For BMRB entry 19306: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): C 174.818 174.818 174.109 0.709 RESID 2 (S): CA 58.418 58.418 57.832 0.586 RESID 2 (S): CB 64.052 64.052 64.382 -0.330 RESID 3 (A): N 125.940 125.940 121.737 4.203 RESID 3 (A): C 177.844 177.844 176.562 1.282 RESID 3 (A): CA 52.489 52.489 53.356 -0.868 RESID 3 (A): CB 19.149 19.149 17.276 1.873 RESID 3 (A): H 8.433 8.433 8.607 -0.174 RESID 4 (A): N 123.556 123.556 119.073 4.483 RESID 4 (A): C 177.920 177.920 175.666 2.254 RESID 4 (A): CA 52.100 52.100 51.998 0.102 RESID 4 (A): CB 19.383 19.383 20.609 -1.226 RESID 4 (A): H 8.263 8.263 8.204 0.059 RESID 5 (D): N 120.523 120.523 117.539 2.984 RESID 5 (D): C 176.127 176.127 174.141 1.986 RESID 5 (D): CA 54.679 54.679 54.625 0.054 RESID 5 (D): CB 41.618 41.618 41.935 -0.317 RESID 5 (D): H 8.261 8.261 7.969 0.292 RESID 6 (L): N 121.097 121.097 124.940 -3.843 RESID 6 (L): C 176.291 176.291 174.335 1.956 RESID 6 (L): CA 54.140 54.140 54.805 -0.665 RESID 6 (L): CB 43.298 43.298 44.265 -0.967 RESID 6 (L): H 8.283 8.283 8.229 0.054 RESID 7 (E): N 121.518 121.518 122.962 -1.444 RESID 7 (E): C 176.537 176.537 175.500 1.037 RESID 7 (E): CA 54.411 54.411 53.802 0.609 RESID 7 (E): CB 33.355 33.355 32.327 1.028 RESID 7 (E): H 9.137 9.137 8.427 0.710 RESID 8 (L): N 117.214 117.214 125.331 -8.117 RESID 8 (L): C 178.166 178.166 175.828 2.338 RESID 8 (L): CA 53.556 53.556 54.787 -1.231 RESID 8 (L): CB 44.193 44.193 42.941 1.252 RESID 8 (L): H 8.295 8.295 8.137 0.158 RESID 9 (E): N 120.924 120.924 121.424 -0.500 RESID 9 (E): C 175.277 175.277 174.210 1.067 RESID 9 (E): CA 55.153 55.153 54.743 0.410 RESID 9 (E): CB 34.328 34.328 33.347 0.981 RESID 9 (E): H 8.667 8.667 8.558 0.109 RESID 10 (R): N 132.313 132.313 128.193 4.120 RESID 10 (R): C 175.970 175.970 175.090 0.880 RESID 10 (R): CA 59.205 59.205 57.687 1.518 RESID 10 (R): CB 28.592 28.592 30.935 -2.343 RESID 10 (R): H 9.451 9.451 7.903 1.548 RESID 11 (A): N 126.988 126.988 127.989 -1.001 RESID 11 (A): C 177.051 177.051 176.275 0.776 RESID 11 (A): CA 52.299 52.299 52.307 -0.008 RESID 11 (A): CB 23.608 23.608 22.014 1.595 RESID 11 (A): H 9.053 9.053 8.674 0.379 RESID 12 (A): N 116.145 116.145 120.311 -4.166 RESID 12 (A): C 175.963 175.963 175.050 0.913 RESID 12 (A): CA 51.944 51.944 51.394 0.550 RESID 12 (A): CB 22.415 22.415 20.755 1.660 RESID 12 (A): H 7.662 7.662 7.938 -0.276 RESID 13 (D): N 119.698 119.698 118.731 0.967 RESID 13 (D): C 176.304 176.304 175.589 0.715 RESID 13 (D): CA 54.141 54.141 52.118 2.023 RESID 13 (D): CB 41.541 41.541 43.085 -1.544 RESID 13 (D): H 8.554 8.554 8.506 0.048 RESID 14 (V): N 121.604 121.604 122.583 -0.979 RESID 14 (V): C 174.782 174.782 175.564 -0.782 RESID 14 (V): CA 63.357 63.357 62.520 0.837 RESID 14 (V): CB 29.899 29.899 30.717 -0.818 RESID 14 (V): H 8.957 8.957 8.351 0.606 RESID 15 (K): N 124.201 124.201 126.287 -2.086 RESID 15 (K): C 173.508 173.508 174.431 -0.923 RESID 15 (K): CA 54.779 54.779 54.634 0.145 RESID 15 (K): CB 34.011 34.011 35.507 -1.496 RESID 15 (K): H 6.963 6.963 7.691 -0.728 RESID 16 (W): N 123.000 123.000 123.870 -0.870 RESID 16 (W): C 176.334 176.334 175.417 0.917 RESID 16 (W): CA 57.322 57.322 58.465 -1.143 RESID 16 (W): CB 29.141 29.141 30.094 -0.953 RESID 16 (W): H 8.820 8.820 8.664 0.156 RESID 17 (E): N 132.074 132.074 126.658 5.416 RESID 17 (E): C 176.750 176.750 175.217 1.533 RESID 17 (E): CA 54.573 54.573 54.928 -0.354 RESID 17 (E): CB 30.077 30.077 31.800 -1.723 RESID 17 (E): H 9.214 9.214 8.042 1.172 RESID 18 (D): N 126.592 126.592 123.627 2.965 RESID 18 (D): C 177.312 177.312 177.057 0.255 RESID 18 (D): CA 56.970 56.970 55.926 1.044 RESID 18 (D): CB 41.184 41.184 40.333 0.851 RESID 18 (D): H 8.734 8.734 8.231 0.503 RESID 19 (Q): N 117.887 117.887 117.660 0.227 RESID 19 (Q): C 175.210 175.210 174.908 0.302 RESID 19 (Q): CA 55.079 55.079 54.240 0.839 RESID 19 (Q): CB 27.577 27.577 26.522 1.055 RESID 19 (Q): H 8.751 8.751 8.083 0.668 RESID 20 (A): N 123.133 123.133 122.982 0.151 RESID 20 (A): C 177.872 177.872 177.276 0.596 RESID 20 (A): CA 51.939 51.939 52.357 -0.418 RESID 20 (A): CB 20.176 20.176 19.496 0.680 RESID 20 (A): H 7.358 7.358 7.191 0.167 RESID 21 (E): N 121.158 121.158 125.543 -4.385 RESID 21 (E): C 174.814 174.814 175.244 -0.430 RESID 21 (E): CA 56.439 56.439 54.480 1.960 RESID 21 (E): CB 30.540 30.540 33.025 -2.485 RESID 21 (E): H 8.068 8.068 8.258 -0.190 RESID 22 (I): N 123.532 123.532 129.093 -5.561 RESID 22 (I): C 177.749 177.749 175.436 2.313 RESID 22 (I): CA 59.762 59.762 61.327 -1.565 RESID 22 (I): CB 38.823 38.823 37.833 0.990 RESID 22 (I): H 8.253 8.253 8.930 -0.677 RESID 23 (S): N 120.415 120.415 124.304 -3.889 RESID 23 (S): C 178.931 178.931 175.280 3.651 RESID 23 (S): CA 57.297 57.297 58.429 -1.132 RESID 23 (S): CB 65.028 65.028 65.464 -0.436 RESID 23 (S): H 8.826 8.826 8.374 0.452 RESID 24 (G): N 109.637 109.637 109.644 -0.007 RESID 24 (G): C 173.968 173.968 174.382 -0.414 RESID 24 (G): CA 44.986 44.986 45.089 -0.103 RESID 24 (G): H 8.344 8.344 7.559 0.785 RESID 25 (S): N 114.322 114.322 112.359 1.963 RESID 25 (S): C 173.083 173.083 173.775 -0.692 RESID 25 (S): CA 57.817 57.817 58.924 -1.107 RESID 25 (S): CB 64.378 64.378 62.078 2.300 RESID 25 (S): H 7.512 7.512 8.310 -0.798 RESID 26 (S): N 112.681 112.681 118.581 -5.900 RESID 26 (S): C 172.520 172.520 174.113 -1.593 RESID 26 (S): CA 54.532 54.532 58.644 -4.112 RESID 26 (S): CB 63.513 63.513 63.464 0.049 RESID 26 (S): H 8.390 8.390 7.531 0.859 RESID 27 (P): C 175.326 175.326 176.026 -0.700 RESID 27 (P): CA 62.891 62.891 64.253 -1.362 RESID 27 (P): CB 32.122 32.122 32.071 0.051 RESID 28 (I): N 117.805 117.805 117.469 0.336 RESID 28 (I): C 176.830 176.830 175.930 0.900 RESID 28 (I): CA 60.928 60.928 58.963 1.965 RESID 28 (I): CB 38.464 38.464 37.830 0.634 RESID 28 (I): H 8.068 8.068 7.797 0.271 RESID 29 (L): N 126.813 126.813 127.652 -0.839 RESID 29 (L): C 176.201 176.201 175.945 0.256 RESID 29 (L): CA 53.655 53.655 53.670 -0.015 RESID 29 (L): CB 46.154 46.154 45.155 0.999 RESID 29 (L): H 8.740 8.740 8.208 0.532 RESID 30 (S): N 118.818 118.818 115.747 3.071 RESID 30 (S): CA 58.364 58.364 57.618 0.746 RESID 30 (S): CB 63.522 63.522 63.480 0.042 RESID 30 (S): H 8.920 8.920 8.562 0.358 RESID 31 (I): N 119.416 119.416 124.763 -5.347 RESID 31 (I): C 176.112 176.112 175.786 0.326 RESID 31 (I): CA 58.478 58.478 60.377 -1.899 RESID 31 (I): CB 42.961 42.961 41.035 1.926 RESID 31 (I): H 8.291 8.291 7.942 0.349 RESID 32 (T): N 115.858 115.858 119.311 -3.453 RESID 32 (T): C 173.764 173.764 174.259 -0.495 RESID 32 (T): CA 60.786 60.786 61.214 -0.428 RESID 32 (T): CB 70.836 70.836 68.807 2.029 RESID 32 (T): H 8.908 8.908 8.554 0.354 RESID 33 (I): N 124.516 124.516 127.604 -3.088 RESID 33 (I): C 177.171 177.171 176.088 1.083 RESID 33 (I): CA 61.153 61.153 60.019 1.134 RESID 33 (I): CB 39.260 39.260 37.047 2.213 RESID 33 (I): H 8.623 8.623 8.566 0.057 RESID 34 (S): N 123.627 123.627 124.992 -1.365 RESID 34 (S): C 176.264 176.264 174.117 2.147 RESID 34 (S): CA 58.294 58.294 57.701 0.593 RESID 34 (S): CB 64.470 64.470 63.222 1.248 RESID 34 (S): H 8.832 8.832 8.328 0.504 RESID 35 (E): N 119.589 119.589 125.257 -5.668 RESID 35 (E): C 176.550 176.550 176.271 0.279 RESID 35 (E): CA 59.132 59.132 57.871 1.261 RESID 35 (E): CB 28.634 28.634 28.742 -0.108 RESID 35 (E): H 8.838 8.838 9.221 -0.383 RESID 36 (D): N 114.406 114.406 115.960 -1.554 RESID 36 (D): C 177.064 177.064 177.001 0.063 RESID 36 (D): CA 52.677 52.677 57.073 -4.396 RESID 36 (D): CB 39.890 39.890 39.477 0.413 RESID 36 (D): H 7.709 7.709 8.718 -1.009 RESID 37 (G): N 107.447 107.447 108.721 -1.274 RESID 37 (G): C 175.396 175.396 175.134 0.262 RESID 37 (G): CA 46.784 46.784 45.883 0.901 RESID 37 (G): H 8.064 8.064 8.156 -0.092 RESID 38 (S): N 116.895 116.895 116.970 -0.075 RESID 38 (S): C 174.769 174.769 173.416 1.353 RESID 38 (S): CA 58.731 58.731 57.323 1.408 RESID 38 (S): CB 63.539 63.539 65.364 -1.825 RESID 38 (S): H 8.033 8.033 7.985 0.048 RESID 39 (M): N 125.939 125.939 117.820 8.119 RESID 39 (M): C 176.098 176.098 174.696 1.402 RESID 39 (M): CA 55.144 55.144 54.391 0.753 RESID 39 (M): CB 34.528 34.528 36.624 -2.096 RESID 39 (M): H 9.170 9.170 8.387 0.783 RESID 40 (S): N 114.565 114.565 115.183 -0.618 RESID 40 (S): C 173.430 173.430 171.919 1.511 RESID 40 (S): CA 57.071 57.071 57.007 0.064 RESID 40 (S): CB 65.778 65.778 66.014 -0.236 RESID 40 (S): H 8.443 8.443 8.757 -0.314 RESID 41 (I): N 124.144 124.144 121.192 2.952 RESID 41 (I): C 177.097 177.097 176.479 0.618 RESID 41 (I): CA 62.405 62.405 59.568 2.837 RESID 41 (I): CB 37.829 37.829 40.726 -2.897 RESID 41 (I): H 8.910 8.910 8.410 0.500 RESID 42 (K): N 129.562 129.562 128.734 0.828 RESID 42 (K): C 176.844 176.844 175.453 1.391 RESID 42 (K): CA 57.101 57.101 56.610 0.491 RESID 42 (K): CB 32.713 32.713 31.256 1.457 RESID 42 (K): H 8.661 8.661 8.581 0.080 RESID 46 (E): H 8.296 8.296 8.684 -0.389 RESID 47 (E): N 122.151 122.151 124.695 -2.544 RESID 47 (E): C 177.260 177.260 175.671 1.589 RESID 47 (E): CA 56.772 56.772 56.159 0.613 RESID 47 (E): CB 29.912 29.912 28.600 1.312 RESID 47 (E): H 8.471 8.471 8.587 -0.116 RESID 48 (Q): N 121.644 121.644 122.649 -1.005 RESID 48 (Q): C 176.917 176.917 175.748 1.169 RESID 48 (Q): CA 55.839 55.839 56.426 -0.587 RESID 48 (Q): CB 29.274 29.274 27.942 1.332 RESID 48 (Q): H 8.486 8.486 8.237 0.249 RESID 49 (T): N 115.991 115.991 116.054 -0.063 RESID 49 (T): C 175.373 175.373 172.792 2.581 RESID 49 (T): CA 61.987 61.987 61.787 0.200 RESID 49 (T): CB 69.915 69.915 70.374 -0.459 RESID 49 (T): H 8.271 8.271 7.959 0.312 RESID 50 (L): N 124.864 124.864 123.395 1.469 RESID 50 (L): C 178.744 178.744 175.969 2.775 RESID 50 (L): CA 55.600 55.600 55.045 0.555 RESID 50 (L): CB 41.789 41.789 43.931 -2.142 RESID 50 (L): H 8.387 8.387 8.160 0.227 RESID 51 (G): N 109.791 109.791 105.588 4.203 RESID 51 (G): C 175.578 175.578 175.339 0.239 RESID 51 (G): CA 45.461 45.461 45.420 0.040 RESID 51 (G): H 8.442 8.442 8.053 0.389 RESID 54 (G): C 175.240 175.240 173.220 2.020 RESID 54 (G): CA 44.919 44.919 44.459 0.460 RESID 55 (S): N 115.566 115.566 115.582 -0.016 RESID 55 (S): C 176.034 176.034 175.217 0.817 RESID 55 (S): CA 58.579 58.579 57.699 0.880 RESID 55 (S): CB 63.944 63.944 62.460 1.484 RESID 55 (S): H 8.364 8.364 8.550 -0.186 RESID 56 (G): N 110.809 110.809 112.950 -2.141 RESID 56 (G): C 175.569 175.569 175.077 0.492 RESID 56 (G): CA 45.599 45.599 44.268 1.331 RESID 56 (G): H 8.533 8.533 8.141 0.392 RESID 59 (G): C 174.320 174.320 172.177 2.143 RESID 59 (G): CA 45.298 45.298 45.119 0.179 RESID 60 (E): N 121.154 121.154 118.961 2.193 RESID 60 (E): C 177.130 177.130 176.257 0.873 RESID 60 (E): CA 56.817 56.817 56.533 0.284 RESID 60 (E): CB 29.884 29.884 30.742 -0.858 RESID 60 (E): H 8.309 8.309 8.302 0.007 RESID 61 (F): N 120.679 120.679 119.213 1.466 RESID 61 (F): C 176.283 176.283 173.985 2.298 RESID 61 (F): CA 57.649 57.649 58.631 -0.982 RESID 61 (F): CB 39.121 39.121 37.671 1.450 RESID 61 (F): H 8.336 8.336 8.175 0.161 RESID 62 (A): N 126.042 126.042 123.912 2.130 RESID 62 (A): C 178.416 178.416 176.207 2.209 RESID 62 (A): CA 52.718 52.718 52.401 0.317 RESID 62 (A): CB 19.000 19.000 19.846 -0.846 RESID 62 (A): H 8.117 8.117 8.095 0.022 RESID 63 (G): N 107.177 107.177 106.688 0.489 RESID 63 (G): C 174.354 174.354 173.458 0.896 RESID 63 (G): CA 45.255 45.255 44.995 0.260 RESID 63 (G): H 7.633 7.633 8.056 -0.423 RESID 64 (V): N 119.038 119.038 117.771 1.267 RESID 64 (V): C 176.436 176.436 173.517 2.919 RESID 64 (V): CA 62.228 62.228 60.875 1.353 RESID 64 (V): CB 32.332 32.332 33.544 -1.212 RESID 64 (V): H 7.828 7.828 7.703 0.125 RESID 65 (L): N 125.286 125.286 113.660 11.626 RESID 65 (L): C 177.003 177.003 174.857 2.146 RESID 65 (L): CA 54.757 54.757 54.493 0.264 RESID 65 (L): CB 41.759 41.759 44.727 -2.968 RESID 65 (L): H 8.108 8.108 7.779 0.329 RESID 66 (W): N 121.659 121.659 117.716 3.943 RESID 66 (W): C 176.126 176.126 174.165 1.961 RESID 66 (W): CA 56.961 56.961 55.085 1.876 RESID 66 (W): CB 29.776 29.776 31.926 -2.150 RESID 66 (W): H 7.952 7.952 7.947 0.005 RESID 67 (D): N 121.666 121.666 119.833 1.833 RESID 67 (D): C 176.127 176.127 174.021 2.106 RESID 67 (D): CA 54.200 54.200 54.848 -0.648 RESID 67 (D): CB 41.457 41.457 41.654 -0.197 RESID 67 (D): H 8.266 8.266 8.619 -0.353 RESID 68 (V): N 121.036 121.036 117.841 3.195 RESID 68 (V): C 175.255 175.255 173.324 1.931 RESID 68 (V): CA 59.916 59.916 57.847 2.069 RESID 68 (V): CB 32.229 32.229 33.396 -1.167 RESID 68 (V): H 7.954 7.954 7.631 0.323 RESID 69 (P): C 177.494 177.494 176.674 0.820 RESID 69 (P): CA 63.246 63.246 62.315 0.931 RESID 69 (P): CB 31.634 31.634 31.762 -0.128 RESID 70 (S): N 117.420 117.420 118.054 -0.634 RESID 70 (S): C 172.881 172.881 173.051 -0.170 RESID 70 (S): CA 56.807 56.807 57.553 -0.746 RESID 70 (S): CB 63.403 63.403 63.128 0.275 RESID 70 (S): H 8.402 8.402 7.762 0.640 RESID 73 (P): C 177.762 177.762 175.990 1.772 RESID 73 (P): CA 63.000 63.000 62.684 0.316 RESID 73 (P): CB 31.595 31.595 31.087 0.508 RESID 74 (V): N 119.837 119.837 121.930 -2.093 RESID 74 (V): C 177.459 177.459 175.421 2.038 RESID 74 (V): CA 62.384 62.384 63.481 -1.097 RESID 74 (V): CB 32.410 32.410 30.662 1.748 RESID 74 (V): H 8.187 8.187 8.110 0.077 RESID 75 (G): N 112.072 112.072 110.359 1.713 RESID 75 (G): C 174.507 174.507 174.667 -0.160 RESID 75 (G): CA 45.145 45.145 45.319 -0.174 RESID 75 (G): H 8.430 8.430 8.410 0.020 RESID 76 (K): N 121.004 121.004 120.265 0.739 RESID 76 (K): C 177.041 177.041 176.939 0.102 RESID 76 (K): CA 56.142 56.142 57.857 -1.715 RESID 76 (K): CB 32.895 32.895 30.778 2.117 RESID 76 (K): H 8.207 8.207 8.635 -0.428 RESID 77 (A): N 124.982 124.982 123.606 1.376 RESID 77 (A): C 178.111 178.111 177.007 1.104 RESID 77 (A): CA 52.860 52.860 51.599 1.261 RESID 77 (A): CB 18.986 18.986 19.974 -0.988 RESID 77 (A): H 8.431 8.431 7.894 0.537 RESID 81 (D): N 119.416 119.416 118.366 1.050 RESID 81 (D): C 177.906 177.906 175.583 2.323 RESID 81 (D): CA 55.828 55.828 55.761 0.067 RESID 81 (D): CB 40.359 40.359 39.709 0.651 RESID 81 (D): H 7.783 7.783 8.346 -0.563 RESID 82 (G): N 107.560 107.560 107.412 0.148 RESID 82 (G): C 172.007 172.007 171.988 0.019 RESID 82 (G): CA 45.403 45.403 44.746 0.657 RESID 82 (G): H 8.798 8.798 8.445 0.353 RESID 83 (A): N 122.533 122.533 124.589 -2.056 RESID 83 (A): C 177.344 177.344 176.094 1.250 RESID 83 (A): CA 50.920 50.920 50.694 0.226 RESID 83 (A): CB 19.604 19.604 20.336 -0.732 RESID 83 (A): H 9.377 9.377 7.834 1.543 RESID 84 (Y): N 122.717 122.717 123.452 -0.735 RESID 84 (Y): C 175.579 175.579 176.383 -0.804 RESID 84 (Y): CA 57.131 57.131 55.088 2.043 RESID 84 (Y): CB 42.788 42.788 40.805 1.983 RESID 84 (Y): H 9.506 9.506 8.632 0.874 RESID 85 (R): N 116.594 116.594 122.019 -5.425 RESID 85 (R): C 175.587 175.587 175.189 0.398 RESID 85 (R): CA 55.330 55.330 56.298 -0.968 RESID 85 (R): CB 32.676 32.676 31.183 1.493 RESID 85 (R): H 9.170 9.170 8.938 0.232 RESID 86 (I): N 121.076 121.076 117.231 3.845 RESID 86 (I): C 176.096 176.096 174.085 2.011 RESID 86 (I): CA 61.131 61.131 59.176 1.955 RESID 86 (I): CB 38.654 38.654 42.121 -3.467 RESID 86 (I): H 8.816 8.816 8.621 0.195 RESID 87 (K): N 126.301 126.301 124.734 1.567 RESID 87 (K): C 174.688 174.688 174.357 0.331 RESID 87 (K): CA 54.547 54.547 55.561 -1.014 RESID 87 (K): CB 35.732 35.732 36.588 -0.856 RESID 87 (K): H 9.562 9.562 8.757 0.805 RESID 88 (Q): N 121.343 121.343 124.680 -3.337 RESID 88 (Q): C 176.135 176.135 173.955 2.180 RESID 88 (Q): CA 54.389 54.389 54.011 0.378 RESID 88 (Q): CB 32.781 32.781 32.877 -0.096 RESID 88 (Q): H 9.180 9.180 8.737 0.443 RESID 89 (K): N 131.180 131.180 124.431 6.749 RESID 89 (K): C 176.300 176.300 175.533 0.767 RESID 89 (K): CA 57.509 57.509 55.363 2.146 RESID 89 (K): CB 32.282 32.282 32.419 -0.136 RESID 89 (K): H 9.184 9.184 8.298 0.886 RESID 90 (G): N 115.574 115.574 112.238 3.336 RESID 90 (G): C 175.100 175.100 173.551 1.549 RESID 90 (G): CA 44.353 44.353 44.837 -0.484 RESID 90 (G): H 7.976 7.976 8.270 -0.294 RESID 91 (I): N 120.578 120.578 118.500 2.078 RESID 91 (I): C 176.607 176.607 175.426 1.181 RESID 91 (I): CA 58.446 58.446 64.338 -5.892 RESID 91 (I): CB 37.677 37.677 37.087 0.590 RESID 91 (I): H 8.412 8.412 8.447 -0.035 RESID 92 (L): N 118.690 118.690 122.530 -3.840 RESID 92 (L): C 177.453 177.453 176.167 1.286 RESID 92 (L): CA 54.556 54.556 53.889 0.667 RESID 92 (L): CB 41.478 41.478 43.051 -1.573 RESID 92 (L): H 8.300 8.300 8.020 0.280 RESID 93 (G): N 107.203 107.203 107.887 -0.684 RESID 93 (G): C 174.004 174.004 173.147 0.857 RESID 93 (G): CA 44.548 44.548 44.447 0.101 RESID 93 (G): H 7.405 7.405 7.541 -0.136 RESID 94 (Y): N 120.715 120.715 122.955 -2.240 RESID 94 (Y): C 177.338 177.338 175.651 1.687 RESID 94 (Y): CA 58.629 58.629 57.841 0.788 RESID 94 (Y): CB 40.670 40.670 37.491 3.179 RESID 94 (Y): H 8.964 8.964 8.447 0.517 RESID 95 (S): N 115.389 115.389 118.306 -2.917 RESID 95 (S): C 174.208 174.208 173.108 1.100 RESID 95 (S): CA 57.526 57.526 57.016 0.510 RESID 95 (S): CB 65.490 65.490 66.506 -1.016 RESID 95 (S): H 8.603 8.603 8.527 0.076 RESID 96 (Q): N 125.159 125.159 121.962 3.197 RESID 96 (Q): CA 56.214 56.214 55.194 1.020 RESID 96 (Q): CB 28.207 28.207 29.710 -1.503 RESID 96 (Q): H 9.368 9.368 8.695 0.673 RESID 97 (I): N 119.920 119.920 123.116 -3.196 RESID 97 (I): C 175.406 175.406 176.229 -0.823 RESID 97 (I): CA 60.743 60.743 62.376 -1.633 RESID 97 (I): CB 38.883 38.883 39.210 -0.327 RESID 97 (I): H 8.646 8.646 8.575 0.071 RESID 98 (G): N 107.772 107.772 107.600 0.172 RESID 98 (G): C 171.754 171.754 173.193 -1.439 RESID 98 (G): CA 46.304 46.304 45.032 1.272 RESID 98 (G): H 7.696 7.696 7.983 -0.287 RESID 99 (A): N 123.594 123.594 128.466 -4.872 RESID 99 (A): C 176.061 176.061 176.470 -0.409 RESID 99 (A): CA 50.975 50.975 50.588 0.387 RESID 99 (A): CB 23.502 23.502 20.591 2.911 RESID 99 (A): H 9.138 9.138 8.073 1.065 RESID 100 (G): N 104.159 104.159 110.510 -6.351 RESID 100 (G): C 173.928 173.928 172.247 1.681 RESID 100 (G): CA 46.905 46.905 44.312 2.593 RESID 100 (G): H 8.789 8.789 8.449 0.340 RESID 101 (V): N 115.725 115.725 126.349 -10.624 RESID 101 (V): C 175.575 175.575 174.087 1.488 RESID 101 (V): CA 59.960 59.960 60.519 -0.559 RESID 101 (V): CB 36.539 36.539 31.782 4.757 RESID 101 (V): H 8.390 8.390 8.046 0.344 RESID 102 (Y): N 134.432 134.432 130.228 4.204 RESID 102 (Y): C 175.713 175.713 173.460 2.253 RESID 102 (Y): CA 57.449 57.449 56.057 1.392 RESID 102 (Y): CB 41.243 41.243 41.911 -0.668 RESID 102 (Y): H 10.090 10.090 8.635 1.455 RESID 103 (K): N 127.768 127.768 128.203 -0.435 RESID 103 (K): C 175.474 175.474 176.223 -0.749 RESID 103 (K): CA 56.447 56.447 55.365 1.082 RESID 103 (K): CB 36.408 36.408 34.989 1.419 RESID 103 (K): H 8.975 8.975 8.407 0.568 RESID 104 (E): N 126.073 126.073 122.048 4.025 RESID 104 (E): C 177.314 177.314 176.716 0.598 RESID 104 (E): CA 56.763 56.763 58.664 -1.901 RESID 104 (E): CB 27.964 27.964 28.748 -0.784 RESID 104 (E): H 9.303 9.303 9.252 0.051 RESID 105 (G): N 104.651 104.651 105.234 -0.583 RESID 105 (G): C 174.420 174.420 172.845 1.575 RESID 105 (G): CA 45.847 45.847 45.019 0.828 RESID 105 (G): H 8.586 8.586 8.159 0.427 RESID 106 (T): N 117.019 117.019 117.441 -0.422 RESID 106 (T): C 172.846 172.846 172.175 0.671 RESID 106 (T): CA 60.955 60.955 60.219 0.736 RESID 106 (T): CB 71.878 71.878 70.549 1.329 RESID 106 (T): H 7.478 7.478 7.606 -0.128 RESID 107 (F): N 126.127 126.127 130.989 -4.862 RESID 107 (F): C 173.267 173.267 173.620 -0.353 RESID 107 (F): CA 57.375 57.375 56.602 0.773 RESID 107 (F): CB 40.046 40.046 41.249 -1.203 RESID 107 (F): H 9.007 9.007 8.992 0.015 RESID 108 (H): N 126.799 126.799 129.719 -2.920 RESID 108 (H): C 174.178 174.178 173.650 0.528 RESID 108 (H): CA 55.778 55.778 54.815 0.963 RESID 108 (H): CB 30.587 30.587 32.193 -1.606 RESID 108 (H): H 7.972 7.972 8.712 -0.740 RESID 109 (T): N 116.641 116.641 119.273 -2.632 RESID 109 (T): C 173.754 173.754 172.776 0.978 RESID 109 (T): CA 60.602 60.602 59.001 1.601 RESID 109 (T): CB 67.918 67.918 70.077 -2.159 RESID 109 (T): H 8.946 8.946 8.499 0.447 RESID 110 (M): N 116.709 116.709 119.033 -2.324 RESID 110 (M): C 177.998 177.998 176.333 1.665 RESID 110 (M): CA 55.200 55.200 56.040 -0.840 RESID 110 (M): CB 33.671 33.671 32.177 1.494 RESID 110 (M): H 8.638 8.638 8.616 0.022 RESID 111 (W): N 125.294 125.294 123.256 2.038 RESID 111 (W): C 178.725 178.725 177.709 1.016 RESID 111 (W): CA 61.379 61.379 59.855 1.524 RESID 111 (W): CB 27.279 27.279 31.689 -4.410 RESID 111 (W): H 7.426 7.426 8.427 -1.001 RESID 112 (H): N 111.409 111.409 118.481 -7.072 RESID 112 (H): C 175.936 175.936 176.270 -0.334 RESID 112 (H): CA 58.899 58.899 58.339 0.560 RESID 112 (H): CB 28.972 28.972 29.314 -0.342 RESID 112 (H): H 9.145 9.145 8.344 0.801 RESID 113 (V): N 119.200 119.200 114.489 4.711 RESID 113 (V): C 176.295 176.295 176.121 0.174 RESID 113 (V): CA 65.278 65.278 63.816 1.462 RESID 113 (V): CB 30.980 30.980 31.901 -0.921 RESID 113 (V): H 7.044 7.044 7.648 -0.604 RESID 114 (T): N 100.665 100.665 112.329 -11.664 RESID 114 (T): CA 60.972 60.972 60.285 0.687 RESID 114 (T): CB 69.811 69.811 69.737 0.074 RESID 114 (T): H 6.258 6.258 7.689 -1.431 RESID 115 (R): N 120.963 120.963 118.939 2.024 RESID 115 (R): C 176.193 176.193 175.030 1.163 RESID 115 (R): CA 56.335 56.335 54.892 1.443 RESID 115 (R): CB 31.507 31.507 30.723 0.784 RESID 115 (R): H 8.904 8.904 8.220 0.684 RESID 116 (G): N 100.910 100.910 107.608 -6.698 RESID 116 (G): C 173.731 173.731 173.675 0.056 RESID 116 (G): CA 44.962 44.962 44.631 0.331 RESID 116 (G): H 6.809 6.809 7.125 -0.316 RESID 117 (A): N 120.615 120.615 121.546 -0.931 RESID 117 (A): C 178.516 178.516 177.093 1.423 RESID 117 (A): CA 52.264 52.264 50.869 1.395 RESID 117 (A): CB 19.398 19.398 20.290 -0.892 RESID 117 (A): H 7.333 7.333 7.453 -0.120 RESID 118 (V): N 120.310 120.310 119.968 0.342 RESID 118 (V): C 174.718 174.718 174.697 0.021 RESID 118 (V): CA 58.428 58.428 62.096 -3.667 RESID 118 (V): CB 31.917 31.917 33.026 -1.109 RESID 118 (V): H 8.421 8.421 8.159 0.262 RESID 119 (L): N 122.335 122.335 123.701 -1.366 RESID 119 (L): C 176.670 176.670 175.988 0.682 RESID 119 (L): CA 52.937 52.937 53.401 -0.464 RESID 119 (L): CB 44.403 44.403 44.515 -0.112 RESID 119 (L): H 7.921 7.921 8.400 -0.479 RESID 120 (M): N 116.682 116.682 113.611 3.071 RESID 120 (M): HA 4.313 4.313 5.014 -0.701 RESID 120 (M): CB 14.262 14.262 35.008 -20.747 RESID 120 (M): H 8.260 8.260 8.835 -0.575 RESID 121 (H): N 119.848 119.848 121.075 -1.227 RESID 121 (H): C 175.263 175.263 174.884 0.379 RESID 121 (H): CA 56.430 56.430 54.369 2.061 RESID 121 (H): CB 32.123 32.123 30.003 2.120 RESID 121 (H): H 8.821 8.821 8.561 0.260 RESID 122 (K): N 128.348 128.348 128.521 -0.173 RESID 122 (K): C 177.400 177.400 176.472 0.928 RESID 122 (K): CA 57.092 57.092 57.655 -0.563 RESID 122 (K): CB 29.525 29.525 29.852 -0.327 RESID 122 (K): H 9.511 9.511 9.015 0.496 RESID 123 (G): N 104.334 104.334 105.648 -1.314 RESID 123 (G): C 174.443 174.443 174.026 0.417 RESID 123 (G): CA 45.310 45.310 44.787 0.523 RESID 123 (G): H 8.780 8.780 8.590 0.190 RESID 124 (K): N 121.861 121.861 120.221 1.640 RESID 124 (K): C 175.658 175.658 174.349 1.309 RESID 124 (K): CA 55.025 55.025 55.188 -0.162 RESID 124 (K): CB 33.198 33.198 35.256 -2.058 RESID 124 (K): H 7.884 7.884 7.928 -0.044 RESID 125 (R): N 123.381 123.381 127.860 -4.479 RESID 125 (R): C 177.103 177.103 175.361 1.742 RESID 125 (R): CA 56.187 56.187 55.581 0.606 RESID 125 (R): CB 31.811 31.811 31.748 0.063 RESID 125 (R): H 8.408 8.408 8.601 -0.193 RESID 126 (I): N 125.675 125.675 121.114 4.561 RESID 126 (I): C 175.636 175.636 173.958 1.678 RESID 126 (I): CA 61.145 61.145 59.579 1.566 RESID 126 (I): CB 39.048 39.048 42.279 -3.231 RESID 126 (I): H 9.392 9.392 8.756 0.636 RESID 127 (E): N 125.106 125.106 126.424 -1.318 RESID 127 (E): C 175.572 175.572 175.219 0.353 RESID 127 (E): CA 54.564 54.564 53.852 0.712 RESID 127 (E): CB 29.392 29.392 30.121 -0.729 RESID 127 (E): H 8.656 8.656 8.696 -0.040 RESID 129 (S): C 174.227 174.227 174.107 0.120 RESID 129 (S): CA 59.132 59.132 59.158 -0.026 RESID 129 (S): CB 65.312 65.312 64.461 0.851 RESID 130 (W): N 123.643 123.643 122.298 1.345 RESID 130 (W): C 173.323 173.323 173.836 -0.513 RESID 130 (W): CA 58.046 58.046 57.728 0.318 RESID 130 (W): CB 30.110 30.110 33.068 -2.958 RESID 130 (W): H 7.872 7.872 8.233 -0.361 RESID 131 (A): N 125.303 125.303 127.889 -2.586 RESID 131 (A): C 175.239 175.239 174.578 0.661 RESID 131 (A): CA 51.751 51.751 51.983 -0.232 RESID 131 (A): CB 22.736 22.736 21.372 1.365 RESID 131 (A): H 7.125 7.125 7.827 -0.702 RESID 132 (D): N 117.019 117.019 123.973 -6.954 RESID 132 (D): C 176.939 176.939 175.557 1.382 RESID 132 (D): CA 53.270 53.270 53.419 -0.149 RESID 132 (D): CB 43.930 43.930 44.187 -0.257 RESID 132 (D): H 7.478 7.478 8.644 -1.166 RESID 133 (V): N 125.305 125.305 126.820 -1.515 RESID 133 (V): C 177.366 177.366 176.680 0.686 RESID 133 (V): CA 65.864 65.864 63.531 2.333 RESID 133 (V): CB 30.649 30.649 31.410 -0.761 RESID 133 (V): H 8.319 8.319 8.330 -0.011 RESID 134 (K): N 120.649 120.649 120.235 0.414 RESID 134 (K): C 178.941 178.941 178.035 0.906 RESID 134 (K): CA 59.541 59.541 58.590 0.951 RESID 134 (K): CB 31.672 31.672 32.701 -1.029 RESID 134 (K): H 7.707 7.707 7.567 0.140 RESID 135 (K): N 115.496 115.496 115.257 0.239 RESID 135 (K): C 176.980 176.980 176.102 0.878 RESID 135 (K): CA 57.092 57.092 57.482 -0.390 RESID 135 (K): CB 33.285 33.285 33.338 -0.053 RESID 135 (K): H 7.589 7.589 8.173 -0.584 RESID 136 (D): N 116.809 116.809 117.149 -0.340 RESID 136 (D): C 175.653 175.653 174.416 1.237 RESID 136 (D): CA 54.359 54.359 54.773 -0.414 RESID 136 (D): CB 37.604 37.604 40.022 -2.418 RESID 136 (D): H 7.989 7.989 7.676 0.313 RESID 137 (L): N 117.085 117.085 119.474 -2.389 RESID 137 (L): C 175.118 175.118 175.609 -0.491 RESID 137 (L): CA 54.467 54.467 54.504 -0.037 RESID 137 (L): CB 46.512 46.512 44.806 1.706 RESID 137 (L): H 7.761 7.761 8.160 -0.399 RESID 138 (I): N 117.920 117.920 124.080 -6.160 RESID 138 (I): C 172.151 172.151 174.900 -2.749 RESID 138 (I): CA 60.392 60.392 60.125 0.267 RESID 138 (I): CB 41.626 41.626 40.969 0.657 RESID 138 (I): H 8.631 8.631 8.974 -0.343 RESID 139 (S): N 120.911 120.911 120.603 0.308 RESID 139 (S): C 174.585 174.585 173.079 1.506 RESID 139 (S): CA 57.041 57.041 57.189 -0.148 RESID 139 (S): CB 67.794 67.794 66.972 0.822 RESID 139 (S): H 10.014 10.014 8.869 1.145 RESID 140 (Y): N 120.343 120.343 122.474 -2.131 RESID 140 (Y): C 176.448 176.448 174.986 1.462 RESID 140 (Y): CA 57.366 57.366 57.706 -0.340 RESID 140 (Y): CB 41.005 41.005 41.985 -0.980 RESID 140 (Y): H 9.434 9.434 9.180 0.254 RESID 141 (G): N 112.307 112.307 113.318 -1.011 RESID 141 (G): C 173.853 173.853 173.981 -0.128 RESID 141 (G): CA 46.067 46.067 45.141 0.926 RESID 141 (G): H 8.438 8.438 8.602 -0.164 RESID 142 (G): N 107.578 107.578 107.935 -0.357 RESID 142 (G): C 173.376 173.376 173.525 -0.149 RESID 142 (G): CA 44.472 44.472 45.107 -0.635 RESID 142 (G): H 7.476 7.476 7.460 0.016 RESID 143 (G): N 105.755 105.755 108.824 -3.069 RESID 143 (G): C 173.011 173.011 174.964 -1.953 RESID 143 (G): CA 43.928 43.928 44.325 -0.397 RESID 143 (G): H 8.367 8.367 8.456 -0.089 RESID 144 (W): N 119.398 119.398 125.593 -6.195 RESID 144 (W): C 179.015 179.015 174.879 4.136 RESID 144 (W): CA 59.983 59.983 56.288 3.695 RESID 144 (W): CB 29.717 29.717 29.881 -0.164 RESID 144 (W): H 8.013 8.013 8.042 -0.029 RESID 145 (K): N 127.239 127.239 124.879 2.360 RESID 145 (K): C 177.583 177.583 174.377 3.206 RESID 145 (K): CA 54.198 54.198 55.339 -1.141 RESID 145 (K): CB 34.922 34.922 34.138 0.784 RESID 145 (K): H 11.388 11.388 8.026 3.362 RESID 146 (L): N 117.331 117.331 124.207 -6.876 RESID 146 (L): C 177.962 177.962 176.939 1.023 RESID 146 (L): CA 55.294 55.294 54.859 0.435 RESID 146 (L): CB 38.844 38.844 43.223 -4.379 RESID 146 (L): H 5.842 5.842 8.427 -2.585 RESID 147 (E): N 120.679 120.679 118.093 2.586 RESID 147 (E): C 177.813 177.813 176.466 1.347 RESID 147 (E): CA 56.067 56.067 56.586 -0.519 RESID 147 (E): CB 32.477 32.477 30.032 2.445 RESID 147 (E): H 9.137 9.137 8.046 1.091 RESID 148 (G): N 108.928 108.928 109.119 -0.191 RESID 148 (G): C 173.596 173.596 172.913 0.683 RESID 148 (G): CA 46.572 46.572 44.975 1.597 RESID 148 (G): H 7.737 7.737 8.289 -0.552 RESID 149 (E): N 125.431 125.431 119.823 5.608 RESID 149 (E): C 176.088 176.088 174.751 1.337 RESID 149 (E): CA 54.544 54.544 55.061 -0.517 RESID 149 (E): CB 32.087 32.087 31.886 0.201 RESID 149 (E): H 8.778 8.778 8.477 0.301 RESID 150 (W): N 129.539 129.539 125.822 3.717 RESID 150 (W): C 175.394 175.394 175.127 0.267 RESID 150 (W): CA 59.394 59.394 57.841 1.553 RESID 150 (W): CB 27.694 27.694 30.390 -2.696 RESID 150 (W): H 9.492 9.492 8.409 1.083 RESID 151 (K): N 130.080 130.080 124.652 5.428 RESID 151 (K): C 173.707 173.707 174.475 -0.768 RESID 151 (K): CA 53.896 53.896 54.148 -0.252 RESID 151 (K): CB 33.185 33.185 35.705 -2.520 RESID 151 (K): H 7.342 7.342 7.751 -0.409 RESID 152 (E): N 121.134 121.134 121.695 -0.561 RESID 152 (E): C 177.820 177.820 175.583 2.237 RESID 152 (E): CA 57.624 57.624 57.257 0.367 RESID 152 (E): CB 28.808 28.808 27.157 1.651 RESID 152 (E): H 7.520 7.520 8.566 -1.046 RESID 153 (G): N 112.956 112.956 113.966 -1.010 RESID 153 (G): C 174.929 174.929 173.760 1.169 RESID 153 (G): CA 45.126 45.126 45.388 -0.262 RESID 153 (G): H 7.877 7.877 7.924 -0.047 RESID 154 (E): N 119.757 119.757 122.101 -2.344 RESID 154 (E): C 178.104 178.104 175.817 2.287 RESID 154 (E): CA 56.330 56.330 55.002 1.328 RESID 154 (E): CB 30.049 30.049 31.799 -1.750 RESID 154 (E): H 7.888 7.888 8.051 -0.163 RESID 155 (E): C 176.332 176.332 174.688 1.644 RESID 155 (E): CA 57.259 57.259 56.277 0.982 RESID 155 (E): CB 31.415 31.415 30.864 0.551 RESID 156 (V): N 109.669 109.669 120.316 -10.647 RESID 156 (V): C 175.639 175.639 173.748 1.891 RESID 156 (V): CA 58.758 58.758 58.862 -0.104 RESID 156 (V): CB 35.717 35.717 35.839 -0.122 RESID 156 (V): H 8.815 8.815 8.067 0.748 RESID 157 (Q): N 116.392 116.392 118.353 -1.961 RESID 157 (Q): C 176.745 176.745 174.010 2.735 RESID 157 (Q): CA 53.863 53.863 53.916 -0.053 RESID 157 (Q): CB 29.762 29.762 32.676 -2.914 RESID 157 (Q): H 9.084 9.084 8.077 1.007 RESID 158 (V): N 121.041 121.041 122.460 -1.419 RESID 158 (V): C 175.316 175.316 173.519 1.797 RESID 158 (V): CA 61.477 61.477 60.215 1.262 RESID 158 (V): CB 31.391 31.391 33.957 -2.566 RESID 158 (V): H 8.896 8.896 8.726 0.170 RESID 159 (L): N 131.624 131.624 130.979 0.645 RESID 159 (L): C 173.643 173.643 174.146 -0.503 RESID 159 (L): CA 53.179 53.179 53.294 -0.114 RESID 159 (L): CB 39.144 39.144 40.858 -1.714 RESID 159 (L): H 8.280 8.280 8.278 0.002 RESID 160 (A): N 123.063 123.063 129.003 -5.940 RESID 160 (A): C 179.069 179.069 176.300 2.769 RESID 160 (A): CA 52.516 52.516 49.752 2.764 RESID 160 (A): CB 16.726 16.726 20.463 -3.737 RESID 160 (A): H 7.798 7.798 8.514 -0.716 RESID 161 (L): N 129.664 129.664 125.778 3.886 RESID 161 (L): C 175.504 175.504 176.782 -1.278 RESID 161 (L): CA 52.168 52.168 55.080 -2.912 RESID 161 (L): CB 38.848 38.848 41.719 -2.871 RESID 161 (L): H 7.838 7.838 8.749 -0.911 RESID 162 (E): N 120.301 120.301 124.516 -4.215 RESID 162 (E): C 176.904 176.904 174.847 2.057 RESID 162 (E): CA 54.846 54.846 53.975 0.871 RESID 162 (E): CB 29.629 29.629 30.258 -0.629 RESID 162 (E): H 7.987 7.987 7.959 0.028 RESID 163 (P): C 178.600 178.600 177.362 1.238 RESID 163 (P): CA 63.797 63.797 63.426 0.371 RESID 163 (P): CB 31.636 31.636 31.402 0.234 RESID 164 (G): N 111.390 111.390 115.229 -3.839 RESID 164 (G): C 174.128 174.128 174.057 0.071 RESID 164 (G): CA 45.905 45.905 45.978 -0.073 RESID 164 (G): H 8.890 8.890 8.508 0.382 RESID 165 (K): N 118.153 118.153 119.063 -0.910 RESID 165 (K): C 177.003 177.003 175.260 1.743 RESID 165 (K): CA 53.747 53.747 54.161 -0.414 RESID 165 (K): CB 35.003 35.003 34.988 0.015 RESID 165 (K): H 7.748 7.748 7.495 0.254 RESID 166 (N): N 120.270 120.270 119.571 0.699 RESID 166 (N): C 174.540 174.540 174.110 0.430 RESID 166 (N): CA 52.401 52.401 51.928 0.473 RESID 166 (N): CB 36.257 36.257 38.465 -2.208 RESID 166 (N): H 8.753 8.753 8.522 0.231 RESID 167 (P): C 175.435 175.435 176.047 -0.612 RESID 167 (P): CA 63.809 63.809 63.278 0.531 RESID 167 (P): CB 31.247 31.247 31.439 -0.193 RESID 168 (R): N 122.982 122.982 127.317 -4.335 RESID 168 (R): C 172.844 172.844 175.027 -2.183 RESID 168 (R): CA 55.388 55.388 54.444 0.944 RESID 168 (R): CB 33.399 33.399 29.278 4.121 RESID 168 (R): H 7.881 7.881 8.501 -0.620 RESID 169 (A): N 126.914 126.914 130.212 -3.298 RESID 169 (A): C 177.504 177.504 176.265 1.239 RESID 169 (A): CA 50.426 50.426 51.295 -0.869 RESID 169 (A): CB 19.823 19.823 18.966 0.857 RESID 169 (A): H 8.492 8.492 8.059 0.433 RESID 170 (V): N 122.053 122.053 125.303 -3.250 RESID 170 (V): C 174.560 174.560 175.033 -0.473 RESID 170 (V): CA 61.814 61.814 60.745 1.069 RESID 170 (V): CB 33.817 33.817 33.367 0.450 RESID 170 (V): H 8.449 8.449 8.676 -0.227 RESID 171 (Q): N 129.880 129.880 128.932 0.948 RESID 171 (Q): C 174.334 174.334 175.175 -0.841 RESID 171 (Q): CA 54.400 54.400 55.608 -1.208 RESID 171 (Q): CB 30.968 30.968 29.312 1.656 RESID 171 (Q): H 9.370 9.370 8.564 0.806 RESID 172 (T): N 117.396 117.396 119.864 -2.468 RESID 172 (T): C 171.373 171.373 174.109 -2.736 RESID 172 (T): CA 60.663 60.663 60.391 0.272 RESID 172 (T): CB 70.489 70.489 69.535 0.954 RESID 172 (T): H 9.106 9.106 8.437 0.669 RESID 173 (K): N 127.433 127.433 126.735 0.698 RESID 173 (K): C 174.147 174.147 175.224 -1.077 RESID 173 (K): CA 53.075 53.075 54.439 -1.364 RESID 173 (K): CB 32.211 32.211 32.066 0.145 RESID 173 (K): H 7.956 7.956 8.315 -0.359 RESID 174 (P): C 179.171 179.171 176.615 2.556 RESID 175 (G): N 107.331 107.331 108.404 -1.073 RESID 175 (G): C 173.176 173.176 172.260 0.916 RESID 175 (G): CA 43.346 43.346 44.111 -0.765 RESID 175 (G): H 8.669 8.669 8.557 0.112 RESID 176 (L): N 117.403 117.403 114.642 2.761 RESID 176 (L): C 176.252 176.252 174.118 2.134 RESID 176 (L): CA 54.271 54.271 54.286 -0.015 RESID 176 (L): CB 46.561 46.561 45.620 0.941 RESID 176 (L): H 8.561 8.561 7.938 0.623 RESID 177 (F): N 119.142 119.142 114.347 4.795 RESID 177 (F): C 176.576 176.576 173.496 3.080 RESID 177 (F): CA 53.325 53.325 55.547 -2.221 RESID 177 (F): CB 39.220 39.220 42.214 -2.994 RESID 177 (F): H 9.447 9.447 8.506 0.941 RESID 178 (K): N 122.467 122.467 121.957 0.510 RESID 178 (K): C 177.014 177.014 176.157 0.857 RESID 178 (K): CA 55.933 55.933 56.623 -0.690 RESID 178 (K): CB 31.850 31.850 34.009 -2.159 RESID 178 (K): H 9.252 9.252 8.826 0.426 RESID 179 (T): N 115.155 115.155 118.689 -3.534 RESID 179 (T): C 176.117 176.117 175.446 0.671 RESID 179 (T): CA 59.964 59.964 60.396 -0.432 RESID 179 (T): CB 72.252 72.252 72.172 0.080 RESID 179 (T): H 8.049 8.049 8.343 -0.294 RESID 180 (N): C 176.004 176.004 176.051 -0.047 RESID 180 (N): CA 55.133 55.133 55.599 -0.466 RESID 180 (N): CB 37.213 37.213 37.574 -0.361 RESID 181 (A): N 122.050 122.050 121.226 0.824 RESID 181 (A): C 177.328 177.328 177.461 -0.133 RESID 181 (A): CA 51.689 51.689 52.034 -0.345 RESID 181 (A): CB 19.432 19.432 18.633 0.799 RESID 181 (A): H 8.341 8.341 8.048 0.293 RESID 182 (G): N 107.872 107.872 106.978 0.894 RESID 182 (G): C 174.632 174.632 173.244 1.388 RESID 182 (G): CA 44.560 44.560 45.221 -0.661 RESID 182 (G): H 7.488 7.488 7.895 -0.407 RESID 183 (T): N 116.595 116.595 117.025 -0.430 RESID 183 (T): C 175.185 175.185 172.907 2.278 RESID 183 (T): CA 61.589 61.589 60.868 0.721 RESID 183 (T): CB 70.938 70.938 70.440 0.498 RESID 183 (T): H 8.703 8.703 7.869 0.834 RESID 184 (I): N 123.398 123.398 126.516 -3.118 RESID 184 (I): C 175.703 175.703 174.336 1.367 RESID 184 (I): CA 60.054 60.054 59.737 0.317 RESID 184 (I): CB 42.659 42.659 40.311 2.348 RESID 184 (I): H 9.096 9.096 8.235 0.861 RESID 185 (G): N 111.487 111.487 112.286 -0.799 RESID 185 (G): C 172.577 172.577 172.494 0.083 RESID 185 (G): CA 46.608 46.608 43.754 2.854 RESID 185 (G): H 9.110 9.110 8.454 0.656 RESID 186 (A): N 123.555 123.555 126.855 -3.300 RESID 186 (A): C 176.406 176.406 174.585 1.821 RESID 186 (A): CA 50.261 50.261 51.190 -0.929 RESID 186 (A): CB 19.975 19.975 22.295 -2.320 RESID 186 (A): H 7.027 7.027 8.718 -1.691 RESID 187 (V): N 116.461 116.461 119.872 -3.411 RESID 187 (V): C 175.719 175.719 174.672 1.047 RESID 187 (V): CA 59.099 59.099 61.200 -2.100 RESID 187 (V): CB 33.105 33.105 33.128 -0.023 RESID 187 (V): H 9.219 9.219 8.037 1.182 RESID 188 (S): N 127.219 127.219 124.475 2.744 RESID 188 (S): C 174.177 174.177 172.634 1.543 RESID 188 (S): CA 54.874 54.874 57.159 -2.285 RESID 188 (S): CB 62.360 62.360 63.937 -1.577 RESID 188 (S): H 9.724 9.724 8.755 0.969 RESID 189 (L): N 118.748 118.748 129.015 -10.267 RESID 189 (L): C 175.673 175.673 174.256 1.417 RESID 189 (L): CA 53.331 53.331 54.170 -0.839 RESID 189 (L): CB 46.549 46.549 46.252 0.297 RESID 189 (L): H 6.944 6.944 8.116 -1.172 RESID 190 (D): N 125.657 125.657 128.367 -2.710 RESID 190 (D): C 174.620 174.620 175.055 -0.435 RESID 190 (D): CA 53.305 53.305 55.165 -1.860 RESID 190 (D): CB 41.768 41.768 41.328 0.441 RESID 190 (D): H 8.769 8.769 8.309 0.460 RESID 191 (F): N 122.948 122.948 122.914 0.034 RESID 191 (F): C 175.199 175.199 173.417 1.782 RESID 191 (F): CA 55.789 55.789 57.375 -1.586 RESID 191 (F): CB 42.202 42.202 41.673 0.529 RESID 191 (F): H 7.378 7.378 7.807 -0.429 RESID 192 (S): N 114.285 114.285 117.910 -3.625 RESID 192 (S): CA 58.019 58.019 57.202 0.817 RESID 192 (S): CB 63.378 63.378 62.308 1.070 RESID 192 (S): H 9.366 9.366 7.576 1.790 RESID 194 (G): C 176.915 176.915 173.888 3.027 RESID 194 (G): CA 45.261 45.261 44.324 0.937 RESID 195 (T): N 119.714 119.714 115.130 4.584 RESID 195 (T): C 175.659 175.659 174.978 0.681 RESID 195 (T): CA 64.790 64.790 63.034 1.756 RESID 195 (T): CB 69.236 69.236 69.517 -0.281 RESID 195 (T): H 12.200 12.200 8.110 4.090 RESID 196 (S): N 130.630 130.630 123.975 6.655 RESID 196 (S): C 172.867 172.867 174.986 -2.119 RESID 196 (S): CA 59.657 59.657 60.396 -0.739 RESID 196 (S): CB 68.024 68.024 63.512 4.512 RESID 196 (S): H 13.087 13.087 8.317 4.770 RESID 197 (G): N 112.205 112.205 113.911 -1.706 RESID 197 (G): C 173.096 173.096 174.858 -1.762 RESID 197 (G): CA 44.597 44.597 45.016 -0.419 RESID 197 (G): H 10.195 10.195 9.220 0.975 RESID 198 (S): N 115.961 115.961 120.577 -4.616 RESID 198 (S): CA 59.973 59.973 58.548 1.425 RESID 198 (S): CB 61.772 61.772 63.013 -1.241 RESID 198 (S): H 8.504 8.504 7.978 0.526 RESID 199 (P): C 174.036 174.036 176.415 -2.379 RESID 199 (P): CA 63.142 63.142 62.396 0.746 RESID 199 (P): CB 32.279 32.279 32.478 -0.199 RESID 200 (I): N 119.711 119.711 124.585 -4.874 RESID 200 (I): C 176.606 176.606 175.288 1.318 RESID 200 (I): CA 60.377 60.377 61.534 -1.157 RESID 200 (I): CB 37.704 37.704 37.482 0.222 RESID 200 (I): H 8.400 8.400 7.985 0.415 RESID 201 (I): N 125.963 125.963 127.489 -1.526 RESID 201 (I): C 176.163 176.163 175.050 1.113 RESID 201 (I): CA 60.409 60.409 59.450 0.959 RESID 201 (I): CB 42.245 42.245 40.772 1.473 RESID 201 (I): H 9.846 9.846 8.579 1.267 RESID 202 (D): N 122.065 122.065 125.660 -3.595 RESID 202 (D): C 178.997 178.997 176.572 2.425 RESID 202 (D): CA 52.213 52.213 53.107 -0.894 RESID 202 (D): CB 42.720 42.720 42.744 -0.024 RESID 202 (D): H 8.865 8.865 8.418 0.447 RESID 203 (K): N 115.843 115.843 123.113 -7.270 RESID 203 (K): C 178.991 178.991 177.071 1.920 RESID 203 (K): CA 57.952 57.952 58.415 -0.463 RESID 203 (K): CB 31.282 31.282 31.919 -0.637 RESID 203 (K): H 7.980 7.980 8.541 -0.561 RESID 204 (K): N 118.160 118.160 117.228 0.932 RESID 204 (K): C 177.772 177.772 176.419 1.353 RESID 204 (K): CA 55.695 55.695 55.696 -0.001 RESID 204 (K): CB 31.283 31.283 32.398 -1.115 RESID 204 (K): H 7.784 7.784 7.545 0.239 RESID 205 (G): N 109.443 109.443 107.607 1.836 RESID 205 (G): C 174.581 174.581 173.911 0.670 RESID 205 (G): CA 45.755 45.755 45.520 0.235 RESID 205 (G): H 8.726 8.726 7.845 0.881 RESID 206 (K): N 119.625 119.625 120.164 -0.539 RESID 206 (K): C 176.298 176.298 177.495 -1.197 RESID 206 (K): CA 54.207 54.207 55.110 -0.903 RESID 206 (K): CB 31.130 31.130 33.897 -2.767 RESID 206 (K): H 8.510 8.510 7.089 1.421 RESID 207 (V): N 123.120 123.120 117.287 5.833 RESID 207 (V): C 177.560 177.560 175.562 1.998 RESID 207 (V): CA 62.691 62.691 64.894 -2.203 RESID 207 (V): CB 30.300 30.300 31.113 -0.813 RESID 207 (V): H 9.106 9.106 8.878 0.228 RESID 208 (V): N 120.501 120.501 113.546 6.955 RESID 208 (V): C 175.408 175.408 175.684 -0.276 RESID 208 (V): CA 60.500 60.500 62.716 -2.216 RESID 208 (V): CB 30.010 30.010 29.190 0.820 RESID 208 (V): H 9.038 9.038 7.841 1.197 RESID 209 (G): N 104.406 104.406 108.184 -3.778 RESID 209 (G): C 170.504 170.504 173.478 -2.974 RESID 209 (G): CA 45.074 45.074 44.199 0.875 RESID 209 (G): H 7.552 7.552 8.024 -0.472 RESID 210 (L): N 116.749 116.749 119.412 -2.663 RESID 210 (L): C 176.866 176.866 175.614 1.252 RESID 210 (L): CA 53.477 53.477 53.584 -0.107 RESID 210 (L): CB 44.237 44.237 46.736 -2.499 RESID 210 (L): H 9.315 9.315 8.042 1.273 RESID 211 (Y): N 121.034 121.034 121.178 -0.144 RESID 211 (Y): C 175.398 175.398 175.146 0.252 RESID 211 (Y): CA 58.441 58.441 57.569 0.872 RESID 211 (Y): CB 41.028 41.028 38.773 2.255 RESID 211 (Y): H 8.805 8.805 8.828 -0.023 RESID 212 (G): N 112.831 112.831 113.260 -0.429 RESID 212 (G): C 172.822 172.822 173.031 -0.209 RESID 212 (G): CA 46.525 46.525 43.808 2.717 RESID 212 (G): H 8.115 8.115 8.523 -0.408 RESID 213 (N): N 122.619 122.619 116.770 5.849 RESID 213 (N): C 174.870 174.870 174.730 0.140 RESID 213 (N): CA 52.940 52.940 52.534 0.406 RESID 213 (N): CB 40.948 40.948 38.567 2.381 RESID 213 (N): H 9.511 9.511 8.327 1.184 RESID 214 (G): N 112.816 112.816 108.946 3.870 RESID 214 (G): C 172.019 172.019 172.029 -0.010 RESID 214 (G): CA 46.870 46.870 45.220 1.650 RESID 214 (G): H 7.869 7.869 8.017 -0.148 RESID 215 (V): N 111.633 111.633 118.102 -6.469 RESID 215 (V): C 172.625 172.625 173.640 -1.015 RESID 215 (V): CA 58.982 58.982 60.635 -1.653 RESID 215 (V): CB 35.635 35.635 35.030 0.605 RESID 215 (V): H 8.410 8.410 8.495 -0.085 RESID 216 (V): N 118.114 118.114 124.421 -6.307 RESID 216 (V): C 178.148 178.148 175.971 2.177 RESID 216 (V): CA 60.523 60.523 62.643 -2.120 RESID 216 (V): CB 32.628 32.628 29.912 2.716 RESID 216 (V): H 7.798 7.798 8.645 -0.847 RESID 217 (T): N 117.850 117.850 122.123 -4.273 RESID 217 (T): C 177.924 177.924 174.648 3.276 RESID 217 (T): CA 61.389 61.389 60.312 1.077 RESID 217 (T): CB 70.852 70.852 70.915 -0.063 RESID 217 (T): H 8.992 8.992 8.690 0.302 RESID 219 (S): N 111.213 111.213 110.497 0.716 RESID 219 (S): C 175.554 175.554 174.294 1.260 RESID 219 (S): CA 58.476 58.476 59.529 -1.053 RESID 219 (S): CB 63.385 63.385 62.582 0.803 RESID 219 (S): H 7.938 7.938 8.584 -0.646 RESID 220 (G): N 110.719 110.719 107.235 3.484 RESID 220 (G): C 174.196 174.196 172.781 1.415 RESID 220 (G): CA 44.906 44.906 45.906 -1.000 RESID 220 (G): H 8.123 8.123 7.974 0.149 RESID 221 (A): N 123.931 123.931 123.395 0.536 RESID 221 (A): C 176.548 176.548 175.248 1.300 RESID 221 (A): CA 51.770 51.770 51.224 0.546 RESID 221 (A): CB 18.488 18.488 21.077 -2.589 RESID 221 (A): H 7.268 7.268 7.864 -0.596 RESID 222 (Y): N 122.796 122.796 122.057 0.739 RESID 222 (Y): C 175.036 175.036 173.941 1.095 RESID 222 (Y): CA 58.043 58.043 56.762 1.281 RESID 222 (Y): CB 39.754 39.754 40.211 -0.457 RESID 222 (Y): H 8.162 8.162 8.526 -0.364 RESID 223 (V): N 125.985 125.985 128.460 -2.475 RESID 223 (V): C 175.171 175.171 173.833 1.338 RESID 223 (V): CA 60.198 60.198 60.700 -0.502 RESID 223 (V): CB 33.258 33.258 35.075 -1.817 RESID 223 (V): H 7.957 7.957 8.374 -0.417 RESID 224 (S): N 117.035 117.035 120.076 -3.041 RESID 224 (S): C 176.078 176.078 172.745 3.333 RESID 224 (S): CA 55.947 55.947 56.037 -0.090 RESID 224 (S): CB 66.563 66.563 65.723 0.840 RESID 224 (S): H 8.507 8.507 8.411 0.096 RESID 225 (A): N 129.675 129.675 124.679 4.996 RESID 225 (A): C 180.182 180.182 176.600 3.582 RESID 225 (A): CA 53.348 53.348 51.805 1.543 RESID 225 (A): CB 18.736 18.736 19.832 -1.096 RESID 225 (A): H 9.539 9.539 8.096 1.443 RESID 226 (I): N 122.435 122.435 120.397 2.038 RESID 226 (I): C 174.938 174.938 174.918 0.020 RESID 226 (I): CA 62.123 62.123 61.015 1.108 RESID 226 (I): CB 35.317 35.317 38.048 -2.731 RESID 226 (I): H 7.868 7.868 8.607 -0.739 RESID 227 (A): N 130.323 130.323 129.449 0.874 RESID 227 (A): C 175.445 175.445 175.685 -0.240 RESID 227 (A): CA 53.407 53.407 50.779 2.628 RESID 227 (A): CB 20.555 20.555 21.633 -1.078 RESID 227 (A): H 7.464 7.464 8.644 -1.180 RESID 228 (Q): N 124.539 124.539 119.913 4.626 RESID 228 (Q): C 174.675 174.675 175.018 -0.343 RESID 228 (Q): CA 53.260 53.260 54.438 -1.178 RESID 228 (Q): CB 33.316 33.316 31.891 1.425 RESID 228 (Q): H 8.308 8.308 8.290 0.018 RESID 229 (T): N 118.345 118.345 113.681 4.664 RESID 229 (T): C 172.612 172.612 175.117 -2.505 RESID 229 (T): CA 59.803 59.803 61.768 -1.965 RESID 229 (T): CB 70.192 70.192 69.564 0.629 RESID 229 (T): H 8.040 8.040 8.334 -0.294 RESID 230 (E): N 121.363 121.363 126.065 -4.702 RESID 230 (E): C 176.736 176.736 176.085 0.651 RESID 230 (E): CA 57.048 57.048 56.599 0.449 RESID 230 (E): CB 29.811 29.811 30.568 -0.757 RESID 230 (E): H 7.787 7.787 8.752 -0.965 RESID 231 (K): N 122.827 122.827 117.404 5.423 RESID 231 (K): C 177.532 177.532 175.018 2.514 RESID 231 (K): CA 56.806 56.806 56.456 0.350 RESID 231 (K): CB 32.285 32.285 32.280 0.005 RESID 231 (K): H 8.340 8.340 7.660 0.680 RESID 232 (S): N 120.023 120.023 119.084 0.939 RESID 232 (S): C 175.224 175.224 175.390 -0.166 RESID 232 (S): CA 58.221 58.221 58.305 -0.084 RESID 232 (S): CB 63.872 63.872 62.823 1.049 RESID 232 (S): H 8.784 8.784 7.742 1.042 RESID 233 (I): N 123.262 123.262 126.206 -2.944 RESID 233 (I): C 176.907 176.907 175.113 1.794 RESID 233 (I): CA 61.030 61.030 61.340 -0.311 RESID 233 (I): CB 38.409 38.409 37.364 1.045 RESID 233 (I): H 8.299 8.299 8.309 -0.010 RESID 234 (E): N 124.479 124.479 129.800 -5.321 RESID 234 (E): C 176.583 176.583 175.530 1.053 RESID 234 (E): CA 56.342 56.342 55.447 0.895 RESID 234 (E): CB 30.060 30.060 28.562 1.498 RESID 234 (E): H 8.386 8.386 8.094 0.292 RESID 235 (D): N 121.753 121.753 123.671 -1.918 RESID 235 (D): C 176.217 176.217 176.364 -0.147 RESID 235 (D): CA 54.345 54.345 55.483 -1.137 RESID 235 (D): CB 41.157 41.157 41.487 -0.330 RESID 235 (D): H 8.365 8.365 8.063 0.302 RESID 236 (N): N 119.728 119.728 118.714 1.014 RESID 236 (N): C 173.890 173.890 173.529 0.361 RESID 236 (N): CA 51.358 51.358 51.559 -0.201 RESID 236 (N): CB 38.745 38.745 38.717 0.028 RESID 236 (N): H 8.412 8.412 8.460 -0.048 RESID 237 (P): C 177.574 177.574 176.802 0.772 RESID 237 (P): CA 63.402 63.402 63.120 0.283 RESID 237 (P): CB 31.773 31.773 32.480 -0.706 RESID 238 (E): N 120.296 120.296 122.266 -1.970 RESID 238 (E): C 177.073 177.073 176.706 0.367 RESID 238 (E): CA 56.671 56.671 58.217 -1.546 RESID 238 (E): CB 29.638 29.638 29.625 0.013 RESID 238 (E): H 8.400 8.400 8.590 -0.190 RESID 239 (I): N 121.545 121.545 116.827 4.718 RESID 239 (I): C 175.973 175.973 174.309 1.664 RESID 239 (I): CA 61.147 61.147 61.566 -0.419 RESID 239 (I): CB 38.523 38.523 39.422 -0.900 RESID 239 (I): H 8.029 8.029 7.577 0.452 N HA C CA CB H RESID 3 (A): 4.203 ----- 1.282 -0.868 1.873 -0.174 RESID 4 (A): 4.483 ----- 2.254 0.102 -1.226 0.059 RESID 5 (D): 2.984 ----- 1.986 0.054 -0.317 0.292 RESID 6 (L): -3.843 ----- 1.956 -0.665 -0.967 0.054 RESID 7 (E): -1.444 ----- 1.037 0.609 1.028 0.710 RESID 8 (L): -8.117 ----- 2.338 -1.231 1.252 0.158 RESID 9 (E): -0.500 ----- 1.067 0.410 0.981 0.109 RESID 10 (R): 4.120 ----- 0.880 1.518 -2.343 1.548 RESID 11 (A): -1.001 ----- 0.776 -0.008 1.595 0.379 RESID 12 (A): -4.166 ----- 0.913 0.550 1.660 -0.276 RESID 13 (D): 0.967 ----- 0.715 2.023 -1.544 0.048 RESID 14 (V): -0.979 ----- -0.782 0.837 -0.818 0.606 RESID 15 (K): -2.086 ----- -0.923 0.145 -1.496 -0.728 RESID 16 (W): -0.870 ----- 0.917 -1.143 -0.953 0.156 RESID 17 (E): 5.416 ----- 1.533 -0.354 -1.723 1.172 RESID 18 (D): 2.965 ----- 0.255 1.044 0.851 0.503 RESID 19 (Q): 0.227 ----- 0.302 0.839 1.055 0.668 RESID 20 (A): 0.151 ----- 0.596 -0.418 0.680 0.167 RESID 21 (E): -4.385 ----- -0.430 1.960 -2.485 -0.190 RESID 22 (I): -5.561 ----- 2.313 -1.565 0.990 -0.677 RESID 23 (S): -3.889 ----- 3.651 -1.132 -0.436 0.452 RESID 24 (G): -0.007 ----- -0.414 -0.103 ----- 0.785 RESID 25 (S): 1.963 ----- -0.692 -1.107 2.300 -0.798 RESID 26 (S): -5.900 ----- -1.593 -4.112 0.049 0.859 RESID 27 (P): ----- ----- -0.700 -1.362 0.051 ----- RESID 28 (I): 0.336 ----- 0.900 1.965 0.634 0.271 RESID 29 (L): -0.839 ----- 0.256 -0.015 0.999 0.532 RESID 30 (S): 3.071 ----- ----- 0.746 0.042 0.358 RESID 31 (I): -5.347 ----- 0.326 -1.899 1.926 0.349 RESID 32 (T): -3.453 ----- -0.495 -0.428 2.029 0.354 RESID 33 (I): -3.088 ----- 1.083 1.134 2.213 0.057 RESID 34 (S): -1.365 ----- 2.147 0.593 1.248 0.504 RESID 35 (E): -5.668 ----- 0.279 1.261 -0.108 -0.383 RESID 36 (D): -1.554 ----- 0.063 -4.396 0.413 -1.009 RESID 37 (G): -1.274 ----- 0.262 0.901 ----- -0.092 RESID 38 (S): -0.075 ----- 1.353 1.408 -1.825 0.048 RESID 39 (M): 8.119 ----- 1.402 0.753 -2.096 0.783 RESID 40 (S): -0.618 ----- 1.511 0.064 -0.236 -0.314 RESID 41 (I): 2.952 ----- 0.618 2.837 -2.897 0.500 RESID 42 (K): 0.828 ----- 1.391 0.491 1.457 0.080 RESID 46 (E): ----- ----- ----- ----- ----- -0.389 RESID 47 (E): -2.544 ----- 1.589 0.613 1.312 -0.116 RESID 48 (Q): -1.005 ----- 1.169 -0.587 1.332 0.249 RESID 49 (T): -0.063 ----- 2.581 0.200 -0.459 0.312 RESID 50 (L): 1.469 ----- 2.775 0.555 -2.142 0.227 RESID 51 (G): 4.203 ----- 0.239 0.040 ----- 0.389 RESID 54 (G): ----- ----- 2.020 0.460 ----- ----- RESID 55 (S): -0.016 ----- 0.817 0.880 1.484 -0.186 RESID 56 (G): -2.141 ----- 0.492 1.331 ----- 0.392 RESID 59 (G): ----- ----- 2.143 0.179 ----- ----- RESID 60 (E): 2.193 ----- 0.873 0.284 -0.858 0.007 RESID 61 (F): 1.466 ----- 2.298 -0.982 1.450 0.161 RESID 62 (A): 2.130 ----- 2.209 0.317 -0.846 0.022 RESID 63 (G): 0.489 ----- 0.896 0.260 ----- -0.423 RESID 64 (V): 1.267 ----- 2.919 1.353 -1.212 0.125 RESID 65 (L): 11.626 ----- 2.146 0.264 -2.968 0.329 RESID 66 (W): 3.943 ----- 1.961 1.876 -2.150 0.005 RESID 67 (D): 1.833 ----- 2.106 -0.648 -0.197 -0.353 RESID 68 (V): 3.195 ----- 1.931 2.069 -1.167 0.323 RESID 69 (P): ----- ----- 0.820 0.931 -0.128 ----- RESID 70 (S): -0.634 ----- -0.170 -0.746 0.275 0.640 RESID 73 (P): ----- ----- 1.772 0.316 0.508 ----- RESID 74 (V): -2.093 ----- 2.038 -1.097 1.748 0.077 RESID 75 (G): 1.713 ----- -0.160 -0.174 ----- 0.020 RESID 76 (K): 0.739 ----- 0.102 -1.715 2.117 -0.428 RESID 77 (A): 1.376 ----- 1.104 1.261 -0.988 0.537 RESID 81 (D): 1.050 ----- 2.323 0.067 0.651 -0.563 RESID 82 (G): 0.148 ----- 0.019 0.657 ----- 0.353 RESID 83 (A): -2.056 ----- 1.250 0.226 -0.732 1.543 RESID 84 (Y): -0.735 ----- -0.804 2.043 1.983 0.874 RESID 85 (R): -5.425 ----- 0.398 -0.968 1.493 0.232 RESID 86 (I): 3.845 ----- 2.011 1.955 -3.467 0.195 RESID 87 (K): 1.567 ----- 0.331 -1.014 -0.856 0.805 RESID 88 (Q): -3.337 ----- 2.180 0.378 -0.096 0.443 RESID 89 (K): 6.749 ----- 0.767 2.146 -0.136 0.886 RESID 90 (G): 3.336 ----- 1.549 -0.484 ----- -0.294 RESID 91 (I): 2.078 ----- 1.181 -5.892 0.590 -0.035 RESID 92 (L): -3.840 ----- 1.286 0.667 -1.573 0.280 RESID 93 (G): -0.684 ----- 0.857 0.101 ----- -0.136 RESID 94 (Y): -2.240 ----- 1.687 0.788 3.179 0.517 RESID 95 (S): -2.917 ----- 1.100 0.510 -1.016 0.076 RESID 96 (Q): 3.197 ----- ----- 1.020 -1.503 0.673 RESID 97 (I): -3.196 ----- -0.823 -1.633 -0.327 0.071 RESID 98 (G): 0.172 ----- -1.439 1.272 ----- -0.287 RESID 99 (A): -4.872 ----- -0.409 0.387 2.911 1.065 RESID 100 (G): -6.351 ----- 1.681 2.593 ----- 0.340 RESID 101 (V): -10.624 ----- 1.488 -0.559 4.757 0.344 RESID 102 (Y): 4.204 ----- 2.253 1.392 -0.668 1.455 RESID 103 (K): -0.435 ----- -0.749 1.082 1.419 0.568 RESID 104 (E): 4.025 ----- 0.598 -1.901 -0.784 0.051 RESID 105 (G): -0.583 ----- 1.575 0.828 ----- 0.427 RESID 106 (T): -0.422 ----- 0.671 0.736 1.329 -0.128 RESID 107 (F): -4.862 ----- -0.353 0.773 -1.203 0.015 RESID 108 (H): -2.920 ----- 0.528 0.963 -1.606 -0.740 RESID 109 (T): -2.632 ----- 0.978 1.601 -2.159 0.447 RESID 110 (M): -2.324 ----- 1.665 -0.840 1.494 0.022 RESID 111 (W): 2.038 ----- 1.016 1.524 -4.410 -1.001 RESID 112 (H): -7.072 ----- -0.334 0.560 -0.342 0.801 RESID 113 (V): 4.711 ----- 0.174 1.462 -0.921 -0.604 RESID 114 (T): -11.664 ----- ----- 0.687 0.074 -1.431 RESID 115 (R): 2.024 ----- 1.163 1.443 0.784 0.684 RESID 116 (G): -6.698 ----- 0.056 0.331 ----- -0.316 RESID 117 (A): -0.931 ----- 1.423 1.395 -0.892 -0.120 RESID 118 (V): 0.342 ----- 0.021 -3.667 -1.109 0.262 RESID 119 (L): -1.366 ----- 0.682 -0.464 -0.112 -0.479 RESID 120 (M): 3.071 -0.701 ----- ----- -20.747 -0.575 RESID 121 (H): -1.227 ----- 0.379 2.061 2.120 0.260 RESID 122 (K): -0.173 ----- 0.928 -0.563 -0.327 0.496 RESID 123 (G): -1.314 ----- 0.417 0.523 ----- 0.190 RESID 124 (K): 1.640 ----- 1.309 -0.162 -2.058 -0.044 RESID 125 (R): -4.479 ----- 1.742 0.606 0.063 -0.193 RESID 126 (I): 4.561 ----- 1.678 1.566 -3.231 0.636 RESID 127 (E): -1.318 ----- 0.353 0.712 -0.729 -0.040 RESID 129 (S): ----- ----- 0.120 -0.026 0.851 ----- RESID 130 (W): 1.345 ----- -0.513 0.318 -2.958 -0.361 RESID 131 (A): -2.586 ----- 0.661 -0.232 1.365 -0.702 RESID 132 (D): -6.954 ----- 1.382 -0.149 -0.257 -1.166 RESID 133 (V): -1.515 ----- 0.686 2.333 -0.761 -0.011 RESID 134 (K): 0.414 ----- 0.906 0.951 -1.029 0.140 RESID 135 (K): 0.239 ----- 0.878 -0.390 -0.053 -0.584 RESID 136 (D): -0.340 ----- 1.237 -0.414 -2.418 0.313 RESID 137 (L): -2.389 ----- -0.491 -0.037 1.706 -0.399 RESID 138 (I): -6.160 ----- -2.749 0.267 0.657 -0.343 RESID 139 (S): 0.308 ----- 1.506 -0.148 0.822 1.145 RESID 140 (Y): -2.131 ----- 1.462 -0.340 -0.980 0.254 RESID 141 (G): -1.011 ----- -0.128 0.926 ----- -0.164 RESID 142 (G): -0.357 ----- -0.149 -0.635 ----- 0.016 RESID 143 (G): -3.069 ----- -1.953 -0.397 ----- -0.089 RESID 144 (W): -6.195 ----- 4.136 3.695 -0.164 -0.029 RESID 145 (K): 2.360 ----- 3.206 -1.141 0.784 3.362 RESID 146 (L): -6.876 ----- 1.023 0.435 -4.379 -2.585 RESID 147 (E): 2.586 ----- 1.347 -0.519 2.445 1.091 RESID 148 (G): -0.191 ----- 0.683 1.597 ----- -0.552 RESID 149 (E): 5.608 ----- 1.337 -0.517 0.201 0.301 RESID 150 (W): 3.717 ----- 0.267 1.553 -2.696 1.083 RESID 151 (K): 5.428 ----- -0.768 -0.252 -2.520 -0.409 RESID 152 (E): -0.561 ----- 2.237 0.367 1.651 -1.046 RESID 153 (G): -1.010 ----- 1.169 -0.262 ----- -0.047 RESID 154 (E): -2.344 ----- 2.287 1.328 -1.750 -0.163 RESID 155 (E): ----- ----- 1.644 0.982 0.551 ----- RESID 156 (V): -10.647 ----- 1.891 -0.104 -0.122 0.748 RESID 157 (Q): -1.961 ----- 2.735 -0.053 -2.914 1.007 RESID 158 (V): -1.419 ----- 1.797 1.262 -2.566 0.170 RESID 159 (L): 0.645 ----- -0.503 -0.114 -1.714 0.002 RESID 160 (A): -5.940 ----- 2.769 2.764 -3.737 -0.716 RESID 161 (L): 3.886 ----- -1.278 -2.912 -2.871 -0.911 RESID 162 (E): -4.215 ----- 2.057 0.871 -0.629 0.028 RESID 163 (P): ----- ----- 1.238 0.371 0.234 ----- RESID 164 (G): -3.839 ----- 0.071 -0.073 ----- 0.382 RESID 165 (K): -0.910 ----- 1.743 -0.414 0.015 0.254 RESID 166 (N): 0.699 ----- 0.430 0.473 -2.208 0.231 RESID 167 (P): ----- ----- -0.612 0.531 -0.193 ----- RESID 168 (R): -4.335 ----- -2.183 0.944 4.121 -0.620 RESID 169 (A): -3.298 ----- 1.239 -0.869 0.857 0.433 RESID 170 (V): -3.250 ----- -0.473 1.069 0.450 -0.227 RESID 171 (Q): 0.948 ----- -0.841 -1.208 1.656 0.806 RESID 172 (T): -2.468 ----- -2.736 0.272 0.954 0.669 RESID 173 (K): 0.698 ----- -1.077 -1.364 0.145 -0.359 RESID 174 (P): ----- ----- 2.556 ----- ----- ----- RESID 175 (G): -1.073 ----- 0.916 -0.765 ----- 0.112 RESID 176 (L): 2.761 ----- 2.134 -0.015 0.941 0.623 RESID 177 (F): 4.795 ----- 3.080 -2.221 -2.994 0.941 RESID 178 (K): 0.510 ----- 0.857 -0.690 -2.159 0.426 RESID 179 (T): -3.534 ----- 0.671 -0.432 0.080 -0.294 RESID 180 (N): ----- ----- -0.047 -0.466 -0.361 ----- RESID 181 (A): 0.824 ----- -0.133 -0.345 0.799 0.293 RESID 182 (G): 0.894 ----- 1.388 -0.661 ----- -0.407 RESID 183 (T): -0.430 ----- 2.278 0.721 0.498 0.834 RESID 184 (I): -3.118 ----- 1.367 0.317 2.348 0.861 RESID 185 (G): -0.799 ----- 0.083 2.854 ----- 0.656 RESID 186 (A): -3.300 ----- 1.821 -0.929 -2.320 -1.691 RESID 187 (V): -3.411 ----- 1.047 -2.100 -0.023 1.182 RESID 188 (S): 2.744 ----- 1.543 -2.285 -1.577 0.969 RESID 189 (L): -10.267 ----- 1.417 -0.839 0.297 -1.172 RESID 190 (D): -2.710 ----- -0.435 -1.860 0.441 0.460 RESID 191 (F): 0.034 ----- 1.782 -1.586 0.529 -0.429 RESID 192 (S): -3.625 ----- ----- 0.817 1.070 1.790 RESID 194 (G): ----- ----- 3.027 0.937 ----- ----- RESID 195 (T): 4.584 ----- 0.681 1.756 -0.281 4.090 RESID 196 (S): 6.655 ----- -2.119 -0.739 4.512 4.770 RESID 197 (G): -1.706 ----- -1.762 -0.419 ----- 0.975 RESID 198 (S): -4.616 ----- ----- 1.425 -1.241 0.526 RESID 199 (P): ----- ----- -2.379 0.746 -0.199 ----- RESID 200 (I): -4.874 ----- 1.318 -1.157 0.222 0.415 RESID 201 (I): -1.526 ----- 1.113 0.959 1.473 1.267 RESID 202 (D): -3.595 ----- 2.425 -0.894 -0.024 0.447 RESID 203 (K): -7.270 ----- 1.920 -0.463 -0.637 -0.561 RESID 204 (K): 0.932 ----- 1.353 -0.001 -1.115 0.239 RESID 205 (G): 1.836 ----- 0.670 0.235 ----- 0.881 RESID 206 (K): -0.539 ----- -1.197 -0.903 -2.767 1.421 RESID 207 (V): 5.833 ----- 1.998 -2.203 -0.813 0.228 RESID 208 (V): 6.955 ----- -0.276 -2.216 0.820 1.197 RESID 209 (G): -3.778 ----- -2.974 0.875 ----- -0.472 RESID 210 (L): -2.663 ----- 1.252 -0.107 -2.499 1.273 RESID 211 (Y): -0.144 ----- 0.252 0.872 2.255 -0.023 RESID 212 (G): -0.429 ----- -0.209 2.717 ----- -0.408 RESID 213 (N): 5.849 ----- 0.140 0.406 2.381 1.184 RESID 214 (G): 3.870 ----- -0.010 1.650 ----- -0.148 RESID 215 (V): -6.469 ----- -1.015 -1.653 0.605 -0.085 RESID 216 (V): -6.307 ----- 2.177 -2.120 2.716 -0.847 RESID 217 (T): -4.273 ----- 3.276 1.077 -0.063 0.302 RESID 219 (S): 0.716 ----- 1.260 -1.053 0.803 -0.646 RESID 220 (G): 3.484 ----- 1.415 -1.000 ----- 0.149 RESID 221 (A): 0.536 ----- 1.300 0.546 -2.589 -0.596 RESID 222 (Y): 0.739 ----- 1.095 1.281 -0.457 -0.364 RESID 223 (V): -2.475 ----- 1.338 -0.502 -1.817 -0.417 RESID 224 (S): -3.041 ----- 3.333 -0.090 0.840 0.096 RESID 225 (A): 4.996 ----- 3.582 1.543 -1.096 1.443 RESID 226 (I): 2.038 ----- 0.020 1.108 -2.731 -0.739 RESID 227 (A): 0.874 ----- -0.240 2.628 -1.078 -1.180 RESID 228 (Q): 4.626 ----- -0.343 -1.178 1.425 0.018 RESID 229 (T): 4.664 ----- -2.505 -1.965 0.629 -0.294 RESID 230 (E): -4.702 ----- 0.651 0.449 -0.757 -0.965 RESID 231 (K): 5.423 ----- 2.514 0.350 0.005 0.680 RESID 232 (S): 0.939 ----- -0.166 -0.084 1.049 1.042 RESID 233 (I): -2.944 ----- 1.794 -0.311 1.045 -0.010 RESID 234 (E): -5.321 ----- 1.053 0.895 1.498 0.292 RESID 235 (D): -1.918 ----- -0.147 -1.137 -0.330 0.302 RESID 236 (N): 1.014 ----- 0.361 -0.201 0.028 -0.048 RESID 237 (P): ----- ----- 0.772 0.283 -0.706 ----- RESID 238 (E): -1.970 ----- 0.367 -1.546 0.013 -0.190 RESID 239 (I): 4.718 ----- 1.664 -0.419 -0.900 0.452 DATA CS_STAT_INFO N RMS: 3.732 ppm Count: 207 Average Difference: 0.571 +/- 3.697 ppm DATA CS_STAT_INFO HA RMS: 0.701 ppm Count: 1 Average Difference: 0.701 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.508 ppm Count: 216 Average Difference: -0.839 +/- 1.256 ppm DATA CS_STAT_INFO CA RMS: 1.302 ppm Count: 220 Average Difference: -0.122 +/- 1.299 ppm DATA CS_STAT_INFO CB RMS: 2.220 ppm Count: 189 Average Difference: 0.250 +/- 2.212 ppm DATA CS_STAT_INFO HN RMS: 0.809 ppm Count: 208 Average Difference: -0.191 +/- 0.788 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): C 174.818 174.818 174.163 0.655 RESID 2 (S): CA 58.418 58.418 57.578 0.840 RESID 2 (S): CB 64.052 64.052 63.965 0.087 RESID 3 (A): N 125.940 125.940 124.531 1.409 RESID 3 (A): C 177.844 177.844 176.119 1.725 RESID 3 (A): CA 52.489 52.489 53.514 -1.025 RESID 3 (A): CB 19.149 19.149 17.812 1.337 RESID 3 (A): H 8.433 8.433 8.871 -0.438 RESID 4 (A): N 123.556 123.556 118.232 5.324 RESID 4 (A): C 177.920 177.920 175.351 2.569 RESID 4 (A): CA 52.100 52.100 51.868 0.232 RESID 4 (A): CB 19.383 19.383 20.587 -1.204 RESID 4 (A): H 8.263 8.263 8.160 0.103 RESID 5 (D): N 120.523 120.523 118.832 1.691 RESID 5 (D): C 176.127 176.127 174.486 1.641 RESID 5 (D): CA 54.679 54.679 54.489 0.190 RESID 5 (D): CB 41.618 41.618 41.632 -0.014 RESID 5 (D): H 8.261 8.261 8.418 -0.157 RESID 6 (L): N 121.097 121.097 122.849 -1.752 RESID 6 (L): C 176.291 176.291 175.187 1.104 RESID 6 (L): CA 54.140 54.140 54.287 -0.147 RESID 6 (L): CB 43.298 43.298 41.781 1.517 RESID 6 (L): H 8.283 8.283 7.803 0.480 RESID 7 (E): N 121.518 121.518 122.259 -0.741 RESID 7 (E): C 176.537 176.537 175.801 0.736 RESID 7 (E): CA 54.411 54.411 54.359 0.052 RESID 7 (E): CB 33.355 33.355 31.217 2.138 RESID 7 (E): H 9.137 9.137 8.514 0.623 RESID 8 (L): N 117.214 117.214 124.916 -7.702 RESID 8 (L): C 178.166 178.166 175.289 2.877 RESID 8 (L): CA 53.556 53.556 54.230 -0.673 RESID 8 (L): CB 44.193 44.193 43.282 0.910 RESID 8 (L): H 8.295 8.295 8.184 0.111 RESID 9 (E): N 120.924 120.924 121.383 -0.459 RESID 9 (E): C 175.277 175.277 174.297 0.980 RESID 9 (E): CA 55.153 55.153 53.952 1.201 RESID 9 (E): CB 34.328 34.328 34.196 0.132 RESID 9 (E): H 8.667 8.667 8.369 0.298 RESID 10 (R): N 132.313 132.313 126.926 5.387 RESID 10 (R): C 175.970 175.970 175.642 0.328 RESID 10 (R): CA 59.205 59.205 56.643 2.562 RESID 10 (R): CB 28.592 28.592 30.823 -2.231 RESID 10 (R): H 9.451 9.451 8.964 0.487 RESID 11 (A): N 126.988 126.988 129.405 -2.417 RESID 11 (A): C 177.051 177.051 176.585 0.466 RESID 11 (A): CA 52.299 52.299 53.480 -1.181 RESID 11 (A): CB 23.608 23.608 20.107 3.501 RESID 11 (A): H 9.053 9.053 8.478 0.575 RESID 12 (A): N 116.145 116.145 119.667 -3.522 RESID 12 (A): C 175.963 175.963 174.813 1.150 RESID 12 (A): CA 51.944 51.944 51.495 0.449 RESID 12 (A): CB 22.415 22.415 20.324 2.091 RESID 12 (A): H 7.662 7.662 7.665 -0.003 RESID 13 (D): N 119.698 119.698 118.543 1.155 RESID 13 (D): C 176.304 176.304 175.867 0.437 RESID 13 (D): CA 54.141 54.141 52.326 1.815 RESID 13 (D): CB 41.541 41.541 43.618 -2.077 RESID 13 (D): H 8.554 8.554 8.391 0.163 RESID 14 (V): N 121.604 121.604 118.712 2.892 RESID 14 (V): C 174.782 174.782 174.603 0.179 RESID 14 (V): CA 63.357 63.357 62.993 0.364 RESID 14 (V): CB 29.899 29.899 31.169 -1.270 RESID 14 (V): H 8.957 8.957 8.353 0.604 RESID 15 (K): N 124.201 124.201 126.463 -2.262 RESID 15 (K): C 173.508 173.508 174.711 -1.203 RESID 15 (K): CA 54.779 54.779 56.349 -1.570 RESID 15 (K): CB 34.011 34.011 35.666 -1.655 RESID 15 (K): H 6.963 6.963 7.758 -0.795 RESID 16 (W): N 123.000 123.000 130.197 -7.197 RESID 16 (W): C 176.334 176.334 174.982 1.352 RESID 16 (W): CA 57.322 57.322 57.959 -0.637 RESID 16 (W): CB 29.141 29.141 29.062 0.079 RESID 16 (W): H 8.820 8.820 8.663 0.157 RESID 17 (E): N 132.074 132.074 127.157 4.917 RESID 17 (E): C 176.750 176.750 174.686 2.064 RESID 17 (E): CA 54.573 54.573 56.085 -1.512 RESID 17 (E): CB 30.077 30.077 30.167 -0.090 RESID 17 (E): H 9.214 9.214 7.959 1.255 RESID 18 (D): N 126.592 126.592 121.542 5.050 RESID 18 (D): C 177.312 177.312 176.525 0.787 RESID 18 (D): CA 56.970 56.970 55.419 1.551 RESID 18 (D): CB 41.184 41.184 41.486 -0.302 RESID 18 (D): H 8.734 8.734 8.227 0.507 RESID 19 (Q): N 117.887 117.887 117.784 0.103 RESID 19 (Q): C 175.210 175.210 174.175 1.035 RESID 19 (Q): CA 55.079 55.079 54.922 0.157 RESID 19 (Q): CB 27.577 27.577 30.322 -2.745 RESID 19 (Q): H 8.751 8.751 8.148 0.603 RESID 20 (A): N 123.133 123.133 121.819 1.314 RESID 20 (A): C 177.872 177.872 177.499 0.373 RESID 20 (A): CA 51.939 51.939 52.684 -0.745 RESID 20 (A): CB 20.176 20.176 17.140 3.036 RESID 20 (A): H 7.358 7.358 7.885 -0.527 RESID 21 (E): N 121.158 121.158 120.365 0.793 RESID 21 (E): C 174.814 174.814 175.774 -0.960 RESID 21 (E): CA 56.439 56.439 55.069 1.370 RESID 21 (E): CB 30.540 30.540 31.702 -1.162 RESID 21 (E): H 8.068 8.068 8.153 -0.085 RESID 22 (I): N 123.532 123.532 121.149 2.383 RESID 22 (I): C 177.749 177.749 174.762 2.987 RESID 22 (I): CA 59.762 59.762 60.978 -1.216 RESID 22 (I): CB 38.823 38.823 40.727 -1.904 RESID 22 (I): H 8.253 8.253 8.421 -0.168 RESID 23 (S): N 120.415 120.415 123.459 -3.044 RESID 23 (S): C 178.931 178.931 174.546 4.385 RESID 23 (S): CA 57.297 57.297 59.032 -1.735 RESID 23 (S): CB 65.028 65.028 65.444 -0.416 RESID 23 (S): H 8.826 8.826 8.465 0.361 RESID 24 (G): N 109.637 109.637 111.492 -1.855 RESID 24 (G): C 173.968 173.968 173.904 0.064 RESID 24 (G): CA 44.986 44.986 46.438 -1.452 RESID 24 (G): H 8.344 8.344 8.269 0.075 RESID 25 (S): N 114.322 114.322 119.083 -4.761 RESID 25 (S): C 173.083 173.083 173.573 -0.490 RESID 25 (S): CA 57.817 57.817 57.840 -0.023 RESID 25 (S): CB 64.378 64.378 63.260 1.118 RESID 25 (S): H 7.512 7.512 8.217 -0.705 RESID 26 (S): N 112.681 112.681 121.428 -8.747 RESID 26 (S): C 172.520 172.520 173.622 -1.102 RESID 26 (S): CA 54.532 54.532 57.850 -3.318 RESID 26 (S): CB 63.513 63.513 62.668 0.845 RESID 26 (S): H 8.390 8.390 7.989 0.401 RESID 27 (P): C 175.326 175.326 176.599 -1.273 RESID 27 (P): CA 62.891 62.891 62.666 0.225 RESID 27 (P): CB 32.122 32.122 32.164 -0.042 RESID 28 (I): N 117.805 117.805 120.090 -2.285 RESID 28 (I): C 176.830 176.830 176.417 0.413 RESID 28 (I): CA 60.928 60.928 60.437 0.491 RESID 28 (I): CB 38.464 38.464 36.313 2.151 RESID 28 (I): H 8.068 8.068 8.153 -0.085 RESID 29 (L): N 126.813 126.813 129.725 -2.912 RESID 29 (L): C 176.201 176.201 175.318 0.883 RESID 29 (L): CA 53.655 53.655 53.714 -0.059 RESID 29 (L): CB 46.154 46.154 46.396 -0.242 RESID 29 (L): H 8.740 8.740 8.299 0.441 RESID 30 (S): N 118.818 118.818 117.055 1.763 RESID 30 (S): CA 58.364 58.364 57.351 1.013 RESID 30 (S): CB 63.522 63.522 63.727 -0.205 RESID 30 (S): H 8.920 8.920 8.250 0.670 RESID 31 (I): N 119.416 119.416 124.961 -5.545 RESID 31 (I): C 176.112 176.112 175.963 0.149 RESID 31 (I): CA 58.478 58.478 60.123 -1.645 RESID 31 (I): CB 42.961 42.961 40.653 2.308 RESID 31 (I): H 8.291 8.291 8.076 0.215 RESID 32 (T): N 115.858 115.858 118.893 -3.035 RESID 32 (T): C 173.764 173.764 174.478 -0.714 RESID 32 (T): CA 60.786 60.786 60.980 -0.194 RESID 32 (T): CB 70.836 70.836 68.761 2.075 RESID 32 (T): H 8.908 8.908 8.530 0.378 RESID 33 (I): N 124.516 124.516 127.784 -3.268 RESID 33 (I): C 177.171 177.171 176.236 0.935 RESID 33 (I): CA 61.153 61.153 60.317 0.836 RESID 33 (I): CB 39.260 39.260 37.145 2.115 RESID 33 (I): H 8.623 8.623 8.330 0.293 RESID 34 (S): N 123.627 123.627 120.731 2.896 RESID 34 (S): C 176.264 176.264 173.932 2.332 RESID 34 (S): CA 58.294 58.294 56.680 1.614 RESID 34 (S): CB 64.470 64.470 65.980 -1.510 RESID 34 (S): H 8.832 8.832 8.636 0.196 RESID 35 (E): N 119.589 119.589 126.023 -6.434 RESID 35 (E): C 176.550 176.550 176.409 0.141 RESID 35 (E): CA 59.132 59.132 58.023 1.109 RESID 35 (E): CB 28.634 28.634 29.082 -0.448 RESID 35 (E): H 8.838 8.838 9.207 -0.369 RESID 36 (D): N 114.406 114.406 115.988 -1.582 RESID 36 (D): C 177.064 177.064 177.139 -0.075 RESID 36 (D): CA 52.677 52.677 56.943 -4.266 RESID 36 (D): CB 39.890 39.890 38.993 0.897 RESID 36 (D): H 7.709 7.709 8.581 -0.872 RESID 37 (G): N 107.447 107.447 110.093 -2.646 RESID 37 (G): C 175.396 175.396 174.709 0.687 RESID 37 (G): CA 46.784 46.784 45.516 1.268 RESID 37 (G): H 8.064 8.064 8.107 -0.043 RESID 38 (S): N 116.895 116.895 116.230 0.665 RESID 38 (S): C 174.769 174.769 173.034 1.735 RESID 38 (S): CA 58.731 58.731 57.275 1.456 RESID 38 (S): CB 63.539 63.539 64.906 -1.367 RESID 38 (S): H 8.033 8.033 7.845 0.188 RESID 39 (M): N 125.939 125.939 118.272 7.667 RESID 39 (M): C 176.098 176.098 174.406 1.692 RESID 39 (M): CA 55.144 55.144 54.994 0.150 RESID 39 (M): CB 34.528 34.528 37.347 -2.819 RESID 39 (M): H 9.170 9.170 8.484 0.686 RESID 40 (S): N 114.565 114.565 114.752 -0.187 RESID 40 (S): C 173.430 173.430 172.133 1.297 RESID 40 (S): CA 57.071 57.071 57.647 -0.576 RESID 40 (S): CB 65.778 65.778 66.017 -0.240 RESID 40 (S): H 8.443 8.443 8.762 -0.319 RESID 41 (I): N 124.144 124.144 122.195 1.949 RESID 41 (I): C 177.097 177.097 176.392 0.705 RESID 41 (I): CA 62.405 62.405 60.042 2.363 RESID 41 (I): CB 37.829 37.829 36.438 1.391 RESID 41 (I): H 8.910 8.910 8.593 0.317 RESID 42 (K): N 129.562 129.562 125.172 4.390 RESID 42 (K): C 176.844 176.844 175.735 1.109 RESID 42 (K): CA 57.101 57.101 57.399 -0.298 RESID 42 (K): CB 32.713 32.713 29.367 3.346 RESID 42 (K): H 8.661 8.661 8.624 0.037 RESID 46 (E): H 8.296 8.296 8.328 -0.032 RESID 47 (E): N 122.151 122.151 122.794 -0.643 RESID 47 (E): C 177.260 177.260 175.271 1.989 RESID 47 (E): CA 56.772 56.772 55.651 1.121 RESID 47 (E): CB 29.912 29.912 30.914 -1.002 RESID 47 (E): H 8.471 8.471 8.418 0.053 RESID 48 (Q): N 121.644 121.644 120.305 1.339 RESID 48 (Q): C 176.917 176.917 173.743 3.174 RESID 48 (Q): CA 55.839 55.839 55.254 0.585 RESID 48 (Q): CB 29.274 29.274 32.141 -2.866 RESID 48 (Q): H 8.486 8.486 8.621 -0.135 RESID 49 (T): N 115.991 115.991 115.563 0.428 RESID 49 (T): C 175.373 175.373 175.120 0.253 RESID 49 (T): CA 61.987 61.987 60.789 1.198 RESID 49 (T): CB 69.915 69.915 69.876 0.038 RESID 49 (T): H 8.271 8.271 8.343 -0.072 RESID 50 (L): N 124.864 124.864 121.553 3.311 RESID 50 (L): C 178.744 178.744 177.690 1.054 RESID 50 (L): CA 55.600 55.600 55.189 0.411 RESID 50 (L): CB 41.789 41.789 42.435 -0.646 RESID 50 (L): H 8.387 8.387 8.516 -0.129 RESID 51 (G): N 109.791 109.791 106.422 3.369 RESID 51 (G): C 175.578 175.578 174.707 0.871 RESID 51 (G): CA 45.461 45.461 43.720 1.741 RESID 51 (G): H 8.442 8.442 7.720 0.722 RESID 54 (G): C 175.240 175.240 174.645 0.595 RESID 54 (G): CA 44.919 44.919 44.438 0.481 RESID 55 (S): N 115.566 115.566 118.144 -2.578 RESID 55 (S): C 176.034 176.034 176.300 -0.266 RESID 55 (S): CA 58.579 58.579 58.755 -0.176 RESID 55 (S): CB 63.944 63.944 63.589 0.355 RESID 55 (S): H 8.364 8.364 8.540 -0.176 RESID 56 (G): N 110.809 110.809 109.884 0.925 RESID 56 (G): C 175.569 175.569 175.280 0.289 RESID 56 (G): CA 45.599 45.599 45.483 0.116 RESID 56 (G): H 8.533 8.533 8.361 0.172 RESID 59 (G): C 174.320 174.320 174.816 -0.496 RESID 59 (G): CA 45.298 45.298 45.286 0.012 RESID 60 (E): N 121.154 121.154 120.401 0.753 RESID 60 (E): C 177.130 177.130 177.286 -0.156 RESID 60 (E): CA 56.817 56.817 56.741 0.076 RESID 60 (E): CB 29.884 29.884 29.672 0.212 RESID 60 (E): H 8.309 8.309 8.412 -0.103 RESID 61 (F): N 120.679 120.679 119.165 1.514 RESID 61 (F): C 176.283 176.283 174.804 1.479 RESID 61 (F): CA 57.649 57.649 58.191 -0.542 RESID 61 (F): CB 39.121 39.121 37.714 1.407 RESID 61 (F): H 8.336 8.336 8.004 0.332 RESID 62 (A): N 126.042 126.042 123.979 2.063 RESID 62 (A): C 178.416 178.416 176.763 1.653 RESID 62 (A): CA 52.718 52.718 51.153 1.565 RESID 62 (A): CB 19.000 19.000 17.872 1.128 RESID 62 (A): H 8.117 8.117 8.033 0.084 RESID 63 (G): N 107.177 107.177 109.597 -2.420 RESID 63 (G): C 174.354 174.354 174.328 0.026 RESID 63 (G): CA 45.255 45.255 44.739 0.516 RESID 63 (G): H 7.633 7.633 7.819 -0.186 RESID 64 (V): N 119.038 119.038 121.576 -2.538 RESID 64 (V): C 176.436 176.436 174.205 2.231 RESID 64 (V): CA 62.228 62.228 60.394 1.834 RESID 64 (V): CB 32.332 32.332 32.203 0.130 RESID 64 (V): H 7.828 7.828 7.438 0.391 RESID 65 (L): N 125.286 125.286 117.371 7.915 RESID 65 (L): C 177.003 177.003 174.641 2.362 RESID 65 (L): CA 54.757 54.757 54.912 -0.155 RESID 65 (L): CB 41.759 41.759 40.879 0.880 RESID 65 (L): H 8.108 8.108 7.536 0.572 RESID 66 (W): N 121.659 121.659 124.815 -3.156 RESID 66 (W): C 176.126 176.126 175.174 0.952 RESID 66 (W): CA 56.961 56.961 54.666 2.295 RESID 66 (W): CB 29.776 29.776 29.779 -0.003 RESID 66 (W): H 7.952 7.952 8.578 -0.626 RESID 67 (D): N 121.666 121.666 123.681 -2.015 RESID 67 (D): C 176.127 176.127 174.050 2.077 RESID 67 (D): CA 54.200 54.200 54.900 -0.700 RESID 67 (D): CB 41.457 41.457 43.234 -1.777 RESID 67 (D): H 8.266 8.266 8.147 0.119 RESID 68 (V): N 121.036 121.036 117.496 3.540 RESID 68 (V): C 175.255 175.255 172.950 2.305 RESID 68 (V): CA 59.916 59.916 57.760 2.156 RESID 68 (V): CB 32.229 32.229 34.431 -2.202 RESID 68 (V): H 7.954 7.954 8.822 -0.868 RESID 69 (P): C 177.494 177.494 176.242 1.252 RESID 69 (P): CA 63.246 63.246 61.392 1.854 RESID 69 (P): CB 31.634 31.634 31.522 0.112 RESID 70 (S): N 117.420 117.420 120.677 -3.257 RESID 70 (S): C 172.881 172.881 174.777 -1.896 RESID 70 (S): CA 56.807 56.807 56.704 0.103 RESID 70 (S): CB 63.403 63.403 62.640 0.763 RESID 70 (S): H 8.402 8.402 7.995 0.407 RESID 73 (P): C 177.762 177.762 176.283 1.479 RESID 73 (P): CA 63.000 63.000 63.597 -0.597 RESID 73 (P): CB 31.595 31.595 31.179 0.416 RESID 74 (V): N 119.837 119.837 123.084 -3.247 RESID 74 (V): C 177.459 177.459 177.159 0.300 RESID 74 (V): CA 62.384 62.384 61.969 0.415 RESID 74 (V): CB 32.410 32.410 32.612 -0.202 RESID 74 (V): H 8.187 8.187 8.238 -0.051 RESID 75 (G): N 112.072 112.072 110.197 1.875 RESID 75 (G): C 174.507 174.507 174.424 0.083 RESID 75 (G): CA 45.145 45.145 45.569 -0.423 RESID 75 (G): H 8.430 8.430 8.556 -0.126 RESID 76 (K): N 121.004 121.004 125.374 -4.370 RESID 76 (K): C 177.041 177.041 175.191 1.850 RESID 76 (K): CA 56.142 56.142 55.892 0.251 RESID 76 (K): CB 32.895 32.895 31.507 1.388 RESID 76 (K): H 8.207 8.207 7.845 0.362 RESID 77 (A): N 124.982 124.982 127.145 -2.163 RESID 77 (A): C 178.111 178.111 175.149 2.962 RESID 77 (A): CA 52.860 52.860 51.487 1.373 RESID 77 (A): CB 18.986 18.986 20.239 -1.253 RESID 77 (A): H 8.431 8.431 7.715 0.716 RESID 81 (D): N 119.416 119.416 122.768 -3.352 RESID 81 (D): C 177.906 177.906 175.071 2.835 RESID 81 (D): CA 55.828 55.828 54.766 1.062 RESID 81 (D): CB 40.359 40.359 42.720 -2.361 RESID 81 (D): H 7.783 7.783 8.627 -0.844 RESID 82 (G): N 107.560 107.560 112.959 -5.399 RESID 82 (G): C 172.007 172.007 171.451 0.556 RESID 82 (G): CA 45.403 45.403 45.479 -0.076 RESID 82 (G): H 8.798 8.798 8.711 0.087 RESID 83 (A): N 122.533 122.533 124.000 -1.467 RESID 83 (A): C 177.344 177.344 175.288 2.056 RESID 83 (A): CA 50.920 50.920 49.745 1.175 RESID 83 (A): CB 19.604 19.604 21.862 -2.258 RESID 83 (A): H 9.377 9.377 7.605 1.772 RESID 84 (Y): N 122.717 122.717 120.230 2.487 RESID 84 (Y): C 175.579 175.579 175.854 -0.275 RESID 84 (Y): CA 57.131 57.131 56.633 0.498 RESID 84 (Y): CB 42.788 42.788 42.592 0.196 RESID 84 (Y): H 9.506 9.506 8.598 0.908 RESID 85 (R): N 116.594 116.594 122.727 -6.133 RESID 85 (R): C 175.587 175.587 175.255 0.332 RESID 85 (R): CA 55.330 55.330 55.534 -0.204 RESID 85 (R): CB 32.676 32.676 31.562 1.114 RESID 85 (R): H 9.170 9.170 8.769 0.401 RESID 86 (I): N 121.076 121.076 119.991 1.085 RESID 86 (I): C 176.096 176.096 173.698 2.398 RESID 86 (I): CA 61.131 61.131 59.191 1.940 RESID 86 (I): CB 38.654 38.654 41.503 -2.849 RESID 86 (I): H 8.816 8.816 8.633 0.183 RESID 87 (K): N 126.301 126.301 123.307 2.994 RESID 87 (K): C 174.688 174.688 174.818 -0.130 RESID 87 (K): CA 54.547 54.547 53.674 0.873 RESID 87 (K): CB 35.732 35.732 35.994 -0.262 RESID 87 (K): H 9.562 9.562 8.724 0.838 RESID 88 (Q): N 121.343 121.343 118.148 3.195 RESID 88 (Q): C 176.135 176.135 174.190 1.945 RESID 88 (Q): CA 54.389 54.389 54.126 0.263 RESID 88 (Q): CB 32.781 32.781 33.507 -0.726 RESID 88 (Q): H 9.180 9.180 8.555 0.625 RESID 89 (K): N 131.180 131.180 124.449 6.731 RESID 89 (K): C 176.300 176.300 175.670 0.630 RESID 89 (K): CA 57.509 57.509 54.980 2.529 RESID 89 (K): CB 32.282 32.282 33.407 -1.125 RESID 89 (K): H 9.184 9.184 8.429 0.755 RESID 90 (G): N 115.574 115.574 111.084 4.490 RESID 90 (G): C 175.100 175.100 173.208 1.892 RESID 90 (G): CA 44.353 44.353 45.422 -1.069 RESID 90 (G): H 7.976 7.976 8.630 -0.654 RESID 91 (I): N 120.578 120.578 119.166 1.412 RESID 91 (I): C 176.607 176.607 175.539 1.068 RESID 91 (I): CA 58.446 58.446 61.792 -3.346 RESID 91 (I): CB 37.677 37.677 36.168 1.509 RESID 91 (I): H 8.412 8.412 8.383 0.029 RESID 92 (L): N 118.690 118.690 115.451 3.239 RESID 92 (L): C 177.453 177.453 176.182 1.271 RESID 92 (L): CA 54.556 54.556 55.305 -0.749 RESID 92 (L): CB 41.478 41.478 39.451 2.027 RESID 92 (L): H 8.300 8.300 8.333 -0.033 RESID 93 (G): N 107.203 107.203 104.571 2.632 RESID 93 (G): C 174.004 174.004 171.504 2.500 RESID 93 (G): CA 44.548 44.548 45.344 -0.796 RESID 93 (G): H 7.405 7.405 7.493 -0.088 RESID 94 (Y): N 120.715 120.715 122.937 -2.222 RESID 94 (Y): C 177.338 177.338 174.026 3.312 RESID 94 (Y): CA 58.629 58.629 56.608 2.021 RESID 94 (Y): CB 40.670 40.670 38.827 1.843 RESID 94 (Y): H 8.964 8.964 8.682 0.282 RESID 95 (S): N 115.389 115.389 121.312 -5.923 RESID 95 (S): C 174.208 174.208 172.062 2.146 RESID 95 (S): CA 57.526 57.526 57.212 0.314 RESID 95 (S): CB 65.490 65.490 67.182 -1.692 RESID 95 (S): H 8.603 8.603 8.355 0.248 RESID 96 (Q): N 125.159 125.159 124.562 0.597 RESID 96 (Q): CA 56.214 56.214 55.787 0.427 RESID 96 (Q): CB 28.207 28.207 28.929 -0.722 RESID 96 (Q): H 9.368 9.368 8.859 0.509 RESID 97 (I): N 119.920 119.920 120.926 -1.006 RESID 97 (I): C 175.406 175.406 175.266 0.140 RESID 97 (I): CA 60.743 60.743 60.246 0.497 RESID 97 (I): CB 38.883 38.883 40.366 -1.483 RESID 97 (I): H 8.646 8.646 8.468 0.178 RESID 98 (G): N 107.772 107.772 107.557 0.215 RESID 98 (G): C 171.754 171.754 172.398 -0.644 RESID 98 (G): CA 46.304 46.304 42.996 3.308 RESID 98 (G): H 7.696 7.696 7.808 -0.112 RESID 99 (A): N 123.594 123.594 121.379 2.215 RESID 99 (A): C 176.061 176.061 176.546 -0.485 RESID 99 (A): CA 50.975 50.975 49.976 0.999 RESID 99 (A): CB 23.502 23.502 21.751 1.751 RESID 99 (A): H 9.138 9.138 8.145 0.994 RESID 100 (G): N 104.159 104.159 109.603 -5.444 RESID 100 (G): C 173.928 173.928 172.630 1.298 RESID 100 (G): CA 46.905 46.905 43.518 3.387 RESID 100 (G): H 8.789 8.789 8.495 0.294 RESID 101 (V): N 115.725 115.725 119.576 -3.851 RESID 101 (V): C 175.575 175.575 174.076 1.499 RESID 101 (V): CA 59.960 59.960 60.228 -0.268 RESID 101 (V): CB 36.539 36.539 35.096 1.442 RESID 101 (V): H 8.390 8.390 7.610 0.780 RESID 102 (Y): N 134.432 134.432 128.557 5.875 RESID 102 (Y): C 175.713 175.713 173.036 2.677 RESID 102 (Y): CA 57.449 57.449 56.847 0.602 RESID 102 (Y): CB 41.243 41.243 43.203 -1.960 RESID 102 (Y): H 10.090 10.090 9.299 0.791 RESID 103 (K): N 127.768 127.768 125.345 2.423 RESID 103 (K): C 175.474 175.474 175.889 -0.415 RESID 103 (K): CA 56.447 56.447 54.853 1.594 RESID 103 (K): CB 36.408 36.408 35.457 0.951 RESID 103 (K): H 8.975 8.975 8.410 0.565 RESID 104 (E): N 126.073 126.073 124.573 1.500 RESID 104 (E): C 177.314 177.314 175.997 1.317 RESID 104 (E): CA 56.763 56.763 58.827 -2.063 RESID 104 (E): CB 27.964 27.964 29.219 -1.255 RESID 104 (E): H 9.303 9.303 8.942 0.361 RESID 105 (G): N 104.651 104.651 106.539 -1.888 RESID 105 (G): C 174.420 174.420 172.804 1.616 RESID 105 (G): CA 45.847 45.847 45.382 0.465 RESID 105 (G): H 8.586 8.586 7.933 0.653 RESID 106 (T): N 117.019 117.019 113.765 3.254 RESID 106 (T): C 172.846 172.846 172.282 0.564 RESID 106 (T): CA 60.955 60.955 60.489 0.466 RESID 106 (T): CB 71.878 71.878 71.059 0.819 RESID 106 (T): H 7.478 7.478 7.593 -0.115 RESID 107 (F): N 126.127 126.127 126.426 -0.299 RESID 107 (F): C 173.267 173.267 173.783 -0.516 RESID 107 (F): CA 57.375 57.375 56.817 0.558 RESID 107 (F): CB 40.046 40.046 42.471 -2.425 RESID 107 (F): H 9.007 9.007 9.148 -0.141 RESID 108 (H): N 126.799 126.799 129.325 -2.526 RESID 108 (H): C 174.178 174.178 173.319 0.859 RESID 108 (H): CA 55.778 55.778 54.377 1.401 RESID 108 (H): CB 30.587 30.587 33.037 -2.450 RESID 108 (H): H 7.972 7.972 8.573 -0.601 RESID 109 (T): N 116.641 116.641 119.077 -2.436 RESID 109 (T): C 173.754 173.754 172.732 1.022 RESID 109 (T): CA 60.602 60.602 59.652 0.950 RESID 109 (T): CB 67.918 67.918 70.825 -2.907 RESID 109 (T): H 8.946 8.946 8.797 0.149 RESID 110 (M): N 116.709 116.709 118.504 -1.795 RESID 110 (M): C 177.998 177.998 174.759 3.239 RESID 110 (M): CA 55.200 55.200 54.679 0.521 RESID 110 (M): CB 33.671 33.671 35.771 -2.100 RESID 110 (M): H 8.638 8.638 8.348 0.290 RESID 111 (W): N 125.294 125.294 125.236 0.058 RESID 111 (W): C 178.725 178.725 177.166 1.559 RESID 111 (W): CA 61.379 61.379 60.077 1.302 RESID 111 (W): CB 27.279 27.279 31.863 -4.584 RESID 111 (W): H 7.426 7.426 8.428 -1.002 RESID 112 (H): N 111.409 111.409 117.136 -5.727 RESID 112 (H): C 175.936 175.936 176.342 -0.406 RESID 112 (H): CA 58.899 58.899 58.556 0.343 RESID 112 (H): CB 28.972 28.972 29.759 -0.787 RESID 112 (H): H 9.145 9.145 8.344 0.801 RESID 113 (V): N 119.200 119.200 114.138 5.062 RESID 113 (V): C 176.295 176.295 175.723 0.572 RESID 113 (V): CA 65.278 65.278 63.617 1.661 RESID 113 (V): CB 30.980 30.980 32.196 -1.216 RESID 113 (V): H 7.044 7.044 7.864 -0.820 RESID 114 (T): N 100.665 100.665 112.850 -12.185 RESID 114 (T): CA 60.972 60.972 61.265 -0.293 RESID 114 (T): CB 69.811 69.811 71.190 -1.379 RESID 114 (T): H 6.258 6.258 7.103 -0.845 RESID 115 (R): N 120.963 120.963 123.814 -2.851 RESID 115 (R): C 176.193 176.193 175.757 0.436 RESID 115 (R): CA 56.335 56.335 55.672 0.663 RESID 115 (R): CB 31.507 31.507 28.548 2.959 RESID 115 (R): H 8.904 8.904 8.703 0.201 RESID 116 (G): N 100.910 100.910 106.845 -5.935 RESID 116 (G): C 173.731 173.731 173.702 0.029 RESID 116 (G): CA 44.962 44.962 44.899 0.063 RESID 116 (G): H 6.809 6.809 7.449 -0.640 RESID 117 (A): N 120.615 120.615 120.800 -0.185 RESID 117 (A): C 178.516 178.516 175.690 2.826 RESID 117 (A): CA 52.264 52.264 51.052 1.212 RESID 117 (A): CB 19.398 19.398 20.947 -1.549 RESID 117 (A): H 7.333 7.333 7.608 -0.275 RESID 118 (V): N 120.310 120.310 117.746 2.564 RESID 118 (V): C 174.718 174.718 174.659 0.059 RESID 118 (V): CA 58.428 58.428 60.898 -2.470 RESID 118 (V): CB 31.917 31.917 33.681 -1.764 RESID 118 (V): H 8.421 8.421 7.782 0.639 RESID 119 (L): N 122.335 122.335 127.735 -5.400 RESID 119 (L): C 176.670 176.670 176.459 0.211 RESID 119 (L): CA 52.937 52.937 53.997 -1.060 RESID 119 (L): CB 44.403 44.403 43.156 1.247 RESID 119 (L): H 7.921 7.921 8.567 -0.646 RESID 120 (M): N 116.682 116.682 111.995 4.687 RESID 120 (M): HA 4.313 4.313 5.152 -0.839 RESID 120 (M): CB 14.262 14.262 35.514 -21.252 RESID 120 (M): H 8.260 8.260 8.807 -0.547 RESID 121 (H): N 119.848 119.848 120.599 -0.751 RESID 121 (H): C 175.263 175.263 175.878 -0.615 RESID 121 (H): CA 56.430 56.430 55.948 0.482 RESID 121 (H): CB 32.123 32.123 30.949 1.174 RESID 121 (H): H 8.821 8.821 8.333 0.488 RESID 122 (K): N 128.348 128.348 127.307 1.041 RESID 122 (K): C 177.400 177.400 175.975 1.425 RESID 122 (K): CA 57.092 57.092 57.429 -0.337 RESID 122 (K): CB 29.525 29.525 29.639 -0.114 RESID 122 (K): H 9.511 9.511 9.138 0.373 RESID 123 (G): N 104.334 104.334 103.440 0.894 RESID 123 (G): C 174.443 174.443 173.772 0.671 RESID 123 (G): CA 45.310 45.310 44.803 0.507 RESID 123 (G): H 8.780 8.780 8.437 0.343 RESID 124 (K): N 121.861 121.861 121.239 0.622 RESID 124 (K): C 175.658 175.658 175.801 -0.143 RESID 124 (K): CA 55.025 55.025 54.108 0.917 RESID 124 (K): CB 33.198 33.198 33.367 -0.169 RESID 124 (K): H 7.884 7.884 7.847 0.037 RESID 125 (R): N 123.381 123.381 125.902 -2.521 RESID 125 (R): C 177.103 177.103 175.625 1.478 RESID 125 (R): CA 56.187 56.187 56.239 -0.052 RESID 125 (R): CB 31.811 31.811 31.571 0.240 RESID 125 (R): H 8.408 8.408 8.646 -0.238 RESID 126 (I): N 125.675 125.675 124.454 1.221 RESID 126 (I): C 175.636 175.636 174.007 1.629 RESID 126 (I): CA 61.145 61.145 60.258 0.887 RESID 126 (I): CB 39.048 39.048 42.187 -3.139 RESID 126 (I): H 9.392 9.392 8.613 0.779 RESID 127 (E): N 125.106 125.106 125.620 -0.514 RESID 127 (E): C 175.572 175.572 175.026 0.546 RESID 127 (E): CA 54.564 54.564 53.801 0.763 RESID 127 (E): CB 29.392 29.392 30.195 -0.803 RESID 127 (E): H 8.656 8.656 8.511 0.145 RESID 129 (S): C 174.227 174.227 173.935 0.292 RESID 129 (S): CA 59.132 59.132 58.543 0.589 RESID 129 (S): CB 65.312 65.312 65.251 0.061 RESID 130 (W): N 123.643 123.643 122.483 1.160 RESID 130 (W): C 173.323 173.323 173.404 -0.081 RESID 130 (W): CA 58.046 58.046 57.865 0.180 RESID 130 (W): CB 30.110 30.110 32.693 -2.583 RESID 130 (W): H 7.872 7.872 7.924 -0.052 RESID 131 (A): N 125.303 125.303 127.182 -1.879 RESID 131 (A): C 175.239 175.239 174.448 0.791 RESID 131 (A): CA 51.751 51.751 51.488 0.263 RESID 131 (A): CB 22.736 22.736 21.979 0.757 RESID 131 (A): H 7.125 7.125 7.376 -0.251 RESID 132 (D): N 117.019 117.019 122.178 -5.159 RESID 132 (D): C 176.939 176.939 176.830 0.109 RESID 132 (D): CA 53.270 53.270 53.201 0.069 RESID 132 (D): CB 43.930 43.930 43.543 0.387 RESID 132 (D): H 7.478 7.478 8.698 -1.220 RESID 133 (V): N 125.305 125.305 120.822 4.483 RESID 133 (V): C 177.366 177.366 176.452 0.914 RESID 133 (V): CA 65.864 65.864 64.302 1.562 RESID 133 (V): CB 30.649 30.649 30.916 -0.267 RESID 133 (V): H 8.319 8.319 8.329 -0.010 RESID 134 (K): N 120.649 120.649 121.132 -0.483 RESID 134 (K): C 178.941 178.941 177.822 1.119 RESID 134 (K): CA 59.541 59.541 58.342 1.199 RESID 134 (K): CB 31.672 31.672 33.001 -1.329 RESID 134 (K): H 7.707 7.707 7.683 0.024 RESID 135 (K): N 115.496 115.496 116.944 -1.448 RESID 135 (K): C 176.980 176.980 175.542 1.438 RESID 135 (K): CA 57.092 57.092 55.858 1.234 RESID 135 (K): CB 33.285 33.285 33.147 0.138 RESID 135 (K): H 7.589 7.589 8.205 -0.616 RESID 136 (D): N 116.809 116.809 118.135 -1.326 RESID 136 (D): C 175.653 175.653 174.815 0.838 RESID 136 (D): CA 54.359 54.359 55.197 -0.838 RESID 136 (D): CB 37.604 37.604 40.004 -2.400 RESID 136 (D): H 7.989 7.989 7.931 0.058 RESID 137 (L): N 117.085 117.085 118.240 -1.155 RESID 137 (L): C 175.118 175.118 175.139 -0.021 RESID 137 (L): CA 54.467 54.467 54.094 0.373 RESID 137 (L): CB 46.512 46.512 46.191 0.321 RESID 137 (L): H 7.761 7.761 8.233 -0.472 RESID 138 (I): N 117.920 117.920 120.697 -2.777 RESID 138 (I): C 172.151 172.151 174.389 -2.238 RESID 138 (I): CA 60.392 60.392 59.805 0.587 RESID 138 (I): CB 41.626 41.626 42.046 -0.420 RESID 138 (I): H 8.631 8.631 8.544 0.087 RESID 139 (S): N 120.911 120.911 117.675 3.236 RESID 139 (S): C 174.585 174.585 172.708 1.877 RESID 139 (S): CA 57.041 57.041 56.742 0.299 RESID 139 (S): CB 67.794 67.794 66.220 1.574 RESID 139 (S): H 10.014 10.014 8.503 1.511 RESID 140 (Y): N 120.343 120.343 123.253 -2.910 RESID 140 (Y): C 176.448 176.448 176.449 -0.001 RESID 140 (Y): CA 57.366 57.366 57.294 0.072 RESID 140 (Y): CB 41.005 41.005 41.685 -0.680 RESID 140 (Y): H 9.434 9.434 9.097 0.337 RESID 141 (G): N 112.307 112.307 110.877 1.430 RESID 141 (G): C 173.853 173.853 174.419 -0.566 RESID 141 (G): CA 46.067 46.067 45.328 0.739 RESID 141 (G): H 8.438 8.438 9.290 -0.852 RESID 142 (G): N 107.578 107.578 107.740 -0.162 RESID 142 (G): C 173.376 173.376 172.545 0.831 RESID 142 (G): CA 44.472 44.472 44.957 -0.485 RESID 142 (G): H 7.476 7.476 7.669 -0.193 RESID 143 (G): N 105.755 105.755 108.302 -2.547 RESID 143 (G): C 173.011 173.011 173.714 -0.703 RESID 143 (G): CA 43.928 43.928 44.004 -0.076 RESID 143 (G): H 8.367 8.367 8.343 0.024 RESID 144 (W): N 119.398 119.398 124.235 -4.837 RESID 144 (W): C 179.015 179.015 174.518 4.497 RESID 144 (W): CA 59.983 59.983 56.039 3.944 RESID 144 (W): CB 29.717 29.717 30.137 -0.420 RESID 144 (W): H 8.013 8.013 8.465 -0.452 RESID 145 (K): N 127.239 127.239 124.575 2.664 RESID 145 (K): C 177.583 177.583 174.297 3.286 RESID 145 (K): CA 54.198 54.198 55.659 -1.461 RESID 145 (K): CB 34.922 34.922 33.721 1.201 RESID 145 (K): H 11.388 11.388 7.967 3.421 RESID 146 (L): N 117.331 117.331 124.255 -6.924 RESID 146 (L): C 177.962 177.962 177.185 0.777 RESID 146 (L): CA 55.294 55.294 55.292 0.002 RESID 146 (L): CB 38.844 38.844 43.986 -5.142 RESID 146 (L): H 5.842 5.842 8.429 -2.587 RESID 147 (E): N 120.679 120.679 114.085 6.594 RESID 147 (E): C 177.813 177.813 176.066 1.747 RESID 147 (E): CA 56.067 56.067 56.178 -0.111 RESID 147 (E): CB 32.477 32.477 31.800 0.677 RESID 147 (E): H 9.137 9.137 7.823 1.314 RESID 148 (G): N 108.928 108.928 110.427 -1.499 RESID 148 (G): C 173.596 173.596 173.374 0.222 RESID 148 (G): CA 46.572 46.572 46.352 0.220 RESID 148 (G): H 7.737 7.737 8.174 -0.437 RESID 149 (E): N 125.431 125.431 124.047 1.384 RESID 149 (E): C 176.088 176.088 175.566 0.522 RESID 149 (E): CA 54.544 54.544 54.377 0.167 RESID 149 (E): CB 32.087 32.087 30.972 1.115 RESID 149 (E): H 8.778 8.778 7.798 0.980 RESID 150 (W): N 129.539 129.539 126.246 3.293 RESID 150 (W): C 175.394 175.394 175.928 -0.534 RESID 150 (W): CA 59.394 59.394 57.597 1.797 RESID 150 (W): CB 27.694 27.694 29.775 -2.081 RESID 150 (W): H 9.492 9.492 8.123 1.369 RESID 151 (K): N 130.080 130.080 129.300 0.780 RESID 151 (K): C 173.707 173.707 176.267 -2.560 RESID 151 (K): CA 53.896 53.896 55.869 -1.973 RESID 151 (K): CB 33.185 33.185 33.233 -0.048 RESID 151 (K): H 7.342 7.342 8.415 -1.073 RESID 152 (E): N 121.134 121.134 127.829 -6.695 RESID 152 (E): C 177.820 177.820 176.703 1.117 RESID 152 (E): CA 57.624 57.624 57.976 -0.352 RESID 152 (E): CB 28.808 28.808 29.394 -0.586 RESID 152 (E): H 7.520 7.520 8.955 -1.435 RESID 153 (G): N 112.956 112.956 115.233 -2.277 RESID 153 (G): C 174.929 174.929 173.740 1.189 RESID 153 (G): CA 45.126 45.126 44.663 0.463 RESID 153 (G): H 7.877 7.877 8.723 -0.846 RESID 154 (E): N 119.757 119.757 123.007 -3.250 RESID 154 (E): C 178.104 178.104 175.021 3.083 RESID 154 (E): CA 56.330 56.330 55.137 1.193 RESID 154 (E): CB 30.049 30.049 31.721 -1.671 RESID 154 (E): H 7.888 7.888 8.016 -0.128 RESID 155 (E): C 176.332 176.332 175.108 1.224 RESID 155 (E): CA 57.259 57.259 55.447 1.812 RESID 155 (E): CB 31.415 31.415 30.725 0.690 RESID 156 (V): N 109.669 109.669 120.126 -10.457 RESID 156 (V): C 175.639 175.639 174.016 1.623 RESID 156 (V): CA 58.758 58.758 59.614 -0.856 RESID 156 (V): CB 35.717 35.717 34.654 1.063 RESID 156 (V): H 8.815 8.815 7.691 1.124 RESID 157 (Q): N 116.392 116.392 119.902 -3.510 RESID 157 (Q): C 176.745 176.745 174.926 1.819 RESID 157 (Q): CA 53.863 53.863 53.484 0.379 RESID 157 (Q): CB 29.762 29.762 30.103 -0.341 RESID 157 (Q): H 9.084 9.084 8.029 1.055 RESID 158 (V): N 121.041 121.041 119.287 1.754 RESID 158 (V): C 175.316 175.316 173.739 1.577 RESID 158 (V): CA 61.477 61.477 58.742 2.735 RESID 158 (V): CB 31.391 31.391 35.643 -4.252 RESID 158 (V): H 8.896 8.896 8.725 0.171 RESID 159 (L): N 131.624 131.624 126.393 5.231 RESID 159 (L): C 173.643 173.643 175.926 -2.283 RESID 159 (L): CA 53.179 53.179 53.524 -0.345 RESID 159 (L): CB 39.144 39.144 41.691 -2.547 RESID 159 (L): H 8.280 8.280 7.970 0.310 RESID 160 (A): N 123.063 123.063 127.788 -4.725 RESID 160 (A): C 179.069 179.069 176.492 2.577 RESID 160 (A): CA 52.516 52.516 51.011 1.504 RESID 160 (A): CB 16.726 16.726 18.882 -2.156 RESID 160 (A): H 7.798 7.798 8.921 -1.123 RESID 161 (L): N 129.664 129.664 126.776 2.888 RESID 161 (L): C 175.504 175.504 176.780 -1.276 RESID 161 (L): CA 52.168 52.168 54.407 -2.239 RESID 161 (L): CB 38.848 38.848 40.986 -2.138 RESID 161 (L): H 7.838 7.838 8.298 -0.460 RESID 162 (E): N 120.301 120.301 124.968 -4.667 RESID 162 (E): C 176.904 176.904 175.213 1.691 RESID 162 (E): CA 54.846 54.846 54.285 0.561 RESID 162 (E): CB 29.629 29.629 29.915 -0.286 RESID 162 (E): H 7.987 7.987 7.894 0.093 RESID 163 (P): C 178.600 178.600 177.128 1.472 RESID 163 (P): CA 63.797 63.797 63.585 0.212 RESID 163 (P): CB 31.636 31.636 31.173 0.463 RESID 164 (G): N 111.390 111.390 114.680 -3.290 RESID 164 (G): C 174.128 174.128 174.212 -0.084 RESID 164 (G): CA 45.905 45.905 45.908 -0.003 RESID 164 (G): H 8.890 8.890 8.447 0.443 RESID 165 (K): N 118.153 118.153 118.781 -0.628 RESID 165 (K): C 177.003 177.003 175.000 2.003 RESID 165 (K): CA 53.747 53.747 54.522 -0.775 RESID 165 (K): CB 35.003 35.003 35.852 -0.849 RESID 165 (K): H 7.748 7.748 7.592 0.156 RESID 166 (N): N 120.270 120.270 118.573 1.697 RESID 166 (N): C 174.540 174.540 173.644 0.896 RESID 166 (N): CA 52.401 52.401 52.062 0.339 RESID 166 (N): CB 36.257 36.257 38.084 -1.827 RESID 166 (N): H 8.753 8.753 8.584 0.169 RESID 167 (P): C 175.435 175.435 176.495 -1.060 RESID 167 (P): CA 63.809 63.809 62.925 0.884 RESID 167 (P): CB 31.247 31.247 31.955 -0.708 RESID 168 (R): N 122.982 122.982 126.395 -3.413 RESID 168 (R): C 172.844 172.844 175.617 -2.773 RESID 168 (R): CA 55.388 55.388 53.653 1.735 RESID 168 (R): CB 33.399 33.399 29.234 4.165 RESID 168 (R): H 7.881 7.881 8.536 -0.655 RESID 169 (A): N 126.914 126.914 130.312 -3.398 RESID 169 (A): C 177.504 177.504 176.460 1.044 RESID 169 (A): CA 50.426 50.426 51.759 -1.333 RESID 169 (A): CB 19.823 19.823 19.333 0.490 RESID 169 (A): H 8.492 8.492 8.418 0.074 RESID 170 (V): N 122.053 122.053 124.280 -2.227 RESID 170 (V): C 174.560 174.560 174.350 0.210 RESID 170 (V): CA 61.814 61.814 61.013 0.801 RESID 170 (V): CB 33.817 33.817 34.287 -0.470 RESID 170 (V): H 8.449 8.449 8.714 -0.265 RESID 171 (Q): N 129.880 129.880 126.397 3.483 RESID 171 (Q): C 174.334 174.334 175.349 -1.015 RESID 171 (Q): CA 54.400 54.400 54.877 -0.477 RESID 171 (Q): CB 30.968 30.968 30.163 0.805 RESID 171 (Q): H 9.370 9.370 8.718 0.652 RESID 172 (T): N 117.396 117.396 119.493 -2.097 RESID 172 (T): C 171.373 171.373 173.829 -2.456 RESID 172 (T): CA 60.663 60.663 60.100 0.563 RESID 172 (T): CB 70.489 70.489 71.319 -0.830 RESID 172 (T): H 9.106 9.106 8.156 0.950 RESID 173 (K): N 127.433 127.433 124.775 2.658 RESID 173 (K): C 174.147 174.147 175.144 -0.997 RESID 173 (K): CA 53.075 53.075 53.938 -0.863 RESID 173 (K): CB 32.211 32.211 33.521 -1.310 RESID 173 (K): H 7.956 7.956 8.655 -0.699 RESID 174 (P): C 179.171 179.171 176.321 2.850 RESID 175 (G): N 107.331 107.331 109.715 -2.384 RESID 175 (G): C 173.176 173.176 172.143 1.033 RESID 175 (G): CA 43.346 43.346 43.077 0.269 RESID 175 (G): H 8.669 8.669 8.408 0.261 RESID 176 (L): N 117.403 117.403 114.452 2.951 RESID 176 (L): C 176.252 176.252 174.119 2.133 RESID 176 (L): CA 54.271 54.271 53.215 1.056 RESID 176 (L): CB 46.561 46.561 45.353 1.208 RESID 176 (L): H 8.561 8.561 7.564 0.997 RESID 177 (F): N 119.142 119.142 118.133 1.009 RESID 177 (F): C 176.576 176.576 175.397 1.179 RESID 177 (F): CA 53.325 53.325 55.190 -1.865 RESID 177 (F): CB 39.220 39.220 42.855 -3.635 RESID 177 (F): H 9.447 9.447 8.498 0.949 RESID 178 (K): N 122.467 122.467 123.198 -0.731 RESID 178 (K): C 177.014 177.014 176.181 0.833 RESID 178 (K): CA 55.933 55.933 57.346 -1.413 RESID 178 (K): CB 31.850 31.850 32.893 -1.043 RESID 178 (K): H 9.252 9.252 8.661 0.591 RESID 179 (T): N 115.155 115.155 120.978 -5.823 RESID 179 (T): C 176.117 176.117 174.598 1.519 RESID 179 (T): CA 59.964 59.964 60.852 -0.888 RESID 179 (T): CB 72.252 72.252 71.949 0.303 RESID 179 (T): H 8.049 8.049 8.492 -0.443 RESID 180 (N): C 176.004 176.004 174.278 1.726 RESID 180 (N): CA 55.133 55.133 54.276 0.857 RESID 180 (N): CB 37.213 37.213 37.075 0.138 RESID 181 (A): N 122.050 122.050 120.424 1.626 RESID 181 (A): C 177.328 177.328 176.724 0.604 RESID 181 (A): CA 51.689 51.689 52.298 -0.609 RESID 181 (A): CB 19.432 19.432 20.276 -0.844 RESID 181 (A): H 8.341 8.341 7.838 0.503 RESID 182 (G): N 107.872 107.872 107.703 0.169 RESID 182 (G): C 174.632 174.632 172.580 2.052 RESID 182 (G): CA 44.560 44.560 45.530 -0.970 RESID 182 (G): H 7.488 7.488 7.699 -0.211 RESID 183 (T): N 116.595 116.595 118.273 -1.678 RESID 183 (T): C 175.185 175.185 173.803 1.382 RESID 183 (T): CA 61.589 61.589 60.573 1.016 RESID 183 (T): CB 70.938 70.938 70.119 0.819 RESID 183 (T): H 8.703 8.703 7.959 0.744 RESID 184 (I): N 123.398 123.398 122.751 0.647 RESID 184 (I): C 175.703 175.703 174.436 1.267 RESID 184 (I): CA 60.054 60.054 59.407 0.647 RESID 184 (I): CB 42.659 42.659 39.915 2.744 RESID 184 (I): H 9.096 9.096 8.593 0.503 RESID 185 (G): N 111.487 111.487 112.155 -0.668 RESID 185 (G): C 172.577 172.577 172.866 -0.289 RESID 185 (G): CA 46.608 46.608 43.836 2.772 RESID 185 (G): H 9.110 9.110 8.564 0.546 RESID 186 (A): N 123.555 123.555 127.357 -3.802 RESID 186 (A): C 176.406 176.406 175.593 0.813 RESID 186 (A): CA 50.261 50.261 50.643 -0.382 RESID 186 (A): CB 19.975 19.975 22.321 -2.346 RESID 186 (A): H 7.027 7.027 7.991 -0.964 RESID 187 (V): N 116.461 116.461 118.782 -2.321 RESID 187 (V): C 175.719 175.719 175.047 0.672 RESID 187 (V): CA 59.099 59.099 62.147 -3.048 RESID 187 (V): CB 33.105 33.105 32.584 0.521 RESID 187 (V): H 9.219 9.219 7.756 1.463 RESID 188 (S): N 127.219 127.219 126.224 0.995 RESID 188 (S): C 174.177 174.177 172.844 1.333 RESID 188 (S): CA 54.874 54.874 57.215 -2.341 RESID 188 (S): CB 62.360 62.360 62.349 0.011 RESID 188 (S): H 9.724 9.724 8.431 1.293 RESID 189 (L): N 118.748 118.748 125.859 -7.111 RESID 189 (L): C 175.673 175.673 175.104 0.569 RESID 189 (L): CA 53.331 53.331 54.066 -0.735 RESID 189 (L): CB 46.549 46.549 44.486 2.063 RESID 189 (L): H 6.944 6.944 7.812 -0.868 RESID 190 (D): N 125.657 125.657 127.149 -1.492 RESID 190 (D): C 174.620 174.620 174.780 -0.160 RESID 190 (D): CA 53.305 53.305 54.010 -0.705 RESID 190 (D): CB 41.768 41.768 40.596 1.172 RESID 190 (D): H 8.769 8.769 8.161 0.608 RESID 191 (F): N 122.948 122.948 121.860 1.088 RESID 191 (F): C 175.199 175.199 173.633 1.566 RESID 191 (F): CA 55.789 55.789 58.214 -2.425 RESID 191 (F): CB 42.202 42.202 42.319 -0.117 RESID 191 (F): H 7.378 7.378 7.601 -0.223 RESID 192 (S): N 114.285 114.285 118.235 -3.950 RESID 192 (S): CA 58.019 58.019 55.967 2.052 RESID 192 (S): CB 63.378 63.378 63.456 -0.078 RESID 192 (S): H 9.366 9.366 7.962 1.404 RESID 194 (G): C 176.915 176.915 173.967 2.948 RESID 194 (G): CA 45.261 45.261 45.105 0.156 RESID 195 (T): N 119.714 119.714 118.960 0.754 RESID 195 (T): C 175.659 175.659 174.434 1.225 RESID 195 (T): CA 64.790 64.790 62.440 2.350 RESID 195 (T): CB 69.236 69.236 68.796 0.440 RESID 195 (T): H 12.200 12.200 7.472 4.728 RESID 196 (S): N 130.630 130.630 124.563 6.067 RESID 196 (S): C 172.867 172.867 175.349 -2.482 RESID 196 (S): CA 59.657 59.657 59.691 -0.034 RESID 196 (S): CB 68.024 68.024 63.151 4.873 RESID 196 (S): H 13.087 13.087 8.398 4.689 RESID 197 (G): N 112.205 112.205 114.496 -2.291 RESID 197 (G): C 173.096 173.096 174.708 -1.612 RESID 197 (G): CA 44.597 44.597 44.870 -0.272 RESID 197 (G): H 10.195 10.195 8.631 1.564 RESID 198 (S): N 115.961 115.961 119.547 -3.586 RESID 198 (S): CA 59.973 59.973 58.001 1.972 RESID 198 (S): CB 61.772 61.772 62.858 -1.086 RESID 198 (S): H 8.504 8.504 7.960 0.544 RESID 199 (P): C 174.036 174.036 176.468 -2.432 RESID 199 (P): CA 63.142 63.142 62.377 0.765 RESID 199 (P): CB 32.279 32.279 32.245 0.034 RESID 200 (I): N 119.711 119.711 127.119 -7.408 RESID 200 (I): C 176.606 176.606 176.060 0.546 RESID 200 (I): CA 60.377 60.377 61.373 -0.996 RESID 200 (I): CB 37.704 37.704 36.874 0.830 RESID 200 (I): H 8.400 8.400 8.228 0.172 RESID 201 (I): N 125.963 125.963 121.400 4.563 RESID 201 (I): C 176.163 176.163 174.536 1.627 RESID 201 (I): CA 60.409 60.409 58.056 2.353 RESID 201 (I): CB 42.245 42.245 41.333 0.912 RESID 201 (I): H 9.846 9.846 8.212 1.634 RESID 202 (D): N 122.065 122.065 119.949 2.116 RESID 202 (D): C 178.997 178.997 177.041 1.956 RESID 202 (D): CA 52.213 52.213 51.608 0.605 RESID 202 (D): CB 42.720 42.720 43.696 -0.975 RESID 202 (D): H 8.865 8.865 8.224 0.641 RESID 203 (K): N 115.843 115.843 120.667 -4.824 RESID 203 (K): C 178.991 178.991 177.390 1.601 RESID 203 (K): CA 57.952 57.952 58.938 -0.986 RESID 203 (K): CB 31.282 31.282 32.633 -1.351 RESID 203 (K): H 7.980 7.980 8.616 -0.636 RESID 204 (K): N 118.160 118.160 115.234 2.926 RESID 204 (K): C 177.772 177.772 176.667 1.105 RESID 204 (K): CA 55.695 55.695 56.083 -0.388 RESID 204 (K): CB 31.283 31.283 32.856 -1.573 RESID 204 (K): H 7.784 7.784 7.884 -0.100 RESID 205 (G): N 109.443 109.443 107.863 1.580 RESID 205 (G): C 174.581 174.581 172.968 1.613 RESID 205 (G): CA 45.755 45.755 45.410 0.346 RESID 205 (G): H 8.726 8.726 7.692 1.034 RESID 206 (K): N 119.625 119.625 119.407 0.218 RESID 206 (K): C 176.298 176.298 176.049 0.249 RESID 206 (K): CA 54.207 54.207 55.013 -0.806 RESID 206 (K): CB 31.130 31.130 33.822 -2.692 RESID 206 (K): H 8.510 8.510 7.615 0.895 RESID 207 (V): N 123.120 123.120 116.479 6.641 RESID 207 (V): C 177.560 177.560 175.585 1.975 RESID 207 (V): CA 62.691 62.691 65.548 -2.857 RESID 207 (V): CB 30.300 30.300 31.232 -0.932 RESID 207 (V): H 9.106 9.106 8.618 0.488 RESID 208 (V): N 120.501 120.501 113.618 6.883 RESID 208 (V): C 175.408 175.408 175.402 0.006 RESID 208 (V): CA 60.500 60.500 62.754 -2.254 RESID 208 (V): CB 30.010 30.010 29.388 0.622 RESID 208 (V): H 9.038 9.038 7.867 1.171 RESID 209 (G): N 104.406 104.406 107.399 -2.993 RESID 209 (G): C 170.504 170.504 173.383 -2.879 RESID 209 (G): CA 45.074 45.074 44.637 0.437 RESID 209 (G): H 7.552 7.552 8.039 -0.487 RESID 210 (L): N 116.749 116.749 118.222 -1.473 RESID 210 (L): C 176.866 176.866 175.919 0.947 RESID 210 (L): CA 53.477 53.477 53.740 -0.263 RESID 210 (L): CB 44.237 44.237 47.128 -2.891 RESID 210 (L): H 9.315 9.315 8.334 0.981 RESID 211 (Y): N 121.034 121.034 121.220 -0.186 RESID 211 (Y): C 175.398 175.398 176.846 -1.448 RESID 211 (Y): CA 58.441 58.441 57.688 0.753 RESID 211 (Y): CB 41.028 41.028 36.936 4.092 RESID 211 (Y): H 8.805 8.805 8.574 0.231 RESID 212 (G): N 112.831 112.831 113.083 -0.252 RESID 212 (G): C 172.822 172.822 173.707 -0.885 RESID 212 (G): CA 46.525 46.525 43.630 2.895 RESID 212 (G): H 8.115 8.115 8.668 -0.553 RESID 213 (N): N 122.619 122.619 119.914 2.705 RESID 213 (N): C 174.870 174.870 175.036 -0.166 RESID 213 (N): CA 52.940 52.940 53.586 -0.646 RESID 213 (N): CB 40.948 40.948 36.741 4.207 RESID 213 (N): H 9.511 9.511 8.680 0.831 RESID 214 (G): N 112.816 112.816 111.587 1.229 RESID 214 (G): C 172.019 172.019 172.333 -0.314 RESID 214 (G): CA 46.870 46.870 44.417 2.453 RESID 214 (G): H 7.869 7.869 7.795 0.074 RESID 215 (V): N 111.633 111.633 117.918 -6.285 RESID 215 (V): C 172.625 172.625 173.580 -0.955 RESID 215 (V): CA 58.982 58.982 60.710 -1.728 RESID 215 (V): CB 35.635 35.635 35.577 0.058 RESID 215 (V): H 8.410 8.410 8.433 -0.023 RESID 216 (V): N 118.114 118.114 122.118 -4.004 RESID 216 (V): C 178.148 178.148 176.104 2.044 RESID 216 (V): CA 60.523 60.523 61.559 -1.036 RESID 216 (V): CB 32.628 32.628 30.802 1.826 RESID 216 (V): H 7.798 7.798 8.919 -1.121 RESID 217 (T): N 117.850 117.850 124.799 -6.949 RESID 217 (T): C 177.924 177.924 174.885 3.039 RESID 217 (T): CA 61.389 61.389 63.459 -2.070 RESID 217 (T): CB 70.852 70.852 69.502 1.350 RESID 217 (T): H 8.992 8.992 8.797 0.195 RESID 219 (S): N 111.213 111.213 110.013 1.200 RESID 219 (S): C 175.554 175.554 174.017 1.537 RESID 219 (S): CA 58.476 58.476 59.528 -1.052 RESID 219 (S): CB 63.385 63.385 62.701 0.684 RESID 219 (S): H 7.938 7.938 8.128 -0.190 RESID 220 (G): N 110.719 110.719 104.927 5.792 RESID 220 (G): C 174.196 174.196 172.997 1.199 RESID 220 (G): CA 44.906 44.906 45.596 -0.690 RESID 220 (G): H 8.123 8.123 8.106 0.017 RESID 221 (A): N 123.931 123.931 123.948 -0.017 RESID 221 (A): C 176.548 176.548 175.487 1.061 RESID 221 (A): CA 51.770 51.770 51.329 0.441 RESID 221 (A): CB 18.488 18.488 20.098 -1.610 RESID 221 (A): H 7.268 7.268 7.956 -0.688 RESID 222 (Y): N 122.796 122.796 127.352 -4.556 RESID 222 (Y): C 175.036 175.036 174.383 0.653 RESID 222 (Y): CA 58.043 58.043 57.882 0.161 RESID 222 (Y): CB 39.754 39.754 37.900 1.854 RESID 222 (Y): H 8.162 8.162 8.130 0.032 RESID 223 (V): N 125.985 125.985 129.224 -3.239 RESID 223 (V): C 175.171 175.171 173.937 1.234 RESID 223 (V): CA 60.198 60.198 61.151 -0.952 RESID 223 (V): CB 33.258 33.258 33.752 -0.494 RESID 223 (V): H 7.957 7.957 8.453 -0.496 RESID 224 (S): N 117.035 117.035 120.608 -3.573 RESID 224 (S): C 176.078 176.078 172.365 3.713 RESID 224 (S): CA 55.947 55.947 55.396 0.551 RESID 224 (S): CB 66.563 66.563 65.346 1.217 RESID 224 (S): H 8.507 8.507 7.737 0.770 RESID 225 (A): N 129.675 129.675 124.795 4.880 RESID 225 (A): C 180.182 180.182 176.967 3.215 RESID 225 (A): CA 53.348 53.348 51.996 1.351 RESID 225 (A): CB 18.736 18.736 19.638 -0.902 RESID 225 (A): H 9.539 9.539 8.320 1.219 RESID 226 (I): N 122.435 122.435 122.893 -0.458 RESID 226 (I): C 174.938 174.938 175.494 -0.556 RESID 226 (I): CA 62.123 62.123 61.524 0.599 RESID 226 (I): CB 35.317 35.317 36.466 -1.149 RESID 226 (I): H 7.868 7.868 8.647 -0.779 RESID 227 (A): N 130.323 130.323 131.821 -1.498 RESID 227 (A): C 175.445 175.445 176.719 -1.274 RESID 227 (A): CA 53.407 53.407 51.774 1.633 RESID 227 (A): CB 20.555 20.555 20.326 0.229 RESID 227 (A): H 7.464 7.464 8.603 -1.139 RESID 228 (Q): N 124.539 124.539 121.908 2.631 RESID 228 (Q): C 174.675 174.675 174.915 -0.240 RESID 228 (Q): CA 53.260 53.260 53.540 -0.280 RESID 228 (Q): CB 33.316 33.316 32.240 1.076 RESID 228 (Q): H 8.308 8.308 8.343 -0.035 RESID 229 (T): N 118.345 118.345 114.357 3.988 RESID 229 (T): C 172.612 172.612 174.273 -1.661 RESID 229 (T): CA 59.803 59.803 62.700 -2.897 RESID 229 (T): CB 70.192 70.192 68.700 1.492 RESID 229 (T): H 8.040 8.040 8.410 -0.370 RESID 230 (E): N 121.363 121.363 124.881 -3.518 RESID 230 (E): C 176.736 176.736 174.720 2.016 RESID 230 (E): CA 57.048 57.048 55.680 1.368 RESID 230 (E): CB 29.811 29.811 30.247 -0.436 RESID 230 (E): H 7.787 7.787 8.546 -0.759 RESID 231 (K): N 122.827 122.827 122.992 -0.165 RESID 231 (K): C 177.532 177.532 175.429 2.103 RESID 231 (K): CA 56.806 56.806 56.243 0.563 RESID 231 (K): CB 32.285 32.285 33.007 -0.722 RESID 231 (K): H 8.340 8.340 8.041 0.299 RESID 232 (S): N 120.023 120.023 116.574 3.449 RESID 232 (S): C 175.224 175.224 173.933 1.291 RESID 232 (S): CA 58.221 58.221 57.769 0.452 RESID 232 (S): CB 63.872 63.872 63.127 0.745 RESID 232 (S): H 8.784 8.784 7.884 0.900 RESID 233 (I): N 123.262 123.262 118.561 4.701 RESID 233 (I): C 176.907 176.907 175.912 0.995 RESID 233 (I): CA 61.030 61.030 61.482 -0.452 RESID 233 (I): CB 38.409 38.409 38.969 -0.560 RESID 233 (I): H 8.299 8.299 8.347 -0.048 RESID 234 (E): N 124.479 124.479 121.451 3.028 RESID 234 (E): C 176.583 176.583 175.689 0.894 RESID 234 (E): CA 56.342 56.342 55.098 1.244 RESID 234 (E): CB 30.060 30.060 31.736 -1.676 RESID 234 (E): H 8.386 8.386 7.500 0.886 RESID 235 (D): N 121.753 121.753 120.713 1.040 RESID 235 (D): C 176.217 176.217 176.095 0.122 RESID 235 (D): CA 54.345 54.345 55.036 -0.691 RESID 235 (D): CB 41.157 41.157 41.212 -0.055 RESID 235 (D): H 8.365 8.365 8.516 -0.151 RESID 236 (N): N 119.728 119.728 118.507 1.221 RESID 236 (N): C 173.890 173.890 173.404 0.486 RESID 236 (N): CA 51.358 51.358 52.359 -1.001 RESID 236 (N): CB 38.745 38.745 38.561 0.184 RESID 236 (N): H 8.412 8.412 7.820 0.592 RESID 237 (P): C 177.574 177.574 176.647 0.927 RESID 237 (P): CA 63.402 63.402 63.976 -0.574 RESID 237 (P): CB 31.773 31.773 30.873 0.899 RESID 238 (E): N 120.296 120.296 121.160 -0.864 RESID 238 (E): C 177.073 177.073 176.898 0.175 RESID 238 (E): CA 56.671 56.671 57.541 -0.870 RESID 238 (E): CB 29.638 29.638 29.904 -0.265 RESID 238 (E): H 8.400 8.400 8.881 -0.481 RESID 239 (I): N 121.545 121.545 120.503 1.042 RESID 239 (I): C 175.973 175.973 175.063 0.910 RESID 239 (I): CA 61.147 61.147 61.310 -0.163 RESID 239 (I): CB 38.523 38.523 35.866 2.657 RESID 239 (I): H 8.029 8.029 8.053 -0.024 N HA C CA CB H RESID 3 (A): 1.409 ----- 1.725 -1.025 1.337 -0.438 RESID 4 (A): 5.324 ----- 2.569 0.232 -1.204 0.103 RESID 5 (D): 1.691 ----- 1.641 0.190 -0.014 -0.157 RESID 6 (L): -1.752 ----- 1.104 -0.147 1.517 0.480 RESID 7 (E): -0.741 ----- 0.736 0.052 2.138 0.623 RESID 8 (L): -7.702 ----- 2.877 -0.673 0.910 0.111 RESID 9 (E): -0.459 ----- 0.980 1.201 0.132 0.298 RESID 10 (R): 5.387 ----- 0.328 2.562 -2.231 0.487 RESID 11 (A): -2.417 ----- 0.466 -1.181 3.501 0.575 RESID 12 (A): -3.522 ----- 1.150 0.449 2.091 -0.003 RESID 13 (D): 1.155 ----- 0.437 1.815 -2.077 0.163 RESID 14 (V): 2.892 ----- 0.179 0.364 -1.270 0.604 RESID 15 (K): -2.262 ----- -1.203 -1.570 -1.655 -0.795 RESID 16 (W): -7.197 ----- 1.352 -0.637 0.079 0.157 RESID 17 (E): 4.917 ----- 2.064 -1.512 -0.090 1.255 RESID 18 (D): 5.050 ----- 0.787 1.551 -0.302 0.507 RESID 19 (Q): 0.103 ----- 1.035 0.157 -2.745 0.603 RESID 20 (A): 1.314 ----- 0.373 -0.745 3.036 -0.527 RESID 21 (E): 0.793 ----- -0.960 1.370 -1.162 -0.085 RESID 22 (I): 2.383 ----- 2.987 -1.216 -1.904 -0.168 RESID 23 (S): -3.044 ----- 4.385 -1.735 -0.416 0.361 RESID 24 (G): -1.855 ----- 0.064 -1.452 ----- 0.075 RESID 25 (S): -4.761 ----- -0.490 -0.023 1.118 -0.705 RESID 26 (S): -8.747 ----- -1.102 -3.318 0.845 0.401 RESID 27 (P): ----- ----- -1.273 0.225 -0.042 ----- RESID 28 (I): -2.285 ----- 0.413 0.491 2.151 -0.085 RESID 29 (L): -2.912 ----- 0.883 -0.059 -0.242 0.441 RESID 30 (S): 1.763 ----- ----- 1.013 -0.205 0.670 RESID 31 (I): -5.545 ----- 0.149 -1.645 2.308 0.215 RESID 32 (T): -3.035 ----- -0.714 -0.194 2.075 0.378 RESID 33 (I): -3.268 ----- 0.935 0.836 2.115 0.293 RESID 34 (S): 2.896 ----- 2.332 1.614 -1.510 0.196 RESID 35 (E): -6.434 ----- 0.141 1.109 -0.448 -0.369 RESID 36 (D): -1.582 ----- -0.075 -4.266 0.897 -0.872 RESID 37 (G): -2.646 ----- 0.687 1.268 ----- -0.043 RESID 38 (S): 0.665 ----- 1.735 1.456 -1.367 0.188 RESID 39 (M): 7.667 ----- 1.692 0.150 -2.819 0.686 RESID 40 (S): -0.187 ----- 1.297 -0.576 -0.240 -0.319 RESID 41 (I): 1.949 ----- 0.705 2.363 1.391 0.317 RESID 42 (K): 4.390 ----- 1.109 -0.298 3.346 0.037 RESID 46 (E): ----- ----- ----- ----- ----- -0.032 RESID 47 (E): -0.643 ----- 1.989 1.121 -1.002 0.053 RESID 48 (Q): 1.339 ----- 3.174 0.585 -2.866 -0.135 RESID 49 (T): 0.428 ----- 0.253 1.198 0.038 -0.072 RESID 50 (L): 3.311 ----- 1.054 0.411 -0.646 -0.129 RESID 51 (G): 3.369 ----- 0.871 1.741 ----- 0.722 RESID 54 (G): ----- ----- 0.595 0.481 ----- ----- RESID 55 (S): -2.578 ----- -0.266 -0.176 0.355 -0.176 RESID 56 (G): 0.925 ----- 0.289 0.116 ----- 0.172 RESID 59 (G): ----- ----- -0.496 0.012 ----- ----- RESID 60 (E): 0.753 ----- -0.156 0.076 0.212 -0.103 RESID 61 (F): 1.514 ----- 1.479 -0.542 1.407 0.332 RESID 62 (A): 2.063 ----- 1.653 1.565 1.128 0.084 RESID 63 (G): -2.420 ----- 0.026 0.516 ----- -0.186 RESID 64 (V): -2.538 ----- 2.231 1.834 0.130 0.391 RESID 65 (L): 7.915 ----- 2.362 -0.155 0.880 0.572 RESID 66 (W): -3.156 ----- 0.952 2.295 -0.003 -0.626 RESID 67 (D): -2.015 ----- 2.077 -0.700 -1.777 0.119 RESID 68 (V): 3.540 ----- 2.305 2.156 -2.202 -0.868 RESID 69 (P): ----- ----- 1.252 1.854 0.112 ----- RESID 70 (S): -3.257 ----- -1.896 0.103 0.763 0.407 RESID 73 (P): ----- ----- 1.479 -0.597 0.416 ----- RESID 74 (V): -3.247 ----- 0.300 0.415 -0.202 -0.051 RESID 75 (G): 1.875 ----- 0.083 -0.423 ----- -0.126 RESID 76 (K): -4.370 ----- 1.850 0.251 1.388 0.362 RESID 77 (A): -2.163 ----- 2.962 1.373 -1.253 0.716 RESID 81 (D): -3.352 ----- 2.835 1.062 -2.361 -0.844 RESID 82 (G): -5.399 ----- 0.556 -0.076 ----- 0.087 RESID 83 (A): -1.467 ----- 2.056 1.175 -2.258 1.772 RESID 84 (Y): 2.487 ----- -0.275 0.498 0.196 0.908 RESID 85 (R): -6.133 ----- 0.332 -0.204 1.114 0.401 RESID 86 (I): 1.085 ----- 2.398 1.940 -2.849 0.183 RESID 87 (K): 2.994 ----- -0.130 0.873 -0.262 0.838 RESID 88 (Q): 3.195 ----- 1.945 0.263 -0.726 0.625 RESID 89 (K): 6.731 ----- 0.630 2.529 -1.125 0.755 RESID 90 (G): 4.490 ----- 1.892 -1.069 ----- -0.654 RESID 91 (I): 1.412 ----- 1.068 -3.346 1.509 0.029 RESID 92 (L): 3.239 ----- 1.271 -0.749 2.027 -0.033 RESID 93 (G): 2.632 ----- 2.500 -0.796 ----- -0.088 RESID 94 (Y): -2.222 ----- 3.312 2.021 1.843 0.282 RESID 95 (S): -5.923 ----- 2.146 0.314 -1.692 0.248 RESID 96 (Q): 0.597 ----- ----- 0.427 -0.722 0.509 RESID 97 (I): -1.006 ----- 0.140 0.497 -1.483 0.178 RESID 98 (G): 0.215 ----- -0.644 3.308 ----- -0.112 RESID 99 (A): 2.215 ----- -0.485 0.999 1.751 0.994 RESID 100 (G): -5.444 ----- 1.298 3.387 ----- 0.294 RESID 101 (V): -3.851 ----- 1.499 -0.268 1.442 0.780 RESID 102 (Y): 5.875 ----- 2.677 0.602 -1.960 0.791 RESID 103 (K): 2.423 ----- -0.415 1.594 0.951 0.565 RESID 104 (E): 1.500 ----- 1.317 -2.063 -1.255 0.361 RESID 105 (G): -1.888 ----- 1.616 0.465 ----- 0.653 RESID 106 (T): 3.254 ----- 0.564 0.466 0.819 -0.115 RESID 107 (F): -0.299 ----- -0.516 0.558 -2.425 -0.141 RESID 108 (H): -2.526 ----- 0.859 1.401 -2.450 -0.601 RESID 109 (T): -2.436 ----- 1.022 0.950 -2.907 0.149 RESID 110 (M): -1.795 ----- 3.239 0.521 -2.100 0.290 RESID 111 (W): 0.058 ----- 1.559 1.302 -4.584 -1.002 RESID 112 (H): -5.727 ----- -0.406 0.343 -0.787 0.801 RESID 113 (V): 5.062 ----- 0.572 1.661 -1.216 -0.820 RESID 114 (T): -12.185 ----- ----- -0.293 -1.379 -0.845 RESID 115 (R): -2.851 ----- 0.436 0.663 2.959 0.201 RESID 116 (G): -5.935 ----- 0.029 0.063 ----- -0.640 RESID 117 (A): -0.185 ----- 2.826 1.212 -1.549 -0.275 RESID 118 (V): 2.564 ----- 0.059 -2.470 -1.764 0.639 RESID 119 (L): -5.400 ----- 0.211 -1.060 1.247 -0.646 RESID 120 (M): 4.687 -0.839 ----- ----- -21.252 -0.547 RESID 121 (H): -0.751 ----- -0.615 0.482 1.174 0.488 RESID 122 (K): 1.041 ----- 1.425 -0.337 -0.114 0.373 RESID 123 (G): 0.894 ----- 0.671 0.507 ----- 0.343 RESID 124 (K): 0.622 ----- -0.143 0.917 -0.169 0.037 RESID 125 (R): -2.521 ----- 1.478 -0.052 0.240 -0.238 RESID 126 (I): 1.221 ----- 1.629 0.887 -3.139 0.779 RESID 127 (E): -0.514 ----- 0.546 0.763 -0.803 0.145 RESID 129 (S): ----- ----- 0.292 0.589 0.061 ----- RESID 130 (W): 1.160 ----- -0.081 0.180 -2.583 -0.052 RESID 131 (A): -1.879 ----- 0.791 0.263 0.757 -0.251 RESID 132 (D): -5.159 ----- 0.109 0.069 0.387 -1.220 RESID 133 (V): 4.483 ----- 0.914 1.562 -0.267 -0.010 RESID 134 (K): -0.483 ----- 1.119 1.199 -1.329 0.024 RESID 135 (K): -1.448 ----- 1.438 1.234 0.138 -0.616 RESID 136 (D): -1.326 ----- 0.838 -0.838 -2.400 0.058 RESID 137 (L): -1.155 ----- -0.021 0.373 0.321 -0.472 RESID 138 (I): -2.777 ----- -2.238 0.587 -0.420 0.087 RESID 139 (S): 3.236 ----- 1.877 0.299 1.574 1.511 RESID 140 (Y): -2.910 ----- -0.001 0.072 -0.680 0.337 RESID 141 (G): 1.430 ----- -0.566 0.739 ----- -0.852 RESID 142 (G): -0.162 ----- 0.831 -0.485 ----- -0.193 RESID 143 (G): -2.547 ----- -0.703 -0.076 ----- 0.024 RESID 144 (W): -4.837 ----- 4.497 3.944 -0.420 -0.452 RESID 145 (K): 2.664 ----- 3.286 -1.461 1.201 3.421 RESID 146 (L): -6.924 ----- 0.777 0.002 -5.142 -2.587 RESID 147 (E): 6.594 ----- 1.747 -0.111 0.677 1.314 RESID 148 (G): -1.499 ----- 0.222 0.220 ----- -0.437 RESID 149 (E): 1.384 ----- 0.522 0.167 1.115 0.980 RESID 150 (W): 3.293 ----- -0.534 1.797 -2.081 1.369 RESID 151 (K): 0.780 ----- -2.560 -1.973 -0.048 -1.073 RESID 152 (E): -6.695 ----- 1.117 -0.352 -0.586 -1.435 RESID 153 (G): -2.277 ----- 1.189 0.463 ----- -0.846 RESID 154 (E): -3.250 ----- 3.083 1.193 -1.671 -0.128 RESID 155 (E): ----- ----- 1.224 1.812 0.690 ----- RESID 156 (V): -10.457 ----- 1.623 -0.856 1.063 1.124 RESID 157 (Q): -3.510 ----- 1.819 0.379 -0.341 1.055 RESID 158 (V): 1.754 ----- 1.577 2.735 -4.252 0.171 RESID 159 (L): 5.231 ----- -2.283 -0.345 -2.547 0.310 RESID 160 (A): -4.725 ----- 2.577 1.504 -2.156 -1.123 RESID 161 (L): 2.888 ----- -1.276 -2.239 -2.138 -0.460 RESID 162 (E): -4.667 ----- 1.691 0.561 -0.286 0.093 RESID 163 (P): ----- ----- 1.472 0.212 0.463 ----- RESID 164 (G): -3.290 ----- -0.084 -0.003 ----- 0.443 RESID 165 (K): -0.628 ----- 2.003 -0.775 -0.849 0.156 RESID 166 (N): 1.697 ----- 0.896 0.339 -1.827 0.169 RESID 167 (P): ----- ----- -1.060 0.884 -0.708 ----- RESID 168 (R): -3.413 ----- -2.773 1.735 4.165 -0.655 RESID 169 (A): -3.398 ----- 1.044 -1.333 0.490 0.074 RESID 170 (V): -2.227 ----- 0.210 0.801 -0.470 -0.265 RESID 171 (Q): 3.483 ----- -1.015 -0.477 0.805 0.652 RESID 172 (T): -2.097 ----- -2.456 0.563 -0.830 0.950 RESID 173 (K): 2.658 ----- -0.997 -0.863 -1.310 -0.699 RESID 174 (P): ----- ----- 2.850 ----- ----- ----- RESID 175 (G): -2.384 ----- 1.033 0.269 ----- 0.261 RESID 176 (L): 2.951 ----- 2.133 1.056 1.208 0.997 RESID 177 (F): 1.009 ----- 1.179 -1.865 -3.635 0.949 RESID 178 (K): -0.731 ----- 0.833 -1.413 -1.043 0.591 RESID 179 (T): -5.823 ----- 1.519 -0.888 0.303 -0.443 RESID 180 (N): ----- ----- 1.726 0.857 0.138 ----- RESID 181 (A): 1.626 ----- 0.604 -0.609 -0.844 0.503 RESID 182 (G): 0.169 ----- 2.052 -0.970 ----- -0.211 RESID 183 (T): -1.678 ----- 1.382 1.016 0.819 0.744 RESID 184 (I): 0.647 ----- 1.267 0.647 2.744 0.503 RESID 185 (G): -0.668 ----- -0.289 2.772 ----- 0.546 RESID 186 (A): -3.802 ----- 0.813 -0.382 -2.346 -0.964 RESID 187 (V): -2.321 ----- 0.672 -3.048 0.521 1.463 RESID 188 (S): 0.995 ----- 1.333 -2.341 0.011 1.293 RESID 189 (L): -7.111 ----- 0.569 -0.735 2.063 -0.868 RESID 190 (D): -1.492 ----- -0.160 -0.705 1.172 0.608 RESID 191 (F): 1.088 ----- 1.566 -2.425 -0.117 -0.223 RESID 192 (S): -3.950 ----- ----- 2.052 -0.078 1.404 RESID 194 (G): ----- ----- 2.948 0.156 ----- ----- RESID 195 (T): 0.754 ----- 1.225 2.350 0.440 4.728 RESID 196 (S): 6.067 ----- -2.482 -0.034 4.873 4.689 RESID 197 (G): -2.291 ----- -1.612 -0.272 ----- 1.564 RESID 198 (S): -3.586 ----- ----- 1.972 -1.086 0.544 RESID 199 (P): ----- ----- -2.432 0.765 0.034 ----- RESID 200 (I): -7.408 ----- 0.546 -0.996 0.830 0.172 RESID 201 (I): 4.563 ----- 1.627 2.353 0.912 1.634 RESID 202 (D): 2.116 ----- 1.956 0.605 -0.975 0.641 RESID 203 (K): -4.824 ----- 1.601 -0.986 -1.351 -0.636 RESID 204 (K): 2.926 ----- 1.105 -0.388 -1.573 -0.100 RESID 205 (G): 1.580 ----- 1.613 0.346 ----- 1.034 RESID 206 (K): 0.218 ----- 0.249 -0.806 -2.692 0.895 RESID 207 (V): 6.641 ----- 1.975 -2.857 -0.932 0.488 RESID 208 (V): 6.883 ----- 0.006 -2.254 0.622 1.171 RESID 209 (G): -2.993 ----- -2.879 0.437 ----- -0.487 RESID 210 (L): -1.473 ----- 0.947 -0.263 -2.891 0.981 RESID 211 (Y): -0.186 ----- -1.448 0.753 4.092 0.231 RESID 212 (G): -0.252 ----- -0.885 2.895 ----- -0.553 RESID 213 (N): 2.705 ----- -0.166 -0.646 4.207 0.831 RESID 214 (G): 1.229 ----- -0.314 2.453 ----- 0.074 RESID 215 (V): -6.285 ----- -0.955 -1.728 0.058 -0.023 RESID 216 (V): -4.004 ----- 2.044 -1.036 1.826 -1.121 RESID 217 (T): -6.949 ----- 3.039 -2.070 1.350 0.195 RESID 219 (S): 1.200 ----- 1.537 -1.052 0.684 -0.190 RESID 220 (G): 5.792 ----- 1.199 -0.690 ----- 0.017 RESID 221 (A): -0.017 ----- 1.061 0.441 -1.610 -0.688 RESID 222 (Y): -4.556 ----- 0.653 0.161 1.854 0.032 RESID 223 (V): -3.239 ----- 1.234 -0.952 -0.494 -0.496 RESID 224 (S): -3.573 ----- 3.713 0.551 1.217 0.770 RESID 225 (A): 4.880 ----- 3.215 1.351 -0.902 1.219 RESID 226 (I): -0.458 ----- -0.556 0.599 -1.149 -0.779 RESID 227 (A): -1.498 ----- -1.274 1.633 0.229 -1.139 RESID 228 (Q): 2.631 ----- -0.240 -0.280 1.076 -0.035 RESID 229 (T): 3.988 ----- -1.661 -2.897 1.492 -0.370 RESID 230 (E): -3.518 ----- 2.016 1.368 -0.436 -0.759 RESID 231 (K): -0.165 ----- 2.103 0.563 -0.722 0.299 RESID 232 (S): 3.449 ----- 1.291 0.452 0.745 0.900 RESID 233 (I): 4.701 ----- 0.995 -0.452 -0.560 -0.048 RESID 234 (E): 3.028 ----- 0.894 1.244 -1.676 0.886 RESID 235 (D): 1.040 ----- 0.122 -0.691 -0.055 -0.151 RESID 236 (N): 1.221 ----- 0.486 -1.001 0.184 0.592 RESID 237 (P): ----- ----- 0.927 -0.574 0.899 ----- RESID 238 (E): -0.864 ----- 0.175 -0.870 -0.265 -0.481 RESID 239 (I): 1.042 ----- 0.910 -0.163 2.657 -0.024 DATA CS_STAT_INFO N RMS: 3.633 ppm Count: 207 Average Difference: 0.441 +/- 3.615 ppm DATA CS_STAT_INFO HA RMS: 0.839 ppm Count: 1 Average Difference: 0.839 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.552 ppm Count: 216 Average Difference: -0.812 +/- 1.326 ppm DATA CS_STAT_INFO CA RMS: 1.311 ppm Count: 220 Average Difference: -0.198 +/- 1.299 ppm DATA CS_STAT_INFO CB RMS: 2.280 ppm Count: 189 Average Difference: 0.263 +/- 2.271 ppm DATA CS_STAT_INFO HN RMS: 0.835 ppm Count: 208 Average Difference: -0.188 +/- 0.815 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): C 174.818 174.818 173.773 1.045 RESID 2 (S): CA 58.418 58.418 57.842 0.576 RESID 2 (S): CB 64.052 64.052 64.016 0.036 RESID 3 (A): N 125.940 125.940 128.948 -3.008 RESID 3 (A): C 177.844 177.844 176.242 1.602 RESID 3 (A): CA 52.489 52.489 54.374 -1.885 RESID 3 (A): CB 19.149 19.149 17.740 1.409 RESID 3 (A): H 8.433 8.433 8.742 -0.309 RESID 4 (A): N 123.556 123.556 120.764 2.792 RESID 4 (A): C 177.920 177.920 175.886 2.034 RESID 4 (A): CA 52.100 52.100 51.227 0.873 RESID 4 (A): CB 19.383 19.383 19.046 0.337 RESID 4 (A): H 8.263 8.263 7.597 0.666 RESID 5 (D): N 120.523 120.523 117.963 2.560 RESID 5 (D): C 176.127 176.127 175.187 0.940 RESID 5 (D): CA 54.679 54.679 53.921 0.758 RESID 5 (D): CB 41.618 41.618 41.925 -0.307 RESID 5 (D): H 8.261 8.261 7.621 0.640 RESID 6 (L): N 121.097 121.097 122.671 -1.574 RESID 6 (L): C 176.291 176.291 175.123 1.168 RESID 6 (L): CA 54.140 54.140 54.617 -0.477 RESID 6 (L): CB 43.298 43.298 41.468 1.830 RESID 6 (L): H 8.283 8.283 7.307 0.976 RESID 7 (E): N 121.518 121.518 123.742 -2.224 RESID 7 (E): C 176.537 176.537 175.788 0.749 RESID 7 (E): CA 54.411 54.411 55.003 -0.592 RESID 7 (E): CB 33.355 33.355 31.516 1.839 RESID 7 (E): H 9.137 9.137 8.576 0.561 RESID 8 (L): N 117.214 117.214 120.617 -3.403 RESID 8 (L): C 178.166 178.166 175.388 2.778 RESID 8 (L): CA 53.556 53.556 53.525 0.031 RESID 8 (L): CB 44.193 44.193 43.948 0.245 RESID 8 (L): H 8.295 8.295 8.328 -0.033 RESID 9 (E): N 120.924 120.924 123.155 -2.231 RESID 9 (E): C 175.277 175.277 174.195 1.082 RESID 9 (E): CA 55.153 55.153 54.016 1.137 RESID 9 (E): CB 34.328 34.328 33.857 0.471 RESID 9 (E): H 8.667 8.667 8.554 0.113 RESID 10 (R): N 132.313 132.313 126.507 5.806 RESID 10 (R): C 175.970 175.970 175.153 0.817 RESID 10 (R): CA 59.205 59.205 56.273 2.932 RESID 10 (R): CB 28.592 28.592 29.345 -0.753 RESID 10 (R): H 9.451 9.451 8.199 1.252 RESID 11 (A): N 126.988 126.988 130.424 -3.436 RESID 11 (A): C 177.051 177.051 176.708 0.343 RESID 11 (A): CA 52.299 52.299 52.971 -0.672 RESID 11 (A): CB 23.608 23.608 20.553 3.055 RESID 11 (A): H 9.053 9.053 8.645 0.408 RESID 12 (A): N 116.145 116.145 119.886 -3.741 RESID 12 (A): C 175.963 175.963 174.581 1.382 RESID 12 (A): CA 51.944 51.944 51.159 0.785 RESID 12 (A): CB 22.415 22.415 20.729 1.686 RESID 12 (A): H 7.662 7.662 7.834 -0.172 RESID 13 (D): N 119.698 119.698 118.549 1.149 RESID 13 (D): C 176.304 176.304 175.829 0.475 RESID 13 (D): CA 54.141 54.141 53.643 0.498 RESID 13 (D): CB 41.541 41.541 42.424 -0.883 RESID 13 (D): H 8.554 8.554 8.428 0.126 RESID 14 (V): N 121.604 121.604 122.763 -1.159 RESID 14 (V): C 174.782 174.782 175.126 -0.344 RESID 14 (V): CA 63.357 63.357 63.195 0.162 RESID 14 (V): CB 29.899 29.899 30.429 -0.530 RESID 14 (V): H 8.957 8.957 8.395 0.562 RESID 15 (K): N 124.201 124.201 123.404 0.797 RESID 15 (K): C 173.508 173.508 174.201 -0.693 RESID 15 (K): CA 54.779 54.779 54.457 0.322 RESID 15 (K): CB 34.011 34.011 34.043 -0.032 RESID 15 (K): H 6.963 6.963 7.436 -0.473 RESID 16 (W): N 123.000 123.000 121.653 1.347 RESID 16 (W): C 176.334 176.334 175.677 0.657 RESID 16 (W): CA 57.322 57.322 58.301 -0.979 RESID 16 (W): CB 29.141 29.141 29.908 -0.767 RESID 16 (W): H 8.820 8.820 8.524 0.296 RESID 17 (E): N 132.074 132.074 124.700 7.374 RESID 17 (E): C 176.750 176.750 175.789 0.961 RESID 17 (E): CA 54.573 54.573 54.490 0.083 RESID 17 (E): CB 30.077 30.077 32.225 -2.148 RESID 17 (E): H 9.214 9.214 7.985 1.229 RESID 18 (D): N 126.592 126.592 122.632 3.960 RESID 18 (D): C 177.312 177.312 176.057 1.255 RESID 18 (D): CA 56.970 56.970 55.871 1.099 RESID 18 (D): CB 41.184 41.184 40.310 0.874 RESID 18 (D): H 8.734 8.734 8.348 0.386 RESID 19 (Q): N 117.887 117.887 117.376 0.511 RESID 19 (Q): C 175.210 175.210 175.873 -0.663 RESID 19 (Q): CA 55.079 55.079 55.572 -0.493 RESID 19 (Q): CB 27.577 27.577 28.209 -0.632 RESID 19 (Q): H 8.751 8.751 7.603 1.148 RESID 20 (A): N 123.133 123.133 122.526 0.607 RESID 20 (A): C 177.872 177.872 177.015 0.857 RESID 20 (A): CA 51.939 51.939 52.842 -0.902 RESID 20 (A): CB 20.176 20.176 18.581 1.595 RESID 20 (A): H 7.358 7.358 7.112 0.246 RESID 21 (E): N 121.158 121.158 124.870 -3.712 RESID 21 (E): C 174.814 174.814 175.432 -0.618 RESID 21 (E): CA 56.439 56.439 54.871 1.567 RESID 21 (E): CB 30.540 30.540 32.100 -1.560 RESID 21 (E): H 8.068 8.068 8.167 -0.099 RESID 22 (I): N 123.532 123.532 124.427 -0.895 RESID 22 (I): C 177.749 177.749 176.080 1.669 RESID 22 (I): CA 59.762 59.762 60.138 -0.376 RESID 22 (I): CB 38.823 38.823 36.058 2.765 RESID 22 (I): H 8.253 8.253 8.711 -0.458 RESID 23 (S): N 120.415 120.415 122.062 -1.647 RESID 23 (S): C 178.931 178.931 174.595 4.336 RESID 23 (S): CA 57.297 57.297 58.344 -1.047 RESID 23 (S): CB 65.028 65.028 65.198 -0.170 RESID 23 (S): H 8.826 8.826 8.300 0.526 RESID 24 (G): N 109.637 109.637 110.906 -1.269 RESID 24 (G): C 173.968 173.968 174.725 -0.757 RESID 24 (G): CA 44.986 44.986 44.596 0.390 RESID 24 (G): H 8.344 8.344 7.570 0.774 RESID 25 (S): N 114.322 114.322 112.821 1.501 RESID 25 (S): C 173.083 173.083 174.055 -0.972 RESID 25 (S): CA 57.817 57.817 58.844 -1.027 RESID 25 (S): CB 64.378 64.378 61.919 2.459 RESID 25 (S): H 7.512 7.512 8.155 -0.643 RESID 26 (S): N 112.681 112.681 118.838 -6.157 RESID 26 (S): C 172.520 172.520 173.790 -1.270 RESID 26 (S): CA 54.532 54.532 58.019 -3.487 RESID 26 (S): CB 63.513 63.513 63.195 0.318 RESID 26 (S): H 8.390 8.390 7.939 0.451 RESID 27 (P): C 175.326 175.326 176.409 -1.083 RESID 27 (P): CA 62.891 62.891 62.475 0.416 RESID 27 (P): CB 32.122 32.122 32.073 0.049 RESID 28 (I): N 117.805 117.805 119.383 -1.578 RESID 28 (I): C 176.830 176.830 176.737 0.093 RESID 28 (I): CA 60.928 60.928 60.713 0.215 RESID 28 (I): CB 38.464 38.464 36.635 1.829 RESID 28 (I): H 8.068 8.068 8.142 -0.074 RESID 29 (L): N 126.813 126.813 128.756 -1.943 RESID 29 (L): C 176.201 176.201 175.794 0.407 RESID 29 (L): CA 53.655 53.655 53.368 0.287 RESID 29 (L): CB 46.154 46.154 45.285 0.869 RESID 29 (L): H 8.740 8.740 7.947 0.793 RESID 30 (S): N 118.818 118.818 116.062 2.756 RESID 30 (S): CA 58.364 58.364 57.160 1.204 RESID 30 (S): CB 63.522 63.522 64.069 -0.547 RESID 30 (S): H 8.920 8.920 8.525 0.395 RESID 31 (I): N 119.416 119.416 126.665 -7.249 RESID 31 (I): C 176.112 176.112 174.452 1.660 RESID 31 (I): CA 58.478 58.478 60.042 -1.564 RESID 31 (I): CB 42.961 42.961 42.335 0.626 RESID 31 (I): H 8.291 8.291 8.542 -0.251 RESID 32 (T): N 115.858 115.858 120.461 -4.603 RESID 32 (T): C 173.764 173.764 174.131 -0.367 RESID 32 (T): CA 60.786 60.786 61.326 -0.540 RESID 32 (T): CB 70.836 70.836 69.513 1.323 RESID 32 (T): H 8.908 8.908 8.211 0.697 RESID 33 (I): N 124.516 124.516 128.270 -3.754 RESID 33 (I): C 177.171 177.171 176.048 1.123 RESID 33 (I): CA 61.153 61.153 59.649 1.504 RESID 33 (I): CB 39.260 39.260 35.870 3.390 RESID 33 (I): H 8.623 8.623 8.726 -0.103 RESID 34 (S): N 123.627 123.627 122.583 1.044 RESID 34 (S): C 176.264 176.264 175.631 0.633 RESID 34 (S): CA 58.294 58.294 57.136 1.158 RESID 34 (S): CB 64.470 64.470 64.314 0.157 RESID 34 (S): H 8.832 8.832 8.205 0.627 RESID 35 (E): N 119.589 119.589 126.573 -6.984 RESID 35 (E): C 176.550 176.550 176.527 0.023 RESID 35 (E): CA 59.132 59.132 57.622 1.510 RESID 35 (E): CB 28.634 28.634 29.274 -0.640 RESID 35 (E): H 8.838 8.838 8.920 -0.082 RESID 36 (D): N 114.406 114.406 118.933 -4.527 RESID 36 (D): C 177.064 177.064 177.275 -0.211 RESID 36 (D): CA 52.677 52.677 54.495 -1.818 RESID 36 (D): CB 39.890 39.890 40.983 -1.093 RESID 36 (D): H 7.709 7.709 7.912 -0.203 RESID 37 (G): N 107.447 107.447 108.625 -1.178 RESID 37 (G): C 175.396 175.396 174.098 1.298 RESID 37 (G): CA 46.784 46.784 44.992 1.792 RESID 37 (G): H 8.064 8.064 8.027 0.037 RESID 38 (S): N 116.895 116.895 115.652 1.243 RESID 38 (S): C 174.769 174.769 173.266 1.503 RESID 38 (S): CA 58.731 58.731 57.361 1.370 RESID 38 (S): CB 63.539 63.539 65.443 -1.904 RESID 38 (S): H 8.033 8.033 8.051 -0.018 RESID 39 (M): N 125.939 125.939 118.671 7.268 RESID 39 (M): C 176.098 176.098 174.913 1.185 RESID 39 (M): CA 55.144 55.144 53.975 1.169 RESID 39 (M): CB 34.528 34.528 35.614 -1.086 RESID 39 (M): H 9.170 9.170 8.540 0.630 RESID 40 (S): N 114.565 114.565 114.534 0.031 RESID 40 (S): C 173.430 173.430 172.261 1.169 RESID 40 (S): CA 57.071 57.071 57.426 -0.355 RESID 40 (S): CB 65.778 65.778 65.746 0.032 RESID 40 (S): H 8.443 8.443 8.836 -0.393 RESID 41 (I): N 124.144 124.144 121.527 2.617 RESID 41 (I): C 177.097 177.097 176.305 0.792 RESID 41 (I): CA 62.405 62.405 59.794 2.611 RESID 41 (I): CB 37.829 37.829 38.895 -1.066 RESID 41 (I): H 8.910 8.910 8.555 0.355 RESID 42 (K): N 129.562 129.562 128.281 1.281 RESID 42 (K): C 176.844 176.844 175.681 1.163 RESID 42 (K): CA 57.101 57.101 57.484 -0.383 RESID 42 (K): CB 32.713 32.713 31.151 1.562 RESID 42 (K): H 8.661 8.661 8.632 0.029 RESID 46 (E): H 8.296 8.296 8.332 -0.036 RESID 47 (E): N 122.151 122.151 120.671 1.480 RESID 47 (E): C 177.260 177.260 174.795 2.465 RESID 47 (E): CA 56.772 56.772 57.137 -0.365 RESID 47 (E): CB 29.912 29.912 30.048 -0.136 RESID 47 (E): H 8.471 8.471 8.726 -0.255 RESID 48 (Q): N 121.644 121.644 122.244 -0.600 RESID 48 (Q): C 176.917 176.917 174.160 2.757 RESID 48 (Q): CA 55.839 55.839 55.258 0.581 RESID 48 (Q): CB 29.274 29.274 32.774 -3.500 RESID 48 (Q): H 8.486 8.486 8.765 -0.279 RESID 49 (T): N 115.991 115.991 120.521 -4.530 RESID 49 (T): C 175.373 175.373 173.379 1.994 RESID 49 (T): CA 61.987 61.987 62.629 -0.642 RESID 49 (T): CB 69.915 69.915 68.647 1.268 RESID 49 (T): H 8.271 8.271 8.445 -0.174 RESID 50 (L): N 124.864 124.864 123.836 1.028 RESID 50 (L): C 178.744 178.744 175.710 3.034 RESID 50 (L): CA 55.600 55.600 53.057 2.543 RESID 50 (L): CB 41.789 41.789 42.339 -0.550 RESID 50 (L): H 8.387 8.387 7.828 0.559 RESID 51 (G): N 109.791 109.791 110.280 -0.489 RESID 51 (G): C 175.578 175.578 174.152 1.426 RESID 51 (G): CA 45.461 45.461 45.084 0.376 RESID 51 (G): H 8.442 8.442 7.791 0.651 RESID 54 (G): C 175.240 175.240 174.650 0.590 RESID 54 (G): CA 44.919 44.919 45.269 -0.350 RESID 55 (S): N 115.566 115.566 116.780 -1.214 RESID 55 (S): C 176.034 176.034 173.500 2.534 RESID 55 (S): CA 58.579 58.579 58.946 -0.367 RESID 55 (S): CB 63.944 63.944 62.265 1.679 RESID 55 (S): H 8.364 8.364 8.145 0.219 RESID 56 (G): N 110.809 110.809 108.290 2.519 RESID 56 (G): C 175.569 175.569 173.764 1.805 RESID 56 (G): CA 45.599 45.599 45.234 0.365 RESID 56 (G): H 8.533 8.533 7.463 1.070 RESID 59 (G): C 174.320 174.320 174.736 -0.416 RESID 59 (G): CA 45.298 45.298 45.646 -0.348 RESID 60 (E): N 121.154 121.154 122.232 -1.078 RESID 60 (E): C 177.130 177.130 177.263 -0.133 RESID 60 (E): CA 56.817 56.817 56.631 0.186 RESID 60 (E): CB 29.884 29.884 29.822 0.062 RESID 60 (E): H 8.309 8.309 7.857 0.452 RESID 61 (F): N 120.679 120.679 115.167 5.512 RESID 61 (F): C 176.283 176.283 175.064 1.219 RESID 61 (F): CA 57.649 57.649 59.057 -1.408 RESID 61 (F): CB 39.121 39.121 37.263 1.859 RESID 61 (F): H 8.336 8.336 7.875 0.461 RESID 62 (A): N 126.042 126.042 116.443 9.599 RESID 62 (A): C 178.416 178.416 179.139 -0.723 RESID 62 (A): CA 52.718 52.718 52.885 -0.167 RESID 62 (A): CB 19.000 19.000 17.633 1.367 RESID 62 (A): H 8.117 8.117 8.122 -0.005 RESID 63 (G): N 107.177 107.177 106.381 0.796 RESID 63 (G): C 174.354 174.354 174.296 0.058 RESID 63 (G): CA 45.255 45.255 47.134 -1.879 RESID 63 (G): H 7.633 7.633 8.303 -0.670 RESID 64 (V): N 119.038 119.038 119.816 -0.778 RESID 64 (V): C 176.436 176.436 174.930 1.506 RESID 64 (V): CA 62.228 62.228 60.801 1.427 RESID 64 (V): CB 32.332 32.332 31.242 1.090 RESID 64 (V): H 7.828 7.828 7.897 -0.069 RESID 65 (L): N 125.286 125.286 121.462 3.824 RESID 65 (L): C 177.003 177.003 176.649 0.354 RESID 65 (L): CA 54.757 54.757 56.664 -1.907 RESID 65 (L): CB 41.759 41.759 42.082 -0.323 RESID 65 (L): H 8.108 8.108 8.033 0.075 RESID 66 (W): N 121.659 121.659 118.110 3.549 RESID 66 (W): C 176.126 176.126 173.974 2.152 RESID 66 (W): CA 56.961 56.961 56.211 0.750 RESID 66 (W): CB 29.776 29.776 31.392 -1.617 RESID 66 (W): H 7.952 7.952 7.814 0.138 RESID 67 (D): N 121.666 121.666 120.243 1.423 RESID 67 (D): C 176.127 176.127 174.202 1.925 RESID 67 (D): CA 54.200 54.200 54.492 -0.292 RESID 67 (D): CB 41.457 41.457 42.294 -0.837 RESID 67 (D): H 8.266 8.266 8.517 -0.251 RESID 68 (V): N 121.036 121.036 121.295 -0.259 RESID 68 (V): C 175.255 175.255 173.093 2.162 RESID 68 (V): CA 59.916 59.916 58.080 1.836 RESID 68 (V): CB 32.229 32.229 34.396 -2.167 RESID 68 (V): H 7.954 7.954 8.173 -0.219 RESID 69 (P): C 177.494 177.494 176.407 1.087 RESID 69 (P): CA 63.246 63.246 62.023 1.223 RESID 69 (P): CB 31.634 31.634 31.930 -0.296 RESID 70 (S): N 117.420 117.420 120.836 -3.416 RESID 70 (S): C 172.881 172.881 173.727 -0.846 RESID 70 (S): CA 56.807 56.807 57.391 -0.584 RESID 70 (S): CB 63.403 63.403 62.324 1.079 RESID 70 (S): H 8.402 8.402 8.353 0.049 RESID 73 (P): C 177.762 177.762 175.735 2.027 RESID 73 (P): CA 63.000 63.000 63.194 -0.194 RESID 73 (P): CB 31.595 31.595 30.790 0.805 RESID 74 (V): N 119.837 119.837 118.897 0.940 RESID 74 (V): C 177.459 177.459 176.063 1.396 RESID 74 (V): CA 62.384 62.384 61.886 0.498 RESID 74 (V): CB 32.410 32.410 33.587 -1.177 RESID 74 (V): H 8.187 8.187 7.679 0.508 RESID 75 (G): N 112.072 112.072 108.787 3.285 RESID 75 (G): C 174.507 174.507 173.919 0.588 RESID 75 (G): CA 45.145 45.145 45.397 -0.252 RESID 75 (G): H 8.430 8.430 7.814 0.616 RESID 76 (K): N 121.004 121.004 121.431 -0.427 RESID 76 (K): C 177.041 177.041 174.852 2.189 RESID 76 (K): CA 56.142 56.142 55.621 0.521 RESID 76 (K): CB 32.895 32.895 33.499 -0.604 RESID 76 (K): H 8.207 8.207 8.132 0.075 RESID 77 (A): N 124.982 124.982 121.065 3.917 RESID 77 (A): C 178.111 178.111 176.287 1.824 RESID 77 (A): CA 52.860 52.860 51.937 0.923 RESID 77 (A): CB 18.986 18.986 19.305 -0.319 RESID 77 (A): H 8.431 8.431 8.490 -0.059 RESID 81 (D): N 119.416 119.416 118.371 1.045 RESID 81 (D): C 177.906 177.906 175.473 2.433 RESID 81 (D): CA 55.828 55.828 55.412 0.416 RESID 81 (D): CB 40.359 40.359 40.728 -0.369 RESID 81 (D): H 7.783 7.783 7.676 0.107 RESID 82 (G): N 107.560 107.560 108.973 -1.413 RESID 82 (G): C 172.007 172.007 172.399 -0.392 RESID 82 (G): CA 45.403 45.403 44.876 0.527 RESID 82 (G): H 8.798 8.798 8.409 0.389 RESID 83 (A): N 122.533 122.533 123.779 -1.246 RESID 83 (A): C 177.344 177.344 176.558 0.786 RESID 83 (A): CA 50.920 50.920 51.717 -0.797 RESID 83 (A): CB 19.604 19.604 19.147 0.457 RESID 83 (A): H 9.377 9.377 7.974 1.403 RESID 84 (Y): N 122.717 122.717 125.380 -2.663 RESID 84 (Y): C 175.579 175.579 176.306 -0.727 RESID 84 (Y): CA 57.131 57.131 56.848 0.283 RESID 84 (Y): CB 42.788 42.788 40.242 2.546 RESID 84 (Y): H 9.506 9.506 8.785 0.721 RESID 85 (R): N 116.594 116.594 120.866 -4.272 RESID 85 (R): C 175.587 175.587 175.475 0.112 RESID 85 (R): CA 55.330 55.330 53.915 1.415 RESID 85 (R): CB 32.676 32.676 31.090 1.585 RESID 85 (R): H 9.170 9.170 8.901 0.269 RESID 86 (I): N 121.076 121.076 116.056 5.020 RESID 86 (I): C 176.096 176.096 174.037 2.059 RESID 86 (I): CA 61.131 61.131 59.684 1.447 RESID 86 (I): CB 38.654 38.654 42.295 -3.641 RESID 86 (I): H 8.816 8.816 8.608 0.208 RESID 87 (K): N 126.301 126.301 124.262 2.039 RESID 87 (K): C 174.688 174.688 174.359 0.329 RESID 87 (K): CA 54.547 54.547 54.454 0.093 RESID 87 (K): CB 35.732 35.732 36.449 -0.717 RESID 87 (K): H 9.562 9.562 8.895 0.667 RESID 88 (Q): N 121.343 121.343 124.711 -3.368 RESID 88 (Q): C 176.135 176.135 173.885 2.250 RESID 88 (Q): CA 54.389 54.389 53.710 0.679 RESID 88 (Q): CB 32.781 32.781 33.762 -0.981 RESID 88 (Q): H 9.180 9.180 8.514 0.666 RESID 89 (K): N 131.180 131.180 123.855 7.325 RESID 89 (K): C 176.300 176.300 175.470 0.830 RESID 89 (K): CA 57.509 57.509 55.549 1.960 RESID 89 (K): CB 32.282 32.282 32.149 0.133 RESID 89 (K): H 9.184 9.184 8.053 1.131 RESID 90 (G): N 115.574 115.574 109.355 6.219 RESID 90 (G): C 175.100 175.100 173.194 1.906 RESID 90 (G): CA 44.353 44.353 45.035 -0.681 RESID 90 (G): H 7.976 7.976 8.314 -0.338 RESID 91 (I): N 120.578 120.578 118.150 2.428 RESID 91 (I): C 176.607 176.607 175.760 0.847 RESID 91 (I): CA 58.446 58.446 64.526 -6.080 RESID 91 (I): CB 37.677 37.677 36.995 0.682 RESID 91 (I): H 8.412 8.412 8.061 0.351 RESID 92 (L): N 118.690 118.690 121.199 -2.509 RESID 92 (L): C 177.453 177.453 176.917 0.536 RESID 92 (L): CA 54.556 54.556 54.843 -0.287 RESID 92 (L): CB 41.478 41.478 44.710 -3.232 RESID 92 (L): H 8.300 8.300 8.404 -0.104 RESID 93 (G): N 107.203 107.203 106.897 0.306 RESID 93 (G): C 174.004 174.004 172.043 1.961 RESID 93 (G): CA 44.548 44.548 45.293 -0.745 RESID 93 (G): H 7.405 7.405 7.836 -0.431 RESID 94 (Y): N 120.715 120.715 119.717 0.998 RESID 94 (Y): C 177.338 177.338 173.162 4.176 RESID 94 (Y): CA 58.629 58.629 57.726 0.903 RESID 94 (Y): CB 40.670 40.670 39.523 1.147 RESID 94 (Y): H 8.964 8.964 8.731 0.233 RESID 95 (S): N 115.389 115.389 112.453 2.936 RESID 95 (S): C 174.208 174.208 172.333 1.875 RESID 95 (S): CA 57.526 57.526 56.195 1.331 RESID 95 (S): CB 65.490 65.490 66.020 -0.530 RESID 95 (S): H 8.603 8.603 7.894 0.709 RESID 96 (Q): N 125.159 125.159 119.556 5.603 RESID 96 (Q): CA 56.214 56.214 56.172 0.042 RESID 96 (Q): CB 28.207 28.207 29.040 -0.833 RESID 96 (Q): H 9.368 9.368 8.762 0.606 RESID 97 (I): N 119.920 119.920 118.220 1.700 RESID 97 (I): C 175.406 175.406 175.624 -0.218 RESID 97 (I): CA 60.743 60.743 60.510 0.233 RESID 97 (I): CB 38.883 38.883 40.465 -1.582 RESID 97 (I): H 8.646 8.646 8.633 0.013 RESID 98 (G): N 107.772 107.772 107.962 -0.190 RESID 98 (G): C 171.754 171.754 172.419 -0.665 RESID 98 (G): CA 46.304 46.304 43.047 3.257 RESID 98 (G): H 7.696 7.696 7.916 -0.220 RESID 99 (A): N 123.594 123.594 121.144 2.450 RESID 99 (A): C 176.061 176.061 175.975 0.086 RESID 99 (A): CA 50.975 50.975 50.539 0.436 RESID 99 (A): CB 23.502 23.502 22.010 1.492 RESID 99 (A): H 9.138 9.138 8.226 0.912 RESID 100 (G): N 104.159 104.159 110.669 -6.510 RESID 100 (G): C 173.928 173.928 172.985 0.943 RESID 100 (G): CA 46.905 46.905 44.066 2.838 RESID 100 (G): H 8.789 8.789 8.707 0.082 RESID 101 (V): N 115.725 115.725 127.424 -11.699 RESID 101 (V): C 175.575 175.575 174.865 0.710 RESID 101 (V): CA 59.960 59.960 61.253 -1.293 RESID 101 (V): CB 36.539 36.539 31.002 5.537 RESID 101 (V): H 8.390 8.390 8.452 -0.062 RESID 102 (Y): N 134.432 134.432 131.314 3.118 RESID 102 (Y): C 175.713 175.713 173.636 2.077 RESID 102 (Y): CA 57.449 57.449 57.727 -0.278 RESID 102 (Y): CB 41.243 41.243 39.278 1.965 RESID 102 (Y): H 10.090 10.090 9.012 1.078 RESID 103 (K): N 127.768 127.768 126.660 1.108 RESID 103 (K): C 175.474 175.474 175.899 -0.425 RESID 103 (K): CA 56.447 56.447 54.337 2.110 RESID 103 (K): CB 36.408 36.408 35.876 0.532 RESID 103 (K): H 8.975 8.975 8.611 0.364 RESID 104 (E): N 126.073 126.073 123.778 2.295 RESID 104 (E): C 177.314 177.314 176.454 0.860 RESID 104 (E): CA 56.763 56.763 57.709 -0.946 RESID 104 (E): CB 27.964 27.964 27.851 0.113 RESID 104 (E): H 9.303 9.303 9.584 -0.281 RESID 105 (G): N 104.651 104.651 104.167 0.484 RESID 105 (G): C 174.420 174.420 174.006 0.414 RESID 105 (G): CA 45.847 45.847 45.160 0.687 RESID 105 (G): H 8.586 8.586 8.656 -0.070 RESID 106 (T): N 117.019 117.019 113.567 3.452 RESID 106 (T): C 172.846 172.846 171.959 0.887 RESID 106 (T): CA 60.955 60.955 59.702 1.253 RESID 106 (T): CB 71.878 71.878 71.101 0.777 RESID 106 (T): H 7.478 7.478 7.343 0.135 RESID 107 (F): N 126.127 126.127 124.089 2.038 RESID 107 (F): C 173.267 173.267 173.655 -0.388 RESID 107 (F): CA 57.375 57.375 57.288 0.087 RESID 107 (F): CB 40.046 40.046 40.682 -0.636 RESID 107 (F): H 9.007 9.007 8.184 0.823 RESID 108 (H): N 126.799 126.799 127.458 -0.659 RESID 108 (H): C 174.178 174.178 173.985 0.193 RESID 108 (H): CA 55.778 55.778 54.995 0.783 RESID 108 (H): CB 30.587 30.587 32.280 -1.693 RESID 108 (H): H 7.972 7.972 8.013 -0.041 RESID 109 (T): N 116.641 116.641 116.847 -0.206 RESID 109 (T): C 173.754 173.754 173.167 0.587 RESID 109 (T): CA 60.602 60.602 59.545 1.057 RESID 109 (T): CB 67.918 67.918 70.818 -2.900 RESID 109 (T): H 8.946 8.946 9.082 -0.136 RESID 110 (M): N 116.709 116.709 119.604 -2.895 RESID 110 (M): C 177.998 177.998 176.603 1.395 RESID 110 (M): CA 55.200 55.200 54.166 1.034 RESID 110 (M): CB 33.671 33.671 32.542 1.129 RESID 110 (M): H 8.638 8.638 8.844 -0.206 RESID 111 (W): N 125.294 125.294 122.400 2.894 RESID 111 (W): C 178.725 178.725 178.360 0.365 RESID 111 (W): CA 61.379 61.379 60.646 0.733 RESID 111 (W): CB 27.279 27.279 31.789 -4.510 RESID 111 (W): H 7.426 7.426 8.428 -1.002 RESID 112 (H): N 111.409 111.409 117.985 -6.576 RESID 112 (H): C 175.936 175.936 176.959 -1.023 RESID 112 (H): CA 58.899 58.899 59.004 -0.105 RESID 112 (H): CB 28.972 28.972 28.882 0.090 RESID 112 (H): H 9.145 9.145 8.787 0.358 RESID 113 (V): N 119.200 119.200 114.214 4.986 RESID 113 (V): C 176.295 176.295 175.785 0.510 RESID 113 (V): CA 65.278 65.278 63.960 1.318 RESID 113 (V): CB 30.980 30.980 31.677 -0.697 RESID 113 (V): H 7.044 7.044 7.694 -0.650 RESID 114 (T): N 100.665 100.665 113.666 -13.001 RESID 114 (T): CA 60.972 60.972 61.218 -0.246 RESID 114 (T): CB 69.811 69.811 71.139 -1.329 RESID 114 (T): H 6.258 6.258 7.458 -1.200 RESID 115 (R): N 120.963 120.963 122.695 -1.732 RESID 115 (R): C 176.193 176.193 175.961 0.232 RESID 115 (R): CA 56.335 56.335 55.400 0.935 RESID 115 (R): CB 31.507 31.507 28.558 2.949 RESID 115 (R): H 8.904 8.904 8.571 0.333 RESID 116 (G): N 100.910 100.910 106.688 -5.778 RESID 116 (G): C 173.731 173.731 173.818 -0.087 RESID 116 (G): CA 44.962 44.962 44.564 0.398 RESID 116 (G): H 6.809 6.809 7.237 -0.428 RESID 117 (A): N 120.615 120.615 122.459 -1.844 RESID 117 (A): C 178.516 178.516 175.996 2.520 RESID 117 (A): CA 52.264 52.264 50.794 1.470 RESID 117 (A): CB 19.398 19.398 21.529 -2.131 RESID 117 (A): H 7.333 7.333 7.553 -0.220 RESID 118 (V): N 120.310 120.310 119.588 0.722 RESID 118 (V): C 174.718 174.718 175.161 -0.443 RESID 118 (V): CA 58.428 58.428 62.736 -4.308 RESID 118 (V): CB 31.917 31.917 32.513 -0.596 RESID 118 (V): H 8.421 8.421 7.880 0.541 RESID 119 (L): N 122.335 122.335 126.176 -3.841 RESID 119 (L): C 176.670 176.670 176.119 0.551 RESID 119 (L): CA 52.937 52.937 54.024 -1.087 RESID 119 (L): CB 44.403 44.403 43.065 1.338 RESID 119 (L): H 7.921 7.921 8.133 -0.212 RESID 120 (M): N 116.682 116.682 112.971 3.711 RESID 120 (M): HA 4.313 4.313 5.001 -0.688 RESID 120 (M): CB 14.262 14.262 36.018 -21.756 RESID 120 (M): H 8.260 8.260 8.799 -0.539 RESID 121 (H): N 119.848 119.848 119.346 0.502 RESID 121 (H): C 175.263 175.263 174.874 0.389 RESID 121 (H): CA 56.430 56.430 55.779 0.651 RESID 121 (H): CB 32.123 32.123 31.719 0.404 RESID 121 (H): H 8.821 8.821 8.456 0.365 RESID 122 (K): N 128.348 128.348 127.226 1.122 RESID 122 (K): C 177.400 177.400 176.258 1.142 RESID 122 (K): CA 57.092 57.092 56.656 0.436 RESID 122 (K): CB 29.525 29.525 29.959 -0.434 RESID 122 (K): H 9.511 9.511 8.922 0.589 RESID 123 (G): N 104.334 104.334 102.415 1.919 RESID 123 (G): C 174.443 174.443 174.355 0.088 RESID 123 (G): CA 45.310 45.310 44.807 0.503 RESID 123 (G): H 8.780 8.780 8.507 0.273 RESID 124 (K): N 121.861 121.861 122.936 -1.075 RESID 124 (K): C 175.658 175.658 175.883 -0.225 RESID 124 (K): CA 55.025 55.025 55.626 -0.601 RESID 124 (K): CB 33.198 33.198 32.145 1.054 RESID 124 (K): H 7.884 7.884 7.621 0.263 RESID 125 (R): N 123.381 123.381 125.141 -1.760 RESID 125 (R): C 177.103 177.103 175.667 1.436 RESID 125 (R): CA 56.187 56.187 56.040 0.147 RESID 125 (R): CB 31.811 31.811 31.539 0.272 RESID 125 (R): H 8.408 8.408 8.451 -0.043 RESID 126 (I): N 125.675 125.675 122.763 2.912 RESID 126 (I): C 175.636 175.636 173.586 2.050 RESID 126 (I): CA 61.145 61.145 59.882 1.263 RESID 126 (I): CB 39.048 39.048 42.601 -3.553 RESID 126 (I): H 9.392 9.392 8.467 0.924 RESID 127 (E): N 125.106 125.106 127.873 -2.767 RESID 127 (E): C 175.572 175.572 174.655 0.917 RESID 127 (E): CA 54.564 54.564 52.138 2.426 RESID 127 (E): CB 29.392 29.392 30.281 -0.889 RESID 127 (E): H 8.656 8.656 8.632 0.024 RESID 129 (S): C 174.227 174.227 174.147 0.080 RESID 129 (S): CA 59.132 59.132 59.124 0.007 RESID 129 (S): CB 65.312 65.312 64.473 0.839 RESID 130 (W): N 123.643 123.643 122.029 1.614 RESID 130 (W): C 173.323 173.323 173.607 -0.284 RESID 130 (W): CA 58.046 58.046 57.821 0.225 RESID 130 (W): CB 30.110 30.110 32.931 -2.821 RESID 130 (W): H 7.872 7.872 8.237 -0.365 RESID 131 (A): N 125.303 125.303 126.320 -1.017 RESID 131 (A): C 175.239 175.239 174.471 0.768 RESID 131 (A): CA 51.751 51.751 52.032 -0.281 RESID 131 (A): CB 22.736 22.736 21.114 1.622 RESID 131 (A): H 7.125 7.125 7.417 -0.292 RESID 132 (D): N 117.019 117.019 123.131 -6.112 RESID 132 (D): C 176.939 176.939 176.106 0.833 RESID 132 (D): CA 53.270 53.270 53.001 0.269 RESID 132 (D): CB 43.930 43.930 43.974 -0.044 RESID 132 (D): H 7.478 7.478 8.776 -1.298 RESID 133 (V): N 125.305 125.305 123.572 1.733 RESID 133 (V): C 177.366 177.366 176.940 0.426 RESID 133 (V): CA 65.864 65.864 64.709 1.155 RESID 133 (V): CB 30.649 30.649 31.164 -0.515 RESID 133 (V): H 8.319 8.319 8.175 0.144 RESID 134 (K): N 120.649 120.649 119.966 0.683 RESID 134 (K): C 178.941 178.941 178.236 0.705 RESID 134 (K): CA 59.541 59.541 58.276 1.266 RESID 134 (K): CB 31.672 31.672 32.379 -0.707 RESID 134 (K): H 7.707 7.707 7.599 0.108 RESID 135 (K): N 115.496 115.496 116.817 -1.321 RESID 135 (K): C 176.980 176.980 176.126 0.854 RESID 135 (K): CA 57.092 57.092 55.979 1.113 RESID 135 (K): CB 33.285 33.285 32.445 0.840 RESID 135 (K): H 7.589 7.589 8.202 -0.613 RESID 136 (D): N 116.809 116.809 117.142 -0.333 RESID 136 (D): C 175.653 175.653 174.850 0.803 RESID 136 (D): CA 54.359 54.359 55.126 -0.767 RESID 136 (D): CB 37.604 37.604 39.808 -2.204 RESID 136 (D): H 7.989 7.989 7.825 0.164 RESID 137 (L): N 117.085 117.085 118.187 -1.102 RESID 137 (L): C 175.118 175.118 175.532 -0.414 RESID 137 (L): CA 54.467 54.467 54.193 0.274 RESID 137 (L): CB 46.512 46.512 45.287 1.225 RESID 137 (L): H 7.761 7.761 8.194 -0.433 RESID 138 (I): N 117.920 117.920 123.920 -6.000 RESID 138 (I): C 172.151 172.151 174.889 -2.738 RESID 138 (I): CA 60.392 60.392 60.058 0.334 RESID 138 (I): CB 41.626 41.626 41.028 0.598 RESID 138 (I): H 8.631 8.631 8.866 -0.235 RESID 139 (S): N 120.911 120.911 117.084 3.827 RESID 139 (S): C 174.585 174.585 172.702 1.883 RESID 139 (S): CA 57.041 57.041 57.331 -0.290 RESID 139 (S): CB 67.794 67.794 66.570 1.224 RESID 139 (S): H 10.014 10.014 8.989 1.025 RESID 140 (Y): N 120.343 120.343 122.340 -1.997 RESID 140 (Y): C 176.448 176.448 175.058 1.390 RESID 140 (Y): CA 57.366 57.366 57.409 -0.043 RESID 140 (Y): CB 41.005 41.005 41.640 -0.635 RESID 140 (Y): H 9.434 9.434 8.463 0.971 RESID 141 (G): N 112.307 112.307 113.153 -0.846 RESID 141 (G): C 173.853 173.853 173.935 -0.082 RESID 141 (G): CA 46.067 46.067 44.612 1.455 RESID 141 (G): H 8.438 8.438 8.670 -0.232 RESID 142 (G): N 107.578 107.578 109.955 -2.377 RESID 142 (G): C 173.376 173.376 173.544 -0.168 RESID 142 (G): CA 44.472 44.472 45.412 -0.940 RESID 142 (G): H 7.476 7.476 7.915 -0.439 RESID 143 (G): N 105.755 105.755 110.254 -4.499 RESID 143 (G): C 173.011 173.011 173.233 -0.222 RESID 143 (G): CA 43.928 43.928 45.290 -1.362 RESID 143 (G): H 8.367 8.367 8.178 0.189 RESID 144 (W): N 119.398 119.398 126.256 -6.858 RESID 144 (W): C 179.015 179.015 173.815 5.200 RESID 144 (W): CA 59.983 59.983 56.342 3.641 RESID 144 (W): CB 29.717 29.717 29.411 0.306 RESID 144 (W): H 8.013 8.013 8.219 -0.206 RESID 145 (K): N 127.239 127.239 124.533 2.706 RESID 145 (K): C 177.583 177.583 173.519 4.064 RESID 145 (K): CA 54.198 54.198 55.869 -1.671 RESID 145 (K): CB 34.922 34.922 34.444 0.478 RESID 145 (K): H 11.388 11.388 7.529 3.859 RESID 146 (L): N 117.331 117.331 121.938 -4.607 RESID 146 (L): C 177.962 177.962 176.665 1.297 RESID 146 (L): CA 55.294 55.294 55.352 -0.058 RESID 146 (L): CB 38.844 38.844 43.469 -4.625 RESID 146 (L): H 5.842 5.842 8.218 -2.376 RESID 147 (E): N 120.679 120.679 115.953 4.726 RESID 147 (E): C 177.813 177.813 175.338 2.475 RESID 147 (E): CA 56.067 56.067 56.452 -0.385 RESID 147 (E): CB 32.477 32.477 30.919 1.558 RESID 147 (E): H 9.137 9.137 7.562 1.575 RESID 148 (G): N 108.928 108.928 107.969 0.959 RESID 148 (G): C 173.596 173.596 172.358 1.238 RESID 148 (G): CA 46.572 46.572 43.773 2.799 RESID 148 (G): H 7.737 7.737 7.667 0.070 RESID 149 (E): N 125.431 125.431 117.602 7.829 RESID 149 (E): C 176.088 176.088 175.525 0.563 RESID 149 (E): CA 54.544 54.544 54.739 -0.195 RESID 149 (E): CB 32.087 32.087 33.813 -1.726 RESID 149 (E): H 8.778 8.778 8.288 0.490 RESID 150 (W): N 129.539 129.539 124.409 5.130 RESID 150 (W): C 175.394 175.394 175.548 -0.154 RESID 150 (W): CA 59.394 59.394 57.510 1.884 RESID 150 (W): CB 27.694 27.694 29.622 -1.928 RESID 150 (W): H 9.492 9.492 8.778 0.714 RESID 151 (K): N 130.080 130.080 130.076 0.004 RESID 151 (K): C 173.707 173.707 175.525 -1.818 RESID 151 (K): CA 53.896 53.896 54.694 -0.798 RESID 151 (K): CB 33.185 33.185 33.177 0.008 RESID 151 (K): H 7.342 7.342 8.119 -0.777 RESID 152 (E): N 121.134 121.134 126.634 -5.500 RESID 152 (E): C 177.820 177.820 176.157 1.663 RESID 152 (E): CA 57.624 57.624 56.982 0.642 RESID 152 (E): CB 28.808 28.808 28.156 0.652 RESID 152 (E): H 7.520 7.520 8.047 -0.527 RESID 153 (G): N 112.956 112.956 113.024 -0.068 RESID 153 (G): C 174.929 174.929 173.812 1.117 RESID 153 (G): CA 45.126 45.126 44.743 0.383 RESID 153 (G): H 7.877 7.877 8.273 -0.396 RESID 154 (E): N 119.757 119.757 123.786 -4.029 RESID 154 (E): C 178.104 178.104 175.876 2.228 RESID 154 (E): CA 56.330 56.330 56.115 0.215 RESID 154 (E): CB 30.049 30.049 30.170 -0.121 RESID 154 (E): H 7.888 7.888 7.746 0.142 RESID 155 (E): C 176.332 176.332 175.864 0.468 RESID 155 (E): CA 57.259 57.259 55.116 2.143 RESID 155 (E): CB 31.415 31.415 28.113 3.301 RESID 156 (V): N 109.669 109.669 118.979 -9.310 RESID 156 (V): C 175.639 175.639 175.374 0.265 RESID 156 (V): CA 58.758 58.758 59.446 -0.688 RESID 156 (V): CB 35.717 35.717 34.002 1.715 RESID 156 (V): H 8.815 8.815 8.436 0.379 RESID 157 (Q): N 116.392 116.392 118.204 -1.812 RESID 157 (Q): C 176.745 176.745 174.801 1.944 RESID 157 (Q): CA 53.863 53.863 53.886 -0.023 RESID 157 (Q): CB 29.762 29.762 31.823 -2.061 RESID 157 (Q): H 9.084 9.084 8.497 0.587 RESID 158 (V): N 121.041 121.041 121.507 -0.466 RESID 158 (V): C 175.316 175.316 173.664 1.652 RESID 158 (V): CA 61.477 61.477 59.589 1.888 RESID 158 (V): CB 31.391 31.391 35.758 -4.367 RESID 158 (V): H 8.896 8.896 8.756 0.140 RESID 159 (L): N 131.624 131.624 128.880 2.744 RESID 159 (L): C 173.643 173.643 175.967 -2.324 RESID 159 (L): CA 53.179 53.179 53.920 -0.741 RESID 159 (L): CB 39.144 39.144 40.491 -1.347 RESID 159 (L): H 8.280 8.280 8.219 0.061 RESID 160 (A): N 123.063 123.063 127.202 -4.139 RESID 160 (A): C 179.069 179.069 176.898 2.171 RESID 160 (A): CA 52.516 52.516 50.748 1.768 RESID 160 (A): CB 16.726 16.726 18.554 -1.828 RESID 160 (A): H 7.798 7.798 8.450 -0.652 RESID 161 (L): N 129.664 129.664 126.433 3.231 RESID 161 (L): C 175.504 175.504 176.536 -1.032 RESID 161 (L): CA 52.168 52.168 54.364 -2.196 RESID 161 (L): CB 38.848 38.848 40.996 -2.148 RESID 161 (L): H 7.838 7.838 8.132 -0.294 RESID 162 (E): N 120.301 120.301 126.268 -5.967 RESID 162 (E): C 176.904 176.904 175.101 1.803 RESID 162 (E): CA 54.846 54.846 53.723 1.123 RESID 162 (E): CB 29.629 29.629 30.277 -0.648 RESID 162 (E): H 7.987 7.987 8.137 -0.150 RESID 163 (P): C 178.600 178.600 176.660 1.940 RESID 163 (P): CA 63.797 63.797 63.978 -0.181 RESID 163 (P): CB 31.636 31.636 31.601 0.035 RESID 164 (G): N 111.390 111.390 111.400 -0.010 RESID 164 (G): C 174.128 174.128 174.306 -0.178 RESID 164 (G): CA 45.905 45.905 45.196 0.709 RESID 164 (G): H 8.890 8.890 8.429 0.461 RESID 165 (K): N 118.153 118.153 119.853 -1.700 RESID 165 (K): C 177.003 177.003 175.717 1.286 RESID 165 (K): CA 53.747 53.747 53.875 -0.128 RESID 165 (K): CB 35.003 35.003 34.922 0.081 RESID 165 (K): H 7.748 7.748 7.889 -0.141 RESID 166 (N): N 120.270 120.270 119.143 1.127 RESID 166 (N): C 174.540 174.540 174.026 0.514 RESID 166 (N): CA 52.401 52.401 52.320 0.081 RESID 166 (N): CB 36.257 36.257 37.110 -0.853 RESID 166 (N): H 8.753 8.753 8.512 0.241 RESID 167 (P): C 175.435 175.435 176.246 -0.811 RESID 167 (P): CA 63.809 63.809 63.371 0.438 RESID 167 (P): CB 31.247 31.247 32.037 -0.790 RESID 168 (R): N 122.982 122.982 123.758 -0.776 RESID 168 (R): C 172.844 172.844 174.848 -2.004 RESID 168 (R): CA 55.388 55.388 53.582 1.806 RESID 168 (R): CB 33.399 33.399 30.692 2.707 RESID 168 (R): H 7.881 7.881 8.225 -0.344 RESID 169 (A): N 126.914 126.914 128.839 -1.925 RESID 169 (A): C 177.504 177.504 176.008 1.496 RESID 169 (A): CA 50.426 50.426 51.924 -1.498 RESID 169 (A): CB 19.823 19.823 19.377 0.446 RESID 169 (A): H 8.492 8.492 8.747 -0.255 RESID 170 (V): N 122.053 122.053 123.836 -1.783 RESID 170 (V): C 174.560 174.560 173.659 0.901 RESID 170 (V): CA 61.814 61.814 59.961 1.853 RESID 170 (V): CB 33.817 33.817 35.242 -1.425 RESID 170 (V): H 8.449 8.449 8.576 -0.127 RESID 171 (Q): N 129.880 129.880 128.782 1.098 RESID 171 (Q): C 174.334 174.334 174.489 -0.155 RESID 171 (Q): CA 54.400 54.400 55.175 -0.775 RESID 171 (Q): CB 30.968 30.968 31.427 -0.459 RESID 171 (Q): H 9.370 9.370 8.901 0.469 RESID 172 (T): N 117.396 117.396 120.008 -2.612 RESID 172 (T): C 171.373 171.373 172.250 -0.877 RESID 172 (T): CA 60.663 60.663 61.092 -0.429 RESID 172 (T): CB 70.489 70.489 71.414 -0.925 RESID 172 (T): H 9.106 9.106 8.996 0.110 RESID 173 (K): N 127.433 127.433 127.751 -0.318 RESID 173 (K): C 174.147 174.147 174.714 -0.567 RESID 173 (K): CA 53.075 53.075 52.999 0.076 RESID 173 (K): CB 32.211 32.211 34.052 -1.841 RESID 173 (K): H 7.956 7.956 8.486 -0.530 RESID 174 (P): C 179.171 179.171 176.904 2.267 RESID 175 (G): N 107.331 107.331 110.400 -3.069 RESID 175 (G): C 173.176 173.176 172.688 0.488 RESID 175 (G): CA 43.346 43.346 43.571 -0.225 RESID 175 (G): H 8.669 8.669 8.627 0.042 RESID 176 (L): N 117.403 117.403 115.117 2.286 RESID 176 (L): C 176.252 176.252 174.583 1.669 RESID 176 (L): CA 54.271 54.271 54.081 0.189 RESID 176 (L): CB 46.561 46.561 44.769 1.792 RESID 176 (L): H 8.561 8.561 8.314 0.247 RESID 177 (F): N 119.142 119.142 118.183 0.959 RESID 177 (F): C 176.576 176.576 174.217 2.359 RESID 177 (F): CA 53.325 53.325 54.987 -1.662 RESID 177 (F): CB 39.220 39.220 40.658 -1.438 RESID 177 (F): H 9.447 9.447 8.554 0.893 RESID 178 (K): N 122.467 122.467 124.746 -2.279 RESID 178 (K): C 177.014 177.014 175.882 1.132 RESID 178 (K): CA 55.933 55.933 56.364 -0.431 RESID 178 (K): CB 31.850 31.850 34.431 -2.581 RESID 178 (K): H 9.252 9.252 8.938 0.314 RESID 179 (T): N 115.155 115.155 117.667 -2.512 RESID 179 (T): C 176.117 176.117 174.767 1.350 RESID 179 (T): CA 59.964 59.964 61.418 -1.454 RESID 179 (T): CB 72.252 72.252 72.158 0.094 RESID 179 (T): H 8.049 8.049 8.536 -0.487 RESID 180 (N): C 176.004 176.004 176.270 -0.266 RESID 180 (N): CA 55.133 55.133 56.206 -1.073 RESID 180 (N): CB 37.213 37.213 38.348 -1.135 RESID 181 (A): N 122.050 122.050 120.952 1.098 RESID 181 (A): C 177.328 177.328 176.902 0.426 RESID 181 (A): CA 51.689 51.689 53.165 -1.476 RESID 181 (A): CB 19.432 19.432 19.301 0.131 RESID 181 (A): H 8.341 8.341 8.262 0.079 RESID 182 (G): N 107.872 107.872 105.295 2.577 RESID 182 (G): C 174.632 174.632 172.155 2.477 RESID 182 (G): CA 44.560 44.560 45.528 -0.968 RESID 182 (G): H 7.488 7.488 7.785 -0.296 RESID 183 (T): N 116.595 116.595 115.979 0.616 RESID 183 (T): C 175.185 175.185 173.252 1.933 RESID 183 (T): CA 61.589 61.589 62.321 -0.732 RESID 183 (T): CB 70.938 70.938 71.172 -0.234 RESID 183 (T): H 8.703 8.703 8.081 0.622 RESID 184 (I): N 123.398 123.398 126.080 -2.682 RESID 184 (I): C 175.703 175.703 174.323 1.380 RESID 184 (I): CA 60.054 60.054 59.725 0.329 RESID 184 (I): CB 42.659 42.659 39.786 2.873 RESID 184 (I): H 9.096 9.096 8.561 0.535 RESID 185 (G): N 111.487 111.487 113.102 -1.615 RESID 185 (G): C 172.577 172.577 172.909 -0.332 RESID 185 (G): CA 46.608 46.608 44.187 2.421 RESID 185 (G): H 9.110 9.110 8.468 0.642 RESID 186 (A): N 123.555 123.555 127.195 -3.640 RESID 186 (A): C 176.406 176.406 175.368 1.038 RESID 186 (A): CA 50.261 50.261 51.234 -0.973 RESID 186 (A): CB 19.975 19.975 21.428 -1.453 RESID 186 (A): H 7.027 7.027 8.248 -1.221 RESID 187 (V): N 116.461 116.461 119.531 -3.070 RESID 187 (V): C 175.719 175.719 174.626 1.093 RESID 187 (V): CA 59.099 59.099 62.370 -3.271 RESID 187 (V): CB 33.105 33.105 32.074 1.032 RESID 187 (V): H 9.219 9.219 7.906 1.313 RESID 188 (S): N 127.219 127.219 125.833 1.386 RESID 188 (S): C 174.177 174.177 172.758 1.419 RESID 188 (S): CA 54.874 54.874 57.953 -3.079 RESID 188 (S): CB 62.360 62.360 62.791 -0.431 RESID 188 (S): H 9.724 9.724 8.305 1.419 RESID 189 (L): N 118.748 118.748 128.541 -9.793 RESID 189 (L): C 175.673 175.673 174.039 1.634 RESID 189 (L): CA 53.331 53.331 54.109 -0.778 RESID 189 (L): CB 46.549 46.549 45.928 0.621 RESID 189 (L): H 6.944 6.944 8.473 -1.529 RESID 190 (D): N 125.657 125.657 124.950 0.707 RESID 190 (D): C 174.620 174.620 174.481 0.139 RESID 190 (D): CA 53.305 53.305 54.487 -1.182 RESID 190 (D): CB 41.768 41.768 41.579 0.189 RESID 190 (D): H 8.769 8.769 8.119 0.650 RESID 191 (F): N 122.948 122.948 122.467 0.481 RESID 191 (F): C 175.199 175.199 173.912 1.287 RESID 191 (F): CA 55.789 55.789 57.718 -1.929 RESID 191 (F): CB 42.202 42.202 42.552 -0.350 RESID 191 (F): H 7.378 7.378 8.103 -0.725 RESID 192 (S): N 114.285 114.285 118.119 -3.834 RESID 192 (S): CA 58.019 58.019 57.935 0.084 RESID 192 (S): CB 63.378 63.378 62.370 1.008 RESID 192 (S): H 9.366 9.366 7.272 2.094 RESID 194 (G): C 176.915 176.915 173.925 2.990 RESID 194 (G): CA 45.261 45.261 44.627 0.634 RESID 195 (T): N 119.714 119.714 114.476 5.238 RESID 195 (T): C 175.659 175.659 174.470 1.189 RESID 195 (T): CA 64.790 64.790 61.055 3.735 RESID 195 (T): CB 69.236 69.236 70.225 -0.989 RESID 195 (T): H 12.200 12.200 7.842 4.358 RESID 196 (S): N 130.630 130.630 122.924 7.706 RESID 196 (S): C 172.867 172.867 174.678 -1.811 RESID 196 (S): CA 59.657 59.657 59.419 0.238 RESID 196 (S): CB 68.024 68.024 62.493 5.531 RESID 196 (S): H 13.087 13.087 8.760 4.327 RESID 197 (G): N 112.205 112.205 113.580 -1.375 RESID 197 (G): C 173.096 173.096 174.566 -1.470 RESID 197 (G): CA 44.597 44.597 44.792 -0.195 RESID 197 (G): H 10.195 10.195 8.066 2.129 RESID 198 (S): N 115.961 115.961 119.663 -3.702 RESID 198 (S): CA 59.973 59.973 58.819 1.155 RESID 198 (S): CB 61.772 61.772 63.419 -1.647 RESID 198 (S): H 8.504 8.504 7.900 0.604 RESID 199 (P): C 174.036 174.036 175.769 -1.733 RESID 199 (P): CA 63.142 63.142 62.862 0.280 RESID 199 (P): CB 32.279 32.279 32.351 -0.072 RESID 200 (I): N 119.711 119.711 126.025 -6.314 RESID 200 (I): C 176.606 176.606 175.519 1.087 RESID 200 (I): CA 60.377 60.377 61.246 -0.869 RESID 200 (I): CB 37.704 37.704 37.612 0.092 RESID 200 (I): H 8.400 8.400 8.085 0.315 RESID 201 (I): N 125.963 125.963 126.826 -0.863 RESID 201 (I): C 176.163 176.163 175.015 1.148 RESID 201 (I): CA 60.409 60.409 59.154 1.254 RESID 201 (I): CB 42.245 42.245 41.287 0.958 RESID 201 (I): H 9.846 9.846 8.631 1.215 RESID 202 (D): N 122.065 122.065 119.278 2.787 RESID 202 (D): C 178.997 178.997 176.701 2.296 RESID 202 (D): CA 52.213 52.213 51.982 0.231 RESID 202 (D): CB 42.720 42.720 44.199 -1.479 RESID 202 (D): H 8.865 8.865 8.242 0.623 RESID 203 (K): N 115.843 115.843 120.882 -5.039 RESID 203 (K): C 178.991 178.991 177.884 1.107 RESID 203 (K): CA 57.952 57.952 58.752 -0.800 RESID 203 (K): CB 31.282 31.282 32.081 -0.799 RESID 203 (K): H 7.980 7.980 8.615 -0.635 RESID 204 (K): N 118.160 118.160 117.152 1.008 RESID 204 (K): C 177.772 177.772 177.005 0.767 RESID 204 (K): CA 55.695 55.695 56.265 -0.570 RESID 204 (K): CB 31.283 31.283 32.914 -1.631 RESID 204 (K): H 7.784 7.784 7.912 -0.128 RESID 205 (G): N 109.443 109.443 105.154 4.289 RESID 205 (G): C 174.581 174.581 173.921 0.660 RESID 205 (G): CA 45.755 45.755 44.761 0.994 RESID 205 (G): H 8.726 8.726 7.584 1.142 RESID 206 (K): N 119.625 119.625 120.494 -0.869 RESID 206 (K): C 176.298 176.298 175.903 0.395 RESID 206 (K): CA 54.207 54.207 56.380 -2.173 RESID 206 (K): CB 31.130 31.130 32.932 -1.802 RESID 206 (K): H 8.510 8.510 7.826 0.684 RESID 207 (V): N 123.120 123.120 125.638 -2.518 RESID 207 (V): C 177.560 177.560 175.712 1.848 RESID 207 (V): CA 62.691 62.691 62.447 0.244 RESID 207 (V): CB 30.300 30.300 31.887 -1.587 RESID 207 (V): H 9.106 9.106 8.504 0.602 RESID 208 (V): N 120.501 120.501 127.661 -7.160 RESID 208 (V): C 175.408 175.408 176.379 -0.971 RESID 208 (V): CA 60.500 60.500 62.720 -2.220 RESID 208 (V): CB 30.010 30.010 32.098 -2.088 RESID 208 (V): H 9.038 9.038 8.580 0.458 RESID 209 (G): N 104.406 104.406 105.018 -0.612 RESID 209 (G): C 170.504 170.504 172.018 -1.514 RESID 209 (G): CA 45.074 45.074 45.391 -0.316 RESID 209 (G): H 7.552 7.552 8.044 -0.492 RESID 210 (L): N 116.749 116.749 119.703 -2.954 RESID 210 (L): C 176.866 176.866 175.847 1.019 RESID 210 (L): CA 53.477 53.477 53.016 0.461 RESID 210 (L): CB 44.237 44.237 46.894 -2.657 RESID 210 (L): H 9.315 9.315 8.220 1.095 RESID 211 (Y): N 121.034 121.034 121.597 -0.563 RESID 211 (Y): C 175.398 175.398 175.414 -0.016 RESID 211 (Y): CA 58.441 58.441 59.508 -1.067 RESID 211 (Y): CB 41.028 41.028 38.845 2.183 RESID 211 (Y): H 8.805 8.805 8.409 0.396 RESID 212 (G): N 112.831 112.831 115.449 -2.618 RESID 212 (G): C 172.822 172.822 172.516 0.306 RESID 212 (G): CA 46.525 46.525 43.068 3.457 RESID 212 (G): H 8.115 8.115 7.962 0.153 RESID 213 (N): N 122.619 122.619 118.647 3.972 RESID 213 (N): C 174.870 174.870 175.198 -0.328 RESID 213 (N): CA 52.940 52.940 53.336 -0.396 RESID 213 (N): CB 40.948 40.948 37.785 3.163 RESID 213 (N): H 9.511 9.511 8.309 1.202 RESID 214 (G): N 112.816 112.816 111.241 1.575 RESID 214 (G): C 172.019 172.019 171.918 0.101 RESID 214 (G): CA 46.870 46.870 44.477 2.393 RESID 214 (G): H 7.869 7.869 7.586 0.283 RESID 215 (V): N 111.633 111.633 117.253 -5.620 RESID 215 (V): C 172.625 172.625 173.504 -0.879 RESID 215 (V): CA 58.982 58.982 59.657 -0.676 RESID 215 (V): CB 35.635 35.635 34.562 1.073 RESID 215 (V): H 8.410 8.410 8.322 0.088 RESID 216 (V): N 118.114 118.114 116.807 1.307 RESID 216 (V): C 178.148 178.148 174.902 3.246 RESID 216 (V): CA 60.523 60.523 60.607 -0.084 RESID 216 (V): CB 32.628 32.628 32.916 -0.288 RESID 216 (V): H 7.798 7.798 8.326 -0.528 RESID 217 (T): N 117.850 117.850 119.892 -2.042 RESID 217 (T): C 177.924 177.924 175.191 2.733 RESID 217 (T): CA 61.389 61.389 60.819 0.570 RESID 217 (T): CB 70.852 70.852 70.958 -0.106 RESID 217 (T): H 8.992 8.992 8.518 0.474 RESID 219 (S): N 111.213 111.213 114.772 -3.559 RESID 219 (S): C 175.554 175.554 175.054 0.500 RESID 219 (S): CA 58.476 58.476 58.000 0.476 RESID 219 (S): CB 63.385 63.385 63.725 -0.340 RESID 219 (S): H 7.938 7.938 8.140 -0.202 RESID 220 (G): N 110.719 110.719 109.009 1.710 RESID 220 (G): C 174.196 174.196 174.407 -0.211 RESID 220 (G): CA 44.906 44.906 45.189 -0.283 RESID 220 (G): H 8.123 8.123 7.801 0.322 RESID 221 (A): N 123.931 123.931 122.890 1.041 RESID 221 (A): C 176.548 176.548 176.700 -0.152 RESID 221 (A): CA 51.770 51.770 51.379 0.391 RESID 221 (A): CB 18.488 18.488 20.329 -1.841 RESID 221 (A): H 7.268 7.268 7.643 -0.375 RESID 222 (Y): N 122.796 122.796 128.481 -5.685 RESID 222 (Y): C 175.036 175.036 173.750 1.286 RESID 222 (Y): CA 58.043 58.043 58.392 -0.349 RESID 222 (Y): CB 39.754 39.754 38.081 1.673 RESID 222 (Y): H 8.162 8.162 8.378 -0.216 RESID 223 (V): N 125.985 125.985 130.175 -4.190 RESID 223 (V): C 175.171 175.171 174.704 0.467 RESID 223 (V): CA 60.198 60.198 61.051 -0.853 RESID 223 (V): CB 33.258 33.258 33.761 -0.503 RESID 223 (V): H 7.957 7.957 8.497 -0.540 RESID 224 (S): N 117.035 117.035 122.056 -5.021 RESID 224 (S): C 176.078 176.078 172.996 3.082 RESID 224 (S): CA 55.947 55.947 55.856 0.091 RESID 224 (S): CB 66.563 66.563 66.894 -0.331 RESID 224 (S): H 8.507 8.507 8.084 0.423 RESID 225 (A): N 129.675 129.675 122.977 6.698 RESID 225 (A): C 180.182 180.182 176.147 4.035 RESID 225 (A): CA 53.348 53.348 52.220 1.128 RESID 225 (A): CB 18.736 18.736 19.480 -0.744 RESID 225 (A): H 9.539 9.539 8.192 1.347 RESID 226 (I): N 122.435 122.435 121.096 1.339 RESID 226 (I): C 174.938 174.938 175.232 -0.294 RESID 226 (I): CA 62.123 62.123 60.412 1.711 RESID 226 (I): CB 35.317 35.317 37.731 -2.414 RESID 226 (I): H 7.868 7.868 8.263 -0.395 RESID 227 (A): N 130.323 130.323 131.402 -1.079 RESID 227 (A): C 175.445 175.445 176.067 -0.622 RESID 227 (A): CA 53.407 53.407 51.544 1.863 RESID 227 (A): CB 20.555 20.555 20.210 0.345 RESID 227 (A): H 7.464 7.464 8.483 -1.019 RESID 228 (Q): N 124.539 124.539 119.476 5.063 RESID 228 (Q): C 174.675 174.675 175.223 -0.548 RESID 228 (Q): CA 53.260 53.260 53.871 -0.611 RESID 228 (Q): CB 33.316 33.316 32.761 0.555 RESID 228 (Q): H 8.308 8.308 8.219 0.089 RESID 229 (T): N 118.345 118.345 114.441 3.904 RESID 229 (T): C 172.612 172.612 174.191 -1.579 RESID 229 (T): CA 59.803 59.803 61.468 -1.665 RESID 229 (T): CB 70.192 70.192 69.306 0.886 RESID 229 (T): H 8.040 8.040 8.369 -0.329 RESID 230 (E): N 121.363 121.363 126.359 -4.996 RESID 230 (E): C 176.736 176.736 174.868 1.868 RESID 230 (E): CA 57.048 57.048 55.789 1.259 RESID 230 (E): CB 29.811 29.811 32.665 -2.854 RESID 230 (E): H 7.787 7.787 8.922 -1.135 RESID 231 (K): N 122.827 122.827 124.271 -1.444 RESID 231 (K): C 177.532 177.532 175.680 1.852 RESID 231 (K): CA 56.806 56.806 56.936 -0.130 RESID 231 (K): CB 32.285 32.285 33.562 -1.277 RESID 231 (K): H 8.340 8.340 8.699 -0.359 RESID 232 (S): N 120.023 120.023 116.292 3.731 RESID 232 (S): C 175.224 175.224 174.412 0.812 RESID 232 (S): CA 58.221 58.221 57.903 0.318 RESID 232 (S): CB 63.872 63.872 64.542 -0.670 RESID 232 (S): H 8.784 8.784 8.049 0.735 RESID 233 (I): N 123.262 123.262 122.269 0.993 RESID 233 (I): C 176.907 176.907 175.753 1.154 RESID 233 (I): CA 61.030 61.030 61.349 -0.319 RESID 233 (I): CB 38.409 38.409 38.776 -0.367 RESID 233 (I): H 8.299 8.299 7.917 0.382 RESID 234 (E): N 124.479 124.479 120.778 3.701 RESID 234 (E): C 176.583 176.583 175.931 0.652 RESID 234 (E): CA 56.342 56.342 57.527 -1.185 RESID 234 (E): CB 30.060 30.060 28.577 1.483 RESID 234 (E): H 8.386 8.386 8.275 0.111 RESID 235 (D): N 121.753 121.753 121.955 -0.202 RESID 235 (D): C 176.217 176.217 176.176 0.041 RESID 235 (D): CA 54.345 54.345 54.098 0.247 RESID 235 (D): CB 41.157 41.157 41.371 -0.214 RESID 235 (D): H 8.365 8.365 8.440 -0.075 RESID 236 (N): N 119.728 119.728 120.051 -0.323 RESID 236 (N): C 173.890 173.890 173.739 0.151 RESID 236 (N): CA 51.358 51.358 52.358 -1.000 RESID 236 (N): CB 38.745 38.745 38.839 -0.094 RESID 236 (N): H 8.412 8.412 8.296 0.116 RESID 237 (P): C 177.574 177.574 176.175 1.399 RESID 237 (P): CA 63.402 63.402 63.614 -0.212 RESID 237 (P): CB 31.773 31.773 32.097 -0.324 RESID 238 (E): N 120.296 120.296 120.030 0.266 RESID 238 (E): C 177.073 177.073 174.945 2.128 RESID 238 (E): CA 56.671 56.671 56.854 -0.183 RESID 238 (E): CB 29.638 29.638 28.956 0.683 RESID 238 (E): H 8.400 8.400 8.529 -0.129 RESID 239 (I): N 121.545 121.545 119.564 1.981 RESID 239 (I): C 175.973 175.973 176.096 -0.123 RESID 239 (I): CA 61.147 61.147 61.170 -0.023 RESID 239 (I): CB 38.523 38.523 38.566 -0.043 RESID 239 (I): H 8.029 8.029 8.052 -0.023 N HA C CA CB H RESID 3 (A): -3.008 ----- 1.602 -1.885 1.409 -0.309 RESID 4 (A): 2.792 ----- 2.034 0.873 0.337 0.666 RESID 5 (D): 2.560 ----- 0.940 0.758 -0.307 0.640 RESID 6 (L): -1.574 ----- 1.168 -0.477 1.830 0.976 RESID 7 (E): -2.224 ----- 0.749 -0.592 1.839 0.561 RESID 8 (L): -3.403 ----- 2.778 0.031 0.245 -0.033 RESID 9 (E): -2.231 ----- 1.082 1.137 0.471 0.113 RESID 10 (R): 5.806 ----- 0.817 2.932 -0.753 1.252 RESID 11 (A): -3.436 ----- 0.343 -0.672 3.055 0.408 RESID 12 (A): -3.741 ----- 1.382 0.785 1.686 -0.172 RESID 13 (D): 1.149 ----- 0.475 0.498 -0.883 0.126 RESID 14 (V): -1.159 ----- -0.344 0.162 -0.530 0.562 RESID 15 (K): 0.797 ----- -0.693 0.322 -0.032 -0.473 RESID 16 (W): 1.347 ----- 0.657 -0.979 -0.767 0.296 RESID 17 (E): 7.374 ----- 0.961 0.083 -2.148 1.229 RESID 18 (D): 3.960 ----- 1.255 1.099 0.874 0.386 RESID 19 (Q): 0.511 ----- -0.663 -0.493 -0.632 1.148 RESID 20 (A): 0.607 ----- 0.857 -0.902 1.595 0.246 RESID 21 (E): -3.712 ----- -0.618 1.567 -1.560 -0.099 RESID 22 (I): -0.895 ----- 1.669 -0.376 2.765 -0.458 RESID 23 (S): -1.647 ----- 4.336 -1.047 -0.170 0.526 RESID 24 (G): -1.269 ----- -0.757 0.390 ----- 0.774 RESID 25 (S): 1.501 ----- -0.972 -1.027 2.459 -0.643 RESID 26 (S): -6.157 ----- -1.270 -3.487 0.318 0.451 RESID 27 (P): ----- ----- -1.083 0.416 0.049 ----- RESID 28 (I): -1.578 ----- 0.093 0.215 1.829 -0.074 RESID 29 (L): -1.943 ----- 0.407 0.287 0.869 0.793 RESID 30 (S): 2.756 ----- ----- 1.204 -0.547 0.395 RESID 31 (I): -7.249 ----- 1.660 -1.564 0.626 -0.251 RESID 32 (T): -4.603 ----- -0.367 -0.540 1.323 0.697 RESID 33 (I): -3.754 ----- 1.123 1.504 3.390 -0.103 RESID 34 (S): 1.044 ----- 0.633 1.158 0.157 0.627 RESID 35 (E): -6.984 ----- 0.023 1.510 -0.640 -0.082 RESID 36 (D): -4.527 ----- -0.211 -1.818 -1.093 -0.203 RESID 37 (G): -1.178 ----- 1.298 1.792 ----- 0.037 RESID 38 (S): 1.243 ----- 1.503 1.370 -1.904 -0.018 RESID 39 (M): 7.268 ----- 1.185 1.169 -1.086 0.630 RESID 40 (S): 0.031 ----- 1.169 -0.355 0.032 -0.393 RESID 41 (I): 2.617 ----- 0.792 2.611 -1.066 0.355 RESID 42 (K): 1.281 ----- 1.163 -0.383 1.562 0.029 RESID 46 (E): ----- ----- ----- ----- ----- -0.036 RESID 47 (E): 1.480 ----- 2.465 -0.365 -0.136 -0.255 RESID 48 (Q): -0.600 ----- 2.757 0.581 -3.500 -0.279 RESID 49 (T): -4.530 ----- 1.994 -0.642 1.268 -0.174 RESID 50 (L): 1.028 ----- 3.034 2.543 -0.550 0.559 RESID 51 (G): -0.489 ----- 1.426 0.376 ----- 0.651 RESID 54 (G): ----- ----- 0.590 -0.350 ----- ----- RESID 55 (S): -1.214 ----- 2.534 -0.367 1.679 0.219 RESID 56 (G): 2.519 ----- 1.805 0.365 ----- 1.070 RESID 59 (G): ----- ----- -0.416 -0.348 ----- ----- RESID 60 (E): -1.078 ----- -0.133 0.186 0.062 0.452 RESID 61 (F): 5.512 ----- 1.219 -1.408 1.859 0.461 RESID 62 (A): 9.599 ----- -0.723 -0.167 1.367 -0.005 RESID 63 (G): 0.796 ----- 0.058 -1.879 ----- -0.670 RESID 64 (V): -0.778 ----- 1.506 1.427 1.090 -0.069 RESID 65 (L): 3.824 ----- 0.354 -1.907 -0.323 0.075 RESID 66 (W): 3.549 ----- 2.152 0.750 -1.617 0.138 RESID 67 (D): 1.423 ----- 1.925 -0.292 -0.837 -0.251 RESID 68 (V): -0.259 ----- 2.162 1.836 -2.167 -0.219 RESID 69 (P): ----- ----- 1.087 1.223 -0.296 ----- RESID 70 (S): -3.416 ----- -0.846 -0.584 1.079 0.049 RESID 73 (P): ----- ----- 2.027 -0.194 0.805 ----- RESID 74 (V): 0.940 ----- 1.396 0.498 -1.177 0.508 RESID 75 (G): 3.285 ----- 0.588 -0.252 ----- 0.616 RESID 76 (K): -0.427 ----- 2.189 0.521 -0.604 0.075 RESID 77 (A): 3.917 ----- 1.824 0.923 -0.319 -0.059 RESID 81 (D): 1.045 ----- 2.433 0.416 -0.369 0.107 RESID 82 (G): -1.413 ----- -0.392 0.527 ----- 0.389 RESID 83 (A): -1.246 ----- 0.786 -0.797 0.457 1.403 RESID 84 (Y): -2.663 ----- -0.727 0.283 2.546 0.721 RESID 85 (R): -4.272 ----- 0.112 1.415 1.585 0.269 RESID 86 (I): 5.020 ----- 2.059 1.447 -3.641 0.208 RESID 87 (K): 2.039 ----- 0.329 0.093 -0.717 0.667 RESID 88 (Q): -3.368 ----- 2.250 0.679 -0.981 0.666 RESID 89 (K): 7.325 ----- 0.830 1.960 0.133 1.131 RESID 90 (G): 6.219 ----- 1.906 -0.681 ----- -0.338 RESID 91 (I): 2.428 ----- 0.847 -6.080 0.682 0.351 RESID 92 (L): -2.509 ----- 0.536 -0.287 -3.232 -0.104 RESID 93 (G): 0.306 ----- 1.961 -0.745 ----- -0.431 RESID 94 (Y): 0.998 ----- 4.176 0.903 1.147 0.233 RESID 95 (S): 2.936 ----- 1.875 1.331 -0.530 0.709 RESID 96 (Q): 5.603 ----- ----- 0.042 -0.833 0.606 RESID 97 (I): 1.700 ----- -0.218 0.233 -1.582 0.013 RESID 98 (G): -0.190 ----- -0.665 3.257 ----- -0.220 RESID 99 (A): 2.450 ----- 0.086 0.436 1.492 0.912 RESID 100 (G): -6.510 ----- 0.943 2.838 ----- 0.082 RESID 101 (V): -11.699 ----- 0.710 -1.293 5.537 -0.062 RESID 102 (Y): 3.118 ----- 2.077 -0.278 1.965 1.078 RESID 103 (K): 1.108 ----- -0.425 2.110 0.532 0.364 RESID 104 (E): 2.295 ----- 0.860 -0.946 0.113 -0.281 RESID 105 (G): 0.484 ----- 0.414 0.687 ----- -0.070 RESID 106 (T): 3.452 ----- 0.887 1.253 0.777 0.135 RESID 107 (F): 2.038 ----- -0.388 0.087 -0.636 0.823 RESID 108 (H): -0.659 ----- 0.193 0.783 -1.693 -0.041 RESID 109 (T): -0.206 ----- 0.587 1.057 -2.900 -0.136 RESID 110 (M): -2.895 ----- 1.395 1.034 1.129 -0.206 RESID 111 (W): 2.894 ----- 0.365 0.733 -4.510 -1.002 RESID 112 (H): -6.576 ----- -1.023 -0.105 0.090 0.358 RESID 113 (V): 4.986 ----- 0.510 1.318 -0.697 -0.650 RESID 114 (T): -13.001 ----- ----- -0.246 -1.329 -1.200 RESID 115 (R): -1.732 ----- 0.232 0.935 2.949 0.333 RESID 116 (G): -5.778 ----- -0.087 0.398 ----- -0.428 RESID 117 (A): -1.844 ----- 2.520 1.470 -2.131 -0.220 RESID 118 (V): 0.722 ----- -0.443 -4.308 -0.596 0.541 RESID 119 (L): -3.841 ----- 0.551 -1.087 1.338 -0.212 RESID 120 (M): 3.711 -0.688 ----- ----- -21.756 -0.539 RESID 121 (H): 0.502 ----- 0.389 0.651 0.404 0.365 RESID 122 (K): 1.122 ----- 1.142 0.436 -0.434 0.589 RESID 123 (G): 1.919 ----- 0.088 0.503 ----- 0.273 RESID 124 (K): -1.075 ----- -0.225 -0.601 1.054 0.263 RESID 125 (R): -1.760 ----- 1.436 0.147 0.272 -0.043 RESID 126 (I): 2.912 ----- 2.050 1.263 -3.553 0.924 RESID 127 (E): -2.767 ----- 0.917 2.426 -0.889 0.024 RESID 129 (S): ----- ----- 0.080 0.007 0.839 ----- RESID 130 (W): 1.614 ----- -0.284 0.225 -2.821 -0.365 RESID 131 (A): -1.017 ----- 0.768 -0.281 1.622 -0.292 RESID 132 (D): -6.112 ----- 0.833 0.269 -0.044 -1.298 RESID 133 (V): 1.733 ----- 0.426 1.155 -0.515 0.144 RESID 134 (K): 0.683 ----- 0.705 1.266 -0.707 0.108 RESID 135 (K): -1.321 ----- 0.854 1.113 0.840 -0.613 RESID 136 (D): -0.333 ----- 0.803 -0.767 -2.204 0.164 RESID 137 (L): -1.102 ----- -0.414 0.274 1.225 -0.433 RESID 138 (I): -6.000 ----- -2.738 0.334 0.598 -0.235 RESID 139 (S): 3.827 ----- 1.883 -0.290 1.224 1.025 RESID 140 (Y): -1.997 ----- 1.390 -0.043 -0.635 0.971 RESID 141 (G): -0.846 ----- -0.082 1.455 ----- -0.232 RESID 142 (G): -2.377 ----- -0.168 -0.940 ----- -0.439 RESID 143 (G): -4.499 ----- -0.222 -1.362 ----- 0.189 RESID 144 (W): -6.858 ----- 5.200 3.641 0.306 -0.206 RESID 145 (K): 2.706 ----- 4.064 -1.671 0.478 3.859 RESID 146 (L): -4.607 ----- 1.297 -0.058 -4.625 -2.376 RESID 147 (E): 4.726 ----- 2.475 -0.385 1.558 1.575 RESID 148 (G): 0.959 ----- 1.238 2.799 ----- 0.070 RESID 149 (E): 7.829 ----- 0.563 -0.195 -1.726 0.490 RESID 150 (W): 5.130 ----- -0.154 1.884 -1.928 0.714 RESID 151 (K): 0.004 ----- -1.818 -0.798 0.008 -0.777 RESID 152 (E): -5.500 ----- 1.663 0.642 0.652 -0.527 RESID 153 (G): -0.068 ----- 1.117 0.383 ----- -0.396 RESID 154 (E): -4.029 ----- 2.228 0.215 -0.121 0.142 RESID 155 (E): ----- ----- 0.468 2.143 3.301 ----- RESID 156 (V): -9.310 ----- 0.265 -0.688 1.715 0.379 RESID 157 (Q): -1.812 ----- 1.944 -0.023 -2.061 0.587 RESID 158 (V): -0.466 ----- 1.652 1.888 -4.367 0.140 RESID 159 (L): 2.744 ----- -2.324 -0.741 -1.347 0.061 RESID 160 (A): -4.139 ----- 2.171 1.768 -1.828 -0.652 RESID 161 (L): 3.231 ----- -1.032 -2.196 -2.148 -0.294 RESID 162 (E): -5.967 ----- 1.803 1.123 -0.648 -0.150 RESID 163 (P): ----- ----- 1.940 -0.181 0.035 ----- RESID 164 (G): -0.010 ----- -0.178 0.709 ----- 0.461 RESID 165 (K): -1.700 ----- 1.286 -0.128 0.081 -0.141 RESID 166 (N): 1.127 ----- 0.514 0.081 -0.853 0.241 RESID 167 (P): ----- ----- -0.811 0.438 -0.790 ----- RESID 168 (R): -0.776 ----- -2.004 1.806 2.707 -0.344 RESID 169 (A): -1.925 ----- 1.496 -1.498 0.446 -0.255 RESID 170 (V): -1.783 ----- 0.901 1.853 -1.425 -0.127 RESID 171 (Q): 1.098 ----- -0.155 -0.775 -0.459 0.469 RESID 172 (T): -2.612 ----- -0.877 -0.429 -0.925 0.110 RESID 173 (K): -0.318 ----- -0.567 0.076 -1.841 -0.530 RESID 174 (P): ----- ----- 2.267 ----- ----- ----- RESID 175 (G): -3.069 ----- 0.488 -0.225 ----- 0.042 RESID 176 (L): 2.286 ----- 1.669 0.189 1.792 0.247 RESID 177 (F): 0.959 ----- 2.359 -1.662 -1.438 0.893 RESID 178 (K): -2.279 ----- 1.132 -0.431 -2.581 0.314 RESID 179 (T): -2.512 ----- 1.350 -1.454 0.094 -0.487 RESID 180 (N): ----- ----- -0.266 -1.073 -1.135 ----- RESID 181 (A): 1.098 ----- 0.426 -1.476 0.131 0.079 RESID 182 (G): 2.577 ----- 2.477 -0.968 ----- -0.296 RESID 183 (T): 0.616 ----- 1.933 -0.732 -0.234 0.622 RESID 184 (I): -2.682 ----- 1.380 0.329 2.873 0.535 RESID 185 (G): -1.615 ----- -0.332 2.421 ----- 0.642 RESID 186 (A): -3.640 ----- 1.038 -0.973 -1.453 -1.221 RESID 187 (V): -3.070 ----- 1.093 -3.271 1.032 1.313 RESID 188 (S): 1.386 ----- 1.419 -3.079 -0.431 1.419 RESID 189 (L): -9.793 ----- 1.634 -0.778 0.621 -1.529 RESID 190 (D): 0.707 ----- 0.139 -1.182 0.189 0.650 RESID 191 (F): 0.481 ----- 1.287 -1.929 -0.350 -0.725 RESID 192 (S): -3.834 ----- ----- 0.084 1.008 2.094 RESID 194 (G): ----- ----- 2.990 0.634 ----- ----- RESID 195 (T): 5.238 ----- 1.189 3.735 -0.989 4.358 RESID 196 (S): 7.706 ----- -1.811 0.238 5.531 4.327 RESID 197 (G): -1.375 ----- -1.470 -0.195 ----- 2.129 RESID 198 (S): -3.702 ----- ----- 1.155 -1.647 0.604 RESID 199 (P): ----- ----- -1.733 0.280 -0.072 ----- RESID 200 (I): -6.314 ----- 1.087 -0.869 0.092 0.315 RESID 201 (I): -0.863 ----- 1.148 1.254 0.958 1.215 RESID 202 (D): 2.787 ----- 2.296 0.231 -1.479 0.623 RESID 203 (K): -5.039 ----- 1.107 -0.800 -0.799 -0.635 RESID 204 (K): 1.008 ----- 0.767 -0.570 -1.631 -0.128 RESID 205 (G): 4.289 ----- 0.660 0.994 ----- 1.142 RESID 206 (K): -0.869 ----- 0.395 -2.173 -1.802 0.684 RESID 207 (V): -2.518 ----- 1.848 0.244 -1.587 0.602 RESID 208 (V): -7.160 ----- -0.971 -2.220 -2.088 0.458 RESID 209 (G): -0.612 ----- -1.514 -0.316 ----- -0.492 RESID 210 (L): -2.954 ----- 1.019 0.461 -2.657 1.095 RESID 211 (Y): -0.563 ----- -0.016 -1.067 2.183 0.396 RESID 212 (G): -2.618 ----- 0.306 3.457 ----- 0.153 RESID 213 (N): 3.972 ----- -0.328 -0.396 3.163 1.202 RESID 214 (G): 1.575 ----- 0.101 2.393 ----- 0.283 RESID 215 (V): -5.620 ----- -0.879 -0.676 1.073 0.088 RESID 216 (V): 1.307 ----- 3.246 -0.084 -0.288 -0.528 RESID 217 (T): -2.042 ----- 2.733 0.570 -0.106 0.474 RESID 219 (S): -3.559 ----- 0.500 0.476 -0.340 -0.202 RESID 220 (G): 1.710 ----- -0.211 -0.283 ----- 0.322 RESID 221 (A): 1.041 ----- -0.152 0.391 -1.841 -0.375 RESID 222 (Y): -5.685 ----- 1.286 -0.349 1.673 -0.216 RESID 223 (V): -4.190 ----- 0.467 -0.853 -0.503 -0.540 RESID 224 (S): -5.021 ----- 3.082 0.091 -0.331 0.423 RESID 225 (A): 6.698 ----- 4.035 1.128 -0.744 1.347 RESID 226 (I): 1.339 ----- -0.294 1.711 -2.414 -0.395 RESID 227 (A): -1.079 ----- -0.622 1.863 0.345 -1.019 RESID 228 (Q): 5.063 ----- -0.548 -0.611 0.555 0.089 RESID 229 (T): 3.904 ----- -1.579 -1.665 0.886 -0.329 RESID 230 (E): -4.996 ----- 1.868 1.259 -2.854 -1.135 RESID 231 (K): -1.444 ----- 1.852 -0.130 -1.277 -0.359 RESID 232 (S): 3.731 ----- 0.812 0.318 -0.670 0.735 RESID 233 (I): 0.993 ----- 1.154 -0.319 -0.367 0.382 RESID 234 (E): 3.701 ----- 0.652 -1.185 1.483 0.111 RESID 235 (D): -0.202 ----- 0.041 0.247 -0.214 -0.075 RESID 236 (N): -0.323 ----- 0.151 -1.000 -0.094 0.116 RESID 237 (P): ----- ----- 1.399 -0.212 -0.324 ----- RESID 238 (E): 0.266 ----- 2.128 -0.183 0.683 -0.129 RESID 239 (I): 1.981 ----- -0.123 -0.023 -0.043 -0.023 DATA CS_STAT_INFO N RMS: 3.664 ppm Count: 207 Average Difference: 0.368 +/- 3.654 ppm DATA CS_STAT_INFO HA RMS: 0.688 ppm Count: 1 Average Difference: 0.688 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.479 ppm Count: 216 Average Difference: -0.800 +/- 1.247 ppm DATA CS_STAT_INFO CA RMS: 1.320 ppm Count: 220 Average Difference: -0.140 +/- 1.316 ppm DATA CS_STAT_INFO CB RMS: 2.267 ppm Count: 189 Average Difference: 0.218 +/- 2.263 ppm DATA CS_STAT_INFO HN RMS: 0.804 ppm Count: 208 Average Difference: -0.215 +/- 0.777 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): C 174.818 174.818 173.627 1.191 RESID 2 (S): CA 58.418 58.418 58.080 0.338 RESID 2 (S): CB 64.052 64.052 62.980 1.072 RESID 3 (A): N 125.940 125.940 123.204 2.736 RESID 3 (A): C 177.844 177.844 176.317 1.527 RESID 3 (A): CA 52.489 52.489 51.632 0.857 RESID 3 (A): CB 19.149 19.149 20.352 -1.203 RESID 3 (A): H 8.433 8.433 8.062 0.371 RESID 4 (A): N 123.556 123.556 118.628 4.928 RESID 4 (A): C 177.920 177.920 175.047 2.873 RESID 4 (A): CA 52.100 52.100 52.714 -0.614 RESID 4 (A): CB 19.383 19.383 20.328 -0.945 RESID 4 (A): H 8.263 8.263 8.712 -0.449 RESID 5 (D): N 120.523 120.523 118.818 1.705 RESID 5 (D): C 176.127 176.127 174.552 1.575 RESID 5 (D): CA 54.679 54.679 53.601 1.078 RESID 5 (D): CB 41.618 41.618 41.319 0.299 RESID 5 (D): H 8.261 8.261 8.013 0.248 RESID 6 (L): N 121.097 121.097 123.009 -1.912 RESID 6 (L): C 176.291 176.291 174.581 1.710 RESID 6 (L): CA 54.140 54.140 54.484 -0.344 RESID 6 (L): CB 43.298 43.298 42.355 0.943 RESID 6 (L): H 8.283 8.283 7.856 0.427 RESID 7 (E): N 121.518 121.518 122.499 -0.981 RESID 7 (E): C 176.537 176.537 175.865 0.672 RESID 7 (E): CA 54.411 54.411 53.898 0.513 RESID 7 (E): CB 33.355 33.355 31.436 1.919 RESID 7 (E): H 9.137 9.137 8.422 0.715 RESID 8 (L): N 117.214 117.214 120.456 -3.242 RESID 8 (L): C 178.166 178.166 175.844 2.322 RESID 8 (L): CA 53.556 53.556 53.267 0.289 RESID 8 (L): CB 44.193 44.193 44.056 0.137 RESID 8 (L): H 8.295 8.295 8.300 -0.005 RESID 9 (E): N 120.924 120.924 120.651 0.273 RESID 9 (E): C 175.277 175.277 174.900 0.377 RESID 9 (E): CA 55.153 55.153 54.328 0.825 RESID 9 (E): CB 34.328 34.328 34.320 0.008 RESID 9 (E): H 8.667 8.667 8.806 -0.139 RESID 10 (R): N 132.313 132.313 125.266 7.047 RESID 10 (R): C 175.970 175.970 175.065 0.905 RESID 10 (R): CA 59.205 59.205 57.235 1.970 RESID 10 (R): CB 28.592 28.592 30.259 -1.667 RESID 10 (R): H 9.451 9.451 8.562 0.889 RESID 11 (A): N 126.988 126.988 125.979 1.009 RESID 11 (A): C 177.051 177.051 176.035 1.016 RESID 11 (A): CA 52.299 52.299 52.250 0.049 RESID 11 (A): CB 23.608 23.608 21.803 1.805 RESID 11 (A): H 9.053 9.053 8.386 0.667 RESID 12 (A): N 116.145 116.145 119.875 -3.730 RESID 12 (A): C 175.963 175.963 175.042 0.921 RESID 12 (A): CA 51.944 51.944 51.744 0.200 RESID 12 (A): CB 22.415 22.415 20.381 2.034 RESID 12 (A): H 7.662 7.662 7.678 -0.016 RESID 13 (D): N 119.698 119.698 119.030 0.668 RESID 13 (D): C 176.304 176.304 175.799 0.505 RESID 13 (D): CA 54.141 54.141 54.069 0.072 RESID 13 (D): CB 41.541 41.541 43.017 -1.476 RESID 13 (D): H 8.554 8.554 8.532 0.022 RESID 14 (V): N 121.604 121.604 122.987 -1.383 RESID 14 (V): C 174.782 174.782 175.462 -0.680 RESID 14 (V): CA 63.357 63.357 63.183 0.174 RESID 14 (V): CB 29.899 29.899 30.761 -0.862 RESID 14 (V): H 8.957 8.957 8.647 0.310 RESID 15 (K): N 124.201 124.201 124.590 -0.389 RESID 15 (K): C 173.508 173.508 174.832 -1.324 RESID 15 (K): CA 54.779 54.779 54.547 0.232 RESID 15 (K): CB 34.011 34.011 36.483 -2.472 RESID 15 (K): H 6.963 6.963 7.725 -0.762 RESID 16 (W): N 123.000 123.000 123.993 -0.993 RESID 16 (W): C 176.334 176.334 175.510 0.824 RESID 16 (W): CA 57.322 57.322 57.810 -0.488 RESID 16 (W): CB 29.141 29.141 29.564 -0.423 RESID 16 (W): H 8.820 8.820 8.766 0.054 RESID 17 (E): N 132.074 132.074 127.628 4.446 RESID 17 (E): C 176.750 176.750 175.999 0.751 RESID 17 (E): CA 54.573 54.573 55.143 -0.570 RESID 17 (E): CB 30.077 30.077 31.952 -1.875 RESID 17 (E): H 9.214 9.214 8.223 0.991 RESID 18 (D): N 126.592 126.592 122.256 4.336 RESID 18 (D): C 177.312 177.312 177.062 0.250 RESID 18 (D): CA 56.970 56.970 55.550 1.420 RESID 18 (D): CB 41.184 41.184 40.140 1.044 RESID 18 (D): H 8.734 8.734 8.413 0.321 RESID 19 (Q): N 117.887 117.887 119.167 -1.280 RESID 19 (Q): C 175.210 175.210 174.701 0.509 RESID 19 (Q): CA 55.079 55.079 54.514 0.565 RESID 19 (Q): CB 27.577 27.577 26.842 0.735 RESID 19 (Q): H 8.751 8.751 7.987 0.764 RESID 20 (A): N 123.133 123.133 123.875 -0.742 RESID 20 (A): C 177.872 177.872 177.138 0.734 RESID 20 (A): CA 51.939 51.939 51.830 0.110 RESID 20 (A): CB 20.176 20.176 18.828 1.349 RESID 20 (A): H 7.358 7.358 7.612 -0.255 RESID 21 (E): N 121.158 121.158 125.373 -4.215 RESID 21 (E): C 174.814 174.814 175.202 -0.388 RESID 21 (E): CA 56.439 56.439 54.647 1.792 RESID 21 (E): CB 30.540 30.540 29.896 0.644 RESID 21 (E): H 8.068 8.068 8.166 -0.098 RESID 22 (I): N 123.532 123.532 129.301 -5.769 RESID 22 (I): C 177.749 177.749 175.953 1.796 RESID 22 (I): CA 59.762 59.762 61.480 -1.718 RESID 22 (I): CB 38.823 38.823 37.716 1.107 RESID 22 (I): H 8.253 8.253 8.401 -0.148 RESID 23 (S): N 120.415 120.415 122.944 -2.529 RESID 23 (S): C 178.931 178.931 173.423 5.508 RESID 23 (S): CA 57.297 57.297 58.127 -0.830 RESID 23 (S): CB 65.028 65.028 64.713 0.315 RESID 23 (S): H 8.826 8.826 8.195 0.631 RESID 24 (G): N 109.637 109.637 111.496 -1.859 RESID 24 (G): C 173.968 173.968 173.685 0.283 RESID 24 (G): CA 44.986 44.986 45.741 -0.755 RESID 24 (G): H 8.344 8.344 7.899 0.445 RESID 25 (S): N 114.322 114.322 115.398 -1.076 RESID 25 (S): C 173.083 173.083 174.106 -1.023 RESID 25 (S): CA 57.817 57.817 58.802 -0.985 RESID 25 (S): CB 64.378 64.378 62.473 1.905 RESID 25 (S): H 7.512 7.512 8.453 -0.941 RESID 26 (S): N 112.681 112.681 118.665 -5.984 RESID 26 (S): C 172.520 172.520 174.514 -1.994 RESID 26 (S): CA 54.532 54.532 57.449 -2.917 RESID 26 (S): CB 63.513 63.513 63.048 0.465 RESID 26 (S): H 8.390 8.390 8.017 0.373 RESID 27 (P): C 175.326 175.326 177.033 -1.707 RESID 27 (P): CA 62.891 62.891 64.821 -1.930 RESID 27 (P): CB 32.122 32.122 32.021 0.101 RESID 28 (I): N 117.805 117.805 115.865 1.940 RESID 28 (I): C 176.830 176.830 174.719 2.111 RESID 28 (I): CA 60.928 60.928 58.681 2.247 RESID 28 (I): CB 38.464 38.464 41.211 -2.747 RESID 28 (I): H 8.068 8.068 7.721 0.347 RESID 29 (L): N 126.813 126.813 128.070 -1.257 RESID 29 (L): C 176.201 176.201 174.816 1.385 RESID 29 (L): CA 53.655 53.655 53.480 0.175 RESID 29 (L): CB 46.154 46.154 46.082 0.072 RESID 29 (L): H 8.740 8.740 8.437 0.303 RESID 30 (S): N 118.818 118.818 118.076 0.742 RESID 30 (S): CA 58.364 58.364 57.785 0.579 RESID 30 (S): CB 63.522 63.522 63.608 -0.086 RESID 30 (S): H 8.920 8.920 8.395 0.525 RESID 31 (I): N 119.416 119.416 125.328 -5.912 RESID 31 (I): C 176.112 176.112 175.183 0.929 RESID 31 (I): CA 58.478 58.478 60.003 -1.525 RESID 31 (I): CB 42.961 42.961 41.943 1.018 RESID 31 (I): H 8.291 8.291 7.923 0.368 RESID 32 (T): N 115.858 115.858 124.187 -8.329 RESID 32 (T): C 173.764 173.764 173.633 0.131 RESID 32 (T): CA 60.786 60.786 61.487 -0.701 RESID 32 (T): CB 70.836 70.836 69.391 1.445 RESID 32 (T): H 8.908 8.908 8.649 0.259 RESID 33 (I): N 124.516 124.516 129.492 -4.976 RESID 33 (I): C 177.171 177.171 175.812 1.359 RESID 33 (I): CA 61.153 61.153 61.398 -0.245 RESID 33 (I): CB 39.260 39.260 37.696 1.564 RESID 33 (I): H 8.623 8.623 8.779 -0.156 RESID 34 (S): N 123.627 123.627 124.651 -1.024 RESID 34 (S): C 176.264 176.264 173.759 2.505 RESID 34 (S): CA 58.294 58.294 57.017 1.276 RESID 34 (S): CB 64.470 64.470 63.847 0.623 RESID 34 (S): H 8.832 8.832 8.482 0.350 RESID 35 (E): N 119.589 119.589 124.268 -4.679 RESID 35 (E): C 176.550 176.550 175.267 1.283 RESID 35 (E): CA 59.132 59.132 57.737 1.395 RESID 35 (E): CB 28.634 28.634 28.507 0.127 RESID 35 (E): H 8.838 8.838 9.389 -0.551 RESID 36 (D): N 114.406 114.406 112.314 2.092 RESID 36 (D): C 177.064 177.064 175.954 1.110 RESID 36 (D): CA 52.677 52.677 55.155 -2.478 RESID 36 (D): CB 39.890 39.890 39.024 0.866 RESID 36 (D): H 7.709 7.709 8.269 -0.560 RESID 37 (G): N 107.447 107.447 108.045 -0.598 RESID 37 (G): C 175.396 175.396 174.653 0.743 RESID 37 (G): CA 46.784 46.784 45.366 1.418 RESID 37 (G): H 8.064 8.064 7.949 0.115 RESID 38 (S): N 116.895 116.895 116.961 -0.066 RESID 38 (S): C 174.769 174.769 173.603 1.166 RESID 38 (S): CA 58.731 58.731 56.684 2.047 RESID 38 (S): CB 63.539 63.539 66.404 -2.865 RESID 38 (S): H 8.033 8.033 8.050 -0.017 RESID 39 (M): N 125.939 125.939 117.028 8.911 RESID 39 (M): C 176.098 176.098 175.329 0.769 RESID 39 (M): CA 55.144 55.144 54.230 0.915 RESID 39 (M): CB 34.528 34.528 36.441 -1.913 RESID 39 (M): H 9.170 9.170 8.719 0.451 RESID 40 (S): N 114.565 114.565 114.002 0.563 RESID 40 (S): C 173.430 173.430 172.010 1.420 RESID 40 (S): CA 57.071 57.071 57.724 -0.653 RESID 40 (S): CB 65.778 65.778 64.899 0.879 RESID 40 (S): H 8.443 8.443 8.758 -0.315 RESID 41 (I): N 124.144 124.144 121.197 2.947 RESID 41 (I): C 177.097 177.097 176.112 0.985 RESID 41 (I): CA 62.405 62.405 59.153 3.252 RESID 41 (I): CB 37.829 37.829 39.873 -2.044 RESID 41 (I): H 8.910 8.910 8.323 0.587 RESID 42 (K): N 129.562 129.562 125.754 3.808 RESID 42 (K): C 176.844 176.844 175.663 1.181 RESID 42 (K): CA 57.101 57.101 57.294 -0.193 RESID 42 (K): CB 32.713 32.713 31.281 1.432 RESID 42 (K): H 8.661 8.661 8.630 0.031 RESID 46 (E): H 8.296 8.296 8.940 -0.644 RESID 47 (E): N 122.151 122.151 116.810 5.341 RESID 47 (E): C 177.260 177.260 175.806 1.454 RESID 47 (E): CA 56.772 56.772 57.787 -1.015 RESID 47 (E): CB 29.912 29.912 28.503 1.409 RESID 47 (E): H 8.471 8.471 8.600 -0.129 RESID 48 (Q): N 121.644 121.644 115.590 6.054 RESID 48 (Q): C 176.917 176.917 174.484 2.433 RESID 48 (Q): CA 55.839 55.839 57.167 -1.328 RESID 48 (Q): CB 29.274 29.274 27.629 1.645 RESID 48 (Q): H 8.486 8.486 7.904 0.582 RESID 49 (T): N 115.991 115.991 112.699 3.292 RESID 49 (T): C 175.373 175.373 172.531 2.842 RESID 49 (T): CA 61.987 61.987 61.954 0.033 RESID 49 (T): CB 69.915 69.915 70.295 -0.380 RESID 49 (T): H 8.271 8.271 7.457 0.814 RESID 50 (L): N 124.864 124.864 124.705 0.159 RESID 50 (L): C 178.744 178.744 175.998 2.746 RESID 50 (L): CA 55.600 55.600 56.588 -0.988 RESID 50 (L): CB 41.789 41.789 43.792 -2.003 RESID 50 (L): H 8.387 8.387 8.672 -0.285 RESID 51 (G): N 109.791 109.791 108.572 1.219 RESID 51 (G): C 175.578 175.578 174.315 1.263 RESID 51 (G): CA 45.461 45.461 45.308 0.153 RESID 51 (G): H 8.442 8.442 8.402 0.040 RESID 54 (G): C 175.240 175.240 174.880 0.360 RESID 54 (G): CA 44.919 44.919 45.164 -0.245 RESID 55 (S): N 115.566 115.566 115.626 -0.060 RESID 55 (S): C 176.034 176.034 173.875 2.159 RESID 55 (S): CA 58.579 58.579 58.628 -0.049 RESID 55 (S): CB 63.944 63.944 62.492 1.452 RESID 55 (S): H 8.364 8.364 8.469 -0.105 RESID 56 (G): N 110.809 110.809 106.909 3.900 RESID 56 (G): C 175.569 175.569 174.273 1.296 RESID 56 (G): CA 45.599 45.599 44.642 0.957 RESID 56 (G): H 8.533 8.533 7.771 0.762 RESID 59 (G): C 174.320 174.320 173.596 0.724 RESID 59 (G): CA 45.298 45.298 45.173 0.125 RESID 60 (E): N 121.154 121.154 120.089 1.065 RESID 60 (E): C 177.130 177.130 176.719 0.411 RESID 60 (E): CA 56.817 56.817 56.207 0.610 RESID 60 (E): CB 29.884 29.884 30.250 -0.366 RESID 60 (E): H 8.309 8.309 7.893 0.416 RESID 61 (F): N 120.679 120.679 119.195 1.484 RESID 61 (F): C 176.283 176.283 175.564 0.719 RESID 61 (F): CA 57.649 57.649 58.917 -1.268 RESID 61 (F): CB 39.121 39.121 39.536 -0.415 RESID 61 (F): H 8.336 8.336 7.781 0.555 RESID 62 (A): N 126.042 126.042 121.533 4.509 RESID 62 (A): C 178.416 178.416 178.279 0.137 RESID 62 (A): CA 52.718 52.718 52.611 0.107 RESID 62 (A): CB 19.000 19.000 16.965 2.035 RESID 62 (A): H 8.117 8.117 8.449 -0.332 RESID 63 (G): N 107.177 107.177 105.704 1.473 RESID 63 (G): C 174.354 174.354 173.767 0.587 RESID 63 (G): CA 45.255 45.255 45.775 -0.520 RESID 63 (G): H 7.633 7.633 8.225 -0.592 RESID 64 (V): N 119.038 119.038 120.525 -1.487 RESID 64 (V): C 176.436 176.436 174.373 2.063 RESID 64 (V): CA 62.228 62.228 61.820 0.408 RESID 64 (V): CB 32.332 32.332 33.728 -1.396 RESID 64 (V): H 7.828 7.828 7.856 -0.028 RESID 65 (L): N 125.286 125.286 119.189 6.097 RESID 65 (L): C 177.003 177.003 174.766 2.237 RESID 65 (L): CA 54.757 54.757 55.361 -0.604 RESID 65 (L): CB 41.759 41.759 46.185 -4.426 RESID 65 (L): H 8.108 8.108 7.838 0.270 RESID 66 (W): N 121.659 121.659 122.107 -0.448 RESID 66 (W): C 176.126 176.126 174.153 1.973 RESID 66 (W): CA 56.961 56.961 54.464 2.497 RESID 66 (W): CB 29.776 29.776 28.640 1.136 RESID 66 (W): H 7.952 7.952 8.498 -0.546 RESID 67 (D): N 121.666 121.666 124.446 -2.780 RESID 67 (D): C 176.127 176.127 174.492 1.635 RESID 67 (D): CA 54.200 54.200 53.189 1.011 RESID 67 (D): CB 41.457 41.457 40.409 1.048 RESID 67 (D): H 8.266 8.266 8.199 0.067 RESID 68 (V): N 121.036 121.036 121.757 -0.721 RESID 68 (V): C 175.255 175.255 173.368 1.887 RESID 68 (V): CA 59.916 59.916 58.140 1.776 RESID 68 (V): CB 32.229 32.229 34.325 -2.096 RESID 68 (V): H 7.954 7.954 7.517 0.437 RESID 69 (P): C 177.494 177.494 176.209 1.285 RESID 69 (P): CA 63.246 63.246 62.721 0.525 RESID 69 (P): CB 31.634 31.634 32.308 -0.674 RESID 70 (S): N 117.420 117.420 121.794 -4.374 RESID 70 (S): C 172.881 172.881 172.961 -0.080 RESID 70 (S): CA 56.807 56.807 56.806 0.001 RESID 70 (S): CB 63.403 63.403 62.488 0.915 RESID 70 (S): H 8.402 8.402 8.188 0.214 RESID 73 (P): C 177.762 177.762 177.295 0.467 RESID 73 (P): CA 63.000 63.000 63.826 -0.826 RESID 73 (P): CB 31.595 31.595 32.149 -0.554 RESID 74 (V): N 119.837 119.837 113.775 6.062 RESID 74 (V): C 177.459 177.459 174.817 2.642 RESID 74 (V): CA 62.384 62.384 63.002 -0.618 RESID 74 (V): CB 32.410 32.410 31.877 0.533 RESID 74 (V): H 8.187 8.187 7.726 0.461 RESID 75 (G): N 112.072 112.072 110.924 1.148 RESID 75 (G): C 174.507 174.507 173.298 1.209 RESID 75 (G): CA 45.145 45.145 45.554 -0.409 RESID 75 (G): H 8.430 8.430 8.276 0.154 RESID 76 (K): N 121.004 121.004 123.520 -2.516 RESID 76 (K): C 177.041 177.041 174.452 2.589 RESID 76 (K): CA 56.142 56.142 56.544 -0.403 RESID 76 (K): CB 32.895 32.895 34.121 -1.226 RESID 76 (K): H 8.207 8.207 7.715 0.492 RESID 77 (A): N 124.982 124.982 123.957 1.025 RESID 77 (A): C 178.111 178.111 176.861 1.250 RESID 77 (A): CA 52.860 52.860 51.169 1.691 RESID 77 (A): CB 18.986 18.986 20.833 -1.847 RESID 77 (A): H 8.431 8.431 8.326 0.105 RESID 81 (D): N 119.416 119.416 117.724 1.692 RESID 81 (D): C 177.906 177.906 175.179 2.727 RESID 81 (D): CA 55.828 55.828 55.449 0.379 RESID 81 (D): CB 40.359 40.359 40.504 -0.145 RESID 81 (D): H 7.783 7.783 8.171 -0.388 RESID 82 (G): N 107.560 107.560 108.549 -0.989 RESID 82 (G): C 172.007 172.007 172.147 -0.140 RESID 82 (G): CA 45.403 45.403 44.982 0.421 RESID 82 (G): H 8.798 8.798 8.322 0.476 RESID 83 (A): N 122.533 122.533 123.208 -0.675 RESID 83 (A): C 177.344 177.344 176.257 1.087 RESID 83 (A): CA 50.920 50.920 51.256 -0.336 RESID 83 (A): CB 19.604 19.604 19.308 0.296 RESID 83 (A): H 9.377 9.377 7.928 1.450 RESID 84 (Y): N 122.717 122.717 125.602 -2.885 RESID 84 (Y): C 175.579 175.579 176.007 -0.428 RESID 84 (Y): CA 57.131 57.131 57.887 -0.756 RESID 84 (Y): CB 42.788 42.788 40.609 2.179 RESID 84 (Y): H 9.506 9.506 8.978 0.528 RESID 85 (R): N 116.594 116.594 123.140 -6.546 RESID 85 (R): C 175.587 175.587 175.475 0.112 RESID 85 (R): CA 55.330 55.330 55.439 -0.109 RESID 85 (R): CB 32.676 32.676 30.701 1.975 RESID 85 (R): H 9.170 9.170 8.847 0.323 RESID 86 (I): N 121.076 121.076 117.688 3.388 RESID 86 (I): C 176.096 176.096 174.040 2.056 RESID 86 (I): CA 61.131 61.131 59.514 1.617 RESID 86 (I): CB 38.654 38.654 41.335 -2.681 RESID 86 (I): H 8.816 8.816 8.623 0.193 RESID 87 (K): N 126.301 126.301 125.664 0.637 RESID 87 (K): C 174.688 174.688 174.537 0.151 RESID 87 (K): CA 54.547 54.547 54.529 0.019 RESID 87 (K): CB 35.732 35.732 36.600 -0.868 RESID 87 (K): H 9.562 9.562 8.778 0.784 RESID 88 (Q): N 121.343 121.343 123.974 -2.631 RESID 88 (Q): C 176.135 176.135 173.464 2.671 RESID 88 (Q): CA 54.389 54.389 54.467 -0.077 RESID 88 (Q): CB 32.781 32.781 33.432 -0.652 RESID 88 (Q): H 9.180 9.180 8.772 0.408 RESID 89 (K): N 131.180 131.180 125.325 5.855 RESID 89 (K): C 176.300 176.300 175.212 1.088 RESID 89 (K): CA 57.509 57.509 55.226 2.283 RESID 89 (K): CB 32.282 32.282 31.770 0.512 RESID 89 (K): H 9.184 9.184 8.121 1.063 RESID 90 (G): N 115.574 115.574 111.535 4.039 RESID 90 (G): C 175.100 175.100 173.455 1.645 RESID 90 (G): CA 44.353 44.353 44.866 -0.513 RESID 90 (G): H 7.976 7.976 8.136 -0.160 RESID 91 (I): N 120.578 120.578 117.602 2.976 RESID 91 (I): C 176.607 176.607 175.973 0.634 RESID 91 (I): CA 58.446 58.446 64.325 -5.879 RESID 91 (I): CB 37.677 37.677 37.046 0.631 RESID 91 (I): H 8.412 8.412 8.744 -0.332 RESID 92 (L): N 118.690 118.690 116.328 2.362 RESID 92 (L): C 177.453 177.453 177.402 0.051 RESID 92 (L): CA 54.556 54.556 54.694 -0.138 RESID 92 (L): CB 41.478 41.478 43.780 -2.302 RESID 92 (L): H 8.300 8.300 8.152 0.148 RESID 93 (G): N 107.203 107.203 106.957 0.246 RESID 93 (G): C 174.004 174.004 172.064 1.940 RESID 93 (G): CA 44.548 44.548 44.993 -0.445 RESID 93 (G): H 7.405 7.405 7.636 -0.231 RESID 94 (Y): N 120.715 120.715 120.540 0.175 RESID 94 (Y): C 177.338 177.338 175.891 1.447 RESID 94 (Y): CA 58.629 58.629 57.709 0.920 RESID 94 (Y): CB 40.670 40.670 39.410 1.260 RESID 94 (Y): H 8.964 8.964 8.716 0.248 RESID 95 (S): N 115.389 115.389 119.187 -3.798 RESID 95 (S): C 174.208 174.208 173.116 1.092 RESID 95 (S): CA 57.526 57.526 57.264 0.263 RESID 95 (S): CB 65.490 65.490 66.411 -0.921 RESID 95 (S): H 8.603 8.603 8.668 -0.065 RESID 96 (Q): N 125.159 125.159 123.090 2.069 RESID 96 (Q): CA 56.214 56.214 55.864 0.351 RESID 96 (Q): CB 28.207 28.207 28.322 -0.115 RESID 96 (Q): H 9.368 9.368 8.925 0.443 RESID 97 (I): N 119.920 119.920 117.210 2.710 RESID 97 (I): C 175.406 175.406 175.543 -0.137 RESID 97 (I): CA 60.743 60.743 61.013 -0.270 RESID 97 (I): CB 38.883 38.883 40.079 -1.196 RESID 97 (I): H 8.646 8.646 8.359 0.287 RESID 98 (G): N 107.772 107.772 107.700 0.072 RESID 98 (G): C 171.754 171.754 172.326 -0.572 RESID 98 (G): CA 46.304 46.304 43.035 3.269 RESID 98 (G): H 7.696 7.696 7.872 -0.176 RESID 99 (A): N 123.594 123.594 121.353 2.241 RESID 99 (A): C 176.061 176.061 175.906 0.155 RESID 99 (A): CA 50.975 50.975 50.059 0.916 RESID 99 (A): CB 23.502 23.502 21.988 1.514 RESID 99 (A): H 9.138 9.138 8.297 0.841 RESID 100 (G): N 104.159 104.159 110.696 -6.537 RESID 100 (G): C 173.928 173.928 172.108 1.820 RESID 100 (G): CA 46.905 46.905 44.133 2.772 RESID 100 (G): H 8.789 8.789 8.657 0.132 RESID 101 (V): N 115.725 115.725 122.697 -6.972 RESID 101 (V): C 175.575 175.575 173.929 1.646 RESID 101 (V): CA 59.960 59.960 59.413 0.547 RESID 101 (V): CB 36.539 36.539 32.772 3.767 RESID 101 (V): H 8.390 8.390 7.587 0.803 RESID 102 (Y): N 134.432 134.432 130.312 4.120 RESID 102 (Y): C 175.713 175.713 174.803 0.910 RESID 102 (Y): CA 57.449 57.449 56.899 0.550 RESID 102 (Y): CB 41.243 41.243 41.502 -0.259 RESID 102 (Y): H 10.090 10.090 9.140 0.950 RESID 103 (K): N 127.768 127.768 126.192 1.576 RESID 103 (K): C 175.474 175.474 176.678 -1.204 RESID 103 (K): CA 56.447 56.447 53.624 2.823 RESID 103 (K): CB 36.408 36.408 36.037 0.371 RESID 103 (K): H 8.975 8.975 8.397 0.578 RESID 104 (E): N 126.073 126.073 122.965 3.108 RESID 104 (E): C 177.314 177.314 176.315 0.999 RESID 104 (E): CA 56.763 56.763 58.834 -2.071 RESID 104 (E): CB 27.964 27.964 29.111 -1.147 RESID 104 (E): H 9.303 9.303 8.981 0.322 RESID 105 (G): N 104.651 104.651 105.539 -0.888 RESID 105 (G): C 174.420 174.420 172.482 1.938 RESID 105 (G): CA 45.847 45.847 45.170 0.677 RESID 105 (G): H 8.586 8.586 7.965 0.621 RESID 106 (T): N 117.019 117.019 115.859 1.160 RESID 106 (T): C 172.846 172.846 171.744 1.102 RESID 106 (T): CA 60.955 60.955 59.810 1.145 RESID 106 (T): CB 71.878 71.878 70.939 0.939 RESID 106 (T): H 7.478 7.478 7.483 -0.005 RESID 107 (F): N 126.127 126.127 130.053 -3.926 RESID 107 (F): C 173.267 173.267 174.112 -0.845 RESID 107 (F): CA 57.375 57.375 56.803 0.571 RESID 107 (F): CB 40.046 40.046 39.496 0.550 RESID 107 (F): H 9.007 9.007 8.718 0.289 RESID 108 (H): N 126.799 126.799 129.811 -3.012 RESID 108 (H): C 174.178 174.178 173.909 0.269 RESID 108 (H): CA 55.778 55.778 55.479 0.299 RESID 108 (H): CB 30.587 30.587 31.043 -0.456 RESID 108 (H): H 7.972 7.972 8.656 -0.684 RESID 109 (T): N 116.641 116.641 120.440 -3.799 RESID 109 (T): C 173.754 173.754 172.503 1.251 RESID 109 (T): CA 60.602 60.602 59.476 1.126 RESID 109 (T): CB 67.918 67.918 70.684 -2.767 RESID 109 (T): H 8.946 8.946 8.395 0.551 RESID 110 (M): N 116.709 116.709 119.369 -2.660 RESID 110 (M): C 177.998 177.998 175.761 2.237 RESID 110 (M): CA 55.200 55.200 54.402 0.798 RESID 110 (M): CB 33.671 33.671 35.822 -2.151 RESID 110 (M): H 8.638 8.638 8.391 0.247 RESID 111 (W): N 125.294 125.294 125.519 -0.225 RESID 111 (W): C 178.725 178.725 177.830 0.895 RESID 111 (W): CA 61.379 61.379 60.315 1.064 RESID 111 (W): CB 27.279 27.279 31.836 -4.557 RESID 111 (W): H 7.426 7.426 8.350 -0.924 RESID 112 (H): N 111.409 111.409 117.536 -6.127 RESID 112 (H): C 175.936 175.936 176.284 -0.348 RESID 112 (H): CA 58.899 58.899 58.732 0.167 RESID 112 (H): CB 28.972 28.972 29.114 -0.142 RESID 112 (H): H 9.145 9.145 8.140 1.005 RESID 113 (V): N 119.200 119.200 114.033 5.167 RESID 113 (V): C 176.295 176.295 175.652 0.643 RESID 113 (V): CA 65.278 65.278 63.778 1.500 RESID 113 (V): CB 30.980 30.980 31.427 -0.447 RESID 113 (V): H 7.044 7.044 7.515 -0.471 RESID 114 (T): N 100.665 100.665 112.423 -11.758 RESID 114 (T): CA 60.972 60.972 60.764 0.207 RESID 114 (T): CB 69.811 69.811 70.901 -1.090 RESID 114 (T): H 6.258 6.258 7.217 -0.959 RESID 115 (R): N 120.963 120.963 121.390 -0.427 RESID 115 (R): C 176.193 176.193 175.514 0.679 RESID 115 (R): CA 56.335 56.335 55.422 0.913 RESID 115 (R): CB 31.507 31.507 28.704 2.803 RESID 115 (R): H 8.904 8.904 8.442 0.462 RESID 116 (G): N 100.910 100.910 107.842 -6.932 RESID 116 (G): C 173.731 173.731 173.775 -0.044 RESID 116 (G): CA 44.962 44.962 44.489 0.473 RESID 116 (G): H 6.809 6.809 7.305 -0.496 RESID 117 (A): N 120.615 120.615 122.873 -2.258 RESID 117 (A): C 178.516 178.516 176.208 2.308 RESID 117 (A): CA 52.264 52.264 50.282 1.982 RESID 117 (A): CB 19.398 19.398 21.570 -2.172 RESID 117 (A): H 7.333 7.333 7.638 -0.305 RESID 118 (V): N 120.310 120.310 120.386 -0.076 RESID 118 (V): C 174.718 174.718 174.998 -0.280 RESID 118 (V): CA 58.428 58.428 62.970 -4.542 RESID 118 (V): CB 31.917 31.917 32.323 -0.406 RESID 118 (V): H 8.421 8.421 8.453 -0.032 RESID 119 (L): N 122.335 122.335 125.947 -3.612 RESID 119 (L): C 176.670 176.670 176.109 0.561 RESID 119 (L): CA 52.937 52.937 53.495 -0.558 RESID 119 (L): CB 44.403 44.403 43.479 0.924 RESID 119 (L): H 7.921 7.921 8.112 -0.191 RESID 120 (M): N 116.682 116.682 112.585 4.097 RESID 120 (M): HA 4.313 4.313 4.949 -0.636 RESID 120 (M): CB 14.262 14.262 35.998 -21.736 RESID 120 (M): H 8.260 8.260 8.647 -0.387 RESID 121 (H): N 119.848 119.848 120.662 -0.814 RESID 121 (H): C 175.263 175.263 176.038 -0.775 RESID 121 (H): CA 56.430 56.430 55.393 1.037 RESID 121 (H): CB 32.123 32.123 30.769 1.354 RESID 121 (H): H 8.821 8.821 8.313 0.508 RESID 122 (K): N 128.348 128.348 129.140 -0.792 RESID 122 (K): C 177.400 177.400 176.113 1.287 RESID 122 (K): CA 57.092 57.092 57.567 -0.475 RESID 122 (K): CB 29.525 29.525 29.474 0.051 RESID 122 (K): H 9.511 9.511 8.473 1.038 RESID 123 (G): N 104.334 104.334 104.743 -0.409 RESID 123 (G): C 174.443 174.443 173.933 0.510 RESID 123 (G): CA 45.310 45.310 44.800 0.510 RESID 123 (G): H 8.780 8.780 8.840 -0.060 RESID 124 (K): N 121.861 121.861 123.911 -2.050 RESID 124 (K): C 175.658 175.658 176.079 -0.421 RESID 124 (K): CA 55.025 55.025 54.935 0.090 RESID 124 (K): CB 33.198 33.198 32.971 0.227 RESID 124 (K): H 7.884 7.884 7.767 0.117 RESID 125 (R): N 123.381 123.381 127.366 -3.985 RESID 125 (R): C 177.103 177.103 175.577 1.526 RESID 125 (R): CA 56.187 56.187 57.179 -0.992 RESID 125 (R): CB 31.811 31.811 30.203 1.608 RESID 125 (R): H 8.408 8.408 8.779 -0.371 RESID 126 (I): N 125.675 125.675 125.144 0.531 RESID 126 (I): C 175.636 175.636 173.590 2.046 RESID 126 (I): CA 61.145 61.145 60.090 1.055 RESID 126 (I): CB 39.048 39.048 41.656 -2.608 RESID 126 (I): H 9.392 9.392 8.294 1.098 RESID 127 (E): N 125.106 125.106 129.178 -4.072 RESID 127 (E): C 175.572 175.572 174.963 0.609 RESID 127 (E): CA 54.564 54.564 53.178 1.386 RESID 127 (E): CB 29.392 29.392 30.339 -0.947 RESID 127 (E): H 8.656 8.656 8.675 -0.019 RESID 129 (S): C 174.227 174.227 173.777 0.450 RESID 129 (S): CA 59.132 59.132 58.840 0.292 RESID 129 (S): CB 65.312 65.312 65.197 0.115 RESID 130 (W): N 123.643 123.643 121.831 1.812 RESID 130 (W): C 173.323 173.323 173.300 0.023 RESID 130 (W): CA 58.046 58.046 58.196 -0.150 RESID 130 (W): CB 30.110 30.110 32.569 -2.459 RESID 130 (W): H 7.872 7.872 8.140 -0.268 RESID 131 (A): N 125.303 125.303 127.648 -2.345 RESID 131 (A): C 175.239 175.239 174.509 0.730 RESID 131 (A): CA 51.751 51.751 51.568 0.183 RESID 131 (A): CB 22.736 22.736 21.569 1.167 RESID 131 (A): H 7.125 7.125 7.601 -0.476 RESID 132 (D): N 117.019 117.019 123.641 -6.622 RESID 132 (D): C 176.939 176.939 175.946 0.993 RESID 132 (D): CA 53.270 53.270 53.123 0.147 RESID 132 (D): CB 43.930 43.930 44.148 -0.218 RESID 132 (D): H 7.478 7.478 8.731 -1.253 RESID 133 (V): N 125.305 125.305 123.728 1.577 RESID 133 (V): C 177.366 177.366 177.200 0.166 RESID 133 (V): CA 65.864 65.864 64.787 1.077 RESID 133 (V): CB 30.649 30.649 31.522 -0.873 RESID 133 (V): H 8.319 8.319 8.334 -0.015 RESID 134 (K): N 120.649 120.649 118.837 1.812 RESID 134 (K): C 178.941 178.941 178.320 0.621 RESID 134 (K): CA 59.541 59.541 58.721 0.820 RESID 134 (K): CB 31.672 31.672 32.493 -0.821 RESID 134 (K): H 7.707 7.707 7.582 0.125 RESID 135 (K): N 115.496 115.496 116.542 -1.046 RESID 135 (K): C 176.980 176.980 176.273 0.707 RESID 135 (K): CA 57.092 57.092 56.140 0.952 RESID 135 (K): CB 33.285 33.285 32.655 0.630 RESID 135 (K): H 7.589 7.589 8.326 -0.737 RESID 136 (D): N 116.809 116.809 117.415 -0.606 RESID 136 (D): C 175.653 175.653 174.995 0.658 RESID 136 (D): CA 54.359 54.359 55.290 -0.931 RESID 136 (D): CB 37.604 37.604 39.762 -2.158 RESID 136 (D): H 7.989 7.989 8.337 -0.348 RESID 137 (L): N 117.085 117.085 117.848 -0.763 RESID 137 (L): C 175.118 175.118 175.348 -0.230 RESID 137 (L): CA 54.467 54.467 53.986 0.481 RESID 137 (L): CB 46.512 46.512 45.826 0.686 RESID 137 (L): H 7.761 7.761 8.105 -0.344 RESID 138 (I): N 117.920 117.920 122.383 -4.463 RESID 138 (I): C 172.151 172.151 174.668 -2.517 RESID 138 (I): CA 60.392 60.392 59.878 0.514 RESID 138 (I): CB 41.626 41.626 41.835 -0.209 RESID 138 (I): H 8.631 8.631 8.518 0.113 RESID 139 (S): N 120.911 120.911 116.388 4.523 RESID 139 (S): C 174.585 174.585 173.027 1.558 RESID 139 (S): CA 57.041 57.041 56.894 0.147 RESID 139 (S): CB 67.794 67.794 66.590 1.204 RESID 139 (S): H 10.014 10.014 8.813 1.201 RESID 140 (Y): N 120.343 120.343 122.177 -1.834 RESID 140 (Y): C 176.448 176.448 174.934 1.514 RESID 140 (Y): CA 57.366 57.366 57.761 -0.395 RESID 140 (Y): CB 41.005 41.005 41.337 -0.332 RESID 140 (Y): H 9.434 9.434 8.478 0.956 RESID 141 (G): N 112.307 112.307 114.497 -2.190 RESID 141 (G): C 173.853 173.853 173.072 0.781 RESID 141 (G): CA 46.067 46.067 44.618 1.449 RESID 141 (G): H 8.438 8.438 8.511 -0.073 RESID 142 (G): N 107.578 107.578 110.055 -2.477 RESID 142 (G): C 173.376 173.376 173.859 -0.483 RESID 142 (G): CA 44.472 44.472 45.635 -1.163 RESID 142 (G): H 7.476 7.476 8.097 -0.621 RESID 143 (G): N 105.755 105.755 110.233 -4.478 RESID 143 (G): C 173.011 173.011 171.910 1.101 RESID 143 (G): CA 43.928 43.928 45.163 -1.235 RESID 143 (G): H 8.367 8.367 8.124 0.243 RESID 144 (W): N 119.398 119.398 124.793 -5.395 RESID 144 (W): C 179.015 179.015 174.334 4.681 RESID 144 (W): CA 59.983 59.983 55.662 4.321 RESID 144 (W): CB 29.717 29.717 30.377 -0.660 RESID 144 (W): H 8.013 8.013 8.489 -0.476 RESID 145 (K): N 127.239 127.239 128.144 -0.905 RESID 145 (K): C 177.583 177.583 174.243 3.340 RESID 145 (K): CA 54.198 54.198 55.202 -1.004 RESID 145 (K): CB 34.922 34.922 34.556 0.366 RESID 145 (K): H 11.388 11.388 8.462 2.926 RESID 146 (L): N 117.331 117.331 125.460 -8.129 RESID 146 (L): C 177.962 177.962 176.228 1.734 RESID 146 (L): CA 55.294 55.294 55.442 -0.148 RESID 146 (L): CB 38.844 38.844 43.890 -5.046 RESID 146 (L): H 5.842 5.842 7.885 -2.043 RESID 147 (E): N 120.679 120.679 115.730 4.949 RESID 147 (E): C 177.813 177.813 175.246 2.567 RESID 147 (E): CA 56.067 56.067 56.802 -0.735 RESID 147 (E): CB 32.477 32.477 30.889 1.588 RESID 147 (E): H 9.137 9.137 8.001 1.136 RESID 148 (G): N 108.928 108.928 106.635 2.293 RESID 148 (G): C 173.596 173.596 171.630 1.966 RESID 148 (G): CA 46.572 46.572 44.874 1.698 RESID 148 (G): H 7.737 7.737 7.795 -0.058 RESID 149 (E): N 125.431 125.431 117.339 8.092 RESID 149 (E): C 176.088 176.088 175.425 0.663 RESID 149 (E): CA 54.544 54.544 54.197 0.347 RESID 149 (E): CB 32.087 32.087 33.118 -1.031 RESID 149 (E): H 8.778 8.778 8.218 0.560 RESID 150 (W): N 129.539 129.539 124.561 4.978 RESID 150 (W): C 175.394 175.394 175.147 0.247 RESID 150 (W): CA 59.394 59.394 59.065 0.329 RESID 150 (W): CB 27.694 27.694 30.102 -2.408 RESID 150 (W): H 9.492 9.492 8.769 0.723 RESID 151 (K): N 130.080 130.080 125.068 5.012 RESID 151 (K): C 173.707 173.707 174.350 -0.643 RESID 151 (K): CA 53.896 53.896 53.787 0.109 RESID 151 (K): CB 33.185 33.185 35.221 -2.036 RESID 151 (K): H 7.342 7.342 7.292 0.050 RESID 152 (E): N 121.134 121.134 122.556 -1.422 RESID 152 (E): C 177.820 177.820 177.099 0.721 RESID 152 (E): CA 57.624 57.624 56.692 0.932 RESID 152 (E): CB 28.808 28.808 29.488 -0.680 RESID 152 (E): H 7.520 7.520 7.984 -0.464 RESID 153 (G): N 112.956 112.956 109.376 3.580 RESID 153 (G): C 174.929 174.929 173.912 1.017 RESID 153 (G): CA 45.126 45.126 45.052 0.074 RESID 153 (G): H 7.877 7.877 8.579 -0.702 RESID 154 (E): N 119.757 119.757 122.206 -2.449 RESID 154 (E): C 178.104 178.104 175.914 2.190 RESID 154 (E): CA 56.330 56.330 55.256 1.074 RESID 154 (E): CB 30.049 30.049 30.763 -0.714 RESID 154 (E): H 7.888 7.888 7.755 0.133 RESID 155 (E): C 176.332 176.332 175.911 0.421 RESID 155 (E): CA 57.259 57.259 55.821 1.438 RESID 155 (E): CB 31.415 31.415 29.695 1.720 RESID 156 (V): N 109.669 109.669 116.878 -7.209 RESID 156 (V): C 175.639 175.639 174.821 0.818 RESID 156 (V): CA 58.758 58.758 60.397 -1.639 RESID 156 (V): CB 35.717 35.717 33.577 2.140 RESID 156 (V): H 8.815 8.815 8.483 0.332 RESID 157 (Q): N 116.392 116.392 124.395 -8.003 RESID 157 (Q): C 176.745 176.745 174.787 1.958 RESID 157 (Q): CA 53.863 53.863 53.947 -0.084 RESID 157 (Q): CB 29.762 29.762 31.953 -2.191 RESID 157 (Q): H 9.084 9.084 8.559 0.525 RESID 158 (V): N 121.041 121.041 122.086 -1.045 RESID 158 (V): C 175.316 175.316 174.182 1.134 RESID 158 (V): CA 61.477 61.477 60.051 1.426 RESID 158 (V): CB 31.391 31.391 34.926 -3.535 RESID 158 (V): H 8.896 8.896 8.416 0.480 RESID 159 (L): N 131.624 131.624 127.232 4.392 RESID 159 (L): C 173.643 173.643 175.440 -1.797 RESID 159 (L): CA 53.179 53.179 54.054 -0.875 RESID 159 (L): CB 39.144 39.144 40.009 -0.865 RESID 159 (L): H 8.280 8.280 8.795 -0.515 RESID 160 (A): N 123.063 123.063 127.105 -4.042 RESID 160 (A): C 179.069 179.069 177.226 1.843 RESID 160 (A): CA 52.516 52.516 51.122 1.394 RESID 160 (A): CB 16.726 16.726 19.389 -2.663 RESID 160 (A): H 7.798 7.798 8.327 -0.529 RESID 161 (L): N 129.664 129.664 126.903 2.761 RESID 161 (L): C 175.504 175.504 176.617 -1.113 RESID 161 (L): CA 52.168 52.168 54.259 -2.091 RESID 161 (L): CB 38.848 38.848 40.240 -1.392 RESID 161 (L): H 7.838 7.838 8.656 -0.818 RESID 162 (E): N 120.301 120.301 124.215 -3.914 RESID 162 (E): C 176.904 176.904 174.943 1.961 RESID 162 (E): CA 54.846 54.846 54.093 0.753 RESID 162 (E): CB 29.629 29.629 30.683 -1.054 RESID 162 (E): H 7.987 7.987 7.922 0.065 RESID 163 (P): C 178.600 178.600 176.652 1.948 RESID 163 (P): CA 63.797 63.797 64.249 -0.452 RESID 163 (P): CB 31.636 31.636 31.601 0.035 RESID 164 (G): N 111.390 111.390 111.780 -0.390 RESID 164 (G): C 174.128 174.128 173.360 0.768 RESID 164 (G): CA 45.905 45.905 45.042 0.862 RESID 164 (G): H 8.890 8.890 8.567 0.323 RESID 165 (K): N 118.153 118.153 119.378 -1.225 RESID 165 (K): C 177.003 177.003 174.852 2.151 RESID 165 (K): CA 53.747 53.747 54.518 -0.771 RESID 165 (K): CB 35.003 35.003 35.920 -0.917 RESID 165 (K): H 7.748 7.748 7.857 -0.109 RESID 166 (N): N 120.270 120.270 119.633 0.637 RESID 166 (N): C 174.540 174.540 173.791 0.749 RESID 166 (N): CA 52.401 52.401 51.875 0.526 RESID 166 (N): CB 36.257 36.257 38.237 -1.980 RESID 166 (N): H 8.753 8.753 8.371 0.382 RESID 167 (P): C 175.435 175.435 176.223 -0.788 RESID 167 (P): CA 63.809 63.809 62.970 0.839 RESID 167 (P): CB 31.247 31.247 32.210 -0.963 RESID 168 (R): N 122.982 122.982 125.598 -2.616 RESID 168 (R): C 172.844 172.844 175.782 -2.938 RESID 168 (R): CA 55.388 55.388 54.726 0.662 RESID 168 (R): CB 33.399 33.399 31.521 1.878 RESID 168 (R): H 7.881 7.881 8.287 -0.406 RESID 169 (A): N 126.914 126.914 129.747 -2.833 RESID 169 (A): C 177.504 177.504 176.753 0.751 RESID 169 (A): CA 50.426 50.426 51.664 -1.238 RESID 169 (A): CB 19.823 19.823 18.712 1.111 RESID 169 (A): H 8.492 8.492 8.873 -0.381 RESID 170 (V): N 122.053 122.053 126.373 -4.320 RESID 170 (V): C 174.560 174.560 175.635 -1.075 RESID 170 (V): CA 61.814 61.814 61.637 0.177 RESID 170 (V): CB 33.817 33.817 31.637 2.180 RESID 170 (V): H 8.449 8.449 8.592 -0.143 RESID 171 (Q): N 129.880 129.880 129.955 -0.075 RESID 171 (Q): C 174.334 174.334 175.007 -0.673 RESID 171 (Q): CA 54.400 54.400 55.551 -1.151 RESID 171 (Q): CB 30.968 30.968 29.045 1.923 RESID 171 (Q): H 9.370 9.370 8.278 1.092 RESID 172 (T): N 117.396 117.396 122.892 -5.496 RESID 172 (T): C 171.373 171.373 173.059 -1.686 RESID 172 (T): CA 60.663 60.663 59.814 0.849 RESID 172 (T): CB 70.489 70.489 71.202 -0.713 RESID 172 (T): H 9.106 9.106 8.994 0.112 RESID 173 (K): N 127.433 127.433 123.349 4.084 RESID 173 (K): C 174.147 174.147 175.217 -1.070 RESID 173 (K): CA 53.075 53.075 53.518 -0.443 RESID 173 (K): CB 32.211 32.211 32.769 -0.558 RESID 173 (K): H 7.956 7.956 8.400 -0.444 RESID 174 (P): C 179.171 179.171 176.600 2.571 RESID 175 (G): N 107.331 107.331 105.483 1.848 RESID 175 (G): C 173.176 173.176 172.244 0.932 RESID 175 (G): CA 43.346 43.346 44.633 -1.287 RESID 175 (G): H 8.669 8.669 8.629 0.040 RESID 176 (L): N 117.403 117.403 114.911 2.492 RESID 176 (L): C 176.252 176.252 174.487 1.765 RESID 176 (L): CA 54.271 54.271 53.474 0.797 RESID 176 (L): CB 46.561 46.561 45.799 0.762 RESID 176 (L): H 8.561 8.561 8.081 0.480 RESID 177 (F): N 119.142 119.142 114.815 4.327 RESID 177 (F): C 176.576 176.576 174.511 2.065 RESID 177 (F): CA 53.325 53.325 55.373 -2.048 RESID 177 (F): CB 39.220 39.220 41.614 -2.394 RESID 177 (F): H 9.447 9.447 8.306 1.141 RESID 178 (K): N 122.467 122.467 124.614 -2.147 RESID 178 (K): C 177.014 177.014 176.120 0.894 RESID 178 (K): CA 55.933 55.933 56.008 -0.075 RESID 178 (K): CB 31.850 31.850 33.910 -2.060 RESID 178 (K): H 9.252 9.252 8.769 0.483 RESID 179 (T): N 115.155 115.155 121.450 -6.295 RESID 179 (T): C 176.117 176.117 175.959 0.158 RESID 179 (T): CA 59.964 59.964 61.526 -1.562 RESID 179 (T): CB 72.252 72.252 70.377 1.875 RESID 179 (T): H 8.049 8.049 8.134 -0.085 RESID 180 (N): C 176.004 176.004 176.401 -0.397 RESID 180 (N): CA 55.133 55.133 56.671 -1.538 RESID 180 (N): CB 37.213 37.213 38.300 -1.087 RESID 181 (A): N 122.050 122.050 119.161 2.889 RESID 181 (A): C 177.328 177.328 177.062 0.266 RESID 181 (A): CA 51.689 51.689 51.942 -0.253 RESID 181 (A): CB 19.432 19.432 18.578 0.854 RESID 181 (A): H 8.341 8.341 8.091 0.250 RESID 182 (G): N 107.872 107.872 106.235 1.637 RESID 182 (G): C 174.632 174.632 172.361 2.271 RESID 182 (G): CA 44.560 44.560 45.600 -1.040 RESID 182 (G): H 7.488 7.488 7.160 0.328 RESID 183 (T): N 116.595 116.595 115.164 1.431 RESID 183 (T): C 175.185 175.185 173.042 2.143 RESID 183 (T): CA 61.589 61.589 61.566 0.023 RESID 183 (T): CB 70.938 70.938 71.032 -0.094 RESID 183 (T): H 8.703 8.703 8.151 0.552 RESID 184 (I): N 123.398 123.398 126.075 -2.677 RESID 184 (I): C 175.703 175.703 174.212 1.491 RESID 184 (I): CA 60.054 60.054 60.025 0.029 RESID 184 (I): CB 42.659 42.659 40.478 2.181 RESID 184 (I): H 9.096 9.096 8.469 0.627 RESID 185 (G): N 111.487 111.487 113.419 -1.932 RESID 185 (G): C 172.577 172.577 172.874 -0.297 RESID 185 (G): CA 46.608 46.608 44.083 2.525 RESID 185 (G): H 9.110 9.110 8.498 0.612 RESID 186 (A): N 123.555 123.555 127.909 -4.354 RESID 186 (A): C 176.406 176.406 174.923 1.483 RESID 186 (A): CA 50.261 50.261 51.243 -0.982 RESID 186 (A): CB 19.975 19.975 21.288 -1.313 RESID 186 (A): H 7.027 7.027 8.476 -1.449 RESID 187 (V): N 116.461 116.461 120.017 -3.556 RESID 187 (V): C 175.719 175.719 174.220 1.499 RESID 187 (V): CA 59.099 59.099 60.788 -1.688 RESID 187 (V): CB 33.105 33.105 32.820 0.285 RESID 187 (V): H 9.219 9.219 7.731 1.488 RESID 188 (S): N 127.219 127.219 124.429 2.790 RESID 188 (S): C 174.177 174.177 172.737 1.440 RESID 188 (S): CA 54.874 54.874 57.050 -2.176 RESID 188 (S): CB 62.360 62.360 63.648 -1.288 RESID 188 (S): H 9.724 9.724 8.795 0.929 RESID 189 (L): N 118.748 118.748 127.812 -9.064 RESID 189 (L): C 175.673 175.673 174.954 0.719 RESID 189 (L): CA 53.331 53.331 53.894 -0.563 RESID 189 (L): CB 46.549 46.549 45.661 0.888 RESID 189 (L): H 6.944 6.944 8.597 -1.653 RESID 190 (D): N 125.657 125.657 123.645 2.012 RESID 190 (D): C 174.620 174.620 174.311 0.309 RESID 190 (D): CA 53.305 53.305 53.117 0.188 RESID 190 (D): CB 41.768 41.768 41.976 -0.208 RESID 190 (D): H 8.769 8.769 8.208 0.561 RESID 191 (F): N 122.948 122.948 122.917 0.031 RESID 191 (F): C 175.199 175.199 173.603 1.596 RESID 191 (F): CA 55.789 55.789 57.674 -1.885 RESID 191 (F): CB 42.202 42.202 42.419 -0.217 RESID 191 (F): H 7.378 7.378 8.386 -1.008 RESID 192 (S): N 114.285 114.285 118.448 -4.163 RESID 192 (S): CA 58.019 58.019 56.735 1.284 RESID 192 (S): CB 63.378 63.378 62.012 1.366 RESID 192 (S): H 9.366 9.366 7.539 1.827 RESID 194 (G): C 176.915 176.915 173.520 3.395 RESID 194 (G): CA 45.261 45.261 44.499 0.762 RESID 195 (T): N 119.714 119.714 113.725 5.989 RESID 195 (T): C 175.659 175.659 174.521 1.138 RESID 195 (T): CA 64.790 64.790 60.613 4.177 RESID 195 (T): CB 69.236 69.236 70.392 -1.156 RESID 195 (T): H 12.200 12.200 7.853 4.347 RESID 196 (S): N 130.630 130.630 122.181 8.449 RESID 196 (S): C 172.867 172.867 175.283 -2.416 RESID 196 (S): CA 59.657 59.657 59.506 0.151 RESID 196 (S): CB 68.024 68.024 62.788 5.236 RESID 196 (S): H 13.087 13.087 8.705 4.382 RESID 197 (G): N 112.205 112.205 114.479 -2.274 RESID 197 (G): C 173.096 173.096 174.691 -1.595 RESID 197 (G): CA 44.597 44.597 44.923 -0.326 RESID 197 (G): H 10.195 10.195 8.551 1.644 RESID 198 (S): N 115.961 115.961 119.752 -3.791 RESID 198 (S): CA 59.973 59.973 58.315 1.658 RESID 198 (S): CB 61.772 61.772 63.058 -1.286 RESID 198 (S): H 8.504 8.504 7.947 0.557 RESID 199 (P): C 174.036 174.036 175.786 -1.750 RESID 199 (P): CA 63.142 63.142 62.618 0.524 RESID 199 (P): CB 32.279 32.279 32.734 -0.455 RESID 200 (I): N 119.711 119.711 123.027 -3.316 RESID 200 (I): C 176.606 176.606 175.513 1.093 RESID 200 (I): CA 60.377 60.377 61.120 -0.743 RESID 200 (I): CB 37.704 37.704 37.910 -0.206 RESID 200 (I): H 8.400 8.400 8.158 0.242 RESID 201 (I): N 125.963 125.963 126.905 -0.942 RESID 201 (I): C 176.163 176.163 174.485 1.678 RESID 201 (I): CA 60.409 60.409 59.614 0.795 RESID 201 (I): CB 42.245 42.245 41.704 0.541 RESID 201 (I): H 9.846 9.846 9.060 0.786 RESID 202 (D): N 122.065 122.065 122.077 -0.012 RESID 202 (D): C 178.997 178.997 177.750 1.247 RESID 202 (D): CA 52.213 52.213 52.181 0.032 RESID 202 (D): CB 42.720 42.720 43.702 -0.982 RESID 202 (D): H 8.865 8.865 8.509 0.356 RESID 203 (K): N 115.843 115.843 122.055 -6.212 RESID 203 (K): C 178.991 178.991 177.756 1.235 RESID 203 (K): CA 57.952 57.952 58.523 -0.571 RESID 203 (K): CB 31.282 31.282 32.076 -0.794 RESID 203 (K): H 7.980 7.980 8.229 -0.249 RESID 204 (K): N 118.160 118.160 117.196 0.964 RESID 204 (K): C 177.772 177.772 177.517 0.255 RESID 204 (K): CA 55.695 55.695 56.700 -1.005 RESID 204 (K): CB 31.283 31.283 32.580 -1.297 RESID 204 (K): H 7.784 7.784 7.719 0.065 RESID 205 (G): N 109.443 109.443 107.543 1.900 RESID 205 (G): C 174.581 174.581 173.450 1.131 RESID 205 (G): CA 45.755 45.755 45.195 0.560 RESID 205 (G): H 8.726 8.726 7.744 0.982 RESID 206 (K): N 119.625 119.625 121.525 -1.900 RESID 206 (K): C 176.298 176.298 175.934 0.364 RESID 206 (K): CA 54.207 54.207 55.165 -0.958 RESID 206 (K): CB 31.130 31.130 33.204 -2.074 RESID 206 (K): H 8.510 8.510 7.812 0.698 RESID 207 (V): N 123.120 123.120 128.016 -4.896 RESID 207 (V): C 177.560 177.560 175.429 2.131 RESID 207 (V): CA 62.691 62.691 62.919 -0.228 RESID 207 (V): CB 30.300 30.300 31.081 -0.781 RESID 207 (V): H 9.106 9.106 8.835 0.271 RESID 208 (V): N 120.501 120.501 127.038 -6.537 RESID 208 (V): C 175.408 175.408 175.177 0.231 RESID 208 (V): CA 60.500 60.500 60.973 -0.473 RESID 208 (V): CB 30.010 30.010 31.739 -1.729 RESID 208 (V): H 9.038 9.038 8.352 0.686 RESID 209 (G): N 104.406 104.406 106.636 -2.230 RESID 209 (G): C 170.504 170.504 172.028 -1.524 RESID 209 (G): CA 45.074 45.074 45.439 -0.365 RESID 209 (G): H 7.552 7.552 7.838 -0.286 RESID 210 (L): N 116.749 116.749 119.509 -2.760 RESID 210 (L): C 176.866 176.866 175.469 1.397 RESID 210 (L): CA 53.477 53.477 53.984 -0.507 RESID 210 (L): CB 44.237 44.237 46.747 -2.510 RESID 210 (L): H 9.315 9.315 8.413 0.902 RESID 211 (Y): N 121.034 121.034 120.733 0.301 RESID 211 (Y): C 175.398 175.398 176.336 -0.938 RESID 211 (Y): CA 58.441 58.441 60.175 -1.734 RESID 211 (Y): CB 41.028 41.028 37.886 3.142 RESID 211 (Y): H 8.805 8.805 8.686 0.119 RESID 212 (G): N 112.831 112.831 113.609 -0.778 RESID 212 (G): C 172.822 172.822 173.848 -1.026 RESID 212 (G): CA 46.525 46.525 43.812 2.713 RESID 212 (G): H 8.115 8.115 8.169 -0.054 RESID 213 (N): N 122.619 122.619 122.137 0.482 RESID 213 (N): C 174.870 174.870 175.018 -0.148 RESID 213 (N): CA 52.940 52.940 53.687 -0.747 RESID 213 (N): CB 40.948 40.948 38.139 2.809 RESID 213 (N): H 9.511 9.511 8.636 0.875 RESID 214 (G): N 112.816 112.816 112.019 0.797 RESID 214 (G): C 172.019 172.019 171.461 0.558 RESID 214 (G): CA 46.870 46.870 45.025 1.845 RESID 214 (G): H 7.869 7.869 7.996 -0.127 RESID 215 (V): N 111.633 111.633 117.175 -5.542 RESID 215 (V): C 172.625 172.625 174.202 -1.577 RESID 215 (V): CA 58.982 58.982 60.283 -1.302 RESID 215 (V): CB 35.635 35.635 35.788 -0.153 RESID 215 (V): H 8.410 8.410 8.782 -0.372 RESID 216 (V): N 118.114 118.114 118.988 -0.874 RESID 216 (V): C 178.148 178.148 175.546 2.602 RESID 216 (V): CA 60.523 60.523 62.355 -1.832 RESID 216 (V): CB 32.628 32.628 31.157 1.471 RESID 216 (V): H 7.798 7.798 8.473 -0.675 RESID 217 (T): N 117.850 117.850 121.809 -3.959 RESID 217 (T): C 177.924 177.924 174.320 3.604 RESID 217 (T): CA 61.389 61.389 60.455 0.934 RESID 217 (T): CB 70.852 70.852 71.096 -0.244 RESID 217 (T): H 8.992 8.992 8.666 0.326 RESID 219 (S): N 111.213 111.213 120.027 -8.814 RESID 219 (S): C 175.554 175.554 174.864 0.690 RESID 219 (S): CA 58.476 58.476 58.693 -0.217 RESID 219 (S): CB 63.385 63.385 62.694 0.691 RESID 219 (S): H 7.938 7.938 9.087 -1.149 RESID 220 (G): N 110.719 110.719 107.028 3.691 RESID 220 (G): C 174.196 174.196 172.801 1.395 RESID 220 (G): CA 44.906 44.906 45.255 -0.350 RESID 220 (G): H 8.123 8.123 8.292 -0.169 RESID 221 (A): N 123.931 123.931 122.843 1.088 RESID 221 (A): C 176.548 176.548 176.546 0.002 RESID 221 (A): CA 51.770 51.770 50.141 1.629 RESID 221 (A): CB 18.488 18.488 20.488 -2.000 RESID 221 (A): H 7.268 7.268 7.613 -0.345 RESID 222 (Y): N 122.796 122.796 128.557 -5.761 RESID 222 (Y): C 175.036 175.036 174.602 0.434 RESID 222 (Y): CA 58.043 58.043 57.816 0.227 RESID 222 (Y): CB 39.754 39.754 37.398 2.356 RESID 222 (Y): H 8.162 8.162 8.892 -0.730 RESID 223 (V): N 125.985 125.985 128.949 -2.964 RESID 223 (V): C 175.171 175.171 173.889 1.282 RESID 223 (V): CA 60.198 60.198 61.065 -0.867 RESID 223 (V): CB 33.258 33.258 34.739 -1.481 RESID 223 (V): H 7.957 7.957 8.510 -0.553 RESID 224 (S): N 117.035 117.035 119.326 -2.291 RESID 224 (S): C 176.078 176.078 172.195 3.883 RESID 224 (S): CA 55.947 55.947 56.757 -0.810 RESID 224 (S): CB 66.563 66.563 65.842 0.721 RESID 224 (S): H 8.507 8.507 8.082 0.425 RESID 225 (A): N 129.675 129.675 125.908 3.767 RESID 225 (A): C 180.182 180.182 176.719 3.463 RESID 225 (A): CA 53.348 53.348 51.489 1.859 RESID 225 (A): CB 18.736 18.736 19.644 -0.908 RESID 225 (A): H 9.539 9.539 8.219 1.320 RESID 226 (I): N 122.435 122.435 123.231 -0.796 RESID 226 (I): C 174.938 174.938 176.496 -1.558 RESID 226 (I): CA 62.123 62.123 61.554 0.569 RESID 226 (I): CB 35.317 35.317 37.030 -1.713 RESID 226 (I): H 7.868 7.868 8.229 -0.361 RESID 227 (A): N 130.323 130.323 132.072 -1.749 RESID 227 (A): C 175.445 175.445 176.095 -0.650 RESID 227 (A): CA 53.407 53.407 51.895 1.512 RESID 227 (A): CB 20.555 20.555 20.265 0.290 RESID 227 (A): H 7.464 7.464 8.420 -0.956 RESID 228 (Q): N 124.539 124.539 119.498 5.041 RESID 228 (Q): C 174.675 174.675 174.911 -0.236 RESID 228 (Q): CA 53.260 53.260 54.394 -1.134 RESID 228 (Q): CB 33.316 33.316 31.973 1.343 RESID 228 (Q): H 8.308 8.308 8.409 -0.101 RESID 229 (T): N 118.345 118.345 118.106 0.239 RESID 229 (T): C 172.612 172.612 174.593 -1.981 RESID 229 (T): CA 59.803 59.803 63.528 -3.725 RESID 229 (T): CB 70.192 70.192 68.821 1.371 RESID 229 (T): H 8.040 8.040 8.649 -0.609 RESID 230 (E): N 121.363 121.363 125.756 -4.393 RESID 230 (E): C 176.736 176.736 175.703 1.033 RESID 230 (E): CA 57.048 57.048 56.360 0.688 RESID 230 (E): CB 29.811 29.811 29.982 -0.171 RESID 230 (E): H 7.787 7.787 8.888 -1.101 RESID 231 (K): N 122.827 122.827 118.208 4.619 RESID 231 (K): C 177.532 177.532 175.018 2.514 RESID 231 (K): CA 56.806 56.806 56.967 -0.161 RESID 231 (K): CB 32.285 32.285 34.091 -1.806 RESID 231 (K): H 8.340 8.340 7.889 0.451 RESID 232 (S): N 120.023 120.023 116.972 3.051 RESID 232 (S): C 175.224 175.224 173.324 1.900 RESID 232 (S): CA 58.221 58.221 57.488 0.733 RESID 232 (S): CB 63.872 63.872 62.700 1.172 RESID 232 (S): H 8.784 8.784 7.851 0.933 RESID 233 (I): N 123.262 123.262 124.772 -1.510 RESID 233 (I): C 176.907 176.907 175.521 1.386 RESID 233 (I): CA 61.030 61.030 60.483 0.547 RESID 233 (I): CB 38.409 38.409 40.439 -2.030 RESID 233 (I): H 8.299 8.299 8.172 0.127 RESID 234 (E): N 124.479 124.479 128.350 -3.871 RESID 234 (E): C 176.583 176.583 175.244 1.339 RESID 234 (E): CA 56.342 56.342 55.669 0.673 RESID 234 (E): CB 30.060 30.060 31.088 -1.028 RESID 234 (E): H 8.386 8.386 8.343 0.043 RESID 235 (D): N 121.753 121.753 123.350 -1.597 RESID 235 (D): C 176.217 176.217 176.644 -0.427 RESID 235 (D): CA 54.345 54.345 54.699 -0.354 RESID 235 (D): CB 41.157 41.157 41.154 0.003 RESID 235 (D): H 8.365 8.365 8.431 -0.066 RESID 236 (N): N 119.728 119.728 120.516 -0.788 RESID 236 (N): C 173.890 173.890 175.055 -1.165 RESID 236 (N): CA 51.358 51.358 51.138 0.221 RESID 236 (N): CB 38.745 38.745 39.257 -0.512 RESID 236 (N): H 8.412 8.412 7.916 0.496 RESID 237 (P): C 177.574 177.574 177.077 0.497 RESID 237 (P): CA 63.402 63.402 63.319 0.083 RESID 237 (P): CB 31.773 31.773 31.503 0.270 RESID 238 (E): N 120.296 120.296 119.300 0.996 RESID 238 (E): C 177.073 177.073 177.604 -0.531 RESID 238 (E): CA 56.671 56.671 58.318 -1.647 RESID 238 (E): CB 29.638 29.638 29.182 0.456 RESID 238 (E): H 8.400 8.400 8.241 0.159 RESID 239 (I): N 121.545 121.545 119.847 1.698 RESID 239 (I): C 175.973 175.973 176.257 -0.284 RESID 239 (I): CA 61.147 61.147 62.436 -1.289 RESID 239 (I): CB 38.523 38.523 38.619 -0.096 RESID 239 (I): H 8.029 8.029 7.834 0.195 N HA C CA CB H RESID 3 (A): 2.736 ----- 1.527 0.857 -1.203 0.371 RESID 4 (A): 4.928 ----- 2.873 -0.614 -0.945 -0.449 RESID 5 (D): 1.705 ----- 1.575 1.078 0.299 0.248 RESID 6 (L): -1.912 ----- 1.710 -0.344 0.943 0.427 RESID 7 (E): -0.981 ----- 0.672 0.513 1.919 0.715 RESID 8 (L): -3.242 ----- 2.322 0.289 0.137 -0.005 RESID 9 (E): 0.273 ----- 0.377 0.825 0.008 -0.139 RESID 10 (R): 7.047 ----- 0.905 1.970 -1.667 0.889 RESID 11 (A): 1.009 ----- 1.016 0.049 1.805 0.667 RESID 12 (A): -3.730 ----- 0.921 0.200 2.034 -0.016 RESID 13 (D): 0.668 ----- 0.505 0.072 -1.476 0.022 RESID 14 (V): -1.383 ----- -0.680 0.174 -0.862 0.310 RESID 15 (K): -0.389 ----- -1.324 0.232 -2.472 -0.762 RESID 16 (W): -0.993 ----- 0.824 -0.488 -0.423 0.054 RESID 17 (E): 4.446 ----- 0.751 -0.570 -1.875 0.991 RESID 18 (D): 4.336 ----- 0.250 1.420 1.044 0.321 RESID 19 (Q): -1.280 ----- 0.509 0.565 0.735 0.764 RESID 20 (A): -0.742 ----- 0.734 0.110 1.349 -0.255 RESID 21 (E): -4.215 ----- -0.388 1.792 0.644 -0.098 RESID 22 (I): -5.769 ----- 1.796 -1.718 1.107 -0.148 RESID 23 (S): -2.529 ----- 5.508 -0.830 0.315 0.631 RESID 24 (G): -1.859 ----- 0.283 -0.755 ----- 0.445 RESID 25 (S): -1.076 ----- -1.023 -0.985 1.905 -0.941 RESID 26 (S): -5.984 ----- -1.994 -2.917 0.465 0.373 RESID 27 (P): ----- ----- -1.707 -1.930 0.101 ----- RESID 28 (I): 1.940 ----- 2.111 2.247 -2.747 0.347 RESID 29 (L): -1.257 ----- 1.385 0.175 0.072 0.303 RESID 30 (S): 0.742 ----- ----- 0.579 -0.086 0.525 RESID 31 (I): -5.912 ----- 0.929 -1.525 1.018 0.368 RESID 32 (T): -8.329 ----- 0.131 -0.701 1.445 0.259 RESID 33 (I): -4.976 ----- 1.359 -0.245 1.564 -0.156 RESID 34 (S): -1.024 ----- 2.505 1.276 0.623 0.350 RESID 35 (E): -4.679 ----- 1.283 1.395 0.127 -0.551 RESID 36 (D): 2.092 ----- 1.110 -2.478 0.866 -0.560 RESID 37 (G): -0.598 ----- 0.743 1.418 ----- 0.115 RESID 38 (S): -0.066 ----- 1.166 2.047 -2.865 -0.017 RESID 39 (M): 8.911 ----- 0.769 0.915 -1.913 0.451 RESID 40 (S): 0.563 ----- 1.420 -0.653 0.879 -0.315 RESID 41 (I): 2.947 ----- 0.985 3.252 -2.044 0.587 RESID 42 (K): 3.808 ----- 1.181 -0.193 1.432 0.031 RESID 46 (E): ----- ----- ----- ----- ----- -0.644 RESID 47 (E): 5.341 ----- 1.454 -1.015 1.409 -0.129 RESID 48 (Q): 6.054 ----- 2.433 -1.328 1.645 0.582 RESID 49 (T): 3.292 ----- 2.842 0.033 -0.380 0.814 RESID 50 (L): 0.159 ----- 2.746 -0.988 -2.003 -0.285 RESID 51 (G): 1.219 ----- 1.263 0.153 ----- 0.040 RESID 54 (G): ----- ----- 0.360 -0.245 ----- ----- RESID 55 (S): -0.060 ----- 2.159 -0.049 1.452 -0.105 RESID 56 (G): 3.900 ----- 1.296 0.957 ----- 0.762 RESID 59 (G): ----- ----- 0.724 0.125 ----- ----- RESID 60 (E): 1.065 ----- 0.411 0.610 -0.366 0.416 RESID 61 (F): 1.484 ----- 0.719 -1.268 -0.415 0.555 RESID 62 (A): 4.509 ----- 0.137 0.107 2.035 -0.332 RESID 63 (G): 1.473 ----- 0.587 -0.520 ----- -0.592 RESID 64 (V): -1.487 ----- 2.063 0.408 -1.396 -0.028 RESID 65 (L): 6.097 ----- 2.237 -0.604 -4.426 0.270 RESID 66 (W): -0.448 ----- 1.973 2.497 1.136 -0.546 RESID 67 (D): -2.780 ----- 1.635 1.011 1.048 0.067 RESID 68 (V): -0.721 ----- 1.887 1.776 -2.096 0.437 RESID 69 (P): ----- ----- 1.285 0.525 -0.674 ----- RESID 70 (S): -4.374 ----- -0.080 0.001 0.915 0.214 RESID 73 (P): ----- ----- 0.467 -0.826 -0.554 ----- RESID 74 (V): 6.062 ----- 2.642 -0.618 0.533 0.461 RESID 75 (G): 1.148 ----- 1.209 -0.409 ----- 0.154 RESID 76 (K): -2.516 ----- 2.589 -0.403 -1.226 0.492 RESID 77 (A): 1.025 ----- 1.250 1.691 -1.847 0.105 RESID 81 (D): 1.692 ----- 2.727 0.379 -0.145 -0.388 RESID 82 (G): -0.989 ----- -0.140 0.421 ----- 0.476 RESID 83 (A): -0.675 ----- 1.087 -0.336 0.296 1.450 RESID 84 (Y): -2.885 ----- -0.428 -0.756 2.179 0.528 RESID 85 (R): -6.546 ----- 0.112 -0.109 1.975 0.323 RESID 86 (I): 3.388 ----- 2.056 1.617 -2.681 0.193 RESID 87 (K): 0.637 ----- 0.151 0.019 -0.868 0.784 RESID 88 (Q): -2.631 ----- 2.671 -0.077 -0.652 0.408 RESID 89 (K): 5.855 ----- 1.088 2.283 0.512 1.063 RESID 90 (G): 4.039 ----- 1.645 -0.513 ----- -0.160 RESID 91 (I): 2.976 ----- 0.634 -5.879 0.631 -0.332 RESID 92 (L): 2.362 ----- 0.051 -0.138 -2.302 0.148 RESID 93 (G): 0.246 ----- 1.940 -0.445 ----- -0.231 RESID 94 (Y): 0.175 ----- 1.447 0.920 1.260 0.248 RESID 95 (S): -3.798 ----- 1.092 0.263 -0.921 -0.065 RESID 96 (Q): 2.069 ----- ----- 0.351 -0.115 0.443 RESID 97 (I): 2.710 ----- -0.137 -0.270 -1.196 0.287 RESID 98 (G): 0.072 ----- -0.572 3.269 ----- -0.176 RESID 99 (A): 2.241 ----- 0.155 0.916 1.514 0.841 RESID 100 (G): -6.537 ----- 1.820 2.772 ----- 0.132 RESID 101 (V): -6.972 ----- 1.646 0.547 3.767 0.803 RESID 102 (Y): 4.120 ----- 0.910 0.550 -0.259 0.950 RESID 103 (K): 1.576 ----- -1.204 2.823 0.371 0.578 RESID 104 (E): 3.108 ----- 0.999 -2.071 -1.147 0.322 RESID 105 (G): -0.888 ----- 1.938 0.677 ----- 0.621 RESID 106 (T): 1.160 ----- 1.102 1.145 0.939 -0.005 RESID 107 (F): -3.926 ----- -0.845 0.571 0.550 0.289 RESID 108 (H): -3.012 ----- 0.269 0.299 -0.456 -0.684 RESID 109 (T): -3.799 ----- 1.251 1.126 -2.767 0.551 RESID 110 (M): -2.660 ----- 2.237 0.798 -2.151 0.247 RESID 111 (W): -0.225 ----- 0.895 1.064 -4.557 -0.924 RESID 112 (H): -6.127 ----- -0.348 0.167 -0.142 1.005 RESID 113 (V): 5.167 ----- 0.643 1.500 -0.447 -0.471 RESID 114 (T): -11.758 ----- ----- 0.207 -1.090 -0.959 RESID 115 (R): -0.427 ----- 0.679 0.913 2.803 0.462 RESID 116 (G): -6.932 ----- -0.044 0.473 ----- -0.496 RESID 117 (A): -2.258 ----- 2.308 1.982 -2.172 -0.305 RESID 118 (V): -0.076 ----- -0.280 -4.542 -0.406 -0.032 RESID 119 (L): -3.612 ----- 0.561 -0.558 0.924 -0.191 RESID 120 (M): 4.097 -0.636 ----- ----- -21.736 -0.387 RESID 121 (H): -0.814 ----- -0.775 1.037 1.354 0.508 RESID 122 (K): -0.792 ----- 1.287 -0.475 0.051 1.038 RESID 123 (G): -0.409 ----- 0.510 0.510 ----- -0.060 RESID 124 (K): -2.050 ----- -0.421 0.090 0.227 0.117 RESID 125 (R): -3.985 ----- 1.526 -0.992 1.608 -0.371 RESID 126 (I): 0.531 ----- 2.046 1.055 -2.608 1.098 RESID 127 (E): -4.072 ----- 0.609 1.386 -0.947 -0.019 RESID 129 (S): ----- ----- 0.450 0.292 0.115 ----- RESID 130 (W): 1.812 ----- 0.023 -0.150 -2.459 -0.268 RESID 131 (A): -2.345 ----- 0.730 0.183 1.167 -0.476 RESID 132 (D): -6.622 ----- 0.993 0.147 -0.218 -1.253 RESID 133 (V): 1.577 ----- 0.166 1.077 -0.873 -0.015 RESID 134 (K): 1.812 ----- 0.621 0.820 -0.821 0.125 RESID 135 (K): -1.046 ----- 0.707 0.952 0.630 -0.737 RESID 136 (D): -0.606 ----- 0.658 -0.931 -2.158 -0.348 RESID 137 (L): -0.763 ----- -0.230 0.481 0.686 -0.344 RESID 138 (I): -4.463 ----- -2.517 0.514 -0.209 0.113 RESID 139 (S): 4.523 ----- 1.558 0.147 1.204 1.201 RESID 140 (Y): -1.834 ----- 1.514 -0.395 -0.332 0.956 RESID 141 (G): -2.190 ----- 0.781 1.449 ----- -0.073 RESID 142 (G): -2.477 ----- -0.483 -1.163 ----- -0.621 RESID 143 (G): -4.478 ----- 1.101 -1.235 ----- 0.243 RESID 144 (W): -5.395 ----- 4.681 4.321 -0.660 -0.476 RESID 145 (K): -0.905 ----- 3.340 -1.004 0.366 2.926 RESID 146 (L): -8.129 ----- 1.734 -0.148 -5.046 -2.043 RESID 147 (E): 4.949 ----- 2.567 -0.735 1.588 1.136 RESID 148 (G): 2.293 ----- 1.966 1.698 ----- -0.058 RESID 149 (E): 8.092 ----- 0.663 0.347 -1.031 0.560 RESID 150 (W): 4.978 ----- 0.247 0.329 -2.408 0.723 RESID 151 (K): 5.012 ----- -0.643 0.109 -2.036 0.050 RESID 152 (E): -1.422 ----- 0.721 0.932 -0.680 -0.464 RESID 153 (G): 3.580 ----- 1.017 0.074 ----- -0.702 RESID 154 (E): -2.449 ----- 2.190 1.074 -0.714 0.133 RESID 155 (E): ----- ----- 0.421 1.438 1.720 ----- RESID 156 (V): -7.209 ----- 0.818 -1.639 2.140 0.332 RESID 157 (Q): -8.003 ----- 1.958 -0.084 -2.191 0.525 RESID 158 (V): -1.045 ----- 1.134 1.426 -3.535 0.480 RESID 159 (L): 4.392 ----- -1.797 -0.875 -0.865 -0.515 RESID 160 (A): -4.042 ----- 1.843 1.394 -2.663 -0.529 RESID 161 (L): 2.761 ----- -1.113 -2.091 -1.392 -0.818 RESID 162 (E): -3.914 ----- 1.961 0.753 -1.054 0.065 RESID 163 (P): ----- ----- 1.948 -0.452 0.035 ----- RESID 164 (G): -0.390 ----- 0.768 0.862 ----- 0.323 RESID 165 (K): -1.225 ----- 2.151 -0.771 -0.917 -0.109 RESID 166 (N): 0.637 ----- 0.749 0.526 -1.980 0.382 RESID 167 (P): ----- ----- -0.788 0.839 -0.963 ----- RESID 168 (R): -2.616 ----- -2.938 0.662 1.878 -0.406 RESID 169 (A): -2.833 ----- 0.751 -1.238 1.111 -0.381 RESID 170 (V): -4.320 ----- -1.075 0.177 2.180 -0.143 RESID 171 (Q): -0.075 ----- -0.673 -1.151 1.923 1.092 RESID 172 (T): -5.496 ----- -1.686 0.849 -0.713 0.112 RESID 173 (K): 4.084 ----- -1.070 -0.443 -0.558 -0.444 RESID 174 (P): ----- ----- 2.571 ----- ----- ----- RESID 175 (G): 1.848 ----- 0.932 -1.287 ----- 0.040 RESID 176 (L): 2.492 ----- 1.765 0.797 0.762 0.480 RESID 177 (F): 4.327 ----- 2.065 -2.048 -2.394 1.141 RESID 178 (K): -2.147 ----- 0.894 -0.075 -2.060 0.483 RESID 179 (T): -6.295 ----- 0.158 -1.562 1.875 -0.085 RESID 180 (N): ----- ----- -0.397 -1.538 -1.087 ----- RESID 181 (A): 2.889 ----- 0.266 -0.253 0.854 0.250 RESID 182 (G): 1.637 ----- 2.271 -1.040 ----- 0.328 RESID 183 (T): 1.431 ----- 2.143 0.023 -0.094 0.552 RESID 184 (I): -2.677 ----- 1.491 0.029 2.181 0.627 RESID 185 (G): -1.932 ----- -0.297 2.525 ----- 0.612 RESID 186 (A): -4.354 ----- 1.483 -0.982 -1.313 -1.449 RESID 187 (V): -3.556 ----- 1.499 -1.688 0.285 1.488 RESID 188 (S): 2.790 ----- 1.440 -2.176 -1.288 0.929 RESID 189 (L): -9.064 ----- 0.719 -0.563 0.888 -1.653 RESID 190 (D): 2.012 ----- 0.309 0.188 -0.208 0.561 RESID 191 (F): 0.031 ----- 1.596 -1.885 -0.217 -1.008 RESID 192 (S): -4.163 ----- ----- 1.284 1.366 1.827 RESID 194 (G): ----- ----- 3.395 0.762 ----- ----- RESID 195 (T): 5.989 ----- 1.138 4.177 -1.156 4.347 RESID 196 (S): 8.449 ----- -2.416 0.151 5.236 4.382 RESID 197 (G): -2.274 ----- -1.595 -0.326 ----- 1.644 RESID 198 (S): -3.791 ----- ----- 1.658 -1.286 0.557 RESID 199 (P): ----- ----- -1.750 0.524 -0.455 ----- RESID 200 (I): -3.316 ----- 1.093 -0.743 -0.206 0.242 RESID 201 (I): -0.942 ----- 1.678 0.795 0.541 0.786 RESID 202 (D): -0.012 ----- 1.247 0.032 -0.982 0.356 RESID 203 (K): -6.212 ----- 1.235 -0.571 -0.794 -0.249 RESID 204 (K): 0.964 ----- 0.255 -1.005 -1.297 0.065 RESID 205 (G): 1.900 ----- 1.131 0.560 ----- 0.982 RESID 206 (K): -1.900 ----- 0.364 -0.958 -2.074 0.698 RESID 207 (V): -4.896 ----- 2.131 -0.228 -0.781 0.271 RESID 208 (V): -6.537 ----- 0.231 -0.473 -1.729 0.686 RESID 209 (G): -2.230 ----- -1.524 -0.365 ----- -0.286 RESID 210 (L): -2.760 ----- 1.397 -0.507 -2.510 0.902 RESID 211 (Y): 0.301 ----- -0.938 -1.734 3.142 0.119 RESID 212 (G): -0.778 ----- -1.026 2.713 ----- -0.054 RESID 213 (N): 0.482 ----- -0.148 -0.747 2.809 0.875 RESID 214 (G): 0.797 ----- 0.558 1.845 ----- -0.127 RESID 215 (V): -5.542 ----- -1.577 -1.302 -0.153 -0.372 RESID 216 (V): -0.874 ----- 2.602 -1.832 1.471 -0.675 RESID 217 (T): -3.959 ----- 3.604 0.934 -0.244 0.326 RESID 219 (S): -8.814 ----- 0.690 -0.217 0.691 -1.149 RESID 220 (G): 3.691 ----- 1.395 -0.350 ----- -0.169 RESID 221 (A): 1.088 ----- 0.002 1.629 -2.000 -0.345 RESID 222 (Y): -5.761 ----- 0.434 0.227 2.356 -0.730 RESID 223 (V): -2.964 ----- 1.282 -0.867 -1.481 -0.553 RESID 224 (S): -2.291 ----- 3.883 -0.810 0.721 0.425 RESID 225 (A): 3.767 ----- 3.463 1.859 -0.908 1.320 RESID 226 (I): -0.796 ----- -1.558 0.569 -1.713 -0.361 RESID 227 (A): -1.749 ----- -0.650 1.512 0.290 -0.956 RESID 228 (Q): 5.041 ----- -0.236 -1.134 1.343 -0.101 RESID 229 (T): 0.239 ----- -1.981 -3.725 1.371 -0.609 RESID 230 (E): -4.393 ----- 1.033 0.688 -0.171 -1.101 RESID 231 (K): 4.619 ----- 2.514 -0.161 -1.806 0.451 RESID 232 (S): 3.051 ----- 1.900 0.733 1.172 0.933 RESID 233 (I): -1.510 ----- 1.386 0.547 -2.030 0.127 RESID 234 (E): -3.871 ----- 1.339 0.673 -1.028 0.043 RESID 235 (D): -1.597 ----- -0.427 -0.354 0.003 -0.066 RESID 236 (N): -0.788 ----- -1.165 0.221 -0.512 0.496 RESID 237 (P): ----- ----- 0.497 0.083 0.270 ----- RESID 238 (E): 0.996 ----- -0.531 -1.647 0.456 0.159 RESID 239 (I): 1.698 ----- -0.284 -1.289 -0.096 0.195 DATA CS_STAT_INFO N RMS: 3.731 ppm Count: 207 Average Difference: 0.546 +/- 3.700 ppm DATA CS_STAT_INFO HA RMS: 0.636 ppm Count: 1 Average Difference: 0.636 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.538 ppm Count: 216 Average Difference: -0.835 +/- 1.295 ppm DATA CS_STAT_INFO CA RMS: 1.301 ppm Count: 220 Average Difference: -0.109 +/- 1.300 ppm DATA CS_STAT_INFO CB RMS: 2.231 ppm Count: 189 Average Difference: 0.288 +/- 2.218 ppm DATA CS_STAT_INFO HN RMS: 0.772 ppm Count: 208 Average Difference: -0.180 +/- 0.752 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): C 174.818 174.818 173.603 1.215 RESID 2 (S): CA 58.418 58.418 57.556 0.862 RESID 2 (S): CB 64.052 64.052 64.605 -0.553 RESID 3 (A): N 125.940 125.940 126.364 -0.424 RESID 3 (A): C 177.844 177.844 176.544 1.300 RESID 3 (A): CA 52.489 52.489 53.077 -0.588 RESID 3 (A): CB 19.149 19.149 18.137 1.012 RESID 3 (A): H 8.433 8.433 8.327 0.106 RESID 4 (A): N 123.556 123.556 121.283 2.273 RESID 4 (A): C 177.920 177.920 175.639 2.281 RESID 4 (A): CA 52.100 52.100 52.835 -0.735 RESID 4 (A): CB 19.383 19.383 18.172 1.211 RESID 4 (A): H 8.263 8.263 8.486 -0.223 RESID 5 (D): N 120.523 120.523 116.888 3.635 RESID 5 (D): C 176.127 176.127 174.711 1.416 RESID 5 (D): CA 54.679 54.679 54.062 0.617 RESID 5 (D): CB 41.618 41.618 41.837 -0.219 RESID 5 (D): H 8.261 8.261 7.817 0.444 RESID 6 (L): N 121.097 121.097 121.963 -0.866 RESID 6 (L): C 176.291 176.291 175.225 1.066 RESID 6 (L): CA 54.140 54.140 54.866 -0.726 RESID 6 (L): CB 43.298 43.298 41.572 1.726 RESID 6 (L): H 8.283 8.283 8.028 0.255 RESID 7 (E): N 121.518 121.518 122.930 -1.412 RESID 7 (E): C 176.537 176.537 176.263 0.274 RESID 7 (E): CA 54.411 54.411 54.348 0.063 RESID 7 (E): CB 33.355 33.355 30.159 3.196 RESID 7 (E): H 9.137 9.137 8.565 0.572 RESID 8 (L): N 117.214 117.214 122.516 -5.302 RESID 8 (L): C 178.166 178.166 176.155 2.011 RESID 8 (L): CA 53.556 53.556 53.703 -0.147 RESID 8 (L): CB 44.193 44.193 42.859 1.334 RESID 8 (L): H 8.295 8.295 8.232 0.063 RESID 9 (E): N 120.924 120.924 123.112 -2.188 RESID 9 (E): C 175.277 175.277 175.036 0.241 RESID 9 (E): CA 55.153 55.153 53.483 1.670 RESID 9 (E): CB 34.328 34.328 33.833 0.495 RESID 9 (E): H 8.667 8.667 8.670 -0.003 RESID 10 (R): N 132.313 132.313 122.428 9.885 RESID 10 (R): C 175.970 175.970 175.463 0.507 RESID 10 (R): CA 59.205 59.205 55.760 3.445 RESID 10 (R): CB 28.592 28.592 30.812 -2.220 RESID 10 (R): H 9.451 9.451 8.555 0.896 RESID 11 (A): N 126.988 126.988 129.595 -2.607 RESID 11 (A): C 177.051 177.051 176.266 0.785 RESID 11 (A): CA 52.299 52.299 52.748 -0.449 RESID 11 (A): CB 23.608 23.608 20.021 3.587 RESID 11 (A): H 9.053 9.053 8.676 0.377 RESID 12 (A): N 116.145 116.145 119.843 -3.698 RESID 12 (A): C 175.963 175.963 174.891 1.072 RESID 12 (A): CA 51.944 51.944 51.291 0.652 RESID 12 (A): CB 22.415 22.415 20.268 2.147 RESID 12 (A): H 7.662 7.662 7.829 -0.167 RESID 13 (D): N 119.698 119.698 118.911 0.787 RESID 13 (D): C 176.304 176.304 175.517 0.787 RESID 13 (D): CA 54.141 54.141 52.923 1.218 RESID 13 (D): CB 41.541 41.541 42.846 -1.305 RESID 13 (D): H 8.554 8.554 8.402 0.152 RESID 14 (V): N 121.604 121.604 122.273 -0.669 RESID 14 (V): C 174.782 174.782 175.142 -0.360 RESID 14 (V): CA 63.357 63.357 62.781 0.576 RESID 14 (V): CB 29.899 29.899 31.040 -1.141 RESID 14 (V): H 8.957 8.957 8.533 0.424 RESID 15 (K): N 124.201 124.201 124.490 -0.289 RESID 15 (K): C 173.508 173.508 174.627 -1.119 RESID 15 (K): CA 54.779 54.779 55.068 -0.289 RESID 15 (K): CB 34.011 34.011 35.898 -1.887 RESID 15 (K): H 6.963 6.963 7.560 -0.597 RESID 16 (W): N 123.000 123.000 123.147 -0.147 RESID 16 (W): C 176.334 176.334 175.683 0.651 RESID 16 (W): CA 57.322 57.322 58.010 -0.688 RESID 16 (W): CB 29.141 29.141 29.746 -0.605 RESID 16 (W): H 8.820 8.820 8.500 0.320 RESID 17 (E): N 132.074 132.074 126.730 5.344 RESID 17 (E): C 176.750 176.750 175.738 1.012 RESID 17 (E): CA 54.573 54.573 55.078 -0.505 RESID 17 (E): CB 30.077 30.077 32.240 -2.163 RESID 17 (E): H 9.214 9.214 8.297 0.917 RESID 18 (D): N 126.592 126.592 123.167 3.425 RESID 18 (D): C 177.312 177.312 177.246 0.066 RESID 18 (D): CA 56.970 56.970 56.238 0.732 RESID 18 (D): CB 41.184 41.184 40.411 0.772 RESID 18 (D): H 8.734 8.734 8.402 0.332 RESID 19 (Q): N 117.887 117.887 118.239 -0.352 RESID 19 (Q): C 175.210 175.210 174.674 0.536 RESID 19 (Q): CA 55.079 55.079 54.217 0.862 RESID 19 (Q): CB 27.577 27.577 26.285 1.292 RESID 19 (Q): H 8.751 8.751 8.174 0.577 RESID 20 (A): N 123.133 123.133 124.071 -0.938 RESID 20 (A): C 177.872 177.872 177.549 0.323 RESID 20 (A): CA 51.939 51.939 51.627 0.312 RESID 20 (A): CB 20.176 20.176 19.285 0.891 RESID 20 (A): H 7.358 7.358 7.590 -0.232 RESID 21 (E): N 121.158 121.158 126.435 -5.277 RESID 21 (E): C 174.814 174.814 175.466 -0.652 RESID 21 (E): CA 56.439 56.439 55.040 1.399 RESID 21 (E): CB 30.540 30.540 29.930 0.610 RESID 21 (E): H 8.068 8.068 8.497 -0.429 RESID 22 (I): N 123.532 123.532 127.454 -3.922 RESID 22 (I): C 177.749 177.749 176.136 1.613 RESID 22 (I): CA 59.762 59.762 62.665 -2.903 RESID 22 (I): CB 38.823 38.823 36.951 1.872 RESID 22 (I): H 8.253 8.253 8.687 -0.434 RESID 23 (S): N 120.415 120.415 121.703 -1.288 RESID 23 (S): C 178.931 178.931 175.049 3.882 RESID 23 (S): CA 57.297 57.297 59.185 -1.888 RESID 23 (S): CB 65.028 65.028 65.760 -0.732 RESID 23 (S): H 8.826 8.826 8.473 0.353 RESID 24 (G): N 109.637 109.637 112.869 -3.232 RESID 24 (G): C 173.968 173.968 173.214 0.754 RESID 24 (G): CA 44.986 44.986 46.949 -1.963 RESID 24 (G): H 8.344 8.344 8.085 0.259 RESID 25 (S): N 114.322 114.322 117.201 -2.879 RESID 25 (S): C 173.083 173.083 173.733 -0.650 RESID 25 (S): CA 57.817 57.817 57.257 0.560 RESID 25 (S): CB 64.378 64.378 63.804 0.574 RESID 25 (S): H 7.512 7.512 7.695 -0.183 RESID 26 (S): N 112.681 112.681 119.825 -7.144 RESID 26 (S): C 172.520 172.520 174.108 -1.588 RESID 26 (S): CA 54.532 54.532 57.252 -2.720 RESID 26 (S): CB 63.513 63.513 63.185 0.327 RESID 26 (S): H 8.390 8.390 7.753 0.637 RESID 27 (P): C 175.326 175.326 176.269 -0.943 RESID 27 (P): CA 62.891 62.891 62.519 0.372 RESID 27 (P): CB 32.122 32.122 32.175 -0.053 RESID 28 (I): N 117.805 117.805 118.960 -1.155 RESID 28 (I): C 176.830 176.830 176.287 0.543 RESID 28 (I): CA 60.928 60.928 60.467 0.461 RESID 28 (I): CB 38.464 38.464 36.546 1.918 RESID 28 (I): H 8.068 8.068 8.138 -0.070 RESID 29 (L): N 126.813 126.813 130.496 -3.683 RESID 29 (L): C 176.201 176.201 175.907 0.294 RESID 29 (L): CA 53.655 53.655 53.794 -0.139 RESID 29 (L): CB 46.154 46.154 44.931 1.223 RESID 29 (L): H 8.740 8.740 8.149 0.591 RESID 30 (S): N 118.818 118.818 121.586 -2.768 RESID 30 (S): CA 58.364 58.364 58.324 0.040 RESID 30 (S): CB 63.522 63.522 63.079 0.443 RESID 30 (S): H 8.920 8.920 8.615 0.305 RESID 31 (I): N 119.416 119.416 127.425 -8.009 RESID 31 (I): C 176.112 176.112 175.252 0.860 RESID 31 (I): CA 58.478 58.478 60.212 -1.734 RESID 31 (I): CB 42.961 42.961 41.162 1.799 RESID 31 (I): H 8.291 8.291 7.875 0.416 RESID 32 (T): N 115.858 115.858 121.325 -5.467 RESID 32 (T): C 173.764 173.764 173.706 0.058 RESID 32 (T): CA 60.786 60.786 61.858 -1.072 RESID 32 (T): CB 70.836 70.836 68.400 2.436 RESID 32 (T): H 8.908 8.908 8.333 0.575 RESID 33 (I): N 124.516 124.516 128.309 -3.793 RESID 33 (I): C 177.171 177.171 175.348 1.823 RESID 33 (I): CA 61.153 61.153 60.553 0.600 RESID 33 (I): CB 39.260 39.260 39.460 -0.200 RESID 33 (I): H 8.623 8.623 8.319 0.304 RESID 34 (S): N 123.627 123.627 122.208 1.419 RESID 34 (S): C 176.264 176.264 173.294 2.970 RESID 34 (S): CA 58.294 58.294 57.759 0.535 RESID 34 (S): CB 64.470 64.470 64.589 -0.119 RESID 34 (S): H 8.832 8.832 8.710 0.122 RESID 35 (E): N 119.589 119.589 124.618 -5.029 RESID 35 (E): C 176.550 176.550 175.832 0.718 RESID 35 (E): CA 59.132 59.132 57.748 1.384 RESID 35 (E): CB 28.634 28.634 28.802 -0.168 RESID 35 (E): H 8.838 8.838 9.259 -0.421 RESID 36 (D): N 114.406 114.406 114.799 -0.393 RESID 36 (D): C 177.064 177.064 176.665 0.399 RESID 36 (D): CA 52.677 52.677 55.784 -3.107 RESID 36 (D): CB 39.890 39.890 40.282 -0.393 RESID 36 (D): H 7.709 7.709 8.268 -0.559 RESID 37 (G): N 107.447 107.447 108.388 -0.941 RESID 37 (G): C 175.396 175.396 174.959 0.437 RESID 37 (G): CA 46.784 46.784 45.474 1.310 RESID 37 (G): H 8.064 8.064 7.984 0.080 RESID 38 (S): N 116.895 116.895 117.539 -0.644 RESID 38 (S): C 174.769 174.769 172.996 1.773 RESID 38 (S): CA 58.731 58.731 57.659 1.072 RESID 38 (S): CB 63.539 63.539 65.423 -1.884 RESID 38 (S): H 8.033 8.033 8.050 -0.017 RESID 39 (M): N 125.939 125.939 117.558 8.381 RESID 39 (M): C 176.098 176.098 174.410 1.688 RESID 39 (M): CA 55.144 55.144 54.316 0.828 RESID 39 (M): CB 34.528 34.528 37.043 -2.515 RESID 39 (M): H 9.170 9.170 8.232 0.938 RESID 40 (S): N 114.565 114.565 115.201 -0.636 RESID 40 (S): C 173.430 173.430 172.093 1.337 RESID 40 (S): CA 57.071 57.071 56.477 0.594 RESID 40 (S): CB 65.778 65.778 66.203 -0.425 RESID 40 (S): H 8.443 8.443 8.954 -0.511 RESID 41 (I): N 124.144 124.144 120.361 3.783 RESID 41 (I): C 177.097 177.097 175.615 1.482 RESID 41 (I): CA 62.405 62.405 58.904 3.501 RESID 41 (I): CB 37.829 37.829 41.047 -3.218 RESID 41 (I): H 8.910 8.910 8.460 0.450 RESID 42 (K): N 129.562 129.562 127.700 1.862 RESID 42 (K): C 176.844 176.844 176.096 0.748 RESID 42 (K): CA 57.101 57.101 57.233 -0.132 RESID 42 (K): CB 32.713 32.713 31.921 0.792 RESID 42 (K): H 8.661 8.661 8.312 0.349 RESID 46 (E): H 8.296 8.296 8.405 -0.109 RESID 47 (E): N 122.151 122.151 124.152 -2.001 RESID 47 (E): C 177.260 177.260 174.306 2.954 RESID 47 (E): CA 56.772 56.772 57.287 -0.515 RESID 47 (E): CB 29.912 29.912 30.436 -0.524 RESID 47 (E): H 8.471 8.471 8.433 0.038 RESID 48 (Q): N 121.644 121.644 124.225 -2.581 RESID 48 (Q): C 176.917 176.917 174.220 2.697 RESID 48 (Q): CA 55.839 55.839 55.566 0.273 RESID 48 (Q): CB 29.274 29.274 32.147 -2.873 RESID 48 (Q): H 8.486 8.486 8.444 0.042 RESID 49 (T): N 115.991 115.991 117.519 -1.528 RESID 49 (T): C 175.373 175.373 174.120 1.253 RESID 49 (T): CA 61.987 61.987 61.668 0.319 RESID 49 (T): CB 69.915 69.915 69.854 0.061 RESID 49 (T): H 8.271 8.271 8.421 -0.150 RESID 50 (L): N 124.864 124.864 118.356 6.508 RESID 50 (L): C 178.744 178.744 176.967 1.777 RESID 50 (L): CA 55.600 55.600 56.141 -0.541 RESID 50 (L): CB 41.789 41.789 43.422 -1.633 RESID 50 (L): H 8.387 8.387 8.359 0.028 RESID 51 (G): N 109.791 109.791 107.170 2.621 RESID 51 (G): C 175.578 175.578 175.459 0.119 RESID 51 (G): CA 45.461 45.461 45.937 -0.476 RESID 51 (G): H 8.442 8.442 8.521 -0.079 RESID 54 (G): C 175.240 175.240 174.034 1.206 RESID 54 (G): CA 44.919 44.919 44.836 0.083 RESID 55 (S): N 115.566 115.566 116.805 -1.239 RESID 55 (S): C 176.034 176.034 175.870 0.164 RESID 55 (S): CA 58.579 58.579 58.663 -0.084 RESID 55 (S): CB 63.944 63.944 64.028 -0.084 RESID 55 (S): H 8.364 8.364 8.233 0.131 RESID 56 (G): N 110.809 110.809 109.485 1.324 RESID 56 (G): C 175.569 175.569 174.298 1.271 RESID 56 (G): CA 45.599 45.599 44.903 0.696 RESID 56 (G): H 8.533 8.533 8.732 -0.199 RESID 59 (G): C 174.320 174.320 174.932 -0.612 RESID 59 (G): CA 45.298 45.298 44.746 0.552 RESID 60 (E): N 121.154 121.154 120.767 0.387 RESID 60 (E): C 177.130 177.130 176.931 0.199 RESID 60 (E): CA 56.817 56.817 58.414 -1.597 RESID 60 (E): CB 29.884 29.884 29.282 0.602 RESID 60 (E): H 8.309 8.309 8.146 0.163 RESID 61 (F): N 120.679 120.679 118.375 2.304 RESID 61 (F): C 176.283 176.283 175.338 0.945 RESID 61 (F): CA 57.649 57.649 60.493 -2.844 RESID 61 (F): CB 39.121 39.121 38.867 0.254 RESID 61 (F): H 8.336 8.336 7.724 0.612 RESID 62 (A): N 126.042 126.042 121.295 4.747 RESID 62 (A): C 178.416 178.416 178.063 0.353 RESID 62 (A): CA 52.718 52.718 52.008 0.710 RESID 62 (A): CB 19.000 19.000 19.722 -0.722 RESID 62 (A): H 8.117 8.117 7.270 0.847 RESID 63 (G): N 107.177 107.177 108.760 -1.583 RESID 63 (G): C 174.354 174.354 173.172 1.182 RESID 63 (G): CA 45.255 45.255 44.662 0.593 RESID 63 (G): H 7.633 7.633 7.924 -0.291 RESID 64 (V): N 119.038 119.038 122.985 -3.947 RESID 64 (V): C 176.436 176.436 176.909 -0.473 RESID 64 (V): CA 62.228 62.228 60.237 1.991 RESID 64 (V): CB 32.332 32.332 33.604 -1.272 RESID 64 (V): H 7.828 7.828 7.822 0.006 RESID 65 (L): N 125.286 125.286 118.822 6.464 RESID 65 (L): C 177.003 177.003 175.377 1.626 RESID 65 (L): CA 54.757 54.757 54.958 -0.201 RESID 65 (L): CB 41.759 41.759 42.093 -0.334 RESID 65 (L): H 8.108 8.108 7.995 0.113 RESID 66 (W): N 121.659 121.659 119.295 2.364 RESID 66 (W): C 176.126 176.126 174.145 1.981 RESID 66 (W): CA 56.961 56.961 54.831 2.130 RESID 66 (W): CB 29.776 29.776 31.154 -1.378 RESID 66 (W): H 7.952 7.952 8.312 -0.360 RESID 67 (D): N 121.666 121.666 120.242 1.424 RESID 67 (D): C 176.127 176.127 173.913 2.214 RESID 67 (D): CA 54.200 54.200 54.628 -0.428 RESID 67 (D): CB 41.457 41.457 41.087 0.370 RESID 67 (D): H 8.266 8.266 8.617 -0.352 RESID 68 (V): N 121.036 121.036 114.908 6.128 RESID 68 (V): C 175.255 175.255 173.318 1.937 RESID 68 (V): CA 59.916 59.916 57.975 1.941 RESID 68 (V): CB 32.229 32.229 33.840 -1.611 RESID 68 (V): H 7.954 7.954 7.505 0.449 RESID 69 (P): C 177.494 177.494 176.283 1.211 RESID 69 (P): CA 63.246 63.246 63.161 0.085 RESID 69 (P): CB 31.634 31.634 31.599 0.036 RESID 70 (S): N 117.420 117.420 121.614 -4.194 RESID 70 (S): C 172.881 172.881 172.744 0.137 RESID 70 (S): CA 56.807 56.807 55.794 1.013 RESID 70 (S): CB 63.403 63.403 63.135 0.269 RESID 70 (S): H 8.402 8.402 8.057 0.345 RESID 73 (P): C 177.762 177.762 177.393 0.369 RESID 73 (P): CA 63.000 63.000 63.095 -0.095 RESID 73 (P): CB 31.595 31.595 31.857 -0.262 RESID 74 (V): N 119.837 119.837 115.982 3.855 RESID 74 (V): C 177.459 177.459 176.049 1.410 RESID 74 (V): CA 62.384 62.384 64.265 -1.881 RESID 74 (V): CB 32.410 32.410 30.983 1.427 RESID 74 (V): H 8.187 8.187 8.434 -0.247 RESID 75 (G): N 112.072 112.072 106.278 5.794 RESID 75 (G): C 174.507 174.507 174.999 -0.492 RESID 75 (G): CA 45.145 45.145 44.679 0.466 RESID 75 (G): H 8.430 8.430 7.847 0.583 RESID 76 (K): N 121.004 121.004 120.151 0.853 RESID 76 (K): C 177.041 177.041 175.326 1.715 RESID 76 (K): CA 56.142 56.142 58.187 -2.045 RESID 76 (K): CB 32.895 32.895 31.538 1.357 RESID 76 (K): H 8.207 8.207 8.301 -0.094 RESID 77 (A): N 124.982 124.982 124.298 0.684 RESID 77 (A): C 178.111 178.111 176.578 1.533 RESID 77 (A): CA 52.860 52.860 52.980 -0.119 RESID 77 (A): CB 18.986 18.986 17.992 0.994 RESID 77 (A): H 8.431 8.431 7.606 0.825 RESID 81 (D): N 119.416 119.416 116.127 3.289 RESID 81 (D): C 177.906 177.906 176.787 1.119 RESID 81 (D): CA 55.828 55.828 54.150 1.678 RESID 81 (D): CB 40.359 40.359 41.062 -0.703 RESID 81 (D): H 7.783 7.783 8.292 -0.509 RESID 82 (G): N 107.560 107.560 108.864 -1.304 RESID 82 (G): C 172.007 172.007 172.125 -0.118 RESID 82 (G): CA 45.403 45.403 45.723 -0.320 RESID 82 (G): H 8.798 8.798 8.854 -0.056 RESID 83 (A): N 122.533 122.533 124.337 -1.804 RESID 83 (A): C 177.344 177.344 176.276 1.068 RESID 83 (A): CA 50.920 50.920 51.111 -0.191 RESID 83 (A): CB 19.604 19.604 19.270 0.334 RESID 83 (A): H 9.377 9.377 7.852 1.525 RESID 84 (Y): N 122.717 122.717 124.358 -1.641 RESID 84 (Y): C 175.579 175.579 176.497 -0.918 RESID 84 (Y): CA 57.131 57.131 58.563 -1.432 RESID 84 (Y): CB 42.788 42.788 40.596 2.192 RESID 84 (Y): H 9.506 9.506 8.574 0.932 RESID 85 (R): N 116.594 116.594 119.891 -3.297 RESID 85 (R): C 175.587 175.587 175.883 -0.296 RESID 85 (R): CA 55.330 55.330 55.339 -0.009 RESID 85 (R): CB 32.676 32.676 32.756 -0.080 RESID 85 (R): H 9.170 9.170 8.811 0.359 RESID 86 (I): N 121.076 121.076 121.828 -0.752 RESID 86 (I): C 176.096 176.096 173.476 2.620 RESID 86 (I): CA 61.131 61.131 60.772 0.359 RESID 86 (I): CB 38.654 38.654 40.534 -1.880 RESID 86 (I): H 8.816 8.816 8.559 0.258 RESID 87 (K): N 126.301 126.301 129.016 -2.715 RESID 87 (K): C 174.688 174.688 174.010 0.678 RESID 87 (K): CA 54.547 54.547 54.218 0.329 RESID 87 (K): CB 35.732 35.732 36.215 -0.483 RESID 87 (K): H 9.562 9.562 8.703 0.859 RESID 88 (Q): N 121.343 121.343 125.905 -4.562 RESID 88 (Q): C 176.135 176.135 173.968 2.167 RESID 88 (Q): CA 54.389 54.389 53.846 0.542 RESID 88 (Q): CB 32.781 32.781 33.555 -0.774 RESID 88 (Q): H 9.180 9.180 8.610 0.570 RESID 89 (K): N 131.180 131.180 127.067 4.113 RESID 89 (K): C 176.300 176.300 175.386 0.914 RESID 89 (K): CA 57.509 57.509 55.484 2.025 RESID 89 (K): CB 32.282 32.282 31.503 0.779 RESID 89 (K): H 9.184 9.184 8.108 1.076 RESID 90 (G): N 115.574 115.574 110.563 5.011 RESID 90 (G): C 175.100 175.100 174.228 0.872 RESID 90 (G): CA 44.353 44.353 44.905 -0.552 RESID 90 (G): H 7.976 7.976 7.985 -0.009 RESID 91 (I): N 120.578 120.578 117.049 3.529 RESID 91 (I): C 176.607 176.607 174.684 1.923 RESID 91 (I): CA 58.446 58.446 62.653 -4.207 RESID 91 (I): CB 37.677 37.677 34.859 2.818 RESID 91 (I): H 8.412 8.412 8.441 -0.029 RESID 92 (L): N 118.690 118.690 118.595 0.095 RESID 92 (L): C 177.453 177.453 175.745 1.708 RESID 92 (L): CA 54.556 54.556 55.560 -1.004 RESID 92 (L): CB 41.478 41.478 42.934 -1.456 RESID 92 (L): H 8.300 8.300 8.021 0.279 RESID 93 (G): N 107.203 107.203 106.206 0.997 RESID 93 (G): C 174.004 174.004 172.512 1.492 RESID 93 (G): CA 44.548 44.548 44.821 -0.273 RESID 93 (G): H 7.405 7.405 7.472 -0.067 RESID 94 (Y): N 120.715 120.715 121.351 -0.636 RESID 94 (Y): C 177.338 177.338 175.327 2.011 RESID 94 (Y): CA 58.629 58.629 59.556 -0.927 RESID 94 (Y): CB 40.670 40.670 37.600 3.070 RESID 94 (Y): H 8.964 8.964 8.423 0.541 RESID 95 (S): N 115.389 115.389 118.798 -3.409 RESID 95 (S): C 174.208 174.208 172.708 1.500 RESID 95 (S): CA 57.526 57.526 57.257 0.269 RESID 95 (S): CB 65.490 65.490 66.161 -0.671 RESID 95 (S): H 8.603 8.603 8.643 -0.040 RESID 96 (Q): N 125.159 125.159 126.945 -1.786 RESID 96 (Q): CA 56.214 56.214 55.428 0.785 RESID 96 (Q): CB 28.207 28.207 29.640 -1.433 RESID 96 (Q): H 9.368 9.368 9.077 0.291 RESID 97 (I): N 119.920 119.920 121.075 -1.155 RESID 97 (I): C 175.406 175.406 175.319 0.087 RESID 97 (I): CA 60.743 60.743 60.332 0.411 RESID 97 (I): CB 38.883 38.883 39.554 -0.671 RESID 97 (I): H 8.646 8.646 8.791 -0.145 RESID 98 (G): N 107.772 107.772 106.980 0.792 RESID 98 (G): C 171.754 171.754 172.384 -0.630 RESID 98 (G): CA 46.304 46.304 43.161 3.143 RESID 98 (G): H 7.696 7.696 7.706 -0.010 RESID 99 (A): N 123.594 123.594 121.131 2.463 RESID 99 (A): C 176.061 176.061 176.121 -0.060 RESID 99 (A): CA 50.975 50.975 50.266 0.709 RESID 99 (A): CB 23.502 23.502 21.482 2.020 RESID 99 (A): H 9.138 9.138 8.179 0.959 RESID 100 (G): N 104.159 104.159 109.605 -5.446 RESID 100 (G): C 173.928 173.928 172.867 1.061 RESID 100 (G): CA 46.905 46.905 43.142 3.763 RESID 100 (G): H 8.789 8.789 8.278 0.511 RESID 101 (V): N 115.725 115.725 118.424 -2.699 RESID 101 (V): C 175.575 175.575 173.644 1.931 RESID 101 (V): CA 59.960 59.960 60.965 -1.004 RESID 101 (V): CB 36.539 36.539 35.295 1.244 RESID 101 (V): H 8.390 8.390 7.480 0.910 RESID 102 (Y): N 134.432 134.432 128.775 5.657 RESID 102 (Y): C 175.713 175.713 172.689 3.024 RESID 102 (Y): CA 57.449 57.449 56.450 1.000 RESID 102 (Y): CB 41.243 41.243 41.682 -0.439 RESID 102 (Y): H 10.090 10.090 8.902 1.188 RESID 103 (K): N 127.768 127.768 125.388 2.380 RESID 103 (K): C 175.474 175.474 175.850 -0.376 RESID 103 (K): CA 56.447 56.447 54.803 1.644 RESID 103 (K): CB 36.408 36.408 35.898 0.510 RESID 103 (K): H 8.975 8.975 8.395 0.580 RESID 104 (E): N 126.073 126.073 121.531 4.542 RESID 104 (E): C 177.314 177.314 176.313 1.001 RESID 104 (E): CA 56.763 56.763 58.726 -1.963 RESID 104 (E): CB 27.964 27.964 28.747 -0.783 RESID 104 (E): H 9.303 9.303 8.908 0.395 RESID 105 (G): N 104.651 104.651 106.166 -1.515 RESID 105 (G): C 174.420 174.420 172.896 1.524 RESID 105 (G): CA 45.847 45.847 45.337 0.510 RESID 105 (G): H 8.586 8.586 8.215 0.371 RESID 106 (T): N 117.019 117.019 116.847 0.172 RESID 106 (T): C 172.846 172.846 172.207 0.639 RESID 106 (T): CA 60.955 60.955 61.329 -0.374 RESID 106 (T): CB 71.878 71.878 70.462 1.416 RESID 106 (T): H 7.478 7.478 7.992 -0.514 RESID 107 (F): N 126.127 126.127 130.479 -4.352 RESID 107 (F): C 173.267 173.267 173.891 -0.624 RESID 107 (F): CA 57.375 57.375 56.479 0.896 RESID 107 (F): CB 40.046 40.046 40.773 -0.727 RESID 107 (F): H 9.007 9.007 9.035 -0.028 RESID 108 (H): N 126.799 126.799 130.441 -3.642 RESID 108 (H): C 174.178 174.178 173.717 0.461 RESID 108 (H): CA 55.778 55.778 54.536 1.242 RESID 108 (H): CB 30.587 30.587 31.326 -0.739 RESID 108 (H): H 7.972 7.972 8.502 -0.530 RESID 109 (T): N 116.641 116.641 119.761 -3.120 RESID 109 (T): C 173.754 173.754 172.926 0.828 RESID 109 (T): CA 60.602 60.602 59.706 0.895 RESID 109 (T): CB 67.918 67.918 70.854 -2.936 RESID 109 (T): H 8.946 8.946 8.910 0.036 RESID 110 (M): N 116.709 116.709 118.610 -1.901 RESID 110 (M): C 177.998 177.998 174.551 3.447 RESID 110 (M): CA 55.200 55.200 55.092 0.108 RESID 110 (M): CB 33.671 33.671 35.745 -2.074 RESID 110 (M): H 8.638 8.638 8.350 0.288 RESID 111 (W): N 125.294 125.294 125.328 -0.034 RESID 111 (W): C 178.725 178.725 177.511 1.214 RESID 111 (W): CA 61.379 61.379 60.237 1.142 RESID 111 (W): CB 27.279 27.279 31.916 -4.637 RESID 111 (W): H 7.426 7.426 8.774 -1.348 RESID 112 (H): N 111.409 111.409 117.623 -6.214 RESID 112 (H): C 175.936 175.936 176.139 -0.203 RESID 112 (H): CA 58.899 58.899 58.803 0.095 RESID 112 (H): CB 28.972 28.972 29.686 -0.714 RESID 112 (H): H 9.145 9.145 8.177 0.968 RESID 113 (V): N 119.200 119.200 113.132 6.068 RESID 113 (V): C 176.295 176.295 175.913 0.382 RESID 113 (V): CA 65.278 65.278 63.325 1.953 RESID 113 (V): CB 30.980 30.980 32.383 -1.403 RESID 113 (V): H 7.044 7.044 7.636 -0.592 RESID 114 (T): N 100.665 100.665 113.400 -12.735 RESID 114 (T): CA 60.972 60.972 61.368 -0.396 RESID 114 (T): CB 69.811 69.811 71.612 -1.801 RESID 114 (T): H 6.258 6.258 7.339 -1.081 RESID 115 (R): N 120.963 120.963 123.525 -2.562 RESID 115 (R): C 176.193 176.193 175.896 0.297 RESID 115 (R): CA 56.335 56.335 55.964 0.371 RESID 115 (R): CB 31.507 31.507 28.623 2.884 RESID 115 (R): H 8.904 8.904 8.515 0.389 RESID 116 (G): N 100.910 100.910 106.611 -5.701 RESID 116 (G): C 173.731 173.731 173.410 0.321 RESID 116 (G): CA 44.962 44.962 44.587 0.374 RESID 116 (G): H 6.809 6.809 7.461 -0.652 RESID 117 (A): N 120.615 120.615 122.196 -1.581 RESID 117 (A): C 178.516 178.516 176.003 2.513 RESID 117 (A): CA 52.264 52.264 50.536 1.728 RESID 117 (A): CB 19.398 19.398 20.529 -1.131 RESID 117 (A): H 7.333 7.333 7.651 -0.318 RESID 118 (V): N 120.310 120.310 119.437 0.873 RESID 118 (V): C 174.718 174.718 175.104 -0.386 RESID 118 (V): CA 58.428 58.428 61.234 -2.806 RESID 118 (V): CB 31.917 31.917 33.529 -1.612 RESID 118 (V): H 8.421 8.421 8.063 0.358 RESID 119 (L): N 122.335 122.335 126.150 -3.815 RESID 119 (L): C 176.670 176.670 176.685 -0.015 RESID 119 (L): CA 52.937 52.937 54.275 -1.338 RESID 119 (L): CB 44.403 44.403 42.817 1.586 RESID 119 (L): H 7.921 7.921 8.364 -0.443 RESID 120 (M): N 116.682 116.682 114.153 2.529 RESID 120 (M): HA 4.313 4.313 4.853 -0.540 RESID 120 (M): CB 14.262 14.262 35.560 -21.298 RESID 120 (M): H 8.260 8.260 8.696 -0.436 RESID 121 (H): N 119.848 119.848 118.034 1.814 RESID 121 (H): C 175.263 175.263 174.645 0.618 RESID 121 (H): CA 56.430 56.430 56.984 -0.554 RESID 121 (H): CB 32.123 32.123 33.125 -1.002 RESID 121 (H): H 8.821 8.821 8.457 0.364 RESID 122 (K): N 128.348 128.348 127.190 1.158 RESID 122 (K): C 177.400 177.400 176.346 1.054 RESID 122 (K): CA 57.092 57.092 57.802 -0.710 RESID 122 (K): CB 29.525 29.525 31.243 -1.718 RESID 122 (K): H 9.511 9.511 8.926 0.585 RESID 123 (G): N 104.334 104.334 102.315 2.019 RESID 123 (G): C 174.443 174.443 174.365 0.078 RESID 123 (G): CA 45.310 45.310 44.879 0.431 RESID 123 (G): H 8.780 8.780 8.666 0.114 RESID 124 (K): N 121.861 121.861 120.069 1.792 RESID 124 (K): C 175.658 175.658 174.327 1.331 RESID 124 (K): CA 55.025 55.025 54.635 0.390 RESID 124 (K): CB 33.198 33.198 35.704 -2.506 RESID 124 (K): H 7.884 7.884 7.815 0.069 RESID 125 (R): N 123.381 123.381 123.658 -0.277 RESID 125 (R): C 177.103 177.103 174.655 2.448 RESID 125 (R): CA 56.187 56.187 55.566 0.620 RESID 125 (R): CB 31.811 31.811 32.871 -1.060 RESID 125 (R): H 8.408 8.408 8.542 -0.134 RESID 126 (I): N 125.675 125.675 128.232 -2.557 RESID 126 (I): C 175.636 175.636 174.962 0.674 RESID 126 (I): CA 61.145 61.145 60.528 0.617 RESID 126 (I): CB 39.048 39.048 39.671 -0.623 RESID 126 (I): H 9.392 9.392 8.395 0.998 RESID 127 (E): N 125.106 125.106 128.398 -3.292 RESID 127 (E): C 175.572 175.572 174.523 1.049 RESID 127 (E): CA 54.564 54.564 53.994 0.570 RESID 127 (E): CB 29.392 29.392 29.729 -0.337 RESID 127 (E): H 8.656 8.656 8.807 -0.151 RESID 129 (S): C 174.227 174.227 173.992 0.235 RESID 129 (S): CA 59.132 59.132 58.483 0.649 RESID 129 (S): CB 65.312 65.312 65.259 0.053 RESID 130 (W): N 123.643 123.643 122.486 1.157 RESID 130 (W): C 173.323 173.323 173.463 -0.140 RESID 130 (W): CA 58.046 58.046 57.922 0.124 RESID 130 (W): CB 30.110 30.110 32.773 -2.663 RESID 130 (W): H 7.872 7.872 8.033 -0.161 RESID 131 (A): N 125.303 125.303 129.017 -3.714 RESID 131 (A): C 175.239 175.239 174.603 0.636 RESID 131 (A): CA 51.751 51.751 51.916 -0.165 RESID 131 (A): CB 22.736 22.736 21.534 1.202 RESID 131 (A): H 7.125 7.125 7.934 -0.809 RESID 132 (D): N 117.019 117.019 123.814 -6.795 RESID 132 (D): C 176.939 176.939 175.954 0.985 RESID 132 (D): CA 53.270 53.270 53.599 -0.329 RESID 132 (D): CB 43.930 43.930 44.526 -0.596 RESID 132 (D): H 7.478 7.478 8.870 -1.392 RESID 133 (V): N 125.305 125.305 123.981 1.324 RESID 133 (V): C 177.366 177.366 176.870 0.496 RESID 133 (V): CA 65.864 65.864 64.569 1.296 RESID 133 (V): CB 30.649 30.649 31.398 -0.750 RESID 133 (V): H 8.319 8.319 8.437 -0.118 RESID 134 (K): N 120.649 120.649 119.006 1.643 RESID 134 (K): C 178.941 178.941 178.183 0.758 RESID 134 (K): CA 59.541 59.541 58.503 1.038 RESID 134 (K): CB 31.672 31.672 32.316 -0.644 RESID 134 (K): H 7.707 7.707 7.732 -0.025 RESID 135 (K): N 115.496 115.496 116.824 -1.328 RESID 135 (K): C 176.980 176.980 176.435 0.545 RESID 135 (K): CA 57.092 57.092 55.590 1.502 RESID 135 (K): CB 33.285 33.285 32.892 0.393 RESID 135 (K): H 7.589 7.589 8.353 -0.764 RESID 136 (D): N 116.809 116.809 117.073 -0.264 RESID 136 (D): C 175.653 175.653 174.813 0.840 RESID 136 (D): CA 54.359 54.359 55.305 -0.946 RESID 136 (D): CB 37.604 37.604 40.382 -2.778 RESID 136 (D): H 7.989 7.989 8.457 -0.468 RESID 137 (L): N 117.085 117.085 118.211 -1.126 RESID 137 (L): C 175.118 175.118 175.200 -0.082 RESID 137 (L): CA 54.467 54.467 54.507 -0.040 RESID 137 (L): CB 46.512 46.512 46.089 0.423 RESID 137 (L): H 7.761 7.761 8.234 -0.473 RESID 138 (I): N 117.920 117.920 122.477 -4.557 RESID 138 (I): C 172.151 172.151 174.222 -2.071 RESID 138 (I): CA 60.392 60.392 59.909 0.483 RESID 138 (I): CB 41.626 41.626 41.887 -0.261 RESID 138 (I): H 8.631 8.631 8.471 0.160 RESID 139 (S): N 120.911 120.911 118.147 2.764 RESID 139 (S): C 174.585 174.585 173.025 1.560 RESID 139 (S): CA 57.041 57.041 56.440 0.601 RESID 139 (S): CB 67.794 67.794 66.297 1.497 RESID 139 (S): H 10.014 10.014 8.706 1.308 RESID 140 (Y): N 120.343 120.343 123.043 -2.700 RESID 140 (Y): C 176.448 176.448 176.792 -0.344 RESID 140 (Y): CA 57.366 57.366 56.966 0.400 RESID 140 (Y): CB 41.005 41.005 41.164 -0.159 RESID 140 (Y): H 9.434 9.434 8.871 0.563 RESID 141 (G): N 112.307 112.307 111.348 0.959 RESID 141 (G): C 173.853 173.853 174.327 -0.474 RESID 141 (G): CA 46.067 46.067 45.338 0.729 RESID 141 (G): H 8.438 8.438 9.226 -0.788 RESID 142 (G): N 107.578 107.578 107.415 0.163 RESID 142 (G): C 173.376 173.376 173.075 0.301 RESID 142 (G): CA 44.472 44.472 44.819 -0.347 RESID 142 (G): H 7.476 7.476 7.724 -0.248 RESID 143 (G): N 105.755 105.755 108.348 -2.593 RESID 143 (G): C 173.011 173.011 174.740 -1.729 RESID 143 (G): CA 43.928 43.928 43.851 0.077 RESID 143 (G): H 8.367 8.367 8.505 -0.138 RESID 144 (W): N 119.398 119.398 124.851 -5.453 RESID 144 (W): C 179.015 179.015 174.521 4.494 RESID 144 (W): CA 59.983 59.983 55.418 4.565 RESID 144 (W): CB 29.717 29.717 29.000 0.717 RESID 144 (W): H 8.013 8.013 8.368 -0.355 RESID 145 (K): N 127.239 127.239 125.370 1.869 RESID 145 (K): C 177.583 177.583 174.302 3.281 RESID 145 (K): CA 54.198 54.198 55.334 -1.136 RESID 145 (K): CB 34.922 34.922 33.164 1.758 RESID 145 (K): H 11.388 11.388 8.064 3.324 RESID 146 (L): N 117.331 117.331 125.058 -7.727 RESID 146 (L): C 177.962 177.962 177.282 0.680 RESID 146 (L): CA 55.294 55.294 55.510 -0.216 RESID 146 (L): CB 38.844 38.844 43.892 -5.048 RESID 146 (L): H 5.842 5.842 8.404 -2.562 RESID 147 (E): N 120.679 120.679 117.807 2.872 RESID 147 (E): C 177.813 177.813 176.434 1.379 RESID 147 (E): CA 56.067 56.067 56.738 -0.671 RESID 147 (E): CB 32.477 32.477 30.094 2.383 RESID 147 (E): H 9.137 9.137 7.709 1.428 RESID 148 (G): N 108.928 108.928 110.649 -1.721 RESID 148 (G): C 173.596 173.596 173.199 0.397 RESID 148 (G): CA 46.572 46.572 46.282 0.290 RESID 148 (G): H 7.737 7.737 8.439 -0.702 RESID 149 (E): N 125.431 125.431 125.308 0.123 RESID 149 (E): C 176.088 176.088 175.460 0.628 RESID 149 (E): CA 54.544 54.544 54.844 -0.300 RESID 149 (E): CB 32.087 32.087 30.910 1.177 RESID 149 (E): H 8.778 8.778 8.489 0.289 RESID 150 (W): N 129.539 129.539 127.511 2.028 RESID 150 (W): C 175.394 175.394 175.775 -0.381 RESID 150 (W): CA 59.394 59.394 57.261 2.133 RESID 150 (W): CB 27.694 27.694 29.214 -1.520 RESID 150 (W): H 9.492 9.492 8.543 0.949 RESID 151 (K): N 130.080 130.080 129.160 0.920 RESID 151 (K): C 173.707 173.707 176.123 -2.416 RESID 151 (K): CA 53.896 53.896 55.532 -1.636 RESID 151 (K): CB 33.185 33.185 33.916 -0.731 RESID 151 (K): H 7.342 7.342 8.514 -1.172 RESID 152 (E): N 121.134 121.134 126.055 -4.921 RESID 152 (E): C 177.820 177.820 176.826 0.994 RESID 152 (E): CA 57.624 57.624 57.462 0.162 RESID 152 (E): CB 28.808 28.808 29.514 -0.706 RESID 152 (E): H 7.520 7.520 8.820 -1.300 RESID 153 (G): N 112.956 112.956 113.522 -0.566 RESID 153 (G): C 174.929 174.929 174.373 0.556 RESID 153 (G): CA 45.126 45.126 44.974 0.152 RESID 153 (G): H 7.877 7.877 8.593 -0.716 RESID 154 (E): N 119.757 119.757 125.340 -5.583 RESID 154 (E): C 178.104 178.104 176.203 1.901 RESID 154 (E): CA 56.330 56.330 55.726 0.604 RESID 154 (E): CB 30.049 30.049 29.754 0.295 RESID 154 (E): H 7.888 7.888 8.179 -0.291 RESID 155 (E): C 176.332 176.332 175.883 0.449 RESID 155 (E): CA 57.259 57.259 56.691 0.568 RESID 155 (E): CB 31.415 31.415 30.657 0.758 RESID 156 (V): N 109.669 109.669 114.114 -4.445 RESID 156 (V): C 175.639 175.639 174.327 1.312 RESID 156 (V): CA 58.758 58.758 58.893 -0.135 RESID 156 (V): CB 35.717 35.717 33.831 1.886 RESID 156 (V): H 8.815 8.815 8.050 0.765 RESID 157 (Q): N 116.392 116.392 116.000 0.392 RESID 157 (Q): C 176.745 176.745 174.376 2.369 RESID 157 (Q): CA 53.863 53.863 53.972 -0.109 RESID 157 (Q): CB 29.762 29.762 32.905 -3.143 RESID 157 (Q): H 9.084 9.084 8.444 0.640 RESID 158 (V): N 121.041 121.041 119.314 1.727 RESID 158 (V): C 175.316 175.316 173.773 1.543 RESID 158 (V): CA 61.477 61.477 59.172 2.305 RESID 158 (V): CB 31.391 31.391 36.239 -4.848 RESID 158 (V): H 8.896 8.896 8.437 0.459 RESID 159 (L): N 131.624 131.624 127.477 4.147 RESID 159 (L): C 173.643 173.643 175.925 -2.282 RESID 159 (L): CA 53.179 53.179 53.603 -0.424 RESID 159 (L): CB 39.144 39.144 41.246 -2.102 RESID 159 (L): H 8.280 8.280 7.925 0.355 RESID 160 (A): N 123.063 123.063 127.506 -4.443 RESID 160 (A): C 179.069 179.069 176.446 2.623 RESID 160 (A): CA 52.516 52.516 51.062 1.454 RESID 160 (A): CB 16.726 16.726 18.979 -2.253 RESID 160 (A): H 7.798 7.798 8.638 -0.840 RESID 161 (L): N 129.664 129.664 126.708 2.956 RESID 161 (L): C 175.504 175.504 176.278 -0.774 RESID 161 (L): CA 52.168 52.168 54.352 -2.184 RESID 161 (L): CB 38.848 38.848 41.666 -2.818 RESID 161 (L): H 7.838 7.838 8.649 -0.811 RESID 162 (E): N 120.301 120.301 123.741 -3.440 RESID 162 (E): C 176.904 176.904 174.561 2.343 RESID 162 (E): CA 54.846 54.846 52.461 2.385 RESID 162 (E): CB 29.629 29.629 30.506 -0.878 RESID 162 (E): H 7.987 7.987 8.230 -0.243 RESID 163 (P): C 178.600 178.600 177.126 1.474 RESID 163 (P): CA 63.797 63.797 63.959 -0.162 RESID 163 (P): CB 31.636 31.636 30.930 0.706 RESID 164 (G): N 111.390 111.390 113.171 -1.781 RESID 164 (G): C 174.128 174.128 174.465 -0.337 RESID 164 (G): CA 45.905 45.905 45.658 0.247 RESID 164 (G): H 8.890 8.890 8.698 0.192 RESID 165 (K): N 118.153 118.153 120.650 -2.497 RESID 165 (K): C 177.003 177.003 175.820 1.183 RESID 165 (K): CA 53.747 53.747 55.022 -1.275 RESID 165 (K): CB 35.003 35.003 34.252 0.751 RESID 165 (K): H 7.748 7.748 7.750 -0.002 RESID 166 (N): N 120.270 120.270 118.704 1.566 RESID 166 (N): C 174.540 174.540 173.818 0.722 RESID 166 (N): CA 52.401 52.401 51.984 0.417 RESID 166 (N): CB 36.257 36.257 37.933 -1.676 RESID 166 (N): H 8.753 8.753 8.421 0.332 RESID 167 (P): C 175.435 175.435 176.009 -0.574 RESID 167 (P): CA 63.809 63.809 63.293 0.516 RESID 167 (P): CB 31.247 31.247 31.442 -0.195 RESID 168 (R): N 122.982 122.982 126.036 -3.054 RESID 168 (R): C 172.844 172.844 175.469 -2.625 RESID 168 (R): CA 55.388 55.388 55.716 -0.328 RESID 168 (R): CB 33.399 33.399 29.555 3.844 RESID 168 (R): H 7.881 7.881 8.205 -0.324 RESID 169 (A): N 126.914 126.914 130.047 -3.133 RESID 169 (A): C 177.504 177.504 176.528 0.976 RESID 169 (A): CA 50.426 50.426 51.146 -0.720 RESID 169 (A): CB 19.823 19.823 19.575 0.248 RESID 169 (A): H 8.492 8.492 8.332 0.160 RESID 170 (V): N 122.053 122.053 125.683 -3.630 RESID 170 (V): C 174.560 174.560 175.649 -1.089 RESID 170 (V): CA 61.814 61.814 60.536 1.278 RESID 170 (V): CB 33.817 33.817 32.842 0.975 RESID 170 (V): H 8.449 8.449 8.670 -0.221 RESID 171 (Q): N 129.880 129.880 128.397 1.483 RESID 171 (Q): C 174.334 174.334 175.352 -1.018 RESID 171 (Q): CA 54.400 54.400 55.672 -1.272 RESID 171 (Q): CB 30.968 30.968 29.060 1.908 RESID 171 (Q): H 9.370 9.370 8.412 0.958 RESID 172 (T): N 117.396 117.396 120.263 -2.867 RESID 172 (T): C 171.373 171.373 173.328 -1.955 RESID 172 (T): CA 60.663 60.663 60.164 0.499 RESID 172 (T): CB 70.489 70.489 71.516 -1.027 RESID 172 (T): H 9.106 9.106 8.864 0.242 RESID 173 (K): N 127.433 127.433 126.512 0.921 RESID 173 (K): C 174.147 174.147 174.857 -0.710 RESID 173 (K): CA 53.075 53.075 53.650 -0.575 RESID 173 (K): CB 32.211 32.211 33.373 -1.162 RESID 173 (K): H 7.956 7.956 8.882 -0.926 RESID 174 (P): C 179.171 179.171 176.304 2.867 RESID 175 (G): N 107.331 107.331 110.195 -2.864 RESID 175 (G): C 173.176 173.176 172.229 0.947 RESID 175 (G): CA 43.346 43.346 42.807 0.539 RESID 175 (G): H 8.669 8.669 8.336 0.333 RESID 176 (L): N 117.403 117.403 114.931 2.472 RESID 176 (L): C 176.252 176.252 174.186 2.066 RESID 176 (L): CA 54.271 54.271 53.324 0.947 RESID 176 (L): CB 46.561 46.561 45.240 1.321 RESID 176 (L): H 8.561 8.561 7.448 1.113 RESID 177 (F): N 119.142 119.142 120.148 -1.006 RESID 177 (F): C 176.576 176.576 175.140 1.436 RESID 177 (F): CA 53.325 53.325 55.781 -2.456 RESID 177 (F): CB 39.220 39.220 41.740 -2.520 RESID 177 (F): H 9.447 9.447 8.636 0.811 RESID 178 (K): N 122.467 122.467 125.583 -3.116 RESID 178 (K): C 177.014 177.014 175.990 1.024 RESID 178 (K): CA 55.933 55.933 56.849 -0.916 RESID 178 (K): CB 31.850 31.850 33.032 -1.182 RESID 178 (K): H 9.252 9.252 8.582 0.670 RESID 179 (T): N 115.155 115.155 121.926 -6.771 RESID 179 (T): C 176.117 176.117 174.255 1.862 RESID 179 (T): CA 59.964 59.964 61.408 -1.444 RESID 179 (T): CB 72.252 72.252 71.763 0.489 RESID 179 (T): H 8.049 8.049 8.518 -0.469 RESID 180 (N): C 176.004 176.004 174.547 1.457 RESID 180 (N): CA 55.133 55.133 53.870 1.263 RESID 180 (N): CB 37.213 37.213 37.245 -0.032 RESID 181 (A): N 122.050 122.050 123.203 -1.153 RESID 181 (A): C 177.328 177.328 176.402 0.926 RESID 181 (A): CA 51.689 51.689 52.392 -0.702 RESID 181 (A): CB 19.432 19.432 20.037 -0.605 RESID 181 (A): H 8.341 8.341 8.233 0.108 RESID 182 (G): N 107.872 107.872 106.949 0.923 RESID 182 (G): C 174.632 174.632 171.731 2.901 RESID 182 (G): CA 44.560 44.560 45.948 -1.388 RESID 182 (G): H 7.488 7.488 7.669 -0.181 RESID 183 (T): N 116.595 116.595 116.804 -0.209 RESID 183 (T): C 175.185 175.185 173.541 1.644 RESID 183 (T): CA 61.589 61.589 62.033 -0.445 RESID 183 (T): CB 70.938 70.938 71.158 -0.220 RESID 183 (T): H 8.703 8.703 8.083 0.620 RESID 184 (I): N 123.398 123.398 126.641 -3.243 RESID 184 (I): C 175.703 175.703 175.174 0.529 RESID 184 (I): CA 60.054 60.054 60.530 -0.476 RESID 184 (I): CB 42.659 42.659 39.841 2.818 RESID 184 (I): H 9.096 9.096 8.761 0.335 RESID 185 (G): N 111.487 111.487 114.926 -3.439 RESID 185 (G): C 172.577 172.577 172.889 -0.312 RESID 185 (G): CA 46.608 46.608 44.193 2.415 RESID 185 (G): H 9.110 9.110 8.689 0.421 RESID 186 (A): N 123.555 123.555 127.245 -3.690 RESID 186 (A): C 176.406 176.406 175.621 0.785 RESID 186 (A): CA 50.261 50.261 51.123 -0.862 RESID 186 (A): CB 19.975 19.975 21.852 -1.877 RESID 186 (A): H 7.027 7.027 7.918 -0.891 RESID 187 (V): N 116.461 116.461 119.801 -3.340 RESID 187 (V): C 175.719 175.719 175.203 0.516 RESID 187 (V): CA 59.099 59.099 61.973 -2.874 RESID 187 (V): CB 33.105 33.105 33.319 -0.214 RESID 187 (V): H 9.219 9.219 7.949 1.270 RESID 188 (S): N 127.219 127.219 125.925 1.294 RESID 188 (S): C 174.177 174.177 173.347 0.830 RESID 188 (S): CA 54.874 54.874 56.530 -1.656 RESID 188 (S): CB 62.360 62.360 62.851 -0.491 RESID 188 (S): H 9.724 9.724 8.457 1.267 RESID 189 (L): N 118.748 118.748 125.678 -6.930 RESID 189 (L): C 175.673 175.673 175.253 0.420 RESID 189 (L): CA 53.331 53.331 54.559 -1.228 RESID 189 (L): CB 46.549 46.549 44.279 2.270 RESID 189 (L): H 6.944 6.944 8.224 -1.280 RESID 190 (D): N 125.657 125.657 125.973 -0.316 RESID 190 (D): C 174.620 174.620 174.654 -0.034 RESID 190 (D): CA 53.305 53.305 53.707 -0.402 RESID 190 (D): CB 41.768 41.768 42.164 -0.396 RESID 190 (D): H 8.769 8.769 8.612 0.157 RESID 191 (F): N 122.948 122.948 121.393 1.555 RESID 191 (F): C 175.199 175.199 174.594 0.605 RESID 191 (F): CA 55.789 55.789 56.950 -1.161 RESID 191 (F): CB 42.202 42.202 42.189 0.013 RESID 191 (F): H 7.378 7.378 8.348 -0.970 RESID 192 (S): N 114.285 114.285 117.664 -3.379 RESID 192 (S): CA 58.019 58.019 57.752 0.267 RESID 192 (S): CB 63.378 63.378 62.982 0.396 RESID 192 (S): H 9.366 9.366 8.765 0.601 RESID 194 (G): C 176.915 176.915 173.606 3.309 RESID 194 (G): CA 45.261 45.261 44.076 1.185 RESID 195 (T): N 119.714 119.714 116.935 2.779 RESID 195 (T): C 175.659 175.659 174.072 1.587 RESID 195 (T): CA 64.790 64.790 61.669 3.121 RESID 195 (T): CB 69.236 69.236 69.196 0.040 RESID 195 (T): H 12.200 12.200 7.870 4.330 RESID 196 (S): N 130.630 130.630 122.930 7.700 RESID 196 (S): C 172.867 172.867 175.441 -2.574 RESID 196 (S): CA 59.657 59.657 59.651 0.006 RESID 196 (S): CB 68.024 68.024 62.560 5.464 RESID 196 (S): H 13.087 13.087 8.960 4.127 RESID 197 (G): N 112.205 112.205 114.015 -1.810 RESID 197 (G): C 173.096 173.096 174.436 -1.340 RESID 197 (G): CA 44.597 44.597 44.964 -0.367 RESID 197 (G): H 10.195 10.195 8.849 1.346 RESID 198 (S): N 115.961 115.961 118.453 -2.492 RESID 198 (S): CA 59.973 59.973 57.252 2.721 RESID 198 (S): CB 61.772 61.772 63.148 -1.376 RESID 198 (S): H 8.504 8.504 7.864 0.640 RESID 199 (P): C 174.036 174.036 176.169 -2.133 RESID 199 (P): CA 63.142 63.142 62.050 1.092 RESID 199 (P): CB 32.279 32.279 32.824 -0.545 RESID 200 (I): N 119.711 119.711 124.187 -4.476 RESID 200 (I): C 176.606 176.606 175.814 0.792 RESID 200 (I): CA 60.377 60.377 61.218 -0.841 RESID 200 (I): CB 37.704 37.704 37.346 0.358 RESID 200 (I): H 8.400 8.400 7.997 0.403 RESID 201 (I): N 125.963 125.963 121.743 4.220 RESID 201 (I): C 176.163 176.163 174.566 1.597 RESID 201 (I): CA 60.409 60.409 57.881 2.528 RESID 201 (I): CB 42.245 42.245 42.040 0.205 RESID 201 (I): H 9.846 9.846 8.556 1.290 RESID 202 (D): N 122.065 122.065 122.275 -0.210 RESID 202 (D): C 178.997 178.997 177.632 1.365 RESID 202 (D): CA 52.213 52.213 52.237 -0.024 RESID 202 (D): CB 42.720 42.720 43.356 -0.636 RESID 202 (D): H 8.865 8.865 8.311 0.554 RESID 203 (K): N 115.843 115.843 120.317 -4.474 RESID 203 (K): C 178.991 178.991 177.541 1.450 RESID 203 (K): CA 57.952 57.952 59.065 -1.113 RESID 203 (K): CB 31.282 31.282 31.855 -0.573 RESID 203 (K): H 7.980 7.980 8.551 -0.571 RESID 204 (K): N 118.160 118.160 115.641 2.519 RESID 204 (K): C 177.772 177.772 176.315 1.457 RESID 204 (K): CA 55.695 55.695 55.708 -0.013 RESID 204 (K): CB 31.283 31.283 33.388 -2.104 RESID 204 (K): H 7.784 7.784 7.800 -0.016 RESID 205 (G): N 109.443 109.443 107.799 1.644 RESID 205 (G): C 174.581 174.581 172.561 2.020 RESID 205 (G): CA 45.755 45.755 45.324 0.431 RESID 205 (G): H 8.726 8.726 7.761 0.965 RESID 206 (K): N 119.625 119.625 119.506 0.119 RESID 206 (K): C 176.298 176.298 176.470 -0.172 RESID 206 (K): CA 54.207 54.207 54.413 -0.206 RESID 206 (K): CB 31.130 31.130 34.687 -3.557 RESID 206 (K): H 8.510 8.510 7.625 0.885 RESID 207 (V): N 123.120 123.120 119.079 4.041 RESID 207 (V): C 177.560 177.560 175.853 1.707 RESID 207 (V): CA 62.691 62.691 65.806 -3.115 RESID 207 (V): CB 30.300 30.300 31.483 -1.183 RESID 207 (V): H 9.106 9.106 8.925 0.181 RESID 208 (V): N 120.501 120.501 112.646 7.855 RESID 208 (V): C 175.408 175.408 175.372 0.036 RESID 208 (V): CA 60.500 60.500 62.758 -2.258 RESID 208 (V): CB 30.010 30.010 29.369 0.641 RESID 208 (V): H 9.038 9.038 7.881 1.157 RESID 209 (G): N 104.406 104.406 107.717 -3.311 RESID 209 (G): C 170.504 170.504 173.665 -3.161 RESID 209 (G): CA 45.074 45.074 44.444 0.630 RESID 209 (G): H 7.552 7.552 8.037 -0.485 RESID 210 (L): N 116.749 116.749 118.140 -1.391 RESID 210 (L): C 176.866 176.866 175.548 1.318 RESID 210 (L): CA 53.477 53.477 54.050 -0.573 RESID 210 (L): CB 44.237 44.237 47.188 -2.951 RESID 210 (L): H 9.315 9.315 8.268 1.047 RESID 211 (Y): N 121.034 121.034 120.726 0.308 RESID 211 (Y): C 175.398 175.398 177.280 -1.882 RESID 211 (Y): CA 58.441 58.441 57.814 0.627 RESID 211 (Y): CB 41.028 41.028 37.340 3.688 RESID 211 (Y): H 8.805 8.805 8.424 0.381 RESID 212 (G): N 112.831 112.831 114.979 -2.148 RESID 212 (G): C 172.822 172.822 173.600 -0.778 RESID 212 (G): CA 46.525 46.525 43.992 2.533 RESID 212 (G): H 8.115 8.115 8.859 -0.744 RESID 213 (N): N 122.619 122.619 120.382 2.237 RESID 213 (N): C 174.870 174.870 174.817 0.053 RESID 213 (N): CA 52.940 52.940 53.252 -0.312 RESID 213 (N): CB 40.948 40.948 36.748 4.200 RESID 213 (N): H 9.511 9.511 8.659 0.852 RESID 214 (G): N 112.816 112.816 110.883 1.933 RESID 214 (G): C 172.019 172.019 172.248 -0.229 RESID 214 (G): CA 46.870 46.870 44.622 2.248 RESID 214 (G): H 7.869 7.869 7.660 0.209 RESID 215 (V): N 111.633 111.633 117.075 -5.442 RESID 215 (V): C 172.625 172.625 173.724 -1.099 RESID 215 (V): CA 58.982 58.982 60.596 -1.614 RESID 215 (V): CB 35.635 35.635 35.818 -0.183 RESID 215 (V): H 8.410 8.410 8.056 0.354 RESID 216 (V): N 118.114 118.114 124.057 -5.943 RESID 216 (V): C 178.148 178.148 175.986 2.162 RESID 216 (V): CA 60.523 60.523 62.181 -1.658 RESID 216 (V): CB 32.628 32.628 30.613 2.015 RESID 216 (V): H 7.798 7.798 8.336 -0.538 RESID 217 (T): N 117.850 117.850 123.460 -5.610 RESID 217 (T): C 177.924 177.924 174.943 2.981 RESID 217 (T): CA 61.389 61.389 62.007 -0.618 RESID 217 (T): CB 70.852 70.852 69.915 0.937 RESID 217 (T): H 8.992 8.992 8.576 0.416 RESID 219 (S): N 111.213 111.213 109.263 1.950 RESID 219 (S): C 175.554 175.554 173.677 1.877 RESID 219 (S): CA 58.476 58.476 59.652 -1.176 RESID 219 (S): CB 63.385 63.385 61.724 1.661 RESID 219 (S): H 7.938 7.938 8.472 -0.534 RESID 220 (G): N 110.719 110.719 104.969 5.750 RESID 220 (G): C 174.196 174.196 173.543 0.653 RESID 220 (G): CA 44.906 44.906 46.013 -1.107 RESID 220 (G): H 8.123 8.123 8.093 0.030 RESID 221 (A): N 123.931 123.931 127.411 -3.480 RESID 221 (A): C 176.548 176.548 175.923 0.625 RESID 221 (A): CA 51.770 51.770 51.587 0.184 RESID 221 (A): CB 18.488 18.488 18.200 0.289 RESID 221 (A): H 7.268 7.268 8.012 -0.744 RESID 222 (Y): N 122.796 122.796 127.301 -4.505 RESID 222 (Y): C 175.036 175.036 174.545 0.491 RESID 222 (Y): CA 58.043 58.043 58.701 -0.658 RESID 222 (Y): CB 39.754 39.754 38.587 1.167 RESID 222 (Y): H 8.162 8.162 8.232 -0.070 RESID 223 (V): N 125.985 125.985 128.110 -2.125 RESID 223 (V): C 175.171 175.171 174.671 0.500 RESID 223 (V): CA 60.198 60.198 60.943 -0.744 RESID 223 (V): CB 33.258 33.258 33.572 -0.314 RESID 223 (V): H 7.957 7.957 7.999 -0.042 RESID 224 (S): N 117.035 117.035 118.720 -1.685 RESID 224 (S): C 176.078 176.078 172.066 4.012 RESID 224 (S): CA 55.947 55.947 56.870 -0.923 RESID 224 (S): CB 66.563 66.563 65.328 1.235 RESID 224 (S): H 8.507 8.507 7.976 0.531 RESID 225 (A): N 129.675 129.675 124.761 4.914 RESID 225 (A): C 180.182 180.182 176.952 3.230 RESID 225 (A): CA 53.348 53.348 51.333 2.015 RESID 225 (A): CB 18.736 18.736 19.840 -1.103 RESID 225 (A): H 9.539 9.539 7.967 1.572 RESID 226 (I): N 122.435 122.435 122.681 -0.246 RESID 226 (I): C 174.938 174.938 175.852 -0.914 RESID 226 (I): CA 62.123 62.123 61.769 0.354 RESID 226 (I): CB 35.317 35.317 36.690 -1.373 RESID 226 (I): H 7.868 7.868 8.503 -0.635 RESID 227 (A): N 130.323 130.323 131.513 -1.190 RESID 227 (A): C 175.445 175.445 176.543 -1.098 RESID 227 (A): CA 53.407 53.407 51.577 1.831 RESID 227 (A): CB 20.555 20.555 20.733 -0.178 RESID 227 (A): H 7.464 7.464 8.653 -1.189 RESID 228 (Q): N 124.539 124.539 120.285 4.254 RESID 228 (Q): C 174.675 174.675 175.975 -1.300 RESID 228 (Q): CA 53.260 53.260 53.895 -0.635 RESID 228 (Q): CB 33.316 33.316 31.739 1.577 RESID 228 (Q): H 8.308 8.308 8.327 -0.019 RESID 229 (T): N 118.345 118.345 112.933 5.412 RESID 229 (T): C 172.612 172.612 174.425 -1.813 RESID 229 (T): CA 59.803 59.803 61.752 -1.949 RESID 229 (T): CB 70.192 70.192 69.369 0.823 RESID 229 (T): H 8.040 8.040 8.751 -0.711 RESID 230 (E): N 121.363 121.363 126.478 -5.115 RESID 230 (E): C 176.736 176.736 176.283 0.453 RESID 230 (E): CA 57.048 57.048 57.038 0.009 RESID 230 (E): CB 29.811 29.811 28.674 1.137 RESID 230 (E): H 7.787 7.787 7.066 0.721 RESID 231 (K): N 122.827 122.827 116.519 6.308 RESID 231 (K): C 177.532 177.532 174.789 2.743 RESID 231 (K): CA 56.806 56.806 56.773 0.033 RESID 231 (K): CB 32.285 32.285 30.782 1.503 RESID 231 (K): H 8.340 8.340 7.163 1.177 RESID 232 (S): N 120.023 120.023 112.867 7.156 RESID 232 (S): C 175.224 175.224 174.218 1.006 RESID 232 (S): CA 58.221 58.221 58.749 -0.528 RESID 232 (S): CB 63.872 63.872 62.964 0.908 RESID 232 (S): H 8.784 8.784 7.557 1.227 RESID 233 (I): N 123.262 123.262 123.575 -0.313 RESID 233 (I): C 176.907 176.907 175.933 0.974 RESID 233 (I): CA 61.030 61.030 59.906 1.124 RESID 233 (I): CB 38.409 38.409 39.049 -0.640 RESID 233 (I): H 8.299 8.299 7.980 0.319 RESID 234 (E): N 124.479 124.479 120.677 3.802 RESID 234 (E): C 176.583 176.583 177.192 -0.609 RESID 234 (E): CA 56.342 56.342 58.840 -2.498 RESID 234 (E): CB 30.060 30.060 28.858 1.202 RESID 234 (E): H 8.386 8.386 8.529 -0.143 RESID 235 (D): N 121.753 121.753 118.310 3.443 RESID 235 (D): C 176.217 176.217 176.516 -0.299 RESID 235 (D): CA 54.345 54.345 55.485 -1.140 RESID 235 (D): CB 41.157 41.157 40.839 0.318 RESID 235 (D): H 8.365 8.365 8.522 -0.157 RESID 236 (N): N 119.728 119.728 118.327 1.401 RESID 236 (N): C 173.890 173.890 172.704 1.186 RESID 236 (N): CA 51.358 51.358 51.011 0.347 RESID 236 (N): CB 38.745 38.745 40.242 -1.497 RESID 236 (N): H 8.412 8.412 7.781 0.631 RESID 237 (P): C 177.574 177.574 176.386 1.188 RESID 237 (P): CA 63.402 63.402 63.420 -0.018 RESID 237 (P): CB 31.773 31.773 32.194 -0.421 RESID 238 (E): N 120.296 120.296 123.449 -3.153 RESID 238 (E): C 177.073 177.073 176.185 0.888 RESID 238 (E): CA 56.671 56.671 57.009 -0.338 RESID 238 (E): CB 29.638 29.638 27.839 1.799 RESID 238 (E): H 8.400 8.400 8.727 -0.327 RESID 239 (I): N 121.545 121.545 124.721 -3.176 RESID 239 (I): C 175.973 175.973 175.294 0.679 RESID 239 (I): CA 61.147 61.147 60.928 0.219 RESID 239 (I): CB 38.523 38.523 37.964 0.559 RESID 239 (I): H 8.029 8.029 8.061 -0.032 N HA C CA CB H RESID 3 (A): -0.424 ----- 1.300 -0.588 1.012 0.106 RESID 4 (A): 2.273 ----- 2.281 -0.735 1.211 -0.223 RESID 5 (D): 3.635 ----- 1.416 0.617 -0.219 0.444 RESID 6 (L): -0.866 ----- 1.066 -0.726 1.726 0.255 RESID 7 (E): -1.412 ----- 0.274 0.063 3.196 0.572 RESID 8 (L): -5.302 ----- 2.011 -0.147 1.334 0.063 RESID 9 (E): -2.188 ----- 0.241 1.670 0.495 -0.003 RESID 10 (R): 9.885 ----- 0.507 3.445 -2.220 0.896 RESID 11 (A): -2.607 ----- 0.785 -0.449 3.587 0.377 RESID 12 (A): -3.698 ----- 1.072 0.652 2.147 -0.167 RESID 13 (D): 0.787 ----- 0.787 1.218 -1.305 0.152 RESID 14 (V): -0.669 ----- -0.360 0.576 -1.141 0.424 RESID 15 (K): -0.289 ----- -1.119 -0.289 -1.887 -0.597 RESID 16 (W): -0.147 ----- 0.651 -0.688 -0.605 0.320 RESID 17 (E): 5.344 ----- 1.012 -0.505 -2.163 0.917 RESID 18 (D): 3.425 ----- 0.066 0.732 0.772 0.332 RESID 19 (Q): -0.352 ----- 0.536 0.862 1.292 0.577 RESID 20 (A): -0.938 ----- 0.323 0.312 0.891 -0.232 RESID 21 (E): -5.277 ----- -0.652 1.399 0.610 -0.429 RESID 22 (I): -3.922 ----- 1.613 -2.903 1.872 -0.434 RESID 23 (S): -1.288 ----- 3.882 -1.888 -0.732 0.353 RESID 24 (G): -3.232 ----- 0.754 -1.963 ----- 0.259 RESID 25 (S): -2.879 ----- -0.650 0.560 0.574 -0.183 RESID 26 (S): -7.144 ----- -1.588 -2.720 0.327 0.637 RESID 27 (P): ----- ----- -0.943 0.372 -0.053 ----- RESID 28 (I): -1.155 ----- 0.543 0.461 1.918 -0.070 RESID 29 (L): -3.683 ----- 0.294 -0.139 1.223 0.591 RESID 30 (S): -2.768 ----- ----- 0.040 0.443 0.305 RESID 31 (I): -8.009 ----- 0.860 -1.734 1.799 0.416 RESID 32 (T): -5.467 ----- 0.058 -1.072 2.436 0.575 RESID 33 (I): -3.793 ----- 1.823 0.600 -0.200 0.304 RESID 34 (S): 1.419 ----- 2.970 0.535 -0.119 0.122 RESID 35 (E): -5.029 ----- 0.718 1.384 -0.168 -0.421 RESID 36 (D): -0.393 ----- 0.399 -3.107 -0.393 -0.559 RESID 37 (G): -0.941 ----- 0.437 1.310 ----- 0.080 RESID 38 (S): -0.644 ----- 1.773 1.072 -1.884 -0.017 RESID 39 (M): 8.381 ----- 1.688 0.828 -2.515 0.938 RESID 40 (S): -0.636 ----- 1.337 0.594 -0.425 -0.511 RESID 41 (I): 3.783 ----- 1.482 3.501 -3.218 0.450 RESID 42 (K): 1.862 ----- 0.748 -0.132 0.792 0.349 RESID 46 (E): ----- ----- ----- ----- ----- -0.109 RESID 47 (E): -2.001 ----- 2.954 -0.515 -0.524 0.038 RESID 48 (Q): -2.581 ----- 2.697 0.273 -2.873 0.042 RESID 49 (T): -1.528 ----- 1.253 0.319 0.061 -0.150 RESID 50 (L): 6.508 ----- 1.777 -0.541 -1.633 0.028 RESID 51 (G): 2.621 ----- 0.119 -0.476 ----- -0.079 RESID 54 (G): ----- ----- 1.206 0.083 ----- ----- RESID 55 (S): -1.239 ----- 0.164 -0.084 -0.084 0.131 RESID 56 (G): 1.324 ----- 1.271 0.696 ----- -0.199 RESID 59 (G): ----- ----- -0.612 0.552 ----- ----- RESID 60 (E): 0.387 ----- 0.199 -1.597 0.602 0.163 RESID 61 (F): 2.304 ----- 0.945 -2.844 0.254 0.612 RESID 62 (A): 4.747 ----- 0.353 0.710 -0.722 0.847 RESID 63 (G): -1.583 ----- 1.182 0.593 ----- -0.291 RESID 64 (V): -3.947 ----- -0.473 1.991 -1.272 0.006 RESID 65 (L): 6.464 ----- 1.626 -0.201 -0.334 0.113 RESID 66 (W): 2.364 ----- 1.981 2.130 -1.378 -0.360 RESID 67 (D): 1.424 ----- 2.214 -0.428 0.370 -0.352 RESID 68 (V): 6.128 ----- 1.937 1.941 -1.611 0.449 RESID 69 (P): ----- ----- 1.211 0.085 0.036 ----- RESID 70 (S): -4.194 ----- 0.137 1.013 0.269 0.345 RESID 73 (P): ----- ----- 0.369 -0.095 -0.262 ----- RESID 74 (V): 3.855 ----- 1.410 -1.881 1.427 -0.247 RESID 75 (G): 5.794 ----- -0.492 0.466 ----- 0.583 RESID 76 (K): 0.853 ----- 1.715 -2.045 1.357 -0.094 RESID 77 (A): 0.684 ----- 1.533 -0.119 0.994 0.825 RESID 81 (D): 3.289 ----- 1.119 1.678 -0.703 -0.509 RESID 82 (G): -1.304 ----- -0.118 -0.320 ----- -0.056 RESID 83 (A): -1.804 ----- 1.068 -0.191 0.334 1.525 RESID 84 (Y): -1.641 ----- -0.918 -1.432 2.192 0.932 RESID 85 (R): -3.297 ----- -0.296 -0.009 -0.080 0.359 RESID 86 (I): -0.752 ----- 2.620 0.359 -1.880 0.258 RESID 87 (K): -2.715 ----- 0.678 0.329 -0.483 0.859 RESID 88 (Q): -4.562 ----- 2.167 0.542 -0.774 0.570 RESID 89 (K): 4.113 ----- 0.914 2.025 0.779 1.076 RESID 90 (G): 5.011 ----- 0.872 -0.552 ----- -0.009 RESID 91 (I): 3.529 ----- 1.923 -4.207 2.818 -0.029 RESID 92 (L): 0.095 ----- 1.708 -1.004 -1.456 0.279 RESID 93 (G): 0.997 ----- 1.492 -0.273 ----- -0.067 RESID 94 (Y): -0.636 ----- 2.011 -0.927 3.070 0.541 RESID 95 (S): -3.409 ----- 1.500 0.269 -0.671 -0.040 RESID 96 (Q): -1.786 ----- ----- 0.785 -1.433 0.291 RESID 97 (I): -1.155 ----- 0.087 0.411 -0.671 -0.145 RESID 98 (G): 0.792 ----- -0.630 3.143 ----- -0.010 RESID 99 (A): 2.463 ----- -0.060 0.709 2.020 0.959 RESID 100 (G): -5.446 ----- 1.061 3.763 ----- 0.511 RESID 101 (V): -2.699 ----- 1.931 -1.004 1.244 0.910 RESID 102 (Y): 5.657 ----- 3.024 1.000 -0.439 1.188 RESID 103 (K): 2.380 ----- -0.376 1.644 0.510 0.580 RESID 104 (E): 4.542 ----- 1.001 -1.963 -0.783 0.395 RESID 105 (G): -1.515 ----- 1.524 0.510 ----- 0.371 RESID 106 (T): 0.172 ----- 0.639 -0.374 1.416 -0.514 RESID 107 (F): -4.352 ----- -0.624 0.896 -0.727 -0.028 RESID 108 (H): -3.642 ----- 0.461 1.242 -0.739 -0.530 RESID 109 (T): -3.120 ----- 0.828 0.895 -2.936 0.036 RESID 110 (M): -1.901 ----- 3.447 0.108 -2.074 0.288 RESID 111 (W): -0.034 ----- 1.214 1.142 -4.637 -1.348 RESID 112 (H): -6.214 ----- -0.203 0.095 -0.714 0.968 RESID 113 (V): 6.068 ----- 0.382 1.953 -1.403 -0.592 RESID 114 (T): -12.735 ----- ----- -0.396 -1.801 -1.081 RESID 115 (R): -2.562 ----- 0.297 0.371 2.884 0.389 RESID 116 (G): -5.701 ----- 0.321 0.374 ----- -0.652 RESID 117 (A): -1.581 ----- 2.513 1.728 -1.131 -0.318 RESID 118 (V): 0.873 ----- -0.386 -2.806 -1.612 0.358 RESID 119 (L): -3.815 ----- -0.015 -1.338 1.586 -0.443 RESID 120 (M): 2.529 -0.540 ----- ----- -21.298 -0.436 RESID 121 (H): 1.814 ----- 0.618 -0.554 -1.002 0.364 RESID 122 (K): 1.158 ----- 1.054 -0.710 -1.718 0.585 RESID 123 (G): 2.019 ----- 0.078 0.431 ----- 0.114 RESID 124 (K): 1.792 ----- 1.331 0.390 -2.506 0.069 RESID 125 (R): -0.277 ----- 2.448 0.620 -1.060 -0.134 RESID 126 (I): -2.557 ----- 0.674 0.617 -0.623 0.998 RESID 127 (E): -3.292 ----- 1.049 0.570 -0.337 -0.151 RESID 129 (S): ----- ----- 0.235 0.649 0.053 ----- RESID 130 (W): 1.157 ----- -0.140 0.124 -2.663 -0.161 RESID 131 (A): -3.714 ----- 0.636 -0.165 1.202 -0.809 RESID 132 (D): -6.795 ----- 0.985 -0.329 -0.596 -1.392 RESID 133 (V): 1.324 ----- 0.496 1.296 -0.750 -0.118 RESID 134 (K): 1.643 ----- 0.758 1.038 -0.644 -0.025 RESID 135 (K): -1.328 ----- 0.545 1.502 0.393 -0.764 RESID 136 (D): -0.264 ----- 0.840 -0.946 -2.778 -0.468 RESID 137 (L): -1.126 ----- -0.082 -0.040 0.423 -0.473 RESID 138 (I): -4.557 ----- -2.071 0.483 -0.261 0.160 RESID 139 (S): 2.764 ----- 1.560 0.601 1.497 1.308 RESID 140 (Y): -2.700 ----- -0.344 0.400 -0.159 0.563 RESID 141 (G): 0.959 ----- -0.474 0.729 ----- -0.788 RESID 142 (G): 0.163 ----- 0.301 -0.347 ----- -0.248 RESID 143 (G): -2.593 ----- -1.729 0.077 ----- -0.138 RESID 144 (W): -5.453 ----- 4.494 4.565 0.717 -0.355 RESID 145 (K): 1.869 ----- 3.281 -1.136 1.758 3.324 RESID 146 (L): -7.727 ----- 0.680 -0.216 -5.048 -2.562 RESID 147 (E): 2.872 ----- 1.379 -0.671 2.383 1.428 RESID 148 (G): -1.721 ----- 0.397 0.290 ----- -0.702 RESID 149 (E): 0.123 ----- 0.628 -0.300 1.177 0.289 RESID 150 (W): 2.028 ----- -0.381 2.133 -1.520 0.949 RESID 151 (K): 0.920 ----- -2.416 -1.636 -0.731 -1.172 RESID 152 (E): -4.921 ----- 0.994 0.162 -0.706 -1.300 RESID 153 (G): -0.566 ----- 0.556 0.152 ----- -0.716 RESID 154 (E): -5.583 ----- 1.901 0.604 0.295 -0.291 RESID 155 (E): ----- ----- 0.449 0.568 0.758 ----- RESID 156 (V): -4.445 ----- 1.312 -0.135 1.886 0.765 RESID 157 (Q): 0.392 ----- 2.369 -0.109 -3.143 0.640 RESID 158 (V): 1.727 ----- 1.543 2.305 -4.848 0.459 RESID 159 (L): 4.147 ----- -2.282 -0.424 -2.102 0.355 RESID 160 (A): -4.443 ----- 2.623 1.454 -2.253 -0.840 RESID 161 (L): 2.956 ----- -0.774 -2.184 -2.818 -0.811 RESID 162 (E): -3.440 ----- 2.343 2.385 -0.878 -0.243 RESID 163 (P): ----- ----- 1.474 -0.162 0.706 ----- RESID 164 (G): -1.781 ----- -0.337 0.247 ----- 0.192 RESID 165 (K): -2.497 ----- 1.183 -1.275 0.751 -0.002 RESID 166 (N): 1.566 ----- 0.722 0.417 -1.676 0.332 RESID 167 (P): ----- ----- -0.574 0.516 -0.195 ----- RESID 168 (R): -3.054 ----- -2.625 -0.328 3.844 -0.324 RESID 169 (A): -3.133 ----- 0.976 -0.720 0.248 0.160 RESID 170 (V): -3.630 ----- -1.089 1.278 0.975 -0.221 RESID 171 (Q): 1.483 ----- -1.018 -1.272 1.908 0.958 RESID 172 (T): -2.867 ----- -1.955 0.499 -1.027 0.242 RESID 173 (K): 0.921 ----- -0.710 -0.575 -1.162 -0.926 RESID 174 (P): ----- ----- 2.867 ----- ----- ----- RESID 175 (G): -2.864 ----- 0.947 0.539 ----- 0.333 RESID 176 (L): 2.472 ----- 2.066 0.947 1.321 1.113 RESID 177 (F): -1.006 ----- 1.436 -2.456 -2.520 0.811 RESID 178 (K): -3.116 ----- 1.024 -0.916 -1.182 0.670 RESID 179 (T): -6.771 ----- 1.862 -1.444 0.489 -0.469 RESID 180 (N): ----- ----- 1.457 1.263 -0.032 ----- RESID 181 (A): -1.153 ----- 0.926 -0.702 -0.605 0.108 RESID 182 (G): 0.923 ----- 2.901 -1.388 ----- -0.181 RESID 183 (T): -0.209 ----- 1.644 -0.445 -0.220 0.620 RESID 184 (I): -3.243 ----- 0.529 -0.476 2.818 0.335 RESID 185 (G): -3.439 ----- -0.312 2.415 ----- 0.421 RESID 186 (A): -3.690 ----- 0.785 -0.862 -1.877 -0.891 RESID 187 (V): -3.340 ----- 0.516 -2.874 -0.214 1.270 RESID 188 (S): 1.294 ----- 0.830 -1.656 -0.491 1.267 RESID 189 (L): -6.930 ----- 0.420 -1.228 2.270 -1.280 RESID 190 (D): -0.316 ----- -0.034 -0.402 -0.396 0.157 RESID 191 (F): 1.555 ----- 0.605 -1.161 0.013 -0.970 RESID 192 (S): -3.379 ----- ----- 0.267 0.396 0.601 RESID 194 (G): ----- ----- 3.309 1.185 ----- ----- RESID 195 (T): 2.779 ----- 1.587 3.121 0.040 4.330 RESID 196 (S): 7.700 ----- -2.574 0.006 5.464 4.127 RESID 197 (G): -1.810 ----- -1.340 -0.367 ----- 1.346 RESID 198 (S): -2.492 ----- ----- 2.721 -1.376 0.640 RESID 199 (P): ----- ----- -2.133 1.092 -0.545 ----- RESID 200 (I): -4.476 ----- 0.792 -0.841 0.358 0.403 RESID 201 (I): 4.220 ----- 1.597 2.528 0.205 1.290 RESID 202 (D): -0.210 ----- 1.365 -0.024 -0.636 0.554 RESID 203 (K): -4.474 ----- 1.450 -1.113 -0.573 -0.571 RESID 204 (K): 2.519 ----- 1.457 -0.013 -2.104 -0.016 RESID 205 (G): 1.644 ----- 2.020 0.431 ----- 0.965 RESID 206 (K): 0.119 ----- -0.172 -0.206 -3.557 0.885 RESID 207 (V): 4.041 ----- 1.707 -3.115 -1.183 0.181 RESID 208 (V): 7.855 ----- 0.036 -2.258 0.641 1.157 RESID 209 (G): -3.311 ----- -3.161 0.630 ----- -0.485 RESID 210 (L): -1.391 ----- 1.318 -0.573 -2.951 1.047 RESID 211 (Y): 0.308 ----- -1.882 0.627 3.688 0.381 RESID 212 (G): -2.148 ----- -0.778 2.533 ----- -0.744 RESID 213 (N): 2.237 ----- 0.053 -0.312 4.200 0.852 RESID 214 (G): 1.933 ----- -0.229 2.248 ----- 0.209 RESID 215 (V): -5.442 ----- -1.099 -1.614 -0.183 0.354 RESID 216 (V): -5.943 ----- 2.162 -1.658 2.015 -0.538 RESID 217 (T): -5.610 ----- 2.981 -0.618 0.937 0.416 RESID 219 (S): 1.950 ----- 1.877 -1.176 1.661 -0.534 RESID 220 (G): 5.750 ----- 0.653 -1.107 ----- 0.030 RESID 221 (A): -3.480 ----- 0.625 0.184 0.289 -0.744 RESID 222 (Y): -4.505 ----- 0.491 -0.658 1.167 -0.070 RESID 223 (V): -2.125 ----- 0.500 -0.744 -0.314 -0.042 RESID 224 (S): -1.685 ----- 4.012 -0.923 1.235 0.531 RESID 225 (A): 4.914 ----- 3.230 2.015 -1.103 1.572 RESID 226 (I): -0.246 ----- -0.914 0.354 -1.373 -0.635 RESID 227 (A): -1.190 ----- -1.098 1.831 -0.178 -1.189 RESID 228 (Q): 4.254 ----- -1.300 -0.635 1.577 -0.019 RESID 229 (T): 5.412 ----- -1.813 -1.949 0.823 -0.711 RESID 230 (E): -5.115 ----- 0.453 0.009 1.137 0.721 RESID 231 (K): 6.308 ----- 2.743 0.033 1.503 1.177 RESID 232 (S): 7.156 ----- 1.006 -0.528 0.908 1.227 RESID 233 (I): -0.313 ----- 0.974 1.124 -0.640 0.319 RESID 234 (E): 3.802 ----- -0.609 -2.498 1.202 -0.143 RESID 235 (D): 3.443 ----- -0.299 -1.140 0.318 -0.157 RESID 236 (N): 1.401 ----- 1.186 0.347 -1.497 0.631 RESID 237 (P): ----- ----- 1.188 -0.018 -0.421 ----- RESID 238 (E): -3.153 ----- 0.888 -0.338 1.799 -0.327 RESID 239 (I): -3.176 ----- 0.679 0.219 0.559 -0.032 DATA CS_STAT_INFO N RMS: 3.618 ppm Count: 207 Average Difference: 0.513 +/- 3.590 ppm DATA CS_STAT_INFO HA RMS: 0.540 ppm Count: 1 Average Difference: 0.540 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.476 ppm Count: 216 Average Difference: -0.735 +/- 1.283 ppm DATA CS_STAT_INFO CA RMS: 1.329 ppm Count: 220 Average Difference: -0.064 +/- 1.330 ppm DATA CS_STAT_INFO CB RMS: 2.268 ppm Count: 189 Average Difference: 0.182 +/- 2.267 ppm DATA CS_STAT_INFO HN RMS: 0.797 ppm Count: 208 Average Difference: -0.176 +/- 0.780 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): C 174.818 174.818 173.314 1.504 RESID 2 (S): CA 58.418 58.418 59.711 -1.293 RESID 2 (S): CB 64.052 64.052 62.382 1.670 RESID 3 (A): N 125.940 125.940 117.966 7.974 RESID 3 (A): C 177.844 177.844 175.570 2.274 RESID 3 (A): CA 52.489 52.489 52.643 -0.154 RESID 3 (A): CB 19.149 19.149 19.839 -0.690 RESID 3 (A): H 8.433 8.433 7.714 0.719 RESID 4 (A): N 123.556 123.556 120.295 3.261 RESID 4 (A): C 177.920 177.920 176.428 1.492 RESID 4 (A): CA 52.100 52.100 52.755 -0.655 RESID 4 (A): CB 19.383 19.383 20.037 -0.654 RESID 4 (A): H 8.263 8.263 8.082 0.181 RESID 5 (D): N 120.523 120.523 121.489 -0.966 RESID 5 (D): C 176.127 176.127 174.635 1.492 RESID 5 (D): CA 54.679 54.679 54.450 0.230 RESID 5 (D): CB 41.618 41.618 39.076 2.542 RESID 5 (D): H 8.261 8.261 8.431 -0.170 RESID 6 (L): N 121.097 121.097 120.744 0.353 RESID 6 (L): C 176.291 176.291 174.916 1.375 RESID 6 (L): CA 54.140 54.140 54.004 0.136 RESID 6 (L): CB 43.298 43.298 43.462 -0.164 RESID 6 (L): H 8.283 8.283 7.759 0.524 RESID 7 (E): N 121.518 121.518 123.502 -1.984 RESID 7 (E): C 176.537 176.537 175.044 1.493 RESID 7 (E): CA 54.411 54.411 53.663 0.748 RESID 7 (E): CB 33.355 33.355 33.646 -0.291 RESID 7 (E): H 9.137 9.137 8.605 0.532 RESID 8 (L): N 117.214 117.214 123.317 -6.103 RESID 8 (L): C 178.166 178.166 175.507 2.659 RESID 8 (L): CA 53.556 53.556 54.813 -1.257 RESID 8 (L): CB 44.193 44.193 43.058 1.135 RESID 8 (L): H 8.295 8.295 7.970 0.325 RESID 9 (E): N 120.924 120.924 120.065 0.859 RESID 9 (E): C 175.277 175.277 174.325 0.952 RESID 9 (E): CA 55.153 55.153 54.569 0.584 RESID 9 (E): CB 34.328 34.328 33.918 0.410 RESID 9 (E): H 8.667 8.667 8.771 -0.104 RESID 10 (R): N 132.313 132.313 127.149 5.164 RESID 10 (R): C 175.970 175.970 175.093 0.877 RESID 10 (R): CA 59.205 59.205 56.562 2.643 RESID 10 (R): CB 28.592 28.592 30.419 -1.827 RESID 10 (R): H 9.451 9.451 8.893 0.558 RESID 11 (A): N 126.988 126.988 128.265 -1.277 RESID 11 (A): C 177.051 177.051 176.254 0.797 RESID 11 (A): CA 52.299 52.299 52.948 -0.649 RESID 11 (A): CB 23.608 23.608 20.375 3.233 RESID 11 (A): H 9.053 9.053 8.176 0.877 RESID 12 (A): N 116.145 116.145 119.375 -3.230 RESID 12 (A): C 175.963 175.963 174.876 1.087 RESID 12 (A): CA 51.944 51.944 51.654 0.290 RESID 12 (A): CB 22.415 22.415 19.873 2.542 RESID 12 (A): H 7.662 7.662 7.636 0.026 RESID 13 (D): N 119.698 119.698 119.532 0.166 RESID 13 (D): C 176.304 176.304 175.371 0.933 RESID 13 (D): CA 54.141 54.141 53.484 0.657 RESID 13 (D): CB 41.541 41.541 43.796 -2.255 RESID 13 (D): H 8.554 8.554 8.392 0.162 RESID 14 (V): N 121.604 121.604 120.460 1.144 RESID 14 (V): C 174.782 174.782 174.977 -0.195 RESID 14 (V): CA 63.357 63.357 63.129 0.228 RESID 14 (V): CB 29.899 29.899 31.037 -1.138 RESID 14 (V): H 8.957 8.957 8.740 0.217 RESID 15 (K): N 124.201 124.201 127.174 -2.973 RESID 15 (K): C 173.508 173.508 174.566 -1.058 RESID 15 (K): CA 54.779 54.779 55.270 -0.491 RESID 15 (K): CB 34.011 34.011 36.241 -2.230 RESID 15 (K): H 6.963 6.963 7.838 -0.875 RESID 16 (W): N 123.000 123.000 124.062 -1.062 RESID 16 (W): C 176.334 176.334 175.258 1.076 RESID 16 (W): CA 57.322 57.322 57.495 -0.173 RESID 16 (W): CB 29.141 29.141 30.413 -1.272 RESID 16 (W): H 8.820 8.820 8.663 0.157 RESID 17 (E): N 132.074 132.074 126.139 5.935 RESID 17 (E): C 176.750 176.750 175.282 1.468 RESID 17 (E): CA 54.573 54.573 54.549 0.024 RESID 17 (E): CB 30.077 30.077 31.947 -1.870 RESID 17 (E): H 9.214 9.214 7.963 1.251 RESID 18 (D): N 126.592 126.592 124.992 1.600 RESID 18 (D): C 177.312 177.312 176.949 0.363 RESID 18 (D): CA 56.970 56.970 55.770 1.200 RESID 18 (D): CB 41.184 41.184 40.862 0.322 RESID 18 (D): H 8.734 8.734 8.273 0.461 RESID 19 (Q): N 117.887 117.887 118.860 -0.973 RESID 19 (Q): C 175.210 175.210 174.594 0.616 RESID 19 (Q): CA 55.079 55.079 54.443 0.636 RESID 19 (Q): CB 27.577 27.577 26.750 0.827 RESID 19 (Q): H 8.751 8.751 8.141 0.610 RESID 20 (A): N 123.133 123.133 122.688 0.445 RESID 20 (A): C 177.872 177.872 177.063 0.809 RESID 20 (A): CA 51.939 51.939 51.435 0.504 RESID 20 (A): CB 20.176 20.176 19.976 0.200 RESID 20 (A): H 7.358 7.358 7.407 -0.049 RESID 21 (E): N 121.158 121.158 125.254 -4.096 RESID 21 (E): C 174.814 174.814 175.270 -0.456 RESID 21 (E): CA 56.439 56.439 54.869 1.570 RESID 21 (E): CB 30.540 30.540 33.579 -3.039 RESID 21 (E): H 8.068 8.068 8.324 -0.256 RESID 22 (I): N 123.532 123.532 126.761 -3.229 RESID 22 (I): C 177.749 177.749 176.077 1.672 RESID 22 (I): CA 59.762 59.762 62.425 -2.663 RESID 22 (I): CB 38.823 38.823 37.618 1.204 RESID 22 (I): H 8.253 8.253 8.794 -0.541 RESID 23 (S): N 120.415 120.415 121.084 -0.669 RESID 23 (S): C 178.931 178.931 174.550 4.381 RESID 23 (S): CA 57.297 57.297 58.847 -1.550 RESID 23 (S): CB 65.028 65.028 66.095 -1.067 RESID 23 (S): H 8.826 8.826 8.807 0.019 RESID 24 (G): N 109.637 109.637 113.179 -3.542 RESID 24 (G): C 173.968 173.968 172.796 1.172 RESID 24 (G): CA 44.986 44.986 46.248 -1.262 RESID 24 (G): H 8.344 8.344 7.843 0.501 RESID 25 (S): N 114.322 114.322 118.884 -4.562 RESID 25 (S): C 173.083 173.083 173.209 -0.126 RESID 25 (S): CA 57.817 57.817 57.658 0.159 RESID 25 (S): CB 64.378 64.378 64.465 -0.087 RESID 25 (S): H 7.512 7.512 7.728 -0.216 RESID 26 (S): N 112.681 112.681 120.188 -7.507 RESID 26 (S): C 172.520 172.520 172.895 -0.375 RESID 26 (S): CA 54.532 54.532 56.503 -1.971 RESID 26 (S): CB 63.513 63.513 64.895 -1.382 RESID 26 (S): H 8.390 8.390 8.431 -0.041 RESID 27 (P): C 175.326 175.326 176.290 -0.964 RESID 27 (P): CA 62.891 62.891 62.322 0.569 RESID 27 (P): CB 32.122 32.122 32.269 -0.147 RESID 28 (I): N 117.805 117.805 119.545 -1.740 RESID 28 (I): C 176.830 176.830 176.267 0.563 RESID 28 (I): CA 60.928 60.928 60.367 0.561 RESID 28 (I): CB 38.464 38.464 36.048 2.416 RESID 28 (I): H 8.068 8.068 8.150 -0.082 RESID 29 (L): N 126.813 126.813 130.497 -3.684 RESID 29 (L): C 176.201 176.201 175.593 0.608 RESID 29 (L): CA 53.655 53.655 53.603 0.052 RESID 29 (L): CB 46.154 46.154 45.615 0.539 RESID 29 (L): H 8.740 8.740 8.059 0.681 RESID 30 (S): N 118.818 118.818 120.193 -1.375 RESID 30 (S): CA 58.364 58.364 57.830 0.534 RESID 30 (S): CB 63.522 63.522 63.221 0.301 RESID 30 (S): H 8.920 8.920 8.514 0.406 RESID 31 (I): N 119.416 119.416 123.592 -4.176 RESID 31 (I): C 176.112 176.112 175.920 0.192 RESID 31 (I): CA 58.478 58.478 59.725 -1.247 RESID 31 (I): CB 42.961 42.961 41.436 1.525 RESID 31 (I): H 8.291 8.291 8.248 0.043 RESID 32 (T): N 115.858 115.858 117.858 -2.000 RESID 32 (T): C 173.764 173.764 174.108 -0.344 RESID 32 (T): CA 60.786 60.786 61.365 -0.579 RESID 32 (T): CB 70.836 70.836 68.990 1.846 RESID 32 (T): H 8.908 8.908 8.563 0.345 RESID 33 (I): N 124.516 124.516 129.094 -4.578 RESID 33 (I): C 177.171 177.171 175.975 1.196 RESID 33 (I): CA 61.153 61.153 60.905 0.248 RESID 33 (I): CB 39.260 39.260 38.110 1.150 RESID 33 (I): H 8.623 8.623 8.524 0.099 RESID 34 (S): N 123.627 123.627 123.798 -0.171 RESID 34 (S): C 176.264 176.264 174.409 1.855 RESID 34 (S): CA 58.294 58.294 57.643 0.651 RESID 34 (S): CB 64.470 64.470 64.720 -0.250 RESID 34 (S): H 8.832 8.832 8.286 0.546 RESID 35 (E): N 119.589 119.589 123.054 -3.465 RESID 35 (E): C 176.550 176.550 175.987 0.563 RESID 35 (E): CA 59.132 59.132 58.936 0.196 RESID 35 (E): CB 28.634 28.634 29.219 -0.585 RESID 35 (E): H 8.838 8.838 9.053 -0.215 RESID 36 (D): N 114.406 114.406 120.557 -6.151 RESID 36 (D): C 177.064 177.064 176.483 0.581 RESID 36 (D): CA 52.677 52.677 54.121 -1.444 RESID 36 (D): CB 39.890 39.890 41.493 -1.603 RESID 36 (D): H 7.709 7.709 8.061 -0.352 RESID 37 (G): N 107.447 107.447 113.967 -6.520 RESID 37 (G): C 175.396 175.396 174.658 0.738 RESID 37 (G): CA 46.784 46.784 45.539 1.245 RESID 37 (G): H 8.064 8.064 8.579 -0.515 RESID 38 (S): N 116.895 116.895 117.723 -0.828 RESID 38 (S): C 174.769 174.769 173.851 0.918 RESID 38 (S): CA 58.731 58.731 57.488 1.243 RESID 38 (S): CB 63.539 63.539 64.498 -0.959 RESID 38 (S): H 8.033 8.033 7.869 0.164 RESID 39 (M): N 125.939 125.939 117.718 8.221 RESID 39 (M): C 176.098 176.098 174.825 1.273 RESID 39 (M): CA 55.144 55.144 54.170 0.974 RESID 39 (M): CB 34.528 34.528 36.895 -2.367 RESID 39 (M): H 9.170 9.170 8.302 0.868 RESID 40 (S): N 114.565 114.565 114.019 0.546 RESID 40 (S): C 173.430 173.430 171.760 1.670 RESID 40 (S): CA 57.071 57.071 57.213 -0.142 RESID 40 (S): CB 65.778 65.778 66.009 -0.231 RESID 40 (S): H 8.443 8.443 8.852 -0.409 RESID 41 (I): N 124.144 124.144 121.135 3.009 RESID 41 (I): C 177.097 177.097 174.975 2.122 RESID 41 (I): CA 62.405 62.405 58.895 3.510 RESID 41 (I): CB 37.829 37.829 41.005 -3.176 RESID 41 (I): H 8.910 8.910 7.983 0.927 RESID 42 (K): N 129.562 129.562 127.064 2.498 RESID 42 (K): C 176.844 176.844 175.875 0.969 RESID 42 (K): CA 57.101 57.101 56.676 0.425 RESID 42 (K): CB 32.713 32.713 32.363 0.350 RESID 42 (K): H 8.661 8.661 8.436 0.225 RESID 46 (E): H 8.296 8.296 8.367 -0.071 RESID 47 (E): N 122.151 122.151 121.628 0.523 RESID 47 (E): C 177.260 177.260 175.600 1.660 RESID 47 (E): CA 56.772 56.772 55.576 1.196 RESID 47 (E): CB 29.912 29.912 31.606 -1.694 RESID 47 (E): H 8.471 8.471 8.156 0.315 RESID 48 (Q): N 121.644 121.644 116.770 4.874 RESID 48 (Q): C 176.917 176.917 176.579 0.338 RESID 48 (Q): CA 55.839 55.839 57.617 -1.778 RESID 48 (Q): CB 29.274 29.274 27.716 1.558 RESID 48 (Q): H 8.486 8.486 8.566 -0.080 RESID 49 (T): N 115.991 115.991 108.640 7.351 RESID 49 (T): C 175.373 175.373 172.938 2.435 RESID 49 (T): CA 61.987 61.987 63.314 -1.327 RESID 49 (T): CB 69.915 69.915 67.383 2.532 RESID 49 (T): H 8.271 8.271 8.466 -0.195 RESID 50 (L): N 124.864 124.864 118.732 6.132 RESID 50 (L): C 178.744 178.744 176.687 2.057 RESID 50 (L): CA 55.600 55.600 54.666 0.934 RESID 50 (L): CB 41.789 41.789 44.994 -3.205 RESID 50 (L): H 8.387 8.387 7.657 0.730 RESID 51 (G): N 109.791 109.791 112.801 -3.010 RESID 51 (G): C 175.578 175.578 173.900 1.678 RESID 51 (G): CA 45.461 45.461 46.289 -0.828 RESID 51 (G): H 8.442 8.442 8.700 -0.258 RESID 54 (G): C 175.240 175.240 173.100 2.140 RESID 54 (G): CA 44.919 44.919 45.123 -0.204 RESID 55 (S): N 115.566 115.566 116.541 -0.975 RESID 55 (S): C 176.034 176.034 174.402 1.632 RESID 55 (S): CA 58.579 58.579 58.908 -0.329 RESID 55 (S): CB 63.944 63.944 62.201 1.743 RESID 55 (S): H 8.364 8.364 8.095 0.269 RESID 56 (G): N 110.809 110.809 113.599 -2.790 RESID 56 (G): C 175.569 175.569 172.850 2.719 RESID 56 (G): CA 45.599 45.599 45.212 0.387 RESID 56 (G): H 8.533 8.533 7.463 1.070 RESID 59 (G): C 174.320 174.320 173.487 0.833 RESID 59 (G): CA 45.298 45.298 44.654 0.644 RESID 60 (E): N 121.154 121.154 119.150 2.004 RESID 60 (E): C 177.130 177.130 177.263 -0.133 RESID 60 (E): CA 56.817 56.817 55.765 1.052 RESID 60 (E): CB 29.884 29.884 28.515 1.369 RESID 60 (E): H 8.309 8.309 8.766 -0.457 RESID 61 (F): N 120.679 120.679 117.410 3.269 RESID 61 (F): C 176.283 176.283 175.742 0.541 RESID 61 (F): CA 57.649 57.649 56.554 1.095 RESID 61 (F): CB 39.121 39.121 37.440 1.681 RESID 61 (F): H 8.336 8.336 8.066 0.270 RESID 62 (A): N 126.042 126.042 124.158 1.884 RESID 62 (A): C 178.416 178.416 178.604 -0.188 RESID 62 (A): CA 52.718 52.718 53.066 -0.348 RESID 62 (A): CB 19.000 19.000 17.996 1.004 RESID 62 (A): H 8.117 8.117 7.776 0.341 RESID 63 (G): N 107.177 107.177 106.621 0.556 RESID 63 (G): C 174.354 174.354 174.550 -0.196 RESID 63 (G): CA 45.255 45.255 45.194 0.061 RESID 63 (G): H 7.633 7.633 7.571 0.062 RESID 64 (V): N 119.038 119.038 126.256 -7.218 RESID 64 (V): C 176.436 176.436 176.204 0.232 RESID 64 (V): CA 62.228 62.228 63.998 -1.770 RESID 64 (V): CB 32.332 32.332 32.371 -0.039 RESID 64 (V): H 7.828 7.828 8.369 -0.541 RESID 65 (L): N 125.286 125.286 115.100 10.186 RESID 65 (L): C 177.003 177.003 174.708 2.295 RESID 65 (L): CA 54.757 54.757 53.443 1.314 RESID 65 (L): CB 41.759 41.759 45.656 -3.897 RESID 65 (L): H 8.108 8.108 8.016 0.092 RESID 66 (W): N 121.659 121.659 119.407 2.252 RESID 66 (W): C 176.126 176.126 175.006 1.120 RESID 66 (W): CA 56.961 56.961 56.624 0.337 RESID 66 (W): CB 29.776 29.776 30.528 -0.752 RESID 66 (W): H 7.952 7.952 8.398 -0.446 RESID 67 (D): N 121.666 121.666 122.676 -1.010 RESID 67 (D): C 176.127 176.127 173.703 2.424 RESID 67 (D): CA 54.200 54.200 54.840 -0.640 RESID 67 (D): CB 41.457 41.457 42.327 -0.870 RESID 67 (D): H 8.266 8.266 8.288 -0.022 RESID 68 (V): N 121.036 121.036 121.358 -0.322 RESID 68 (V): C 175.255 175.255 173.543 1.712 RESID 68 (V): CA 59.916 59.916 58.302 1.614 RESID 68 (V): CB 32.229 32.229 35.519 -3.290 RESID 68 (V): H 7.954 7.954 7.927 0.027 RESID 69 (P): C 177.494 177.494 175.453 2.041 RESID 69 (P): CA 63.246 63.246 63.316 -0.070 RESID 69 (P): CB 31.634 31.634 29.940 1.694 RESID 70 (S): N 117.420 117.420 116.683 0.737 RESID 70 (S): C 172.881 172.881 172.535 0.346 RESID 70 (S): CA 56.807 56.807 54.797 2.010 RESID 70 (S): CB 63.403 63.403 64.179 -0.776 RESID 70 (S): H 8.402 8.402 8.077 0.325 RESID 73 (P): C 177.762 177.762 176.037 1.725 RESID 73 (P): CA 63.000 63.000 63.142 -0.143 RESID 73 (P): CB 31.595 31.595 31.750 -0.155 RESID 74 (V): N 119.837 119.837 119.498 0.339 RESID 74 (V): C 177.459 177.459 175.923 1.536 RESID 74 (V): CA 62.384 62.384 61.584 0.799 RESID 74 (V): CB 32.410 32.410 33.446 -1.036 RESID 74 (V): H 8.187 8.187 7.347 0.840 RESID 75 (G): N 112.072 112.072 114.448 -2.376 RESID 75 (G): C 174.507 174.507 175.259 -0.752 RESID 75 (G): CA 45.145 45.145 45.317 -0.172 RESID 75 (G): H 8.430 8.430 8.643 -0.213 RESID 76 (K): N 121.004 121.004 118.117 2.887 RESID 76 (K): C 177.041 177.041 176.173 0.868 RESID 76 (K): CA 56.142 56.142 56.933 -0.791 RESID 76 (K): CB 32.895 32.895 31.511 1.384 RESID 76 (K): H 8.207 8.207 8.477 -0.270 RESID 77 (A): N 124.982 124.982 117.099 7.883 RESID 77 (A): C 178.111 178.111 178.644 -0.533 RESID 77 (A): CA 52.860 52.860 52.936 -0.076 RESID 77 (A): CB 18.986 18.986 18.011 0.975 RESID 77 (A): H 8.431 8.431 7.930 0.501 RESID 81 (D): N 119.416 119.416 125.887 -6.471 RESID 81 (D): C 177.906 177.906 174.636 3.270 RESID 81 (D): CA 55.828 55.828 54.562 1.266 RESID 81 (D): CB 40.359 40.359 43.096 -2.737 RESID 81 (D): H 7.783 7.783 8.154 -0.371 RESID 82 (G): N 107.560 107.560 111.996 -4.436 RESID 82 (G): C 172.007 172.007 172.241 -0.234 RESID 82 (G): CA 45.403 45.403 45.650 -0.247 RESID 82 (G): H 8.798 8.798 8.784 0.014 RESID 83 (A): N 122.533 122.533 123.203 -0.670 RESID 83 (A): C 177.344 177.344 175.655 1.689 RESID 83 (A): CA 50.920 50.920 50.541 0.379 RESID 83 (A): CB 19.604 19.604 21.470 -1.866 RESID 83 (A): H 9.377 9.377 7.872 1.505 RESID 84 (Y): N 122.717 122.717 121.809 0.908 RESID 84 (Y): C 175.579 175.579 175.885 -0.306 RESID 84 (Y): CA 57.131 57.131 56.758 0.373 RESID 84 (Y): CB 42.788 42.788 43.001 -0.213 RESID 84 (Y): H 9.506 9.506 8.968 0.538 RESID 85 (R): N 116.594 116.594 122.732 -6.138 RESID 85 (R): C 175.587 175.587 175.466 0.121 RESID 85 (R): CA 55.330 55.330 55.818 -0.488 RESID 85 (R): CB 32.676 32.676 30.994 1.682 RESID 85 (R): H 9.170 9.170 8.819 0.351 RESID 86 (I): N 121.076 121.076 118.203 2.873 RESID 86 (I): C 176.096 176.096 173.898 2.198 RESID 86 (I): CA 61.131 61.131 59.320 1.811 RESID 86 (I): CB 38.654 38.654 41.418 -2.764 RESID 86 (I): H 8.816 8.816 8.717 0.099 RESID 87 (K): N 126.301 126.301 125.748 0.553 RESID 87 (K): C 174.688 174.688 174.350 0.338 RESID 87 (K): CA 54.547 54.547 54.233 0.314 RESID 87 (K): CB 35.732 35.732 36.647 -0.915 RESID 87 (K): H 9.562 9.562 8.638 0.924 RESID 88 (Q): N 121.343 121.343 124.828 -3.485 RESID 88 (Q): C 176.135 176.135 174.021 2.114 RESID 88 (Q): CA 54.389 54.389 53.410 0.979 RESID 88 (Q): CB 32.781 32.781 33.686 -0.905 RESID 88 (Q): H 9.180 9.180 8.464 0.716 RESID 89 (K): N 131.180 131.180 124.131 7.049 RESID 89 (K): C 176.300 176.300 175.383 0.917 RESID 89 (K): CA 57.509 57.509 54.663 2.845 RESID 89 (K): CB 32.282 32.282 32.166 0.116 RESID 89 (K): H 9.184 9.184 8.183 1.001 RESID 90 (G): N 115.574 115.574 111.415 4.159 RESID 90 (G): C 175.100 175.100 172.902 2.198 RESID 90 (G): CA 44.353 44.353 45.069 -0.716 RESID 90 (G): H 7.976 7.976 8.370 -0.394 RESID 91 (I): N 120.578 120.578 118.086 2.492 RESID 91 (I): C 176.607 176.607 176.196 0.411 RESID 91 (I): CA 58.446 58.446 64.409 -5.963 RESID 91 (I): CB 37.677 37.677 36.940 0.737 RESID 91 (I): H 8.412 8.412 8.459 -0.047 RESID 92 (L): N 118.690 118.690 121.976 -3.286 RESID 92 (L): C 177.453 177.453 177.457 -0.004 RESID 92 (L): CA 54.556 54.556 55.888 -1.332 RESID 92 (L): CB 41.478 41.478 43.602 -2.124 RESID 92 (L): H 8.300 8.300 8.107 0.193 RESID 93 (G): N 107.203 107.203 104.410 2.793 RESID 93 (G): C 174.004 174.004 171.800 2.204 RESID 93 (G): CA 44.548 44.548 45.369 -0.821 RESID 93 (G): H 7.405 7.405 7.539 -0.134 RESID 94 (Y): N 120.715 120.715 120.088 0.627 RESID 94 (Y): C 177.338 177.338 175.185 2.153 RESID 94 (Y): CA 58.629 58.629 56.874 1.755 RESID 94 (Y): CB 40.670 40.670 38.400 2.270 RESID 94 (Y): H 8.964 8.964 8.598 0.366 RESID 95 (S): N 115.389 115.389 117.531 -2.142 RESID 95 (S): C 174.208 174.208 172.550 1.658 RESID 95 (S): CA 57.526 57.526 56.665 0.861 RESID 95 (S): CB 65.490 65.490 65.492 -0.002 RESID 95 (S): H 8.603 8.603 8.526 0.077 RESID 96 (Q): N 125.159 125.159 126.345 -1.186 RESID 96 (Q): CA 56.214 56.214 55.481 0.733 RESID 96 (Q): CB 28.207 28.207 28.761 -0.554 RESID 96 (Q): H 9.368 9.368 8.863 0.505 RESID 97 (I): N 119.920 119.920 117.868 2.052 RESID 97 (I): C 175.406 175.406 175.429 -0.023 RESID 97 (I): CA 60.743 60.743 60.640 0.103 RESID 97 (I): CB 38.883 38.883 40.381 -1.498 RESID 97 (I): H 8.646 8.646 8.459 0.187 RESID 98 (G): N 107.772 107.772 107.248 0.524 RESID 98 (G): C 171.754 171.754 172.411 -0.657 RESID 98 (G): CA 46.304 46.304 42.966 3.338 RESID 98 (G): H 7.696 7.696 7.791 -0.095 RESID 99 (A): N 123.594 123.594 122.015 1.579 RESID 99 (A): C 176.061 176.061 176.680 -0.619 RESID 99 (A): CA 50.975 50.975 50.040 0.935 RESID 99 (A): CB 23.502 23.502 21.477 2.025 RESID 99 (A): H 9.138 9.138 8.119 1.019 RESID 100 (G): N 104.159 104.159 110.789 -6.630 RESID 100 (G): C 173.928 173.928 172.624 1.304 RESID 100 (G): CA 46.905 46.905 44.008 2.897 RESID 100 (G): H 8.789 8.789 8.571 0.218 RESID 101 (V): N 115.725 115.725 125.359 -9.634 RESID 101 (V): C 175.575 175.575 174.393 1.182 RESID 101 (V): CA 59.960 59.960 61.781 -1.821 RESID 101 (V): CB 36.539 36.539 32.165 4.374 RESID 101 (V): H 8.390 8.390 7.923 0.467 RESID 102 (Y): N 134.432 134.432 130.094 4.338 RESID 102 (Y): C 175.713 175.713 173.775 1.938 RESID 102 (Y): CA 57.449 57.449 55.861 1.588 RESID 102 (Y): CB 41.243 41.243 42.773 -1.530 RESID 102 (Y): H 10.090 10.090 9.084 1.006 RESID 103 (K): N 127.768 127.768 125.075 2.693 RESID 103 (K): C 175.474 175.474 175.552 -0.078 RESID 103 (K): CA 56.447 56.447 55.912 0.535 RESID 103 (K): CB 36.408 36.408 35.834 0.574 RESID 103 (K): H 8.975 8.975 8.377 0.598 RESID 104 (E): N 126.073 126.073 121.921 4.152 RESID 104 (E): C 177.314 177.314 176.723 0.591 RESID 104 (E): CA 56.763 56.763 59.032 -2.268 RESID 104 (E): CB 27.964 27.964 28.805 -0.841 RESID 104 (E): H 9.303 9.303 9.099 0.204 RESID 105 (G): N 104.651 104.651 107.164 -2.513 RESID 105 (G): C 174.420 174.420 172.634 1.786 RESID 105 (G): CA 45.847 45.847 45.185 0.662 RESID 105 (G): H 8.586 8.586 8.156 0.430 RESID 106 (T): N 117.019 117.019 112.534 4.485 RESID 106 (T): C 172.846 172.846 172.035 0.811 RESID 106 (T): CA 60.955 60.955 59.671 1.284 RESID 106 (T): CB 71.878 71.878 72.070 -0.192 RESID 106 (T): H 7.478 7.478 7.561 -0.083 RESID 107 (F): N 126.127 126.127 123.853 2.274 RESID 107 (F): C 173.267 173.267 173.510 -0.243 RESID 107 (F): CA 57.375 57.375 56.416 0.959 RESID 107 (F): CB 40.046 40.046 42.157 -2.111 RESID 107 (F): H 9.007 9.007 8.924 0.083 RESID 108 (H): N 126.799 126.799 129.879 -3.080 RESID 108 (H): C 174.178 174.178 173.421 0.757 RESID 108 (H): CA 55.778 55.778 54.692 1.086 RESID 108 (H): CB 30.587 30.587 32.397 -1.810 RESID 108 (H): H 7.972 7.972 8.748 -0.776 RESID 109 (T): N 116.641 116.641 120.241 -3.600 RESID 109 (T): C 173.754 173.754 172.686 1.068 RESID 109 (T): CA 60.602 60.602 59.263 1.339 RESID 109 (T): CB 67.918 67.918 70.518 -2.600 RESID 109 (T): H 8.946 8.946 8.457 0.489 RESID 110 (M): N 116.709 116.709 118.742 -2.033 RESID 110 (M): C 177.998 177.998 175.739 2.259 RESID 110 (M): CA 55.200 55.200 53.526 1.674 RESID 110 (M): CB 33.671 33.671 33.472 0.199 RESID 110 (M): H 8.638 8.638 8.452 0.186 RESID 111 (W): N 125.294 125.294 122.326 2.968 RESID 111 (W): C 178.725 178.725 178.297 0.428 RESID 111 (W): CA 61.379 61.379 60.662 0.717 RESID 111 (W): CB 27.279 27.279 31.532 -4.253 RESID 111 (W): H 7.426 7.426 8.161 -0.735 RESID 112 (H): N 111.409 111.409 118.984 -7.575 RESID 112 (H): C 175.936 175.936 176.380 -0.444 RESID 112 (H): CA 58.899 58.899 58.808 0.091 RESID 112 (H): CB 28.972 28.972 28.976 -0.004 RESID 112 (H): H 9.145 9.145 8.562 0.583 RESID 113 (V): N 119.200 119.200 114.138 5.062 RESID 113 (V): C 176.295 176.295 175.745 0.550 RESID 113 (V): CA 65.278 65.278 63.046 2.232 RESID 113 (V): CB 30.980 30.980 31.209 -0.229 RESID 113 (V): H 7.044 7.044 7.438 -0.394 RESID 114 (T): N 100.665 100.665 113.773 -13.108 RESID 114 (T): CA 60.972 60.972 60.992 -0.020 RESID 114 (T): CB 69.811 69.811 68.962 0.849 RESID 114 (T): H 6.258 6.258 7.491 -1.233 RESID 115 (R): N 120.963 120.963 119.383 1.580 RESID 115 (R): C 176.193 176.193 175.906 0.287 RESID 115 (R): CA 56.335 56.335 55.077 1.258 RESID 115 (R): CB 31.507 31.507 30.651 0.855 RESID 115 (R): H 8.904 8.904 8.521 0.383 RESID 116 (G): N 100.910 100.910 106.934 -6.024 RESID 116 (G): C 173.731 173.731 173.520 0.211 RESID 116 (G): CA 44.962 44.962 44.495 0.467 RESID 116 (G): H 6.809 6.809 7.642 -0.833 RESID 117 (A): N 120.615 120.615 121.984 -1.369 RESID 117 (A): C 178.516 178.516 175.859 2.657 RESID 117 (A): CA 52.264 52.264 50.596 1.668 RESID 117 (A): CB 19.398 19.398 20.965 -1.567 RESID 117 (A): H 7.333 7.333 7.574 -0.241 RESID 118 (V): N 120.310 120.310 119.872 0.438 RESID 118 (V): C 174.718 174.718 174.567 0.151 RESID 118 (V): CA 58.428 58.428 61.287 -2.859 RESID 118 (V): CB 31.917 31.917 33.624 -1.707 RESID 118 (V): H 8.421 8.421 8.207 0.214 RESID 119 (L): N 122.335 122.335 126.647 -4.312 RESID 119 (L): C 176.670 176.670 176.214 0.456 RESID 119 (L): CA 52.937 52.937 53.082 -0.145 RESID 119 (L): CB 44.403 44.403 43.830 0.573 RESID 119 (L): H 7.921 7.921 8.323 -0.402 RESID 120 (M): N 116.682 116.682 113.591 3.091 RESID 120 (M): HA 4.313 4.313 4.944 -0.631 RESID 120 (M): CB 14.262 14.262 35.878 -21.616 RESID 120 (M): H 8.260 8.260 8.689 -0.429 RESID 121 (H): N 119.848 119.848 120.149 -0.301 RESID 121 (H): C 175.263 175.263 174.813 0.450 RESID 121 (H): CA 56.430 56.430 55.399 1.031 RESID 121 (H): CB 32.123 32.123 30.957 1.166 RESID 121 (H): H 8.821 8.821 8.814 0.007 RESID 122 (K): N 128.348 128.348 127.495 0.853 RESID 122 (K): C 177.400 177.400 176.369 1.031 RESID 122 (K): CA 57.092 57.092 57.660 -0.568 RESID 122 (K): CB 29.525 29.525 30.065 -0.540 RESID 122 (K): H 9.511 9.511 8.516 0.995 RESID 123 (G): N 104.334 104.334 106.175 -1.841 RESID 123 (G): C 174.443 174.443 173.919 0.524 RESID 123 (G): CA 45.310 45.310 44.775 0.535 RESID 123 (G): H 8.780 8.780 8.101 0.679 RESID 124 (K): N 121.861 121.861 124.388 -2.527 RESID 124 (K): C 175.658 175.658 175.145 0.513 RESID 124 (K): CA 55.025 55.025 55.551 -0.526 RESID 124 (K): CB 33.198 33.198 33.095 0.103 RESID 124 (K): H 7.884 7.884 7.891 -0.007 RESID 125 (R): N 123.381 123.381 128.030 -4.649 RESID 125 (R): C 177.103 177.103 175.583 1.520 RESID 125 (R): CA 56.187 56.187 55.078 1.109 RESID 125 (R): CB 31.811 31.811 32.035 -0.224 RESID 125 (R): H 8.408 8.408 8.626 -0.218 RESID 126 (I): N 125.675 125.675 122.349 3.326 RESID 126 (I): C 175.636 175.636 174.157 1.479 RESID 126 (I): CA 61.145 61.145 59.727 1.418 RESID 126 (I): CB 39.048 39.048 41.145 -2.096 RESID 126 (I): H 9.392 9.392 8.660 0.732 RESID 127 (E): N 125.106 125.106 125.271 -0.165 RESID 127 (E): C 175.572 175.572 175.054 0.518 RESID 127 (E): CA 54.564 54.564 52.558 2.006 RESID 127 (E): CB 29.392 29.392 29.382 0.010 RESID 127 (E): H 8.656 8.656 8.751 -0.095 RESID 129 (S): C 174.227 174.227 174.503 -0.276 RESID 129 (S): CA 59.132 59.132 59.619 -0.487 RESID 129 (S): CB 65.312 65.312 64.213 1.099 RESID 130 (W): N 123.643 123.643 121.233 2.410 RESID 130 (W): C 173.323 173.323 173.333 -0.010 RESID 130 (W): CA 58.046 58.046 57.964 0.082 RESID 130 (W): CB 30.110 30.110 31.841 -1.731 RESID 130 (W): H 7.872 7.872 8.008 -0.136 RESID 131 (A): N 125.303 125.303 126.754 -1.451 RESID 131 (A): C 175.239 175.239 175.251 -0.012 RESID 131 (A): CA 51.751 51.751 51.444 0.307 RESID 131 (A): CB 22.736 22.736 21.479 1.257 RESID 131 (A): H 7.125 7.125 7.669 -0.544 RESID 132 (D): N 117.019 117.019 126.717 -9.698 RESID 132 (D): C 176.939 176.939 176.530 0.409 RESID 132 (D): CA 53.270 53.270 54.077 -0.807 RESID 132 (D): CB 43.930 43.930 42.418 1.512 RESID 132 (D): H 7.478 7.478 8.983 -1.505 RESID 133 (V): N 125.305 125.305 124.296 1.009 RESID 133 (V): C 177.366 177.366 177.125 0.241 RESID 133 (V): CA 65.864 65.864 66.101 -0.237 RESID 133 (V): CB 30.649 30.649 31.611 -0.962 RESID 133 (V): H 8.319 8.319 8.535 -0.216 RESID 134 (K): N 120.649 120.649 120.335 0.314 RESID 134 (K): C 178.941 178.941 177.805 1.136 RESID 134 (K): CA 59.541 59.541 58.858 0.683 RESID 134 (K): CB 31.672 31.672 31.665 0.007 RESID 134 (K): H 7.707 7.707 8.288 -0.581 RESID 135 (K): N 115.496 115.496 116.322 -0.826 RESID 135 (K): C 176.980 176.980 176.503 0.477 RESID 135 (K): CA 57.092 57.092 56.473 0.619 RESID 135 (K): CB 33.285 33.285 32.032 1.253 RESID 135 (K): H 7.589 7.589 8.325 -0.736 RESID 136 (D): N 116.809 116.809 117.922 -1.113 RESID 136 (D): C 175.653 175.653 174.040 1.613 RESID 136 (D): CA 54.359 54.359 55.009 -0.650 RESID 136 (D): CB 37.604 37.604 39.486 -1.882 RESID 136 (D): H 7.989 7.989 7.709 0.280 RESID 137 (L): N 117.085 117.085 111.318 5.767 RESID 137 (L): C 175.118 175.118 174.157 0.961 RESID 137 (L): CA 54.467 54.467 54.370 0.097 RESID 137 (L): CB 46.512 46.512 44.781 1.731 RESID 137 (L): H 7.761 7.761 8.242 -0.481 RESID 138 (I): N 117.920 117.920 119.355 -1.435 RESID 138 (I): C 172.151 172.151 174.596 -2.445 RESID 138 (I): CA 60.392 60.392 59.660 0.732 RESID 138 (I): CB 41.626 41.626 41.685 -0.059 RESID 138 (I): H 8.631 8.631 8.000 0.631 RESID 139 (S): N 120.911 120.911 118.891 2.020 RESID 139 (S): C 174.585 174.585 172.512 2.073 RESID 139 (S): CA 57.041 57.041 56.436 0.605 RESID 139 (S): CB 67.794 67.794 65.757 2.037 RESID 139 (S): H 10.014 10.014 8.590 1.424 RESID 140 (Y): N 120.343 120.343 125.519 -5.176 RESID 140 (Y): C 176.448 176.448 175.284 1.164 RESID 140 (Y): CA 57.366 57.366 57.833 -0.467 RESID 140 (Y): CB 41.005 41.005 41.946 -0.941 RESID 140 (Y): H 9.434 9.434 9.010 0.424 RESID 141 (G): N 112.307 112.307 114.646 -2.339 RESID 141 (G): C 173.853 173.853 173.812 0.041 RESID 141 (G): CA 46.067 46.067 45.040 1.027 RESID 141 (G): H 8.438 8.438 8.767 -0.329 RESID 142 (G): N 107.578 107.578 107.224 0.354 RESID 142 (G): C 173.376 173.376 173.416 -0.040 RESID 142 (G): CA 44.472 44.472 44.834 -0.361 RESID 142 (G): H 7.476 7.476 7.617 -0.141 RESID 143 (G): N 105.755 105.755 107.463 -1.708 RESID 143 (G): C 173.011 173.011 174.235 -1.224 RESID 143 (G): CA 43.928 43.928 43.659 0.269 RESID 143 (G): H 8.367 8.367 8.268 0.099 RESID 144 (W): N 119.398 119.398 123.016 -3.618 RESID 144 (W): C 179.015 179.015 175.716 3.299 RESID 144 (W): CA 59.983 59.983 56.687 3.296 RESID 144 (W): CB 29.717 29.717 29.879 -0.162 RESID 144 (W): H 8.013 8.013 8.510 -0.497 RESID 145 (K): N 127.239 127.239 126.348 0.891 RESID 145 (K): C 177.583 177.583 175.683 1.900 RESID 145 (K): CA 54.198 54.198 55.129 -0.931 RESID 145 (K): CB 34.922 34.922 34.661 0.261 RESID 145 (K): H 11.388 11.388 7.861 3.527 RESID 146 (L): N 117.331 117.331 117.110 0.221 RESID 146 (L): C 177.962 177.962 176.327 1.635 RESID 146 (L): CA 55.294 55.294 55.975 -0.681 RESID 146 (L): CB 38.844 38.844 41.642 -2.798 RESID 146 (L): H 5.842 5.842 8.651 -2.809 RESID 147 (E): N 120.679 120.679 121.302 -0.623 RESID 147 (E): C 177.813 177.813 176.753 1.060 RESID 147 (E): CA 56.067 56.067 56.287 -0.220 RESID 147 (E): CB 32.477 32.477 32.243 0.234 RESID 147 (E): H 9.137 9.137 8.929 0.208 RESID 148 (G): N 108.928 108.928 109.149 -0.221 RESID 148 (G): C 173.596 173.596 172.650 0.946 RESID 148 (G): CA 46.572 46.572 44.746 1.826 RESID 148 (G): H 7.737 7.737 8.014 -0.277 RESID 149 (E): N 125.431 125.431 117.076 8.355 RESID 149 (E): C 176.088 176.088 175.919 0.169 RESID 149 (E): CA 54.544 54.544 54.520 0.024 RESID 149 (E): CB 32.087 32.087 33.182 -1.095 RESID 149 (E): H 8.778 8.778 8.162 0.616 RESID 150 (W): N 129.539 129.539 123.686 5.853 RESID 150 (W): C 175.394 175.394 175.547 -0.153 RESID 150 (W): CA 59.394 59.394 58.719 0.675 RESID 150 (W): CB 27.694 27.694 29.929 -2.235 RESID 150 (W): H 9.492 9.492 8.591 0.901 RESID 151 (K): N 130.080 130.080 129.405 0.675 RESID 151 (K): C 173.707 173.707 175.307 -1.600 RESID 151 (K): CA 53.896 53.896 54.793 -0.897 RESID 151 (K): CB 33.185 33.185 32.701 0.484 RESID 151 (K): H 7.342 7.342 8.129 -0.787 RESID 152 (E): N 121.134 121.134 123.815 -2.681 RESID 152 (E): C 177.820 177.820 177.908 -0.088 RESID 152 (E): CA 57.624 57.624 56.606 1.018 RESID 152 (E): CB 28.808 28.808 29.407 -0.599 RESID 152 (E): H 7.520 7.520 8.061 -0.541 RESID 153 (G): N 112.956 112.956 111.115 1.841 RESID 153 (G): C 174.929 174.929 174.209 0.720 RESID 153 (G): CA 45.126 45.126 45.307 -0.181 RESID 153 (G): H 7.877 7.877 8.651 -0.774 RESID 154 (E): N 119.757 119.757 123.585 -3.828 RESID 154 (E): C 178.104 178.104 175.981 2.123 RESID 154 (E): CA 56.330 56.330 56.256 0.074 RESID 154 (E): CB 30.049 30.049 30.622 -0.573 RESID 154 (E): H 7.888 7.888 7.880 0.008 RESID 155 (E): C 176.332 176.332 175.939 0.393 RESID 155 (E): CA 57.259 57.259 56.154 1.105 RESID 155 (E): CB 31.415 31.415 30.295 1.120 RESID 156 (V): N 109.669 109.669 115.807 -6.138 RESID 156 (V): C 175.639 175.639 174.723 0.916 RESID 156 (V): CA 58.758 58.758 59.099 -0.341 RESID 156 (V): CB 35.717 35.717 35.202 0.515 RESID 156 (V): H 8.815 8.815 8.642 0.173 RESID 157 (Q): N 116.392 116.392 116.594 -0.202 RESID 157 (Q): C 176.745 176.745 174.302 2.443 RESID 157 (Q): CA 53.863 53.863 54.084 -0.221 RESID 157 (Q): CB 29.762 29.762 33.395 -3.633 RESID 157 (Q): H 9.084 9.084 8.346 0.738 RESID 158 (V): N 121.041 121.041 120.467 0.574 RESID 158 (V): C 175.316 175.316 173.639 1.677 RESID 158 (V): CA 61.477 61.477 59.667 1.810 RESID 158 (V): CB 31.391 31.391 35.843 -4.452 RESID 158 (V): H 8.896 8.896 8.751 0.145 RESID 159 (L): N 131.624 131.624 128.886 2.738 RESID 159 (L): C 173.643 173.643 176.060 -2.417 RESID 159 (L): CA 53.179 53.179 54.738 -1.559 RESID 159 (L): CB 39.144 39.144 40.278 -1.134 RESID 159 (L): H 8.280 8.280 8.589 -0.309 RESID 160 (A): N 123.063 123.063 127.801 -4.738 RESID 160 (A): C 179.069 179.069 176.212 2.857 RESID 160 (A): CA 52.516 52.516 51.152 1.364 RESID 160 (A): CB 16.726 16.726 19.121 -2.395 RESID 160 (A): H 7.798 7.798 8.425 -0.627 RESID 161 (L): N 129.664 129.664 125.100 4.564 RESID 161 (L): C 175.504 175.504 176.724 -1.220 RESID 161 (L): CA 52.168 52.168 53.318 -1.150 RESID 161 (L): CB 38.848 38.848 43.150 -4.302 RESID 161 (L): H 7.838 7.838 8.280 -0.442 RESID 162 (E): N 120.301 120.301 118.198 2.103 RESID 162 (E): C 176.904 176.904 174.896 2.008 RESID 162 (E): CA 54.846 54.846 57.286 -2.440 RESID 162 (E): CB 29.629 29.629 28.623 1.006 RESID 162 (E): H 7.987 7.987 8.535 -0.548 RESID 163 (P): C 178.600 178.600 177.025 1.575 RESID 163 (P): CA 63.797 63.797 64.885 -1.088 RESID 163 (P): CB 31.636 31.636 31.955 -0.319 RESID 164 (G): N 111.390 111.390 109.043 2.347 RESID 164 (G): C 174.128 174.128 173.152 0.976 RESID 164 (G): CA 45.905 45.905 45.264 0.641 RESID 164 (G): H 8.890 8.890 8.561 0.329 RESID 165 (K): N 118.153 118.153 118.928 -0.775 RESID 165 (K): C 177.003 177.003 173.915 3.088 RESID 165 (K): CA 53.747 53.747 54.325 -0.578 RESID 165 (K): CB 35.003 35.003 35.330 -0.327 RESID 165 (K): H 7.748 7.748 7.356 0.392 RESID 166 (N): N 120.270 120.270 118.721 1.549 RESID 166 (N): C 174.540 174.540 173.215 1.325 RESID 166 (N): CA 52.401 52.401 50.438 1.964 RESID 166 (N): CB 36.257 36.257 39.002 -2.745 RESID 166 (N): H 8.753 8.753 8.139 0.614 RESID 167 (P): C 175.435 175.435 175.888 -0.453 RESID 167 (P): CA 63.809 63.809 63.345 0.464 RESID 167 (P): CB 31.247 31.247 30.766 0.481 RESID 168 (R): N 122.982 122.982 121.160 1.822 RESID 168 (R): C 172.844 172.844 173.742 -0.898 RESID 168 (R): CA 55.388 55.388 54.173 1.215 RESID 168 (R): CB 33.399 33.399 32.804 0.595 RESID 168 (R): H 7.881 7.881 8.576 -0.695 RESID 169 (A): N 126.914 126.914 123.855 3.059 RESID 169 (A): C 177.504 177.504 176.779 0.725 RESID 169 (A): CA 50.426 50.426 51.202 -0.776 RESID 169 (A): CB 19.823 19.823 18.904 0.919 RESID 169 (A): H 8.492 8.492 8.520 -0.028 RESID 170 (V): N 122.053 122.053 125.540 -3.487 RESID 170 (V): C 174.560 174.560 175.755 -1.195 RESID 170 (V): CA 61.814 61.814 61.578 0.236 RESID 170 (V): CB 33.817 33.817 32.581 1.236 RESID 170 (V): H 8.449 8.449 8.653 -0.204 RESID 171 (Q): N 129.880 129.880 127.031 2.849 RESID 171 (Q): C 174.334 174.334 175.311 -0.977 RESID 171 (Q): CA 54.400 54.400 56.521 -2.121 RESID 171 (Q): CB 30.968 30.968 30.383 0.585 RESID 171 (Q): H 9.370 9.370 8.622 0.748 RESID 172 (T): N 117.396 117.396 118.680 -1.284 RESID 172 (T): C 171.373 171.373 172.771 -1.398 RESID 172 (T): CA 60.663 60.663 60.935 -0.273 RESID 172 (T): CB 70.489 70.489 71.055 -0.566 RESID 172 (T): H 9.106 9.106 8.912 0.194 RESID 173 (K): N 127.433 127.433 128.213 -0.780 RESID 173 (K): C 174.147 174.147 174.946 -0.799 RESID 173 (K): CA 53.075 53.075 53.593 -0.518 RESID 173 (K): CB 32.211 32.211 33.097 -0.886 RESID 173 (K): H 7.956 7.956 8.323 -0.367 RESID 174 (P): C 179.171 179.171 177.021 2.150 RESID 175 (G): N 107.331 107.331 110.264 -2.933 RESID 175 (G): C 173.176 173.176 172.858 0.318 RESID 175 (G): CA 43.346 43.346 43.508 -0.162 RESID 175 (G): H 8.669 8.669 8.635 0.034 RESID 176 (L): N 117.403 117.403 115.065 2.338 RESID 176 (L): C 176.252 176.252 174.565 1.687 RESID 176 (L): CA 54.271 54.271 54.197 0.074 RESID 176 (L): CB 46.561 46.561 45.186 1.375 RESID 176 (L): H 8.561 8.561 8.181 0.380 RESID 177 (F): N 119.142 119.142 117.091 2.051 RESID 177 (F): C 176.576 176.576 173.895 2.681 RESID 177 (F): CA 53.325 53.325 55.302 -1.977 RESID 177 (F): CB 39.220 39.220 41.652 -2.432 RESID 177 (F): H 9.447 9.447 8.725 0.722 RESID 178 (K): N 122.467 122.467 123.988 -1.521 RESID 178 (K): C 177.014 177.014 176.370 0.644 RESID 178 (K): CA 55.933 55.933 56.631 -0.698 RESID 178 (K): CB 31.850 31.850 34.002 -2.152 RESID 178 (K): H 9.252 9.252 8.746 0.506 RESID 179 (T): N 115.155 115.155 115.898 -0.743 RESID 179 (T): C 176.117 176.117 173.756 2.361 RESID 179 (T): CA 59.964 59.964 60.641 -0.677 RESID 179 (T): CB 72.252 72.252 71.350 0.901 RESID 179 (T): H 8.049 8.049 8.411 -0.362 RESID 180 (N): C 176.004 176.004 176.216 -0.212 RESID 180 (N): CA 55.133 55.133 55.509 -0.376 RESID 180 (N): CB 37.213 37.213 38.524 -1.311 RESID 181 (A): N 122.050 122.050 120.471 1.579 RESID 181 (A): C 177.328 177.328 178.467 -1.139 RESID 181 (A): CA 51.689 51.689 54.830 -3.141 RESID 181 (A): CB 19.432 19.432 18.663 0.769 RESID 181 (A): H 8.341 8.341 8.399 -0.058 RESID 182 (G): N 107.872 107.872 103.781 4.091 RESID 182 (G): C 174.632 174.632 172.785 1.847 RESID 182 (G): CA 44.560 44.560 45.442 -0.882 RESID 182 (G): H 7.488 7.488 8.017 -0.529 RESID 183 (T): N 116.595 116.595 113.915 2.680 RESID 183 (T): C 175.185 175.185 172.891 2.294 RESID 183 (T): CA 61.589 61.589 61.562 0.027 RESID 183 (T): CB 70.938 70.938 70.265 0.673 RESID 183 (T): H 8.703 8.703 7.776 0.927 RESID 184 (I): N 123.398 123.398 124.943 -1.545 RESID 184 (I): C 175.703 175.703 174.285 1.418 RESID 184 (I): CA 60.054 60.054 58.974 1.080 RESID 184 (I): CB 42.659 42.659 40.614 2.045 RESID 184 (I): H 9.096 9.096 8.191 0.905 RESID 185 (G): N 111.487 111.487 110.720 0.767 RESID 185 (G): C 172.577 172.577 172.871 -0.294 RESID 185 (G): CA 46.608 46.608 43.807 2.801 RESID 185 (G): H 9.110 9.110 8.366 0.744 RESID 186 (A): N 123.555 123.555 126.453 -2.898 RESID 186 (A): C 176.406 176.406 175.265 1.141 RESID 186 (A): CA 50.261 50.261 51.319 -1.058 RESID 186 (A): CB 19.975 19.975 22.984 -3.009 RESID 186 (A): H 7.027 7.027 8.605 -1.578 RESID 187 (V): N 116.461 116.461 121.045 -4.584 RESID 187 (V): C 175.719 175.719 174.509 1.210 RESID 187 (V): CA 59.099 59.099 62.708 -3.609 RESID 187 (V): CB 33.105 33.105 32.448 0.657 RESID 187 (V): H 9.219 9.219 7.993 1.226 RESID 188 (S): N 127.219 127.219 126.078 1.141 RESID 188 (S): C 174.177 174.177 172.569 1.608 RESID 188 (S): CA 54.874 54.874 57.256 -2.382 RESID 188 (S): CB 62.360 62.360 63.236 -0.876 RESID 188 (S): H 9.724 9.724 8.750 0.974 RESID 189 (L): N 118.748 118.748 127.083 -8.335 RESID 189 (L): C 175.673 175.673 174.522 1.151 RESID 189 (L): CA 53.331 53.331 53.471 -0.140 RESID 189 (L): CB 46.549 46.549 44.773 1.776 RESID 189 (L): H 6.944 6.944 8.417 -1.473 RESID 190 (D): N 125.657 125.657 126.806 -1.149 RESID 190 (D): C 174.620 174.620 174.963 -0.343 RESID 190 (D): CA 53.305 53.305 54.808 -1.503 RESID 190 (D): CB 41.768 41.768 40.898 0.870 RESID 190 (D): H 8.769 8.769 8.416 0.353 RESID 191 (F): N 122.948 122.948 122.446 0.502 RESID 191 (F): C 175.199 175.199 174.658 0.541 RESID 191 (F): CA 55.789 55.789 56.638 -0.848 RESID 191 (F): CB 42.202 42.202 42.268 -0.066 RESID 191 (F): H 7.378 7.378 7.813 -0.435 RESID 192 (S): N 114.285 114.285 116.655 -2.370 RESID 192 (S): CA 58.019 58.019 57.982 0.037 RESID 192 (S): CB 63.378 63.378 62.362 1.016 RESID 192 (S): H 9.366 9.366 8.708 0.658 RESID 194 (G): C 176.915 176.915 174.112 2.803 RESID 194 (G): CA 45.261 45.261 44.870 0.391 RESID 195 (T): N 119.714 119.714 120.523 -0.809 RESID 195 (T): C 175.659 175.659 174.685 0.974 RESID 195 (T): CA 64.790 64.790 62.265 2.525 RESID 195 (T): CB 69.236 69.236 69.007 0.229 RESID 195 (T): H 12.200 12.200 8.279 3.921 RESID 196 (S): N 130.630 130.630 123.537 7.093 RESID 196 (S): C 172.867 172.867 175.038 -2.171 RESID 196 (S): CA 59.657 59.657 59.953 -0.296 RESID 196 (S): CB 68.024 68.024 62.242 5.782 RESID 196 (S): H 13.087 13.087 8.921 4.166 RESID 197 (G): N 112.205 112.205 114.041 -1.836 RESID 197 (G): C 173.096 173.096 174.747 -1.651 RESID 197 (G): CA 44.597 44.597 44.824 -0.227 RESID 197 (G): H 10.195 10.195 8.184 2.011 RESID 198 (S): N 115.961 115.961 120.096 -4.135 RESID 198 (S): CA 59.973 59.973 58.544 1.429 RESID 198 (S): CB 61.772 61.772 63.048 -1.276 RESID 198 (S): H 8.504 8.504 8.232 0.272 RESID 199 (P): C 174.036 174.036 176.174 -2.138 RESID 199 (P): CA 63.142 63.142 63.021 0.121 RESID 199 (P): CB 32.279 32.279 32.056 0.223 RESID 200 (I): N 119.711 119.711 126.395 -6.684 RESID 200 (I): C 176.606 176.606 175.379 1.227 RESID 200 (I): CA 60.377 60.377 61.743 -1.367 RESID 200 (I): CB 37.704 37.704 37.699 0.005 RESID 200 (I): H 8.400 8.400 8.234 0.166 RESID 201 (I): N 125.963 125.963 127.448 -1.485 RESID 201 (I): C 176.163 176.163 174.512 1.651 RESID 201 (I): CA 60.409 60.409 59.523 0.886 RESID 201 (I): CB 42.245 42.245 42.013 0.232 RESID 201 (I): H 9.846 9.846 8.511 1.335 RESID 202 (D): N 122.065 122.065 121.282 0.783 RESID 202 (D): C 178.997 178.997 176.706 2.291 RESID 202 (D): CA 52.213 52.213 52.112 0.101 RESID 202 (D): CB 42.720 42.720 43.831 -1.111 RESID 202 (D): H 8.865 8.865 8.395 0.470 RESID 203 (K): N 115.843 115.843 120.110 -4.267 RESID 203 (K): C 178.991 178.991 177.632 1.359 RESID 203 (K): CA 57.952 57.952 58.008 -0.056 RESID 203 (K): CB 31.282 31.282 32.208 -0.926 RESID 203 (K): H 7.980 7.980 8.453 -0.473 RESID 204 (K): N 118.160 118.160 115.178 2.982 RESID 204 (K): C 177.772 177.772 177.045 0.727 RESID 204 (K): CA 55.695 55.695 56.697 -1.002 RESID 204 (K): CB 31.283 31.283 32.995 -1.712 RESID 204 (K): H 7.784 7.784 7.834 -0.050 RESID 205 (G): N 109.443 109.443 105.547 3.896 RESID 205 (G): C 174.581 174.581 174.195 0.386 RESID 205 (G): CA 45.755 45.755 44.553 1.202 RESID 205 (G): H 8.726 8.726 7.462 1.264 RESID 206 (K): N 119.625 119.625 121.672 -2.047 RESID 206 (K): C 176.298 176.298 176.040 0.258 RESID 206 (K): CA 54.207 54.207 56.206 -1.999 RESID 206 (K): CB 31.130 31.130 33.129 -1.999 RESID 206 (K): H 8.510 8.510 7.961 0.549 RESID 207 (V): N 123.120 123.120 125.494 -2.374 RESID 207 (V): C 177.560 177.560 176.889 0.671 RESID 207 (V): CA 62.691 62.691 63.141 -0.450 RESID 207 (V): CB 30.300 30.300 31.440 -1.140 RESID 207 (V): H 9.106 9.106 8.682 0.424 RESID 208 (V): N 120.501 120.501 127.587 -7.086 RESID 208 (V): C 175.408 175.408 176.273 -0.865 RESID 208 (V): CA 60.500 60.500 64.718 -4.218 RESID 208 (V): CB 30.010 30.010 31.976 -1.966 RESID 208 (V): H 9.038 9.038 8.514 0.524 RESID 209 (G): N 104.406 104.406 103.905 0.501 RESID 209 (G): C 170.504 170.504 172.124 -1.620 RESID 209 (G): CA 45.074 45.074 45.270 -0.196 RESID 209 (G): H 7.552 7.552 7.900 -0.348 RESID 210 (L): N 116.749 116.749 118.784 -2.035 RESID 210 (L): C 176.866 176.866 174.997 1.869 RESID 210 (L): CA 53.477 53.477 53.474 0.003 RESID 210 (L): CB 44.237 44.237 47.158 -2.921 RESID 210 (L): H 9.315 9.315 8.657 0.658 RESID 211 (Y): N 121.034 121.034 122.975 -1.941 RESID 211 (Y): C 175.398 175.398 174.528 0.870 RESID 211 (Y): CA 58.441 58.441 57.255 1.187 RESID 211 (Y): CB 41.028 41.028 38.636 2.392 RESID 211 (Y): H 8.805 8.805 8.632 0.173 RESID 212 (G): N 112.831 112.831 116.288 -3.457 RESID 212 (G): C 172.822 172.822 172.296 0.526 RESID 212 (G): CA 46.525 46.525 45.489 1.036 RESID 212 (G): H 8.115 8.115 8.153 -0.038 RESID 213 (N): N 122.619 122.619 118.492 4.127 RESID 213 (N): C 174.870 174.870 174.366 0.504 RESID 213 (N): CA 52.940 52.940 52.770 0.170 RESID 213 (N): CB 40.948 40.948 40.957 -0.009 RESID 213 (N): H 9.511 9.511 7.971 1.540 RESID 214 (G): N 112.816 112.816 108.652 4.164 RESID 214 (G): C 172.019 172.019 172.843 -0.824 RESID 214 (G): CA 46.870 46.870 45.968 0.902 RESID 214 (G): H 7.869 7.869 7.983 -0.114 RESID 215 (V): N 111.633 111.633 117.570 -5.937 RESID 215 (V): C 172.625 172.625 174.083 -1.458 RESID 215 (V): CA 58.982 58.982 60.608 -1.626 RESID 215 (V): CB 35.635 35.635 34.880 0.755 RESID 215 (V): H 8.410 8.410 8.358 0.052 RESID 216 (V): N 118.114 118.114 117.845 0.269 RESID 216 (V): C 178.148 178.148 175.090 3.058 RESID 216 (V): CA 60.523 60.523 61.650 -1.127 RESID 216 (V): CB 32.628 32.628 32.246 0.382 RESID 216 (V): H 7.798 7.798 8.428 -0.630 RESID 217 (T): N 117.850 117.850 114.188 3.662 RESID 217 (T): C 177.924 177.924 173.871 4.053 RESID 217 (T): CA 61.389 61.389 58.642 2.747 RESID 217 (T): CB 70.852 70.852 70.869 -0.017 RESID 217 (T): H 8.992 8.992 8.025 0.967 RESID 219 (S): N 111.213 111.213 119.868 -8.655 RESID 219 (S): C 175.554 175.554 174.565 0.989 RESID 219 (S): CA 58.476 58.476 58.879 -0.403 RESID 219 (S): CB 63.385 63.385 62.814 0.571 RESID 219 (S): H 7.938 7.938 9.038 -1.100 RESID 220 (G): N 110.719 110.719 106.061 4.658 RESID 220 (G): C 174.196 174.196 173.618 0.578 RESID 220 (G): CA 44.906 44.906 45.395 -0.489 RESID 220 (G): H 8.123 8.123 8.189 -0.066 RESID 221 (A): N 123.931 123.931 122.823 1.108 RESID 221 (A): C 176.548 176.548 176.737 -0.189 RESID 221 (A): CA 51.770 51.770 52.079 -0.309 RESID 221 (A): CB 18.488 18.488 19.670 -1.182 RESID 221 (A): H 7.268 7.268 7.428 -0.160 RESID 222 (Y): N 122.796 122.796 127.735 -4.939 RESID 222 (Y): C 175.036 175.036 173.561 1.475 RESID 222 (Y): CA 58.043 58.043 59.027 -0.984 RESID 222 (Y): CB 39.754 39.754 38.548 1.206 RESID 222 (Y): H 8.162 8.162 8.119 0.043 RESID 223 (V): N 125.985 125.985 129.498 -3.513 RESID 223 (V): C 175.171 175.171 174.151 1.020 RESID 223 (V): CA 60.198 60.198 60.832 -0.634 RESID 223 (V): CB 33.258 33.258 34.145 -0.887 RESID 223 (V): H 7.957 7.957 8.367 -0.410 RESID 224 (S): N 117.035 117.035 122.035 -5.000 RESID 224 (S): C 176.078 176.078 173.219 2.859 RESID 224 (S): CA 55.947 55.947 56.420 -0.473 RESID 224 (S): CB 66.563 66.563 66.637 -0.074 RESID 224 (S): H 8.507 8.507 8.422 0.085 RESID 225 (A): N 129.675 129.675 126.264 3.411 RESID 225 (A): C 180.182 180.182 176.847 3.335 RESID 225 (A): CA 53.348 53.348 51.907 1.441 RESID 225 (A): CB 18.736 18.736 18.627 0.109 RESID 225 (A): H 9.539 9.539 8.583 0.956 RESID 226 (I): N 122.435 122.435 115.901 6.534 RESID 226 (I): C 174.938 174.938 175.231 -0.293 RESID 226 (I): CA 62.123 62.123 61.486 0.637 RESID 226 (I): CB 35.317 35.317 35.803 -0.486 RESID 226 (I): H 7.868 7.868 7.303 0.565 RESID 227 (A): N 130.323 130.323 130.480 -0.157 RESID 227 (A): C 175.445 175.445 176.928 -1.483 RESID 227 (A): CA 53.407 53.407 52.665 0.742 RESID 227 (A): CB 20.555 20.555 20.101 0.455 RESID 227 (A): H 7.464 7.464 8.274 -0.810 RESID 228 (Q): N 124.539 124.539 123.559 0.980 RESID 228 (Q): C 174.675 174.675 175.682 -1.007 RESID 228 (Q): CA 53.260 53.260 53.452 -0.192 RESID 228 (Q): CB 33.316 33.316 29.788 3.528 RESID 228 (Q): H 8.308 8.308 8.274 0.034 RESID 229 (T): N 118.345 118.345 114.650 3.695 RESID 229 (T): C 172.612 172.612 174.433 -1.821 RESID 229 (T): CA 59.803 59.803 62.043 -2.240 RESID 229 (T): CB 70.192 70.192 69.114 1.078 RESID 229 (T): H 8.040 8.040 8.537 -0.497 RESID 230 (E): N 121.363 121.363 123.403 -2.040 RESID 230 (E): C 176.736 176.736 176.207 0.529 RESID 230 (E): CA 57.048 57.048 55.861 1.187 RESID 230 (E): CB 29.811 29.811 29.632 0.179 RESID 230 (E): H 7.787 7.787 7.763 0.024 RESID 231 (K): N 122.827 122.827 117.740 5.087 RESID 231 (K): C 177.532 177.532 175.243 2.289 RESID 231 (K): CA 56.806 56.806 56.731 0.075 RESID 231 (K): CB 32.285 32.285 32.694 -0.409 RESID 231 (K): H 8.340 8.340 7.117 1.223 RESID 232 (S): N 120.023 120.023 118.109 1.914 RESID 232 (S): C 175.224 175.224 175.451 -0.227 RESID 232 (S): CA 58.221 58.221 58.544 -0.323 RESID 232 (S): CB 63.872 63.872 63.379 0.493 RESID 232 (S): H 8.784 8.784 8.353 0.431 RESID 233 (I): N 123.262 123.262 128.846 -5.584 RESID 233 (I): C 176.907 176.907 176.420 0.487 RESID 233 (I): CA 61.030 61.030 60.765 0.265 RESID 233 (I): CB 38.409 38.409 37.359 1.050 RESID 233 (I): H 8.299 8.299 8.601 -0.302 RESID 234 (E): N 124.479 124.479 128.647 -4.168 RESID 234 (E): C 176.583 176.583 176.482 0.101 RESID 234 (E): CA 56.342 56.342 58.252 -1.910 RESID 234 (E): CB 30.060 30.060 29.068 0.992 RESID 234 (E): H 8.386 8.386 8.461 -0.075 RESID 235 (D): N 121.753 121.753 119.293 2.460 RESID 235 (D): C 176.217 176.217 176.771 -0.554 RESID 235 (D): CA 54.345 54.345 55.611 -1.266 RESID 235 (D): CB 41.157 41.157 40.603 0.554 RESID 235 (D): H 8.365 8.365 8.392 -0.027 RESID 236 (N): N 119.728 119.728 118.965 0.763 RESID 236 (N): C 173.890 173.890 173.418 0.472 RESID 236 (N): CA 51.358 51.358 52.096 -0.738 RESID 236 (N): CB 38.745 38.745 38.973 -0.228 RESID 236 (N): H 8.412 8.412 7.685 0.727 RESID 237 (P): C 177.574 177.574 177.130 0.444 RESID 237 (P): CA 63.402 63.402 62.347 1.055 RESID 237 (P): CB 31.773 31.773 32.669 -0.896 RESID 238 (E): N 120.296 120.296 123.034 -2.738 RESID 238 (E): C 177.073 177.073 177.552 -0.479 RESID 238 (E): CA 56.671 56.671 58.142 -1.472 RESID 238 (E): CB 29.638 29.638 30.035 -0.397 RESID 238 (E): H 8.400 8.400 8.820 -0.420 RESID 239 (I): N 121.545 121.545 116.428 5.117 RESID 239 (I): C 175.973 175.973 174.693 1.280 RESID 239 (I): CA 61.147 61.147 61.719 -0.572 RESID 239 (I): CB 38.523 38.523 38.834 -0.311 RESID 239 (I): H 8.029 8.029 7.756 0.273 N HA C CA CB H RESID 3 (A): 7.974 ----- 2.274 -0.154 -0.690 0.719 RESID 4 (A): 3.261 ----- 1.492 -0.655 -0.654 0.181 RESID 5 (D): -0.966 ----- 1.492 0.230 2.542 -0.170 RESID 6 (L): 0.353 ----- 1.375 0.136 -0.164 0.524 RESID 7 (E): -1.984 ----- 1.493 0.748 -0.291 0.532 RESID 8 (L): -6.103 ----- 2.659 -1.257 1.135 0.325 RESID 9 (E): 0.859 ----- 0.952 0.584 0.410 -0.104 RESID 10 (R): 5.164 ----- 0.877 2.643 -1.827 0.558 RESID 11 (A): -1.277 ----- 0.797 -0.649 3.233 0.877 RESID 12 (A): -3.230 ----- 1.087 0.290 2.542 0.026 RESID 13 (D): 0.166 ----- 0.933 0.657 -2.255 0.162 RESID 14 (V): 1.144 ----- -0.195 0.228 -1.138 0.217 RESID 15 (K): -2.973 ----- -1.058 -0.491 -2.230 -0.875 RESID 16 (W): -1.062 ----- 1.076 -0.173 -1.272 0.157 RESID 17 (E): 5.935 ----- 1.468 0.024 -1.870 1.251 RESID 18 (D): 1.600 ----- 0.363 1.200 0.322 0.461 RESID 19 (Q): -0.973 ----- 0.616 0.636 0.827 0.610 RESID 20 (A): 0.445 ----- 0.809 0.504 0.200 -0.049 RESID 21 (E): -4.096 ----- -0.456 1.570 -3.039 -0.256 RESID 22 (I): -3.229 ----- 1.672 -2.663 1.204 -0.541 RESID 23 (S): -0.669 ----- 4.381 -1.550 -1.067 0.019 RESID 24 (G): -3.542 ----- 1.172 -1.262 ----- 0.501 RESID 25 (S): -4.562 ----- -0.126 0.159 -0.087 -0.216 RESID 26 (S): -7.507 ----- -0.375 -1.971 -1.382 -0.041 RESID 27 (P): ----- ----- -0.964 0.569 -0.147 ----- RESID 28 (I): -1.740 ----- 0.563 0.561 2.416 -0.082 RESID 29 (L): -3.684 ----- 0.608 0.052 0.539 0.681 RESID 30 (S): -1.375 ----- ----- 0.534 0.301 0.406 RESID 31 (I): -4.176 ----- 0.192 -1.247 1.525 0.043 RESID 32 (T): -2.000 ----- -0.344 -0.579 1.846 0.345 RESID 33 (I): -4.578 ----- 1.196 0.248 1.150 0.099 RESID 34 (S): -0.171 ----- 1.855 0.651 -0.250 0.546 RESID 35 (E): -3.465 ----- 0.563 0.196 -0.585 -0.215 RESID 36 (D): -6.151 ----- 0.581 -1.444 -1.603 -0.352 RESID 37 (G): -6.520 ----- 0.738 1.245 ----- -0.515 RESID 38 (S): -0.828 ----- 0.918 1.243 -0.959 0.164 RESID 39 (M): 8.221 ----- 1.273 0.974 -2.367 0.868 RESID 40 (S): 0.546 ----- 1.670 -0.142 -0.231 -0.409 RESID 41 (I): 3.009 ----- 2.122 3.510 -3.176 0.927 RESID 42 (K): 2.498 ----- 0.969 0.425 0.350 0.225 RESID 46 (E): ----- ----- ----- ----- ----- -0.071 RESID 47 (E): 0.523 ----- 1.660 1.196 -1.694 0.315 RESID 48 (Q): 4.874 ----- 0.338 -1.778 1.558 -0.080 RESID 49 (T): 7.351 ----- 2.435 -1.327 2.532 -0.195 RESID 50 (L): 6.132 ----- 2.057 0.934 -3.205 0.730 RESID 51 (G): -3.010 ----- 1.678 -0.828 ----- -0.258 RESID 54 (G): ----- ----- 2.140 -0.204 ----- ----- RESID 55 (S): -0.975 ----- 1.632 -0.329 1.743 0.269 RESID 56 (G): -2.790 ----- 2.719 0.387 ----- 1.070 RESID 59 (G): ----- ----- 0.833 0.644 ----- ----- RESID 60 (E): 2.004 ----- -0.133 1.052 1.369 -0.457 RESID 61 (F): 3.269 ----- 0.541 1.095 1.681 0.270 RESID 62 (A): 1.884 ----- -0.188 -0.348 1.004 0.341 RESID 63 (G): 0.556 ----- -0.196 0.061 ----- 0.062 RESID 64 (V): -7.218 ----- 0.232 -1.770 -0.039 -0.541 RESID 65 (L): 10.186 ----- 2.295 1.314 -3.897 0.092 RESID 66 (W): 2.252 ----- 1.120 0.337 -0.752 -0.446 RESID 67 (D): -1.010 ----- 2.424 -0.640 -0.870 -0.022 RESID 68 (V): -0.322 ----- 1.712 1.614 -3.290 0.027 RESID 69 (P): ----- ----- 2.041 -0.070 1.694 ----- RESID 70 (S): 0.737 ----- 0.346 2.010 -0.776 0.325 RESID 73 (P): ----- ----- 1.725 -0.143 -0.155 ----- RESID 74 (V): 0.339 ----- 1.536 0.799 -1.036 0.840 RESID 75 (G): -2.376 ----- -0.752 -0.172 ----- -0.213 RESID 76 (K): 2.887 ----- 0.868 -0.791 1.384 -0.270 RESID 77 (A): 7.883 ----- -0.533 -0.076 0.975 0.501 RESID 81 (D): -6.471 ----- 3.270 1.266 -2.737 -0.371 RESID 82 (G): -4.436 ----- -0.234 -0.247 ----- 0.014 RESID 83 (A): -0.670 ----- 1.689 0.379 -1.866 1.505 RESID 84 (Y): 0.908 ----- -0.306 0.373 -0.213 0.538 RESID 85 (R): -6.138 ----- 0.121 -0.488 1.682 0.351 RESID 86 (I): 2.873 ----- 2.198 1.811 -2.764 0.099 RESID 87 (K): 0.553 ----- 0.338 0.314 -0.915 0.924 RESID 88 (Q): -3.485 ----- 2.114 0.979 -0.905 0.716 RESID 89 (K): 7.049 ----- 0.917 2.845 0.116 1.001 RESID 90 (G): 4.159 ----- 2.198 -0.716 ----- -0.394 RESID 91 (I): 2.492 ----- 0.411 -5.963 0.737 -0.047 RESID 92 (L): -3.286 ----- -0.004 -1.332 -2.124 0.193 RESID 93 (G): 2.793 ----- 2.204 -0.821 ----- -0.134 RESID 94 (Y): 0.627 ----- 2.153 1.755 2.270 0.366 RESID 95 (S): -2.142 ----- 1.658 0.861 -0.002 0.077 RESID 96 (Q): -1.186 ----- ----- 0.733 -0.554 0.505 RESID 97 (I): 2.052 ----- -0.023 0.103 -1.498 0.187 RESID 98 (G): 0.524 ----- -0.657 3.338 ----- -0.095 RESID 99 (A): 1.579 ----- -0.619 0.935 2.025 1.019 RESID 100 (G): -6.630 ----- 1.304 2.897 ----- 0.218 RESID 101 (V): -9.634 ----- 1.182 -1.821 4.374 0.467 RESID 102 (Y): 4.338 ----- 1.938 1.588 -1.530 1.006 RESID 103 (K): 2.693 ----- -0.078 0.535 0.574 0.598 RESID 104 (E): 4.152 ----- 0.591 -2.268 -0.841 0.204 RESID 105 (G): -2.513 ----- 1.786 0.662 ----- 0.430 RESID 106 (T): 4.485 ----- 0.811 1.284 -0.192 -0.083 RESID 107 (F): 2.274 ----- -0.243 0.959 -2.111 0.083 RESID 108 (H): -3.080 ----- 0.757 1.086 -1.810 -0.776 RESID 109 (T): -3.600 ----- 1.068 1.339 -2.600 0.489 RESID 110 (M): -2.033 ----- 2.259 1.674 0.199 0.186 RESID 111 (W): 2.968 ----- 0.428 0.717 -4.253 -0.735 RESID 112 (H): -7.575 ----- -0.444 0.091 -0.004 0.583 RESID 113 (V): 5.062 ----- 0.550 2.232 -0.229 -0.394 RESID 114 (T): -13.108 ----- ----- -0.020 0.849 -1.233 RESID 115 (R): 1.580 ----- 0.287 1.258 0.855 0.383 RESID 116 (G): -6.024 ----- 0.211 0.467 ----- -0.833 RESID 117 (A): -1.369 ----- 2.657 1.668 -1.567 -0.241 RESID 118 (V): 0.438 ----- 0.151 -2.859 -1.707 0.214 RESID 119 (L): -4.312 ----- 0.456 -0.145 0.573 -0.402 RESID 120 (M): 3.091 -0.631 ----- ----- -21.616 -0.429 RESID 121 (H): -0.301 ----- 0.450 1.031 1.166 0.007 RESID 122 (K): 0.853 ----- 1.031 -0.568 -0.540 0.995 RESID 123 (G): -1.841 ----- 0.524 0.535 ----- 0.679 RESID 124 (K): -2.527 ----- 0.513 -0.526 0.103 -0.007 RESID 125 (R): -4.649 ----- 1.520 1.109 -0.224 -0.218 RESID 126 (I): 3.326 ----- 1.479 1.418 -2.096 0.732 RESID 127 (E): -0.165 ----- 0.518 2.006 0.010 -0.095 RESID 129 (S): ----- ----- -0.276 -0.487 1.099 ----- RESID 130 (W): 2.410 ----- -0.010 0.082 -1.731 -0.136 RESID 131 (A): -1.451 ----- -0.012 0.307 1.257 -0.544 RESID 132 (D): -9.698 ----- 0.409 -0.807 1.512 -1.505 RESID 133 (V): 1.009 ----- 0.241 -0.237 -0.962 -0.216 RESID 134 (K): 0.314 ----- 1.136 0.683 0.007 -0.581 RESID 135 (K): -0.826 ----- 0.477 0.619 1.253 -0.736 RESID 136 (D): -1.113 ----- 1.613 -0.650 -1.882 0.280 RESID 137 (L): 5.767 ----- 0.961 0.097 1.731 -0.481 RESID 138 (I): -1.435 ----- -2.445 0.732 -0.059 0.631 RESID 139 (S): 2.020 ----- 2.073 0.605 2.037 1.424 RESID 140 (Y): -5.176 ----- 1.164 -0.467 -0.941 0.424 RESID 141 (G): -2.339 ----- 0.041 1.027 ----- -0.329 RESID 142 (G): 0.354 ----- -0.040 -0.361 ----- -0.141 RESID 143 (G): -1.708 ----- -1.224 0.269 ----- 0.099 RESID 144 (W): -3.618 ----- 3.299 3.296 -0.162 -0.497 RESID 145 (K): 0.891 ----- 1.900 -0.931 0.261 3.527 RESID 146 (L): 0.221 ----- 1.635 -0.681 -2.798 -2.809 RESID 147 (E): -0.623 ----- 1.060 -0.220 0.234 0.208 RESID 148 (G): -0.221 ----- 0.946 1.826 ----- -0.277 RESID 149 (E): 8.355 ----- 0.169 0.024 -1.095 0.616 RESID 150 (W): 5.853 ----- -0.153 0.675 -2.235 0.901 RESID 151 (K): 0.675 ----- -1.600 -0.897 0.484 -0.787 RESID 152 (E): -2.681 ----- -0.088 1.018 -0.599 -0.541 RESID 153 (G): 1.841 ----- 0.720 -0.181 ----- -0.774 RESID 154 (E): -3.828 ----- 2.123 0.074 -0.573 0.008 RESID 155 (E): ----- ----- 0.393 1.105 1.120 ----- RESID 156 (V): -6.138 ----- 0.916 -0.341 0.515 0.173 RESID 157 (Q): -0.202 ----- 2.443 -0.221 -3.633 0.738 RESID 158 (V): 0.574 ----- 1.677 1.810 -4.452 0.145 RESID 159 (L): 2.738 ----- -2.417 -1.559 -1.134 -0.309 RESID 160 (A): -4.738 ----- 2.857 1.364 -2.395 -0.627 RESID 161 (L): 4.564 ----- -1.220 -1.150 -4.302 -0.442 RESID 162 (E): 2.103 ----- 2.008 -2.440 1.006 -0.548 RESID 163 (P): ----- ----- 1.575 -1.088 -0.319 ----- RESID 164 (G): 2.347 ----- 0.976 0.641 ----- 0.329 RESID 165 (K): -0.775 ----- 3.088 -0.578 -0.327 0.392 RESID 166 (N): 1.549 ----- 1.325 1.964 -2.745 0.614 RESID 167 (P): ----- ----- -0.453 0.464 0.481 ----- RESID 168 (R): 1.822 ----- -0.898 1.215 0.595 -0.695 RESID 169 (A): 3.059 ----- 0.725 -0.776 0.919 -0.028 RESID 170 (V): -3.487 ----- -1.195 0.236 1.236 -0.204 RESID 171 (Q): 2.849 ----- -0.977 -2.121 0.585 0.748 RESID 172 (T): -1.284 ----- -1.398 -0.273 -0.566 0.194 RESID 173 (K): -0.780 ----- -0.799 -0.518 -0.886 -0.367 RESID 174 (P): ----- ----- 2.150 ----- ----- ----- RESID 175 (G): -2.933 ----- 0.318 -0.162 ----- 0.034 RESID 176 (L): 2.338 ----- 1.687 0.074 1.375 0.380 RESID 177 (F): 2.051 ----- 2.681 -1.977 -2.432 0.722 RESID 178 (K): -1.521 ----- 0.644 -0.698 -2.152 0.506 RESID 179 (T): -0.743 ----- 2.361 -0.677 0.901 -0.362 RESID 180 (N): ----- ----- -0.212 -0.376 -1.311 ----- RESID 181 (A): 1.579 ----- -1.139 -3.141 0.769 -0.058 RESID 182 (G): 4.091 ----- 1.847 -0.882 ----- -0.529 RESID 183 (T): 2.680 ----- 2.294 0.027 0.673 0.927 RESID 184 (I): -1.545 ----- 1.418 1.080 2.045 0.905 RESID 185 (G): 0.767 ----- -0.294 2.801 ----- 0.744 RESID 186 (A): -2.898 ----- 1.141 -1.058 -3.009 -1.578 RESID 187 (V): -4.584 ----- 1.210 -3.609 0.657 1.226 RESID 188 (S): 1.141 ----- 1.608 -2.382 -0.876 0.974 RESID 189 (L): -8.335 ----- 1.151 -0.140 1.776 -1.473 RESID 190 (D): -1.149 ----- -0.343 -1.503 0.870 0.353 RESID 191 (F): 0.502 ----- 0.541 -0.848 -0.066 -0.435 RESID 192 (S): -2.370 ----- ----- 0.037 1.016 0.658 RESID 194 (G): ----- ----- 2.803 0.391 ----- ----- RESID 195 (T): -0.809 ----- 0.974 2.525 0.229 3.921 RESID 196 (S): 7.093 ----- -2.171 -0.296 5.782 4.166 RESID 197 (G): -1.836 ----- -1.651 -0.227 ----- 2.011 RESID 198 (S): -4.135 ----- ----- 1.429 -1.276 0.272 RESID 199 (P): ----- ----- -2.138 0.121 0.223 ----- RESID 200 (I): -6.684 ----- 1.227 -1.367 0.005 0.166 RESID 201 (I): -1.485 ----- 1.651 0.886 0.232 1.335 RESID 202 (D): 0.783 ----- 2.291 0.101 -1.111 0.470 RESID 203 (K): -4.267 ----- 1.359 -0.056 -0.926 -0.473 RESID 204 (K): 2.982 ----- 0.727 -1.002 -1.712 -0.050 RESID 205 (G): 3.896 ----- 0.386 1.202 ----- 1.264 RESID 206 (K): -2.047 ----- 0.258 -1.999 -1.999 0.549 RESID 207 (V): -2.374 ----- 0.671 -0.450 -1.140 0.424 RESID 208 (V): -7.086 ----- -0.865 -4.218 -1.966 0.524 RESID 209 (G): 0.501 ----- -1.620 -0.196 ----- -0.348 RESID 210 (L): -2.035 ----- 1.869 0.003 -2.921 0.658 RESID 211 (Y): -1.941 ----- 0.870 1.187 2.392 0.173 RESID 212 (G): -3.457 ----- 0.526 1.036 ----- -0.038 RESID 213 (N): 4.127 ----- 0.504 0.170 -0.009 1.540 RESID 214 (G): 4.164 ----- -0.824 0.902 ----- -0.114 RESID 215 (V): -5.937 ----- -1.458 -1.626 0.755 0.052 RESID 216 (V): 0.269 ----- 3.058 -1.127 0.382 -0.630 RESID 217 (T): 3.662 ----- 4.053 2.747 -0.017 0.967 RESID 219 (S): -8.655 ----- 0.989 -0.403 0.571 -1.100 RESID 220 (G): 4.658 ----- 0.578 -0.489 ----- -0.066 RESID 221 (A): 1.108 ----- -0.189 -0.309 -1.182 -0.160 RESID 222 (Y): -4.939 ----- 1.475 -0.984 1.206 0.043 RESID 223 (V): -3.513 ----- 1.020 -0.634 -0.887 -0.410 RESID 224 (S): -5.000 ----- 2.859 -0.473 -0.074 0.085 RESID 225 (A): 3.411 ----- 3.335 1.441 0.109 0.956 RESID 226 (I): 6.534 ----- -0.293 0.637 -0.486 0.565 RESID 227 (A): -0.157 ----- -1.483 0.742 0.455 -0.810 RESID 228 (Q): 0.980 ----- -1.007 -0.192 3.528 0.034 RESID 229 (T): 3.695 ----- -1.821 -2.240 1.078 -0.497 RESID 230 (E): -2.040 ----- 0.529 1.187 0.179 0.024 RESID 231 (K): 5.087 ----- 2.289 0.075 -0.409 1.223 RESID 232 (S): 1.914 ----- -0.227 -0.323 0.493 0.431 RESID 233 (I): -5.584 ----- 0.487 0.265 1.050 -0.302 RESID 234 (E): -4.168 ----- 0.101 -1.910 0.992 -0.075 RESID 235 (D): 2.460 ----- -0.554 -1.266 0.554 -0.027 RESID 236 (N): 0.763 ----- 0.472 -0.738 -0.228 0.727 RESID 237 (P): ----- ----- 0.444 1.055 -0.896 ----- RESID 238 (E): -2.738 ----- -0.479 -1.472 -0.397 -0.420 RESID 239 (I): 5.117 ----- 1.280 -0.572 -0.311 0.273 DATA CS_STAT_INFO N RMS: 3.861 ppm Count: 207 Average Difference: 0.330 +/- 3.857 ppm DATA CS_STAT_INFO HA RMS: 0.631 ppm Count: 1 Average Difference: 0.631 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.448 ppm Count: 216 Average Difference: -0.787 +/- 1.218 ppm DATA CS_STAT_INFO CA RMS: 1.306 ppm Count: 220 Average Difference: -0.059 +/- 1.308 ppm DATA CS_STAT_INFO CB RMS: 2.265 ppm Count: 189 Average Difference: 0.324 +/- 2.248 ppm DATA CS_STAT_INFO HN RMS: 0.777 ppm Count: 208 Average Difference: -0.175 +/- 0.759 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): C 174.818 174.818 174.362 0.456 RESID 2 (S): CA 58.418 58.418 58.621 -0.203 RESID 2 (S): CB 64.052 64.052 63.412 0.640 RESID 3 (A): N 125.940 125.940 121.059 4.881 RESID 3 (A): C 177.844 177.844 175.772 2.072 RESID 3 (A): CA 52.489 52.489 53.494 -1.005 RESID 3 (A): CB 19.149 19.149 18.291 0.858 RESID 3 (A): H 8.433 8.433 8.584 -0.151 RESID 4 (A): N 123.556 123.556 115.648 7.908 RESID 4 (A): C 177.920 177.920 175.284 2.636 RESID 4 (A): CA 52.100 52.100 51.817 0.283 RESID 4 (A): CB 19.383 19.383 20.544 -1.161 RESID 4 (A): H 8.263 8.263 8.196 0.067 RESID 5 (D): N 120.523 120.523 118.115 2.408 RESID 5 (D): C 176.127 176.127 175.153 0.974 RESID 5 (D): CA 54.679 54.679 54.197 0.482 RESID 5 (D): CB 41.618 41.618 42.005 -0.387 RESID 5 (D): H 8.261 8.261 8.009 0.252 RESID 6 (L): N 121.097 121.097 122.856 -1.759 RESID 6 (L): C 176.291 176.291 174.708 1.583 RESID 6 (L): CA 54.140 54.140 55.056 -0.916 RESID 6 (L): CB 43.298 43.298 40.942 2.356 RESID 6 (L): H 8.283 8.283 7.945 0.338 RESID 7 (E): N 121.518 121.518 123.090 -1.572 RESID 7 (E): C 176.537 176.537 175.564 0.973 RESID 7 (E): CA 54.411 54.411 54.740 -0.329 RESID 7 (E): CB 33.355 33.355 32.222 1.133 RESID 7 (E): H 9.137 9.137 8.662 0.475 RESID 8 (L): N 117.214 117.214 124.720 -7.506 RESID 8 (L): C 178.166 178.166 175.915 2.251 RESID 8 (L): CA 53.556 53.556 54.262 -0.706 RESID 8 (L): CB 44.193 44.193 43.478 0.715 RESID 8 (L): H 8.295 8.295 8.355 -0.060 RESID 9 (E): N 120.924 120.924 121.338 -0.414 RESID 9 (E): C 175.277 175.277 174.392 0.885 RESID 9 (E): CA 55.153 55.153 53.626 1.527 RESID 9 (E): CB 34.328 34.328 33.985 0.343 RESID 9 (E): H 8.667 8.667 8.851 -0.184 RESID 10 (R): N 132.313 132.313 120.527 11.786 RESID 10 (R): C 175.970 175.970 174.721 1.249 RESID 10 (R): CA 59.205 59.205 55.492 3.713 RESID 10 (R): CB 28.592 28.592 30.599 -2.007 RESID 10 (R): H 9.451 9.451 8.441 1.010 RESID 11 (A): N 126.988 126.988 123.331 3.657 RESID 11 (A): C 177.051 177.051 176.292 0.759 RESID 11 (A): CA 52.299 52.299 52.187 0.112 RESID 11 (A): CB 23.608 23.608 22.052 1.556 RESID 11 (A): H 9.053 9.053 8.530 0.523 RESID 12 (A): N 116.145 116.145 119.855 -3.710 RESID 12 (A): C 175.963 175.963 175.058 0.905 RESID 12 (A): CA 51.944 51.944 51.880 0.064 RESID 12 (A): CB 22.415 22.415 19.597 2.818 RESID 12 (A): H 7.662 7.662 7.989 -0.327 RESID 13 (D): N 119.698 119.698 119.877 -0.179 RESID 13 (D): C 176.304 176.304 175.279 1.025 RESID 13 (D): CA 54.141 54.141 53.645 0.496 RESID 13 (D): CB 41.541 41.541 43.098 -1.557 RESID 13 (D): H 8.554 8.554 8.480 0.074 RESID 14 (V): N 121.604 121.604 121.527 0.077 RESID 14 (V): C 174.782 174.782 174.609 0.173 RESID 14 (V): CA 63.357 63.357 62.757 0.600 RESID 14 (V): CB 29.899 29.899 29.371 0.528 RESID 14 (V): H 8.957 8.957 8.631 0.326 RESID 15 (K): N 124.201 124.201 123.648 0.553 RESID 15 (K): C 173.508 173.508 175.022 -1.514 RESID 15 (K): CA 54.779 54.779 56.091 -1.312 RESID 15 (K): CB 34.011 34.011 36.030 -2.019 RESID 15 (K): H 6.963 6.963 7.793 -0.830 RESID 16 (W): N 123.000 123.000 129.673 -6.673 RESID 16 (W): C 176.334 176.334 175.207 1.127 RESID 16 (W): CA 57.322 57.322 58.425 -1.103 RESID 16 (W): CB 29.141 29.141 28.880 0.261 RESID 16 (W): H 8.820 8.820 9.247 -0.427 RESID 17 (E): N 132.074 132.074 124.243 7.831 RESID 17 (E): C 176.750 176.750 174.593 2.157 RESID 17 (E): CA 54.573 54.573 55.698 -1.125 RESID 17 (E): CB 30.077 30.077 30.205 -0.128 RESID 17 (E): H 9.214 9.214 7.730 1.484 RESID 18 (D): N 126.592 126.592 120.848 5.744 RESID 18 (D): C 177.312 177.312 175.819 1.493 RESID 18 (D): CA 56.970 56.970 56.100 0.870 RESID 18 (D): CB 41.184 41.184 41.079 0.105 RESID 18 (D): H 8.734 8.734 7.894 0.840 RESID 19 (Q): N 117.887 117.887 117.287 0.600 RESID 19 (Q): C 175.210 175.210 174.530 0.680 RESID 19 (Q): CA 55.079 55.079 56.562 -1.483 RESID 19 (Q): CB 27.577 27.577 31.116 -3.539 RESID 19 (Q): H 8.751 8.751 7.948 0.803 RESID 20 (A): N 123.133 123.133 121.255 1.878 RESID 20 (A): C 177.872 177.872 174.975 2.897 RESID 20 (A): CA 51.939 51.939 51.235 0.704 RESID 20 (A): CB 20.176 20.176 21.449 -1.273 RESID 20 (A): H 7.358 7.358 7.589 -0.231 RESID 21 (E): N 121.158 121.158 117.489 3.669 RESID 21 (E): C 174.814 174.814 174.913 -0.099 RESID 21 (E): CA 56.439 56.439 56.413 0.026 RESID 21 (E): CB 30.540 30.540 30.267 0.273 RESID 21 (E): H 8.068 8.068 8.470 -0.402 RESID 22 (I): N 123.532 123.532 124.346 -0.814 RESID 22 (I): C 177.749 177.749 176.346 1.403 RESID 22 (I): CA 59.762 59.762 61.203 -1.441 RESID 22 (I): CB 38.823 38.823 37.796 1.027 RESID 22 (I): H 8.253 8.253 8.555 -0.302 RESID 23 (S): N 120.415 120.415 121.922 -1.507 RESID 23 (S): C 178.931 178.931 176.020 2.911 RESID 23 (S): CA 57.297 57.297 60.945 -3.648 RESID 23 (S): CB 65.028 65.028 63.283 1.745 RESID 23 (S): H 8.826 8.826 8.653 0.173 RESID 24 (G): N 109.637 109.637 108.843 0.794 RESID 24 (G): C 173.968 173.968 174.436 -0.468 RESID 24 (G): CA 44.986 44.986 46.352 -1.366 RESID 24 (G): H 8.344 8.344 8.089 0.255 RESID 25 (S): N 114.322 114.322 117.835 -3.513 RESID 25 (S): C 173.083 173.083 173.983 -0.900 RESID 25 (S): CA 57.817 57.817 58.321 -0.504 RESID 25 (S): CB 64.378 64.378 62.544 1.834 RESID 25 (S): H 7.512 7.512 8.373 -0.861 RESID 26 (S): N 112.681 112.681 120.964 -8.283 RESID 26 (S): C 172.520 172.520 173.600 -1.080 RESID 26 (S): CA 54.532 54.532 58.079 -3.547 RESID 26 (S): CB 63.513 63.513 62.830 0.683 RESID 26 (S): H 8.390 8.390 8.103 0.287 RESID 27 (P): C 175.326 175.326 176.355 -1.029 RESID 27 (P): CA 62.891 62.891 62.619 0.272 RESID 27 (P): CB 32.122 32.122 32.068 0.054 RESID 28 (I): N 117.805 117.805 119.954 -2.149 RESID 28 (I): C 176.830 176.830 176.687 0.143 RESID 28 (I): CA 60.928 60.928 60.592 0.337 RESID 28 (I): CB 38.464 38.464 36.297 2.167 RESID 28 (I): H 8.068 8.068 8.161 -0.093 RESID 29 (L): N 126.813 126.813 130.227 -3.414 RESID 29 (L): C 176.201 176.201 176.028 0.173 RESID 29 (L): CA 53.655 53.655 54.119 -0.464 RESID 29 (L): CB 46.154 46.154 44.622 1.532 RESID 29 (L): H 8.740 8.740 8.228 0.512 RESID 30 (S): N 118.818 118.818 115.627 3.191 RESID 30 (S): CA 58.364 58.364 57.423 0.941 RESID 30 (S): CB 63.522 63.522 64.645 -1.123 RESID 30 (S): H 8.920 8.920 8.384 0.536 RESID 31 (I): N 119.416 119.416 121.009 -1.593 RESID 31 (I): C 176.112 176.112 175.895 0.217 RESID 31 (I): CA 58.478 58.478 59.215 -0.737 RESID 31 (I): CB 42.961 42.961 41.197 1.764 RESID 31 (I): H 8.291 8.291 8.345 -0.054 RESID 32 (T): N 115.858 115.858 120.373 -4.515 RESID 32 (T): C 173.764 173.764 173.741 0.023 RESID 32 (T): CA 60.786 60.786 61.974 -1.188 RESID 32 (T): CB 70.836 70.836 68.543 2.293 RESID 32 (T): H 8.908 8.908 8.359 0.549 RESID 33 (I): N 124.516 124.516 129.482 -4.966 RESID 33 (I): C 177.171 177.171 176.575 0.596 RESID 33 (I): CA 61.153 61.153 59.687 1.466 RESID 33 (I): CB 39.260 39.260 35.788 3.472 RESID 33 (I): H 8.623 8.623 8.606 0.017 RESID 34 (S): N 123.627 123.627 123.178 0.449 RESID 34 (S): C 176.264 176.264 174.810 1.454 RESID 34 (S): CA 58.294 58.294 58.000 0.294 RESID 34 (S): CB 64.470 64.470 64.179 0.291 RESID 34 (S): H 8.832 8.832 8.386 0.446 RESID 35 (E): N 119.589 119.589 122.875 -3.286 RESID 35 (E): C 176.550 176.550 175.644 0.906 RESID 35 (E): CA 59.132 59.132 57.781 1.351 RESID 35 (E): CB 28.634 28.634 28.699 -0.065 RESID 35 (E): H 8.838 8.838 9.177 -0.339 RESID 36 (D): N 114.406 114.406 115.626 -1.220 RESID 36 (D): C 177.064 177.064 175.811 1.253 RESID 36 (D): CA 52.677 52.677 55.538 -2.861 RESID 36 (D): CB 39.890 39.890 39.876 0.014 RESID 36 (D): H 7.709 7.709 8.195 -0.486 RESID 37 (G): N 107.447 107.447 106.978 0.469 RESID 37 (G): C 175.396 175.396 174.345 1.051 RESID 37 (G): CA 46.784 46.784 45.728 1.056 RESID 37 (G): H 8.064 8.064 7.810 0.254 RESID 38 (S): N 116.895 116.895 117.490 -0.595 RESID 38 (S): C 174.769 174.769 173.458 1.311 RESID 38 (S): CA 58.731 58.731 57.110 1.621 RESID 38 (S): CB 63.539 63.539 64.445 -0.906 RESID 38 (S): H 8.033 8.033 8.123 -0.090 RESID 39 (M): N 125.939 125.939 118.149 7.790 RESID 39 (M): C 176.098 176.098 174.465 1.633 RESID 39 (M): CA 55.144 55.144 53.797 1.347 RESID 39 (M): CB 34.528 34.528 37.214 -2.686 RESID 39 (M): H 9.170 9.170 8.360 0.810 RESID 40 (S): N 114.565 114.565 114.560 0.005 RESID 40 (S): C 173.430 173.430 172.581 0.849 RESID 40 (S): CA 57.071 57.071 56.804 0.267 RESID 40 (S): CB 65.778 65.778 65.849 -0.071 RESID 40 (S): H 8.443 8.443 8.902 -0.459 RESID 41 (I): N 124.144 124.144 121.387 2.757 RESID 41 (I): C 177.097 177.097 176.200 0.897 RESID 41 (I): CA 62.405 62.405 60.262 2.143 RESID 41 (I): CB 37.829 37.829 39.798 -1.969 RESID 41 (I): H 8.910 8.910 8.569 0.341 RESID 42 (K): N 129.562 129.562 129.398 0.164 RESID 42 (K): C 176.844 176.844 175.533 1.311 RESID 42 (K): CA 57.101 57.101 56.921 0.180 RESID 42 (K): CB 32.713 32.713 31.382 1.331 RESID 42 (K): H 8.661 8.661 8.669 -0.008 RESID 46 (E): H 8.296 8.296 8.561 -0.265 RESID 47 (E): N 122.151 122.151 120.190 1.961 RESID 47 (E): C 177.260 177.260 175.688 1.572 RESID 47 (E): CA 56.772 56.772 55.318 1.454 RESID 47 (E): CB 29.912 29.912 30.933 -1.022 RESID 47 (E): H 8.471 8.471 8.424 0.047 RESID 48 (Q): N 121.644 121.644 118.332 3.312 RESID 48 (Q): C 176.917 176.917 174.550 2.367 RESID 48 (Q): CA 55.839 55.839 56.598 -0.759 RESID 48 (Q): CB 29.274 29.274 28.516 0.758 RESID 48 (Q): H 8.486 8.486 8.398 0.088 RESID 49 (T): N 115.991 115.991 113.781 2.210 RESID 49 (T): C 175.373 175.373 173.534 1.839 RESID 49 (T): CA 61.987 61.987 61.585 0.402 RESID 49 (T): CB 69.915 69.915 70.257 -0.342 RESID 49 (T): H 8.271 8.271 8.329 -0.058 RESID 50 (L): N 124.864 124.864 120.774 4.090 RESID 50 (L): C 178.744 178.744 176.686 2.058 RESID 50 (L): CA 55.600 55.600 55.454 0.146 RESID 50 (L): CB 41.789 41.789 42.767 -0.978 RESID 50 (L): H 8.387 8.387 7.854 0.532 RESID 51 (G): N 109.791 109.791 110.858 -1.067 RESID 51 (G): C 175.578 175.578 175.352 0.226 RESID 51 (G): CA 45.461 45.461 46.319 -0.858 RESID 51 (G): H 8.442 8.442 8.734 -0.292 RESID 54 (G): C 175.240 175.240 174.298 0.942 RESID 54 (G): CA 44.919 44.919 44.545 0.373 RESID 55 (S): N 115.566 115.566 116.231 -0.665 RESID 55 (S): C 176.034 176.034 175.443 0.591 RESID 55 (S): CA 58.579 58.579 58.330 0.249 RESID 55 (S): CB 63.944 63.944 64.000 -0.056 RESID 55 (S): H 8.364 8.364 7.612 0.752 RESID 56 (G): N 110.809 110.809 110.442 0.367 RESID 56 (G): C 175.569 175.569 175.708 -0.139 RESID 56 (G): CA 45.599 45.599 44.859 0.740 RESID 56 (G): H 8.533 8.533 7.729 0.804 RESID 59 (G): C 174.320 174.320 174.785 -0.465 RESID 59 (G): CA 45.298 45.298 45.694 -0.396 RESID 60 (E): N 121.154 121.154 124.783 -3.629 RESID 60 (E): C 177.130 177.130 175.899 1.231 RESID 60 (E): CA 56.817 56.817 54.301 2.516 RESID 60 (E): CB 29.884 29.884 28.116 1.768 RESID 60 (E): H 8.309 8.309 8.627 -0.318 RESID 61 (F): N 120.679 120.679 117.043 3.636 RESID 61 (F): C 176.283 176.283 175.771 0.512 RESID 61 (F): CA 57.649 57.649 58.603 -0.954 RESID 61 (F): CB 39.121 39.121 36.593 2.528 RESID 61 (F): H 8.336 8.336 7.684 0.652 RESID 62 (A): N 126.042 126.042 120.457 5.585 RESID 62 (A): C 178.416 178.416 178.310 0.106 RESID 62 (A): CA 52.718 52.718 53.630 -0.912 RESID 62 (A): CB 19.000 19.000 19.483 -0.483 RESID 62 (A): H 8.117 8.117 7.618 0.499 RESID 63 (G): N 107.177 107.177 106.333 0.844 RESID 63 (G): C 174.354 174.354 174.649 -0.295 RESID 63 (G): CA 45.255 45.255 46.756 -1.501 RESID 63 (G): H 7.633 7.633 8.208 -0.575 RESID 64 (V): N 119.038 119.038 121.173 -2.135 RESID 64 (V): C 176.436 176.436 173.903 2.533 RESID 64 (V): CA 62.228 62.228 61.375 0.853 RESID 64 (V): CB 32.332 32.332 34.235 -1.903 RESID 64 (V): H 7.828 7.828 7.574 0.254 RESID 65 (L): N 125.286 125.286 116.839 8.447 RESID 65 (L): C 177.003 177.003 174.277 2.726 RESID 65 (L): CA 54.757 54.757 54.510 0.247 RESID 65 (L): CB 41.759 41.759 45.663 -3.904 RESID 65 (L): H 8.108 8.108 7.696 0.412 RESID 66 (W): N 121.659 121.659 120.526 1.133 RESID 66 (W): C 176.126 176.126 174.081 2.045 RESID 66 (W): CA 56.961 56.961 54.224 2.737 RESID 66 (W): CB 29.776 29.776 28.379 1.397 RESID 66 (W): H 7.952 7.952 8.507 -0.555 RESID 67 (D): N 121.666 121.666 123.460 -1.794 RESID 67 (D): C 176.127 176.127 174.077 2.050 RESID 67 (D): CA 54.200 54.200 53.076 1.124 RESID 67 (D): CB 41.457 41.457 40.954 0.503 RESID 67 (D): H 8.266 8.266 8.261 0.005 RESID 68 (V): N 121.036 121.036 121.006 0.030 RESID 68 (V): C 175.255 175.255 173.599 1.656 RESID 68 (V): CA 59.916 59.916 58.065 1.851 RESID 68 (V): CB 32.229 32.229 34.628 -2.399 RESID 68 (V): H 7.954 7.954 7.471 0.483 RESID 69 (P): C 177.494 177.494 176.221 1.273 RESID 69 (P): CA 63.246 63.246 63.305 -0.059 RESID 69 (P): CB 31.634 31.634 30.538 1.096 RESID 70 (S): N 117.420 117.420 120.168 -2.748 RESID 70 (S): C 172.881 172.881 174.408 -1.527 RESID 70 (S): CA 56.807 56.807 57.420 -0.613 RESID 70 (S): CB 63.403 63.403 63.026 0.377 RESID 70 (S): H 8.402 8.402 7.604 0.798 RESID 73 (P): C 177.762 177.762 177.347 0.415 RESID 73 (P): CA 63.000 63.000 63.247 -0.247 RESID 73 (P): CB 31.595 31.595 32.170 -0.575 RESID 74 (V): N 119.837 119.837 120.016 -0.179 RESID 74 (V): C 177.459 177.459 176.684 0.775 RESID 74 (V): CA 62.384 62.384 62.646 -0.262 RESID 74 (V): CB 32.410 32.410 31.322 1.088 RESID 74 (V): H 8.187 8.187 8.406 -0.219 RESID 75 (G): N 112.072 112.072 109.805 2.267 RESID 75 (G): C 174.507 174.507 175.171 -0.664 RESID 75 (G): CA 45.145 45.145 44.773 0.372 RESID 75 (G): H 8.430 8.430 8.551 -0.121 RESID 76 (K): N 121.004 121.004 121.342 -0.338 RESID 76 (K): C 177.041 177.041 177.719 -0.678 RESID 76 (K): CA 56.142 56.142 58.301 -2.159 RESID 76 (K): CB 32.895 32.895 32.350 0.545 RESID 76 (K): H 8.207 8.207 8.231 -0.024 RESID 77 (A): N 124.982 124.982 119.315 5.667 RESID 77 (A): C 178.111 178.111 177.639 0.472 RESID 77 (A): CA 52.860 52.860 53.120 -0.260 RESID 77 (A): CB 18.986 18.986 18.524 0.462 RESID 77 (A): H 8.431 8.431 7.863 0.568 RESID 81 (D): N 119.416 119.416 118.673 0.743 RESID 81 (D): C 177.906 177.906 175.071 2.835 RESID 81 (D): CA 55.828 55.828 55.121 0.707 RESID 81 (D): CB 40.359 40.359 40.630 -0.271 RESID 81 (D): H 7.783 7.783 8.323 -0.540 RESID 82 (G): N 107.560 107.560 107.217 0.343 RESID 82 (G): C 172.007 172.007 172.151 -0.144 RESID 82 (G): CA 45.403 45.403 45.267 0.137 RESID 82 (G): H 8.798 8.798 7.940 0.858 RESID 83 (A): N 122.533 122.533 123.482 -0.949 RESID 83 (A): C 177.344 177.344 176.661 0.683 RESID 83 (A): CA 50.920 50.920 51.973 -1.053 RESID 83 (A): CB 19.604 19.604 18.994 0.610 RESID 83 (A): H 9.377 9.377 8.070 1.307 RESID 84 (Y): N 122.717 122.717 124.230 -1.513 RESID 84 (Y): C 175.579 175.579 175.891 -0.312 RESID 84 (Y): CA 57.131 57.131 56.599 0.532 RESID 84 (Y): CB 42.788 42.788 41.214 1.574 RESID 84 (Y): H 9.506 9.506 8.671 0.835 RESID 85 (R): N 116.594 116.594 120.141 -3.547 RESID 85 (R): C 175.587 175.587 173.976 1.611 RESID 85 (R): CA 55.330 55.330 55.528 -0.198 RESID 85 (R): CB 32.676 32.676 34.581 -1.905 RESID 85 (R): H 9.170 9.170 8.863 0.307 RESID 86 (I): N 121.076 121.076 118.972 2.104 RESID 86 (I): C 176.096 176.096 173.334 2.762 RESID 86 (I): CA 61.131 61.131 59.747 1.384 RESID 86 (I): CB 38.654 38.654 42.126 -3.472 RESID 86 (I): H 8.816 8.816 8.899 -0.083 RESID 87 (K): N 126.301 126.301 123.861 2.440 RESID 87 (K): C 174.688 174.688 174.326 0.362 RESID 87 (K): CA 54.547 54.547 54.634 -0.087 RESID 87 (K): CB 35.732 35.732 36.800 -1.069 RESID 87 (K): H 9.562 9.562 8.671 0.891 RESID 88 (Q): N 121.343 121.343 126.462 -5.119 RESID 88 (Q): C 176.135 176.135 174.045 2.090 RESID 88 (Q): CA 54.389 54.389 53.973 0.416 RESID 88 (Q): CB 32.781 32.781 32.407 0.374 RESID 88 (Q): H 9.180 9.180 8.579 0.601 RESID 89 (K): N 131.180 131.180 129.187 1.993 RESID 89 (K): C 176.300 176.300 175.343 0.957 RESID 89 (K): CA 57.509 57.509 55.769 1.740 RESID 89 (K): CB 32.282 32.282 32.307 -0.025 RESID 89 (K): H 9.184 9.184 8.198 0.986 RESID 90 (G): N 115.574 115.574 113.082 2.492 RESID 90 (G): C 175.100 175.100 172.593 2.507 RESID 90 (G): CA 44.353 44.353 44.059 0.293 RESID 90 (G): H 7.976 7.976 8.087 -0.111 RESID 91 (I): N 120.578 120.578 118.090 2.488 RESID 91 (I): C 176.607 176.607 176.084 0.523 RESID 91 (I): CA 58.446 58.446 62.982 -4.536 RESID 91 (I): CB 37.677 37.677 37.320 0.357 RESID 91 (I): H 8.412 8.412 8.349 0.063 RESID 92 (L): N 118.690 118.690 122.815 -4.125 RESID 92 (L): C 177.453 177.453 176.420 1.033 RESID 92 (L): CA 54.556 54.556 55.204 -0.648 RESID 92 (L): CB 41.478 41.478 40.673 0.805 RESID 92 (L): H 8.300 8.300 8.674 -0.374 RESID 93 (G): N 107.203 107.203 104.890 2.313 RESID 93 (G): C 174.004 174.004 173.468 0.536 RESID 93 (G): CA 44.548 44.548 44.550 -0.002 RESID 93 (G): H 7.405 7.405 7.734 -0.330 RESID 94 (Y): N 120.715 120.715 121.505 -0.790 RESID 94 (Y): C 177.338 177.338 175.425 1.913 RESID 94 (Y): CA 58.629 58.629 57.367 1.262 RESID 94 (Y): CB 40.670 40.670 36.547 4.122 RESID 94 (Y): H 8.964 8.964 8.781 0.183 RESID 95 (S): N 115.389 115.389 116.408 -1.019 RESID 95 (S): C 174.208 174.208 173.620 0.588 RESID 95 (S): CA 57.526 57.526 56.444 1.082 RESID 95 (S): CB 65.490 65.490 65.479 0.011 RESID 95 (S): H 8.603 8.603 8.100 0.503 RESID 96 (Q): N 125.159 125.159 124.437 0.722 RESID 96 (Q): CA 56.214 56.214 56.491 -0.277 RESID 96 (Q): CB 28.207 28.207 28.301 -0.094 RESID 96 (Q): H 9.368 9.368 8.994 0.374 RESID 97 (I): N 119.920 119.920 121.314 -1.394 RESID 97 (I): C 175.406 175.406 175.143 0.263 RESID 97 (I): CA 60.743 60.743 60.066 0.677 RESID 97 (I): CB 38.883 38.883 38.723 0.160 RESID 97 (I): H 8.646 8.646 8.359 0.287 RESID 98 (G): N 107.772 107.772 108.014 -0.242 RESID 98 (G): C 171.754 171.754 171.982 -0.228 RESID 98 (G): CA 46.304 46.304 44.661 1.643 RESID 98 (G): H 7.696 7.696 7.877 -0.181 RESID 99 (A): N 123.594 123.594 121.719 1.875 RESID 99 (A): C 176.061 176.061 176.087 -0.026 RESID 99 (A): CA 50.975 50.975 50.631 0.344 RESID 99 (A): CB 23.502 23.502 21.479 2.023 RESID 99 (A): H 9.138 9.138 8.268 0.870 RESID 100 (G): N 104.159 104.159 109.630 -5.471 RESID 100 (G): C 173.928 173.928 173.196 0.732 RESID 100 (G): CA 46.905 46.905 44.012 2.893 RESID 100 (G): H 8.789 8.789 8.291 0.498 RESID 101 (V): N 115.725 115.725 121.693 -5.968 RESID 101 (V): C 175.575 175.575 173.996 1.579 RESID 101 (V): CA 59.960 59.960 62.200 -2.240 RESID 101 (V): CB 36.539 36.539 33.604 2.935 RESID 101 (V): H 8.390 8.390 7.634 0.756 RESID 102 (Y): N 134.432 134.432 130.195 4.237 RESID 102 (Y): C 175.713 175.713 173.393 2.320 RESID 102 (Y): CA 57.449 57.449 56.592 0.857 RESID 102 (Y): CB 41.243 41.243 39.928 1.315 RESID 102 (Y): H 10.090 10.090 8.934 1.156 RESID 103 (K): N 127.768 127.768 126.521 1.247 RESID 103 (K): C 175.474 175.474 175.284 0.190 RESID 103 (K): CA 56.447 56.447 55.156 1.292 RESID 103 (K): CB 36.408 36.408 35.807 0.601 RESID 103 (K): H 8.975 8.975 8.790 0.185 RESID 104 (E): N 126.073 126.073 123.943 2.130 RESID 104 (E): C 177.314 177.314 176.442 0.872 RESID 104 (E): CA 56.763 56.763 57.569 -0.806 RESID 104 (E): CB 27.964 27.964 28.383 -0.419 RESID 104 (E): H 9.303 9.303 9.087 0.216 RESID 105 (G): N 104.651 104.651 104.334 0.317 RESID 105 (G): C 174.420 174.420 173.933 0.487 RESID 105 (G): CA 45.847 45.847 45.577 0.270 RESID 105 (G): H 8.586 8.586 8.676 -0.090 RESID 106 (T): N 117.019 117.019 112.592 4.427 RESID 106 (T): C 172.846 172.846 172.148 0.698 RESID 106 (T): CA 60.955 60.955 59.683 1.272 RESID 106 (T): CB 71.878 71.878 71.297 0.581 RESID 106 (T): H 7.478 7.478 7.402 0.076 RESID 107 (F): N 126.127 126.127 124.858 1.269 RESID 107 (F): C 173.267 173.267 173.967 -0.700 RESID 107 (F): CA 57.375 57.375 56.462 0.913 RESID 107 (F): CB 40.046 40.046 41.450 -1.404 RESID 107 (F): H 9.007 9.007 8.266 0.741 RESID 108 (H): N 126.799 126.799 127.021 -0.222 RESID 108 (H): C 174.178 174.178 173.730 0.448 RESID 108 (H): CA 55.778 55.778 55.196 0.583 RESID 108 (H): CB 30.587 30.587 32.070 -1.483 RESID 108 (H): H 7.972 7.972 7.997 -0.025 RESID 109 (T): N 116.641 116.641 116.140 0.501 RESID 109 (T): C 173.754 173.754 172.744 1.010 RESID 109 (T): CA 60.602 60.602 59.568 1.034 RESID 109 (T): CB 67.918 67.918 70.073 -2.155 RESID 109 (T): H 8.946 8.946 8.711 0.235 RESID 110 (M): N 116.709 116.709 118.134 -1.425 RESID 110 (M): C 177.998 177.998 175.401 2.597 RESID 110 (M): CA 55.200 55.200 54.692 0.508 RESID 110 (M): CB 33.671 33.671 36.405 -2.734 RESID 110 (M): H 8.638 8.638 8.451 0.187 RESID 111 (W): N 125.294 125.294 121.502 3.792 RESID 111 (W): C 178.725 178.725 178.746 -0.021 RESID 111 (W): CA 61.379 61.379 60.002 1.377 RESID 111 (W): CB 27.279 27.279 31.905 -4.626 RESID 111 (W): H 7.426 7.426 8.527 -1.101 RESID 112 (H): N 111.409 111.409 119.753 -8.344 RESID 112 (H): C 175.936 175.936 175.910 0.026 RESID 112 (H): CA 58.899 58.899 58.996 -0.097 RESID 112 (H): CB 28.972 28.972 29.231 -0.259 RESID 112 (H): H 9.145 9.145 8.534 0.611 RESID 113 (V): N 119.200 119.200 112.678 6.522 RESID 113 (V): C 176.295 176.295 175.619 0.676 RESID 113 (V): CA 65.278 65.278 62.837 2.441 RESID 113 (V): CB 30.980 30.980 31.896 -0.916 RESID 113 (V): H 7.044 7.044 7.836 -0.792 RESID 114 (T): N 100.665 100.665 115.796 -15.131 RESID 114 (T): CA 60.972 60.972 60.870 0.102 RESID 114 (T): CB 69.811 69.811 72.385 -2.574 RESID 114 (T): H 6.258 6.258 7.381 -1.123 RESID 115 (R): N 120.963 120.963 125.165 -4.202 RESID 115 (R): C 176.193 176.193 175.948 0.245 RESID 115 (R): CA 56.335 56.335 56.454 -0.119 RESID 115 (R): CB 31.507 31.507 30.041 1.466 RESID 115 (R): H 8.904 8.904 8.470 0.434 RESID 116 (G): N 100.910 100.910 104.514 -3.604 RESID 116 (G): C 173.731 173.731 173.080 0.651 RESID 116 (G): CA 44.962 44.962 44.781 0.181 RESID 116 (G): H 6.809 6.809 7.699 -0.890 RESID 117 (A): N 120.615 120.615 121.527 -0.912 RESID 117 (A): C 178.516 178.516 175.928 2.588 RESID 117 (A): CA 52.264 52.264 50.217 2.047 RESID 117 (A): CB 19.398 19.398 21.677 -2.279 RESID 117 (A): H 7.333 7.333 7.449 -0.116 RESID 118 (V): N 120.310 120.310 120.230 0.080 RESID 118 (V): C 174.718 174.718 174.648 0.070 RESID 118 (V): CA 58.428 58.428 62.209 -3.781 RESID 118 (V): CB 31.917 31.917 32.842 -0.925 RESID 118 (V): H 8.421 8.421 8.252 0.169 RESID 119 (L): N 122.335 122.335 126.579 -4.244 RESID 119 (L): C 176.670 176.670 176.501 0.169 RESID 119 (L): CA 52.937 52.937 53.264 -0.327 RESID 119 (L): CB 44.403 44.403 43.801 0.602 RESID 119 (L): H 7.921 7.921 8.424 -0.503 RESID 120 (M): N 116.682 116.682 113.349 3.333 RESID 120 (M): HA 4.313 4.313 5.095 -0.782 RESID 120 (M): CB 14.262 14.262 35.503 -21.241 RESID 120 (M): H 8.260 8.260 8.897 -0.637 RESID 121 (H): N 119.848 119.848 120.650 -0.802 RESID 121 (H): C 175.263 175.263 175.861 -0.598 RESID 121 (H): CA 56.430 56.430 55.529 0.901 RESID 121 (H): CB 32.123 32.123 30.468 1.655 RESID 121 (H): H 8.821 8.821 8.515 0.306 RESID 122 (K): N 128.348 128.348 128.063 0.285 RESID 122 (K): C 177.400 177.400 175.630 1.770 RESID 122 (K): CA 57.092 57.092 57.467 -0.375 RESID 122 (K): CB 29.525 29.525 30.323 -0.798 RESID 122 (K): H 9.511 9.511 8.128 1.383 RESID 123 (G): N 104.334 104.334 102.727 1.607 RESID 123 (G): C 174.443 174.443 174.525 -0.082 RESID 123 (G): CA 45.310 45.310 44.807 0.503 RESID 123 (G): H 8.780 8.780 8.552 0.228 RESID 124 (K): N 121.861 121.861 123.705 -1.844 RESID 124 (K): C 175.658 175.658 175.892 -0.234 RESID 124 (K): CA 55.025 55.025 55.440 -0.414 RESID 124 (K): CB 33.198 33.198 32.282 0.916 RESID 124 (K): H 7.884 7.884 7.966 -0.082 RESID 125 (R): N 123.381 123.381 126.828 -3.447 RESID 125 (R): C 177.103 177.103 175.764 1.339 RESID 125 (R): CA 56.187 56.187 55.346 0.841 RESID 125 (R): CB 31.811 31.811 31.110 0.702 RESID 125 (R): H 8.408 8.408 8.589 -0.181 RESID 126 (I): N 125.675 125.675 120.956 4.719 RESID 126 (I): C 175.636 175.636 173.575 2.061 RESID 126 (I): CA 61.145 61.145 58.932 2.212 RESID 126 (I): CB 39.048 39.048 41.818 -2.770 RESID 126 (I): H 9.392 9.392 8.305 1.087 RESID 127 (E): N 125.106 125.106 121.153 3.953 RESID 127 (E): C 175.572 175.572 174.605 0.967 RESID 127 (E): CA 54.564 54.564 53.033 1.531 RESID 127 (E): CB 29.392 29.392 31.942 -2.550 RESID 127 (E): H 8.656 8.656 8.731 -0.075 RESID 129 (S): C 174.227 174.227 174.221 0.006 RESID 129 (S): CA 59.132 59.132 59.241 -0.109 RESID 129 (S): CB 65.312 65.312 64.600 0.712 RESID 130 (W): N 123.643 123.643 122.484 1.159 RESID 130 (W): C 173.323 173.323 173.648 -0.325 RESID 130 (W): CA 58.046 58.046 57.680 0.366 RESID 130 (W): CB 30.110 30.110 32.829 -2.719 RESID 130 (W): H 7.872 7.872 8.234 -0.362 RESID 131 (A): N 125.303 125.303 128.376 -3.073 RESID 131 (A): C 175.239 175.239 174.654 0.585 RESID 131 (A): CA 51.751 51.751 52.035 -0.284 RESID 131 (A): CB 22.736 22.736 21.452 1.284 RESID 131 (A): H 7.125 7.125 7.701 -0.576 RESID 132 (D): N 117.019 117.019 123.907 -6.888 RESID 132 (D): C 176.939 176.939 175.719 1.220 RESID 132 (D): CA 53.270 53.270 53.579 -0.309 RESID 132 (D): CB 43.930 43.930 44.018 -0.088 RESID 132 (D): H 7.478 7.478 8.771 -1.293 RESID 133 (V): N 125.305 125.305 126.413 -1.108 RESID 133 (V): C 177.366 177.366 176.587 0.779 RESID 133 (V): CA 65.864 65.864 63.346 2.518 RESID 133 (V): CB 30.649 30.649 31.145 -0.496 RESID 133 (V): H 8.319 8.319 8.279 0.040 RESID 134 (K): N 120.649 120.649 120.661 -0.012 RESID 134 (K): C 178.941 178.941 177.668 1.273 RESID 134 (K): CA 59.541 59.541 58.700 0.841 RESID 134 (K): CB 31.672 31.672 32.616 -0.944 RESID 134 (K): H 7.707 7.707 7.607 0.100 RESID 135 (K): N 115.496 115.496 116.536 -1.040 RESID 135 (K): C 176.980 176.980 175.575 1.405 RESID 135 (K): CA 57.092 57.092 54.919 2.173 RESID 135 (K): CB 33.285 33.285 33.139 0.146 RESID 135 (K): H 7.589 7.589 8.024 -0.435 RESID 136 (D): N 116.809 116.809 117.821 -1.012 RESID 136 (D): C 175.653 175.653 174.940 0.713 RESID 136 (D): CA 54.359 54.359 55.388 -1.029 RESID 136 (D): CB 37.604 37.604 39.885 -2.281 RESID 136 (D): H 7.989 7.989 7.788 0.201 RESID 137 (L): N 117.085 117.085 117.795 -0.710 RESID 137 (L): C 175.118 175.118 175.444 -0.326 RESID 137 (L): CA 54.467 54.467 53.951 0.516 RESID 137 (L): CB 46.512 46.512 45.575 0.937 RESID 137 (L): H 7.761 7.761 8.336 -0.575 RESID 138 (I): N 117.920 117.920 121.956 -4.036 RESID 138 (I): C 172.151 172.151 174.516 -2.365 RESID 138 (I): CA 60.392 60.392 60.257 0.135 RESID 138 (I): CB 41.626 41.626 41.504 0.122 RESID 138 (I): H 8.631 8.631 8.549 0.082 RESID 139 (S): N 120.911 120.911 117.661 3.250 RESID 139 (S): C 174.585 174.585 172.492 2.093 RESID 139 (S): CA 57.041 57.041 57.347 -0.306 RESID 139 (S): CB 67.794 67.794 66.814 0.980 RESID 139 (S): H 10.014 10.014 8.973 1.041 RESID 140 (Y): N 120.343 120.343 122.121 -1.778 RESID 140 (Y): C 176.448 176.448 175.446 1.002 RESID 140 (Y): CA 57.366 57.366 57.737 -0.371 RESID 140 (Y): CB 41.005 41.005 41.855 -0.850 RESID 140 (Y): H 9.434 9.434 8.431 1.003 RESID 141 (G): N 112.307 112.307 112.566 -0.259 RESID 141 (G): C 173.853 173.853 173.959 -0.106 RESID 141 (G): CA 46.067 46.067 44.684 1.383 RESID 141 (G): H 8.438 8.438 8.393 0.045 RESID 142 (G): N 107.578 107.578 107.837 -0.259 RESID 142 (G): C 173.376 173.376 172.772 0.604 RESID 142 (G): CA 44.472 44.472 44.911 -0.439 RESID 142 (G): H 7.476 7.476 7.681 -0.205 RESID 143 (G): N 105.755 105.755 105.546 0.209 RESID 143 (G): C 173.011 173.011 173.709 -0.698 RESID 143 (G): CA 43.928 43.928 43.156 0.772 RESID 143 (G): H 8.367 8.367 8.288 0.079 RESID 144 (W): N 119.398 119.398 121.897 -2.499 RESID 144 (W): C 179.015 179.015 174.275 4.740 RESID 144 (W): CA 59.983 59.983 56.990 2.993 RESID 144 (W): CB 29.717 29.717 28.551 1.166 RESID 144 (W): H 8.013 8.013 7.590 0.423 RESID 145 (K): N 127.239 127.239 126.503 0.736 RESID 145 (K): C 177.583 177.583 173.616 3.967 RESID 145 (K): CA 54.198 54.198 56.154 -1.956 RESID 145 (K): CB 34.922 34.922 33.986 0.936 RESID 145 (K): H 11.388 11.388 7.461 3.927 RESID 146 (L): N 117.331 117.331 124.557 -7.226 RESID 146 (L): C 177.962 177.962 176.025 1.937 RESID 146 (L): CA 55.294 55.294 55.146 0.148 RESID 146 (L): CB 38.844 38.844 43.421 -4.577 RESID 146 (L): H 5.842 5.842 7.997 -2.155 RESID 147 (E): N 120.679 120.679 116.465 4.214 RESID 147 (E): C 177.813 177.813 176.477 1.336 RESID 147 (E): CA 56.067 56.067 56.425 -0.358 RESID 147 (E): CB 32.477 32.477 31.412 1.065 RESID 147 (E): H 9.137 9.137 7.778 1.359 RESID 148 (G): N 108.928 108.928 109.437 -0.509 RESID 148 (G): C 173.596 173.596 172.429 1.167 RESID 148 (G): CA 46.572 46.572 45.333 1.239 RESID 148 (G): H 7.737 7.737 7.844 -0.107 RESID 149 (E): N 125.431 125.431 119.360 6.071 RESID 149 (E): C 176.088 176.088 175.318 0.770 RESID 149 (E): CA 54.544 54.544 54.060 0.484 RESID 149 (E): CB 32.087 32.087 32.959 -0.872 RESID 149 (E): H 8.778 8.778 7.963 0.815 RESID 150 (W): N 129.539 129.539 124.978 4.561 RESID 150 (W): C 175.394 175.394 175.411 -0.017 RESID 150 (W): CA 59.394 59.394 58.203 1.191 RESID 150 (W): CB 27.694 27.694 29.985 -2.291 RESID 150 (W): H 9.492 9.492 8.783 0.709 RESID 151 (K): N 130.080 130.080 129.216 0.864 RESID 151 (K): C 173.707 173.707 175.350 -1.643 RESID 151 (K): CA 53.896 53.896 54.508 -0.612 RESID 151 (K): CB 33.185 33.185 34.003 -0.818 RESID 151 (K): H 7.342 7.342 8.321 -0.979 RESID 152 (E): N 121.134 121.134 125.554 -4.420 RESID 152 (E): C 177.820 177.820 176.617 1.203 RESID 152 (E): CA 57.624 57.624 56.743 0.881 RESID 152 (E): CB 28.808 28.808 29.072 -0.264 RESID 152 (E): H 7.520 7.520 8.261 -0.741 RESID 153 (G): N 112.956 112.956 110.371 2.585 RESID 153 (G): C 174.929 174.929 173.809 1.120 RESID 153 (G): CA 45.126 45.126 44.912 0.214 RESID 153 (G): H 7.877 7.877 8.588 -0.711 RESID 154 (E): N 119.757 119.757 122.573 -2.816 RESID 154 (E): C 178.104 178.104 175.333 2.771 RESID 154 (E): CA 56.330 56.330 54.719 1.611 RESID 154 (E): CB 30.049 30.049 31.314 -1.265 RESID 154 (E): H 7.888 7.888 7.601 0.287 RESID 155 (E): C 176.332 176.332 175.566 0.766 RESID 155 (E): CA 57.259 57.259 56.139 1.120 RESID 155 (E): CB 31.415 31.415 29.970 1.445 RESID 156 (V): N 109.669 109.669 116.450 -6.781 RESID 156 (V): C 175.639 175.639 174.849 0.790 RESID 156 (V): CA 58.758 58.758 59.121 -0.363 RESID 156 (V): CB 35.717 35.717 34.213 1.504 RESID 156 (V): H 8.815 8.815 8.420 0.395 RESID 157 (Q): N 116.392 116.392 116.996 -0.604 RESID 157 (Q): C 176.745 176.745 174.492 2.253 RESID 157 (Q): CA 53.863 53.863 53.363 0.500 RESID 157 (Q): CB 29.762 29.762 31.644 -1.882 RESID 157 (Q): H 9.084 9.084 8.408 0.676 RESID 158 (V): N 121.041 121.041 120.257 0.784 RESID 158 (V): C 175.316 175.316 173.584 1.732 RESID 158 (V): CA 61.477 61.477 59.446 2.031 RESID 158 (V): CB 31.391 31.391 36.364 -4.973 RESID 158 (V): H 8.896 8.896 8.992 -0.096 RESID 159 (L): N 131.624 131.624 125.919 5.705 RESID 159 (L): C 173.643 173.643 175.922 -2.279 RESID 159 (L): CA 53.179 53.179 53.281 -0.102 RESID 159 (L): CB 39.144 39.144 42.712 -3.568 RESID 159 (L): H 8.280 8.280 8.009 0.271 RESID 160 (A): N 123.063 123.063 128.156 -5.093 RESID 160 (A): C 179.069 179.069 176.487 2.582 RESID 160 (A): CA 52.516 52.516 51.092 1.424 RESID 160 (A): CB 16.726 16.726 19.023 -2.296 RESID 160 (A): H 7.798 7.798 8.807 -1.009 RESID 161 (L): N 129.664 129.664 125.551 4.113 RESID 161 (L): C 175.504 175.504 176.326 -0.822 RESID 161 (L): CA 52.168 52.168 54.745 -2.577 RESID 161 (L): CB 38.848 38.848 41.542 -2.694 RESID 161 (L): H 7.838 7.838 8.397 -0.559 RESID 162 (E): N 120.301 120.301 123.375 -3.074 RESID 162 (E): C 176.904 176.904 175.020 1.884 RESID 162 (E): CA 54.846 54.846 53.560 1.286 RESID 162 (E): CB 29.629 29.629 30.051 -0.422 RESID 162 (E): H 7.987 7.987 8.188 -0.201 RESID 163 (P): C 178.600 178.600 177.472 1.128 RESID 163 (P): CA 63.797 63.797 63.320 0.477 RESID 163 (P): CB 31.636 31.636 31.343 0.293 RESID 164 (G): N 111.390 111.390 113.997 -2.607 RESID 164 (G): C 174.128 174.128 173.912 0.216 RESID 164 (G): CA 45.905 45.905 45.605 0.300 RESID 164 (G): H 8.890 8.890 8.455 0.435 RESID 165 (K): N 118.153 118.153 118.411 -0.258 RESID 165 (K): C 177.003 177.003 174.445 2.558 RESID 165 (K): CA 53.747 53.747 54.220 -0.473 RESID 165 (K): CB 35.003 35.003 35.303 -0.300 RESID 165 (K): H 7.748 7.748 7.502 0.246 RESID 166 (N): N 120.270 120.270 119.488 0.782 RESID 166 (N): C 174.540 174.540 173.506 1.034 RESID 166 (N): CA 52.401 52.401 51.392 1.009 RESID 166 (N): CB 36.257 36.257 38.730 -2.473 RESID 166 (N): H 8.753 8.753 8.368 0.385 RESID 167 (P): C 175.435 175.435 176.118 -0.683 RESID 167 (P): CA 63.809 63.809 63.239 0.570 RESID 167 (P): CB 31.247 31.247 31.957 -0.710 RESID 168 (R): N 122.982 122.982 126.169 -3.187 RESID 168 (R): C 172.844 172.844 175.980 -3.136 RESID 168 (R): CA 55.388 55.388 55.864 -0.476 RESID 168 (R): CB 33.399 33.399 31.488 1.911 RESID 168 (R): H 7.881 7.881 8.333 -0.452 RESID 169 (A): N 126.914 126.914 130.142 -3.228 RESID 169 (A): C 177.504 177.504 176.693 0.811 RESID 169 (A): CA 50.426 50.426 52.385 -1.959 RESID 169 (A): CB 19.823 19.823 19.099 0.724 RESID 169 (A): H 8.492 8.492 8.246 0.246 RESID 170 (V): N 122.053 122.053 124.174 -2.121 RESID 170 (V): C 174.560 174.560 174.552 0.008 RESID 170 (V): CA 61.814 61.814 61.066 0.748 RESID 170 (V): CB 33.817 33.817 36.152 -2.335 RESID 170 (V): H 8.449 8.449 8.774 -0.325 RESID 171 (Q): N 129.880 129.880 123.533 6.347 RESID 171 (Q): C 174.334 174.334 175.477 -1.143 RESID 171 (Q): CA 54.400 54.400 55.688 -1.288 RESID 171 (Q): CB 30.968 30.968 30.412 0.556 RESID 171 (Q): H 9.370 9.370 8.688 0.682 RESID 172 (T): N 117.396 117.396 114.038 3.358 RESID 172 (T): C 171.373 171.373 173.126 -1.753 RESID 172 (T): CA 60.663 60.663 61.067 -0.404 RESID 172 (T): CB 70.489 70.489 70.246 0.243 RESID 172 (T): H 9.106 9.106 8.910 0.196 RESID 173 (K): N 127.433 127.433 126.370 1.063 RESID 173 (K): C 174.147 174.147 174.770 -0.623 RESID 173 (K): CA 53.075 53.075 53.438 -0.363 RESID 173 (K): CB 32.211 32.211 33.724 -1.513 RESID 173 (K): H 7.956 7.956 7.721 0.235 RESID 174 (P): C 179.171 179.171 176.671 2.500 RESID 175 (G): N 107.331 107.331 111.000 -3.669 RESID 175 (G): C 173.176 173.176 172.264 0.912 RESID 175 (G): CA 43.346 43.346 43.245 0.101 RESID 175 (G): H 8.669 8.669 8.461 0.208 RESID 176 (L): N 117.403 117.403 120.887 -3.484 RESID 176 (L): C 176.252 176.252 174.495 1.757 RESID 176 (L): CA 54.271 54.271 53.799 0.472 RESID 176 (L): CB 46.561 46.561 45.145 1.416 RESID 176 (L): H 8.561 8.561 8.677 -0.116 RESID 177 (F): N 119.142 119.142 123.021 -3.879 RESID 177 (F): C 176.576 176.576 173.177 3.399 RESID 177 (F): CA 53.325 53.325 55.268 -1.943 RESID 177 (F): CB 39.220 39.220 41.494 -2.274 RESID 177 (F): H 9.447 9.447 8.762 0.685 RESID 178 (K): N 122.467 122.467 125.548 -3.081 RESID 178 (K): C 177.014 177.014 175.716 1.298 RESID 178 (K): CA 55.933 55.933 54.686 1.247 RESID 178 (K): CB 31.850 31.850 36.372 -4.522 RESID 178 (K): H 9.252 9.252 8.994 0.258 RESID 179 (T): N 115.155 115.155 118.775 -3.620 RESID 179 (T): C 176.117 176.117 173.952 2.165 RESID 179 (T): CA 59.964 59.964 59.881 0.083 RESID 179 (T): CB 72.252 72.252 71.312 0.940 RESID 179 (T): H 8.049 8.049 8.588 -0.539 RESID 180 (N): C 176.004 176.004 175.813 0.191 RESID 180 (N): CA 55.133 55.133 54.562 0.571 RESID 180 (N): CB 37.213 37.213 38.557 -1.344 RESID 181 (A): N 122.050 122.050 120.733 1.317 RESID 181 (A): C 177.328 177.328 177.588 -0.260 RESID 181 (A): CA 51.689 51.689 52.599 -0.910 RESID 181 (A): CB 19.432 19.432 20.109 -0.677 RESID 181 (A): H 8.341 8.341 7.616 0.725 RESID 182 (G): N 107.872 107.872 104.563 3.309 RESID 182 (G): C 174.632 174.632 171.854 2.778 RESID 182 (G): CA 44.560 44.560 45.250 -0.690 RESID 182 (G): H 7.488 7.488 7.732 -0.244 RESID 183 (T): N 116.595 116.595 115.087 1.508 RESID 183 (T): C 175.185 175.185 174.246 0.939 RESID 183 (T): CA 61.589 61.589 61.088 0.501 RESID 183 (T): CB 70.938 70.938 69.911 1.027 RESID 183 (T): H 8.703 8.703 8.299 0.404 RESID 184 (I): N 123.398 123.398 129.287 -5.889 RESID 184 (I): C 175.703 175.703 174.023 1.680 RESID 184 (I): CA 60.054 60.054 60.213 -0.159 RESID 184 (I): CB 42.659 42.659 41.008 1.651 RESID 184 (I): H 9.096 9.096 8.470 0.626 RESID 185 (G): N 111.487 111.487 113.832 -2.345 RESID 185 (G): C 172.577 172.577 173.147 -0.570 RESID 185 (G): CA 46.608 46.608 44.198 2.410 RESID 185 (G): H 9.110 9.110 8.530 0.580 RESID 186 (A): N 123.555 123.555 127.133 -3.578 RESID 186 (A): C 176.406 176.406 175.568 0.838 RESID 186 (A): CA 50.261 50.261 51.254 -0.993 RESID 186 (A): CB 19.975 19.975 21.622 -1.647 RESID 186 (A): H 7.027 7.027 8.336 -1.309 RESID 187 (V): N 116.461 116.461 120.289 -3.828 RESID 187 (V): C 175.719 175.719 174.573 1.146 RESID 187 (V): CA 59.099 59.099 62.148 -3.049 RESID 187 (V): CB 33.105 33.105 31.263 1.842 RESID 187 (V): H 9.219 9.219 8.013 1.206 RESID 188 (S): N 127.219 127.219 125.975 1.244 RESID 188 (S): C 174.177 174.177 173.202 0.975 RESID 188 (S): CA 54.874 54.874 57.572 -2.698 RESID 188 (S): CB 62.360 62.360 63.014 -0.654 RESID 188 (S): H 9.724 9.724 8.272 1.452 RESID 189 (L): N 118.748 118.748 127.356 -8.608 RESID 189 (L): C 175.673 175.673 175.235 0.438 RESID 189 (L): CA 53.331 53.331 53.444 -0.113 RESID 189 (L): CB 46.549 46.549 46.944 -0.395 RESID 189 (L): H 6.944 6.944 8.011 -1.067 RESID 190 (D): N 125.657 125.657 121.971 3.686 RESID 190 (D): C 174.620 174.620 176.429 -1.809 RESID 190 (D): CA 53.305 53.305 54.477 -1.172 RESID 190 (D): CB 41.768 41.768 42.260 -0.492 RESID 190 (D): H 8.769 8.769 8.372 0.397 RESID 191 (F): N 122.948 122.948 119.854 3.094 RESID 191 (F): C 175.199 175.199 175.035 0.164 RESID 191 (F): CA 55.789 55.789 58.040 -2.251 RESID 191 (F): CB 42.202 42.202 39.212 2.990 RESID 191 (F): H 7.378 7.378 8.523 -1.145 RESID 192 (S): N 114.285 114.285 119.877 -5.592 RESID 192 (S): CA 58.019 58.019 55.331 2.688 RESID 192 (S): CB 63.378 63.378 65.773 -2.395 RESID 192 (S): H 9.366 9.366 8.215 1.151 RESID 194 (G): C 176.915 176.915 172.930 3.985 RESID 194 (G): CA 45.261 45.261 44.109 1.152 RESID 195 (T): N 119.714 119.714 115.136 4.578 RESID 195 (T): C 175.659 175.659 175.137 0.522 RESID 195 (T): CA 64.790 64.790 61.256 3.534 RESID 195 (T): CB 69.236 69.236 70.000 -0.764 RESID 195 (T): H 12.200 12.200 7.851 4.349 RESID 196 (S): N 130.630 130.630 121.203 9.427 RESID 196 (S): C 172.867 172.867 175.839 -2.972 RESID 196 (S): CA 59.657 59.657 60.956 -1.299 RESID 196 (S): CB 68.024 68.024 62.807 5.216 RESID 196 (S): H 13.087 13.087 8.969 4.118 RESID 197 (G): N 112.205 112.205 113.514 -1.309 RESID 197 (G): C 173.096 173.096 174.509 -1.413 RESID 197 (G): CA 44.597 44.597 44.987 -0.390 RESID 197 (G): H 10.195 10.195 8.610 1.585 RESID 198 (S): N 115.961 115.961 119.186 -3.225 RESID 198 (S): CA 59.973 59.973 58.122 1.851 RESID 198 (S): CB 61.772 61.772 62.767 -0.996 RESID 198 (S): H 8.504 8.504 7.838 0.666 RESID 199 (P): C 174.036 174.036 176.312 -2.276 RESID 199 (P): CA 63.142 63.142 62.991 0.151 RESID 199 (P): CB 32.279 32.279 31.893 0.386 RESID 200 (I): N 119.711 119.711 126.874 -7.163 RESID 200 (I): C 176.606 176.606 175.869 0.737 RESID 200 (I): CA 60.377 60.377 61.402 -1.025 RESID 200 (I): CB 37.704 37.704 37.389 0.315 RESID 200 (I): H 8.400 8.400 8.061 0.339 RESID 201 (I): N 125.963 125.963 128.028 -2.065 RESID 201 (I): C 176.163 176.163 174.984 1.179 RESID 201 (I): CA 60.409 60.409 60.172 0.237 RESID 201 (I): CB 42.245 42.245 40.328 1.917 RESID 201 (I): H 9.846 9.846 8.447 1.399 RESID 202 (D): N 122.065 122.065 121.733 0.332 RESID 202 (D): C 178.997 178.997 176.903 2.094 RESID 202 (D): CA 52.213 52.213 52.332 -0.119 RESID 202 (D): CB 42.720 42.720 43.640 -0.920 RESID 202 (D): H 8.865 8.865 8.543 0.322 RESID 203 (K): N 115.843 115.843 122.411 -6.568 RESID 203 (K): C 178.991 178.991 178.054 0.937 RESID 203 (K): CA 57.952 57.952 59.187 -1.235 RESID 203 (K): CB 31.282 31.282 32.550 -1.268 RESID 203 (K): H 7.980 7.980 8.694 -0.714 RESID 204 (K): N 118.160 118.160 118.110 0.050 RESID 204 (K): C 177.772 177.772 176.806 0.966 RESID 204 (K): CA 55.695 55.695 57.181 -1.486 RESID 204 (K): CB 31.283 31.283 32.708 -1.425 RESID 204 (K): H 7.784 7.784 8.113 -0.329 RESID 205 (G): N 109.443 109.443 104.662 4.781 RESID 205 (G): C 174.581 174.581 174.195 0.386 RESID 205 (G): CA 45.755 45.755 44.646 1.109 RESID 205 (G): H 8.726 8.726 7.595 1.131 RESID 206 (K): N 119.625 119.625 120.125 -0.500 RESID 206 (K): C 176.298 176.298 175.493 0.805 RESID 206 (K): CA 54.207 54.207 55.862 -1.655 RESID 206 (K): CB 31.130 31.130 33.428 -2.298 RESID 206 (K): H 8.510 8.510 7.536 0.974 RESID 207 (V): N 123.120 123.120 120.836 2.284 RESID 207 (V): C 177.560 177.560 175.904 1.656 RESID 207 (V): CA 62.691 62.691 61.794 0.897 RESID 207 (V): CB 30.300 30.300 32.266 -1.966 RESID 207 (V): H 9.106 9.106 8.318 0.788 RESID 208 (V): N 120.501 120.501 128.640 -8.139 RESID 208 (V): C 175.408 175.408 175.977 -0.569 RESID 208 (V): CA 60.500 60.500 64.454 -3.954 RESID 208 (V): CB 30.010 30.010 32.569 -2.559 RESID 208 (V): H 9.038 9.038 8.719 0.319 RESID 209 (G): N 104.406 104.406 103.234 1.172 RESID 209 (G): C 170.504 170.504 172.028 -1.524 RESID 209 (G): CA 45.074 45.074 45.409 -0.335 RESID 209 (G): H 7.552 7.552 7.938 -0.386 RESID 210 (L): N 116.749 116.749 120.263 -3.514 RESID 210 (L): C 176.866 176.866 175.760 1.106 RESID 210 (L): CA 53.477 53.477 53.250 0.227 RESID 210 (L): CB 44.237 44.237 46.357 -2.120 RESID 210 (L): H 9.315 9.315 8.108 1.207 RESID 211 (Y): N 121.034 121.034 121.671 -0.637 RESID 211 (Y): C 175.398 175.398 176.686 -1.288 RESID 211 (Y): CA 58.441 58.441 59.960 -1.519 RESID 211 (Y): CB 41.028 41.028 37.673 3.355 RESID 211 (Y): H 8.805 8.805 8.402 0.403 RESID 212 (G): N 112.831 112.831 114.578 -1.747 RESID 212 (G): C 172.822 172.822 173.331 -0.509 RESID 212 (G): CA 46.525 46.525 43.809 2.716 RESID 212 (G): H 8.115 8.115 8.257 -0.142 RESID 213 (N): N 122.619 122.619 118.153 4.466 RESID 213 (N): C 174.870 174.870 174.027 0.843 RESID 213 (N): CA 52.940 52.940 52.841 0.099 RESID 213 (N): CB 40.948 40.948 36.062 4.886 RESID 213 (N): H 9.511 9.511 8.632 0.879 RESID 214 (G): N 112.816 112.816 108.135 4.681 RESID 214 (G): C 172.019 172.019 172.064 -0.045 RESID 214 (G): CA 46.870 46.870 44.247 2.623 RESID 214 (G): H 7.869 7.869 7.802 0.067 RESID 215 (V): N 111.633 111.633 118.306 -6.673 RESID 215 (V): C 172.625 172.625 173.823 -1.198 RESID 215 (V): CA 58.982 58.982 59.386 -0.404 RESID 215 (V): CB 35.635 35.635 35.315 0.320 RESID 215 (V): H 8.410 8.410 8.424 -0.014 RESID 216 (V): N 118.114 118.114 123.454 -5.340 RESID 216 (V): C 178.148 178.148 175.713 2.435 RESID 216 (V): CA 60.523 60.523 62.099 -1.576 RESID 216 (V): CB 32.628 32.628 31.576 1.052 RESID 216 (V): H 7.798 7.798 8.489 -0.691 RESID 217 (T): N 117.850 117.850 124.205 -6.355 RESID 217 (T): C 177.924 177.924 174.745 3.179 RESID 217 (T): CA 61.389 61.389 62.489 -1.099 RESID 217 (T): CB 70.852 70.852 70.217 0.635 RESID 217 (T): H 8.992 8.992 8.649 0.343 RESID 219 (S): N 111.213 111.213 110.117 1.096 RESID 219 (S): C 175.554 175.554 173.837 1.717 RESID 219 (S): CA 58.476 58.476 59.684 -1.208 RESID 219 (S): CB 63.385 63.385 61.639 1.746 RESID 219 (S): H 7.938 7.938 8.145 -0.207 RESID 220 (G): N 110.719 110.719 108.738 1.981 RESID 220 (G): C 174.196 174.196 172.854 1.342 RESID 220 (G): CA 44.906 44.906 45.335 -0.429 RESID 220 (G): H 8.123 8.123 7.704 0.419 RESID 221 (A): N 123.931 123.931 124.113 -0.182 RESID 221 (A): C 176.548 176.548 176.368 0.180 RESID 221 (A): CA 51.770 51.770 51.848 -0.078 RESID 221 (A): CB 18.488 18.488 20.081 -1.593 RESID 221 (A): H 7.268 7.268 7.766 -0.498 RESID 222 (Y): N 122.796 122.796 121.900 0.896 RESID 222 (Y): C 175.036 175.036 175.309 -0.273 RESID 222 (Y): CA 58.043 58.043 58.733 -0.691 RESID 222 (Y): CB 39.754 39.754 38.092 1.663 RESID 222 (Y): H 8.162 8.162 8.339 -0.177 RESID 223 (V): N 125.985 125.985 127.385 -1.400 RESID 223 (V): C 175.171 175.171 174.952 0.219 RESID 223 (V): CA 60.198 60.198 61.153 -0.954 RESID 223 (V): CB 33.258 33.258 32.709 0.549 RESID 223 (V): H 7.957 7.957 8.647 -0.690 RESID 224 (S): N 117.035 117.035 121.597 -4.562 RESID 224 (S): C 176.078 176.078 173.293 2.785 RESID 224 (S): CA 55.947 55.947 56.216 -0.269 RESID 224 (S): CB 66.563 66.563 66.976 -0.413 RESID 224 (S): H 8.507 8.507 8.437 0.070 RESID 225 (A): N 129.675 129.675 123.027 6.648 RESID 225 (A): C 180.182 180.182 176.591 3.591 RESID 225 (A): CA 53.348 53.348 52.495 0.853 RESID 225 (A): CB 18.736 18.736 19.616 -0.880 RESID 225 (A): H 9.539 9.539 8.399 1.140 RESID 226 (I): N 122.435 122.435 120.244 2.191 RESID 226 (I): C 174.938 174.938 175.097 -0.159 RESID 226 (I): CA 62.123 62.123 60.331 1.792 RESID 226 (I): CB 35.317 35.317 37.678 -2.361 RESID 226 (I): H 7.868 7.868 8.371 -0.503 RESID 227 (A): N 130.323 130.323 130.928 -0.605 RESID 227 (A): C 175.445 175.445 176.374 -0.929 RESID 227 (A): CA 53.407 53.407 51.539 1.868 RESID 227 (A): CB 20.555 20.555 20.198 0.357 RESID 227 (A): H 7.464 7.464 8.430 -0.966 RESID 228 (Q): N 124.539 124.539 121.535 3.004 RESID 228 (Q): C 174.675 174.675 176.114 -1.439 RESID 228 (Q): CA 53.260 53.260 53.199 0.061 RESID 228 (Q): CB 33.316 33.316 32.530 0.786 RESID 228 (Q): H 8.308 8.308 8.376 -0.068 RESID 229 (T): N 118.345 118.345 112.574 5.771 RESID 229 (T): C 172.612 172.612 175.220 -2.608 RESID 229 (T): CA 59.803 59.803 61.949 -2.146 RESID 229 (T): CB 70.192 70.192 68.893 1.299 RESID 229 (T): H 8.040 8.040 8.502 -0.462 RESID 230 (E): N 121.363 121.363 126.490 -5.127 RESID 230 (E): C 176.736 176.736 176.681 0.055 RESID 230 (E): CA 57.048 57.048 57.342 -0.294 RESID 230 (E): CB 29.811 29.811 29.597 0.214 RESID 230 (E): H 7.787 7.787 9.210 -1.423 RESID 231 (K): N 122.827 122.827 116.574 6.253 RESID 231 (K): C 177.532 177.532 175.647 1.885 RESID 231 (K): CA 56.806 56.806 56.417 0.389 RESID 231 (K): CB 32.285 32.285 30.641 1.644 RESID 231 (K): H 8.340 8.340 8.166 0.174 RESID 232 (S): N 120.023 120.023 114.143 5.880 RESID 232 (S): C 175.224 175.224 174.920 0.304 RESID 232 (S): CA 58.221 58.221 59.373 -1.152 RESID 232 (S): CB 63.872 63.872 62.991 0.881 RESID 232 (S): H 8.784 8.784 8.079 0.705 RESID 233 (I): N 123.262 123.262 124.996 -1.734 RESID 233 (I): C 176.907 176.907 176.107 0.800 RESID 233 (I): CA 61.030 61.030 60.127 0.903 RESID 233 (I): CB 38.409 38.409 38.007 0.402 RESID 233 (I): H 8.299 8.299 7.834 0.465 RESID 234 (E): N 124.479 124.479 119.759 4.720 RESID 234 (E): C 176.583 176.583 176.730 -0.147 RESID 234 (E): CA 56.342 56.342 57.530 -1.188 RESID 234 (E): CB 30.060 30.060 28.155 1.905 RESID 234 (E): H 8.386 8.386 8.625 -0.239 RESID 235 (D): N 121.753 121.753 115.655 6.098 RESID 235 (D): C 176.217 176.217 176.736 -0.519 RESID 235 (D): CA 54.345 54.345 54.386 -0.041 RESID 235 (D): CB 41.157 41.157 40.562 0.595 RESID 235 (D): H 8.365 8.365 8.249 0.116 RESID 236 (N): N 119.728 119.728 121.087 -1.359 RESID 236 (N): C 173.890 173.890 173.499 0.391 RESID 236 (N): CA 51.358 51.358 52.916 -1.558 RESID 236 (N): CB 38.745 38.745 38.494 0.251 RESID 236 (N): H 8.412 8.412 7.725 0.687 RESID 237 (P): C 177.574 177.574 177.038 0.536 RESID 237 (P): CA 63.402 63.402 62.976 0.426 RESID 237 (P): CB 31.773 31.773 32.272 -0.499 RESID 238 (E): N 120.296 120.296 123.409 -3.113 RESID 238 (E): C 177.073 177.073 177.564 -0.491 RESID 238 (E): CA 56.671 56.671 58.353 -1.683 RESID 238 (E): CB 29.638 29.638 29.093 0.545 RESID 238 (E): H 8.400 8.400 8.824 -0.424 RESID 239 (I): N 121.545 121.545 120.239 1.306 RESID 239 (I): C 175.973 175.973 177.030 -1.057 RESID 239 (I): CA 61.147 61.147 62.660 -1.514 RESID 239 (I): CB 38.523 38.523 37.779 0.744 RESID 239 (I): H 8.029 8.029 7.880 0.149 N HA C CA CB H RESID 3 (A): 4.881 ----- 2.072 -1.005 0.858 -0.151 RESID 4 (A): 7.908 ----- 2.636 0.283 -1.161 0.067 RESID 5 (D): 2.408 ----- 0.974 0.482 -0.387 0.252 RESID 6 (L): -1.759 ----- 1.583 -0.916 2.356 0.338 RESID 7 (E): -1.572 ----- 0.973 -0.329 1.133 0.475 RESID 8 (L): -7.506 ----- 2.251 -0.706 0.715 -0.060 RESID 9 (E): -0.414 ----- 0.885 1.527 0.343 -0.184 RESID 10 (R): 11.786 ----- 1.249 3.713 -2.007 1.010 RESID 11 (A): 3.657 ----- 0.759 0.112 1.556 0.523 RESID 12 (A): -3.710 ----- 0.905 0.064 2.818 -0.327 RESID 13 (D): -0.179 ----- 1.025 0.496 -1.557 0.074 RESID 14 (V): 0.077 ----- 0.173 0.600 0.528 0.326 RESID 15 (K): 0.553 ----- -1.514 -1.312 -2.019 -0.830 RESID 16 (W): -6.673 ----- 1.127 -1.103 0.261 -0.427 RESID 17 (E): 7.831 ----- 2.157 -1.125 -0.128 1.484 RESID 18 (D): 5.744 ----- 1.493 0.870 0.105 0.840 RESID 19 (Q): 0.600 ----- 0.680 -1.483 -3.539 0.803 RESID 20 (A): 1.878 ----- 2.897 0.704 -1.273 -0.231 RESID 21 (E): 3.669 ----- -0.099 0.026 0.273 -0.402 RESID 22 (I): -0.814 ----- 1.403 -1.441 1.027 -0.302 RESID 23 (S): -1.507 ----- 2.911 -3.648 1.745 0.173 RESID 24 (G): 0.794 ----- -0.468 -1.366 ----- 0.255 RESID 25 (S): -3.513 ----- -0.900 -0.504 1.834 -0.861 RESID 26 (S): -8.283 ----- -1.080 -3.547 0.683 0.287 RESID 27 (P): ----- ----- -1.029 0.272 0.054 ----- RESID 28 (I): -2.149 ----- 0.143 0.337 2.167 -0.093 RESID 29 (L): -3.414 ----- 0.173 -0.464 1.532 0.512 RESID 30 (S): 3.191 ----- ----- 0.941 -1.123 0.536 RESID 31 (I): -1.593 ----- 0.217 -0.737 1.764 -0.054 RESID 32 (T): -4.515 ----- 0.023 -1.188 2.293 0.549 RESID 33 (I): -4.966 ----- 0.596 1.466 3.472 0.017 RESID 34 (S): 0.449 ----- 1.454 0.294 0.291 0.446 RESID 35 (E): -3.286 ----- 0.906 1.351 -0.065 -0.339 RESID 36 (D): -1.220 ----- 1.253 -2.861 0.014 -0.486 RESID 37 (G): 0.469 ----- 1.051 1.056 ----- 0.254 RESID 38 (S): -0.595 ----- 1.311 1.621 -0.906 -0.090 RESID 39 (M): 7.790 ----- 1.633 1.347 -2.686 0.810 RESID 40 (S): 0.005 ----- 0.849 0.267 -0.071 -0.459 RESID 41 (I): 2.757 ----- 0.897 2.143 -1.969 0.341 RESID 42 (K): 0.164 ----- 1.311 0.180 1.331 -0.008 RESID 46 (E): ----- ----- ----- ----- ----- -0.265 RESID 47 (E): 1.961 ----- 1.572 1.454 -1.022 0.047 RESID 48 (Q): 3.312 ----- 2.367 -0.759 0.758 0.088 RESID 49 (T): 2.210 ----- 1.839 0.402 -0.342 -0.058 RESID 50 (L): 4.090 ----- 2.058 0.146 -0.978 0.532 RESID 51 (G): -1.067 ----- 0.226 -0.858 ----- -0.292 RESID 54 (G): ----- ----- 0.942 0.373 ----- ----- RESID 55 (S): -0.665 ----- 0.591 0.249 -0.056 0.752 RESID 56 (G): 0.367 ----- -0.139 0.740 ----- 0.804 RESID 59 (G): ----- ----- -0.465 -0.396 ----- ----- RESID 60 (E): -3.629 ----- 1.231 2.516 1.768 -0.318 RESID 61 (F): 3.636 ----- 0.512 -0.954 2.528 0.652 RESID 62 (A): 5.585 ----- 0.106 -0.912 -0.483 0.499 RESID 63 (G): 0.844 ----- -0.295 -1.501 ----- -0.575 RESID 64 (V): -2.135 ----- 2.533 0.853 -1.903 0.254 RESID 65 (L): 8.447 ----- 2.726 0.247 -3.904 0.412 RESID 66 (W): 1.133 ----- 2.045 2.737 1.397 -0.555 RESID 67 (D): -1.794 ----- 2.050 1.124 0.503 0.005 RESID 68 (V): 0.030 ----- 1.656 1.851 -2.399 0.483 RESID 69 (P): ----- ----- 1.273 -0.059 1.096 ----- RESID 70 (S): -2.748 ----- -1.527 -0.613 0.377 0.798 RESID 73 (P): ----- ----- 0.415 -0.247 -0.575 ----- RESID 74 (V): -0.179 ----- 0.775 -0.262 1.088 -0.219 RESID 75 (G): 2.267 ----- -0.664 0.372 ----- -0.121 RESID 76 (K): -0.338 ----- -0.678 -2.159 0.545 -0.024 RESID 77 (A): 5.667 ----- 0.472 -0.260 0.462 0.568 RESID 81 (D): 0.743 ----- 2.835 0.707 -0.271 -0.540 RESID 82 (G): 0.343 ----- -0.144 0.137 ----- 0.858 RESID 83 (A): -0.949 ----- 0.683 -1.053 0.610 1.307 RESID 84 (Y): -1.513 ----- -0.312 0.532 1.574 0.835 RESID 85 (R): -3.547 ----- 1.611 -0.198 -1.905 0.307 RESID 86 (I): 2.104 ----- 2.762 1.384 -3.472 -0.083 RESID 87 (K): 2.440 ----- 0.362 -0.087 -1.069 0.891 RESID 88 (Q): -5.119 ----- 2.090 0.416 0.374 0.601 RESID 89 (K): 1.993 ----- 0.957 1.740 -0.025 0.986 RESID 90 (G): 2.492 ----- 2.507 0.293 ----- -0.111 RESID 91 (I): 2.488 ----- 0.523 -4.536 0.357 0.063 RESID 92 (L): -4.125 ----- 1.033 -0.648 0.805 -0.374 RESID 93 (G): 2.313 ----- 0.536 -0.002 ----- -0.330 RESID 94 (Y): -0.790 ----- 1.913 1.262 4.122 0.183 RESID 95 (S): -1.019 ----- 0.588 1.082 0.011 0.503 RESID 96 (Q): 0.722 ----- ----- -0.277 -0.094 0.374 RESID 97 (I): -1.394 ----- 0.263 0.677 0.160 0.287 RESID 98 (G): -0.242 ----- -0.228 1.643 ----- -0.181 RESID 99 (A): 1.875 ----- -0.026 0.344 2.023 0.870 RESID 100 (G): -5.471 ----- 0.732 2.893 ----- 0.498 RESID 101 (V): -5.968 ----- 1.579 -2.240 2.935 0.756 RESID 102 (Y): 4.237 ----- 2.320 0.857 1.315 1.156 RESID 103 (K): 1.247 ----- 0.190 1.292 0.601 0.185 RESID 104 (E): 2.130 ----- 0.872 -0.806 -0.419 0.216 RESID 105 (G): 0.317 ----- 0.487 0.270 ----- -0.090 RESID 106 (T): 4.427 ----- 0.698 1.272 0.581 0.076 RESID 107 (F): 1.269 ----- -0.700 0.913 -1.404 0.741 RESID 108 (H): -0.222 ----- 0.448 0.583 -1.483 -0.025 RESID 109 (T): 0.501 ----- 1.010 1.034 -2.155 0.235 RESID 110 (M): -1.425 ----- 2.597 0.508 -2.734 0.187 RESID 111 (W): 3.792 ----- -0.021 1.377 -4.626 -1.101 RESID 112 (H): -8.344 ----- 0.026 -0.097 -0.259 0.611 RESID 113 (V): 6.522 ----- 0.676 2.441 -0.916 -0.792 RESID 114 (T): -15.131 ----- ----- 0.102 -2.574 -1.123 RESID 115 (R): -4.202 ----- 0.245 -0.119 1.466 0.434 RESID 116 (G): -3.604 ----- 0.651 0.181 ----- -0.890 RESID 117 (A): -0.912 ----- 2.588 2.047 -2.279 -0.116 RESID 118 (V): 0.080 ----- 0.070 -3.781 -0.925 0.169 RESID 119 (L): -4.244 ----- 0.169 -0.327 0.602 -0.503 RESID 120 (M): 3.333 -0.782 ----- ----- -21.241 -0.637 RESID 121 (H): -0.802 ----- -0.598 0.901 1.655 0.306 RESID 122 (K): 0.285 ----- 1.770 -0.375 -0.798 1.383 RESID 123 (G): 1.607 ----- -0.082 0.503 ----- 0.228 RESID 124 (K): -1.844 ----- -0.234 -0.414 0.916 -0.082 RESID 125 (R): -3.447 ----- 1.339 0.841 0.702 -0.181 RESID 126 (I): 4.719 ----- 2.061 2.212 -2.770 1.087 RESID 127 (E): 3.953 ----- 0.967 1.531 -2.550 -0.075 RESID 129 (S): ----- ----- 0.006 -0.109 0.712 ----- RESID 130 (W): 1.159 ----- -0.325 0.366 -2.719 -0.362 RESID 131 (A): -3.073 ----- 0.585 -0.284 1.284 -0.576 RESID 132 (D): -6.888 ----- 1.220 -0.309 -0.088 -1.293 RESID 133 (V): -1.108 ----- 0.779 2.518 -0.496 0.040 RESID 134 (K): -0.012 ----- 1.273 0.841 -0.944 0.100 RESID 135 (K): -1.040 ----- 1.405 2.173 0.146 -0.435 RESID 136 (D): -1.012 ----- 0.713 -1.029 -2.281 0.201 RESID 137 (L): -0.710 ----- -0.326 0.516 0.937 -0.575 RESID 138 (I): -4.036 ----- -2.365 0.135 0.122 0.082 RESID 139 (S): 3.250 ----- 2.093 -0.306 0.980 1.041 RESID 140 (Y): -1.778 ----- 1.002 -0.371 -0.850 1.003 RESID 141 (G): -0.259 ----- -0.106 1.383 ----- 0.045 RESID 142 (G): -0.259 ----- 0.604 -0.439 ----- -0.205 RESID 143 (G): 0.209 ----- -0.698 0.772 ----- 0.079 RESID 144 (W): -2.499 ----- 4.740 2.993 1.166 0.423 RESID 145 (K): 0.736 ----- 3.967 -1.956 0.936 3.927 RESID 146 (L): -7.226 ----- 1.937 0.148 -4.577 -2.155 RESID 147 (E): 4.214 ----- 1.336 -0.358 1.065 1.359 RESID 148 (G): -0.509 ----- 1.167 1.239 ----- -0.107 RESID 149 (E): 6.071 ----- 0.770 0.484 -0.872 0.815 RESID 150 (W): 4.561 ----- -0.017 1.191 -2.291 0.709 RESID 151 (K): 0.864 ----- -1.643 -0.612 -0.818 -0.979 RESID 152 (E): -4.420 ----- 1.203 0.881 -0.264 -0.741 RESID 153 (G): 2.585 ----- 1.120 0.214 ----- -0.711 RESID 154 (E): -2.816 ----- 2.771 1.611 -1.265 0.287 RESID 155 (E): ----- ----- 0.766 1.120 1.445 ----- RESID 156 (V): -6.781 ----- 0.790 -0.363 1.504 0.395 RESID 157 (Q): -0.604 ----- 2.253 0.500 -1.882 0.676 RESID 158 (V): 0.784 ----- 1.732 2.031 -4.973 -0.096 RESID 159 (L): 5.705 ----- -2.279 -0.102 -3.568 0.271 RESID 160 (A): -5.093 ----- 2.582 1.424 -2.296 -1.009 RESID 161 (L): 4.113 ----- -0.822 -2.577 -2.694 -0.559 RESID 162 (E): -3.074 ----- 1.884 1.286 -0.422 -0.201 RESID 163 (P): ----- ----- 1.128 0.477 0.293 ----- RESID 164 (G): -2.607 ----- 0.216 0.300 ----- 0.435 RESID 165 (K): -0.258 ----- 2.558 -0.473 -0.300 0.246 RESID 166 (N): 0.782 ----- 1.034 1.009 -2.473 0.385 RESID 167 (P): ----- ----- -0.683 0.570 -0.710 ----- RESID 168 (R): -3.187 ----- -3.136 -0.476 1.911 -0.452 RESID 169 (A): -3.228 ----- 0.811 -1.959 0.724 0.246 RESID 170 (V): -2.121 ----- 0.008 0.748 -2.335 -0.325 RESID 171 (Q): 6.347 ----- -1.143 -1.288 0.556 0.682 RESID 172 (T): 3.358 ----- -1.753 -0.404 0.243 0.196 RESID 173 (K): 1.063 ----- -0.623 -0.363 -1.513 0.235 RESID 174 (P): ----- ----- 2.500 ----- ----- ----- RESID 175 (G): -3.669 ----- 0.912 0.101 ----- 0.208 RESID 176 (L): -3.484 ----- 1.757 0.472 1.416 -0.116 RESID 177 (F): -3.879 ----- 3.399 -1.943 -2.274 0.685 RESID 178 (K): -3.081 ----- 1.298 1.247 -4.522 0.258 RESID 179 (T): -3.620 ----- 2.165 0.083 0.940 -0.539 RESID 180 (N): ----- ----- 0.191 0.571 -1.344 ----- RESID 181 (A): 1.317 ----- -0.260 -0.910 -0.677 0.725 RESID 182 (G): 3.309 ----- 2.778 -0.690 ----- -0.244 RESID 183 (T): 1.508 ----- 0.939 0.501 1.027 0.404 RESID 184 (I): -5.889 ----- 1.680 -0.159 1.651 0.626 RESID 185 (G): -2.345 ----- -0.570 2.410 ----- 0.580 RESID 186 (A): -3.578 ----- 0.838 -0.993 -1.647 -1.309 RESID 187 (V): -3.828 ----- 1.146 -3.049 1.842 1.206 RESID 188 (S): 1.244 ----- 0.975 -2.698 -0.654 1.452 RESID 189 (L): -8.608 ----- 0.438 -0.113 -0.395 -1.067 RESID 190 (D): 3.686 ----- -1.809 -1.172 -0.492 0.397 RESID 191 (F): 3.094 ----- 0.164 -2.251 2.990 -1.145 RESID 192 (S): -5.592 ----- ----- 2.688 -2.395 1.151 RESID 194 (G): ----- ----- 3.985 1.152 ----- ----- RESID 195 (T): 4.578 ----- 0.522 3.534 -0.764 4.349 RESID 196 (S): 9.427 ----- -2.972 -1.299 5.216 4.118 RESID 197 (G): -1.309 ----- -1.413 -0.390 ----- 1.585 RESID 198 (S): -3.225 ----- ----- 1.851 -0.996 0.666 RESID 199 (P): ----- ----- -2.276 0.151 0.386 ----- RESID 200 (I): -7.163 ----- 0.737 -1.025 0.315 0.339 RESID 201 (I): -2.065 ----- 1.179 0.237 1.917 1.399 RESID 202 (D): 0.332 ----- 2.094 -0.119 -0.920 0.322 RESID 203 (K): -6.568 ----- 0.937 -1.235 -1.268 -0.714 RESID 204 (K): 0.050 ----- 0.966 -1.486 -1.425 -0.329 RESID 205 (G): 4.781 ----- 0.386 1.109 ----- 1.131 RESID 206 (K): -0.500 ----- 0.805 -1.655 -2.298 0.974 RESID 207 (V): 2.284 ----- 1.656 0.897 -1.966 0.788 RESID 208 (V): -8.139 ----- -0.569 -3.954 -2.559 0.319 RESID 209 (G): 1.172 ----- -1.524 -0.335 ----- -0.386 RESID 210 (L): -3.514 ----- 1.106 0.227 -2.120 1.207 RESID 211 (Y): -0.637 ----- -1.288 -1.519 3.355 0.403 RESID 212 (G): -1.747 ----- -0.509 2.716 ----- -0.142 RESID 213 (N): 4.466 ----- 0.843 0.099 4.886 0.879 RESID 214 (G): 4.681 ----- -0.045 2.623 ----- 0.067 RESID 215 (V): -6.673 ----- -1.198 -0.404 0.320 -0.014 RESID 216 (V): -5.340 ----- 2.435 -1.576 1.052 -0.691 RESID 217 (T): -6.355 ----- 3.179 -1.099 0.635 0.343 RESID 219 (S): 1.096 ----- 1.717 -1.208 1.746 -0.207 RESID 220 (G): 1.981 ----- 1.342 -0.429 ----- 0.419 RESID 221 (A): -0.182 ----- 0.180 -0.078 -1.593 -0.498 RESID 222 (Y): 0.896 ----- -0.273 -0.691 1.663 -0.177 RESID 223 (V): -1.400 ----- 0.219 -0.954 0.549 -0.690 RESID 224 (S): -4.562 ----- 2.785 -0.269 -0.413 0.070 RESID 225 (A): 6.648 ----- 3.591 0.853 -0.880 1.140 RESID 226 (I): 2.191 ----- -0.159 1.792 -2.361 -0.503 RESID 227 (A): -0.605 ----- -0.929 1.868 0.357 -0.966 RESID 228 (Q): 3.004 ----- -1.439 0.061 0.786 -0.068 RESID 229 (T): 5.771 ----- -2.608 -2.146 1.299 -0.462 RESID 230 (E): -5.127 ----- 0.055 -0.294 0.214 -1.423 RESID 231 (K): 6.253 ----- 1.885 0.389 1.644 0.174 RESID 232 (S): 5.880 ----- 0.304 -1.152 0.881 0.705 RESID 233 (I): -1.734 ----- 0.800 0.903 0.402 0.465 RESID 234 (E): 4.720 ----- -0.147 -1.188 1.905 -0.239 RESID 235 (D): 6.098 ----- -0.519 -0.041 0.595 0.116 RESID 236 (N): -1.359 ----- 0.391 -1.558 0.251 0.687 RESID 237 (P): ----- ----- 0.536 0.426 -0.499 ----- RESID 238 (E): -3.113 ----- -0.491 -1.683 0.545 -0.424 RESID 239 (I): 1.306 ----- -1.057 -1.514 0.744 0.149 DATA CS_STAT_INFO N RMS: 3.909 ppm Count: 207 Average Difference: 0.137 +/- 3.916 ppm DATA CS_STAT_INFO HA RMS: 0.782 ppm Count: 1 Average Difference: 0.782 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.488 ppm Count: 216 Average Difference: -0.727 +/- 1.302 ppm DATA CS_STAT_INFO CA RMS: 1.355 ppm Count: 220 Average Difference: -0.073 +/- 1.356 ppm DATA CS_STAT_INFO CB RMS: 2.324 ppm Count: 189 Average Difference: 0.227 +/- 2.319 ppm DATA CS_STAT_INFO HN RMS: 0.801 ppm Count: 208 Average Difference: -0.187 +/- 0.780 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): C 174.818 174.818 173.641 1.177 RESID 2 (S): CA 58.418 58.418 57.968 0.450 RESID 2 (S): CB 64.052 64.052 64.126 -0.074 RESID 3 (A): N 125.940 125.940 123.503 2.437 RESID 3 (A): C 177.844 177.844 176.779 1.065 RESID 3 (A): CA 52.489 52.489 52.732 -0.243 RESID 3 (A): CB 19.149 19.149 19.520 -0.371 RESID 3 (A): H 8.433 8.433 8.211 0.222 RESID 4 (A): N 123.556 123.556 125.346 -1.790 RESID 4 (A): C 177.920 177.920 176.325 1.595 RESID 4 (A): CA 52.100 52.100 51.717 0.383 RESID 4 (A): CB 19.383 19.383 20.213 -0.830 RESID 4 (A): H 8.263 8.263 8.553 -0.290 RESID 5 (D): N 120.523 120.523 119.616 0.907 RESID 5 (D): C 176.127 176.127 174.624 1.503 RESID 5 (D): CA 54.679 54.679 53.967 0.712 RESID 5 (D): CB 41.618 41.618 42.084 -0.466 RESID 5 (D): H 8.261 8.261 7.965 0.296 RESID 6 (L): N 121.097 121.097 122.320 -1.223 RESID 6 (L): C 176.291 176.291 174.559 1.732 RESID 6 (L): CA 54.140 54.140 54.433 -0.293 RESID 6 (L): CB 43.298 43.298 41.427 1.871 RESID 6 (L): H 8.283 8.283 7.817 0.466 RESID 7 (E): N 121.518 121.518 124.184 -2.666 RESID 7 (E): C 176.537 176.537 175.272 1.265 RESID 7 (E): CA 54.411 54.411 53.465 0.946 RESID 7 (E): CB 33.355 33.355 33.203 0.152 RESID 7 (E): H 9.137 9.137 8.792 0.345 RESID 8 (L): N 117.214 117.214 126.844 -9.630 RESID 8 (L): C 178.166 178.166 175.172 2.994 RESID 8 (L): CA 53.556 53.556 54.684 -1.128 RESID 8 (L): CB 44.193 44.193 42.841 1.352 RESID 8 (L): H 8.295 8.295 8.323 -0.028 RESID 9 (E): N 120.924 120.924 121.896 -0.972 RESID 9 (E): C 175.277 175.277 174.623 0.654 RESID 9 (E): CA 55.153 55.153 54.174 0.979 RESID 9 (E): CB 34.328 34.328 33.745 0.583 RESID 9 (E): H 8.667 8.667 8.567 0.100 RESID 10 (R): N 132.313 132.313 125.196 7.117 RESID 10 (R): C 175.970 175.970 175.503 0.467 RESID 10 (R): CA 59.205 59.205 57.125 2.080 RESID 10 (R): CB 28.592 28.592 30.992 -2.400 RESID 10 (R): H 9.451 9.451 8.772 0.679 RESID 11 (A): N 126.988 126.988 123.477 3.511 RESID 11 (A): C 177.051 177.051 175.878 1.173 RESID 11 (A): CA 52.299 52.299 52.358 -0.059 RESID 11 (A): CB 23.608 23.608 22.285 1.323 RESID 11 (A): H 9.053 9.053 8.655 0.398 RESID 12 (A): N 116.145 116.145 119.473 -3.328 RESID 12 (A): C 175.963 175.963 174.679 1.284 RESID 12 (A): CA 51.944 51.944 51.909 0.035 RESID 12 (A): CB 22.415 22.415 19.648 2.767 RESID 12 (A): H 7.662 7.662 7.864 -0.202 RESID 13 (D): N 119.698 119.698 118.815 0.883 RESID 13 (D): C 176.304 176.304 176.015 0.289 RESID 13 (D): CA 54.141 54.141 54.330 -0.189 RESID 13 (D): CB 41.541 41.541 41.659 -0.118 RESID 13 (D): H 8.554 8.554 8.395 0.159 RESID 14 (V): N 121.604 121.604 120.432 1.172 RESID 14 (V): C 174.782 174.782 174.874 -0.092 RESID 14 (V): CA 63.357 63.357 63.006 0.351 RESID 14 (V): CB 29.899 29.899 29.828 0.071 RESID 14 (V): H 8.957 8.957 8.652 0.305 RESID 15 (K): N 124.201 124.201 126.163 -1.962 RESID 15 (K): C 173.508 173.508 174.362 -0.854 RESID 15 (K): CA 54.779 54.779 55.726 -0.947 RESID 15 (K): CB 34.011 34.011 36.124 -2.113 RESID 15 (K): H 6.963 6.963 7.638 -0.675 RESID 16 (W): N 123.000 123.000 126.901 -3.901 RESID 16 (W): C 176.334 176.334 175.241 1.093 RESID 16 (W): CA 57.322 57.322 58.293 -0.971 RESID 16 (W): CB 29.141 29.141 29.733 -0.592 RESID 16 (W): H 8.820 8.820 8.776 0.044 RESID 17 (E): N 132.074 132.074 127.827 4.247 RESID 17 (E): C 176.750 176.750 175.966 0.784 RESID 17 (E): CA 54.573 54.573 54.950 -0.377 RESID 17 (E): CB 30.077 30.077 30.760 -0.683 RESID 17 (E): H 9.214 9.214 8.087 1.127 RESID 18 (D): N 126.592 126.592 119.734 6.858 RESID 18 (D): C 177.312 177.312 176.760 0.552 RESID 18 (D): CA 56.970 56.970 55.544 1.426 RESID 18 (D): CB 41.184 41.184 40.351 0.833 RESID 18 (D): H 8.734 8.734 8.411 0.323 RESID 19 (Q): N 117.887 117.887 118.214 -0.327 RESID 19 (Q): C 175.210 175.210 174.386 0.824 RESID 19 (Q): CA 55.079 55.079 54.882 0.197 RESID 19 (Q): CB 27.577 27.577 26.547 1.030 RESID 19 (Q): H 8.751 8.751 7.840 0.911 RESID 20 (A): N 123.133 123.133 124.226 -1.093 RESID 20 (A): C 177.872 177.872 177.515 0.357 RESID 20 (A): CA 51.939 51.939 51.895 0.044 RESID 20 (A): CB 20.176 20.176 19.232 0.944 RESID 20 (A): H 7.358 7.358 7.569 -0.211 RESID 21 (E): N 121.158 121.158 125.116 -3.958 RESID 21 (E): C 174.814 174.814 175.413 -0.599 RESID 21 (E): CA 56.439 56.439 54.566 1.873 RESID 21 (E): CB 30.540 30.540 29.590 0.951 RESID 21 (E): H 8.068 8.068 8.307 -0.239 RESID 22 (I): N 123.532 123.532 128.399 -4.867 RESID 22 (I): C 177.749 177.749 176.024 1.725 RESID 22 (I): CA 59.762 59.762 61.788 -2.026 RESID 22 (I): CB 38.823 38.823 37.368 1.455 RESID 22 (I): H 8.253 8.253 8.533 -0.280 RESID 23 (S): N 120.415 120.415 122.976 -2.561 RESID 23 (S): C 178.931 178.931 173.568 5.363 RESID 23 (S): CA 57.297 57.297 57.035 0.262 RESID 23 (S): CB 65.028 65.028 66.144 -1.117 RESID 23 (S): H 8.826 8.826 8.470 0.356 RESID 24 (G): N 109.637 109.637 109.891 -0.254 RESID 24 (G): C 173.968 173.968 174.016 -0.048 RESID 24 (G): CA 44.986 44.986 44.805 0.181 RESID 24 (G): H 8.344 8.344 8.155 0.189 RESID 25 (S): N 114.322 114.322 114.971 -0.649 RESID 25 (S): C 173.083 173.083 174.078 -0.995 RESID 25 (S): CA 57.817 57.817 59.183 -1.366 RESID 25 (S): CB 64.378 64.378 61.952 2.426 RESID 25 (S): H 7.512 7.512 8.419 -0.907 RESID 26 (S): N 112.681 112.681 117.761 -5.080 RESID 26 (S): C 172.520 172.520 173.925 -1.405 RESID 26 (S): CA 54.532 54.532 57.355 -2.823 RESID 26 (S): CB 63.513 63.513 64.173 -0.660 RESID 26 (S): H 8.390 8.390 7.680 0.710 RESID 27 (P): C 175.326 175.326 176.607 -1.281 RESID 27 (P): CA 62.891 62.891 62.531 0.360 RESID 27 (P): CB 32.122 32.122 32.160 -0.038 RESID 28 (I): N 117.805 117.805 119.244 -1.439 RESID 28 (I): C 176.830 176.830 176.519 0.311 RESID 28 (I): CA 60.928 60.928 61.544 -0.616 RESID 28 (I): CB 38.464 38.464 36.530 1.934 RESID 28 (I): H 8.068 8.068 8.333 -0.265 RESID 29 (L): N 126.813 126.813 128.014 -1.201 RESID 29 (L): C 176.201 176.201 175.344 0.857 RESID 29 (L): CA 53.655 53.655 54.147 -0.492 RESID 29 (L): CB 46.154 46.154 44.514 1.640 RESID 29 (L): H 8.740 8.740 8.095 0.645 RESID 30 (S): N 118.818 118.818 115.310 3.508 RESID 30 (S): CA 58.364 58.364 57.519 0.845 RESID 30 (S): CB 63.522 63.522 63.651 -0.129 RESID 30 (S): H 8.920 8.920 8.433 0.487 RESID 31 (I): N 119.416 119.416 127.234 -7.818 RESID 31 (I): C 176.112 176.112 175.255 0.857 RESID 31 (I): CA 58.478 58.478 59.978 -1.500 RESID 31 (I): CB 42.961 42.961 41.000 1.961 RESID 31 (I): H 8.291 8.291 8.191 0.100 RESID 32 (T): N 115.858 115.858 118.398 -2.540 RESID 32 (T): C 173.764 173.764 174.234 -0.470 RESID 32 (T): CA 60.786 60.786 60.847 -0.061 RESID 32 (T): CB 70.836 70.836 68.893 1.943 RESID 32 (T): H 8.908 8.908 8.627 0.281 RESID 33 (I): N 124.516 124.516 129.015 -4.499 RESID 33 (I): C 177.171 177.171 175.905 1.266 RESID 33 (I): CA 61.153 61.153 61.820 -0.667 RESID 33 (I): CB 39.260 39.260 37.824 1.436 RESID 33 (I): H 8.623 8.623 8.510 0.113 RESID 34 (S): N 123.627 123.627 123.146 0.481 RESID 34 (S): C 176.264 176.264 173.669 2.595 RESID 34 (S): CA 58.294 58.294 56.719 1.575 RESID 34 (S): CB 64.470 64.470 65.907 -1.437 RESID 34 (S): H 8.832 8.832 8.314 0.518 RESID 35 (E): N 119.589 119.589 121.144 -1.555 RESID 35 (E): C 176.550 176.550 176.208 0.342 RESID 35 (E): CA 59.132 59.132 57.525 1.607 RESID 35 (E): CB 28.634 28.634 28.020 0.614 RESID 35 (E): H 8.838 8.838 9.094 -0.256 RESID 36 (D): N 114.406 114.406 114.431 -0.025 RESID 36 (D): C 177.064 177.064 176.732 0.332 RESID 36 (D): CA 52.677 52.677 56.073 -3.396 RESID 36 (D): CB 39.890 39.890 38.993 0.897 RESID 36 (D): H 7.709 7.709 8.452 -0.743 RESID 37 (G): N 107.447 107.447 108.132 -0.685 RESID 37 (G): C 175.396 175.396 174.580 0.816 RESID 37 (G): CA 46.784 46.784 45.276 1.508 RESID 37 (G): H 8.064 8.064 8.245 -0.181 RESID 38 (S): N 116.895 116.895 115.834 1.061 RESID 38 (S): C 174.769 174.769 173.004 1.765 RESID 38 (S): CA 58.731 58.731 57.191 1.540 RESID 38 (S): CB 63.539 63.539 64.084 -0.545 RESID 38 (S): H 8.033 8.033 7.911 0.122 RESID 39 (M): N 125.939 125.939 119.229 6.710 RESID 39 (M): C 176.098 176.098 174.197 1.901 RESID 39 (M): CA 55.144 55.144 54.257 0.887 RESID 39 (M): CB 34.528 34.528 36.423 -1.895 RESID 39 (M): H 9.170 9.170 8.265 0.905 RESID 40 (S): N 114.565 114.565 114.178 0.387 RESID 40 (S): C 173.430 173.430 172.241 1.189 RESID 40 (S): CA 57.071 57.071 56.984 0.087 RESID 40 (S): CB 65.778 65.778 65.757 0.021 RESID 40 (S): H 8.443 8.443 8.965 -0.522 RESID 41 (I): N 124.144 124.144 120.163 3.981 RESID 41 (I): C 177.097 177.097 176.384 0.713 RESID 41 (I): CA 62.405 62.405 59.826 2.579 RESID 41 (I): CB 37.829 37.829 39.257 -1.428 RESID 41 (I): H 8.910 8.910 8.842 0.068 RESID 42 (K): N 129.562 129.562 126.883 2.679 RESID 42 (K): C 176.844 176.844 175.418 1.426 RESID 42 (K): CA 57.101 57.101 56.950 0.151 RESID 42 (K): CB 32.713 32.713 30.599 2.114 RESID 42 (K): H 8.661 8.661 8.560 0.101 RESID 46 (E): H 8.296 8.296 8.600 -0.304 RESID 47 (E): N 122.151 122.151 124.051 -1.900 RESID 47 (E): C 177.260 177.260 175.346 1.914 RESID 47 (E): CA 56.772 56.772 55.910 0.862 RESID 47 (E): CB 29.912 29.912 31.332 -1.420 RESID 47 (E): H 8.471 8.471 8.562 -0.091 RESID 48 (Q): N 121.644 121.644 119.236 2.408 RESID 48 (Q): C 176.917 176.917 174.223 2.694 RESID 48 (Q): CA 55.839 55.839 55.573 0.266 RESID 48 (Q): CB 29.274 29.274 31.784 -2.510 RESID 48 (Q): H 8.486 8.486 8.286 0.200 RESID 49 (T): N 115.991 115.991 119.042 -3.051 RESID 49 (T): C 175.373 175.373 173.893 1.480 RESID 49 (T): CA 61.987 61.987 61.599 0.388 RESID 49 (T): CB 69.915 69.915 69.764 0.151 RESID 49 (T): H 8.271 8.271 8.348 -0.077 RESID 50 (L): N 124.864 124.864 125.973 -1.109 RESID 50 (L): C 178.744 178.744 175.286 3.458 RESID 50 (L): CA 55.600 55.600 54.066 1.534 RESID 50 (L): CB 41.789 41.789 43.351 -1.562 RESID 50 (L): H 8.387 8.387 8.184 0.203 RESID 51 (G): N 109.791 109.791 107.796 1.995 RESID 51 (G): C 175.578 175.578 174.705 0.873 RESID 51 (G): CA 45.461 45.461 45.735 -0.274 RESID 51 (G): H 8.442 8.442 8.374 0.068 RESID 54 (G): C 175.240 175.240 172.678 2.562 RESID 54 (G): CA 44.919 44.919 44.592 0.327 RESID 55 (S): N 115.566 115.566 115.903 -0.337 RESID 55 (S): C 176.034 176.034 175.667 0.367 RESID 55 (S): CA 58.579 58.579 59.516 -0.937 RESID 55 (S): CB 63.944 63.944 62.851 1.093 RESID 55 (S): H 8.364 8.364 8.463 -0.099 RESID 56 (G): N 110.809 110.809 115.142 -4.333 RESID 56 (G): C 175.569 175.569 174.544 1.025 RESID 56 (G): CA 45.599 45.599 44.955 0.645 RESID 56 (G): H 8.533 8.533 8.294 0.239 RESID 59 (G): C 174.320 174.320 174.252 0.068 RESID 59 (G): CA 45.298 45.298 44.669 0.629 RESID 60 (E): N 121.154 121.154 121.533 -0.379 RESID 60 (E): C 177.130 177.130 176.710 0.420 RESID 60 (E): CA 56.817 56.817 56.657 0.160 RESID 60 (E): CB 29.884 29.884 30.038 -0.153 RESID 60 (E): H 8.309 8.309 7.659 0.650 RESID 61 (F): N 120.679 120.679 117.151 3.528 RESID 61 (F): C 176.283 176.283 175.252 1.031 RESID 61 (F): CA 57.649 57.649 57.606 0.043 RESID 61 (F): CB 39.121 39.121 38.185 0.936 RESID 61 (F): H 8.336 8.336 7.943 0.393 RESID 62 (A): N 126.042 126.042 128.036 -1.994 RESID 62 (A): C 178.416 178.416 177.621 0.795 RESID 62 (A): CA 52.718 52.718 51.172 1.546 RESID 62 (A): CB 19.000 19.000 17.290 1.710 RESID 62 (A): H 8.117 8.117 8.519 -0.402 RESID 63 (G): N 107.177 107.177 109.900 -2.723 RESID 63 (G): C 174.354 174.354 173.728 0.626 RESID 63 (G): CA 45.255 45.255 46.335 -1.080 RESID 63 (G): H 7.633 7.633 7.936 -0.303 RESID 64 (V): N 119.038 119.038 122.859 -3.821 RESID 64 (V): C 176.436 176.436 174.930 1.506 RESID 64 (V): CA 62.228 62.228 61.333 0.895 RESID 64 (V): CB 32.332 32.332 30.805 1.527 RESID 64 (V): H 7.828 7.828 8.134 -0.306 RESID 65 (L): N 125.286 125.286 117.144 8.142 RESID 65 (L): C 177.003 177.003 174.864 2.139 RESID 65 (L): CA 54.757 54.757 55.544 -0.787 RESID 65 (L): CB 41.759 41.759 41.479 0.280 RESID 65 (L): H 8.108 8.108 7.703 0.405 RESID 66 (W): N 121.659 121.659 119.858 1.801 RESID 66 (W): C 176.126 176.126 174.955 1.171 RESID 66 (W): CA 56.961 56.961 56.526 0.435 RESID 66 (W): CB 29.776 29.776 31.547 -1.771 RESID 66 (W): H 7.952 7.952 8.239 -0.287 RESID 67 (D): N 121.666 121.666 126.521 -4.855 RESID 67 (D): C 176.127 176.127 173.619 2.508 RESID 67 (D): CA 54.200 54.200 54.852 -0.652 RESID 67 (D): CB 41.457 41.457 42.133 -0.676 RESID 67 (D): H 8.266 8.266 8.953 -0.687 RESID 68 (V): N 121.036 121.036 118.754 2.282 RESID 68 (V): C 175.255 175.255 173.134 2.121 RESID 68 (V): CA 59.916 59.916 57.541 2.376 RESID 68 (V): CB 32.229 32.229 34.915 -2.686 RESID 68 (V): H 7.954 7.954 7.587 0.367 RESID 69 (P): C 177.494 177.494 176.167 1.327 RESID 69 (P): CA 63.246 63.246 63.868 -0.622 RESID 69 (P): CB 31.634 31.634 31.752 -0.118 RESID 70 (S): N 117.420 117.420 118.722 -1.302 RESID 70 (S): C 172.881 172.881 175.091 -2.210 RESID 70 (S): CA 56.807 56.807 57.316 -0.509 RESID 70 (S): CB 63.403 63.403 62.900 0.503 RESID 70 (S): H 8.402 8.402 8.249 0.153 RESID 73 (P): C 177.762 177.762 177.951 -0.189 RESID 73 (P): CA 63.000 63.000 63.212 -0.211 RESID 73 (P): CB 31.595 31.595 32.103 -0.508 RESID 74 (V): N 119.837 119.837 115.999 3.838 RESID 74 (V): C 177.459 177.459 177.012 0.447 RESID 74 (V): CA 62.384 62.384 64.802 -2.417 RESID 74 (V): CB 32.410 32.410 30.548 1.862 RESID 74 (V): H 8.187 8.187 8.529 -0.342 RESID 75 (G): N 112.072 112.072 107.858 4.214 RESID 75 (G): C 174.507 174.507 174.235 0.272 RESID 75 (G): CA 45.145 45.145 44.951 0.194 RESID 75 (G): H 8.430 8.430 8.043 0.387 RESID 76 (K): N 121.004 121.004 122.161 -1.157 RESID 76 (K): C 177.041 177.041 176.925 0.116 RESID 76 (K): CA 56.142 56.142 57.139 -0.997 RESID 76 (K): CB 32.895 32.895 33.097 -0.202 RESID 76 (K): H 8.207 8.207 7.842 0.365 RESID 77 (A): N 124.982 124.982 122.983 1.999 RESID 77 (A): C 178.111 178.111 176.842 1.269 RESID 77 (A): CA 52.860 52.860 51.849 1.011 RESID 77 (A): CB 18.986 18.986 19.607 -0.621 RESID 77 (A): H 8.431 8.431 7.933 0.498 RESID 81 (D): N 119.416 119.416 119.377 0.039 RESID 81 (D): C 177.906 177.906 176.513 1.393 RESID 81 (D): CA 55.828 55.828 55.973 -0.145 RESID 81 (D): CB 40.359 40.359 41.188 -0.829 RESID 81 (D): H 7.783 7.783 8.399 -0.616 RESID 82 (G): N 107.560 107.560 110.416 -2.856 RESID 82 (G): C 172.007 172.007 171.706 0.301 RESID 82 (G): CA 45.403 45.403 44.807 0.596 RESID 82 (G): H 8.798 8.798 8.130 0.668 RESID 83 (A): N 122.533 122.533 122.642 -0.109 RESID 83 (A): C 177.344 177.344 176.122 1.222 RESID 83 (A): CA 50.920 50.920 51.285 -0.365 RESID 83 (A): CB 19.604 19.604 19.288 0.316 RESID 83 (A): H 9.377 9.377 7.806 1.571 RESID 84 (Y): N 122.717 122.717 125.058 -2.341 RESID 84 (Y): C 175.579 175.579 175.797 -0.218 RESID 84 (Y): CA 57.131 57.131 55.764 1.367 RESID 84 (Y): CB 42.788 42.788 40.697 2.091 RESID 84 (Y): H 9.506 9.506 8.438 1.068 RESID 85 (R): N 116.594 116.594 122.683 -6.089 RESID 85 (R): C 175.587 175.587 175.660 -0.073 RESID 85 (R): CA 55.330 55.330 55.181 0.149 RESID 85 (R): CB 32.676 32.676 30.580 2.096 RESID 85 (R): H 9.170 9.170 8.940 0.230 RESID 86 (I): N 121.076 121.076 118.860 2.216 RESID 86 (I): C 176.096 176.096 174.500 1.596 RESID 86 (I): CA 61.131 61.131 59.698 1.433 RESID 86 (I): CB 38.654 38.654 40.420 -1.766 RESID 86 (I): H 8.816 8.816 8.504 0.312 RESID 87 (K): N 126.301 126.301 125.604 0.697 RESID 87 (K): C 174.688 174.688 174.699 -0.011 RESID 87 (K): CA 54.547 54.547 54.411 0.136 RESID 87 (K): CB 35.732 35.732 36.733 -1.001 RESID 87 (K): H 9.562 9.562 8.782 0.780 RESID 88 (Q): N 121.343 121.343 126.196 -4.853 RESID 88 (Q): C 176.135 176.135 175.029 1.106 RESID 88 (Q): CA 54.389 54.389 53.572 0.817 RESID 88 (Q): CB 32.781 32.781 32.568 0.213 RESID 88 (Q): H 9.180 9.180 8.739 0.441 RESID 89 (K): N 131.180 131.180 127.072 4.108 RESID 89 (K): C 176.300 176.300 176.570 -0.270 RESID 89 (K): CA 57.509 57.509 56.664 0.845 RESID 89 (K): CB 32.282 32.282 32.260 0.022 RESID 89 (K): H 9.184 9.184 7.997 1.187 RESID 90 (G): N 115.574 115.574 112.918 2.656 RESID 90 (G): C 175.100 175.100 176.458 -1.358 RESID 90 (G): CA 44.353 44.353 44.010 0.343 RESID 90 (G): H 7.976 7.976 7.718 0.258 RESID 91 (I): N 120.578 120.578 122.957 -2.379 RESID 91 (I): C 176.607 176.607 177.109 -0.502 RESID 91 (I): CA 58.446 58.446 63.744 -5.298 RESID 91 (I): CB 37.677 37.677 38.123 -0.446 RESID 91 (I): H 8.412 8.412 8.769 -0.357 RESID 92 (L): N 118.690 118.690 116.478 2.212 RESID 92 (L): C 177.453 177.453 176.096 1.357 RESID 92 (L): CA 54.556 54.556 54.169 0.387 RESID 92 (L): CB 41.478 41.478 42.108 -0.629 RESID 92 (L): H 8.300 8.300 8.144 0.156 RESID 93 (G): N 107.203 107.203 107.898 -0.695 RESID 93 (G): C 174.004 174.004 172.387 1.617 RESID 93 (G): CA 44.548 44.548 45.422 -0.874 RESID 93 (G): H 7.405 7.405 7.728 -0.323 RESID 94 (Y): N 120.715 120.715 121.477 -0.762 RESID 94 (Y): C 177.338 177.338 174.801 2.537 RESID 94 (Y): CA 58.629 58.629 57.610 1.019 RESID 94 (Y): CB 40.670 40.670 41.544 -0.874 RESID 94 (Y): H 8.964 8.964 8.190 0.774 RESID 95 (S): N 115.389 115.389 122.008 -6.619 RESID 95 (S): C 174.208 174.208 173.065 1.143 RESID 95 (S): CA 57.526 57.526 57.480 0.046 RESID 95 (S): CB 65.490 65.490 64.331 1.159 RESID 95 (S): H 8.603 8.603 8.879 -0.276 RESID 96 (Q): N 125.159 125.159 125.800 -0.641 RESID 96 (Q): CA 56.214 56.214 55.456 0.758 RESID 96 (Q): CB 28.207 28.207 27.858 0.349 RESID 96 (Q): H 9.368 9.368 9.071 0.297 RESID 97 (I): N 119.920 119.920 119.056 0.864 RESID 97 (I): C 175.406 175.406 175.428 -0.022 RESID 97 (I): CA 60.743 60.743 60.724 0.019 RESID 97 (I): CB 38.883 38.883 40.190 -1.307 RESID 97 (I): H 8.646 8.646 8.821 -0.175 RESID 98 (G): N 107.772 107.772 107.565 0.207 RESID 98 (G): C 171.754 171.754 172.523 -0.769 RESID 98 (G): CA 46.304 46.304 43.399 2.905 RESID 98 (G): H 7.696 7.696 7.831 -0.135 RESID 99 (A): N 123.594 123.594 121.873 1.721 RESID 99 (A): C 176.061 176.061 176.025 0.036 RESID 99 (A): CA 50.975 50.975 50.697 0.279 RESID 99 (A): CB 23.502 23.502 22.100 1.402 RESID 99 (A): H 9.138 9.138 8.213 0.925 RESID 100 (G): N 104.159 104.159 111.020 -6.861 RESID 100 (G): C 173.928 173.928 172.938 0.990 RESID 100 (G): CA 46.905 46.905 44.358 2.547 RESID 100 (G): H 8.789 8.789 8.958 -0.169 RESID 101 (V): N 115.725 115.725 123.557 -7.832 RESID 101 (V): C 175.575 175.575 174.369 1.206 RESID 101 (V): CA 59.960 59.960 59.779 0.181 RESID 101 (V): CB 36.539 36.539 31.590 4.949 RESID 101 (V): H 8.390 8.390 7.914 0.476 RESID 102 (Y): N 134.432 134.432 130.188 4.244 RESID 102 (Y): C 175.713 175.713 173.863 1.850 RESID 102 (Y): CA 57.449 57.449 56.920 0.529 RESID 102 (Y): CB 41.243 41.243 40.560 0.683 RESID 102 (Y): H 10.090 10.090 8.548 1.542 RESID 103 (K): N 127.768 127.768 128.285 -0.517 RESID 103 (K): C 175.474 175.474 175.361 0.113 RESID 103 (K): CA 56.447 56.447 55.127 1.320 RESID 103 (K): CB 36.408 36.408 35.459 0.949 RESID 103 (K): H 8.975 8.975 8.578 0.397 RESID 104 (E): N 126.073 126.073 125.017 1.056 RESID 104 (E): C 177.314 177.314 176.068 1.246 RESID 104 (E): CA 56.763 56.763 57.379 -0.616 RESID 104 (E): CB 27.964 27.964 28.056 -0.092 RESID 104 (E): H 9.303 9.303 8.977 0.326 RESID 105 (G): N 104.651 104.651 104.758 -0.107 RESID 105 (G): C 174.420 174.420 173.439 0.981 RESID 105 (G): CA 45.847 45.847 45.566 0.281 RESID 105 (G): H 8.586 8.586 8.336 0.250 RESID 106 (T): N 117.019 117.019 115.910 1.109 RESID 106 (T): C 172.846 172.846 172.254 0.592 RESID 106 (T): CA 60.955 60.955 61.464 -0.509 RESID 106 (T): CB 71.878 71.878 70.460 1.418 RESID 106 (T): H 7.478 7.478 6.904 0.574 RESID 107 (F): N 126.127 126.127 128.515 -2.388 RESID 107 (F): C 173.267 173.267 173.259 0.008 RESID 107 (F): CA 57.375 57.375 56.442 0.933 RESID 107 (F): CB 40.046 40.046 40.385 -0.339 RESID 107 (F): H 9.007 9.007 9.091 -0.084 RESID 108 (H): N 126.799 126.799 129.240 -2.441 RESID 108 (H): C 174.178 174.178 174.397 -0.219 RESID 108 (H): CA 55.778 55.778 55.898 -0.120 RESID 108 (H): CB 30.587 30.587 30.235 0.351 RESID 108 (H): H 7.972 7.972 8.448 -0.476 RESID 109 (T): N 116.641 116.641 117.028 -0.387 RESID 109 (T): C 173.754 173.754 172.676 1.078 RESID 109 (T): CA 60.602 60.602 59.449 1.153 RESID 109 (T): CB 67.918 67.918 70.184 -2.266 RESID 109 (T): H 8.946 8.946 8.842 0.104 RESID 110 (M): N 116.709 116.709 118.300 -1.591 RESID 110 (M): C 177.998 177.998 174.734 3.264 RESID 110 (M): CA 55.200 55.200 55.067 0.133 RESID 110 (M): CB 33.671 33.671 36.308 -2.637 RESID 110 (M): H 8.638 8.638 8.319 0.319 RESID 111 (W): N 125.294 125.294 122.643 2.651 RESID 111 (W): C 178.725 178.725 177.992 0.733 RESID 111 (W): CA 61.379 61.379 60.205 1.174 RESID 111 (W): CB 27.279 27.279 30.677 -3.398 RESID 111 (W): H 7.426 7.426 8.530 -1.104 RESID 112 (H): N 111.409 111.409 116.631 -5.222 RESID 112 (H): C 175.936 175.936 176.852 -0.916 RESID 112 (H): CA 58.899 58.899 58.706 0.193 RESID 112 (H): CB 28.972 28.972 29.839 -0.867 RESID 112 (H): H 9.145 9.145 8.356 0.789 RESID 113 (V): N 119.200 119.200 113.617 5.583 RESID 113 (V): C 176.295 176.295 175.156 1.139 RESID 113 (V): CA 65.278 65.278 62.588 2.690 RESID 113 (V): CB 30.980 30.980 32.008 -1.028 RESID 113 (V): H 7.044 7.044 7.516 -0.472 RESID 114 (T): N 100.665 100.665 112.722 -12.057 RESID 114 (T): CA 60.972 60.972 62.548 -1.576 RESID 114 (T): CB 69.811 69.811 70.931 -1.120 RESID 114 (T): H 6.258 6.258 7.124 -0.866 RESID 115 (R): N 120.963 120.963 124.482 -3.519 RESID 115 (R): C 176.193 176.193 176.022 0.171 RESID 115 (R): CA 56.335 56.335 55.527 0.808 RESID 115 (R): CB 31.507 31.507 29.417 2.090 RESID 115 (R): H 8.904 8.904 8.582 0.322 RESID 116 (G): N 100.910 100.910 107.466 -6.556 RESID 116 (G): C 173.731 173.731 173.440 0.291 RESID 116 (G): CA 44.962 44.962 44.352 0.610 RESID 116 (G): H 6.809 6.809 7.443 -0.634 RESID 117 (A): N 120.615 120.615 122.064 -1.449 RESID 117 (A): C 178.516 178.516 175.398 3.118 RESID 117 (A): CA 52.264 52.264 50.731 1.532 RESID 117 (A): CB 19.398 19.398 21.246 -1.848 RESID 117 (A): H 7.333 7.333 7.574 -0.241 RESID 118 (V): N 120.310 120.310 119.030 1.280 RESID 118 (V): C 174.718 174.718 174.269 0.449 RESID 118 (V): CA 58.428 58.428 60.444 -2.016 RESID 118 (V): CB 31.917 31.917 34.627 -2.710 RESID 118 (V): H 8.421 8.421 7.961 0.460 RESID 119 (L): N 122.335 122.335 127.062 -4.727 RESID 119 (L): C 176.670 176.670 176.638 0.032 RESID 119 (L): CA 52.937 52.937 53.576 -0.639 RESID 119 (L): CB 44.403 44.403 43.312 1.091 RESID 119 (L): H 7.921 7.921 8.413 -0.492 RESID 120 (M): N 116.682 116.682 112.851 3.831 RESID 120 (M): HA 4.313 4.313 4.806 -0.493 RESID 120 (M): CB 14.262 14.262 35.559 -21.297 RESID 120 (M): H 8.260 8.260 8.834 -0.574 RESID 121 (H): N 119.848 119.848 121.711 -1.863 RESID 121 (H): C 175.263 175.263 175.056 0.207 RESID 121 (H): CA 56.430 56.430 54.493 1.937 RESID 121 (H): CB 32.123 32.123 31.774 0.349 RESID 121 (H): H 8.821 8.821 8.754 0.067 RESID 122 (K): N 128.348 128.348 128.019 0.329 RESID 122 (K): C 177.400 177.400 177.172 0.228 RESID 122 (K): CA 57.092 57.092 57.667 -0.575 RESID 122 (K): CB 29.525 29.525 30.937 -1.412 RESID 122 (K): H 9.511 9.511 8.966 0.545 RESID 123 (G): N 104.334 104.334 112.111 -7.777 RESID 123 (G): C 174.443 174.443 173.968 0.475 RESID 123 (G): CA 45.310 45.310 45.134 0.176 RESID 123 (G): H 8.780 8.780 8.656 0.124 RESID 124 (K): N 121.861 121.861 120.583 1.278 RESID 124 (K): C 175.658 175.658 173.974 1.684 RESID 124 (K): CA 55.025 55.025 55.399 -0.374 RESID 124 (K): CB 33.198 33.198 35.075 -1.877 RESID 124 (K): H 7.884 7.884 8.066 -0.182 RESID 125 (R): N 123.381 123.381 127.847 -4.466 RESID 125 (R): C 177.103 177.103 175.156 1.947 RESID 125 (R): CA 56.187 56.187 55.236 0.952 RESID 125 (R): CB 31.811 31.811 31.746 0.065 RESID 125 (R): H 8.408 8.408 8.539 -0.131 RESID 126 (I): N 125.675 125.675 126.709 -1.034 RESID 126 (I): C 175.636 175.636 174.335 1.301 RESID 126 (I): CA 61.145 61.145 60.239 0.906 RESID 126 (I): CB 39.048 39.048 41.005 -1.957 RESID 126 (I): H 9.392 9.392 8.618 0.774 RESID 127 (E): N 125.106 125.106 127.216 -2.110 RESID 127 (E): C 175.572 175.572 175.004 0.568 RESID 127 (E): CA 54.564 54.564 53.654 0.910 RESID 127 (E): CB 29.392 29.392 29.721 -0.329 RESID 127 (E): H 8.656 8.656 8.544 0.112 RESID 129 (S): C 174.227 174.227 174.057 0.170 RESID 129 (S): CA 59.132 59.132 58.823 0.309 RESID 129 (S): CB 65.312 65.312 65.545 -0.233 RESID 130 (W): N 123.643 123.643 122.851 0.792 RESID 130 (W): C 173.323 173.323 173.641 -0.318 RESID 130 (W): CA 58.046 58.046 57.681 0.365 RESID 130 (W): CB 30.110 30.110 32.987 -2.877 RESID 130 (W): H 7.872 7.872 8.284 -0.412 RESID 131 (A): N 125.303 125.303 128.250 -2.947 RESID 131 (A): C 175.239 175.239 174.685 0.554 RESID 131 (A): CA 51.751 51.751 51.864 -0.113 RESID 131 (A): CB 22.736 22.736 21.564 1.173 RESID 131 (A): H 7.125 7.125 7.658 -0.533 RESID 132 (D): N 117.019 117.019 122.992 -5.973 RESID 132 (D): C 176.939 176.939 175.925 1.014 RESID 132 (D): CA 53.270 53.270 53.423 -0.153 RESID 132 (D): CB 43.930 43.930 43.376 0.554 RESID 132 (D): H 7.478 7.478 9.067 -1.589 RESID 133 (V): N 125.305 125.305 123.190 2.115 RESID 133 (V): C 177.366 177.366 177.098 0.268 RESID 133 (V): CA 65.864 65.864 64.747 1.117 RESID 133 (V): CB 30.649 30.649 31.284 -0.635 RESID 133 (V): H 8.319 8.319 8.103 0.216 RESID 134 (K): N 120.649 120.649 118.636 2.013 RESID 134 (K): C 178.941 178.941 177.993 0.948 RESID 134 (K): CA 59.541 59.541 58.797 0.744 RESID 134 (K): CB 31.672 31.672 31.951 -0.279 RESID 134 (K): H 7.707 7.707 8.109 -0.402 RESID 135 (K): N 115.496 115.496 117.022 -1.526 RESID 135 (K): C 176.980 176.980 174.780 2.200 RESID 135 (K): CA 57.092 57.092 56.538 0.554 RESID 135 (K): CB 33.285 33.285 32.860 0.425 RESID 135 (K): H 7.589 7.589 7.960 -0.371 RESID 136 (D): N 116.809 116.809 117.321 -0.512 RESID 136 (D): C 175.653 175.653 175.138 0.515 RESID 136 (D): CA 54.359 54.359 55.002 -0.643 RESID 136 (D): CB 37.604 37.604 39.645 -2.041 RESID 136 (D): H 7.989 7.989 7.377 0.612 RESID 137 (L): N 117.085 117.085 118.046 -0.961 RESID 137 (L): C 175.118 175.118 174.918 0.200 RESID 137 (L): CA 54.467 54.467 54.242 0.224 RESID 137 (L): CB 46.512 46.512 45.849 0.663 RESID 137 (L): H 7.761 7.761 8.316 -0.555 RESID 138 (I): N 117.920 117.920 121.366 -3.446 RESID 138 (I): C 172.151 172.151 174.382 -2.231 RESID 138 (I): CA 60.392 60.392 60.456 -0.064 RESID 138 (I): CB 41.626 41.626 41.998 -0.372 RESID 138 (I): H 8.631 8.631 8.590 0.041 RESID 139 (S): N 120.911 120.911 119.049 1.862 RESID 139 (S): C 174.585 174.585 172.922 1.663 RESID 139 (S): CA 57.041 57.041 56.558 0.483 RESID 139 (S): CB 67.794 67.794 67.234 0.560 RESID 139 (S): H 10.014 10.014 9.064 0.950 RESID 140 (Y): N 120.343 120.343 121.987 -1.644 RESID 140 (Y): C 176.448 176.448 175.716 0.732 RESID 140 (Y): CA 57.366 57.366 56.834 0.532 RESID 140 (Y): CB 41.005 41.005 42.400 -1.395 RESID 140 (Y): H 9.434 9.434 8.611 0.823 RESID 141 (G): N 112.307 112.307 112.084 0.223 RESID 141 (G): C 173.853 173.853 173.406 0.447 RESID 141 (G): CA 46.067 46.067 44.773 1.294 RESID 141 (G): H 8.438 8.438 8.081 0.357 RESID 142 (G): N 107.578 107.578 106.992 0.586 RESID 142 (G): C 173.376 173.376 172.803 0.573 RESID 142 (G): CA 44.472 44.472 44.794 -0.322 RESID 142 (G): H 7.476 7.476 7.709 -0.233 RESID 143 (G): N 105.755 105.755 106.381 -0.626 RESID 143 (G): C 173.011 173.011 174.395 -1.384 RESID 143 (G): CA 43.928 43.928 43.524 0.404 RESID 143 (G): H 8.367 8.367 8.352 0.015 RESID 144 (W): N 119.398 119.398 121.714 -2.316 RESID 144 (W): C 179.015 179.015 174.409 4.606 RESID 144 (W): CA 59.983 59.983 58.585 1.398 RESID 144 (W): CB 29.717 29.717 29.506 0.211 RESID 144 (W): H 8.013 8.013 7.326 0.687 RESID 145 (K): N 127.239 127.239 123.613 3.626 RESID 145 (K): C 177.583 177.583 174.179 3.404 RESID 145 (K): CA 54.198 54.198 54.745 -0.547 RESID 145 (K): CB 34.922 34.922 34.613 0.309 RESID 145 (K): H 11.388 11.388 7.228 4.160 RESID 146 (L): N 117.331 117.331 120.964 -3.633 RESID 146 (L): C 177.962 177.962 174.570 3.392 RESID 146 (L): CA 55.294 55.294 56.509 -1.215 RESID 146 (L): CB 38.844 38.844 41.297 -2.453 RESID 146 (L): H 5.842 5.842 8.649 -2.807 RESID 147 (E): N 120.679 120.679 121.645 -0.966 RESID 147 (E): C 177.813 177.813 175.391 2.422 RESID 147 (E): CA 56.067 56.067 56.244 -0.177 RESID 147 (E): CB 32.477 32.477 32.002 0.475 RESID 147 (E): H 9.137 9.137 7.737 1.400 RESID 148 (G): N 108.928 108.928 113.623 -4.695 RESID 148 (G): C 173.596 173.596 174.550 -0.954 RESID 148 (G): CA 46.572 46.572 45.178 1.394 RESID 148 (G): H 7.737 7.737 8.604 -0.867 RESID 149 (E): N 125.431 125.431 122.815 2.616 RESID 149 (E): C 176.088 176.088 176.208 -0.120 RESID 149 (E): CA 54.544 54.544 54.255 0.289 RESID 149 (E): CB 32.087 32.087 30.337 1.750 RESID 149 (E): H 8.778 8.778 7.689 1.089 RESID 150 (W): N 129.539 129.539 123.279 6.260 RESID 150 (W): C 175.394 175.394 175.426 -0.032 RESID 150 (W): CA 59.394 59.394 59.272 0.122 RESID 150 (W): CB 27.694 27.694 29.743 -2.049 RESID 150 (W): H 9.492 9.492 8.524 0.968 RESID 151 (K): N 130.080 130.080 126.763 3.317 RESID 151 (K): C 173.707 173.707 174.298 -0.591 RESID 151 (K): CA 53.896 53.896 53.621 0.275 RESID 151 (K): CB 33.185 33.185 35.355 -2.170 RESID 151 (K): H 7.342 7.342 7.444 -0.102 RESID 152 (E): N 121.134 121.134 120.469 0.665 RESID 152 (E): C 177.820 177.820 176.716 1.104 RESID 152 (E): CA 57.624 57.624 57.857 -0.233 RESID 152 (E): CB 28.808 28.808 28.840 -0.032 RESID 152 (E): H 7.520 7.520 8.326 -0.806 RESID 153 (G): N 112.956 112.956 113.736 -0.780 RESID 153 (G): C 174.929 174.929 174.559 0.370 RESID 153 (G): CA 45.126 45.126 44.978 0.148 RESID 153 (G): H 7.877 7.877 8.343 -0.466 RESID 154 (E): N 119.757 119.757 121.681 -1.924 RESID 154 (E): C 178.104 178.104 176.367 1.737 RESID 154 (E): CA 56.330 56.330 55.768 0.562 RESID 154 (E): CB 30.049 30.049 30.870 -0.821 RESID 154 (E): H 7.888 7.888 7.570 0.318 RESID 155 (E): C 176.332 176.332 175.505 0.827 RESID 155 (E): CA 57.259 57.259 55.913 1.346 RESID 155 (E): CB 31.415 31.415 31.430 -0.015 RESID 156 (V): N 109.669 109.669 112.850 -3.181 RESID 156 (V): C 175.639 175.639 173.885 1.754 RESID 156 (V): CA 58.758 58.758 59.655 -0.897 RESID 156 (V): CB 35.717 35.717 34.920 0.797 RESID 156 (V): H 8.815 8.815 8.432 0.383 RESID 157 (Q): N 116.392 116.392 120.086 -3.694 RESID 157 (Q): C 176.745 176.745 174.982 1.763 RESID 157 (Q): CA 53.863 53.863 53.924 -0.061 RESID 157 (Q): CB 29.762 29.762 32.456 -2.694 RESID 157 (Q): H 9.084 9.084 8.436 0.648 RESID 158 (V): N 121.041 121.041 125.121 -4.080 RESID 158 (V): C 175.316 175.316 175.671 -0.355 RESID 158 (V): CA 61.477 61.477 61.303 0.174 RESID 158 (V): CB 31.391 31.391 31.697 -0.306 RESID 158 (V): H 8.896 8.896 8.854 0.042 RESID 159 (L): N 131.624 131.624 131.016 0.608 RESID 159 (L): C 173.643 173.643 175.026 -1.383 RESID 159 (L): CA 53.179 53.179 53.798 -0.619 RESID 159 (L): CB 39.144 39.144 40.186 -1.042 RESID 159 (L): H 8.280 8.280 8.055 0.225 RESID 160 (A): N 123.063 123.063 126.853 -3.790 RESID 160 (A): C 179.069 179.069 176.345 2.724 RESID 160 (A): CA 52.516 52.516 50.388 2.128 RESID 160 (A): CB 16.726 16.726 20.271 -3.545 RESID 160 (A): H 7.798 7.798 8.162 -0.364 RESID 161 (L): N 129.664 129.664 124.959 4.705 RESID 161 (L): C 175.504 175.504 176.671 -1.167 RESID 161 (L): CA 52.168 52.168 54.813 -2.645 RESID 161 (L): CB 38.848 38.848 41.699 -2.851 RESID 161 (L): H 7.838 7.838 8.632 -0.794 RESID 162 (E): N 120.301 120.301 125.061 -4.760 RESID 162 (E): C 176.904 176.904 174.808 2.096 RESID 162 (E): CA 54.846 54.846 52.411 2.435 RESID 162 (E): CB 29.629 29.629 30.510 -0.881 RESID 162 (E): H 7.987 7.987 8.554 -0.567 RESID 163 (P): C 178.600 178.600 177.080 1.520 RESID 163 (P): CA 63.797 63.797 63.943 -0.146 RESID 163 (P): CB 31.636 31.636 31.682 -0.046 RESID 164 (G): N 111.390 111.390 110.735 0.655 RESID 164 (G): C 174.128 174.128 174.158 -0.030 RESID 164 (G): CA 45.905 45.905 45.046 0.859 RESID 164 (G): H 8.890 8.890 8.612 0.278 RESID 165 (K): N 118.153 118.153 119.751 -1.598 RESID 165 (K): C 177.003 177.003 174.754 2.249 RESID 165 (K): CA 53.747 53.747 54.227 -0.480 RESID 165 (K): CB 35.003 35.003 34.976 0.027 RESID 165 (K): H 7.748 7.748 7.968 -0.220 RESID 166 (N): N 120.270 120.270 119.663 0.607 RESID 166 (N): C 174.540 174.540 173.580 0.960 RESID 166 (N): CA 52.401 52.401 51.741 0.660 RESID 166 (N): CB 36.257 36.257 38.610 -2.353 RESID 166 (N): H 8.753 8.753 8.361 0.392 RESID 167 (P): C 175.435 175.435 175.754 -0.319 RESID 167 (P): CA 63.809 63.809 63.776 0.033 RESID 167 (P): CB 31.247 31.247 32.240 -0.993 RESID 168 (R): N 122.982 122.982 125.056 -2.074 RESID 168 (R): C 172.844 172.844 175.647 -2.803 RESID 168 (R): CA 55.388 55.388 54.715 0.673 RESID 168 (R): CB 33.399 33.399 32.275 1.124 RESID 168 (R): H 7.881 7.881 8.420 -0.539 RESID 169 (A): N 126.914 126.914 129.194 -2.280 RESID 169 (A): C 177.504 177.504 176.692 0.812 RESID 169 (A): CA 50.426 50.426 51.011 -0.585 RESID 169 (A): CB 19.823 19.823 19.129 0.694 RESID 169 (A): H 8.492 8.492 8.703 -0.211 RESID 170 (V): N 122.053 122.053 126.457 -4.404 RESID 170 (V): C 174.560 174.560 175.444 -0.884 RESID 170 (V): CA 61.814 61.814 61.687 0.127 RESID 170 (V): CB 33.817 33.817 31.813 2.004 RESID 170 (V): H 8.449 8.449 8.689 -0.240 RESID 171 (Q): N 129.880 129.880 130.014 -0.134 RESID 171 (Q): C 174.334 174.334 174.890 -0.556 RESID 171 (Q): CA 54.400 54.400 55.791 -1.391 RESID 171 (Q): CB 30.968 30.968 29.952 1.016 RESID 171 (Q): H 9.370 9.370 8.462 0.908 RESID 172 (T): N 117.396 117.396 121.777 -4.381 RESID 172 (T): C 171.373 171.373 172.763 -1.390 RESID 172 (T): CA 60.663 60.663 60.403 0.260 RESID 172 (T): CB 70.489 70.489 70.835 -0.346 RESID 172 (T): H 9.106 9.106 8.912 0.194 RESID 173 (K): N 127.433 127.433 124.429 3.004 RESID 173 (K): C 174.147 174.147 175.715 -1.568 RESID 173 (K): CA 53.075 53.075 52.980 0.095 RESID 173 (K): CB 32.211 32.211 31.663 0.548 RESID 173 (K): H 7.956 7.956 8.046 -0.090 RESID 174 (P): C 179.171 179.171 176.619 2.552 RESID 175 (G): N 107.331 107.331 105.579 1.752 RESID 175 (G): C 173.176 173.176 171.895 1.281 RESID 175 (G): CA 43.346 43.346 44.720 -1.374 RESID 175 (G): H 8.669 8.669 8.434 0.235 RESID 176 (L): N 117.403 117.403 115.689 1.714 RESID 176 (L): C 176.252 176.252 174.866 1.386 RESID 176 (L): CA 54.271 54.271 53.268 1.003 RESID 176 (L): CB 46.561 46.561 45.926 0.635 RESID 176 (L): H 8.561 8.561 8.075 0.486 RESID 177 (F): N 119.142 119.142 120.251 -1.109 RESID 177 (F): C 176.576 176.576 175.401 1.175 RESID 177 (F): CA 53.325 53.325 55.150 -1.825 RESID 177 (F): CB 39.220 39.220 39.440 -0.220 RESID 177 (F): H 9.447 9.447 8.548 0.899 RESID 178 (K): N 122.467 122.467 126.443 -3.976 RESID 178 (K): C 177.014 177.014 175.894 1.120 RESID 178 (K): CA 55.933 55.933 55.439 0.494 RESID 178 (K): CB 31.850 31.850 32.966 -1.116 RESID 178 (K): H 9.252 9.252 9.017 0.235 RESID 179 (T): N 115.155 115.155 122.059 -6.904 RESID 179 (T): C 176.117 176.117 175.159 0.958 RESID 179 (T): CA 59.964 59.964 61.231 -1.267 RESID 179 (T): CB 72.252 72.252 70.388 1.864 RESID 179 (T): H 8.049 8.049 8.322 -0.273 RESID 180 (N): C 176.004 176.004 175.157 0.847 RESID 180 (N): CA 55.133 55.133 55.734 -0.601 RESID 180 (N): CB 37.213 37.213 38.172 -0.959 RESID 181 (A): N 122.050 122.050 121.697 0.353 RESID 181 (A): C 177.328 177.328 176.481 0.847 RESID 181 (A): CA 51.689 51.689 52.476 -0.787 RESID 181 (A): CB 19.432 19.432 19.783 -0.351 RESID 181 (A): H 8.341 8.341 7.977 0.364 RESID 182 (G): N 107.872 107.872 109.991 -2.119 RESID 182 (G): C 174.632 174.632 173.803 0.829 RESID 182 (G): CA 44.560 44.560 44.620 -0.060 RESID 182 (G): H 7.488 7.488 8.129 -0.641 RESID 183 (T): N 116.595 116.595 118.619 -2.024 RESID 183 (T): C 175.185 175.185 173.947 1.238 RESID 183 (T): CA 61.589 61.589 59.986 1.603 RESID 183 (T): CB 70.938 70.938 70.038 0.900 RESID 183 (T): H 8.703 8.703 8.237 0.466 RESID 184 (I): N 123.398 123.398 126.486 -3.088 RESID 184 (I): C 175.703 175.703 175.368 0.335 RESID 184 (I): CA 60.054 60.054 60.392 -0.338 RESID 184 (I): CB 42.659 42.659 40.078 2.580 RESID 184 (I): H 9.096 9.096 8.500 0.596 RESID 185 (G): N 111.487 111.487 113.289 -1.802 RESID 185 (G): C 172.577 172.577 172.737 -0.160 RESID 185 (G): CA 46.608 46.608 44.244 2.364 RESID 185 (G): H 9.110 9.110 8.561 0.549 RESID 186 (A): N 123.555 123.555 128.442 -4.887 RESID 186 (A): C 176.406 176.406 174.868 1.538 RESID 186 (A): CA 50.261 50.261 50.471 -0.210 RESID 186 (A): CB 19.975 19.975 21.933 -1.958 RESID 186 (A): H 7.027 7.027 8.415 -1.388 RESID 187 (V): N 116.461 116.461 119.211 -2.750 RESID 187 (V): C 175.719 175.719 174.231 1.488 RESID 187 (V): CA 59.099 59.099 60.084 -0.985 RESID 187 (V): CB 33.105 33.105 33.704 -0.599 RESID 187 (V): H 9.219 9.219 7.915 1.304 RESID 188 (S): N 127.219 127.219 124.021 3.198 RESID 188 (S): C 174.177 174.177 173.141 1.036 RESID 188 (S): CA 54.874 54.874 58.155 -3.281 RESID 188 (S): CB 62.360 62.360 63.393 -1.033 RESID 188 (S): H 9.724 9.724 8.797 0.927 RESID 189 (L): N 118.748 118.748 127.827 -9.079 RESID 189 (L): C 175.673 175.673 174.648 1.025 RESID 189 (L): CA 53.331 53.331 54.053 -0.722 RESID 189 (L): CB 46.549 46.549 45.986 0.562 RESID 189 (L): H 6.944 6.944 8.510 -1.566 RESID 190 (D): N 125.657 125.657 126.205 -0.548 RESID 190 (D): C 174.620 174.620 174.627 -0.007 RESID 190 (D): CA 53.305 53.305 54.407 -1.101 RESID 190 (D): CB 41.768 41.768 41.010 0.758 RESID 190 (D): H 8.769 8.769 8.551 0.218 RESID 191 (F): N 122.948 122.948 122.050 0.898 RESID 191 (F): C 175.199 175.199 174.239 0.960 RESID 191 (F): CA 55.789 55.789 56.361 -0.572 RESID 191 (F): CB 42.202 42.202 43.074 -0.872 RESID 191 (F): H 7.378 7.378 7.949 -0.571 RESID 192 (S): N 114.285 114.285 118.203 -3.918 RESID 192 (S): CA 58.019 58.019 57.174 0.845 RESID 192 (S): CB 63.378 63.378 62.040 1.338 RESID 192 (S): H 9.366 9.366 7.571 1.795 RESID 194 (G): C 176.915 176.915 172.803 4.112 RESID 194 (G): CA 45.261 45.261 44.073 1.188 RESID 195 (T): N 119.714 119.714 110.727 8.987 RESID 195 (T): C 175.659 175.659 174.630 1.029 RESID 195 (T): CA 64.790 64.790 60.348 4.442 RESID 195 (T): CB 69.236 69.236 71.028 -1.792 RESID 195 (T): H 12.200 12.200 7.606 4.594 RESID 196 (S): N 130.630 130.630 121.056 9.574 RESID 196 (S): C 172.867 172.867 175.578 -2.711 RESID 196 (S): CA 59.657 59.657 60.443 -0.786 RESID 196 (S): CB 68.024 68.024 62.281 5.743 RESID 196 (S): H 13.087 13.087 9.024 4.063 RESID 197 (G): N 112.205 112.205 113.887 -1.682 RESID 197 (G): C 173.096 173.096 174.382 -1.286 RESID 197 (G): CA 44.597 44.597 45.061 -0.464 RESID 197 (G): H 10.195 10.195 8.535 1.660 RESID 198 (S): N 115.961 115.961 119.603 -3.642 RESID 198 (S): CA 59.973 59.973 58.151 1.822 RESID 198 (S): CB 61.772 61.772 63.032 -1.260 RESID 198 (S): H 8.504 8.504 7.950 0.554 RESID 199 (P): C 174.036 174.036 175.872 -1.836 RESID 199 (P): CA 63.142 63.142 62.448 0.694 RESID 199 (P): CB 32.279 32.279 32.752 -0.473 RESID 200 (I): N 119.711 119.711 117.238 2.473 RESID 200 (I): C 176.606 176.606 175.040 1.566 RESID 200 (I): CA 60.377 60.377 59.742 0.635 RESID 200 (I): CB 37.704 37.704 38.462 -0.758 RESID 200 (I): H 8.400 8.400 7.999 0.401 RESID 201 (I): N 125.963 125.963 120.019 5.944 RESID 201 (I): C 176.163 176.163 173.969 2.194 RESID 201 (I): CA 60.409 60.409 58.611 1.798 RESID 201 (I): CB 42.245 42.245 42.062 0.182 RESID 201 (I): H 9.846 9.846 8.664 1.182 RESID 202 (D): N 122.065 122.065 121.337 0.728 RESID 202 (D): C 178.997 178.997 177.059 1.938 RESID 202 (D): CA 52.213 52.213 53.126 -0.913 RESID 202 (D): CB 42.720 42.720 43.276 -0.556 RESID 202 (D): H 8.865 8.865 7.988 0.877 RESID 203 (K): N 115.843 115.843 120.389 -4.546 RESID 203 (K): C 178.991 178.991 177.445 1.546 RESID 203 (K): CA 57.952 57.952 58.110 -0.158 RESID 203 (K): CB 31.282 31.282 30.906 0.376 RESID 203 (K): H 7.980 7.980 8.398 -0.418 RESID 204 (K): N 118.160 118.160 118.664 -0.504 RESID 204 (K): C 177.772 177.772 177.176 0.596 RESID 204 (K): CA 55.695 55.695 56.550 -0.855 RESID 204 (K): CB 31.283 31.283 32.716 -1.433 RESID 204 (K): H 7.784 7.784 7.793 -0.009 RESID 205 (G): N 109.443 109.443 106.626 2.817 RESID 205 (G): C 174.581 174.581 172.185 2.396 RESID 205 (G): CA 45.755 45.755 45.623 0.132 RESID 205 (G): H 8.726 8.726 8.030 0.696 RESID 206 (K): N 119.625 119.625 115.395 4.230 RESID 206 (K): C 176.298 176.298 174.865 1.433 RESID 206 (K): CA 54.207 54.207 54.885 -0.678 RESID 206 (K): CB 31.130 31.130 35.714 -4.584 RESID 206 (K): H 8.510 8.510 7.317 1.193 RESID 207 (V): N 123.120 123.120 119.778 3.342 RESID 207 (V): C 177.560 177.560 175.158 2.402 RESID 207 (V): CA 62.691 62.691 64.386 -1.695 RESID 207 (V): CB 30.300 30.300 33.870 -3.570 RESID 207 (V): H 9.106 9.106 9.063 0.043 RESID 208 (V): N 120.501 120.501 120.675 -0.174 RESID 208 (V): C 175.408 175.408 176.654 -1.246 RESID 208 (V): CA 60.500 60.500 64.566 -4.066 RESID 208 (V): CB 30.010 30.010 32.823 -2.813 RESID 208 (V): H 9.038 9.038 8.102 0.936 RESID 209 (G): N 104.406 104.406 106.580 -2.174 RESID 209 (G): C 170.504 170.504 172.635 -2.131 RESID 209 (G): CA 45.074 45.074 44.901 0.173 RESID 209 (G): H 7.552 7.552 7.849 -0.297 RESID 210 (L): N 116.749 116.749 117.726 -0.977 RESID 210 (L): C 176.866 176.866 174.668 2.198 RESID 210 (L): CA 53.477 53.477 53.290 0.187 RESID 210 (L): CB 44.237 44.237 45.377 -1.140 RESID 210 (L): H 9.315 9.315 8.318 0.997 RESID 211 (Y): N 121.034 121.034 119.632 1.402 RESID 211 (Y): C 175.398 175.398 175.528 -0.130 RESID 211 (Y): CA 58.441 58.441 57.180 1.261 RESID 211 (Y): CB 41.028 41.028 39.085 1.943 RESID 211 (Y): H 8.805 8.805 8.332 0.473 RESID 212 (G): N 112.831 112.831 111.432 1.399 RESID 212 (G): C 172.822 172.822 173.389 -0.567 RESID 212 (G): CA 46.525 46.525 43.435 3.090 RESID 212 (G): H 8.115 8.115 8.117 -0.002 RESID 213 (N): N 122.619 122.619 118.337 4.282 RESID 213 (N): C 174.870 174.870 174.147 0.723 RESID 213 (N): CA 52.940 52.940 52.618 0.322 RESID 213 (N): CB 40.948 40.948 36.218 4.729 RESID 213 (N): H 9.511 9.511 8.439 1.072 RESID 214 (G): N 112.816 112.816 109.045 3.771 RESID 214 (G): C 172.019 172.019 172.361 -0.342 RESID 214 (G): CA 46.870 46.870 44.032 2.838 RESID 214 (G): H 7.869 7.869 7.659 0.210 RESID 215 (V): N 111.633 111.633 115.579 -3.946 RESID 215 (V): C 172.625 172.625 173.913 -1.288 RESID 215 (V): CA 58.982 58.982 60.744 -1.762 RESID 215 (V): CB 35.635 35.635 36.426 -0.791 RESID 215 (V): H 8.410 8.410 7.917 0.493 RESID 216 (V): N 118.114 118.114 120.185 -2.071 RESID 216 (V): C 178.148 178.148 175.487 2.661 RESID 216 (V): CA 60.523 60.523 62.047 -1.524 RESID 216 (V): CB 32.628 32.628 30.206 2.422 RESID 216 (V): H 7.798 7.798 8.179 -0.381 RESID 217 (T): N 117.850 117.850 120.389 -2.539 RESID 217 (T): C 177.924 177.924 174.311 3.613 RESID 217 (T): CA 61.389 61.389 60.790 0.599 RESID 217 (T): CB 70.852 70.852 70.376 0.476 RESID 217 (T): H 8.992 8.992 8.397 0.595 RESID 219 (S): N 111.213 111.213 117.086 -5.873 RESID 219 (S): C 175.554 175.554 174.239 1.315 RESID 219 (S): CA 58.476 58.476 59.254 -0.778 RESID 219 (S): CB 63.385 63.385 62.500 0.885 RESID 219 (S): H 7.938 7.938 8.910 -0.972 RESID 220 (G): N 110.719 110.719 107.689 3.030 RESID 220 (G): C 174.196 174.196 173.727 0.469 RESID 220 (G): CA 44.906 44.906 45.491 -0.585 RESID 220 (G): H 8.123 8.123 8.270 -0.147 RESID 221 (A): N 123.931 123.931 122.537 1.394 RESID 221 (A): C 176.548 176.548 176.286 0.262 RESID 221 (A): CA 51.770 51.770 50.435 1.335 RESID 221 (A): CB 18.488 18.488 20.491 -2.003 RESID 221 (A): H 7.268 7.268 7.584 -0.316 RESID 222 (Y): N 122.796 122.796 128.483 -5.687 RESID 222 (Y): C 175.036 175.036 174.871 0.165 RESID 222 (Y): CA 58.043 58.043 58.977 -0.934 RESID 222 (Y): CB 39.754 39.754 38.363 1.391 RESID 222 (Y): H 8.162 8.162 8.347 -0.185 RESID 223 (V): N 125.985 125.985 129.907 -3.922 RESID 223 (V): C 175.171 175.171 174.758 0.413 RESID 223 (V): CA 60.198 60.198 62.100 -1.903 RESID 223 (V): CB 33.258 33.258 33.925 -0.666 RESID 223 (V): H 7.957 7.957 8.441 -0.484 RESID 224 (S): N 117.035 117.035 119.209 -2.174 RESID 224 (S): C 176.078 176.078 173.296 2.782 RESID 224 (S): CA 55.947 55.947 56.982 -1.035 RESID 224 (S): CB 66.563 66.563 66.061 0.502 RESID 224 (S): H 8.507 8.507 8.321 0.186 RESID 225 (A): N 129.675 129.675 126.205 3.470 RESID 225 (A): C 180.182 180.182 177.079 3.103 RESID 225 (A): CA 53.348 53.348 51.355 1.993 RESID 225 (A): CB 18.736 18.736 19.823 -1.087 RESID 225 (A): H 9.539 9.539 8.657 0.882 RESID 226 (I): N 122.435 122.435 120.780 1.655 RESID 226 (I): C 174.938 174.938 174.830 0.108 RESID 226 (I): CA 62.123 62.123 61.181 0.942 RESID 226 (I): CB 35.317 35.317 37.711 -2.394 RESID 226 (I): H 7.868 7.868 8.686 -0.818 RESID 227 (A): N 130.323 130.323 131.994 -1.671 RESID 227 (A): C 175.445 175.445 176.232 -0.787 RESID 227 (A): CA 53.407 53.407 50.563 2.844 RESID 227 (A): CB 20.555 20.555 19.904 0.651 RESID 227 (A): H 7.464 7.464 8.548 -1.084 RESID 228 (Q): N 124.539 124.539 123.555 0.984 RESID 228 (Q): C 174.675 174.675 176.237 -1.562 RESID 228 (Q): CA 53.260 53.260 53.622 -0.362 RESID 228 (Q): CB 33.316 33.316 30.915 2.401 RESID 228 (Q): H 8.308 8.308 8.586 -0.278 RESID 229 (T): N 118.345 118.345 113.024 5.321 RESID 229 (T): C 172.612 172.612 174.063 -1.451 RESID 229 (T): CA 59.803 59.803 61.060 -1.257 RESID 229 (T): CB 70.192 70.192 71.190 -0.998 RESID 229 (T): H 8.040 8.040 8.186 -0.146 RESID 230 (E): N 121.363 121.363 127.149 -5.786 RESID 230 (E): C 176.736 176.736 176.117 0.619 RESID 230 (E): CA 57.048 57.048 54.724 2.324 RESID 230 (E): CB 29.811 29.811 29.763 0.048 RESID 230 (E): H 7.787 7.787 8.891 -1.104 RESID 231 (K): N 122.827 122.827 119.679 3.148 RESID 231 (K): C 177.532 177.532 175.802 1.730 RESID 231 (K): CA 56.806 56.806 56.738 0.068 RESID 231 (K): CB 32.285 32.285 31.575 0.710 RESID 231 (K): H 8.340 8.340 7.998 0.342 RESID 232 (S): N 120.023 120.023 120.658 -0.635 RESID 232 (S): C 175.224 175.224 175.572 -0.348 RESID 232 (S): CA 58.221 58.221 59.078 -0.857 RESID 232 (S): CB 63.872 63.872 61.562 2.309 RESID 232 (S): H 8.784 8.784 8.363 0.421 RESID 233 (I): N 123.262 123.262 119.737 3.525 RESID 233 (I): C 176.907 176.907 176.093 0.814 RESID 233 (I): CA 61.030 61.030 62.521 -1.491 RESID 233 (I): CB 38.409 38.409 38.741 -0.332 RESID 233 (I): H 8.299 8.299 7.849 0.450 RESID 234 (E): N 124.479 124.479 119.511 4.968 RESID 234 (E): C 176.583 176.583 174.833 1.750 RESID 234 (E): CA 56.342 56.342 56.151 0.191 RESID 234 (E): CB 30.060 30.060 32.483 -2.422 RESID 234 (E): H 8.386 8.386 7.519 0.867 RESID 235 (D): N 121.753 121.753 121.955 -0.202 RESID 235 (D): C 176.217 176.217 176.501 -0.284 RESID 235 (D): CA 54.345 54.345 54.302 0.043 RESID 235 (D): CB 41.157 41.157 42.335 -1.178 RESID 235 (D): H 8.365 8.365 8.513 -0.148 RESID 236 (N): N 119.728 119.728 120.054 -0.326 RESID 236 (N): C 173.890 173.890 173.432 0.458 RESID 236 (N): CA 51.358 51.358 51.890 -0.532 RESID 236 (N): CB 38.745 38.745 39.491 -0.746 RESID 236 (N): H 8.412 8.412 8.079 0.333 RESID 237 (P): C 177.574 177.574 176.633 0.941 RESID 237 (P): CA 63.402 63.402 63.127 0.275 RESID 237 (P): CB 31.773 31.773 32.072 -0.299 RESID 238 (E): N 120.296 120.296 122.906 -2.610 RESID 238 (E): C 177.073 177.073 177.416 -0.343 RESID 238 (E): CA 56.671 56.671 58.408 -1.737 RESID 238 (E): CB 29.638 29.638 29.954 -0.316 RESID 238 (E): H 8.400 8.400 8.662 -0.262 RESID 239 (I): N 121.545 121.545 116.668 4.877 RESID 239 (I): C 175.973 175.973 175.054 0.919 RESID 239 (I): CA 61.147 61.147 61.852 -0.705 RESID 239 (I): CB 38.523 38.523 39.021 -0.498 RESID 239 (I): H 8.029 8.029 7.715 0.314 N HA C CA CB H RESID 3 (A): 2.437 ----- 1.065 -0.243 -0.371 0.222 RESID 4 (A): -1.790 ----- 1.595 0.383 -0.830 -0.290 RESID 5 (D): 0.907 ----- 1.503 0.712 -0.466 0.296 RESID 6 (L): -1.223 ----- 1.732 -0.293 1.871 0.466 RESID 7 (E): -2.666 ----- 1.265 0.946 0.152 0.345 RESID 8 (L): -9.630 ----- 2.994 -1.128 1.352 -0.028 RESID 9 (E): -0.972 ----- 0.654 0.979 0.583 0.100 RESID 10 (R): 7.117 ----- 0.467 2.080 -2.400 0.679 RESID 11 (A): 3.511 ----- 1.173 -0.059 1.323 0.398 RESID 12 (A): -3.328 ----- 1.284 0.035 2.767 -0.202 RESID 13 (D): 0.883 ----- 0.289 -0.189 -0.118 0.159 RESID 14 (V): 1.172 ----- -0.092 0.351 0.071 0.305 RESID 15 (K): -1.962 ----- -0.854 -0.947 -2.113 -0.675 RESID 16 (W): -3.901 ----- 1.093 -0.971 -0.592 0.044 RESID 17 (E): 4.247 ----- 0.784 -0.377 -0.683 1.127 RESID 18 (D): 6.858 ----- 0.552 1.426 0.833 0.323 RESID 19 (Q): -0.327 ----- 0.824 0.197 1.030 0.911 RESID 20 (A): -1.093 ----- 0.357 0.044 0.944 -0.211 RESID 21 (E): -3.958 ----- -0.599 1.873 0.951 -0.239 RESID 22 (I): -4.867 ----- 1.725 -2.026 1.455 -0.280 RESID 23 (S): -2.561 ----- 5.363 0.262 -1.117 0.356 RESID 24 (G): -0.254 ----- -0.048 0.181 ----- 0.189 RESID 25 (S): -0.649 ----- -0.995 -1.366 2.426 -0.907 RESID 26 (S): -5.080 ----- -1.405 -2.823 -0.660 0.710 RESID 27 (P): ----- ----- -1.281 0.360 -0.038 ----- RESID 28 (I): -1.439 ----- 0.311 -0.616 1.934 -0.265 RESID 29 (L): -1.201 ----- 0.857 -0.492 1.640 0.645 RESID 30 (S): 3.508 ----- ----- 0.845 -0.129 0.487 RESID 31 (I): -7.818 ----- 0.857 -1.500 1.961 0.100 RESID 32 (T): -2.540 ----- -0.470 -0.061 1.943 0.281 RESID 33 (I): -4.499 ----- 1.266 -0.667 1.436 0.113 RESID 34 (S): 0.481 ----- 2.595 1.575 -1.437 0.518 RESID 35 (E): -1.555 ----- 0.342 1.607 0.614 -0.256 RESID 36 (D): -0.025 ----- 0.332 -3.396 0.897 -0.743 RESID 37 (G): -0.685 ----- 0.816 1.508 ----- -0.181 RESID 38 (S): 1.061 ----- 1.765 1.540 -0.545 0.122 RESID 39 (M): 6.710 ----- 1.901 0.887 -1.895 0.905 RESID 40 (S): 0.387 ----- 1.189 0.087 0.021 -0.522 RESID 41 (I): 3.981 ----- 0.713 2.579 -1.428 0.068 RESID 42 (K): 2.679 ----- 1.426 0.151 2.114 0.101 RESID 46 (E): ----- ----- ----- ----- ----- -0.304 RESID 47 (E): -1.900 ----- 1.914 0.862 -1.420 -0.091 RESID 48 (Q): 2.408 ----- 2.694 0.266 -2.510 0.200 RESID 49 (T): -3.051 ----- 1.480 0.388 0.151 -0.077 RESID 50 (L): -1.109 ----- 3.458 1.534 -1.562 0.203 RESID 51 (G): 1.995 ----- 0.873 -0.274 ----- 0.068 RESID 54 (G): ----- ----- 2.562 0.327 ----- ----- RESID 55 (S): -0.337 ----- 0.367 -0.937 1.093 -0.099 RESID 56 (G): -4.333 ----- 1.025 0.645 ----- 0.239 RESID 59 (G): ----- ----- 0.068 0.629 ----- ----- RESID 60 (E): -0.379 ----- 0.420 0.160 -0.153 0.650 RESID 61 (F): 3.528 ----- 1.031 0.043 0.936 0.393 RESID 62 (A): -1.994 ----- 0.795 1.546 1.710 -0.402 RESID 63 (G): -2.723 ----- 0.626 -1.080 ----- -0.303 RESID 64 (V): -3.821 ----- 1.506 0.895 1.527 -0.306 RESID 65 (L): 8.142 ----- 2.139 -0.787 0.280 0.405 RESID 66 (W): 1.801 ----- 1.171 0.435 -1.771 -0.287 RESID 67 (D): -4.855 ----- 2.508 -0.652 -0.676 -0.687 RESID 68 (V): 2.282 ----- 2.121 2.376 -2.686 0.367 RESID 69 (P): ----- ----- 1.327 -0.622 -0.118 ----- RESID 70 (S): -1.302 ----- -2.210 -0.509 0.503 0.153 RESID 73 (P): ----- ----- -0.189 -0.211 -0.508 ----- RESID 74 (V): 3.838 ----- 0.447 -2.417 1.862 -0.342 RESID 75 (G): 4.214 ----- 0.272 0.194 ----- 0.387 RESID 76 (K): -1.157 ----- 0.116 -0.997 -0.202 0.365 RESID 77 (A): 1.999 ----- 1.269 1.011 -0.621 0.498 RESID 81 (D): 0.039 ----- 1.393 -0.145 -0.829 -0.616 RESID 82 (G): -2.856 ----- 0.301 0.596 ----- 0.668 RESID 83 (A): -0.109 ----- 1.222 -0.365 0.316 1.571 RESID 84 (Y): -2.341 ----- -0.218 1.367 2.091 1.068 RESID 85 (R): -6.089 ----- -0.073 0.149 2.096 0.230 RESID 86 (I): 2.216 ----- 1.596 1.433 -1.766 0.312 RESID 87 (K): 0.697 ----- -0.011 0.136 -1.001 0.780 RESID 88 (Q): -4.853 ----- 1.106 0.817 0.213 0.441 RESID 89 (K): 4.108 ----- -0.270 0.845 0.022 1.187 RESID 90 (G): 2.656 ----- -1.358 0.343 ----- 0.258 RESID 91 (I): -2.379 ----- -0.502 -5.298 -0.446 -0.357 RESID 92 (L): 2.212 ----- 1.357 0.387 -0.629 0.156 RESID 93 (G): -0.695 ----- 1.617 -0.874 ----- -0.323 RESID 94 (Y): -0.762 ----- 2.537 1.019 -0.874 0.774 RESID 95 (S): -6.619 ----- 1.143 0.046 1.159 -0.276 RESID 96 (Q): -0.641 ----- ----- 0.758 0.349 0.297 RESID 97 (I): 0.864 ----- -0.022 0.019 -1.307 -0.175 RESID 98 (G): 0.207 ----- -0.769 2.905 ----- -0.135 RESID 99 (A): 1.721 ----- 0.036 0.279 1.402 0.925 RESID 100 (G): -6.861 ----- 0.990 2.547 ----- -0.169 RESID 101 (V): -7.832 ----- 1.206 0.181 4.949 0.476 RESID 102 (Y): 4.244 ----- 1.850 0.529 0.683 1.542 RESID 103 (K): -0.517 ----- 0.113 1.320 0.949 0.397 RESID 104 (E): 1.056 ----- 1.246 -0.616 -0.092 0.326 RESID 105 (G): -0.107 ----- 0.981 0.281 ----- 0.250 RESID 106 (T): 1.109 ----- 0.592 -0.509 1.418 0.574 RESID 107 (F): -2.388 ----- 0.008 0.933 -0.339 -0.084 RESID 108 (H): -2.441 ----- -0.219 -0.120 0.351 -0.476 RESID 109 (T): -0.387 ----- 1.078 1.153 -2.266 0.104 RESID 110 (M): -1.591 ----- 3.264 0.133 -2.637 0.319 RESID 111 (W): 2.651 ----- 0.733 1.174 -3.398 -1.104 RESID 112 (H): -5.222 ----- -0.916 0.193 -0.867 0.789 RESID 113 (V): 5.583 ----- 1.139 2.690 -1.028 -0.472 RESID 114 (T): -12.057 ----- ----- -1.576 -1.120 -0.866 RESID 115 (R): -3.519 ----- 0.171 0.808 2.090 0.322 RESID 116 (G): -6.556 ----- 0.291 0.610 ----- -0.634 RESID 117 (A): -1.449 ----- 3.118 1.532 -1.848 -0.241 RESID 118 (V): 1.280 ----- 0.449 -2.016 -2.710 0.460 RESID 119 (L): -4.727 ----- 0.032 -0.639 1.091 -0.492 RESID 120 (M): 3.831 -0.493 ----- ----- -21.297 -0.574 RESID 121 (H): -1.863 ----- 0.207 1.937 0.349 0.067 RESID 122 (K): 0.329 ----- 0.228 -0.575 -1.412 0.545 RESID 123 (G): -7.777 ----- 0.475 0.176 ----- 0.124 RESID 124 (K): 1.278 ----- 1.684 -0.374 -1.877 -0.182 RESID 125 (R): -4.466 ----- 1.947 0.952 0.065 -0.131 RESID 126 (I): -1.034 ----- 1.301 0.906 -1.957 0.774 RESID 127 (E): -2.110 ----- 0.568 0.910 -0.329 0.112 RESID 129 (S): ----- ----- 0.170 0.309 -0.233 ----- RESID 130 (W): 0.792 ----- -0.318 0.365 -2.877 -0.412 RESID 131 (A): -2.947 ----- 0.554 -0.113 1.173 -0.533 RESID 132 (D): -5.973 ----- 1.014 -0.153 0.554 -1.589 RESID 133 (V): 2.115 ----- 0.268 1.117 -0.635 0.216 RESID 134 (K): 2.013 ----- 0.948 0.744 -0.279 -0.402 RESID 135 (K): -1.526 ----- 2.200 0.554 0.425 -0.371 RESID 136 (D): -0.512 ----- 0.515 -0.643 -2.041 0.612 RESID 137 (L): -0.961 ----- 0.200 0.224 0.663 -0.555 RESID 138 (I): -3.446 ----- -2.231 -0.064 -0.372 0.041 RESID 139 (S): 1.862 ----- 1.663 0.483 0.560 0.950 RESID 140 (Y): -1.644 ----- 0.732 0.532 -1.395 0.823 RESID 141 (G): 0.223 ----- 0.447 1.294 ----- 0.357 RESID 142 (G): 0.586 ----- 0.573 -0.322 ----- -0.233 RESID 143 (G): -0.626 ----- -1.384 0.404 ----- 0.015 RESID 144 (W): -2.316 ----- 4.606 1.398 0.211 0.687 RESID 145 (K): 3.626 ----- 3.404 -0.547 0.309 4.160 RESID 146 (L): -3.633 ----- 3.392 -1.215 -2.453 -2.807 RESID 147 (E): -0.966 ----- 2.422 -0.177 0.475 1.400 RESID 148 (G): -4.695 ----- -0.954 1.394 ----- -0.867 RESID 149 (E): 2.616 ----- -0.120 0.289 1.750 1.089 RESID 150 (W): 6.260 ----- -0.032 0.122 -2.049 0.968 RESID 151 (K): 3.317 ----- -0.591 0.275 -2.170 -0.102 RESID 152 (E): 0.665 ----- 1.104 -0.233 -0.032 -0.806 RESID 153 (G): -0.780 ----- 0.370 0.148 ----- -0.466 RESID 154 (E): -1.924 ----- 1.737 0.562 -0.821 0.318 RESID 155 (E): ----- ----- 0.827 1.346 -0.015 ----- RESID 156 (V): -3.181 ----- 1.754 -0.897 0.797 0.383 RESID 157 (Q): -3.694 ----- 1.763 -0.061 -2.694 0.648 RESID 158 (V): -4.080 ----- -0.355 0.174 -0.306 0.042 RESID 159 (L): 0.608 ----- -1.383 -0.619 -1.042 0.225 RESID 160 (A): -3.790 ----- 2.724 2.128 -3.545 -0.364 RESID 161 (L): 4.705 ----- -1.167 -2.645 -2.851 -0.794 RESID 162 (E): -4.760 ----- 2.096 2.435 -0.881 -0.567 RESID 163 (P): ----- ----- 1.520 -0.146 -0.046 ----- RESID 164 (G): 0.655 ----- -0.030 0.859 ----- 0.278 RESID 165 (K): -1.598 ----- 2.249 -0.480 0.027 -0.220 RESID 166 (N): 0.607 ----- 0.960 0.660 -2.353 0.392 RESID 167 (P): ----- ----- -0.319 0.033 -0.993 ----- RESID 168 (R): -2.074 ----- -2.803 0.673 1.124 -0.539 RESID 169 (A): -2.280 ----- 0.812 -0.585 0.694 -0.211 RESID 170 (V): -4.404 ----- -0.884 0.127 2.004 -0.240 RESID 171 (Q): -0.134 ----- -0.556 -1.391 1.016 0.908 RESID 172 (T): -4.381 ----- -1.390 0.260 -0.346 0.194 RESID 173 (K): 3.004 ----- -1.568 0.095 0.548 -0.090 RESID 174 (P): ----- ----- 2.552 ----- ----- ----- RESID 175 (G): 1.752 ----- 1.281 -1.374 ----- 0.235 RESID 176 (L): 1.714 ----- 1.386 1.003 0.635 0.486 RESID 177 (F): -1.109 ----- 1.175 -1.825 -0.220 0.899 RESID 178 (K): -3.976 ----- 1.120 0.494 -1.116 0.235 RESID 179 (T): -6.904 ----- 0.958 -1.267 1.864 -0.273 RESID 180 (N): ----- ----- 0.847 -0.601 -0.959 ----- RESID 181 (A): 0.353 ----- 0.847 -0.787 -0.351 0.364 RESID 182 (G): -2.119 ----- 0.829 -0.060 ----- -0.641 RESID 183 (T): -2.024 ----- 1.238 1.603 0.900 0.466 RESID 184 (I): -3.088 ----- 0.335 -0.338 2.580 0.596 RESID 185 (G): -1.802 ----- -0.160 2.364 ----- 0.549 RESID 186 (A): -4.887 ----- 1.538 -0.210 -1.958 -1.388 RESID 187 (V): -2.750 ----- 1.488 -0.985 -0.599 1.304 RESID 188 (S): 3.198 ----- 1.036 -3.281 -1.033 0.927 RESID 189 (L): -9.079 ----- 1.025 -0.722 0.562 -1.566 RESID 190 (D): -0.548 ----- -0.007 -1.101 0.758 0.218 RESID 191 (F): 0.898 ----- 0.960 -0.572 -0.872 -0.571 RESID 192 (S): -3.918 ----- ----- 0.845 1.338 1.795 RESID 194 (G): ----- ----- 4.112 1.188 ----- ----- RESID 195 (T): 8.987 ----- 1.029 4.442 -1.792 4.594 RESID 196 (S): 9.574 ----- -2.711 -0.786 5.743 4.063 RESID 197 (G): -1.682 ----- -1.286 -0.464 ----- 1.660 RESID 198 (S): -3.642 ----- ----- 1.822 -1.260 0.554 RESID 199 (P): ----- ----- -1.836 0.694 -0.473 ----- RESID 200 (I): 2.473 ----- 1.566 0.635 -0.758 0.401 RESID 201 (I): 5.944 ----- 2.194 1.798 0.182 1.182 RESID 202 (D): 0.728 ----- 1.938 -0.913 -0.556 0.877 RESID 203 (K): -4.546 ----- 1.546 -0.158 0.376 -0.418 RESID 204 (K): -0.504 ----- 0.596 -0.855 -1.433 -0.009 RESID 205 (G): 2.817 ----- 2.396 0.132 ----- 0.696 RESID 206 (K): 4.230 ----- 1.433 -0.678 -4.584 1.193 RESID 207 (V): 3.342 ----- 2.402 -1.695 -3.570 0.043 RESID 208 (V): -0.174 ----- -1.246 -4.066 -2.813 0.936 RESID 209 (G): -2.174 ----- -2.131 0.173 ----- -0.297 RESID 210 (L): -0.977 ----- 2.198 0.187 -1.140 0.997 RESID 211 (Y): 1.402 ----- -0.130 1.261 1.943 0.473 RESID 212 (G): 1.399 ----- -0.567 3.090 ----- -0.002 RESID 213 (N): 4.282 ----- 0.723 0.322 4.729 1.072 RESID 214 (G): 3.771 ----- -0.342 2.838 ----- 0.210 RESID 215 (V): -3.946 ----- -1.288 -1.762 -0.791 0.493 RESID 216 (V): -2.071 ----- 2.661 -1.524 2.422 -0.381 RESID 217 (T): -2.539 ----- 3.613 0.599 0.476 0.595 RESID 219 (S): -5.873 ----- 1.315 -0.778 0.885 -0.972 RESID 220 (G): 3.030 ----- 0.469 -0.585 ----- -0.147 RESID 221 (A): 1.394 ----- 0.262 1.335 -2.003 -0.316 RESID 222 (Y): -5.687 ----- 0.165 -0.934 1.391 -0.185 RESID 223 (V): -3.922 ----- 0.413 -1.903 -0.666 -0.484 RESID 224 (S): -2.174 ----- 2.782 -1.035 0.502 0.186 RESID 225 (A): 3.470 ----- 3.103 1.993 -1.087 0.882 RESID 226 (I): 1.655 ----- 0.108 0.942 -2.394 -0.818 RESID 227 (A): -1.671 ----- -0.787 2.844 0.651 -1.084 RESID 228 (Q): 0.984 ----- -1.562 -0.362 2.401 -0.278 RESID 229 (T): 5.321 ----- -1.451 -1.257 -0.998 -0.146 RESID 230 (E): -5.786 ----- 0.619 2.324 0.048 -1.104 RESID 231 (K): 3.148 ----- 1.730 0.068 0.710 0.342 RESID 232 (S): -0.635 ----- -0.348 -0.857 2.309 0.421 RESID 233 (I): 3.525 ----- 0.814 -1.491 -0.332 0.450 RESID 234 (E): 4.968 ----- 1.750 0.191 -2.422 0.867 RESID 235 (D): -0.202 ----- -0.284 0.043 -1.178 -0.148 RESID 236 (N): -0.326 ----- 0.458 -0.532 -0.746 0.333 RESID 237 (P): ----- ----- 0.941 0.275 -0.299 ----- RESID 238 (E): -2.610 ----- -0.343 -1.737 -0.316 -0.262 RESID 239 (I): 4.877 ----- 0.919 -0.705 -0.498 0.314 DATA CS_STAT_INFO N RMS: 3.575 ppm Count: 207 Average Difference: 0.559 +/- 3.539 ppm DATA CS_STAT_INFO HA RMS: 0.493 ppm Count: 1 Average Difference: 0.493 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.497 ppm Count: 216 Average Difference: -0.765 +/- 1.289 ppm DATA CS_STAT_INFO CA RMS: 1.261 ppm Count: 220 Average Difference: -0.135 +/- 1.257 ppm DATA CS_STAT_INFO CB RMS: 2.199 ppm Count: 189 Average Difference: 0.239 +/- 2.192 ppm DATA CS_STAT_INFO HN RMS: 0.816 ppm Count: 208 Average Difference: -0.181 +/- 0.798 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): C 174.818 174.818 174.132 0.686 RESID 2 (S): CA 58.418 58.418 59.845 -1.427 RESID 2 (S): CB 64.052 64.052 63.502 0.550 RESID 3 (A): N 125.940 125.940 119.809 6.131 RESID 3 (A): C 177.844 177.844 174.962 2.882 RESID 3 (A): CA 52.489 52.489 51.933 0.556 RESID 3 (A): CB 19.149 19.149 20.723 -1.573 RESID 3 (A): H 8.433 8.433 7.390 1.043 RESID 4 (A): N 123.556 123.556 121.212 2.344 RESID 4 (A): C 177.920 177.920 175.960 1.960 RESID 4 (A): CA 52.100 52.100 52.530 -0.430 RESID 4 (A): CB 19.383 19.383 19.295 0.088 RESID 4 (A): H 8.263 8.263 8.617 -0.354 RESID 5 (D): N 120.523 120.523 117.770 2.753 RESID 5 (D): C 176.127 176.127 174.469 1.658 RESID 5 (D): CA 54.679 54.679 54.047 0.632 RESID 5 (D): CB 41.618 41.618 41.716 -0.098 RESID 5 (D): H 8.261 8.261 8.358 -0.097 RESID 6 (L): N 121.097 121.097 121.107 -0.010 RESID 6 (L): C 176.291 176.291 175.517 0.774 RESID 6 (L): CA 54.140 54.140 54.491 -0.351 RESID 6 (L): CB 43.298 43.298 42.507 0.791 RESID 6 (L): H 8.283 8.283 7.343 0.940 RESID 7 (E): N 121.518 121.518 122.891 -1.373 RESID 7 (E): C 176.537 176.537 175.957 0.580 RESID 7 (E): CA 54.411 54.411 54.665 -0.254 RESID 7 (E): CB 33.355 33.355 32.352 1.003 RESID 7 (E): H 9.137 9.137 8.420 0.717 RESID 8 (L): N 117.214 117.214 118.310 -1.096 RESID 8 (L): C 178.166 178.166 175.588 2.578 RESID 8 (L): CA 53.556 53.556 52.845 0.711 RESID 8 (L): CB 44.193 44.193 45.542 -1.349 RESID 8 (L): H 8.295 8.295 8.407 -0.112 RESID 9 (E): N 120.924 120.924 118.128 2.796 RESID 9 (E): C 175.277 175.277 174.445 0.832 RESID 9 (E): CA 55.153 55.153 54.824 0.329 RESID 9 (E): CB 34.328 34.328 34.243 0.085 RESID 9 (E): H 8.667 8.667 8.738 -0.071 RESID 10 (R): N 132.313 132.313 127.299 5.014 RESID 10 (R): C 175.970 175.970 175.665 0.305 RESID 10 (R): CA 59.205 59.205 57.217 1.988 RESID 10 (R): CB 28.592 28.592 30.754 -2.162 RESID 10 (R): H 9.451 9.451 8.456 0.995 RESID 11 (A): N 126.988 126.988 129.694 -2.706 RESID 11 (A): C 177.051 177.051 176.792 0.259 RESID 11 (A): CA 52.299 52.299 53.363 -1.064 RESID 11 (A): CB 23.608 23.608 20.192 3.417 RESID 11 (A): H 9.053 9.053 8.682 0.371 RESID 12 (A): N 116.145 116.145 120.173 -4.028 RESID 12 (A): C 175.963 175.963 174.968 0.995 RESID 12 (A): CA 51.944 51.944 51.614 0.331 RESID 12 (A): CB 22.415 22.415 20.350 2.065 RESID 12 (A): H 7.662 7.662 7.939 -0.277 RESID 13 (D): N 119.698 119.698 118.969 0.729 RESID 13 (D): C 176.304 176.304 175.805 0.499 RESID 13 (D): CA 54.141 54.141 53.666 0.474 RESID 13 (D): CB 41.541 41.541 42.588 -1.047 RESID 13 (D): H 8.554 8.554 8.397 0.157 RESID 14 (V): N 121.604 121.604 119.240 2.364 RESID 14 (V): C 174.782 174.782 174.805 -0.023 RESID 14 (V): CA 63.357 63.357 62.257 1.100 RESID 14 (V): CB 29.899 29.899 30.778 -0.879 RESID 14 (V): H 8.957 8.957 8.461 0.496 RESID 15 (K): N 124.201 124.201 125.051 -0.850 RESID 15 (K): C 173.508 173.508 174.827 -1.319 RESID 15 (K): CA 54.779 54.779 55.924 -1.145 RESID 15 (K): CB 34.011 34.011 36.113 -2.102 RESID 15 (K): H 6.963 6.963 7.627 -0.664 RESID 16 (W): N 123.000 123.000 128.774 -5.774 RESID 16 (W): C 176.334 176.334 174.805 1.529 RESID 16 (W): CA 57.322 57.322 57.735 -0.413 RESID 16 (W): CB 29.141 29.141 29.148 -0.007 RESID 16 (W): H 8.820 8.820 8.553 0.267 RESID 17 (E): N 132.074 132.074 125.303 6.771 RESID 17 (E): C 176.750 176.750 174.650 2.100 RESID 17 (E): CA 54.573 54.573 55.874 -1.301 RESID 17 (E): CB 30.077 30.077 29.514 0.563 RESID 17 (E): H 9.214 9.214 7.839 1.375 RESID 18 (D): N 126.592 126.592 121.506 5.086 RESID 18 (D): C 177.312 177.312 176.515 0.797 RESID 18 (D): CA 56.970 56.970 55.283 1.687 RESID 18 (D): CB 41.184 41.184 41.418 -0.234 RESID 18 (D): H 8.734 8.734 7.874 0.860 RESID 19 (Q): N 117.887 117.887 117.717 0.170 RESID 19 (Q): C 175.210 175.210 174.397 0.813 RESID 19 (Q): CA 55.079 55.079 55.263 -0.184 RESID 19 (Q): CB 27.577 27.577 29.867 -2.290 RESID 19 (Q): H 8.751 8.751 7.915 0.836 RESID 20 (A): N 123.133 123.133 121.915 1.218 RESID 20 (A): C 177.872 177.872 176.588 1.284 RESID 20 (A): CA 51.939 51.939 52.832 -0.893 RESID 20 (A): CB 20.176 20.176 17.372 2.804 RESID 20 (A): H 7.358 7.358 7.657 -0.299 RESID 21 (E): N 121.158 121.158 121.042 0.116 RESID 21 (E): C 174.814 174.814 174.741 0.073 RESID 21 (E): CA 56.439 56.439 54.858 1.581 RESID 21 (E): CB 30.540 30.540 33.335 -2.795 RESID 21 (E): H 8.068 8.068 8.131 -0.063 RESID 22 (I): N 123.532 123.532 124.735 -1.203 RESID 22 (I): C 177.749 177.749 175.946 1.803 RESID 22 (I): CA 59.762 59.762 60.486 -0.724 RESID 22 (I): CB 38.823 38.823 40.262 -1.439 RESID 22 (I): H 8.253 8.253 8.630 -0.377 RESID 23 (S): N 120.415 120.415 119.589 0.826 RESID 23 (S): C 178.931 178.931 173.220 5.711 RESID 23 (S): CA 57.297 57.297 56.882 0.416 RESID 23 (S): CB 65.028 65.028 66.010 -0.982 RESID 23 (S): H 8.826 8.826 9.160 -0.334 RESID 24 (G): N 109.637 109.637 107.989 1.648 RESID 24 (G): C 173.968 173.968 174.183 -0.215 RESID 24 (G): CA 44.986 44.986 44.952 0.034 RESID 24 (G): H 8.344 8.344 8.312 0.032 RESID 25 (S): N 114.322 114.322 118.753 -4.431 RESID 25 (S): C 173.083 173.083 174.900 -1.817 RESID 25 (S): CA 57.817 57.817 60.288 -2.471 RESID 25 (S): CB 64.378 64.378 64.416 -0.038 RESID 25 (S): H 7.512 7.512 8.430 -0.918 RESID 26 (S): N 112.681 112.681 114.098 -1.417 RESID 26 (S): C 172.520 172.520 172.476 0.044 RESID 26 (S): CA 54.532 54.532 54.917 -0.385 RESID 26 (S): CB 63.513 63.513 64.793 -1.280 RESID 26 (S): H 8.390 8.390 7.768 0.622 RESID 27 (P): C 175.326 175.326 176.088 -0.762 RESID 27 (P): CA 62.891 62.891 64.373 -1.482 RESID 27 (P): CB 32.122 32.122 32.451 -0.329 RESID 28 (I): N 117.805 117.805 118.507 -0.702 RESID 28 (I): C 176.830 176.830 174.918 1.912 RESID 28 (I): CA 60.928 60.928 58.613 2.315 RESID 28 (I): CB 38.464 38.464 39.200 -0.736 RESID 28 (I): H 8.068 8.068 7.551 0.517 RESID 29 (L): N 126.813 126.813 129.616 -2.803 RESID 29 (L): C 176.201 176.201 174.851 1.350 RESID 29 (L): CA 53.655 53.655 54.491 -0.836 RESID 29 (L): CB 46.154 46.154 45.812 0.342 RESID 29 (L): H 8.740 8.740 8.711 0.029 RESID 30 (S): N 118.818 118.818 121.423 -2.605 RESID 30 (S): CA 58.364 58.364 58.057 0.307 RESID 30 (S): CB 63.522 63.522 63.712 -0.190 RESID 30 (S): H 8.920 8.920 8.409 0.511 RESID 31 (I): N 119.416 119.416 120.832 -1.416 RESID 31 (I): C 176.112 176.112 175.467 0.645 RESID 31 (I): CA 58.478 58.478 58.952 -0.474 RESID 31 (I): CB 42.961 42.961 40.375 2.586 RESID 31 (I): H 8.291 8.291 6.805 1.486 RESID 32 (T): N 115.858 115.858 119.489 -3.631 RESID 32 (T): C 173.764 173.764 173.612 0.152 RESID 32 (T): CA 60.786 60.786 61.538 -0.752 RESID 32 (T): CB 70.836 70.836 69.243 1.593 RESID 32 (T): H 8.908 8.908 8.130 0.778 RESID 33 (I): N 124.516 124.516 127.716 -3.200 RESID 33 (I): C 177.171 177.171 175.957 1.214 RESID 33 (I): CA 61.153 61.153 60.557 0.596 RESID 33 (I): CB 39.260 39.260 36.786 2.474 RESID 33 (I): H 8.623 8.623 8.844 -0.221 RESID 34 (S): N 123.627 123.627 122.413 1.214 RESID 34 (S): C 176.264 176.264 174.301 1.963 RESID 34 (S): CA 58.294 58.294 56.690 1.604 RESID 34 (S): CB 64.470 64.470 65.276 -0.806 RESID 34 (S): H 8.832 8.832 8.579 0.253 RESID 35 (E): N 119.589 119.589 125.392 -5.803 RESID 35 (E): C 176.550 176.550 175.454 1.096 RESID 35 (E): CA 59.132 59.132 57.862 1.270 RESID 35 (E): CB 28.634 28.634 29.180 -0.546 RESID 35 (E): H 8.838 8.838 9.316 -0.478 RESID 36 (D): N 114.406 114.406 115.037 -0.631 RESID 36 (D): C 177.064 177.064 175.930 1.134 RESID 36 (D): CA 52.677 52.677 55.406 -2.729 RESID 36 (D): CB 39.890 39.890 39.583 0.307 RESID 36 (D): H 7.709 7.709 8.462 -0.753 RESID 37 (G): N 107.447 107.447 106.217 1.230 RESID 37 (G): C 175.396 175.396 174.105 1.291 RESID 37 (G): CA 46.784 46.784 45.827 0.957 RESID 37 (G): H 8.064 8.064 7.754 0.310 RESID 38 (S): N 116.895 116.895 117.633 -0.738 RESID 38 (S): C 174.769 174.769 173.078 1.691 RESID 38 (S): CA 58.731 58.731 57.202 1.529 RESID 38 (S): CB 63.539 63.539 64.419 -0.880 RESID 38 (S): H 8.033 8.033 8.199 -0.166 RESID 39 (M): N 125.939 125.939 119.197 6.742 RESID 39 (M): C 176.098 176.098 174.809 1.289 RESID 39 (M): CA 55.144 55.144 54.389 0.755 RESID 39 (M): CB 34.528 34.528 36.627 -2.099 RESID 39 (M): H 9.170 9.170 8.430 0.740 RESID 40 (S): N 114.565 114.565 116.161 -1.596 RESID 40 (S): C 173.430 173.430 172.366 1.064 RESID 40 (S): CA 57.071 57.071 57.046 0.025 RESID 40 (S): CB 65.778 65.778 65.648 0.130 RESID 40 (S): H 8.443 8.443 8.883 -0.440 RESID 41 (I): N 124.144 124.144 120.694 3.450 RESID 41 (I): C 177.097 177.097 175.947 1.150 RESID 41 (I): CA 62.405 62.405 59.498 2.907 RESID 41 (I): CB 37.829 37.829 39.392 -1.563 RESID 41 (I): H 8.910 8.910 8.377 0.533 RESID 42 (K): N 129.562 129.562 128.365 1.197 RESID 42 (K): C 176.844 176.844 175.938 0.906 RESID 42 (K): CA 57.101 57.101 57.371 -0.270 RESID 42 (K): CB 32.713 32.713 32.480 0.233 RESID 42 (K): H 8.661 8.661 8.555 0.106 RESID 46 (E): H 8.296 8.296 8.469 -0.173 RESID 47 (E): N 122.151 122.151 117.632 4.519 RESID 47 (E): C 177.260 177.260 174.738 2.522 RESID 47 (E): CA 56.772 56.772 57.354 -0.582 RESID 47 (E): CB 29.912 29.912 28.562 1.349 RESID 47 (E): H 8.471 8.471 8.528 -0.057 RESID 48 (Q): N 121.644 121.644 122.624 -0.980 RESID 48 (Q): C 176.917 176.917 173.752 3.165 RESID 48 (Q): CA 55.839 55.839 54.542 1.297 RESID 48 (Q): CB 29.274 29.274 32.885 -3.611 RESID 48 (Q): H 8.486 8.486 8.381 0.105 RESID 49 (T): N 115.991 115.991 115.405 0.586 RESID 49 (T): C 175.373 175.373 173.833 1.540 RESID 49 (T): CA 61.987 61.987 60.821 1.166 RESID 49 (T): CB 69.915 69.915 69.678 0.237 RESID 49 (T): H 8.271 8.271 8.408 -0.137 RESID 50 (L): N 124.864 124.864 122.559 2.305 RESID 50 (L): C 178.744 178.744 177.103 1.641 RESID 50 (L): CA 55.600 55.600 55.007 0.593 RESID 50 (L): CB 41.789 41.789 43.096 -1.306 RESID 50 (L): H 8.387 8.387 8.365 0.022 RESID 51 (G): N 109.791 109.791 108.736 1.055 RESID 51 (G): C 175.578 175.578 175.719 -0.141 RESID 51 (G): CA 45.461 45.461 46.805 -1.344 RESID 51 (G): H 8.442 8.442 8.317 0.125 RESID 54 (G): C 175.240 175.240 173.583 1.657 RESID 54 (G): CA 44.919 44.919 44.258 0.661 RESID 55 (S): N 115.566 115.566 118.615 -3.049 RESID 55 (S): C 176.034 176.034 175.948 0.086 RESID 55 (S): CA 58.579 58.579 57.414 1.165 RESID 55 (S): CB 63.944 63.944 63.180 0.764 RESID 55 (S): H 8.364 8.364 8.346 0.018 RESID 56 (G): N 110.809 110.809 116.546 -5.737 RESID 56 (G): C 175.569 175.569 174.754 0.815 RESID 56 (G): CA 45.599 45.599 45.875 -0.276 RESID 56 (G): H 8.533 8.533 8.787 -0.254 RESID 59 (G): C 174.320 174.320 174.423 -0.103 RESID 59 (G): CA 45.298 45.298 44.888 0.410 RESID 60 (E): N 121.154 121.154 116.782 4.372 RESID 60 (E): C 177.130 177.130 176.318 0.812 RESID 60 (E): CA 56.817 56.817 57.273 -0.455 RESID 60 (E): CB 29.884 29.884 28.480 1.404 RESID 60 (E): H 8.309 8.309 8.524 -0.215 RESID 61 (F): N 120.679 120.679 113.596 7.083 RESID 61 (F): C 176.283 176.283 174.755 1.528 RESID 61 (F): CA 57.649 57.649 59.148 -1.498 RESID 61 (F): CB 39.121 39.121 37.707 1.414 RESID 61 (F): H 8.336 8.336 8.357 -0.021 RESID 62 (A): N 126.042 126.042 120.538 5.504 RESID 62 (A): C 178.416 178.416 176.852 1.564 RESID 62 (A): CA 52.718 52.718 52.950 -0.232 RESID 62 (A): CB 19.000 19.000 19.337 -0.337 RESID 62 (A): H 8.117 8.117 7.666 0.451 RESID 63 (G): N 107.177 107.177 104.671 2.506 RESID 63 (G): C 174.354 174.354 172.729 1.625 RESID 63 (G): CA 45.255 45.255 45.507 -0.252 RESID 63 (G): H 7.633 7.633 7.453 0.180 RESID 64 (V): N 119.038 119.038 119.921 -0.883 RESID 64 (V): C 176.436 176.436 174.693 1.743 RESID 64 (V): CA 62.228 62.228 61.374 0.854 RESID 64 (V): CB 32.332 32.332 33.100 -0.768 RESID 64 (V): H 7.828 7.828 8.088 -0.260 RESID 65 (L): N 125.286 125.286 116.251 9.035 RESID 65 (L): C 177.003 177.003 174.668 2.335 RESID 65 (L): CA 54.757 54.757 53.624 1.133 RESID 65 (L): CB 41.759 41.759 46.367 -4.608 RESID 65 (L): H 8.108 8.108 7.515 0.593 RESID 66 (W): N 121.659 121.659 121.549 0.110 RESID 66 (W): C 176.126 176.126 174.602 1.524 RESID 66 (W): CA 56.961 56.961 55.103 1.858 RESID 66 (W): CB 29.776 29.776 30.087 -0.311 RESID 66 (W): H 7.952 7.952 8.439 -0.487 RESID 67 (D): N 121.666 121.666 123.451 -1.785 RESID 67 (D): C 176.127 176.127 174.613 1.514 RESID 67 (D): CA 54.200 54.200 54.426 -0.226 RESID 67 (D): CB 41.457 41.457 44.724 -3.267 RESID 67 (D): H 8.266 8.266 8.530 -0.264 RESID 68 (V): N 121.036 121.036 117.254 3.782 RESID 68 (V): C 175.255 175.255 173.487 1.768 RESID 68 (V): CA 59.916 59.916 57.986 1.930 RESID 68 (V): CB 32.229 32.229 33.870 -1.641 RESID 68 (V): H 7.954 7.954 8.953 -0.999 RESID 69 (P): C 177.494 177.494 176.149 1.345 RESID 69 (P): CA 63.246 63.246 61.857 1.389 RESID 69 (P): CB 31.634 31.634 29.642 1.992 RESID 70 (S): N 117.420 117.420 120.459 -3.039 RESID 70 (S): C 172.881 172.881 173.818 -0.937 RESID 70 (S): CA 56.807 56.807 56.035 0.772 RESID 70 (S): CB 63.403 63.403 64.012 -0.609 RESID 70 (S): H 8.402 8.402 7.920 0.482 RESID 73 (P): C 177.762 177.762 177.670 0.092 RESID 73 (P): CA 63.000 63.000 61.976 1.024 RESID 73 (P): CB 31.595 31.595 31.440 0.155 RESID 74 (V): N 119.837 119.837 124.974 -5.137 RESID 74 (V): C 177.459 177.459 176.093 1.366 RESID 74 (V): CA 62.384 62.384 64.273 -1.889 RESID 74 (V): CB 32.410 32.410 31.945 0.465 RESID 74 (V): H 8.187 8.187 8.024 0.163 RESID 75 (G): N 112.072 112.072 105.185 6.887 RESID 75 (G): C 174.507 174.507 173.871 0.636 RESID 75 (G): CA 45.145 45.145 44.870 0.275 RESID 75 (G): H 8.430 8.430 7.994 0.436 RESID 76 (K): N 121.004 121.004 116.811 4.193 RESID 76 (K): C 177.041 177.041 175.494 1.547 RESID 76 (K): CA 56.142 56.142 57.226 -1.084 RESID 76 (K): CB 32.895 32.895 30.997 1.898 RESID 76 (K): H 8.207 8.207 7.770 0.437 RESID 77 (A): N 124.982 124.982 120.664 4.318 RESID 77 (A): C 178.111 178.111 176.832 1.279 RESID 77 (A): CA 52.860 52.860 51.637 1.223 RESID 77 (A): CB 18.986 18.986 19.674 -0.688 RESID 77 (A): H 8.431 8.431 7.341 1.090 RESID 81 (D): N 119.416 119.416 120.763 -1.347 RESID 81 (D): C 177.906 177.906 175.530 2.376 RESID 81 (D): CA 55.828 55.828 55.458 0.370 RESID 81 (D): CB 40.359 40.359 39.743 0.616 RESID 81 (D): H 7.783 7.783 8.185 -0.402 RESID 82 (G): N 107.560 107.560 108.186 -0.626 RESID 82 (G): C 172.007 172.007 171.352 0.655 RESID 82 (G): CA 45.403 45.403 45.299 0.104 RESID 82 (G): H 8.798 8.798 8.521 0.277 RESID 83 (A): N 122.533 122.533 122.741 -0.208 RESID 83 (A): C 177.344 177.344 175.629 1.715 RESID 83 (A): CA 50.920 50.920 49.896 1.024 RESID 83 (A): CB 19.604 19.604 21.289 -1.685 RESID 83 (A): H 9.377 9.377 7.731 1.646 RESID 84 (Y): N 122.717 122.717 121.901 0.816 RESID 84 (Y): C 175.579 175.579 175.526 0.053 RESID 84 (Y): CA 57.131 57.131 55.557 1.574 RESID 84 (Y): CB 42.788 42.788 41.699 1.089 RESID 84 (Y): H 9.506 9.506 8.723 0.783 RESID 85 (R): N 116.594 116.594 122.925 -6.331 RESID 85 (R): C 175.587 175.587 175.781 -0.194 RESID 85 (R): CA 55.330 55.330 56.548 -1.218 RESID 85 (R): CB 32.676 32.676 30.396 2.280 RESID 85 (R): H 9.170 9.170 8.836 0.334 RESID 86 (I): N 121.076 121.076 117.967 3.109 RESID 86 (I): C 176.096 176.096 174.022 2.074 RESID 86 (I): CA 61.131 61.131 59.150 1.981 RESID 86 (I): CB 38.654 38.654 41.838 -3.184 RESID 86 (I): H 8.816 8.816 8.728 0.088 RESID 87 (K): N 126.301 126.301 123.868 2.433 RESID 87 (K): C 174.688 174.688 173.873 0.815 RESID 87 (K): CA 54.547 54.547 55.538 -0.991 RESID 87 (K): CB 35.732 35.732 36.773 -1.041 RESID 87 (K): H 9.562 9.562 8.823 0.739 RESID 88 (Q): N 121.343 121.343 124.916 -3.573 RESID 88 (Q): C 176.135 176.135 173.497 2.638 RESID 88 (Q): CA 54.389 54.389 53.998 0.391 RESID 88 (Q): CB 32.781 32.781 33.626 -0.845 RESID 88 (Q): H 9.180 9.180 8.556 0.624 RESID 89 (K): N 131.180 131.180 127.111 4.069 RESID 89 (K): C 176.300 176.300 175.232 1.068 RESID 89 (K): CA 57.509 57.509 55.484 2.025 RESID 89 (K): CB 32.282 32.282 32.043 0.239 RESID 89 (K): H 9.184 9.184 8.350 0.834 RESID 90 (G): N 115.574 115.574 111.208 4.366 RESID 90 (G): C 175.100 175.100 172.981 2.119 RESID 90 (G): CA 44.353 44.353 44.598 -0.245 RESID 90 (G): H 7.976 7.976 8.357 -0.381 RESID 91 (I): N 120.578 120.578 118.129 2.449 RESID 91 (I): C 176.607 176.607 176.557 0.050 RESID 91 (I): CA 58.446 58.446 64.252 -5.806 RESID 91 (I): CB 37.677 37.677 37.403 0.274 RESID 91 (I): H 8.412 8.412 8.719 -0.307 RESID 92 (L): N 118.690 118.690 120.989 -2.299 RESID 92 (L): C 177.453 177.453 177.221 0.232 RESID 92 (L): CA 54.556 54.556 55.119 -0.563 RESID 92 (L): CB 41.478 41.478 44.796 -3.318 RESID 92 (L): H 8.300 8.300 8.136 0.164 RESID 93 (G): N 107.203 107.203 104.699 2.504 RESID 93 (G): C 174.004 174.004 172.105 1.899 RESID 93 (G): CA 44.548 44.548 45.694 -1.147 RESID 93 (G): H 7.405 7.405 7.812 -0.407 RESID 94 (Y): N 120.715 120.715 118.803 1.912 RESID 94 (Y): C 177.338 177.338 175.333 2.005 RESID 94 (Y): CA 58.629 58.629 54.510 4.119 RESID 94 (Y): CB 40.670 40.670 37.152 3.518 RESID 94 (Y): H 8.964 8.964 8.350 0.614 RESID 95 (S): N 115.389 115.389 116.273 -0.884 RESID 95 (S): C 174.208 174.208 173.303 0.905 RESID 95 (S): CA 57.526 57.526 56.240 1.286 RESID 95 (S): CB 65.490 65.490 66.062 -0.572 RESID 95 (S): H 8.603 8.603 8.661 -0.058 RESID 96 (Q): N 125.159 125.159 122.879 2.280 RESID 96 (Q): CA 56.214 56.214 56.824 -0.610 RESID 96 (Q): CB 28.207 28.207 29.242 -1.035 RESID 96 (Q): H 9.368 9.368 8.263 1.105 RESID 97 (I): N 119.920 119.920 118.722 1.198 RESID 97 (I): C 175.406 175.406 174.473 0.933 RESID 97 (I): CA 60.743 60.743 60.766 -0.023 RESID 97 (I): CB 38.883 38.883 40.922 -2.039 RESID 97 (I): H 8.646 8.646 8.752 -0.106 RESID 98 (G): N 107.772 107.772 106.627 1.145 RESID 98 (G): C 171.754 171.754 171.617 0.137 RESID 98 (G): CA 46.304 46.304 45.975 0.329 RESID 98 (G): H 7.696 7.696 7.794 -0.098 RESID 99 (A): N 123.594 123.594 124.823 -1.229 RESID 99 (A): C 176.061 176.061 176.473 -0.412 RESID 99 (A): CA 50.975 50.975 50.006 0.969 RESID 99 (A): CB 23.502 23.502 22.009 1.493 RESID 99 (A): H 9.138 9.138 7.924 1.214 RESID 100 (G): N 104.159 104.159 109.439 -5.280 RESID 100 (G): C 173.928 173.928 172.063 1.865 RESID 100 (G): CA 46.905 46.905 43.753 3.152 RESID 100 (G): H 8.789 8.789 8.517 0.272 RESID 101 (V): N 115.725 115.725 121.694 -5.969 RESID 101 (V): C 175.575 175.575 173.862 1.713 RESID 101 (V): CA 59.960 59.960 61.107 -1.147 RESID 101 (V): CB 36.539 36.539 34.305 2.234 RESID 101 (V): H 8.390 8.390 7.718 0.672 RESID 102 (Y): N 134.432 134.432 129.126 5.306 RESID 102 (Y): C 175.713 175.713 173.316 2.397 RESID 102 (Y): CA 57.449 57.449 55.849 1.600 RESID 102 (Y): CB 41.243 41.243 43.187 -1.944 RESID 102 (Y): H 10.090 10.090 8.768 1.322 RESID 103 (K): N 127.768 127.768 125.126 2.642 RESID 103 (K): C 175.474 175.474 175.471 0.003 RESID 103 (K): CA 56.447 56.447 55.607 0.840 RESID 103 (K): CB 36.408 36.408 35.556 0.853 RESID 103 (K): H 8.975 8.975 8.152 0.823 RESID 104 (E): N 126.073 126.073 121.624 4.449 RESID 104 (E): C 177.314 177.314 176.342 0.972 RESID 104 (E): CA 56.763 56.763 58.550 -1.787 RESID 104 (E): CB 27.964 27.964 28.982 -1.018 RESID 104 (E): H 9.303 9.303 9.135 0.168 RESID 105 (G): N 104.651 104.651 106.030 -1.379 RESID 105 (G): C 174.420 174.420 172.616 1.804 RESID 105 (G): CA 45.847 45.847 45.084 0.763 RESID 105 (G): H 8.586 8.586 8.020 0.566 RESID 106 (T): N 117.019 117.019 117.239 -0.220 RESID 106 (T): C 172.846 172.846 172.293 0.553 RESID 106 (T): CA 60.955 60.955 60.320 0.635 RESID 106 (T): CB 71.878 71.878 70.094 1.784 RESID 106 (T): H 7.478 7.478 7.705 -0.227 RESID 107 (F): N 126.127 126.127 131.363 -5.236 RESID 107 (F): C 173.267 173.267 173.535 -0.268 RESID 107 (F): CA 57.375 57.375 56.663 0.712 RESID 107 (F): CB 40.046 40.046 40.493 -0.447 RESID 107 (F): H 9.007 9.007 9.343 -0.336 RESID 108 (H): N 126.799 126.799 129.169 -2.370 RESID 108 (H): C 174.178 174.178 173.891 0.287 RESID 108 (H): CA 55.778 55.778 54.743 1.035 RESID 108 (H): CB 30.587 30.587 32.865 -2.278 RESID 108 (H): H 7.972 7.972 8.145 -0.173 RESID 109 (T): N 116.641 116.641 118.646 -2.005 RESID 109 (T): C 173.754 173.754 172.781 0.973 RESID 109 (T): CA 60.602 60.602 59.273 1.329 RESID 109 (T): CB 67.918 67.918 70.676 -2.758 RESID 109 (T): H 8.946 8.946 8.496 0.450 RESID 110 (M): N 116.709 116.709 119.553 -2.844 RESID 110 (M): C 177.998 177.998 176.414 1.584 RESID 110 (M): CA 55.200 55.200 54.528 0.672 RESID 110 (M): CB 33.671 33.671 32.194 1.477 RESID 110 (M): H 8.638 8.638 8.705 -0.067 RESID 111 (W): N 125.294 125.294 123.766 1.528 RESID 111 (W): C 178.725 178.725 177.872 0.853 RESID 111 (W): CA 61.379 61.379 60.987 0.392 RESID 111 (W): CB 27.279 27.279 30.626 -3.347 RESID 111 (W): H 7.426 7.426 8.724 -1.298 RESID 112 (H): N 111.409 111.409 118.342 -6.933 RESID 112 (H): C 175.936 175.936 176.342 -0.406 RESID 112 (H): CA 58.899 58.899 58.613 0.286 RESID 112 (H): CB 28.972 28.972 29.160 -0.188 RESID 112 (H): H 9.145 9.145 8.357 0.788 RESID 113 (V): N 119.200 119.200 112.576 6.624 RESID 113 (V): C 176.295 176.295 176.002 0.293 RESID 113 (V): CA 65.278 65.278 62.934 2.344 RESID 113 (V): CB 30.980 30.980 31.592 -0.612 RESID 113 (V): H 7.044 7.044 7.464 -0.420 RESID 114 (T): N 100.665 100.665 112.833 -12.168 RESID 114 (T): CA 60.972 60.972 59.725 1.247 RESID 114 (T): CB 69.811 69.811 69.561 0.250 RESID 114 (T): H 6.258 6.258 7.519 -1.261 RESID 115 (R): N 120.963 120.963 118.913 2.050 RESID 115 (R): C 176.193 176.193 174.783 1.410 RESID 115 (R): CA 56.335 56.335 54.889 1.446 RESID 115 (R): CB 31.507 31.507 31.248 0.258 RESID 115 (R): H 8.904 8.904 8.239 0.665 RESID 116 (G): N 100.910 100.910 107.454 -6.544 RESID 116 (G): C 173.731 173.731 173.656 0.075 RESID 116 (G): CA 44.962 44.962 44.640 0.322 RESID 116 (G): H 6.809 6.809 7.211 -0.402 RESID 117 (A): N 120.615 120.615 122.329 -1.714 RESID 117 (A): C 178.516 178.516 176.038 2.478 RESID 117 (A): CA 52.264 52.264 50.205 2.059 RESID 117 (A): CB 19.398 19.398 21.191 -1.793 RESID 117 (A): H 7.333 7.333 7.373 -0.040 RESID 118 (V): N 120.310 120.310 117.673 2.637 RESID 118 (V): C 174.718 174.718 174.844 -0.126 RESID 118 (V): CA 58.428 58.428 61.107 -2.679 RESID 118 (V): CB 31.917 31.917 33.302 -1.385 RESID 118 (V): H 8.421 8.421 7.792 0.629 RESID 119 (L): N 122.335 122.335 119.555 2.780 RESID 119 (L): C 176.670 176.670 175.541 1.129 RESID 119 (L): CA 52.937 52.937 52.829 0.108 RESID 119 (L): CB 44.403 44.403 45.791 -1.388 RESID 119 (L): H 7.921 7.921 8.209 -0.288 RESID 120 (M): N 116.682 116.682 113.808 2.874 RESID 120 (M): HA 4.313 4.313 5.231 -0.918 RESID 120 (M): CB 14.262 14.262 36.246 -21.984 RESID 120 (M): H 8.260 8.260 8.822 -0.562 RESID 121 (H): N 119.848 119.848 120.063 -0.215 RESID 121 (H): C 175.263 175.263 175.743 -0.480 RESID 121 (H): CA 56.430 56.430 55.422 1.008 RESID 121 (H): CB 32.123 32.123 31.458 0.665 RESID 121 (H): H 8.821 8.821 8.659 0.162 RESID 122 (K): N 128.348 128.348 128.748 -0.400 RESID 122 (K): C 177.400 177.400 176.643 0.757 RESID 122 (K): CA 57.092 57.092 57.998 -0.906 RESID 122 (K): CB 29.525 29.525 29.907 -0.382 RESID 122 (K): H 9.511 9.511 8.594 0.917 RESID 123 (G): N 104.334 104.334 108.251 -3.917 RESID 123 (G): C 174.443 174.443 173.729 0.714 RESID 123 (G): CA 45.310 45.310 44.810 0.499 RESID 123 (G): H 8.780 8.780 8.716 0.064 RESID 124 (K): N 121.861 121.861 124.421 -2.560 RESID 124 (K): C 175.658 175.658 175.257 0.401 RESID 124 (K): CA 55.025 55.025 55.845 -0.820 RESID 124 (K): CB 33.198 33.198 32.942 0.256 RESID 124 (K): H 7.884 7.884 7.964 -0.080 RESID 125 (R): N 123.381 123.381 128.093 -4.712 RESID 125 (R): C 177.103 177.103 175.116 1.987 RESID 125 (R): CA 56.187 56.187 55.125 1.062 RESID 125 (R): CB 31.811 31.811 32.059 -0.248 RESID 125 (R): H 8.408 8.408 8.618 -0.210 RESID 126 (I): N 125.675 125.675 122.076 3.599 RESID 126 (I): C 175.636 175.636 173.214 2.422 RESID 126 (I): CA 61.145 61.145 58.637 2.508 RESID 126 (I): CB 39.048 39.048 42.196 -3.148 RESID 126 (I): H 9.392 9.392 8.757 0.635 RESID 127 (E): N 125.106 125.106 123.994 1.112 RESID 127 (E): C 175.572 175.572 174.131 1.441 RESID 127 (E): CA 54.564 54.564 52.677 1.887 RESID 127 (E): CB 29.392 29.392 29.424 -0.032 RESID 127 (E): H 8.656 8.656 8.278 0.378 RESID 129 (S): C 174.227 174.227 174.391 -0.164 RESID 129 (S): CA 59.132 59.132 59.253 -0.121 RESID 129 (S): CB 65.312 65.312 64.428 0.883 RESID 130 (W): N 123.643 123.643 121.745 1.898 RESID 130 (W): C 173.323 173.323 173.502 -0.179 RESID 130 (W): CA 58.046 58.046 57.761 0.285 RESID 130 (W): CB 30.110 30.110 32.235 -2.125 RESID 130 (W): H 7.872 7.872 8.026 -0.154 RESID 131 (A): N 125.303 125.303 127.821 -2.518 RESID 131 (A): C 175.239 175.239 174.688 0.551 RESID 131 (A): CA 51.751 51.751 51.892 -0.141 RESID 131 (A): CB 22.736 22.736 21.472 1.264 RESID 131 (A): H 7.125 7.125 7.917 -0.792 RESID 132 (D): N 117.019 117.019 124.018 -6.999 RESID 132 (D): C 176.939 176.939 176.178 0.761 RESID 132 (D): CA 53.270 53.270 53.387 -0.117 RESID 132 (D): CB 43.930 43.930 43.730 0.200 RESID 132 (D): H 7.478 7.478 8.788 -1.310 RESID 133 (V): N 125.305 125.305 125.225 0.080 RESID 133 (V): C 177.366 177.366 176.763 0.603 RESID 133 (V): CA 65.864 65.864 64.228 1.636 RESID 133 (V): CB 30.649 30.649 31.181 -0.532 RESID 133 (V): H 8.319 8.319 8.385 -0.066 RESID 134 (K): N 120.649 120.649 120.630 0.019 RESID 134 (K): C 178.941 178.941 177.716 1.225 RESID 134 (K): CA 59.541 59.541 58.734 0.807 RESID 134 (K): CB 31.672 31.672 32.580 -0.908 RESID 134 (K): H 7.707 7.707 7.711 -0.004 RESID 135 (K): N 115.496 115.496 117.860 -2.364 RESID 135 (K): C 176.980 176.980 175.303 1.677 RESID 135 (K): CA 57.092 57.092 55.928 1.164 RESID 135 (K): CB 33.285 33.285 33.412 -0.127 RESID 135 (K): H 7.589 7.589 8.186 -0.597 RESID 136 (D): N 116.809 116.809 117.034 -0.225 RESID 136 (D): C 175.653 175.653 174.722 0.931 RESID 136 (D): CA 54.359 54.359 55.236 -0.877 RESID 136 (D): CB 37.604 37.604 39.883 -2.280 RESID 136 (D): H 7.989 7.989 8.132 -0.143 RESID 137 (L): N 117.085 117.085 117.886 -0.801 RESID 137 (L): C 175.118 175.118 175.099 0.019 RESID 137 (L): CA 54.467 54.467 53.970 0.497 RESID 137 (L): CB 46.512 46.512 46.614 -0.102 RESID 137 (L): H 7.761 7.761 8.438 -0.677 RESID 138 (I): N 117.920 117.920 120.930 -3.010 RESID 138 (I): C 172.151 172.151 174.304 -2.153 RESID 138 (I): CA 60.392 60.392 60.143 0.249 RESID 138 (I): CB 41.626 41.626 41.712 -0.086 RESID 138 (I): H 8.631 8.631 8.744 -0.113 RESID 139 (S): N 120.911 120.911 120.497 0.414 RESID 139 (S): C 174.585 174.585 173.007 1.578 RESID 139 (S): CA 57.041 57.041 56.684 0.358 RESID 139 (S): CB 67.794 67.794 66.439 1.355 RESID 139 (S): H 10.014 10.014 8.669 1.345 RESID 140 (Y): N 120.343 120.343 121.716 -1.373 RESID 140 (Y): C 176.448 176.448 174.785 1.663 RESID 140 (Y): CA 57.366 57.366 57.499 -0.133 RESID 140 (Y): CB 41.005 41.005 41.847 -0.842 RESID 140 (Y): H 9.434 9.434 9.082 0.352 RESID 141 (G): N 112.307 112.307 115.194 -2.887 RESID 141 (G): C 173.853 173.853 173.630 0.223 RESID 141 (G): CA 46.067 46.067 45.160 0.907 RESID 141 (G): H 8.438 8.438 8.571 -0.133 RESID 142 (G): N 107.578 107.578 107.218 0.360 RESID 142 (G): C 173.376 173.376 173.132 0.244 RESID 142 (G): CA 44.472 44.472 44.862 -0.390 RESID 142 (G): H 7.476 7.476 7.663 -0.187 RESID 143 (G): N 105.755 105.755 105.648 0.107 RESID 143 (G): C 173.011 173.011 173.840 -0.829 RESID 143 (G): CA 43.928 43.928 43.597 0.331 RESID 143 (G): H 8.367 8.367 8.368 -0.001 RESID 144 (W): N 119.398 119.398 123.146 -3.748 RESID 144 (W): C 179.015 179.015 174.894 4.121 RESID 144 (W): CA 59.983 59.983 56.224 3.759 RESID 144 (W): CB 29.717 29.717 28.657 1.060 RESID 144 (W): H 8.013 8.013 8.148 -0.135 RESID 145 (K): N 127.239 127.239 125.933 1.306 RESID 145 (K): C 177.583 177.583 174.539 3.044 RESID 145 (K): CA 54.198 54.198 55.628 -1.430 RESID 145 (K): CB 34.922 34.922 35.711 -0.789 RESID 145 (K): H 11.388 11.388 7.890 3.498 RESID 146 (L): N 117.331 117.331 121.497 -4.166 RESID 146 (L): C 177.962 177.962 176.030 1.932 RESID 146 (L): CA 55.294 55.294 57.058 -1.764 RESID 146 (L): CB 38.844 38.844 41.919 -3.075 RESID 146 (L): H 5.842 5.842 8.874 -3.032 RESID 147 (E): N 120.679 120.679 115.480 5.199 RESID 147 (E): C 177.813 177.813 176.298 1.515 RESID 147 (E): CA 56.067 56.067 56.987 -0.920 RESID 147 (E): CB 32.477 32.477 27.620 4.857 RESID 147 (E): H 9.137 9.137 8.638 0.499 RESID 148 (G): N 108.928 108.928 105.505 3.423 RESID 148 (G): C 173.596 173.596 172.756 0.840 RESID 148 (G): CA 46.572 46.572 45.226 1.346 RESID 148 (G): H 7.737 7.737 7.778 -0.041 RESID 149 (E): N 125.431 125.431 119.489 5.942 RESID 149 (E): C 176.088 176.088 175.717 0.371 RESID 149 (E): CA 54.544 54.544 54.627 -0.083 RESID 149 (E): CB 32.087 32.087 32.429 -0.342 RESID 149 (E): H 8.778 8.778 8.294 0.484 RESID 150 (W): N 129.539 129.539 125.465 4.074 RESID 150 (W): C 175.394 175.394 175.918 -0.524 RESID 150 (W): CA 59.394 59.394 56.910 2.483 RESID 150 (W): CB 27.694 27.694 30.133 -2.439 RESID 150 (W): H 9.492 9.492 8.607 0.885 RESID 151 (K): N 130.080 130.080 121.789 8.291 RESID 151 (K): C 173.707 173.707 176.516 -2.809 RESID 151 (K): CA 53.896 53.896 55.295 -1.399 RESID 151 (K): CB 33.185 33.185 33.764 -0.579 RESID 151 (K): H 7.342 7.342 8.381 -1.039 RESID 152 (E): N 121.134 121.134 122.232 -1.098 RESID 152 (E): C 177.820 177.820 176.468 1.352 RESID 152 (E): CA 57.624 57.624 57.028 0.597 RESID 152 (E): CB 28.808 28.808 26.998 1.810 RESID 152 (E): H 7.520 7.520 8.610 -1.090 RESID 153 (G): N 112.956 112.956 113.260 -0.304 RESID 153 (G): C 174.929 174.929 173.968 0.961 RESID 153 (G): CA 45.126 45.126 45.083 0.043 RESID 153 (G): H 7.877 7.877 8.260 -0.383 RESID 154 (E): N 119.757 119.757 121.999 -2.242 RESID 154 (E): C 178.104 178.104 175.387 2.717 RESID 154 (E): CA 56.330 56.330 55.525 0.805 RESID 154 (E): CB 30.049 30.049 31.389 -1.340 RESID 154 (E): H 7.888 7.888 8.203 -0.315 RESID 155 (E): C 176.332 176.332 175.764 0.568 RESID 155 (E): CA 57.259 57.259 55.776 1.482 RESID 155 (E): CB 31.415 31.415 29.888 1.527 RESID 156 (V): N 109.669 109.669 123.345 -13.676 RESID 156 (V): C 175.639 175.639 174.134 1.505 RESID 156 (V): CA 58.758 58.758 59.307 -0.549 RESID 156 (V): CB 35.717 35.717 34.069 1.648 RESID 156 (V): H 8.815 8.815 7.887 0.928 RESID 157 (Q): N 116.392 116.392 121.386 -4.994 RESID 157 (Q): C 176.745 176.745 174.316 2.429 RESID 157 (Q): CA 53.863 53.863 54.542 -0.679 RESID 157 (Q): CB 29.762 29.762 30.420 -0.658 RESID 157 (Q): H 9.084 9.084 8.027 1.057 RESID 158 (V): N 121.041 121.041 121.120 -0.079 RESID 158 (V): C 175.316 175.316 173.589 1.727 RESID 158 (V): CA 61.477 61.477 59.844 1.633 RESID 158 (V): CB 31.391 31.391 36.209 -4.818 RESID 158 (V): H 8.896 8.896 8.718 0.178 RESID 159 (L): N 131.624 131.624 128.197 3.427 RESID 159 (L): C 173.643 173.643 175.945 -2.302 RESID 159 (L): CA 53.179 53.179 53.781 -0.601 RESID 159 (L): CB 39.144 39.144 41.033 -1.889 RESID 159 (L): H 8.280 8.280 8.064 0.216 RESID 160 (A): N 123.063 123.063 127.340 -4.277 RESID 160 (A): C 179.069 179.069 176.654 2.415 RESID 160 (A): CA 52.516 52.516 50.618 1.897 RESID 160 (A): CB 16.726 16.726 18.868 -2.142 RESID 160 (A): H 7.798 7.798 8.678 -0.880 RESID 161 (L): N 129.664 129.664 125.776 3.888 RESID 161 (L): C 175.504 175.504 176.389 -0.885 RESID 161 (L): CA 52.168 52.168 54.638 -2.470 RESID 161 (L): CB 38.848 38.848 41.023 -2.175 RESID 161 (L): H 7.838 7.838 7.908 -0.070 RESID 162 (E): N 120.301 120.301 123.476 -3.175 RESID 162 (E): C 176.904 176.904 175.055 1.849 RESID 162 (E): CA 54.846 54.846 53.932 0.914 RESID 162 (E): CB 29.629 29.629 29.602 0.027 RESID 162 (E): H 7.987 7.987 7.980 0.007 RESID 163 (P): C 178.600 178.600 177.303 1.297 RESID 163 (P): CA 63.797 63.797 63.951 -0.154 RESID 163 (P): CB 31.636 31.636 31.626 0.010 RESID 164 (G): N 111.390 111.390 110.993 0.397 RESID 164 (G): C 174.128 174.128 173.367 0.761 RESID 164 (G): CA 45.905 45.905 45.186 0.719 RESID 164 (G): H 8.890 8.890 8.523 0.367 RESID 165 (K): N 118.153 118.153 118.883 -0.730 RESID 165 (K): C 177.003 177.003 175.032 1.971 RESID 165 (K): CA 53.747 53.747 54.224 -0.477 RESID 165 (K): CB 35.003 35.003 34.949 0.054 RESID 165 (K): H 7.748 7.748 7.829 -0.081 RESID 166 (N): N 120.270 120.270 119.007 1.263 RESID 166 (N): C 174.540 174.540 173.947 0.593 RESID 166 (N): CA 52.401 52.401 52.401 -0.000 RESID 166 (N): CB 36.257 36.257 37.566 -1.309 RESID 166 (N): H 8.753 8.753 8.444 0.309 RESID 167 (P): C 175.435 175.435 175.879 -0.444 RESID 167 (P): CA 63.809 63.809 63.152 0.657 RESID 167 (P): CB 31.247 31.247 32.173 -0.926 RESID 168 (R): N 122.982 122.982 124.001 -1.019 RESID 168 (R): C 172.844 172.844 174.573 -1.729 RESID 168 (R): CA 55.388 55.388 54.577 0.811 RESID 168 (R): CB 33.399 33.399 32.579 0.820 RESID 168 (R): H 7.881 7.881 8.327 -0.446 RESID 169 (A): N 126.914 126.914 130.824 -3.910 RESID 169 (A): C 177.504 177.504 176.060 1.444 RESID 169 (A): CA 50.426 50.426 50.699 -0.273 RESID 169 (A): CB 19.823 19.823 20.109 -0.286 RESID 169 (A): H 8.492 8.492 8.829 -0.337 RESID 170 (V): N 122.053 122.053 123.947 -1.894 RESID 170 (V): C 174.560 174.560 174.712 -0.152 RESID 170 (V): CA 61.814 61.814 60.349 1.465 RESID 170 (V): CB 33.817 33.817 35.132 -1.315 RESID 170 (V): H 8.449 8.449 8.495 -0.046 RESID 171 (Q): N 129.880 129.880 126.967 2.913 RESID 171 (Q): C 174.334 174.334 174.630 -0.296 RESID 171 (Q): CA 54.400 54.400 54.889 -0.489 RESID 171 (Q): CB 30.968 30.968 30.928 0.040 RESID 171 (Q): H 9.370 9.370 9.162 0.208 RESID 172 (T): N 117.396 117.396 118.210 -0.814 RESID 172 (T): C 171.373 171.373 172.607 -1.234 RESID 172 (T): CA 60.663 60.663 60.137 0.526 RESID 172 (T): CB 70.489 70.489 70.969 -0.480 RESID 172 (T): H 9.106 9.106 8.853 0.253 RESID 173 (K): N 127.433 127.433 124.379 3.054 RESID 173 (K): C 174.147 174.147 175.453 -1.306 RESID 173 (K): CA 53.075 53.075 54.563 -1.488 RESID 173 (K): CB 32.211 32.211 31.460 0.751 RESID 173 (K): H 7.956 7.956 7.971 -0.015 RESID 174 (P): C 179.171 179.171 176.365 2.806 RESID 175 (G): N 107.331 107.331 107.385 -0.054 RESID 175 (G): C 173.176 173.176 172.468 0.708 RESID 175 (G): CA 43.346 43.346 44.977 -1.631 RESID 175 (G): H 8.669 8.669 8.267 0.402 RESID 176 (L): N 117.403 117.403 120.188 -2.785 RESID 176 (L): C 176.252 176.252 174.537 1.715 RESID 176 (L): CA 54.271 54.271 53.222 1.049 RESID 176 (L): CB 46.561 46.561 45.503 1.058 RESID 176 (L): H 8.561 8.561 8.939 -0.378 RESID 177 (F): N 119.142 119.142 122.772 -3.630 RESID 177 (F): C 176.576 176.576 174.144 2.432 RESID 177 (F): CA 53.325 53.325 54.764 -1.439 RESID 177 (F): CB 39.220 39.220 41.049 -1.829 RESID 177 (F): H 9.447 9.447 8.628 0.819 RESID 178 (K): N 122.467 122.467 130.208 -7.741 RESID 178 (K): C 177.014 177.014 175.780 1.234 RESID 178 (K): CA 55.933 55.933 54.884 1.049 RESID 178 (K): CB 31.850 31.850 32.159 -0.309 RESID 178 (K): H 9.252 9.252 8.755 0.497 RESID 179 (T): N 115.155 115.155 119.934 -4.779 RESID 179 (T): C 176.117 176.117 175.268 0.849 RESID 179 (T): CA 59.964 59.964 61.592 -1.628 RESID 179 (T): CB 72.252 72.252 69.606 2.647 RESID 179 (T): H 8.049 8.049 7.485 0.564 RESID 180 (N): C 176.004 176.004 174.278 1.726 RESID 180 (N): CA 55.133 55.133 53.643 1.490 RESID 180 (N): CB 37.213 37.213 37.074 0.139 RESID 181 (A): N 122.050 122.050 122.718 -0.668 RESID 181 (A): C 177.328 177.328 176.677 0.651 RESID 181 (A): CA 51.689 51.689 52.439 -0.750 RESID 181 (A): CB 19.432 19.432 20.044 -0.613 RESID 181 (A): H 8.341 8.341 7.896 0.445 RESID 182 (G): N 107.872 107.872 106.629 1.243 RESID 182 (G): C 174.632 174.632 172.321 2.311 RESID 182 (G): CA 44.560 44.560 45.252 -0.692 RESID 182 (G): H 7.488 7.488 7.716 -0.228 RESID 183 (T): N 116.595 116.595 115.167 1.428 RESID 183 (T): C 175.185 175.185 172.698 2.487 RESID 183 (T): CA 61.589 61.589 61.233 0.356 RESID 183 (T): CB 70.938 70.938 70.124 0.814 RESID 183 (T): H 8.703 8.703 8.025 0.678 RESID 184 (I): N 123.398 123.398 121.879 1.519 RESID 184 (I): C 175.703 175.703 173.588 2.115 RESID 184 (I): CA 60.054 60.054 59.061 0.993 RESID 184 (I): CB 42.659 42.659 41.636 1.023 RESID 184 (I): H 9.096 9.096 8.606 0.490 RESID 185 (G): N 111.487 111.487 111.166 0.321 RESID 185 (G): C 172.577 172.577 172.819 -0.242 RESID 185 (G): CA 46.608 46.608 45.517 1.091 RESID 185 (G): H 9.110 9.110 8.104 1.006 RESID 186 (A): N 123.555 123.555 121.985 1.570 RESID 186 (A): C 176.406 176.406 175.100 1.306 RESID 186 (A): CA 50.261 50.261 52.962 -2.701 RESID 186 (A): CB 19.975 19.975 20.925 -0.950 RESID 186 (A): H 7.027 7.027 8.211 -1.184 RESID 187 (V): N 116.461 116.461 119.461 -3.000 RESID 187 (V): C 175.719 175.719 173.242 2.477 RESID 187 (V): CA 59.099 59.099 62.753 -3.654 RESID 187 (V): CB 33.105 33.105 34.961 -1.856 RESID 187 (V): H 9.219 9.219 8.380 0.839 RESID 188 (S): N 127.219 127.219 125.570 1.649 RESID 188 (S): C 174.177 174.177 173.080 1.097 RESID 188 (S): CA 54.874 54.874 57.638 -2.764 RESID 188 (S): CB 62.360 62.360 64.187 -1.827 RESID 188 (S): H 9.724 9.724 8.594 1.130 RESID 189 (L): N 118.748 118.748 121.724 -2.976 RESID 189 (L): C 175.673 175.673 174.376 1.297 RESID 189 (L): CA 53.331 53.331 53.186 0.145 RESID 189 (L): CB 46.549 46.549 45.291 1.258 RESID 189 (L): H 6.944 6.944 8.926 -1.982 RESID 190 (D): N 125.657 125.657 118.862 6.795 RESID 190 (D): C 174.620 174.620 174.473 0.147 RESID 190 (D): CA 53.305 53.305 53.523 -0.217 RESID 190 (D): CB 41.768 41.768 40.347 1.421 RESID 190 (D): H 8.769 8.769 8.006 0.763 RESID 191 (F): N 122.948 122.948 122.397 0.551 RESID 191 (F): C 175.199 175.199 174.848 0.351 RESID 191 (F): CA 55.789 55.789 57.230 -1.441 RESID 191 (F): CB 42.202 42.202 42.763 -0.561 RESID 191 (F): H 7.378 7.378 7.730 -0.352 RESID 192 (S): N 114.285 114.285 118.608 -4.323 RESID 192 (S): CA 58.019 58.019 58.974 -0.955 RESID 192 (S): CB 63.378 63.378 62.806 0.572 RESID 192 (S): H 9.366 9.366 8.774 0.592 RESID 194 (G): C 176.915 176.915 174.321 2.594 RESID 194 (G): CA 45.261 45.261 44.706 0.555 RESID 195 (T): N 119.714 119.714 115.314 4.400 RESID 195 (T): C 175.659 175.659 174.649 1.010 RESID 195 (T): CA 64.790 64.790 62.422 2.368 RESID 195 (T): CB 69.236 69.236 68.507 0.729 RESID 195 (T): H 12.200 12.200 7.559 4.641 RESID 196 (S): N 130.630 130.630 122.849 7.781 RESID 196 (S): C 172.867 172.867 175.273 -2.406 RESID 196 (S): CA 59.657 59.657 60.586 -0.929 RESID 196 (S): CB 68.024 68.024 61.958 6.066 RESID 196 (S): H 13.087 13.087 8.366 4.721 RESID 197 (G): N 112.205 112.205 113.882 -1.677 RESID 197 (G): C 173.096 173.096 174.558 -1.462 RESID 197 (G): CA 44.597 44.597 44.897 -0.300 RESID 197 (G): H 10.195 10.195 8.650 1.545 RESID 198 (S): N 115.961 115.961 119.607 -3.646 RESID 198 (S): CA 59.973 59.973 57.983 1.990 RESID 198 (S): CB 61.772 61.772 62.802 -1.030 RESID 198 (S): H 8.504 8.504 8.139 0.365 RESID 199 (P): C 174.036 174.036 175.758 -1.722 RESID 199 (P): CA 63.142 63.142 62.457 0.685 RESID 199 (P): CB 32.279 32.279 32.674 -0.395 RESID 200 (I): N 119.711 119.711 124.560 -4.849 RESID 200 (I): C 176.606 176.606 175.211 1.395 RESID 200 (I): CA 60.377 60.377 60.740 -0.363 RESID 200 (I): CB 37.704 37.704 38.264 -0.560 RESID 200 (I): H 8.400 8.400 8.413 -0.013 RESID 201 (I): N 125.963 125.963 120.946 5.017 RESID 201 (I): C 176.163 176.163 173.881 2.282 RESID 201 (I): CA 60.409 60.409 57.922 2.487 RESID 201 (I): CB 42.245 42.245 41.822 0.423 RESID 201 (I): H 9.846 9.846 8.675 1.171 RESID 202 (D): N 122.065 122.065 119.123 2.942 RESID 202 (D): C 178.997 178.997 177.710 1.287 RESID 202 (D): CA 52.213 52.213 51.618 0.595 RESID 202 (D): CB 42.720 42.720 44.060 -1.340 RESID 202 (D): H 8.865 8.865 8.100 0.765 RESID 203 (K): N 115.843 115.843 120.859 -5.016 RESID 203 (K): C 178.991 178.991 177.509 1.482 RESID 203 (K): CA 57.952 57.952 58.898 -0.946 RESID 203 (K): CB 31.282 31.282 32.261 -0.979 RESID 203 (K): H 7.980 7.980 8.665 -0.685 RESID 204 (K): N 118.160 118.160 117.992 0.168 RESID 204 (K): C 177.772 177.772 176.501 1.271 RESID 204 (K): CA 55.695 55.695 56.365 -0.670 RESID 204 (K): CB 31.283 31.283 32.853 -1.570 RESID 204 (K): H 7.784 7.784 7.994 -0.210 RESID 205 (G): N 109.443 109.443 108.185 1.258 RESID 205 (G): C 174.581 174.581 173.856 0.725 RESID 205 (G): CA 45.755 45.755 45.202 0.553 RESID 205 (G): H 8.726 8.726 7.732 0.994 RESID 206 (K): N 119.625 119.625 119.766 -0.141 RESID 206 (K): C 176.298 176.298 176.546 -0.248 RESID 206 (K): CA 54.207 54.207 56.276 -2.069 RESID 206 (K): CB 31.130 31.130 33.687 -2.557 RESID 206 (K): H 8.510 8.510 7.426 1.084 RESID 207 (V): N 123.120 123.120 119.128 3.992 RESID 207 (V): C 177.560 177.560 174.963 2.597 RESID 207 (V): CA 62.691 62.691 65.070 -2.379 RESID 207 (V): CB 30.300 30.300 31.489 -1.190 RESID 207 (V): H 9.106 9.106 8.461 0.645 RESID 208 (V): N 120.501 120.501 114.053 6.448 RESID 208 (V): C 175.408 175.408 175.403 0.005 RESID 208 (V): CA 60.500 60.500 63.009 -2.509 RESID 208 (V): CB 30.010 30.010 29.577 0.433 RESID 208 (V): H 9.038 9.038 7.953 1.085 RESID 209 (G): N 104.406 104.406 107.915 -3.509 RESID 209 (G): C 170.504 170.504 172.761 -2.257 RESID 209 (G): CA 45.074 45.074 44.334 0.740 RESID 209 (G): H 7.552 7.552 8.007 -0.455 RESID 210 (L): N 116.749 116.749 117.997 -1.248 RESID 210 (L): C 176.866 176.866 176.014 0.852 RESID 210 (L): CA 53.477 53.477 53.369 0.108 RESID 210 (L): CB 44.237 44.237 47.139 -2.902 RESID 210 (L): H 9.315 9.315 8.388 0.927 RESID 211 (Y): N 121.034 121.034 122.862 -1.828 RESID 211 (Y): C 175.398 175.398 175.066 0.332 RESID 211 (Y): CA 58.441 58.441 58.842 -0.401 RESID 211 (Y): CB 41.028 41.028 38.704 2.324 RESID 211 (Y): H 8.805 8.805 8.599 0.206 RESID 212 (G): N 112.831 112.831 114.041 -1.210 RESID 212 (G): C 172.822 172.822 173.702 -0.880 RESID 212 (G): CA 46.525 46.525 44.085 2.440 RESID 212 (G): H 8.115 8.115 7.997 0.118 RESID 213 (N): N 122.619 122.619 118.700 3.919 RESID 213 (N): C 174.870 174.870 174.801 0.069 RESID 213 (N): CA 52.940 52.940 52.164 0.776 RESID 213 (N): CB 40.948 40.948 36.481 4.467 RESID 213 (N): H 9.511 9.511 8.408 1.103 RESID 214 (G): N 112.816 112.816 107.922 4.894 RESID 214 (G): C 172.019 172.019 172.167 -0.148 RESID 214 (G): CA 46.870 46.870 44.111 2.759 RESID 214 (G): H 7.869 7.869 7.781 0.088 RESID 215 (V): N 111.633 111.633 117.562 -5.929 RESID 215 (V): C 172.625 172.625 174.088 -1.463 RESID 215 (V): CA 58.982 58.982 60.304 -1.322 RESID 215 (V): CB 35.635 35.635 35.610 0.025 RESID 215 (V): H 8.410 8.410 8.870 -0.460 RESID 216 (V): N 118.114 118.114 122.890 -4.776 RESID 216 (V): C 178.148 178.148 175.042 3.106 RESID 216 (V): CA 60.523 60.523 61.578 -1.055 RESID 216 (V): CB 32.628 32.628 31.853 0.775 RESID 216 (V): H 7.798 7.798 8.526 -0.728 RESID 217 (T): N 117.850 117.850 123.407 -5.557 RESID 217 (T): C 177.924 177.924 173.062 4.862 RESID 217 (T): CA 61.389 61.389 60.224 1.165 RESID 217 (T): CB 70.852 70.852 71.308 -0.456 RESID 217 (T): H 8.992 8.992 8.847 0.145 RESID 219 (S): N 111.213 111.213 113.984 -2.771 RESID 219 (S): C 175.554 175.554 174.378 1.176 RESID 219 (S): CA 58.476 58.476 58.943 -0.467 RESID 219 (S): CB 63.385 63.385 62.595 0.790 RESID 219 (S): H 7.938 7.938 8.132 -0.194 RESID 220 (G): N 110.719 110.719 106.499 4.220 RESID 220 (G): C 174.196 174.196 172.746 1.450 RESID 220 (G): CA 44.906 44.906 44.687 0.219 RESID 220 (G): H 8.123 8.123 8.017 0.106 RESID 221 (A): N 123.931 123.931 121.948 1.983 RESID 221 (A): C 176.548 176.548 175.166 1.382 RESID 221 (A): CA 51.770 51.770 50.429 1.341 RESID 221 (A): CB 18.488 18.488 22.502 -4.014 RESID 221 (A): H 7.268 7.268 7.833 -0.565 RESID 222 (Y): N 122.796 122.796 123.806 -1.010 RESID 222 (Y): C 175.036 175.036 173.720 1.316 RESID 222 (Y): CA 58.043 58.043 57.057 0.986 RESID 222 (Y): CB 39.754 39.754 38.876 0.878 RESID 222 (Y): H 8.162 8.162 8.311 -0.149 RESID 223 (V): N 125.985 125.985 128.836 -2.851 RESID 223 (V): C 175.171 175.171 173.941 1.230 RESID 223 (V): CA 60.198 60.198 60.866 -0.668 RESID 223 (V): CB 33.258 33.258 34.077 -0.819 RESID 223 (V): H 7.957 7.957 8.607 -0.650 RESID 224 (S): N 117.035 117.035 120.896 -3.861 RESID 224 (S): C 176.078 176.078 172.639 3.439 RESID 224 (S): CA 55.947 55.947 55.801 0.145 RESID 224 (S): CB 66.563 66.563 66.405 0.158 RESID 224 (S): H 8.507 8.507 8.563 -0.056 RESID 225 (A): N 129.675 129.675 127.980 1.695 RESID 225 (A): C 180.182 180.182 177.431 2.751 RESID 225 (A): CA 53.348 53.348 50.032 3.316 RESID 225 (A): CB 18.736 18.736 19.160 -0.424 RESID 225 (A): H 9.539 9.539 8.579 0.960 RESID 226 (I): N 122.435 122.435 120.381 2.054 RESID 226 (I): C 174.938 174.938 175.218 -0.280 RESID 226 (I): CA 62.123 62.123 61.992 0.131 RESID 226 (I): CB 35.317 35.317 38.244 -2.927 RESID 226 (I): H 7.868 7.868 8.346 -0.478 RESID 227 (A): N 130.323 130.323 128.772 1.551 RESID 227 (A): C 175.445 175.445 176.637 -1.192 RESID 227 (A): CA 53.407 53.407 51.094 2.313 RESID 227 (A): CB 20.555 20.555 20.948 -0.393 RESID 227 (A): H 7.464 7.464 8.510 -1.046 RESID 228 (Q): N 124.539 124.539 120.685 3.854 RESID 228 (Q): C 174.675 174.675 175.079 -0.404 RESID 228 (Q): CA 53.260 53.260 53.743 -0.483 RESID 228 (Q): CB 33.316 33.316 31.626 1.690 RESID 228 (Q): H 8.308 8.308 8.324 -0.016 RESID 229 (T): N 118.345 118.345 115.242 3.103 RESID 229 (T): C 172.612 172.612 174.473 -1.861 RESID 229 (T): CA 59.803 59.803 62.645 -2.842 RESID 229 (T): CB 70.192 70.192 69.395 0.797 RESID 229 (T): H 8.040 8.040 8.271 -0.231 RESID 230 (E): N 121.363 121.363 124.554 -3.191 RESID 230 (E): C 176.736 176.736 175.376 1.360 RESID 230 (E): CA 57.048 57.048 55.586 1.462 RESID 230 (E): CB 29.811 29.811 29.457 0.354 RESID 230 (E): H 7.787 7.787 8.394 -0.607 RESID 231 (K): N 122.827 122.827 118.037 4.790 RESID 231 (K): C 177.532 177.532 175.640 1.892 RESID 231 (K): CA 56.806 56.806 56.769 0.037 RESID 231 (K): CB 32.285 32.285 30.560 1.725 RESID 231 (K): H 8.340 8.340 7.639 0.701 RESID 232 (S): N 120.023 120.023 119.022 1.001 RESID 232 (S): C 175.224 175.224 174.406 0.818 RESID 232 (S): CA 58.221 58.221 59.490 -1.269 RESID 232 (S): CB 63.872 63.872 62.376 1.496 RESID 232 (S): H 8.784 8.784 8.048 0.736 RESID 233 (I): N 123.262 123.262 121.890 1.372 RESID 233 (I): C 176.907 176.907 176.286 0.621 RESID 233 (I): CA 61.030 61.030 61.579 -0.549 RESID 233 (I): CB 38.409 38.409 37.940 0.469 RESID 233 (I): H 8.299 8.299 7.777 0.522 RESID 234 (E): N 124.479 124.479 122.902 1.577 RESID 234 (E): C 176.583 176.583 175.561 1.022 RESID 234 (E): CA 56.342 56.342 56.090 0.252 RESID 234 (E): CB 30.060 30.060 27.841 2.219 RESID 234 (E): H 8.386 8.386 8.670 -0.284 RESID 235 (D): N 121.753 121.753 120.981 0.772 RESID 235 (D): C 176.217 176.217 176.371 -0.154 RESID 235 (D): CA 54.345 54.345 55.770 -1.425 RESID 235 (D): CB 41.157 41.157 40.951 0.206 RESID 235 (D): H 8.365 8.365 7.956 0.409 RESID 236 (N): N 119.728 119.728 120.017 -0.289 RESID 236 (N): C 173.890 173.890 173.511 0.379 RESID 236 (N): CA 51.358 51.358 51.903 -0.545 RESID 236 (N): CB 38.745 38.745 39.624 -0.879 RESID 236 (N): H 8.412 8.412 8.162 0.250 RESID 237 (P): C 177.574 177.574 176.694 0.880 RESID 237 (P): CA 63.402 63.402 63.714 -0.312 RESID 237 (P): CB 31.773 31.773 31.922 -0.149 RESID 238 (E): N 120.296 120.296 121.971 -1.675 RESID 238 (E): C 177.073 177.073 175.921 1.152 RESID 238 (E): CA 56.671 56.671 56.824 -0.153 RESID 238 (E): CB 29.638 29.638 29.299 0.339 RESID 238 (E): H 8.400 8.400 8.601 -0.201 RESID 239 (I): N 121.545 121.545 119.849 1.696 RESID 239 (I): C 175.973 175.973 175.577 0.396 RESID 239 (I): CA 61.147 61.147 63.039 -1.892 RESID 239 (I): CB 38.523 38.523 38.516 0.007 RESID 239 (I): H 8.029 8.029 8.593 -0.564 N HA C CA CB H RESID 3 (A): 6.131 ----- 2.882 0.556 -1.573 1.043 RESID 4 (A): 2.344 ----- 1.960 -0.430 0.088 -0.354 RESID 5 (D): 2.753 ----- 1.658 0.632 -0.098 -0.097 RESID 6 (L): -0.010 ----- 0.774 -0.351 0.791 0.940 RESID 7 (E): -1.373 ----- 0.580 -0.254 1.003 0.717 RESID 8 (L): -1.096 ----- 2.578 0.711 -1.349 -0.112 RESID 9 (E): 2.796 ----- 0.832 0.329 0.085 -0.071 RESID 10 (R): 5.014 ----- 0.305 1.988 -2.162 0.995 RESID 11 (A): -2.706 ----- 0.259 -1.064 3.417 0.371 RESID 12 (A): -4.028 ----- 0.995 0.331 2.065 -0.277 RESID 13 (D): 0.729 ----- 0.499 0.474 -1.047 0.157 RESID 14 (V): 2.364 ----- -0.023 1.100 -0.879 0.496 RESID 15 (K): -0.850 ----- -1.319 -1.145 -2.102 -0.664 RESID 16 (W): -5.774 ----- 1.529 -0.413 -0.007 0.267 RESID 17 (E): 6.771 ----- 2.100 -1.301 0.563 1.375 RESID 18 (D): 5.086 ----- 0.797 1.687 -0.234 0.860 RESID 19 (Q): 0.170 ----- 0.813 -0.184 -2.290 0.836 RESID 20 (A): 1.218 ----- 1.284 -0.893 2.804 -0.299 RESID 21 (E): 0.116 ----- 0.073 1.581 -2.795 -0.063 RESID 22 (I): -1.203 ----- 1.803 -0.724 -1.439 -0.377 RESID 23 (S): 0.826 ----- 5.711 0.416 -0.982 -0.334 RESID 24 (G): 1.648 ----- -0.215 0.034 ----- 0.032 RESID 25 (S): -4.431 ----- -1.817 -2.471 -0.038 -0.918 RESID 26 (S): -1.417 ----- 0.044 -0.385 -1.280 0.622 RESID 27 (P): ----- ----- -0.762 -1.482 -0.329 ----- RESID 28 (I): -0.702 ----- 1.912 2.315 -0.736 0.517 RESID 29 (L): -2.803 ----- 1.350 -0.836 0.342 0.029 RESID 30 (S): -2.605 ----- ----- 0.307 -0.190 0.511 RESID 31 (I): -1.416 ----- 0.645 -0.474 2.586 1.486 RESID 32 (T): -3.631 ----- 0.152 -0.752 1.593 0.778 RESID 33 (I): -3.200 ----- 1.214 0.596 2.474 -0.221 RESID 34 (S): 1.214 ----- 1.963 1.604 -0.806 0.253 RESID 35 (E): -5.803 ----- 1.096 1.270 -0.546 -0.478 RESID 36 (D): -0.631 ----- 1.134 -2.729 0.307 -0.753 RESID 37 (G): 1.230 ----- 1.291 0.957 ----- 0.310 RESID 38 (S): -0.738 ----- 1.691 1.529 -0.880 -0.166 RESID 39 (M): 6.742 ----- 1.289 0.755 -2.099 0.740 RESID 40 (S): -1.596 ----- 1.064 0.025 0.130 -0.440 RESID 41 (I): 3.450 ----- 1.150 2.907 -1.563 0.533 RESID 42 (K): 1.197 ----- 0.906 -0.270 0.233 0.106 RESID 46 (E): ----- ----- ----- ----- ----- -0.173 RESID 47 (E): 4.519 ----- 2.522 -0.582 1.349 -0.057 RESID 48 (Q): -0.980 ----- 3.165 1.297 -3.611 0.105 RESID 49 (T): 0.586 ----- 1.540 1.166 0.237 -0.137 RESID 50 (L): 2.305 ----- 1.641 0.593 -1.306 0.022 RESID 51 (G): 1.055 ----- -0.141 -1.344 ----- 0.125 RESID 54 (G): ----- ----- 1.657 0.661 ----- ----- RESID 55 (S): -3.049 ----- 0.086 1.165 0.764 0.018 RESID 56 (G): -5.737 ----- 0.815 -0.276 ----- -0.254 RESID 59 (G): ----- ----- -0.103 0.410 ----- ----- RESID 60 (E): 4.372 ----- 0.812 -0.455 1.404 -0.215 RESID 61 (F): 7.083 ----- 1.528 -1.498 1.414 -0.021 RESID 62 (A): 5.504 ----- 1.564 -0.232 -0.337 0.451 RESID 63 (G): 2.506 ----- 1.625 -0.252 ----- 0.180 RESID 64 (V): -0.883 ----- 1.743 0.854 -0.768 -0.260 RESID 65 (L): 9.035 ----- 2.335 1.133 -4.608 0.593 RESID 66 (W): 0.110 ----- 1.524 1.858 -0.311 -0.487 RESID 67 (D): -1.785 ----- 1.514 -0.226 -3.267 -0.264 RESID 68 (V): 3.782 ----- 1.768 1.930 -1.641 -0.999 RESID 69 (P): ----- ----- 1.345 1.389 1.992 ----- RESID 70 (S): -3.039 ----- -0.937 0.772 -0.609 0.482 RESID 73 (P): ----- ----- 0.092 1.024 0.155 ----- RESID 74 (V): -5.137 ----- 1.366 -1.889 0.465 0.163 RESID 75 (G): 6.887 ----- 0.636 0.275 ----- 0.436 RESID 76 (K): 4.193 ----- 1.547 -1.084 1.898 0.437 RESID 77 (A): 4.318 ----- 1.279 1.223 -0.688 1.090 RESID 81 (D): -1.347 ----- 2.376 0.370 0.616 -0.402 RESID 82 (G): -0.626 ----- 0.655 0.104 ----- 0.277 RESID 83 (A): -0.208 ----- 1.715 1.024 -1.685 1.646 RESID 84 (Y): 0.816 ----- 0.053 1.574 1.089 0.783 RESID 85 (R): -6.331 ----- -0.194 -1.218 2.280 0.334 RESID 86 (I): 3.109 ----- 2.074 1.981 -3.184 0.088 RESID 87 (K): 2.433 ----- 0.815 -0.991 -1.041 0.739 RESID 88 (Q): -3.573 ----- 2.638 0.391 -0.845 0.624 RESID 89 (K): 4.069 ----- 1.068 2.025 0.239 0.834 RESID 90 (G): 4.366 ----- 2.119 -0.245 ----- -0.381 RESID 91 (I): 2.449 ----- 0.050 -5.806 0.274 -0.307 RESID 92 (L): -2.299 ----- 0.232 -0.563 -3.318 0.164 RESID 93 (G): 2.504 ----- 1.899 -1.147 ----- -0.407 RESID 94 (Y): 1.912 ----- 2.005 4.119 3.518 0.614 RESID 95 (S): -0.884 ----- 0.905 1.286 -0.572 -0.058 RESID 96 (Q): 2.280 ----- ----- -0.610 -1.035 1.105 RESID 97 (I): 1.198 ----- 0.933 -0.023 -2.039 -0.106 RESID 98 (G): 1.145 ----- 0.137 0.329 ----- -0.098 RESID 99 (A): -1.229 ----- -0.412 0.969 1.493 1.214 RESID 100 (G): -5.280 ----- 1.865 3.152 ----- 0.272 RESID 101 (V): -5.969 ----- 1.713 -1.147 2.234 0.672 RESID 102 (Y): 5.306 ----- 2.397 1.600 -1.944 1.322 RESID 103 (K): 2.642 ----- 0.003 0.840 0.853 0.823 RESID 104 (E): 4.449 ----- 0.972 -1.787 -1.018 0.168 RESID 105 (G): -1.379 ----- 1.804 0.763 ----- 0.566 RESID 106 (T): -0.220 ----- 0.553 0.635 1.784 -0.227 RESID 107 (F): -5.236 ----- -0.268 0.712 -0.447 -0.336 RESID 108 (H): -2.370 ----- 0.287 1.035 -2.278 -0.173 RESID 109 (T): -2.005 ----- 0.973 1.329 -2.758 0.450 RESID 110 (M): -2.844 ----- 1.584 0.672 1.477 -0.067 RESID 111 (W): 1.528 ----- 0.853 0.392 -3.347 -1.298 RESID 112 (H): -6.933 ----- -0.406 0.286 -0.188 0.788 RESID 113 (V): 6.624 ----- 0.293 2.344 -0.612 -0.420 RESID 114 (T): -12.168 ----- ----- 1.247 0.250 -1.261 RESID 115 (R): 2.050 ----- 1.410 1.446 0.258 0.665 RESID 116 (G): -6.544 ----- 0.075 0.322 ----- -0.402 RESID 117 (A): -1.714 ----- 2.478 2.059 -1.793 -0.040 RESID 118 (V): 2.637 ----- -0.126 -2.679 -1.385 0.629 RESID 119 (L): 2.780 ----- 1.129 0.108 -1.388 -0.288 RESID 120 (M): 2.874 -0.918 ----- ----- -21.984 -0.562 RESID 121 (H): -0.215 ----- -0.480 1.008 0.665 0.162 RESID 122 (K): -0.400 ----- 0.757 -0.906 -0.382 0.917 RESID 123 (G): -3.917 ----- 0.714 0.499 ----- 0.064 RESID 124 (K): -2.560 ----- 0.401 -0.820 0.256 -0.080 RESID 125 (R): -4.712 ----- 1.987 1.062 -0.248 -0.210 RESID 126 (I): 3.599 ----- 2.422 2.508 -3.148 0.635 RESID 127 (E): 1.112 ----- 1.441 1.887 -0.032 0.378 RESID 129 (S): ----- ----- -0.164 -0.121 0.883 ----- RESID 130 (W): 1.898 ----- -0.179 0.285 -2.125 -0.154 RESID 131 (A): -2.518 ----- 0.551 -0.141 1.264 -0.792 RESID 132 (D): -6.999 ----- 0.761 -0.117 0.200 -1.310 RESID 133 (V): 0.080 ----- 0.603 1.636 -0.532 -0.066 RESID 134 (K): 0.019 ----- 1.225 0.807 -0.908 -0.004 RESID 135 (K): -2.364 ----- 1.677 1.164 -0.127 -0.597 RESID 136 (D): -0.225 ----- 0.931 -0.877 -2.280 -0.143 RESID 137 (L): -0.801 ----- 0.019 0.497 -0.102 -0.677 RESID 138 (I): -3.010 ----- -2.153 0.249 -0.086 -0.113 RESID 139 (S): 0.414 ----- 1.578 0.358 1.355 1.345 RESID 140 (Y): -1.373 ----- 1.663 -0.133 -0.842 0.352 RESID 141 (G): -2.887 ----- 0.223 0.907 ----- -0.133 RESID 142 (G): 0.360 ----- 0.244 -0.390 ----- -0.187 RESID 143 (G): 0.107 ----- -0.829 0.331 ----- -0.001 RESID 144 (W): -3.748 ----- 4.121 3.759 1.060 -0.135 RESID 145 (K): 1.306 ----- 3.044 -1.430 -0.789 3.498 RESID 146 (L): -4.166 ----- 1.932 -1.764 -3.075 -3.032 RESID 147 (E): 5.199 ----- 1.515 -0.920 4.857 0.499 RESID 148 (G): 3.423 ----- 0.840 1.346 ----- -0.041 RESID 149 (E): 5.942 ----- 0.371 -0.083 -0.342 0.484 RESID 150 (W): 4.074 ----- -0.524 2.483 -2.439 0.885 RESID 151 (K): 8.291 ----- -2.809 -1.399 -0.579 -1.039 RESID 152 (E): -1.098 ----- 1.352 0.597 1.810 -1.090 RESID 153 (G): -0.304 ----- 0.961 0.043 ----- -0.383 RESID 154 (E): -2.242 ----- 2.717 0.805 -1.340 -0.315 RESID 155 (E): ----- ----- 0.568 1.482 1.527 ----- RESID 156 (V): -13.676 ----- 1.505 -0.549 1.648 0.928 RESID 157 (Q): -4.994 ----- 2.429 -0.679 -0.658 1.057 RESID 158 (V): -0.079 ----- 1.727 1.633 -4.818 0.178 RESID 159 (L): 3.427 ----- -2.302 -0.601 -1.889 0.216 RESID 160 (A): -4.277 ----- 2.415 1.897 -2.142 -0.880 RESID 161 (L): 3.888 ----- -0.885 -2.470 -2.175 -0.070 RESID 162 (E): -3.175 ----- 1.849 0.914 0.027 0.007 RESID 163 (P): ----- ----- 1.297 -0.154 0.010 ----- RESID 164 (G): 0.397 ----- 0.761 0.719 ----- 0.367 RESID 165 (K): -0.730 ----- 1.971 -0.477 0.054 -0.081 RESID 166 (N): 1.263 ----- 0.593 -0.000 -1.309 0.309 RESID 167 (P): ----- ----- -0.444 0.657 -0.926 ----- RESID 168 (R): -1.019 ----- -1.729 0.811 0.820 -0.446 RESID 169 (A): -3.910 ----- 1.444 -0.273 -0.286 -0.337 RESID 170 (V): -1.894 ----- -0.152 1.465 -1.315 -0.046 RESID 171 (Q): 2.913 ----- -0.296 -0.489 0.040 0.208 RESID 172 (T): -0.814 ----- -1.234 0.526 -0.480 0.253 RESID 173 (K): 3.054 ----- -1.306 -1.488 0.751 -0.015 RESID 174 (P): ----- ----- 2.806 ----- ----- ----- RESID 175 (G): -0.054 ----- 0.708 -1.631 ----- 0.402 RESID 176 (L): -2.785 ----- 1.715 1.049 1.058 -0.378 RESID 177 (F): -3.630 ----- 2.432 -1.439 -1.829 0.819 RESID 178 (K): -7.741 ----- 1.234 1.049 -0.309 0.497 RESID 179 (T): -4.779 ----- 0.849 -1.628 2.647 0.564 RESID 180 (N): ----- ----- 1.726 1.490 0.139 ----- RESID 181 (A): -0.668 ----- 0.651 -0.750 -0.613 0.445 RESID 182 (G): 1.243 ----- 2.311 -0.692 ----- -0.228 RESID 183 (T): 1.428 ----- 2.487 0.356 0.814 0.678 RESID 184 (I): 1.519 ----- 2.115 0.993 1.023 0.490 RESID 185 (G): 0.321 ----- -0.242 1.091 ----- 1.006 RESID 186 (A): 1.570 ----- 1.306 -2.701 -0.950 -1.184 RESID 187 (V): -3.000 ----- 2.477 -3.654 -1.856 0.839 RESID 188 (S): 1.649 ----- 1.097 -2.764 -1.827 1.130 RESID 189 (L): -2.976 ----- 1.297 0.145 1.258 -1.982 RESID 190 (D): 6.795 ----- 0.147 -0.217 1.421 0.763 RESID 191 (F): 0.551 ----- 0.351 -1.441 -0.561 -0.352 RESID 192 (S): -4.323 ----- ----- -0.955 0.572 0.592 RESID 194 (G): ----- ----- 2.594 0.555 ----- ----- RESID 195 (T): 4.400 ----- 1.010 2.368 0.729 4.641 RESID 196 (S): 7.781 ----- -2.406 -0.929 6.066 4.721 RESID 197 (G): -1.677 ----- -1.462 -0.300 ----- 1.545 RESID 198 (S): -3.646 ----- ----- 1.990 -1.030 0.365 RESID 199 (P): ----- ----- -1.722 0.685 -0.395 ----- RESID 200 (I): -4.849 ----- 1.395 -0.363 -0.560 -0.013 RESID 201 (I): 5.017 ----- 2.282 2.487 0.423 1.171 RESID 202 (D): 2.942 ----- 1.287 0.595 -1.340 0.765 RESID 203 (K): -5.016 ----- 1.482 -0.946 -0.979 -0.685 RESID 204 (K): 0.168 ----- 1.271 -0.670 -1.570 -0.210 RESID 205 (G): 1.258 ----- 0.725 0.553 ----- 0.994 RESID 206 (K): -0.141 ----- -0.248 -2.069 -2.557 1.084 RESID 207 (V): 3.992 ----- 2.597 -2.379 -1.190 0.645 RESID 208 (V): 6.448 ----- 0.005 -2.509 0.433 1.085 RESID 209 (G): -3.509 ----- -2.257 0.740 ----- -0.455 RESID 210 (L): -1.248 ----- 0.852 0.108 -2.902 0.927 RESID 211 (Y): -1.828 ----- 0.332 -0.401 2.324 0.206 RESID 212 (G): -1.210 ----- -0.880 2.440 ----- 0.118 RESID 213 (N): 3.919 ----- 0.069 0.776 4.467 1.103 RESID 214 (G): 4.894 ----- -0.148 2.759 ----- 0.088 RESID 215 (V): -5.929 ----- -1.463 -1.322 0.025 -0.460 RESID 216 (V): -4.776 ----- 3.106 -1.055 0.775 -0.728 RESID 217 (T): -5.557 ----- 4.862 1.165 -0.456 0.145 RESID 219 (S): -2.771 ----- 1.176 -0.467 0.790 -0.194 RESID 220 (G): 4.220 ----- 1.450 0.219 ----- 0.106 RESID 221 (A): 1.983 ----- 1.382 1.341 -4.014 -0.565 RESID 222 (Y): -1.010 ----- 1.316 0.986 0.878 -0.149 RESID 223 (V): -2.851 ----- 1.230 -0.668 -0.819 -0.650 RESID 224 (S): -3.861 ----- 3.439 0.145 0.158 -0.056 RESID 225 (A): 1.695 ----- 2.751 3.316 -0.424 0.960 RESID 226 (I): 2.054 ----- -0.280 0.131 -2.927 -0.478 RESID 227 (A): 1.551 ----- -1.192 2.313 -0.393 -1.046 RESID 228 (Q): 3.854 ----- -0.404 -0.483 1.690 -0.016 RESID 229 (T): 3.103 ----- -1.861 -2.842 0.797 -0.231 RESID 230 (E): -3.191 ----- 1.360 1.462 0.354 -0.607 RESID 231 (K): 4.790 ----- 1.892 0.037 1.725 0.701 RESID 232 (S): 1.001 ----- 0.818 -1.269 1.496 0.736 RESID 233 (I): 1.372 ----- 0.621 -0.549 0.469 0.522 RESID 234 (E): 1.577 ----- 1.022 0.252 2.219 -0.284 RESID 235 (D): 0.772 ----- -0.154 -1.425 0.206 0.409 RESID 236 (N): -0.289 ----- 0.379 -0.545 -0.879 0.250 RESID 237 (P): ----- ----- 0.880 -0.312 -0.149 ----- RESID 238 (E): -1.675 ----- 1.152 -0.153 0.339 -0.201 RESID 239 (I): 1.696 ----- 0.396 -1.892 0.007 -0.564 DATA CS_STAT_INFO N RMS: 3.658 ppm Count: 207 Average Difference: -0.013 +/- 3.667 ppm DATA CS_STAT_INFO HA RMS: 0.918 ppm Count: 1 Average Difference: 0.918 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.555 ppm Count: 216 Average Difference: -0.925 +/- 1.253 ppm DATA CS_STAT_INFO CA RMS: 1.378 ppm Count: 220 Average Difference: -0.171 +/- 1.370 ppm DATA CS_STAT_INFO CB RMS: 2.309 ppm Count: 189 Average Difference: 0.337 +/- 2.291 ppm DATA CS_STAT_INFO HN RMS: 0.836 ppm Count: 208 Average Difference: -0.181 +/- 0.818 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): C 174.818 174.818 173.148 1.670 RESID 2 (S): CA 58.418 58.418 57.404 1.014 RESID 2 (S): CB 64.052 64.052 61.934 2.118 RESID 3 (A): N 125.940 125.940 127.443 -1.503 RESID 3 (A): C 177.844 177.844 175.744 2.100 RESID 3 (A): CA 52.489 52.489 53.044 -0.555 RESID 3 (A): CB 19.149 19.149 19.167 -0.018 RESID 3 (A): H 8.433 8.433 7.757 0.676 RESID 4 (A): N 123.556 123.556 121.925 1.631 RESID 4 (A): C 177.920 177.920 175.895 2.025 RESID 4 (A): CA 52.100 52.100 53.281 -1.181 RESID 4 (A): CB 19.383 19.383 17.246 2.137 RESID 4 (A): H 8.263 8.263 8.348 -0.085 RESID 5 (D): N 120.523 120.523 115.557 4.966 RESID 5 (D): C 176.127 176.127 175.167 0.960 RESID 5 (D): CA 54.679 54.679 53.656 1.023 RESID 5 (D): CB 41.618 41.618 41.811 -0.193 RESID 5 (D): H 8.261 8.261 8.431 -0.170 RESID 6 (L): N 121.097 121.097 122.926 -1.829 RESID 6 (L): C 176.291 176.291 174.971 1.320 RESID 6 (L): CA 54.140 54.140 55.004 -0.864 RESID 6 (L): CB 43.298 43.298 40.594 2.704 RESID 6 (L): H 8.283 8.283 7.768 0.515 RESID 7 (E): N 121.518 121.518 123.674 -2.156 RESID 7 (E): C 176.537 176.537 175.842 0.695 RESID 7 (E): CA 54.411 54.411 55.118 -0.707 RESID 7 (E): CB 33.355 33.355 31.100 2.255 RESID 7 (E): H 9.137 9.137 8.547 0.590 RESID 8 (L): N 117.214 117.214 121.876 -4.662 RESID 8 (L): C 178.166 178.166 174.875 3.291 RESID 8 (L): CA 53.556 53.556 52.320 1.236 RESID 8 (L): CB 44.193 44.193 44.638 -0.445 RESID 8 (L): H 8.295 8.295 8.143 0.152 RESID 9 (E): N 120.924 120.924 116.925 3.999 RESID 9 (E): C 175.277 175.277 174.644 0.633 RESID 9 (E): CA 55.153 55.153 54.608 0.545 RESID 9 (E): CB 34.328 34.328 33.389 0.939 RESID 9 (E): H 8.667 8.667 8.584 0.083 RESID 10 (R): N 132.313 132.313 121.258 11.055 RESID 10 (R): C 175.970 175.970 175.245 0.725 RESID 10 (R): CA 59.205 59.205 56.969 2.236 RESID 10 (R): CB 28.592 28.592 29.964 -1.372 RESID 10 (R): H 9.451 9.451 8.546 0.905 RESID 11 (A): N 126.988 126.988 125.895 1.093 RESID 11 (A): C 177.051 177.051 176.002 1.049 RESID 11 (A): CA 52.299 52.299 52.347 -0.048 RESID 11 (A): CB 23.608 23.608 22.069 1.539 RESID 11 (A): H 9.053 9.053 8.459 0.594 RESID 12 (A): N 116.145 116.145 119.395 -3.250 RESID 12 (A): C 175.963 175.963 174.397 1.566 RESID 12 (A): CA 51.944 51.944 51.888 0.056 RESID 12 (A): CB 22.415 22.415 20.080 2.335 RESID 12 (A): H 7.662 7.662 7.734 -0.072 RESID 13 (D): N 119.698 119.698 117.918 1.780 RESID 13 (D): C 176.304 176.304 176.018 0.286 RESID 13 (D): CA 54.141 54.141 52.464 1.677 RESID 13 (D): CB 41.541 41.541 43.009 -1.468 RESID 13 (D): H 8.554 8.554 8.361 0.193 RESID 14 (V): N 121.604 121.604 121.642 -0.038 RESID 14 (V): C 174.782 174.782 174.991 -0.209 RESID 14 (V): CA 63.357 63.357 63.396 -0.039 RESID 14 (V): CB 29.899 29.899 30.977 -1.078 RESID 14 (V): H 8.957 8.957 8.496 0.461 RESID 15 (K): N 124.201 124.201 126.072 -1.871 RESID 15 (K): C 173.508 173.508 174.723 -1.215 RESID 15 (K): CA 54.779 54.779 54.949 -0.170 RESID 15 (K): CB 34.011 34.011 36.420 -2.409 RESID 15 (K): H 6.963 6.963 7.653 -0.690 RESID 16 (W): N 123.000 123.000 125.337 -2.337 RESID 16 (W): C 176.334 176.334 175.369 0.965 RESID 16 (W): CA 57.322 57.322 56.907 0.415 RESID 16 (W): CB 29.141 29.141 29.119 0.022 RESID 16 (W): H 8.820 8.820 8.622 0.198 RESID 17 (E): N 132.074 132.074 126.533 5.541 RESID 17 (E): C 176.750 176.750 175.883 0.867 RESID 17 (E): CA 54.573 54.573 56.120 -1.547 RESID 17 (E): CB 30.077 30.077 31.135 -1.058 RESID 17 (E): H 9.214 9.214 8.302 0.912 RESID 18 (D): N 126.592 126.592 122.670 3.922 RESID 18 (D): C 177.312 177.312 176.978 0.334 RESID 18 (D): CA 56.970 56.970 56.071 0.900 RESID 18 (D): CB 41.184 41.184 40.684 0.500 RESID 18 (D): H 8.734 8.734 8.333 0.401 RESID 19 (Q): N 117.887 117.887 119.607 -1.720 RESID 19 (Q): C 175.210 175.210 174.342 0.868 RESID 19 (Q): CA 55.079 55.079 53.901 1.178 RESID 19 (Q): CB 27.577 27.577 27.236 0.341 RESID 19 (Q): H 8.751 8.751 7.660 1.091 RESID 20 (A): N 123.133 123.133 122.740 0.393 RESID 20 (A): C 177.872 177.872 177.191 0.681 RESID 20 (A): CA 51.939 51.939 51.435 0.504 RESID 20 (A): CB 20.176 20.176 20.094 0.082 RESID 20 (A): H 7.358 7.358 7.467 -0.109 RESID 21 (E): N 121.158 121.158 123.460 -2.302 RESID 21 (E): C 174.814 174.814 174.177 0.637 RESID 21 (E): CA 56.439 56.439 56.976 -0.537 RESID 21 (E): CB 30.540 30.540 30.512 0.028 RESID 21 (E): H 8.068 8.068 8.537 -0.469 RESID 22 (I): N 123.532 123.532 121.463 2.069 RESID 22 (I): C 177.749 177.749 174.220 3.529 RESID 22 (I): CA 59.762 59.762 60.411 -0.649 RESID 22 (I): CB 38.823 38.823 41.598 -2.775 RESID 22 (I): H 8.253 8.253 8.096 0.157 RESID 23 (S): N 120.415 120.415 118.340 2.075 RESID 23 (S): C 178.931 178.931 173.727 5.204 RESID 23 (S): CA 57.297 57.297 57.693 -0.396 RESID 23 (S): CB 65.028 65.028 64.930 0.099 RESID 23 (S): H 8.826 8.826 8.274 0.552 RESID 24 (G): N 109.637 109.637 111.244 -1.607 RESID 24 (G): C 173.968 173.968 174.516 -0.548 RESID 24 (G): CA 44.986 44.986 45.076 -0.090 RESID 24 (G): H 8.344 8.344 7.924 0.420 RESID 25 (S): N 114.322 114.322 114.934 -0.612 RESID 25 (S): C 173.083 173.083 174.070 -0.987 RESID 25 (S): CA 57.817 57.817 58.804 -0.987 RESID 25 (S): CB 64.378 64.378 61.611 2.767 RESID 25 (S): H 7.512 7.512 8.108 -0.596 RESID 26 (S): N 112.681 112.681 118.324 -5.643 RESID 26 (S): C 172.520 172.520 173.384 -0.864 RESID 26 (S): CA 54.532 54.532 58.761 -4.229 RESID 26 (S): CB 63.513 63.513 63.278 0.235 RESID 26 (S): H 8.390 8.390 7.886 0.504 RESID 27 (P): C 175.326 175.326 176.339 -1.013 RESID 27 (P): CA 62.891 62.891 62.919 -0.028 RESID 27 (P): CB 32.122 32.122 32.101 0.021 RESID 28 (I): N 117.805 117.805 118.795 -0.990 RESID 28 (I): C 176.830 176.830 176.494 0.336 RESID 28 (I): CA 60.928 60.928 60.285 0.643 RESID 28 (I): CB 38.464 38.464 36.226 2.238 RESID 28 (I): H 8.068 8.068 8.234 -0.166 RESID 29 (L): N 126.813 126.813 128.674 -1.861 RESID 29 (L): C 176.201 176.201 175.709 0.492 RESID 29 (L): CA 53.655 53.655 53.816 -0.161 RESID 29 (L): CB 46.154 46.154 45.048 1.105 RESID 29 (L): H 8.740 8.740 8.021 0.719 RESID 30 (S): N 118.818 118.818 116.626 2.192 RESID 30 (S): CA 58.364 58.364 57.676 0.688 RESID 30 (S): CB 63.522 63.522 63.707 -0.185 RESID 30 (S): H 8.920 8.920 8.484 0.436 RESID 31 (I): N 119.416 119.416 127.033 -7.617 RESID 31 (I): C 176.112 176.112 174.639 1.473 RESID 31 (I): CA 58.478 58.478 60.218 -1.740 RESID 31 (I): CB 42.961 42.961 42.080 0.881 RESID 31 (I): H 8.291 8.291 8.032 0.259 RESID 32 (T): N 115.858 115.858 116.476 -0.618 RESID 32 (T): C 173.764 173.764 174.680 -0.916 RESID 32 (T): CA 60.786 60.786 60.785 0.001 RESID 32 (T): CB 70.836 70.836 69.174 1.661 RESID 32 (T): H 8.908 8.908 8.404 0.504 RESID 33 (I): N 124.516 124.516 127.484 -2.968 RESID 33 (I): C 177.171 177.171 175.531 1.640 RESID 33 (I): CA 61.153 61.153 61.809 -0.656 RESID 33 (I): CB 39.260 39.260 39.202 0.058 RESID 33 (I): H 8.623 8.623 8.603 0.020 RESID 34 (S): N 123.627 123.627 121.729 1.898 RESID 34 (S): C 176.264 176.264 173.665 2.599 RESID 34 (S): CA 58.294 58.294 57.101 1.193 RESID 34 (S): CB 64.470 64.470 64.580 -0.110 RESID 34 (S): H 8.832 8.832 8.490 0.342 RESID 35 (E): N 119.589 119.589 125.851 -6.262 RESID 35 (E): C 176.550 176.550 175.603 0.947 RESID 35 (E): CA 59.132 59.132 59.165 -0.033 RESID 35 (E): CB 28.634 28.634 29.125 -0.491 RESID 35 (E): H 8.838 8.838 9.013 -0.175 RESID 36 (D): N 114.406 114.406 117.874 -3.468 RESID 36 (D): C 177.064 177.064 176.597 0.467 RESID 36 (D): CA 52.677 52.677 54.506 -1.829 RESID 36 (D): CB 39.890 39.890 41.853 -1.963 RESID 36 (D): H 7.709 7.709 8.310 -0.601 RESID 37 (G): N 107.447 107.447 108.299 -0.852 RESID 37 (G): C 175.396 175.396 175.283 0.113 RESID 37 (G): CA 46.784 46.784 45.160 1.624 RESID 37 (G): H 8.064 8.064 8.548 -0.484 RESID 38 (S): N 116.895 116.895 116.562 0.333 RESID 38 (S): C 174.769 174.769 173.080 1.689 RESID 38 (S): CA 58.731 58.731 57.329 1.402 RESID 38 (S): CB 63.539 63.539 64.968 -1.429 RESID 38 (S): H 8.033 8.033 7.806 0.227 RESID 39 (M): N 125.939 125.939 119.922 6.017 RESID 39 (M): C 176.098 176.098 175.371 0.727 RESID 39 (M): CA 55.144 55.144 54.697 0.447 RESID 39 (M): CB 34.528 34.528 35.598 -1.070 RESID 39 (M): H 9.170 9.170 8.213 0.957 RESID 40 (S): N 114.565 114.565 115.606 -1.041 RESID 40 (S): C 173.430 173.430 172.455 0.975 RESID 40 (S): CA 57.071 57.071 57.298 -0.227 RESID 40 (S): CB 65.778 65.778 66.937 -1.159 RESID 40 (S): H 8.443 8.443 8.866 -0.423 RESID 41 (I): N 124.144 124.144 121.256 2.888 RESID 41 (I): C 177.097 177.097 175.696 1.401 RESID 41 (I): CA 62.405 62.405 59.652 2.753 RESID 41 (I): CB 37.829 37.829 40.229 -2.400 RESID 41 (I): H 8.910 8.910 8.484 0.426 RESID 42 (K): N 129.562 129.562 126.103 3.459 RESID 42 (K): C 176.844 176.844 175.703 1.141 RESID 42 (K): CA 57.101 57.101 56.912 0.189 RESID 42 (K): CB 32.713 32.713 32.463 0.250 RESID 42 (K): H 8.661 8.661 8.702 -0.041 RESID 46 (E): H 8.296 8.296 8.735 -0.439 RESID 47 (E): N 122.151 122.151 126.722 -4.571 RESID 47 (E): C 177.260 177.260 176.901 0.359 RESID 47 (E): CA 56.772 56.772 56.225 0.547 RESID 47 (E): CB 29.912 29.912 29.880 0.032 RESID 47 (E): H 8.471 8.471 8.663 -0.192 RESID 48 (Q): N 121.644 121.644 118.837 2.807 RESID 48 (Q): C 176.917 176.917 174.195 2.722 RESID 48 (Q): CA 55.839 55.839 56.247 -0.408 RESID 48 (Q): CB 29.274 29.274 28.657 0.617 RESID 48 (Q): H 8.486 8.486 8.532 -0.046 RESID 49 (T): N 115.991 115.991 111.827 4.164 RESID 49 (T): C 175.373 175.373 172.680 2.693 RESID 49 (T): CA 61.987 61.987 63.154 -1.167 RESID 49 (T): CB 69.915 69.915 68.258 1.657 RESID 49 (T): H 8.271 8.271 8.371 -0.100 RESID 50 (L): N 124.864 124.864 125.201 -0.337 RESID 50 (L): C 178.744 178.744 176.812 1.932 RESID 50 (L): CA 55.600 55.600 55.681 -0.081 RESID 50 (L): CB 41.789 41.789 43.587 -1.798 RESID 50 (L): H 8.387 8.387 7.974 0.413 RESID 51 (G): N 109.791 109.791 107.487 2.304 RESID 51 (G): C 175.578 175.578 175.596 -0.018 RESID 51 (G): CA 45.461 45.461 46.609 -1.148 RESID 51 (G): H 8.442 8.442 8.111 0.331 RESID 54 (G): C 175.240 175.240 173.176 2.064 RESID 54 (G): CA 44.919 44.919 43.930 0.989 RESID 55 (S): N 115.566 115.566 114.389 1.177 RESID 55 (S): C 176.034 176.034 175.125 0.909 RESID 55 (S): CA 58.579 58.579 57.539 1.040 RESID 55 (S): CB 63.944 63.944 64.152 -0.208 RESID 55 (S): H 8.364 8.364 8.103 0.261 RESID 56 (G): N 110.809 110.809 112.047 -1.238 RESID 56 (G): C 175.569 175.569 175.028 0.541 RESID 56 (G): CA 45.599 45.599 44.588 1.011 RESID 56 (G): H 8.533 8.533 8.914 -0.381 RESID 59 (G): C 174.320 174.320 173.739 0.581 RESID 59 (G): CA 45.298 45.298 45.217 0.081 RESID 60 (E): N 121.154 121.154 119.647 1.507 RESID 60 (E): C 177.130 177.130 177.069 0.061 RESID 60 (E): CA 56.817 56.817 57.322 -0.505 RESID 60 (E): CB 29.884 29.884 29.993 -0.109 RESID 60 (E): H 8.309 8.309 8.498 -0.189 RESID 61 (F): N 120.679 120.679 117.562 3.117 RESID 61 (F): C 176.283 176.283 176.164 0.119 RESID 61 (F): CA 57.649 57.649 58.019 -0.370 RESID 61 (F): CB 39.121 39.121 39.757 -0.636 RESID 61 (F): H 8.336 8.336 7.994 0.342 RESID 62 (A): N 126.042 126.042 118.495 7.547 RESID 62 (A): C 178.416 178.416 176.129 2.287 RESID 62 (A): CA 52.718 52.718 52.369 0.349 RESID 62 (A): CB 19.000 19.000 19.919 -0.919 RESID 62 (A): H 8.117 8.117 8.182 -0.065 RESID 63 (G): N 107.177 107.177 107.698 -0.521 RESID 63 (G): C 174.354 174.354 173.648 0.706 RESID 63 (G): CA 45.255 45.255 44.648 0.607 RESID 63 (G): H 7.633 7.633 8.092 -0.459 RESID 64 (V): N 119.038 119.038 122.453 -3.415 RESID 64 (V): C 176.436 176.436 175.443 0.993 RESID 64 (V): CA 62.228 62.228 60.979 1.249 RESID 64 (V): CB 32.332 32.332 30.600 1.732 RESID 64 (V): H 7.828 7.828 8.549 -0.721 RESID 65 (L): N 125.286 125.286 121.262 4.024 RESID 65 (L): C 177.003 177.003 175.522 1.481 RESID 65 (L): CA 54.757 54.757 55.155 -0.398 RESID 65 (L): CB 41.759 41.759 40.061 1.698 RESID 65 (L): H 8.108 8.108 7.931 0.177 RESID 66 (W): N 121.659 121.659 123.014 -1.355 RESID 66 (W): C 176.126 176.126 175.737 0.389 RESID 66 (W): CA 56.961 56.961 56.069 0.892 RESID 66 (W): CB 29.776 29.776 29.719 0.057 RESID 66 (W): H 7.952 7.952 8.604 -0.652 RESID 67 (D): N 121.666 121.666 124.049 -2.383 RESID 67 (D): C 176.127 176.127 174.587 1.540 RESID 67 (D): CA 54.200 54.200 54.828 -0.628 RESID 67 (D): CB 41.457 41.457 42.227 -0.770 RESID 67 (D): H 8.266 8.266 8.162 0.104 RESID 68 (V): N 121.036 121.036 123.320 -2.284 RESID 68 (V): C 175.255 175.255 173.876 1.379 RESID 68 (V): CA 59.916 59.916 58.567 1.349 RESID 68 (V): CB 32.229 32.229 35.953 -3.724 RESID 68 (V): H 7.954 7.954 7.665 0.289 RESID 69 (P): C 177.494 177.494 175.582 1.912 RESID 69 (P): CA 63.246 63.246 62.940 0.306 RESID 69 (P): CB 31.634 31.634 29.306 2.328 RESID 70 (S): N 117.420 117.420 119.711 -2.291 RESID 70 (S): C 172.881 172.881 174.236 -1.355 RESID 70 (S): CA 56.807 56.807 56.518 0.289 RESID 70 (S): CB 63.403 63.403 62.804 0.599 RESID 70 (S): H 8.402 8.402 7.721 0.681 RESID 73 (P): C 177.762 177.762 176.410 1.352 RESID 73 (P): CA 63.000 63.000 62.242 0.758 RESID 73 (P): CB 31.595 31.595 30.552 1.043 RESID 74 (V): N 119.837 119.837 115.875 3.962 RESID 74 (V): C 177.459 177.459 177.438 0.021 RESID 74 (V): CA 62.384 62.384 62.127 0.257 RESID 74 (V): CB 32.410 32.410 31.597 0.813 RESID 74 (V): H 8.187 8.187 7.519 0.668 RESID 75 (G): N 112.072 112.072 109.149 2.923 RESID 75 (G): C 174.507 174.507 175.353 -0.846 RESID 75 (G): CA 45.145 45.145 46.048 -0.903 RESID 75 (G): H 8.430 8.430 8.421 0.009 RESID 76 (K): N 121.004 121.004 123.541 -2.537 RESID 76 (K): C 177.041 177.041 178.145 -1.104 RESID 76 (K): CA 56.142 56.142 56.123 0.018 RESID 76 (K): CB 32.895 32.895 32.182 0.713 RESID 76 (K): H 8.207 8.207 7.988 0.219 RESID 77 (A): N 124.982 124.982 120.936 4.046 RESID 77 (A): C 178.111 178.111 177.912 0.199 RESID 77 (A): CA 52.860 52.860 52.891 -0.031 RESID 77 (A): CB 18.986 18.986 18.161 0.825 RESID 77 (A): H 8.431 8.431 7.976 0.455 RESID 81 (D): N 119.416 119.416 117.437 1.979 RESID 81 (D): C 177.906 177.906 175.301 2.605 RESID 81 (D): CA 55.828 55.828 53.537 2.291 RESID 81 (D): CB 40.359 40.359 44.135 -3.776 RESID 81 (D): H 7.783 7.783 8.626 -0.843 RESID 82 (G): N 107.560 107.560 107.141 0.419 RESID 82 (G): C 172.007 172.007 172.451 -0.444 RESID 82 (G): CA 45.403 45.403 45.643 -0.240 RESID 82 (G): H 8.798 8.798 8.922 -0.124 RESID 83 (A): N 122.533 122.533 123.825 -1.292 RESID 83 (A): C 177.344 177.344 176.357 0.987 RESID 83 (A): CA 50.920 50.920 51.870 -0.951 RESID 83 (A): CB 19.604 19.604 20.168 -0.564 RESID 83 (A): H 9.377 9.377 7.939 1.438 RESID 84 (Y): N 122.717 122.717 121.865 0.852 RESID 84 (Y): C 175.579 175.579 175.375 0.204 RESID 84 (Y): CA 57.131 57.131 57.396 -0.265 RESID 84 (Y): CB 42.788 42.788 42.916 -0.128 RESID 84 (Y): H 9.506 9.506 8.795 0.711 RESID 85 (R): N 116.594 116.594 123.745 -7.151 RESID 85 (R): C 175.587 175.587 175.333 0.254 RESID 85 (R): CA 55.330 55.330 55.685 -0.355 RESID 85 (R): CB 32.676 32.676 31.576 1.101 RESID 85 (R): H 9.170 9.170 8.541 0.629 RESID 86 (I): N 121.076 121.076 118.037 3.039 RESID 86 (I): C 176.096 176.096 173.783 2.313 RESID 86 (I): CA 61.131 61.131 59.407 1.724 RESID 86 (I): CB 38.654 38.654 41.890 -3.236 RESID 86 (I): H 8.816 8.816 8.716 0.100 RESID 87 (K): N 126.301 126.301 124.231 2.070 RESID 87 (K): C 174.688 174.688 174.426 0.262 RESID 87 (K): CA 54.547 54.547 54.657 -0.110 RESID 87 (K): CB 35.732 35.732 36.696 -0.964 RESID 87 (K): H 9.562 9.562 8.866 0.696 RESID 88 (Q): N 121.343 121.343 123.761 -2.418 RESID 88 (Q): C 176.135 176.135 174.596 1.539 RESID 88 (Q): CA 54.389 54.389 53.708 0.681 RESID 88 (Q): CB 32.781 32.781 33.296 -0.515 RESID 88 (Q): H 9.180 9.180 8.682 0.498 RESID 89 (K): N 131.180 131.180 123.472 7.708 RESID 89 (K): C 176.300 176.300 175.883 0.417 RESID 89 (K): CA 57.509 57.509 55.559 1.950 RESID 89 (K): CB 32.282 32.282 32.390 -0.108 RESID 89 (K): H 9.184 9.184 8.280 0.904 RESID 90 (G): N 115.574 115.574 110.391 5.183 RESID 90 (G): C 175.100 175.100 172.901 2.199 RESID 90 (G): CA 44.353 44.353 45.083 -0.730 RESID 90 (G): H 7.976 7.976 8.317 -0.341 RESID 91 (I): N 120.578 120.578 117.354 3.224 RESID 91 (I): C 176.607 176.607 174.917 1.690 RESID 91 (I): CA 58.446 58.446 62.051 -3.605 RESID 91 (I): CB 37.677 37.677 37.117 0.560 RESID 91 (I): H 8.412 8.412 8.385 0.027 RESID 92 (L): N 118.690 118.690 117.095 1.595 RESID 92 (L): C 177.453 177.453 176.180 1.273 RESID 92 (L): CA 54.556 54.556 55.116 -0.560 RESID 92 (L): CB 41.478 41.478 40.111 1.367 RESID 92 (L): H 8.300 8.300 7.862 0.438 RESID 93 (G): N 107.203 107.203 103.447 3.756 RESID 93 (G): C 174.004 174.004 171.628 2.376 RESID 93 (G): CA 44.548 44.548 45.788 -1.240 RESID 93 (G): H 7.405 7.405 7.429 -0.024 RESID 94 (Y): N 120.715 120.715 119.714 1.001 RESID 94 (Y): C 177.338 177.338 175.225 2.113 RESID 94 (Y): CA 58.629 58.629 56.623 2.006 RESID 94 (Y): CB 40.670 40.670 38.228 2.442 RESID 94 (Y): H 8.964 8.964 8.685 0.279 RESID 95 (S): N 115.389 115.389 118.320 -2.931 RESID 95 (S): C 174.208 174.208 173.622 0.586 RESID 95 (S): CA 57.526 57.526 56.905 0.621 RESID 95 (S): CB 65.490 65.490 64.988 0.502 RESID 95 (S): H 8.603 8.603 8.375 0.228 RESID 96 (Q): N 125.159 125.159 125.492 -0.333 RESID 96 (Q): CA 56.214 56.214 55.394 0.820 RESID 96 (Q): CB 28.207 28.207 27.735 0.472 RESID 96 (Q): H 9.368 9.368 9.055 0.313 RESID 97 (I): N 119.920 119.920 117.812 2.108 RESID 97 (I): C 175.406 175.406 175.340 0.066 RESID 97 (I): CA 60.743 60.743 61.154 -0.411 RESID 97 (I): CB 38.883 38.883 40.127 -1.244 RESID 97 (I): H 8.646 8.646 8.570 0.076 RESID 98 (G): N 107.772 107.772 107.201 0.571 RESID 98 (G): C 171.754 171.754 172.336 -0.582 RESID 98 (G): CA 46.304 46.304 43.210 3.094 RESID 98 (G): H 7.696 7.696 7.846 -0.150 RESID 99 (A): N 123.594 123.594 120.750 2.844 RESID 99 (A): C 176.061 176.061 176.459 -0.398 RESID 99 (A): CA 50.975 50.975 50.107 0.868 RESID 99 (A): CB 23.502 23.502 22.475 1.027 RESID 99 (A): H 9.138 9.138 8.226 0.912 RESID 100 (G): N 104.159 104.159 109.207 -5.048 RESID 100 (G): C 173.928 173.928 172.040 1.888 RESID 100 (G): CA 46.905 46.905 43.948 2.957 RESID 100 (G): H 8.789 8.789 8.875 -0.086 RESID 101 (V): N 115.725 115.725 119.386 -3.661 RESID 101 (V): C 175.575 175.575 173.263 2.312 RESID 101 (V): CA 59.960 59.960 60.915 -0.955 RESID 101 (V): CB 36.539 36.539 34.233 2.306 RESID 101 (V): H 8.390 8.390 7.533 0.857 RESID 102 (Y): N 134.432 134.432 130.936 3.496 RESID 102 (Y): C 175.713 175.713 173.698 2.015 RESID 102 (Y): CA 57.449 57.449 56.045 1.403 RESID 102 (Y): CB 41.243 41.243 42.040 -0.797 RESID 102 (Y): H 10.090 10.090 9.081 1.009 RESID 103 (K): N 127.768 127.768 126.632 1.136 RESID 103 (K): C 175.474 175.474 175.162 0.312 RESID 103 (K): CA 56.447 56.447 54.442 2.005 RESID 103 (K): CB 36.408 36.408 35.440 0.968 RESID 103 (K): H 8.975 8.975 8.466 0.509 RESID 104 (E): N 126.073 126.073 122.876 3.197 RESID 104 (E): C 177.314 177.314 176.689 0.625 RESID 104 (E): CA 56.763 56.763 57.255 -0.492 RESID 104 (E): CB 27.964 27.964 27.497 0.467 RESID 104 (E): H 9.303 9.303 9.084 0.219 RESID 105 (G): N 104.651 104.651 105.580 -0.929 RESID 105 (G): C 174.420 174.420 174.446 -0.026 RESID 105 (G): CA 45.847 45.847 45.266 0.582 RESID 105 (G): H 8.586 8.586 7.679 0.907 RESID 106 (T): N 117.019 117.019 119.607 -2.588 RESID 106 (T): C 172.846 172.846 172.596 0.250 RESID 106 (T): CA 60.955 60.955 62.020 -1.065 RESID 106 (T): CB 71.878 71.878 69.157 2.721 RESID 106 (T): H 7.478 7.478 7.274 0.204 RESID 107 (F): N 126.127 126.127 128.171 -2.044 RESID 107 (F): C 173.267 173.267 173.684 -0.417 RESID 107 (F): CA 57.375 57.375 56.368 1.007 RESID 107 (F): CB 40.046 40.046 42.106 -2.060 RESID 107 (F): H 9.007 9.007 8.442 0.565 RESID 108 (H): N 126.799 126.799 125.429 1.370 RESID 108 (H): C 174.178 174.178 173.864 0.314 RESID 108 (H): CA 55.778 55.778 55.015 0.763 RESID 108 (H): CB 30.587 30.587 32.002 -1.415 RESID 108 (H): H 7.972 7.972 8.138 -0.166 RESID 109 (T): N 116.641 116.641 115.653 0.988 RESID 109 (T): C 173.754 173.754 172.961 0.793 RESID 109 (T): CA 60.602 60.602 59.592 1.010 RESID 109 (T): CB 67.918 67.918 70.747 -2.829 RESID 109 (T): H 8.946 8.946 9.234 -0.288 RESID 110 (M): N 116.709 116.709 119.268 -2.559 RESID 110 (M): C 177.998 177.998 176.035 1.963 RESID 110 (M): CA 55.200 55.200 54.214 0.986 RESID 110 (M): CB 33.671 33.671 33.190 0.481 RESID 110 (M): H 8.638 8.638 8.759 -0.121 RESID 111 (W): N 125.294 125.294 121.612 3.682 RESID 111 (W): C 178.725 178.725 178.292 0.433 RESID 111 (W): CA 61.379 61.379 60.977 0.402 RESID 111 (W): CB 27.279 27.279 31.482 -4.203 RESID 111 (W): H 7.426 7.426 8.500 -1.074 RESID 112 (H): N 111.409 111.409 118.515 -7.106 RESID 112 (H): C 175.936 175.936 176.508 -0.572 RESID 112 (H): CA 58.899 58.899 58.800 0.099 RESID 112 (H): CB 28.972 28.972 28.706 0.266 RESID 112 (H): H 9.145 9.145 8.500 0.645 RESID 113 (V): N 119.200 119.200 113.816 5.384 RESID 113 (V): C 176.295 176.295 176.402 -0.107 RESID 113 (V): CA 65.278 65.278 63.844 1.434 RESID 113 (V): CB 30.980 30.980 31.616 -0.635 RESID 113 (V): H 7.044 7.044 7.530 -0.486 RESID 114 (T): N 100.665 100.665 112.620 -11.955 RESID 114 (T): CA 60.972 60.972 60.468 0.504 RESID 114 (T): CB 69.811 69.811 70.618 -0.808 RESID 114 (T): H 6.258 6.258 7.720 -1.462 RESID 115 (R): N 120.963 120.963 120.826 0.137 RESID 115 (R): C 176.193 176.193 175.807 0.386 RESID 115 (R): CA 56.335 56.335 53.182 3.153 RESID 115 (R): CB 31.507 31.507 30.420 1.087 RESID 115 (R): H 8.904 8.904 8.633 0.271 RESID 116 (G): N 100.910 100.910 106.640 -5.730 RESID 116 (G): C 173.731 173.731 173.254 0.477 RESID 116 (G): CA 44.962 44.962 45.065 -0.103 RESID 116 (G): H 6.809 6.809 7.743 -0.934 RESID 117 (A): N 120.615 120.615 121.254 -0.639 RESID 117 (A): C 178.516 178.516 175.586 2.930 RESID 117 (A): CA 52.264 52.264 50.326 1.938 RESID 117 (A): CB 19.398 19.398 21.523 -2.125 RESID 117 (A): H 7.333 7.333 7.610 -0.277 RESID 118 (V): N 120.310 120.310 119.439 0.871 RESID 118 (V): C 174.718 174.718 174.619 0.099 RESID 118 (V): CA 58.428 58.428 60.839 -2.411 RESID 118 (V): CB 31.917 31.917 33.365 -1.448 RESID 118 (V): H 8.421 8.421 8.087 0.334 RESID 119 (L): N 122.335 122.335 125.127 -2.792 RESID 119 (L): C 176.670 176.670 176.122 0.548 RESID 119 (L): CA 52.937 52.937 53.777 -0.840 RESID 119 (L): CB 44.403 44.403 43.503 0.900 RESID 119 (L): H 7.921 7.921 8.188 -0.267 RESID 120 (M): N 116.682 116.682 112.647 4.035 RESID 120 (M): HA 4.313 4.313 4.893 -0.580 RESID 120 (M): CB 14.262 14.262 35.137 -20.875 RESID 120 (M): H 8.260 8.260 8.757 -0.497 RESID 121 (H): N 119.848 119.848 121.397 -1.549 RESID 121 (H): C 175.263 175.263 175.071 0.192 RESID 121 (H): CA 56.430 56.430 55.150 1.280 RESID 121 (H): CB 32.123 32.123 29.881 2.243 RESID 121 (H): H 8.821 8.821 8.429 0.392 RESID 122 (K): N 128.348 128.348 127.173 1.175 RESID 122 (K): C 177.400 177.400 176.435 0.965 RESID 122 (K): CA 57.092 57.092 56.510 0.582 RESID 122 (K): CB 29.525 29.525 30.088 -0.563 RESID 122 (K): H 9.511 9.511 8.978 0.533 RESID 123 (G): N 104.334 104.334 102.285 2.049 RESID 123 (G): C 174.443 174.443 173.957 0.486 RESID 123 (G): CA 45.310 45.310 44.809 0.501 RESID 123 (G): H 8.780 8.780 8.129 0.651 RESID 124 (K): N 121.861 121.861 123.302 -1.441 RESID 124 (K): C 175.658 175.658 175.468 0.190 RESID 124 (K): CA 55.025 55.025 54.323 0.702 RESID 124 (K): CB 33.198 33.198 32.531 0.668 RESID 124 (K): H 7.884 7.884 7.937 -0.053 RESID 125 (R): N 123.381 123.381 125.823 -2.442 RESID 125 (R): C 177.103 177.103 175.483 1.620 RESID 125 (R): CA 56.187 56.187 55.963 0.224 RESID 125 (R): CB 31.811 31.811 31.560 0.251 RESID 125 (R): H 8.408 8.408 8.649 -0.241 RESID 126 (I): N 125.675 125.675 124.165 1.510 RESID 126 (I): C 175.636 175.636 173.710 1.926 RESID 126 (I): CA 61.145 61.145 60.039 1.106 RESID 126 (I): CB 39.048 39.048 42.124 -3.076 RESID 126 (I): H 9.392 9.392 8.614 0.778 RESID 127 (E): N 125.106 125.106 127.964 -2.858 RESID 127 (E): C 175.572 175.572 175.131 0.441 RESID 127 (E): CA 54.564 54.564 54.054 0.510 RESID 127 (E): CB 29.392 29.392 29.335 0.057 RESID 127 (E): H 8.656 8.656 8.640 0.016 RESID 129 (S): C 174.227 174.227 174.050 0.177 RESID 129 (S): CA 59.132 59.132 58.732 0.400 RESID 129 (S): CB 65.312 65.312 65.257 0.055 RESID 130 (W): N 123.643 123.643 123.287 0.356 RESID 130 (W): C 173.323 173.323 173.776 -0.453 RESID 130 (W): CA 58.046 58.046 57.428 0.618 RESID 130 (W): CB 30.110 30.110 32.917 -2.807 RESID 130 (W): H 7.872 7.872 8.263 -0.391 RESID 131 (A): N 125.303 125.303 128.905 -3.602 RESID 131 (A): C 175.239 175.239 174.717 0.522 RESID 131 (A): CA 51.751 51.751 52.013 -0.262 RESID 131 (A): CB 22.736 22.736 21.521 1.214 RESID 131 (A): H 7.125 7.125 7.863 -0.738 RESID 132 (D): N 117.019 117.019 123.348 -6.329 RESID 132 (D): C 176.939 176.939 176.521 0.418 RESID 132 (D): CA 53.270 53.270 53.635 -0.365 RESID 132 (D): CB 43.930 43.930 43.779 0.151 RESID 132 (D): H 7.478 7.478 8.821 -1.343 RESID 133 (V): N 125.305 125.305 119.902 5.403 RESID 133 (V): C 177.366 177.366 175.799 1.567 RESID 133 (V): CA 65.864 65.864 63.909 1.955 RESID 133 (V): CB 30.649 30.649 31.644 -0.995 RESID 133 (V): H 8.319 8.319 8.207 0.112 RESID 134 (K): N 120.649 120.649 119.052 1.597 RESID 134 (K): C 178.941 178.941 177.356 1.585 RESID 134 (K): CA 59.541 59.541 58.355 1.185 RESID 134 (K): CB 31.672 31.672 32.287 -0.615 RESID 134 (K): H 7.707 7.707 7.971 -0.264 RESID 135 (K): N 115.496 115.496 116.483 -0.987 RESID 135 (K): C 176.980 176.980 175.763 1.217 RESID 135 (K): CA 57.092 57.092 55.876 1.216 RESID 135 (K): CB 33.285 33.285 33.098 0.187 RESID 135 (K): H 7.589 7.589 8.087 -0.498 RESID 136 (D): N 116.809 116.809 118.568 -1.759 RESID 136 (D): C 175.653 175.653 174.936 0.717 RESID 136 (D): CA 54.359 54.359 55.095 -0.736 RESID 136 (D): CB 37.604 37.604 39.685 -2.081 RESID 136 (D): H 7.989 7.989 7.856 0.133 RESID 137 (L): N 117.085 117.085 118.856 -1.771 RESID 137 (L): C 175.118 175.118 175.165 -0.047 RESID 137 (L): CA 54.467 54.467 54.099 0.368 RESID 137 (L): CB 46.512 46.512 45.669 0.843 RESID 137 (L): H 7.761 7.761 8.456 -0.695 RESID 138 (I): N 117.920 117.920 122.514 -4.594 RESID 138 (I): C 172.151 172.151 174.730 -2.579 RESID 138 (I): CA 60.392 60.392 60.545 -0.153 RESID 138 (I): CB 41.626 41.626 41.603 0.023 RESID 138 (I): H 8.631 8.631 8.814 -0.183 RESID 139 (S): N 120.911 120.911 119.505 1.406 RESID 139 (S): C 174.585 174.585 172.730 1.855 RESID 139 (S): CA 57.041 57.041 56.980 0.061 RESID 139 (S): CB 67.794 67.794 66.969 0.826 RESID 139 (S): H 10.014 10.014 9.031 0.983 RESID 140 (Y): N 120.343 120.343 122.212 -1.869 RESID 140 (Y): C 176.448 176.448 175.585 0.863 RESID 140 (Y): CA 57.366 57.366 57.930 -0.564 RESID 140 (Y): CB 41.005 41.005 41.489 -0.484 RESID 140 (Y): H 9.434 9.434 8.441 0.993 RESID 141 (G): N 112.307 112.307 113.221 -0.914 RESID 141 (G): C 173.853 173.853 173.710 0.143 RESID 141 (G): CA 46.067 46.067 44.543 1.524 RESID 141 (G): H 8.438 8.438 8.722 -0.284 RESID 142 (G): N 107.578 107.578 107.852 -0.274 RESID 142 (G): C 173.376 173.376 172.811 0.565 RESID 142 (G): CA 44.472 44.472 45.002 -0.529 RESID 142 (G): H 7.476 7.476 7.542 -0.066 RESID 143 (G): N 105.755 105.755 106.398 -0.643 RESID 143 (G): C 173.011 173.011 173.820 -0.809 RESID 143 (G): CA 43.928 43.928 43.729 0.199 RESID 143 (G): H 8.367 8.367 8.328 0.039 RESID 144 (W): N 119.398 119.398 123.001 -3.603 RESID 144 (W): C 179.015 179.015 174.361 4.654 RESID 144 (W): CA 59.983 59.983 57.260 2.723 RESID 144 (W): CB 29.717 29.717 28.720 0.997 RESID 144 (W): H 8.013 8.013 7.114 0.899 RESID 145 (K): N 127.239 127.239 123.525 3.714 RESID 145 (K): C 177.583 177.583 173.656 3.927 RESID 145 (K): CA 54.198 54.198 55.008 -0.809 RESID 145 (K): CB 34.922 34.922 35.327 -0.405 RESID 145 (K): H 11.388 11.388 7.571 3.817 RESID 146 (L): N 117.331 117.331 123.412 -6.081 RESID 146 (L): C 177.962 177.962 175.526 2.436 RESID 146 (L): CA 55.294 55.294 56.464 -1.170 RESID 146 (L): CB 38.844 38.844 43.407 -4.563 RESID 146 (L): H 5.842 5.842 8.568 -2.726 RESID 147 (E): N 120.679 120.679 118.614 2.065 RESID 147 (E): C 177.813 177.813 176.149 1.664 RESID 147 (E): CA 56.067 56.067 56.618 -0.551 RESID 147 (E): CB 32.477 32.477 31.369 1.108 RESID 147 (E): H 9.137 9.137 7.864 1.273 RESID 148 (G): N 108.928 108.928 108.654 0.274 RESID 148 (G): C 173.596 173.596 172.582 1.014 RESID 148 (G): CA 46.572 46.572 45.360 1.212 RESID 148 (G): H 7.737 7.737 8.149 -0.412 RESID 149 (E): N 125.431 125.431 122.190 3.241 RESID 149 (E): C 176.088 176.088 174.928 1.160 RESID 149 (E): CA 54.544 54.544 55.229 -0.685 RESID 149 (E): CB 32.087 32.087 32.690 -0.603 RESID 149 (E): H 8.778 8.778 8.420 0.358 RESID 150 (W): N 129.539 129.539 126.343 3.196 RESID 150 (W): C 175.394 175.394 174.806 0.588 RESID 150 (W): CA 59.394 59.394 56.619 2.775 RESID 150 (W): CB 27.694 27.694 30.446 -2.752 RESID 150 (W): H 9.492 9.492 8.439 1.053 RESID 151 (K): N 130.080 130.080 127.785 2.295 RESID 151 (K): C 173.707 173.707 173.919 -0.212 RESID 151 (K): CA 53.896 53.896 54.460 -0.564 RESID 151 (K): CB 33.185 33.185 34.938 -1.753 RESID 151 (K): H 7.342 7.342 7.664 -0.322 RESID 152 (E): N 121.134 121.134 122.700 -1.566 RESID 152 (E): C 177.820 177.820 176.458 1.362 RESID 152 (E): CA 57.624 57.624 57.536 0.088 RESID 152 (E): CB 28.808 28.808 29.674 -0.866 RESID 152 (E): H 7.520 7.520 8.172 -0.652 RESID 153 (G): N 112.956 112.956 114.121 -1.165 RESID 153 (G): C 174.929 174.929 174.196 0.733 RESID 153 (G): CA 45.126 45.126 45.310 -0.184 RESID 153 (G): H 7.877 7.877 8.680 -0.803 RESID 154 (E): N 119.757 119.757 121.835 -2.078 RESID 154 (E): C 178.104 178.104 176.396 1.708 RESID 154 (E): CA 56.330 56.330 55.551 0.779 RESID 154 (E): CB 30.049 30.049 30.763 -0.714 RESID 154 (E): H 7.888 7.888 8.579 -0.691 RESID 155 (E): C 176.332 176.332 175.209 1.123 RESID 155 (E): CA 57.259 57.259 55.353 1.906 RESID 155 (E): CB 31.415 31.415 31.278 0.137 RESID 156 (V): N 109.669 109.669 114.299 -4.630 RESID 156 (V): C 175.639 175.639 174.010 1.629 RESID 156 (V): CA 58.758 58.758 59.696 -0.938 RESID 156 (V): CB 35.717 35.717 34.157 1.560 RESID 156 (V): H 8.815 8.815 8.140 0.675 RESID 157 (Q): N 116.392 116.392 120.309 -3.917 RESID 157 (Q): C 176.745 176.745 174.194 2.551 RESID 157 (Q): CA 53.863 53.863 53.454 0.409 RESID 157 (Q): CB 29.762 29.762 33.101 -3.339 RESID 157 (Q): H 9.084 9.084 7.968 1.116 RESID 158 (V): N 121.041 121.041 117.818 3.223 RESID 158 (V): C 175.316 175.316 174.615 0.701 RESID 158 (V): CA 61.477 61.477 58.891 2.586 RESID 158 (V): CB 31.391 31.391 34.694 -3.303 RESID 158 (V): H 8.896 8.896 8.695 0.201 RESID 159 (L): N 131.624 131.624 125.859 5.765 RESID 159 (L): C 173.643 173.643 176.702 -3.059 RESID 159 (L): CA 53.179 53.179 53.962 -0.783 RESID 159 (L): CB 39.144 39.144 40.481 -1.337 RESID 159 (L): H 8.280 8.280 8.011 0.269 RESID 160 (A): N 123.063 123.063 127.019 -3.956 RESID 160 (A): C 179.069 179.069 176.904 2.165 RESID 160 (A): CA 52.516 52.516 50.837 1.679 RESID 160 (A): CB 16.726 16.726 18.928 -2.203 RESID 160 (A): H 7.798 7.798 8.592 -0.794 RESID 161 (L): N 129.664 129.664 125.511 4.153 RESID 161 (L): C 175.504 175.504 176.527 -1.023 RESID 161 (L): CA 52.168 52.168 55.184 -3.016 RESID 161 (L): CB 38.848 38.848 41.340 -2.492 RESID 161 (L): H 7.838 7.838 7.931 -0.093 RESID 162 (E): N 120.301 120.301 123.728 -3.427 RESID 162 (E): C 176.904 176.904 175.375 1.529 RESID 162 (E): CA 54.846 54.846 53.617 1.229 RESID 162 (E): CB 29.629 29.629 29.739 -0.110 RESID 162 (E): H 7.987 7.987 8.308 -0.321 RESID 163 (P): C 178.600 178.600 177.564 1.036 RESID 163 (P): CA 63.797 63.797 64.004 -0.207 RESID 163 (P): CB 31.636 31.636 31.134 0.501 RESID 164 (G): N 111.390 111.390 114.373 -2.983 RESID 164 (G): C 174.128 174.128 173.753 0.375 RESID 164 (G): CA 45.905 45.905 45.677 0.228 RESID 164 (G): H 8.890 8.890 8.613 0.277 RESID 165 (K): N 118.153 118.153 118.531 -0.378 RESID 165 (K): C 177.003 177.003 174.791 2.212 RESID 165 (K): CA 53.747 53.747 54.321 -0.574 RESID 165 (K): CB 35.003 35.003 34.728 0.275 RESID 165 (K): H 7.748 7.748 7.855 -0.107 RESID 166 (N): N 120.270 120.270 119.622 0.648 RESID 166 (N): C 174.540 174.540 174.227 0.313 RESID 166 (N): CA 52.401 52.401 51.739 0.662 RESID 166 (N): CB 36.257 36.257 38.445 -2.188 RESID 166 (N): H 8.753 8.753 8.403 0.350 RESID 167 (P): C 175.435 175.435 176.230 -0.795 RESID 167 (P): CA 63.809 63.809 63.166 0.643 RESID 167 (P): CB 31.247 31.247 32.280 -1.033 RESID 168 (R): N 122.982 122.982 123.464 -0.482 RESID 168 (R): C 172.844 172.844 175.652 -2.808 RESID 168 (R): CA 55.388 55.388 55.413 -0.026 RESID 168 (R): CB 33.399 33.399 31.512 1.887 RESID 168 (R): H 7.881 7.881 8.428 -0.547 RESID 169 (A): N 126.914 126.914 128.501 -1.587 RESID 169 (A): C 177.504 177.504 176.410 1.094 RESID 169 (A): CA 50.426 50.426 51.522 -1.096 RESID 169 (A): CB 19.823 19.823 19.283 0.540 RESID 169 (A): H 8.492 8.492 8.696 -0.204 RESID 170 (V): N 122.053 122.053 125.758 -3.705 RESID 170 (V): C 174.560 174.560 174.600 -0.040 RESID 170 (V): CA 61.814 61.814 60.995 0.819 RESID 170 (V): CB 33.817 33.817 32.590 1.227 RESID 170 (V): H 8.449 8.449 8.365 0.084 RESID 171 (Q): N 129.880 129.880 128.221 1.659 RESID 171 (Q): C 174.334 174.334 174.874 -0.540 RESID 171 (Q): CA 54.400 54.400 54.555 -0.155 RESID 171 (Q): CB 30.968 30.968 31.310 -0.342 RESID 171 (Q): H 9.370 9.370 8.621 0.749 RESID 172 (T): N 117.396 117.396 119.181 -1.785 RESID 172 (T): C 171.373 171.373 172.694 -1.321 RESID 172 (T): CA 60.663 60.663 60.530 0.133 RESID 172 (T): CB 70.489 70.489 70.835 -0.346 RESID 172 (T): H 9.106 9.106 8.921 0.185 RESID 173 (K): N 127.433 127.433 126.344 1.089 RESID 173 (K): C 174.147 174.147 174.947 -0.800 RESID 173 (K): CA 53.075 53.075 54.795 -1.720 RESID 173 (K): CB 32.211 32.211 32.263 -0.052 RESID 173 (K): H 7.956 7.956 8.542 -0.586 RESID 174 (P): C 179.171 179.171 176.188 2.983 RESID 175 (G): N 107.331 107.331 108.924 -1.593 RESID 175 (G): C 173.176 173.176 171.849 1.327 RESID 175 (G): CA 43.346 43.346 44.408 -1.062 RESID 175 (G): H 8.669 8.669 8.220 0.449 RESID 176 (L): N 117.403 117.403 116.246 1.157 RESID 176 (L): C 176.252 176.252 174.234 2.018 RESID 176 (L): CA 54.271 54.271 52.890 1.381 RESID 176 (L): CB 46.561 46.561 45.712 0.849 RESID 176 (L): H 8.561 8.561 8.281 0.280 RESID 177 (F): N 119.142 119.142 113.893 5.249 RESID 177 (F): C 176.576 176.576 173.926 2.650 RESID 177 (F): CA 53.325 53.325 55.503 -2.178 RESID 177 (F): CB 39.220 39.220 41.744 -2.524 RESID 177 (F): H 9.447 9.447 8.437 1.010 RESID 178 (K): N 122.467 122.467 121.041 1.426 RESID 178 (K): C 177.014 177.014 176.439 0.575 RESID 178 (K): CA 55.933 55.933 55.689 0.244 RESID 178 (K): CB 31.850 31.850 32.528 -0.678 RESID 178 (K): H 9.252 9.252 8.835 0.417 RESID 179 (T): N 115.155 115.155 117.583 -2.428 RESID 179 (T): C 176.117 176.117 175.631 0.486 RESID 179 (T): CA 59.964 59.964 60.630 -0.666 RESID 179 (T): CB 72.252 72.252 70.628 1.624 RESID 179 (T): H 8.049 8.049 8.380 -0.331 RESID 180 (N): C 176.004 176.004 176.290 -0.286 RESID 180 (N): CA 55.133 55.133 55.529 -0.396 RESID 180 (N): CB 37.213 37.213 38.388 -1.175 RESID 181 (A): N 122.050 122.050 121.802 0.248 RESID 181 (A): C 177.328 177.328 177.891 -0.563 RESID 181 (A): CA 51.689 51.689 52.002 -0.313 RESID 181 (A): CB 19.432 19.432 19.564 -0.132 RESID 181 (A): H 8.341 8.341 7.681 0.660 RESID 182 (G): N 107.872 107.872 106.337 1.535 RESID 182 (G): C 174.632 174.632 173.313 1.319 RESID 182 (G): CA 44.560 44.560 44.714 -0.154 RESID 182 (G): H 7.488 7.488 8.063 -0.575 RESID 183 (T): N 116.595 116.595 114.272 2.323 RESID 183 (T): C 175.185 175.185 172.892 2.293 RESID 183 (T): CA 61.589 61.589 61.955 -0.366 RESID 183 (T): CB 70.938 70.938 70.089 0.849 RESID 183 (T): H 8.703 8.703 8.015 0.688 RESID 184 (I): N 123.398 123.398 121.846 1.552 RESID 184 (I): C 175.703 175.703 173.030 2.673 RESID 184 (I): CA 60.054 60.054 58.786 1.268 RESID 184 (I): CB 42.659 42.659 41.970 0.689 RESID 184 (I): H 9.096 9.096 8.913 0.183 RESID 185 (G): N 111.487 111.487 107.309 4.178 RESID 185 (G): C 172.577 172.577 172.499 0.078 RESID 185 (G): CA 46.608 46.608 44.860 1.748 RESID 185 (G): H 9.110 9.110 7.940 1.170 RESID 186 (A): N 123.555 123.555 121.974 1.581 RESID 186 (A): C 176.406 176.406 175.450 0.956 RESID 186 (A): CA 50.261 50.261 52.634 -2.373 RESID 186 (A): CB 19.975 19.975 21.292 -1.317 RESID 186 (A): H 7.027 7.027 8.163 -1.136 RESID 187 (V): N 116.461 116.461 119.273 -2.812 RESID 187 (V): C 175.719 175.719 173.432 2.287 RESID 187 (V): CA 59.099 59.099 62.489 -3.390 RESID 187 (V): CB 33.105 33.105 35.542 -2.437 RESID 187 (V): H 9.219 9.219 8.377 0.842 RESID 188 (S): N 127.219 127.219 122.600 4.619 RESID 188 (S): C 174.177 174.177 172.395 1.782 RESID 188 (S): CA 54.874 54.874 56.979 -2.105 RESID 188 (S): CB 62.360 62.360 64.757 -2.397 RESID 188 (S): H 9.724 9.724 8.512 1.212 RESID 189 (L): N 118.748 118.748 127.710 -8.962 RESID 189 (L): C 175.673 175.673 174.408 1.265 RESID 189 (L): CA 53.331 53.331 54.368 -1.037 RESID 189 (L): CB 46.549 46.549 47.231 -0.682 RESID 189 (L): H 6.944 6.944 8.762 -1.818 RESID 190 (D): N 125.657 125.657 123.614 2.043 RESID 190 (D): C 174.620 174.620 174.458 0.162 RESID 190 (D): CA 53.305 53.305 53.258 0.047 RESID 190 (D): CB 41.768 41.768 41.932 -0.164 RESID 190 (D): H 8.769 8.769 8.543 0.226 RESID 191 (F): N 122.948 122.948 124.855 -1.907 RESID 191 (F): C 175.199 175.199 173.475 1.724 RESID 191 (F): CA 55.789 55.789 56.725 -0.936 RESID 191 (F): CB 42.202 42.202 43.277 -1.075 RESID 191 (F): H 7.378 7.378 8.009 -0.631 RESID 192 (S): N 114.285 114.285 117.623 -3.338 RESID 192 (S): CA 58.019 58.019 57.150 0.869 RESID 192 (S): CB 63.378 63.378 62.264 1.114 RESID 192 (S): H 9.366 9.366 7.323 2.043 RESID 194 (G): C 176.915 176.915 174.840 2.075 RESID 194 (G): CA 45.261 45.261 44.644 0.617 RESID 195 (T): N 119.714 119.714 113.483 6.231 RESID 195 (T): C 175.659 175.659 175.234 0.425 RESID 195 (T): CA 64.790 64.790 61.499 3.291 RESID 195 (T): CB 69.236 69.236 68.998 0.239 RESID 195 (T): H 12.200 12.200 8.510 3.690 RESID 196 (S): N 130.630 130.630 124.009 6.621 RESID 196 (S): C 172.867 172.867 175.160 -2.293 RESID 196 (S): CA 59.657 59.657 59.966 -0.309 RESID 196 (S): CB 68.024 68.024 62.208 5.816 RESID 196 (S): H 13.087 13.087 9.005 4.082 RESID 197 (G): N 112.205 112.205 114.279 -2.074 RESID 197 (G): C 173.096 173.096 174.365 -1.269 RESID 197 (G): CA 44.597 44.597 44.928 -0.331 RESID 197 (G): H 10.195 10.195 8.963 1.232 RESID 198 (S): N 115.961 115.961 119.099 -3.138 RESID 198 (S): CA 59.973 59.973 58.412 1.561 RESID 198 (S): CB 61.772 61.772 63.618 -1.846 RESID 198 (S): H 8.504 8.504 8.151 0.353 RESID 199 (P): C 174.036 174.036 176.748 -2.712 RESID 199 (P): CA 63.142 63.142 63.164 -0.022 RESID 199 (P): CB 32.279 32.279 32.012 0.267 RESID 200 (I): N 119.711 119.711 126.878 -7.167 RESID 200 (I): C 176.606 176.606 175.450 1.156 RESID 200 (I): CA 60.377 60.377 61.535 -1.158 RESID 200 (I): CB 37.704 37.704 37.346 0.358 RESID 200 (I): H 8.400 8.400 8.059 0.341 RESID 201 (I): N 125.963 125.963 128.156 -2.193 RESID 201 (I): C 176.163 176.163 175.795 0.368 RESID 201 (I): CA 60.409 60.409 59.345 1.064 RESID 201 (I): CB 42.245 42.245 40.743 1.502 RESID 201 (I): H 9.846 9.846 8.744 1.102 RESID 202 (D): N 122.065 122.065 125.774 -3.709 RESID 202 (D): C 178.997 178.997 177.160 1.837 RESID 202 (D): CA 52.213 52.213 52.788 -0.575 RESID 202 (D): CB 42.720 42.720 41.892 0.828 RESID 202 (D): H 8.865 8.865 8.578 0.287 RESID 203 (K): N 115.843 115.843 117.833 -1.990 RESID 203 (K): C 178.991 178.991 177.493 1.498 RESID 203 (K): CA 57.952 57.952 57.984 -0.032 RESID 203 (K): CB 31.282 31.282 31.379 -0.097 RESID 203 (K): H 7.980 7.980 8.311 -0.331 RESID 204 (K): N 118.160 118.160 117.691 0.469 RESID 204 (K): C 177.772 177.772 177.066 0.706 RESID 204 (K): CA 55.695 55.695 56.367 -0.672 RESID 204 (K): CB 31.283 31.283 32.706 -1.423 RESID 204 (K): H 7.784 7.784 7.661 0.123 RESID 205 (G): N 109.443 109.443 106.686 2.757 RESID 205 (G): C 174.581 174.581 173.738 0.843 RESID 205 (G): CA 45.755 45.755 44.921 0.834 RESID 205 (G): H 8.726 8.726 7.634 1.092 RESID 206 (K): N 119.625 119.625 119.192 0.433 RESID 206 (K): C 176.298 176.298 175.788 0.510 RESID 206 (K): CA 54.207 54.207 54.258 -0.051 RESID 206 (K): CB 31.130 31.130 35.152 -4.022 RESID 206 (K): H 8.510 8.510 7.844 0.666 RESID 207 (V): N 123.120 123.120 118.151 4.969 RESID 207 (V): C 177.560 177.560 175.179 2.381 RESID 207 (V): CA 62.691 62.691 64.953 -2.262 RESID 207 (V): CB 30.300 30.300 31.922 -1.622 RESID 207 (V): H 9.106 9.106 9.078 0.028 RESID 208 (V): N 120.501 120.501 114.010 6.491 RESID 208 (V): C 175.408 175.408 175.308 0.100 RESID 208 (V): CA 60.500 60.500 63.208 -2.708 RESID 208 (V): CB 30.010 30.010 28.871 1.139 RESID 208 (V): H 9.038 9.038 7.740 1.298 RESID 209 (G): N 104.406 104.406 108.037 -3.631 RESID 209 (G): C 170.504 170.504 172.940 -2.436 RESID 209 (G): CA 45.074 45.074 44.116 0.958 RESID 209 (G): H 7.552 7.552 7.942 -0.390 RESID 210 (L): N 116.749 116.749 120.000 -3.251 RESID 210 (L): C 176.866 176.866 175.342 1.524 RESID 210 (L): CA 53.477 53.477 53.870 -0.393 RESID 210 (L): CB 44.237 44.237 46.143 -1.906 RESID 210 (L): H 9.315 9.315 8.255 1.060 RESID 211 (Y): N 121.034 121.034 126.181 -5.147 RESID 211 (Y): C 175.398 175.398 174.345 1.053 RESID 211 (Y): CA 58.441 58.441 58.390 0.051 RESID 211 (Y): CB 41.028 41.028 39.424 1.604 RESID 211 (Y): H 8.805 8.805 8.714 0.091 RESID 212 (G): N 112.831 112.831 114.979 -2.148 RESID 212 (G): C 172.822 172.822 171.659 1.163 RESID 212 (G): CA 46.525 46.525 45.042 1.483 RESID 212 (G): H 8.115 8.115 8.097 0.018 RESID 213 (N): N 122.619 122.619 117.784 4.835 RESID 213 (N): C 174.870 174.870 175.051 -0.181 RESID 213 (N): CA 52.940 52.940 52.407 0.533 RESID 213 (N): CB 40.948 40.948 41.689 -0.741 RESID 213 (N): H 9.511 9.511 7.482 2.029 RESID 214 (G): N 112.816 112.816 109.309 3.507 RESID 214 (G): C 172.019 172.019 172.787 -0.768 RESID 214 (G): CA 46.870 46.870 46.040 0.830 RESID 214 (G): H 7.869 7.869 8.307 -0.438 RESID 215 (V): N 111.633 111.633 119.950 -8.317 RESID 215 (V): C 172.625 172.625 173.929 -1.304 RESID 215 (V): CA 58.982 58.982 60.811 -1.829 RESID 215 (V): CB 35.635 35.635 35.540 0.095 RESID 215 (V): H 8.410 8.410 8.022 0.388 RESID 216 (V): N 118.114 118.114 123.059 -4.945 RESID 216 (V): C 178.148 178.148 175.710 2.438 RESID 216 (V): CA 60.523 60.523 62.522 -1.998 RESID 216 (V): CB 32.628 32.628 32.219 0.409 RESID 216 (V): H 7.798 7.798 8.599 -0.801 RESID 217 (T): N 117.850 117.850 122.116 -4.266 RESID 217 (T): C 177.924 177.924 174.179 3.745 RESID 217 (T): CA 61.389 61.389 60.161 1.228 RESID 217 (T): CB 70.852 70.852 71.361 -0.509 RESID 217 (T): H 8.992 8.992 8.951 0.041 RESID 219 (S): N 111.213 111.213 111.981 -0.768 RESID 219 (S): C 175.554 175.554 174.788 0.766 RESID 219 (S): CA 58.476 58.476 59.360 -0.884 RESID 219 (S): CB 63.385 63.385 62.308 1.077 RESID 219 (S): H 7.938 7.938 8.381 -0.443 RESID 220 (G): N 110.719 110.719 105.672 5.047 RESID 220 (G): C 174.196 174.196 172.338 1.858 RESID 220 (G): CA 44.906 44.906 45.767 -0.861 RESID 220 (G): H 8.123 8.123 8.005 0.118 RESID 221 (A): N 123.931 123.931 121.577 2.354 RESID 221 (A): C 176.548 176.548 174.901 1.647 RESID 221 (A): CA 51.770 51.770 50.725 1.045 RESID 221 (A): CB 18.488 18.488 22.216 -3.728 RESID 221 (A): H 7.268 7.268 7.885 -0.617 RESID 222 (Y): N 122.796 122.796 125.389 -2.593 RESID 222 (Y): C 175.036 175.036 173.745 1.291 RESID 222 (Y): CA 58.043 58.043 57.419 0.624 RESID 222 (Y): CB 39.754 39.754 39.253 0.501 RESID 222 (Y): H 8.162 8.162 8.451 -0.289 RESID 223 (V): N 125.985 125.985 122.312 3.673 RESID 223 (V): C 175.171 175.171 174.342 0.829 RESID 223 (V): CA 60.198 60.198 59.847 0.351 RESID 223 (V): CB 33.258 33.258 34.825 -1.567 RESID 223 (V): H 7.957 7.957 8.422 -0.465 RESID 224 (S): N 117.035 117.035 120.324 -3.289 RESID 224 (S): C 176.078 176.078 173.957 2.121 RESID 224 (S): CA 55.947 55.947 57.027 -1.080 RESID 224 (S): CB 66.563 66.563 66.900 -0.337 RESID 224 (S): H 8.507 8.507 9.067 -0.560 RESID 225 (A): N 129.675 129.675 126.315 3.360 RESID 225 (A): C 180.182 180.182 176.976 3.206 RESID 225 (A): CA 53.348 53.348 52.487 0.861 RESID 225 (A): CB 18.736 18.736 19.456 -0.720 RESID 225 (A): H 9.539 9.539 8.801 0.738 RESID 226 (I): N 122.435 122.435 111.852 10.583 RESID 226 (I): C 174.938 174.938 174.057 0.881 RESID 226 (I): CA 62.123 62.123 61.777 0.346 RESID 226 (I): CB 35.317 35.317 37.104 -1.787 RESID 226 (I): H 7.868 7.868 7.373 0.495 RESID 227 (A): N 130.323 130.323 128.777 1.546 RESID 227 (A): C 175.445 175.445 176.463 -1.018 RESID 227 (A): CA 53.407 53.407 51.135 2.272 RESID 227 (A): CB 20.555 20.555 21.655 -1.101 RESID 227 (A): H 7.464 7.464 8.372 -0.908 RESID 228 (Q): N 124.539 124.539 121.149 3.390 RESID 228 (Q): C 174.675 174.675 175.028 -0.353 RESID 228 (Q): CA 53.260 53.260 53.608 -0.348 RESID 228 (Q): CB 33.316 33.316 31.538 1.778 RESID 228 (Q): H 8.308 8.308 8.424 -0.116 RESID 229 (T): N 118.345 118.345 114.317 4.028 RESID 229 (T): C 172.612 172.612 174.417 -1.805 RESID 229 (T): CA 59.803 59.803 62.602 -2.799 RESID 229 (T): CB 70.192 70.192 68.466 1.726 RESID 229 (T): H 8.040 8.040 8.659 -0.619 RESID 230 (E): N 121.363 121.363 127.592 -6.229 RESID 230 (E): C 176.736 176.736 176.384 0.352 RESID 230 (E): CA 57.048 57.048 54.760 2.288 RESID 230 (E): CB 29.811 29.811 30.449 -0.638 RESID 230 (E): H 7.787 7.787 8.650 -0.863 RESID 231 (K): N 122.827 122.827 128.336 -5.509 RESID 231 (K): C 177.532 177.532 176.540 0.992 RESID 231 (K): CA 56.806 56.806 55.590 1.216 RESID 231 (K): CB 32.285 32.285 30.199 2.086 RESID 231 (K): H 8.340 8.340 8.601 -0.261 RESID 232 (S): N 120.023 120.023 119.076 0.947 RESID 232 (S): C 175.224 175.224 174.281 0.943 RESID 232 (S): CA 58.221 58.221 57.406 0.815 RESID 232 (S): CB 63.872 63.872 62.322 1.550 RESID 232 (S): H 8.784 8.784 8.718 0.066 RESID 233 (I): N 123.262 123.262 123.513 -0.251 RESID 233 (I): C 176.907 176.907 174.793 2.114 RESID 233 (I): CA 61.030 61.030 59.962 1.068 RESID 233 (I): CB 38.409 38.409 38.643 -0.234 RESID 233 (I): H 8.299 8.299 7.695 0.604 RESID 234 (E): N 124.479 124.479 120.879 3.600 RESID 234 (E): C 176.583 176.583 175.855 0.728 RESID 234 (E): CA 56.342 56.342 57.060 -0.718 RESID 234 (E): CB 30.060 30.060 28.110 1.950 RESID 234 (E): H 8.386 8.386 8.000 0.386 RESID 235 (D): N 121.753 121.753 124.223 -2.470 RESID 235 (D): C 176.217 176.217 176.437 -0.220 RESID 235 (D): CA 54.345 54.345 55.695 -1.350 RESID 235 (D): CB 41.157 41.157 41.472 -0.315 RESID 235 (D): H 8.365 8.365 8.266 0.099 RESID 236 (N): N 119.728 119.728 118.323 1.405 RESID 236 (N): C 173.890 173.890 174.753 -0.863 RESID 236 (N): CA 51.358 51.358 52.365 -1.007 RESID 236 (N): CB 38.745 38.745 38.604 0.141 RESID 236 (N): H 8.412 8.412 8.324 0.088 RESID 237 (P): C 177.574 177.574 176.691 0.883 RESID 237 (P): CA 63.402 63.402 64.781 -1.379 RESID 237 (P): CB 31.773 31.773 32.178 -0.406 RESID 238 (E): N 120.296 120.296 116.328 3.968 RESID 238 (E): C 177.073 177.073 175.605 1.468 RESID 238 (E): CA 56.671 56.671 55.818 0.853 RESID 238 (E): CB 29.638 29.638 30.846 -1.208 RESID 238 (E): H 8.400 8.400 7.880 0.520 RESID 239 (I): N 121.545 121.545 121.880 -0.335 RESID 239 (I): C 175.973 175.973 174.641 1.332 RESID 239 (I): CA 61.147 61.147 62.799 -1.652 RESID 239 (I): CB 38.523 38.523 36.219 2.304 RESID 239 (I): H 8.029 8.029 8.248 -0.219 N HA C CA CB H RESID 3 (A): -1.503 ----- 2.100 -0.555 -0.018 0.676 RESID 4 (A): 1.631 ----- 2.025 -1.181 2.137 -0.085 RESID 5 (D): 4.966 ----- 0.960 1.023 -0.193 -0.170 RESID 6 (L): -1.829 ----- 1.320 -0.864 2.704 0.515 RESID 7 (E): -2.156 ----- 0.695 -0.707 2.255 0.590 RESID 8 (L): -4.662 ----- 3.291 1.236 -0.445 0.152 RESID 9 (E): 3.999 ----- 0.633 0.545 0.939 0.083 RESID 10 (R): 11.055 ----- 0.725 2.236 -1.372 0.905 RESID 11 (A): 1.093 ----- 1.049 -0.048 1.539 0.594 RESID 12 (A): -3.250 ----- 1.566 0.056 2.335 -0.072 RESID 13 (D): 1.780 ----- 0.286 1.677 -1.468 0.193 RESID 14 (V): -0.038 ----- -0.209 -0.039 -1.078 0.461 RESID 15 (K): -1.871 ----- -1.215 -0.170 -2.409 -0.690 RESID 16 (W): -2.337 ----- 0.965 0.415 0.022 0.198 RESID 17 (E): 5.541 ----- 0.867 -1.547 -1.058 0.912 RESID 18 (D): 3.922 ----- 0.334 0.900 0.500 0.401 RESID 19 (Q): -1.720 ----- 0.868 1.178 0.341 1.091 RESID 20 (A): 0.393 ----- 0.681 0.504 0.082 -0.109 RESID 21 (E): -2.302 ----- 0.637 -0.537 0.028 -0.469 RESID 22 (I): 2.069 ----- 3.529 -0.649 -2.775 0.157 RESID 23 (S): 2.075 ----- 5.204 -0.396 0.099 0.552 RESID 24 (G): -1.607 ----- -0.548 -0.090 ----- 0.420 RESID 25 (S): -0.612 ----- -0.987 -0.987 2.767 -0.596 RESID 26 (S): -5.643 ----- -0.864 -4.229 0.235 0.504 RESID 27 (P): ----- ----- -1.013 -0.028 0.021 ----- RESID 28 (I): -0.990 ----- 0.336 0.643 2.238 -0.166 RESID 29 (L): -1.861 ----- 0.492 -0.161 1.105 0.719 RESID 30 (S): 2.192 ----- ----- 0.688 -0.185 0.436 RESID 31 (I): -7.617 ----- 1.473 -1.740 0.881 0.259 RESID 32 (T): -0.618 ----- -0.916 0.001 1.661 0.504 RESID 33 (I): -2.968 ----- 1.640 -0.656 0.058 0.020 RESID 34 (S): 1.898 ----- 2.599 1.193 -0.110 0.342 RESID 35 (E): -6.262 ----- 0.947 -0.033 -0.491 -0.175 RESID 36 (D): -3.468 ----- 0.467 -1.829 -1.963 -0.601 RESID 37 (G): -0.852 ----- 0.113 1.624 ----- -0.484 RESID 38 (S): 0.333 ----- 1.689 1.402 -1.429 0.227 RESID 39 (M): 6.017 ----- 0.727 0.447 -1.070 0.957 RESID 40 (S): -1.041 ----- 0.975 -0.227 -1.159 -0.423 RESID 41 (I): 2.888 ----- 1.401 2.753 -2.400 0.426 RESID 42 (K): 3.459 ----- 1.141 0.189 0.250 -0.041 RESID 46 (E): ----- ----- ----- ----- ----- -0.439 RESID 47 (E): -4.571 ----- 0.359 0.547 0.032 -0.192 RESID 48 (Q): 2.807 ----- 2.722 -0.408 0.617 -0.046 RESID 49 (T): 4.164 ----- 2.693 -1.167 1.657 -0.100 RESID 50 (L): -0.337 ----- 1.932 -0.081 -1.798 0.413 RESID 51 (G): 2.304 ----- -0.018 -1.148 ----- 0.331 RESID 54 (G): ----- ----- 2.064 0.989 ----- ----- RESID 55 (S): 1.177 ----- 0.909 1.040 -0.208 0.261 RESID 56 (G): -1.238 ----- 0.541 1.011 ----- -0.381 RESID 59 (G): ----- ----- 0.581 0.081 ----- ----- RESID 60 (E): 1.507 ----- 0.061 -0.505 -0.109 -0.189 RESID 61 (F): 3.117 ----- 0.119 -0.370 -0.636 0.342 RESID 62 (A): 7.547 ----- 2.287 0.349 -0.919 -0.065 RESID 63 (G): -0.521 ----- 0.706 0.607 ----- -0.459 RESID 64 (V): -3.415 ----- 0.993 1.249 1.732 -0.721 RESID 65 (L): 4.024 ----- 1.481 -0.398 1.698 0.177 RESID 66 (W): -1.355 ----- 0.389 0.892 0.057 -0.652 RESID 67 (D): -2.383 ----- 1.540 -0.628 -0.770 0.104 RESID 68 (V): -2.284 ----- 1.379 1.349 -3.724 0.289 RESID 69 (P): ----- ----- 1.912 0.306 2.328 ----- RESID 70 (S): -2.291 ----- -1.355 0.289 0.599 0.681 RESID 73 (P): ----- ----- 1.352 0.758 1.043 ----- RESID 74 (V): 3.962 ----- 0.021 0.257 0.813 0.668 RESID 75 (G): 2.923 ----- -0.846 -0.903 ----- 0.009 RESID 76 (K): -2.537 ----- -1.104 0.018 0.713 0.219 RESID 77 (A): 4.046 ----- 0.199 -0.031 0.825 0.455 RESID 81 (D): 1.979 ----- 2.605 2.291 -3.776 -0.843 RESID 82 (G): 0.419 ----- -0.444 -0.240 ----- -0.124 RESID 83 (A): -1.292 ----- 0.987 -0.951 -0.564 1.438 RESID 84 (Y): 0.852 ----- 0.204 -0.265 -0.128 0.711 RESID 85 (R): -7.151 ----- 0.254 -0.355 1.101 0.629 RESID 86 (I): 3.039 ----- 2.313 1.724 -3.236 0.100 RESID 87 (K): 2.070 ----- 0.262 -0.110 -0.964 0.696 RESID 88 (Q): -2.418 ----- 1.539 0.681 -0.515 0.498 RESID 89 (K): 7.708 ----- 0.417 1.950 -0.108 0.904 RESID 90 (G): 5.183 ----- 2.199 -0.730 ----- -0.341 RESID 91 (I): 3.224 ----- 1.690 -3.605 0.560 0.027 RESID 92 (L): 1.595 ----- 1.273 -0.560 1.367 0.438 RESID 93 (G): 3.756 ----- 2.376 -1.240 ----- -0.024 RESID 94 (Y): 1.001 ----- 2.113 2.006 2.442 0.279 RESID 95 (S): -2.931 ----- 0.586 0.621 0.502 0.228 RESID 96 (Q): -0.333 ----- ----- 0.820 0.472 0.313 RESID 97 (I): 2.108 ----- 0.066 -0.411 -1.244 0.076 RESID 98 (G): 0.571 ----- -0.582 3.094 ----- -0.150 RESID 99 (A): 2.844 ----- -0.398 0.868 1.027 0.912 RESID 100 (G): -5.048 ----- 1.888 2.957 ----- -0.086 RESID 101 (V): -3.661 ----- 2.312 -0.955 2.306 0.857 RESID 102 (Y): 3.496 ----- 2.015 1.403 -0.797 1.009 RESID 103 (K): 1.136 ----- 0.312 2.005 0.968 0.509 RESID 104 (E): 3.197 ----- 0.625 -0.492 0.467 0.219 RESID 105 (G): -0.929 ----- -0.026 0.582 ----- 0.907 RESID 106 (T): -2.588 ----- 0.250 -1.065 2.721 0.204 RESID 107 (F): -2.044 ----- -0.417 1.007 -2.060 0.565 RESID 108 (H): 1.370 ----- 0.314 0.763 -1.415 -0.166 RESID 109 (T): 0.988 ----- 0.793 1.010 -2.829 -0.288 RESID 110 (M): -2.559 ----- 1.963 0.986 0.481 -0.121 RESID 111 (W): 3.682 ----- 0.433 0.402 -4.203 -1.074 RESID 112 (H): -7.106 ----- -0.572 0.099 0.266 0.645 RESID 113 (V): 5.384 ----- -0.107 1.434 -0.635 -0.486 RESID 114 (T): -11.955 ----- ----- 0.504 -0.808 -1.462 RESID 115 (R): 0.137 ----- 0.386 3.153 1.087 0.271 RESID 116 (G): -5.730 ----- 0.477 -0.103 ----- -0.934 RESID 117 (A): -0.639 ----- 2.930 1.938 -2.125 -0.277 RESID 118 (V): 0.871 ----- 0.099 -2.411 -1.448 0.334 RESID 119 (L): -2.792 ----- 0.548 -0.840 0.900 -0.267 RESID 120 (M): 4.035 -0.580 ----- ----- -20.875 -0.497 RESID 121 (H): -1.549 ----- 0.192 1.280 2.243 0.392 RESID 122 (K): 1.175 ----- 0.965 0.582 -0.563 0.533 RESID 123 (G): 2.049 ----- 0.486 0.501 ----- 0.651 RESID 124 (K): -1.441 ----- 0.190 0.702 0.668 -0.053 RESID 125 (R): -2.442 ----- 1.620 0.224 0.251 -0.241 RESID 126 (I): 1.510 ----- 1.926 1.106 -3.076 0.778 RESID 127 (E): -2.858 ----- 0.441 0.510 0.057 0.016 RESID 129 (S): ----- ----- 0.177 0.400 0.055 ----- RESID 130 (W): 0.356 ----- -0.453 0.618 -2.807 -0.391 RESID 131 (A): -3.602 ----- 0.522 -0.262 1.214 -0.738 RESID 132 (D): -6.329 ----- 0.418 -0.365 0.151 -1.343 RESID 133 (V): 5.403 ----- 1.567 1.955 -0.995 0.112 RESID 134 (K): 1.597 ----- 1.585 1.185 -0.615 -0.264 RESID 135 (K): -0.987 ----- 1.217 1.216 0.187 -0.498 RESID 136 (D): -1.759 ----- 0.717 -0.736 -2.081 0.133 RESID 137 (L): -1.771 ----- -0.047 0.368 0.843 -0.695 RESID 138 (I): -4.594 ----- -2.579 -0.153 0.023 -0.183 RESID 139 (S): 1.406 ----- 1.855 0.061 0.826 0.983 RESID 140 (Y): -1.869 ----- 0.863 -0.564 -0.484 0.993 RESID 141 (G): -0.914 ----- 0.143 1.524 ----- -0.284 RESID 142 (G): -0.274 ----- 0.565 -0.529 ----- -0.066 RESID 143 (G): -0.643 ----- -0.809 0.199 ----- 0.039 RESID 144 (W): -3.603 ----- 4.654 2.723 0.997 0.899 RESID 145 (K): 3.714 ----- 3.927 -0.809 -0.405 3.817 RESID 146 (L): -6.081 ----- 2.436 -1.170 -4.563 -2.726 RESID 147 (E): 2.065 ----- 1.664 -0.551 1.108 1.273 RESID 148 (G): 0.274 ----- 1.014 1.212 ----- -0.412 RESID 149 (E): 3.241 ----- 1.160 -0.685 -0.603 0.358 RESID 150 (W): 3.196 ----- 0.588 2.775 -2.752 1.053 RESID 151 (K): 2.295 ----- -0.212 -0.564 -1.753 -0.322 RESID 152 (E): -1.566 ----- 1.362 0.088 -0.866 -0.652 RESID 153 (G): -1.165 ----- 0.733 -0.184 ----- -0.803 RESID 154 (E): -2.078 ----- 1.708 0.779 -0.714 -0.691 RESID 155 (E): ----- ----- 1.123 1.906 0.137 ----- RESID 156 (V): -4.630 ----- 1.629 -0.938 1.560 0.675 RESID 157 (Q): -3.917 ----- 2.551 0.409 -3.339 1.116 RESID 158 (V): 3.223 ----- 0.701 2.586 -3.303 0.201 RESID 159 (L): 5.765 ----- -3.059 -0.783 -1.337 0.269 RESID 160 (A): -3.956 ----- 2.165 1.679 -2.203 -0.794 RESID 161 (L): 4.153 ----- -1.023 -3.016 -2.492 -0.093 RESID 162 (E): -3.427 ----- 1.529 1.229 -0.110 -0.321 RESID 163 (P): ----- ----- 1.036 -0.207 0.501 ----- RESID 164 (G): -2.983 ----- 0.375 0.228 ----- 0.277 RESID 165 (K): -0.378 ----- 2.212 -0.574 0.275 -0.107 RESID 166 (N): 0.648 ----- 0.313 0.662 -2.188 0.350 RESID 167 (P): ----- ----- -0.795 0.643 -1.033 ----- RESID 168 (R): -0.482 ----- -2.808 -0.026 1.887 -0.547 RESID 169 (A): -1.587 ----- 1.094 -1.096 0.540 -0.204 RESID 170 (V): -3.705 ----- -0.040 0.819 1.227 0.084 RESID 171 (Q): 1.659 ----- -0.540 -0.155 -0.342 0.749 RESID 172 (T): -1.785 ----- -1.321 0.133 -0.346 0.185 RESID 173 (K): 1.089 ----- -0.800 -1.720 -0.052 -0.586 RESID 174 (P): ----- ----- 2.983 ----- ----- ----- RESID 175 (G): -1.593 ----- 1.327 -1.062 ----- 0.449 RESID 176 (L): 1.157 ----- 2.018 1.381 0.849 0.280 RESID 177 (F): 5.249 ----- 2.650 -2.178 -2.524 1.010 RESID 178 (K): 1.426 ----- 0.575 0.244 -0.678 0.417 RESID 179 (T): -2.428 ----- 0.486 -0.666 1.624 -0.331 RESID 180 (N): ----- ----- -0.286 -0.396 -1.175 ----- RESID 181 (A): 0.248 ----- -0.563 -0.313 -0.132 0.660 RESID 182 (G): 1.535 ----- 1.319 -0.154 ----- -0.575 RESID 183 (T): 2.323 ----- 2.293 -0.366 0.849 0.688 RESID 184 (I): 1.552 ----- 2.673 1.268 0.689 0.183 RESID 185 (G): 4.178 ----- 0.078 1.748 ----- 1.170 RESID 186 (A): 1.581 ----- 0.956 -2.373 -1.317 -1.136 RESID 187 (V): -2.812 ----- 2.287 -3.390 -2.437 0.842 RESID 188 (S): 4.619 ----- 1.782 -2.105 -2.397 1.212 RESID 189 (L): -8.962 ----- 1.265 -1.037 -0.682 -1.818 RESID 190 (D): 2.043 ----- 0.162 0.047 -0.164 0.226 RESID 191 (F): -1.907 ----- 1.724 -0.936 -1.075 -0.631 RESID 192 (S): -3.338 ----- ----- 0.869 1.114 2.043 RESID 194 (G): ----- ----- 2.075 0.617 ----- ----- RESID 195 (T): 6.231 ----- 0.425 3.291 0.239 3.690 RESID 196 (S): 6.621 ----- -2.293 -0.309 5.816 4.082 RESID 197 (G): -2.074 ----- -1.269 -0.331 ----- 1.232 RESID 198 (S): -3.138 ----- ----- 1.561 -1.846 0.353 RESID 199 (P): ----- ----- -2.712 -0.022 0.267 ----- RESID 200 (I): -7.167 ----- 1.156 -1.158 0.358 0.341 RESID 201 (I): -2.193 ----- 0.368 1.064 1.502 1.102 RESID 202 (D): -3.709 ----- 1.837 -0.575 0.828 0.287 RESID 203 (K): -1.990 ----- 1.498 -0.032 -0.097 -0.331 RESID 204 (K): 0.469 ----- 0.706 -0.672 -1.423 0.123 RESID 205 (G): 2.757 ----- 0.843 0.834 ----- 1.092 RESID 206 (K): 0.433 ----- 0.510 -0.051 -4.022 0.666 RESID 207 (V): 4.969 ----- 2.381 -2.262 -1.622 0.028 RESID 208 (V): 6.491 ----- 0.100 -2.708 1.139 1.298 RESID 209 (G): -3.631 ----- -2.436 0.958 ----- -0.390 RESID 210 (L): -3.251 ----- 1.524 -0.393 -1.906 1.060 RESID 211 (Y): -5.147 ----- 1.053 0.051 1.604 0.091 RESID 212 (G): -2.148 ----- 1.163 1.483 ----- 0.018 RESID 213 (N): 4.835 ----- -0.181 0.533 -0.741 2.029 RESID 214 (G): 3.507 ----- -0.768 0.830 ----- -0.438 RESID 215 (V): -8.317 ----- -1.304 -1.829 0.095 0.388 RESID 216 (V): -4.945 ----- 2.438 -1.998 0.409 -0.801 RESID 217 (T): -4.266 ----- 3.745 1.228 -0.509 0.041 RESID 219 (S): -0.768 ----- 0.766 -0.884 1.077 -0.443 RESID 220 (G): 5.047 ----- 1.858 -0.861 ----- 0.118 RESID 221 (A): 2.354 ----- 1.647 1.045 -3.728 -0.617 RESID 222 (Y): -2.593 ----- 1.291 0.624 0.501 -0.289 RESID 223 (V): 3.673 ----- 0.829 0.351 -1.567 -0.465 RESID 224 (S): -3.289 ----- 2.121 -1.080 -0.337 -0.560 RESID 225 (A): 3.360 ----- 3.206 0.861 -0.720 0.738 RESID 226 (I): 10.583 ----- 0.881 0.346 -1.787 0.495 RESID 227 (A): 1.546 ----- -1.018 2.272 -1.101 -0.908 RESID 228 (Q): 3.390 ----- -0.353 -0.348 1.778 -0.116 RESID 229 (T): 4.028 ----- -1.805 -2.799 1.726 -0.619 RESID 230 (E): -6.229 ----- 0.352 2.288 -0.638 -0.863 RESID 231 (K): -5.509 ----- 0.992 1.216 2.086 -0.261 RESID 232 (S): 0.947 ----- 0.943 0.815 1.550 0.066 RESID 233 (I): -0.251 ----- 2.114 1.068 -0.234 0.604 RESID 234 (E): 3.600 ----- 0.728 -0.718 1.950 0.386 RESID 235 (D): -2.470 ----- -0.220 -1.350 -0.315 0.099 RESID 236 (N): 1.405 ----- -0.863 -1.007 0.141 0.088 RESID 237 (P): ----- ----- 0.883 -1.379 -0.406 ----- RESID 238 (E): 3.968 ----- 1.468 0.853 -1.208 0.520 RESID 239 (I): -0.335 ----- 1.332 -1.652 2.304 -0.219 DATA CS_STAT_INFO N RMS: 3.606 ppm Count: 207 Average Difference: -0.011 +/- 3.615 ppm DATA CS_STAT_INFO HA RMS: 0.580 ppm Count: 1 Average Difference: 0.580 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.516 ppm Count: 216 Average Difference: -0.819 +/- 1.279 ppm DATA CS_STAT_INFO CA RMS: 1.255 ppm Count: 220 Average Difference: -0.139 +/- 1.250 ppm DATA CS_STAT_INFO CB RMS: 2.198 ppm Count: 189 Average Difference: 0.280 +/- 2.185 ppm DATA CS_STAT_INFO HN RMS: 0.793 ppm Count: 208 Average Difference: -0.172 +/- 0.775 ppm