.400 119.194 0.206 RESID 142 (V): HA 3.152 3.152 3.403 -0.251 RESID 142 (V): CA 67.139 67.139 66.813 0.326 RESID 142 (V): CB 31.622 31.622 31.941 -0.319 RESID 142 (V): H 8.635 8.635 8.819 -0.184 RESID 143 (Q): N 118.420 118.420 118.458 -0.038 RESID 143 (Q): HA 3.902 3.902 4.014 -0.112 RESID 143 (Q): CA 58.894 58.894 58.411 0.483 RESID 143 (Q): CB 28.186 28.186 28.419 -0.233 RESID 143 (Q): H 7.516 7.516 7.534 -0.018 RESID 144 (M): N 119.410 119.410 118.521 0.889 RESID 144 (M): HA 4.113 4.113 4.197 -0.084 RESID 144 (M): CA 58.360 58.360 57.342 1.018 RESID 144 (M): CB 33.188 33.188 32.176 1.012 RESID 144 (M): H 7.867 7.867 7.584 0.283 RESID 145 (M): N 114.770 114.770 113.808 0.962 RESID 145 (M): HA 4.263 4.263 4.397 -0.134 RESID 145 (M): CA 55.607 55.607 55.905 -0.298 RESID 145 (M): CB 32.224 32.224 32.897 -0.673 RESID 145 (M): H 7.796 7.796 7.339 0.457 RESID 146 (T): N 111.500 111.500 114.616 -3.116 RESID 146 (T): HA 4.325 4.325 4.492 -0.167 RESID 146 (T): CA 62.420 62.420 60.877 1.543 RESID 146 (T): CB 70.327 70.327 68.878 1.449 RESID 146 (T): H 7.591 7.591 7.289 0.302 RESID 147 (A): N 127.110 127.110 124.299 2.811 RESID 147 (A): HA 4.319 4.319 4.631 -0.312 RESID 147 (A): CA 52.991 52.991 51.330 1.661 RESID 147 (A): CB 19.162 19.162 20.555 -1.393 RESID 147 (A): H 7.827 7.827 7.973 -0.146 N HA C CA CB H RESID 3 (Q): 1.120 -0.153 ----- 0.596 -1.008 0.661 RESID 4 (L): 1.382 -0.007 ----- 0.668 -1.196 0.025 RESID 5 (T): 0.118 -0.085 ----- -0.278 -0.122 0.441 RESID 6 (E): -2.321 -0.012 ----- 0.389 0.026 0.017 RESID 7 (E): 0.938 0.131 ----- 0.674 -0.008 0.126 RESID 8 (Q): 2.011 0.157 ----- 0.369 0.849 0.291 RESID 9 (I): -0.510 -0.088 ----- 1.219 0.219 0.866 RESID 10 (A): -0.623 0.145 ----- 0.071 0.084 0.270 RESID 11 (E): 0.515 0.075 ----- 0.116 -0.265 -0.033 RESID 12 (F): 2.315 0.226 ----- 0.974 -0.931 0.877 RESID 13 (K): 2.073 -0.178 ----- -0.422 -0.268 0.341 RESID 14 (E): 1.653 0.043 ----- -0.150 -0.526 -0.008 RESID 15 (A): 1.004 0.016 ----- 0.591 -0.406 0.472 RESID 16 (F): -0.783 -0.698 ----- 1.006 0.486 -0.169 RESID 17 (S): -0.981 0.051 ----- 0.029 0.592 0.054 RESID 18 (L): 0.936 0.010 ----- -0.095 -0.406 -0.063 RESID 19 (F): -0.211 0.094 ----- -0.874 2.628 -0.216 RESID 20 (D): -0.812 -0.021 ----- -0.216 -0.104 0.394 RESID 21 (K): 0.203 0.022 ----- -0.289 0.187 -0.106 RESID 22 (D): -3.672 0.150 ----- -2.807 -1.106 -0.766 RESID 23 (G): 1.718 ----- ----- 1.180 ----- -0.117 RESID 24 (D): 0.645 -0.063 ----- 1.008 0.435 0.353 RESID 25 (G): 4.189 ----- ----- -0.151 ----- 2.381 RESID 26 (T): 2.125 0.143 ----- 0.180 0.251 -0.352 RESID 27 (I): 2.684 0.312 ----- 0.552 0.026 1.467 RESID 28 (T): -1.467 -0.159 ----- -0.474 1.235 -0.855 RESID 29 (T): -2.937 -0.103 ----- 0.393 -0.159 0.215 RESID 30 (K): -1.477 0.172 ----- -0.122 0.763 -0.545 RESID 31 (E): 2.312 0.046 ----- 0.217 0.189 0.250 RESID 32 (L): -0.326 0.076 ----- 0.215 0.595 0.675 RESID 33 (G): -0.034 ----- ----- ----- ----- 0.577 RESID 34 (T): -0.502 0.011 ----- 0.103 0.131 0.221 RESID 35 (V): 0.541 -0.253 ----- 2.064 0.146 0.162 RESID 36 (M): -0.981 -0.053 ----- 1.338 -0.587 0.086 RESID 37 (R): 0.262 0.544 ----- 0.336 0.268 0.538 RESID 38 (S): 3.446 0.254 ----- 1.066 -0.108 0.310 RESID 39 (L): -0.288 0.309 ----- -0.629 -0.079 -0.003 RESID 40 (G): -0.462 ----- ----- 0.412 ----- 0.064 RESID 41 (Q): -0.808 -0.030 ----- -0.012 -1.275 0.224 RESID 42 (N): -1.457 0.153 ----- 0.191 1.523 0.200 RESID 43 (P): ----- 0.051 ----- -0.424 -0.823 ----- RESID 44 (T): 0.409 -0.093 ----- 0.717 0.294 0.671 RESID 45 (E): -0.381 0.054 ----- -0.830 0.362 -0.033 RESID 46 (A): -0.009 0.063 ----- -0.076 0.231 -0.069 RESID 47 (E): -1.329 -0.015 ----- 0.027 0.206 0.193 RESID 48 (L): 0.230 0.025 ----- 0.205 0.642 -0.114 RESID 49 (Q): -1.126 -0.101 ----- -0.496 0.170 -0.402 RESID 50 (D): -0.564 0.066 ----- 0.530 -0.006 -0.117 RESID 51 (M): 0.570 -0.114 ----- -0.263 0.859 0.120 RESID 52 (I): 1.766 -0.210 ----- 0.527 -0.485 -0.182 RESID 53 (N): -1.577 -0.043 ----- -0.273 -0.009 -0.089 RESID 54 (E): -2.396 -0.055 ----- 0.525 1.205 -0.401 RESID 55 (V): -6.631 0.058 ----- 0.212 0.628 -0.251 RESID 56 (D): -0.043 -0.127 ----- 0.595 0.240 0.227 RESID 57 (A): 1.729 0.021 ----- 0.869 -0.171 0.203 RESID 58 (D): -2.339 0.053 ----- -0.462 -0.696 0.265 RESID 59 (G): 0.083 ----- ----- 1.215 ----- -0.947 RESID 60 (N): -0.654 -0.057 ----- 0.769 -0.943 -0.875 RESID 61 (G): 4.355 ----- ----- -0.351 ----- 1.878 RESID 62 (T): -0.767 -0.129 ----- -0.123 -0.501 -0.637 RESID 63 (I): 0.473 0.374 ----- -0.326 -0.060 0.699 RESID 64 (D): 0.817 0.302 ----- -0.721 -0.203 0.716 RESID 65 (F): -4.177 0.049 ----- -0.155 -1.008 -0.004 RESID 66 (P): ----- -0.165 ----- 0.603 -0.361 ----- RESID 67 (E): -1.072 0.105 ----- -0.571 0.481 0.649 RESID 68 (F): 2.474 -0.169 ----- 0.778 1.474 0.400 RESID 69 (L): 0.056 0.152 ----- 0.252 0.075 0.356 RESID 70 (T): 0.126 0.027 ----- -0.633 0.157 -0.223 RESID 71 (M): -0.440 0.086 ----- -0.631 0.364 0.178 RESID 72 (M): 0.566 0.232 ----- -2.666 -0.814 0.680 RESID 73 (A): 2.524 0.034 ----- 0.845 -0.195 0.880 RESID 74 (R): -1.611 0.114 ----- -0.413 0.235 -0.289 RESID 75 (K): -0.448 0.273 ----- -2.145 0.174 0.375 RESID 76 (M): 3.876 0.016 ----- -0.340 0.722 0.128 RESID 77 (K): -0.249 -0.102 ----- 1.050 -0.887 0.195 RESID 78 (D): 2.823 -0.117 ----- 0.170 0.772 -0.001 RESID 79 (T): -1.025 -0.009 ----- 0.119 0.365 0.045 RESID 80 (D): 0.559 -0.090 ----- -0.511 0.694 -0.160 RESID 81 (S): 1.526 0.246 ----- -1.801 0.906 0.005 RESID 82 (E): 1.429 0.137 ----- -0.174 0.304 0.189 RESID 83 (E): 0.207 0.083 ----- -0.253 -0.144 -0.156 RESID 84 (E): -0.763 -0.035 ----- 0.294 0.129 -0.410 RESID 85 (I): 0.000 0.107 ----- -0.330 -0.535 -0.108 RESID 86 (R): 2.909 -0.085 ----- 0.491 -0.172 0.241 RESID 87 (E): -1.076 0.010 ----- 0.137 -0.166 0.042 RESID 88 (A): 0.021 -0.053 ----- -0.082 -0.375 -0.080 RESID 89 (F): -0.589 -0.695 ----- 0.918 0.145 0.710 RESID 90 (R): -3.658 -0.238 ----- -0.744 0.268 -0.066 RESID 91 (V): 1.387 -0.234 ----- 0.903 -0.308 0.240 RESID 92 (F): -1.186 0.108 ----- -0.415 1.765 -0.661 RESID 93 (D): -2.310 -0.166 ----- -0.426 -1.027 -0.079 RESID 94 (K): 2.823 -0.064 ----- 0.453 -0.149 -0.240 RESID 95 (D): -1.101 0.099 ----- -1.353 -0.305 0.232 RESID 96 (G): 0.357 ----- ----- 1.090 ----- -1.197 RESID 97 (N): 0.821 0.004 ----- -0.205 0.330 0.165 RESID 98 (G): 6.143 ----- ----- -0.265 ----- 2.576 RESID 99 (Y): -2.082 -0.007 ----- -0.367 1.487 -0.699 RESID 100 (I): 3.355 0.306 ----- -0.302 1.015 1.595 RESID 101 (S): 0.360 0.135 ----- -0.585 0.967 -0.045 RESID 102 (A): -0.392 -0.244 ----- 0.983 -0.231 0.495 RESID 103 (A): -2.476 -0.079 ----- 0.493 0.323 -0.016 RESID 104 (E): 2.097 -0.020 ----- 1.198 -0.062 0.248 RESID 105 (L): -0.792 -0.024 ----- 0.794 0.097 1.097 RESID 106 (R): -0.195 -0.215 ----- 0.691 0.807 1.159 RESID 107 (H): -0.833 0.052 ----- 1.093 1.055 0.464 RESID 108 (V): 0.763 0.130 ----- 0.233 0.751 0.723 RESID 109 (M): -1.806 0.182 ----- -1.653 -1.550 0.709 RESID 110 (T): -1.736 -0.044 ----- -0.798 0.237 0.066 RESID 111 (N): 2.394 -0.035 ----- 0.331 0.426 0.013 RESID 112 (L): 0.661 -0.181 ----- 0.764 0.570 0.590 RESID 113 (G): -1.195 ----- ----- 0.233 ----- -0.002 RESID 114 (E): -0.846 -0.100 ----- -0.472 -1.655 0.010 RESID 115 (K): 0.920 -0.172 ----- -0.579 -1.654 0.147 RESID 116 (L): -0.612 -0.047 ----- 1.244 0.832 -0.119 RESID 117 (T): 4.841 -0.009 ----- -0.043 0.340 1.323 RESID 118 (D): -1.626 -0.100 ----- 0.455 -0.616 -0.024 RESID 119 (E): -0.439 0.081 ----- 0.430 -0.325 -0.026 RESID 120 (E): 1.222 -0.072 ----- 0.112 0.805 0.258 RESID 121 (V): 0.329 -0.065 ----- -0.088 -0.397 0.124 RESID 122 (D): -0.655 0.018 ----- 0.035 -0.129 -0.333 RESID 123 (E): 0.116 0.034 ----- -0.045 -0.489 -0.218 RESID 124 (M): 0.761 -0.065 ----- -0.429 0.750 0.148 RESID 125 (I): -0.737 -0.152 ----- -0.921 -0.632 0.157 RESID 126 (R): -1.864 0.076 ----- 0.277 -0.048 0.297 RESID 127 (E): -1.603 -0.179 ----- -0.020 -0.628 -0.006 RESID 128 (A): -0.727 0.265 ----- -0.747 1.847 -0.203 RESID 129 (D): -0.563 -0.194 ----- -0.205 0.287 0.153 RESID 130 (I): 1.116 -0.136 ----- 0.598 0.373 0.200 RESID 131 (D): -3.272 -0.087 ----- -0.642 -0.971 -0.880 RESID 132 (G): -0.229 ----- ----- 2.226 ----- -1.077 RESID 133 (D): 0.001 0.004 ----- 0.332 -0.484 -0.512 RESID 134 (G): 4.592 ----- ----- 0.468 ----- 2.156 RESID 135 (Q): -2.151 0.175 ----- -0.810 -0.145 -0.628 RESID 136 (V): 3.195 0.531 ----- 1.317 2.424 1.097 RESID 137 (N): 3.555 0.073 ----- 0.174 -1.876 1.633 RESID 138 (Y): -2.417 -0.669 ----- -0.951 -0.293 -0.499 RESID 139 (E): -1.048 -0.294 ----- 0.346 0.348 -0.643 RESID 140 (E): 0.450 -0.113 ----- -0.473 0.271 0.564 RESID 141 (F): 3.667 -0.245 ----- 0.633 0.568 0.264 RESID 142 (V): 0.206 -0.251 ----- 0.326 -0.319 -0.184 RESID 143 (Q): -0.038 -0.112 ----- 0.483 -0.233 -0.018 RESID 144 (M): 0.889 -0.084 ----- 1.018 1.012 0.283 RESID 145 (M): 0.962 -0.134 ----- -0.298 -0.673 0.457 RESID 146 (T): -3.116 -0.167 ----- 1.543 1.449 0.302 RESID 147 (A): 2.811 -0.312 ----- 1.661 -1.393 -0.146 DATA CS_STAT_INFO N RMS: 1.917 ppm Count: 143 Average Difference: -0.146 +/- 1.918 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 157 Average Difference: -0.027 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.784 ppm Count: 145 Average Difference: -0.104 +/- 0.780 ppm DATA CS_STAT_INFO CB RMS: 0.766 ppm Count: 135 Average Difference: -0.076 +/- 0.765 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 143 Average Difference: -0.177 +/- 0.602 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.654 4.654 4.671 -0.017 RESID 2 (D): CA 54.799 54.799 54.235 0.564 RESID 2 (D): CB 41.496 41.496 41.293 0.203 RESID 3 (Q): N 119.900 119.900 117.892 2.008 RESID 3 (Q): HA 4.399 4.399 4.145 0.254 RESID 3 (Q): CA 55.646 55.646 56.866 -1.220 RESID 3 (Q): CB 29.996 29.996 29.104 0.892 RESID 3 (Q): H 8.385 8.385 8.139 0.246 RESID 4 (L): N 123.270 123.270 118.293 4.977 RESID 4 (L): HA 4.681 4.681 4.556 0.125 RESID 4 (L): CA 54.516 54.516 54.362 0.154 RESID 4 (L): CB 43.666 43.666 44.696 -1.030 RESID 4 (L): H 8.351 8.351 7.639 0.712 RESID 5 (T): N 113.150 113.150 111.516 1.634 RESID 5 (T): HA 4.479 4.479 4.579 -0.100 RESID 5 (T): CA 60.553 60.553 60.008 0.545 RESID 5 (T): CB 71.232 71.232 71.491 -0.259 RESID 5 (T): H 8.764 8.764 8.143 0.621 RESID 6 (E): N 120.490 120.490 122.198 -1.708 RESID 6 (E): HA 3.994 3.994 3.949 0.045 RESID 6 (E): CA 60.091 60.091 59.845 0.246 RESID 6 (E): CB 29.307 29.307 29.648 -0.342 RESID 6 (E): H 9.066 9.066 8.999 0.067 RESID 7 (E): N 119.640 119.640 118.090 1.550 RESID 7 (E): HA 4.081 4.081 4.028 0.053 RESID 7 (E): CA 60.055 60.055 59.111 0.944 RESID 7 (E): CB 29.194 29.194 29.026 0.169 RESID 7 (E): H 8.769 8.769 8.647 0.122 RESID 8 (Q): N 120.420 120.420 118.571 1.849 RESID 8 (Q): HA 3.857 3.857 3.835 0.022 RESID 8 (Q): CA 58.691 58.691 58.173 0.518 RESID 8 (Q): CB 29.295 29.295 28.363 0.932 RESID 8 (Q): H 7.779 7.779 7.474 0.305 RESID 9 (I): N 119.530 119.530 119.762 -0.232 RESID 9 (I): HA 3.699 3.699 3.653 0.046 RESID 9 (I): CA 66.284 66.284 64.766 1.518 RESID 9 (I): CB 37.882 37.882 37.661 0.221 RESID 9 (I): H 8.391 8.391 7.420 0.971 RESID 10 (A): N 121.270 121.270 121.681 -0.411 RESID 10 (A): HA 4.140 4.140 3.946 0.194 RESID 10 (A): CA 55.569 55.569 55.393 0.176 RESID 10 (A): CB 17.977 17.977 17.813 0.164 RESID 10 (A): H 8.040 8.040 7.602 0.438 RESID 11 (E): N 119.830 119.830 119.019 0.811 RESID 11 (E): HA 4.159 4.159 4.080 0.079 RESID 11 (E): CA 59.438 59.438 59.240 0.198 RESID 11 (E): CB 29.098 29.098 29.332 -0.234 RESID 11 (E): H 7.841 7.841 7.542 0.299 RESID 12 (F): N 120.250 120.250 117.409 2.841 RESID 12 (F): HA 5.033 5.033 4.781 0.252 RESID 12 (F): CA 59.113 59.113 57.049 2.064 RESID 12 (F): CB 37.727 37.727 38.348 -0.621 RESID 12 (F): H 8.641 8.641 7.413 1.228 RESID 13 (K): N 123.680 123.680 121.847 1.833 RESID 13 (K): HA 4.038 4.038 3.985 0.053 RESID 13 (K): CA 60.228 60.228 60.451 -0.223 RESID 13 (K): CB 32.020 32.020 32.118 -0.098 RESID 13 (K): H 9.273 9.273 8.538 0.735 RESID 14 (E): N 120.480 120.480 119.203 1.277 RESID 14 (E): HA 4.150 4.150 4.068 0.082 RESID 14 (E): CA 59.283 59.283 59.487 -0.204 RESID 14 (E): CB 29.163 29.163 29.576 -0.413 RESID 14 (E): H 7.873 7.873 7.721 0.152 RESID 15 (A): N 122.590 122.590 122.474 0.116 RESID 15 (A): HA 4.285 4.285 4.140 0.145 RESID 15 (A): CA 55.370 55.370 55.031 0.340 RESID 15 (A): CB 18.190 18.190 18.540 -0.350 RESID 15 (A): H 8.045 8.045 7.820 0.225 RESID 16 (F): N 119.110 119.110 119.474 -0.364 RESID 16 (F): HA 3.314 3.314 3.963 -0.649 RESID 16 (F): CA 62.091 62.091 60.497 1.594 RESID 16 (F): CB 39.813 39.813 39.304 0.508 RESID 16 (F): H 8.804 8.804 8.386 0.418 RESID 17 (S): N 113.200 113.200 114.196 -0.996 RESID 17 (S): HA 4.139 4.139 3.979 0.160 RESID 17 (S): CA 61.542 61.542 61.227 0.315 RESID 17 (S): CB 63.424 63.424 62.984 0.440 RESID 17 (S): H 8.083 8.083 8.117 -0.034 RESID 18 (L): N 120.840 120.840 121.107 -0.267 RESID 18 (L): HA 3.981 3.981 3.973 0.008 RESID 18 (L): CA 57.258 57.258 57.685 -0.427 RESID 18 (L): CB 41.565 41.565 42.049 -0.484 RESID 18 (L): H 7.436 7.436 7.306 0.130 RESID 19 (F): N 114.020 114.020 115.734 -1.714 RESID 19 (F): HA 4.237 4.237 4.130 0.107 RESID 19 (F): CA 59.258 59.258 60.465 -1.207 RESID 19 (F): CB 41.732 41.732 39.007 2.725 RESID 19 (F): H 7.180 7.180 7.523 -0.343 RESID 20 (D): N 117.440 117.440 118.389 -0.949 RESID 20 (D): HA 4.579 4.579 4.540 0.039 RESID 20 (D): CA 52.295 52.295 52.740 -0.445 RESID 20 (D): CB 39.167 39.167 39.385 -0.218 RESID 20 (D): H 7.844 7.844 7.433 0.411 RESID 21 (K): N 124.410 124.410 124.450 -0.040 RESID 21 (K): HA 3.990 3.990 3.974 0.016 RESID 21 (K): CA 58.379 58.379 58.490 -0.111 RESID 21 (K): CB 32.623 32.623 32.223 0.400 RESID 21 (K): H 7.728 7.728 7.926 -0.198 RESID 22 (D): N 114.060 114.060 117.425 -3.365 RESID 22 (D): HA 4.625 4.625 4.473 0.152 RESID 22 (D): CA 52.921 52.921 55.607 -2.686 RESID 22 (D): CB 39.728 39.728 40.937 -1.209 RESID 22 (D): H 8.095 8.095 8.842 -0.747 RESID 23 (G): N 109.390 109.390 107.593 1.797 RESID 23 (G): CA 47.250 47.250 46.002 1.248 RESID 23 (G): H 7.717 7.717 7.845 -0.128 RESID 24 (D): N 120.860 120.860 120.338 0.522 RESID 24 (D): HA 4.564 4.564 4.620 -0.056 RESID 24 (D): CA 53.918 53.918 52.897 1.021 RESID 24 (D): CB 40.569 40.569 40.215 0.354 RESID 24 (D): H 8.472 8.472 8.135 0.337 RESID 25 (G): N 113.090 113.090 109.093 3.997 RESID 25 (G): CA 45.542 45.542 45.677 -0.135 RESID 25 (G): H 10.619 10.619 8.435 2.184 RESID 26 (T): N 112.600 112.600 110.623 1.977 RESID 26 (T): HA 5.391 5.391 5.288 0.103 RESID 26 (T): CA 59.883 59.883 59.760 0.123 RESID 26 (T): CB 72.786 72.786 72.595 0.191 RESID 26 (T): H 8.211 8.211 8.663 -0.452 RESID 27 (I): N 126.830 126.830 123.565 3.265 RESID 27 (I): HA 4.895 4.895 4.483 0.412 RESID 27 (I): CA 60.856 60.856 60.345 0.511 RESID 27 (I): CB 39.926 39.926 39.654 0.272 RESID 27 (I): H 9.876 9.876 8.389 1.487 RESID 28 (T): N 116.500 116.500 117.328 -0.828 RESID 28 (T): HA 4.811 4.811 4.946 -0.135 RESID 28 (T): CA 59.216 59.216 59.919 -0.703 RESID 28 (T): CB 72.541 72.541 71.588 0.953 RESID 28 (T): H 8.439 8.439 9.421 -0.982 RESID 29 (T): N 112.850 112.850 115.685 -2.835 RESID 29 (T): HA 3.807 3.807 3.950 -0.143 RESID 29 (T): CA 66.516 66.516 65.913 0.603 RESID 29 (T): CB 68.018 68.018 68.259 -0.241 RESID 29 (T): H 9.238 9.238 9.033 0.205 RESID 30 (K): N 121.130 121.130 122.304 -1.174 RESID 30 (K): HA 4.170 4.170 4.075 0.095 RESID 30 (K): CA 59.377 59.377 59.686 -0.309 RESID 30 (K): CB 32.823 32.823 31.904 0.920 RESID 30 (K): H 7.688 7.688 8.215 -0.527 RESID 31 (E): N 121.920 121.920 120.200 1.720 RESID 31 (E): HA 4.062 4.062 4.024 0.038 RESID 31 (E): CA 59.579 59.579 59.481 0.097 RESID 31 (E): CB 29.837 29.837 29.631 0.206 RESID 31 (E): H 7.783 7.783 7.545 0.238 RESID 32 (L): N 120.570 120.570 120.942 -0.372 RESID 32 (L): HA 4.145 4.145 4.090 0.055 RESID 32 (L): CA 58.321 58.321 58.081 0.240 RESID 32 (L): CB 42.697 42.697 42.110 0.587 RESID 32 (L): H 8.705 8.705 8.058 0.647 RESID 33 (G): N 105.720 105.720 105.910 -0.190 RESID 33 (G): H 8.753 8.753 8.242 0.511 RESID 34 (T): N 118.370 118.370 118.711 -0.341 RESID 34 (T): HA 3.961 3.961 4.041 -0.080 RESID 34 (T): CA 67.097 67.097 66.366 0.731 RESID 34 (T): CB 68.869 68.869 68.400 0.469 RESID 34 (T): H 8.071 8.071 7.978 0.093 RESID 35 (V): N 122.170 122.170 122.292 -0.122 RESID 35 (V): HA 3.609 3.609 3.884 -0.275 RESID 35 (V): CA 66.538 66.538 64.852 1.686 RESID 35 (V): CB 31.589 31.589 31.327 0.262 RESID 35 (V): H 7.738 7.738 7.696 0.042 RESID 36 (M): N 118.620 118.620 119.246 -0.626 RESID 36 (M): HA 4.043 4.043 4.143 -0.100 RESID 36 (M): CA 59.594 59.594 58.672 0.922 RESID 36 (M): CB 31.850 31.850 32.496 -0.646 RESID 36 (M): H 8.559 8.559 8.676 -0.117 RESID 37 (R): N 118.920 118.920 119.129 -0.209 RESID 37 (R): HA 4.798 4.798 4.211 0.587 RESID 37 (R): CA 59.518 59.518 59.535 -0.017 RESID 37 (R): CB 30.189 30.189 29.958 0.231 RESID 37 (R): H 8.638 8.638 8.659 -0.021 RESID 38 (S): N 119.000 119.000 115.729 3.271 RESID 38 (S): HA 4.420 4.420 4.203 0.217 RESID 38 (S): CA 61.682 61.682 60.757 0.925 RESID 38 (S): CB 62.890 62.890 62.914 -0.024 RESID 38 (S): H 7.994 7.994 7.557 0.437 RESID 39 (L): N 120.790 120.790 122.151 -1.361 RESID 39 (L): HA 4.498 4.498 4.252 0.246 RESID 39 (L): CA 54.405 54.405 54.809 -0.404 RESID 39 (L): CB 41.979 41.979 41.896 0.083 RESID 39 (L): H 7.426 7.426 7.536 -0.110 RESID 40 (G): N 106.830 106.830 107.250 -0.420 RESID 40 (G): CA 45.713 45.713 45.233 0.480 RESID 40 (G): H 7.896 7.896 7.823 0.073 RESID 41 (Q): N 118.330 118.330 118.194 0.136 RESID 41 (Q): HA 4.503 4.503 4.587 -0.084 RESID 41 (Q): CA 54.585 54.585 53.959 0.626 RESID 41 (Q): CB 30.591 30.591 31.534 -0.943 RESID 41 (Q): H 7.865 7.865 7.685 0.180 RESID 42 (N): N 116.490 116.490 118.616 -2.126 RESID 42 (N): HA 5.214 5.214 5.003 0.211 RESID 42 (N): CA 51.351 51.351 50.783 0.568 RESID 42 (N): CB 39.402 39.402 37.430 1.972 RESID 42 (N): H 8.771 8.771 8.635 0.136 RESID 43 (P): HA 4.779 4.779 4.682 0.097 RESID 43 (P): CA 62.475 62.475 63.035 -0.560 RESID 43 (P): CB 32.084 32.084 32.371 -0.287 RESID 44 (T): N 113.050 113.050 113.513 -0.463 RESID 44 (T): HA 4.487 4.487 4.672 -0.185 RESID 44 (T): CA 60.565 60.565 59.902 0.663 RESID 44 (T): CB 71.260 71.260 71.708 -0.448 RESID 44 (T): H 8.808 8.808 8.186 0.622 RESID 45 (E): N 120.700 120.700 121.526 -0.826 RESID 45 (E): HA 4.001 4.001 3.998 0.003 RESID 45 (E): CA 60.082 60.082 60.140 -0.058 RESID 45 (E): CB 29.129 29.129 28.967 0.162 RESID 45 (E): H 8.842 8.842 8.970 -0.128 RESID 46 (A): N 120.880 120.880 121.696 -0.816 RESID 46 (A): HA 4.125 4.125 4.167 -0.042 RESID 46 (A): CA 55.125 55.125 55.041 0.083 RESID 46 (A): CB 18.342 18.342 18.143 0.199 RESID 46 (A): H 8.305 8.305 8.372 -0.067 RESID 47 (E): N 118.780 118.780 119.591 -0.811 RESID 47 (E): HA 4.040 4.040 4.085 -0.045 RESID 47 (E): CA 59.144 59.144 59.105 0.040 RESID 47 (E): CB 29.886 29.886 29.708 0.178 RESID 47 (E): H 7.736 7.736 7.604 0.132 RESID 48 (L): N 120.120 120.120 119.742 0.378 RESID 48 (L): HA 4.079 4.079 3.960 0.119 RESID 48 (L): CA 57.955 57.955 58.069 -0.114 RESID 48 (L): CB 42.516 42.516 41.934 0.582 RESID 48 (L): H 8.169 8.169 8.108 0.061 RESID 49 (Q): N 118.390 118.390 119.412 -1.022 RESID 49 (Q): HA 3.849 3.849 3.949 -0.100 RESID 49 (Q): CA 58.676 58.676 59.295 -0.619 RESID 49 (Q): CB 28.341 28.341 28.243 0.098 RESID 49 (Q): H 8.235 8.235 8.555 -0.320 RESID 50 (D): N 120.090 120.090 120.109 -0.019 RESID 50 (D): HA 4.439 4.439 4.390 0.049 RESID 50 (D): CA 57.643 57.643 57.285 0.358 RESID 50 (D): CB 40.366 40.366 40.809 -0.443 RESID 50 (D): H 8.164 8.164 7.824 0.340 RESID 51 (M): N 119.330 119.330 118.395 0.935 RESID 51 (M): HA 4.021 4.021 4.155 -0.134 RESID 51 (M): CA 59.332 59.332 59.089 0.243 RESID 51 (M): CB 33.713 33.713 32.874 0.839 RESID 51 (M): H 7.909 7.909 7.686 0.224 RESID 52 (I): N 118.080 118.080 118.976 -0.896 RESID 52 (I): HA 3.581 3.581 3.707 -0.126 RESID 52 (I): CA 64.476 64.476 64.524 -0.048 RESID 52 (I): CB 37.177 37.177 37.368 -0.191 RESID 52 (I): H 7.767 7.767 8.354 -0.587 RESID 53 (N): N 117.980 117.980 118.402 -0.422 RESID 53 (N): HA 4.417 4.417 4.449 -0.032 RESID 53 (N): CA 55.988 55.988 56.003 -0.015 RESID 53 (N): CB 38.211 38.211 38.154 0.057 RESID 53 (N): H 8.669 8.669 8.506 0.163 RESID 54 (E): N 116.350 116.350 119.243 -2.893 RESID 54 (E): HA 4.066 4.066 4.146 -0.080 RESID 54 (E): CA 58.930 58.930 58.810 0.120 RESID 54 (E): CB 30.404 30.404 29.728 0.676 RESID 54 (E): H 7.566 7.566 7.858 -0.292 RESID 55 (V): N 110.520 110.520 116.754 -6.234 RESID 55 (V): HA 4.366 4.366 4.159 0.207 RESID 55 (V): CA 61.089 61.089 61.248 -0.159 RESID 55 (V): CB 33.088 33.088 32.479 0.609 RESID 55 (V): H 7.242 7.242 7.408 -0.166 RESID 56 (D): N 121.390 121.390 120.567 0.823 RESID 56 (D): HA 4.582 4.582 4.597 -0.015 RESID 56 (D): CA 53.916 53.916 54.002 -0.086 RESID 56 (D): CB 40.588 40.588 40.431 0.157 RESID 56 (D): H 7.749 7.749 7.458 0.291 RESID 57 (A): N 131.640 131.640 130.001 1.639 RESID 57 (A): HA 4.247 4.247 4.254 -0.007 RESID 57 (A): CA 54.341 54.341 53.500 0.841 RESID 57 (A): CB 19.800 19.800 20.003 -0.203 RESID 57 (A): H 8.323 8.323 8.226 0.097 RESID 58 (D): N 114.000 114.000 116.122 -2.122 RESID 58 (D): HA 4.682 4.682 4.633 0.049 RESID 58 (D): CA 52.705 52.705 53.089 -0.384 RESID 58 (D): CB 39.931 39.931 40.478 -0.548 RESID 58 (D): H 8.240 8.240 7.986 0.254 RESID 59 (G): N 108.660 108.660 108.467 0.193 RESID 59 (G): CA 47.306 47.306 46.160 1.146 RESID 59 (G): H 7.635 7.635 8.459 -0.824 RESID 60 (N): N 118.730 118.730 118.909 -0.179 RESID 60 (N): HA 4.658 4.658 4.684 -0.026 RESID 60 (N): CA 52.805 52.805 52.220 0.585 RESID 60 (N): CB 37.716 37.716 38.661 -0.945 RESID 60 (N): H 8.184 8.184 9.142 -0.958 RESID 61 (G): N 113.430 113.430 110.142 3.288 RESID 61 (G): CA 45.753 45.753 46.137 -0.384 RESID 61 (G): H 10.605 10.605 8.987 1.618 RESID 62 (T): N 108.750 108.750 109.233 -0.483 RESID 62 (T): HA 4.874 4.874 4.933 -0.059 RESID 62 (T): CA 59.541 59.541 59.306 0.235 RESID 62 (T): CB 72.168 72.168 72.480 -0.312 RESID 62 (T): H 7.699 7.699 8.271 -0.572 RESID 63 (I): N 123.510 123.510 123.116 0.394 RESID 63 (I): HA 5.160 5.160 4.704 0.456 RESID 63 (I): CA 59.959 59.959 60.401 -0.442 RESID 63 (I): CB 39.836 39.836 39.629 0.207 RESID 63 (I): H 8.823 8.823 8.124 0.699 RESID 64 (D): N 128.370 128.370 128.269 0.101 RESID 64 (D): HA 5.463 5.463 5.087 0.376 RESID 64 (D): CA 52.257 52.257 53.305 -1.048 RESID 64 (D): CB 42.416 42.416 42.078 0.338 RESID 64 (D): H 8.946 8.946 8.345 0.601 RESID 65 (F): N 118.870 118.870 124.575 -5.705 RESID 65 (F): HA 4.028 4.028 3.667 0.361 RESID 65 (F): CA 63.404 63.404 62.604 0.800 RESID 65 (F): CB 36.123 36.123 36.655 -0.532 RESID 65 (F): H 9.000 9.000 8.414 0.586 RESID 66 (P): HA 3.918 3.918 3.536 0.382 RESID 66 (P): CA 66.799 66.799 65.801 0.998 RESID 66 (P): CB 30.789 30.789 30.706 0.083 RESID 67 (E): N 117.930 117.930 119.028 -1.098 RESID 67 (E): HA 4.088 4.088 3.969 0.119 RESID 67 (E): CA 58.965 58.965 59.247 -0.282 RESID 67 (E): CB 29.677 29.677 29.219 0.458 RESID 67 (E): H 8.185 8.185 7.745 0.440 RESID 68 (F): N 123.830 123.830 121.387 2.443 RESID 68 (F): HA 3.957 3.957 4.187 -0.230 RESID 68 (F): CA 61.439 61.439 60.816 0.623 RESID 68 (F): CB 40.429 40.429 39.127 1.302 RESID 68 (F): H 8.794 8.794 8.163 0.631 RESID 69 (L): N 119.410 119.410 119.302 0.108 RESID 69 (L): HA 3.394 3.394 3.526 -0.132 RESID 69 (L): CA 58.042 58.042 57.954 0.088 RESID 69 (L): CB 41.246 41.246 41.174 0.072 RESID 69 (L): H 8.662 8.662 8.284 0.378 RESID 70 (T): N 115.700 115.700 115.446 0.254 RESID 70 (T): HA 3.783 3.783 3.734 0.049 RESID 70 (T): CA 66.623 66.623 67.428 -0.805 RESID 70 (T): CB 68.592 68.592 68.525 0.067 RESID 70 (T): H 7.744 7.744 7.639 0.105 RESID 71 (M): N 121.350 121.350 121.910 -0.560 RESID 71 (M): HA 3.889 3.889 3.910 -0.021 RESID 71 (M): CA 58.859 58.859 59.269 -0.410 RESID 71 (M): CB 32.676 32.676 32.515 0.161 RESID 71 (M): H 7.622 7.622 7.401 0.221 RESID 72 (M): N 117.390 117.390 116.917 0.473 RESID 72 (M): HA 3.973 3.973 3.905 0.068 RESID 72 (M): CA 56.030 56.030 57.625 -1.595 RESID 72 (M): CB 30.934 30.934 31.202 -0.268 RESID 72 (M): H 8.066 8.066 7.539 0.527 RESID 73 (A): N 121.670 121.670 120.414 1.256 RESID 73 (A): HA 4.103 4.103 4.086 0.017 RESID 73 (A): CA 54.517 54.517 54.340 0.177 RESID 73 (A): CB 18.381 18.381 18.280 0.101 RESID 73 (A): H 8.276 8.276 7.657 0.619 RESID 74 (R): N 117.220 117.220 119.425 -2.205 RESID 74 (R): HA 4.113 4.113 3.926 0.187 RESID 74 (R): CA 58.327 58.327 59.406 -1.079 RESID 74 (R): CB 30.378 30.378 30.247 0.131 RESID 74 (R): H 7.539 7.539 7.818 -0.279 RESID 75 (K): N 119.120 119.120 118.800 0.320 RESID 75 (K): HA 4.261 4.261 4.149 0.112 RESID 75 (K): CA 56.990 56.990 58.768 -1.778 RESID 75 (K): CB 32.412 32.412 31.773 0.639 RESID 75 (K): H 7.833 7.833 7.689 0.144 RESID 76 (M): N 118.860 118.860 119.616 -0.756 RESID 76 (M): HA 4.370 4.370 4.243 0.127 RESID 76 (M): CA 56.700 56.700 57.852 -1.153 RESID 76 (M): CB 32.981 32.981 32.961 0.020 RESID 76 (M): H 8.000 8.000 7.572 0.428 RESID 77 (K): N 120.200 120.200 115.849 4.351 RESID 77 (K): HA 4.352 4.352 4.530 -0.178 RESID 77 (K): CA 56.709 56.709 55.321 1.388 RESID 77 (K): CB 33.138 33.138 32.849 0.289 RESID 77 (K): H 7.866 7.866 7.738 0.128 RESID 78 (D): N 121.430 121.430 118.468 2.962 RESID 78 (D): HA 4.691 4.691 4.678 0.013 RESID 78 (D): CA 54.771 54.771 53.655 1.116 RESID 78 (D): CB 41.222 41.222 42.912 -1.690 RESID 78 (D): H 8.250 8.250 7.677 0.573 RESID 79 (T): N 114.390 114.390 113.103 1.287 RESID 79 (T): HA 4.337 4.337 4.644 -0.307 RESID 79 (T): CA 62.349 62.349 60.814 1.535 RESID 79 (T): CB 69.875 69.875 70.055 -0.180 RESID 79 (T): H 8.093 8.093 8.340 -0.247 RESID 80 (D): N 123.460 123.460 124.665 -1.205 RESID 80 (D): HA 4.721 4.721 4.653 0.068 RESID 80 (D): CA 54.655 54.655 55.625 -0.970 RESID 80 (D): CB 41.416 41.416 41.026 0.390 RESID 80 (D): H 8.455 8.455 8.757 -0.302 RESID 81 (S): N 117.440 117.440 114.186 3.254 RESID 81 (S): HA 4.455 4.455 4.332 0.123 RESID 81 (S): CA 59.571 59.571 59.472 0.099 RESID 81 (S): CB 63.825 63.825 62.713 1.112 RESID 81 (S): H 8.505 8.505 8.324 0.181 RESID 82 (E): N 122.380 122.380 123.035 -0.655 RESID 82 (E): HA 4.185 4.185 3.915 0.270 RESID 82 (E): CA 58.800 58.800 59.606 -0.806 RESID 82 (E): CB 29.660 29.660 29.258 0.402 RESID 82 (E): H 8.508 8.508 7.874 0.634 RESID 83 (E): N 119.670 119.670 118.446 1.224 RESID 83 (E): HA 4.085 4.085 4.065 0.020 RESID 83 (E): CA 59.576 59.576 59.032 0.544 RESID 83 (E): CB 29.410 29.410 29.504 -0.094 RESID 83 (E): H 8.297 8.297 7.692 0.605 RESID 84 (E): N 118.700 118.700 120.481 -1.781 RESID 84 (E): HA 4.135 4.135 4.165 -0.030 RESID 84 (E): CA 59.523 59.523 59.004 0.519 RESID 84 (E): CB 29.607 29.607 29.550 0.057 RESID 84 (E): H 8.218 8.218 7.972 0.246 RESID 85 (I): N 121.500 121.500 120.052 1.448 RESID 85 (I): HA 3.981 3.981 3.777 0.204 RESID 85 (I): CA 64.941 64.941 66.068 -1.127 RESID 85 (I): CB 37.484 37.484 37.662 -0.178 RESID 85 (I): H 7.980 7.980 8.507 -0.527 RESID 86 (R): N 121.710 121.710 118.258 3.452 RESID 86 (R): HA 4.186 4.186 4.262 -0.076 RESID 86 (R): CA 60.202 60.202 59.612 0.590 RESID 86 (R): CB 30.026 30.026 30.064 -0.038 RESID 86 (R): H 8.471 8.471 7.571 0.900 RESID 87 (E): N 118.710 118.710 119.993 -1.283 RESID 87 (E): HA 4.179 4.179 4.201 -0.022 RESID 87 (E): CA 58.995 58.995 58.842 0.153 RESID 87 (E): CB 29.201 29.201 29.771 -0.570 RESID 87 (E): H 8.211 8.211 7.610 0.601 RESID 88 (A): N 121.910 121.910 122.321 -0.411 RESID 88 (A): HA 4.180 4.180 4.206 -0.026 RESID 88 (A): CA 55.275 55.275 55.428 -0.153 RESID 88 (A): CB 17.936 17.936 18.473 -0.537 RESID 88 (A): H 8.037 8.037 8.894 -0.857 RESID 89 (F): N 118.790 118.790 118.656 0.134 RESID 89 (F): HA 3.188 3.188 3.862 -0.674 RESID 89 (F): CA 62.283 62.283 61.544 0.739 RESID 89 (F): CB 39.238 39.238 39.110 0.128 RESID 89 (F): H 8.623 8.623 8.014 0.609 RESID 90 (R): N 115.890 115.890 118.040 -2.150 RESID 90 (R): HA 3.906 3.906 4.186 -0.280 RESID 90 (R): CA 58.950 58.950 59.453 -0.503 RESID 90 (R): CB 30.414 30.414 30.125 0.289 RESID 90 (R): H 7.775 7.775 7.740 0.035 RESID 91 (V): N 118.320 118.320 117.488 0.832 RESID 91 (V): HA 3.515 3.515 3.819 -0.304 RESID 91 (V): CA 65.726 65.726 64.679 1.047 RESID 91 (V): CB 31.579 31.579 31.741 -0.162 RESID 91 (V): H 7.538 7.538 7.319 0.219 RESID 92 (F): N 115.750 115.750 116.977 -1.227 RESID 92 (F): HA 4.247 4.247 4.161 0.086 RESID 92 (F): CA 60.241 60.241 60.815 -0.574 RESID 92 (F): CB 40.951 40.951 39.255 1.696 RESID 92 (F): H 7.381 7.381 8.025 -0.644 RESID 93 (D): N 116.590 116.590 118.324 -1.734 RESID 93 (D): HA 4.590 4.590 4.676 -0.086 RESID 93 (D): CA 52.466 52.466 52.998 -0.532 RESID 93 (D): CB 38.478 38.478 39.616 -1.138 RESID 93 (D): H 7.900 7.900 7.906 -0.006 RESID 94 (K): N 126.160 126.160 125.049 1.111 RESID 94 (K): HA 3.945 3.945 3.999 -0.054 RESID 94 (K): CA 59.072 59.072 58.661 0.411 RESID 94 (K): CB 32.589 32.589 32.747 -0.158 RESID 94 (K): H 7.790 7.790 7.932 -0.142 RESID 95 (D): N 114.060 114.060 116.305 -2.245 RESID 95 (D): HA 4.579 4.579 4.483 0.096 RESID 95 (D): CA 53.120 53.120 54.847 -1.727 RESID 95 (D): CB 40.043 40.043 40.681 -0.638 RESID 95 (D): H 8.237 8.237 9.031 -0.794 RESID 96 (G): N 109.410 109.410 108.041 1.369 RESID 96 (G): CA 47.263 47.263 45.910 1.353 RESID 96 (G): H 7.839 7.839 8.568 -0.729 RESID 97 (N): N 119.630 119.630 120.159 -0.529 RESID 97 (N): HA 4.659 4.659 4.650 0.009 RESID 97 (N): CA 52.681 52.681 52.872 -0.191 RESID 97 (N): CB 38.311 38.311 38.769 -0.458 RESID 97 (N): H 8.377 8.377 8.306 0.071 RESID 98 (G): N 112.970 112.970 107.327 5.643 RESID 98 (G): CA 45.183 45.183 45.565 -0.382 RESID 98 (G): H 10.687 10.687 8.527 2.160 RESID 99 (Y): N 116.080 116.080 118.659 -2.579 RESID 99 (Y): HA 5.065 5.065 5.249 -0.184 RESID 99 (Y): CA 56.198 56.198 57.113 -0.915 RESID 99 (Y): CB 43.110 43.110 41.930 1.180 RESID 99 (Y): H 7.671 7.671 8.508 -0.837 RESID 100 (I): N 127.320 127.320 124.220 3.100 RESID 100 (I): HA 4.780 4.780 4.575 0.205 RESID 100 (I): CA 60.731 60.731 60.381 0.350 RESID 100 (I): CB 39.050 39.050 39.370 -0.320 RESID 100 (I): H 10.163 10.163 8.917 1.246 RESID 101 (S): N 123.810 123.810 122.884 0.926 RESID 101 (S): HA 4.898 4.898 4.873 0.025 RESID 101 (S): CA 55.840 55.840 56.352 -0.512 RESID 101 (S): CB 66.799 66.799 66.352 0.447 RESID 101 (S): H 8.970 8.970 8.124 0.846 RESID 102 (A): N 123.130 123.130 124.235 -1.105 RESID 102 (A): HA 3.927 3.927 3.976 -0.049 RESID 102 (A): CA 56.023 56.023 55.091 0.932 RESID 102 (A): CB 18.139 18.139 18.060 0.079 RESID 102 (A): H 9.269 9.269 8.855 0.414 RESID 103 (A): N 118.460 118.460 120.514 -2.054 RESID 103 (A): HA 4.058 4.058 4.103 -0.045 RESID 103 (A): CA 55.250 55.250 54.774 0.476 RESID 103 (A): CB 18.492 18.492 18.111 0.381 RESID 103 (A): H 8.294 8.294 8.424 -0.130 RESID 104 (E): N 120.070 120.070 118.986 1.084 RESID 104 (E): HA 4.073 4.073 3.994 0.079 RESID 104 (E): CA 59.567 59.567 59.084 0.483 RESID 104 (E): CB 29.262 29.262 29.485 -0.223 RESID 104 (E): H 7.939 7.939 7.623 0.316 RESID 105 (L): N 120.990 120.990 120.071 0.919 RESID 105 (L): HA 4.133 4.133 4.099 0.034 RESID 105 (L): CA 58.618 58.618 58.458 0.160 RESID 105 (L): CB 42.210 42.210 41.972 0.238 RESID 105 (L): H 8.534 8.534 7.526 1.008 RESID 106 (R): N 117.580 117.580 118.308 -0.728 RESID 106 (R): HA 3.832 3.832 4.000 -0.168 RESID 106 (R): CA 60.041 60.041 59.748 0.292 RESID 106 (R): CB 30.648 30.648 29.984 0.664 RESID 106 (R): H 8.667 8.667 7.693 0.974 RESID 107 (H): N 118.880 118.880 119.792 -0.912 RESID 107 (H): HA 4.338 4.338 4.322 0.016 RESID 107 (H): CA 59.771 59.771 59.577 0.194 RESID 107 (H): CB 30.491 30.491 29.700 0.791 RESID 107 (H): H 8.071 8.071 7.748 0.323 RESID 108 (V): N 119.170 119.170 118.875 0.295 RESID 108 (V): HA 3.556 3.556 3.566 -0.010 RESID 108 (V): CA 66.580 66.580 66.587 -0.007 RESID 108 (V): CB 31.920 31.920 31.225 0.695 RESID 108 (V): H 8.107 8.107 7.547 0.560 RESID 109 (M): N 116.290 116.290 117.844 -1.554 RESID 109 (M): HA 4.326 4.326 4.117 0.209 RESID 109 (M): CA 57.824 57.824 59.546 -1.722 RESID 109 (M): CB 31.052 31.052 32.490 -1.438 RESID 109 (M): H 8.280 8.280 7.991 0.289 RESID 110 (T): N 115.190 115.190 116.752 -1.562 RESID 110 (T): HA 4.166 4.166 4.188 -0.022 RESID 110 (T): CA 66.182 66.182 66.840 -0.658 RESID 110 (T): CB 68.951 68.951 68.655 0.296 RESID 110 (T): H 8.244 8.244 8.004 0.240 RESID 111 (N): N 122.310 122.310 119.936 2.374 RESID 111 (N): HA 4.502 4.502 4.462 0.040 RESID 111 (N): CA 55.931 55.931 55.725 0.206 RESID 111 (N): CB 38.585 38.585 38.331 0.254 RESID 111 (N): H 7.904 7.904 7.902 0.002 RESID 112 (L): N 118.850 118.850 118.615 0.235 RESID 112 (L): HA 4.354 4.354 4.483 -0.129 RESID 112 (L): CA 55.274 55.274 54.599 0.675 RESID 112 (L): CB 42.218 42.218 41.721 0.497 RESID 112 (L): H 7.873 7.873 7.369 0.504 RESID 113 (G): N 106.700 106.700 107.991 -1.291 RESID 113 (G): CA 45.596 45.596 45.088 0.508 RESID 113 (G): H 7.844 7.844 7.772 0.072 RESID 114 (E): N 120.140 120.140 121.317 -1.177 RESID 114 (E): HA 4.459 4.459 4.517 -0.058 RESID 114 (E): CA 55.046 55.046 55.235 -0.189 RESID 114 (E): CB 30.469 30.469 31.520 -1.051 RESID 114 (E): H 7.946 7.946 7.742 0.204 RESID 115 (K): N 124.130 124.130 126.201 -2.071 RESID 115 (K): HA 4.394 4.394 4.587 -0.193 RESID 115 (K): CA 55.794 55.794 55.986 -0.192 RESID 115 (K): CB 32.191 32.191 33.489 -1.298 RESID 115 (K): H 8.646 8.646 8.627 0.019 RESID 116 (L): N 124.840 124.840 125.608 -0.768 RESID 116 (L): HA 4.793 4.793 4.785 0.008 RESID 116 (L): CA 54.127 54.127 53.056 1.071 RESID 116 (L): CB 44.934 44.934 43.629 1.305 RESID 116 (L): H 8.097 8.097 8.378 -0.281 RESID 117 (T): N 114.690 114.690 111.341 3.349 RESID 117 (T): HA 4.492 4.492 4.489 0.003 RESID 117 (T): CA 60.751 60.751 60.186 0.565 RESID 117 (T): CB 71.303 71.303 70.393 0.910 RESID 117 (T): H 9.252 9.252 7.917 1.335 RESID 118 (D): N 121.130 121.130 121.833 -0.703 RESID 118 (D): HA 4.232 4.232 4.363 -0.131 RESID 118 (D): CA 58.080 58.080 57.342 0.738 RESID 118 (D): CB 39.870 39.870 40.851 -0.981 RESID 118 (D): H 8.936 8.936 8.694 0.242 RESID 119 (E): N 119.110 119.110 118.688 0.422 RESID 119 (E): HA 4.117 4.117 3.999 0.118 RESID 119 (E): CA 60.043 60.043 59.427 0.616 RESID 119 (E): CB 29.135 29.135 29.487 -0.352 RESID 119 (E): H 8.715 8.715 8.549 0.166 RESID 120 (E): N 120.680 120.680 119.157 1.523 RESID 120 (E): HA 4.062 4.062 4.105 -0.043 RESID 120 (E): CA 59.138 59.138 59.093 0.046 RESID 120 (E): CB 30.420 30.420 29.484 0.936 RESID 120 (E): H 7.809 7.809 7.513 0.296 RESID 121 (V): N 120.660 120.660 119.414 1.246 RESID 121 (V): HA 3.637 3.637 3.790 -0.153 RESID 121 (V): CA 67.003 67.003 66.453 0.550 RESID 121 (V): CB 31.463 31.463 31.316 0.147 RESID 121 (V): H 8.079 8.079 7.957 0.122 RESID 122 (D): N 119.590 119.590 120.201 -0.611 RESID 122 (D): HA 4.349 4.349 4.360 -0.011 RESID 122 (D): CA 57.718 57.718 57.457 0.261 RESID 122 (D): CB 40.593 40.593 40.655 -0.062 RESID 122 (D): H 8.124 8.124 8.494 -0.370 RESID 123 (E): N 119.760 119.760 119.749 0.011 RESID 123 (E): HA 4.051 4.051 4.059 -0.008 RESID 123 (E): CA 59.144 59.144 59.319 -0.175 RESID 123 (E): CB 29.161 29.161 29.103 0.058 RESID 123 (E): H 8.034 8.034 7.994 0.040 RESID 124 (M): N 119.580 119.580 118.939 0.641 RESID 124 (M): HA 4.024 4.024 4.134 -0.110 RESID 124 (M): CA 59.353 59.353 59.308 0.045 RESID 124 (M): CB 33.497 33.497 32.654 0.843 RESID 124 (M): H 7.871 7.871 7.373 0.498 RESID 125 (I): N 118.210 118.210 119.627 -1.417 RESID 125 (I): HA 3.524 3.524 3.633 -0.109 RESID 125 (I): CA 63.855 63.855 64.910 -1.055 RESID 125 (I): CB 36.457 36.457 37.284 -0.827 RESID 125 (I): H 7.953 7.953 7.579 0.374 RESID 126 (R): N 118.420 118.420 118.961 -0.541 RESID 126 (R): HA 4.038 4.038 4.026 0.012 RESID 126 (R): CA 59.809 59.809 59.618 0.191 RESID 126 (R): CB 30.311 30.311 29.994 0.317 RESID 126 (R): H 8.228 8.228 7.810 0.418 RESID 127 (E): N 115.830 115.830 118.915 -3.085 RESID 127 (E): HA 4.026 4.026 4.127 -0.101 RESID 127 (E): CA 58.489 58.489 58.661 -0.172 RESID 127 (E): CB 29.435 29.435 29.758 -0.323 RESID 127 (E): H 7.950 7.950 7.907 0.043 RESID 128 (A): N 119.010 119.010 119.223 -0.213 RESID 128 (A): HA 4.444 4.444 4.349 0.095 RESID 128 (A): CA 52.125 52.125 52.020 0.105 RESID 128 (A): CB 21.322 21.322 19.631 1.692 RESID 128 (A): H 7.386 7.386 7.592 -0.206 RESID 129 (D): N 117.790 117.790 119.223 -1.433 RESID 129 (D): HA 4.516 4.516 4.622 -0.106 RESID 129 (D): CA 54.190 54.190 53.984 0.205 RESID 129 (D): CB 40.587 40.587 39.866 0.721 RESID 129 (D): H 7.913 7.913 7.639 0.274 RESID 130 (I): N 127.770 127.770 125.449 2.321 RESID 130 (I): HA 3.938 3.938 4.071 -0.133 RESID 130 (I): CA 63.431 63.431 62.725 0.706 RESID 130 (I): CB 38.748 38.748 38.296 0.452 RESID 130 (I): H 8.332 8.332 8.005 0.327 RESID 131 (D): N 116.680 116.680 119.800 -3.120 RESID 131 (D): HA 4.493 4.493 4.602 -0.109 RESID 131 (D): CA 53.734 53.734 54.411 -0.677 RESID 131 (D): CB 40.062 40.062 41.004 -0.942 RESID 131 (D): H 8.371 8.371 9.188 -0.817 RESID 132 (G): N 108.680 108.680 108.851 -0.171 RESID 132 (G): CA 47.587 47.587 45.416 2.171 RESID 132 (G): H 7.636 7.636 8.127 -0.491 RESID 133 (D): N 120.930 120.930 120.826 0.104 RESID 133 (D): HA 4.530 4.530 4.551 -0.021 RESID 133 (D): CA 53.845 53.845 53.638 0.207 RESID 133 (D): CB 40.322 40.322 40.973 -0.651 RESID 133 (D): H 8.378 8.378 8.937 -0.559 RESID 134 (G): N 112.990 112.990 108.434 4.556 RESID 134 (G): CA 45.855 45.855 45.343 0.512 RESID 134 (G): H 10.401 10.401 7.934 2.467 RESID 135 (Q): N 115.490 115.490 117.828 -2.338 RESID 135 (Q): HA 4.887 4.887 4.673 0.214 RESID 135 (Q): CA 53.289 53.289 54.219 -0.930 RESID 135 (Q): CB 32.515 32.515 32.782 -0.267 RESID 135 (Q): H 8.007 8.007 8.542 -0.535 RESID 136 (V): N 125.480 125.480 121.576 3.904 RESID 136 (V): HA 5.213 5.213 4.668 0.545 RESID 136 (V): CA 61.784 61.784 61.698 0.086 RESID 136 (V): CB 33.839 33.839 32.702 1.137 RESID 136 (V): H 9.167 9.167 8.196 0.971 RESID 137 (N): N 129.140 129.140 124.647 4.493 RESID 137 (N): HA 5.288 5.288 5.070 0.218 RESID 137 (N): CA 51.176 51.176 50.771 0.405 RESID 137 (N): CB 38.446 38.446 40.124 -1.678 RESID 137 (N): H 9.576 9.576 7.949 1.627 RESID 138 (Y): N 118.600 118.600 120.817 -2.217 RESID 138 (Y): HA 3.456 3.456 4.105 -0.649 RESID 138 (Y): CA 62.842 62.842 63.651 -0.809 RESID 138 (Y): CB 37.805 37.805 38.135 -0.330 RESID 138 (Y): H 8.464 8.464 8.818 -0.354 RESID 139 (E): N 118.470 118.470 119.001 -0.531 RESID 139 (E): HA 3.686 3.686 3.961 -0.275 RESID 139 (E): CA 60.456 60.456 60.219 0.237 RESID 139 (E): CB 29.008 29.008 28.731 0.277 RESID 139 (E): H 8.152 8.152 8.806 -0.654 RESID 140 (E): N 119.970 119.970 119.798 0.172 RESID 140 (E): HA 4.025 4.025 4.102 -0.077 RESID 140 (E): CA 58.655 58.655 59.105 -0.450 RESID 140 (E): CB 29.868 29.868 29.460 0.408 RESID 140 (E): H 8.815 8.815 8.309 0.506 RESID 141 (F): N 124.860 124.860 121.758 3.102 RESID 141 (F): HA 4.000 4.000 4.232 -0.232 RESID 141 (F): CA 61.733 61.733 61.169 0.564 RESID 141 (F): CB 40.089 40.089 39.302 0.787 RESID 141 (F): H 8.927 8.927 8.626 0.301 RESID 142 (V): N 119.400 119.400 118.415 0.985 RESID 142 (V): HA 3.152 3.152 3.407 -0.255 RESID 142 (V): CA 67.139 67.139 66.946 0.193 RESID 142 (V): CB 31.622 31.622 31.483 0.139 RESID 142 (V): H 8.635 8.635 8.808 -0.173 RESID 143 (Q): N 118.420 118.420 119.578 -1.158 RESID 143 (Q): HA 3.902 3.902 4.090 -0.188 RESID 143 (Q): CA 58.894 58.894 58.229 0.665 RESID 143 (Q): CB 28.186 28.186 28.349 -0.163 RESID 143 (Q): H 7.516 7.516 8.205 -0.689 RESID 144 (M): N 119.410 119.410 118.097 1.313 RESID 144 (M): HA 4.113 4.113 4.131 -0.018 RESID 144 (M): CA 58.360 58.360 58.515 -0.155 RESID 144 (M): CB 33.188 33.188 32.889 0.299 RESID 144 (M): H 7.867 7.867 8.201 -0.334 RESID 145 (M): N 114.770 114.770 113.634 1.136 RESID 145 (M): HA 4.263 4.263 4.359 -0.096 RESID 145 (M): CA 55.607 55.607 57.164 -1.557 RESID 145 (M): CB 32.224 32.224 33.115 -0.891 RESID 145 (M): H 7.796 7.796 7.339 0.457 RESID 146 (T): N 111.500 111.500 117.248 -5.748 RESID 146 (T): HA 4.325 4.325 4.298 0.027 RESID 146 (T): CA 62.420 62.420 61.837 0.582 RESID 146 (T): CB 70.327 70.327 66.561 3.766 RESID 146 (T): H 7.591 7.591 7.526 0.065 RESID 147 (A): N 127.110 127.110 124.564 2.546 RESID 147 (A): HA 4.319 4.319 4.612 -0.293 RESID 147 (A): CA 52.991 52.991 51.133 1.858 RESID 147 (A): CB 19.162 19.162 20.620 -1.458 RESID 147 (A): H 7.827 7.827 7.525 0.302 N HA C CA CB H RESID 3 (Q): 2.008 0.254 ----- -1.220 0.892 0.246 RESID 4 (L): 4.977 0.125 ----- 0.154 -1.030 0.712 RESID 5 (T): 1.634 -0.100 ----- 0.545 -0.259 0.621 RESID 6 (E): -1.708 0.045 ----- 0.246 -0.342 0.067 RESID 7 (E): 1.550 0.053 ----- 0.944 0.169 0.122 RESID 8 (Q): 1.849 0.022 ----- 0.518 0.932 0.305 RESID 9 (I): -0.232 0.046 ----- 1.518 0.221 0.971 RESID 10 (A): -0.411 0.194 ----- 0.176 0.164 0.438 RESID 11 (E): 0.811 0.079 ----- 0.198 -0.234 0.299 RESID 12 (F): 2.841 0.252 ----- 2.064 -0.621 1.228 RESID 13 (K): 1.833 0.053 ----- -0.223 -0.098 0.735 RESID 14 (E): 1.277 0.082 ----- -0.204 -0.413 0.152 RESID 15 (A): 0.116 0.145 ----- 0.340 -0.350 0.225 RESID 16 (F): -0.364 -0.649 ----- 1.594 0.508 0.418 RESID 17 (S): -0.996 0.160 ----- 0.315 0.440 -0.034 RESID 18 (L): -0.267 0.008 ----- -0.427 -0.484 0.130 RESID 19 (F): -1.714 0.107 ----- -1.207 2.725 -0.343 RESID 20 (D): -0.949 0.039 ----- -0.445 -0.218 0.411 RESID 21 (K): -0.040 0.016 ----- -0.111 0.400 -0.198 RESID 22 (D): -3.365 0.152 ----- -2.686 -1.209 -0.747 RESID 23 (G): 1.797 ----- ----- 1.248 ----- -0.128 RESID 24 (D): 0.522 -0.056 ----- 1.021 0.354 0.337 RESID 25 (G): 3.997 ----- ----- -0.135 ----- 2.184 RESID 26 (T): 1.977 0.103 ----- 0.123 0.191 -0.452 RESID 27 (I): 3.265 0.412 ----- 0.511 0.272 1.487 RESID 28 (T): -0.828 -0.135 ----- -0.703 0.953 -0.982 RESID 29 (T): -2.835 -0.143 ----- 0.603 -0.241 0.205 RESID 30 (K): -1.174 0.095 ----- -0.309 0.920 -0.527 RESID 31 (E): 1.720 0.038 ----- 0.097 0.206 0.238 RESID 32 (L): -0.372 0.055 ----- 0.240 0.587 0.647 RESID 33 (G): -0.190 ----- ----- ----- ----- 0.511 RESID 34 (T): -0.341 -0.080 ----- 0.731 0.469 0.093 RESID 35 (V): -0.122 -0.275 ----- 1.686 0.262 0.042 RESID 36 (M): -0.626 -0.100 ----- 0.922 -0.646 -0.117 RESID 37 (R): -0.209 0.587 ----- -0.017 0.231 -0.021 RESID 38 (S): 3.271 0.217 ----- 0.925 -0.024 0.437 RESID 39 (L): -1.361 0.246 ----- -0.404 0.083 -0.110 RESID 40 (G): -0.420 ----- ----- 0.480 ----- 0.073 RESID 41 (Q): 0.136 -0.084 ----- 0.626 -0.943 0.180 RESID 42 (N): -2.126 0.211 ----- 0.568 1.972 0.136 RESID 43 (P): ----- 0.097 ----- -0.560 -0.287 ----- RESID 44 (T): -0.463 -0.185 ----- 0.663 -0.448 0.622 RESID 45 (E): -0.826 0.003 ----- -0.058 0.162 -0.128 RESID 46 (A): -0.816 -0.042 ----- 0.083 0.199 -0.067 RESID 47 (E): -0.811 -0.045 ----- 0.040 0.178 0.132 RESID 48 (L): 0.378 0.119 ----- -0.114 0.582 0.061 RESID 49 (Q): -1.022 -0.100 ----- -0.619 0.098 -0.320 RESID 50 (D): -0.019 0.049 ----- 0.358 -0.443 0.340 RESID 51 (M): 0.935 -0.134 ----- 0.243 0.839 0.224 RESID 52 (I): -0.896 -0.126 ----- -0.048 -0.191 -0.587 RESID 53 (N): -0.422 -0.032 ----- -0.015 0.057 0.163 RESID 54 (E): -2.893 -0.080 ----- 0.120 0.676 -0.292 RESID 55 (V): -6.234 0.207 ----- -0.159 0.609 -0.166 RESID 56 (D): 0.823 -0.015 ----- -0.086 0.157 0.291 RESID 57 (A): 1.639 -0.007 ----- 0.841 -0.203 0.097 RESID 58 (D): -2.122 0.049 ----- -0.384 -0.548 0.254 RESID 59 (G): 0.193 ----- ----- 1.146 ----- -0.824 RESID 60 (N): -0.179 -0.026 ----- 0.585 -0.945 -0.958 RESID 61 (G): 3.288 ----- ----- -0.384 ----- 1.618 RESID 62 (T): -0.483 -0.059 ----- 0.235 -0.312 -0.572 RESID 63 (I): 0.394 0.456 ----- -0.442 0.207 0.699 RESID 64 (D): 0.101 0.376 ----- -1.048 0.338 0.601 RESID 65 (F): -5.705 0.361 ----- 0.800 -0.532 0.586 RESID 66 (P): ----- 0.382 ----- 0.998 0.083 ----- RESID 67 (E): -1.098 0.119 ----- -0.282 0.458 0.440 RESID 68 (F): 2.443 -0.230 ----- 0.623 1.302 0.631 RESID 69 (L): 0.108 -0.132 ----- 0.088 0.072 0.378 RESID 70 (T): 0.254 0.049 ----- -0.805 0.067 0.105 RESID 71 (M): -0.560 -0.021 ----- -0.410 0.161 0.221 RESID 72 (M): 0.473 0.068 ----- -1.595 -0.268 0.527 RESID 73 (A): 1.256 0.017 ----- 0.177 0.101 0.619 RESID 74 (R): -2.205 0.187 ----- -1.079 0.131 -0.279 RESID 75 (K): 0.320 0.112 ----- -1.778 0.639 0.144 RESID 76 (M): -0.756 0.127 ----- -1.153 0.020 0.428 RESID 77 (K): 4.351 -0.178 ----- 1.388 0.289 0.128 RESID 78 (D): 2.962 0.013 ----- 1.116 -1.690 0.573 RESID 79 (T): 1.287 -0.307 ----- 1.535 -0.180 -0.247 RESID 80 (D): -1.205 0.068 ----- -0.970 0.390 -0.302 RESID 81 (S): 3.254 0.123 ----- 0.099 1.112 0.181 RESID 82 (E): -0.655 0.270 ----- -0.806 0.402 0.634 RESID 83 (E): 1.224 0.020 ----- 0.544 -0.094 0.605 RESID 84 (E): -1.781 -0.030 ----- 0.519 0.057 0.246 RESID 85 (I): 1.448 0.204 ----- -1.127 -0.178 -0.527 RESID 86 (R): 3.452 -0.076 ----- 0.590 -0.038 0.900 RESID 87 (E): -1.283 -0.022 ----- 0.153 -0.570 0.601 RESID 88 (A): -0.411 -0.026 ----- -0.153 -0.537 -0.857 RESID 89 (F): 0.134 -0.674 ----- 0.739 0.128 0.609 RESID 90 (R): -2.150 -0.280 ----- -0.503 0.289 0.035 RESID 91 (V): 0.832 -0.304 ----- 1.047 -0.162 0.219 RESID 92 (F): -1.227 0.086 ----- -0.574 1.696 -0.644 RESID 93 (D): -1.734 -0.086 ----- -0.532 -1.138 -0.006 RESID 94 (K): 1.111 -0.054 ----- 0.411 -0.158 -0.142 RESID 95 (D): -2.245 0.096 ----- -1.727 -0.638 -0.794 RESID 96 (G): 1.369 ----- ----- 1.353 ----- -0.729 RESID 97 (N): -0.529 0.009 ----- -0.191 -0.458 0.071 RESID 98 (G): 5.643 ----- ----- -0.382 ----- 2.160 RESID 99 (Y): -2.579 -0.184 ----- -0.915 1.180 -0.837 RESID 100 (I): 3.100 0.205 ----- 0.350 -0.320 1.246 RESID 101 (S): 0.926 0.025 ----- -0.512 0.447 0.846 RESID 102 (A): -1.105 -0.049 ----- 0.932 0.079 0.414 RESID 103 (A): -2.054 -0.045 ----- 0.476 0.381 -0.130 RESID 104 (E): 1.084 0.079 ----- 0.483 -0.223 0.316 RESID 105 (L): 0.919 0.034 ----- 0.160 0.238 1.008 RESID 106 (R): -0.728 -0.168 ----- 0.292 0.664 0.974 RESID 107 (H): -0.912 0.016 ----- 0.194 0.791 0.323 RESID 108 (V): 0.295 -0.010 ----- -0.007 0.695 0.560 RESID 109 (M): -1.554 0.209 ----- -1.722 -1.438 0.289 RESID 110 (T): -1.562 -0.022 ----- -0.658 0.296 0.240 RESID 111 (N): 2.374 0.040 ----- 0.206 0.254 0.002 RESID 112 (L): 0.235 -0.129 ----- 0.675 0.497 0.504 RESID 113 (G): -1.291 ----- ----- 0.508 ----- 0.072 RESID 114 (E): -1.177 -0.058 ----- -0.189 -1.051 0.204 RESID 115 (K): -2.071 -0.193 ----- -0.192 -1.298 0.019 RESID 116 (L): -0.768 0.008 ----- 1.071 1.305 -0.281 RESID 117 (T): 3.349 0.003 ----- 0.565 0.910 1.335 RESID 118 (D): -0.703 -0.131 ----- 0.738 -0.981 0.242 RESID 119 (E): 0.422 0.118 ----- 0.616 -0.352 0.166 RESID 120 (E): 1.523 -0.043 ----- 0.046 0.936 0.296 RESID 121 (V): 1.246 -0.153 ----- 0.550 0.147 0.122 RESID 122 (D): -0.611 -0.011 ----- 0.261 -0.062 -0.370 RESID 123 (E): 0.011 -0.008 ----- -0.175 0.058 0.040 RESID 124 (M): 0.641 -0.110 ----- 0.045 0.843 0.498 RESID 125 (I): -1.417 -0.109 ----- -1.055 -0.827 0.374 RESID 126 (R): -0.541 0.012 ----- 0.191 0.317 0.418 RESID 127 (E): -3.085 -0.101 ----- -0.172 -0.323 0.043 RESID 128 (A): -0.213 0.095 ----- 0.105 1.692 -0.206 RESID 129 (D): -1.433 -0.106 ----- 0.205 0.721 0.274 RESID 130 (I): 2.321 -0.133 ----- 0.706 0.452 0.327 RESID 131 (D): -3.120 -0.109 ----- -0.677 -0.942 -0.817 RESID 132 (G): -0.171 ----- ----- 2.171 ----- -0.491 RESID 133 (D): 0.104 -0.021 ----- 0.207 -0.651 -0.559 RESID 134 (G): 4.556 ----- ----- 0.512 ----- 2.467 RESID 135 (Q): -2.338 0.214 ----- -0.930 -0.267 -0.535 RESID 136 (V): 3.904 0.545 ----- 0.086 1.137 0.971 RESID 137 (N): 4.493 0.218 ----- 0.405 -1.678 1.627 RESID 138 (Y): -2.217 -0.649 ----- -0.809 -0.330 -0.354 RESID 139 (E): -0.531 -0.275 ----- 0.237 0.277 -0.654 RESID 140 (E): 0.172 -0.077 ----- -0.450 0.408 0.506 RESID 141 (F): 3.102 -0.232 ----- 0.564 0.787 0.301 RESID 142 (V): 0.985 -0.255 ----- 0.193 0.139 -0.173 RESID 143 (Q): -1.158 -0.188 ----- 0.665 -0.163 -0.689 RESID 144 (M): 1.313 -0.018 ----- -0.155 0.299 -0.334 RESID 145 (M): 1.136 -0.096 ----- -1.557 -0.891 0.457 RESID 146 (T): -5.748 0.027 ----- 0.582 3.766 0.065 RESID 147 (A): 2.546 -0.293 ----- 1.858 -1.458 0.302 DATA CS_STAT_INFO N RMS: 2.012 ppm Count: 143 Average Difference: -0.109 +/- 2.016 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 157 Average Difference: -0.036 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.794 ppm Count: 145 Average Difference: -0.111 +/- 0.789 ppm DATA CS_STAT_INFO CB RMS: 0.773 ppm Count: 135 Average Difference: -0.104 +/- 0.769 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 143 Average Difference: -0.204 +/- 0.595 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.654 4.654 4.668 -0.014 RESID 2 (D): CA 54.799 54.799 53.543 1.256 RESID 2 (D): CB 41.496 41.496 40.401 1.095 RESID 3 (Q): N 119.900 119.900 121.611 -1.711 RESID 3 (Q): HA 4.399 4.399 4.157 0.242 RESID 3 (Q): CA 55.646 55.646 57.091 -1.445 RESID 3 (Q): CB 29.996 29.996 29.369 0.627 RESID 3 (Q): H 8.385 8.385 8.124 0.261 RESID 4 (L): N 123.270 123.270 117.655 5.615 RESID 4 (L): HA 4.681 4.681 4.631 0.050 RESID 4 (L): CA 54.516 54.516 53.783 0.733 RESID 4 (L): CB 43.666 43.666 44.407 -0.741 RESID 4 (L): H 8.351 8.351 7.779 0.572 RESID 5 (T): N 113.150 113.150 111.204 1.946 RESID 5 (T): HA 4.479 4.479 4.639 -0.160 RESID 5 (T): CA 60.553 60.553 60.278 0.275 RESID 5 (T): CB 71.232 71.232 71.386 -0.154 RESID 5 (T): H 8.764 8.764 8.173 0.591 RESID 6 (E): N 120.490 120.490 123.049 -2.559 RESID 6 (E): HA 3.994 3.994 3.891 0.103 RESID 6 (E): CA 60.091 60.091 59.908 0.183 RESID 6 (E): CB 29.307 29.307 29.660 -0.353 RESID 6 (E): H 9.066 9.066 9.052 0.014 RESID 7 (E): N 119.640 119.640 118.950 0.690 RESID 7 (E): HA 4.081 4.081 3.976 0.105 RESID 7 (E): CA 60.055 60.055 58.945 1.110 RESID 7 (E): CB 29.194 29.194 29.012 0.182 RESID 7 (E): H 8.769 8.769 8.567 0.202 RESID 8 (Q): N 120.420 120.420 118.149 2.271 RESID 8 (Q): HA 3.857 3.857 3.721 0.136 RESID 8 (Q): CA 58.691 58.691 58.443 0.248 RESID 8 (Q): CB 29.295 29.295 28.491 0.805 RESID 8 (Q): H 7.779 7.779 7.493 0.286 RESID 9 (I): N 119.530 119.530 120.077 -0.547 RESID 9 (I): HA 3.699 3.699 3.797 -0.098 RESID 9 (I): CA 66.284 66.284 65.041 1.243 RESID 9 (I): CB 37.882 37.882 37.675 0.207 RESID 9 (I): H 8.391 8.391 7.549 0.842 RESID 10 (A): N 121.270 121.270 122.143 -0.873 RESID 10 (A): HA 4.140 4.140 3.907 0.233 RESID 10 (A): CA 55.569 55.569 55.507 0.062 RESID 10 (A): CB 17.977 17.977 17.983 -0.006 RESID 10 (A): H 8.040 8.040 7.967 0.073 RESID 11 (E): N 119.830 119.830 119.218 0.612 RESID 11 (E): HA 4.159 4.159 4.032 0.127 RESID 11 (E): CA 59.438 59.438 59.358 0.080 RESID 11 (E): CB 29.098 29.098 29.290 -0.192 RESID 11 (E): H 7.841 7.841 7.969 -0.128 RESID 12 (F): N 120.250 120.250 117.557 2.693 RESID 12 (F): HA 5.033 5.033 4.750 0.283 RESID 12 (F): CA 59.113 59.113 58.253 0.860 RESID 12 (F): CB 37.727 37.727 38.442 -0.715 RESID 12 (F): H 8.641 8.641 7.642 0.999 RESID 13 (K): N 123.680 123.680 121.602 2.078 RESID 13 (K): HA 4.038 4.038 4.059 -0.021 RESID 13 (K): CA 60.228 60.228 60.541 -0.313 RESID 13 (K): CB 32.020 32.020 32.285 -0.265 RESID 13 (K): H 9.273 9.273 8.822 0.451 RESID 14 (E): N 120.480 120.480 118.933 1.547 RESID 14 (E): HA 4.150 4.150 4.103 0.047 RESID 14 (E): CA 59.283 59.283 59.224 0.059 RESID 14 (E): CB 29.163 29.163 29.391 -0.228 RESID 14 (E): H 7.873 7.873 7.909 -0.036 RESID 15 (A): N 122.590 122.590 121.391 1.199 RESID 15 (A): HA 4.285 4.285 4.256 0.029 RESID 15 (A): CA 55.370 55.370 54.664 0.706 RESID 15 (A): CB 18.190 18.190 18.565 -0.375 RESID 15 (A): H 8.045 8.045 7.531 0.514 RESID 16 (F): N 119.110 119.110 119.747 -0.637 RESID 16 (F): HA 3.314 3.314 4.005 -0.691 RESID 16 (F): CA 62.091 62.091 60.612 1.479 RESID 16 (F): CB 39.813 39.813 39.157 0.656 RESID 16 (F): H 8.804 8.804 8.797 0.007 RESID 17 (S): N 113.200 113.200 114.514 -1.314 RESID 17 (S): HA 4.139 4.139 3.953 0.186 RESID 17 (S): CA 61.542 61.542 61.461 0.082 RESID 17 (S): CB 63.424 63.424 63.252 0.172 RESID 17 (S): H 8.083 8.083 7.866 0.217 RESID 18 (L): N 120.840 120.840 119.899 0.941 RESID 18 (L): HA 3.981 3.981 3.947 0.034 RESID 18 (L): CA 57.258 57.258 57.234 0.024 RESID 18 (L): CB 41.565 41.565 41.932 -0.367 RESID 18 (L): H 7.436 7.436 7.520 -0.084 RESID 19 (F): N 114.020 114.020 114.235 -0.215 RESID 19 (F): HA 4.237 4.237 4.137 0.100 RESID 19 (F): CA 59.258 59.258 60.159 -0.901 RESID 19 (F): CB 41.732 41.732 39.132 2.600 RESID 19 (F): H 7.180 7.180 7.304 -0.124 RESID 20 (D): N 117.440 117.440 117.992 -0.552 RESID 20 (D): HA 4.579 4.579 4.579 0.000 RESID 20 (D): CA 52.295 52.295 52.617 -0.322 RESID 20 (D): CB 39.167 39.167 39.463 -0.296 RESID 20 (D): H 7.844 7.844 7.375 0.469 RESID 21 (K): N 124.410 124.410 124.191 0.219 RESID 21 (K): HA 3.990 3.990 3.996 -0.006 RESID 21 (K): CA 58.379 58.379 58.367 0.012 RESID 21 (K): CB 32.623 32.623 32.226 0.397 RESID 21 (K): H 7.728 7.728 7.887 -0.159 RESID 22 (D): N 114.060 114.060 117.489 -3.429 RESID 22 (D): HA 4.625 4.625 4.476 0.149 RESID 22 (D): CA 52.921 52.921 55.583 -2.662 RESID 22 (D): CB 39.728 39.728 40.934 -1.206 RESID 22 (D): H 8.095 8.095 8.739 -0.644 RESID 23 (G): N 109.390 109.390 107.684 1.706 RESID 23 (G): CA 47.250 47.250 46.032 1.218 RESID 23 (G): H 7.717 7.717 7.826 -0.109 RESID 24 (D): N 120.860 120.860 120.276 0.584 RESID 24 (D): HA 4.564 4.564 4.628 -0.064 RESID 24 (D): CA 53.918 53.918 52.861 1.057 RESID 24 (D): CB 40.569 40.569 40.210 0.359 RESID 24 (D): H 8.472 8.472 8.076 0.396 RESID 25 (G): N 113.090 113.090 109.301 3.789 RESID 25 (G): CA 45.542 45.542 45.614 -0.072 RESID 25 (G): H 10.619 10.619 8.331 2.288 RESID 26 (T): N 112.600 112.600 110.845 1.755 RESID 26 (T): HA 5.391 5.391 5.190 0.201 RESID 26 (T): CA 59.883 59.883 59.934 -0.052 RESID 26 (T): CB 72.786 72.786 72.276 0.510 RESID 26 (T): H 8.211 8.211 8.645 -0.434 RESID 27 (I): N 126.830 126.830 123.877 2.953 RESID 27 (I): HA 4.895 4.895 4.528 0.367 RESID 27 (I): CA 60.856 60.856 60.325 0.531 RESID 27 (I): CB 39.926 39.926 39.938 -0.012 RESID 27 (I): H 9.876 9.876 8.395 1.481 RESID 28 (T): N 116.500 116.500 117.631 -1.131 RESID 28 (T): HA 4.811 4.811 4.935 -0.124 RESID 28 (T): CA 59.216 59.216 59.621 -0.405 RESID 28 (T): CB 72.541 72.541 71.493 1.048 RESID 28 (T): H 8.439 8.439 9.394 -0.955 RESID 29 (T): N 112.850 112.850 115.297 -2.447 RESID 29 (T): HA 3.807 3.807 3.907 -0.100 RESID 29 (T): CA 66.516 66.516 66.683 -0.167 RESID 29 (T): CB 68.018 68.018 68.444 -0.426 RESID 29 (T): H 9.238 9.238 9.015 0.223 RESID 30 (K): N 121.130 121.130 122.356 -1.226 RESID 30 (K): HA 4.170 4.170 4.050 0.120 RESID 30 (K): CA 59.377 59.377 59.567 -0.190 RESID 30 (K): CB 32.823 32.823 31.922 0.901 RESID 30 (K): H 7.688 7.688 8.196 -0.508 RESID 31 (E): N 121.920 121.920 119.938 1.982 RESID 31 (E): HA 4.062 4.062 4.013 0.049 RESID 31 (E): CA 59.579 59.579 59.525 0.054 RESID 31 (E): CB 29.837 29.837 29.620 0.217 RESID 31 (E): H 7.783 7.783 7.540 0.243 RESID 32 (L): N 120.570 120.570 120.888 -0.318 RESID 32 (L): HA 4.145 4.145 4.077 0.068 RESID 32 (L): CA 58.321 58.321 58.144 0.177 RESID 32 (L): CB 42.697 42.697 42.075 0.622 RESID 32 (L): H 8.705 8.705 8.108 0.597 RESID 33 (G): N 105.720 105.720 106.043 -0.323 RESID 33 (G): H 8.753 8.753 8.408 0.345 RESID 34 (T): N 118.370 118.370 119.278 -0.908 RESID 34 (T): HA 3.961 3.961 3.915 0.046 RESID 34 (T): CA 67.097 67.097 67.395 -0.298 RESID 34 (T): CB 68.869 68.869 68.827 0.042 RESID 34 (T): H 8.071 8.071 7.961 0.110 RESID 35 (V): N 122.170 122.170 121.959 0.211 RESID 35 (V): HA 3.609 3.609 3.813 -0.204 RESID 35 (V): CA 66.538 66.538 65.243 1.295 RESID 35 (V): CB 31.589 31.589 32.089 -0.500 RESID 35 (V): H 7.738 7.738 7.608 0.130 RESID 36 (M): N 118.620 118.620 119.256 -0.636 RESID 36 (M): HA 4.043 4.043 4.072 -0.029 RESID 36 (M): CA 59.594 59.594 58.987 0.607 RESID 36 (M): CB 31.850 31.850 32.482 -0.632 RESID 36 (M): H 8.559 8.559 8.634 -0.075 RESID 37 (R): N 118.920 118.920 119.269 -0.349 RESID 37 (R): HA 4.798 4.798 4.209 0.589 RESID 37 (R): CA 59.518 59.518 59.526 -0.008 RESID 37 (R): CB 30.189 30.189 30.047 0.142 RESID 37 (R): H 8.638 8.638 8.571 0.067 RESID 38 (S): N 119.000 119.000 114.409 4.591 RESID 38 (S): HA 4.420 4.420 4.188 0.232 RESID 38 (S): CA 61.682 61.682 60.964 0.718 RESID 38 (S): CB 62.890 62.890 62.809 0.081 RESID 38 (S): H 7.994 7.994 7.651 0.343 RESID 39 (L): N 120.790 120.790 120.758 0.032 RESID 39 (L): HA 4.498 4.498 4.180 0.318 RESID 39 (L): CA 54.405 54.405 54.966 -0.561 RESID 39 (L): CB 41.979 41.979 41.592 0.387 RESID 39 (L): H 7.426 7.426 7.412 0.014 RESID 40 (G): N 106.830 106.830 107.501 -0.671 RESID 40 (G): CA 45.713 45.713 45.600 0.113 RESID 40 (G): H 7.896 7.896 7.725 0.171 RESID 41 (Q): N 118.330 118.330 119.117 -0.787 RESID 41 (Q): HA 4.503 4.503 4.510 -0.007 RESID 41 (Q): CA 54.585 54.585 54.596 -0.012 RESID 41 (Q): CB 30.591 30.591 31.655 -1.064 RESID 41 (Q): H 7.865 7.865 7.606 0.259 RESID 42 (N): N 116.490 116.490 118.546 -2.056 RESID 42 (N): HA 5.214 5.214 4.995 0.219 RESID 42 (N): CA 51.351 51.351 50.855 0.496 RESID 42 (N): CB 39.402 39.402 37.663 1.739 RESID 42 (N): H 8.771 8.771 8.545 0.226 RESID 43 (P): HA 4.779 4.779 4.739 0.040 RESID 43 (P): CA 62.475 62.475 62.605 -0.130 RESID 43 (P): CB 32.084 32.084 32.773 -0.688 RESID 44 (T): N 113.050 113.050 112.272 0.778 RESID 44 (T): HA 4.487 4.487 4.652 -0.165 RESID 44 (T): CA 60.565 60.565 59.956 0.609 RESID 44 (T): CB 71.260 71.260 71.749 -0.489 RESID 44 (T): H 8.808 8.808 8.141 0.667 RESID 45 (E): N 120.700 120.700 120.820 -0.120 RESID 45 (E): HA 4.001 4.001 3.926 0.075 RESID 45 (E): CA 60.082 60.082 60.193 -0.111 RESID 45 (E): CB 29.129 29.129 29.224 -0.095 RESID 45 (E): H 8.842 8.842 8.935 -0.093 RESID 46 (A): N 120.880 120.880 121.599 -0.719 RESID 46 (A): HA 4.125 4.125 4.151 -0.026 RESID 46 (A): CA 55.125 55.125 54.900 0.225 RESID 46 (A): CB 18.342 18.342 18.015 0.327 RESID 46 (A): H 8.305 8.305 8.306 -0.001 RESID 47 (E): N 118.780 118.780 119.616 -0.836 RESID 47 (E): HA 4.040 4.040 4.070 -0.030 RESID 47 (E): CA 59.144 59.144 59.166 -0.021 RESID 47 (E): CB 29.886 29.886 29.665 0.221 RESID 47 (E): H 7.736 7.736 7.524 0.212 RESID 48 (L): N 120.120 120.120 119.684 0.436 RESID 48 (L): HA 4.079 4.079 4.069 0.010 RESID 48 (L): CA 57.955 57.955 57.647 0.308 RESID 48 (L): CB 42.516 42.516 41.869 0.647 RESID 48 (L): H 8.169 8.169 8.129 0.040 RESID 49 (Q): N 118.390 118.390 119.512 -1.122 RESID 49 (Q): HA 3.849 3.849 3.932 -0.083 RESID 49 (Q): CA 58.676 58.676 59.167 -0.491 RESID 49 (Q): CB 28.341 28.341 28.172 0.168 RESID 49 (Q): H 8.235 8.235 8.464 -0.229 RESID 50 (D): N 120.090 120.090 120.209 -0.119 RESID 50 (D): HA 4.439 4.439 4.379 0.060 RESID 50 (D): CA 57.643 57.643 57.212 0.431 RESID 50 (D): CB 40.366 40.366 40.813 -0.447 RESID 50 (D): H 8.164 8.164 7.945 0.219 RESID 51 (M): N 119.330 119.330 117.994 1.336 RESID 51 (M): HA 4.021 4.021 4.113 -0.092 RESID 51 (M): CA 59.332 59.332 59.564 -0.232 RESID 51 (M): CB 33.713 33.713 33.079 0.634 RESID 51 (M): H 7.909 7.909 7.619 0.290 RESID 52 (I): N 118.080 118.080 116.457 1.623 RESID 52 (I): HA 3.581 3.581 3.771 -0.190 RESID 52 (I): CA 64.476 64.476 63.864 0.612 RESID 52 (I): CB 37.177 37.177 37.576 -0.399 RESID 52 (I): H 7.767 7.767 7.962 -0.195 RESID 53 (N): N 117.980 117.980 119.401 -1.421 RESID 53 (N): HA 4.417 4.417 4.452 -0.035 RESID 53 (N): CA 55.988 55.988 56.173 -0.185 RESID 53 (N): CB 38.211 38.211 38.107 0.104 RESID 53 (N): H 8.669 8.669 8.674 -0.005 RESID 54 (E): N 116.350 116.350 118.299 -1.949 RESID 54 (E): HA 4.066 4.066 4.094 -0.028 RESID 54 (E): CA 58.930 58.930 58.820 0.110 RESID 54 (E): CB 30.404 30.404 29.973 0.431 RESID 54 (E): H 7.566 7.566 7.918 -0.352 RESID 55 (V): N 110.520 110.520 115.616 -5.096 RESID 55 (V): HA 4.366 4.366 4.258 0.108 RESID 55 (V): CA 61.089 61.089 60.531 0.558 RESID 55 (V): CB 33.088 33.088 32.360 0.728 RESID 55 (V): H 7.242 7.242 7.436 -0.194 RESID 56 (D): N 121.390 121.390 121.489 -0.099 RESID 56 (D): HA 4.582 4.582 4.709 -0.127 RESID 56 (D): CA 53.916 53.916 53.253 0.663 RESID 56 (D): CB 40.588 40.588 40.447 0.141 RESID 56 (D): H 7.749 7.749 7.507 0.242 RESID 57 (A): N 131.640 131.640 128.935 2.705 RESID 57 (A): HA 4.247 4.247 4.298 -0.051 RESID 57 (A): CA 54.341 54.341 53.124 1.217 RESID 57 (A): CB 19.800 19.800 20.036 -0.236 RESID 57 (A): H 8.323 8.323 8.411 -0.088 RESID 58 (D): N 114.000 114.000 118.180 -4.180 RESID 58 (D): HA 4.682 4.682 4.668 0.014 RESID 58 (D): CA 52.705 52.705 54.499 -1.794 RESID 58 (D): CB 39.931 39.931 41.168 -1.237 RESID 58 (D): H 8.240 8.240 8.206 0.034 RESID 59 (G): N 108.660 108.660 108.731 -0.071 RESID 59 (G): CA 47.306 47.306 45.950 1.357 RESID 59 (G): H 7.635 7.635 8.475 -0.840 RESID 60 (N): N 118.730 118.730 118.939 -0.209 RESID 60 (N): HA 4.658 4.658 4.740 -0.082 RESID 60 (N): CA 52.805 52.805 51.566 1.239 RESID 60 (N): CB 37.716 37.716 38.452 -0.736 RESID 60 (N): H 8.184 8.184 7.858 0.326 RESID 61 (G): N 113.430 113.430 109.865 3.565 RESID 61 (G): CA 45.753 45.753 46.339 -0.586 RESID 61 (G): H 10.605 10.605 8.578 2.027 RESID 62 (T): N 108.750 108.750 109.858 -1.108 RESID 62 (T): HA 4.874 4.874 4.965 -0.091 RESID 62 (T): CA 59.541 59.541 59.735 -0.194 RESID 62 (T): CB 72.168 72.168 72.312 -0.144 RESID 62 (T): H 7.699 7.699 8.197 -0.498 RESID 63 (I): N 123.510 123.510 123.059 0.451 RESID 63 (I): HA 5.160 5.160 4.736 0.424 RESID 63 (I): CA 59.959 59.959 60.382 -0.423 RESID 63 (I): CB 39.836 39.836 39.820 0.016 RESID 63 (I): H 8.823 8.823 8.104 0.719 RESID 64 (D): N 128.370 128.370 127.774 0.596 RESID 64 (D): HA 5.463 5.463 5.175 0.288 RESID 64 (D): CA 52.257 52.257 52.948 -0.691 RESID 64 (D): CB 42.416 42.416 42.340 0.076 RESID 64 (D): H 8.946 8.946 8.462 0.484 RESID 65 (F): N 118.870 118.870 123.762 -4.892 RESID 65 (F): HA 4.028 4.028 3.855 0.173 RESID 65 (F): CA 63.404 63.404 62.825 0.579 RESID 65 (F): CB 36.123 36.123 36.879 -0.756 RESID 65 (F): H 9.000 9.000 8.659 0.341 RESID 66 (P): HA 3.918 3.918 3.689 0.229 RESID 66 (P): CA 66.799 66.799 65.919 0.880 RESID 66 (P): CB 30.789 30.789 30.779 0.010 RESID 67 (E): N 117.930 117.930 119.066 -1.136 RESID 67 (E): HA 4.088 4.088 3.968 0.120 RESID 67 (E): CA 58.965 58.965 59.262 -0.297 RESID 67 (E): CB 29.677 29.677 29.207 0.470 RESID 67 (E): H 8.185 8.185 7.643 0.542 RESID 68 (F): N 123.830 123.830 121.169 2.661 RESID 68 (F): HA 3.957 3.957 4.141 -0.184 RESID 68 (F): CA 61.439 61.439 60.797 0.642 RESID 68 (F): CB 40.429 40.429 39.220 1.209 RESID 68 (F): H 8.794 8.794 8.290 0.504 RESID 69 (L): N 119.410 119.410 119.574 -0.164 RESID 69 (L): HA 3.394 3.394 3.373 0.021 RESID 69 (L): CA 58.042 58.042 57.730 0.312 RESID 69 (L): CB 41.246 41.246 41.132 0.114 RESID 69 (L): H 8.662 8.662 8.169 0.493 RESID 70 (T): N 115.700 115.700 115.327 0.373 RESID 70 (T): HA 3.783 3.783 3.745 0.038 RESID 70 (T): CA 66.623 66.623 66.702 -0.079 RESID 70 (T): CB 68.592 68.592 68.323 0.269 RESID 70 (T): H 7.744 7.744 7.719 0.025 RESID 71 (M): N 121.350 121.350 121.623 -0.273 RESID 71 (M): HA 3.889 3.889 3.840 0.049 RESID 71 (M): CA 58.859 58.859 59.453 -0.594 RESID 71 (M): CB 32.676 32.676 32.362 0.314 RESID 71 (M): H 7.622 7.622 7.303 0.319 RESID 72 (M): N 117.390 117.390 116.075 1.315 RESID 72 (M): HA 3.973 3.973 3.885 0.088 RESID 72 (M): CA 56.030 56.030 57.189 -1.159 RESID 72 (M): CB 30.934 30.934 30.960 -0.027 RESID 72 (M): H 8.066 8.066 7.294 0.772 RESID 73 (A): N 121.670 121.670 121.356 0.314 RESID 73 (A): HA 4.103 4.103 4.067 0.036 RESID 73 (A): CA 54.517 54.517 54.313 0.204 RESID 73 (A): CB 18.381 18.381 18.217 0.164 RESID 73 (A): H 8.276 8.276 7.593 0.683 RESID 74 (R): N 117.220 117.220 118.728 -1.508 RESID 74 (R): HA 4.113 4.113 3.917 0.196 RESID 74 (R): CA 58.327 58.327 59.264 -0.937 RESID 74 (R): CB 30.378 30.378 29.911 0.467 RESID 74 (R): H 7.539 7.539 8.018 -0.479 RESID 75 (K): N 119.120 119.120 119.490 -0.370 RESID 75 (K): HA 4.261 4.261 4.037 0.224 RESID 75 (K): CA 56.990 56.990 59.114 -2.124 RESID 75 (K): CB 32.412 32.412 31.956 0.456 RESID 75 (K): H 7.833 7.833 7.399 0.434 RESID 76 (M): N 118.860 118.860 117.699 1.161 RESID 76 (M): HA 4.370 4.370 4.200 0.170 RESID 76 (M): CA 56.700 56.700 57.844 -1.144 RESID 76 (M): CB 32.981 32.981 32.666 0.315 RESID 76 (M): H 8.000 8.000 7.699 0.301 RESID 77 (K): N 120.200 120.200 117.256 2.944 RESID 77 (K): HA 4.352 4.352 4.210 0.142 RESID 77 (K): CA 56.709 56.709 56.436 0.273 RESID 77 (K): CB 33.138 33.138 32.873 0.265 RESID 77 (K): H 7.866 7.866 7.565 0.301 RESID 78 (D): N 121.430 121.430 117.915 3.515 RESID 78 (D): HA 4.691 4.691 4.426 0.265 RESID 78 (D): CA 54.771 54.771 55.125 -0.354 RESID 78 (D): CB 41.222 41.222 39.801 1.421 RESID 78 (D): H 8.250 8.250 8.498 -0.248 RESID 79 (T): N 114.390 114.390 114.143 0.247 RESID 79 (T): HA 4.337 4.337 4.319 0.018 RESID 79 (T): CA 62.349 62.349 62.845 -0.496 RESID 79 (T): CB 69.875 69.875 68.940 0.935 RESID 79 (T): H 8.093 8.093 8.228 -0.135 RESID 80 (D): N 123.460 123.460 120.790 2.670 RESID 80 (D): HA 4.721 4.721 4.787 -0.066 RESID 80 (D): CA 54.655 54.655 56.083 -1.428 RESID 80 (D): CB 41.416 41.416 40.597 0.819 RESID 80 (D): H 8.455 8.455 8.654 -0.199 RESID 81 (S): N 117.440 117.440 115.016 2.424 RESID 81 (S): HA 4.455 4.455 4.122 0.333 RESID 81 (S): CA 59.571 59.571 61.724 -2.153 RESID 81 (S): CB 63.825 63.825 63.051 0.774 RESID 81 (S): H 8.505 8.505 8.515 -0.010 RESID 82 (E): N 122.380 122.380 122.141 0.239 RESID 82 (E): HA 4.185 4.185 3.892 0.293 RESID 82 (E): CA 58.800 58.800 59.573 -0.773 RESID 82 (E): CB 29.660 29.660 29.437 0.223 RESID 82 (E): H 8.508 8.508 8.038 0.470 RESID 83 (E): N 119.670 119.670 118.521 1.149 RESID 83 (E): HA 4.085 4.085 4.051 0.034 RESID 83 (E): CA 59.576 59.576 59.076 0.500 RESID 83 (E): CB 29.410 29.410 29.574 -0.164 RESID 83 (E): H 8.297 8.297 7.859 0.438 RESID 84 (E): N 118.700 118.700 119.347 -0.647 RESID 84 (E): HA 4.135 4.135 4.166 -0.031 RESID 84 (E): CA 59.523 59.523 58.624 0.899 RESID 84 (E): CB 29.607 29.607 29.535 0.072 RESID 84 (E): H 8.218 8.218 7.452 0.766 RESID 85 (I): N 121.500 121.500 119.783 1.717 RESID 85 (I): HA 3.981 3.981 3.810 0.171 RESID 85 (I): CA 64.941 64.941 65.348 -0.407 RESID 85 (I): CB 37.484 37.484 37.674 -0.190 RESID 85 (I): H 7.980 7.980 8.321 -0.341 RESID 86 (R): N 121.710 121.710 118.450 3.260 RESID 86 (R): HA 4.186 4.186 4.332 -0.145 RESID 86 (R): CA 60.202 60.202 59.404 0.798 RESID 86 (R): CB 30.026 30.026 29.956 0.070 RESID 86 (R): H 8.471 8.471 7.723 0.748 RESID 87 (E): N 118.710 118.710 120.334 -1.624 RESID 87 (E): HA 4.179 4.179 4.225 -0.046 RESID 87 (E): CA 58.995 58.995 58.949 0.046 RESID 87 (E): CB 29.201 29.201 29.170 0.031 RESID 87 (E): H 8.211 8.211 7.816 0.395 RESID 88 (A): N 121.910 121.910 122.191 -0.281 RESID 88 (A): HA 4.180 4.180 4.204 -0.024 RESID 88 (A): CA 55.275 55.275 55.052 0.223 RESID 88 (A): CB 17.936 17.936 18.215 -0.279 RESID 88 (A): H 8.037 8.037 7.855 0.182 RESID 89 (F): N 118.790 118.790 118.975 -0.185 RESID 89 (F): HA 3.188 3.188 3.812 -0.624 RESID 89 (F): CA 62.283 62.283 61.322 0.961 RESID 89 (F): CB 39.238 39.238 39.005 0.233 RESID 89 (F): H 8.623 8.623 7.893 0.730 RESID 90 (R): N 115.890 115.890 117.597 -1.707 RESID 90 (R): HA 3.906 3.906 4.185 -0.279 RESID 90 (R): CA 58.950 58.950 59.294 -0.344 RESID 90 (R): CB 30.414 30.414 30.098 0.316 RESID 90 (R): H 7.775 7.775 8.024 -0.249 RESID 91 (V): N 118.320 118.320 118.088 0.232 RESID 91 (V): HA 3.515 3.515 3.765 -0.250 RESID 91 (V): CA 65.726 65.726 64.464 1.262 RESID 91 (V): CB 31.579 31.579 31.601 -0.022 RESID 91 (V): H 7.538 7.538 7.341 0.197 RESID 92 (F): N 115.750 115.750 116.883 -1.133 RESID 92 (F): HA 4.247 4.247 4.139 0.108 RESID 92 (F): CA 60.241 60.241 60.800 -0.559 RESID 92 (F): CB 40.951 40.951 39.200 1.751 RESID 92 (F): H 7.381 7.381 7.782 -0.401 RESID 93 (D): N 116.590 116.590 118.285 -1.695 RESID 93 (D): HA 4.590 4.590 4.744 -0.154 RESID 93 (D): CA 52.466 52.466 52.942 -0.476 RESID 93 (D): CB 38.478 38.478 39.633 -1.155 RESID 93 (D): H 7.900 7.900 7.904 -0.004 RESID 94 (K): N 126.160 126.160 125.425 0.735 RESID 94 (K): HA 3.945 3.945 3.984 -0.039 RESID 94 (K): CA 59.072 59.072 58.502 0.570 RESID 94 (K): CB 32.589 32.589 32.729 -0.140 RESID 94 (K): H 7.790 7.790 7.899 -0.109 RESID 95 (D): N 114.060 114.060 116.214 -2.154 RESID 95 (D): HA 4.579 4.579 4.497 0.082 RESID 95 (D): CA 53.120 53.120 54.871 -1.751 RESID 95 (D): CB 40.043 40.043 40.701 -0.658 RESID 95 (D): H 8.237 8.237 8.935 -0.698 RESID 96 (G): N 109.410 109.410 108.069 1.341 RESID 96 (G): CA 47.263 47.263 45.869 1.394 RESID 96 (G): H 7.839 7.839 8.521 -0.682 RESID 97 (N): N 119.630 119.630 120.345 -0.715 RESID 97 (N): HA 4.659 4.659 4.663 -0.004 RESID 97 (N): CA 52.681 52.681 52.922 -0.241 RESID 97 (N): CB 38.311 38.311 38.806 -0.495 RESID 97 (N): H 8.377 8.377 8.356 0.021 RESID 98 (G): N 112.970 112.970 107.521 5.449 RESID 98 (G): CA 45.183 45.183 45.431 -0.248 RESID 98 (G): H 10.687 10.687 8.620 2.067 RESID 99 (Y): N 116.080 116.080 117.959 -1.879 RESID 99 (Y): HA 5.065 5.065 5.211 -0.146 RESID 99 (Y): CA 56.198 56.198 56.685 -0.487 RESID 99 (Y): CB 43.110 43.110 41.867 1.242 RESID 99 (Y): H 7.671 7.671 8.328 -0.657 RESID 100 (I): N 127.320 127.320 123.900 3.420 RESID 100 (I): HA 4.780 4.780 4.605 0.175 RESID 100 (I): CA 60.731 60.731 60.408 0.323 RESID 100 (I): CB 39.050 39.050 39.253 -0.203 RESID 100 (I): H 10.163 10.163 8.949 1.214 RESID 101 (S): N 123.810 123.810 122.751 1.059 RESID 101 (S): HA 4.898 4.898 4.879 0.019 RESID 101 (S): CA 55.840 55.840 56.049 -0.209 RESID 101 (S): CB 66.799 66.799 66.174 0.625 RESID 101 (S): H 8.970 8.970 8.119 0.851 RESID 102 (A): N 123.130 123.130 123.613 -0.483 RESID 102 (A): HA 3.927 3.927 3.978 -0.051 RESID 102 (A): CA 56.023 56.023 55.302 0.721 RESID 102 (A): CB 18.139 18.139 18.399 -0.260 RESID 102 (A): H 9.269 9.269 8.942 0.327 RESID 103 (A): N 118.460 118.460 120.598 -2.138 RESID 103 (A): HA 4.058 4.058 4.101 -0.043 RESID 103 (A): CA 55.250 55.250 54.803 0.447 RESID 103 (A): CB 18.492 18.492 18.126 0.366 RESID 103 (A): H 8.294 8.294 8.445 -0.151 RESID 104 (E): N 120.070 120.070 119.104 0.966 RESID 104 (E): HA 4.073 4.073 4.023 0.050 RESID 104 (E): CA 59.567 59.567 59.139 0.428 RESID 104 (E): CB 29.262 29.262 29.506 -0.244 RESID 104 (E): H 7.939 7.939 7.605 0.334 RESID 105 (L): N 120.990 120.990 120.051 0.939 RESID 105 (L): HA 4.133 4.133 4.080 0.053 RESID 105 (L): CA 58.618 58.618 58.463 0.155 RESID 105 (L): CB 42.210 42.210 41.984 0.226 RESID 105 (L): H 8.534 8.534 7.582 0.952 RESID 106 (R): N 117.580 117.580 118.281 -0.701 RESID 106 (R): HA 3.832 3.832 4.002 -0.170 RESID 106 (R): CA 60.041 60.041 59.615 0.426 RESID 106 (R): CB 30.648 30.648 30.029 0.619 RESID 106 (R): H 8.667 8.667 7.786 0.881 RESID 107 (H): N 118.880 118.880 119.632 -0.752 RESID 107 (H): HA 4.338 4.338 4.295 0.043 RESID 107 (H): CA 59.771 59.771 58.853 0.918 RESID 107 (H): CB 30.491 30.491 29.640 0.851 RESID 107 (H): H 8.071 8.071 7.833 0.238 RESID 108 (V): N 119.170 119.170 118.860 0.310 RESID 108 (V): HA 3.556 3.556 3.450 0.106 RESID 108 (V): CA 66.580 66.580 66.475 0.104 RESID 108 (V): CB 31.920 31.920 31.259 0.662 RESID 108 (V): H 8.107 8.107 7.677 0.430 RESID 109 (M): N 116.290 116.290 117.834 -1.544 RESID 109 (M): HA 4.326 4.326 4.089 0.237 RESID 109 (M): CA 57.824 57.824 59.499 -1.675 RESID 109 (M): CB 31.052 31.052 32.405 -1.353 RESID 109 (M): H 8.280 8.280 7.977 0.303 RESID 110 (T): N 115.190 115.190 116.129 -0.939 RESID 110 (T): HA 4.166 4.166 4.306 -0.140 RESID 110 (T): CA 66.182 66.182 65.461 0.721 RESID 110 (T): CB 68.951 68.951 68.276 0.675 RESID 110 (T): H 8.244 8.244 7.961 0.283 RESID 111 (N): N 122.310 122.310 119.750 2.560 RESID 111 (N): HA 4.502 4.502 4.541 -0.039 RESID 111 (N): CA 55.931 55.931 55.401 0.530 RESID 111 (N): CB 38.585 38.585 38.011 0.574 RESID 111 (N): H 7.904 7.904 7.826 0.078 RESID 112 (L): N 118.850 118.850 118.413 0.437 RESID 112 (L): HA 4.354 4.354 4.487 -0.133 RESID 112 (L): CA 55.274 55.274 54.641 0.633 RESID 112 (L): CB 42.218 42.218 41.711 0.507 RESID 112 (L): H 7.873 7.873 7.350 0.523 RESID 113 (G): N 106.700 106.700 107.690 -0.990 RESID 113 (G): CA 45.596 45.596 45.245 0.351 RESID 113 (G): H 7.844 7.844 7.759 0.085 RESID 114 (E): N 120.140 120.140 121.006 -0.866 RESID 114 (E): HA 4.459 4.459 4.557 -0.098 RESID 114 (E): CA 55.046 55.046 55.473 -0.427 RESID 114 (E): CB 30.469 30.469 32.146 -1.677 RESID 114 (E): H 7.946 7.946 7.716 0.230 RESID 115 (K): N 124.130 124.130 123.542 0.588 RESID 115 (K): HA 4.394 4.394 4.579 -0.185 RESID 115 (K): CA 55.794 55.794 56.270 -0.476 RESID 115 (K): CB 32.191 32.191 33.739 -1.548 RESID 115 (K): H 8.646 8.646 8.511 0.135 RESID 116 (L): N 124.840 124.840 126.144 -1.304 RESID 116 (L): HA 4.793 4.793 4.912 -0.119 RESID 116 (L): CA 54.127 54.127 53.470 0.657 RESID 116 (L): CB 44.934 44.934 43.569 1.365 RESID 116 (L): H 8.097 8.097 8.337 -0.240 RESID 117 (T): N 114.690 114.690 110.943 3.747 RESID 117 (T): HA 4.492 4.492 4.535 -0.043 RESID 117 (T): CA 60.751 60.751 60.421 0.330 RESID 117 (T): CB 71.303 71.303 71.852 -0.549 RESID 117 (T): H 9.252 9.252 7.890 1.362 RESID 118 (D): N 121.130 121.130 122.497 -1.367 RESID 118 (D): HA 4.232 4.232 4.380 -0.148 RESID 118 (D): CA 58.080 58.080 57.417 0.663 RESID 118 (D): CB 39.870 39.870 40.508 -0.638 RESID 118 (D): H 8.936 8.936 8.851 0.085 RESID 119 (E): N 119.110 119.110 119.201 -0.091 RESID 119 (E): HA 4.117 4.117 4.081 0.036 RESID 119 (E): CA 60.043 60.043 59.501 0.542 RESID 119 (E): CB 29.135 29.135 29.144 -0.009 RESID 119 (E): H 8.715 8.715 8.777 -0.062 RESID 120 (E): N 120.680 120.680 119.270 1.410 RESID 120 (E): HA 4.062 4.062 4.149 -0.087 RESID 120 (E): CA 59.138 59.138 58.990 0.148 RESID 120 (E): CB 30.420 30.420 29.559 0.861 RESID 120 (E): H 7.809 7.809 7.534 0.275 RESID 121 (V): N 120.660 120.660 119.568 1.092 RESID 121 (V): HA 3.637 3.637 3.806 -0.169 RESID 121 (V): CA 67.003 67.003 66.464 0.539 RESID 121 (V): CB 31.463 31.463 31.427 0.036 RESID 121 (V): H 8.079 8.079 8.022 0.057 RESID 122 (D): N 119.590 119.590 120.456 -0.866 RESID 122 (D): HA 4.349 4.349 4.332 0.017 RESID 122 (D): CA 57.718 57.718 57.707 0.011 RESID 122 (D): CB 40.593 40.593 40.781 -0.188 RESID 122 (D): H 8.124 8.124 8.596 -0.472 RESID 123 (E): N 119.760 119.760 119.425 0.335 RESID 123 (E): HA 4.051 4.051 4.005 0.046 RESID 123 (E): CA 59.144 59.144 59.139 0.005 RESID 123 (E): CB 29.161 29.161 29.600 -0.439 RESID 123 (E): H 8.034 8.034 8.132 -0.098 RESID 124 (M): N 119.580 119.580 118.876 0.704 RESID 124 (M): HA 4.024 4.024 4.116 -0.092 RESID 124 (M): CA 59.353 59.353 59.555 -0.202 RESID 124 (M): CB 33.497 33.497 32.789 0.708 RESID 124 (M): H 7.871 7.871 7.403 0.468 RESID 125 (I): N 118.210 118.210 119.278 -1.068 RESID 125 (I): HA 3.524 3.524 3.624 -0.100 RESID 125 (I): CA 63.855 63.855 65.156 -1.302 RESID 125 (I): CB 36.457 36.457 37.142 -0.685 RESID 125 (I): H 7.953 7.953 7.696 0.257 RESID 126 (R): N 118.420 118.420 119.814 -1.394 RESID 126 (R): HA 4.038 4.038 3.937 0.101 RESID 126 (R): CA 59.809 59.809 59.423 0.386 RESID 126 (R): CB 30.311 30.311 30.336 -0.025 RESID 126 (R): H 8.228 8.228 7.662 0.566 RESID 127 (E): N 115.830 115.830 117.257 -1.427 RESID 127 (E): HA 4.026 4.026 4.170 -0.144 RESID 127 (E): CA 58.489 58.489 58.561 -0.072 RESID 127 (E): CB 29.435 29.435 29.970 -0.534 RESID 127 (E): H 7.950 7.950 7.818 0.132 RESID 128 (A): N 119.010 119.010 119.199 -0.189 RESID 128 (A): HA 4.444 4.444 4.295 0.149 RESID 128 (A): CA 52.125 52.125 52.461 -0.336 RESID 128 (A): CB 21.322 21.322 19.603 1.719 RESID 128 (A): H 7.386 7.386 7.712 -0.326 RESID 129 (D): N 117.790 117.790 119.009 -1.219 RESID 129 (D): HA 4.516 4.516 4.836 -0.320 RESID 129 (D): CA 54.190 54.190 54.005 0.185 RESID 129 (D): CB 40.587 40.587 39.783 0.804 RESID 129 (D): H 7.913 7.913 7.719 0.194 RESID 130 (I): N 127.770 127.770 126.065 1.705 RESID 130 (I): HA 3.938 3.938 4.049 -0.111 RESID 130 (I): CA 63.431 63.431 62.975 0.456 RESID 130 (I): CB 38.748 38.748 38.276 0.472 RESID 130 (I): H 8.332 8.332 8.458 -0.126 RESID 131 (D): N 116.680 116.680 119.774 -3.094 RESID 131 (D): HA 4.493 4.493 4.584 -0.091 RESID 131 (D): CA 53.734 53.734 54.437 -0.703 RESID 131 (D): CB 40.062 40.062 40.955 -0.893 RESID 131 (D): H 8.371 8.371 8.939 -0.568 RESID 132 (G): N 108.680 108.680 108.791 -0.111 RESID 132 (G): CA 47.587 47.587 45.334 2.252 RESID 132 (G): H 7.636 7.636 8.133 -0.497 RESID 133 (D): N 120.930 120.930 120.763 0.167 RESID 133 (D): HA 4.530 4.530 4.556 -0.026 RESID 133 (D): CA 53.845 53.845 53.338 0.507 RESID 133 (D): CB 40.322 40.322 40.609 -0.287 RESID 133 (D): H 8.378 8.378 8.777 -0.399 RESID 134 (G): N 112.990 112.990 108.402 4.588 RESID 134 (G): CA 45.855 45.855 45.524 0.331 RESID 134 (G): H 10.401 10.401 7.888 2.513 RESID 135 (Q): N 115.490 115.490 117.457 -1.967 RESID 135 (Q): HA 4.887 4.887 4.664 0.223 RESID 135 (Q): CA 53.289 53.289 54.055 -0.766 RESID 135 (Q): CB 32.515 32.515 33.568 -1.052 RESID 135 (Q): H 8.007 8.007 8.677 -0.670 RESID 136 (V): N 125.480 125.480 121.558 3.922 RESID 136 (V): HA 5.213 5.213 4.666 0.547 RESID 136 (V): CA 61.784 61.784 61.951 -0.167 RESID 136 (V): CB 33.839 33.839 32.530 1.309 RESID 136 (V): H 9.167 9.167 8.145 1.022 RESID 137 (N): N 129.140 129.140 124.888 4.252 RESID 137 (N): HA 5.288 5.288 5.274 0.014 RESID 137 (N): CA 51.176 51.176 50.975 0.201 RESID 137 (N): CB 38.446 38.446 40.343 -1.897 RESID 137 (N): H 9.576 9.576 7.983 1.593 RESID 138 (Y): N 118.600 118.600 120.860 -2.260 RESID 138 (Y): HA 3.456 3.456 4.209 -0.753 RESID 138 (Y): CA 62.842 62.842 63.676 -0.834 RESID 138 (Y): CB 37.805 37.805 38.062 -0.257 RESID 138 (Y): H 8.464 8.464 8.914 -0.450 RESID 139 (E): N 118.470 118.470 118.890 -0.420 RESID 139 (E): HA 3.686 3.686 3.985 -0.299 RESID 139 (E): CA 60.456 60.456 60.295 0.161 RESID 139 (E): CB 29.008 29.008 28.824 0.184 RESID 139 (E): H 8.152 8.152 8.904 -0.752 RESID 140 (E): N 119.970 119.970 120.117 -0.147 RESID 140 (E): HA 4.025 4.025 4.088 -0.063 RESID 140 (E): CA 58.655 58.655 59.078 -0.423 RESID 140 (E): CB 29.868 29.868 29.469 0.399 RESID 140 (E): H 8.815 8.815 8.222 0.593 RESID 141 (F): N 124.860 124.860 121.843 3.017 RESID 141 (F): HA 4.000 4.000 4.227 -0.227 RESID 141 (F): CA 61.733 61.733 60.827 0.906 RESID 141 (F): CB 40.089 40.089 39.029 1.060 RESID 141 (F): H 8.927 8.927 8.748 0.179 RESID 142 (V): N 119.400 119.400 118.793 0.607 RESID 142 (V): HA 3.152 3.152 3.210 -0.058 RESID 142 (V): CA 67.139 67.139 66.831 0.308 RESID 142 (V): CB 31.622 31.622 31.713 -0.091 RESID 142 (V): H 8.635 8.635 8.627 0.008 RESID 143 (Q): N 118.420 118.420 119.011 -0.591 RESID 143 (Q): HA 3.902 3.902 4.064 -0.162 RESID 143 (Q): CA 58.894 58.894 58.040 0.854 RESID 143 (Q): CB 28.186 28.186 28.572 -0.386 RESID 143 (Q): H 7.516 7.516 7.908 -0.392 RESID 144 (M): N 119.410 119.410 120.600 -1.190 RESID 144 (M): HA 4.113 4.113 4.114 -0.001 RESID 144 (M): CA 58.360 58.360 59.136 -0.776 RESID 144 (M): CB 33.188 33.188 32.862 0.326 RESID 144 (M): H 7.867 7.867 8.492 -0.625 RESID 145 (M): N 114.770 114.770 111.429 3.341 RESID 145 (M): HA 4.263 4.263 4.375 -0.112 RESID 145 (M): CA 55.607 55.607 56.822 -1.215 RESID 145 (M): CB 32.224 32.224 31.953 0.271 RESID 145 (M): H 7.796 7.796 7.454 0.342 RESID 146 (T): N 111.500 111.500 117.527 -6.027 RESID 146 (T): HA 4.325 4.325 4.406 -0.081 RESID 146 (T): CA 62.420 62.420 62.227 0.193 RESID 146 (T): CB 70.327 70.327 67.644 2.683 RESID 146 (T): H 7.591 7.591 7.480 0.111 RESID 147 (A): N 127.110 127.110 124.253 2.857 RESID 147 (A): HA 4.319 4.319 4.639 -0.320 RESID 147 (A): CA 52.991 52.991 51.263 1.728 RESID 147 (A): CB 19.162 19.162 20.562 -1.400 RESID 147 (A): H 7.827 7.827 7.474 0.353 N HA C CA CB H RESID 3 (Q): -1.711 0.242 ----- -1.445 0.627 0.261 RESID 4 (L): 5.615 0.050 ----- 0.733 -0.741 0.572 RESID 5 (T): 1.946 -0.160 ----- 0.275 -0.154 0.591 RESID 6 (E): -2.559 0.103 ----- 0.183 -0.353 0.014 RESID 7 (E): 0.690 0.105 ----- 1.110 0.182 0.202 RESID 8 (Q): 2.271 0.136 ----- 0.248 0.805 0.286 RESID 9 (I): -0.547 -0.098 ----- 1.243 0.207 0.842 RESID 10 (A): -0.873 0.233 ----- 0.062 -0.006 0.073 RESID 11 (E): 0.612 0.127 ----- 0.080 -0.192 -0.128 RESID 12 (F): 2.693 0.283 ----- 0.860 -0.715 0.999 RESID 13 (K): 2.078 -0.021 ----- -0.313 -0.265 0.451 RESID 14 (E): 1.547 0.047 ----- 0.059 -0.228 -0.036 RESID 15 (A): 1.199 0.029 ----- 0.706 -0.375 0.514 RESID 16 (F): -0.637 -0.691 ----- 1.479 0.656 0.007 RESID 17 (S): -1.314 0.186 ----- 0.082 0.172 0.217 RESID 18 (L): 0.941 0.034 ----- 0.024 -0.367 -0.084 RESID 19 (F): -0.215 0.100 ----- -0.901 2.600 -0.124 RESID 20 (D): -0.552 0.000 ----- -0.322 -0.296 0.469 RESID 21 (K): 0.219 -0.006 ----- 0.012 0.397 -0.159 RESID 22 (D): -3.429 0.149 ----- -2.662 -1.206 -0.644 RESID 23 (G): 1.706 ----- ----- 1.218 ----- -0.109 RESID 24 (D): 0.584 -0.064 ----- 1.057 0.359 0.396 RESID 25 (G): 3.789 ----- ----- -0.072 ----- 2.288 RESID 26 (T): 1.755 0.201 ----- -0.052 0.510 -0.434 RESID 27 (I): 2.953 0.367 ----- 0.531 -0.012 1.481 RESID 28 (T): -1.131 -0.124 ----- -0.405 1.048 -0.955 RESID 29 (T): -2.447 -0.100 ----- -0.167 -0.426 0.223 RESID 30 (K): -1.226 0.120 ----- -0.190 0.901 -0.508 RESID 31 (E): 1.982 0.049 ----- 0.054 0.217 0.243 RESID 32 (L): -0.318 0.068 ----- 0.177 0.622 0.597 RESID 33 (G): -0.323 ----- ----- ----- ----- 0.345 RESID 34 (T): -0.908 0.046 ----- -0.298 0.042 0.110 RESID 35 (V): 0.211 -0.204 ----- 1.295 -0.500 0.130 RESID 36 (M): -0.636 -0.029 ----- 0.607 -0.632 -0.075 RESID 37 (R): -0.349 0.589 ----- -0.008 0.142 0.067 RESID 38 (S): 4.591 0.232 ----- 0.718 0.081 0.343 RESID 39 (L): 0.032 0.318 ----- -0.561 0.387 0.014 RESID 40 (G): -0.671 ----- ----- 0.113 ----- 0.171 RESID 41 (Q): -0.787 -0.007 ----- -0.012 -1.064 0.259 RESID 42 (N): -2.056 0.219 ----- 0.496 1.739 0.226 RESID 43 (P): ----- 0.040 ----- -0.130 -0.688 ----- RESID 44 (T): 0.778 -0.165 ----- 0.609 -0.489 0.667 RESID 45 (E): -0.120 0.075 ----- -0.111 -0.095 -0.093 RESID 46 (A): -0.719 -0.026 ----- 0.225 0.327 -0.001 RESID 47 (E): -0.836 -0.030 ----- -0.021 0.221 0.212 RESID 48 (L): 0.436 0.010 ----- 0.308 0.647 0.040 RESID 49 (Q): -1.122 -0.083 ----- -0.491 0.168 -0.229 RESID 50 (D): -0.119 0.060 ----- 0.431 -0.447 0.219 RESID 51 (M): 1.336 -0.092 ----- -0.232 0.634 0.290 RESID 52 (I): 1.623 -0.190 ----- 0.612 -0.399 -0.195 RESID 53 (N): -1.421 -0.035 ----- -0.185 0.104 -0.005 RESID 54 (E): -1.949 -0.028 ----- 0.110 0.431 -0.352 RESID 55 (V): -5.096 0.108 ----- 0.558 0.728 -0.194 RESID 56 (D): -0.099 -0.127 ----- 0.663 0.141 0.242 RESID 57 (A): 2.705 -0.051 ----- 1.217 -0.236 -0.088 RESID 58 (D): -4.180 0.014 ----- -1.794 -1.237 0.034 RESID 59 (G): -0.071 ----- ----- 1.357 ----- -0.840 RESID 60 (N): -0.209 -0.082 ----- 1.239 -0.736 0.326 RESID 61 (G): 3.565 ----- ----- -0.586 ----- 2.027 RESID 62 (T): -1.108 -0.091 ----- -0.194 -0.144 -0.498 RESID 63 (I): 0.451 0.424 ----- -0.423 0.016 0.719 RESID 64 (D): 0.596 0.288 ----- -0.691 0.076 0.484 RESID 65 (F): -4.892 0.173 ----- 0.579 -0.756 0.341 RESID 66 (P): ----- 0.229 ----- 0.880 0.010 ----- RESID 67 (E): -1.136 0.120 ----- -0.297 0.470 0.542 RESID 68 (F): 2.661 -0.184 ----- 0.642 1.209 0.504 RESID 69 (L): -0.164 0.021 ----- 0.312 0.114 0.493 RESID 70 (T): 0.373 0.038 ----- -0.079 0.269 0.025 RESID 71 (M): -0.273 0.049 ----- -0.594 0.314 0.319 RESID 72 (M): 1.315 0.088 ----- -1.159 -0.027 0.772 RESID 73 (A): 0.314 0.036 ----- 0.204 0.164 0.683 RESID 74 (R): -1.508 0.196 ----- -0.937 0.467 -0.479 RESID 75 (K): -0.370 0.224 ----- -2.124 0.456 0.434 RESID 76 (M): 1.161 0.170 ----- -1.144 0.315 0.301 RESID 77 (K): 2.944 0.142 ----- 0.273 0.265 0.301 RESID 78 (D): 3.515 0.265 ----- -0.354 1.421 -0.248 RESID 79 (T): 0.247 0.018 ----- -0.496 0.935 -0.135 RESID 80 (D): 2.670 -0.066 ----- -1.428 0.819 -0.199 RESID 81 (S): 2.424 0.333 ----- -2.153 0.774 -0.010 RESID 82 (E): 0.239 0.293 ----- -0.773 0.223 0.470 RESID 83 (E): 1.149 0.034 ----- 0.500 -0.164 0.438 RESID 84 (E): -0.647 -0.031 ----- 0.899 0.072 0.766 RESID 85 (I): 1.717 0.171 ----- -0.407 -0.190 -0.341 RESID 86 (R): 3.260 -0.145 ----- 0.798 0.070 0.748 RESID 87 (E): -1.624 -0.046 ----- 0.046 0.031 0.395 RESID 88 (A): -0.281 -0.024 ----- 0.223 -0.279 0.182 RESID 89 (F): -0.185 -0.624 ----- 0.961 0.233 0.730 RESID 90 (R): -1.707 -0.279 ----- -0.344 0.316 -0.249 RESID 91 (V): 0.232 -0.250 ----- 1.262 -0.022 0.197 RESID 92 (F): -1.133 0.108 ----- -0.559 1.751 -0.401 RESID 93 (D): -1.695 -0.154 ----- -0.476 -1.155 -0.004 RESID 94 (K): 0.735 -0.039 ----- 0.570 -0.140 -0.109 RESID 95 (D): -2.154 0.082 ----- -1.751 -0.658 -0.698 RESID 96 (G): 1.341 ----- ----- 1.394 ----- -0.682 RESID 97 (N): -0.715 -0.004 ----- -0.241 -0.495 0.021 RESID 98 (G): 5.449 ----- ----- -0.248 ----- 2.067 RESID 99 (Y): -1.879 -0.146 ----- -0.487 1.242 -0.657 RESID 100 (I): 3.420 0.175 ----- 0.323 -0.203 1.214 RESID 101 (S): 1.059 0.019 ----- -0.209 0.625 0.851 RESID 102 (A): -0.483 -0.051 ----- 0.721 -0.260 0.327 RESID 103 (A): -2.138 -0.043 ----- 0.447 0.366 -0.151 RESID 104 (E): 0.966 0.050 ----- 0.428 -0.244 0.334 RESID 105 (L): 0.939 0.053 ----- 0.155 0.226 0.952 RESID 106 (R): -0.701 -0.170 ----- 0.426 0.619 0.881 RESID 107 (H): -0.752 0.043 ----- 0.918 0.851 0.238 RESID 108 (V): 0.310 0.106 ----- 0.104 0.662 0.430 RESID 109 (M): -1.544 0.237 ----- -1.675 -1.353 0.303 RESID 110 (T): -0.939 -0.140 ----- 0.721 0.675 0.283 RESID 111 (N): 2.560 -0.039 ----- 0.530 0.574 0.078 RESID 112 (L): 0.437 -0.133 ----- 0.633 0.507 0.523 RESID 113 (G): -0.990 ----- ----- 0.351 ----- 0.085 RESID 114 (E): -0.866 -0.098 ----- -0.427 -1.677 0.230 RESID 115 (K): 0.588 -0.185 ----- -0.476 -1.548 0.135 RESID 116 (L): -1.304 -0.119 ----- 0.657 1.365 -0.240 RESID 117 (T): 3.747 -0.043 ----- 0.330 -0.549 1.362 RESID 118 (D): -1.367 -0.148 ----- 0.663 -0.638 0.085 RESID 119 (E): -0.091 0.036 ----- 0.542 -0.009 -0.062 RESID 120 (E): 1.410 -0.087 ----- 0.148 0.861 0.275 RESID 121 (V): 1.092 -0.169 ----- 0.539 0.036 0.057 RESID 122 (D): -0.866 0.017 ----- 0.011 -0.188 -0.472 RESID 123 (E): 0.335 0.046 ----- 0.005 -0.439 -0.098 RESID 124 (M): 0.704 -0.092 ----- -0.202 0.708 0.468 RESID 125 (I): -1.068 -0.100 ----- -1.302 -0.685 0.257 RESID 126 (R): -1.394 0.101 ----- 0.386 -0.025 0.566 RESID 127 (E): -1.427 -0.144 ----- -0.072 -0.534 0.132 RESID 128 (A): -0.189 0.149 ----- -0.336 1.719 -0.326 RESID 129 (D): -1.219 -0.320 ----- 0.185 0.804 0.194 RESID 130 (I): 1.705 -0.111 ----- 0.456 0.472 -0.126 RESID 131 (D): -3.094 -0.091 ----- -0.703 -0.893 -0.568 RESID 132 (G): -0.111 ----- ----- 2.252 ----- -0.497 RESID 133 (D): 0.167 -0.026 ----- 0.507 -0.287 -0.399 RESID 134 (G): 4.588 ----- ----- 0.331 ----- 2.513 RESID 135 (Q): -1.967 0.223 ----- -0.766 -1.052 -0.670 RESID 136 (V): 3.922 0.547 ----- -0.167 1.309 1.022 RESID 137 (N): 4.252 0.014 ----- 0.201 -1.897 1.593 RESID 138 (Y): -2.260 -0.753 ----- -0.834 -0.257 -0.450 RESID 139 (E): -0.420 -0.299 ----- 0.161 0.184 -0.752 RESID 140 (E): -0.147 -0.063 ----- -0.423 0.399 0.593 RESID 141 (F): 3.017 -0.227 ----- 0.906 1.060 0.179 RESID 142 (V): 0.607 -0.058 ----- 0.308 -0.091 0.008 RESID 143 (Q): -0.591 -0.162 ----- 0.854 -0.386 -0.392 RESID 144 (M): -1.190 -0.001 ----- -0.776 0.326 -0.625 RESID 145 (M): 3.341 -0.112 ----- -1.215 0.271 0.342 RESID 146 (T): -6.027 -0.081 ----- 0.193 2.683 0.111 RESID 147 (A): 2.857 -0.320 ----- 1.728 -1.400 0.353 DATA CS_STAT_INFO N RMS: 2.004 ppm Count: 143 Average Difference: -0.206 +/- 2.000 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 157 Average Difference: -0.039 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.787 ppm Count: 145 Average Difference: -0.074 +/- 0.786 ppm DATA CS_STAT_INFO CB RMS: 0.756 ppm Count: 135 Average Difference: -0.111 +/- 0.751 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 143 Average Difference: -0.207 +/- 0.572 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.654 4.654 4.713 -0.059 RESID 2 (D): CA 54.799 54.799 54.146 0.653 RESID 2 (D): CB 41.496 41.496 41.324 0.172 RESID 3 (Q): N 119.900 119.900 118.522 1.378 RESID 3 (Q): HA 4.399 4.399 4.127 0.272 RESID 3 (Q): CA 55.646 55.646 57.183 -1.537 RESID 3 (Q): CB 29.996 29.996 29.247 0.749 RESID 3 (Q): H 8.385 8.385 7.966 0.419 RESID 4 (L): N 123.270 123.270 118.416 4.854 RESID 4 (L): HA 4.681 4.681 4.624 0.057 RESID 4 (L): CA 54.516 54.516 54.279 0.237 RESID 4 (L): CB 43.666 43.666 44.291 -0.625 RESID 4 (L): H 8.351 8.351 7.627 0.724 RESID 5 (T): N 113.150 113.150 112.385 0.765 RESID 5 (T): HA 4.479 4.479 4.675 -0.196 RESID 5 (T): CA 60.553 60.553 60.071 0.482 RESID 5 (T): CB 71.232 71.232 71.570 -0.338 RESID 5 (T): H 8.764 8.764 8.192 0.572 RESID 6 (E): N 120.490 120.490 122.628 -2.138 RESID 6 (E): HA 3.994 3.994 4.031 -0.037 RESID 6 (E): CA 60.091 60.091 59.222 0.869 RESID 6 (E): CB 29.307 29.307 28.928 0.379 RESID 6 (E): H 9.066 9.066 9.077 -0.011 RESID 7 (E): N 119.640 119.640 119.526 0.114 RESID 7 (E): HA 4.081 4.081 4.043 0.038 RESID 7 (E): CA 60.055 60.055 59.098 0.957 RESID 7 (E): CB 29.194 29.194 29.209 -0.015 RESID 7 (E): H 8.769 8.769 8.632 0.137 RESID 8 (Q): N 120.420 120.420 118.303 2.117 RESID 8 (Q): HA 3.857 3.857 4.060 -0.203 RESID 8 (Q): CA 58.691 58.691 58.295 0.396 RESID 8 (Q): CB 29.295 29.295 28.667 0.628 RESID 8 (Q): H 7.779 7.779 7.485 0.294 RESID 9 (I): N 119.530 119.530 119.942 -0.412 RESID 9 (I): HA 3.699 3.699 3.849 -0.150 RESID 9 (I): CA 66.284 66.284 65.030 1.254 RESID 9 (I): CB 37.882 37.882 37.605 0.277 RESID 9 (I): H 8.391 8.391 7.446 0.945 RESID 10 (A): N 121.270 121.270 121.882 -0.612 RESID 10 (A): HA 4.140 4.140 3.961 0.179 RESID 10 (A): CA 55.569 55.569 55.381 0.188 RESID 10 (A): CB 17.977 17.977 17.856 0.121 RESID 10 (A): H 8.040 8.040 7.667 0.373 RESID 11 (E): N 119.830 119.830 119.495 0.335 RESID 11 (E): HA 4.159 4.159 3.972 0.187 RESID 11 (E): CA 59.438 59.438 59.233 0.205 RESID 11 (E): CB 29.098 29.098 29.462 -0.364 RESID 11 (E): H 7.841 7.841 7.788 0.053 RESID 12 (F): N 120.250 120.250 117.397 2.853 RESID 12 (F): HA 5.033 5.033 4.754 0.279 RESID 12 (F): CA 59.113 59.113 58.456 0.657 RESID 12 (F): CB 37.727 37.727 38.882 -1.155 RESID 12 (F): H 8.641 8.641 7.648 0.993 RESID 13 (K): N 123.680 123.680 121.530 2.150 RESID 13 (K): HA 4.038 4.038 4.047 -0.009 RESID 13 (K): CA 60.228 60.228 60.477 -0.249 RESID 13 (K): CB 32.020 32.020 32.212 -0.193 RESID 13 (K): H 9.273 9.273 8.868 0.405 RESID 14 (E): N 120.480 120.480 118.701 1.779 RESID 14 (E): HA 4.150 4.150 4.085 0.065 RESID 14 (E): CA 59.283 59.283 59.355 -0.072 RESID 14 (E): CB 29.163 29.163 29.680 -0.517 RESID 14 (E): H 7.873 7.873 7.851 0.022 RESID 15 (A): N 122.590 122.590 121.242 1.348 RESID 15 (A): HA 4.285 4.285 4.284 0.001 RESID 15 (A): CA 55.370 55.370 54.544 0.827 RESID 15 (A): CB 18.190 18.190 18.642 -0.452 RESID 15 (A): H 8.045 8.045 7.606 0.439 RESID 16 (F): N 119.110 119.110 120.213 -1.103 RESID 16 (F): HA 3.314 3.314 4.028 -0.714 RESID 16 (F): CA 62.091 62.091 60.831 1.260 RESID 16 (F): CB 39.813 39.813 39.311 0.502 RESID 16 (F): H 8.804 8.804 8.721 0.083 RESID 17 (S): N 113.200 113.200 114.239 -1.039 RESID 17 (S): HA 4.139 4.139 4.027 0.112 RESID 17 (S): CA 61.542 61.542 61.582 -0.040 RESID 17 (S): CB 63.424 63.424 62.908 0.516 RESID 17 (S): H 8.083 8.083 7.864 0.219 RESID 18 (L): N 120.840 120.840 119.764 1.076 RESID 18 (L): HA 3.981 3.981 3.949 0.032 RESID 18 (L): CA 57.258 57.258 57.282 -0.024 RESID 18 (L): CB 41.565 41.565 41.921 -0.356 RESID 18 (L): H 7.436 7.436 7.533 -0.097 RESID 19 (F): N 114.020 114.020 113.977 0.043 RESID 19 (F): HA 4.237 4.237 4.150 0.087 RESID 19 (F): CA 59.258 59.258 59.978 -0.720 RESID 19 (F): CB 41.732 41.732 39.062 2.670 RESID 19 (F): H 7.180 7.180 7.381 -0.201 RESID 20 (D): N 117.440 117.440 118.372 -0.932 RESID 20 (D): HA 4.579 4.579 4.590 -0.011 RESID 20 (D): CA 52.295 52.295 52.529 -0.234 RESID 20 (D): CB 39.167 39.167 39.258 -0.091 RESID 20 (D): H 7.844 7.844 7.398 0.446 RESID 21 (K): N 124.410 124.410 124.224 0.186 RESID 21 (K): HA 3.990 3.990 3.966 0.024 RESID 21 (K): CA 58.379 58.379 58.669 -0.290 RESID 21 (K): CB 32.623 32.623 32.437 0.186 RESID 21 (K): H 7.728 7.728 7.859 -0.131 RESID 22 (D): N 114.060 114.060 117.686 -3.626 RESID 22 (D): HA 4.625 4.625 4.475 0.150 RESID 22 (D): CA 52.921 52.921 55.757 -2.836 RESID 22 (D): CB 39.728 39.728 40.895 -1.167 RESID 22 (D): H 8.095 8.095 8.723 -0.628 RESID 23 (G): N 109.390 109.390 107.612 1.778 RESID 23 (G): CA 47.250 47.250 46.026 1.224 RESID 23 (G): H 7.717 7.717 7.916 -0.199 RESID 24 (D): N 120.860 120.860 120.000 0.860 RESID 24 (D): HA 4.564 4.564 4.604 -0.040 RESID 24 (D): CA 53.918 53.918 52.731 1.187 RESID 24 (D): CB 40.569 40.569 40.108 0.461 RESID 24 (D): H 8.472 8.472 8.110 0.362 RESID 25 (G): N 113.090 113.090 109.234 3.856 RESID 25 (G): CA 45.542 45.542 45.823 -0.281 RESID 25 (G): H 10.619 10.619 8.274 2.345 RESID 26 (T): N 112.600 112.600 110.702 1.898 RESID 26 (T): HA 5.391 5.391 5.191 0.200 RESID 26 (T): CA 59.883 59.883 59.885 -0.001 RESID 26 (T): CB 72.786 72.786 72.309 0.477 RESID 26 (T): H 8.211 8.211 8.595 -0.384 RESID 27 (I): N 126.830 126.830 123.497 3.333 RESID 27 (I): HA 4.895 4.895 4.454 0.441 RESID 27 (I): CA 60.856 60.856 60.341 0.515 RESID 27 (I): CB 39.926 39.926 39.519 0.407 RESID 27 (I): H 9.876 9.876 8.544 1.332 RESID 28 (T): N 116.500 116.500 117.381 -0.881 RESID 28 (T): HA 4.811 4.811 4.905 -0.094 RESID 28 (T): CA 59.216 59.216 59.924 -0.708 RESID 28 (T): CB 72.541 72.541 71.696 0.845 RESID 28 (T): H 8.439 8.439 9.275 -0.836 RESID 29 (T): N 112.850 112.850 114.407 -1.557 RESID 29 (T): HA 3.807 3.807 3.891 -0.084 RESID 29 (T): CA 66.516 66.516 66.524 -0.008 RESID 29 (T): CB 68.018 68.018 68.498 -0.480 RESID 29 (T): H 9.238 9.238 9.045 0.193 RESID 30 (K): N 121.130 121.130 122.698 -1.568 RESID 30 (K): HA 4.170 4.170 4.021 0.149 RESID 30 (K): CA 59.377 59.377 59.408 -0.031 RESID 30 (K): CB 32.823 32.823 32.089 0.734 RESID 30 (K): H 7.688 7.688 8.207 -0.519 RESID 31 (E): N 121.920 121.920 119.747 2.173 RESID 31 (E): HA 4.062 4.062 4.012 0.050 RESID 31 (E): CA 59.579 59.579 59.385 0.194 RESID 31 (E): CB 29.837 29.837 29.648 0.189 RESID 31 (E): H 7.783 7.783 7.539 0.244 RESID 32 (L): N 120.570 120.570 120.914 -0.344 RESID 32 (L): HA 4.145 4.145 4.072 0.073 RESID 32 (L): CA 58.321 58.321 58.142 0.180 RESID 32 (L): CB 42.697 42.697 42.105 0.592 RESID 32 (L): H 8.705 8.705 8.043 0.662 RESID 33 (G): N 105.720 105.720 105.900 -0.180 RESID 33 (G): H 8.753 8.753 8.249 0.504 RESID 34 (T): N 118.370 118.370 119.075 -0.705 RESID 34 (T): HA 3.961 3.961 3.995 -0.034 RESID 34 (T): CA 67.097 67.097 66.581 0.516 RESID 34 (T): CB 68.869 68.869 68.447 0.422 RESID 34 (T): H 8.071 8.071 8.059 0.012 RESID 35 (V): N 122.170 122.170 122.324 -0.154 RESID 35 (V): HA 3.609 3.609 3.844 -0.235 RESID 35 (V): CA 66.538 66.538 65.298 1.240 RESID 35 (V): CB 31.589 31.589 31.944 -0.355 RESID 35 (V): H 7.738 7.738 7.550 0.188 RESID 36 (M): N 118.620 118.620 119.531 -0.911 RESID 36 (M): HA 4.043 4.043 4.152 -0.109 RESID 36 (M): CA 59.594 59.594 58.740 0.854 RESID 36 (M): CB 31.850 31.850 32.568 -0.718 RESID 36 (M): H 8.559 8.559 8.443 0.116 RESID 37 (R): N 118.920 118.920 119.881 -0.961 RESID 37 (R): HA 4.798 4.798 4.251 0.547 RESID 37 (R): CA 59.518 59.518 59.708 -0.190 RESID 37 (R): CB 30.189 30.189 30.013 0.176 RESID 37 (R): H 8.638 8.638 8.680 -0.042 RESID 38 (S): N 119.000 119.000 115.662 3.338 RESID 38 (S): HA 4.420 4.420 4.217 0.203 RESID 38 (S): CA 61.682 61.682 61.281 0.401 RESID 38 (S): CB 62.890 62.890 62.415 0.475 RESID 38 (S): H 7.994 7.994 7.697 0.297 RESID 39 (L): N 120.790 120.790 121.685 -0.895 RESID 39 (L): HA 4.498 4.498 4.255 0.243 RESID 39 (L): CA 54.405 54.405 54.813 -0.408 RESID 39 (L): CB 41.979 41.979 41.536 0.443 RESID 39 (L): H 7.426 7.426 7.425 0.001 RESID 40 (G): N 106.830 106.830 106.535 0.295 RESID 40 (G): CA 45.713 45.713 45.088 0.625 RESID 40 (G): H 7.896 7.896 7.494 0.402 RESID 41 (Q): N 118.330 118.330 118.930 -0.600 RESID 41 (Q): HA 4.503 4.503 4.470 0.033 RESID 41 (Q): CA 54.585 54.585 54.652 -0.067 RESID 41 (Q): CB 30.591 30.591 31.419 -0.828 RESID 41 (Q): H 7.865 7.865 7.686 0.179 RESID 42 (N): N 116.490 116.490 119.695 -3.205 RESID 42 (N): HA 5.214 5.214 5.015 0.199 RESID 42 (N): CA 51.351 51.351 50.974 0.377 RESID 42 (N): CB 39.402 39.402 38.877 0.525 RESID 42 (N): H 8.771 8.771 8.587 0.184 RESID 43 (P): HA 4.779 4.779 4.853 -0.074 RESID 43 (P): CA 62.475 62.475 62.724 -0.249 RESID 43 (P): CB 32.084 32.084 33.707 -1.623 RESID 44 (T): N 113.050 113.050 112.594 0.456 RESID 44 (T): HA 4.487 4.487 4.630 -0.143 RESID 44 (T): CA 60.565 60.565 60.248 0.316 RESID 44 (T): CB 71.260 71.260 72.119 -0.859 RESID 44 (T): H 8.808 8.808 8.250 0.558 RESID 45 (E): N 120.700 120.700 122.939 -2.239 RESID 45 (E): HA 4.001 4.001 3.999 0.002 RESID 45 (E): CA 60.082 60.082 59.913 0.168 RESID 45 (E): CB 29.129 29.129 29.372 -0.243 RESID 45 (E): H 8.842 8.842 9.087 -0.245 RESID 46 (A): N 120.880 120.880 121.588 -0.708 RESID 46 (A): HA 4.125 4.125 4.152 -0.027 RESID 46 (A): CA 55.125 55.125 54.877 0.248 RESID 46 (A): CB 18.342 18.342 18.015 0.327 RESID 46 (A): H 8.305 8.305 8.330 -0.025 RESID 47 (E): N 118.780 118.780 119.908 -1.128 RESID 47 (E): HA 4.040 4.040 4.029 0.011 RESID 47 (E): CA 59.144 59.144 59.200 -0.056 RESID 47 (E): CB 29.886 29.886 29.644 0.242 RESID 47 (E): H 7.736 7.736 7.656 0.080 RESID 48 (L): N 120.120 120.120 120.339 -0.219 RESID 48 (L): HA 4.079 4.079 4.025 0.054 RESID 48 (L): CA 57.955 57.955 57.852 0.103 RESID 48 (L): CB 42.516 42.516 41.876 0.640 RESID 48 (L): H 8.169 8.169 7.993 0.176 RESID 49 (Q): N 118.390 118.390 119.254 -0.864 RESID 49 (Q): HA 3.849 3.849 3.949 -0.100 RESID 49 (Q): CA 58.676 58.676 58.964 -0.288 RESID 49 (Q): CB 28.341 28.341 28.050 0.291 RESID 49 (Q): H 8.235 8.235 8.387 -0.152 RESID 50 (D): N 120.090 120.090 120.709 -0.619 RESID 50 (D): HA 4.439 4.439 4.407 0.032 RESID 50 (D): CA 57.643 57.643 56.876 0.767 RESID 50 (D): CB 40.366 40.366 40.743 -0.377 RESID 50 (D): H 8.164 8.164 7.926 0.238 RESID 51 (M): N 119.330 119.330 118.700 0.630 RESID 51 (M): HA 4.021 4.021 4.199 -0.178 RESID 51 (M): CA 59.332 59.332 59.499 -0.167 RESID 51 (M): CB 33.713 33.713 32.998 0.715 RESID 51 (M): H 7.909 7.909 7.680 0.229 RESID 52 (I): N 118.080 118.080 118.974 -0.894 RESID 52 (I): HA 3.581 3.581 3.694 -0.113 RESID 52 (I): CA 64.476 64.476 64.684 -0.208 RESID 52 (I): CB 37.177 37.177 36.958 0.219 RESID 52 (I): H 7.767 7.767 8.237 -0.470 RESID 53 (N): N 117.980 117.980 118.351 -0.371 RESID 53 (N): HA 4.417 4.417 4.511 -0.094 RESID 53 (N): CA 55.988 55.988 55.830 0.158 RESID 53 (N): CB 38.211 38.211 37.865 0.346 RESID 53 (N): H 8.669 8.669 8.513 0.156 RESID 54 (E): N 116.350 116.350 119.374 -3.024 RESID 54 (E): HA 4.066 4.066 4.137 -0.071 RESID 54 (E): CA 58.930 58.930 58.639 0.291 RESID 54 (E): CB 30.404 30.404 29.923 0.481 RESID 54 (E): H 7.566 7.566 7.646 -0.080 RESID 55 (V): N 110.520 110.520 117.448 -6.928 RESID 55 (V): HA 4.366 4.366 4.221 0.145 RESID 55 (V): CA 61.089 61.089 60.979 0.110 RESID 55 (V): CB 33.088 33.088 33.184 -0.096 RESID 55 (V): H 7.242 7.242 7.453 -0.211 RESID 56 (D): N 121.390 121.390 121.370 0.020 RESID 56 (D): HA 4.582 4.582 4.738 -0.156 RESID 56 (D): CA 53.916 53.916 53.193 0.723 RESID 56 (D): CB 40.588 40.588 40.905 -0.317 RESID 56 (D): H 7.749 7.749 7.593 0.156 RESID 57 (A): N 131.640 131.640 129.827 1.813 RESID 57 (A): HA 4.247 4.247 4.212 0.035 RESID 57 (A): CA 54.341 54.341 53.470 0.871 RESID 57 (A): CB 19.800 19.800 19.935 -0.135 RESID 57 (A): H 8.323 8.323 8.186 0.137 RESID 58 (D): N 114.000 114.000 116.027 -2.027 RESID 58 (D): HA 4.682 4.682 4.630 0.052 RESID 58 (D): CA 52.705 52.705 53.145 -0.440 RESID 58 (D): CB 39.931 39.931 40.595 -0.664 RESID 58 (D): H 8.240 8.240 7.968 0.272 RESID 59 (G): N 108.660 108.660 108.489 0.171 RESID 59 (G): CA 47.306 47.306 46.102 1.204 RESID 59 (G): H 7.635 7.635 8.513 -0.878 RESID 60 (N): N 118.730 118.730 119.006 -0.276 RESID 60 (N): HA 4.658 4.658 4.712 -0.054 RESID 60 (N): CA 52.805 52.805 51.969 0.836 RESID 60 (N): CB 37.716 37.716 38.766 -1.050 RESID 60 (N): H 8.184 8.184 9.147 -0.963 RESID 61 (G): N 113.430 113.430 109.607 3.823 RESID 61 (G): CA 45.753 45.753 46.371 -0.618 RESID 61 (G): H 10.605 10.605 8.979 1.626 RESID 62 (T): N 108.750 108.750 109.503 -0.753 RESID 62 (T): HA 4.874 4.874 4.973 -0.099 RESID 62 (T): CA 59.541 59.541 59.670 -0.130 RESID 62 (T): CB 72.168 72.168 72.671 -0.503 RESID 62 (T): H 7.699 7.699 8.344 -0.645 RESID 63 (I): N 123.510 123.510 123.054 0.456 RESID 63 (I): HA 5.160 5.160 4.826 0.334 RESID 63 (I): CA 59.959 59.959 60.376 -0.417 RESID 63 (I): CB 39.836 39.836 39.823 0.013 RESID 63 (I): H 8.823 8.823 8.214 0.609 RESID 64 (D): N 128.370 128.370 127.808 0.562 RESID 64 (D): HA 5.463 5.463 5.183 0.280 RESID 64 (D): CA 52.257 52.257 53.048 -0.791 RESID 64 (D): CB 42.416 42.416 42.385 0.031 RESID 64 (D): H 8.946 8.946 9.265 -0.319 RESID 65 (F): N 118.870 118.870 123.829 -4.959 RESID 65 (F): HA 4.028 4.028 3.836 0.192 RESID 65 (F): CA 63.404 63.404 62.857 0.547 RESID 65 (F): CB 36.123 36.123 36.787 -0.664 RESID 65 (F): H 9.000 9.000 8.575 0.425 RESID 66 (P): HA 3.918 3.918 3.670 0.248 RESID 66 (P): CA 66.799 66.799 65.964 0.835 RESID 66 (P): CB 30.789 30.789 30.772 0.017 RESID 67 (E): N 117.930 117.930 119.144 -1.214 RESID 67 (E): HA 4.088 4.088 3.963 0.125 RESID 67 (E): CA 58.965 58.965 59.330 -0.365 RESID 67 (E): CB 29.677 29.677 29.165 0.512 RESID 67 (E): H 8.185 8.185 7.554 0.631 RESID 68 (F): N 123.830 123.830 121.428 2.402 RESID 68 (F): HA 3.957 3.957 4.162 -0.205 RESID 68 (F): CA 61.439 61.439 60.718 0.721 RESID 68 (F): CB 40.429 40.429 39.120 1.309 RESID 68 (F): H 8.794 8.794 8.340 0.454 RESID 69 (L): N 119.410 119.410 119.482 -0.072 RESID 69 (L): HA 3.394 3.394 3.360 0.034 RESID 69 (L): CA 58.042 58.042 57.784 0.258 RESID 69 (L): CB 41.246 41.246 41.080 0.166 RESID 69 (L): H 8.662 8.662 8.308 0.354 RESID 70 (T): N 115.700 115.700 115.322 0.378 RESID 70 (T): HA 3.783 3.783 3.744 0.039 RESID 70 (T): CA 66.623 66.623 66.726 -0.103 RESID 70 (T): CB 68.592 68.592 68.339 0.253 RESID 70 (T): H 7.744 7.744 7.691 0.053 RESID 71 (M): N 121.350 121.350 121.621 -0.271 RESID 71 (M): HA 3.889 3.889 3.958 -0.069 RESID 71 (M): CA 58.859 58.859 59.210 -0.351 RESID 71 (M): CB 32.676 32.676 32.461 0.215 RESID 71 (M): H 7.622 7.622 7.411 0.211 RESID 72 (M): N 117.390 117.390 116.506 0.884 RESID 72 (M): HA 3.973 3.973 3.834 0.139 RESID 72 (M): CA 56.030 56.030 57.267 -1.238 RESID 72 (M): CB 30.934 30.934 30.934 0.000 RESID 72 (M): H 8.066 8.066 7.441 0.625 RESID 73 (A): N 121.670 121.670 120.173 1.497 RESID 73 (A): HA 4.103 4.103 4.084 0.019 RESID 73 (A): CA 54.517 54.517 54.160 0.357 RESID 73 (A): CB 18.381 18.381 18.463 -0.082 RESID 73 (A): H 8.276 8.276 7.549 0.727 RESID 74 (R): N 117.220 117.220 118.987 -1.767 RESID 74 (R): HA 4.113 4.113 4.000 0.113 RESID 74 (R): CA 58.327 58.327 58.512 -0.185 RESID 74 (R): CB 30.378 30.378 29.788 0.590 RESID 74 (R): H 7.539 7.539 8.053 -0.514 RESID 75 (K): N 119.120 119.120 118.488 0.632 RESID 75 (K): HA 4.261 4.261 3.974 0.287 RESID 75 (K): CA 56.990 56.990 59.075 -2.085 RESID 75 (K): CB 32.412 32.412 31.988 0.424 RESID 75 (K): H 7.833 7.833 7.741 0.092 RESID 76 (M): N 118.860 118.860 114.879 3.981 RESID 76 (M): HA 4.370 4.370 4.412 -0.042 RESID 76 (M): CA 56.700 56.700 57.705 -1.005 RESID 76 (M): CB 32.981 32.981 31.800 1.181 RESID 76 (M): H 8.000 8.000 7.604 0.396 RESID 77 (K): N 120.200 120.200 120.718 -0.518 RESID 77 (K): HA 4.352 4.352 4.162 0.190 RESID 77 (K): CA 56.709 56.709 57.219 -0.510 RESID 77 (K): CB 33.138 33.138 33.087 0.051 RESID 77 (K): H 7.866 7.866 7.572 0.294 RESID 78 (D): N 121.430 121.430 117.189 4.241 RESID 78 (D): HA 4.691 4.691 4.413 0.278 RESID 78 (D): CA 54.771 54.771 55.141 -0.370 RESID 78 (D): CB 41.222 41.222 39.121 2.101 RESID 78 (D): H 8.250 8.250 8.020 0.230 RESID 79 (T): N 114.390 114.390 113.086 1.304 RESID 79 (T): HA 4.337 4.337 4.453 -0.116 RESID 79 (T): CA 62.349 62.349 62.757 -0.408 RESID 79 (T): CB 69.875 69.875 69.323 0.552 RESID 79 (T): H 8.093 8.093 8.205 -0.112 RESID 80 (D): N 123.460 123.460 121.004 2.456 RESID 80 (D): HA 4.721 4.721 4.673 0.048 RESID 80 (D): CA 54.655 54.655 56.176 -1.521 RESID 80 (D): CB 41.416 41.416 40.391 1.025 RESID 80 (D): H 8.455 8.455 8.679 -0.224 RESID 81 (S): N 117.440 117.440 115.741 1.699 RESID 81 (S): HA 4.455 4.455 4.097 0.358 RESID 81 (S): CA 59.571 59.571 61.267 -1.696 RESID 81 (S): CB 63.825 63.825 63.074 0.751 RESID 81 (S): H 8.505 8.505 8.571 -0.066 RESID 82 (E): N 122.380 122.380 120.655 1.725 RESID 82 (E): HA 4.185 4.185 3.951 0.234 RESID 82 (E): CA 58.800 58.800 59.636 -0.836 RESID 82 (E): CB 29.660 29.660 29.452 0.208 RESID 82 (E): H 8.508 8.508 8.135 0.373 RESID 83 (E): N 119.670 119.670 119.325 0.345 RESID 83 (E): HA 4.085 4.085 4.059 0.026 RESID 83 (E): CA 59.576 59.576 59.324 0.252 RESID 83 (E): CB 29.410 29.410 29.532 -0.122 RESID 83 (E): H 8.297 8.297 8.447 -0.150 RESID 84 (E): N 118.700 118.700 119.235 -0.535 RESID 84 (E): HA 4.135 4.135 4.184 -0.049 RESID 84 (E): CA 59.523 59.523 58.751 0.772 RESID 84 (E): CB 29.607 29.607 29.441 0.166 RESID 84 (E): H 8.218 8.218 7.592 0.626 RESID 85 (I): N 121.500 121.500 120.470 1.030 RESID 85 (I): HA 3.981 3.981 3.807 0.174 RESID 85 (I): CA 64.941 64.941 65.180 -0.239 RESID 85 (I): CB 37.484 37.484 37.766 -0.282 RESID 85 (I): H 7.980 7.980 8.442 -0.462 RESID 86 (R): N 121.710 121.710 118.591 3.119 RESID 86 (R): HA 4.186 4.186 4.370 -0.184 RESID 86 (R): CA 60.202 60.202 59.572 0.630 RESID 86 (R): CB 30.026 30.026 30.068 -0.042 RESID 86 (R): H 8.471 8.471 7.914 0.557 RESID 87 (E): N 118.710 118.710 120.583 -1.873 RESID 87 (E): HA 4.179 4.179 4.235 -0.056 RESID 87 (E): CA 58.995 58.995 59.034 -0.039 RESID 87 (E): CB 29.201 29.201 29.213 -0.012 RESID 87 (E): H 8.211 8.211 7.725 0.486 RESID 88 (A): N 121.910 121.910 122.186 -0.276 RESID 88 (A): HA 4.180 4.180 4.194 -0.014 RESID 88 (A): CA 55.275 55.275 55.016 0.260 RESID 88 (A): CB 17.936 17.936 18.205 -0.269 RESID 88 (A): H 8.037 8.037 7.838 0.199 RESID 89 (F): N 118.790 118.790 119.507 -0.717 RESID 89 (F): HA 3.188 3.188 3.798 -0.610 RESID 89 (F): CA 62.283 62.283 61.166 1.117 RESID 89 (F): CB 39.238 39.238 38.960 0.278 RESID 89 (F): H 8.623 8.623 7.930 0.693 RESID 90 (R): N 115.890 115.890 119.287 -3.397 RESID 90 (R): HA 3.906 3.906 4.162 -0.256 RESID 90 (R): CA 58.950 58.950 59.763 -0.813 RESID 90 (R): CB 30.414 30.414 30.166 0.248 RESID 90 (R): H 7.775 7.775 8.082 -0.307 RESID 91 (V): N 118.320 118.320 117.477 0.843 RESID 91 (V): HA 3.515 3.515 3.800 -0.285 RESID 91 (V): CA 65.726 65.726 64.533 1.193 RESID 91 (V): CB 31.579 31.579 31.623 -0.044 RESID 91 (V): H 7.538 7.538 7.344 0.194 RESID 92 (F): N 115.750 115.750 117.046 -1.296 RESID 92 (F): HA 4.247 4.247 4.112 0.135 RESID 92 (F): CA 60.241 60.241 60.942 -0.701 RESID 92 (F): CB 40.951 40.951 39.187 1.764 RESID 92 (F): H 7.381 7.381 7.917 -0.536 RESID 93 (D): N 116.590 116.590 118.154 -1.564 RESID 93 (D): HA 4.590 4.590 4.789 -0.199 RESID 93 (D): CA 52.466 52.466 52.548 -0.082 RESID 93 (D): CB 38.478 38.478 39.526 -1.048 RESID 93 (D): H 7.900 7.900 7.841 0.059 RESID 94 (K): N 126.160 126.160 124.491 1.669 RESID 94 (K): HA 3.945 3.945 4.024 -0.079 RESID 94 (K): CA 59.072 59.072 58.466 0.606 RESID 94 (K): CB 32.589 32.589 32.621 -0.032 RESID 94 (K): H 7.790 7.790 7.937 -0.147 RESID 95 (D): N 114.060 114.060 117.373 -3.313 RESID 95 (D): HA 4.579 4.579 4.517 0.062 RESID 95 (D): CA 53.120 53.120 55.802 -2.682 RESID 95 (D): CB 40.043 40.043 41.155 -1.112 RESID 95 (D): H 8.237 8.237 9.127 -0.890 RESID 96 (G): N 109.410 109.410 107.533 1.877 RESID 96 (G): CA 47.263 47.263 45.732 1.531 RESID 96 (G): H 7.839 7.839 8.325 -0.486 RESID 97 (N): N 119.630 119.630 119.888 -0.258 RESID 97 (N): HA 4.659 4.659 4.722 -0.063 RESID 97 (N): CA 52.681 52.681 52.645 0.036 RESID 97 (N): CB 38.311 38.311 38.608 -0.297 RESID 97 (N): H 8.377 8.377 8.040 0.337 RESID 98 (G): N 112.970 112.970 107.650 5.320 RESID 98 (G): CA 45.183 45.183 45.440 -0.257 RESID 98 (G): H 10.687 10.687 8.621 2.066 RESID 99 (Y): N 116.080 116.080 117.778 -1.698 RESID 99 (Y): HA 5.065 5.065 5.230 -0.165 RESID 99 (Y): CA 56.198 56.198 56.529 -0.331 RESID 99 (Y): CB 43.110 43.110 41.861 1.249 RESID 99 (Y): H 7.671 7.671 8.234 -0.563 RESID 100 (I): N 127.320 127.320 123.813 3.507 RESID 100 (I): HA 4.780 4.780 4.578 0.202 RESID 100 (I): CA 60.731 60.731 60.452 0.279 RESID 100 (I): CB 39.050 39.050 39.250 -0.200 RESID 100 (I): H 10.163 10.163 8.717 1.446 RESID 101 (S): N 123.810 123.810 122.874 0.936 RESID 101 (S): HA 4.898 4.898 4.876 0.022 RESID 101 (S): CA 55.840 55.840 56.343 -0.503 RESID 101 (S): CB 66.799 66.799 66.325 0.474 RESID 101 (S): H 8.970 8.970 8.221 0.749 RESID 102 (A): N 123.130 123.130 124.362 -1.232 RESID 102 (A): HA 3.927 3.927 3.977 -0.050 RESID 102 (A): CA 56.023 56.023 55.108 0.916 RESID 102 (A): CB 18.139 18.139 18.051 0.088 RESID 102 (A): H 9.269 9.269 8.862 0.407 RESID 103 (A): N 118.460 118.460 120.536 -2.076 RESID 103 (A): HA 4.058 4.058 4.106 -0.048 RESID 103 (A): CA 55.250 55.250 54.773 0.477 RESID 103 (A): CB 18.492 18.492 18.135 0.357 RESID 103 (A): H 8.294 8.294 8.408 -0.114 RESID 104 (E): N 120.070 120.070 119.156 0.914 RESID 104 (E): HA 4.073 4.073 4.028 0.045 RESID 104 (E): CA 59.567 59.567 59.280 0.287 RESID 104 (E): CB 29.262 29.262 29.542 -0.280 RESID 104 (E): H 7.939 7.939 7.694 0.245 RESID 105 (L): N 120.990 120.990 119.963 1.027 RESID 105 (L): HA 4.133 4.133 4.090 0.043 RESID 105 (L): CA 58.618 58.618 58.471 0.147 RESID 105 (L): CB 42.210 42.210 41.957 0.253 RESID 105 (L): H 8.534 8.534 7.561 0.973 RESID 106 (R): N 117.580 117.580 118.077 -0.497 RESID 106 (R): HA 3.832 3.832 3.994 -0.162 RESID 106 (R): CA 60.041 60.041 59.523 0.518 RESID 106 (R): CB 30.648 30.648 30.066 0.582 RESID 106 (R): H 8.667 8.667 7.661 1.006 RESID 107 (H): N 118.880 118.880 119.330 -0.450 RESID 107 (H): HA 4.338 4.338 4.286 0.052 RESID 107 (H): CA 59.771 59.771 58.861 0.909 RESID 107 (H): CB 30.491 30.491 29.648 0.843 RESID 107 (H): H 8.071 8.071 7.699 0.372 RESID 108 (V): N 119.170 119.170 118.854 0.316 RESID 108 (V): HA 3.556 3.556 3.469 0.087 RESID 108 (V): CA 66.580 66.580 66.428 0.152 RESID 108 (V): CB 31.920 31.920 31.245 0.675 RESID 108 (V): H 8.107 8.107 7.605 0.502 RESID 109 (M): N 116.290 116.290 117.636 -1.346 RESID 109 (M): HA 4.326 4.326 4.091 0.235 RESID 109 (M): CA 57.824 57.824 59.436 -1.612 RESID 109 (M): CB 31.052 31.052 32.452 -1.400 RESID 109 (M): H 8.280 8.280 7.912 0.368 RESID 110 (T): N 115.190 115.190 116.077 -0.887 RESID 110 (T): HA 4.166 4.166 4.254 -0.088 RESID 110 (T): CA 66.182 66.182 66.564 -0.382 RESID 110 (T): CB 68.951 68.951 68.576 0.375 RESID 110 (T): H 8.244 8.244 7.865 0.379 RESID 111 (N): N 122.310 122.310 119.907 2.403 RESID 111 (N): HA 4.502 4.502 4.537 -0.035 RESID 111 (N): CA 55.931 55.931 55.335 0.596 RESID 111 (N): CB 38.585 38.585 37.998 0.587 RESID 111 (N): H 7.904 7.904 7.857 0.047 RESID 112 (L): N 118.850 118.850 118.505 0.345 RESID 112 (L): HA 4.354 4.354 4.482 -0.128 RESID 112 (L): CA 55.274 55.274 54.620 0.654 RESID 112 (L): CB 42.218 42.218 41.622 0.596 RESID 112 (L): H 7.873 7.873 7.334 0.539 RESID 113 (G): N 106.700 106.700 107.331 -0.631 RESID 113 (G): CA 45.596 45.596 45.288 0.307 RESID 113 (G): H 7.844 7.844 7.728 0.116 RESID 114 (E): N 120.140 120.140 121.429 -1.289 RESID 114 (E): HA 4.459 4.459 4.601 -0.142 RESID 114 (E): CA 55.046 55.046 55.103 -0.057 RESID 114 (E): CB 30.469 30.469 31.884 -1.415 RESID 114 (E): H 7.946 7.946 7.726 0.220 RESID 115 (K): N 124.130 124.130 123.776 0.354 RESID 115 (K): HA 4.394 4.394 4.575 -0.181 RESID 115 (K): CA 55.794 55.794 56.266 -0.472 RESID 115 (K): CB 32.191 32.191 33.518 -1.327 RESID 115 (K): H 8.646 8.646 8.506 0.140 RESID 116 (L): N 124.840 124.840 126.566 -1.726 RESID 116 (L): HA 4.793 4.793 4.911 -0.118 RESID 116 (L): CA 54.127 54.127 53.428 0.699 RESID 116 (L): CB 44.934 44.934 43.589 1.345 RESID 116 (L): H 8.097 8.097 8.350 -0.253 RESID 117 (T): N 114.690 114.690 110.873 3.817 RESID 117 (T): HA 4.492 4.492 4.532 -0.040 RESID 117 (T): CA 60.751 60.751 60.395 0.356 RESID 117 (T): CB 71.303 71.303 71.863 -0.560 RESID 117 (T): H 9.252 9.252 7.890 1.362 RESID 118 (D): N 121.130 121.130 122.993 -1.863 RESID 118 (D): HA 4.232 4.232 4.391 -0.159 RESID 118 (D): CA 58.080 58.080 57.373 0.707 RESID 118 (D): CB 39.870 39.870 40.538 -0.667 RESID 118 (D): H 8.936 8.936 8.817 0.119 RESID 119 (E): N 119.110 119.110 119.539 -0.429 RESID 119 (E): HA 4.117 4.117 4.033 0.084 RESID 119 (E): CA 60.043 60.043 59.646 0.397 RESID 119 (E): CB 29.135 29.135 29.453 -0.318 RESID 119 (E): H 8.715 8.715 8.749 -0.034 RESID 120 (E): N 120.680 120.680 119.275 1.405 RESID 120 (E): HA 4.062 4.062 4.117 -0.055 RESID 120 (E): CA 59.138 59.138 59.159 -0.021 RESID 120 (E): CB 30.420 30.420 29.534 0.886 RESID 120 (E): H 7.809 7.809 7.556 0.253 RESID 121 (V): N 120.660 120.660 119.430 1.230 RESID 121 (V): HA 3.637 3.637 3.730 -0.093 RESID 121 (V): CA 67.003 67.003 65.784 1.219 RESID 121 (V): CB 31.463 31.463 31.162 0.301 RESID 121 (V): H 8.079 8.079 8.017 0.062 RESID 122 (D): N 119.590 119.590 120.597 -1.007 RESID 122 (D): HA 4.349 4.349 4.316 0.033 RESID 122 (D): CA 57.718 57.718 57.848 -0.130 RESID 122 (D): CB 40.593 40.593 40.808 -0.215 RESID 122 (D): H 8.124 8.124 8.597 -0.473 RESID 123 (E): N 119.760 119.760 119.771 -0.011 RESID 123 (E): HA 4.051 4.051 4.018 0.033 RESID 123 (E): CA 59.144 59.144 58.854 0.290 RESID 123 (E): CB 29.161 29.161 29.600 -0.439 RESID 123 (E): H 8.034 8.034 8.264 -0.230 RESID 124 (M): N 119.580 119.580 120.495 -0.915 RESID 124 (M): HA 4.024 4.024 4.102 -0.078 RESID 124 (M): CA 59.353 59.353 59.278 0.075 RESID 124 (M): CB 33.497 33.497 32.807 0.690 RESID 124 (M): H 7.871 7.871 7.802 0.069 RESID 125 (I): N 118.210 118.210 118.459 -0.249 RESID 125 (I): HA 3.524 3.524 3.667 -0.143 RESID 125 (I): CA 63.855 63.855 64.727 -0.872 RESID 125 (I): CB 36.457 36.457 37.133 -0.676 RESID 125 (I): H 7.953 7.953 7.759 0.194 RESID 126 (R): N 118.420 118.420 119.430 -1.010 RESID 126 (R): HA 4.038 4.038 4.036 0.002 RESID 126 (R): CA 59.809 59.809 59.542 0.267 RESID 126 (R): CB 30.311 30.311 30.088 0.223 RESID 126 (R): H 8.228 8.228 7.674 0.554 RESID 127 (E): N 115.830 115.830 117.895 -2.065 RESID 127 (E): HA 4.026 4.026 4.165 -0.139 RESID 127 (E): CA 58.489 58.489 58.703 -0.214 RESID 127 (E): CB 29.435 29.435 29.871 -0.436 RESID 127 (E): H 7.950 7.950 8.051 -0.101 RESID 128 (A): N 119.010 119.010 119.352 -0.342 RESID 128 (A): HA 4.444 4.444 4.330 0.114 RESID 128 (A): CA 52.125 52.125 52.196 -0.071 RESID 128 (A): CB 21.322 21.322 19.606 1.716 RESID 128 (A): H 7.386 7.386 7.472 -0.086 RESID 129 (D): N 117.790 117.790 119.034 -1.244 RESID 129 (D): HA 4.516 4.516 4.601 -0.085 RESID 129 (D): CA 54.190 54.190 53.960 0.230 RESID 129 (D): CB 40.587 40.587 39.821 0.766 RESID 129 (D): H 7.913 7.913 7.658 0.255 RESID 130 (I): N 127.770 127.770 124.699 3.071 RESID 130 (I): HA 3.938 3.938 4.050 -0.112 RESID 130 (I): CA 63.431 63.431 62.717 0.715 RESID 130 (I): CB 38.748 38.748 38.570 0.178 RESID 130 (I): H 8.332 8.332 8.777 -0.445 RESID 131 (D): N 116.680 116.680 119.508 -2.828 RESID 131 (D): HA 4.493 4.493 4.505 -0.012 RESID 131 (D): CA 53.734 53.734 54.620 -0.886 RESID 131 (D): CB 40.062 40.062 41.310 -1.248 RESID 131 (D): H 8.371 8.371 9.203 -0.832 RESID 132 (G): N 108.680 108.680 108.991 -0.311 RESID 132 (G): CA 47.587 47.587 45.378 2.209 RESID 132 (G): H 7.636 7.636 8.208 -0.572 RESID 133 (D): N 120.930 120.930 120.746 0.184 RESID 133 (D): HA 4.530 4.530 4.535 -0.005 RESID 133 (D): CA 53.845 53.845 53.516 0.329 RESID 133 (D): CB 40.322 40.322 40.788 -0.466 RESID 133 (D): H 8.378 8.378 8.652 -0.274 RESID 134 (G): N 112.990 112.990 108.312 4.678 RESID 134 (G): CA 45.855 45.855 45.403 0.452 RESID 134 (G): H 10.401 10.401 7.928 2.473 RESID 135 (Q): N 115.490 115.490 117.508 -2.018 RESID 135 (Q): HA 4.887 4.887 4.699 0.188 RESID 135 (Q): CA 53.289 53.289 54.100 -0.811 RESID 135 (Q): CB 32.515 32.515 32.674 -0.159 RESID 135 (Q): H 8.007 8.007 8.564 -0.557 RESID 136 (V): N 125.480 125.480 121.795 3.685 RESID 136 (V): HA 5.213 5.213 4.800 0.413 RESID 136 (V): CA 61.784 61.784 60.102 1.683 RESID 136 (V): CB 33.839 33.839 31.735 2.104 RESID 136 (V): H 9.167 9.167 8.059 1.108 RESID 137 (N): N 129.140 129.140 125.579 3.561 RESID 137 (N): HA 5.288 5.288 5.333 -0.045 RESID 137 (N): CA 51.176 51.176 50.927 0.249 RESID 137 (N): CB 38.446 38.446 40.285 -1.839 RESID 137 (N): H 9.576 9.576 8.049 1.527 RESID 138 (Y): N 118.600 118.600 120.907 -2.307 RESID 138 (Y): HA 3.456 3.456 4.111 -0.655 RESID 138 (Y): CA 62.842 62.842 63.631 -0.789 RESID 138 (Y): CB 37.805 37.805 38.014 -0.209 RESID 138 (Y): H 8.464 8.464 8.888 -0.424 RESID 139 (E): N 118.470 118.470 118.839 -0.369 RESID 139 (E): HA 3.686 3.686 3.936 -0.250 RESID 139 (E): CA 60.456 60.456 60.582 -0.126 RESID 139 (E): CB 29.008 29.008 28.943 0.065 RESID 139 (E): H 8.152 8.152 8.982 -0.830 RESID 140 (E): N 119.970 119.970 120.076 -0.106 RESID 140 (E): HA 4.025 4.025 4.084 -0.059 RESID 140 (E): CA 58.655 58.655 59.045 -0.390 RESID 140 (E): CB 29.868 29.868 29.465 0.404 RESID 140 (E): H 8.815 8.815 8.185 0.630 RESID 141 (F): N 124.860 124.860 121.969 2.891 RESID 141 (F): HA 4.000 4.000 4.228 -0.228 RESID 141 (F): CA 61.733 61.733 61.015 0.718 RESID 141 (F): CB 40.089 40.089 39.183 0.906 RESID 141 (F): H 8.927 8.927 8.769 0.158 RESID 142 (V): N 119.400 119.400 118.615 0.785 RESID 142 (V): HA 3.152 3.152 3.355 -0.203 RESID 142 (V): CA 67.139 67.139 65.730 1.409 RESID 142 (V): CB 31.622 31.622 30.939 0.683 RESID 142 (V): H 8.635 8.635 8.595 0.040 RESID 143 (Q): N 118.420 118.420 118.146 0.274 RESID 143 (Q): HA 3.902 3.902 4.062 -0.160 RESID 143 (Q): CA 58.894 58.894 58.022 0.873 RESID 143 (Q): CB 28.186 28.186 28.212 -0.026 RESID 143 (Q): H 7.516 7.516 7.965 -0.449 RESID 144 (M): N 119.410 119.410 120.154 -0.744 RESID 144 (M): HA 4.113 4.113 4.115 -0.002 RESID 144 (M): CA 58.360 58.360 58.919 -0.559 RESID 144 (M): CB 33.188 33.188 32.841 0.347 RESID 144 (M): H 7.867 7.867 8.509 -0.642 RESID 145 (M): N 114.770 114.770 111.364 3.406 RESID 145 (M): HA 4.263 4.263 4.493 -0.230 RESID 145 (M): CA 55.607 55.607 56.533 -0.926 RESID 145 (M): CB 32.224 32.224 32.086 0.138 RESID 145 (M): H 7.796 7.796 7.447 0.349 RESID 146 (T): N 111.500 111.500 117.227 -5.727 RESID 146 (T): HA 4.325 4.325 4.424 -0.099 RESID 146 (T): CA 62.420 62.420 61.693 0.727 RESID 146 (T): CB 70.327 70.327 68.019 2.308 RESID 146 (T): H 7.591 7.591 7.431 0.160 RESID 147 (A): N 127.110 127.110 124.430 2.680 RESID 147 (A): HA 4.319 4.319 4.641 -0.322 RESID 147 (A): CA 52.991 52.991 51.280 1.711 RESID 147 (A): CB 19.162 19.162 20.522 -1.360 RESID 147 (A): H 7.827 7.827 7.572 0.255 N HA C CA CB H RESID 3 (Q): 1.378 0.272 ----- -1.537 0.749 0.419 RESID 4 (L): 4.854 0.057 ----- 0.237 -0.625 0.724 RESID 5 (T): 0.765 -0.196 ----- 0.482 -0.338 0.572 RESID 6 (E): -2.138 -0.037 ----- 0.869 0.379 -0.011 RESID 7 (E): 0.114 0.038 ----- 0.957 -0.015 0.137 RESID 8 (Q): 2.117 -0.203 ----- 0.396 0.628 0.294 RESID 9 (I): -0.412 -0.150 ----- 1.254 0.277 0.945 RESID 10 (A): -0.612 0.179 ----- 0.188 0.121 0.373 RESID 11 (E): 0.335 0.187 ----- 0.205 -0.364 0.053 RESID 12 (F): 2.853 0.279 ----- 0.657 -1.155 0.993 RESID 13 (K): 2.150 -0.009 ----- -0.249 -0.193 0.405 RESID 14 (E): 1.779 0.065 ----- -0.072 -0.517 0.022 RESID 15 (A): 1.348 0.001 ----- 0.827 -0.452 0.439 RESID 16 (F): -1.103 -0.714 ----- 1.260 0.502 0.083 RESID 17 (S): -1.039 0.112 ----- -0.040 0.516 0.219 RESID 18 (L): 1.076 0.032 ----- -0.024 -0.356 -0.097 RESID 19 (F): 0.043 0.087 ----- -0.720 2.670 -0.201 RESID 20 (D): -0.932 -0.011 ----- -0.234 -0.091 0.446 RESID 21 (K): 0.186 0.024 ----- -0.290 0.186 -0.131 RESID 22 (D): -3.626 0.150 ----- -2.836 -1.167 -0.628 RESID 23 (G): 1.778 ----- ----- 1.224 ----- -0.199 RESID 24 (D): 0.860 -0.040 ----- 1.187 0.461 0.362 RESID 25 (G): 3.856 ----- ----- -0.281 ----- 2.345 RESID 26 (T): 1.898 0.200 ----- -0.001 0.477 -0.384 RESID 27 (I): 3.333 0.441 ----- 0.515 0.407 1.332 RESID 28 (T): -0.881 -0.094 ----- -0.708 0.845 -0.836 RESID 29 (T): -1.557 -0.084 ----- -0.008 -0.480 0.193 RESID 30 (K): -1.568 0.149 ----- -0.031 0.734 -0.519 RESID 31 (E): 2.173 0.050 ----- 0.194 0.189 0.244 RESID 32 (L): -0.344 0.073 ----- 0.180 0.592 0.662 RESID 33 (G): -0.180 ----- ----- ----- ----- 0.504 RESID 34 (T): -0.705 -0.034 ----- 0.516 0.422 0.012 RESID 35 (V): -0.154 -0.235 ----- 1.240 -0.355 0.188 RESID 36 (M): -0.911 -0.109 ----- 0.854 -0.718 0.116 RESID 37 (R): -0.961 0.547 ----- -0.190 0.176 -0.042 RESID 38 (S): 3.338 0.203 ----- 0.401 0.475 0.297 RESID 39 (L): -0.895 0.243 ----- -0.408 0.443 0.001 RESID 40 (G): 0.295 ----- ----- 0.625 ----- 0.402 RESID 41 (Q): -0.600 0.033 ----- -0.067 -0.828 0.179 RESID 42 (N): -3.205 0.199 ----- 0.377 0.525 0.184 RESID 43 (P): ----- -0.074 ----- -0.249 -1.623 ----- RESID 44 (T): 0.456 -0.143 ----- 0.316 -0.859 0.558 RESID 45 (E): -2.239 0.002 ----- 0.168 -0.243 -0.245 RESID 46 (A): -0.708 -0.027 ----- 0.248 0.327 -0.025 RESID 47 (E): -1.128 0.011 ----- -0.056 0.242 0.080 RESID 48 (L): -0.219 0.054 ----- 0.103 0.640 0.176 RESID 49 (Q): -0.864 -0.100 ----- -0.288 0.291 -0.152 RESID 50 (D): -0.619 0.032 ----- 0.767 -0.377 0.238 RESID 51 (M): 0.630 -0.178 ----- -0.167 0.715 0.229 RESID 52 (I): -0.894 -0.113 ----- -0.208 0.219 -0.470 RESID 53 (N): -0.371 -0.094 ----- 0.158 0.346 0.156 RESID 54 (E): -3.024 -0.071 ----- 0.291 0.481 -0.080 RESID 55 (V): -6.928 0.145 ----- 0.110 -0.096 -0.211 RESID 56 (D): 0.020 -0.156 ----- 0.723 -0.317 0.156 RESID 57 (A): 1.813 0.035 ----- 0.871 -0.135 0.137 RESID 58 (D): -2.027 0.052 ----- -0.440 -0.664 0.272 RESID 59 (G): 0.171 ----- ----- 1.204 ----- -0.878 RESID 60 (N): -0.276 -0.054 ----- 0.836 -1.050 -0.963 RESID 61 (G): 3.823 ----- ----- -0.618 ----- 1.626 RESID 62 (T): -0.753 -0.099 ----- -0.130 -0.503 -0.645 RESID 63 (I): 0.456 0.334 ----- -0.417 0.013 0.609 RESID 64 (D): 0.562 0.280 ----- -0.791 0.031 -0.319 RESID 65 (F): -4.959 0.192 ----- 0.547 -0.664 0.425 RESID 66 (P): ----- 0.248 ----- 0.835 0.017 ----- RESID 67 (E): -1.214 0.125 ----- -0.365 0.512 0.631 RESID 68 (F): 2.402 -0.205 ----- 0.721 1.309 0.454 RESID 69 (L): -0.072 0.034 ----- 0.258 0.166 0.354 RESID 70 (T): 0.378 0.039 ----- -0.103 0.253 0.053 RESID 71 (M): -0.271 -0.069 ----- -0.351 0.215 0.211 RESID 72 (M): 0.884 0.139 ----- -1.238 0.000 0.625 RESID 73 (A): 1.497 0.019 ----- 0.357 -0.082 0.727 RESID 74 (R): -1.767 0.113 ----- -0.185 0.590 -0.514 RESID 75 (K): 0.632 0.287 ----- -2.085 0.424 0.092 RESID 76 (M): 3.981 -0.042 ----- -1.005 1.181 0.396 RESID 77 (K): -0.518 0.190 ----- -0.510 0.051 0.294 RESID 78 (D): 4.241 0.278 ----- -0.370 2.101 0.230 RESID 79 (T): 1.304 -0.116 ----- -0.408 0.552 -0.112 RESID 80 (D): 2.456 0.048 ----- -1.521 1.025 -0.224 RESID 81 (S): 1.699 0.358 ----- -1.696 0.751 -0.066 RESID 82 (E): 1.725 0.234 ----- -0.836 0.208 0.373 RESID 83 (E): 0.345 0.026 ----- 0.252 -0.122 -0.150 RESID 84 (E): -0.535 -0.049 ----- 0.772 0.166 0.626 RESID 85 (I): 1.030 0.174 ----- -0.239 -0.282 -0.462 RESID 86 (R): 3.119 -0.184 ----- 0.630 -0.042 0.557 RESID 87 (E): -1.873 -0.056 ----- -0.039 -0.012 0.486 RESID 88 (A): -0.276 -0.014 ----- 0.260 -0.269 0.199 RESID 89 (F): -0.717 -0.610 ----- 1.117 0.278 0.693 RESID 90 (R): -3.397 -0.256 ----- -0.813 0.248 -0.307 RESID 91 (V): 0.843 -0.285 ----- 1.193 -0.044 0.194 RESID 92 (F): -1.296 0.135 ----- -0.701 1.764 -0.536 RESID 93 (D): -1.564 -0.199 ----- -0.082 -1.048 0.059 RESID 94 (K): 1.669 -0.079 ----- 0.606 -0.032 -0.147 RESID 95 (D): -3.313 0.062 ----- -2.682 -1.112 -0.890 RESID 96 (G): 1.877 ----- ----- 1.531 ----- -0.486 RESID 97 (N): -0.258 -0.063 ----- 0.036 -0.297 0.337 RESID 98 (G): 5.320 ----- ----- -0.257 ----- 2.066 RESID 99 (Y): -1.698 -0.165 ----- -0.331 1.249 -0.563 RESID 100 (I): 3.507 0.202 ----- 0.279 -0.200 1.446 RESID 101 (S): 0.936 0.022 ----- -0.503 0.474 0.749 RESID 102 (A): -1.232 -0.050 ----- 0.916 0.088 0.407 RESID 103 (A): -2.076 -0.048 ----- 0.477 0.357 -0.114 RESID 104 (E): 0.914 0.045 ----- 0.287 -0.280 0.245 RESID 105 (L): 1.027 0.043 ----- 0.147 0.253 0.973 RESID 106 (R): -0.497 -0.162 ----- 0.518 0.582 1.006 RESID 107 (H): -0.450 0.052 ----- 0.909 0.843 0.372 RESID 108 (V): 0.316 0.087 ----- 0.152 0.675 0.502 RESID 109 (M): -1.346 0.235 ----- -1.612 -1.400 0.368 RESID 110 (T): -0.887 -0.088 ----- -0.382 0.375 0.379 RESID 111 (N): 2.403 -0.035 ----- 0.596 0.587 0.047 RESID 112 (L): 0.345 -0.128 ----- 0.654 0.596 0.539 RESID 113 (G): -0.631 ----- ----- 0.307 ----- 0.116 RESID 114 (E): -1.289 -0.142 ----- -0.057 -1.415 0.220 RESID 115 (K): 0.354 -0.181 ----- -0.472 -1.327 0.140 RESID 116 (L): -1.726 -0.118 ----- 0.699 1.345 -0.253 RESID 117 (T): 3.817 -0.040 ----- 0.356 -0.560 1.362 RESID 118 (D): -1.863 -0.159 ----- 0.707 -0.667 0.119 RESID 119 (E): -0.429 0.084 ----- 0.397 -0.318 -0.034 RESID 120 (E): 1.405 -0.055 ----- -0.021 0.886 0.253 RESID 121 (V): 1.230 -0.093 ----- 1.219 0.301 0.062 RESID 122 (D): -1.007 0.033 ----- -0.130 -0.215 -0.473 RESID 123 (E): -0.011 0.033 ----- 0.290 -0.439 -0.230 RESID 124 (M): -0.915 -0.078 ----- 0.075 0.690 0.069 RESID 125 (I): -0.249 -0.143 ----- -0.872 -0.676 0.194 RESID 126 (R): -1.010 0.002 ----- 0.267 0.223 0.554 RESID 127 (E): -2.065 -0.139 ----- -0.214 -0.436 -0.101 RESID 128 (A): -0.342 0.114 ----- -0.071 1.716 -0.086 RESID 129 (D): -1.244 -0.085 ----- 0.230 0.766 0.255 RESID 130 (I): 3.071 -0.112 ----- 0.715 0.178 -0.445 RESID 131 (D): -2.828 -0.012 ----- -0.886 -1.248 -0.832 RESID 132 (G): -0.311 ----- ----- 2.209 ----- -0.572 RESID 133 (D): 0.184 -0.005 ----- 0.329 -0.466 -0.274 RESID 134 (G): 4.678 ----- ----- 0.452 ----- 2.473 RESID 135 (Q): -2.018 0.188 ----- -0.811 -0.159 -0.557 RESID 136 (V): 3.685 0.413 ----- 1.683 2.104 1.108 RESID 137 (N): 3.561 -0.045 ----- 0.249 -1.839 1.527 RESID 138 (Y): -2.307 -0.655 ----- -0.789 -0.209 -0.424 RESID 139 (E): -0.369 -0.250 ----- -0.126 0.065 -0.830 RESID 140 (E): -0.106 -0.059 ----- -0.390 0.404 0.630 RESID 141 (F): 2.891 -0.228 ----- 0.718 0.906 0.158 RESID 142 (V): 0.785 -0.203 ----- 1.409 0.683 0.040 RESID 143 (Q): 0.274 -0.160 ----- 0.873 -0.026 -0.449 RESID 144 (M): -0.744 -0.002 ----- -0.559 0.347 -0.642 RESID 145 (M): 3.406 -0.230 ----- -0.926 0.138 0.349 RESID 146 (T): -5.727 -0.099 ----- 0.727 2.308 0.160 RESID 147 (A): 2.680 -0.322 ----- 1.711 -1.360 0.255 DATA CS_STAT_INFO N RMS: 2.046 ppm Count: 143 Average Difference: -0.154 +/- 2.047 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 157 Average Difference: -0.031 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.791 ppm Count: 145 Average Difference: -0.104 +/- 0.787 ppm DATA CS_STAT_INFO CB RMS: 0.763 ppm Count: 135 Average Difference: -0.114 +/- 0.757 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 143 Average Difference: -0.187 +/- 0.579 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.654 4.654 4.772 -0.118 RESID 2 (D): CA 54.799 54.799 54.690 0.109 RESID 2 (D): CB 41.496 41.496 41.213 0.283 RESID 3 (Q): N 119.900 119.900 118.654 1.246 RESID 3 (Q): HA 4.399 4.399 4.537 -0.138 RESID 3 (Q): CA 55.646 55.646 55.018 0.628 RESID 3 (Q): CB 29.996 29.996 32.056 -2.059 RESID 3 (Q): H 8.385 8.385 7.699 0.686 RESID 4 (L): N 123.270 123.270 123.253 0.017 RESID 4 (L): HA 4.681 4.681 4.765 -0.084 RESID 4 (L): CA 54.516 54.516 54.501 0.015 RESID 4 (L): CB 43.666 43.666 42.982 0.684 RESID 4 (L): H 8.351 8.351 8.542 -0.191 RESID 5 (T): N 113.150 113.150 114.634 -1.484 RESID 5 (T): HA 4.479 4.479 4.553 -0.073 RESID 5 (T): CA 60.553 60.553 60.244 0.309 RESID 5 (T): CB 71.232 71.232 71.382 -0.150 RESID 5 (T): H 8.764 8.764 8.194 0.570 RESID 6 (E): N 120.490 120.490 121.484 -0.994 RESID 6 (E): HA 3.994 3.994 4.044 -0.050 RESID 6 (E): CA 60.091 60.091 59.594 0.497 RESID 6 (E): CB 29.307 29.307 29.344 -0.037 RESID 6 (E): H 9.066 9.066 8.983 0.083 RESID 7 (E): N 119.640 119.640 118.614 1.026 RESID 7 (E): HA 4.081 4.081 4.083 -0.002 RESID 7 (E): CA 60.055 60.055 59.003 1.052 RESID 7 (E): CB 29.194 29.194 28.991 0.203 RESID 7 (E): H 8.769 8.769 8.667 0.102 RESID 8 (Q): N 120.420 120.420 118.744 1.676 RESID 8 (Q): HA 3.857 3.857 4.013 -0.156 RESID 8 (Q): CA 58.691 58.691 58.207 0.484 RESID 8 (Q): CB 29.295 29.295 28.414 0.881 RESID 8 (Q): H 7.779 7.779 7.445 0.334 RESID 9 (I): N 119.530 119.530 119.738 -0.208 RESID 9 (I): HA 3.699 3.699 3.582 0.117 RESID 9 (I): CA 66.284 66.284 64.968 1.317 RESID 9 (I): CB 37.882 37.882 37.560 0.322 RESID 9 (I): H 8.391 8.391 7.489 0.902 RESID 10 (A): N 121.270 121.270 121.642 -0.372 RESID 10 (A): HA 4.140 4.140 3.914 0.226 RESID 10 (A): CA 55.569 55.569 55.312 0.257 RESID 10 (A): CB 17.977 17.977 17.773 0.204 RESID 10 (A): H 8.040 8.040 7.584 0.456 RESID 11 (E): N 119.830 119.830 119.387 0.443 RESID 11 (E): HA 4.159 4.159 4.040 0.119 RESID 11 (E): CA 59.438 59.438 59.172 0.266 RESID 11 (E): CB 29.098 29.098 29.509 -0.411 RESID 11 (E): H 7.841 7.841 7.525 0.316 RESID 12 (F): N 120.250 120.250 116.977 3.273 RESID 12 (F): HA 5.033 5.033 4.761 0.272 RESID 12 (F): CA 59.113 59.113 56.931 2.182 RESID 12 (F): CB 37.727 37.727 38.482 -0.755 RESID 12 (F): H 8.641 8.641 7.417 1.224 RESID 13 (K): N 123.680 123.680 121.930 1.750 RESID 13 (K): HA 4.038 4.038 4.042 -0.004 RESID 13 (K): CA 60.228 60.228 60.369 -0.141 RESID 13 (K): CB 32.020 32.020 32.266 -0.246 RESID 13 (K): H 9.273 9.273 8.525 0.748 RESID 14 (E): N 120.480 120.480 118.241 2.239 RESID 14 (E): HA 4.150 4.150 4.113 0.037 RESID 14 (E): CA 59.283 59.283 59.249 0.034 RESID 14 (E): CB 29.163 29.163 29.267 -0.104 RESID 14 (E): H 7.873 7.873 7.842 0.031 RESID 15 (A): N 122.590 122.590 122.329 0.261 RESID 15 (A): HA 4.285 4.285 4.205 0.080 RESID 15 (A): CA 55.370 55.370 54.855 0.515 RESID 15 (A): CB 18.190 18.190 18.544 -0.354 RESID 15 (A): H 8.045 8.045 7.803 0.242 RESID 16 (F): N 119.110 119.110 120.405 -1.295 RESID 16 (F): HA 3.314 3.314 3.991 -0.677 RESID 16 (F): CA 62.091 62.091 60.566 1.526 RESID 16 (F): CB 39.813 39.813 39.291 0.522 RESID 16 (F): H 8.804 8.804 8.363 0.441 RESID 17 (S): N 113.200 113.200 114.430 -1.230 RESID 17 (S): HA 4.139 4.139 3.983 0.156 RESID 17 (S): CA 61.542 61.542 61.306 0.236 RESID 17 (S): CB 63.424 63.424 63.303 0.120 RESID 17 (S): H 8.083 8.083 8.084 -0.001 RESID 18 (L): N 120.840 120.840 121.293 -0.453 RESID 18 (L): HA 3.981 3.981 3.993 -0.012 RESID 18 (L): CA 57.258 57.258 57.330 -0.072 RESID 18 (L): CB 41.565 41.565 42.014 -0.450 RESID 18 (L): H 7.436 7.436 7.313 0.123 RESID 19 (F): N 114.020 114.020 114.502 -0.482 RESID 19 (F): HA 4.237 4.237 4.154 0.083 RESID 19 (F): CA 59.258 59.258 60.063 -0.805 RESID 19 (F): CB 41.732 41.732 39.136 2.596 RESID 19 (F): H 7.180 7.180 7.381 -0.201 RESID 20 (D): N 117.440 117.440 117.996 -0.556 RESID 20 (D): HA 4.579 4.579 4.602 -0.023 RESID 20 (D): CA 52.295 52.295 53.116 -0.821 RESID 20 (D): CB 39.167 39.167 39.788 -0.621 RESID 20 (D): H 7.844 7.844 7.489 0.355 RESID 21 (K): N 124.410 124.410 124.626 -0.216 RESID 21 (K): HA 3.990 3.990 3.931 0.059 RESID 21 (K): CA 58.379 58.379 58.964 -0.585 RESID 21 (K): CB 32.623 32.623 32.542 0.081 RESID 21 (K): H 7.728 7.728 7.851 -0.123 RESID 22 (D): N 114.060 114.060 114.430 -0.370 RESID 22 (D): HA 4.625 4.625 4.444 0.181 RESID 22 (D): CA 52.921 52.921 54.145 -1.224 RESID 22 (D): CB 39.728 39.728 40.170 -0.442 RESID 22 (D): H 8.095 8.095 7.804 0.291 RESID 23 (G): N 109.390 109.390 108.296 1.094 RESID 23 (G): CA 47.250 47.250 45.924 1.326 RESID 23 (G): H 7.717 7.717 7.631 0.086 RESID 24 (D): N 120.860 120.860 120.896 -0.036 RESID 24 (D): HA 4.564 4.564 4.535 0.029 RESID 24 (D): CA 53.918 53.918 53.357 0.561 RESID 24 (D): CB 40.569 40.569 40.788 -0.218 RESID 24 (D): H 8.472 8.472 8.394 0.078 RESID 25 (G): N 113.090 113.090 108.863 4.227 RESID 25 (G): CA 45.542 45.542 45.720 -0.178 RESID 25 (G): H 10.619 10.619 8.470 2.150 RESID 26 (T): N 112.600 112.600 111.482 1.118 RESID 26 (T): HA 5.391 5.391 5.192 0.199 RESID 26 (T): CA 59.883 59.883 59.901 -0.018 RESID 26 (T): CB 72.786 72.786 72.070 0.716 RESID 26 (T): H 8.211 8.211 8.558 -0.347 RESID 27 (I): N 126.830 126.830 125.308 1.522 RESID 27 (I): HA 4.895 4.895 4.747 0.148 RESID 27 (I): CA 60.856 60.856 60.282 0.574 RESID 27 (I): CB 39.926 39.926 39.365 0.561 RESID 27 (I): H 9.876 9.876 8.473 1.403 RESID 28 (T): N 116.500 116.500 117.560 -1.060 RESID 28 (T): HA 4.811 4.811 4.959 -0.148 RESID 28 (T): CA 59.216 59.216 59.693 -0.477 RESID 28 (T): CB 72.541 72.541 71.225 1.316 RESID 28 (T): H 8.439 8.439 8.956 -0.517 RESID 29 (T): N 112.850 112.850 114.578 -1.728 RESID 29 (T): HA 3.807 3.807 3.874 -0.067 RESID 29 (T): CA 66.516 66.516 66.949 -0.433 RESID 29 (T): CB 68.018 68.018 68.856 -0.838 RESID 29 (T): H 9.238 9.238 8.808 0.430 RESID 30 (K): N 121.130 121.130 121.172 -0.042 RESID 30 (K): HA 4.170 4.170 3.988 0.182 RESID 30 (K): CA 59.377 59.377 59.651 -0.274 RESID 30 (K): CB 32.823 32.823 32.218 0.605 RESID 30 (K): H 7.688 7.688 8.364 -0.676 RESID 31 (E): N 121.920 121.920 119.939 1.981 RESID 31 (E): HA 4.062 4.062 4.028 0.034 RESID 31 (E): CA 59.579 59.579 59.235 0.344 RESID 31 (E): CB 29.837 29.837 29.623 0.214 RESID 31 (E): H 7.783 7.783 7.550 0.233 RESID 32 (L): N 120.570 120.570 120.590 -0.020 RESID 32 (L): HA 4.145 4.145 4.061 0.084 RESID 32 (L): CA 58.321 58.321 58.100 0.221 RESID 32 (L): CB 42.697 42.697 42.070 0.627 RESID 32 (L): H 8.705 8.705 8.078 0.627 RESID 33 (G): N 105.720 105.720 106.031 -0.311 RESID 33 (G): H 8.753 8.753 8.416 0.337 RESID 34 (T): N 118.370 118.370 119.098 -0.728 RESID 34 (T): HA 3.961 3.961 3.995 -0.034 RESID 34 (T): CA 67.097 67.097 66.610 0.487 RESID 34 (T): CB 68.869 68.869 68.452 0.417 RESID 34 (T): H 8.071 8.071 8.139 -0.068 RESID 35 (V): N 122.170 122.170 121.861 0.309 RESID 35 (V): HA 3.609 3.609 3.827 -0.218 RESID 35 (V): CA 66.538 66.538 65.250 1.288 RESID 35 (V): CB 31.589 31.589 31.923 -0.334 RESID 35 (V): H 7.738 7.738 7.600 0.138 RESID 36 (M): N 118.620 118.620 119.085 -0.465 RESID 36 (M): HA 4.043 4.043 4.093 -0.050 RESID 36 (M): CA 59.594 59.594 58.964 0.630 RESID 36 (M): CB 31.850 31.850 32.480 -0.630 RESID 36 (M): H 8.559 8.559 8.644 -0.085 RESID 37 (R): N 118.920 118.920 119.439 -0.519 RESID 37 (R): HA 4.798 4.798 4.032 0.766 RESID 37 (R): CA 59.518 59.518 59.522 -0.004 RESID 37 (R): CB 30.189 30.189 29.885 0.304 RESID 37 (R): H 8.638 8.638 8.722 -0.084 RESID 38 (S): N 119.000 119.000 115.031 3.969 RESID 38 (S): HA 4.420 4.420 4.238 0.182 RESID 38 (S): CA 61.682 61.682 60.892 0.790 RESID 38 (S): CB 62.890 62.890 62.677 0.213 RESID 38 (S): H 7.994 7.994 7.525 0.469 RESID 39 (L): N 120.790 120.790 121.232 -0.442 RESID 39 (L): HA 4.498 4.498 4.266 0.232 RESID 39 (L): CA 54.405 54.405 54.829 -0.424 RESID 39 (L): CB 41.979 41.979 41.853 0.126 RESID 39 (L): H 7.426 7.426 7.391 0.035 RESID 40 (G): N 106.830 106.830 106.231 0.599 RESID 40 (G): CA 45.713 45.713 45.529 0.184 RESID 40 (G): H 7.896 7.896 7.291 0.605 RESID 41 (Q): N 118.330 118.330 118.097 0.233 RESID 41 (Q): HA 4.503 4.503 4.459 0.044 RESID 41 (Q): CA 54.585 54.585 54.270 0.315 RESID 41 (Q): CB 30.591 30.591 31.539 -0.948 RESID 41 (Q): H 7.865 7.865 7.718 0.147 RESID 42 (N): N 116.490 116.490 117.852 -1.362 RESID 42 (N): HA 5.214 5.214 5.022 0.192 RESID 42 (N): CA 51.351 51.351 51.347 0.004 RESID 42 (N): CB 39.402 39.402 38.300 1.102 RESID 42 (N): H 8.771 8.771 8.454 0.317 RESID 43 (P): HA 4.779 4.779 4.708 0.071 RESID 43 (P): CA 62.475 62.475 62.678 -0.203 RESID 43 (P): CB 32.084 32.084 32.886 -0.802 RESID 44 (T): N 113.050 113.050 110.725 2.325 RESID 44 (T): HA 4.487 4.487 4.584 -0.097 RESID 44 (T): CA 60.565 60.565 60.079 0.486 RESID 44 (T): CB 71.260 71.260 71.873 -0.613 RESID 44 (T): H 8.808 8.808 8.012 0.796 RESID 45 (E): N 120.700 120.700 122.319 -1.619 RESID 45 (E): HA 4.001 4.001 3.945 0.056 RESID 45 (E): CA 60.082 60.082 59.934 0.148 RESID 45 (E): CB 29.129 29.129 28.992 0.137 RESID 45 (E): H 8.842 8.842 9.005 -0.163 RESID 46 (A): N 120.880 120.880 121.783 -0.903 RESID 46 (A): HA 4.125 4.125 4.091 0.034 RESID 46 (A): CA 55.125 55.125 55.342 -0.217 RESID 46 (A): CB 18.342 18.342 18.165 0.177 RESID 46 (A): H 8.305 8.305 8.389 -0.084 RESID 47 (E): N 118.780 118.780 119.795 -1.015 RESID 47 (E): HA 4.040 4.040 4.118 -0.078 RESID 47 (E): CA 59.144 59.144 59.073 0.071 RESID 47 (E): CB 29.886 29.886 29.588 0.298 RESID 47 (E): H 7.736 7.736 7.640 0.096 RESID 48 (L): N 120.120 120.120 119.952 0.168 RESID 48 (L): HA 4.079 4.079 4.026 0.053 RESID 48 (L): CA 57.955 57.955 57.869 0.086 RESID 48 (L): CB 42.516 42.516 41.745 0.771 RESID 48 (L): H 8.169 8.169 7.962 0.207 RESID 49 (Q): N 118.390 118.390 119.306 -0.916 RESID 49 (Q): HA 3.849 3.849 3.963 -0.114 RESID 49 (Q): CA 58.676 58.676 59.133 -0.457 RESID 49 (Q): CB 28.341 28.341 28.240 0.101 RESID 49 (Q): H 8.235 8.235 8.490 -0.255 RESID 50 (D): N 120.090 120.090 120.619 -0.529 RESID 50 (D): HA 4.439 4.439 4.358 0.081 RESID 50 (D): CA 57.643 57.643 57.040 0.603 RESID 50 (D): CB 40.366 40.366 40.414 -0.048 RESID 50 (D): H 8.164 8.164 8.149 0.015 RESID 51 (M): N 119.330 119.330 119.151 0.179 RESID 51 (M): HA 4.021 4.021 3.978 0.043 RESID 51 (M): CA 59.332 59.332 59.802 -0.470 RESID 51 (M): CB 33.713 33.713 32.895 0.819 RESID 51 (M): H 7.909 7.909 7.858 0.051 RESID 52 (I): N 118.080 118.080 118.614 -0.534 RESID 52 (I): HA 3.581 3.581 3.679 -0.098 RESID 52 (I): CA 64.476 64.476 64.726 -0.250 RESID 52 (I): CB 37.177 37.177 37.015 0.162 RESID 52 (I): H 7.767 7.767 7.823 -0.056 RESID 53 (N): N 117.980 117.980 118.306 -0.326 RESID 53 (N): HA 4.417 4.417 4.441 -0.024 RESID 53 (N): CA 55.988 55.988 56.212 -0.224 RESID 53 (N): CB 38.211 38.211 38.075 0.136 RESID 53 (N): H 8.669 8.669 8.616 0.053 RESID 54 (E): N 116.350 116.350 118.852 -2.502 RESID 54 (E): HA 4.066 4.066 4.114 -0.048 RESID 54 (E): CA 58.930 58.930 58.544 0.386 RESID 54 (E): CB 30.404 30.404 30.197 0.207 RESID 54 (E): H 7.566 7.566 7.697 -0.131 RESID 55 (V): N 110.520 110.520 116.397 -5.877 RESID 55 (V): HA 4.366 4.366 4.248 0.118 RESID 55 (V): CA 61.089 61.089 60.875 0.214 RESID 55 (V): CB 33.088 33.088 33.312 -0.224 RESID 55 (V): H 7.242 7.242 7.645 -0.403 RESID 56 (D): N 121.390 121.390 121.265 0.125 RESID 56 (D): HA 4.582 4.582 4.714 -0.132 RESID 56 (D): CA 53.916 53.916 53.309 0.607 RESID 56 (D): CB 40.588 40.588 40.348 0.240 RESID 56 (D): H 7.749 7.749 7.580 0.169 RESID 57 (A): N 131.640 131.640 129.451 2.189 RESID 57 (A): HA 4.247 4.247 4.328 -0.081 RESID 57 (A): CA 54.341 54.341 53.619 0.722 RESID 57 (A): CB 19.800 19.800 19.880 -0.080 RESID 57 (A): H 8.323 8.323 8.023 0.300 RESID 58 (D): N 114.000 114.000 116.914 -2.914 RESID 58 (D): HA 4.682 4.682 4.585 0.097 RESID 58 (D): CA 52.705 52.705 53.456 -0.751 RESID 58 (D): CB 39.931 39.931 40.709 -0.778 RESID 58 (D): H 8.240 8.240 8.060 0.180 RESID 59 (G): N 108.660 108.660 108.599 0.061 RESID 59 (G): CA 47.306 47.306 45.960 1.346 RESID 59 (G): H 7.635 7.635 8.712 -1.077 RESID 60 (N): N 118.730 118.730 119.461 -0.731 RESID 60 (N): HA 4.658 4.658 4.741 -0.083 RESID 60 (N): CA 52.805 52.805 52.027 0.778 RESID 60 (N): CB 37.716 37.716 38.588 -0.872 RESID 60 (N): H 8.184 8.184 9.001 -0.817 RESID 61 (G): N 113.430 113.430 108.985 4.445 RESID 61 (G): CA 45.753 45.753 46.075 -0.322 RESID 61 (G): H 10.605 10.605 8.242 2.363 RESID 62 (T): N 108.750 108.750 109.551 -0.801 RESID 62 (T): HA 4.874 4.874 4.875 -0.001 RESID 62 (T): CA 59.541 59.541 59.612 -0.071 RESID 62 (T): CB 72.168 72.168 72.666 -0.498 RESID 62 (T): H 7.699 7.699 8.267 -0.568 RESID 63 (I): N 123.510 123.510 123.229 0.281 RESID 63 (I): HA 5.160 5.160 4.707 0.453 RESID 63 (I): CA 59.959 59.959 60.426 -0.467 RESID 63 (I): CB 39.836 39.836 39.598 0.238 RESID 63 (I): H 8.823 8.823 8.096 0.727 RESID 64 (D): N 128.370 128.370 128.122 0.248 RESID 64 (D): HA 5.463 5.463 5.114 0.349 RESID 64 (D): CA 52.257 52.257 53.270 -1.014 RESID 64 (D): CB 42.416 42.416 42.395 0.021 RESID 64 (D): H 8.946 8.946 8.209 0.737 RESID 65 (F): N 118.870 118.870 124.065 -5.195 RESID 65 (F): HA 4.028 4.028 3.693 0.335 RESID 65 (F): CA 63.404 63.404 62.582 0.822 RESID 65 (F): CB 36.123 36.123 36.664 -0.541 RESID 65 (F): H 9.000 9.000 8.695 0.305 RESID 66 (P): HA 3.918 3.918 3.570 0.348 RESID 66 (P): CA 66.799 66.799 65.802 0.997 RESID 66 (P): CB 30.789 30.789 30.732 0.057 RESID 67 (E): N 117.930 117.930 119.092 -1.162 RESID 67 (E): HA 4.088 4.088 3.959 0.129 RESID 67 (E): CA 58.965 58.965 59.308 -0.343 RESID 67 (E): CB 29.677 29.677 29.201 0.476 RESID 67 (E): H 8.185 8.185 7.726 0.459 RESID 68 (F): N 123.830 123.830 121.315 2.515 RESID 68 (F): HA 3.957 3.957 4.186 -0.229 RESID 68 (F): CA 61.439 61.439 60.826 0.613 RESID 68 (F): CB 40.429 40.429 39.159 1.270 RESID 68 (F): H 8.794 8.794 8.147 0.647 RESID 69 (L): N 119.410 119.410 119.303 0.107 RESID 69 (L): HA 3.394 3.394 3.526 -0.132 RESID 69 (L): CA 58.042 58.042 57.863 0.179 RESID 69 (L): CB 41.246 41.246 41.134 0.112 RESID 69 (L): H 8.662 8.662 8.287 0.375 RESID 70 (T): N 115.700 115.700 115.324 0.376 RESID 70 (T): HA 3.783 3.783 3.794 -0.011 RESID 70 (T): CA 66.623 66.623 66.468 0.155 RESID 70 (T): CB 68.592 68.592 68.217 0.375 RESID 70 (T): H 7.744 7.744 7.687 0.057 RESID 71 (M): N 121.350 121.350 121.302 0.048 RESID 71 (M): HA 3.889 3.889 3.987 -0.098 RESID 71 (M): CA 58.859 58.859 59.162 -0.303 RESID 71 (M): CB 32.676 32.676 32.468 0.208 RESID 71 (M): H 7.622 7.622 7.371 0.251 RESID 72 (M): N 117.390 117.390 116.531 0.859 RESID 72 (M): HA 3.973 3.973 3.942 0.031 RESID 72 (M): CA 56.030 56.030 57.354 -1.324 RESID 72 (M): CB 30.934 30.934 31.221 -0.287 RESID 72 (M): H 8.066 8.066 7.429 0.637 RESID 73 (A): N 121.670 121.670 120.474 1.196 RESID 73 (A): HA 4.103 4.103 4.107 -0.004 RESID 73 (A): CA 54.517 54.517 54.353 0.164 RESID 73 (A): CB 18.381 18.381 18.308 0.073 RESID 73 (A): H 8.276 8.276 7.714 0.562 RESID 74 (R): N 117.220 117.220 119.699 -2.479 RESID 74 (R): HA 4.113 4.113 3.956 0.157 RESID 74 (R): CA 58.327 58.327 59.189 -0.862 RESID 74 (R): CB 30.378 30.378 29.806 0.572 RESID 74 (R): H 7.539 7.539 7.935 -0.396 RESID 75 (K): N 119.120 119.120 118.839 0.281 RESID 75 (K): HA 4.261 4.261 4.147 0.114 RESID 75 (K): CA 56.990 56.990 58.914 -1.924 RESID 75 (K): CB 32.412 32.412 31.971 0.441 RESID 75 (K): H 7.833 7.833 7.369 0.465 RESID 76 (M): N 118.860 118.860 117.335 1.525 RESID 76 (M): HA 4.370 4.370 4.298 0.072 RESID 76 (M): CA 56.700 56.700 57.872 -1.172 RESID 76 (M): CB 32.981 32.981 32.777 0.204 RESID 76 (M): H 8.000 8.000 7.717 0.283 RESID 77 (K): N 120.200 120.200 117.810 2.390 RESID 77 (K): HA 4.352 4.352 4.223 0.129 RESID 77 (K): CA 56.709 56.709 57.931 -1.222 RESID 77 (K): CB 33.138 33.138 33.854 -0.716 RESID 77 (K): H 7.866 7.866 8.013 -0.147 RESID 78 (D): N 121.430 121.430 116.119 5.311 RESID 78 (D): HA 4.691 4.691 4.869 -0.178 RESID 78 (D): CA 54.771 54.771 52.651 2.120 RESID 78 (D): CB 41.222 41.222 44.362 -3.140 RESID 78 (D): H 8.250 8.250 8.148 0.102 RESID 79 (T): N 114.390 114.390 110.281 4.109 RESID 79 (T): HA 4.337 4.337 4.663 -0.326 RESID 79 (T): CA 62.349 62.349 61.040 1.309 RESID 79 (T): CB 69.875 69.875 69.229 0.646 RESID 79 (T): H 8.093 8.093 8.140 -0.047 RESID 80 (D): N 123.460 123.460 123.123 0.337 RESID 80 (D): HA 4.721 4.721 4.488 0.233 RESID 80 (D): CA 54.655 54.655 56.058 -1.403 RESID 80 (D): CB 41.416 41.416 40.505 0.911 RESID 80 (D): H 8.455 8.455 8.710 -0.255 RESID 81 (S): N 117.440 117.440 114.336 3.104 RESID 81 (S): HA 4.455 4.455 4.543 -0.088 RESID 81 (S): CA 59.571 59.571 59.073 0.498 RESID 81 (S): CB 63.825 63.825 62.877 0.948 RESID 81 (S): H 8.505 8.505 8.190 0.315 RESID 82 (E): N 122.380 122.380 122.973 -0.593 RESID 82 (E): HA 4.185 4.185 3.939 0.246 RESID 82 (E): CA 58.800 58.800 59.816 -1.016 RESID 82 (E): CB 29.660 29.660 29.439 0.221 RESID 82 (E): H 8.508 8.508 7.796 0.712 RESID 83 (E): N 119.670 119.670 119.083 0.587 RESID 83 (E): HA 4.085 4.085 4.012 0.073 RESID 83 (E): CA 59.576 59.576 59.743 -0.167 RESID 83 (E): CB 29.410 29.410 29.464 -0.054 RESID 83 (E): H 8.297 8.297 7.784 0.513 RESID 84 (E): N 118.700 118.700 118.907 -0.207 RESID 84 (E): HA 4.135 4.135 4.177 -0.042 RESID 84 (E): CA 59.523 59.523 59.377 0.146 RESID 84 (E): CB 29.607 29.607 29.230 0.377 RESID 84 (E): H 8.218 8.218 8.332 -0.114 RESID 85 (I): N 121.500 121.500 120.776 0.724 RESID 85 (I): HA 3.981 3.981 3.726 0.255 RESID 85 (I): CA 64.941 64.941 65.332 -0.391 RESID 85 (I): CB 37.484 37.484 37.669 -0.185 RESID 85 (I): H 7.980 7.980 8.213 -0.233 RESID 86 (R): N 121.710 121.710 118.268 3.442 RESID 86 (R): HA 4.186 4.186 4.385 -0.199 RESID 86 (R): CA 60.202 60.202 59.497 0.705 RESID 86 (R): CB 30.026 30.026 30.066 -0.040 RESID 86 (R): H 8.471 8.471 7.940 0.531 RESID 87 (E): N 118.710 118.710 120.933 -2.223 RESID 87 (E): HA 4.179 4.179 4.167 0.012 RESID 87 (E): CA 58.995 58.995 59.369 -0.374 RESID 87 (E): CB 29.201 29.201 29.657 -0.456 RESID 87 (E): H 8.211 8.211 7.725 0.486 RESID 88 (A): N 121.910 121.910 121.243 0.667 RESID 88 (A): HA 4.180 4.180 4.234 -0.054 RESID 88 (A): CA 55.275 55.275 55.117 0.158 RESID 88 (A): CB 17.936 17.936 18.426 -0.490 RESID 88 (A): H 8.037 8.037 8.261 -0.224 RESID 89 (F): N 118.790 118.790 119.581 -0.791 RESID 89 (F): HA 3.188 3.188 3.740 -0.552 RESID 89 (F): CA 62.283 62.283 61.345 0.938 RESID 89 (F): CB 39.238 39.238 38.993 0.245 RESID 89 (F): H 8.623 8.623 7.942 0.681 RESID 90 (R): N 115.890 115.890 119.513 -3.623 RESID 90 (R): HA 3.906 3.906 4.140 -0.234 RESID 90 (R): CA 58.950 58.950 59.616 -0.666 RESID 90 (R): CB 30.414 30.414 30.079 0.335 RESID 90 (R): H 7.775 7.775 7.957 -0.182 RESID 91 (V): N 118.320 118.320 117.939 0.381 RESID 91 (V): HA 3.515 3.515 3.789 -0.274 RESID 91 (V): CA 65.726 65.726 64.899 0.827 RESID 91 (V): CB 31.579 31.579 31.745 -0.166 RESID 91 (V): H 7.538 7.538 7.334 0.204 RESID 92 (F): N 115.750 115.750 117.197 -1.447 RESID 92 (F): HA 4.247 4.247 4.147 0.100 RESID 92 (F): CA 60.241 60.241 60.984 -0.743 RESID 92 (F): CB 40.951 40.951 39.252 1.700 RESID 92 (F): H 7.381 7.381 8.023 -0.642 RESID 93 (D): N 116.590 116.590 118.151 -1.561 RESID 93 (D): HA 4.590 4.590 4.764 -0.174 RESID 93 (D): CA 52.466 52.466 53.030 -0.564 RESID 93 (D): CB 38.478 38.478 39.763 -1.285 RESID 93 (D): H 7.900 7.900 7.822 0.078 RESID 94 (K): N 126.160 126.160 125.044 1.116 RESID 94 (K): HA 3.945 3.945 4.010 -0.065 RESID 94 (K): CA 59.072 59.072 58.597 0.475 RESID 94 (K): CB 32.589 32.589 32.743 -0.154 RESID 94 (K): H 7.790 7.790 7.922 -0.132 RESID 95 (D): N 114.060 114.060 116.476 -2.416 RESID 95 (D): HA 4.579 4.579 4.487 0.092 RESID 95 (D): CA 53.120 53.120 54.895 -1.775 RESID 95 (D): CB 40.043 40.043 40.646 -0.603 RESID 95 (D): H 8.237 8.237 9.015 -0.778 RESID 96 (G): N 109.410 109.410 107.866 1.544 RESID 96 (G): CA 47.263 47.263 45.834 1.429 RESID 96 (G): H 7.839 7.839 8.459 -0.620 RESID 97 (N): N 119.630 119.630 120.326 -0.696 RESID 97 (N): HA 4.659 4.659 4.657 0.002 RESID 97 (N): CA 52.681 52.681 52.840 -0.159 RESID 97 (N): CB 38.311 38.311 38.764 -0.453 RESID 97 (N): H 8.377 8.377 8.390 -0.013 RESID 98 (G): N 112.970 112.970 107.608 5.362 RESID 98 (G): CA 45.183 45.183 45.489 -0.306 RESID 98 (G): H 10.687 10.687 8.526 2.161 RESID 99 (Y): N 116.080 116.080 117.896 -1.816 RESID 99 (Y): HA 5.065 5.065 5.131 -0.066 RESID 99 (Y): CA 56.198 56.198 56.703 -0.505 RESID 99 (Y): CB 43.110 43.110 41.939 1.171 RESID 99 (Y): H 7.671 7.671 8.234 -0.563 RESID 100 (I): N 127.320 127.320 123.520 3.800 RESID 100 (I): HA 4.780 4.780 4.718 0.062 RESID 100 (I): CA 60.731 60.731 60.318 0.413 RESID 100 (I): CB 39.050 39.050 39.447 -0.397 RESID 100 (I): H 10.163 10.163 8.642 1.521 RESID 101 (S): N 123.810 123.810 122.701 1.109 RESID 101 (S): HA 4.898 4.898 4.885 0.013 RESID 101 (S): CA 55.840 55.840 56.304 -0.464 RESID 101 (S): CB 66.799 66.799 66.394 0.405 RESID 101 (S): H 8.970 8.970 8.224 0.746 RESID 102 (A): N 123.130 123.130 124.390 -1.260 RESID 102 (A): HA 3.927 3.927 3.983 -0.056 RESID 102 (A): CA 56.023 56.023 55.134 0.889 RESID 102 (A): CB 18.139 18.139 18.079 0.060 RESID 102 (A): H 9.269 9.269 8.865 0.404 RESID 103 (A): N 118.460 118.460 120.587 -2.127 RESID 103 (A): HA 4.058 4.058 3.951 0.107 RESID 103 (A): CA 55.250 55.250 54.842 0.408 RESID 103 (A): CB 18.492 18.492 18.305 0.187 RESID 103 (A): H 8.294 8.294 8.512 -0.218 RESID 104 (E): N 120.070 120.070 119.085 0.985 RESID 104 (E): HA 4.073 4.073 4.013 0.060 RESID 104 (E): CA 59.567 59.567 59.099 0.468 RESID 104 (E): CB 29.262 29.262 29.508 -0.246 RESID 104 (E): H 7.939 7.939 7.699 0.240 RESID 105 (L): N 120.990 120.990 120.027 0.963 RESID 105 (L): HA 4.133 4.133 4.108 0.025 RESID 105 (L): CA 58.618 58.618 58.499 0.119 RESID 105 (L): CB 42.210 42.210 41.984 0.226 RESID 105 (L): H 8.534 8.534 7.611 0.923 RESID 106 (R): N 117.580 117.580 118.709 -1.129 RESID 106 (R): HA 3.832 3.832 3.912 -0.080 RESID 106 (R): CA 60.041 60.041 59.411 0.630 RESID 106 (R): CB 30.648 30.648 30.162 0.486 RESID 106 (R): H 8.667 8.667 7.807 0.860 RESID 107 (H): N 118.880 118.880 118.366 0.514 RESID 107 (H): HA 4.338 4.338 4.288 0.050 RESID 107 (H): CA 59.771 59.771 59.184 0.587 RESID 107 (H): CB 30.491 30.491 29.668 0.823 RESID 107 (H): H 8.071 8.071 7.716 0.355 RESID 108 (V): N 119.170 119.170 119.047 0.123 RESID 108 (V): HA 3.556 3.556 3.331 0.225 RESID 108 (V): CA 66.580 66.580 66.464 0.116 RESID 108 (V): CB 31.920 31.920 31.615 0.305 RESID 108 (V): H 8.107 8.107 7.598 0.509 RESID 109 (M): N 116.290 116.290 118.139 -1.849 RESID 109 (M): HA 4.326 4.326 4.054 0.272 RESID 109 (M): CA 57.824 57.824 59.526 -1.702 RESID 109 (M): CB 31.052 31.052 32.455 -1.403 RESID 109 (M): H 8.280 8.280 8.204 0.076 RESID 110 (T): N 115.190 115.190 115.968 -0.778 RESID 110 (T): HA 4.166 4.166 3.823 0.343 RESID 110 (T): CA 66.182 66.182 66.801 -0.619 RESID 110 (T): CB 68.951 68.951 68.540 0.411 RESID 110 (T): H 8.244 8.244 7.995 0.249 RESID 111 (N): N 122.310 122.310 119.604 2.706 RESID 111 (N): HA 4.502 4.502 4.534 -0.032 RESID 111 (N): CA 55.931 55.931 55.472 0.459 RESID 111 (N): CB 38.585 38.585 38.361 0.224 RESID 111 (N): H 7.904 7.904 7.690 0.214 RESID 112 (L): N 118.850 118.850 117.536 1.314 RESID 112 (L): HA 4.354 4.354 4.489 -0.135 RESID 112 (L): CA 55.274 55.274 55.288 -0.014 RESID 112 (L): CB 42.218 42.218 42.616 -0.398 RESID 112 (L): H 7.873 7.873 8.060 -0.187 RESID 113 (G): N 106.700 106.700 107.606 -0.906 RESID 113 (G): CA 45.596 45.596 45.517 0.079 RESID 113 (G): H 7.844 7.844 8.039 -0.195 RESID 114 (E): N 120.140 120.140 117.974 2.166 RESID 114 (E): HA 4.459 4.459 4.425 0.034 RESID 114 (E): CA 55.046 55.046 55.243 -0.197 RESID 114 (E): CB 30.469 30.469 31.379 -0.910 RESID 114 (E): H 7.946 7.946 8.070 -0.124 RESID 115 (K): N 124.130 124.130 121.693 2.437 RESID 115 (K): HA 4.394 4.394 4.158 0.236 RESID 115 (K): CA 55.794 55.794 57.112 -1.318 RESID 115 (K): CB 32.191 32.191 32.845 -0.654 RESID 115 (K): H 8.646 8.646 8.365 0.281 RESID 116 (L): N 124.840 124.840 126.459 -1.619 RESID 116 (L): HA 4.793 4.793 4.742 0.051 RESID 116 (L): CA 54.127 54.127 53.392 0.735 RESID 116 (L): CB 44.934 44.934 44.194 0.739 RESID 116 (L): H 8.097 8.097 8.108 -0.011 RESID 117 (T): N 114.690 114.690 109.173 5.517 RESID 117 (T): HA 4.492 4.492 4.525 -0.033 RESID 117 (T): CA 60.751 60.751 60.601 0.150 RESID 117 (T): CB 71.303 71.303 71.011 0.292 RESID 117 (T): H 9.252 9.252 7.921 1.331 RESID 118 (D): N 121.130 121.130 122.714 -1.584 RESID 118 (D): HA 4.232 4.232 4.290 -0.058 RESID 118 (D): CA 58.080 58.080 57.633 0.447 RESID 118 (D): CB 39.870 39.870 40.642 -0.772 RESID 118 (D): H 8.936 8.936 8.897 0.039 RESID 119 (E): N 119.110 119.110 119.922 -0.812 RESID 119 (E): HA 4.117 4.117 3.974 0.143 RESID 119 (E): CA 60.043 60.043 59.453 0.590 RESID 119 (E): CB 29.135 29.135 29.539 -0.404 RESID 119 (E): H 8.715 8.715 8.612 0.103 RESID 120 (E): N 120.680 120.680 118.667 2.013 RESID 120 (E): HA 4.062 4.062 4.106 -0.044 RESID 120 (E): CA 59.138 59.138 59.169 -0.031 RESID 120 (E): CB 30.420 30.420 29.632 0.788 RESID 120 (E): H 7.809 7.809 7.615 0.194 RESID 121 (V): N 120.660 120.660 118.671 1.989 RESID 121 (V): HA 3.637 3.637 3.781 -0.144 RESID 121 (V): CA 67.003 67.003 65.232 1.771 RESID 121 (V): CB 31.463 31.463 31.268 0.195 RESID 121 (V): H 8.079 8.079 7.977 0.102 RESID 122 (D): N 119.590 119.590 120.919 -1.329 RESID 122 (D): HA 4.349 4.349 4.312 0.037 RESID 122 (D): CA 57.718 57.718 57.780 -0.062 RESID 122 (D): CB 40.593 40.593 40.779 -0.186 RESID 122 (D): H 8.124 8.124 8.599 -0.475 RESID 123 (E): N 119.760 119.760 119.479 0.281 RESID 123 (E): HA 4.051 4.051 3.997 0.054 RESID 123 (E): CA 59.144 59.144 59.083 0.061 RESID 123 (E): CB 29.161 29.161 29.528 -0.367 RESID 123 (E): H 8.034 8.034 7.927 0.107 RESID 124 (M): N 119.580 119.580 119.121 0.459 RESID 124 (M): HA 4.024 4.024 4.085 -0.061 RESID 124 (M): CA 59.353 59.353 59.598 -0.245 RESID 124 (M): CB 33.497 33.497 32.833 0.664 RESID 124 (M): H 7.871 7.871 7.335 0.536 RESID 125 (I): N 118.210 118.210 118.697 -0.487 RESID 125 (I): HA 3.524 3.524 3.649 -0.125 RESID 125 (I): CA 63.855 63.855 64.846 -0.991 RESID 125 (I): CB 36.457 36.457 37.207 -0.750 RESID 125 (I): H 7.953 7.953 7.612 0.341 RESID 126 (R): N 118.420 118.420 120.092 -1.672 RESID 126 (R): HA 4.038 4.038 3.975 0.063 RESID 126 (R): CA 59.809 59.809 59.769 0.040 RESID 126 (R): CB 30.311 30.311 30.058 0.253 RESID 126 (R): H 8.228 8.228 7.758 0.470 RESID 127 (E): N 115.830 115.830 118.595 -2.765 RESID 127 (E): HA 4.026 4.026 4.137 -0.111 RESID 127 (E): CA 58.489 58.489 58.727 -0.238 RESID 127 (E): CB 29.435 29.435 29.758 -0.323 RESID 127 (E): H 7.950 7.950 8.014 -0.064 RESID 128 (A): N 119.010 119.010 119.118 -0.108 RESID 128 (A): HA 4.444 4.444 4.356 0.088 RESID 128 (A): CA 52.125 52.125 52.017 0.108 RESID 128 (A): CB 21.322 21.322 19.641 1.681 RESID 128 (A): H 7.386 7.386 7.502 -0.116 RESID 129 (D): N 117.790 117.790 119.413 -1.623 RESID 129 (D): HA 4.516 4.516 4.660 -0.144 RESID 129 (D): CA 54.190 54.190 54.024 0.166 RESID 129 (D): CB 40.587 40.587 39.844 0.743 RESID 129 (D): H 7.913 7.913 7.677 0.236 RESID 130 (I): N 127.770 127.770 124.028 3.742 RESID 130 (I): HA 3.938 3.938 4.041 -0.103 RESID 130 (I): CA 63.431 63.431 62.710 0.721 RESID 130 (I): CB 38.748 38.748 38.509 0.239 RESID 130 (I): H 8.332 8.332 8.563 -0.231 RESID 131 (D): N 116.680 116.680 119.362 -2.682 RESID 131 (D): HA 4.493 4.493 4.509 -0.016 RESID 131 (D): CA 53.734 53.734 54.612 -0.878 RESID 131 (D): CB 40.062 40.062 41.268 -1.206 RESID 131 (D): H 8.371 8.371 9.173 -0.802 RESID 132 (G): N 108.680 108.680 108.989 -0.309 RESID 132 (G): CA 47.587 47.587 45.397 2.190 RESID 132 (G): H 7.636 7.636 8.108 -0.472 RESID 133 (D): N 120.930 120.930 120.837 0.093 RESID 133 (D): HA 4.530 4.530 4.529 0.001 RESID 133 (D): CA 53.845 53.845 53.488 0.357 RESID 133 (D): CB 40.322 40.322 40.896 -0.574 RESID 133 (D): H 8.378 8.378 8.612 -0.234 RESID 134 (G): N 112.990 112.990 108.583 4.407 RESID 134 (G): CA 45.855 45.855 45.388 0.467 RESID 134 (G): H 10.401 10.401 8.050 2.351 RESID 135 (Q): N 115.490 115.490 117.536 -2.046 RESID 135 (Q): HA 4.887 4.887 4.695 0.192 RESID 135 (Q): CA 53.289 53.289 54.138 -0.849 RESID 135 (Q): CB 32.515 32.515 32.674 -0.159 RESID 135 (Q): H 8.007 8.007 8.638 -0.631 RESID 136 (V): N 125.480 125.480 122.023 3.457 RESID 136 (V): HA 5.213 5.213 4.755 0.458 RESID 136 (V): CA 61.784 61.784 60.218 1.566 RESID 136 (V): CB 33.839 33.839 31.496 2.343 RESID 136 (V): H 9.167 9.167 8.071 1.096 RESID 137 (N): N 129.140 129.140 125.692 3.448 RESID 137 (N): HA 5.288 5.288 5.296 -0.008 RESID 137 (N): CA 51.176 51.176 50.964 0.212 RESID 137 (N): CB 38.446 38.446 40.235 -1.789 RESID 137 (N): H 9.576 9.576 8.001 1.575 RESID 138 (Y): N 118.600 118.600 120.874 -2.274 RESID 138 (Y): HA 3.456 3.456 4.169 -0.713 RESID 138 (Y): CA 62.842 62.842 63.637 -0.795 RESID 138 (Y): CB 37.805 37.805 37.992 -0.187 RESID 138 (Y): H 8.464 8.464 8.892 -0.428 RESID 139 (E): N 118.470 118.470 118.748 -0.278 RESID 139 (E): HA 3.686 3.686 4.002 -0.316 RESID 139 (E): CA 60.456 60.456 60.320 0.136 RESID 139 (E): CB 29.008 29.008 28.854 0.154 RESID 139 (E): H 8.152 8.152 8.918 -0.766 RESID 140 (E): N 119.970 119.970 120.119 -0.149 RESID 140 (E): HA 4.025 4.025 4.093 -0.068 RESID 140 (E): CA 58.655 58.655 59.022 -0.367 RESID 140 (E): CB 29.868 29.868 29.476 0.392 RESID 140 (E): H 8.815 8.815 8.198 0.617 RESID 141 (F): N 124.860 124.860 121.830 3.030 RESID 141 (F): HA 4.000 4.000 4.218 -0.218 RESID 141 (F): CA 61.733 61.733 61.342 0.391 RESID 141 (F): CB 40.089 40.089 39.218 0.871 RESID 141 (F): H 8.927 8.927 8.853 0.074 RESID 142 (V): N 119.400 119.400 119.044 0.356 RESID 142 (V): HA 3.152 3.152 3.480 -0.328 RESID 142 (V): CA 67.139 67.139 65.244 1.895 RESID 142 (V): CB 31.622 31.622 31.268 0.354 RESID 142 (V): H 8.635 8.635 8.489 0.146 RESID 143 (Q): N 118.420 118.420 118.064 0.356 RESID 143 (Q): HA 3.902 3.902 4.072 -0.170 RESID 143 (Q): CA 58.894 58.894 57.917 0.977 RESID 143 (Q): CB 28.186 28.186 28.660 -0.474 RESID 143 (Q): H 7.516 7.516 7.771 -0.255 RESID 144 (M): N 119.410 119.410 118.336 1.074 RESID 144 (M): HA 4.113 4.113 4.126 -0.013 RESID 144 (M): CA 58.360 58.360 58.503 -0.143 RESID 144 (M): CB 33.188 33.188 32.905 0.283 RESID 144 (M): H 7.867 7.867 8.334 -0.467 RESID 145 (M): N 114.770 114.770 112.715 2.055 RESID 145 (M): HA 4.263 4.263 4.466 -0.203 RESID 145 (M): CA 55.607 55.607 54.605 1.002 RESID 145 (M): CB 32.224 32.224 32.146 0.078 RESID 145 (M): H 7.796 7.796 7.453 0.343 RESID 146 (T): N 111.500 111.500 117.548 -6.048 RESID 146 (T): HA 4.325 4.325 4.304 0.021 RESID 146 (T): CA 62.420 62.420 62.068 0.352 RESID 146 (T): CB 70.327 70.327 67.038 3.289 RESID 146 (T): H 7.591 7.591 7.341 0.250 RESID 147 (A): N 127.110 127.110 124.737 2.373 RESID 147 (A): HA 4.319 4.319 4.609 -0.290 RESID 147 (A): CA 52.991 52.991 51.112 1.879 RESID 147 (A): CB 19.162 19.162 20.552 -1.389 RESID 147 (A): H 7.827 7.827 7.456 0.371 N HA C CA CB H RESID 3 (Q): 1.246 -0.138 ----- 0.628 -2.059 0.686 RESID 4 (L): 0.017 -0.084 ----- 0.015 0.684 -0.191 RESID 5 (T): -1.484 -0.073 ----- 0.309 -0.150 0.570 RESID 6 (E): -0.994 -0.050 ----- 0.497 -0.037 0.083 RESID 7 (E): 1.026 -0.002 ----- 1.052 0.203 0.102 RESID 8 (Q): 1.676 -0.156 ----- 0.484 0.881 0.334 RESID 9 (I): -0.208 0.117 ----- 1.317 0.322 0.902 RESID 10 (A): -0.372 0.226 ----- 0.257 0.204 0.456 RESID 11 (E): 0.443 0.119 ----- 0.266 -0.411 0.316 RESID 12 (F): 3.273 0.272 ----- 2.182 -0.755 1.224 RESID 13 (K): 1.750 -0.004 ----- -0.141 -0.246 0.748 RESID 14 (E): 2.239 0.037 ----- 0.034 -0.104 0.031 RESID 15 (A): 0.261 0.080 ----- 0.515 -0.354 0.242 RESID 16 (F): -1.295 -0.677 ----- 1.526 0.522 0.441 RESID 17 (S): -1.230 0.156 ----- 0.236 0.120 -0.001 RESID 18 (L): -0.453 -0.012 ----- -0.072 -0.450 0.123 RESID 19 (F): -0.482 0.083 ----- -0.805 2.596 -0.201 RESID 20 (D): -0.556 -0.023 ----- -0.821 -0.621 0.355 RESID 21 (K): -0.216 0.059 ----- -0.585 0.081 -0.123 RESID 22 (D): -0.370 0.181 ----- -1.224 -0.442 0.291 RESID 23 (G): 1.094 ----- ----- 1.326 ----- 0.086 RESID 24 (D): -0.036 0.029 ----- 0.561 -0.218 0.078 RESID 25 (G): 4.227 ----- ----- -0.178 ----- 2.150 RESID 26 (T): 1.118 0.199 ----- -0.018 0.716 -0.347 RESID 27 (I): 1.522 0.148 ----- 0.574 0.561 1.403 RESID 28 (T): -1.060 -0.148 ----- -0.477 1.316 -0.517 RESID 29 (T): -1.728 -0.067 ----- -0.433 -0.838 0.430 RESID 30 (K): -0.042 0.182 ----- -0.274 0.605 -0.676 RESID 31 (E): 1.981 0.034 ----- 0.344 0.214 0.233 RESID 32 (L): -0.020 0.084 ----- 0.221 0.627 0.627 RESID 33 (G): -0.311 ----- ----- ----- ----- 0.337 RESID 34 (T): -0.728 -0.034 ----- 0.487 0.417 -0.068 RESID 35 (V): 0.309 -0.218 ----- 1.288 -0.334 0.138 RESID 36 (M): -0.465 -0.050 ----- 0.630 -0.630 -0.085 RESID 37 (R): -0.519 0.766 ----- -0.004 0.304 -0.084 RESID 38 (S): 3.969 0.182 ----- 0.790 0.213 0.469 RESID 39 (L): -0.442 0.232 ----- -0.424 0.126 0.035 RESID 40 (G): 0.599 ----- ----- 0.184 ----- 0.605 RESID 41 (Q): 0.233 0.044 ----- 0.315 -0.948 0.147 RESID 42 (N): -1.362 0.192 ----- 0.004 1.102 0.317 RESID 43 (P): ----- 0.071 ----- -0.203 -0.802 ----- RESID 44 (T): 2.325 -0.097 ----- 0.486 -0.613 0.796 RESID 45 (E): -1.619 0.056 ----- 0.148 0.137 -0.163 RESID 46 (A): -0.903 0.034 ----- -0.217 0.177 -0.084 RESID 47 (E): -1.015 -0.078 ----- 0.071 0.298 0.096 RESID 48 (L): 0.168 0.053 ----- 0.086 0.771 0.207 RESID 49 (Q): -0.916 -0.114 ----- -0.457 0.101 -0.255 RESID 50 (D): -0.529 0.081 ----- 0.603 -0.048 0.015 RESID 51 (M): 0.179 0.043 ----- -0.470 0.819 0.051 RESID 52 (I): -0.534 -0.098 ----- -0.250 0.162 -0.056 RESID 53 (N): -0.326 -0.024 ----- -0.224 0.136 0.053 RESID 54 (E): -2.502 -0.048 ----- 0.386 0.207 -0.131 RESID 55 (V): -5.877 0.118 ----- 0.214 -0.224 -0.403 RESID 56 (D): 0.125 -0.132 ----- 0.607 0.240 0.169 RESID 57 (A): 2.189 -0.081 ----- 0.722 -0.080 0.300 RESID 58 (D): -2.914 0.097 ----- -0.751 -0.778 0.180 RESID 59 (G): 0.061 ----- ----- 1.346 ----- -1.077 RESID 60 (N): -0.731 -0.083 ----- 0.778 -0.872 -0.817 RESID 61 (G): 4.445 ----- ----- -0.322 ----- 2.363 RESID 62 (T): -0.801 -0.001 ----- -0.071 -0.498 -0.568 RESID 63 (I): 0.281 0.453 ----- -0.467 0.238 0.727 RESID 64 (D): 0.248 0.349 ----- -1.014 0.021 0.737 RESID 65 (F): -5.195 0.335 ----- 0.822 -0.541 0.305 RESID 66 (P): ----- 0.348 ----- 0.997 0.057 ----- RESID 67 (E): -1.162 0.129 ----- -0.343 0.476 0.459 RESID 68 (F): 2.515 -0.229 ----- 0.613 1.270 0.647 RESID 69 (L): 0.107 -0.132 ----- 0.179 0.112 0.375 RESID 70 (T): 0.376 -0.011 ----- 0.155 0.375 0.057 RESID 71 (M): 0.048 -0.098 ----- -0.303 0.208 0.251 RESID 72 (M): 0.859 0.031 ----- -1.324 -0.287 0.637 RESID 73 (A): 1.196 -0.004 ----- 0.164 0.073 0.562 RESID 74 (R): -2.479 0.157 ----- -0.862 0.572 -0.396 RESID 75 (K): 0.281 0.114 ----- -1.924 0.441 0.465 RESID 76 (M): 1.525 0.072 ----- -1.172 0.204 0.283 RESID 77 (K): 2.390 0.129 ----- -1.222 -0.716 -0.147 RESID 78 (D): 5.311 -0.178 ----- 2.120 -3.140 0.102 RESID 79 (T): 4.109 -0.326 ----- 1.309 0.646 -0.047 RESID 80 (D): 0.337 0.233 ----- -1.403 0.911 -0.255 RESID 81 (S): 3.104 -0.088 ----- 0.498 0.948 0.315 RESID 82 (E): -0.593 0.246 ----- -1.016 0.221 0.712 RESID 83 (E): 0.587 0.073 ----- -0.167 -0.054 0.513 RESID 84 (E): -0.207 -0.042 ----- 0.146 0.377 -0.114 RESID 85 (I): 0.724 0.255 ----- -0.391 -0.185 -0.233 RESID 86 (R): 3.442 -0.199 ----- 0.705 -0.040 0.531 RESID 87 (E): -2.223 0.012 ----- -0.374 -0.456 0.486 RESID 88 (A): 0.667 -0.054 ----- 0.158 -0.490 -0.224 RESID 89 (F): -0.791 -0.552 ----- 0.938 0.245 0.681 RESID 90 (R): -3.623 -0.234 ----- -0.666 0.335 -0.182 RESID 91 (V): 0.381 -0.274 ----- 0.827 -0.166 0.204 RESID 92 (F): -1.447 0.100 ----- -0.743 1.700 -0.642 RESID 93 (D): -1.561 -0.174 ----- -0.564 -1.285 0.078 RESID 94 (K): 1.116 -0.065 ----- 0.475 -0.154 -0.132 RESID 95 (D): -2.416 0.092 ----- -1.775 -0.603 -0.778 RESID 96 (G): 1.544 ----- ----- 1.429 ----- -0.620 RESID 97 (N): -0.696 0.002 ----- -0.159 -0.453 -0.013 RESID 98 (G): 5.362 ----- ----- -0.306 ----- 2.161 RESID 99 (Y): -1.816 -0.066 ----- -0.505 1.171 -0.563 RESID 100 (I): 3.800 0.062 ----- 0.413 -0.397 1.521 RESID 101 (S): 1.109 0.013 ----- -0.464 0.405 0.746 RESID 102 (A): -1.260 -0.056 ----- 0.889 0.060 0.404 RESID 103 (A): -2.127 0.107 ----- 0.408 0.187 -0.218 RESID 104 (E): 0.985 0.060 ----- 0.468 -0.246 0.240 RESID 105 (L): 0.963 0.025 ----- 0.119 0.226 0.923 RESID 106 (R): -1.129 -0.080 ----- 0.630 0.486 0.860 RESID 107 (H): 0.514 0.050 ----- 0.587 0.823 0.355 RESID 108 (V): 0.123 0.225 ----- 0.116 0.305 0.509 RESID 109 (M): -1.849 0.272 ----- -1.702 -1.403 0.076 RESID 110 (T): -0.778 0.343 ----- -0.619 0.411 0.249 RESID 111 (N): 2.706 -0.032 ----- 0.459 0.224 0.214 RESID 112 (L): 1.314 -0.135 ----- -0.014 -0.398 -0.187 RESID 113 (G): -0.906 ----- ----- 0.079 ----- -0.195 RESID 114 (E): 2.166 0.034 ----- -0.197 -0.910 -0.124 RESID 115 (K): 2.437 0.236 ----- -1.318 -0.654 0.281 RESID 116 (L): -1.619 0.051 ----- 0.735 0.739 -0.011 RESID 117 (T): 5.517 -0.033 ----- 0.150 0.292 1.331 RESID 118 (D): -1.584 -0.058 ----- 0.447 -0.772 0.039 RESID 119 (E): -0.812 0.143 ----- 0.590 -0.404 0.103 RESID 120 (E): 2.013 -0.044 ----- -0.031 0.788 0.194 RESID 121 (V): 1.989 -0.144 ----- 1.771 0.195 0.102 RESID 122 (D): -1.329 0.037 ----- -0.062 -0.186 -0.475 RESID 123 (E): 0.281 0.054 ----- 0.061 -0.367 0.107 RESID 124 (M): 0.459 -0.061 ----- -0.245 0.664 0.536 RESID 125 (I): -0.487 -0.125 ----- -0.991 -0.750 0.341 RESID 126 (R): -1.672 0.063 ----- 0.040 0.253 0.470 RESID 127 (E): -2.765 -0.111 ----- -0.238 -0.323 -0.064 RESID 128 (A): -0.108 0.088 ----- 0.108 1.681 -0.116 RESID 129 (D): -1.623 -0.144 ----- 0.166 0.743 0.236 RESID 130 (I): 3.742 -0.103 ----- 0.721 0.239 -0.231 RESID 131 (D): -2.682 -0.016 ----- -0.878 -1.206 -0.802 RESID 132 (G): -0.309 ----- ----- 2.190 ----- -0.472 RESID 133 (D): 0.093 0.001 ----- 0.357 -0.574 -0.234 RESID 134 (G): 4.407 ----- ----- 0.467 ----- 2.351 RESID 135 (Q): -2.046 0.192 ----- -0.849 -0.159 -0.631 RESID 136 (V): 3.457 0.458 ----- 1.566 2.343 1.096 RESID 137 (N): 3.448 -0.008 ----- 0.212 -1.789 1.575 RESID 138 (Y): -2.274 -0.713 ----- -0.795 -0.187 -0.428 RESID 139 (E): -0.278 -0.316 ----- 0.136 0.154 -0.766 RESID 140 (E): -0.149 -0.068 ----- -0.367 0.392 0.617 RESID 141 (F): 3.030 -0.218 ----- 0.391 0.871 0.074 RESID 142 (V): 0.356 -0.328 ----- 1.895 0.354 0.146 RESID 143 (Q): 0.356 -0.170 ----- 0.977 -0.474 -0.255 RESID 144 (M): 1.074 -0.013 ----- -0.143 0.283 -0.467 RESID 145 (M): 2.055 -0.203 ----- 1.002 0.078 0.343 RESID 146 (T): -6.048 0.021 ----- 0.352 3.289 0.250 RESID 147 (A): 2.373 -0.290 ----- 1.879 -1.389 0.371 DATA CS_STAT_INFO N RMS: 2.038 ppm Count: 143 Average Difference: -0.228 +/- 2.033 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 157 Average Difference: -0.029 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.791 ppm Count: 145 Average Difference: -0.134 +/- 0.782 ppm DATA CS_STAT_INFO CB RMS: 0.795 ppm Count: 135 Average Difference: -0.063 +/- 0.795 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 143 Average Difference: -0.212 +/- 0.583 ppm