For BMRB entry 18612: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.329 120.329 122.038 -1.709 RESID 2 (E): HA 4.142 4.142 4.307 -0.165 RESID 2 (E): CA 59.070 59.070 58.150 0.920 RESID 2 (E): CB 29.500 29.500 30.107 -0.607 RESID 2 (E): H 8.498 8.498 8.809 -0.310 RESID 3 (R): N 121.547 121.547 119.253 2.294 RESID 3 (R): HA 4.024 4.024 4.050 -0.026 RESID 3 (R): CA 59.240 59.240 59.499 -0.259 RESID 3 (R): CB 29.950 29.950 29.839 0.111 RESID 3 (R): H 8.238 8.238 8.487 -0.249 RESID 4 (A): N 121.449 121.449 120.966 0.483 RESID 4 (A): HA 4.203 4.203 4.136 0.067 RESID 4 (A): CA 55.039 55.039 54.955 0.084 RESID 4 (A): CB 17.910 17.910 17.951 -0.041 RESID 4 (A): H 8.068 8.068 8.464 -0.397 RESID 5 (A): N 121.000 121.000 121.377 -0.377 RESID 5 (A): HA 4.218 4.218 4.068 0.150 RESID 5 (A): CA 54.743 54.743 54.803 -0.060 RESID 5 (A): CB 18.410 18.410 18.371 0.039 RESID 5 (A): H 7.831 7.831 7.582 0.249 RESID 6 (L): N 121.402 121.402 118.314 3.088 RESID 6 (L): HA 4.161 4.161 4.016 0.145 RESID 6 (L): CA 57.950 57.950 58.082 -0.132 RESID 6 (L): CB 42.041 42.041 41.353 0.688 RESID 6 (L): H 7.919 7.919 7.769 0.150 RESID 7 (E): N 119.203 119.203 119.532 -0.329 RESID 7 (E): HA 3.858 3.858 3.902 -0.044 RESID 7 (E): CA 60.230 60.230 60.031 0.199 RESID 7 (E): CB 29.540 29.540 29.289 0.251 RESID 7 (E): H 8.706 8.706 8.665 0.041 RESID 8 (E): N 120.194 120.194 119.816 0.378 RESID 8 (E): HA 4.195 4.195 4.159 0.036 RESID 8 (E): CA 59.170 59.170 58.593 0.577 RESID 8 (E): CB 29.460 29.460 29.256 0.204 RESID 8 (E): H 7.761 7.761 7.754 0.007 RESID 9 (L): N 120.526 120.526 120.501 0.025 RESID 9 (L): HA 4.164 4.164 4.103 0.061 RESID 9 (L): CA 58.120 58.120 58.024 0.096 RESID 9 (L): CB 41.788 41.788 41.976 -0.188 RESID 9 (L): H 7.913 7.913 7.676 0.237 RESID 10 (V): N 120.804 120.804 119.641 1.163 RESID 10 (V): HA 3.457 3.457 3.486 -0.029 RESID 10 (V): CA 67.030 67.030 67.105 -0.075 RESID 10 (V): CB 32.047 32.047 31.181 0.866 RESID 10 (V): H 8.570 8.570 8.251 0.319 RESID 11 (K): N 123.175 123.175 120.667 2.508 RESID 11 (K): HA 4.044 4.044 3.971 0.073 RESID 11 (K): CA 59.870 59.870 60.036 -0.167 RESID 11 (K): CB 32.392 32.392 32.525 -0.133 RESID 11 (K): H 7.909 7.909 7.668 0.241 RESID 12 (L): N 120.772 120.772 114.992 5.780 RESID 12 (L): HA 4.106 4.106 4.307 -0.201 RESID 12 (L): CA 57.920 57.920 57.583 0.337 RESID 12 (L): CB 41.837 41.837 41.217 0.620 RESID 12 (L): H 8.436 8.436 7.749 0.687 RESID 13 (Q): N 121.677 121.677 120.145 1.532 RESID 13 (Q): HA 4.334 4.334 4.171 0.163 RESID 13 (Q): CA 57.400 57.400 59.218 -1.818 RESID 13 (Q): CB 26.520 26.520 28.560 -2.040 RESID 13 (Q): H 8.710 8.710 7.887 0.823 RESID 14 (G): N 109.543 109.543 107.676 1.867 RESID 14 (G): CA 47.563 47.563 46.767 0.796 RESID 14 (G): H 8.714 8.714 8.743 -0.029 RESID 15 (E): N 123.144 123.144 121.628 1.516 RESID 15 (E): HA 4.148 4.148 4.022 0.126 RESID 15 (E): CA 58.970 58.970 59.337 -0.367 RESID 15 (E): CB 29.460 29.460 29.558 -0.098 RESID 15 (E): H 7.913 7.913 7.963 -0.050 RESID 16 (R): N 123.135 123.135 120.402 2.733 RESID 16 (R): HA 4.138 4.138 4.155 -0.017 RESID 16 (R): CA 58.970 58.970 59.213 -0.243 RESID 16 (R): CB 29.400 29.400 30.456 -1.056 RESID 16 (R): H 8.104 8.104 7.797 0.307 RESID 17 (V): N 119.501 119.501 119.848 -0.347 RESID 17 (V): HA 3.413 3.413 3.638 -0.225 RESID 17 (V): CA 67.450 67.450 66.219 1.232 RESID 17 (V): CB 32.058 32.058 31.785 0.273 RESID 17 (V): H 8.192 8.192 8.050 0.142 RESID 18 (R): N 119.372 119.372 119.252 0.120 RESID 18 (R): HA 3.934 3.934 4.134 -0.200 RESID 18 (R): CA 60.060 60.060 59.593 0.467 RESID 18 (R): CB 30.272 30.272 29.920 0.352 RESID 18 (R): H 7.980 7.980 8.082 -0.102 RESID 19 (G): N 107.241 107.241 107.087 0.154 RESID 19 (G): CA 47.362 47.362 47.071 0.291 RESID 19 (G): H 8.362 8.362 7.964 0.398 RESID 20 (L): N 122.627 122.627 120.544 2.083 RESID 20 (L): HA 4.049 4.049 4.411 -0.362 RESID 20 (L): CA 57.890 57.890 57.402 0.488 RESID 20 (L): CB 42.420 42.420 41.963 0.457 RESID 20 (L): H 8.049 8.049 8.384 -0.335 RESID 21 (K): N 118.255 118.255 120.757 -2.502 RESID 21 (K): HA 4.058 4.058 3.899 0.159 RESID 21 (K): CA 60.010 60.010 59.603 0.407 RESID 21 (K): CB 32.594 32.594 31.997 0.597 RESID 21 (K): H 8.123 8.123 8.148 -0.025 RESID 22 (Q): N 121.183 121.183 117.750 3.433 RESID 22 (Q): HA 4.087 4.087 4.190 -0.103 RESID 22 (Q): CA 58.760 58.760 58.575 0.185 RESID 22 (Q): CB 28.600 28.600 29.219 -0.619 RESID 22 (Q): H 8.234 8.234 7.700 0.534 RESID 23 (Q): N 116.219 116.219 117.058 -0.839 RESID 23 (Q): HA 4.263 4.263 4.289 -0.026 RESID 23 (Q): CA 55.678 55.678 57.258 -1.580 RESID 23 (Q): CB 29.270 29.270 29.914 -0.644 RESID 23 (Q): H 7.820 7.820 7.778 0.042 RESID 24 (K): N 117.349 117.349 115.516 1.833 RESID 24 (K): HA 3.912 3.912 4.599 -0.687 RESID 24 (K): CA 57.030 57.030 55.455 1.575 RESID 24 (K): CB 28.850 28.850 33.073 -4.223 RESID 24 (K): H 7.884 7.884 8.135 -0.251 RESID 25 (A): N 119.909 119.909 123.923 -4.014 RESID 25 (A): HA 4.279 4.279 4.214 0.065 RESID 25 (A): CA 52.020 52.020 53.478 -1.458 RESID 25 (A): CB 21.320 21.320 17.982 3.338 RESID 25 (A): H 7.620 7.620 7.736 -0.116 RESID 26 (S): N 113.188 113.188 111.689 1.499 RESID 26 (S): HA 4.244 4.244 4.212 0.032 RESID 26 (S): CA 58.390 58.390 57.884 0.506 RESID 26 (S): CB 63.830 63.830 62.589 1.241 RESID 26 (S): H 8.228 8.228 8.409 -0.181 RESID 27 (A): N 127.550 127.550 125.628 1.922 RESID 27 (A): HA 3.984 3.984 4.034 -0.050 RESID 27 (A): CA 55.582 55.582 54.963 0.619 RESID 27 (A): CB 18.770 18.770 18.323 0.448 RESID 27 (A): H 8.769 8.769 8.635 0.134 RESID 28 (E): N 117.317 117.317 117.859 -0.542 RESID 28 (E): HA 4.074 4.074 4.077 -0.003 RESID 28 (E): CA 59.700 59.700 58.718 0.982 RESID 28 (E): CB 29.080 29.080 28.859 0.221 RESID 28 (E): H 8.830 8.830 8.596 0.234 RESID 29 (L): N 122.971 122.971 120.522 2.449 RESID 29 (L): HA 4.311 4.311 4.257 0.054 RESID 29 (L): CA 57.570 57.570 57.108 0.462 RESID 29 (L): CB 41.605 41.605 41.873 -0.268 RESID 29 (L): H 7.401 7.401 7.777 -0.376 RESID 30 (I): N 118.784 118.784 120.199 -1.415 RESID 30 (I): HA 3.397 3.397 3.651 -0.254 RESID 30 (I): CA 66.310 66.310 65.190 1.120 RESID 30 (I): CB 37.823 37.823 37.586 0.237 RESID 30 (I): H 8.019 8.019 8.865 -0.846 RESID 31 (E): N 118.215 118.215 119.509 -1.294 RESID 31 (E): HA 3.968 3.968 3.953 0.015 RESID 31 (E): CA 59.840 59.840 59.793 0.047 RESID 31 (E): CB 29.440 29.440 29.435 0.005 RESID 31 (E): H 8.367 8.367 8.464 -0.097 RESID 32 (E): N 120.284 120.284 119.496 0.788 RESID 32 (E): HA 4.154 4.154 4.068 0.086 RESID 32 (E): CA 59.380 59.380 59.584 -0.204 RESID 32 (E): CB 29.840 29.840 29.702 0.138 RESID 32 (E): H 7.667 7.667 7.730 -0.063 RESID 33 (E): N 120.010 120.010 118.784 1.226 RESID 33 (E): HA 4.218 4.218 4.197 0.021 RESID 33 (E): CA 58.380 58.380 59.377 -0.997 RESID 33 (E): CB 28.180 28.180 30.017 -1.837 RESID 33 (E): H 8.156 8.156 8.162 -0.006 RESID 34 (V): N 125.322 125.322 118.054 7.268 RESID 34 (V): HA 3.642 3.642 3.693 -0.051 RESID 34 (V): CA 66.850 66.850 65.872 0.978 RESID 34 (V): CB 31.840 31.840 30.056 1.784 RESID 34 (V): H 9.243 9.243 8.216 1.027 RESID 35 (A): N 123.214 123.214 122.905 0.309 RESID 35 (A): HA 4.098 4.098 3.942 0.156 RESID 35 (A): CA 55.742 55.742 55.423 0.319 RESID 35 (A): CB 17.250 17.250 18.256 -1.006 RESID 35 (A): H 8.160 8.160 7.876 0.284 RESID 36 (K): N 117.979 117.979 118.681 -0.702 RESID 36 (K): HA 3.995 3.995 4.028 -0.033 RESID 36 (K): CA 59.800 59.800 59.177 0.623 RESID 36 (K): CB 32.862 32.862 32.362 0.500 RESID 36 (K): H 7.607 7.607 7.641 -0.034 RESID 37 (L): N 120.957 120.957 121.988 -1.031 RESID 37 (L): HA 4.003 4.003 4.095 -0.092 RESID 37 (L): CA 58.510 58.510 58.035 0.474 RESID 37 (L): CB 42.030 42.030 42.022 0.008 RESID 37 (L): H 7.762 7.762 8.347 -0.585 RESID 38 (L): N 118.910 118.910 120.433 -1.523 RESID 38 (L): HA 3.976 3.976 3.848 0.128 RESID 38 (L): CA 58.270 58.270 58.557 -0.287 RESID 38 (L): CB 40.958 40.958 41.243 -0.285 RESID 38 (L): H 8.636 8.636 8.455 0.181 RESID 39 (K): N 120.804 120.804 118.988 1.816 RESID 39 (K): HA 4.080 4.080 3.986 0.094 RESID 39 (K): CA 59.451 59.451 59.146 0.305 RESID 39 (K): CB 32.658 32.658 31.802 0.856 RESID 39 (K): H 7.864 7.864 7.740 0.124 RESID 40 (L): N 120.940 120.940 121.370 -0.430 RESID 40 (L): HA 4.110 4.110 3.919 0.191 RESID 40 (L): CA 57.940 57.940 58.103 -0.163 RESID 40 (L): CB 43.086 43.086 41.750 1.336 RESID 40 (L): H 7.831 7.831 7.776 0.055 RESID 41 (K): N 117.563 117.563 118.627 -1.064 RESID 41 (K): HA 3.850 3.850 3.936 -0.086 RESID 41 (K): CA 60.080 60.080 59.614 0.466 RESID 41 (K): CB 32.503 32.503 31.770 0.733 RESID 41 (K): H 8.493 8.493 8.431 0.062 RESID 42 (A): N 121.396 121.396 120.864 0.532 RESID 42 (A): HA 4.189 4.189 4.192 -0.003 RESID 42 (A): CA 54.280 54.280 54.190 0.090 RESID 42 (A): CB 17.900 17.900 18.022 -0.122 RESID 42 (A): H 7.918 7.918 7.686 0.232 RESID 43 (Q): N 116.883 116.883 117.914 -1.031 RESID 43 (Q): HA 4.136 4.136 4.114 0.022 RESID 43 (Q): CA 57.410 57.410 58.407 -0.997 RESID 43 (Q): CB 29.580 29.580 29.079 0.501 RESID 43 (Q): H 7.591 7.591 7.809 -0.218 RESID 44 (L): N 119.828 119.828 113.524 6.304 RESID 44 (L): HA 4.208 4.208 4.167 0.041 RESID 44 (L): CA 56.077 56.077 56.726 -0.649 RESID 44 (L): CB 42.427 42.427 42.572 -0.145 RESID 44 (L): H 7.574 7.574 7.640 -0.066 RESID 45 (G): N 106.906 106.906 104.493 2.413 RESID 45 (G): CA 44.524 44.524 44.901 -0.377 RESID 45 (G): H 7.687 7.687 7.542 0.145 RESID 46 (P): HA 4.447 4.447 4.389 0.058 RESID 46 (P): CA 63.110 63.110 63.820 -0.710 RESID 46 (P): CB 32.430 32.430 32.419 0.011 RESID 47 (D): N 121.060 121.060 116.739 4.321 RESID 47 (D): HA 4.578 4.578 4.705 -0.127 RESID 47 (D): CA 54.482 54.482 53.273 1.209 RESID 47 (D): CB 41.003 41.003 42.934 -1.931 RESID 47 (D): H 8.446 8.446 7.959 0.487 RESID 48 (E): N 123.347 123.347 122.963 0.384 RESID 48 (E): HA 4.244 4.244 4.278 -0.034 RESID 48 (E): CA 56.930 56.930 58.795 -1.865 RESID 48 (E): CB 30.547 30.547 30.016 0.531 RESID 48 (E): H 8.577 8.577 8.775 -0.198 RESID 49 (S): N 116.751 116.751 114.806 1.945 RESID 49 (S): HA 4.349 4.349 4.182 0.167 RESID 49 (S): CA 59.380 59.380 60.708 -1.328 RESID 49 (S): CB 63.460 63.460 63.082 0.378 RESID 49 (S): H 8.399 8.399 8.827 -0.428 RESID 50 (K): N 121.935 121.935 120.123 1.812 RESID 50 (K): HA 4.441 4.441 4.002 0.439 RESID 50 (K): CA 56.520 56.520 58.115 -1.595 RESID 50 (K): CB 30.455 30.455 32.497 -2.042 RESID 50 (K): H 8.058 8.058 7.567 0.491 RESID 51 (Q): N 122.155 122.155 118.987 3.168 RESID 51 (Q): HA 4.203 4.203 4.222 -0.019 RESID 51 (Q): CA 57.209 57.209 56.873 0.336 RESID 51 (Q): CB 30.788 30.788 29.355 1.433 RESID 51 (Q): H 8.273 8.273 7.685 0.588 RESID 52 (K): N 122.761 122.761 121.423 1.338 RESID 52 (K): HA 4.315 4.315 4.393 -0.078 RESID 52 (K): CA 56.480 56.480 55.664 0.816 RESID 52 (K): CB 32.922 32.922 34.029 -1.107 RESID 52 (K): H 8.251 8.251 8.377 -0.126 RESID 53 (F): N 121.326 121.326 118.366 2.960 RESID 53 (F): HA 4.644 4.644 4.149 0.495 RESID 53 (F): CA 57.640 57.640 58.661 -1.022 RESID 53 (F): CB 39.588 39.588 38.238 1.350 RESID 53 (F): H 8.153 8.153 8.376 -0.223 RESID 54 (V): N 122.941 122.941 114.891 8.050 RESID 54 (V): HA 4.043 4.043 3.815 0.228 RESID 54 (V): CA 61.980 61.980 62.790 -0.810 RESID 54 (V): CB 33.181 33.181 32.020 1.161 RESID 54 (V): H 7.960 7.960 7.625 0.335 RESID 55 (L): N 126.751 126.751 119.260 7.491 RESID 55 (L): HA 4.313 4.313 4.724 -0.411 RESID 55 (L): CA 55.060 55.060 54.221 0.839 RESID 55 (L): CB 42.315 42.315 42.419 -0.103 RESID 55 (L): H 8.226 8.226 7.967 0.259 RESID 56 (K): N 123.614 123.614 118.190 5.424 RESID 56 (K): HA 4.372 4.372 4.265 0.107 RESID 56 (K): CA 55.912 55.912 56.895 -0.983 RESID 56 (K): CB 33.191 33.191 32.549 0.642 RESID 56 (K): H 8.320 8.320 8.397 -0.077 RESID 57 (T): N 115.794 115.794 115.537 0.257 RESID 57 (T): HA 4.349 4.349 4.591 -0.242 RESID 57 (T): CA 58.960 58.960 60.715 -1.756 RESID 57 (T): CB 70.740 70.740 69.886 0.854 RESID 57 (T): H 7.892 7.892 8.508 -0.616 RESID 59 (K): N 121.755 121.755 120.871 0.884 RESID 59 (K): HA 4.227 4.227 4.492 -0.265 RESID 59 (K): CA 56.520 56.520 56.516 0.004 RESID 59 (K): CB 33.094 33.094 33.811 -0.717 RESID 59 (K): H 8.300 8.300 8.722 -0.422 RESID 60 (A): N 125.263 125.263 121.832 3.431 RESID 60 (A): HA 4.278 4.278 4.517 -0.239 RESID 60 (A): CA 52.864 52.864 52.240 0.624 RESID 60 (A): CB 18.980 18.980 19.688 -0.708 RESID 60 (A): H 8.290 8.290 8.219 0.071 RESID 61 (L): N 121.255 121.255 123.308 -2.053 RESID 61 (L): HA 4.280 4.280 4.351 -0.071 RESID 61 (L): CA 55.585 55.585 54.960 0.625 RESID 61 (L): CB 42.245 42.245 41.474 0.771 RESID 61 (L): H 8.144 8.144 8.127 0.017 RESID 62 (E): N 121.401 121.401 122.285 -0.884 RESID 62 (E): HA 4.276 4.276 4.051 0.225 RESID 62 (E): CA 56.930 56.930 57.439 -0.509 RESID 62 (E): CB 30.235 30.235 30.213 0.022 RESID 62 (E): H 8.266 8.266 8.756 -0.490 RESID 64 (K): N 120.575 120.575 120.335 0.240 RESID 64 (K): HA 4.244 4.244 4.583 -0.339 RESID 64 (K): CA 56.085 56.085 55.096 0.989 RESID 64 (K): CB 29.470 29.470 35.247 -5.777 RESID 64 (K): H 8.106 8.106 8.134 -0.028 RESID 65 (I): N 122.492 122.492 118.380 4.112 RESID 65 (I): HA 4.140 4.140 4.303 -0.163 RESID 65 (I): CA 61.180 61.180 60.855 0.326 RESID 65 (I): CB 38.550 38.550 38.571 -0.021 RESID 65 (I): H 8.135 8.135 8.235 -0.100 RESID 66 (R): N 125.714 125.714 121.449 4.265 RESID 66 (R): HA 4.468 4.468 4.572 -0.104 RESID 66 (R): CA 56.067 56.067 55.879 0.188 RESID 66 (R): CB 31.026 31.026 32.359 -1.333 RESID 66 (R): H 8.402 8.402 8.440 -0.038 RESID 67 (T): N 115.622 115.622 114.252 1.370 RESID 67 (T): HA 4.445 4.445 4.634 -0.189 RESID 67 (T): CA 61.650 61.650 61.852 -0.202 RESID 67 (T): CB 69.620 69.620 70.345 -0.725 RESID 67 (T): H 8.281 8.281 8.246 0.035 RESID 68 (T): N 116.774 116.774 118.104 -1.330 RESID 68 (T): HA 4.503 4.503 4.372 0.131 RESID 68 (T): CA 61.050 61.050 62.502 -1.452 RESID 68 (T): CB 69.210 69.210 69.585 -0.375 RESID 68 (T): H 8.076 8.076 8.106 -0.030 RESID 69 (E): N 124.048 124.048 122.236 1.812 RESID 69 (E): HA 4.376 4.376 4.434 -0.058 RESID 69 (E): CA 56.400 56.400 55.981 0.419 RESID 69 (E): CB 30.618 30.618 29.069 1.549 RESID 69 (E): H 8.515 8.515 8.076 0.439 RESID 70 (T): N 118.988 118.988 116.926 2.062 RESID 70 (T): HA 3.741 3.741 4.331 -0.590 RESID 70 (T): CA 64.680 64.680 63.193 1.487 RESID 70 (T): CB 68.770 68.770 69.573 -0.803 RESID 70 (T): H 8.259 8.259 7.658 0.601 RESID 71 (Q): N 125.858 125.858 125.062 0.796 RESID 71 (Q): HA 4.294 4.294 4.505 -0.211 RESID 71 (Q): CA 57.400 57.400 56.480 0.920 RESID 71 (Q): CB 32.071 32.071 29.371 2.700 RESID 71 (Q): H 8.795 8.795 8.867 -0.072 RESID 72 (V): N 113.505 113.505 112.097 1.408 RESID 72 (V): HA 4.898 4.898 5.140 -0.242 RESID 72 (V): CA 58.620 58.620 59.824 -1.204 RESID 72 (V): CB 35.404 35.404 35.809 -0.405 RESID 72 (V): H 7.325 7.325 7.176 0.149 RESID 73 (L): N 128.725 128.725 120.017 8.708 RESID 73 (L): HA 5.092 5.092 4.677 0.415 RESID 73 (L): CA 52.740 52.740 55.471 -2.731 RESID 73 (L): CB 45.081 45.081 46.471 -1.389 RESID 73 (L): H 8.170 8.170 8.237 -0.067 RESID 74 (V): N 127.634 127.634 125.800 1.834 RESID 74 (V): HA 4.766 4.766 4.887 -0.121 RESID 74 (V): CA 62.090 62.090 59.898 2.192 RESID 74 (V): CB 31.690 31.690 33.111 -1.421 RESID 74 (V): H 8.913 8.913 8.361 0.552 RESID 75 (A): N 132.602 132.602 129.814 2.788 RESID 75 (A): HA 4.807 4.807 4.621 0.186 RESID 75 (A): CA 50.900 50.900 49.813 1.087 RESID 75 (A): CB 23.920 23.920 21.603 2.317 RESID 75 (A): H 9.421 9.421 9.048 0.373 RESID 76 (S): N 111.274 111.274 113.366 -2.092 RESID 76 (S): HA 4.951 4.951 4.910 0.041 RESID 76 (S): CA 56.940 56.940 56.779 0.161 RESID 76 (S): CB 65.960 65.960 66.786 -0.826 RESID 76 (S): H 8.106 8.106 8.459 -0.353 RESID 77 (A): N 125.393 125.393 122.228 3.165 RESID 77 (A): HA 4.461 4.461 4.536 -0.075 RESID 77 (A): CA 52.754 52.754 51.182 1.572 RESID 77 (A): CB 19.740 19.740 20.617 -0.877 RESID 77 (A): H 9.004 9.004 8.412 0.592 RESID 78 (Q): N 116.290 116.290 116.598 -0.308 RESID 78 (Q): HA 4.443 4.443 4.076 0.367 RESID 78 (Q): CA 56.630 56.630 55.872 0.758 RESID 78 (Q): CB 30.553 30.553 29.193 1.360 RESID 78 (Q): H 7.985 7.985 8.373 -0.388 RESID 81 (L): HA 4.563 4.563 4.490 0.073 RESID 81 (L): CA 47.000 47.000 54.578 -7.578 RESID 81 (L): CB 41.021 41.021 41.786 -0.765 RESID 82 (L): HA 4.798 4.798 3.752 1.046 RESID 83 (E): HA 3.906 3.906 3.978 -0.072 RESID 85 (R): N 119.948 119.948 118.775 1.173 RESID 85 (R): HA 3.871 3.871 4.058 -0.187 RESID 85 (R): CA 60.680 60.680 59.284 1.396 RESID 85 (R): CB 31.921 31.921 29.775 2.146 RESID 85 (R): H 8.229 8.229 8.406 -0.177 RESID 86 (L): N 120.227 120.227 120.169 0.058 RESID 86 (L): HA 3.826 3.826 4.079 -0.253 RESID 86 (L): CA 58.190 58.190 57.667 0.523 RESID 86 (L): CB 41.588 41.588 41.883 -0.295 RESID 86 (L): H 8.459 8.459 7.861 0.598 RESID 87 (K): N 120.470 120.470 120.216 0.254 RESID 87 (K): HA 4.021 4.021 3.939 0.082 RESID 87 (K): CA 59.380 59.380 59.705 -0.325 RESID 87 (K): CB 32.898 32.898 32.464 0.434 RESID 87 (K): H 7.945 7.945 7.629 0.316 RESID 88 (L): N 119.799 119.799 120.054 -0.255 RESID 88 (L): HA 4.207 4.207 4.138 0.069 RESID 88 (L): CA 57.680 57.680 57.224 0.456 RESID 88 (L): CB 41.225 41.225 40.911 0.314 RESID 88 (L): H 7.547 7.547 7.887 -0.340 RESID 89 (V): N 118.828 118.828 118.804 0.024 RESID 89 (V): HA 3.318 3.318 3.554 -0.236 RESID 89 (V): CA 67.750 67.750 66.672 1.078 RESID 89 (V): CB 31.378 31.378 31.770 -0.392 RESID 89 (V): H 8.347 8.347 7.874 0.473 RESID 90 (S): N 114.835 114.835 115.250 -0.415 RESID 90 (S): HA 4.207 4.207 4.087 0.120 RESID 90 (S): CA 62.000 62.000 61.622 0.378 RESID 90 (S): CB 62.770 62.770 62.950 -0.180 RESID 90 (S): H 7.942 7.942 7.688 0.254 RESID 91 (E): HA 4.043 4.043 3.982 0.061 RESID 91 (E): CA 59.440 59.440 59.547 -0.107 RESID 91 (E): CB 30.234 30.234 29.615 0.619 RESID 92 (L): N 119.720 119.720 121.242 -1.522 RESID 92 (L): HA 3.948 3.948 3.903 0.045 RESID 92 (L): CA 58.120 58.120 59.016 -0.896 RESID 92 (L): CB 40.576 40.576 41.952 -1.376 RESID 92 (L): H 8.379 8.379 8.672 -0.293 RESID 93 (Q): N 120.938 120.938 118.854 2.084 RESID 93 (Q): HA 4.553 4.553 4.189 0.364 RESID 93 (Q): CA 59.050 59.050 58.986 0.064 RESID 93 (Q): CB 27.980 27.980 28.230 -0.251 RESID 93 (Q): H 8.751 8.751 8.417 0.334 RESID 94 (D): N 122.442 122.442 119.912 2.530 RESID 94 (D): HA 4.459 4.459 4.446 0.013 RESID 94 (D): CA 57.100 57.100 56.739 0.361 RESID 94 (D): CB 40.261 40.261 40.922 -0.661 RESID 94 (D): H 8.470 8.470 8.376 0.094 RESID 95 (A): N 120.437 120.437 120.162 0.275 RESID 95 (A): HA 4.512 4.512 4.354 0.158 RESID 95 (A): CA 51.745 51.745 53.165 -1.420 RESID 95 (A): CB 20.020 20.020 19.795 0.225 RESID 95 (A): H 7.340 7.340 8.159 -0.819 RESID 96 (G): N 106.865 106.865 108.850 -1.985 RESID 96 (G): CA 45.290 45.290 44.876 0.414 RESID 96 (G): H 7.987 7.987 7.984 0.003 RESID 97 (I): N 122.489 122.489 118.431 4.058 RESID 97 (I): HA 4.254 4.254 4.341 -0.087 RESID 97 (I): CA 58.650 58.650 58.331 0.319 RESID 97 (I): CB 37.973 37.973 39.150 -1.177 RESID 97 (I): H 8.062 8.062 7.528 0.534 RESID 98 (K): N 127.459 127.459 122.711 4.748 RESID 98 (K): HA 4.507 4.507 4.663 -0.156 RESID 98 (K): CA 55.921 55.921 55.269 0.652 RESID 98 (K): CB 31.434 31.434 32.408 -0.974 RESID 98 (K): H 8.574 8.574 8.306 0.268 RESID 99 (A): N 130.423 130.423 126.787 3.636 RESID 99 (A): HA 5.764 5.764 5.008 0.756 RESID 99 (A): CA 49.211 49.211 50.392 -1.181 RESID 99 (A): CB 24.870 24.870 21.339 3.531 RESID 99 (A): H 7.813 7.813 8.321 -0.508 RESID 100 (E): N 118.988 118.988 118.739 0.249 RESID 100 (E): HA 4.835 4.835 4.577 0.258 RESID 100 (E): CA 54.706 54.706 54.649 0.057 RESID 100 (E): CB 35.921 35.921 33.179 2.742 RESID 100 (E): H 8.226 8.226 8.470 -0.244 RESID 101 (L): N 120.024 120.024 121.540 -1.516 RESID 101 (L): HA 4.714 4.714 4.582 0.132 RESID 101 (L): CA 54.760 54.760 54.044 0.716 RESID 101 (L): CB 44.084 44.084 44.237 -0.153 RESID 101 (L): H 8.478 8.478 8.435 0.043 RESID 102 (L): N 118.623 118.623 124.251 -5.628 RESID 102 (L): HA 4.034 4.034 4.724 -0.690 RESID 102 (L): CA 58.460 58.460 53.963 4.497 RESID 102 (L): CB 41.225 41.225 46.501 -5.276 RESID 102 (L): H 8.763 8.763 8.200 0.563 RESID 103 (Y): N 115.970 115.970 113.620 2.350 RESID 103 (Y): HA 4.582 4.582 4.872 -0.290 RESID 103 (Y): CA 55.973 55.973 57.349 -1.376 RESID 103 (Y): CB 38.732 38.732 39.003 -0.271 RESID 103 (Y): H 7.378 7.378 8.226 -0.848 RESID 104 (K): N 120.577 120.577 121.980 -1.403 RESID 104 (K): HA 4.139 4.139 4.353 -0.214 RESID 104 (K): CA 56.480 56.480 55.361 1.119 RESID 104 (K): CB 32.922 32.922 33.531 -0.609 RESID 104 (K): H 7.906 7.906 7.443 0.463 RESID 110 (L): HA 4.029 4.029 3.951 0.078 RESID 112 (Q): HA 3.999 3.999 4.386 -0.387 RESID 113 (L): N 120.147 120.147 119.909 0.238 RESID 113 (L): HA 3.983 3.983 4.195 -0.212 RESID 113 (L): CA 58.420 58.420 57.472 0.948 RESID 113 (L): CB 40.593 40.593 41.229 -0.636 RESID 113 (L): H 8.365 8.365 8.831 -0.466 RESID 114 (Q): N 119.995 119.995 118.534 1.461 RESID 114 (Q): HA 4.037 4.037 4.002 0.035 RESID 114 (Q): CA 58.970 58.970 58.851 0.119 RESID 114 (Q): CB 28.190 28.190 28.385 -0.195 RESID 114 (Q): H 8.126 8.126 7.848 0.278 RESID 115 (Y): N 120.358 120.358 119.486 0.872 RESID 115 (Y): HA 4.295 4.295 4.256 0.039 RESID 115 (Y): CA 61.030 61.030 60.053 0.977 RESID 115 (Y): CB 37.769 37.769 37.693 0.076 RESID 115 (Y): H 7.819 7.819 8.032 -0.213 RESID 116 (C): N 116.264 116.264 117.940 -1.676 RESID 116 (C): HA 3.816 3.816 3.629 0.187 RESID 116 (C): CA 64.230 64.230 61.798 2.432 RESID 116 (C): CB 27.320 27.320 28.053 -0.733 RESID 116 (C): H 7.710 7.710 6.941 0.769 RESID 117 (E): N 119.526 119.526 119.368 0.158 RESID 117 (E): HA 3.848 3.848 3.976 -0.128 RESID 117 (E): CA 59.150 59.150 59.439 -0.289 RESID 117 (E): CB 29.700 29.700 29.550 0.150 RESID 117 (E): H 7.912 7.912 8.135 -0.223 RESID 118 (E): N 119.875 119.875 117.877 1.998 RESID 118 (E): HA 3.969 3.969 4.226 -0.257 RESID 118 (E): CA 58.780 58.780 58.736 0.044 RESID 118 (E): CB 29.810 29.810 30.043 -0.233 RESID 118 (E): H 7.988 7.988 7.839 0.149 RESID 119 (A): N 119.118 119.118 121.333 -2.215 RESID 119 (A): HA 4.166 4.166 4.383 -0.217 RESID 119 (A): CA 52.654 52.654 53.565 -0.910 RESID 119 (A): CB 19.080 19.080 19.495 -0.415 RESID 119 (A): H 8.137 8.137 7.666 0.471 RESID 120 (G): N 106.604 106.604 107.682 -1.078 RESID 120 (G): CA 46.377 46.377 44.190 2.187 RESID 120 (G): H 7.550 7.550 8.324 -0.774 RESID 121 (I): N 124.026 124.026 117.634 6.392 RESID 121 (I): HA 4.011 4.011 4.155 -0.144 RESID 121 (I): CA 63.050 63.050 62.522 0.528 RESID 121 (I): CB 40.051 40.051 36.317 3.734 RESID 121 (I): H 7.918 7.918 7.492 0.425 RESID 123 (L): N 119.541 119.541 117.084 2.457 RESID 123 (L): HA 5.503 5.503 4.757 0.746 RESID 123 (L): CA 53.686 53.686 53.954 -0.268 RESID 123 (L): CB 47.057 47.057 46.108 0.949 RESID 123 (L): H 6.973 6.973 7.757 -0.784 RESID 124 (V): N 119.580 119.580 121.111 -1.531 RESID 124 (V): HA 5.036 5.036 5.185 -0.149 RESID 124 (V): CA 59.580 59.580 60.056 -0.476 RESID 124 (V): CB 35.257 35.257 36.968 -1.711 RESID 124 (V): H 8.823 8.823 9.111 -0.288 RESID 125 (A): N 130.810 130.810 124.962 5.848 RESID 125 (A): HA 5.156 5.156 5.153 0.003 RESID 125 (A): CA 49.195 49.195 51.084 -1.889 RESID 125 (A): CB 20.060 20.060 21.952 -1.892 RESID 125 (A): H 9.083 9.083 9.261 -0.178 RESID 126 (I): N 124.925 124.925 125.539 -0.614 RESID 126 (I): HA 4.503 4.503 5.176 -0.673 RESID 126 (I): CA 60.960 60.960 60.086 0.874 RESID 126 (I): CB 39.805 39.805 37.187 2.618 RESID 126 (I): H 9.564 9.564 8.869 0.695 RESID 127 (I): HA 4.643 4.643 4.503 0.140 RESID 127 (I): CA 59.440 59.440 59.958 -0.518 RESID 127 (I): CB 41.002 41.002 38.684 2.318 RESID 129 (E): N 121.547 121.547 125.648 -4.101 RESID 129 (E): HA 3.948 3.948 3.794 0.154 RESID 129 (E): CA 60.400 60.400 59.744 0.656 RESID 129 (E): CB 30.302 30.302 29.298 1.004 RESID 129 (E): H 9.035 9.035 8.959 0.076 RESID 130 (Q): N 120.221 120.221 118.254 1.967 RESID 130 (Q): HA 3.877 3.877 4.075 -0.198 RESID 130 (Q): CA 58.420 58.420 59.374 -0.954 RESID 130 (Q): CB 28.400 28.400 28.533 -0.133 RESID 130 (Q): H 8.914 8.914 8.560 0.354 RESID 131 (E): N 120.680 120.680 120.540 0.140 RESID 131 (E): HA 3.939 3.939 4.105 -0.166 RESID 131 (E): CA 61.210 61.210 59.212 1.998 RESID 131 (E): CB 28.170 28.170 29.573 -1.403 RESID 131 (E): H 8.871 8.871 7.859 1.012 RESID 132 (L): N 118.303 118.303 120.797 -2.494 RESID 132 (L): HA 4.362 4.362 4.060 0.302 RESID 132 (L): CA 56.116 56.116 58.322 -2.206 RESID 132 (L): CB 41.823 41.823 41.956 -0.133 RESID 132 (L): H 8.152 8.152 8.752 -0.600 RESID 133 (K): N 120.924 120.924 118.477 2.447 RESID 133 (K): HA 4.081 4.081 4.153 -0.072 RESID 133 (K): CA 59.580 59.580 58.688 0.892 RESID 133 (K): CB 32.472 32.472 32.695 -0.223 RESID 133 (K): H 7.631 7.631 7.704 -0.073 RESID 134 (D): N 118.256 118.256 116.866 1.390 RESID 134 (D): HA 4.669 4.669 4.637 0.032 RESID 134 (D): CA 55.151 55.151 55.401 -0.250 RESID 134 (D): CB 41.381 41.381 41.838 -0.457 RESID 134 (D): H 7.985 7.985 7.929 0.056 RESID 135 (G): N 109.383 109.383 106.840 2.543 RESID 135 (G): CA 46.563 46.563 45.153 1.410 RESID 135 (G): H 8.019 8.019 8.203 -0.184 RESID 136 (V): N 117.112 117.112 117.458 -0.346 RESID 136 (V): HA 4.903 4.903 4.008 0.895 RESID 136 (V): CA 59.950 59.950 61.170 -1.220 RESID 136 (V): CB 35.885 35.885 33.129 2.756 RESID 136 (V): H 8.229 8.229 7.668 0.561 RESID 137 (I): N 121.971 121.971 121.373 0.598 RESID 137 (I): HA 4.174 4.174 4.265 -0.091 RESID 137 (I): CA 58.560 58.560 60.675 -2.115 RESID 137 (I): CB 40.789 40.789 40.297 0.492 RESID 137 (I): H 8.975 8.975 8.142 0.833 RESID 138 (K): N 126.613 126.613 123.192 3.421 RESID 138 (K): HA 4.924 4.924 5.112 -0.188 RESID 138 (K): CA 55.715 55.715 54.383 1.332 RESID 138 (K): CB 33.217 33.217 36.597 -3.380 RESID 138 (K): H 7.726 7.726 8.193 -0.467 RESID 139 (L): N 129.177 129.177 125.335 3.842 RESID 139 (L): HA 5.203 5.203 4.775 0.428 RESID 139 (L): CA 53.290 53.290 53.213 0.077 RESID 139 (L): CB 44.760 44.760 43.533 1.227 RESID 139 (L): H 9.404 9.404 8.461 0.943 RESID 140 (R): N 128.243 128.243 125.998 2.245 RESID 140 (R): HA 5.262 5.262 4.415 0.847 RESID 140 (R): CA 53.685 53.685 56.851 -3.166 RESID 140 (R): CB 27.990 27.990 30.486 -2.496 RESID 140 (R): H 9.540 9.540 8.512 1.028 RESID 142 (V): N 129.670 129.670 120.735 8.935 RESID 142 (V): HA 3.547 3.547 3.872 -0.325 RESID 142 (V): CA 65.950 65.950 64.824 1.126 RESID 142 (V): CB 32.688 32.688 31.036 1.652 RESID 142 (V): H 8.336 8.336 8.493 -0.157 RESID 143 (T): N 111.061 111.061 114.616 -3.555 RESID 143 (T): HA 4.157 4.157 4.158 -0.001 RESID 143 (T): CA 69.400 69.400 64.860 4.540 RESID 143 (T): CB 70.020 70.020 68.916 1.104 RESID 143 (T): H 8.248 8.248 7.785 0.463 RESID 144 (S): N 115.158 115.158 115.010 0.148 RESID 144 (S): HA 4.514 4.514 4.394 0.120 RESID 144 (S): CA 58.370 58.370 60.803 -2.433 RESID 144 (S): CB 64.500 64.500 63.755 0.745 RESID 144 (S): H 7.812 7.812 8.031 -0.219 RESID 145 (R): N 116.527 116.527 118.996 -2.469 RESID 145 (R): HA 3.826 3.826 4.533 -0.707 RESID 145 (R): CA 58.300 58.300 56.165 2.135 RESID 145 (R): CB 28.200 28.200 31.983 -3.783 RESID 145 (R): H 7.836 7.836 8.001 -0.165 RESID 146 (E): N 119.889 119.889 115.459 4.430 RESID 146 (E): HA 4.269 4.269 4.326 -0.057 RESID 146 (E): CA 56.930 56.930 57.344 -0.414 RESID 146 (E): CB 31.638 31.638 32.148 -0.510 RESID 146 (E): H 7.675 7.675 8.495 -0.820 RESID 147 (E): N 124.286 124.286 119.323 4.963 RESID 147 (E): HA 5.319 5.319 4.532 0.787 RESID 147 (E): CA 54.935 54.935 55.382 -0.447 RESID 147 (E): CB 33.740 33.740 32.700 1.040 RESID 147 (E): H 8.602 8.602 8.128 0.474 RESID 148 (V): N 120.587 120.587 122.218 -1.631 RESID 148 (V): HA 4.534 4.534 4.420 0.114 RESID 148 (V): CA 59.660 59.660 60.135 -0.475 RESID 148 (V): CB 35.690 35.690 35.510 0.180 RESID 148 (V): H 8.536 8.536 7.739 0.797 RESID 149 (D): N 125.031 125.031 124.891 0.140 RESID 149 (D): HA 5.154 5.154 5.130 0.024 RESID 149 (D): CA 53.913 53.913 53.508 0.405 RESID 149 (D): CB 40.781 40.781 41.719 -0.938 RESID 149 (D): H 8.411 8.411 8.405 0.006 RESID 150 (V): N 123.264 123.264 119.553 3.711 RESID 150 (V): HA 4.400 4.400 4.670 -0.270 RESID 150 (V): CA 59.640 59.640 59.078 0.562 RESID 150 (V): CB 35.025 35.025 36.169 -1.144 RESID 150 (V): H 9.061 9.061 8.599 0.462 RESID 151 (R): N 125.112 125.112 123.639 1.473 RESID 151 (R): HA 4.408 4.408 4.510 -0.102 RESID 151 (R): CA 57.110 57.110 54.685 2.425 RESID 151 (R): CB 29.890 29.890 29.500 0.390 RESID 151 (R): H 9.048 9.048 8.838 0.210 RESID 152 (R): N 124.828 124.828 120.603 4.225 RESID 152 (R): HA 3.666 3.666 3.817 -0.151 RESID 152 (R): CA 60.030 60.030 59.446 0.584 RESID 152 (R): CB 30.010 30.010 28.334 1.675 RESID 152 (R): H 8.582 8.582 8.295 0.287 RESID 153 (E): N 116.730 116.730 118.561 -1.831 RESID 153 (E): HA 4.200 4.200 4.070 0.130 RESID 153 (E): CA 58.970 58.970 59.296 -0.326 RESID 153 (E): CB 28.580 28.580 29.163 -0.583 RESID 153 (E): H 9.924 9.924 8.606 1.318 RESID 154 (D): N 119.318 119.318 119.488 -0.170 RESID 154 (D): HA 5.018 5.018 4.533 0.485 RESID 154 (D): CA 54.392 54.392 56.660 -2.268 RESID 154 (D): CB 42.290 42.290 40.258 2.032 RESID 154 (D): H 7.758 7.758 8.704 -0.946 RESID 155 (L): N 121.863 121.863 121.852 0.011 RESID 155 (L): HA 3.815 3.815 4.090 -0.275 RESID 155 (L): CA 59.170 59.170 58.091 1.079 RESID 155 (L): CB 42.628 42.628 41.455 1.173 RESID 155 (L): H 7.315 7.315 7.922 -0.607 RESID 156 (V): N 118.555 118.555 118.022 0.533 RESID 156 (V): HA 3.255 3.255 3.567 -0.312 RESID 156 (V): CA 67.660 67.660 67.040 0.620 RESID 156 (V): CB 31.230 31.230 31.657 -0.427 RESID 156 (V): H 8.490 8.490 7.744 0.746 RESID 157 (E): N 118.568 118.568 120.553 -1.985 RESID 157 (E): HA 3.910 3.910 3.999 -0.089 RESID 157 (E): CA 59.420 59.420 60.255 -0.835 RESID 157 (E): H 8.138 8.138 7.899 0.239 RESID 158 (E): N 118.484 118.484 119.804 -1.320 RESID 158 (E): HA 4.140 4.140 4.012 0.128 RESID 158 (E): CA 57.290 57.290 59.979 -2.689 RESID 158 (E): CB 29.474 29.474 29.408 0.066 RESID 158 (E): H 8.138 8.138 8.331 -0.193 RESID 159 (I): N 119.508 119.508 117.024 2.484 RESID 159 (I): HA 3.428 3.428 3.646 -0.218 RESID 159 (I): CA 65.890 65.890 65.367 0.523 RESID 159 (I): CB 30.000 30.000 37.520 -7.520 RESID 159 (I): H 8.482 8.482 7.749 0.733 RESID 160 (K): N 121.513 121.513 120.214 1.299 RESID 160 (K): HA 3.778 3.778 4.015 -0.237 RESID 160 (K): CA 60.850 60.850 59.544 1.306 RESID 160 (K): CB 32.250 32.250 32.153 0.097 RESID 160 (K): H 8.424 8.424 7.822 0.602 RESID 161 (R): N 118.966 118.966 120.095 -1.129 RESID 161 (R): HA 4.069 4.069 4.013 0.056 RESID 161 (R): CA 59.330 59.330 59.392 -0.062 RESID 161 (R): CB 30.892 30.892 30.256 0.636 RESID 161 (R): H 8.248 8.248 8.382 -0.134 RESID 162 (R): N 117.033 117.033 116.932 0.101 RESID 162 (R): HA 4.242 4.242 4.150 0.092 RESID 162 (R): CA 58.058 58.058 58.663 -0.605 RESID 162 (R): CB 31.790 31.790 30.221 1.569 RESID 162 (R): H 7.811 7.811 8.256 -0.445 RESID 163 (T): N 108.588 108.588 111.963 -3.375 RESID 163 (T): HA 4.549 4.549 4.271 0.278 RESID 163 (T): CA 61.820 61.820 64.144 -2.324 RESID 163 (T): CB 70.020 70.020 69.549 0.471 RESID 163 (T): H 7.831 7.831 7.725 0.106 RESID 164 (G): N 110.640 110.640 109.891 0.749 RESID 164 (G): CA 45.713 45.713 43.763 1.950 RESID 164 (G): H 7.847 7.847 7.946 -0.099 RESID 165 (Q): N 120.993 120.993 118.261 2.732 RESID 165 (Q): HA 3.942 3.942 4.724 -0.782 RESID 165 (Q): CA 56.077 56.077 53.101 2.976 RESID 165 (Q): CB 29.569 29.569 31.016 -1.447 RESID 165 (Q): H 8.141 8.141 8.364 -0.223 RESID 167 (L): N 122.540 122.540 120.498 2.042 RESID 167 (L): H 8.370 8.370 8.270 0.100 RESID 168 (S): N 116.635 116.635 117.692 -1.057 RESID 168 (S): H 8.269 8.269 8.306 -0.037 RESID 169 (I): N 122.767 122.767 120.751 2.016 RESID 169 (I): H 8.165 8.165 7.688 0.477 N HA C CA CB H RESID 3 (R): 2.294 -0.026 ----- -0.259 0.111 -0.249 RESID 4 (A): 0.483 0.067 ----- 0.084 -0.041 -0.397 RESID 5 (A): -0.377 0.150 ----- -0.060 0.039 0.249 RESID 6 (L): 3.088 0.145 ----- -0.132 0.688 0.150 RESID 7 (E): -0.329 -0.044 ----- 0.199 0.251 0.041 RESID 8 (E): 0.378 0.036 ----- 0.577 0.204 0.007 RESID 9 (L): 0.025 0.061 ----- 0.096 -0.188 0.237 RESID 10 (V): 1.163 -0.029 ----- -0.075 0.866 0.319 RESID 11 (K): 2.508 0.073 ----- -0.167 -0.133 0.241 RESID 12 (L): 5.780 -0.201 ----- 0.337 0.620 0.687 RESID 13 (Q): 1.532 0.163 ----- -1.818 -2.040 0.823 RESID 14 (G): 1.867 ----- ----- 0.796 ----- -0.029 RESID 15 (E): 1.516 0.126 ----- -0.367 -0.098 -0.050 RESID 16 (R): 2.733 -0.017 ----- -0.243 -1.056 0.307 RESID 17 (V): -0.347 -0.225 ----- 1.232 0.273 0.142 RESID 18 (R): 0.120 -0.200 ----- 0.467 0.352 -0.102 RESID 19 (G): 0.154 ----- ----- 0.291 ----- 0.398 RESID 20 (L): 2.083 -0.362 ----- 0.488 0.457 -0.335 RESID 21 (K): -2.502 0.159 ----- 0.407 0.597 -0.025 RESID 22 (Q): 3.433 -0.103 ----- 0.185 -0.619 0.534 RESID 23 (Q): -0.839 -0.026 ----- -1.580 -0.644 0.042 RESID 24 (K): 1.833 -0.687 ----- 1.575 -4.223 -0.251 RESID 25 (A): -4.014 0.065 ----- -1.458 3.338 -0.116 RESID 26 (S): 1.499 0.032 ----- 0.506 1.241 -0.181 RESID 27 (A): 1.922 -0.050 ----- 0.619 0.448 0.134 RESID 28 (E): -0.542 -0.003 ----- 0.982 0.221 0.234 RESID 29 (L): 2.449 0.054 ----- 0.462 -0.268 -0.376 RESID 30 (I): -1.415 -0.254 ----- 1.120 0.237 -0.846 RESID 31 (E): -1.294 0.015 ----- 0.047 0.005 -0.097 RESID 32 (E): 0.788 0.086 ----- -0.204 0.138 -0.063 RESID 33 (E): 1.226 0.021 ----- -0.997 -1.837 -0.006 RESID 34 (V): 7.268 -0.051 ----- 0.978 1.784 1.027 RESID 35 (A): 0.309 0.156 ----- 0.319 -1.006 0.284 RESID 36 (K): -0.702 -0.033 ----- 0.623 0.500 -0.034 RESID 37 (L): -1.031 -0.092 ----- 0.474 0.008 -0.585 RESID 38 (L): -1.523 0.128 ----- -0.287 -0.285 0.181 RESID 39 (K): 1.816 0.094 ----- 0.305 0.856 0.124 RESID 40 (L): -0.430 0.191 ----- -0.163 1.336 0.055 RESID 41 (K): -1.064 -0.086 ----- 0.466 0.733 0.062 RESID 42 (A): 0.532 -0.003 ----- 0.090 -0.122 0.232 RESID 43 (Q): -1.031 0.022 ----- -0.997 0.501 -0.218 RESID 44 (L): 6.304 0.041 ----- -0.649 -0.145 -0.066 RESID 45 (G): 2.413 ----- ----- -0.377 ----- 0.145 RESID 46 (P): ----- 0.058 ----- -0.710 0.011 ----- RESID 47 (D): 4.321 -0.127 ----- 1.209 -1.931 0.487 RESID 48 (E): 0.384 -0.034 ----- -1.865 0.531 -0.198 RESID 49 (S): 1.945 0.167 ----- -1.328 0.378 -0.428 RESID 50 (K): 1.812 0.439 ----- -1.595 -2.042 0.491 RESID 51 (Q): 3.168 -0.019 ----- 0.336 1.433 0.588 RESID 52 (K): 1.338 -0.078 ----- 0.816 -1.107 -0.126 RESID 53 (F): 2.960 0.495 ----- -1.022 1.350 -0.223 RESID 54 (V): 8.050 0.228 ----- -0.810 1.161 0.335 RESID 55 (L): 7.491 -0.411 ----- 0.839 -0.103 0.259 RESID 56 (K): 5.424 0.107 ----- -0.983 0.642 -0.077 RESID 57 (T): 0.257 -0.242 ----- -1.756 0.854 -0.616 RESID 59 (K): 0.884 -0.265 ----- 0.004 -0.717 -0.422 RESID 60 (A): 3.431 -0.239 ----- 0.624 -0.708 0.071 RESID 61 (L): -2.053 -0.071 ----- 0.625 0.771 0.017 RESID 62 (E): -0.884 0.225 ----- -0.509 0.022 -0.490 RESID 64 (K): 0.240 -0.339 ----- 0.989 -5.777 -0.028 RESID 65 (I): 4.112 -0.163 ----- 0.326 -0.021 -0.100 RESID 66 (R): 4.265 -0.104 ----- 0.188 -1.333 -0.038 RESID 67 (T): 1.370 -0.189 ----- -0.202 -0.725 0.035 RESID 68 (T): -1.330 0.131 ----- -1.452 -0.375 -0.030 RESID 69 (E): 1.812 -0.058 ----- 0.419 1.549 0.439 RESID 70 (T): 2.062 -0.590 ----- 1.487 -0.803 0.601 RESID 71 (Q): 0.796 -0.211 ----- 0.920 2.700 -0.072 RESID 72 (V): 1.408 -0.242 ----- -1.204 -0.405 0.149 RESID 73 (L): 8.708 0.415 ----- -2.731 -1.389 -0.067 RESID 74 (V): 1.834 -0.121 ----- 2.192 -1.421 0.552 RESID 75 (A): 2.788 0.186 ----- 1.087 2.317 0.373 RESID 76 (S): -2.092 0.041 ----- 0.161 -0.826 -0.353 RESID 77 (A): 3.165 -0.075 ----- 1.572 -0.877 0.592 RESID 78 (Q): -0.308 0.367 ----- 0.758 1.360 -0.388 RESID 81 (L): ----- 0.073 ----- -7.578 -0.765 ----- RESID 82 (L): ----- 1.046 ----- ----- ----- ----- RESID 83 (E): ----- -0.072 ----- ----- ----- ----- RESID 85 (R): 1.173 -0.187 ----- 1.396 2.146 -0.177 RESID 86 (L): 0.058 -0.253 ----- 0.523 -0.295 0.598 RESID 87 (K): 0.254 0.082 ----- -0.325 0.434 0.316 RESID 88 (L): -0.255 0.069 ----- 0.456 0.314 -0.340 RESID 89 (V): 0.024 -0.236 ----- 1.078 -0.392 0.473 RESID 90 (S): -0.415 0.120 ----- 0.378 -0.180 0.254 RESID 91 (E): ----- 0.061 ----- -0.107 0.619 ----- RESID 92 (L): -1.522 0.045 ----- -0.896 -1.376 -0.293 RESID 93 (Q): 2.084 0.364 ----- 0.064 -0.251 0.334 RESID 94 (D): 2.530 0.013 ----- 0.361 -0.661 0.094 RESID 95 (A): 0.275 0.158 ----- -1.420 0.225 -0.819 RESID 96 (G): -1.985 ----- ----- 0.414 ----- 0.003 RESID 97 (I): 4.058 -0.087 ----- 0.319 -1.177 0.534 RESID 98 (K): 4.748 -0.156 ----- 0.652 -0.974 0.268 RESID 99 (A): 3.636 0.756 ----- -1.181 3.531 -0.508 RESID 100 (E): 0.249 0.258 ----- 0.057 2.742 -0.244 RESID 101 (L): -1.516 0.132 ----- 0.716 -0.153 0.043 RESID 102 (L): -5.628 -0.690 ----- 4.497 -5.276 0.563 RESID 103 (Y): 2.350 -0.290 ----- -1.376 -0.271 -0.848 RESID 104 (K): -1.403 -0.214 ----- 1.119 -0.609 0.463 RESID 110 (L): ----- 0.078 ----- ----- ----- ----- RESID 112 (Q): ----- -0.387 ----- ----- ----- ----- RESID 113 (L): 0.238 -0.212 ----- 0.948 -0.636 -0.466 RESID 114 (Q): 1.461 0.035 ----- 0.119 -0.195 0.278 RESID 115 (Y): 0.872 0.039 ----- 0.977 0.076 -0.213 RESID 116 (C): -1.676 0.187 ----- 2.432 -0.733 0.769 RESID 117 (E): 0.158 -0.128 ----- -0.289 0.150 -0.223 RESID 118 (E): 1.998 -0.257 ----- 0.044 -0.233 0.149 RESID 119 (A): -2.215 -0.217 ----- -0.910 -0.415 0.471 RESID 120 (G): -1.078 ----- ----- 2.187 ----- -0.774 RESID 121 (I): 6.392 -0.144 ----- 0.528 3.734 0.425 RESID 123 (L): 2.457 0.746 ----- -0.268 0.949 -0.784 RESID 124 (V): -1.531 -0.149 ----- -0.476 -1.711 -0.288 RESID 125 (A): 5.848 0.003 ----- -1.889 -1.892 -0.178 RESID 126 (I): -0.614 -0.673 ----- 0.874 2.618 0.695 RESID 127 (I): ----- 0.140 ----- -0.518 2.318 ----- RESID 129 (E): -4.101 0.154 ----- 0.656 1.004 0.076 RESID 130 (Q): 1.967 -0.198 ----- -0.954 -0.133 0.354 RESID 131 (E): 0.140 -0.166 ----- 1.998 -1.403 1.012 RESID 132 (L): -2.494 0.302 ----- -2.206 -0.133 -0.600 RESID 133 (K): 2.447 -0.072 ----- 0.892 -0.223 -0.073 RESID 134 (D): 1.390 0.032 ----- -0.250 -0.457 0.056 RESID 135 (G): 2.543 ----- ----- 1.410 ----- -0.184 RESID 136 (V): -0.346 0.895 ----- -1.220 2.756 0.561 RESID 137 (I): 0.598 -0.091 ----- -2.115 0.492 0.833 RESID 138 (K): 3.421 -0.188 ----- 1.332 -3.380 -0.467 RESID 139 (L): 3.842 0.428 ----- 0.077 1.227 0.943 RESID 140 (R): 2.245 0.847 ----- -3.166 -2.496 1.028 RESID 142 (V): 8.935 -0.325 ----- 1.126 1.652 -0.157 RESID 143 (T): -3.555 -0.001 ----- 4.540 1.104 0.463 RESID 144 (S): 0.148 0.120 ----- -2.433 0.745 -0.219 RESID 145 (R): -2.469 -0.707 ----- 2.135 -3.783 -0.165 RESID 146 (E): 4.430 -0.057 ----- -0.414 -0.510 -0.820 RESID 147 (E): 4.963 0.787 ----- -0.447 1.040 0.474 RESID 148 (V): -1.631 0.114 ----- -0.475 0.180 0.797 RESID 149 (D): 0.140 0.024 ----- 0.405 -0.938 0.006 RESID 150 (V): 3.711 -0.270 ----- 0.562 -1.144 0.462 RESID 151 (R): 1.473 -0.102 ----- 2.425 0.390 0.210 RESID 152 (R): 4.225 -0.151 ----- 0.584 1.675 0.287 RESID 153 (E): -1.831 0.130 ----- -0.326 -0.583 1.318 RESID 154 (D): -0.170 0.485 ----- -2.268 2.032 -0.946 RESID 155 (L): 0.011 -0.275 ----- 1.079 1.173 -0.607 RESID 156 (V): 0.533 -0.312 ----- 0.620 -0.427 0.746 RESID 157 (E): -1.985 -0.089 ----- -0.835 ----- 0.239 RESID 158 (E): -1.320 0.128 ----- -2.689 0.066 -0.193 RESID 159 (I): 2.484 -0.218 ----- 0.523 -7.520 0.733 RESID 160 (K): 1.299 -0.237 ----- 1.306 0.097 0.602 RESID 161 (R): -1.129 0.056 ----- -0.062 0.636 -0.134 RESID 162 (R): 0.101 0.092 ----- -0.605 1.569 -0.445 RESID 163 (T): -3.375 0.278 ----- -2.324 0.471 0.106 RESID 164 (G): 0.749 ----- ----- 1.950 ----- -0.099 RESID 165 (Q): 2.732 -0.782 ----- 2.976 -1.447 -0.223 RESID 167 (L): 2.042 ----- ----- ----- ----- 0.100 RESID 168 (S): -1.057 ----- ----- ----- ----- -0.037 RESID 169 (I): 2.016 ----- ----- ----- ----- 0.477 DATA CS_STAT_INFO N RMS: 2.780 ppm Count: 145 Average Difference: -1.103 +/- 2.561 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 157 Average Difference: 0.005 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.384 ppm Count: 146 Average Difference: -0.068 +/- 1.387 ppm DATA CS_STAT_INFO CB RMS: 1.581 ppm Count: 138 Average Difference: 0.055 +/- 1.586 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 145 Average Difference: -0.074 +/- 0.433 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.329 120.329 120.488 -0.159 RESID 2 (E): HA 4.142 4.142 4.256 -0.114 RESID 2 (E): CA 59.070 59.070 58.302 0.768 RESID 2 (E): CB 29.500 29.500 30.099 -0.598 RESID 2 (E): H 8.498 8.498 8.683 -0.185 RESID 3 (R): N 121.547 121.547 120.243 1.304 RESID 3 (R): HA 4.024 4.024 4.167 -0.143 RESID 3 (R): CA 59.240 59.240 58.730 0.511 RESID 3 (R): CB 29.950 29.950 29.868 0.082 RESID 3 (R): H 8.238 8.238 8.494 -0.256 RESID 4 (A): N 121.449 121.449 119.799 1.650 RESID 4 (A): HA 4.203 4.203 4.131 0.072 RESID 4 (A): CA 55.039 55.039 54.848 0.191 RESID 4 (A): CB 17.910 17.910 18.055 -0.145 RESID 4 (A): H 8.068 8.068 8.446 -0.378 RESID 5 (A): N 121.000 121.000 121.569 -0.569 RESID 5 (A): HA 4.218 4.218 4.071 0.147 RESID 5 (A): CA 54.743 54.743 54.830 -0.087 RESID 5 (A): CB 18.410 18.410 18.406 0.004 RESID 5 (A): H 7.831 7.831 7.497 0.334 RESID 6 (L): N 121.402 121.402 118.579 2.823 RESID 6 (L): HA 4.161 4.161 3.992 0.169 RESID 6 (L): CA 57.950 57.950 58.140 -0.190 RESID 6 (L): CB 42.041 42.041 41.462 0.579 RESID 6 (L): H 7.919 7.919 8.043 -0.124 RESID 7 (E): N 119.203 119.203 119.974 -0.771 RESID 7 (E): HA 3.858 3.858 3.886 -0.028 RESID 7 (E): CA 60.230 60.230 60.211 0.019 RESID 7 (E): CB 29.540 29.540 29.492 0.048 RESID 7 (E): H 8.706 8.706 8.138 0.568 RESID 8 (E): N 120.194 120.194 119.788 0.406 RESID 8 (E): HA 4.195 4.195 4.126 0.069 RESID 8 (E): CA 59.170 59.170 58.547 0.623 RESID 8 (E): CB 29.460 29.460 29.134 0.326 RESID 8 (E): H 7.761 7.761 7.752 0.009 RESID 9 (L): N 120.526 120.526 119.887 0.639 RESID 9 (L): HA 4.164 4.164 4.046 0.118 RESID 9 (L): CA 58.120 58.120 58.519 -0.399 RESID 9 (L): CB 41.788 41.788 41.833 -0.045 RESID 9 (L): H 7.913 7.913 7.778 0.135 RESID 10 (V): N 120.804 120.804 119.422 1.382 RESID 10 (V): HA 3.457 3.457 3.489 -0.032 RESID 10 (V): CA 67.030 67.030 66.053 0.977 RESID 10 (V): CB 32.047 32.047 30.707 1.340 RESID 10 (V): H 8.570 8.570 8.077 0.493 RESID 11 (K): N 123.175 123.175 119.442 3.733 RESID 11 (K): HA 4.044 4.044 3.951 0.093 RESID 11 (K): CA 59.870 59.870 59.970 -0.100 RESID 11 (K): CB 32.392 32.392 32.314 0.078 RESID 11 (K): H 7.909 7.909 7.628 0.281 RESID 12 (L): N 120.772 120.772 115.343 5.429 RESID 12 (L): HA 4.106 4.106 4.119 -0.013 RESID 12 (L): CA 57.920 57.920 57.901 0.019 RESID 12 (L): CB 41.837 41.837 40.838 0.999 RESID 12 (L): H 8.436 8.436 7.766 0.670 RESID 13 (Q): N 121.677 121.677 120.683 0.994 RESID 13 (Q): HA 4.334 4.334 4.109 0.225 RESID 13 (Q): CA 57.400 57.400 59.611 -2.211 RESID 13 (Q): CB 26.520 26.520 28.276 -1.756 RESID 13 (Q): H 8.710 8.710 7.408 1.302 RESID 14 (G): N 109.543 109.543 107.174 2.369 RESID 14 (G): CA 47.563 47.563 46.819 0.744 RESID 14 (G): H 8.714 8.714 8.254 0.460 RESID 15 (E): N 123.144 123.144 121.855 1.289 RESID 15 (E): HA 4.148 4.148 3.996 0.152 RESID 15 (E): CA 58.970 58.970 59.938 -0.967 RESID 15 (E): CB 29.460 29.460 29.336 0.124 RESID 15 (E): H 7.913 7.913 7.911 0.002 RESID 16 (R): N 123.135 123.135 119.868 3.267 RESID 16 (R): HA 4.138 4.138 4.104 0.034 RESID 16 (R): CA 58.970 58.970 59.142 -0.172 RESID 16 (R): CB 29.400 29.400 30.393 -0.993 RESID 16 (R): H 8.104 8.104 7.748 0.356 RESID 17 (V): N 119.501 119.501 119.508 -0.007 RESID 17 (V): HA 3.413 3.413 3.656 -0.243 RESID 17 (V): CA 67.450 67.450 66.153 1.297 RESID 17 (V): CB 32.058 32.058 31.749 0.309 RESID 17 (V): H 8.192 8.192 7.977 0.215 RESID 18 (R): N 119.372 119.372 120.079 -0.707 RESID 18 (R): HA 3.934 3.934 4.025 -0.091 RESID 18 (R): CA 60.060 60.060 59.691 0.369 RESID 18 (R): CB 30.272 30.272 29.783 0.489 RESID 18 (R): H 7.980 7.980 8.370 -0.390 RESID 19 (G): N 107.241 107.241 105.941 1.300 RESID 19 (G): CA 47.362 47.362 46.559 0.803 RESID 19 (G): H 8.362 8.362 7.941 0.421 RESID 20 (L): N 122.627 122.627 123.326 -0.699 RESID 20 (L): HA 4.049 4.049 4.154 -0.105 RESID 20 (L): CA 57.890 57.890 57.875 0.015 RESID 20 (L): CB 42.420 42.420 42.007 0.413 RESID 20 (L): H 8.049 8.049 8.074 -0.025 RESID 21 (K): N 118.255 118.255 118.972 -0.717 RESID 21 (K): HA 4.058 4.058 3.951 0.107 RESID 21 (K): CA 60.010 60.010 59.558 0.452 RESID 21 (K): CB 32.594 32.594 32.345 0.249 RESID 21 (K): H 8.123 8.123 8.389 -0.266 RESID 22 (Q): N 121.183 121.183 117.734 3.449 RESID 22 (Q): HA 4.087 4.087 4.169 -0.082 RESID 22 (Q): CA 58.760 58.760 58.524 0.236 RESID 22 (Q): CB 28.600 28.600 28.966 -0.366 RESID 22 (Q): H 8.234 8.234 7.758 0.476 RESID 23 (Q): N 116.219 116.219 118.141 -1.922 RESID 23 (Q): HA 4.263 4.263 4.276 -0.013 RESID 23 (Q): CA 55.678 55.678 57.507 -1.829 RESID 23 (Q): CB 29.270 29.270 29.710 -0.440 RESID 23 (Q): H 7.820 7.820 8.114 -0.294 RESID 24 (K): N 117.349 117.349 115.358 1.991 RESID 24 (K): HA 3.912 3.912 4.518 -0.606 RESID 24 (K): CA 57.030 57.030 55.551 1.478 RESID 24 (K): CB 28.850 28.850 33.744 -4.894 RESID 24 (K): H 7.884 7.884 7.928 -0.044 RESID 25 (A): N 119.909 119.909 124.212 -4.303 RESID 25 (A): HA 4.279 4.279 4.162 0.117 RESID 25 (A): CA 52.020 52.020 53.779 -1.759 RESID 25 (A): CB 21.320 21.320 18.054 3.266 RESID 25 (A): H 7.620 7.620 7.645 -0.025 RESID 26 (S): N 113.188 113.188 113.169 0.019 RESID 26 (S): HA 4.244 4.244 4.345 -0.101 RESID 26 (S): CA 58.390 58.390 58.032 0.358 RESID 26 (S): CB 63.830 63.830 62.477 1.353 RESID 26 (S): H 8.228 8.228 8.398 -0.170 RESID 27 (A): N 127.550 127.550 125.867 1.683 RESID 27 (A): HA 3.984 3.984 4.029 -0.045 RESID 27 (A): CA 55.582 55.582 55.280 0.302 RESID 27 (A): CB 18.770 18.770 18.751 0.019 RESID 27 (A): H 8.769 8.769 8.535 0.234 RESID 28 (E): N 117.317 117.317 118.668 -1.351 RESID 28 (E): HA 4.074 4.074 4.083 -0.009 RESID 28 (E): CA 59.700 59.700 59.197 0.503 RESID 28 (E): CB 29.080 29.080 29.150 -0.070 RESID 28 (E): H 8.830 8.830 8.611 0.219 RESID 29 (L): N 122.971 122.971 120.176 2.795 RESID 29 (L): HA 4.311 4.311 4.109 0.202 RESID 29 (L): CA 57.570 57.570 57.813 -0.243 RESID 29 (L): CB 41.605 41.605 41.790 -0.185 RESID 29 (L): H 7.401 7.401 7.688 -0.287 RESID 30 (I): N 118.784 118.784 120.756 -1.972 RESID 30 (I): HA 3.397 3.397 3.583 -0.186 RESID 30 (I): CA 66.310 66.310 65.788 0.522 RESID 30 (I): CB 37.823 37.823 37.617 0.206 RESID 30 (I): H 8.019 8.019 8.831 -0.812 RESID 31 (E): N 118.215 118.215 119.043 -0.828 RESID 31 (E): HA 3.968 3.968 3.956 0.012 RESID 31 (E): CA 59.840 59.840 59.901 -0.061 RESID 31 (E): CB 29.440 29.440 29.311 0.129 RESID 31 (E): H 8.367 8.367 8.378 -0.011 RESID 32 (E): N 120.284 120.284 119.913 0.371 RESID 32 (E): HA 4.154 4.154 4.019 0.135 RESID 32 (E): CA 59.380 59.380 59.751 -0.371 RESID 32 (E): CB 29.840 29.840 29.658 0.182 RESID 32 (E): H 7.667 7.667 7.766 -0.099 RESID 33 (E): N 120.010 120.010 118.457 1.553 RESID 33 (E): HA 4.218 4.218 4.096 0.122 RESID 33 (E): CA 58.380 58.380 59.315 -0.935 RESID 33 (E): CB 28.180 28.180 29.736 -1.556 RESID 33 (E): H 8.156 8.156 8.161 -0.005 RESID 34 (V): N 125.322 125.322 120.971 4.351 RESID 34 (V): HA 3.642 3.642 3.683 -0.041 RESID 34 (V): CA 66.850 66.850 66.373 0.477 RESID 34 (V): CB 31.840 31.840 31.204 0.636 RESID 34 (V): H 9.243 9.243 7.943 1.300 RESID 35 (A): N 123.214 123.214 121.400 1.814 RESID 35 (A): HA 4.098 4.098 3.951 0.147 RESID 35 (A): CA 55.742 55.742 55.468 0.274 RESID 35 (A): CB 17.250 17.250 18.146 -0.896 RESID 35 (A): H 8.160 8.160 8.514 -0.354 RESID 36 (K): N 117.979 117.979 118.609 -0.630 RESID 36 (K): HA 3.995 3.995 4.063 -0.068 RESID 36 (K): CA 59.800 59.800 59.422 0.378 RESID 36 (K): CB 32.862 32.862 32.465 0.397 RESID 36 (K): H 7.607 7.607 7.741 -0.134 RESID 37 (L): N 120.957 120.957 119.825 1.132 RESID 37 (L): HA 4.003 4.003 4.219 -0.216 RESID 37 (L): CA 58.510 58.510 58.161 0.349 RESID 37 (L): CB 42.030 42.030 41.453 0.577 RESID 37 (L): H 7.762 7.762 7.778 -0.016 RESID 38 (L): N 118.910 118.910 120.892 -1.982 RESID 38 (L): HA 3.976 3.976 3.839 0.137 RESID 38 (L): CA 58.270 58.270 58.212 0.058 RESID 38 (L): CB 40.958 40.958 41.236 -0.278 RESID 38 (L): H 8.636 8.636 8.688 -0.052 RESID 39 (K): N 120.804 120.804 118.467 2.337 RESID 39 (K): HA 4.080 4.080 4.053 0.027 RESID 39 (K): CA 59.451 59.451 59.041 0.410 RESID 39 (K): CB 32.658 32.658 31.649 1.009 RESID 39 (K): H 7.864 7.864 7.773 0.091 RESID 40 (L): N 120.940 120.940 121.195 -0.255 RESID 40 (L): HA 4.110 4.110 3.933 0.177 RESID 40 (L): CA 57.940 57.940 58.154 -0.214 RESID 40 (L): CB 43.086 43.086 41.558 1.528 RESID 40 (L): H 7.831 7.831 7.776 0.055 RESID 41 (K): N 117.563 117.563 118.577 -1.014 RESID 41 (K): HA 3.850 3.850 3.890 -0.040 RESID 41 (K): CA 60.080 60.080 59.667 0.413 RESID 41 (K): CB 32.503 32.503 32.261 0.242 RESID 41 (K): H 8.493 8.493 8.026 0.467 RESID 42 (A): N 121.396 121.396 119.857 1.539 RESID 42 (A): HA 4.189 4.189 4.070 0.119 RESID 42 (A): CA 54.280 54.280 54.459 -0.179 RESID 42 (A): CB 17.900 17.900 18.592 -0.692 RESID 42 (A): H 7.918 7.918 7.598 0.320 RESID 43 (Q): N 116.883 116.883 118.062 -1.179 RESID 43 (Q): HA 4.136 4.136 4.139 -0.003 RESID 43 (Q): CA 57.410 57.410 58.346 -0.937 RESID 43 (Q): CB 29.580 29.580 29.290 0.290 RESID 43 (Q): H 7.591 7.591 7.537 0.054 RESID 44 (L): N 119.828 119.828 119.280 0.548 RESID 44 (L): HA 4.208 4.208 4.068 0.140 RESID 44 (L): CA 56.077 56.077 55.287 0.790 RESID 44 (L): CB 42.427 42.427 39.647 2.780 RESID 44 (L): H 7.574 7.574 7.686 -0.112 RESID 45 (G): N 106.906 106.906 109.788 -2.882 RESID 45 (G): CA 44.524 44.524 45.355 -0.831 RESID 45 (G): H 7.687 7.687 8.295 -0.608 RESID 46 (P): HA 4.447 4.447 4.595 -0.148 RESID 46 (P): CA 63.110 63.110 62.605 0.505 RESID 46 (P): CB 32.430 32.430 32.288 0.142 RESID 47 (D): N 121.060 121.060 120.428 0.632 RESID 47 (D): HA 4.578 4.578 4.818 -0.240 RESID 47 (D): CA 54.482 54.482 53.391 1.091 RESID 47 (D): CB 41.003 41.003 44.078 -3.075 RESID 47 (D): H 8.446 8.446 8.442 0.004 RESID 48 (E): N 123.347 123.347 122.993 0.354 RESID 48 (E): HA 4.244 4.244 4.548 -0.304 RESID 48 (E): CA 56.930 56.930 57.200 -0.270 RESID 48 (E): CB 30.547 30.547 31.070 -0.523 RESID 48 (E): H 8.577 8.577 8.744 -0.167 RESID 49 (S): N 116.751 116.751 114.875 1.876 RESID 49 (S): HA 4.349 4.349 4.409 -0.060 RESID 49 (S): CA 59.380 59.380 59.642 -0.262 RESID 49 (S): CB 63.460 63.460 63.588 -0.128 RESID 49 (S): H 8.399 8.399 8.322 0.077 RESID 50 (K): N 121.935 121.935 121.450 0.485 RESID 50 (K): HA 4.441 4.441 4.146 0.295 RESID 50 (K): CA 56.520 56.520 56.695 -0.175 RESID 50 (K): CB 30.455 30.455 33.223 -2.768 RESID 50 (K): H 8.058 8.058 7.560 0.498 RESID 51 (Q): N 122.155 122.155 121.639 0.516 RESID 51 (Q): HA 4.203 4.203 4.278 -0.075 RESID 51 (Q): CA 57.209 57.209 57.118 0.091 RESID 51 (Q): CB 30.788 30.788 28.336 2.452 RESID 51 (Q): H 8.273 8.273 8.686 -0.413 RESID 52 (K): N 122.761 122.761 122.936 -0.175 RESID 52 (K): HA 4.315 4.315 4.375 -0.060 RESID 52 (K): CA 56.480 56.480 56.598 -0.118 RESID 52 (K): CB 32.922 32.922 32.789 0.133 RESID 52 (K): H 8.251 8.251 8.392 -0.141 RESID 53 (F): N 121.326 121.326 121.784 -0.458 RESID 53 (F): HA 4.644 4.644 4.703 -0.059 RESID 53 (F): CA 57.640 57.640 57.343 0.297 RESID 53 (F): CB 39.588 39.588 39.592 -0.004 RESID 53 (F): H 8.153 8.153 8.394 -0.241 RESID 54 (V): N 122.941 122.941 121.711 1.230 RESID 54 (V): HA 4.043 4.043 4.396 -0.353 RESID 54 (V): CA 61.980 61.980 61.802 0.178 RESID 54 (V): CB 33.181 33.181 32.968 0.213 RESID 54 (V): H 7.960 7.960 7.623 0.337 RESID 55 (L): N 126.751 126.751 126.294 0.457 RESID 55 (L): HA 4.313 4.313 4.467 -0.154 RESID 55 (L): CA 55.060 55.060 55.182 -0.122 RESID 55 (L): CB 42.315 42.315 43.282 -0.967 RESID 55 (L): H 8.226 8.226 8.283 -0.057 RESID 56 (K): N 123.614 123.614 122.105 1.509 RESID 56 (K): HA 4.372 4.372 4.260 0.112 RESID 56 (K): CA 55.912 55.912 56.849 -0.938 RESID 56 (K): CB 33.191 33.191 32.457 0.734 RESID 56 (K): H 8.320 8.320 8.041 0.279 RESID 57 (T): N 115.794 115.794 119.098 -3.304 RESID 57 (T): HA 4.349 4.349 4.716 -0.367 RESID 57 (T): CA 58.960 58.960 59.550 -0.590 RESID 57 (T): CB 70.740 70.740 69.299 1.441 RESID 57 (T): H 7.892 7.892 8.096 -0.204 RESID 59 (K): N 121.755 121.755 122.502 -0.747 RESID 59 (K): HA 4.227 4.227 4.169 0.058 RESID 59 (K): CA 56.520 56.520 57.355 -0.835 RESID 59 (K): CB 33.094 33.094 32.625 0.469 RESID 59 (K): H 8.300 8.300 8.314 -0.014 RESID 60 (A): N 125.263 125.263 126.706 -1.443 RESID 60 (A): HA 4.278 4.278 4.474 -0.197 RESID 60 (A): CA 52.864 52.864 52.441 0.423 RESID 60 (A): CB 18.980 18.980 19.322 -0.342 RESID 60 (A): H 8.290 8.290 8.450 -0.160 RESID 61 (L): N 121.255 121.255 121.140 0.115 RESID 61 (L): HA 4.280 4.280 4.366 -0.086 RESID 61 (L): CA 55.585 55.585 55.427 0.158 RESID 61 (L): CB 42.245 42.245 41.342 0.903 RESID 61 (L): H 8.144 8.144 8.007 0.137 RESID 62 (E): N 121.401 121.401 124.384 -2.983 RESID 62 (E): HA 4.276 4.276 4.372 -0.096 RESID 62 (E): CA 56.930 56.930 56.767 0.163 RESID 62 (E): CB 30.235 30.235 31.116 -0.881 RESID 62 (E): H 8.266 8.266 8.733 -0.467 RESID 64 (K): N 120.575 120.575 123.252 -2.677 RESID 64 (K): HA 4.244 4.244 4.559 -0.315 RESID 64 (K): CA 56.085 56.085 56.212 -0.127 RESID 64 (K): CB 29.470 29.470 34.239 -4.769 RESID 64 (K): H 8.106 8.106 8.304 -0.198 RESID 65 (I): N 122.492 122.492 120.413 2.079 RESID 65 (I): HA 4.140 4.140 4.284 -0.144 RESID 65 (I): CA 61.180 61.180 61.604 -0.424 RESID 65 (I): CB 38.550 38.550 39.452 -0.902 RESID 65 (I): H 8.135 8.135 7.998 0.137 RESID 66 (R): N 125.714 125.714 125.247 0.467 RESID 66 (R): HA 4.468 4.468 4.545 -0.077 RESID 66 (R): CA 56.067 56.067 57.316 -1.249 RESID 66 (R): CB 31.026 31.026 30.361 0.665 RESID 66 (R): H 8.402 8.402 8.846 -0.444 RESID 67 (T): N 115.622 115.622 114.775 0.847 RESID 67 (T): HA 4.445 4.445 4.189 0.256 RESID 67 (T): CA 61.650 61.650 63.461 -1.811 RESID 67 (T): CB 69.620 69.620 68.680 0.940 RESID 67 (T): H 8.281 8.281 8.376 -0.095 RESID 68 (T): N 116.774 116.774 113.097 3.677 RESID 68 (T): HA 4.503 4.503 4.331 0.172 RESID 68 (T): CA 61.050 61.050 62.610 -1.560 RESID 68 (T): CB 69.210 69.210 68.912 0.298 RESID 68 (T): H 8.076 8.076 7.727 0.349 RESID 69 (E): N 124.048 124.048 121.684 2.364 RESID 69 (E): HA 4.376 4.376 4.382 -0.006 RESID 69 (E): CA 56.400 56.400 56.175 0.225 RESID 69 (E): CB 30.618 30.618 28.914 1.704 RESID 69 (E): H 8.515 8.515 8.288 0.227 RESID 70 (T): N 118.988 118.988 115.529 3.459 RESID 70 (T): HA 3.741 3.741 4.360 -0.619 RESID 70 (T): CA 64.680 64.680 62.826 1.854 RESID 70 (T): CB 68.770 68.770 69.201 -0.431 RESID 70 (T): H 8.259 8.259 7.791 0.468 RESID 71 (Q): N 125.858 125.858 127.194 -1.336 RESID 71 (Q): HA 4.294 4.294 4.409 -0.115 RESID 71 (Q): CA 57.400 57.400 56.122 1.278 RESID 71 (Q): CB 32.071 32.071 30.161 1.910 RESID 71 (Q): H 8.795 8.795 8.662 0.133 RESID 72 (V): N 113.505 113.505 111.344 2.161 RESID 72 (V): HA 4.898 4.898 4.854 0.044 RESID 72 (V): CA 58.620 58.620 58.819 -0.199 RESID 72 (V): CB 35.404 35.404 34.941 0.464 RESID 72 (V): H 7.325 7.325 7.298 0.027 RESID 73 (L): N 128.725 128.725 120.776 7.949 RESID 73 (L): HA 5.092 5.092 5.248 -0.156 RESID 73 (L): CA 52.740 52.740 52.886 -0.146 RESID 73 (L): CB 45.081 45.081 46.282 -1.202 RESID 73 (L): H 8.170 8.170 7.505 0.665 RESID 74 (V): N 127.634 127.634 119.128 8.506 RESID 74 (V): HA 4.766 4.766 5.037 -0.271 RESID 74 (V): CA 62.090 62.090 60.290 1.800 RESID 74 (V): CB 31.690 31.690 33.458 -1.768 RESID 74 (V): H 8.913 8.913 7.892 1.021 RESID 75 (A): N 132.602 132.602 129.798 2.804 RESID 75 (A): HA 4.807 4.807 4.596 0.211 RESID 75 (A): CA 50.900 50.900 50.597 0.303 RESID 75 (A): CB 23.920 23.920 21.589 2.331 RESID 75 (A): H 9.421 9.421 8.996 0.425 RESID 76 (S): N 111.274 111.274 119.513 -8.239 RESID 76 (S): HA 4.951 4.951 4.937 0.014 RESID 76 (S): CA 56.940 56.940 56.504 0.436 RESID 76 (S): CB 65.960 65.960 64.767 1.192 RESID 76 (S): H 8.106 8.106 8.052 0.054 RESID 77 (A): N 125.393 125.393 128.504 -3.111 RESID 77 (A): HA 4.461 4.461 4.649 -0.188 RESID 77 (A): CA 52.754 52.754 50.540 2.214 RESID 77 (A): CB 19.740 19.740 20.850 -1.110 RESID 77 (A): H 9.004 9.004 7.808 1.196 RESID 78 (Q): N 116.290 116.290 116.445 -0.155 RESID 78 (Q): HA 4.443 4.443 3.915 0.528 RESID 78 (Q): CA 56.630 56.630 58.387 -1.757 RESID 78 (Q): CB 30.553 30.553 28.539 2.014 RESID 78 (Q): H 7.985 7.985 8.741 -0.756 RESID 81 (L): HA 4.563 4.563 4.615 -0.052 RESID 81 (L): CA 47.000 47.000 53.904 -6.904 RESID 81 (L): CB 41.021 41.021 44.167 -3.146 RESID 82 (L): HA 4.798 4.798 3.913 0.885 RESID 83 (E): HA 3.906 3.906 4.007 -0.101 RESID 85 (R): N 119.948 119.948 119.773 0.175 RESID 85 (R): HA 3.871 3.871 4.117 -0.246 RESID 85 (R): CA 60.680 60.680 59.010 1.670 RESID 85 (R): CB 31.921 31.921 29.875 2.046 RESID 85 (R): H 8.229 8.229 7.802 0.427 RESID 86 (L): N 120.227 120.227 120.440 -0.213 RESID 86 (L): HA 3.826 3.826 3.966 -0.140 RESID 86 (L): CA 58.190 58.190 58.758 -0.568 RESID 86 (L): CB 41.588 41.588 41.474 0.114 RESID 86 (L): H 8.459 8.459 8.082 0.377 RESID 87 (K): N 120.470 120.470 119.962 0.508 RESID 87 (K): HA 4.021 4.021 4.041 -0.020 RESID 87 (K): CA 59.380 59.380 59.564 -0.184 RESID 87 (K): CB 32.898 32.898 32.314 0.584 RESID 87 (K): H 7.945 7.945 8.006 -0.061 RESID 88 (L): N 119.799 119.799 120.776 -0.977 RESID 88 (L): HA 4.207 4.207 4.067 0.140 RESID 88 (L): CA 57.680 57.680 58.100 -0.420 RESID 88 (L): CB 41.225 41.225 42.066 -0.841 RESID 88 (L): H 7.547 7.547 7.840 -0.293 RESID 89 (V): N 118.828 118.828 118.620 0.208 RESID 89 (V): HA 3.318 3.318 3.572 -0.254 RESID 89 (V): CA 67.750 67.750 67.631 0.119 RESID 89 (V): CB 31.378 31.378 31.301 0.077 RESID 89 (V): H 8.347 8.347 8.757 -0.410 RESID 90 (S): N 114.835 114.835 116.539 -1.704 RESID 90 (S): HA 4.207 4.207 4.189 0.018 RESID 90 (S): CA 62.000 62.000 61.895 0.105 RESID 90 (S): CB 62.770 62.770 62.612 0.158 RESID 90 (S): H 7.942 7.942 8.446 -0.504 RESID 91 (E): HA 4.043 4.043 4.063 -0.020 RESID 91 (E): CA 59.440 59.440 59.415 0.025 RESID 91 (E): CB 30.234 30.234 29.596 0.638 RESID 92 (L): N 119.720 119.720 119.940 -0.220 RESID 92 (L): HA 3.948 3.948 3.981 -0.033 RESID 92 (L): CA 58.120 58.120 58.048 0.072 RESID 92 (L): CB 40.576 40.576 42.099 -1.523 RESID 92 (L): H 8.379 8.379 7.893 0.486 RESID 93 (Q): N 120.938 120.938 119.130 1.808 RESID 93 (Q): HA 4.553 4.553 4.395 0.158 RESID 93 (Q): CA 59.050 59.050 58.897 0.153 RESID 93 (Q): CB 27.980 27.980 28.570 -0.590 RESID 93 (Q): H 8.751 8.751 8.481 0.270 RESID 94 (D): N 122.442 122.442 119.833 2.609 RESID 94 (D): HA 4.459 4.459 4.475 -0.016 RESID 94 (D): CA 57.100 57.100 56.610 0.490 RESID 94 (D): CB 40.261 40.261 40.695 -0.434 RESID 94 (D): H 8.470 8.470 8.487 -0.017 RESID 95 (A): N 120.437 120.437 120.532 -0.095 RESID 95 (A): HA 4.512 4.512 4.397 0.115 RESID 95 (A): CA 51.745 51.745 53.440 -1.695 RESID 95 (A): CB 20.020 20.020 19.832 0.188 RESID 95 (A): H 7.340 7.340 7.877 -0.537 RESID 96 (G): N 106.865 106.865 106.507 0.358 RESID 96 (G): CA 45.290 45.290 44.579 0.711 RESID 96 (G): H 7.987 7.987 7.637 0.350 RESID 97 (I): N 122.489 122.489 118.495 3.994 RESID 97 (I): HA 4.254 4.254 4.309 -0.055 RESID 97 (I): CA 58.650 58.650 58.490 0.160 RESID 97 (I): CB 37.973 37.973 38.525 -0.552 RESID 97 (I): H 8.062 8.062 7.514 0.548 RESID 98 (K): N 127.459 127.459 124.496 2.963 RESID 98 (K): HA 4.507 4.507 4.279 0.228 RESID 98 (K): CA 55.921 55.921 55.288 0.633 RESID 98 (K): CB 31.434 31.434 32.180 -0.746 RESID 98 (K): H 8.574 8.574 8.809 -0.235 RESID 99 (A): N 130.423 130.423 129.973 0.450 RESID 99 (A): HA 5.764 5.764 4.618 1.146 RESID 99 (A): CA 49.211 49.211 51.654 -2.443 RESID 99 (A): CB 24.870 24.870 19.921 4.949 RESID 99 (A): H 7.813 7.813 8.410 -0.597 RESID 100 (E): N 118.988 118.988 123.217 -4.229 RESID 100 (E): HA 4.835 4.835 4.910 -0.075 RESID 100 (E): CA 54.706 54.706 55.381 -0.675 RESID 100 (E): CB 35.921 35.921 33.063 2.858 RESID 100 (E): H 8.226 8.226 8.239 -0.013 RESID 101 (L): N 120.024 120.024 118.495 1.529 RESID 101 (L): HA 4.714 4.714 4.916 -0.202 RESID 101 (L): CA 54.760 54.760 54.632 0.128 RESID 101 (L): CB 44.084 44.084 43.720 0.364 RESID 101 (L): H 8.478 8.478 8.495 -0.017 RESID 102 (L): N 118.623 118.623 123.857 -5.234 RESID 102 (L): HA 4.034 4.034 4.034 0.000 RESID 102 (L): CA 58.460 58.460 54.100 4.360 RESID 102 (L): CB 41.225 41.225 43.164 -1.940 RESID 102 (L): H 8.763 8.763 7.058 1.705 RESID 103 (Y): N 115.970 115.970 112.597 3.373 RESID 103 (Y): HA 4.582 4.582 4.343 0.239 RESID 103 (Y): CA 55.973 55.973 57.737 -1.764 RESID 103 (Y): CB 38.732 38.732 35.066 3.666 RESID 103 (Y): H 7.378 7.378 7.683 -0.305 RESID 104 (K): N 120.577 120.577 121.241 -0.664 RESID 104 (K): HA 4.139 4.139 4.055 0.084 RESID 104 (K): CA 56.480 56.480 57.879 -1.399 RESID 104 (K): CB 32.922 32.922 31.761 1.161 RESID 104 (K): H 7.906 7.906 8.042 -0.136 RESID 110 (L): HA 4.029 4.029 4.127 -0.098 RESID 112 (Q): HA 3.999 3.999 4.172 -0.173 RESID 113 (L): N 120.147 120.147 119.663 0.484 RESID 113 (L): HA 3.983 3.983 4.271 -0.288 RESID 113 (L): CA 58.420 58.420 56.953 1.467 RESID 113 (L): CB 40.593 40.593 41.422 -0.829 RESID 113 (L): H 8.365 8.365 7.872 0.493 RESID 114 (Q): N 119.995 119.995 119.676 0.319 RESID 114 (Q): HA 4.037 4.037 4.067 -0.030 RESID 114 (Q): CA 58.970 58.970 59.389 -0.419 RESID 114 (Q): CB 28.190 28.190 28.908 -0.718 RESID 114 (Q): H 8.126 8.126 7.888 0.238 RESID 115 (Y): N 120.358 120.358 121.137 -0.779 RESID 115 (Y): HA 4.295 4.295 4.346 -0.051 RESID 115 (Y): CA 61.030 61.030 61.452 -0.422 RESID 115 (Y): CB 37.769 37.769 38.592 -0.823 RESID 115 (Y): H 7.819 7.819 8.879 -1.060 RESID 116 (C): N 116.264 116.264 118.469 -2.205 RESID 116 (C): HA 3.816 3.816 3.973 -0.157 RESID 116 (C): CA 64.230 64.230 61.960 2.270 RESID 116 (C): CB 27.320 27.320 27.304 0.016 RESID 116 (C): H 7.710 7.710 8.001 -0.291 RESID 117 (E): N 119.526 119.526 118.793 0.733 RESID 117 (E): HA 3.848 3.848 4.102 -0.254 RESID 117 (E): CA 59.150 59.150 58.970 0.180 RESID 117 (E): CB 29.700 29.700 29.885 -0.185 RESID 117 (E): H 7.912 7.912 7.674 0.238 RESID 118 (E): N 119.875 119.875 118.521 1.354 RESID 118 (E): HA 3.969 3.969 4.191 -0.222 RESID 118 (E): CA 58.780 58.780 58.187 0.593 RESID 118 (E): CB 29.810 29.810 30.002 -0.192 RESID 118 (E): H 7.988 7.988 7.872 0.116 RESID 119 (A): N 119.118 119.118 120.584 -1.466 RESID 119 (A): HA 4.166 4.166 4.147 0.019 RESID 119 (A): CA 52.654 52.654 52.280 0.374 RESID 119 (A): CB 19.080 19.080 19.053 0.027 RESID 119 (A): H 8.137 8.137 7.772 0.365 RESID 120 (G): N 106.604 106.604 105.136 1.468 RESID 120 (G): CA 46.377 46.377 44.092 2.285 RESID 120 (G): H 7.550 7.550 7.549 0.001 RESID 121 (I): N 124.026 124.026 112.567 11.459 RESID 121 (I): HA 4.011 4.011 4.267 -0.256 RESID 121 (I): CA 63.050 63.050 62.202 0.848 RESID 121 (I): CB 40.051 40.051 37.101 2.950 RESID 121 (I): H 7.918 7.918 8.229 -0.311 RESID 123 (L): N 119.541 119.541 116.480 3.061 RESID 123 (L): HA 5.503 5.503 4.768 0.735 RESID 123 (L): CA 53.686 53.686 53.176 0.510 RESID 123 (L): CB 47.057 47.057 46.099 0.958 RESID 123 (L): H 6.973 6.973 7.885 -0.912 RESID 124 (V): N 119.580 119.580 118.298 1.282 RESID 124 (V): HA 5.036 5.036 4.943 0.093 RESID 124 (V): CA 59.580 59.580 60.306 -0.726 RESID 124 (V): CB 35.257 35.257 36.617 -1.359 RESID 124 (V): H 8.823 8.823 8.557 0.266 RESID 125 (A): N 130.810 130.810 125.225 5.585 RESID 125 (A): HA 5.156 5.156 4.907 0.249 RESID 125 (A): CA 49.195 49.195 51.472 -2.277 RESID 125 (A): CB 20.060 20.060 21.549 -1.489 RESID 125 (A): H 9.083 9.083 9.105 -0.022 RESID 126 (I): N 124.925 124.925 124.133 0.792 RESID 126 (I): HA 4.503 4.503 5.183 -0.680 RESID 126 (I): CA 60.960 60.960 60.044 0.916 RESID 126 (I): CB 39.805 39.805 40.703 -0.898 RESID 126 (I): H 9.564 9.564 7.446 2.118 RESID 127 (I): HA 4.643 4.643 4.376 0.267 RESID 127 (I): CA 59.440 59.440 60.724 -1.284 RESID 127 (I): CB 41.002 41.002 39.163 1.839 RESID 129 (E): N 121.547 121.547 114.861 6.686 RESID 129 (E): HA 3.948 3.948 4.356 -0.408 RESID 129 (E): CA 60.400 60.400 56.910 3.490 RESID 129 (E): CB 30.302 30.302 29.022 1.280 RESID 129 (E): H 9.035 9.035 7.968 1.067 RESID 130 (Q): N 120.221 120.221 119.786 0.435 RESID 130 (Q): HA 3.877 3.877 4.071 -0.194 RESID 130 (Q): CA 58.420 58.420 59.386 -0.966 RESID 130 (Q): CB 28.400 28.400 28.650 -0.250 RESID 130 (Q): H 8.914 8.914 8.530 0.384 RESID 131 (E): N 120.680 120.680 119.614 1.066 RESID 131 (E): HA 3.939 3.939 4.140 -0.201 RESID 131 (E): CA 61.210 61.210 59.515 1.695 RESID 131 (E): CB 28.170 28.170 28.987 -0.817 RESID 131 (E): H 8.871 8.871 8.622 0.249 RESID 132 (L): N 118.303 118.303 116.889 1.414 RESID 132 (L): HA 4.362 4.362 4.124 0.238 RESID 132 (L): CA 56.116 56.116 58.006 -1.890 RESID 132 (L): CB 41.823 41.823 41.211 0.612 RESID 132 (L): H 8.152 8.152 8.368 -0.216 RESID 133 (K): N 120.924 120.924 118.192 2.732 RESID 133 (K): HA 4.081 4.081 4.110 -0.029 RESID 133 (K): CA 59.580 59.580 58.708 0.872 RESID 133 (K): CB 32.472 32.472 32.490 -0.018 RESID 133 (K): H 7.631 7.631 7.465 0.166 RESID 134 (D): N 118.256 118.256 117.342 0.914 RESID 134 (D): HA 4.669 4.669 4.615 0.054 RESID 134 (D): CA 55.151 55.151 55.832 -0.681 RESID 134 (D): CB 41.381 41.381 41.977 -0.596 RESID 134 (D): H 7.985 7.985 7.649 0.336 RESID 135 (G): N 109.383 109.383 105.935 3.448 RESID 135 (G): CA 46.563 46.563 45.572 0.991 RESID 135 (G): H 8.019 8.019 8.126 -0.107 RESID 136 (V): N 117.112 117.112 120.252 -3.140 RESID 136 (V): HA 4.903 4.903 3.967 0.936 RESID 136 (V): CA 59.950 59.950 62.387 -2.437 RESID 136 (V): CB 35.885 35.885 32.942 2.943 RESID 136 (V): H 8.229 8.229 8.238 -0.009 RESID 137 (I): N 121.971 121.971 118.945 3.026 RESID 137 (I): HA 4.174 4.174 4.217 -0.043 RESID 137 (I): CA 58.560 58.560 59.966 -1.406 RESID 137 (I): CB 40.789 40.789 40.859 -0.070 RESID 137 (I): H 8.975 8.975 8.086 0.889 RESID 138 (K): N 126.613 126.613 127.319 -0.706 RESID 138 (K): HA 4.924 4.924 5.054 -0.130 RESID 138 (K): CA 55.715 55.715 55.097 0.618 RESID 138 (K): CB 33.217 33.217 34.513 -1.296 RESID 138 (K): H 7.726 7.726 8.613 -0.887 RESID 139 (L): N 129.177 129.177 126.226 2.951 RESID 139 (L): HA 5.203 5.203 4.826 0.377 RESID 139 (L): CA 53.290 53.290 53.130 0.160 RESID 139 (L): CB 44.760 44.760 44.526 0.234 RESID 139 (L): H 9.404 9.404 8.785 0.619 RESID 140 (R): N 128.243 128.243 127.779 0.464 RESID 140 (R): HA 5.262 5.262 4.604 0.658 RESID 140 (R): CA 53.685 53.685 55.718 -2.033 RESID 140 (R): CB 27.990 27.990 31.046 -3.056 RESID 140 (R): H 9.540 9.540 8.666 0.874 RESID 142 (V): N 129.670 129.670 122.802 6.868 RESID 142 (V): HA 3.547 3.547 3.704 -0.157 RESID 142 (V): CA 65.950 65.950 65.763 0.187 RESID 142 (V): CB 32.688 32.688 31.460 1.228 RESID 142 (V): H 8.336 8.336 7.850 0.486 RESID 143 (T): N 111.061 111.061 114.703 -3.642 RESID 143 (T): HA 4.157 4.157 4.137 0.020 RESID 143 (T): CA 69.400 69.400 65.642 3.758 RESID 143 (T): CB 70.020 70.020 68.655 1.365 RESID 143 (T): H 8.248 8.248 7.896 0.352 RESID 144 (S): N 115.158 115.158 114.885 0.273 RESID 144 (S): HA 4.514 4.514 4.418 0.096 RESID 144 (S): CA 58.370 58.370 60.087 -1.717 RESID 144 (S): CB 64.500 64.500 63.499 1.001 RESID 144 (S): H 7.812 7.812 8.442 -0.630 RESID 145 (R): N 116.527 116.527 118.838 -2.311 RESID 145 (R): HA 3.826 3.826 4.527 -0.701 RESID 145 (R): CA 58.300 58.300 55.108 3.192 RESID 145 (R): CB 28.200 28.200 31.683 -3.483 RESID 145 (R): H 7.836 7.836 7.692 0.144 RESID 146 (E): N 119.889 119.889 117.699 2.190 RESID 146 (E): HA 4.269 4.269 4.418 -0.149 RESID 146 (E): CA 56.930 56.930 56.907 0.023 RESID 146 (E): CB 31.638 31.638 31.894 -0.256 RESID 146 (E): H 7.675 7.675 8.518 -0.843 RESID 147 (E): N 124.286 124.286 120.248 4.038 RESID 147 (E): HA 5.319 5.319 4.567 0.752 RESID 147 (E): CA 54.935 54.935 55.254 -0.319 RESID 147 (E): CB 33.740 33.740 32.686 1.054 RESID 147 (E): H 8.602 8.602 8.169 0.433 RESID 148 (V): N 120.587 120.587 118.557 2.030 RESID 148 (V): HA 4.534 4.534 4.655 -0.121 RESID 148 (V): CA 59.660 59.660 58.830 0.830 RESID 148 (V): CB 35.690 35.690 35.577 0.113 RESID 148 (V): H 8.536 8.536 8.229 0.307 RESID 149 (D): N 125.031 125.031 123.672 1.359 RESID 149 (D): HA 5.154 5.154 4.860 0.294 RESID 149 (D): CA 53.913 53.913 54.209 -0.296 RESID 149 (D): CB 40.781 40.781 41.668 -0.887 RESID 149 (D): H 8.411 8.411 8.462 -0.051 RESID 150 (V): N 123.264 123.264 124.068 -0.804 RESID 150 (V): HA 4.400 4.400 4.548 -0.148 RESID 150 (V): CA 59.640 59.640 59.201 0.439 RESID 150 (V): CB 35.025 35.025 36.330 -1.305 RESID 150 (V): H 9.061 9.061 8.706 0.355 RESID 151 (R): N 125.112 125.112 119.172 5.940 RESID 151 (R): HA 4.408 4.408 4.722 -0.314 RESID 151 (R): CA 57.110 57.110 54.605 2.505 RESID 151 (R): CB 29.890 29.890 32.264 -2.374 RESID 151 (R): H 9.048 9.048 8.379 0.669 RESID 152 (R): N 124.828 124.828 123.735 1.093 RESID 152 (R): HA 3.666 3.666 3.933 -0.267 RESID 152 (R): CA 60.030 60.030 59.572 0.458 RESID 152 (R): CB 30.010 30.010 29.270 0.740 RESID 152 (R): H 8.582 8.582 9.067 -0.485 RESID 153 (E): N 116.730 116.730 119.636 -2.906 RESID 153 (E): HA 4.200 4.200 4.183 0.017 RESID 153 (E): CA 58.970 58.970 59.649 -0.679 RESID 153 (E): CB 28.580 28.580 28.932 -0.352 RESID 153 (E): H 9.924 9.924 8.504 1.420 RESID 154 (D): N 119.318 119.318 118.166 1.152 RESID 154 (D): HA 5.018 5.018 4.472 0.546 RESID 154 (D): CA 54.392 54.392 56.487 -2.095 RESID 154 (D): CB 42.290 42.290 40.388 1.902 RESID 154 (D): H 7.758 7.758 8.497 -0.739 RESID 155 (L): N 121.863 121.863 121.993 -0.130 RESID 155 (L): HA 3.815 3.815 4.225 -0.410 RESID 155 (L): CA 59.170 59.170 58.402 0.768 RESID 155 (L): CB 42.628 42.628 42.382 0.246 RESID 155 (L): H 7.315 7.315 8.049 -0.734 RESID 156 (V): N 118.555 118.555 115.494 3.061 RESID 156 (V): HA 3.255 3.255 3.778 -0.523 RESID 156 (V): CA 67.660 67.660 66.488 1.172 RESID 156 (V): CB 31.230 31.230 31.809 -0.579 RESID 156 (V): H 8.490 8.490 7.644 0.846 RESID 157 (E): N 118.568 118.568 120.261 -1.693 RESID 157 (E): HA 3.910 3.910 4.114 -0.204 RESID 157 (E): CA 59.420 59.420 59.500 -0.080 RESID 157 (E): H 8.138 8.138 8.193 -0.055 RESID 158 (E): N 118.484 118.484 119.785 -1.301 RESID 158 (E): HA 4.140 4.140 4.054 0.086 RESID 158 (E): CA 57.290 57.290 59.750 -2.460 RESID 158 (E): CB 29.474 29.474 29.835 -0.361 RESID 158 (E): H 8.138 8.138 7.668 0.470 RESID 159 (I): N 119.508 119.508 116.425 3.083 RESID 159 (I): HA 3.428 3.428 3.734 -0.306 RESID 159 (I): CA 65.890 65.890 65.222 0.668 RESID 159 (I): CB 30.000 30.000 37.552 -7.552 RESID 159 (I): H 8.482 8.482 7.801 0.681 RESID 160 (K): N 121.513 121.513 120.860 0.653 RESID 160 (K): HA 3.778 3.778 4.007 -0.229 RESID 160 (K): CA 60.850 60.850 59.542 1.308 RESID 160 (K): CB 32.250 32.250 32.327 -0.077 RESID 160 (K): H 8.424 8.424 7.903 0.521 RESID 161 (R): N 118.966 118.966 118.569 0.397 RESID 161 (R): HA 4.069 4.069 4.022 0.047 RESID 161 (R): CA 59.330 59.330 58.902 0.428 RESID 161 (R): CB 30.892 30.892 30.181 0.711 RESID 161 (R): H 8.248 8.248 8.220 0.028 RESID 162 (R): N 117.033 117.033 117.194 -0.161 RESID 162 (R): HA 4.242 4.242 4.159 0.083 RESID 162 (R): CA 58.058 58.058 58.658 -0.601 RESID 162 (R): CB 31.790 31.790 30.597 1.193 RESID 162 (R): H 7.811 7.811 7.917 -0.106 RESID 163 (T): N 108.588 108.588 113.687 -5.099 RESID 163 (T): HA 4.549 4.549 4.199 0.350 RESID 163 (T): CA 61.820 61.820 64.047 -2.227 RESID 163 (T): CB 70.020 70.020 69.183 0.837 RESID 163 (T): H 7.831 7.831 7.695 0.136 RESID 164 (G): N 110.640 110.640 110.191 0.449 RESID 164 (G): CA 45.713 45.713 44.771 0.942 RESID 164 (G): H 7.847 7.847 7.900 -0.053 RESID 165 (Q): N 120.993 120.993 119.603 1.390 RESID 165 (Q): HA 3.942 3.942 4.668 -0.726 RESID 165 (Q): CA 56.077 56.077 53.585 2.492 RESID 165 (Q): CB 29.569 29.569 29.529 0.040 RESID 165 (Q): H 8.141 8.141 8.274 -0.133 RESID 167 (L): N 122.540 122.540 122.030 0.510 RESID 167 (L): H 8.370 8.370 8.477 -0.107 RESID 168 (S): N 116.635 116.635 115.918 0.717 RESID 168 (S): H 8.269 8.269 8.454 -0.185 RESID 169 (I): N 122.767 122.767 120.697 2.070 RESID 169 (I): H 8.165 8.165 8.046 0.119 N HA C CA CB H RESID 3 (R): 1.304 -0.143 ----- 0.511 0.082 -0.256 RESID 4 (A): 1.650 0.072 ----- 0.191 -0.145 -0.378 RESID 5 (A): -0.569 0.147 ----- -0.087 0.004 0.334 RESID 6 (L): 2.823 0.169 ----- -0.190 0.579 -0.124 RESID 7 (E): -0.771 -0.028 ----- 0.019 0.048 0.568 RESID 8 (E): 0.406 0.069 ----- 0.623 0.326 0.009 RESID 9 (L): 0.639 0.118 ----- -0.399 -0.045 0.135 RESID 10 (V): 1.382 -0.032 ----- 0.977 1.340 0.493 RESID 11 (K): 3.733 0.093 ----- -0.100 0.078 0.281 RESID 12 (L): 5.429 -0.013 ----- 0.019 0.999 0.670 RESID 13 (Q): 0.994 0.225 ----- -2.211 -1.756 1.302 RESID 14 (G): 2.369 ----- ----- 0.744 ----- 0.460 RESID 15 (E): 1.289 0.152 ----- -0.967 0.124 0.002 RESID 16 (R): 3.267 0.034 ----- -0.172 -0.993 0.356 RESID 17 (V): -0.007 -0.243 ----- 1.297 0.309 0.215 RESID 18 (R): -0.707 -0.091 ----- 0.369 0.489 -0.390 RESID 19 (G): 1.300 ----- ----- 0.803 ----- 0.421 RESID 20 (L): -0.699 -0.105 ----- 0.015 0.413 -0.025 RESID 21 (K): -0.717 0.107 ----- 0.452 0.249 -0.266 RESID 22 (Q): 3.449 -0.082 ----- 0.236 -0.366 0.476 RESID 23 (Q): -1.922 -0.013 ----- -1.829 -0.440 -0.294 RESID 24 (K): 1.991 -0.606 ----- 1.478 -4.894 -0.044 RESID 25 (A): -4.303 0.117 ----- -1.759 3.266 -0.025 RESID 26 (S): 0.019 -0.101 ----- 0.358 1.353 -0.170 RESID 27 (A): 1.683 -0.045 ----- 0.302 0.019 0.234 RESID 28 (E): -1.351 -0.009 ----- 0.503 -0.070 0.219 RESID 29 (L): 2.795 0.202 ----- -0.243 -0.185 -0.287 RESID 30 (I): -1.972 -0.186 ----- 0.522 0.206 -0.812 RESID 31 (E): -0.828 0.012 ----- -0.061 0.129 -0.011 RESID 32 (E): 0.371 0.135 ----- -0.371 0.182 -0.099 RESID 33 (E): 1.553 0.122 ----- -0.935 -1.556 -0.005 RESID 34 (V): 4.351 -0.041 ----- 0.477 0.636 1.300 RESID 35 (A): 1.814 0.147 ----- 0.274 -0.896 -0.354 RESID 36 (K): -0.630 -0.068 ----- 0.378 0.397 -0.134 RESID 37 (L): 1.132 -0.216 ----- 0.349 0.577 -0.016 RESID 38 (L): -1.982 0.137 ----- 0.058 -0.278 -0.052 RESID 39 (K): 2.337 0.027 ----- 0.410 1.009 0.091 RESID 40 (L): -0.255 0.177 ----- -0.214 1.528 0.055 RESID 41 (K): -1.014 -0.040 ----- 0.413 0.242 0.467 RESID 42 (A): 1.539 0.119 ----- -0.179 -0.692 0.320 RESID 43 (Q): -1.179 -0.003 ----- -0.937 0.290 0.054 RESID 44 (L): 0.548 0.140 ----- 0.790 2.780 -0.112 RESID 45 (G): -2.882 ----- ----- -0.831 ----- -0.608 RESID 46 (P): ----- -0.148 ----- 0.505 0.142 ----- RESID 47 (D): 0.632 -0.240 ----- 1.091 -3.075 0.004 RESID 48 (E): 0.354 -0.304 ----- -0.270 -0.523 -0.167 RESID 49 (S): 1.876 -0.060 ----- -0.262 -0.128 0.077 RESID 50 (K): 0.485 0.295 ----- -0.175 -2.768 0.498 RESID 51 (Q): 0.516 -0.075 ----- 0.091 2.452 -0.413 RESID 52 (K): -0.175 -0.060 ----- -0.118 0.133 -0.141 RESID 53 (F): -0.458 -0.059 ----- 0.297 -0.004 -0.241 RESID 54 (V): 1.230 -0.353 ----- 0.178 0.213 0.337 RESID 55 (L): 0.457 -0.154 ----- -0.122 -0.967 -0.057 RESID 56 (K): 1.509 0.112 ----- -0.938 0.734 0.279 RESID 57 (T): -3.304 -0.367 ----- -0.590 1.441 -0.204 RESID 59 (K): -0.747 0.058 ----- -0.835 0.469 -0.014 RESID 60 (A): -1.443 -0.197 ----- 0.423 -0.342 -0.160 RESID 61 (L): 0.115 -0.086 ----- 0.158 0.903 0.137 RESID 62 (E): -2.983 -0.096 ----- 0.163 -0.881 -0.467 RESID 64 (K): -2.677 -0.315 ----- -0.127 -4.769 -0.198 RESID 65 (I): 2.079 -0.144 ----- -0.424 -0.902 0.137 RESID 66 (R): 0.467 -0.077 ----- -1.249 0.665 -0.444 RESID 67 (T): 0.847 0.256 ----- -1.811 0.940 -0.095 RESID 68 (T): 3.677 0.172 ----- -1.560 0.298 0.349 RESID 69 (E): 2.364 -0.006 ----- 0.225 1.704 0.227 RESID 70 (T): 3.459 -0.619 ----- 1.854 -0.431 0.468 RESID 71 (Q): -1.336 -0.115 ----- 1.278 1.910 0.133 RESID 72 (V): 2.161 0.044 ----- -0.199 0.464 0.027 RESID 73 (L): 7.949 -0.156 ----- -0.146 -1.202 0.665 RESID 74 (V): 8.506 -0.271 ----- 1.800 -1.768 1.021 RESID 75 (A): 2.804 0.211 ----- 0.303 2.331 0.425 RESID 76 (S): -8.239 0.014 ----- 0.436 1.192 0.054 RESID 77 (A): -3.111 -0.188 ----- 2.214 -1.110 1.196 RESID 78 (Q): -0.155 0.528 ----- -1.757 2.014 -0.756 RESID 81 (L): ----- -0.052 ----- -6.904 -3.146 ----- RESID 82 (L): ----- 0.885 ----- ----- ----- ----- RESID 83 (E): ----- -0.101 ----- ----- ----- ----- RESID 85 (R): 0.175 -0.246 ----- 1.670 2.046 0.427 RESID 86 (L): -0.213 -0.140 ----- -0.568 0.114 0.377 RESID 87 (K): 0.508 -0.020 ----- -0.184 0.584 -0.061 RESID 88 (L): -0.977 0.140 ----- -0.420 -0.841 -0.293 RESID 89 (V): 0.208 -0.254 ----- 0.119 0.077 -0.410 RESID 90 (S): -1.704 0.018 ----- 0.105 0.158 -0.504 RESID 91 (E): ----- -0.020 ----- 0.025 0.638 ----- RESID 92 (L): -0.220 -0.033 ----- 0.072 -1.523 0.486 RESID 93 (Q): 1.808 0.158 ----- 0.153 -0.590 0.270 RESID 94 (D): 2.609 -0.016 ----- 0.490 -0.434 -0.017 RESID 95 (A): -0.095 0.115 ----- -1.695 0.188 -0.537 RESID 96 (G): 0.358 ----- ----- 0.711 ----- 0.350 RESID 97 (I): 3.994 -0.055 ----- 0.160 -0.552 0.548 RESID 98 (K): 2.963 0.228 ----- 0.633 -0.746 -0.235 RESID 99 (A): 0.450 1.146 ----- -2.443 4.949 -0.597 RESID 100 (E): -4.229 -0.075 ----- -0.675 2.858 -0.013 RESID 101 (L): 1.529 -0.202 ----- 0.128 0.364 -0.017 RESID 102 (L): -5.234 0.000 ----- 4.360 -1.940 1.705 RESID 103 (Y): 3.373 0.239 ----- -1.764 3.666 -0.305 RESID 104 (K): -0.664 0.084 ----- -1.399 1.161 -0.136 RESID 110 (L): ----- -0.098 ----- ----- ----- ----- RESID 112 (Q): ----- -0.173 ----- ----- ----- ----- RESID 113 (L): 0.484 -0.288 ----- 1.467 -0.829 0.493 RESID 114 (Q): 0.319 -0.030 ----- -0.419 -0.718 0.238 RESID 115 (Y): -0.779 -0.051 ----- -0.422 -0.823 -1.060 RESID 116 (C): -2.205 -0.157 ----- 2.270 0.016 -0.291 RESID 117 (E): 0.733 -0.254 ----- 0.180 -0.185 0.238 RESID 118 (E): 1.354 -0.222 ----- 0.593 -0.192 0.116 RESID 119 (A): -1.466 0.019 ----- 0.374 0.027 0.365 RESID 120 (G): 1.468 ----- ----- 2.285 ----- 0.001 RESID 121 (I): 11.459 -0.256 ----- 0.848 2.950 -0.311 RESID 123 (L): 3.061 0.735 ----- 0.510 0.958 -0.912 RESID 124 (V): 1.282 0.093 ----- -0.726 -1.359 0.266 RESID 125 (A): 5.585 0.249 ----- -2.277 -1.489 -0.022 RESID 126 (I): 0.792 -0.680 ----- 0.916 -0.898 2.118 RESID 127 (I): ----- 0.267 ----- -1.284 1.839 ----- RESID 129 (E): 6.686 -0.408 ----- 3.490 1.280 1.067 RESID 130 (Q): 0.435 -0.194 ----- -0.966 -0.250 0.384 RESID 131 (E): 1.066 -0.201 ----- 1.695 -0.817 0.249 RESID 132 (L): 1.414 0.238 ----- -1.890 0.612 -0.216 RESID 133 (K): 2.732 -0.029 ----- 0.872 -0.018 0.166 RESID 134 (D): 0.914 0.054 ----- -0.681 -0.596 0.336 RESID 135 (G): 3.448 ----- ----- 0.991 ----- -0.107 RESID 136 (V): -3.140 0.936 ----- -2.437 2.943 -0.009 RESID 137 (I): 3.026 -0.043 ----- -1.406 -0.070 0.889 RESID 138 (K): -0.706 -0.130 ----- 0.618 -1.296 -0.887 RESID 139 (L): 2.951 0.377 ----- 0.160 0.234 0.619 RESID 140 (R): 0.464 0.658 ----- -2.033 -3.056 0.874 RESID 142 (V): 6.868 -0.157 ----- 0.187 1.228 0.486 RESID 143 (T): -3.642 0.020 ----- 3.758 1.365 0.352 RESID 144 (S): 0.273 0.096 ----- -1.717 1.001 -0.630 RESID 145 (R): -2.311 -0.701 ----- 3.192 -3.483 0.144 RESID 146 (E): 2.190 -0.149 ----- 0.023 -0.256 -0.843 RESID 147 (E): 4.038 0.752 ----- -0.319 1.054 0.433 RESID 148 (V): 2.030 -0.121 ----- 0.830 0.113 0.307 RESID 149 (D): 1.359 0.294 ----- -0.296 -0.887 -0.051 RESID 150 (V): -0.804 -0.148 ----- 0.439 -1.305 0.355 RESID 151 (R): 5.940 -0.314 ----- 2.505 -2.374 0.669 RESID 152 (R): 1.093 -0.267 ----- 0.458 0.740 -0.485 RESID 153 (E): -2.906 0.017 ----- -0.679 -0.352 1.420 RESID 154 (D): 1.152 0.546 ----- -2.095 1.902 -0.739 RESID 155 (L): -0.130 -0.410 ----- 0.768 0.246 -0.734 RESID 156 (V): 3.061 -0.523 ----- 1.172 -0.579 0.846 RESID 157 (E): -1.693 -0.204 ----- -0.080 ----- -0.055 RESID 158 (E): -1.301 0.086 ----- -2.460 -0.361 0.470 RESID 159 (I): 3.083 -0.306 ----- 0.668 -7.552 0.681 RESID 160 (K): 0.653 -0.229 ----- 1.308 -0.077 0.521 RESID 161 (R): 0.397 0.047 ----- 0.428 0.711 0.028 RESID 162 (R): -0.161 0.083 ----- -0.601 1.193 -0.106 RESID 163 (T): -5.099 0.350 ----- -2.227 0.837 0.136 RESID 164 (G): 0.449 ----- ----- 0.942 ----- -0.053 RESID 165 (Q): 1.390 -0.726 ----- 2.492 0.040 -0.133 RESID 167 (L): 0.510 ----- ----- ----- ----- -0.107 RESID 168 (S): 0.717 ----- ----- ----- ----- -0.185 RESID 169 (I): 2.070 ----- ----- ----- ----- 0.119 DATA CS_STAT_INFO N RMS: 2.713 ppm Count: 145 Average Difference: -0.761 +/- 2.613 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 157 Average Difference: 0.009 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.330 ppm Count: 146 Average Difference: -0.043 +/- 1.334 ppm DATA CS_STAT_INFO CB RMS: 1.575 ppm Count: 138 Average Difference: -0.017 +/- 1.581 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 145 Average Difference: -0.103 +/- 0.498 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.329 120.329 123.556 -3.227 RESID 2 (E): HA 4.142 4.142 4.443 -0.301 RESID 2 (E): CA 59.070 59.070 56.186 2.884 RESID 2 (E): CB 29.500 29.500 30.530 -1.030 RESID 2 (E): H 8.498 8.498 8.581 -0.083 RESID 3 (R): N 121.547 121.547 120.772 0.775 RESID 3 (R): HA 4.024 4.024 4.076 -0.052 RESID 3 (R): CA 59.240 59.240 58.929 0.311 RESID 3 (R): CB 29.950 29.950 30.194 -0.244 RESID 3 (R): H 8.238 8.238 8.394 -0.156 RESID 4 (A): N 121.449 121.449 121.481 -0.032 RESID 4 (A): HA 4.203 4.203 4.153 0.050 RESID 4 (A): CA 55.039 55.039 54.907 0.132 RESID 4 (A): CB 17.910 17.910 17.967 -0.057 RESID 4 (A): H 8.068 8.068 8.515 -0.447 RESID 5 (A): N 121.000 121.000 121.510 -0.510 RESID 5 (A): HA 4.218 4.218 4.357 -0.139 RESID 5 (A): CA 54.743 54.743 54.618 0.125 RESID 5 (A): CB 18.410 18.410 18.463 -0.053 RESID 5 (A): H 7.831 7.831 8.271 -0.440 RESID 6 (L): N 121.402 121.402 118.101 3.301 RESID 6 (L): HA 4.161 4.161 4.057 0.104 RESID 6 (L): CA 57.950 57.950 58.041 -0.091 RESID 6 (L): CB 42.041 42.041 41.453 0.589 RESID 6 (L): H 7.919 7.919 7.746 0.173 RESID 7 (E): N 119.203 119.203 120.456 -1.253 RESID 7 (E): HA 3.858 3.858 3.826 0.032 RESID 7 (E): CA 60.230 60.230 60.363 -0.133 RESID 7 (E): CB 29.540 29.540 29.782 -0.242 RESID 7 (E): H 8.706 8.706 8.643 0.063 RESID 8 (E): N 120.194 120.194 118.480 1.714 RESID 8 (E): HA 4.195 4.195 4.087 0.108 RESID 8 (E): CA 59.170 59.170 58.816 0.354 RESID 8 (E): CB 29.460 29.460 29.099 0.361 RESID 8 (E): H 7.761 7.761 7.928 -0.167 RESID 9 (L): N 120.526 120.526 120.653 -0.127 RESID 9 (L): HA 4.164 4.164 4.050 0.114 RESID 9 (L): CA 58.120 58.120 57.697 0.423 RESID 9 (L): CB 41.788 41.788 42.115 -0.327 RESID 9 (L): H 7.913 7.913 7.628 0.285 RESID 10 (V): N 120.804 120.804 119.996 0.808 RESID 10 (V): HA 3.457 3.457 3.544 -0.087 RESID 10 (V): CA 67.030 67.030 66.067 0.964 RESID 10 (V): CB 32.047 32.047 30.956 1.091 RESID 10 (V): H 8.570 8.570 8.269 0.301 RESID 11 (K): N 123.175 123.175 120.325 2.850 RESID 11 (K): HA 4.044 4.044 3.968 0.076 RESID 11 (K): CA 59.870 59.870 59.853 0.016 RESID 11 (K): CB 32.392 32.392 32.081 0.311 RESID 11 (K): H 7.909 7.909 7.628 0.281 RESID 12 (L): N 120.772 120.772 117.940 2.832 RESID 12 (L): HA 4.106 4.106 4.002 0.104 RESID 12 (L): CA 57.920 57.920 57.514 0.406 RESID 12 (L): CB 41.837 41.837 41.603 0.234 RESID 12 (L): H 8.436 8.436 7.897 0.539 RESID 13 (Q): N 121.677 121.677 119.598 2.079 RESID 13 (Q): HA 4.334 4.334 4.097 0.237 RESID 13 (Q): CA 57.400 57.400 59.289 -1.889 RESID 13 (Q): CB 26.520 26.520 28.261 -1.741 RESID 13 (Q): H 8.710 8.710 7.486 1.224 RESID 14 (G): N 109.543 109.543 107.826 1.717 RESID 14 (G): CA 47.563 47.563 47.195 0.368 RESID 14 (G): H 8.714 8.714 8.806 -0.092 RESID 15 (E): N 123.144 123.144 121.598 1.546 RESID 15 (E): HA 4.148 4.148 4.174 -0.026 RESID 15 (E): CA 58.970 58.970 58.998 -0.028 RESID 15 (E): CB 29.460 29.460 29.616 -0.157 RESID 15 (E): H 7.913 7.913 7.882 0.031 RESID 16 (R): N 123.135 123.135 120.571 2.564 RESID 16 (R): HA 4.138 4.138 4.104 0.034 RESID 16 (R): CA 58.970 58.970 59.390 -0.420 RESID 16 (R): CB 29.400 29.400 30.102 -0.702 RESID 16 (R): H 8.104 8.104 7.743 0.361 RESID 17 (V): N 119.501 119.501 119.534 -0.033 RESID 17 (V): HA 3.413 3.413 3.683 -0.270 RESID 17 (V): CA 67.450 67.450 66.182 1.268 RESID 17 (V): CB 32.058 32.058 31.004 1.054 RESID 17 (V): H 8.192 8.192 8.545 -0.353 RESID 18 (R): N 119.372 119.372 119.419 -0.047 RESID 18 (R): HA 3.934 3.934 4.007 -0.073 RESID 18 (R): CA 60.060 60.060 59.847 0.213 RESID 18 (R): CB 30.272 30.272 29.945 0.327 RESID 18 (R): H 7.980 7.980 7.971 0.009 RESID 19 (G): N 107.241 107.241 107.636 -0.395 RESID 19 (G): CA 47.362 47.362 46.959 0.403 RESID 19 (G): H 8.362 8.362 8.072 0.290 RESID 20 (L): N 122.627 122.627 120.418 2.209 RESID 20 (L): HA 4.049 4.049 4.423 -0.374 RESID 20 (L): CA 57.890 57.890 57.389 0.501 RESID 20 (L): CB 42.420 42.420 41.954 0.466 RESID 20 (L): H 8.049 8.049 8.381 -0.332 RESID 21 (K): N 118.255 118.255 120.458 -2.203 RESID 21 (K): HA 4.058 4.058 3.867 0.191 RESID 21 (K): CA 60.010 60.010 59.732 0.278 RESID 21 (K): CB 32.594 32.594 32.108 0.487 RESID 21 (K): H 8.123 8.123 8.550 -0.427 RESID 22 (Q): N 121.183 121.183 117.635 3.548 RESID 22 (Q): HA 4.087 4.087 4.191 -0.104 RESID 22 (Q): CA 58.760 58.760 58.401 0.359 RESID 22 (Q): CB 28.600 28.600 29.087 -0.486 RESID 22 (Q): H 8.234 8.234 7.655 0.579 RESID 23 (Q): N 116.219 116.219 117.883 -1.664 RESID 23 (Q): HA 4.263 4.263 4.259 0.004 RESID 23 (Q): CA 55.678 55.678 57.369 -1.691 RESID 23 (Q): CB 29.270 29.270 29.693 -0.423 RESID 23 (Q): H 7.820 7.820 7.806 0.014 RESID 24 (K): N 117.349 117.349 116.047 1.302 RESID 24 (K): HA 3.912 3.912 4.500 -0.588 RESID 24 (K): CA 57.030 57.030 55.664 1.366 RESID 24 (K): CB 28.850 28.850 33.364 -4.514 RESID 24 (K): H 7.884 7.884 8.081 -0.197 RESID 25 (A): N 119.909 119.909 122.663 -2.754 RESID 25 (A): HA 4.279 4.279 4.169 0.110 RESID 25 (A): CA 52.020 52.020 53.555 -1.535 RESID 25 (A): CB 21.320 21.320 18.514 2.806 RESID 25 (A): H 7.620 7.620 7.995 -0.375 RESID 26 (S): N 113.188 113.188 115.657 -2.469 RESID 26 (S): HA 4.244 4.244 4.294 -0.050 RESID 26 (S): CA 58.390 58.390 59.095 -0.705 RESID 26 (S): CB 63.830 63.830 62.842 0.988 RESID 26 (S): H 8.228 8.228 8.336 -0.108 RESID 27 (A): N 127.550 127.550 125.676 1.874 RESID 27 (A): HA 3.984 3.984 3.985 -0.001 RESID 27 (A): CA 55.582 55.582 54.535 1.047 RESID 27 (A): CB 18.770 18.770 16.868 1.902 RESID 27 (A): H 8.769 8.769 8.473 0.296 RESID 28 (E): N 117.317 117.317 120.181 -2.864 RESID 28 (E): HA 4.074 4.074 4.171 -0.097 RESID 28 (E): CA 59.700 59.700 59.020 0.680 RESID 28 (E): CB 29.080 29.080 29.881 -0.801 RESID 28 (E): H 8.830 8.830 8.220 0.610 RESID 29 (L): N 122.971 122.971 120.318 2.653 RESID 29 (L): HA 4.311 4.311 4.146 0.165 RESID 29 (L): CA 57.570 57.570 57.665 -0.095 RESID 29 (L): CB 41.605 41.605 41.957 -0.352 RESID 29 (L): H 7.401 7.401 7.785 -0.384 RESID 30 (I): N 118.784 118.784 120.511 -1.727 RESID 30 (I): HA 3.397 3.397 3.630 -0.233 RESID 30 (I): CA 66.310 66.310 66.094 0.216 RESID 30 (I): CB 37.823 37.823 37.980 -0.157 RESID 30 (I): H 8.019 8.019 8.983 -0.964 RESID 31 (E): N 118.215 118.215 118.586 -0.371 RESID 31 (E): HA 3.968 3.968 3.984 -0.016 RESID 31 (E): CA 59.840 59.840 59.773 0.067 RESID 31 (E): CB 29.440 29.440 29.088 0.352 RESID 31 (E): H 8.367 8.367 8.077 0.290 RESID 32 (E): N 120.284 120.284 119.706 0.578 RESID 32 (E): HA 4.154 4.154 4.030 0.124 RESID 32 (E): CA 59.380 59.380 59.830 -0.450 RESID 32 (E): CB 29.840 29.840 29.517 0.323 RESID 32 (E): H 7.667 7.667 7.897 -0.230 RESID 33 (E): N 120.010 120.010 118.814 1.196 RESID 33 (E): HA 4.218 4.218 4.126 0.092 RESID 33 (E): CA 58.380 58.380 59.057 -0.677 RESID 33 (E): CB 28.180 28.180 29.578 -1.399 RESID 33 (E): H 8.156 8.156 7.908 0.248 RESID 34 (V): N 125.322 125.322 120.297 5.025 RESID 34 (V): HA 3.642 3.642 3.702 -0.060 RESID 34 (V): CA 66.850 66.850 66.133 0.717 RESID 34 (V): CB 31.840 31.840 31.148 0.692 RESID 34 (V): H 9.243 9.243 7.747 1.496 RESID 35 (A): N 123.214 123.214 122.106 1.108 RESID 35 (A): HA 4.098 4.098 3.875 0.223 RESID 35 (A): CA 55.742 55.742 55.600 0.142 RESID 35 (A): CB 17.250 17.250 18.244 -0.994 RESID 35 (A): H 8.160 8.160 8.268 -0.108 RESID 36 (K): N 117.979 117.979 118.470 -0.491 RESID 36 (K): HA 3.995 3.995 3.985 0.010 RESID 36 (K): CA 59.800 59.800 59.391 0.409 RESID 36 (K): CB 32.862 32.862 32.236 0.626 RESID 36 (K): H 7.607 7.607 7.679 -0.072 RESID 37 (L): N 120.957 120.957 121.690 -0.733 RESID 37 (L): HA 4.003 4.003 3.965 0.038 RESID 37 (L): CA 58.510 58.510 58.402 0.108 RESID 37 (L): CB 42.030 42.030 41.907 0.123 RESID 37 (L): H 7.762 7.762 7.673 0.089 RESID 38 (L): N 118.910 118.910 118.911 -0.001 RESID 38 (L): HA 3.976 3.976 3.884 0.092 RESID 38 (L): CA 58.270 58.270 58.136 0.134 RESID 38 (L): CB 40.958 40.958 41.136 -0.178 RESID 38 (L): H 8.636 8.636 7.774 0.862 RESID 39 (K): N 120.804 120.804 119.153 1.651 RESID 39 (K): HA 4.080 4.080 4.026 0.054 RESID 39 (K): CA 59.451 59.451 59.184 0.267 RESID 39 (K): CB 32.658 32.658 32.247 0.411 RESID 39 (K): H 7.864 7.864 7.655 0.209 RESID 40 (L): N 120.940 120.940 121.412 -0.472 RESID 40 (L): HA 4.110 4.110 4.065 0.045 RESID 40 (L): CA 57.940 57.940 58.014 -0.074 RESID 40 (L): CB 43.086 43.086 41.728 1.358 RESID 40 (L): H 7.831 7.831 8.618 -0.787 RESID 41 (K): N 117.563 117.563 118.701 -1.138 RESID 41 (K): HA 3.850 3.850 3.863 -0.013 RESID 41 (K): CA 60.080 60.080 59.958 0.122 RESID 41 (K): CB 32.503 32.503 32.119 0.384 RESID 41 (K): H 8.493 8.493 8.051 0.442 RESID 42 (A): N 121.396 121.396 121.057 0.339 RESID 42 (A): HA 4.189 4.189 4.026 0.163 RESID 42 (A): CA 54.280 54.280 54.672 -0.392 RESID 42 (A): CB 17.900 17.900 18.325 -0.424 RESID 42 (A): H 7.918 7.918 7.693 0.225 RESID 43 (Q): N 116.883 116.883 117.765 -0.882 RESID 43 (Q): HA 4.136 4.136 4.015 0.121 RESID 43 (Q): CA 57.410 57.410 58.307 -0.897 RESID 43 (Q): CB 29.580 29.580 28.760 0.820 RESID 43 (Q): H 7.591 7.591 7.588 0.003 RESID 44 (L): N 119.828 119.828 118.809 1.019 RESID 44 (L): HA 4.208 4.208 4.106 0.102 RESID 44 (L): CA 56.077 56.077 57.133 -1.056 RESID 44 (L): CB 42.427 42.427 42.530 -0.103 RESID 44 (L): H 7.574 7.574 7.747 -0.173 RESID 45 (G): N 106.906 106.906 103.212 3.694 RESID 45 (G): CA 44.524 44.524 43.317 1.207 RESID 45 (G): H 7.687 7.687 7.592 0.095 RESID 46 (P): HA 4.447 4.447 4.508 -0.061 RESID 46 (P): CA 63.110 63.110 63.208 -0.098 RESID 46 (P): CB 32.430 32.430 32.452 -0.021 RESID 47 (D): N 121.060 121.060 119.744 1.316 RESID 47 (D): HA 4.578 4.578 4.665 -0.087 RESID 47 (D): CA 54.482 54.482 53.858 0.624 RESID 47 (D): CB 41.003 41.003 41.292 -0.289 RESID 47 (D): H 8.446 8.446 8.254 0.192 RESID 48 (E): N 123.347 123.347 123.620 -0.273 RESID 48 (E): HA 4.244 4.244 4.207 0.037 RESID 48 (E): CA 56.930 56.930 57.835 -0.905 RESID 48 (E): CB 30.547 30.547 30.067 0.480 RESID 48 (E): H 8.577 8.577 8.740 -0.163 RESID 49 (S): N 116.751 116.751 114.711 2.040 RESID 49 (S): HA 4.349 4.349 4.338 0.011 RESID 49 (S): CA 59.380 59.380 59.530 -0.150 RESID 49 (S): CB 63.460 63.460 63.374 0.086 RESID 49 (S): H 8.399 8.399 8.221 0.178 RESID 50 (K): N 121.935 121.935 121.695 0.240 RESID 50 (K): HA 4.441 4.441 4.057 0.384 RESID 50 (K): CA 56.520 56.520 56.907 -0.387 RESID 50 (K): CB 30.455 30.455 31.416 -0.961 RESID 50 (K): H 8.058 8.058 7.780 0.278 RESID 51 (Q): N 122.155 122.155 122.681 -0.526 RESID 51 (Q): HA 4.203 4.203 4.202 0.001 RESID 51 (Q): CA 57.209 57.209 56.580 0.629 RESID 51 (Q): CB 30.788 30.788 29.140 1.648 RESID 51 (Q): H 8.273 8.273 8.181 0.092 RESID 52 (K): N 122.761 122.761 120.233 2.528 RESID 52 (K): HA 4.315 4.315 4.262 0.053 RESID 52 (K): CA 56.480 56.480 55.733 0.747 RESID 52 (K): CB 32.922 32.922 32.716 0.206 RESID 52 (K): H 8.251 8.251 8.417 -0.166 RESID 53 (F): N 121.326 121.326 118.390 2.936 RESID 53 (F): HA 4.644 4.644 4.674 -0.030 RESID 53 (F): CA 57.640 57.640 57.975 -0.335 RESID 53 (F): CB 39.588 39.588 40.259 -0.671 RESID 53 (F): H 8.153 8.153 7.846 0.307 RESID 54 (V): N 122.941 122.941 118.324 4.617 RESID 54 (V): HA 4.043 4.043 3.799 0.244 RESID 54 (V): CA 61.980 61.980 62.223 -0.243 RESID 54 (V): CB 33.181 33.181 31.759 1.423 RESID 54 (V): H 7.960 7.960 7.774 0.186 RESID 55 (L): N 126.751 126.751 121.625 5.126 RESID 55 (L): HA 4.313 4.313 4.079 0.234 RESID 55 (L): CA 55.060 55.060 55.745 -0.685 RESID 55 (L): CB 42.315 42.315 41.917 0.398 RESID 55 (L): H 8.226 8.226 8.478 -0.252 RESID 56 (K): N 123.614 123.614 124.535 -0.921 RESID 56 (K): HA 4.372 4.372 4.718 -0.346 RESID 56 (K): CA 55.912 55.912 54.251 1.661 RESID 56 (K): CB 33.191 33.191 35.662 -2.471 RESID 56 (K): H 8.320 8.320 8.364 -0.044 RESID 57 (T): N 115.794 115.794 114.406 1.388 RESID 57 (T): HA 4.349 4.349 4.749 -0.400 RESID 57 (T): CA 58.960 58.960 59.705 -0.745 RESID 57 (T): CB 70.740 70.740 68.344 2.396 RESID 57 (T): H 7.892 7.892 8.127 -0.235 RESID 59 (K): N 121.755 121.755 122.561 -0.806 RESID 59 (K): HA 4.227 4.227 4.264 -0.037 RESID 59 (K): CA 56.520 56.520 57.020 -0.500 RESID 59 (K): CB 33.094 33.094 32.977 0.117 RESID 59 (K): H 8.300 8.300 8.683 -0.383 RESID 60 (A): N 125.263 125.263 120.770 4.493 RESID 60 (A): HA 4.278 4.278 4.364 -0.086 RESID 60 (A): CA 52.864 52.864 51.815 1.049 RESID 60 (A): CB 18.980 18.980 19.240 -0.260 RESID 60 (A): H 8.290 8.290 7.969 0.321 RESID 61 (L): N 121.255 121.255 122.637 -1.382 RESID 61 (L): HA 4.280 4.280 4.311 -0.031 RESID 61 (L): CA 55.585 55.585 55.902 -0.317 RESID 61 (L): CB 42.245 42.245 41.730 0.515 RESID 61 (L): H 8.144 8.144 7.736 0.408 RESID 62 (E): N 121.401 121.401 121.614 -0.213 RESID 62 (E): HA 4.276 4.276 4.155 0.121 RESID 62 (E): CA 56.930 56.930 57.138 -0.208 RESID 62 (E): CB 30.235 30.235 30.177 0.058 RESID 62 (E): H 8.266 8.266 8.508 -0.242 RESID 64 (K): N 120.575 120.575 120.153 0.422 RESID 64 (K): HA 4.244 4.244 4.174 0.070 RESID 64 (K): CA 56.085 56.085 56.354 -0.269 RESID 64 (K): CB 29.470 29.470 32.559 -3.089 RESID 64 (K): H 8.106 8.106 7.620 0.486 RESID 65 (I): N 122.492 122.492 119.223 3.269 RESID 65 (I): HA 4.140 4.140 3.799 0.341 RESID 65 (I): CA 61.180 61.180 61.310 -0.130 RESID 65 (I): CB 38.550 38.550 37.804 0.746 RESID 65 (I): H 8.135 8.135 8.344 -0.209 RESID 66 (R): N 125.714 125.714 127.170 -1.456 RESID 66 (R): HA 4.468 4.468 4.427 0.041 RESID 66 (R): CA 56.067 56.067 55.794 0.273 RESID 66 (R): CB 31.026 31.026 30.990 0.036 RESID 66 (R): H 8.402 8.402 8.188 0.214 RESID 67 (T): N 115.622 115.622 111.752 3.870 RESID 67 (T): HA 4.445 4.445 4.030 0.415 RESID 67 (T): CA 61.650 61.650 63.071 -1.421 RESID 67 (T): CB 69.620 69.620 68.803 0.817 RESID 67 (T): H 8.281 8.281 8.481 -0.200 RESID 68 (T): N 116.774 116.774 113.847 2.927 RESID 68 (T): HA 4.503 4.503 4.335 0.168 RESID 68 (T): CA 61.050 61.050 63.252 -2.202 RESID 68 (T): CB 69.210 69.210 68.683 0.527 RESID 68 (T): H 8.076 8.076 8.244 -0.168 RESID 69 (E): N 124.048 124.048 119.877 4.171 RESID 69 (E): HA 4.376 4.376 4.594 -0.218 RESID 69 (E): CA 56.400 56.400 56.367 0.033 RESID 69 (E): CB 30.618 30.618 31.732 -1.114 RESID 69 (E): H 8.515 8.515 8.568 -0.053 RESID 70 (T): N 118.988 118.988 114.081 4.907 RESID 70 (T): HA 3.741 3.741 4.639 -0.898 RESID 70 (T): CA 64.680 64.680 62.281 2.399 RESID 70 (T): CB 68.770 68.770 70.165 -1.395 RESID 70 (T): H 8.259 8.259 7.426 0.833 RESID 71 (Q): N 125.858 125.858 126.636 -0.778 RESID 71 (Q): HA 4.294 4.294 4.607 -0.313 RESID 71 (Q): CA 57.400 57.400 56.773 0.627 RESID 71 (Q): CB 32.071 32.071 31.235 0.836 RESID 71 (Q): H 8.795 8.795 9.100 -0.305 RESID 72 (V): N 113.505 113.505 110.035 3.470 RESID 72 (V): HA 4.898 4.898 5.023 -0.125 RESID 72 (V): CA 58.620 58.620 58.780 -0.160 RESID 72 (V): CB 35.404 35.404 35.301 0.103 RESID 72 (V): H 7.325 7.325 7.600 -0.275 RESID 73 (L): N 128.725 128.725 120.759 7.966 RESID 73 (L): HA 5.092 5.092 4.942 0.150 RESID 73 (L): CA 52.740 52.740 53.462 -0.722 RESID 73 (L): CB 45.081 45.081 44.480 0.601 RESID 73 (L): H 8.170 8.170 8.287 -0.117 RESID 74 (V): N 127.634 127.634 124.425 3.209 RESID 74 (V): HA 4.766 4.766 4.440 0.326 RESID 74 (V): CA 62.090 62.090 61.989 0.101 RESID 74 (V): CB 31.690 31.690 31.289 0.401 RESID 74 (V): H 8.913 8.913 8.773 0.140 RESID 75 (A): N 132.602 132.602 130.556 2.046 RESID 75 (A): HA 4.807 4.807 4.710 0.097 RESID 75 (A): CA 50.900 50.900 50.049 0.851 RESID 75 (A): CB 23.920 23.920 22.181 1.739 RESID 75 (A): H 9.421 9.421 8.866 0.555 RESID 76 (S): N 111.274 111.274 112.865 -1.591 RESID 76 (S): HA 4.951 4.951 5.406 -0.455 RESID 76 (S): CA 56.940 56.940 57.426 -0.486 RESID 76 (S): CB 65.960 65.960 66.333 -0.373 RESID 76 (S): H 8.106 8.106 8.151 -0.045 RESID 77 (A): N 125.393 125.393 124.598 0.795 RESID 77 (A): HA 4.461 4.461 4.834 -0.373 RESID 77 (A): CA 52.754 52.754 50.311 2.443 RESID 77 (A): CB 19.740 19.740 20.771 -1.031 RESID 77 (A): H 9.004 9.004 8.358 0.646 RESID 78 (Q): N 116.290 116.290 115.940 0.350 RESID 78 (Q): HA 4.443 4.443 3.886 0.557 RESID 78 (Q): CA 56.630 56.630 58.248 -1.618 RESID 78 (Q): CB 30.553 30.553 27.840 2.713 RESID 78 (Q): H 7.985 7.985 8.654 -0.669 RESID 81 (L): HA 4.563 4.563 4.081 0.482 RESID 81 (L): CA 47.000 47.000 54.754 -7.754 RESID 81 (L): CB 41.021 41.021 42.079 -1.058 RESID 82 (L): HA 4.798 4.798 4.283 0.515 RESID 83 (E): HA 3.906 3.906 4.070 -0.164 RESID 85 (R): N 119.948 119.948 119.126 0.822 RESID 85 (R): HA 3.871 3.871 4.083 -0.212 RESID 85 (R): CA 60.680 60.680 59.519 1.161 RESID 85 (R): CB 31.921 31.921 29.890 2.031 RESID 85 (R): H 8.229 8.229 7.902 0.327 RESID 86 (L): N 120.227 120.227 120.120 0.107 RESID 86 (L): HA 3.826 3.826 4.049 -0.223 RESID 86 (L): CA 58.190 58.190 58.093 0.097 RESID 86 (L): CB 41.588 41.588 41.853 -0.265 RESID 86 (L): H 8.459 8.459 7.934 0.525 RESID 87 (K): N 120.470 120.470 119.903 0.567 RESID 87 (K): HA 4.021 4.021 4.087 -0.066 RESID 87 (K): CA 59.380 59.380 59.205 0.175 RESID 87 (K): CB 32.898 32.898 32.148 0.750 RESID 87 (K): H 7.945 7.945 7.894 0.051 RESID 88 (L): N 119.799 119.799 120.789 -0.990 RESID 88 (L): HA 4.207 4.207 4.216 -0.009 RESID 88 (L): CA 57.680 57.680 57.860 -0.180 RESID 88 (L): CB 41.225 41.225 41.257 -0.032 RESID 88 (L): H 7.547 7.547 8.262 -0.715 RESID 89 (V): N 118.828 118.828 116.934 1.894 RESID 89 (V): HA 3.318 3.318 3.666 -0.348 RESID 89 (V): CA 67.750 67.750 66.301 1.449 RESID 89 (V): CB 31.378 31.378 30.435 0.943 RESID 89 (V): H 8.347 8.347 8.374 -0.027 RESID 90 (S): N 114.835 114.835 116.441 -1.606 RESID 90 (S): HA 4.207 4.207 4.086 0.121 RESID 90 (S): CA 62.000 62.000 62.292 -0.292 RESID 90 (S): CB 62.770 62.770 63.002 -0.232 RESID 90 (S): H 7.942 7.942 7.902 0.040 RESID 91 (E): HA 4.043 4.043 3.994 0.049 RESID 91 (E): CA 59.440 59.440 59.868 -0.428 RESID 91 (E): CB 30.234 30.234 29.687 0.547 RESID 92 (L): N 119.720 119.720 119.551 0.169 RESID 92 (L): HA 3.948 3.948 4.027 -0.079 RESID 92 (L): CA 58.120 58.120 59.230 -1.110 RESID 92 (L): CB 40.576 40.576 42.186 -1.610 RESID 92 (L): H 8.379 8.379 7.832 0.547 RESID 93 (Q): N 120.938 120.938 118.888 2.050 RESID 93 (Q): HA 4.553 4.553 4.460 0.093 RESID 93 (Q): CA 59.050 59.050 58.310 0.740 RESID 93 (Q): CB 27.980 27.980 27.885 0.095 RESID 93 (Q): H 8.751 8.751 8.643 0.108 RESID 94 (D): N 122.442 122.442 119.544 2.898 RESID 94 (D): HA 4.459 4.459 4.481 -0.022 RESID 94 (D): CA 57.100 57.100 56.209 0.891 RESID 94 (D): CB 40.261 40.261 41.130 -0.869 RESID 94 (D): H 8.470 8.470 8.377 0.093 RESID 95 (A): N 120.437 120.437 121.057 -0.620 RESID 95 (A): HA 4.512 4.512 4.374 0.138 RESID 95 (A): CA 51.745 51.745 53.575 -1.829 RESID 95 (A): CB 20.020 20.020 20.150 -0.130 RESID 95 (A): H 7.340 7.340 7.699 -0.359 RESID 96 (G): N 106.865 106.865 107.382 -0.517 RESID 96 (G): CA 45.290 45.290 44.581 0.709 RESID 96 (G): H 7.987 7.987 7.797 0.190 RESID 97 (I): N 122.489 122.489 117.515 4.974 RESID 97 (I): HA 4.254 4.254 4.315 -0.061 RESID 97 (I): CA 58.650 58.650 58.331 0.319 RESID 97 (I): CB 37.973 37.973 38.464 -0.491 RESID 97 (I): H 8.062 8.062 7.624 0.438 RESID 98 (K): N 127.459 127.459 123.725 3.734 RESID 98 (K): HA 4.507 4.507 4.249 0.258 RESID 98 (K): CA 55.921 55.921 56.677 -0.756 RESID 98 (K): CB 31.434 31.434 31.645 -0.211 RESID 98 (K): H 8.574 8.574 8.607 -0.033 RESID 99 (A): N 130.423 130.423 128.970 1.453 RESID 99 (A): HA 5.764 5.764 5.329 0.435 RESID 99 (A): CA 49.211 49.211 50.363 -1.152 RESID 99 (A): CB 24.870 24.870 21.283 3.587 RESID 99 (A): H 7.813 7.813 8.265 -0.452 RESID 100 (E): N 118.988 118.988 122.653 -3.665 RESID 100 (E): HA 4.835 4.835 4.808 0.027 RESID 100 (E): CA 54.706 54.706 55.366 -0.660 RESID 100 (E): CB 35.921 35.921 33.572 2.349 RESID 100 (E): H 8.226 8.226 8.194 0.032 RESID 101 (L): N 120.024 120.024 118.718 1.306 RESID 101 (L): HA 4.714 4.714 4.286 0.428 RESID 101 (L): CA 54.760 54.760 53.848 0.912 RESID 101 (L): CB 44.084 44.084 42.858 1.226 RESID 101 (L): H 8.478 8.478 8.380 0.098 RESID 102 (L): N 118.623 118.623 122.383 -3.760 RESID 102 (L): HA 4.034 4.034 4.236 -0.202 RESID 102 (L): CA 58.460 58.460 54.669 3.791 RESID 102 (L): CB 41.225 41.225 42.731 -1.506 RESID 102 (L): H 8.763 8.763 6.100 2.663 RESID 103 (Y): N 115.970 115.970 115.013 0.957 RESID 103 (Y): HA 4.582 4.582 4.558 0.024 RESID 103 (Y): CA 55.973 55.973 55.086 0.887 RESID 103 (Y): CB 38.732 38.732 36.752 1.980 RESID 103 (Y): H 7.378 7.378 6.724 0.654 RESID 104 (K): N 120.577 120.577 122.741 -2.164 RESID 104 (K): HA 4.139 4.139 4.262 -0.123 RESID 104 (K): CA 56.480 56.480 57.168 -0.688 RESID 104 (K): CB 32.922 32.922 30.536 2.386 RESID 104 (K): H 7.906 7.906 8.108 -0.202 RESID 110 (L): HA 4.029 4.029 4.055 -0.026 RESID 112 (Q): HA 3.999 3.999 4.232 -0.233 RESID 113 (L): N 120.147 120.147 120.932 -0.785 RESID 113 (L): HA 3.983 3.983 4.058 -0.075 RESID 113 (L): CA 58.420 58.420 57.463 0.957 RESID 113 (L): CB 40.593 40.593 41.377 -0.784 RESID 113 (L): H 8.365 8.365 8.820 -0.455 RESID 114 (Q): N 119.995 119.995 117.733 2.262 RESID 114 (Q): HA 4.037 4.037 4.084 -0.047 RESID 114 (Q): CA 58.970 58.970 58.929 0.041 RESID 114 (Q): CB 28.190 28.190 28.629 -0.439 RESID 114 (Q): H 8.126 8.126 7.806 0.320 RESID 115 (Y): N 120.358 120.358 121.466 -1.108 RESID 115 (Y): HA 4.295 4.295 4.328 -0.033 RESID 115 (Y): CA 61.030 61.030 61.149 -0.119 RESID 115 (Y): CB 37.769 37.769 38.652 -0.883 RESID 115 (Y): H 7.819 7.819 8.133 -0.314 RESID 116 (C): N 116.264 116.264 118.715 -2.451 RESID 116 (C): HA 3.816 3.816 4.020 -0.204 RESID 116 (C): CA 64.230 64.230 61.862 2.368 RESID 116 (C): CB 27.320 27.320 26.345 0.975 RESID 116 (C): H 7.710 7.710 8.568 -0.858 RESID 117 (E): N 119.526 119.526 120.852 -1.326 RESID 117 (E): HA 3.848 3.848 4.060 -0.212 RESID 117 (E): CA 59.150 59.150 59.170 -0.020 RESID 117 (E): CB 29.700 29.700 29.596 0.104 RESID 117 (E): H 7.912 7.912 7.891 0.021 RESID 118 (E): N 119.875 119.875 116.935 2.940 RESID 118 (E): HA 3.969 3.969 4.210 -0.241 RESID 118 (E): CA 58.780 58.780 58.172 0.608 RESID 118 (E): CB 29.810 29.810 30.173 -0.363 RESID 118 (E): H 7.988 7.988 7.765 0.223 RESID 119 (A): N 119.118 119.118 121.766 -2.648 RESID 119 (A): HA 4.166 4.166 4.208 -0.042 RESID 119 (A): CA 52.654 52.654 51.972 0.682 RESID 119 (A): CB 19.080 19.080 18.916 0.164 RESID 119 (A): H 8.137 8.137 7.508 0.629 RESID 120 (G): N 106.604 106.604 106.502 0.102 RESID 120 (G): CA 46.377 46.377 45.283 1.094 RESID 120 (G): H 7.550 7.550 7.612 -0.062 RESID 121 (I): N 124.026 124.026 120.059 3.967 RESID 121 (I): HA 4.011 4.011 4.290 -0.279 RESID 121 (I): CA 63.050 63.050 61.344 1.706 RESID 121 (I): CB 40.051 40.051 38.275 1.776 RESID 121 (I): H 7.918 7.918 8.137 -0.219 RESID 123 (L): N 119.541 119.541 118.012 1.529 RESID 123 (L): HA 5.503 5.503 4.681 0.822 RESID 123 (L): CA 53.686 53.686 53.643 0.043 RESID 123 (L): CB 47.057 47.057 45.838 1.219 RESID 123 (L): H 6.973 6.973 7.772 -0.799 RESID 124 (V): N 119.580 119.580 120.577 -0.997 RESID 124 (V): HA 5.036 5.036 4.950 0.086 RESID 124 (V): CA 59.580 59.580 60.503 -0.923 RESID 124 (V): CB 35.257 35.257 36.768 -1.511 RESID 124 (V): H 8.823 8.823 8.485 0.338 RESID 125 (A): N 130.810 130.810 125.103 5.707 RESID 125 (A): HA 5.156 5.156 5.072 0.084 RESID 125 (A): CA 49.195 49.195 50.183 -0.988 RESID 125 (A): CB 20.060 20.060 23.106 -3.046 RESID 125 (A): H 9.083 9.083 9.227 -0.144 RESID 126 (I): N 124.925 124.925 122.409 2.516 RESID 126 (I): HA 4.503 4.503 4.690 -0.187 RESID 126 (I): CA 60.960 60.960 58.998 1.962 RESID 126 (I): CB 39.805 39.805 36.115 3.690 RESID 126 (I): H 9.564 9.564 8.501 1.063 RESID 127 (I): HA 4.643 4.643 4.188 0.455 RESID 127 (I): CA 59.440 59.440 60.924 -1.484 RESID 127 (I): CB 41.002 41.002 38.781 2.221 RESID 129 (E): N 121.547 121.547 126.031 -4.484 RESID 129 (E): HA 3.948 3.948 3.784 0.164 RESID 129 (E): CA 60.400 60.400 59.799 0.601 RESID 129 (E): CB 30.302 30.302 29.445 0.857 RESID 129 (E): H 9.035 9.035 9.495 -0.460 RESID 130 (Q): N 120.221 120.221 118.999 1.222 RESID 130 (Q): HA 3.877 3.877 4.085 -0.208 RESID 130 (Q): CA 58.420 58.420 58.601 -0.181 RESID 130 (Q): CB 28.400 28.400 28.213 0.187 RESID 130 (Q): H 8.914 8.914 8.640 0.274 RESID 131 (E): N 120.680 120.680 120.467 0.213 RESID 131 (E): HA 3.939 3.939 4.104 -0.165 RESID 131 (E): CA 61.210 61.210 58.865 2.345 RESID 131 (E): CB 28.170 28.170 29.596 -1.426 RESID 131 (E): H 8.871 8.871 8.024 0.847 RESID 132 (L): N 118.303 118.303 120.630 -2.327 RESID 132 (L): HA 4.362 4.362 4.035 0.327 RESID 132 (L): CA 56.116 56.116 58.143 -2.027 RESID 132 (L): CB 41.823 41.823 42.115 -0.292 RESID 132 (L): H 8.152 8.152 8.806 -0.654 RESID 133 (K): N 120.924 120.924 118.183 2.741 RESID 133 (K): HA 4.081 4.081 4.201 -0.120 RESID 133 (K): CA 59.580 59.580 58.853 0.727 RESID 133 (K): CB 32.472 32.472 32.692 -0.220 RESID 133 (K): H 7.631 7.631 7.687 -0.056 RESID 134 (D): N 118.256 118.256 116.590 1.666 RESID 134 (D): HA 4.669 4.669 4.635 0.034 RESID 134 (D): CA 55.151 55.151 55.334 -0.183 RESID 134 (D): CB 41.381 41.381 41.696 -0.315 RESID 134 (D): H 7.985 7.985 7.958 0.027 RESID 135 (G): N 109.383 109.383 105.841 3.542 RESID 135 (G): CA 46.563 46.563 45.176 1.387 RESID 135 (G): H 8.019 8.019 8.168 -0.149 RESID 136 (V): N 117.112 117.112 117.315 -0.203 RESID 136 (V): HA 4.903 4.903 3.980 0.923 RESID 136 (V): CA 59.950 59.950 61.405 -1.455 RESID 136 (V): CB 35.885 35.885 33.314 2.571 RESID 136 (V): H 8.229 8.229 7.587 0.642 RESID 137 (I): N 121.971 121.971 121.089 0.882 RESID 137 (I): HA 4.174 4.174 4.489 -0.315 RESID 137 (I): CA 58.560 58.560 60.210 -1.650 RESID 137 (I): CB 40.789 40.789 39.497 1.292 RESID 137 (I): H 8.975 8.975 8.096 0.879 RESID 138 (K): N 126.613 126.613 126.385 0.228 RESID 138 (K): HA 4.924 4.924 4.987 -0.063 RESID 138 (K): CA 55.715 55.715 54.709 1.006 RESID 138 (K): CB 33.217 33.217 34.344 -1.127 RESID 138 (K): H 7.726 7.726 8.081 -0.355 RESID 139 (L): N 129.177 129.177 128.170 1.007 RESID 139 (L): HA 5.203 5.203 4.540 0.663 RESID 139 (L): CA 53.290 53.290 54.096 -0.806 RESID 139 (L): CB 44.760 44.760 42.480 2.280 RESID 139 (L): H 9.404 9.404 8.289 1.115 RESID 140 (R): N 128.243 128.243 126.893 1.350 RESID 140 (R): HA 5.262 5.262 4.343 0.919 RESID 140 (R): CA 53.685 53.685 56.908 -3.223 RESID 140 (R): CB 27.990 27.990 30.604 -2.614 RESID 140 (R): H 9.540 9.540 7.763 1.777 RESID 142 (V): N 129.670 129.670 123.265 6.405 RESID 142 (V): HA 3.547 3.547 3.653 -0.106 RESID 142 (V): CA 65.950 65.950 65.342 0.608 RESID 142 (V): CB 32.688 32.688 31.240 1.448 RESID 142 (V): H 8.336 8.336 7.883 0.453 RESID 143 (T): N 111.061 111.061 114.262 -3.201 RESID 143 (T): HA 4.157 4.157 4.142 0.015 RESID 143 (T): CA 69.400 69.400 64.347 5.053 RESID 143 (T): CB 70.020 70.020 68.746 1.274 RESID 143 (T): H 8.248 8.248 7.768 0.480 RESID 144 (S): N 115.158 115.158 115.872 -0.714 RESID 144 (S): HA 4.514 4.514 4.349 0.165 RESID 144 (S): CA 58.370 58.370 60.464 -2.094 RESID 144 (S): CB 64.500 64.500 63.588 0.912 RESID 144 (S): H 7.812 7.812 8.254 -0.442 RESID 145 (R): N 116.527 116.527 118.392 -1.865 RESID 145 (R): HA 3.826 3.826 4.498 -0.672 RESID 145 (R): CA 58.300 58.300 56.292 2.008 RESID 145 (R): CB 28.200 28.200 31.646 -3.446 RESID 145 (R): H 7.836 7.836 7.782 0.054 RESID 146 (E): N 119.889 119.889 115.568 4.321 RESID 146 (E): HA 4.269 4.269 4.367 -0.098 RESID 146 (E): CA 56.930 56.930 57.264 -0.334 RESID 146 (E): CB 31.638 31.638 31.212 0.426 RESID 146 (E): H 7.675 7.675 8.558 -0.883 RESID 147 (E): N 124.286 124.286 119.217 5.069 RESID 147 (E): HA 5.319 5.319 4.455 0.864 RESID 147 (E): CA 54.935 54.935 55.479 -0.544 RESID 147 (E): CB 33.740 33.740 31.751 1.989 RESID 147 (E): H 8.602 8.602 8.249 0.353 RESID 148 (V): N 120.587 120.587 125.241 -4.654 RESID 148 (V): HA 4.534 4.534 4.360 0.174 RESID 148 (V): CA 59.660 59.660 60.499 -0.839 RESID 148 (V): CB 35.690 35.690 35.750 -0.060 RESID 148 (V): H 8.536 8.536 7.925 0.611 RESID 149 (D): N 125.031 125.031 124.254 0.777 RESID 149 (D): HA 5.154 5.154 4.877 0.277 RESID 149 (D): CA 53.913 53.913 54.112 -0.199 RESID 149 (D): CB 40.781 40.781 41.626 -0.845 RESID 149 (D): H 8.411 8.411 8.388 0.023 RESID 150 (V): N 123.264 123.264 119.470 3.794 RESID 150 (V): HA 4.400 4.400 4.647 -0.247 RESID 150 (V): CA 59.640 59.640 59.099 0.541 RESID 150 (V): CB 35.025 35.025 35.960 -0.935 RESID 150 (V): H 9.061 9.061 8.659 0.402 RESID 151 (R): N 125.112 125.112 121.016 4.096 RESID 151 (R): HA 4.408 4.408 4.520 -0.112 RESID 151 (R): CA 57.110 57.110 55.032 2.078 RESID 151 (R): CB 29.890 29.890 29.548 0.342 RESID 151 (R): H 9.048 9.048 8.770 0.278 RESID 152 (R): N 124.828 124.828 119.881 4.947 RESID 152 (R): HA 3.666 3.666 3.824 -0.158 RESID 152 (R): CA 60.030 60.030 59.817 0.213 RESID 152 (R): CB 30.010 30.010 28.432 1.578 RESID 152 (R): H 8.582 8.582 8.441 0.141 RESID 153 (E): N 116.730 116.730 118.885 -2.155 RESID 153 (E): HA 4.200 4.200 4.151 0.049 RESID 153 (E): CA 58.970 58.970 59.333 -0.363 RESID 153 (E): CB 28.580 28.580 29.457 -0.877 RESID 153 (E): H 9.924 9.924 8.513 1.411 RESID 154 (D): N 119.318 119.318 119.102 0.216 RESID 154 (D): HA 5.018 5.018 4.592 0.426 RESID 154 (D): CA 54.392 54.392 57.255 -2.863 RESID 154 (D): CB 42.290 42.290 40.384 1.906 RESID 154 (D): H 7.758 7.758 8.628 -0.870 RESID 155 (L): N 121.863 121.863 117.562 4.301 RESID 155 (L): HA 3.815 3.815 4.573 -0.758 RESID 155 (L): CA 59.170 59.170 57.414 1.756 RESID 155 (L): CB 42.628 42.628 41.755 0.873 RESID 155 (L): H 7.315 7.315 7.590 -0.275 RESID 156 (V): N 118.555 118.555 120.376 -1.821 RESID 156 (V): HA 3.255 3.255 3.691 -0.436 RESID 156 (V): CA 67.660 67.660 66.298 1.362 RESID 156 (V): CB 31.230 31.230 31.293 -0.063 RESID 156 (V): H 8.490 8.490 7.789 0.701 RESID 157 (E): N 118.568 118.568 119.583 -1.015 RESID 157 (E): HA 3.910 3.910 4.060 -0.150 RESID 157 (E): CA 59.420 59.420 59.482 -0.062 RESID 157 (E): H 8.138 8.138 8.705 -0.567 RESID 158 (E): N 118.484 118.484 120.163 -1.679 RESID 158 (E): HA 4.140 4.140 4.083 0.057 RESID 158 (E): CA 57.290 57.290 58.862 -1.572 RESID 158 (E): CB 29.474 29.474 29.398 0.076 RESID 158 (E): H 8.138 8.138 8.004 0.134 RESID 159 (I): N 119.508 119.508 117.280 2.228 RESID 159 (I): HA 3.428 3.428 3.742 -0.314 RESID 159 (I): CA 65.890 65.890 64.492 1.398 RESID 159 (I): CB 30.000 30.000 37.668 -7.668 RESID 159 (I): H 8.482 8.482 7.882 0.600 RESID 160 (K): N 121.513 121.513 120.404 1.109 RESID 160 (K): HA 3.778 3.778 4.003 -0.225 RESID 160 (K): CA 60.850 60.850 59.586 1.264 RESID 160 (K): CB 32.250 32.250 32.176 0.074 RESID 160 (K): H 8.424 8.424 7.831 0.593 RESID 161 (R): N 118.966 118.966 118.327 0.639 RESID 161 (R): HA 4.069 4.069 4.108 -0.039 RESID 161 (R): CA 59.330 59.330 58.960 0.370 RESID 161 (R): CB 30.892 30.892 30.410 0.482 RESID 161 (R): H 8.248 8.248 7.798 0.450 RESID 162 (R): N 117.033 117.033 117.985 -0.952 RESID 162 (R): HA 4.242 4.242 4.171 0.071 RESID 162 (R): CA 58.058 58.058 58.049 0.009 RESID 162 (R): CB 31.790 31.790 30.058 1.732 RESID 162 (R): H 7.811 7.811 7.997 -0.186 RESID 163 (T): N 108.588 108.588 114.182 -5.594 RESID 163 (T): HA 4.549 4.549 4.419 0.130 RESID 163 (T): CA 61.820 61.820 62.295 -0.475 RESID 163 (T): CB 70.020 70.020 68.602 1.418 RESID 163 (T): H 7.831 7.831 7.549 0.282 RESID 164 (G): N 110.640 110.640 110.053 0.587 RESID 164 (G): CA 45.713 45.713 44.708 1.006 RESID 164 (G): H 7.847 7.847 7.391 0.456 RESID 165 (Q): N 120.993 120.993 120.233 0.760 RESID 165 (Q): HA 3.942 3.942 4.658 -0.716 RESID 165 (Q): CA 56.077 56.077 53.650 2.428 RESID 165 (Q): CB 29.569 29.569 29.570 -0.001 RESID 165 (Q): H 8.141 8.141 8.424 -0.283 RESID 167 (L): N 122.540 122.540 125.202 -2.662 RESID 167 (L): H 8.370 8.370 8.486 -0.116 RESID 168 (S): N 116.635 116.635 120.199 -3.564 RESID 168 (S): H 8.269 8.269 8.514 -0.245 RESID 169 (I): N 122.767 122.767 120.769 1.998 RESID 169 (I): H 8.165 8.165 8.645 -0.480 N HA C CA CB H RESID 3 (R): 0.775 -0.052 ----- 0.311 -0.244 -0.156 RESID 4 (A): -0.032 0.050 ----- 0.132 -0.057 -0.447 RESID 5 (A): -0.510 -0.139 ----- 0.125 -0.053 -0.440 RESID 6 (L): 3.301 0.104 ----- -0.091 0.589 0.173 RESID 7 (E): -1.253 0.032 ----- -0.133 -0.242 0.063 RESID 8 (E): 1.714 0.108 ----- 0.354 0.361 -0.167 RESID 9 (L): -0.127 0.114 ----- 0.423 -0.327 0.285 RESID 10 (V): 0.808 -0.087 ----- 0.964 1.091 0.301 RESID 11 (K): 2.850 0.076 ----- 0.016 0.311 0.281 RESID 12 (L): 2.832 0.104 ----- 0.406 0.234 0.539 RESID 13 (Q): 2.079 0.237 ----- -1.889 -1.741 1.224 RESID 14 (G): 1.717 ----- ----- 0.368 ----- -0.092 RESID 15 (E): 1.546 -0.026 ----- -0.028 -0.157 0.031 RESID 16 (R): 2.564 0.034 ----- -0.420 -0.702 0.361 RESID 17 (V): -0.033 -0.270 ----- 1.268 1.054 -0.353 RESID 18 (R): -0.047 -0.073 ----- 0.213 0.327 0.009 RESID 19 (G): -0.395 ----- ----- 0.403 ----- 0.290 RESID 20 (L): 2.209 -0.374 ----- 0.501 0.466 -0.332 RESID 21 (K): -2.203 0.191 ----- 0.278 0.487 -0.427 RESID 22 (Q): 3.548 -0.104 ----- 0.359 -0.486 0.579 RESID 23 (Q): -1.664 0.004 ----- -1.691 -0.423 0.014 RESID 24 (K): 1.302 -0.588 ----- 1.366 -4.514 -0.197 RESID 25 (A): -2.754 0.110 ----- -1.535 2.806 -0.375 RESID 26 (S): -2.469 -0.050 ----- -0.705 0.988 -0.108 RESID 27 (A): 1.874 -0.001 ----- 1.047 1.902 0.296 RESID 28 (E): -2.864 -0.097 ----- 0.680 -0.801 0.610 RESID 29 (L): 2.653 0.165 ----- -0.095 -0.352 -0.384 RESID 30 (I): -1.727 -0.233 ----- 0.216 -0.157 -0.964 RESID 31 (E): -0.371 -0.016 ----- 0.067 0.352 0.290 RESID 32 (E): 0.578 0.124 ----- -0.450 0.323 -0.230 RESID 33 (E): 1.196 0.092 ----- -0.677 -1.399 0.248 RESID 34 (V): 5.025 -0.060 ----- 0.717 0.692 1.496 RESID 35 (A): 1.108 0.223 ----- 0.142 -0.994 -0.108 RESID 36 (K): -0.491 0.010 ----- 0.409 0.626 -0.072 RESID 37 (L): -0.733 0.038 ----- 0.108 0.123 0.089 RESID 38 (L): -0.001 0.092 ----- 0.134 -0.178 0.862 RESID 39 (K): 1.651 0.054 ----- 0.267 0.411 0.209 RESID 40 (L): -0.472 0.045 ----- -0.074 1.358 -0.787 RESID 41 (K): -1.138 -0.013 ----- 0.122 0.384 0.442 RESID 42 (A): 0.339 0.163 ----- -0.392 -0.424 0.225 RESID 43 (Q): -0.882 0.121 ----- -0.897 0.820 0.003 RESID 44 (L): 1.019 0.102 ----- -1.056 -0.103 -0.173 RESID 45 (G): 3.694 ----- ----- 1.207 ----- 0.095 RESID 46 (P): ----- -0.061 ----- -0.098 -0.021 ----- RESID 47 (D): 1.316 -0.087 ----- 0.624 -0.289 0.192 RESID 48 (E): -0.273 0.037 ----- -0.905 0.480 -0.163 RESID 49 (S): 2.040 0.011 ----- -0.150 0.086 0.178 RESID 50 (K): 0.240 0.384 ----- -0.387 -0.961 0.278 RESID 51 (Q): -0.526 0.001 ----- 0.629 1.648 0.092 RESID 52 (K): 2.528 0.053 ----- 0.747 0.206 -0.166 RESID 53 (F): 2.936 -0.030 ----- -0.335 -0.671 0.307 RESID 54 (V): 4.617 0.244 ----- -0.243 1.423 0.186 RESID 55 (L): 5.126 0.234 ----- -0.685 0.398 -0.252 RESID 56 (K): -0.921 -0.346 ----- 1.661 -2.471 -0.044 RESID 57 (T): 1.388 -0.400 ----- -0.745 2.396 -0.235 RESID 59 (K): -0.806 -0.037 ----- -0.500 0.117 -0.383 RESID 60 (A): 4.493 -0.086 ----- 1.049 -0.260 0.321 RESID 61 (L): -1.382 -0.031 ----- -0.317 0.515 0.408 RESID 62 (E): -0.213 0.121 ----- -0.208 0.058 -0.242 RESID 64 (K): 0.422 0.070 ----- -0.269 -3.089 0.486 RESID 65 (I): 3.269 0.341 ----- -0.130 0.746 -0.209 RESID 66 (R): -1.456 0.041 ----- 0.273 0.036 0.214 RESID 67 (T): 3.870 0.415 ----- -1.421 0.817 -0.200 RESID 68 (T): 2.927 0.168 ----- -2.202 0.527 -0.168 RESID 69 (E): 4.171 -0.218 ----- 0.033 -1.114 -0.053 RESID 70 (T): 4.907 -0.898 ----- 2.399 -1.395 0.833 RESID 71 (Q): -0.778 -0.313 ----- 0.627 0.836 -0.305 RESID 72 (V): 3.470 -0.125 ----- -0.160 0.103 -0.275 RESID 73 (L): 7.966 0.150 ----- -0.722 0.601 -0.117 RESID 74 (V): 3.209 0.326 ----- 0.101 0.401 0.140 RESID 75 (A): 2.046 0.097 ----- 0.851 1.739 0.555 RESID 76 (S): -1.591 -0.455 ----- -0.486 -0.373 -0.045 RESID 77 (A): 0.795 -0.373 ----- 2.443 -1.031 0.646 RESID 78 (Q): 0.350 0.557 ----- -1.618 2.713 -0.669 RESID 81 (L): ----- 0.482 ----- -7.754 -1.058 ----- RESID 82 (L): ----- 0.515 ----- ----- ----- ----- RESID 83 (E): ----- -0.164 ----- ----- ----- ----- RESID 85 (R): 0.822 -0.212 ----- 1.161 2.031 0.327 RESID 86 (L): 0.107 -0.223 ----- 0.097 -0.265 0.525 RESID 87 (K): 0.567 -0.066 ----- 0.175 0.750 0.051 RESID 88 (L): -0.990 -0.009 ----- -0.180 -0.032 -0.715 RESID 89 (V): 1.894 -0.348 ----- 1.449 0.943 -0.027 RESID 90 (S): -1.606 0.121 ----- -0.292 -0.232 0.040 RESID 91 (E): ----- 0.049 ----- -0.428 0.547 ----- RESID 92 (L): 0.169 -0.079 ----- -1.110 -1.610 0.547 RESID 93 (Q): 2.050 0.093 ----- 0.740 0.095 0.108 RESID 94 (D): 2.898 -0.022 ----- 0.891 -0.869 0.093 RESID 95 (A): -0.620 0.138 ----- -1.829 -0.130 -0.359 RESID 96 (G): -0.517 ----- ----- 0.709 ----- 0.190 RESID 97 (I): 4.974 -0.061 ----- 0.319 -0.491 0.438 RESID 98 (K): 3.734 0.258 ----- -0.756 -0.211 -0.033 RESID 99 (A): 1.453 0.435 ----- -1.152 3.587 -0.452 RESID 100 (E): -3.665 0.027 ----- -0.660 2.349 0.032 RESID 101 (L): 1.306 0.428 ----- 0.912 1.226 0.098 RESID 102 (L): -3.760 -0.202 ----- 3.791 -1.506 2.663 RESID 103 (Y): 0.957 0.024 ----- 0.887 1.980 0.654 RESID 104 (K): -2.164 -0.123 ----- -0.688 2.386 -0.202 RESID 110 (L): ----- -0.026 ----- ----- ----- ----- RESID 112 (Q): ----- -0.233 ----- ----- ----- ----- RESID 113 (L): -0.785 -0.075 ----- 0.957 -0.784 -0.455 RESID 114 (Q): 2.262 -0.047 ----- 0.041 -0.439 0.320 RESID 115 (Y): -1.108 -0.033 ----- -0.119 -0.883 -0.314 RESID 116 (C): -2.451 -0.204 ----- 2.368 0.975 -0.858 RESID 117 (E): -1.326 -0.212 ----- -0.020 0.104 0.021 RESID 118 (E): 2.940 -0.241 ----- 0.608 -0.363 0.223 RESID 119 (A): -2.648 -0.042 ----- 0.682 0.164 0.629 RESID 120 (G): 0.102 ----- ----- 1.094 ----- -0.062 RESID 121 (I): 3.967 -0.279 ----- 1.706 1.776 -0.219 RESID 123 (L): 1.529 0.822 ----- 0.043 1.219 -0.799 RESID 124 (V): -0.997 0.086 ----- -0.923 -1.511 0.338 RESID 125 (A): 5.707 0.084 ----- -0.988 -3.046 -0.144 RESID 126 (I): 2.516 -0.187 ----- 1.962 3.690 1.063 RESID 127 (I): ----- 0.455 ----- -1.484 2.221 ----- RESID 129 (E): -4.484 0.164 ----- 0.601 0.857 -0.460 RESID 130 (Q): 1.222 -0.208 ----- -0.181 0.187 0.274 RESID 131 (E): 0.213 -0.165 ----- 2.345 -1.426 0.847 RESID 132 (L): -2.327 0.327 ----- -2.027 -0.292 -0.654 RESID 133 (K): 2.741 -0.120 ----- 0.727 -0.220 -0.056 RESID 134 (D): 1.666 0.034 ----- -0.183 -0.315 0.027 RESID 135 (G): 3.542 ----- ----- 1.387 ----- -0.149 RESID 136 (V): -0.203 0.923 ----- -1.455 2.571 0.642 RESID 137 (I): 0.882 -0.315 ----- -1.650 1.292 0.879 RESID 138 (K): 0.228 -0.063 ----- 1.006 -1.127 -0.355 RESID 139 (L): 1.007 0.663 ----- -0.806 2.280 1.115 RESID 140 (R): 1.350 0.919 ----- -3.223 -2.614 1.777 RESID 142 (V): 6.405 -0.106 ----- 0.608 1.448 0.453 RESID 143 (T): -3.201 0.015 ----- 5.053 1.274 0.480 RESID 144 (S): -0.714 0.165 ----- -2.094 0.912 -0.442 RESID 145 (R): -1.865 -0.672 ----- 2.008 -3.446 0.054 RESID 146 (E): 4.321 -0.098 ----- -0.334 0.426 -0.883 RESID 147 (E): 5.069 0.864 ----- -0.544 1.989 0.353 RESID 148 (V): -4.654 0.174 ----- -0.839 -0.060 0.611 RESID 149 (D): 0.777 0.277 ----- -0.199 -0.845 0.023 RESID 150 (V): 3.794 -0.247 ----- 0.541 -0.935 0.402 RESID 151 (R): 4.096 -0.112 ----- 2.078 0.342 0.278 RESID 152 (R): 4.947 -0.158 ----- 0.213 1.578 0.141 RESID 153 (E): -2.155 0.049 ----- -0.363 -0.877 1.411 RESID 154 (D): 0.216 0.426 ----- -2.863 1.906 -0.870 RESID 155 (L): 4.301 -0.758 ----- 1.756 0.873 -0.275 RESID 156 (V): -1.821 -0.436 ----- 1.362 -0.063 0.701 RESID 157 (E): -1.015 -0.150 ----- -0.062 ----- -0.567 RESID 158 (E): -1.679 0.057 ----- -1.572 0.076 0.134 RESID 159 (I): 2.228 -0.314 ----- 1.398 -7.668 0.600 RESID 160 (K): 1.109 -0.225 ----- 1.264 0.074 0.593 RESID 161 (R): 0.639 -0.039 ----- 0.370 0.482 0.450 RESID 162 (R): -0.952 0.071 ----- 0.009 1.732 -0.186 RESID 163 (T): -5.594 0.130 ----- -0.475 1.418 0.282 RESID 164 (G): 0.587 ----- ----- 1.006 ----- 0.456 RESID 165 (Q): 0.760 -0.716 ----- 2.428 -0.001 -0.283 RESID 167 (L): -2.662 ----- ----- ----- ----- -0.116 RESID 168 (S): -3.564 ----- ----- ----- ----- -0.245 RESID 169 (I): 1.998 ----- ----- ----- ----- -0.480 DATA CS_STAT_INFO N RMS: 2.557 ppm Count: 145 Average Difference: -0.770 +/- 2.447 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 157 Average Difference: -0.010 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.350 ppm Count: 146 Average Difference: -0.101 +/- 1.351 ppm DATA CS_STAT_INFO CB RMS: 1.460 ppm Count: 138 Average Difference: -0.144 +/- 1.458 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 145 Average Difference: -0.104 +/- 0.519 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.329 120.329 119.755 0.574 RESID 2 (E): HA 4.142 4.142 4.364 -0.222 RESID 2 (E): CA 59.070 59.070 56.841 2.229 RESID 2 (E): CB 29.500 29.500 30.879 -1.379 RESID 2 (E): H 8.498 8.498 8.702 -0.204 RESID 3 (R): N 121.547 121.547 121.557 -0.010 RESID 3 (R): HA 4.024 4.024 3.975 0.049 RESID 3 (R): CA 59.240 59.240 59.542 -0.302 RESID 3 (R): CB 29.950 29.950 29.753 0.197 RESID 3 (R): H 8.238 8.238 8.555 -0.317 RESID 4 (A): N 121.449 121.449 120.764 0.685 RESID 4 (A): HA 4.203 4.203 4.135 0.068 RESID 4 (A): CA 55.039 55.039 55.206 -0.167 RESID 4 (A): CB 17.910 17.910 18.119 -0.209 RESID 4 (A): H 8.068 8.068 8.460 -0.392 RESID 5 (A): N 121.000 121.000 121.510 -0.510 RESID 5 (A): HA 4.218 4.218 4.230 -0.012 RESID 5 (A): CA 54.743 54.743 54.816 -0.072 RESID 5 (A): CB 18.410 18.410 18.133 0.277 RESID 5 (A): H 7.831 7.831 7.562 0.269 RESID 6 (L): N 121.402 121.402 119.453 1.949 RESID 6 (L): HA 4.161 4.161 3.946 0.215 RESID 6 (L): CA 57.950 57.950 57.743 0.207 RESID 6 (L): CB 42.041 42.041 40.440 1.601 RESID 6 (L): H 7.919 7.919 7.855 0.064 RESID 7 (E): N 119.203 119.203 119.243 -0.040 RESID 7 (E): HA 3.858 3.858 3.900 -0.042 RESID 7 (E): CA 60.230 60.230 60.190 0.041 RESID 7 (E): CB 29.540 29.540 29.575 -0.034 RESID 7 (E): H 8.706 8.706 8.584 0.122 RESID 8 (E): N 120.194 120.194 119.167 1.027 RESID 8 (E): HA 4.195 4.195 4.077 0.118 RESID 8 (E): CA 59.170 59.170 58.990 0.180 RESID 8 (E): CB 29.460 29.460 29.279 0.181 RESID 8 (E): H 7.761 7.761 7.907 -0.146 RESID 9 (L): N 120.526 120.526 121.178 -0.652 RESID 9 (L): HA 4.164 4.164 3.952 0.212 RESID 9 (L): CA 58.120 58.120 58.096 0.024 RESID 9 (L): CB 41.788 41.788 42.024 -0.236 RESID 9 (L): H 7.913 7.913 8.226 -0.313 RESID 10 (V): N 120.804 120.804 119.016 1.788 RESID 10 (V): HA 3.457 3.457 3.532 -0.075 RESID 10 (V): CA 67.030 67.030 66.543 0.487 RESID 10 (V): CB 32.047 32.047 30.722 1.325 RESID 10 (V): H 8.570 8.570 8.533 0.037 RESID 11 (K): N 123.175 123.175 120.304 2.871 RESID 11 (K): HA 4.044 4.044 3.979 0.065 RESID 11 (K): CA 59.870 59.870 59.971 -0.101 RESID 11 (K): CB 32.392 32.392 32.243 0.149 RESID 11 (K): H 7.909 7.909 7.618 0.291 RESID 12 (L): N 120.772 120.772 118.064 2.708 RESID 12 (L): HA 4.106 4.106 4.120 -0.014 RESID 12 (L): CA 57.920 57.920 57.174 0.746 RESID 12 (L): CB 41.837 41.837 41.468 0.369 RESID 12 (L): H 8.436 8.436 7.926 0.510 RESID 13 (Q): N 121.677 121.677 119.485 2.192 RESID 13 (Q): HA 4.334 4.334 4.043 0.291 RESID 13 (Q): CA 57.400 57.400 59.690 -2.290 RESID 13 (Q): CB 26.520 26.520 28.568 -2.048 RESID 13 (Q): H 8.710 8.710 8.320 0.390 RESID 14 (G): N 109.543 109.543 107.671 1.872 RESID 14 (G): CA 47.563 47.563 47.145 0.418 RESID 14 (G): H 8.714 8.714 8.773 -0.059 RESID 15 (E): N 123.144 123.144 121.487 1.657 RESID 15 (E): HA 4.148 4.148 4.012 0.136 RESID 15 (E): CA 58.970 58.970 59.309 -0.339 RESID 15 (E): CB 29.460 29.460 29.527 -0.067 RESID 15 (E): H 7.913 7.913 7.944 -0.031 RESID 16 (R): N 123.135 123.135 120.331 2.804 RESID 16 (R): HA 4.138 4.138 4.122 0.016 RESID 16 (R): CA 58.970 58.970 59.363 -0.393 RESID 16 (R): CB 29.400 29.400 30.417 -1.017 RESID 16 (R): H 8.104 8.104 7.684 0.420 RESID 17 (V): N 119.501 119.501 119.872 -0.371 RESID 17 (V): HA 3.413 3.413 3.520 -0.107 RESID 17 (V): CA 67.450 67.450 67.839 -0.389 RESID 17 (V): CB 32.058 32.058 31.621 0.437 RESID 17 (V): H 8.192 8.192 8.609 -0.417 RESID 18 (R): N 119.372 119.372 119.502 -0.130 RESID 18 (R): HA 3.934 3.934 4.080 -0.146 RESID 18 (R): CA 60.060 60.060 59.639 0.421 RESID 18 (R): CB 30.272 30.272 30.022 0.250 RESID 18 (R): H 7.980 7.980 8.159 -0.179 RESID 19 (G): N 107.241 107.241 107.181 0.060 RESID 19 (G): CA 47.362 47.362 46.980 0.382 RESID 19 (G): H 8.362 8.362 7.958 0.404 RESID 20 (L): N 122.627 122.627 121.001 1.626 RESID 20 (L): HA 4.049 4.049 4.258 -0.209 RESID 20 (L): CA 57.890 57.890 57.343 0.547 RESID 20 (L): CB 42.420 42.420 41.799 0.621 RESID 20 (L): H 8.049 8.049 8.542 -0.493 RESID 21 (K): N 118.255 118.255 120.525 -2.270 RESID 21 (K): HA 4.058 4.058 3.858 0.200 RESID 21 (K): CA 60.010 60.010 59.736 0.274 RESID 21 (K): CB 32.594 32.594 32.157 0.437 RESID 21 (K): H 8.123 8.123 8.353 -0.230 RESID 22 (Q): N 121.183 121.183 117.713 3.470 RESID 22 (Q): HA 4.087 4.087 4.211 -0.124 RESID 22 (Q): CA 58.760 58.760 58.392 0.368 RESID 22 (Q): CB 28.600 28.600 29.041 -0.441 RESID 22 (Q): H 8.234 8.234 7.698 0.536 RESID 23 (Q): N 116.219 116.219 117.129 -0.910 RESID 23 (Q): HA 4.263 4.263 4.283 -0.020 RESID 23 (Q): CA 55.678 55.678 57.169 -1.492 RESID 23 (Q): CB 29.270 29.270 29.958 -0.688 RESID 23 (Q): H 7.820 7.820 7.796 0.024 RESID 24 (K): N 117.349 117.349 114.960 2.389 RESID 24 (K): HA 3.912 3.912 4.541 -0.629 RESID 24 (K): CA 57.030 57.030 55.487 1.542 RESID 24 (K): CB 28.850 28.850 33.764 -4.914 RESID 24 (K): H 7.884 7.884 8.110 -0.226 RESID 25 (A): N 119.909 119.909 125.215 -5.306 RESID 25 (A): HA 4.279 4.279 4.160 0.119 RESID 25 (A): CA 52.020 52.020 54.016 -1.996 RESID 25 (A): CB 21.320 21.320 17.921 3.399 RESID 25 (A): H 7.620 7.620 7.963 -0.343 RESID 26 (S): N 113.188 113.188 111.675 1.513 RESID 26 (S): HA 4.244 4.244 4.311 -0.067 RESID 26 (S): CA 58.390 58.390 57.727 0.663 RESID 26 (S): CB 63.830 63.830 62.015 1.815 RESID 26 (S): H 8.228 8.228 8.483 -0.255 RESID 27 (A): N 127.550 127.550 124.763 2.787 RESID 27 (A): HA 3.984 3.984 4.041 -0.057 RESID 27 (A): CA 55.582 55.582 54.775 0.807 RESID 27 (A): CB 18.770 18.770 18.591 0.179 RESID 27 (A): H 8.769 8.769 8.572 0.197 RESID 28 (E): N 117.317 117.317 118.372 -1.055 RESID 28 (E): HA 4.074 4.074 4.108 -0.034 RESID 28 (E): CA 59.700 59.700 59.661 0.039 RESID 28 (E): CB 29.080 29.080 29.308 -0.228 RESID 28 (E): H 8.830 8.830 8.750 0.080 RESID 29 (L): N 122.971 122.971 120.577 2.394 RESID 29 (L): HA 4.311 4.311 4.137 0.174 RESID 29 (L): CA 57.570 57.570 57.794 -0.224 RESID 29 (L): CB 41.605 41.605 41.752 -0.146 RESID 29 (L): H 7.401 7.401 7.833 -0.432 RESID 30 (I): N 118.784 118.784 120.534 -1.750 RESID 30 (I): HA 3.397 3.397 3.563 -0.166 RESID 30 (I): CA 66.310 66.310 65.470 0.840 RESID 30 (I): CB 37.823 37.823 37.553 0.270 RESID 30 (I): H 8.019 8.019 9.113 -1.094 RESID 31 (E): N 118.215 118.215 118.883 -0.668 RESID 31 (E): HA 3.968 3.968 3.888 0.080 RESID 31 (E): CA 59.840 59.840 59.877 -0.037 RESID 31 (E): CB 29.440 29.440 29.297 0.143 RESID 31 (E): H 8.367 8.367 8.401 -0.034 RESID 32 (E): N 120.284 120.284 120.034 0.250 RESID 32 (E): HA 4.154 4.154 3.976 0.178 RESID 32 (E): CA 59.380 59.380 59.582 -0.202 RESID 32 (E): CB 29.840 29.840 29.632 0.208 RESID 32 (E): H 7.667 7.667 7.850 -0.183 RESID 33 (E): N 120.010 120.010 119.362 0.648 RESID 33 (E): HA 4.218 4.218 4.046 0.172 RESID 33 (E): CA 58.380 58.380 59.128 -0.748 RESID 33 (E): CB 28.180 28.180 29.706 -1.526 RESID 33 (E): H 8.156 8.156 8.370 -0.214 RESID 34 (V): N 125.322 125.322 120.261 5.061 RESID 34 (V): HA 3.642 3.642 3.655 -0.013 RESID 34 (V): CA 66.850 66.850 66.423 0.427 RESID 34 (V): CB 31.840 31.840 31.189 0.651 RESID 34 (V): H 9.243 9.243 8.141 1.102 RESID 35 (A): N 123.214 123.214 121.792 1.422 RESID 35 (A): HA 4.098 4.098 3.910 0.188 RESID 35 (A): CA 55.742 55.742 55.525 0.217 RESID 35 (A): CB 17.250 17.250 18.226 -0.976 RESID 35 (A): H 8.160 8.160 8.309 -0.149 RESID 36 (K): N 117.979 117.979 117.751 0.228 RESID 36 (K): HA 3.995 3.995 4.022 -0.027 RESID 36 (K): CA 59.800 59.800 59.372 0.428 RESID 36 (K): CB 32.862 32.862 32.229 0.633 RESID 36 (K): H 7.607 7.607 7.760 -0.153 RESID 37 (L): N 120.957 120.957 121.240 -0.283 RESID 37 (L): HA 4.003 4.003 4.214 -0.211 RESID 37 (L): CA 58.510 58.510 57.455 1.055 RESID 37 (L): CB 42.030 42.030 42.094 -0.064 RESID 37 (L): H 7.762 7.762 7.639 0.123 RESID 38 (L): N 118.910 118.910 119.356 -0.446 RESID 38 (L): HA 3.976 3.976 3.830 0.146 RESID 38 (L): CA 58.270 58.270 58.156 0.114 RESID 38 (L): CB 40.958 40.958 41.381 -0.423 RESID 38 (L): H 8.636 8.636 7.782 0.854 RESID 39 (K): N 120.804 120.804 118.745 2.059 RESID 39 (K): HA 4.080 4.080 3.994 0.086 RESID 39 (K): CA 59.451 59.451 59.050 0.401 RESID 39 (K): CB 32.658 32.658 31.812 0.846 RESID 39 (K): H 7.864 7.864 7.728 0.136 RESID 40 (L): N 120.940 120.940 121.217 -0.277 RESID 40 (L): HA 4.110 4.110 3.925 0.185 RESID 40 (L): CA 57.940 57.940 58.230 -0.290 RESID 40 (L): CB 43.086 43.086 41.731 1.355 RESID 40 (L): H 7.831 7.831 8.021 -0.190 RESID 41 (K): N 117.563 117.563 118.051 -0.488 RESID 41 (K): HA 3.850 3.850 3.905 -0.055 RESID 41 (K): CA 60.080 60.080 59.502 0.578 RESID 41 (K): CB 32.503 32.503 31.753 0.750 RESID 41 (K): H 8.493 8.493 8.047 0.446 RESID 42 (A): N 121.396 121.396 121.634 -0.238 RESID 42 (A): HA 4.189 4.189 4.129 0.060 RESID 42 (A): CA 54.280 54.280 54.338 -0.058 RESID 42 (A): CB 17.900 17.900 18.449 -0.549 RESID 42 (A): H 7.918 7.918 7.649 0.269 RESID 43 (Q): N 116.883 116.883 117.771 -0.888 RESID 43 (Q): HA 4.136 4.136 4.092 0.044 RESID 43 (Q): CA 57.410 57.410 58.849 -1.439 RESID 43 (Q): CB 29.580 29.580 29.020 0.560 RESID 43 (Q): H 7.591 7.591 7.890 -0.299 RESID 44 (L): N 119.828 119.828 114.539 5.289 RESID 44 (L): HA 4.208 4.208 4.170 0.038 RESID 44 (L): CA 56.077 56.077 57.189 -1.112 RESID 44 (L): CB 42.427 42.427 41.682 0.744 RESID 44 (L): H 7.574 7.574 7.603 -0.029 RESID 45 (G): N 106.906 106.906 106.283 0.623 RESID 45 (G): CA 44.524 44.524 43.635 0.889 RESID 45 (G): H 7.687 7.687 7.566 0.121 RESID 46 (P): HA 4.447 4.447 4.651 -0.204 RESID 46 (P): CA 63.110 63.110 62.162 0.948 RESID 46 (P): CB 32.430 32.430 32.956 -0.526 RESID 47 (D): N 121.060 121.060 121.016 0.044 RESID 47 (D): HA 4.578 4.578 4.742 -0.164 RESID 47 (D): CA 54.482 54.482 53.542 0.940 RESID 47 (D): CB 41.003 41.003 41.051 -0.048 RESID 47 (D): H 8.446 8.446 8.452 -0.006 RESID 48 (E): N 123.347 123.347 123.620 -0.273 RESID 48 (E): HA 4.244 4.244 4.367 -0.123 RESID 48 (E): CA 56.930 56.930 57.255 -0.325 RESID 48 (E): CB 30.547 30.547 30.080 0.467 RESID 48 (E): H 8.577 8.577 8.721 -0.144 RESID 49 (S): N 116.751 116.751 115.641 1.110 RESID 49 (S): HA 4.349 4.349 4.249 0.100 RESID 49 (S): CA 59.380 59.380 59.640 -0.260 RESID 49 (S): CB 63.460 63.460 63.487 -0.027 RESID 49 (S): H 8.399 8.399 8.183 0.216 RESID 50 (K): N 121.935 121.935 122.720 -0.785 RESID 50 (K): HA 4.441 4.441 4.188 0.253 RESID 50 (K): CA 56.520 56.520 57.562 -1.042 RESID 50 (K): CB 30.455 30.455 32.901 -2.446 RESID 50 (K): H 8.058 8.058 7.683 0.375 RESID 51 (Q): N 122.155 122.155 123.157 -1.002 RESID 51 (Q): HA 4.203 4.203 4.264 -0.061 RESID 51 (Q): CA 57.209 57.209 55.787 1.422 RESID 51 (Q): CB 30.788 30.788 29.253 1.535 RESID 51 (Q): H 8.273 8.273 8.131 0.142 RESID 52 (K): N 122.761 122.761 122.839 -0.078 RESID 52 (K): HA 4.315 4.315 4.355 -0.040 RESID 52 (K): CA 56.480 56.480 55.838 0.642 RESID 52 (K): CB 32.922 32.922 32.918 0.004 RESID 52 (K): H 8.251 8.251 8.108 0.143 RESID 53 (F): N 121.326 121.326 118.746 2.580 RESID 53 (F): HA 4.644 4.644 4.717 -0.073 RESID 53 (F): CA 57.640 57.640 55.852 1.788 RESID 53 (F): CB 39.588 39.588 38.307 1.281 RESID 53 (F): H 8.153 8.153 6.955 1.198 RESID 54 (V): N 122.941 122.941 122.037 0.904 RESID 54 (V): HA 4.043 4.043 4.352 -0.309 RESID 54 (V): CA 61.980 61.980 61.700 0.280 RESID 54 (V): CB 33.181 33.181 33.148 0.033 RESID 54 (V): H 7.960 7.960 7.531 0.429 RESID 55 (L): N 126.751 126.751 129.590 -2.839 RESID 55 (L): HA 4.313 4.313 4.478 -0.165 RESID 55 (L): CA 55.060 55.060 54.988 0.072 RESID 55 (L): CB 42.315 42.315 42.212 0.103 RESID 55 (L): H 8.226 8.226 8.352 -0.126 RESID 56 (K): N 123.614 123.614 120.813 2.801 RESID 56 (K): HA 4.372 4.372 4.640 -0.268 RESID 56 (K): CA 55.912 55.912 55.661 0.251 RESID 56 (K): CB 33.191 33.191 34.676 -1.485 RESID 56 (K): H 8.320 8.320 8.399 -0.079 RESID 57 (T): N 115.794 115.794 118.289 -2.495 RESID 57 (T): HA 4.349 4.349 4.707 -0.358 RESID 57 (T): CA 58.960 58.960 60.385 -1.425 RESID 57 (T): CB 70.740 70.740 69.622 1.118 RESID 57 (T): H 7.892 7.892 8.410 -0.518 RESID 59 (K): N 121.755 121.755 123.600 -1.845 RESID 59 (K): HA 4.227 4.227 4.520 -0.293 RESID 59 (K): CA 56.520 56.520 57.053 -0.533 RESID 59 (K): CB 33.094 33.094 33.551 -0.457 RESID 59 (K): H 8.300 8.300 8.396 -0.096 RESID 60 (A): N 125.263 125.263 126.603 -1.340 RESID 60 (A): HA 4.278 4.278 4.557 -0.279 RESID 60 (A): CA 52.864 52.864 52.666 0.198 RESID 60 (A): CB 18.980 18.980 19.357 -0.377 RESID 60 (A): H 8.290 8.290 8.280 0.010 RESID 61 (L): N 121.255 121.255 122.729 -1.474 RESID 61 (L): HA 4.280 4.280 4.588 -0.308 RESID 61 (L): CA 55.585 55.585 54.624 0.961 RESID 61 (L): CB 42.245 42.245 42.521 -0.276 RESID 61 (L): H 8.144 8.144 7.839 0.305 RESID 62 (E): N 121.401 121.401 122.854 -1.453 RESID 62 (E): HA 4.276 4.276 4.460 -0.184 RESID 62 (E): CA 56.930 56.930 55.872 1.058 RESID 62 (E): CB 30.235 30.235 32.855 -2.619 RESID 62 (E): H 8.266 8.266 8.524 -0.258 RESID 64 (K): N 120.575 120.575 121.379 -0.804 RESID 64 (K): HA 4.244 4.244 4.078 0.166 RESID 64 (K): CA 56.085 56.085 56.886 -0.801 RESID 64 (K): CB 29.470 29.470 32.658 -3.188 RESID 64 (K): H 8.106 8.106 8.608 -0.502 RESID 65 (I): N 122.492 122.492 118.430 4.062 RESID 65 (I): HA 4.140 4.140 4.472 -0.332 RESID 65 (I): CA 61.180 61.180 59.855 1.325 RESID 65 (I): CB 38.550 38.550 39.063 -0.513 RESID 65 (I): H 8.135 8.135 8.212 -0.077 RESID 66 (R): N 125.714 125.714 124.797 0.917 RESID 66 (R): HA 4.468 4.468 4.676 -0.208 RESID 66 (R): CA 56.067 56.067 55.654 0.413 RESID 66 (R): CB 31.026 31.026 30.021 1.005 RESID 66 (R): H 8.402 8.402 8.559 -0.157 RESID 67 (T): N 115.622 115.622 112.723 2.899 RESID 67 (T): HA 4.445 4.445 4.610 -0.165 RESID 67 (T): CA 61.650 61.650 61.881 -0.231 RESID 67 (T): CB 69.620 69.620 69.922 -0.302 RESID 67 (T): H 8.281 8.281 7.770 0.511 RESID 68 (T): N 116.774 116.774 121.525 -4.751 RESID 68 (T): HA 4.503 4.503 4.499 0.004 RESID 68 (T): CA 61.050 61.050 63.411 -2.361 RESID 68 (T): CB 69.210 69.210 69.232 -0.022 RESID 68 (T): H 8.076 8.076 8.114 -0.038 RESID 69 (E): N 124.048 124.048 123.593 0.455 RESID 69 (E): HA 4.376 4.376 4.459 -0.083 RESID 69 (E): CA 56.400 56.400 55.312 1.087 RESID 69 (E): CB 30.618 30.618 29.431 1.187 RESID 69 (E): H 8.515 8.515 8.139 0.376 RESID 70 (T): N 118.988 118.988 115.842 3.146 RESID 70 (T): HA 3.741 3.741 4.303 -0.562 RESID 70 (T): CA 64.680 64.680 62.497 2.183 RESID 70 (T): CB 68.770 68.770 69.434 -0.664 RESID 70 (T): H 8.259 8.259 8.178 0.081 RESID 71 (Q): N 125.858 125.858 126.661 -0.803 RESID 71 (Q): HA 4.294 4.294 4.492 -0.198 RESID 71 (Q): CA 57.400 57.400 56.854 0.546 RESID 71 (Q): CB 32.071 32.071 30.089 1.982 RESID 71 (Q): H 8.795 8.795 8.801 -0.006 RESID 72 (V): N 113.505 113.505 109.499 4.006 RESID 72 (V): HA 4.898 4.898 5.106 -0.208 RESID 72 (V): CA 58.620 58.620 59.226 -0.606 RESID 72 (V): CB 35.404 35.404 35.398 0.006 RESID 72 (V): H 7.325 7.325 7.280 0.045 RESID 73 (L): N 128.725 128.725 121.360 7.365 RESID 73 (L): HA 5.092 5.092 4.965 0.127 RESID 73 (L): CA 52.740 52.740 53.379 -0.638 RESID 73 (L): CB 45.081 45.081 46.634 -1.553 RESID 73 (L): H 8.170 8.170 8.429 -0.259 RESID 74 (V): N 127.634 127.634 120.528 7.106 RESID 74 (V): HA 4.766 4.766 4.395 0.371 RESID 74 (V): CA 62.090 62.090 59.983 2.107 RESID 74 (V): CB 31.690 31.690 32.025 -0.335 RESID 74 (V): H 8.913 8.913 7.713 1.200 RESID 75 (A): N 132.602 132.602 128.384 4.218 RESID 75 (A): HA 4.807 4.807 4.815 -0.008 RESID 75 (A): CA 50.900 50.900 50.714 0.186 RESID 75 (A): CB 23.920 23.920 22.726 1.194 RESID 75 (A): H 9.421 9.421 8.779 0.642 RESID 76 (S): N 111.274 111.274 116.214 -4.940 RESID 76 (S): HA 4.951 4.951 5.147 -0.196 RESID 76 (S): CA 56.940 56.940 56.720 0.220 RESID 76 (S): CB 65.960 65.960 64.978 0.982 RESID 76 (S): H 8.106 8.106 8.553 -0.447 RESID 77 (A): N 125.393 125.393 131.131 -5.738 RESID 77 (A): HA 4.461 4.461 4.669 -0.208 RESID 77 (A): CA 52.754 52.754 51.496 1.258 RESID 77 (A): CB 19.740 19.740 18.176 1.564 RESID 77 (A): H 9.004 9.004 8.925 0.079 RESID 78 (Q): N 116.290 116.290 119.043 -2.753 RESID 78 (Q): HA 4.443 4.443 4.198 0.245 RESID 78 (Q): CA 56.630 56.630 55.997 0.633 RESID 78 (Q): CB 30.553 30.553 30.049 0.504 RESID 78 (Q): H 7.985 7.985 8.373 -0.388 RESID 81 (L): HA 4.563 4.563 4.631 -0.068 RESID 81 (L): CA 47.000 47.000 54.066 -7.066 RESID 81 (L): CB 41.021 41.021 42.732 -1.711 RESID 82 (L): HA 4.798 4.798 4.319 0.479 RESID 83 (E): HA 3.906 3.906 3.909 -0.003 RESID 85 (R): N 119.948 119.948 119.571 0.377 RESID 85 (R): HA 3.871 3.871 4.068 -0.197 RESID 85 (R): CA 60.680 60.680 59.112 1.568 RESID 85 (R): CB 31.921 31.921 29.861 2.060 RESID 85 (R): H 8.229 8.229 8.061 0.168 RESID 86 (L): N 120.227 120.227 120.396 -0.169 RESID 86 (L): HA 3.826 3.826 3.922 -0.096 RESID 86 (L): CA 58.190 58.190 58.471 -0.281 RESID 86 (L): CB 41.588 41.588 41.655 -0.067 RESID 86 (L): H 8.459 8.459 8.447 0.012 RESID 87 (K): N 120.470 120.470 119.400 1.070 RESID 87 (K): HA 4.021 4.021 3.937 0.084 RESID 87 (K): CA 59.380 59.380 59.772 -0.392 RESID 87 (K): CB 32.898 32.898 32.173 0.725 RESID 87 (K): H 7.945 7.945 8.116 -0.171 RESID 88 (L): N 119.799 119.799 120.354 -0.555 RESID 88 (L): HA 4.207 4.207 4.004 0.203 RESID 88 (L): CA 57.680 57.680 57.943 -0.263 RESID 88 (L): CB 41.225 41.225 42.237 -1.012 RESID 88 (L): H 7.547 7.547 7.720 -0.173 RESID 89 (V): N 118.828 118.828 118.357 0.471 RESID 89 (V): HA 3.318 3.318 3.429 -0.111 RESID 89 (V): CA 67.750 67.750 67.060 0.690 RESID 89 (V): CB 31.378 31.378 31.309 0.069 RESID 89 (V): H 8.347 8.347 7.893 0.454 RESID 90 (S): N 114.835 114.835 114.878 -0.043 RESID 90 (S): HA 4.207 4.207 4.118 0.089 RESID 90 (S): CA 62.000 62.000 62.118 -0.118 RESID 90 (S): CB 62.770 62.770 62.978 -0.208 RESID 90 (S): H 7.942 7.942 8.001 -0.059 RESID 91 (E): HA 4.043 4.043 3.979 0.064 RESID 91 (E): CA 59.440 59.440 59.507 -0.067 RESID 91 (E): CB 30.234 30.234 29.588 0.646 RESID 92 (L): N 119.720 119.720 120.100 -0.380 RESID 92 (L): HA 3.948 3.948 4.128 -0.180 RESID 92 (L): CA 58.120 58.120 57.921 0.199 RESID 92 (L): CB 40.576 40.576 41.732 -1.156 RESID 92 (L): H 8.379 8.379 7.943 0.436 RESID 93 (Q): N 120.938 120.938 119.284 1.654 RESID 93 (Q): HA 4.553 4.553 4.345 0.208 RESID 93 (Q): CA 59.050 59.050 58.944 0.106 RESID 93 (Q): CB 27.980 27.980 28.248 -0.268 RESID 93 (Q): H 8.751 8.751 8.412 0.339 RESID 94 (D): N 122.442 122.442 118.957 3.485 RESID 94 (D): HA 4.459 4.459 4.505 -0.046 RESID 94 (D): CA 57.100 57.100 56.257 0.843 RESID 94 (D): CB 40.261 40.261 41.226 -0.965 RESID 94 (D): H 8.470 8.470 8.282 0.188 RESID 95 (A): N 120.437 120.437 121.091 -0.654 RESID 95 (A): HA 4.512 4.512 4.381 0.131 RESID 95 (A): CA 51.745 51.745 53.520 -1.774 RESID 95 (A): CB 20.020 20.020 19.989 0.031 RESID 95 (A): H 7.340 7.340 7.732 -0.392 RESID 96 (G): N 106.865 106.865 108.522 -1.657 RESID 96 (G): CA 45.290 45.290 44.608 0.682 RESID 96 (G): H 7.987 7.987 7.761 0.226 RESID 97 (I): N 122.489 122.489 117.787 4.702 RESID 97 (I): HA 4.254 4.254 4.322 -0.068 RESID 97 (I): CA 58.650 58.650 58.931 -0.281 RESID 97 (I): CB 37.973 37.973 39.525 -1.552 RESID 97 (I): H 8.062 8.062 7.693 0.369 RESID 98 (K): N 127.459 127.459 124.668 2.791 RESID 98 (K): HA 4.507 4.507 4.265 0.242 RESID 98 (K): CA 55.921 55.921 55.244 0.677 RESID 98 (K): CB 31.434 31.434 31.902 -0.469 RESID 98 (K): H 8.574 8.574 8.618 -0.044 RESID 99 (A): N 130.423 130.423 129.783 0.640 RESID 99 (A): HA 5.764 5.764 4.608 1.156 RESID 99 (A): CA 49.211 49.211 52.145 -2.934 RESID 99 (A): CB 24.870 24.870 19.867 5.003 RESID 99 (A): H 7.813 7.813 8.267 -0.454 RESID 100 (E): N 118.988 118.988 121.414 -2.426 RESID 100 (E): HA 4.835 4.835 4.586 0.249 RESID 100 (E): CA 54.706 54.706 54.679 0.027 RESID 100 (E): CB 35.921 35.921 33.268 2.653 RESID 100 (E): H 8.226 8.226 7.969 0.257 RESID 101 (L): N 120.024 120.024 123.338 -3.314 RESID 101 (L): HA 4.714 4.714 4.463 0.251 RESID 101 (L): CA 54.760 54.760 53.850 0.910 RESID 101 (L): CB 44.084 44.084 44.323 -0.239 RESID 101 (L): H 8.478 8.478 8.326 0.152 RESID 102 (L): N 118.623 118.623 122.468 -3.845 RESID 102 (L): HA 4.034 4.034 4.615 -0.581 RESID 102 (L): CA 58.460 58.460 53.856 4.604 RESID 102 (L): CB 41.225 41.225 46.492 -5.267 RESID 102 (L): H 8.763 8.763 8.257 0.506 RESID 103 (Y): N 115.970 115.970 113.433 2.537 RESID 103 (Y): HA 4.582 4.582 4.755 -0.173 RESID 103 (Y): CA 55.973 55.973 57.464 -1.491 RESID 103 (Y): CB 38.732 38.732 37.880 0.852 RESID 103 (Y): H 7.378 7.378 8.296 -0.918 RESID 104 (K): N 120.577 120.577 123.161 -2.584 RESID 104 (K): HA 4.139 4.139 4.146 -0.007 RESID 104 (K): CA 56.480 56.480 56.430 0.050 RESID 104 (K): CB 32.922 32.922 30.945 1.977 RESID 104 (K): H 7.906 7.906 8.036 -0.130 RESID 110 (L): HA 4.029 4.029 4.163 -0.134 RESID 112 (Q): HA 3.999 3.999 4.150 -0.151 RESID 113 (L): N 120.147 120.147 120.060 0.087 RESID 113 (L): HA 3.983 3.983 4.161 -0.178 RESID 113 (L): CA 58.420 58.420 57.894 0.526 RESID 113 (L): CB 40.593 40.593 41.099 -0.506 RESID 113 (L): H 8.365 8.365 8.774 -0.409 RESID 114 (Q): N 119.995 119.995 118.917 1.078 RESID 114 (Q): HA 4.037 4.037 4.045 -0.008 RESID 114 (Q): CA 58.970 58.970 58.947 0.023 RESID 114 (Q): CB 28.190 28.190 28.387 -0.198 RESID 114 (Q): H 8.126 8.126 7.750 0.376 RESID 115 (Y): N 120.358 120.358 119.716 0.642 RESID 115 (Y): HA 4.295 4.295 4.262 0.033 RESID 115 (Y): CA 61.030 61.030 61.545 -0.515 RESID 115 (Y): CB 37.769 37.769 38.639 -0.870 RESID 115 (Y): H 7.819 7.819 8.130 -0.311 RESID 116 (C): N 116.264 116.264 118.485 -2.221 RESID 116 (C): HA 3.816 3.816 4.032 -0.216 RESID 116 (C): CA 64.230 64.230 61.663 2.567 RESID 116 (C): CB 27.320 27.320 27.783 -0.463 RESID 116 (C): H 7.710 7.710 8.131 -0.421 RESID 117 (E): N 119.526 119.526 119.373 0.153 RESID 117 (E): HA 3.848 3.848 4.001 -0.153 RESID 117 (E): CA 59.150 59.150 59.222 -0.072 RESID 117 (E): CB 29.700 29.700 29.666 0.034 RESID 117 (E): H 7.912 7.912 8.338 -0.426 RESID 118 (E): N 119.875 119.875 118.967 0.908 RESID 118 (E): HA 3.969 3.969 4.111 -0.142 RESID 118 (E): CA 58.780 58.780 58.159 0.621 RESID 118 (E): CB 29.810 29.810 29.989 -0.179 RESID 118 (E): H 7.988 7.988 7.895 0.093 RESID 119 (A): N 119.118 119.118 121.360 -2.242 RESID 119 (A): HA 4.166 4.166 4.165 0.001 RESID 119 (A): CA 52.654 52.654 51.321 1.333 RESID 119 (A): CB 19.080 19.080 17.918 1.162 RESID 119 (A): H 8.137 8.137 7.250 0.887 RESID 120 (G): N 106.604 106.604 108.206 -1.602 RESID 120 (G): CA 46.377 46.377 46.123 0.254 RESID 120 (G): H 7.550 7.550 7.469 0.081 RESID 121 (I): N 124.026 124.026 123.477 0.549 RESID 121 (I): HA 4.011 4.011 4.328 -0.317 RESID 121 (I): CA 63.050 63.050 61.410 1.641 RESID 121 (I): CB 40.051 40.051 37.931 2.120 RESID 121 (I): H 7.918 7.918 7.549 0.369 RESID 123 (L): N 119.541 119.541 120.208 -0.667 RESID 123 (L): HA 5.503 5.503 5.201 0.302 RESID 123 (L): CA 53.686 53.686 54.015 -0.329 RESID 123 (L): CB 47.057 47.057 43.992 3.065 RESID 123 (L): H 6.973 6.973 8.433 -1.460 RESID 124 (V): N 119.580 119.580 117.973 1.607 RESID 124 (V): HA 5.036 5.036 5.104 -0.068 RESID 124 (V): CA 59.580 59.580 59.618 -0.038 RESID 124 (V): CB 35.257 35.257 36.273 -1.016 RESID 124 (V): H 8.823 8.823 8.048 0.775 RESID 125 (A): N 130.810 130.810 123.772 7.038 RESID 125 (A): HA 5.156 5.156 4.900 0.256 RESID 125 (A): CA 49.195 49.195 51.189 -1.994 RESID 125 (A): CB 20.060 20.060 21.863 -1.803 RESID 125 (A): H 9.083 9.083 8.592 0.491 RESID 126 (I): N 124.925 124.925 126.436 -1.511 RESID 126 (I): HA 4.503 4.503 4.736 -0.233 RESID 126 (I): CA 60.960 60.960 59.801 1.159 RESID 126 (I): CB 39.805 39.805 36.082 3.723 RESID 126 (I): H 9.564 9.564 8.735 0.829 RESID 127 (I): HA 4.643 4.643 4.628 0.015 RESID 127 (I): CA 59.440 59.440 59.006 0.434 RESID 127 (I): CB 41.002 41.002 39.589 1.413 RESID 129 (E): N 121.547 121.547 123.412 -1.865 RESID 129 (E): HA 3.948 3.948 3.804 0.144 RESID 129 (E): CA 60.400 60.400 60.010 0.390 RESID 129 (E): CB 30.302 30.302 29.601 0.701 RESID 129 (E): H 9.035 9.035 8.986 0.049 RESID 130 (Q): N 120.221 120.221 117.611 2.610 RESID 130 (Q): HA 3.877 3.877 4.095 -0.218 RESID 130 (Q): CA 58.420 58.420 58.927 -0.507 RESID 130 (Q): CB 28.400 28.400 28.654 -0.254 RESID 130 (Q): H 8.914 8.914 8.499 0.415 RESID 131 (E): N 120.680 120.680 120.235 0.445 RESID 131 (E): HA 3.939 3.939 4.102 -0.163 RESID 131 (E): CA 61.210 61.210 59.038 2.172 RESID 131 (E): CB 28.170 28.170 29.387 -1.217 RESID 131 (E): H 8.871 8.871 7.595 1.276 RESID 132 (L): N 118.303 118.303 120.659 -2.356 RESID 132 (L): HA 4.362 4.362 4.055 0.307 RESID 132 (L): CA 56.116 56.116 58.410 -2.294 RESID 132 (L): CB 41.823 41.823 42.110 -0.287 RESID 132 (L): H 8.152 8.152 8.575 -0.423 RESID 133 (K): N 120.924 120.924 117.966 2.958 RESID 133 (K): HA 4.081 4.081 4.189 -0.108 RESID 133 (K): CA 59.580 59.580 58.711 0.869 RESID 133 (K): CB 32.472 32.472 32.617 -0.145 RESID 133 (K): H 7.631 7.631 7.742 -0.111 RESID 134 (D): N 118.256 118.256 117.104 1.152 RESID 134 (D): HA 4.669 4.669 4.635 0.034 RESID 134 (D): CA 55.151 55.151 55.436 -0.285 RESID 134 (D): CB 41.381 41.381 41.487 -0.106 RESID 134 (D): H 7.985 7.985 7.951 0.034 RESID 135 (G): N 109.383 109.383 105.930 3.453 RESID 135 (G): CA 46.563 46.563 45.056 1.507 RESID 135 (G): H 8.019 8.019 7.926 0.093 RESID 136 (V): N 117.112 117.112 117.255 -0.143 RESID 136 (V): HA 4.903 4.903 3.976 0.927 RESID 136 (V): CA 59.950 59.950 61.420 -1.470 RESID 136 (V): CB 35.885 35.885 33.367 2.518 RESID 136 (V): H 8.229 8.229 7.493 0.736 RESID 137 (I): N 121.971 121.971 122.465 -0.494 RESID 137 (I): HA 4.174 4.174 4.550 -0.376 RESID 137 (I): CA 58.560 58.560 60.310 -1.750 RESID 137 (I): CB 40.789 40.789 37.945 2.844 RESID 137 (I): H 8.975 8.975 8.049 0.926 RESID 138 (K): N 126.613 126.613 128.895 -2.282 RESID 138 (K): HA 4.924 4.924 4.936 -0.012 RESID 138 (K): CA 55.715 55.715 55.247 0.468 RESID 138 (K): CB 33.217 33.217 33.473 -0.256 RESID 138 (K): H 7.726 7.726 8.025 -0.299 RESID 139 (L): N 129.177 129.177 125.723 3.454 RESID 139 (L): HA 5.203 5.203 4.841 0.362 RESID 139 (L): CA 53.290 53.290 54.685 -1.395 RESID 139 (L): CB 44.760 44.760 43.536 1.224 RESID 139 (L): H 9.404 9.404 8.263 1.141 RESID 140 (R): N 128.243 128.243 118.809 9.434 RESID 140 (R): HA 5.262 5.262 4.732 0.530 RESID 140 (R): CA 53.685 53.685 55.790 -2.105 RESID 140 (R): CB 27.990 27.990 32.856 -4.866 RESID 140 (R): H 9.540 9.540 8.183 1.357 RESID 142 (V): N 129.670 129.670 125.621 4.049 RESID 142 (V): HA 3.547 3.547 3.676 -0.129 RESID 142 (V): CA 65.950 65.950 65.895 0.055 RESID 142 (V): CB 32.688 32.688 31.612 1.076 RESID 142 (V): H 8.336 8.336 8.095 0.241 RESID 143 (T): N 111.061 111.061 112.900 -1.839 RESID 143 (T): HA 4.157 4.157 4.161 -0.004 RESID 143 (T): CA 69.400 69.400 64.986 4.415 RESID 143 (T): CB 70.020 70.020 68.827 1.193 RESID 143 (T): H 8.248 8.248 8.346 -0.098 RESID 144 (S): N 115.158 115.158 117.213 -2.055 RESID 144 (S): HA 4.514 4.514 4.304 0.210 RESID 144 (S): CA 58.370 58.370 60.429 -2.059 RESID 144 (S): CB 64.500 64.500 63.465 1.035 RESID 144 (S): H 7.812 7.812 8.366 -0.554 RESID 145 (R): N 116.527 116.527 119.325 -2.798 RESID 145 (R): HA 3.826 3.826 4.506 -0.680 RESID 145 (R): CA 58.300 58.300 56.448 1.852 RESID 145 (R): CB 28.200 28.200 32.031 -3.830 RESID 145 (R): H 7.836 7.836 7.720 0.116 RESID 146 (E): N 119.889 119.889 114.567 5.322 RESID 146 (E): HA 4.269 4.269 4.283 -0.014 RESID 146 (E): CA 56.930 56.930 57.309 -0.379 RESID 146 (E): CB 31.638 31.638 30.904 0.735 RESID 146 (E): H 7.675 7.675 8.234 -0.559 RESID 147 (E): N 124.286 124.286 119.149 5.137 RESID 147 (E): HA 5.319 5.319 5.000 0.319 RESID 147 (E): CA 54.935 54.935 55.020 -0.085 RESID 147 (E): CB 33.740 33.740 33.459 0.281 RESID 147 (E): H 8.602 8.602 8.145 0.457 RESID 148 (V): N 120.587 120.587 119.370 1.217 RESID 148 (V): HA 4.534 4.534 4.313 0.221 RESID 148 (V): CA 59.660 59.660 60.884 -1.224 RESID 148 (V): CB 35.690 35.690 36.654 -0.964 RESID 148 (V): H 8.536 8.536 8.365 0.171 RESID 149 (D): N 125.031 125.031 124.272 0.759 RESID 149 (D): HA 5.154 5.154 4.889 0.265 RESID 149 (D): CA 53.913 53.913 53.668 0.245 RESID 149 (D): CB 40.781 40.781 42.057 -1.276 RESID 149 (D): H 8.411 8.411 8.291 0.120 RESID 150 (V): N 123.264 123.264 119.175 4.089 RESID 150 (V): HA 4.400 4.400 4.715 -0.315 RESID 150 (V): CA 59.640 59.640 59.065 0.575 RESID 150 (V): CB 35.025 35.025 36.022 -0.997 RESID 150 (V): H 9.061 9.061 8.906 0.155 RESID 151 (R): N 125.112 125.112 120.922 4.190 RESID 151 (R): HA 4.408 4.408 4.580 -0.172 RESID 151 (R): CA 57.110 57.110 54.967 2.143 RESID 151 (R): CB 29.890 29.890 30.003 -0.113 RESID 151 (R): H 9.048 9.048 8.590 0.458 RESID 152 (R): N 124.828 124.828 120.156 4.672 RESID 152 (R): HA 3.666 3.666 3.754 -0.088 RESID 152 (R): CA 60.030 60.030 60.398 -0.368 RESID 152 (R): CB 30.010 30.010 28.540 1.470 RESID 152 (R): H 8.582 8.582 8.671 -0.089 RESID 153 (E): N 116.730 116.730 118.285 -1.555 RESID 153 (E): HA 4.200 4.200 4.075 0.125 RESID 153 (E): CA 58.970 58.970 59.683 -0.713 RESID 153 (E): CB 28.580 28.580 29.568 -0.988 RESID 153 (E): H 9.924 9.924 8.372 1.552 RESID 154 (D): N 119.318 119.318 117.894 1.424 RESID 154 (D): HA 5.018 5.018 4.471 0.547 RESID 154 (D): CA 54.392 54.392 57.305 -2.913 RESID 154 (D): CB 42.290 42.290 40.227 2.063 RESID 154 (D): H 7.758 7.758 8.792 -1.034 RESID 155 (L): N 121.863 121.863 119.581 2.282 RESID 155 (L): HA 3.815 3.815 4.276 -0.461 RESID 155 (L): CA 59.170 59.170 58.024 1.146 RESID 155 (L): CB 42.628 42.628 41.672 0.955 RESID 155 (L): H 7.315 7.315 7.504 -0.189 RESID 156 (V): N 118.555 118.555 120.425 -1.870 RESID 156 (V): HA 3.255 3.255 3.621 -0.366 RESID 156 (V): CA 67.660 67.660 67.058 0.602 RESID 156 (V): CB 31.230 31.230 31.453 -0.223 RESID 156 (V): H 8.490 8.490 7.782 0.708 RESID 157 (E): N 118.568 118.568 119.694 -1.126 RESID 157 (E): HA 3.910 3.910 3.963 -0.053 RESID 157 (E): CA 59.420 59.420 60.113 -0.693 RESID 157 (E): H 8.138 8.138 8.202 -0.064 RESID 158 (E): N 118.484 118.484 119.129 -0.645 RESID 158 (E): HA 4.140 4.140 4.055 0.085 RESID 158 (E): CA 57.290 57.290 59.403 -2.113 RESID 158 (E): CB 29.474 29.474 29.481 -0.007 RESID 158 (E): H 8.138 8.138 7.776 0.362 RESID 159 (I): N 119.508 119.508 115.718 3.790 RESID 159 (I): HA 3.428 3.428 3.764 -0.336 RESID 159 (I): CA 65.890 65.890 64.820 1.070 RESID 159 (I): CB 30.000 30.000 37.427 -7.427 RESID 159 (I): H 8.482 8.482 7.788 0.694 RESID 160 (K): N 121.513 121.513 120.859 0.654 RESID 160 (K): HA 3.778 3.778 4.002 -0.224 RESID 160 (K): CA 60.850 60.850 59.553 1.297 RESID 160 (K): CB 32.250 32.250 32.207 0.043 RESID 160 (K): H 8.424 8.424 7.927 0.497 RESID 161 (R): N 118.966 118.966 118.063 0.903 RESID 161 (R): HA 4.069 4.069 4.033 0.036 RESID 161 (R): CA 59.330 59.330 59.261 0.069 RESID 161 (R): CB 30.892 30.892 30.230 0.662 RESID 161 (R): H 8.248 8.248 8.305 -0.057 RESID 162 (R): N 117.033 117.033 117.842 -0.809 RESID 162 (R): HA 4.242 4.242 4.126 0.116 RESID 162 (R): CA 58.058 58.058 58.384 -0.326 RESID 162 (R): CB 31.790 31.790 29.769 2.021 RESID 162 (R): H 7.811 7.811 7.900 -0.089 RESID 163 (T): N 108.588 108.588 112.948 -4.360 RESID 163 (T): HA 4.549 4.549 4.470 0.079 RESID 163 (T): CA 61.820 61.820 62.600 -0.780 RESID 163 (T): CB 70.020 70.020 68.811 1.208 RESID 163 (T): H 7.831 7.831 7.657 0.174 RESID 164 (G): N 110.640 110.640 110.528 0.112 RESID 164 (G): CA 45.713 45.713 45.361 0.352 RESID 164 (G): H 7.847 7.847 7.851 -0.004 RESID 165 (Q): N 120.993 120.993 120.622 0.371 RESID 165 (Q): HA 3.942 3.942 4.759 -0.817 RESID 165 (Q): CA 56.077 56.077 53.370 2.708 RESID 165 (Q): CB 29.569 29.569 29.357 0.212 RESID 165 (Q): H 8.141 8.141 8.145 -0.004 RESID 167 (L): N 122.540 122.540 119.350 3.190 RESID 167 (L): H 8.370 8.370 8.120 0.250 RESID 168 (S): N 116.635 116.635 114.699 1.936 RESID 168 (S): H 8.269 8.269 8.125 0.144 RESID 169 (I): N 122.767 122.767 122.008 0.759 RESID 169 (I): H 8.165 8.165 8.246 -0.081 N HA C CA CB H RESID 3 (R): -0.010 0.049 ----- -0.302 0.197 -0.317 RESID 4 (A): 0.685 0.068 ----- -0.167 -0.209 -0.392 RESID 5 (A): -0.510 -0.012 ----- -0.072 0.277 0.269 RESID 6 (L): 1.949 0.215 ----- 0.207 1.601 0.064 RESID 7 (E): -0.040 -0.042 ----- 0.041 -0.034 0.122 RESID 8 (E): 1.027 0.118 ----- 0.180 0.181 -0.146 RESID 9 (L): -0.652 0.212 ----- 0.024 -0.236 -0.313 RESID 10 (V): 1.788 -0.075 ----- 0.487 1.325 0.037 RESID 11 (K): 2.871 0.065 ----- -0.101 0.149 0.291 RESID 12 (L): 2.708 -0.014 ----- 0.746 0.369 0.510 RESID 13 (Q): 2.192 0.291 ----- -2.290 -2.048 0.390 RESID 14 (G): 1.872 ----- ----- 0.418 ----- -0.059 RESID 15 (E): 1.657 0.136 ----- -0.339 -0.067 -0.031 RESID 16 (R): 2.804 0.016 ----- -0.393 -1.017 0.420 RESID 17 (V): -0.371 -0.107 ----- -0.389 0.437 -0.417 RESID 18 (R): -0.130 -0.146 ----- 0.421 0.250 -0.179 RESID 19 (G): 0.060 ----- ----- 0.382 ----- 0.404 RESID 20 (L): 1.626 -0.209 ----- 0.547 0.621 -0.493 RESID 21 (K): -2.270 0.200 ----- 0.274 0.437 -0.230 RESID 22 (Q): 3.470 -0.124 ----- 0.368 -0.441 0.536 RESID 23 (Q): -0.910 -0.020 ----- -1.492 -0.688 0.024 RESID 24 (K): 2.389 -0.629 ----- 1.542 -4.914 -0.226 RESID 25 (A): -5.306 0.119 ----- -1.996 3.399 -0.343 RESID 26 (S): 1.513 -0.067 ----- 0.663 1.815 -0.255 RESID 27 (A): 2.787 -0.057 ----- 0.807 0.179 0.197 RESID 28 (E): -1.055 -0.034 ----- 0.039 -0.228 0.080 RESID 29 (L): 2.394 0.174 ----- -0.224 -0.146 -0.432 RESID 30 (I): -1.750 -0.166 ----- 0.840 0.270 -1.094 RESID 31 (E): -0.668 0.080 ----- -0.037 0.143 -0.034 RESID 32 (E): 0.250 0.178 ----- -0.202 0.208 -0.183 RESID 33 (E): 0.648 0.172 ----- -0.748 -1.526 -0.214 RESID 34 (V): 5.061 -0.013 ----- 0.427 0.651 1.102 RESID 35 (A): 1.422 0.188 ----- 0.217 -0.976 -0.149 RESID 36 (K): 0.228 -0.027 ----- 0.428 0.633 -0.153 RESID 37 (L): -0.283 -0.211 ----- 1.055 -0.064 0.123 RESID 38 (L): -0.446 0.146 ----- 0.114 -0.423 0.854 RESID 39 (K): 2.059 0.086 ----- 0.401 0.846 0.136 RESID 40 (L): -0.277 0.185 ----- -0.290 1.355 -0.190 RESID 41 (K): -0.488 -0.055 ----- 0.578 0.750 0.446 RESID 42 (A): -0.238 0.060 ----- -0.058 -0.549 0.269 RESID 43 (Q): -0.888 0.044 ----- -1.439 0.560 -0.299 RESID 44 (L): 5.289 0.038 ----- -1.112 0.744 -0.029 RESID 45 (G): 0.623 ----- ----- 0.889 ----- 0.121 RESID 46 (P): ----- -0.204 ----- 0.948 -0.526 ----- RESID 47 (D): 0.044 -0.164 ----- 0.940 -0.048 -0.006 RESID 48 (E): -0.273 -0.123 ----- -0.325 0.467 -0.144 RESID 49 (S): 1.110 0.100 ----- -0.260 -0.027 0.216 RESID 50 (K): -0.785 0.253 ----- -1.042 -2.446 0.375 RESID 51 (Q): -1.002 -0.061 ----- 1.422 1.535 0.142 RESID 52 (K): -0.078 -0.040 ----- 0.642 0.004 0.143 RESID 53 (F): 2.580 -0.073 ----- 1.788 1.281 1.198 RESID 54 (V): 0.904 -0.309 ----- 0.280 0.033 0.429 RESID 55 (L): -2.839 -0.165 ----- 0.072 0.103 -0.126 RESID 56 (K): 2.801 -0.268 ----- 0.251 -1.485 -0.079 RESID 57 (T): -2.495 -0.358 ----- -1.425 1.118 -0.518 RESID 59 (K): -1.845 -0.293 ----- -0.533 -0.457 -0.096 RESID 60 (A): -1.340 -0.279 ----- 0.198 -0.377 0.010 RESID 61 (L): -1.474 -0.308 ----- 0.961 -0.276 0.305 RESID 62 (E): -1.453 -0.184 ----- 1.058 -2.619 -0.258 RESID 64 (K): -0.804 0.166 ----- -0.801 -3.188 -0.502 RESID 65 (I): 4.062 -0.332 ----- 1.325 -0.513 -0.077 RESID 66 (R): 0.917 -0.208 ----- 0.413 1.005 -0.157 RESID 67 (T): 2.899 -0.165 ----- -0.231 -0.302 0.511 RESID 68 (T): -4.751 0.004 ----- -2.361 -0.022 -0.038 RESID 69 (E): 0.455 -0.083 ----- 1.087 1.187 0.376 RESID 70 (T): 3.146 -0.562 ----- 2.183 -0.664 0.081 RESID 71 (Q): -0.803 -0.198 ----- 0.546 1.982 -0.006 RESID 72 (V): 4.006 -0.208 ----- -0.606 0.006 0.045 RESID 73 (L): 7.365 0.127 ----- -0.638 -1.553 -0.259 RESID 74 (V): 7.106 0.371 ----- 2.107 -0.335 1.200 RESID 75 (A): 4.218 -0.008 ----- 0.186 1.194 0.642 RESID 76 (S): -4.940 -0.196 ----- 0.220 0.982 -0.447 RESID 77 (A): -5.738 -0.208 ----- 1.258 1.564 0.079 RESID 78 (Q): -2.753 0.245 ----- 0.633 0.504 -0.388 RESID 81 (L): ----- -0.068 ----- -7.066 -1.711 ----- RESID 82 (L): ----- 0.479 ----- ----- ----- ----- RESID 83 (E): ----- -0.003 ----- ----- ----- ----- RESID 85 (R): 0.377 -0.197 ----- 1.568 2.060 0.168 RESID 86 (L): -0.169 -0.096 ----- -0.281 -0.067 0.012 RESID 87 (K): 1.070 0.084 ----- -0.392 0.725 -0.171 RESID 88 (L): -0.555 0.203 ----- -0.263 -1.012 -0.173 RESID 89 (V): 0.471 -0.111 ----- 0.690 0.069 0.454 RESID 90 (S): -0.043 0.089 ----- -0.118 -0.208 -0.059 RESID 91 (E): ----- 0.064 ----- -0.067 0.646 ----- RESID 92 (L): -0.380 -0.180 ----- 0.199 -1.156 0.436 RESID 93 (Q): 1.654 0.208 ----- 0.106 -0.268 0.339 RESID 94 (D): 3.485 -0.046 ----- 0.843 -0.965 0.188 RESID 95 (A): -0.654 0.131 ----- -1.774 0.031 -0.392 RESID 96 (G): -1.657 ----- ----- 0.682 ----- 0.226 RESID 97 (I): 4.702 -0.068 ----- -0.281 -1.552 0.369 RESID 98 (K): 2.791 0.242 ----- 0.677 -0.469 -0.044 RESID 99 (A): 0.640 1.156 ----- -2.934 5.003 -0.454 RESID 100 (E): -2.426 0.249 ----- 0.027 2.653 0.257 RESID 101 (L): -3.314 0.251 ----- 0.910 -0.239 0.152 RESID 102 (L): -3.845 -0.581 ----- 4.604 -5.267 0.506 RESID 103 (Y): 2.537 -0.173 ----- -1.491 0.852 -0.918 RESID 104 (K): -2.584 -0.007 ----- 0.050 1.977 -0.130 RESID 110 (L): ----- -0.134 ----- ----- ----- ----- RESID 112 (Q): ----- -0.151 ----- ----- ----- ----- RESID 113 (L): 0.087 -0.178 ----- 0.526 -0.506 -0.409 RESID 114 (Q): 1.078 -0.008 ----- 0.023 -0.198 0.376 RESID 115 (Y): 0.642 0.033 ----- -0.515 -0.870 -0.311 RESID 116 (C): -2.221 -0.216 ----- 2.567 -0.463 -0.421 RESID 117 (E): 0.153 -0.153 ----- -0.072 0.034 -0.426 RESID 118 (E): 0.908 -0.142 ----- 0.621 -0.179 0.093 RESID 119 (A): -2.242 0.001 ----- 1.333 1.162 0.887 RESID 120 (G): -1.602 ----- ----- 0.254 ----- 0.081 RESID 121 (I): 0.549 -0.317 ----- 1.641 2.120 0.369 RESID 123 (L): -0.667 0.302 ----- -0.329 3.065 -1.460 RESID 124 (V): 1.607 -0.068 ----- -0.038 -1.016 0.775 RESID 125 (A): 7.038 0.256 ----- -1.994 -1.803 0.491 RESID 126 (I): -1.511 -0.233 ----- 1.159 3.723 0.829 RESID 127 (I): ----- 0.015 ----- 0.434 1.413 ----- RESID 129 (E): -1.865 0.144 ----- 0.390 0.701 0.049 RESID 130 (Q): 2.610 -0.218 ----- -0.507 -0.254 0.415 RESID 131 (E): 0.445 -0.163 ----- 2.172 -1.217 1.276 RESID 132 (L): -2.356 0.307 ----- -2.294 -0.287 -0.423 RESID 133 (K): 2.958 -0.108 ----- 0.869 -0.145 -0.111 RESID 134 (D): 1.152 0.034 ----- -0.285 -0.106 0.034 RESID 135 (G): 3.453 ----- ----- 1.507 ----- 0.093 RESID 136 (V): -0.143 0.927 ----- -1.470 2.518 0.736 RESID 137 (I): -0.494 -0.376 ----- -1.750 2.844 0.926 RESID 138 (K): -2.282 -0.012 ----- 0.468 -0.256 -0.299 RESID 139 (L): 3.454 0.362 ----- -1.395 1.224 1.141 RESID 140 (R): 9.434 0.530 ----- -2.105 -4.866 1.357 RESID 142 (V): 4.049 -0.129 ----- 0.055 1.076 0.241 RESID 143 (T): -1.839 -0.004 ----- 4.415 1.193 -0.098 RESID 144 (S): -2.055 0.210 ----- -2.059 1.035 -0.554 RESID 145 (R): -2.798 -0.680 ----- 1.852 -3.830 0.116 RESID 146 (E): 5.322 -0.014 ----- -0.379 0.735 -0.559 RESID 147 (E): 5.137 0.319 ----- -0.085 0.281 0.457 RESID 148 (V): 1.217 0.221 ----- -1.224 -0.964 0.171 RESID 149 (D): 0.759 0.265 ----- 0.245 -1.276 0.120 RESID 150 (V): 4.089 -0.315 ----- 0.575 -0.997 0.155 RESID 151 (R): 4.190 -0.172 ----- 2.143 -0.113 0.458 RESID 152 (R): 4.672 -0.088 ----- -0.368 1.470 -0.089 RESID 153 (E): -1.555 0.125 ----- -0.713 -0.988 1.552 RESID 154 (D): 1.424 0.547 ----- -2.913 2.063 -1.034 RESID 155 (L): 2.282 -0.461 ----- 1.146 0.955 -0.189 RESID 156 (V): -1.870 -0.366 ----- 0.602 -0.223 0.708 RESID 157 (E): -1.126 -0.053 ----- -0.693 ----- -0.064 RESID 158 (E): -0.645 0.085 ----- -2.113 -0.007 0.362 RESID 159 (I): 3.790 -0.336 ----- 1.070 -7.427 0.694 RESID 160 (K): 0.654 -0.224 ----- 1.297 0.043 0.497 RESID 161 (R): 0.903 0.036 ----- 0.069 0.662 -0.057 RESID 162 (R): -0.809 0.116 ----- -0.326 2.021 -0.089 RESID 163 (T): -4.360 0.079 ----- -0.780 1.208 0.174 RESID 164 (G): 0.112 ----- ----- 0.352 ----- -0.004 RESID 165 (Q): 0.371 -0.817 ----- 2.708 0.212 -0.004 RESID 167 (L): 3.190 ----- ----- ----- ----- 0.250 RESID 168 (S): 1.936 ----- ----- ----- ----- 0.144 RESID 169 (I): 0.759 ----- ----- ----- ----- -0.081 DATA CS_STAT_INFO N RMS: 2.634 ppm Count: 145 Average Difference: -0.634 +/- 2.565 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 157 Average Difference: 0.017 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.333 ppm Count: 146 Average Difference: -0.101 +/- 1.334 ppm DATA CS_STAT_INFO CB RMS: 1.607 ppm Count: 138 Average Difference: -0.039 +/- 1.613 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 145 Average Difference: -0.088 +/- 0.465 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.329 120.329 119.849 0.480 RESID 2 (E): HA 4.142 4.142 4.425 -0.283 RESID 2 (E): CA 59.070 59.070 56.513 2.557 RESID 2 (E): CB 29.500 29.500 30.492 -0.992 RESID 2 (E): H 8.498 8.498 8.422 0.076 RESID 3 (R): N 121.547 121.547 120.073 1.474 RESID 3 (R): HA 4.024 4.024 4.050 -0.026 RESID 3 (R): CA 59.240 59.240 59.187 0.053 RESID 3 (R): CB 29.950 29.950 29.795 0.155 RESID 3 (R): H 8.238 8.238 8.483 -0.245 RESID 4 (A): N 121.449 121.449 122.038 -0.589 RESID 4 (A): HA 4.203 4.203 4.139 0.064 RESID 4 (A): CA 55.039 55.039 54.824 0.215 RESID 4 (A): CB 17.910 17.910 17.983 -0.073 RESID 4 (A): H 8.068 8.068 8.445 -0.377 RESID 5 (A): N 121.000 121.000 121.516 -0.516 RESID 5 (A): HA 4.218 4.218 4.159 0.059 RESID 5 (A): CA 54.743 54.743 54.779 -0.035 RESID 5 (A): CB 18.410 18.410 18.219 0.191 RESID 5 (A): H 7.831 7.831 8.118 -0.287 RESID 6 (L): N 121.402 121.402 118.017 3.385 RESID 6 (L): HA 4.161 4.161 4.053 0.108 RESID 6 (L): CA 57.950 57.950 58.127 -0.177 RESID 6 (L): CB 42.041 42.041 41.357 0.684 RESID 6 (L): H 7.919 7.919 7.784 0.135 RESID 7 (E): N 119.203 119.203 119.754 -0.551 RESID 7 (E): HA 3.858 3.858 3.914 -0.056 RESID 7 (E): CA 60.230 60.230 60.175 0.055 RESID 7 (E): CB 29.540 29.540 29.444 0.096 RESID 7 (E): H 8.706 8.706 8.715 -0.009 RESID 8 (E): N 120.194 120.194 119.776 0.418 RESID 8 (E): HA 4.195 4.195 4.184 0.011 RESID 8 (E): CA 59.170 59.170 58.440 0.730 RESID 8 (E): CB 29.460 29.460 29.252 0.208 RESID 8 (E): H 7.761 7.761 7.762 -0.001 RESID 9 (L): N 120.526 120.526 121.318 -0.792 RESID 9 (L): HA 4.164 4.164 4.190 -0.026 RESID 9 (L): CA 58.120 58.120 57.845 0.275 RESID 9 (L): CB 41.788 41.788 42.041 -0.253 RESID 9 (L): H 7.913 7.913 7.793 0.120 RESID 10 (V): N 120.804 120.804 120.470 0.334 RESID 10 (V): HA 3.457 3.457 3.642 -0.185 RESID 10 (V): CA 67.030 67.030 65.686 1.344 RESID 10 (V): CB 32.047 32.047 31.493 0.554 RESID 10 (V): H 8.570 8.570 8.447 0.123 RESID 11 (K): N 123.175 123.175 120.771 2.404 RESID 11 (K): HA 4.044 4.044 3.988 0.056 RESID 11 (K): CA 59.870 59.870 60.419 -0.549 RESID 11 (K): CB 32.392 32.392 32.426 -0.034 RESID 11 (K): H 7.909 7.909 7.719 0.190 RESID 12 (L): N 120.772 120.772 116.190 4.582 RESID 12 (L): HA 4.106 4.106 4.178 -0.072 RESID 12 (L): CA 57.920 57.920 58.064 -0.144 RESID 12 (L): CB 41.837 41.837 41.213 0.624 RESID 12 (L): H 8.436 8.436 7.767 0.669 RESID 13 (Q): N 121.677 121.677 119.592 2.085 RESID 13 (Q): HA 4.334 4.334 4.167 0.167 RESID 13 (Q): CA 57.400 57.400 58.743 -1.343 RESID 13 (Q): CB 26.520 26.520 28.290 -1.770 RESID 13 (Q): H 8.710 8.710 7.846 0.864 RESID 14 (G): N 109.543 109.543 108.565 0.978 RESID 14 (G): CA 47.563 47.563 46.879 0.684 RESID 14 (G): H 8.714 8.714 8.668 0.046 RESID 15 (E): N 123.144 123.144 121.642 1.502 RESID 15 (E): HA 4.148 4.148 4.057 0.091 RESID 15 (E): CA 58.970 58.970 59.174 -0.204 RESID 15 (E): CB 29.460 29.460 29.658 -0.198 RESID 15 (E): H 7.913 7.913 7.905 0.008 RESID 16 (R): N 123.135 123.135 119.961 3.174 RESID 16 (R): HA 4.138 4.138 4.115 0.023 RESID 16 (R): CA 58.970 58.970 59.423 -0.453 RESID 16 (R): CB 29.400 29.400 30.236 -0.837 RESID 16 (R): H 8.104 8.104 7.737 0.367 RESID 17 (V): N 119.501 119.501 119.754 -0.253 RESID 17 (V): HA 3.413 3.413 3.511 -0.098 RESID 17 (V): CA 67.450 67.450 66.644 0.806 RESID 17 (V): CB 32.058 32.058 31.440 0.618 RESID 17 (V): H 8.192 8.192 8.097 0.095 RESID 18 (R): N 119.372 119.372 118.684 0.688 RESID 18 (R): HA 3.934 3.934 4.045 -0.111 RESID 18 (R): CA 60.060 60.060 59.777 0.283 RESID 18 (R): CB 30.272 30.272 29.785 0.486 RESID 18 (R): H 7.980 7.980 8.202 -0.222 RESID 19 (G): N 107.241 107.241 107.721 -0.480 RESID 19 (G): CA 47.362 47.362 46.894 0.468 RESID 19 (G): H 8.362 8.362 8.012 0.350 RESID 20 (L): N 122.627 122.627 121.063 1.564 RESID 20 (L): HA 4.049 4.049 4.393 -0.344 RESID 20 (L): CA 57.890 57.890 57.402 0.488 RESID 20 (L): CB 42.420 42.420 41.969 0.451 RESID 20 (L): H 8.049 8.049 8.427 -0.378 RESID 21 (K): N 118.255 118.255 120.340 -2.085 RESID 21 (K): HA 4.058 4.058 3.853 0.205 RESID 21 (K): CA 60.010 60.010 59.782 0.228 RESID 21 (K): CB 32.594 32.594 32.271 0.323 RESID 21 (K): H 8.123 8.123 8.514 -0.391 RESID 22 (Q): N 121.183 121.183 117.389 3.794 RESID 22 (Q): HA 4.087 4.087 4.149 -0.062 RESID 22 (Q): CA 58.760 58.760 58.280 0.480 RESID 22 (Q): CB 28.600 28.600 28.984 -0.384 RESID 22 (Q): H 8.234 8.234 7.752 0.482 RESID 23 (Q): N 116.219 116.219 118.343 -2.124 RESID 23 (Q): HA 4.263 4.263 4.265 -0.002 RESID 23 (Q): CA 55.678 55.678 57.425 -1.747 RESID 23 (Q): CB 29.270 29.270 29.646 -0.376 RESID 23 (Q): H 7.820 7.820 7.827 -0.007 RESID 24 (K): N 117.349 117.349 115.779 1.570 RESID 24 (K): HA 3.912 3.912 4.571 -0.659 RESID 24 (K): CA 57.030 57.030 55.523 1.507 RESID 24 (K): CB 28.850 28.850 33.386 -4.536 RESID 24 (K): H 7.884 7.884 8.217 -0.333 RESID 25 (A): N 119.909 119.909 123.700 -3.791 RESID 25 (A): HA 4.279 4.279 4.166 0.113 RESID 25 (A): CA 52.020 52.020 53.616 -1.596 RESID 25 (A): CB 21.320 21.320 18.284 3.036 RESID 25 (A): H 7.620 7.620 7.976 -0.356 RESID 26 (S): N 113.188 113.188 114.773 -1.585 RESID 26 (S): HA 4.244 4.244 4.244 -0.000 RESID 26 (S): CA 58.390 58.390 59.367 -0.978 RESID 26 (S): CB 63.830 63.830 63.057 0.773 RESID 26 (S): H 8.228 8.228 8.376 -0.148 RESID 27 (A): N 127.550 127.550 123.708 3.842 RESID 27 (A): HA 3.984 3.984 3.920 0.064 RESID 27 (A): CA 55.582 55.582 54.347 1.235 RESID 27 (A): CB 18.770 18.770 17.012 1.758 RESID 27 (A): H 8.769 8.769 8.458 0.311 RESID 28 (E): N 117.317 117.317 119.179 -1.862 RESID 28 (E): HA 4.074 4.074 4.279 -0.205 RESID 28 (E): CA 59.700 59.700 58.818 0.882 RESID 28 (E): CB 29.080 29.080 29.694 -0.614 RESID 28 (E): H 8.830 8.830 8.340 0.490 RESID 29 (L): N 122.971 122.971 119.941 3.030 RESID 29 (L): HA 4.311 4.311 4.254 0.057 RESID 29 (L): CA 57.570 57.570 57.849 -0.279 RESID 29 (L): CB 41.605 41.605 41.212 0.393 RESID 29 (L): H 7.401 7.401 8.116 -0.715 RESID 30 (I): N 118.784 118.784 119.543 -0.759 RESID 30 (I): HA 3.397 3.397 3.600 -0.203 RESID 30 (I): CA 66.310 66.310 65.237 1.073 RESID 30 (I): CB 37.823 37.823 37.658 0.165 RESID 30 (I): H 8.019 8.019 8.119 -0.100 RESID 31 (E): N 118.215 118.215 118.921 -0.706 RESID 31 (E): HA 3.968 3.968 3.924 0.044 RESID 31 (E): CA 59.840 59.840 59.635 0.205 RESID 31 (E): CB 29.440 29.440 28.933 0.507 RESID 31 (E): H 8.367 8.367 8.208 0.159 RESID 32 (E): N 120.284 120.284 120.762 -0.478 RESID 32 (E): HA 4.154 4.154 3.984 0.170 RESID 32 (E): CA 59.380 59.380 59.433 -0.053 RESID 32 (E): CB 29.840 29.840 29.533 0.307 RESID 32 (E): H 7.667 7.667 7.845 -0.178 RESID 33 (E): N 120.010 120.010 118.471 1.539 RESID 33 (E): HA 4.218 4.218 4.079 0.139 RESID 33 (E): CA 58.380 58.380 59.325 -0.945 RESID 33 (E): CB 28.180 28.180 29.564 -1.384 RESID 33 (E): H 8.156 8.156 8.365 -0.209 RESID 34 (V): N 125.322 125.322 120.531 4.791 RESID 34 (V): HA 3.642 3.642 3.575 0.067 RESID 34 (V): CA 66.850 66.850 66.700 0.150 RESID 34 (V): CB 31.840 31.840 31.575 0.265 RESID 34 (V): H 9.243 9.243 7.858 1.385 RESID 35 (A): N 123.214 123.214 122.199 1.015 RESID 35 (A): HA 4.098 4.098 3.996 0.102 RESID 35 (A): CA 55.742 55.742 55.456 0.286 RESID 35 (A): CB 17.250 17.250 18.198 -0.948 RESID 35 (A): H 8.160 8.160 8.056 0.104 RESID 36 (K): N 117.979 117.979 119.361 -1.382 RESID 36 (K): HA 3.995 3.995 4.001 -0.006 RESID 36 (K): CA 59.800 59.800 59.472 0.328 RESID 36 (K): CB 32.862 32.862 32.254 0.608 RESID 36 (K): H 7.607 7.607 7.685 -0.078 RESID 37 (L): N 120.957 120.957 121.197 -0.240 RESID 37 (L): HA 4.003 4.003 4.024 -0.021 RESID 37 (L): CA 58.510 58.510 58.150 0.360 RESID 37 (L): CB 42.030 42.030 41.926 0.104 RESID 37 (L): H 7.762 7.762 7.967 -0.205 RESID 38 (L): N 118.910 118.910 120.386 -1.476 RESID 38 (L): HA 3.976 3.976 3.903 0.073 RESID 38 (L): CA 58.270 58.270 58.387 -0.117 RESID 38 (L): CB 40.958 40.958 41.340 -0.382 RESID 38 (L): H 8.636 8.636 7.727 0.909 RESID 39 (K): N 120.804 120.804 118.899 1.905 RESID 39 (K): HA 4.080 4.080 3.952 0.128 RESID 39 (K): CA 59.451 59.451 59.528 -0.076 RESID 39 (K): CB 32.658 32.658 32.257 0.401 RESID 39 (K): H 7.864 7.864 7.849 0.015 RESID 40 (L): N 120.940 120.940 120.974 -0.034 RESID 40 (L): HA 4.110 4.110 4.348 -0.238 RESID 40 (L): CA 57.940 57.940 58.189 -0.249 RESID 40 (L): CB 43.086 43.086 41.942 1.144 RESID 40 (L): H 7.831 7.831 8.295 -0.464 RESID 41 (K): N 117.563 117.563 118.873 -1.310 RESID 41 (K): HA 3.850 3.850 3.941 -0.091 RESID 41 (K): CA 60.080 60.080 59.511 0.569 RESID 41 (K): CB 32.503 32.503 31.831 0.672 RESID 41 (K): H 8.493 8.493 8.248 0.245 RESID 42 (A): N 121.396 121.396 121.255 0.141 RESID 42 (A): HA 4.189 4.189 4.135 0.054 RESID 42 (A): CA 54.280 54.280 54.459 -0.179 RESID 42 (A): CB 17.900 17.900 18.004 -0.104 RESID 42 (A): H 7.918 7.918 7.681 0.237 RESID 43 (Q): N 116.883 116.883 117.936 -1.053 RESID 43 (Q): HA 4.136 4.136 4.062 0.074 RESID 43 (Q): CA 57.410 57.410 58.041 -0.631 RESID 43 (Q): CB 29.580 29.580 28.825 0.755 RESID 43 (Q): H 7.591 7.591 7.512 0.079 RESID 44 (L): N 119.828 119.828 118.231 1.597 RESID 44 (L): HA 4.208 4.208 3.973 0.235 RESID 44 (L): CA 56.077 56.077 56.741 -0.664 RESID 44 (L): CB 42.427 42.427 42.507 -0.080 RESID 44 (L): H 7.574 7.574 7.688 -0.114 RESID 45 (G): N 106.906 106.906 105.377 1.529 RESID 45 (G): CA 44.524 44.524 43.960 0.564 RESID 45 (G): H 7.687 7.687 7.607 0.080 RESID 46 (P): HA 4.447 4.447 4.452 -0.005 RESID 46 (P): CA 63.110 63.110 61.931 1.179 RESID 46 (P): CB 32.430 32.430 32.732 -0.302 RESID 47 (D): N 121.060 121.060 119.942 1.118 RESID 47 (D): HA 4.578 4.578 4.423 0.155 RESID 47 (D): CA 54.482 54.482 55.591 -1.109 RESID 47 (D): CB 41.003 41.003 40.799 0.204 RESID 47 (D): H 8.446 8.446 8.425 0.021 RESID 48 (E): N 123.347 123.347 122.979 0.368 RESID 48 (E): HA 4.244 4.244 4.414 -0.170 RESID 48 (E): CA 56.930 56.930 56.874 0.056 RESID 48 (E): CB 30.547 30.547 30.407 0.140 RESID 48 (E): H 8.577 8.577 8.169 0.408 RESID 49 (S): N 116.751 116.751 116.091 0.660 RESID 49 (S): HA 4.349 4.349 4.419 -0.070 RESID 49 (S): CA 59.380 59.380 59.218 0.162 RESID 49 (S): CB 63.460 63.460 63.678 -0.218 RESID 49 (S): H 8.399 8.399 8.394 0.005 RESID 50 (K): N 121.935 121.935 120.777 1.158 RESID 50 (K): HA 4.441 4.441 4.284 0.157 RESID 50 (K): CA 56.520 56.520 56.544 -0.024 RESID 50 (K): CB 30.455 30.455 33.214 -2.759 RESID 50 (K): H 8.058 8.058 8.168 -0.110 RESID 51 (Q): N 122.155 122.155 118.629 3.526 RESID 51 (Q): HA 4.203 4.203 4.461 -0.258 RESID 51 (Q): CA 57.209 57.209 55.410 1.799 RESID 51 (Q): CB 30.788 30.788 29.228 1.560 RESID 51 (Q): H 8.273 8.273 8.405 -0.132 RESID 52 (K): N 122.761 122.761 118.370 4.391 RESID 52 (K): HA 4.315 4.315 4.491 -0.176 RESID 52 (K): CA 56.480 56.480 54.855 1.625 RESID 52 (K): CB 32.922 32.922 33.904 -0.982 RESID 52 (K): H 8.251 8.251 8.205 0.046 RESID 53 (F): N 121.326 121.326 118.535 2.791 RESID 53 (F): HA 4.644 4.644 4.390 0.254 RESID 53 (F): CA 57.640 57.640 59.871 -2.231 RESID 53 (F): CB 39.588 39.588 39.135 0.453 RESID 53 (F): H 8.153 8.153 8.435 -0.282 RESID 54 (V): N 122.941 122.941 121.084 1.857 RESID 54 (V): HA 4.043 4.043 4.000 0.043 RESID 54 (V): CA 61.980 61.980 63.508 -1.528 RESID 54 (V): CB 33.181 33.181 31.561 1.620 RESID 54 (V): H 7.960 7.960 7.695 0.265 RESID 55 (L): N 126.751 126.751 130.070 -3.319 RESID 55 (L): HA 4.313 4.313 4.559 -0.246 RESID 55 (L): CA 55.060 55.060 54.187 0.873 RESID 55 (L): CB 42.315 42.315 44.031 -1.716 RESID 55 (L): H 8.226 8.226 8.124 0.102 RESID 56 (K): N 123.614 123.614 121.240 2.374 RESID 56 (K): HA 4.372 4.372 4.162 0.210 RESID 56 (K): CA 55.912 55.912 56.762 -0.850 RESID 56 (K): CB 33.191 33.191 32.097 1.094 RESID 56 (K): H 8.320 8.320 8.500 -0.180 RESID 57 (T): N 115.794 115.794 117.376 -1.582 RESID 57 (T): HA 4.349 4.349 4.661 -0.312 RESID 57 (T): CA 58.960 58.960 59.898 -0.938 RESID 57 (T): CB 70.740 70.740 68.981 1.759 RESID 57 (T): H 7.892 7.892 8.056 -0.164 RESID 59 (K): N 121.755 121.755 122.285 -0.530 RESID 59 (K): HA 4.227 4.227 4.460 -0.233 RESID 59 (K): CA 56.520 56.520 55.057 1.463 RESID 59 (K): CB 33.094 33.094 33.233 -0.139 RESID 59 (K): H 8.300 8.300 7.746 0.554 RESID 60 (A): N 125.263 125.263 120.459 4.804 RESID 60 (A): HA 4.278 4.278 4.066 0.212 RESID 60 (A): CA 52.864 52.864 52.646 0.218 RESID 60 (A): CB 18.980 18.980 17.817 1.163 RESID 60 (A): H 8.290 8.290 8.344 -0.054 RESID 61 (L): N 121.255 121.255 119.797 1.458 RESID 61 (L): HA 4.280 4.280 4.109 0.171 RESID 61 (L): CA 55.585 55.585 55.118 0.467 RESID 61 (L): CB 42.245 42.245 42.696 -0.451 RESID 61 (L): H 8.144 8.144 7.702 0.442 RESID 62 (E): N 121.401 121.401 119.256 2.145 RESID 62 (E): HA 4.276 4.276 4.100 0.176 RESID 62 (E): CA 56.930 56.930 57.181 -0.251 RESID 62 (E): CB 30.235 30.235 29.425 0.810 RESID 62 (E): H 8.266 8.266 8.562 -0.296 RESID 64 (K): N 120.575 120.575 119.392 1.183 RESID 64 (K): HA 4.244 4.244 4.539 -0.295 RESID 64 (K): CA 56.085 56.085 56.087 -0.001 RESID 64 (K): CB 29.470 29.470 33.458 -3.988 RESID 64 (K): H 8.106 8.106 7.905 0.201 RESID 65 (I): N 122.492 122.492 122.432 0.060 RESID 65 (I): HA 4.140 4.140 4.222 -0.082 RESID 65 (I): CA 61.180 61.180 61.545 -0.365 RESID 65 (I): CB 38.550 38.550 39.310 -0.760 RESID 65 (I): H 8.135 8.135 8.344 -0.209 RESID 66 (R): N 125.714 125.714 123.019 2.695 RESID 66 (R): HA 4.468 4.468 4.577 -0.109 RESID 66 (R): CA 56.067 56.067 55.829 0.238 RESID 66 (R): CB 31.026 31.026 30.593 0.433 RESID 66 (R): H 8.402 8.402 8.153 0.249 RESID 67 (T): N 115.622 115.622 118.243 -2.621 RESID 67 (T): HA 4.445 4.445 4.468 -0.023 RESID 67 (T): CA 61.650 61.650 62.670 -1.020 RESID 67 (T): CB 69.620 69.620 69.377 0.243 RESID 67 (T): H 8.281 8.281 8.498 -0.217 RESID 68 (T): N 116.774 116.774 120.176 -3.402 RESID 68 (T): HA 4.503 4.503 4.450 0.053 RESID 68 (T): CA 61.050 61.050 62.361 -1.311 RESID 68 (T): CB 69.210 69.210 69.585 -0.375 RESID 68 (T): H 8.076 8.076 8.054 0.022 RESID 69 (E): N 124.048 124.048 122.038 2.010 RESID 69 (E): HA 4.376 4.376 4.518 -0.142 RESID 69 (E): CA 56.400 56.400 55.986 0.414 RESID 69 (E): CB 30.618 30.618 29.439 1.179 RESID 69 (E): H 8.515 8.515 8.091 0.424 RESID 70 (T): N 118.988 118.988 115.551 3.437 RESID 70 (T): HA 3.741 3.741 4.164 -0.423 RESID 70 (T): CA 64.680 64.680 63.745 0.935 RESID 70 (T): CB 68.770 68.770 69.505 -0.735 RESID 70 (T): H 8.259 8.259 7.628 0.631 RESID 71 (Q): N 125.858 125.858 125.590 0.268 RESID 71 (Q): HA 4.294 4.294 4.412 -0.118 RESID 71 (Q): CA 57.400 57.400 55.337 2.063 RESID 71 (Q): CB 32.071 32.071 28.949 3.122 RESID 71 (Q): H 8.795 8.795 8.698 0.097 RESID 72 (V): N 113.505 113.505 119.268 -5.763 RESID 72 (V): HA 4.898 4.898 5.295 -0.397 RESID 72 (V): CA 58.620 58.620 61.054 -2.434 RESID 72 (V): CB 35.404 35.404 36.208 -0.804 RESID 72 (V): H 7.325 7.325 7.491 -0.166 RESID 73 (L): N 128.725 128.725 123.298 5.427 RESID 73 (L): HA 5.092 5.092 4.740 0.352 RESID 73 (L): CA 52.740 52.740 54.955 -2.215 RESID 73 (L): CB 45.081 45.081 47.411 -2.330 RESID 73 (L): H 8.170 8.170 8.914 -0.744 RESID 74 (V): N 127.634 127.634 122.427 5.207 RESID 74 (V): HA 4.766 4.766 4.171 0.595 RESID 74 (V): CA 62.090 62.090 60.867 1.223 RESID 74 (V): CB 31.690 31.690 34.346 -2.656 RESID 74 (V): H 8.913 8.913 8.225 0.688 RESID 75 (A): N 132.602 132.602 131.047 1.555 RESID 75 (A): HA 4.807 4.807 4.812 -0.005 RESID 75 (A): CA 50.900 50.900 50.390 0.510 RESID 75 (A): CB 23.920 23.920 21.079 2.841 RESID 75 (A): H 9.421 9.421 8.901 0.520 RESID 76 (S): N 111.274 111.274 119.713 -8.439 RESID 76 (S): HA 4.951 4.951 4.789 0.162 RESID 76 (S): CA 56.940 56.940 56.184 0.755 RESID 76 (S): CB 65.960 65.960 64.327 1.633 RESID 76 (S): H 8.106 8.106 8.712 -0.606 RESID 77 (A): N 125.393 125.393 128.278 -2.885 RESID 77 (A): HA 4.461 4.461 4.506 -0.045 RESID 77 (A): CA 52.754 52.754 52.323 0.431 RESID 77 (A): CB 19.740 19.740 19.686 0.055 RESID 77 (A): H 9.004 9.004 8.583 0.421 RESID 78 (Q): N 116.290 116.290 118.338 -2.048 RESID 78 (Q): HA 4.443 4.443 4.243 0.200 RESID 78 (Q): CA 56.630 56.630 55.479 1.151 RESID 78 (Q): CB 30.553 30.553 29.366 1.187 RESID 78 (Q): H 7.985 7.985 8.316 -0.331 RESID 81 (L): HA 4.563 4.563 4.435 0.128 RESID 81 (L): CA 47.000 47.000 55.212 -8.212 RESID 81 (L): CB 41.021 41.021 40.921 0.100 RESID 82 (L): HA 4.798 4.798 4.378 0.420 RESID 83 (E): HA 3.906 3.906 4.019 -0.113 RESID 85 (R): N 119.948 119.948 119.835 0.113 RESID 85 (R): HA 3.871 3.871 4.019 -0.148 RESID 85 (R): CA 60.680 60.680 59.754 0.926 RESID 85 (R): CB 31.921 31.921 29.977 1.944 RESID 85 (R): H 8.229 8.229 7.979 0.250 RESID 86 (L): N 120.227 120.227 119.735 0.492 RESID 86 (L): HA 3.826 3.826 3.990 -0.164 RESID 86 (L): CA 58.190 58.190 58.191 -0.001 RESID 86 (L): CB 41.588 41.588 41.864 -0.276 RESID 86 (L): H 8.459 8.459 8.579 -0.120 RESID 87 (K): N 120.470 120.470 119.888 0.582 RESID 87 (K): HA 4.021 4.021 4.045 -0.024 RESID 87 (K): CA 59.380 59.380 59.139 0.241 RESID 87 (K): CB 32.898 32.898 32.139 0.759 RESID 87 (K): H 7.945 7.945 7.729 0.216 RESID 88 (L): N 119.799 119.799 120.716 -0.917 RESID 88 (L): HA 4.207 4.207 4.027 0.180 RESID 88 (L): CA 57.680 57.680 58.614 -0.934 RESID 88 (L): CB 41.225 41.225 42.126 -0.901 RESID 88 (L): H 7.547 7.547 7.815 -0.268 RESID 89 (V): N 118.828 118.828 118.339 0.489 RESID 89 (V): HA 3.318 3.318 3.529 -0.211 RESID 89 (V): CA 67.750 67.750 66.772 0.978 RESID 89 (V): CB 31.378 31.378 31.755 -0.377 RESID 89 (V): H 8.347 8.347 8.481 -0.134 RESID 90 (S): N 114.835 114.835 116.140 -1.305 RESID 90 (S): HA 4.207 4.207 4.110 0.097 RESID 90 (S): CA 62.000 62.000 62.408 -0.408 RESID 90 (S): CB 62.770 62.770 62.721 0.049 RESID 90 (S): H 7.942 7.942 7.757 0.185 RESID 91 (E): HA 4.043 4.043 4.034 0.009 RESID 91 (E): CA 59.440 59.440 59.728 -0.288 RESID 91 (E): CB 30.234 30.234 29.782 0.452 RESID 92 (L): N 119.720 119.720 119.617 0.103 RESID 92 (L): HA 3.948 3.948 3.938 0.010 RESID 92 (L): CA 58.120 58.120 58.010 0.110 RESID 92 (L): CB 40.576 40.576 41.869 -1.293 RESID 92 (L): H 8.379 8.379 8.239 0.140 RESID 93 (Q): N 120.938 120.938 120.586 0.352 RESID 93 (Q): HA 4.553 4.553 4.480 0.073 RESID 93 (Q): CA 59.050 59.050 59.191 -0.141 RESID 93 (Q): CB 27.980 27.980 28.674 -0.694 RESID 93 (Q): H 8.751 8.751 8.591 0.160 RESID 94 (D): N 122.442 122.442 119.796 2.646 RESID 94 (D): HA 4.459 4.459 4.505 -0.046 RESID 94 (D): CA 57.100 57.100 56.397 0.703 RESID 94 (D): CB 40.261 40.261 40.706 -0.445 RESID 94 (D): H 8.470 8.470 8.343 0.127 RESID 95 (A): N 120.437 120.437 120.827 -0.390 RESID 95 (A): HA 4.512 4.512 4.355 0.157 RESID 95 (A): CA 51.745 51.745 53.468 -1.723 RESID 95 (A): CB 20.020 20.020 19.476 0.544 RESID 95 (A): H 7.340 7.340 8.051 -0.711 RESID 96 (G): N 106.865 106.865 106.117 0.748 RESID 96 (G): CA 45.290 45.290 44.976 0.314 RESID 96 (G): H 7.987 7.987 7.552 0.435 RESID 97 (I): N 122.489 122.489 115.193 7.296 RESID 97 (I): HA 4.254 4.254 4.481 -0.227 RESID 97 (I): CA 58.650 58.650 58.576 0.074 RESID 97 (I): CB 37.973 37.973 40.861 -2.888 RESID 97 (I): H 8.062 8.062 8.221 -0.159 RESID 98 (K): N 127.459 127.459 123.090 4.369 RESID 98 (K): HA 4.507 4.507 4.269 0.238 RESID 98 (K): CA 55.921 55.921 56.836 -0.915 RESID 98 (K): CB 31.434 31.434 31.575 -0.141 RESID 98 (K): H 8.574 8.574 8.418 0.156 RESID 99 (A): N 130.423 130.423 128.656 1.767 RESID 99 (A): HA 5.764 5.764 4.664 1.100 RESID 99 (A): CA 49.211 49.211 50.857 -1.646 RESID 99 (A): CB 24.870 24.870 21.336 3.534 RESID 99 (A): H 7.813 7.813 8.343 -0.530 RESID 100 (E): N 118.988 118.988 117.023 1.965 RESID 100 (E): HA 4.835 4.835 4.712 0.123 RESID 100 (E): CA 54.706 54.706 55.179 -0.473 RESID 100 (E): CB 35.921 35.921 34.365 1.556 RESID 100 (E): H 8.226 8.226 7.924 0.302 RESID 101 (L): N 120.024 120.024 121.145 -1.121 RESID 101 (L): HA 4.714 4.714 4.463 0.251 RESID 101 (L): CA 54.760 54.760 54.411 0.349 RESID 101 (L): CB 44.084 44.084 44.470 -0.386 RESID 101 (L): H 8.478 8.478 8.434 0.044 RESID 102 (L): N 118.623 118.623 124.536 -5.913 RESID 102 (L): HA 4.034 4.034 4.363 -0.329 RESID 102 (L): CA 58.460 58.460 55.315 3.145 RESID 102 (L): CB 41.225 41.225 45.102 -3.877 RESID 102 (L): H 8.763 8.763 8.408 0.355 RESID 103 (Y): N 115.970 115.970 112.628 3.342 RESID 103 (Y): HA 4.582 4.582 4.110 0.472 RESID 103 (Y): CA 55.973 55.973 58.286 -2.313 RESID 103 (Y): CB 38.732 38.732 35.491 3.241 RESID 103 (Y): H 7.378 7.378 7.916 -0.538 RESID 104 (K): N 120.577 120.577 121.376 -0.799 RESID 104 (K): HA 4.139 4.139 4.076 0.063 RESID 104 (K): CA 56.480 56.480 57.188 -0.708 RESID 104 (K): CB 32.922 32.922 31.065 1.857 RESID 104 (K): H 7.906 7.906 8.224 -0.318 RESID 110 (L): HA 4.029 4.029 4.052 -0.023 RESID 112 (Q): HA 3.999 3.999 4.143 -0.144 RESID 113 (L): N 120.147 120.147 120.332 -0.185 RESID 113 (L): HA 3.983 3.983 4.241 -0.258 RESID 113 (L): CA 58.420 58.420 57.551 0.869 RESID 113 (L): CB 40.593 40.593 41.132 -0.539 RESID 113 (L): H 8.365 8.365 7.692 0.673 RESID 114 (Q): N 119.995 119.995 118.864 1.131 RESID 114 (Q): HA 4.037 4.037 3.973 0.064 RESID 114 (Q): CA 58.970 58.970 59.655 -0.685 RESID 114 (Q): CB 28.190 28.190 28.546 -0.356 RESID 114 (Q): H 8.126 8.126 8.079 0.047 RESID 115 (Y): N 120.358 120.358 119.707 0.651 RESID 115 (Y): HA 4.295 4.295 4.256 0.039 RESID 115 (Y): CA 61.030 61.030 61.606 -0.576 RESID 115 (Y): CB 37.769 37.769 38.743 -0.974 RESID 115 (Y): H 7.819 7.819 7.951 -0.132 RESID 116 (C): N 116.264 116.264 118.752 -2.488 RESID 116 (C): HA 3.816 3.816 4.107 -0.291 RESID 116 (C): CA 64.230 64.230 61.464 2.766 RESID 116 (C): CB 27.320 27.320 26.925 0.395 RESID 116 (C): H 7.710 7.710 8.061 -0.351 RESID 117 (E): N 119.526 119.526 119.508 0.018 RESID 117 (E): HA 3.848 3.848 4.056 -0.208 RESID 117 (E): CA 59.150 59.150 59.396 -0.246 RESID 117 (E): CB 29.700 29.700 29.635 0.065 RESID 117 (E): H 7.912 7.912 8.426 -0.514 RESID 118 (E): N 119.875 119.875 118.425 1.450 RESID 118 (E): HA 3.969 3.969 4.154 -0.185 RESID 118 (E): CA 58.780 58.780 58.114 0.666 RESID 118 (E): CB 29.810 29.810 29.947 -0.137 RESID 118 (E): H 7.988 7.988 7.824 0.164 RESID 119 (A): N 119.118 119.118 121.617 -2.499 RESID 119 (A): HA 4.166 4.166 4.228 -0.062 RESID 119 (A): CA 52.654 52.654 51.343 1.311 RESID 119 (A): CB 19.080 19.080 18.313 0.767 RESID 119 (A): H 8.137 8.137 7.420 0.717 RESID 120 (G): N 106.604 106.604 108.399 -1.795 RESID 120 (G): CA 46.377 46.377 46.227 0.150 RESID 120 (G): H 7.550 7.550 7.510 0.040 RESID 121 (I): N 124.026 124.026 123.241 0.785 RESID 121 (I): HA 4.011 4.011 4.279 -0.268 RESID 121 (I): CA 63.050 63.050 61.424 1.626 RESID 121 (I): CB 40.051 40.051 38.268 1.783 RESID 121 (I): H 7.918 7.918 7.712 0.206 RESID 123 (L): N 119.541 119.541 122.100 -2.559 RESID 123 (L): HA 5.503 5.503 4.743 0.760 RESID 123 (L): CA 53.686 53.686 54.413 -0.728 RESID 123 (L): CB 47.057 47.057 41.335 5.722 RESID 123 (L): H 6.973 6.973 8.592 -1.619 RESID 124 (V): N 119.580 119.580 120.270 -0.690 RESID 124 (V): HA 5.036 5.036 5.027 0.009 RESID 124 (V): CA 59.580 59.580 60.075 -0.495 RESID 124 (V): CB 35.257 35.257 34.832 0.425 RESID 124 (V): H 8.823 8.823 7.892 0.931 RESID 125 (A): N 130.810 130.810 127.795 3.015 RESID 125 (A): HA 5.156 5.156 5.200 -0.044 RESID 125 (A): CA 49.195 49.195 49.969 -0.774 RESID 125 (A): CB 20.060 20.060 21.022 -0.962 RESID 125 (A): H 9.083 9.083 8.900 0.183 RESID 126 (I): N 124.925 124.925 126.754 -1.829 RESID 126 (I): HA 4.503 4.503 5.149 -0.646 RESID 126 (I): CA 60.960 60.960 60.319 0.641 RESID 126 (I): CB 39.805 39.805 39.377 0.429 RESID 126 (I): H 9.564 9.564 8.681 0.883 RESID 127 (I): HA 4.643 4.643 4.482 0.161 RESID 127 (I): CA 59.440 59.440 59.894 -0.454 RESID 127 (I): CB 41.002 41.002 39.907 1.095 RESID 129 (E): N 121.547 121.547 117.687 3.860 RESID 129 (E): HA 3.948 3.948 4.307 -0.359 RESID 129 (E): CA 60.400 60.400 56.935 3.465 RESID 129 (E): CB 30.302 30.302 29.957 0.345 RESID 129 (E): H 9.035 9.035 8.018 1.017 RESID 130 (Q): N 120.221 120.221 120.341 -0.120 RESID 130 (Q): HA 3.877 3.877 4.084 -0.207 RESID 130 (Q): CA 58.420 58.420 59.531 -1.111 RESID 130 (Q): CB 28.400 28.400 29.196 -0.796 RESID 130 (Q): H 8.914 8.914 8.524 0.390 RESID 131 (E): N 120.680 120.680 118.948 1.732 RESID 131 (E): HA 3.939 3.939 4.141 -0.202 RESID 131 (E): CA 61.210 61.210 58.929 2.281 RESID 131 (E): CB 28.170 28.170 28.869 -0.699 RESID 131 (E): H 8.871 8.871 8.386 0.485 RESID 132 (L): N 118.303 118.303 120.140 -1.837 RESID 132 (L): HA 4.362 4.362 4.218 0.144 RESID 132 (L): CA 56.116 56.116 57.234 -1.118 RESID 132 (L): CB 41.823 41.823 41.303 0.520 RESID 132 (L): H 8.152 8.152 8.213 -0.061 RESID 133 (K): N 120.924 120.924 118.240 2.684 RESID 133 (K): HA 4.081 4.081 4.005 0.076 RESID 133 (K): CA 59.580 59.580 58.679 0.901 RESID 133 (K): CB 32.472 32.472 32.354 0.118 RESID 133 (K): H 7.631 7.631 7.448 0.183 RESID 134 (D): N 118.256 118.256 116.103 2.153 RESID 134 (D): HA 4.669 4.669 4.615 0.054 RESID 134 (D): CA 55.151 55.151 55.132 0.019 RESID 134 (D): CB 41.381 41.381 41.507 -0.126 RESID 134 (D): H 7.985 7.985 7.902 0.083 RESID 135 (G): N 109.383 109.383 106.399 2.984 RESID 135 (G): CA 46.563 46.563 45.098 1.465 RESID 135 (G): H 8.019 8.019 7.662 0.357 RESID 136 (V): N 117.112 117.112 122.200 -5.088 RESID 136 (V): HA 4.903 4.903 3.930 0.973 RESID 136 (V): CA 59.950 59.950 63.457 -3.507 RESID 136 (V): CB 35.885 35.885 32.893 2.992 RESID 136 (V): H 8.229 8.229 8.343 -0.114 RESID 137 (I): N 121.971 121.971 123.597 -1.626 RESID 137 (I): HA 4.174 4.174 4.338 -0.164 RESID 137 (I): CA 58.560 58.560 59.817 -1.257 RESID 137 (I): CB 40.789 40.789 39.779 1.010 RESID 137 (I): H 8.975 8.975 8.450 0.525 RESID 138 (K): N 126.613 126.613 126.217 0.396 RESID 138 (K): HA 4.924 4.924 5.187 -0.263 RESID 138 (K): CA 55.715 55.715 55.001 0.714 RESID 138 (K): CB 33.217 33.217 35.316 -2.099 RESID 138 (K): H 7.726 7.726 8.445 -0.719 RESID 139 (L): N 129.177 129.177 122.437 6.740 RESID 139 (L): HA 5.203 5.203 5.363 -0.160 RESID 139 (L): CA 53.290 53.290 52.670 0.620 RESID 139 (L): CB 44.760 44.760 46.568 -1.808 RESID 139 (L): H 9.404 9.404 8.873 0.531 RESID 140 (R): N 128.243 128.243 119.634 8.609 RESID 140 (R): HA 5.262 5.262 4.791 0.471 RESID 140 (R): CA 53.685 53.685 55.913 -2.228 RESID 140 (R): CB 27.990 27.990 33.520 -5.530 RESID 140 (R): H 9.540 9.540 8.195 1.345 RESID 142 (V): N 129.670 129.670 123.865 5.805 RESID 142 (V): HA 3.547 3.547 3.676 -0.129 RESID 142 (V): CA 65.950 65.950 66.235 -0.285 RESID 142 (V): CB 32.688 32.688 31.529 1.159 RESID 142 (V): H 8.336 8.336 8.095 0.241 RESID 143 (T): N 111.061 111.061 114.966 -3.905 RESID 143 (T): HA 4.157 4.157 4.067 0.090 RESID 143 (T): CA 69.400 69.400 64.955 4.445 RESID 143 (T): CB 70.020 70.020 68.825 1.195 RESID 143 (T): H 8.248 8.248 8.409 -0.161 RESID 144 (S): N 115.158 115.158 116.134 -0.976 RESID 144 (S): HA 4.514 4.514 4.412 0.102 RESID 144 (S): CA 58.370 58.370 60.396 -2.026 RESID 144 (S): CB 64.500 64.500 63.347 1.153 RESID 144 (S): H 7.812 7.812 8.066 -0.254 RESID 145 (R): N 116.527 116.527 120.094 -3.567 RESID 145 (R): HA 3.826 3.826 4.520 -0.694 RESID 145 (R): CA 58.300 58.300 56.248 2.052 RESID 145 (R): CB 28.200 28.200 32.051 -3.851 RESID 145 (R): H 7.836 7.836 7.932 -0.096 RESID 146 (E): N 119.889 119.889 116.196 3.693 RESID 146 (E): HA 4.269 4.269 4.387 -0.118 RESID 146 (E): CA 56.930 56.930 57.089 -0.159 RESID 146 (E): CB 31.638 31.638 31.697 -0.059 RESID 146 (E): H 7.675 7.675 8.339 -0.664 RESID 147 (E): N 124.286 124.286 119.420 4.866 RESID 147 (E): HA 5.319 5.319 4.951 0.368 RESID 147 (E): CA 54.935 54.935 55.049 -0.114 RESID 147 (E): CB 33.740 33.740 33.658 0.082 RESID 147 (E): H 8.602 8.602 8.141 0.461 RESID 148 (V): N 120.587 120.587 120.602 -0.015 RESID 148 (V): HA 4.534 4.534 4.450 0.084 RESID 148 (V): CA 59.660 59.660 58.831 0.829 RESID 148 (V): CB 35.690 35.690 35.780 -0.090 RESID 148 (V): H 8.536 8.536 8.132 0.404 RESID 149 (D): N 125.031 125.031 124.856 0.175 RESID 149 (D): HA 5.154 5.154 4.916 0.238 RESID 149 (D): CA 53.913 53.913 52.777 1.136 RESID 149 (D): CB 40.781 40.781 42.648 -1.867 RESID 149 (D): H 8.411 8.411 8.269 0.142 RESID 150 (V): N 123.264 123.264 117.568 5.696 RESID 150 (V): HA 4.400 4.400 4.644 -0.244 RESID 150 (V): CA 59.640 59.640 59.086 0.554 RESID 150 (V): CB 35.025 35.025 35.236 -0.211 RESID 150 (V): H 9.061 9.061 8.945 0.116 RESID 151 (R): N 125.112 125.112 120.997 4.115 RESID 151 (R): HA 4.408 4.408 4.636 -0.228 RESID 151 (R): CA 57.110 57.110 55.267 1.843 RESID 151 (R): CB 29.890 29.890 30.636 -0.746 RESID 151 (R): H 9.048 9.048 8.579 0.469 RESID 152 (R): N 124.828 124.828 118.436 6.392 RESID 152 (R): HA 3.666 3.666 3.840 -0.174 RESID 152 (R): CA 60.030 60.030 59.659 0.371 RESID 152 (R): CB 30.010 30.010 28.333 1.677 RESID 152 (R): H 8.582 8.582 8.771 -0.189 RESID 153 (E): N 116.730 116.730 119.054 -2.324 RESID 153 (E): HA 4.200 4.200 4.056 0.144 RESID 153 (E): CA 58.970 58.970 59.446 -0.476 RESID 153 (E): CB 28.580 28.580 29.440 -0.860 RESID 153 (E): H 9.924 9.924 8.064 1.860 RESID 154 (D): N 119.318 119.318 118.057 1.261 RESID 154 (D): HA 5.018 5.018 4.461 0.557 RESID 154 (D): CA 54.392 54.392 56.839 -2.446 RESID 154 (D): CB 42.290 42.290 40.417 1.873 RESID 154 (D): H 7.758 7.758 8.368 -0.610 RESID 155 (L): N 121.863 121.863 121.033 0.830 RESID 155 (L): HA 3.815 3.815 4.026 -0.211 RESID 155 (L): CA 59.170 59.170 57.976 1.194 RESID 155 (L): CB 42.628 42.628 41.923 0.705 RESID 155 (L): H 7.315 7.315 7.632 -0.317 RESID 156 (V): N 118.555 118.555 118.226 0.329 RESID 156 (V): HA 3.255 3.255 3.591 -0.336 RESID 156 (V): CA 67.660 67.660 66.849 0.811 RESID 156 (V): CB 31.230 31.230 30.964 0.266 RESID 156 (V): H 8.490 8.490 7.761 0.729 RESID 157 (E): N 118.568 118.568 119.478 -0.910 RESID 157 (E): HA 3.910 3.910 4.026 -0.116 RESID 157 (E): CA 59.420 59.420 59.645 -0.225 RESID 157 (E): H 8.138 8.138 7.856 0.282 RESID 158 (E): N 118.484 118.484 120.753 -2.269 RESID 158 (E): HA 4.140 4.140 4.116 0.024 RESID 158 (E): CA 57.290 57.290 59.209 -1.919 RESID 158 (E): CB 29.474 29.474 29.311 0.163 RESID 158 (E): H 8.138 8.138 8.255 -0.117 RESID 159 (I): N 119.508 119.508 120.025 -0.517 RESID 159 (I): HA 3.428 3.428 3.691 -0.263 RESID 159 (I): CA 65.890 65.890 65.613 0.277 RESID 159 (I): CB 30.000 30.000 37.826 -7.826 RESID 159 (I): H 8.482 8.482 7.808 0.674 RESID 160 (K): N 121.513 121.513 119.770 1.743 RESID 160 (K): HA 3.778 3.778 3.930 -0.152 RESID 160 (K): CA 60.850 60.850 59.754 1.096 RESID 160 (K): CB 32.250 32.250 32.308 -0.058 RESID 160 (K): H 8.424 8.424 7.838 0.586 RESID 161 (R): N 118.966 118.966 116.731 2.235 RESID 161 (R): HA 4.069 4.069 4.123 -0.054 RESID 161 (R): CA 59.330 59.330 58.840 0.490 RESID 161 (R): CB 30.892 30.892 30.410 0.482 RESID 161 (R): H 8.248 8.248 7.717 0.531 RESID 162 (R): N 117.033 117.033 119.057 -2.024 RESID 162 (R): HA 4.242 4.242 4.102 0.140 RESID 162 (R): CA 58.058 58.058 59.005 -0.947 RESID 162 (R): CB 31.790 31.790 30.309 1.481 RESID 162 (R): H 7.811 7.811 8.099 -0.288 RESID 163 (T): N 108.588 108.588 111.950 -3.362 RESID 163 (T): HA 4.549 4.549 4.514 0.035 RESID 163 (T): CA 61.820 61.820 62.302 -0.482 RESID 163 (T): CB 70.020 70.020 68.327 1.693 RESID 163 (T): H 7.831 7.831 7.840 -0.009 RESID 164 (G): N 110.640 110.640 111.189 -0.549 RESID 164 (G): CA 45.713 45.713 45.652 0.061 RESID 164 (G): H 7.847 7.847 7.886 -0.038 RESID 165 (Q): N 120.993 120.993 118.810 2.183 RESID 165 (Q): HA 3.942 3.942 4.570 -0.628 RESID 165 (Q): CA 56.077 56.077 54.043 2.034 RESID 165 (Q): CB 29.569 29.569 31.061 -1.492 RESID 165 (Q): H 8.141 8.141 7.700 0.441 RESID 167 (L): N 122.540 122.540 123.683 -1.143 RESID 167 (L): H 8.370 8.370 8.248 0.122 RESID 168 (S): N 116.635 116.635 117.525 -0.890 RESID 168 (S): H 8.269 8.269 8.718 -0.449 RESID 169 (I): N 122.767 122.767 116.846 5.921 RESID 169 (I): H 8.165 8.165 7.518 0.647 N HA C CA CB H RESID 3 (R): 1.474 -0.026 ----- 0.053 0.155 -0.245 RESID 4 (A): -0.589 0.064 ----- 0.215 -0.073 -0.377 RESID 5 (A): -0.516 0.059 ----- -0.035 0.191 -0.287 RESID 6 (L): 3.385 0.108 ----- -0.177 0.684 0.135 RESID 7 (E): -0.551 -0.056 ----- 0.055 0.096 -0.009 RESID 8 (E): 0.418 0.011 ----- 0.730 0.208 -0.001 RESID 9 (L): -0.792 -0.026 ----- 0.275 -0.253 0.120 RESID 10 (V): 0.334 -0.185 ----- 1.344 0.554 0.123 RESID 11 (K): 2.404 0.056 ----- -0.549 -0.034 0.190 RESID 12 (L): 4.582 -0.072 ----- -0.144 0.624 0.669 RESID 13 (Q): 2.085 0.167 ----- -1.343 -1.770 0.864 RESID 14 (G): 0.978 ----- ----- 0.684 ----- 0.046 RESID 15 (E): 1.502 0.091 ----- -0.204 -0.198 0.008 RESID 16 (R): 3.174 0.023 ----- -0.453 -0.837 0.367 RESID 17 (V): -0.253 -0.098 ----- 0.806 0.618 0.095 RESID 18 (R): 0.688 -0.111 ----- 0.283 0.486 -0.222 RESID 19 (G): -0.480 ----- ----- 0.468 ----- 0.350 RESID 20 (L): 1.564 -0.344 ----- 0.488 0.451 -0.378 RESID 21 (K): -2.085 0.205 ----- 0.228 0.323 -0.391 RESID 22 (Q): 3.794 -0.062 ----- 0.480 -0.384 0.482 RESID 23 (Q): -2.124 -0.002 ----- -1.747 -0.376 -0.007 RESID 24 (K): 1.570 -0.659 ----- 1.507 -4.536 -0.333 RESID 25 (A): -3.791 0.113 ----- -1.596 3.036 -0.356 RESID 26 (S): -1.585 -0.000 ----- -0.978 0.773 -0.148 RESID 27 (A): 3.842 0.064 ----- 1.235 1.758 0.311 RESID 28 (E): -1.862 -0.205 ----- 0.882 -0.614 0.490 RESID 29 (L): 3.030 0.057 ----- -0.279 0.393 -0.715 RESID 30 (I): -0.759 -0.203 ----- 1.073 0.165 -0.100 RESID 31 (E): -0.706 0.044 ----- 0.205 0.507 0.159 RESID 32 (E): -0.478 0.170 ----- -0.053 0.307 -0.178 RESID 33 (E): 1.539 0.139 ----- -0.945 -1.384 -0.209 RESID 34 (V): 4.791 0.067 ----- 0.150 0.265 1.385 RESID 35 (A): 1.015 0.102 ----- 0.286 -0.948 0.104 RESID 36 (K): -1.382 -0.006 ----- 0.328 0.608 -0.078 RESID 37 (L): -0.240 -0.021 ----- 0.360 0.104 -0.205 RESID 38 (L): -1.476 0.073 ----- -0.117 -0.382 0.909 RESID 39 (K): 1.905 0.128 ----- -0.076 0.401 0.015 RESID 40 (L): -0.034 -0.238 ----- -0.249 1.144 -0.464 RESID 41 (K): -1.310 -0.091 ----- 0.569 0.672 0.245 RESID 42 (A): 0.141 0.054 ----- -0.179 -0.104 0.237 RESID 43 (Q): -1.053 0.074 ----- -0.631 0.755 0.079 RESID 44 (L): 1.597 0.235 ----- -0.664 -0.080 -0.114 RESID 45 (G): 1.529 ----- ----- 0.564 ----- 0.080 RESID 46 (P): ----- -0.005 ----- 1.179 -0.302 ----- RESID 47 (D): 1.118 0.155 ----- -1.109 0.204 0.021 RESID 48 (E): 0.368 -0.170 ----- 0.056 0.140 0.408 RESID 49 (S): 0.660 -0.070 ----- 0.162 -0.218 0.005 RESID 50 (K): 1.158 0.157 ----- -0.024 -2.759 -0.110 RESID 51 (Q): 3.526 -0.258 ----- 1.799 1.560 -0.132 RESID 52 (K): 4.391 -0.176 ----- 1.625 -0.982 0.046 RESID 53 (F): 2.791 0.254 ----- -2.231 0.453 -0.282 RESID 54 (V): 1.857 0.043 ----- -1.528 1.620 0.265 RESID 55 (L): -3.319 -0.246 ----- 0.873 -1.716 0.102 RESID 56 (K): 2.374 0.210 ----- -0.850 1.094 -0.180 RESID 57 (T): -1.582 -0.312 ----- -0.938 1.759 -0.164 RESID 59 (K): -0.530 -0.233 ----- 1.463 -0.139 0.554 RESID 60 (A): 4.804 0.212 ----- 0.218 1.163 -0.054 RESID 61 (L): 1.458 0.171 ----- 0.467 -0.451 0.442 RESID 62 (E): 2.145 0.176 ----- -0.251 0.810 -0.296 RESID 64 (K): 1.183 -0.295 ----- -0.001 -3.988 0.201 RESID 65 (I): 0.060 -0.082 ----- -0.365 -0.760 -0.209 RESID 66 (R): 2.695 -0.109 ----- 0.238 0.433 0.249 RESID 67 (T): -2.621 -0.023 ----- -1.020 0.243 -0.217 RESID 68 (T): -3.402 0.053 ----- -1.311 -0.375 0.022 RESID 69 (E): 2.010 -0.142 ----- 0.414 1.179 0.424 RESID 70 (T): 3.437 -0.423 ----- 0.935 -0.735 0.631 RESID 71 (Q): 0.268 -0.118 ----- 2.063 3.122 0.097 RESID 72 (V): -5.763 -0.397 ----- -2.434 -0.804 -0.166 RESID 73 (L): 5.427 0.352 ----- -2.215 -2.330 -0.744 RESID 74 (V): 5.207 0.595 ----- 1.223 -2.656 0.688 RESID 75 (A): 1.555 -0.005 ----- 0.510 2.841 0.520 RESID 76 (S): -8.439 0.162 ----- 0.755 1.633 -0.606 RESID 77 (A): -2.885 -0.045 ----- 0.431 0.055 0.421 RESID 78 (Q): -2.048 0.200 ----- 1.151 1.187 -0.331 RESID 81 (L): ----- 0.128 ----- -8.212 0.100 ----- RESID 82 (L): ----- 0.420 ----- ----- ----- ----- RESID 83 (E): ----- -0.113 ----- ----- ----- ----- RESID 85 (R): 0.113 -0.148 ----- 0.926 1.944 0.250 RESID 86 (L): 0.492 -0.164 ----- -0.001 -0.276 -0.120 RESID 87 (K): 0.582 -0.024 ----- 0.241 0.759 0.216 RESID 88 (L): -0.917 0.180 ----- -0.934 -0.901 -0.268 RESID 89 (V): 0.489 -0.211 ----- 0.978 -0.377 -0.134 RESID 90 (S): -1.305 0.097 ----- -0.408 0.049 0.185 RESID 91 (E): ----- 0.009 ----- -0.288 0.452 ----- RESID 92 (L): 0.103 0.010 ----- 0.110 -1.293 0.140 RESID 93 (Q): 0.352 0.073 ----- -0.141 -0.694 0.160 RESID 94 (D): 2.646 -0.046 ----- 0.703 -0.445 0.127 RESID 95 (A): -0.390 0.157 ----- -1.723 0.544 -0.711 RESID 96 (G): 0.748 ----- ----- 0.314 ----- 0.435 RESID 97 (I): 7.296 -0.227 ----- 0.074 -2.888 -0.159 RESID 98 (K): 4.369 0.238 ----- -0.915 -0.141 0.156 RESID 99 (A): 1.767 1.100 ----- -1.646 3.534 -0.530 RESID 100 (E): 1.965 0.123 ----- -0.473 1.556 0.302 RESID 101 (L): -1.121 0.251 ----- 0.349 -0.386 0.044 RESID 102 (L): -5.913 -0.329 ----- 3.145 -3.877 0.355 RESID 103 (Y): 3.342 0.472 ----- -2.313 3.241 -0.538 RESID 104 (K): -0.799 0.063 ----- -0.708 1.857 -0.318 RESID 110 (L): ----- -0.023 ----- ----- ----- ----- RESID 112 (Q): ----- -0.144 ----- ----- ----- ----- RESID 113 (L): -0.185 -0.258 ----- 0.869 -0.539 0.673 RESID 114 (Q): 1.131 0.064 ----- -0.685 -0.356 0.047 RESID 115 (Y): 0.651 0.039 ----- -0.576 -0.974 -0.132 RESID 116 (C): -2.488 -0.291 ----- 2.766 0.395 -0.351 RESID 117 (E): 0.018 -0.208 ----- -0.246 0.065 -0.514 RESID 118 (E): 1.450 -0.185 ----- 0.666 -0.137 0.164 RESID 119 (A): -2.499 -0.062 ----- 1.311 0.767 0.717 RESID 120 (G): -1.795 ----- ----- 0.150 ----- 0.040 RESID 121 (I): 0.785 -0.268 ----- 1.626 1.783 0.206 RESID 123 (L): -2.559 0.760 ----- -0.728 5.722 -1.619 RESID 124 (V): -0.690 0.009 ----- -0.495 0.425 0.931 RESID 125 (A): 3.015 -0.044 ----- -0.774 -0.962 0.183 RESID 126 (I): -1.829 -0.646 ----- 0.641 0.429 0.883 RESID 127 (I): ----- 0.161 ----- -0.454 1.095 ----- RESID 129 (E): 3.860 -0.359 ----- 3.465 0.345 1.017 RESID 130 (Q): -0.120 -0.207 ----- -1.111 -0.796 0.390 RESID 131 (E): 1.732 -0.202 ----- 2.281 -0.699 0.485 RESID 132 (L): -1.837 0.144 ----- -1.118 0.520 -0.061 RESID 133 (K): 2.684 0.076 ----- 0.901 0.118 0.183 RESID 134 (D): 2.153 0.054 ----- 0.019 -0.126 0.083 RESID 135 (G): 2.984 ----- ----- 1.465 ----- 0.357 RESID 136 (V): -5.088 0.973 ----- -3.507 2.992 -0.114 RESID 137 (I): -1.626 -0.164 ----- -1.257 1.010 0.525 RESID 138 (K): 0.396 -0.263 ----- 0.714 -2.099 -0.719 RESID 139 (L): 6.740 -0.160 ----- 0.620 -1.808 0.531 RESID 140 (R): 8.609 0.471 ----- -2.228 -5.530 1.345 RESID 142 (V): 5.805 -0.129 ----- -0.285 1.159 0.241 RESID 143 (T): -3.905 0.090 ----- 4.445 1.195 -0.161 RESID 144 (S): -0.976 0.102 ----- -2.026 1.153 -0.254 RESID 145 (R): -3.567 -0.694 ----- 2.052 -3.851 -0.096 RESID 146 (E): 3.693 -0.118 ----- -0.159 -0.059 -0.664 RESID 147 (E): 4.866 0.368 ----- -0.114 0.082 0.461 RESID 148 (V): -0.015 0.084 ----- 0.829 -0.090 0.404 RESID 149 (D): 0.175 0.238 ----- 1.136 -1.867 0.142 RESID 150 (V): 5.696 -0.244 ----- 0.554 -0.211 0.116 RESID 151 (R): 4.115 -0.228 ----- 1.843 -0.746 0.469 RESID 152 (R): 6.392 -0.174 ----- 0.371 1.677 -0.189 RESID 153 (E): -2.324 0.144 ----- -0.476 -0.860 1.860 RESID 154 (D): 1.261 0.557 ----- -2.446 1.873 -0.610 RESID 155 (L): 0.830 -0.211 ----- 1.194 0.705 -0.317 RESID 156 (V): 0.329 -0.336 ----- 0.811 0.266 0.729 RESID 157 (E): -0.910 -0.116 ----- -0.225 ----- 0.282 RESID 158 (E): -2.269 0.024 ----- -1.919 0.163 -0.117 RESID 159 (I): -0.517 -0.263 ----- 0.277 -7.826 0.674 RESID 160 (K): 1.743 -0.152 ----- 1.096 -0.058 0.586 RESID 161 (R): 2.235 -0.054 ----- 0.490 0.482 0.531 RESID 162 (R): -2.024 0.140 ----- -0.947 1.481 -0.288 RESID 163 (T): -3.362 0.035 ----- -0.482 1.693 -0.009 RESID 164 (G): -0.549 ----- ----- 0.061 ----- -0.038 RESID 165 (Q): 2.183 -0.628 ----- 2.034 -1.492 0.441 RESID 167 (L): -1.143 ----- ----- ----- ----- 0.122 RESID 168 (S): -0.890 ----- ----- ----- ----- -0.449 RESID 169 (I): 5.921 ----- ----- ----- ----- 0.647 DATA CS_STAT_INFO N RMS: 2.790 ppm Count: 145 Average Difference: -0.660 +/- 2.721 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 157 Average Difference: 0.002 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.378 ppm Count: 146 Average Difference: -0.056 +/- 1.381 ppm DATA CS_STAT_INFO CB RMS: 1.649 ppm Count: 138 Average Difference: -0.021 +/- 1.655 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 145 Average Difference: -0.094 +/- 0.451 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.329 120.329 120.191 0.138 RESID 2 (E): HA 4.142 4.142 4.455 -0.313 RESID 2 (E): CA 59.070 59.070 56.447 2.623 RESID 2 (E): CB 29.500 29.500 30.724 -1.224 RESID 2 (E): H 8.498 8.498 8.533 -0.035 RESID 3 (R): N 121.547 121.547 120.406 1.141 RESID 3 (R): HA 4.024 4.024 3.971 0.053 RESID 3 (R): CA 59.240 59.240 59.426 -0.186 RESID 3 (R): CB 29.950 29.950 30.149 -0.199 RESID 3 (R): H 8.238 8.238 8.516 -0.278 RESID 4 (A): N 121.449 121.449 121.304 0.145 RESID 4 (A): HA 4.203 4.203 4.119 0.084 RESID 4 (A): CA 55.039 55.039 54.929 0.110 RESID 4 (A): CB 17.910 17.910 17.962 -0.052 RESID 4 (A): H 8.068 8.068 8.512 -0.444 RESID 5 (A): N 121.000 121.000 121.401 -0.401 RESID 5 (A): HA 4.218 4.218 4.161 0.057 RESID 5 (A): CA 54.743 54.743 54.820 -0.077 RESID 5 (A): CB 18.410 18.410 18.199 0.211 RESID 5 (A): H 7.831 7.831 8.173 -0.342 RESID 6 (L): N 121.402 121.402 117.679 3.723 RESID 6 (L): HA 4.161 4.161 4.111 0.050 RESID 6 (L): CA 57.950 57.950 58.072 -0.122 RESID 6 (L): CB 42.041 42.041 41.405 0.636 RESID 6 (L): H 7.919 7.919 7.810 0.109 RESID 7 (E): N 119.203 119.203 120.362 -1.159 RESID 7 (E): HA 3.858 3.858 3.904 -0.046 RESID 7 (E): CA 60.230 60.230 60.326 -0.096 RESID 7 (E): CB 29.540 29.540 29.627 -0.087 RESID 7 (E): H 8.706 8.706 8.628 0.078 RESID 8 (E): N 120.194 120.194 118.315 1.879 RESID 8 (E): HA 4.195 4.195 4.139 0.056 RESID 8 (E): CA 59.170 59.170 58.675 0.495 RESID 8 (E): CB 29.460 29.460 29.235 0.225 RESID 8 (E): H 7.761 7.761 7.968 -0.207 RESID 9 (L): N 120.526 120.526 121.748 -1.222 RESID 9 (L): HA 4.164 4.164 4.071 0.093 RESID 9 (L): CA 58.120 58.120 58.043 0.077 RESID 9 (L): CB 41.788 41.788 42.179 -0.391 RESID 9 (L): H 7.913 7.913 7.670 0.243 RESID 10 (V): N 120.804 120.804 119.292 1.512 RESID 10 (V): HA 3.457 3.457 3.586 -0.129 RESID 10 (V): CA 67.030 67.030 66.189 0.841 RESID 10 (V): CB 32.047 32.047 31.635 0.412 RESID 10 (V): H 8.570 8.570 8.581 -0.011 RESID 11 (K): N 123.175 123.175 120.406 2.769 RESID 11 (K): HA 4.044 4.044 3.918 0.126 RESID 11 (K): CA 59.870 59.870 60.235 -0.365 RESID 11 (K): CB 32.392 32.392 32.505 -0.113 RESID 11 (K): H 7.909 7.909 7.730 0.179 RESID 12 (L): N 120.772 120.772 115.840 4.932 RESID 12 (L): HA 4.106 4.106 4.141 -0.035 RESID 12 (L): CA 57.920 57.920 57.936 -0.016 RESID 12 (L): CB 41.837 41.837 41.103 0.734 RESID 12 (L): H 8.436 8.436 7.769 0.667 RESID 13 (Q): N 121.677 121.677 120.283 1.394 RESID 13 (Q): HA 4.334 4.334 4.065 0.269 RESID 13 (Q): CA 57.400 57.400 59.582 -2.182 RESID 13 (Q): CB 26.520 26.520 28.441 -1.921 RESID 13 (Q): H 8.710 8.710 7.882 0.828 RESID 14 (G): N 109.543 109.543 107.136 2.407 RESID 14 (G): CA 47.563 47.563 46.786 0.777 RESID 14 (G): H 8.714 8.714 8.719 -0.005 RESID 15 (E): N 123.144 123.144 121.991 1.153 RESID 15 (E): HA 4.148 4.148 4.008 0.140 RESID 15 (E): CA 58.970 58.970 59.945 -0.975 RESID 15 (E): CB 29.460 29.460 29.549 -0.089 RESID 15 (E): H 7.913 7.913 7.933 -0.020 RESID 16 (R): N 123.135 123.135 118.901 4.234 RESID 16 (R): HA 4.138 4.138 4.201 -0.063 RESID 16 (R): CA 58.970 58.970 58.955 0.015 RESID 16 (R): CB 29.400 29.400 29.953 -0.553 RESID 16 (R): H 8.104 8.104 7.876 0.228 RESID 17 (V): N 119.501 119.501 121.010 -1.509 RESID 17 (V): HA 3.413 3.413 3.716 -0.303 RESID 17 (V): CA 67.450 67.450 66.286 1.164 RESID 17 (V): CB 32.058 32.058 32.087 -0.029 RESID 17 (V): H 8.192 8.192 8.114 0.078 RESID 18 (R): N 119.372 119.372 118.558 0.814 RESID 18 (R): HA 3.934 3.934 4.105 -0.171 RESID 18 (R): CA 60.060 60.060 59.730 0.330 RESID 18 (R): CB 30.272 30.272 29.801 0.471 RESID 18 (R): H 7.980 7.980 8.489 -0.509 RESID 19 (G): N 107.241 107.241 107.462 -0.221 RESID 19 (G): CA 47.362 47.362 47.014 0.348 RESID 19 (G): H 8.362 8.362 7.991 0.371 RESID 20 (L): N 122.627 122.627 120.671 1.956 RESID 20 (L): HA 4.049 4.049 4.392 -0.343 RESID 20 (L): CA 57.890 57.890 57.309 0.581 RESID 20 (L): CB 42.420 42.420 41.912 0.508 RESID 20 (L): H 8.049 8.049 8.387 -0.338 RESID 21 (K): N 118.255 118.255 120.711 -2.456 RESID 21 (K): HA 4.058 4.058 3.885 0.173 RESID 21 (K): CA 60.010 60.010 59.600 0.410 RESID 21 (K): CB 32.594 32.594 32.265 0.329 RESID 21 (K): H 8.123 8.123 8.004 0.119 RESID 22 (Q): N 121.183 121.183 117.149 4.034 RESID 22 (Q): HA 4.087 4.087 4.186 -0.099 RESID 22 (Q): CA 58.760 58.760 58.451 0.309 RESID 22 (Q): CB 28.600 28.600 28.742 -0.142 RESID 22 (Q): H 8.234 8.234 7.734 0.500 RESID 23 (Q): N 116.219 116.219 118.382 -2.163 RESID 23 (Q): HA 4.263 4.263 4.279 -0.016 RESID 23 (Q): CA 55.678 55.678 57.417 -1.739 RESID 23 (Q): CB 29.270 29.270 29.721 -0.452 RESID 23 (Q): H 7.820 7.820 7.828 -0.008 RESID 24 (K): N 117.349 117.349 115.780 1.569 RESID 24 (K): HA 3.912 3.912 4.551 -0.639 RESID 24 (K): CA 57.030 57.030 55.444 1.585 RESID 24 (K): CB 28.850 28.850 32.981 -4.131 RESID 24 (K): H 7.884 7.884 8.145 -0.261 RESID 25 (A): N 119.909 119.909 123.850 -3.941 RESID 25 (A): HA 4.279 4.279 4.185 0.094 RESID 25 (A): CA 52.020 52.020 53.440 -1.420 RESID 25 (A): CB 21.320 21.320 17.980 3.340 RESID 25 (A): H 7.620 7.620 7.707 -0.087 RESID 26 (S): N 113.188 113.188 112.094 1.094 RESID 26 (S): HA 4.244 4.244 4.210 0.034 RESID 26 (S): CA 58.390 58.390 57.776 0.614 RESID 26 (S): CB 63.830 63.830 62.816 1.014 RESID 26 (S): H 8.228 8.228 8.422 -0.194 RESID 27 (A): N 127.550 127.550 124.929 2.621 RESID 27 (A): HA 3.984 3.984 3.985 -0.001 RESID 27 (A): CA 55.582 55.582 54.985 0.597 RESID 27 (A): CB 18.770 18.770 18.603 0.167 RESID 27 (A): H 8.769 8.769 8.629 0.140 RESID 28 (E): N 117.317 117.317 118.417 -1.100 RESID 28 (E): HA 4.074 4.074 4.028 0.046 RESID 28 (E): CA 59.700 59.700 59.159 0.541 RESID 28 (E): CB 29.080 29.080 29.190 -0.110 RESID 28 (E): H 8.830 8.830 8.530 0.300 RESID 29 (L): N 122.971 122.971 119.829 3.142 RESID 29 (L): HA 4.311 4.311 4.491 -0.180 RESID 29 (L): CA 57.570 57.570 57.810 -0.240 RESID 29 (L): CB 41.605 41.605 41.929 -0.324 RESID 29 (L): H 7.401 7.401 7.959 -0.558 RESID 30 (I): N 118.784 118.784 120.501 -1.717 RESID 30 (I): HA 3.397 3.397 3.667 -0.270 RESID 30 (I): CA 66.310 66.310 65.076 1.234 RESID 30 (I): CB 37.823 37.823 37.564 0.259 RESID 30 (I): H 8.019 8.019 8.760 -0.741 RESID 31 (E): N 118.215 118.215 119.690 -1.475 RESID 31 (E): HA 3.968 3.968 3.963 0.005 RESID 31 (E): CA 59.840 59.840 59.985 -0.145 RESID 31 (E): CB 29.440 29.440 29.469 -0.029 RESID 31 (E): H 8.367 8.367 8.465 -0.098 RESID 32 (E): N 120.284 120.284 118.438 1.846 RESID 32 (E): HA 4.154 4.154 3.979 0.175 RESID 32 (E): CA 59.380 59.380 59.487 -0.107 RESID 32 (E): CB 29.840 29.840 29.049 0.791 RESID 32 (E): H 7.667 7.667 7.948 -0.281 RESID 33 (E): N 120.010 120.010 119.827 0.183 RESID 33 (E): HA 4.218 4.218 4.139 0.079 RESID 33 (E): CA 58.380 58.380 58.959 -0.579 RESID 33 (E): CB 28.180 28.180 29.409 -1.229 RESID 33 (E): H 8.156 8.156 7.808 0.348 RESID 34 (V): N 125.322 125.322 120.591 4.731 RESID 34 (V): HA 3.642 3.642 3.587 0.055 RESID 34 (V): CA 66.850 66.850 66.839 0.011 RESID 34 (V): CB 31.840 31.840 31.557 0.283 RESID 34 (V): H 9.243 9.243 8.173 1.070 RESID 35 (A): N 123.214 123.214 122.393 0.821 RESID 35 (A): HA 4.098 4.098 3.984 0.114 RESID 35 (A): CA 55.742 55.742 55.583 0.159 RESID 35 (A): CB 17.250 17.250 18.416 -1.166 RESID 35 (A): H 8.160 8.160 8.452 -0.292 RESID 36 (K): N 117.979 117.979 119.327 -1.348 RESID 36 (K): HA 3.995 3.995 4.059 -0.064 RESID 36 (K): CA 59.800 59.800 59.379 0.421 RESID 36 (K): CB 32.862 32.862 32.371 0.491 RESID 36 (K): H 7.607 7.607 7.640 -0.033 RESID 37 (L): N 120.957 120.957 121.795 -0.838 RESID 37 (L): HA 4.003 4.003 4.064 -0.061 RESID 37 (L): CA 58.510 58.510 57.929 0.581 RESID 37 (L): CB 42.030 42.030 42.053 -0.023 RESID 37 (L): H 7.762 7.762 8.461 -0.699 RESID 38 (L): N 118.910 118.910 119.970 -1.060 RESID 38 (L): HA 3.976 3.976 3.896 0.080 RESID 38 (L): CA 58.270 58.270 58.328 -0.057 RESID 38 (L): CB 40.958 40.958 41.270 -0.312 RESID 38 (L): H 8.636 8.636 8.040 0.596 RESID 39 (K): N 120.804 120.804 119.003 1.801 RESID 39 (K): HA 4.080 4.080 3.968 0.112 RESID 39 (K): CA 59.451 59.451 59.599 -0.147 RESID 39 (K): CB 32.658 32.658 32.300 0.359 RESID 39 (K): H 7.864 7.864 7.644 0.220 RESID 40 (L): N 120.940 120.940 120.327 0.613 RESID 40 (L): HA 4.110 4.110 3.926 0.184 RESID 40 (L): CA 57.940 57.940 58.459 -0.519 RESID 40 (L): CB 43.086 43.086 41.894 1.192 RESID 40 (L): H 7.831 7.831 8.241 -0.410 RESID 41 (K): N 117.563 117.563 118.833 -1.270 RESID 41 (K): HA 3.850 3.850 3.947 -0.097 RESID 41 (K): CA 60.080 60.080 59.480 0.600 RESID 41 (K): CB 32.503 32.503 31.822 0.681 RESID 41 (K): H 8.493 8.493 8.409 0.084 RESID 42 (A): N 121.396 121.396 121.827 -0.431 RESID 42 (A): HA 4.189 4.189 4.124 0.065 RESID 42 (A): CA 54.280 54.280 54.559 -0.279 RESID 42 (A): CB 17.900 17.900 17.990 -0.090 RESID 42 (A): H 7.918 7.918 7.688 0.230 RESID 43 (Q): N 116.883 116.883 117.742 -0.859 RESID 43 (Q): HA 4.136 4.136 4.094 0.042 RESID 43 (Q): CA 57.410 57.410 58.381 -0.971 RESID 43 (Q): CB 29.580 29.580 28.813 0.767 RESID 43 (Q): H 7.591 7.591 7.470 0.121 RESID 44 (L): N 119.828 119.828 117.720 2.108 RESID 44 (L): HA 4.208 4.208 3.879 0.329 RESID 44 (L): CA 56.077 56.077 56.887 -0.810 RESID 44 (L): CB 42.427 42.427 42.032 0.395 RESID 44 (L): H 7.574 7.574 7.715 -0.141 RESID 45 (G): N 106.906 106.906 106.317 0.589 RESID 45 (G): CA 44.524 44.524 45.111 -0.587 RESID 45 (G): H 7.687 7.687 7.613 0.074 RESID 46 (P): HA 4.447 4.447 4.746 -0.299 RESID 46 (P): CA 63.110 63.110 62.485 0.625 RESID 46 (P): CB 32.430 32.430 32.649 -0.219 RESID 47 (D): N 121.060 121.060 119.512 1.548 RESID 47 (D): HA 4.578 4.578 4.927 -0.349 RESID 47 (D): CA 54.482 54.482 53.760 0.722 RESID 47 (D): CB 41.003 41.003 43.305 -2.302 RESID 47 (D): H 8.446 8.446 8.387 0.059 RESID 48 (E): N 123.347 123.347 123.504 -0.157 RESID 48 (E): HA 4.244 4.244 4.312 -0.068 RESID 48 (E): CA 56.930 56.930 56.780 0.150 RESID 48 (E): CB 30.547 30.547 30.889 -0.342 RESID 48 (E): H 8.577 8.577 8.672 -0.095 RESID 49 (S): N 116.751 116.751 115.845 0.906 RESID 49 (S): HA 4.349 4.349 4.204 0.145 RESID 49 (S): CA 59.380 59.380 60.404 -1.024 RESID 49 (S): CB 63.460 63.460 62.929 0.531 RESID 49 (S): H 8.399 8.399 8.501 -0.102 RESID 50 (K): N 121.935 121.935 120.445 1.490 RESID 50 (K): HA 4.441 4.441 4.118 0.323 RESID 50 (K): CA 56.520 56.520 58.170 -1.650 RESID 50 (K): CB 30.455 30.455 32.524 -2.069 RESID 50 (K): H 8.058 8.058 8.277 -0.219 RESID 51 (Q): N 122.155 122.155 117.673 4.482 RESID 51 (Q): HA 4.203 4.203 4.368 -0.165 RESID 51 (Q): CA 57.209 57.209 56.370 0.839 RESID 51 (Q): CB 30.788 30.788 29.879 0.909 RESID 51 (Q): H 8.273 8.273 7.716 0.557 RESID 52 (K): N 122.761 122.761 120.999 1.762 RESID 52 (K): HA 4.315 4.315 4.554 -0.239 RESID 52 (K): CA 56.480 56.480 54.988 1.492 RESID 52 (K): CB 32.922 32.922 33.679 -0.757 RESID 52 (K): H 8.251 8.251 8.365 -0.114 RESID 53 (F): N 121.326 121.326 116.587 4.739 RESID 53 (F): HA 4.644 4.644 4.182 0.462 RESID 53 (F): CA 57.640 57.640 58.302 -0.662 RESID 53 (F): CB 39.588 39.588 37.628 1.960 RESID 53 (F): H 8.153 8.153 8.845 -0.692 RESID 54 (V): N 122.941 122.941 121.262 1.679 RESID 54 (V): HA 4.043 4.043 4.249 -0.206 RESID 54 (V): CA 61.980 61.980 62.243 -0.263 RESID 54 (V): CB 33.181 33.181 31.721 1.460 RESID 54 (V): H 7.960 7.960 7.942 0.018 RESID 55 (L): N 126.751 126.751 123.607 3.144 RESID 55 (L): HA 4.313 4.313 4.703 -0.390 RESID 55 (L): CA 55.060 55.060 54.583 0.477 RESID 55 (L): CB 42.315 42.315 43.294 -0.979 RESID 55 (L): H 8.226 8.226 8.092 0.134 RESID 56 (K): N 123.614 123.614 122.512 1.102 RESID 56 (K): HA 4.372 4.372 4.123 0.249 RESID 56 (K): CA 55.912 55.912 56.761 -0.849 RESID 56 (K): CB 33.191 33.191 33.095 0.096 RESID 56 (K): H 8.320 8.320 8.559 -0.239 RESID 57 (T): N 115.794 115.794 118.959 -3.165 RESID 57 (T): HA 4.349 4.349 4.642 -0.293 RESID 57 (T): CA 58.960 58.960 60.725 -1.765 RESID 57 (T): CB 70.740 70.740 68.704 2.036 RESID 57 (T): H 7.892 7.892 8.258 -0.366 RESID 59 (K): N 121.755 121.755 120.117 1.638 RESID 59 (K): HA 4.227 4.227 4.358 -0.131 RESID 59 (K): CA 56.520 56.520 55.898 0.622 RESID 59 (K): CB 33.094 33.094 34.009 -0.915 RESID 59 (K): H 8.300 8.300 8.056 0.244 RESID 60 (A): N 125.263 125.263 123.654 1.609 RESID 60 (A): HA 4.278 4.278 4.377 -0.099 RESID 60 (A): CA 52.864 52.864 53.572 -0.708 RESID 60 (A): CB 18.980 18.980 18.794 0.186 RESID 60 (A): H 8.290 8.290 8.466 -0.176 RESID 61 (L): N 121.255 121.255 120.375 0.880 RESID 61 (L): HA 4.280 4.280 4.140 0.140 RESID 61 (L): CA 55.585 55.585 55.959 -0.374 RESID 61 (L): CB 42.245 42.245 41.737 0.508 RESID 61 (L): H 8.144 8.144 7.688 0.456 RESID 62 (E): N 121.401 121.401 117.344 4.057 RESID 62 (E): HA 4.276 4.276 4.087 0.189 RESID 62 (E): CA 56.930 56.930 56.360 0.570 RESID 62 (E): CB 30.235 30.235 29.968 0.267 RESID 62 (E): H 8.266 8.266 8.098 0.168 RESID 64 (K): N 120.575 120.575 124.742 -4.167 RESID 64 (K): HA 4.244 4.244 4.659 -0.415 RESID 64 (K): CA 56.085 56.085 55.445 0.640 RESID 64 (K): CB 29.470 29.470 32.231 -2.761 RESID 64 (K): H 8.106 8.106 8.403 -0.297 RESID 65 (I): N 122.492 122.492 120.930 1.562 RESID 65 (I): HA 4.140 4.140 4.211 -0.071 RESID 65 (I): CA 61.180 61.180 62.793 -1.613 RESID 65 (I): CB 38.550 38.550 38.587 -0.037 RESID 65 (I): H 8.135 8.135 8.555 -0.420 RESID 66 (R): N 125.714 125.714 118.563 7.151 RESID 66 (R): HA 4.468 4.468 4.530 -0.062 RESID 66 (R): CA 56.067 56.067 55.876 0.191 RESID 66 (R): CB 31.026 31.026 31.483 -0.457 RESID 66 (R): H 8.402 8.402 7.901 0.501 RESID 67 (T): N 115.622 115.622 113.224 2.398 RESID 67 (T): HA 4.445 4.445 4.366 0.079 RESID 67 (T): CA 61.650 61.650 62.409 -0.759 RESID 67 (T): CB 69.620 69.620 69.974 -0.354 RESID 67 (T): H 8.281 8.281 8.110 0.171 RESID 68 (T): N 116.774 116.774 116.594 0.180 RESID 68 (T): HA 4.503 4.503 4.621 -0.118 RESID 68 (T): CA 61.050 61.050 62.955 -1.905 RESID 68 (T): CB 69.210 69.210 69.430 -0.220 RESID 68 (T): H 8.076 8.076 8.532 -0.456 RESID 69 (E): N 124.048 124.048 118.393 5.655 RESID 69 (E): HA 4.376 4.376 4.263 0.113 RESID 69 (E): CA 56.400 56.400 56.769 -0.369 RESID 69 (E): CB 30.618 30.618 29.596 1.022 RESID 69 (E): H 8.515 8.515 8.120 0.395 RESID 70 (T): N 118.988 118.988 111.791 7.197 RESID 70 (T): HA 3.741 3.741 4.045 -0.304 RESID 70 (T): CA 64.680 64.680 62.763 1.917 RESID 70 (T): CB 68.770 68.770 69.543 -0.773 RESID 70 (T): H 8.259 8.259 7.911 0.348 RESID 71 (Q): N 125.858 125.858 122.075 3.783 RESID 71 (Q): HA 4.294 4.294 4.495 -0.201 RESID 71 (Q): CA 57.400 57.400 56.923 0.477 RESID 71 (Q): CB 32.071 32.071 29.778 2.293 RESID 71 (Q): H 8.795 8.795 8.479 0.316 RESID 72 (V): N 113.505 113.505 119.356 -5.851 RESID 72 (V): HA 4.898 4.898 4.775 0.123 RESID 72 (V): CA 58.620 58.620 59.616 -0.996 RESID 72 (V): CB 35.404 35.404 35.059 0.345 RESID 72 (V): H 7.325 7.325 7.805 -0.480 RESID 73 (L): N 128.725 128.725 125.236 3.489 RESID 73 (L): HA 5.092 5.092 4.829 0.263 RESID 73 (L): CA 52.740 52.740 52.776 -0.036 RESID 73 (L): CB 45.081 45.081 45.566 -0.485 RESID 73 (L): H 8.170 8.170 8.230 -0.060 RESID 74 (V): N 127.634 127.634 126.163 1.471 RESID 74 (V): HA 4.766 4.766 4.264 0.502 RESID 74 (V): CA 62.090 62.090 60.988 1.102 RESID 74 (V): CB 31.690 31.690 32.253 -0.563 RESID 74 (V): H 8.913 8.913 8.145 0.768 RESID 75 (A): N 132.602 132.602 130.788 1.814 RESID 75 (A): HA 4.807 4.807 4.450 0.357 RESID 75 (A): CA 50.900 50.900 50.383 0.517 RESID 75 (A): CB 23.920 23.920 22.312 1.608 RESID 75 (A): H 9.421 9.421 9.105 0.316 RESID 76 (S): N 111.274 111.274 113.644 -2.370 RESID 76 (S): HA 4.951 4.951 4.596 0.355 RESID 76 (S): CA 56.940 56.940 57.509 -0.569 RESID 76 (S): CB 65.960 65.960 65.466 0.493 RESID 76 (S): H 8.106 8.106 8.010 0.096 RESID 77 (A): N 125.393 125.393 124.582 0.811 RESID 77 (A): HA 4.461 4.461 4.333 0.128 RESID 77 (A): CA 52.754 52.754 51.914 0.840 RESID 77 (A): CB 19.740 19.740 19.138 0.602 RESID 77 (A): H 9.004 9.004 8.428 0.576 RESID 78 (Q): N 116.290 116.290 118.376 -2.086 RESID 78 (Q): HA 4.443 4.443 4.421 0.022 RESID 78 (Q): CA 56.630 56.630 55.015 1.615 RESID 78 (Q): CB 30.553 30.553 30.127 0.426 RESID 78 (Q): H 7.985 7.985 7.726 0.259 RESID 81 (L): HA 4.563 4.563 4.033 0.530 RESID 81 (L): CA 47.000 47.000 54.582 -7.582 RESID 81 (L): CB 41.021 41.021 40.443 0.578 RESID 82 (L): HA 4.798 4.798 4.354 0.444 RESID 83 (E): HA 3.906 3.906 4.118 -0.212 RESID 85 (R): N 119.948 119.948 119.399 0.549 RESID 85 (R): HA 3.871 3.871 4.093 -0.222 RESID 85 (R): CA 60.680 60.680 59.303 1.377 RESID 85 (R): CB 31.921 31.921 29.903 2.018 RESID 85 (R): H 8.229 8.229 8.297 -0.068 RESID 86 (L): N 120.227 120.227 120.954 -0.727 RESID 86 (L): HA 3.826 3.826 4.000 -0.174 RESID 86 (L): CA 58.190 58.190 58.567 -0.377 RESID 86 (L): CB 41.588 41.588 41.857 -0.269 RESID 86 (L): H 8.459 8.459 7.984 0.475 RESID 87 (K): N 120.470 120.470 118.909 1.561 RESID 87 (K): HA 4.021 4.021 3.991 0.030 RESID 87 (K): CA 59.380 59.380 59.544 -0.164 RESID 87 (K): CB 32.898 32.898 32.327 0.571 RESID 87 (K): H 7.945 7.945 7.697 0.248 RESID 88 (L): N 119.799 119.799 120.856 -1.057 RESID 88 (L): HA 4.207 4.207 4.107 0.100 RESID 88 (L): CA 57.680 57.680 57.842 -0.162 RESID 88 (L): CB 41.225 41.225 41.294 -0.069 RESID 88 (L): H 7.547 7.547 7.840 -0.293 RESID 89 (V): N 118.828 118.828 118.372 0.456 RESID 89 (V): HA 3.318 3.318 3.646 -0.328 RESID 89 (V): CA 67.750 67.750 66.003 1.747 RESID 89 (V): CB 31.378 31.378 30.476 0.902 RESID 89 (V): H 8.347 8.347 8.640 -0.293 RESID 90 (S): N 114.835 114.835 116.618 -1.783 RESID 90 (S): HA 4.207 4.207 4.118 0.089 RESID 90 (S): CA 62.000 62.000 61.914 0.086 RESID 90 (S): CB 62.770 62.770 62.792 -0.022 RESID 90 (S): H 7.942 7.942 8.398 -0.456 RESID 91 (E): HA 4.043 4.043 3.998 0.045 RESID 91 (E): CA 59.440 59.440 59.213 0.227 RESID 91 (E): CB 30.234 30.234 29.750 0.484 RESID 92 (L): N 119.720 119.720 119.944 -0.224 RESID 92 (L): HA 3.948 3.948 4.008 -0.060 RESID 92 (L): CA 58.120 58.120 58.715 -0.595 RESID 92 (L): CB 40.576 40.576 42.254 -1.678 RESID 92 (L): H 8.379 8.379 7.859 0.520 RESID 93 (Q): N 120.938 120.938 119.009 1.929 RESID 93 (Q): HA 4.553 4.553 4.359 0.194 RESID 93 (Q): CA 59.050 59.050 58.946 0.104 RESID 93 (Q): CB 27.980 27.980 28.433 -0.453 RESID 93 (Q): H 8.751 8.751 8.472 0.279 RESID 94 (D): N 122.442 122.442 119.108 3.334 RESID 94 (D): HA 4.459 4.459 4.505 -0.046 RESID 94 (D): CA 57.100 57.100 56.290 0.810 RESID 94 (D): CB 40.261 40.261 41.125 -0.864 RESID 94 (D): H 8.470 8.470 8.315 0.155 RESID 95 (A): N 120.437 120.437 120.865 -0.428 RESID 95 (A): HA 4.512 4.512 4.382 0.130 RESID 95 (A): CA 51.745 51.745 53.528 -1.783 RESID 95 (A): CB 20.020 20.020 19.873 0.147 RESID 95 (A): H 7.340 7.340 7.715 -0.375 RESID 96 (G): N 106.865 106.865 107.399 -0.534 RESID 96 (G): CA 45.290 45.290 44.806 0.484 RESID 96 (G): H 7.987 7.987 7.671 0.316 RESID 97 (I): N 122.489 122.489 117.256 5.233 RESID 97 (I): HA 4.254 4.254 4.349 -0.095 RESID 97 (I): CA 58.650 58.650 58.405 0.245 RESID 97 (I): CB 37.973 37.973 38.362 -0.389 RESID 97 (I): H 8.062 8.062 7.510 0.552 RESID 98 (K): N 127.459 127.459 123.605 3.854 RESID 98 (K): HA 4.507 4.507 4.384 0.123 RESID 98 (K): CA 55.921 55.921 56.148 -0.227 RESID 98 (K): CB 31.434 31.434 32.114 -0.680 RESID 98 (K): H 8.574 8.574 8.608 -0.034 RESID 99 (A): N 130.423 130.423 128.302 2.121 RESID 99 (A): HA 5.764 5.764 5.414 0.350 RESID 99 (A): CA 49.211 49.211 50.386 -1.175 RESID 99 (A): CB 24.870 24.870 21.916 2.954 RESID 99 (A): H 7.813 7.813 8.015 -0.202 RESID 100 (E): N 118.988 118.988 117.776 1.212 RESID 100 (E): HA 4.835 4.835 4.760 0.075 RESID 100 (E): CA 54.706 54.706 55.563 -0.857 RESID 100 (E): CB 35.921 35.921 34.577 1.344 RESID 100 (E): H 8.226 8.226 8.388 -0.162 RESID 101 (L): N 120.024 120.024 117.479 2.545 RESID 101 (L): HA 4.714 4.714 4.782 -0.068 RESID 101 (L): CA 54.760 54.760 53.974 0.786 RESID 101 (L): CB 44.084 44.084 43.491 0.593 RESID 101 (L): H 8.478 8.478 8.472 0.006 RESID 102 (L): N 118.623 118.623 121.440 -2.817 RESID 102 (L): HA 4.034 4.034 4.703 -0.669 RESID 102 (L): CA 58.460 58.460 53.531 4.929 RESID 102 (L): CB 41.225 41.225 45.309 -4.083 RESID 102 (L): H 8.763 8.763 7.724 1.039 RESID 103 (Y): N 115.970 115.970 111.244 4.726 RESID 103 (Y): HA 4.582 4.582 4.973 -0.391 RESID 103 (Y): CA 55.973 55.973 56.224 -0.251 RESID 103 (Y): CB 38.732 38.732 38.791 -0.059 RESID 103 (Y): H 7.378 7.378 8.227 -0.849 RESID 104 (K): N 120.577 120.577 122.078 -1.501 RESID 104 (K): HA 4.139 4.139 4.362 -0.223 RESID 104 (K): CA 56.480 56.480 55.252 1.228 RESID 104 (K): CB 32.922 32.922 34.029 -1.107 RESID 104 (K): H 7.906 7.906 7.706 0.200 RESID 110 (L): HA 4.029 4.029 3.931 0.098 RESID 112 (Q): HA 3.999 3.999 3.993 0.006 RESID 113 (L): N 120.147 120.147 119.293 0.854 RESID 113 (L): HA 3.983 3.983 4.197 -0.214 RESID 113 (L): CA 58.420 58.420 58.046 0.374 RESID 113 (L): CB 40.593 40.593 41.135 -0.542 RESID 113 (L): H 8.365 8.365 8.652 -0.287 RESID 114 (Q): N 119.995 119.995 118.551 1.444 RESID 114 (Q): HA 4.037 4.037 4.004 0.033 RESID 114 (Q): CA 58.970 58.970 59.261 -0.291 RESID 114 (Q): CB 28.190 28.190 28.745 -0.555 RESID 114 (Q): H 8.126 8.126 7.974 0.152 RESID 115 (Y): N 120.358 120.358 118.976 1.382 RESID 115 (Y): HA 4.295 4.295 4.246 0.049 RESID 115 (Y): CA 61.030 61.030 61.422 -0.392 RESID 115 (Y): CB 37.769 37.769 38.276 -0.507 RESID 115 (Y): H 7.819 7.819 8.149 -0.330 RESID 116 (C): N 116.264 116.264 119.561 -3.297 RESID 116 (C): HA 3.816 3.816 3.936 -0.120 RESID 116 (C): CA 64.230 64.230 62.880 1.350 RESID 116 (C): CB 27.320 27.320 27.604 -0.284 RESID 116 (C): H 7.710 7.710 8.102 -0.393 RESID 117 (E): N 119.526 119.526 118.843 0.683 RESID 117 (E): HA 3.848 3.848 4.105 -0.257 RESID 117 (E): CA 59.150 59.150 59.236 -0.086 RESID 117 (E): CB 29.700 29.700 29.602 0.098 RESID 117 (E): H 7.912 7.912 8.337 -0.425 RESID 118 (E): N 119.875 119.875 118.568 1.307 RESID 118 (E): HA 3.969 3.969 4.207 -0.238 RESID 118 (E): CA 58.780 58.780 57.934 0.846 RESID 118 (E): CB 29.810 29.810 29.849 -0.039 RESID 118 (E): H 7.988 7.988 7.844 0.144 RESID 119 (A): N 119.118 119.118 120.066 -0.948 RESID 119 (A): HA 4.166 4.166 4.167 -0.001 RESID 119 (A): CA 52.654 52.654 53.589 -0.935 RESID 119 (A): CB 19.080 19.080 19.898 -0.819 RESID 119 (A): H 8.137 8.137 7.569 0.568 RESID 120 (G): N 106.604 106.604 103.480 3.124 RESID 120 (G): CA 46.377 46.377 44.091 2.286 RESID 120 (G): H 7.550 7.550 7.874 -0.324 RESID 121 (I): N 124.026 124.026 110.705 13.321 RESID 121 (I): HA 4.011 4.011 4.557 -0.546 RESID 121 (I): CA 63.050 63.050 62.565 0.485 RESID 121 (I): CB 40.051 40.051 36.529 3.522 RESID 121 (I): H 7.918 7.918 8.226 -0.308 RESID 123 (L): N 119.541 119.541 116.656 2.885 RESID 123 (L): HA 5.503 5.503 4.710 0.793 RESID 123 (L): CA 53.686 53.686 53.743 -0.057 RESID 123 (L): CB 47.057 47.057 45.883 1.174 RESID 123 (L): H 6.973 6.973 7.827 -0.854 RESID 124 (V): N 119.580 119.580 122.573 -2.993 RESID 124 (V): HA 5.036 5.036 4.739 0.297 RESID 124 (V): CA 59.580 59.580 60.385 -0.805 RESID 124 (V): CB 35.257 35.257 37.048 -1.791 RESID 124 (V): H 8.823 8.823 8.433 0.390 RESID 125 (A): N 130.810 130.810 124.826 5.984 RESID 125 (A): HA 5.156 5.156 5.028 0.128 RESID 125 (A): CA 49.195 49.195 50.764 -1.569 RESID 125 (A): CB 20.060 20.060 22.656 -2.596 RESID 125 (A): H 9.083 9.083 8.377 0.706 RESID 126 (I): N 124.925 124.925 123.041 1.884 RESID 126 (I): HA 4.503 4.503 4.643 -0.140 RESID 126 (I): CA 60.960 60.960 60.593 0.367 RESID 126 (I): CB 39.805 39.805 37.617 2.188 RESID 126 (I): H 9.564 9.564 8.823 0.741 RESID 127 (I): HA 4.643 4.643 4.114 0.529 RESID 127 (I): CA 59.440 59.440 62.452 -3.012 RESID 127 (I): CB 41.002 41.002 38.846 2.156 RESID 129 (E): N 121.547 121.547 124.307 -2.760 RESID 129 (E): HA 3.948 3.948 3.806 0.142 RESID 129 (E): CA 60.400 60.400 59.719 0.681 RESID 129 (E): CB 30.302 30.302 29.563 0.739 RESID 129 (E): H 9.035 9.035 8.423 0.612 RESID 130 (Q): N 120.221 120.221 118.178 2.043 RESID 130 (Q): HA 3.877 3.877 4.072 -0.195 RESID 130 (Q): CA 58.420 58.420 59.151 -0.731 RESID 130 (Q): CB 28.400 28.400 28.402 -0.002 RESID 130 (Q): H 8.914 8.914 8.529 0.385 RESID 131 (E): N 120.680 120.680 120.696 -0.016 RESID 131 (E): HA 3.939 3.939 4.103 -0.164 RESID 131 (E): CA 61.210 61.210 59.226 1.984 RESID 131 (E): CB 28.170 28.170 29.534 -1.364 RESID 131 (E): H 8.871 8.871 8.064 0.807 RESID 132 (L): N 118.303 118.303 120.373 -2.070 RESID 132 (L): HA 4.362 4.362 4.032 0.330 RESID 132 (L): CA 56.116 56.116 58.507 -2.391 RESID 132 (L): CB 41.823 41.823 42.088 -0.265 RESID 132 (L): H 8.152 8.152 8.192 -0.040 RESID 133 (K): N 120.924 120.924 118.659 2.265 RESID 133 (K): HA 4.081 4.081 4.167 -0.086 RESID 133 (K): CA 59.580 59.580 58.581 0.999 RESID 133 (K): CB 32.472 32.472 32.672 -0.200 RESID 133 (K): H 7.631 7.631 7.715 -0.084 RESID 134 (D): N 118.256 118.256 116.762 1.494 RESID 134 (D): HA 4.669 4.669 4.614 0.055 RESID 134 (D): CA 55.151 55.151 55.870 -0.719 RESID 134 (D): CB 41.381 41.381 41.657 -0.276 RESID 134 (D): H 7.985 7.985 7.947 0.038 RESID 135 (G): N 109.383 109.383 105.798 3.585 RESID 135 (G): CA 46.563 46.563 45.011 1.552 RESID 135 (G): H 8.019 8.019 8.139 -0.120 RESID 136 (V): N 117.112 117.112 117.030 0.082 RESID 136 (V): HA 4.903 4.903 3.995 0.908 RESID 136 (V): CA 59.950 59.950 61.716 -1.766 RESID 136 (V): CB 35.885 35.885 34.256 1.629 RESID 136 (V): H 8.229 8.229 7.649 0.580 RESID 137 (I): N 121.971 121.971 121.152 0.819 RESID 137 (I): HA 4.174 4.174 4.490 -0.316 RESID 137 (I): CA 58.560 58.560 60.493 -1.933 RESID 137 (I): CB 40.789 40.789 39.799 0.990 RESID 137 (I): H 8.975 8.975 8.100 0.875 RESID 138 (K): N 126.613 126.613 124.407 2.206 RESID 138 (K): HA 4.924 4.924 5.079 -0.155 RESID 138 (K): CA 55.715 55.715 54.670 1.045 RESID 138 (K): CB 33.217 33.217 35.524 -2.307 RESID 138 (K): H 7.726 7.726 8.456 -0.730 RESID 139 (L): N 129.177 129.177 126.976 2.201 RESID 139 (L): HA 5.203 5.203 4.576 0.627 RESID 139 (L): CA 53.290 53.290 54.047 -0.757 RESID 139 (L): CB 44.760 44.760 42.874 1.886 RESID 139 (L): H 9.404 9.404 8.163 1.241 RESID 140 (R): N 128.243 128.243 127.055 1.188 RESID 140 (R): HA 5.262 5.262 4.452 0.810 RESID 140 (R): CA 53.685 53.685 56.575 -2.890 RESID 140 (R): CB 27.990 27.990 30.408 -2.418 RESID 140 (R): H 9.540 9.540 8.199 1.341 RESID 142 (V): N 129.670 129.670 119.220 10.450 RESID 142 (V): HA 3.547 3.547 3.747 -0.200 RESID 142 (V): CA 65.950 65.950 65.391 0.559 RESID 142 (V): CB 32.688 32.688 31.252 1.436 RESID 142 (V): H 8.336 8.336 7.715 0.621 RESID 143 (T): N 111.061 111.061 115.787 -4.726 RESID 143 (T): HA 4.157 4.157 4.129 0.028 RESID 143 (T): CA 69.400 69.400 65.160 4.240 RESID 143 (T): CB 70.020 70.020 68.949 1.071 RESID 143 (T): H 8.248 8.248 7.826 0.422 RESID 144 (S): N 115.158 115.158 115.911 -0.753 RESID 144 (S): HA 4.514 4.514 4.426 0.088 RESID 144 (S): CA 58.370 58.370 60.420 -2.050 RESID 144 (S): CB 64.500 64.500 63.493 1.007 RESID 144 (S): H 7.812 7.812 8.422 -0.610 RESID 145 (R): N 116.527 116.527 120.098 -3.571 RESID 145 (R): HA 3.826 3.826 4.664 -0.838 RESID 145 (R): CA 58.300 58.300 56.502 1.798 RESID 145 (R): CB 28.200 28.200 32.750 -4.550 RESID 145 (R): H 7.836 7.836 7.870 -0.034 RESID 146 (E): N 119.889 119.889 115.456 4.433 RESID 146 (E): HA 4.269 4.269 4.301 -0.032 RESID 146 (E): CA 56.930 56.930 57.471 -0.541 RESID 146 (E): CB 31.638 31.638 31.729 -0.091 RESID 146 (E): H 7.675 7.675 8.747 -1.072 RESID 147 (E): N 124.286 124.286 118.603 5.683 RESID 147 (E): HA 5.319 5.319 4.653 0.666 RESID 147 (E): CA 54.935 54.935 55.159 -0.224 RESID 147 (E): CB 33.740 33.740 32.815 0.926 RESID 147 (E): H 8.602 8.602 8.120 0.482 RESID 148 (V): N 120.587 120.587 120.060 0.527 RESID 148 (V): HA 4.534 4.534 4.280 0.254 RESID 148 (V): CA 59.660 59.660 60.299 -0.639 RESID 148 (V): CB 35.690 35.690 35.972 -0.282 RESID 148 (V): H 8.536 8.536 8.020 0.516 RESID 149 (D): N 125.031 125.031 123.648 1.383 RESID 149 (D): HA 5.154 5.154 4.989 0.165 RESID 149 (D): CA 53.913 53.913 53.461 0.452 RESID 149 (D): CB 40.781 40.781 41.158 -0.377 RESID 149 (D): H 8.411 8.411 8.423 -0.012 RESID 150 (V): N 123.264 123.264 118.825 4.439 RESID 150 (V): HA 4.400 4.400 4.783 -0.383 RESID 150 (V): CA 59.640 59.640 59.355 0.285 RESID 150 (V): CB 35.025 35.025 35.743 -0.718 RESID 150 (V): H 9.061 9.061 8.779 0.282 RESID 151 (R): N 125.112 125.112 119.330 5.782 RESID 151 (R): HA 4.408 4.408 4.718 -0.310 RESID 151 (R): CA 57.110 57.110 55.384 1.726 RESID 151 (R): CB 29.890 29.890 30.303 -0.413 RESID 151 (R): H 9.048 9.048 8.702 0.346 RESID 152 (R): N 124.828 124.828 120.441 4.387 RESID 152 (R): HA 3.666 3.666 3.778 -0.112 RESID 152 (R): CA 60.030 60.030 60.298 -0.268 RESID 152 (R): CB 30.010 30.010 28.821 1.189 RESID 152 (R): H 8.582 8.582 8.921 -0.339 RESID 153 (E): N 116.730 116.730 117.962 -1.232 RESID 153 (E): HA 4.200 4.200 4.074 0.126 RESID 153 (E): CA 58.970 58.970 59.951 -0.981 RESID 153 (E): CB 28.580 28.580 29.707 -1.127 RESID 153 (E): H 9.924 9.924 8.425 1.499 RESID 154 (D): N 119.318 119.318 119.305 0.013 RESID 154 (D): HA 5.018 5.018 4.407 0.611 RESID 154 (D): CA 54.392 54.392 57.075 -2.683 RESID 154 (D): CB 42.290 42.290 40.688 1.602 RESID 154 (D): H 7.758 7.758 8.630 -0.872 RESID 155 (L): N 121.863 121.863 119.831 2.032 RESID 155 (L): HA 3.815 3.815 4.042 -0.227 RESID 155 (L): CA 59.170 59.170 57.894 1.276 RESID 155 (L): CB 42.628 42.628 42.084 0.544 RESID 155 (L): H 7.315 7.315 7.672 -0.357 RESID 156 (V): N 118.555 118.555 118.981 -0.426 RESID 156 (V): HA 3.255 3.255 3.546 -0.291 RESID 156 (V): CA 67.660 67.660 66.875 0.785 RESID 156 (V): CB 31.230 31.230 31.437 -0.207 RESID 156 (V): H 8.490 8.490 7.673 0.817 RESID 157 (E): N 118.568 118.568 119.016 -0.448 RESID 157 (E): HA 3.910 3.910 4.057 -0.147 RESID 157 (E): CA 59.420 59.420 59.396 0.024 RESID 157 (E): H 8.138 8.138 8.009 0.129 RESID 158 (E): N 118.484 118.484 120.905 -2.421 RESID 158 (E): HA 4.140 4.140 4.128 0.012 RESID 158 (E): CA 57.290 57.290 59.423 -2.133 RESID 158 (E): CB 29.474 29.474 29.418 0.056 RESID 158 (E): H 8.138 8.138 7.741 0.397 RESID 159 (I): N 119.508 119.508 119.611 -0.103 RESID 159 (I): HA 3.428 3.428 3.750 -0.322 RESID 159 (I): CA 65.890 65.890 65.085 0.805 RESID 159 (I): CB 30.000 30.000 37.739 -7.739 RESID 159 (I): H 8.482 8.482 7.950 0.532 RESID 160 (K): N 121.513 121.513 120.276 1.237 RESID 160 (K): HA 3.778 3.778 3.988 -0.210 RESID 160 (K): CA 60.850 60.850 59.517 1.333 RESID 160 (K): CB 32.250 32.250 32.187 0.063 RESID 160 (K): H 8.424 8.424 7.841 0.583 RESID 161 (R): N 118.966 118.966 117.641 1.325 RESID 161 (R): HA 4.069 4.069 4.105 -0.036 RESID 161 (R): CA 59.330 59.330 58.765 0.565 RESID 161 (R): CB 30.892 30.892 30.009 0.883 RESID 161 (R): H 8.248 8.248 7.918 0.330 RESID 162 (R): N 117.033 117.033 119.188 -2.155 RESID 162 (R): HA 4.242 4.242 4.180 0.062 RESID 162 (R): CA 58.058 58.058 58.530 -0.472 RESID 162 (R): CB 31.790 31.790 29.928 1.862 RESID 162 (R): H 7.811 7.811 7.841 -0.030 RESID 163 (T): N 108.588 108.588 107.908 0.680 RESID 163 (T): HA 4.549 4.549 4.503 0.046 RESID 163 (T): CA 61.820 61.820 61.945 -0.125 RESID 163 (T): CB 70.020 70.020 69.392 0.628 RESID 163 (T): H 7.831 7.831 8.070 -0.239 RESID 164 (G): N 110.640 110.640 111.656 -1.016 RESID 164 (G): CA 45.713 45.713 44.790 0.923 RESID 164 (G): H 7.847 7.847 7.756 0.091 RESID 165 (Q): N 120.993 120.993 121.330 -0.337 RESID 165 (Q): HA 3.942 3.942 4.674 -0.732 RESID 165 (Q): CA 56.077 56.077 52.836 3.241 RESID 165 (Q): CB 29.569 29.569 29.454 0.115 RESID 165 (Q): H 8.141 8.141 8.414 -0.273 RESID 167 (L): N 122.540 122.540 125.324 -2.784 RESID 167 (L): H 8.370 8.370 8.480 -0.110 RESID 168 (S): N 116.635 116.635 119.686 -3.051 RESID 168 (S): H 8.269 8.269 8.970 -0.701 RESID 169 (I): N 122.767 122.767 122.646 0.121 RESID 169 (I): H 8.165 8.165 8.053 0.112 N HA C CA CB H RESID 3 (R): 1.141 0.053 ----- -0.186 -0.199 -0.278 RESID 4 (A): 0.145 0.084 ----- 0.110 -0.052 -0.444 RESID 5 (A): -0.401 0.057 ----- -0.077 0.211 -0.342 RESID 6 (L): 3.723 0.050 ----- -0.122 0.636 0.109 RESID 7 (E): -1.159 -0.046 ----- -0.096 -0.087 0.078 RESID 8 (E): 1.879 0.056 ----- 0.495 0.225 -0.207 RESID 9 (L): -1.222 0.093 ----- 0.077 -0.391 0.243 RESID 10 (V): 1.512 -0.129 ----- 0.841 0.412 -0.011 RESID 11 (K): 2.769 0.126 ----- -0.365 -0.113 0.179 RESID 12 (L): 4.932 -0.035 ----- -0.016 0.734 0.667 RESID 13 (Q): 1.394 0.269 ----- -2.182 -1.921 0.828 RESID 14 (G): 2.407 ----- ----- 0.777 ----- -0.005 RESID 15 (E): 1.153 0.140 ----- -0.975 -0.089 -0.020 RESID 16 (R): 4.234 -0.063 ----- 0.015 -0.553 0.228 RESID 17 (V): -1.509 -0.303 ----- 1.164 -0.029 0.078 RESID 18 (R): 0.814 -0.171 ----- 0.330 0.471 -0.509 RESID 19 (G): -0.221 ----- ----- 0.348 ----- 0.371 RESID 20 (L): 1.956 -0.343 ----- 0.581 0.508 -0.338 RESID 21 (K): -2.456 0.173 ----- 0.410 0.329 0.119 RESID 22 (Q): 4.034 -0.099 ----- 0.309 -0.142 0.500 RESID 23 (Q): -2.163 -0.016 ----- -1.739 -0.452 -0.008 RESID 24 (K): 1.569 -0.639 ----- 1.585 -4.131 -0.261 RESID 25 (A): -3.941 0.094 ----- -1.420 3.340 -0.087 RESID 26 (S): 1.094 0.034 ----- 0.614 1.014 -0.194 RESID 27 (A): 2.621 -0.001 ----- 0.597 0.167 0.140 RESID 28 (E): -1.100 0.046 ----- 0.541 -0.110 0.300 RESID 29 (L): 3.142 -0.180 ----- -0.240 -0.324 -0.558 RESID 30 (I): -1.717 -0.270 ----- 1.234 0.259 -0.741 RESID 31 (E): -1.475 0.005 ----- -0.145 -0.029 -0.098 RESID 32 (E): 1.846 0.175 ----- -0.107 0.791 -0.281 RESID 33 (E): 0.183 0.079 ----- -0.579 -1.229 0.348 RESID 34 (V): 4.731 0.055 ----- 0.011 0.283 1.070 RESID 35 (A): 0.821 0.114 ----- 0.159 -1.166 -0.292 RESID 36 (K): -1.348 -0.064 ----- 0.421 0.491 -0.033 RESID 37 (L): -0.838 -0.061 ----- 0.581 -0.023 -0.699 RESID 38 (L): -1.060 0.080 ----- -0.057 -0.312 0.596 RESID 39 (K): 1.801 0.112 ----- -0.147 0.359 0.220 RESID 40 (L): 0.613 0.184 ----- -0.519 1.192 -0.410 RESID 41 (K): -1.270 -0.097 ----- 0.600 0.681 0.084 RESID 42 (A): -0.431 0.065 ----- -0.279 -0.090 0.230 RESID 43 (Q): -0.859 0.042 ----- -0.971 0.767 0.121 RESID 44 (L): 2.108 0.329 ----- -0.810 0.395 -0.141 RESID 45 (G): 0.589 ----- ----- -0.587 ----- 0.074 RESID 46 (P): ----- -0.299 ----- 0.625 -0.219 ----- RESID 47 (D): 1.548 -0.349 ----- 0.722 -2.302 0.059 RESID 48 (E): -0.157 -0.068 ----- 0.150 -0.342 -0.095 RESID 49 (S): 0.906 0.145 ----- -1.024 0.531 -0.102 RESID 50 (K): 1.490 0.323 ----- -1.650 -2.069 -0.219 RESID 51 (Q): 4.482 -0.165 ----- 0.839 0.909 0.557 RESID 52 (K): 1.762 -0.239 ----- 1.492 -0.757 -0.114 RESID 53 (F): 4.739 0.462 ----- -0.662 1.960 -0.692 RESID 54 (V): 1.679 -0.206 ----- -0.263 1.460 0.018 RESID 55 (L): 3.144 -0.390 ----- 0.477 -0.979 0.134 RESID 56 (K): 1.102 0.249 ----- -0.849 0.096 -0.239 RESID 57 (T): -3.165 -0.293 ----- -1.765 2.036 -0.366 RESID 59 (K): 1.638 -0.131 ----- 0.622 -0.915 0.244 RESID 60 (A): 1.609 -0.099 ----- -0.708 0.186 -0.176 RESID 61 (L): 0.880 0.140 ----- -0.374 0.508 0.456 RESID 62 (E): 4.057 0.189 ----- 0.570 0.267 0.168 RESID 64 (K): -4.167 -0.415 ----- 0.640 -2.761 -0.297 RESID 65 (I): 1.562 -0.071 ----- -1.613 -0.037 -0.420 RESID 66 (R): 7.151 -0.062 ----- 0.191 -0.457 0.501 RESID 67 (T): 2.398 0.079 ----- -0.759 -0.354 0.171 RESID 68 (T): 0.180 -0.118 ----- -1.905 -0.220 -0.456 RESID 69 (E): 5.655 0.113 ----- -0.369 1.022 0.395 RESID 70 (T): 7.197 -0.304 ----- 1.917 -0.773 0.348 RESID 71 (Q): 3.783 -0.201 ----- 0.477 2.293 0.316 RESID 72 (V): -5.851 0.123 ----- -0.996 0.345 -0.480 RESID 73 (L): 3.489 0.263 ----- -0.036 -0.485 -0.060 RESID 74 (V): 1.471 0.502 ----- 1.102 -0.563 0.768 RESID 75 (A): 1.814 0.357 ----- 0.517 1.608 0.316 RESID 76 (S): -2.370 0.355 ----- -0.569 0.493 0.096 RESID 77 (A): 0.811 0.128 ----- 0.840 0.602 0.576 RESID 78 (Q): -2.086 0.022 ----- 1.615 0.426 0.259 RESID 81 (L): ----- 0.530 ----- -7.582 0.578 ----- RESID 82 (L): ----- 0.444 ----- ----- ----- ----- RESID 83 (E): ----- -0.212 ----- ----- ----- ----- RESID 85 (R): 0.549 -0.222 ----- 1.377 2.018 -0.068 RESID 86 (L): -0.727 -0.174 ----- -0.377 -0.269 0.475 RESID 87 (K): 1.561 0.030 ----- -0.164 0.571 0.248 RESID 88 (L): -1.057 0.100 ----- -0.162 -0.069 -0.293 RESID 89 (V): 0.456 -0.328 ----- 1.747 0.902 -0.293 RESID 90 (S): -1.783 0.089 ----- 0.086 -0.022 -0.456 RESID 91 (E): ----- 0.045 ----- 0.227 0.484 ----- RESID 92 (L): -0.224 -0.060 ----- -0.595 -1.678 0.520 RESID 93 (Q): 1.929 0.194 ----- 0.104 -0.453 0.279 RESID 94 (D): 3.334 -0.046 ----- 0.810 -0.864 0.155 RESID 95 (A): -0.428 0.130 ----- -1.783 0.147 -0.375 RESID 96 (G): -0.534 ----- ----- 0.484 ----- 0.316 RESID 97 (I): 5.233 -0.095 ----- 0.245 -0.389 0.552 RESID 98 (K): 3.854 0.123 ----- -0.227 -0.680 -0.034 RESID 99 (A): 2.121 0.350 ----- -1.175 2.954 -0.202 RESID 100 (E): 1.212 0.075 ----- -0.857 1.344 -0.162 RESID 101 (L): 2.545 -0.068 ----- 0.786 0.593 0.006 RESID 102 (L): -2.817 -0.669 ----- 4.929 -4.083 1.039 RESID 103 (Y): 4.726 -0.391 ----- -0.251 -0.059 -0.849 RESID 104 (K): -1.501 -0.223 ----- 1.228 -1.107 0.200 RESID 110 (L): ----- 0.098 ----- ----- ----- ----- RESID 112 (Q): ----- 0.006 ----- ----- ----- ----- RESID 113 (L): 0.854 -0.214 ----- 0.374 -0.542 -0.287 RESID 114 (Q): 1.444 0.033 ----- -0.291 -0.555 0.152 RESID 115 (Y): 1.382 0.049 ----- -0.392 -0.507 -0.330 RESID 116 (C): -3.297 -0.120 ----- 1.350 -0.284 -0.393 RESID 117 (E): 0.683 -0.257 ----- -0.086 0.098 -0.425 RESID 118 (E): 1.307 -0.238 ----- 0.846 -0.039 0.144 RESID 119 (A): -0.948 -0.001 ----- -0.935 -0.819 0.568 RESID 120 (G): 3.124 ----- ----- 2.286 ----- -0.324 RESID 121 (I): 13.321 -0.546 ----- 0.485 3.522 -0.308 RESID 123 (L): 2.885 0.793 ----- -0.057 1.174 -0.854 RESID 124 (V): -2.993 0.297 ----- -0.805 -1.791 0.390 RESID 125 (A): 5.984 0.128 ----- -1.569 -2.596 0.706 RESID 126 (I): 1.884 -0.140 ----- 0.367 2.188 0.741 RESID 127 (I): ----- 0.529 ----- -3.012 2.156 ----- RESID 129 (E): -2.760 0.142 ----- 0.681 0.739 0.612 RESID 130 (Q): 2.043 -0.195 ----- -0.731 -0.002 0.385 RESID 131 (E): -0.016 -0.164 ----- 1.984 -1.364 0.807 RESID 132 (L): -2.070 0.330 ----- -2.391 -0.265 -0.040 RESID 133 (K): 2.265 -0.086 ----- 0.999 -0.200 -0.084 RESID 134 (D): 1.494 0.055 ----- -0.719 -0.276 0.038 RESID 135 (G): 3.585 ----- ----- 1.552 ----- -0.120 RESID 136 (V): 0.082 0.908 ----- -1.766 1.629 0.580 RESID 137 (I): 0.819 -0.316 ----- -1.933 0.990 0.875 RESID 138 (K): 2.206 -0.155 ----- 1.045 -2.307 -0.730 RESID 139 (L): 2.201 0.627 ----- -0.757 1.886 1.241 RESID 140 (R): 1.188 0.810 ----- -2.890 -2.418 1.341 RESID 142 (V): 10.450 -0.200 ----- 0.559 1.436 0.621 RESID 143 (T): -4.726 0.028 ----- 4.240 1.071 0.422 RESID 144 (S): -0.753 0.088 ----- -2.050 1.007 -0.610 RESID 145 (R): -3.571 -0.838 ----- 1.798 -4.550 -0.034 RESID 146 (E): 4.433 -0.032 ----- -0.541 -0.091 -1.072 RESID 147 (E): 5.683 0.666 ----- -0.224 0.926 0.482 RESID 148 (V): 0.527 0.254 ----- -0.639 -0.282 0.516 RESID 149 (D): 1.383 0.165 ----- 0.452 -0.377 -0.012 RESID 150 (V): 4.439 -0.383 ----- 0.285 -0.718 0.282 RESID 151 (R): 5.782 -0.310 ----- 1.726 -0.413 0.346 RESID 152 (R): 4.387 -0.112 ----- -0.268 1.189 -0.339 RESID 153 (E): -1.232 0.126 ----- -0.981 -1.127 1.499 RESID 154 (D): 0.013 0.611 ----- -2.683 1.602 -0.872 RESID 155 (L): 2.032 -0.227 ----- 1.276 0.544 -0.357 RESID 156 (V): -0.426 -0.291 ----- 0.785 -0.207 0.817 RESID 157 (E): -0.448 -0.147 ----- 0.024 ----- 0.129 RESID 158 (E): -2.421 0.012 ----- -2.133 0.056 0.397 RESID 159 (I): -0.103 -0.322 ----- 0.805 -7.739 0.532 RESID 160 (K): 1.237 -0.210 ----- 1.333 0.063 0.583 RESID 161 (R): 1.325 -0.036 ----- 0.565 0.883 0.330 RESID 162 (R): -2.155 0.062 ----- -0.472 1.862 -0.030 RESID 163 (T): 0.680 0.046 ----- -0.125 0.628 -0.239 RESID 164 (G): -1.016 ----- ----- 0.923 ----- 0.091 RESID 165 (Q): -0.337 -0.732 ----- 3.241 0.115 -0.273 RESID 167 (L): -2.784 ----- ----- ----- ----- -0.110 RESID 168 (S): -3.051 ----- ----- ----- ----- -0.701 RESID 169 (I): 0.121 ----- ----- ----- ----- 0.112 DATA CS_STAT_INFO N RMS: 2.955 ppm Count: 145 Average Difference: -1.045 +/- 2.773 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 157 Average Difference: 0.002 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.358 ppm Count: 146 Average Difference: -0.017 +/- 1.363 ppm DATA CS_STAT_INFO CB RMS: 1.420 ppm Count: 138 Average Difference: 0.012 +/- 1.425 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 145 Average Difference: -0.073 +/- 0.458 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.329 120.329 120.942 -0.613 RESID 2 (E): HA 4.142 4.142 4.447 -0.305 RESID 2 (E): CA 59.070 59.070 56.777 2.293 RESID 2 (E): CB 29.500 29.500 30.867 -1.367 RESID 2 (E): H 8.498 8.498 8.528 -0.030 RESID 3 (R): N 121.547 121.547 120.792 0.755 RESID 3 (R): HA 4.024 4.024 4.064 -0.040 RESID 3 (R): CA 59.240 59.240 59.501 -0.261 RESID 3 (R): CB 29.950 29.950 29.930 0.020 RESID 3 (R): H 8.238 8.238 8.491 -0.253 RESID 4 (A): N 121.449 121.449 122.238 -0.789 RESID 4 (A): HA 4.203 4.203 4.140 0.063 RESID 4 (A): CA 55.039 55.039 54.930 0.109 RESID 4 (A): CB 17.910 17.910 17.976 -0.066 RESID 4 (A): H 8.068 8.068 8.400 -0.332 RESID 5 (A): N 121.000 121.000 121.425 -0.425 RESID 5 (A): HA 4.218 4.218 4.133 0.085 RESID 5 (A): CA 54.743 54.743 54.839 -0.096 RESID 5 (A): CB 18.410 18.410 18.134 0.276 RESID 5 (A): H 7.831 7.831 8.295 -0.464 RESID 6 (L): N 121.402 121.402 118.168 3.234 RESID 6 (L): HA 4.161 4.161 3.958 0.203 RESID 6 (L): CA 57.950 57.950 58.277 -0.327 RESID 6 (L): CB 42.041 42.041 41.248 0.793 RESID 6 (L): H 7.919 7.919 7.995 -0.075 RESID 7 (E): N 119.203 119.203 119.831 -0.628 RESID 7 (E): HA 3.858 3.858 3.873 -0.015 RESID 7 (E): CA 60.230 60.230 60.192 0.038 RESID 7 (E): CB 29.540 29.540 29.475 0.065 RESID 7 (E): H 8.706 8.706 8.539 0.167 RESID 8 (E): N 120.194 120.194 119.659 0.535 RESID 8 (E): HA 4.195 4.195 4.141 0.054 RESID 8 (E): CA 59.170 59.170 58.800 0.370 RESID 8 (E): CB 29.460 29.460 29.306 0.154 RESID 8 (E): H 7.761 7.761 7.970 -0.209 RESID 9 (L): N 120.526 120.526 120.392 0.134 RESID 9 (L): HA 4.164 4.164 4.078 0.086 RESID 9 (L): CA 58.120 58.120 58.113 0.007 RESID 9 (L): CB 41.788 41.788 42.121 -0.333 RESID 9 (L): H 7.913 7.913 7.746 0.167 RESID 10 (V): N 120.804 120.804 119.918 0.886 RESID 10 (V): HA 3.457 3.457 3.401 0.056 RESID 10 (V): CA 67.030 67.030 67.090 -0.060 RESID 10 (V): CB 32.047 32.047 31.291 0.756 RESID 10 (V): H 8.570 8.570 8.281 0.289 RESID 11 (K): N 123.175 123.175 120.321 2.854 RESID 11 (K): HA 4.044 4.044 3.977 0.067 RESID 11 (K): CA 59.870 59.870 59.855 0.015 RESID 11 (K): CB 32.392 32.392 32.361 0.031 RESID 11 (K): H 7.909 7.909 7.583 0.326 RESID 12 (L): N 120.772 120.772 117.453 3.319 RESID 12 (L): HA 4.106 4.106 4.056 0.050 RESID 12 (L): CA 57.920 57.920 57.479 0.441 RESID 12 (L): CB 41.837 41.837 41.684 0.153 RESID 12 (L): H 8.436 8.436 7.744 0.692 RESID 13 (Q): N 121.677 121.677 119.278 2.399 RESID 13 (Q): HA 4.334 4.334 4.111 0.223 RESID 13 (Q): CA 57.400 57.400 59.383 -1.983 RESID 13 (Q): CB 26.520 26.520 28.447 -1.927 RESID 13 (Q): H 8.710 8.710 7.460 1.250 RESID 14 (G): N 109.543 109.543 107.740 1.803 RESID 14 (G): CA 47.563 47.563 46.753 0.810 RESID 14 (G): H 8.714 8.714 8.516 0.198 RESID 15 (E): N 123.144 123.144 121.656 1.488 RESID 15 (E): HA 4.148 4.148 4.040 0.108 RESID 15 (E): CA 58.970 58.970 59.819 -0.849 RESID 15 (E): CB 29.460 29.460 29.397 0.063 RESID 15 (E): H 7.913 7.913 7.893 0.020 RESID 16 (R): N 123.135 123.135 119.611 3.524 RESID 16 (R): HA 4.138 4.138 4.077 0.061 RESID 16 (R): CA 58.970 58.970 59.224 -0.254 RESID 16 (R): CB 29.400 29.400 30.303 -0.903 RESID 16 (R): H 8.104 8.104 7.752 0.352 RESID 17 (V): N 119.501 119.501 119.880 -0.379 RESID 17 (V): HA 3.413 3.413 3.819 -0.406 RESID 17 (V): CA 67.450 67.450 65.540 1.910 RESID 17 (V): CB 32.058 32.058 31.217 0.841 RESID 17 (V): H 8.192 8.192 7.803 0.389 RESID 18 (R): N 119.372 119.372 119.953 -0.581 RESID 18 (R): HA 3.934 3.934 4.041 -0.107 RESID 18 (R): CA 60.060 60.060 59.953 0.108 RESID 18 (R): CB 30.272 30.272 29.951 0.321 RESID 18 (R): H 7.980 7.980 7.974 0.006 RESID 19 (G): N 107.241 107.241 106.185 1.056 RESID 19 (G): CA 47.362 47.362 46.526 0.836 RESID 19 (G): H 8.362 8.362 8.018 0.344 RESID 20 (L): N 122.627 122.627 123.822 -1.195 RESID 20 (L): HA 4.049 4.049 4.113 -0.064 RESID 20 (L): CA 57.890 57.890 57.829 0.061 RESID 20 (L): CB 42.420 42.420 42.055 0.365 RESID 20 (L): H 8.049 8.049 8.083 -0.034 RESID 21 (K): N 118.255 118.255 118.142 0.113 RESID 21 (K): HA 4.058 4.058 4.312 -0.254 RESID 21 (K): CA 60.010 60.010 58.541 1.470 RESID 21 (K): CB 32.594 32.594 31.816 0.778 RESID 21 (K): H 8.123 8.123 8.258 -0.135 RESID 22 (Q): N 121.183 121.183 119.766 1.417 RESID 22 (Q): HA 4.087 4.087 4.199 -0.112 RESID 22 (Q): CA 58.760 58.760 58.437 0.323 RESID 22 (Q): CB 28.600 28.600 29.099 -0.499 RESID 22 (Q): H 8.234 8.234 7.855 0.379 RESID 23 (Q): N 116.219 116.219 116.768 -0.549 RESID 23 (Q): HA 4.263 4.263 4.293 -0.030 RESID 23 (Q): CA 55.678 55.678 57.173 -1.495 RESID 23 (Q): CB 29.270 29.270 29.971 -0.701 RESID 23 (Q): H 7.820 7.820 8.000 -0.180 RESID 24 (K): N 117.349 117.349 114.814 2.535 RESID 24 (K): HA 3.912 3.912 4.537 -0.625 RESID 24 (K): CA 57.030 57.030 55.357 1.673 RESID 24 (K): CB 28.850 28.850 32.882 -4.032 RESID 24 (K): H 7.884 7.884 7.828 0.056 RESID 25 (A): N 119.909 119.909 123.700 -3.791 RESID 25 (A): HA 4.279 4.279 4.046 0.233 RESID 25 (A): CA 52.020 52.020 53.977 -1.957 RESID 25 (A): CB 21.320 21.320 17.565 3.755 RESID 25 (A): H 7.620 7.620 7.567 0.053 RESID 26 (S): N 113.188 113.188 112.732 0.456 RESID 26 (S): HA 4.244 4.244 4.105 0.139 RESID 26 (S): CA 58.390 58.390 57.926 0.464 RESID 26 (S): CB 63.830 63.830 62.141 1.689 RESID 26 (S): H 8.228 8.228 8.447 -0.219 RESID 27 (A): N 127.550 127.550 124.533 3.017 RESID 27 (A): HA 3.984 3.984 3.948 0.036 RESID 27 (A): CA 55.582 55.582 55.017 0.565 RESID 27 (A): CB 18.770 18.770 18.514 0.256 RESID 27 (A): H 8.769 8.769 8.648 0.121 RESID 28 (E): N 117.317 117.317 117.704 -0.387 RESID 28 (E): HA 4.074 4.074 4.051 0.023 RESID 28 (E): CA 59.700 59.700 59.127 0.573 RESID 28 (E): CB 29.080 29.080 29.331 -0.251 RESID 28 (E): H 8.830 8.830 8.667 0.163 RESID 29 (L): N 122.971 122.971 120.162 2.809 RESID 29 (L): HA 4.311 4.311 4.125 0.186 RESID 29 (L): CA 57.570 57.570 57.735 -0.165 RESID 29 (L): CB 41.605 41.605 41.243 0.362 RESID 29 (L): H 7.401 7.401 7.977 -0.576 RESID 30 (I): N 118.784 118.784 120.349 -1.565 RESID 30 (I): HA 3.397 3.397 3.680 -0.283 RESID 30 (I): CA 66.310 66.310 63.912 2.398 RESID 30 (I): CB 37.823 37.823 36.190 1.633 RESID 30 (I): H 8.019 8.019 9.022 -1.003 RESID 31 (E): N 118.215 118.215 119.027 -0.812 RESID 31 (E): HA 3.968 3.968 4.024 -0.056 RESID 31 (E): CA 59.840 59.840 59.760 0.080 RESID 31 (E): CB 29.440 29.440 29.171 0.269 RESID 31 (E): H 8.367 8.367 8.272 0.095 RESID 32 (E): N 120.284 120.284 120.649 -0.365 RESID 32 (E): HA 4.154 4.154 4.100 0.054 RESID 32 (E): CA 59.380 59.380 59.565 -0.185 RESID 32 (E): CB 29.840 29.840 29.730 0.110 RESID 32 (E): H 7.667 7.667 7.803 -0.136 RESID 33 (E): N 120.010 120.010 120.017 -0.007 RESID 33 (E): HA 4.218 4.218 4.062 0.156 RESID 33 (E): CA 58.380 58.380 59.589 -1.209 RESID 33 (E): CB 28.180 28.180 29.831 -1.651 RESID 33 (E): H 8.156 8.156 8.357 -0.201 RESID 34 (V): N 125.322 125.322 119.830 5.492 RESID 34 (V): HA 3.642 3.642 3.609 0.033 RESID 34 (V): CA 66.850 66.850 66.701 0.149 RESID 34 (V): CB 31.840 31.840 31.309 0.531 RESID 34 (V): H 9.243 9.243 8.412 0.831 RESID 35 (A): N 123.214 123.214 121.104 2.110 RESID 35 (A): HA 4.098 4.098 3.947 0.151 RESID 35 (A): CA 55.742 55.742 55.384 0.358 RESID 35 (A): CB 17.250 17.250 18.218 -0.968 RESID 35 (A): H 8.160 8.160 7.697 0.463 RESID 36 (K): N 117.979 117.979 118.989 -1.010 RESID 36 (K): HA 3.995 3.995 3.989 0.006 RESID 36 (K): CA 59.800 59.800 59.276 0.524 RESID 36 (K): CB 32.862 32.862 32.271 0.591 RESID 36 (K): H 7.607 7.607 7.824 -0.217 RESID 37 (L): N 120.957 120.957 121.550 -0.593 RESID 37 (L): HA 4.003 4.003 4.011 -0.008 RESID 37 (L): CA 58.510 58.510 58.068 0.442 RESID 37 (L): CB 42.030 42.030 41.829 0.201 RESID 37 (L): H 7.762 7.762 8.210 -0.448 RESID 38 (L): N 118.910 118.910 118.680 0.230 RESID 38 (L): HA 3.976 3.976 3.797 0.179 RESID 38 (L): CA 58.270 58.270 58.227 0.042 RESID 38 (L): CB 40.958 40.958 41.162 -0.204 RESID 38 (L): H 8.636 8.636 7.744 0.892 RESID 39 (K): N 120.804 120.804 119.035 1.769 RESID 39 (K): HA 4.080 4.080 3.976 0.104 RESID 39 (K): CA 59.451 59.451 59.086 0.365 RESID 39 (K): CB 32.658 32.658 32.019 0.639 RESID 39 (K): H 7.864 7.864 7.687 0.177 RESID 40 (L): N 120.940 120.940 121.510 -0.570 RESID 40 (L): HA 4.110 4.110 3.928 0.182 RESID 40 (L): CA 57.940 57.940 58.090 -0.150 RESID 40 (L): CB 43.086 43.086 41.755 1.331 RESID 40 (L): H 7.831 7.831 8.420 -0.589 RESID 41 (K): N 117.563 117.563 118.747 -1.184 RESID 41 (K): HA 3.850 3.850 3.946 -0.096 RESID 41 (K): CA 60.080 60.080 59.505 0.576 RESID 41 (K): CB 32.503 32.503 31.866 0.637 RESID 41 (K): H 8.493 8.493 8.265 0.228 RESID 42 (A): N 121.396 121.396 121.000 0.396 RESID 42 (A): HA 4.189 4.189 4.232 -0.043 RESID 42 (A): CA 54.280 54.280 54.303 -0.023 RESID 42 (A): CB 17.900 17.900 18.140 -0.240 RESID 42 (A): H 7.918 7.918 7.651 0.267 RESID 43 (Q): N 116.883 116.883 118.485 -1.602 RESID 43 (Q): HA 4.136 4.136 4.082 0.054 RESID 43 (Q): CA 57.410 57.410 58.045 -0.635 RESID 43 (Q): CB 29.580 29.580 28.615 0.965 RESID 43 (Q): H 7.591 7.591 7.794 -0.203 RESID 44 (L): N 119.828 119.828 118.060 1.768 RESID 44 (L): HA 4.208 4.208 4.027 0.181 RESID 44 (L): CA 56.077 56.077 57.258 -1.181 RESID 44 (L): CB 42.427 42.427 42.754 -0.327 RESID 44 (L): H 7.574 7.574 7.758 -0.184 RESID 45 (G): N 106.906 106.906 101.914 4.992 RESID 45 (G): CA 44.524 44.524 44.250 0.274 RESID 45 (G): H 7.687 7.687 7.548 0.139 RESID 46 (P): HA 4.447 4.447 4.546 -0.099 RESID 46 (P): CA 63.110 63.110 62.491 0.619 RESID 46 (P): CB 32.430 32.430 32.365 0.065 RESID 47 (D): N 121.060 121.060 118.969 2.091 RESID 47 (D): HA 4.578 4.578 4.311 0.267 RESID 47 (D): CA 54.482 54.482 55.197 -0.715 RESID 47 (D): CB 41.003 41.003 41.621 -0.618 RESID 47 (D): H 8.446 8.446 8.606 -0.160 RESID 48 (E): N 123.347 123.347 124.039 -0.692 RESID 48 (E): HA 4.244 4.244 4.260 -0.016 RESID 48 (E): CA 56.930 56.930 58.001 -1.071 RESID 48 (E): CB 30.547 30.547 30.109 0.438 RESID 48 (E): H 8.577 8.577 8.806 -0.229 RESID 49 (S): N 116.751 116.751 114.649 2.102 RESID 49 (S): HA 4.349 4.349 4.187 0.162 RESID 49 (S): CA 59.380 59.380 59.507 -0.127 RESID 49 (S): CB 63.460 63.460 63.053 0.407 RESID 49 (S): H 8.399 8.399 8.377 0.022 RESID 50 (K): N 121.935 121.935 120.186 1.749 RESID 50 (K): HA 4.441 4.441 4.114 0.327 RESID 50 (K): CA 56.520 56.520 56.803 -0.284 RESID 50 (K): CB 30.455 30.455 32.826 -2.371 RESID 50 (K): H 8.058 8.058 7.591 0.467 RESID 51 (Q): N 122.155 122.155 116.616 5.539 RESID 51 (Q): HA 4.203 4.203 3.855 0.348 RESID 51 (Q): CA 57.209 57.209 56.572 0.637 RESID 51 (Q): CB 30.788 30.788 27.045 3.743 RESID 51 (Q): H 8.273 8.273 8.173 0.100 RESID 52 (K): N 122.761 122.761 120.967 1.794 RESID 52 (K): HA 4.315 4.315 4.274 0.041 RESID 52 (K): CA 56.480 56.480 55.485 0.995 RESID 52 (K): CB 32.922 32.922 33.260 -0.338 RESID 52 (K): H 8.251 8.251 7.731 0.520 RESID 53 (F): N 121.326 121.326 123.291 -1.965 RESID 53 (F): HA 4.644 4.644 4.636 0.008 RESID 53 (F): CA 57.640 57.640 57.573 0.067 RESID 53 (F): CB 39.588 39.588 39.043 0.545 RESID 53 (F): H 8.153 8.153 8.680 -0.527 RESID 54 (V): N 122.941 122.941 118.964 3.977 RESID 54 (V): HA 4.043 4.043 3.822 0.221 RESID 54 (V): CA 61.980 61.980 63.221 -1.241 RESID 54 (V): CB 33.181 33.181 32.072 1.109 RESID 54 (V): H 7.960 7.960 7.522 0.438 RESID 55 (L): N 126.751 126.751 122.687 4.064 RESID 55 (L): HA 4.313 4.313 4.506 -0.193 RESID 55 (L): CA 55.060 55.060 53.845 1.215 RESID 55 (L): CB 42.315 42.315 41.764 0.551 RESID 55 (L): H 8.226 8.226 8.308 -0.082 RESID 56 (K): N 123.614 123.614 121.157 2.457 RESID 56 (K): HA 4.372 4.372 4.328 0.044 RESID 56 (K): CA 55.912 55.912 57.089 -1.177 RESID 56 (K): CB 33.191 33.191 32.996 0.195 RESID 56 (K): H 8.320 8.320 7.992 0.328 RESID 57 (T): N 115.794 115.794 120.571 -4.777 RESID 57 (T): HA 4.349 4.349 4.696 -0.347 RESID 57 (T): CA 58.960 58.960 59.526 -0.566 RESID 57 (T): CB 70.740 70.740 69.549 1.191 RESID 57 (T): H 7.892 7.892 8.204 -0.312 RESID 59 (K): N 121.755 121.755 120.444 1.311 RESID 59 (K): HA 4.227 4.227 4.217 0.010 RESID 59 (K): CA 56.520 56.520 56.678 -0.158 RESID 59 (K): CB 33.094 33.094 32.637 0.457 RESID 59 (K): H 8.300 8.300 8.371 -0.071 RESID 60 (A): N 125.263 125.263 128.417 -3.154 RESID 60 (A): HA 4.278 4.278 4.479 -0.201 RESID 60 (A): CA 52.864 52.864 52.041 0.823 RESID 60 (A): CB 18.980 18.980 19.204 -0.224 RESID 60 (A): H 8.290 8.290 8.446 -0.156 RESID 61 (L): N 121.255 121.255 121.414 -0.159 RESID 61 (L): HA 4.280 4.280 4.429 -0.149 RESID 61 (L): CA 55.585 55.585 54.979 0.606 RESID 61 (L): CB 42.245 42.245 42.385 -0.140 RESID 61 (L): H 8.144 8.144 7.697 0.447 RESID 62 (E): N 121.401 121.401 122.716 -1.315 RESID 62 (E): HA 4.276 4.276 4.487 -0.211 RESID 62 (E): CA 56.930 56.930 55.916 1.014 RESID 62 (E): CB 30.235 30.235 29.917 0.318 RESID 62 (E): H 8.266 8.266 8.538 -0.272 RESID 64 (K): N 120.575 120.575 125.280 -4.705 RESID 64 (K): HA 4.244 4.244 4.400 -0.156 RESID 64 (K): CA 56.085 56.085 56.167 -0.082 RESID 64 (K): CB 29.470 29.470 32.731 -3.261 RESID 64 (K): H 8.106 8.106 8.531 -0.425 RESID 65 (I): N 122.492 122.492 124.820 -2.328 RESID 65 (I): HA 4.140 4.140 4.363 -0.223 RESID 65 (I): CA 61.180 61.180 60.778 0.402 RESID 65 (I): CB 38.550 38.550 40.520 -1.970 RESID 65 (I): H 8.135 8.135 8.385 -0.250 RESID 66 (R): N 125.714 125.714 128.117 -2.403 RESID 66 (R): HA 4.468 4.468 4.556 -0.088 RESID 66 (R): CA 56.067 56.067 55.529 0.538 RESID 66 (R): CB 31.026 31.026 31.350 -0.324 RESID 66 (R): H 8.402 8.402 8.569 -0.167 RESID 67 (T): N 115.622 115.622 117.618 -1.996 RESID 67 (T): HA 4.445 4.445 4.006 0.439 RESID 67 (T): CA 61.650 61.650 63.416 -1.766 RESID 67 (T): CB 69.620 69.620 68.519 1.101 RESID 67 (T): H 8.281 8.281 8.556 -0.275 RESID 68 (T): N 116.774 116.774 119.937 -3.163 RESID 68 (T): HA 4.503 4.503 4.420 0.083 RESID 68 (T): CA 61.050 61.050 62.743 -1.693 RESID 68 (T): CB 69.210 69.210 69.313 -0.103 RESID 68 (T): H 8.076 8.076 8.219 -0.143 RESID 69 (E): N 124.048 124.048 122.178 1.870 RESID 69 (E): HA 4.376 4.376 4.514 -0.138 RESID 69 (E): CA 56.400 56.400 56.542 -0.142 RESID 69 (E): CB 30.618 30.618 30.672 -0.054 RESID 69 (E): H 8.515 8.515 8.387 0.128 RESID 70 (T): N 118.988 118.988 111.820 7.168 RESID 70 (T): HA 3.741 3.741 4.637 -0.896 RESID 70 (T): CA 64.680 64.680 60.988 3.692 RESID 70 (T): CB 68.770 68.770 69.872 -1.102 RESID 70 (T): H 8.259 8.259 7.394 0.865 RESID 71 (Q): N 125.858 125.858 128.607 -2.749 RESID 71 (Q): HA 4.294 4.294 4.594 -0.300 RESID 71 (Q): CA 57.400 57.400 57.301 0.099 RESID 71 (Q): CB 32.071 32.071 31.161 0.910 RESID 71 (Q): H 8.795 8.795 8.839 -0.044 RESID 72 (V): N 113.505 113.505 110.495 3.010 RESID 72 (V): HA 4.898 4.898 5.369 -0.471 RESID 72 (V): CA 58.620 58.620 59.142 -0.522 RESID 72 (V): CB 35.404 35.404 35.466 -0.062 RESID 72 (V): H 7.325 7.325 7.610 -0.285 RESID 73 (L): N 128.725 128.725 120.566 8.159 RESID 73 (L): HA 5.092 5.092 4.705 0.387 RESID 73 (L): CA 52.740 52.740 54.328 -1.588 RESID 73 (L): CB 45.081 45.081 46.736 -1.655 RESID 73 (L): H 8.170 8.170 8.032 0.138 RESID 74 (V): N 127.634 127.634 118.765 8.869 RESID 74 (V): HA 4.766 4.766 5.152 -0.386 RESID 74 (V): CA 62.090 62.090 60.160 1.930 RESID 74 (V): CB 31.690 31.690 32.592 -0.902 RESID 74 (V): H 8.913 8.913 8.365 0.548 RESID 75 (A): N 132.602 132.602 129.960 2.642 RESID 75 (A): HA 4.807 4.807 4.702 0.105 RESID 75 (A): CA 50.900 50.900 49.986 0.914 RESID 75 (A): CB 23.920 23.920 21.635 2.285 RESID 75 (A): H 9.421 9.421 8.563 0.858 RESID 76 (S): N 111.274 111.274 115.082 -3.808 RESID 76 (S): HA 4.951 4.951 5.227 -0.276 RESID 76 (S): CA 56.940 56.940 56.231 0.709 RESID 76 (S): CB 65.960 65.960 64.935 1.025 RESID 76 (S): H 8.106 8.106 8.615 -0.509 RESID 77 (A): N 125.393 125.393 124.872 0.521 RESID 77 (A): HA 4.461 4.461 4.634 -0.173 RESID 77 (A): CA 52.754 52.754 53.187 -0.433 RESID 77 (A): CB 19.740 19.740 20.012 -0.272 RESID 77 (A): H 9.004 9.004 8.738 0.266 RESID 78 (Q): N 116.290 116.290 117.881 -1.591 RESID 78 (Q): HA 4.443 4.443 4.524 -0.081 RESID 78 (Q): CA 56.630 56.630 55.130 1.500 RESID 78 (Q): CB 30.553 30.553 30.341 0.212 RESID 78 (Q): H 7.985 7.985 8.366 -0.381 RESID 81 (L): HA 4.563 4.563 4.847 -0.284 RESID 81 (L): CA 47.000 47.000 53.771 -6.771 RESID 81 (L): CB 41.021 41.021 43.736 -2.715 RESID 82 (L): HA 4.798 4.798 4.483 0.315 RESID 83 (E): HA 3.906 3.906 4.006 -0.100 RESID 85 (R): N 119.948 119.948 118.664 1.284 RESID 85 (R): HA 3.871 3.871 4.065 -0.194 RESID 85 (R): CA 60.680 60.680 58.478 2.202 RESID 85 (R): CB 31.921 31.921 29.966 1.955 RESID 85 (R): H 8.229 8.229 7.920 0.309 RESID 86 (L): N 120.227 120.227 120.811 -0.584 RESID 86 (L): HA 3.826 3.826 4.013 -0.187 RESID 86 (L): CA 58.190 58.190 57.872 0.318 RESID 86 (L): CB 41.588 41.588 41.789 -0.201 RESID 86 (L): H 8.459 8.459 8.680 -0.221 RESID 87 (K): N 120.470 120.470 119.912 0.558 RESID 87 (K): HA 4.021 4.021 4.120 -0.099 RESID 87 (K): CA 59.380 59.380 59.527 -0.147 RESID 87 (K): CB 32.898 32.898 32.614 0.284 RESID 87 (K): H 7.945 7.945 7.843 0.102 RESID 88 (L): N 119.799 119.799 121.004 -1.205 RESID 88 (L): HA 4.207 4.207 4.096 0.111 RESID 88 (L): CA 57.680 57.680 58.141 -0.461 RESID 88 (L): CB 41.225 41.225 42.353 -1.128 RESID 88 (L): H 7.547 7.547 7.780 -0.233 RESID 89 (V): N 118.828 118.828 115.413 3.415 RESID 89 (V): HA 3.318 3.318 3.542 -0.224 RESID 89 (V): CA 67.750 67.750 66.743 1.007 RESID 89 (V): CB 31.378 31.378 31.451 -0.073 RESID 89 (V): H 8.347 8.347 8.380 -0.033 RESID 90 (S): N 114.835 114.835 117.230 -2.395 RESID 90 (S): HA 4.207 4.207 4.010 0.197 RESID 90 (S): CA 62.000 62.000 61.514 0.486 RESID 90 (S): CB 62.770 62.770 62.743 0.027 RESID 90 (S): H 7.942 7.942 7.830 0.112 RESID 91 (E): HA 4.043 4.043 4.014 0.029 RESID 91 (E): CA 59.440 59.440 59.214 0.226 RESID 91 (E): CB 30.234 30.234 29.583 0.651 RESID 92 (L): N 119.720 119.720 118.178 1.542 RESID 92 (L): HA 3.948 3.948 4.038 -0.090 RESID 92 (L): CA 58.120 58.120 57.340 0.780 RESID 92 (L): CB 40.576 40.576 41.436 -0.860 RESID 92 (L): H 8.379 8.379 7.812 0.567 RESID 93 (Q): N 120.938 120.938 121.074 -0.136 RESID 93 (Q): HA 4.553 4.553 4.589 -0.036 RESID 93 (Q): CA 59.050 59.050 58.808 0.242 RESID 93 (Q): CB 27.980 27.980 28.903 -0.923 RESID 93 (Q): H 8.751 8.751 8.447 0.304 RESID 94 (D): N 122.442 122.442 119.537 2.905 RESID 94 (D): HA 4.459 4.459 4.502 -0.043 RESID 94 (D): CA 57.100 57.100 56.774 0.326 RESID 94 (D): CB 40.261 40.261 41.152 -0.891 RESID 94 (D): H 8.470 8.470 8.553 -0.083 RESID 95 (A): N 120.437 120.437 120.601 -0.164 RESID 95 (A): HA 4.512 4.512 4.405 0.107 RESID 95 (A): CA 51.745 51.745 53.541 -1.796 RESID 95 (A): CB 20.020 20.020 19.659 0.361 RESID 95 (A): H 7.340 7.340 7.777 -0.437 RESID 96 (G): N 106.865 106.865 106.005 0.860 RESID 96 (G): CA 45.290 45.290 45.078 0.213 RESID 96 (G): H 7.987 7.987 7.869 0.118 RESID 97 (I): N 122.489 122.489 114.291 8.198 RESID 97 (I): HA 4.254 4.254 4.606 -0.352 RESID 97 (I): CA 58.650 58.650 57.766 0.884 RESID 97 (I): CB 37.973 37.973 41.227 -3.253 RESID 97 (I): H 8.062 8.062 8.226 -0.164 RESID 98 (K): N 127.459 127.459 124.073 3.386 RESID 98 (K): HA 4.507 4.507 4.400 0.107 RESID 98 (K): CA 55.921 55.921 56.787 -0.866 RESID 98 (K): CB 31.434 31.434 31.835 -0.402 RESID 98 (K): H 8.574 8.574 8.691 -0.117 RESID 99 (A): N 130.423 130.423 128.565 1.858 RESID 99 (A): HA 5.764 5.764 5.401 0.363 RESID 99 (A): CA 49.211 49.211 50.466 -1.255 RESID 99 (A): CB 24.870 24.870 21.307 3.563 RESID 99 (A): H 7.813 7.813 8.242 -0.429 RESID 100 (E): N 118.988 118.988 121.221 -2.233 RESID 100 (E): HA 4.835 4.835 4.665 0.170 RESID 100 (E): CA 54.706 54.706 54.667 0.039 RESID 100 (E): CB 35.921 35.921 33.992 1.929 RESID 100 (E): H 8.226 8.226 8.219 0.007 RESID 101 (L): N 120.024 120.024 120.265 -0.241 RESID 101 (L): HA 4.714 4.714 4.700 0.014 RESID 101 (L): CA 54.760 54.760 54.764 -0.004 RESID 101 (L): CB 44.084 44.084 44.133 -0.049 RESID 101 (L): H 8.478 8.478 8.449 0.029 RESID 102 (L): N 118.623 118.623 123.259 -4.636 RESID 102 (L): HA 4.034 4.034 4.868 -0.834 RESID 102 (L): CA 58.460 58.460 54.060 4.399 RESID 102 (L): CB 41.225 41.225 45.600 -4.375 RESID 102 (L): H 8.763 8.763 8.776 -0.013 RESID 103 (Y): N 115.970 115.970 111.953 4.017 RESID 103 (Y): HA 4.582 4.582 4.564 0.018 RESID 103 (Y): CA 55.973 55.973 55.912 0.061 RESID 103 (Y): CB 38.732 38.732 38.326 0.406 RESID 103 (Y): H 7.378 7.378 7.935 -0.557 RESID 104 (K): N 120.577 120.577 123.752 -3.175 RESID 104 (K): HA 4.139 4.139 3.966 0.173 RESID 104 (K): CA 56.480 56.480 55.883 0.597 RESID 104 (K): CB 32.922 32.922 31.511 1.411 RESID 104 (K): H 7.906 7.906 7.661 0.245 RESID 110 (L): HA 4.029 4.029 4.123 -0.094 RESID 112 (Q): HA 3.999 3.999 4.132 -0.133 RESID 113 (L): N 120.147 120.147 119.618 0.529 RESID 113 (L): HA 3.983 3.983 4.291 -0.308 RESID 113 (L): CA 58.420 58.420 57.556 0.864 RESID 113 (L): CB 40.593 40.593 41.151 -0.558 RESID 113 (L): H 8.365 8.365 8.614 -0.249 RESID 114 (Q): N 119.995 119.995 119.890 0.105 RESID 114 (Q): HA 4.037 4.037 3.910 0.127 RESID 114 (Q): CA 58.970 58.970 59.121 -0.151 RESID 114 (Q): CB 28.190 28.190 28.390 -0.200 RESID 114 (Q): H 8.126 8.126 7.638 0.489 RESID 115 (Y): N 120.358 120.358 118.769 1.589 RESID 115 (Y): HA 4.295 4.295 4.308 -0.013 RESID 115 (Y): CA 61.030 61.030 61.207 -0.177 RESID 115 (Y): CB 37.769 37.769 37.935 -0.166 RESID 115 (Y): H 7.819 7.819 8.606 -0.787 RESID 116 (C): N 116.264 116.264 118.780 -2.516 RESID 116 (C): HA 3.816 3.816 4.022 -0.206 RESID 116 (C): CA 64.230 64.230 62.666 1.565 RESID 116 (C): CB 27.320 27.320 27.610 -0.291 RESID 116 (C): H 7.710 7.710 8.002 -0.292 RESID 117 (E): N 119.526 119.526 118.633 0.893 RESID 117 (E): HA 3.848 3.848 4.089 -0.241 RESID 117 (E): CA 59.150 59.150 58.870 0.280 RESID 117 (E): CB 29.700 29.700 29.863 -0.163 RESID 117 (E): H 7.912 7.912 8.296 -0.384 RESID 118 (E): N 119.875 119.875 118.341 1.534 RESID 118 (E): HA 3.969 3.969 4.173 -0.204 RESID 118 (E): CA 58.780 58.780 58.053 0.727 RESID 118 (E): CB 29.810 29.810 29.692 0.117 RESID 118 (E): H 7.988 7.988 7.985 0.003 RESID 119 (A): N 119.118 119.118 121.216 -2.098 RESID 119 (A): HA 4.166 4.166 4.266 -0.100 RESID 119 (A): CA 52.654 52.654 53.492 -0.838 RESID 119 (A): CB 19.080 19.080 19.983 -0.903 RESID 119 (A): H 8.137 8.137 7.652 0.485 RESID 120 (G): N 106.604 106.604 104.873 1.731 RESID 120 (G): CA 46.377 46.377 44.038 2.339 RESID 120 (G): H 7.550 7.550 7.758 -0.208 RESID 121 (I): N 124.026 124.026 111.487 12.539 RESID 121 (I): HA 4.011 4.011 4.633 -0.622 RESID 121 (I): CA 63.050 63.050 62.254 0.796 RESID 121 (I): CB 40.051 40.051 36.765 3.286 RESID 121 (I): H 7.918 7.918 8.311 -0.393 RESID 123 (L): N 119.541 119.541 113.673 5.868 RESID 123 (L): HA 5.503 5.503 5.645 -0.142 RESID 123 (L): CA 53.686 53.686 53.169 0.518 RESID 123 (L): CB 47.057 47.057 46.849 0.208 RESID 123 (L): H 6.973 6.973 7.798 -0.826 RESID 124 (V): N 119.580 119.580 118.462 1.118 RESID 124 (V): HA 5.036 5.036 4.779 0.257 RESID 124 (V): CA 59.580 59.580 61.123 -1.542 RESID 124 (V): CB 35.257 35.257 35.117 0.140 RESID 124 (V): H 8.823 8.823 8.228 0.595 RESID 125 (A): N 130.810 130.810 130.950 -0.140 RESID 125 (A): HA 5.156 5.156 5.113 0.043 RESID 125 (A): CA 49.195 49.195 49.856 -0.661 RESID 125 (A): CB 20.060 20.060 21.760 -1.700 RESID 125 (A): H 9.083 9.083 8.510 0.573 RESID 126 (I): N 124.925 124.925 122.466 2.459 RESID 126 (I): HA 4.503 4.503 5.117 -0.614 RESID 126 (I): CA 60.960 60.960 59.069 1.891 RESID 126 (I): CB 39.805 39.805 36.794 3.011 RESID 126 (I): H 9.564 9.564 7.928 1.636 RESID 127 (I): HA 4.643 4.643 4.645 -0.002 RESID 127 (I): CA 59.440 59.440 58.740 0.699 RESID 127 (I): CB 41.002 41.002 40.270 0.732 RESID 129 (E): N 121.547 121.547 122.579 -1.032 RESID 129 (E): HA 3.948 3.948 4.221 -0.273 RESID 129 (E): CA 60.400 60.400 57.274 3.126 RESID 129 (E): CB 30.302 30.302 30.147 0.155 RESID 129 (E): H 9.035 9.035 8.644 0.391 RESID 130 (Q): N 120.221 120.221 119.391 0.830 RESID 130 (Q): HA 3.877 3.877 4.098 -0.221 RESID 130 (Q): CA 58.420 58.420 59.268 -0.848 RESID 130 (Q): CB 28.400 28.400 28.389 0.011 RESID 130 (Q): H 8.914 8.914 8.638 0.276 RESID 131 (E): N 120.680 120.680 118.519 2.161 RESID 131 (E): HA 3.939 3.939 4.193 -0.254 RESID 131 (E): CA 61.210 61.210 58.975 2.235 RESID 131 (E): CB 28.170 28.170 28.399 -0.229 RESID 131 (E): H 8.871 8.871 8.620 0.251 RESID 132 (L): N 118.303 118.303 120.778 -2.475 RESID 132 (L): HA 4.362 4.362 4.136 0.226 RESID 132 (L): CA 56.116 56.116 58.441 -2.325 RESID 132 (L): CB 41.823 41.823 42.027 -0.204 RESID 132 (L): H 8.152 8.152 7.684 0.468 RESID 133 (K): N 120.924 120.924 118.734 2.190 RESID 133 (K): HA 4.081 4.081 4.112 -0.031 RESID 133 (K): CA 59.580 59.580 59.264 0.316 RESID 133 (K): CB 32.472 32.472 32.263 0.209 RESID 133 (K): H 7.631 7.631 7.788 -0.157 RESID 134 (D): N 118.256 118.256 116.830 1.426 RESID 134 (D): HA 4.669 4.669 4.607 0.062 RESID 134 (D): CA 55.151 55.151 55.454 -0.303 RESID 134 (D): CB 41.381 41.381 41.444 -0.062 RESID 134 (D): H 7.985 7.985 8.109 -0.124 RESID 135 (G): N 109.383 109.383 106.526 2.857 RESID 135 (G): CA 46.563 46.563 44.788 1.775 RESID 135 (G): H 8.019 8.019 7.987 0.032 RESID 136 (V): N 117.112 117.112 114.726 2.386 RESID 136 (V): HA 4.903 4.903 3.697 1.206 RESID 136 (V): CA 59.950 59.950 63.417 -3.467 RESID 136 (V): CB 35.885 35.885 31.276 4.609 RESID 136 (V): H 8.229 8.229 7.278 0.951 RESID 137 (I): N 121.971 121.971 120.598 1.373 RESID 137 (I): HA 4.174 4.174 4.360 -0.186 RESID 137 (I): CA 58.560 58.560 60.919 -2.359 RESID 137 (I): CB 40.789 40.789 37.483 3.305 RESID 137 (I): H 8.975 8.975 7.894 1.081 RESID 138 (K): N 126.613 126.613 128.676 -2.063 RESID 138 (K): HA 4.924 4.924 4.902 0.022 RESID 138 (K): CA 55.715 55.715 54.993 0.722 RESID 138 (K): CB 33.217 33.217 33.804 -0.587 RESID 138 (K): H 7.726 7.726 8.160 -0.434 RESID 139 (L): N 129.177 129.177 127.386 1.791 RESID 139 (L): HA 5.203 5.203 4.380 0.823 RESID 139 (L): CA 53.290 53.290 54.852 -1.562 RESID 139 (L): CB 44.760 44.760 43.186 1.574 RESID 139 (L): H 9.404 9.404 8.436 0.968 RESID 140 (R): N 128.243 128.243 126.500 1.743 RESID 140 (R): HA 5.262 5.262 4.641 0.621 RESID 140 (R): CA 53.685 53.685 55.445 -1.760 RESID 140 (R): CB 27.990 27.990 30.983 -2.993 RESID 140 (R): H 9.540 9.540 8.808 0.732 RESID 142 (V): N 129.670 129.670 119.537 10.133 RESID 142 (V): HA 3.547 3.547 3.708 -0.161 RESID 142 (V): CA 65.950 65.950 65.068 0.882 RESID 142 (V): CB 32.688 32.688 31.262 1.426 RESID 142 (V): H 8.336 8.336 7.985 0.351 RESID 143 (T): N 111.061 111.061 112.251 -1.190 RESID 143 (T): HA 4.157 4.157 4.200 -0.043 RESID 143 (T): CA 69.400 69.400 64.671 4.729 RESID 143 (T): CB 70.020 70.020 68.835 1.185 RESID 143 (T): H 8.248 8.248 7.754 0.494 RESID 144 (S): N 115.158 115.158 115.310 -0.152 RESID 144 (S): HA 4.514 4.514 4.411 0.103 RESID 144 (S): CA 58.370 58.370 59.737 -1.367 RESID 144 (S): CB 64.500 64.500 63.871 0.629 RESID 144 (S): H 7.812 7.812 8.348 -0.535 RESID 145 (R): N 116.527 116.527 119.622 -3.095 RESID 145 (R): HA 3.826 3.826 4.557 -0.731 RESID 145 (R): CA 58.300 58.300 55.210 3.090 RESID 145 (R): CB 28.200 28.200 31.835 -3.635 RESID 145 (R): H 7.836 7.836 7.723 0.113 RESID 146 (E): N 119.889 119.889 118.311 1.578 RESID 146 (E): HA 4.269 4.269 4.409 -0.140 RESID 146 (E): CA 56.930 56.930 56.755 0.175 RESID 146 (E): CB 31.638 31.638 31.358 0.280 RESID 146 (E): H 7.675 7.675 8.473 -0.798 RESID 147 (E): N 124.286 124.286 118.285 6.001 RESID 147 (E): HA 5.319 5.319 5.029 0.290 RESID 147 (E): CA 54.935 54.935 54.925 0.010 RESID 147 (E): CB 33.740 33.740 33.709 0.032 RESID 147 (E): H 8.602 8.602 7.836 0.766 RESID 148 (V): N 120.587 120.587 118.869 1.718 RESID 148 (V): HA 4.534 4.534 4.373 0.161 RESID 148 (V): CA 59.660 59.660 60.341 -0.681 RESID 148 (V): CB 35.690 35.690 36.178 -0.488 RESID 148 (V): H 8.536 8.536 8.551 -0.015 RESID 149 (D): N 125.031 125.031 124.108 0.923 RESID 149 (D): HA 5.154 5.154 4.818 0.336 RESID 149 (D): CA 53.913 53.913 53.487 0.425 RESID 149 (D): CB 40.781 40.781 41.808 -1.027 RESID 149 (D): H 8.411 8.411 8.225 0.186 RESID 150 (V): N 123.264 123.264 120.873 2.391 RESID 150 (V): HA 4.400 4.400 4.670 -0.270 RESID 150 (V): CA 59.640 59.640 59.436 0.204 RESID 150 (V): CB 35.025 35.025 35.813 -0.788 RESID 150 (V): H 9.061 9.061 8.708 0.353 RESID 151 (R): N 125.112 125.112 120.856 4.256 RESID 151 (R): HA 4.408 4.408 4.663 -0.255 RESID 151 (R): CA 57.110 57.110 55.043 2.067 RESID 151 (R): CB 29.890 29.890 30.459 -0.569 RESID 151 (R): H 9.048 9.048 8.639 0.409 RESID 152 (R): N 124.828 124.828 119.814 5.014 RESID 152 (R): HA 3.666 3.666 3.735 -0.069 RESID 152 (R): CA 60.030 60.030 60.158 -0.128 RESID 152 (R): CB 30.010 30.010 28.768 1.242 RESID 152 (R): H 8.582 8.582 8.842 -0.260 RESID 153 (E): N 116.730 116.730 117.925 -1.195 RESID 153 (E): HA 4.200 4.200 4.115 0.085 RESID 153 (E): CA 58.970 58.970 59.475 -0.505 RESID 153 (E): CB 28.580 28.580 29.155 -0.575 RESID 153 (E): H 9.924 9.924 8.629 1.295 RESID 154 (D): N 119.318 119.318 119.330 -0.012 RESID 154 (D): HA 5.018 5.018 4.518 0.500 RESID 154 (D): CA 54.392 54.392 56.456 -2.063 RESID 154 (D): CB 42.290 42.290 40.291 1.999 RESID 154 (D): H 7.758 7.758 8.558 -0.800 RESID 155 (L): N 121.863 121.863 120.925 0.938 RESID 155 (L): HA 3.815 3.815 4.091 -0.276 RESID 155 (L): CA 59.170 59.170 57.938 1.232 RESID 155 (L): CB 42.628 42.628 42.118 0.510 RESID 155 (L): H 7.315 7.315 7.628 -0.313 RESID 156 (V): N 118.555 118.555 119.130 -0.575 RESID 156 (V): HA 3.255 3.255 3.560 -0.305 RESID 156 (V): CA 67.660 67.660 67.253 0.407 RESID 156 (V): CB 31.230 31.230 31.389 -0.159 RESID 156 (V): H 8.490 8.490 7.824 0.666 RESID 157 (E): N 118.568 118.568 118.843 -0.275 RESID 157 (E): HA 3.910 3.910 3.969 -0.059 RESID 157 (E): CA 59.420 59.420 59.645 -0.225 RESID 157 (E): H 8.138 8.138 7.948 0.190 RESID 158 (E): N 118.484 118.484 120.499 -2.015 RESID 158 (E): HA 4.140 4.140 4.074 0.066 RESID 158 (E): CA 57.290 57.290 59.455 -2.165 RESID 158 (E): CB 29.474 29.474 29.548 -0.074 RESID 158 (E): H 8.138 8.138 7.714 0.424 RESID 159 (I): N 119.508 119.508 120.292 -0.784 RESID 159 (I): HA 3.428 3.428 3.728 -0.300 RESID 159 (I): CA 65.890 65.890 65.296 0.594 RESID 159 (I): CB 30.000 30.000 37.749 -7.750 RESID 159 (I): H 8.482 8.482 7.814 0.668 RESID 160 (K): N 121.513 121.513 119.246 2.267 RESID 160 (K): HA 3.778 3.778 3.973 -0.195 RESID 160 (K): CA 60.850 60.850 59.435 1.415 RESID 160 (K): CB 32.250 32.250 31.879 0.371 RESID 160 (K): H 8.424 8.424 8.498 -0.074 RESID 161 (R): N 118.966 118.966 118.950 0.016 RESID 161 (R): HA 4.069 4.069 4.089 -0.020 RESID 161 (R): CA 59.330 59.330 58.670 0.659 RESID 161 (R): CB 30.892 30.892 30.231 0.661 RESID 161 (R): H 8.248 8.248 7.658 0.590 RESID 162 (R): N 117.033 117.033 117.078 -0.045 RESID 162 (R): HA 4.242 4.242 4.091 0.151 RESID 162 (R): CA 58.058 58.058 59.016 -0.958 RESID 162 (R): CB 31.790 31.790 30.280 1.510 RESID 162 (R): H 7.811 7.811 7.720 0.091 RESID 163 (T): N 108.588 108.588 112.420 -3.832 RESID 163 (T): HA 4.549 4.549 4.150 0.399 RESID 163 (T): CA 61.820 61.820 63.753 -1.933 RESID 163 (T): CB 70.020 70.020 69.270 0.750 RESID 163 (T): H 7.831 7.831 8.051 -0.220 RESID 164 (G): N 110.640 110.640 108.840 1.800 RESID 164 (G): CA 45.713 45.713 44.962 0.751 RESID 164 (G): H 7.847 7.847 7.488 0.359 RESID 165 (Q): N 120.993 120.993 119.179 1.814 RESID 165 (Q): HA 3.942 3.942 4.628 -0.686 RESID 165 (Q): CA 56.077 56.077 53.024 3.053 RESID 165 (Q): CB 29.569 29.569 31.251 -1.682 RESID 165 (Q): H 8.141 8.141 8.185 -0.044 RESID 167 (L): N 122.540 122.540 123.751 -1.211 RESID 167 (L): H 8.370 8.370 8.318 0.052 RESID 168 (S): N 116.635 116.635 116.829 -0.194 RESID 168 (S): H 8.269 8.269 7.798 0.471 RESID 169 (I): N 122.767 122.767 122.721 0.046 RESID 169 (I): H 8.165 8.165 8.499 -0.334 N HA C CA CB H RESID 3 (R): 0.755 -0.040 ----- -0.261 0.020 -0.253 RESID 4 (A): -0.789 0.063 ----- 0.109 -0.066 -0.332 RESID 5 (A): -0.425 0.085 ----- -0.096 0.276 -0.464 RESID 6 (L): 3.234 0.203 ----- -0.327 0.793 -0.075 RESID 7 (E): -0.628 -0.015 ----- 0.038 0.065 0.167 RESID 8 (E): 0.535 0.054 ----- 0.370 0.154 -0.209 RESID 9 (L): 0.134 0.086 ----- 0.007 -0.333 0.167 RESID 10 (V): 0.886 0.056 ----- -0.060 0.756 0.289 RESID 11 (K): 2.854 0.067 ----- 0.015 0.031 0.326 RESID 12 (L): 3.319 0.050 ----- 0.441 0.153 0.692 RESID 13 (Q): 2.399 0.223 ----- -1.983 -1.927 1.250 RESID 14 (G): 1.803 ----- ----- 0.810 ----- 0.198 RESID 15 (E): 1.488 0.108 ----- -0.849 0.063 0.020 RESID 16 (R): 3.524 0.061 ----- -0.254 -0.903 0.352 RESID 17 (V): -0.379 -0.406 ----- 1.910 0.841 0.389 RESID 18 (R): -0.581 -0.107 ----- 0.108 0.321 0.006 RESID 19 (G): 1.056 ----- ----- 0.836 ----- 0.344 RESID 20 (L): -1.195 -0.064 ----- 0.061 0.365 -0.034 RESID 21 (K): 0.113 -0.254 ----- 1.470 0.778 -0.135 RESID 22 (Q): 1.417 -0.112 ----- 0.323 -0.499 0.379 RESID 23 (Q): -0.549 -0.030 ----- -1.495 -0.701 -0.180 RESID 24 (K): 2.535 -0.625 ----- 1.673 -4.032 0.056 RESID 25 (A): -3.791 0.233 ----- -1.957 3.755 0.053 RESID 26 (S): 0.456 0.139 ----- 0.464 1.689 -0.219 RESID 27 (A): 3.017 0.036 ----- 0.565 0.256 0.121 RESID 28 (E): -0.387 0.023 ----- 0.573 -0.251 0.163 RESID 29 (L): 2.809 0.186 ----- -0.165 0.362 -0.576 RESID 30 (I): -1.565 -0.283 ----- 2.398 1.633 -1.003 RESID 31 (E): -0.812 -0.056 ----- 0.080 0.269 0.095 RESID 32 (E): -0.365 0.054 ----- -0.185 0.110 -0.136 RESID 33 (E): -0.007 0.156 ----- -1.209 -1.651 -0.201 RESID 34 (V): 5.492 0.033 ----- 0.149 0.531 0.831 RESID 35 (A): 2.110 0.151 ----- 0.358 -0.968 0.463 RESID 36 (K): -1.010 0.006 ----- 0.524 0.591 -0.217 RESID 37 (L): -0.593 -0.008 ----- 0.442 0.201 -0.448 RESID 38 (L): 0.230 0.179 ----- 0.042 -0.204 0.892 RESID 39 (K): 1.769 0.104 ----- 0.365 0.639 0.177 RESID 40 (L): -0.570 0.182 ----- -0.150 1.331 -0.589 RESID 41 (K): -1.184 -0.096 ----- 0.576 0.637 0.228 RESID 42 (A): 0.396 -0.043 ----- -0.023 -0.240 0.267 RESID 43 (Q): -1.602 0.054 ----- -0.635 0.965 -0.203 RESID 44 (L): 1.768 0.181 ----- -1.181 -0.327 -0.184 RESID 45 (G): 4.992 ----- ----- 0.274 ----- 0.139 RESID 46 (P): ----- -0.099 ----- 0.619 0.065 ----- RESID 47 (D): 2.091 0.267 ----- -0.715 -0.618 -0.160 RESID 48 (E): -0.692 -0.016 ----- -1.071 0.438 -0.229 RESID 49 (S): 2.102 0.162 ----- -0.127 0.407 0.022 RESID 50 (K): 1.749 0.327 ----- -0.284 -2.371 0.467 RESID 51 (Q): 5.539 0.348 ----- 0.637 3.743 0.100 RESID 52 (K): 1.794 0.041 ----- 0.995 -0.338 0.520 RESID 53 (F): -1.965 0.008 ----- 0.067 0.545 -0.527 RESID 54 (V): 3.977 0.221 ----- -1.241 1.109 0.438 RESID 55 (L): 4.064 -0.193 ----- 1.215 0.551 -0.082 RESID 56 (K): 2.457 0.044 ----- -1.177 0.195 0.328 RESID 57 (T): -4.777 -0.347 ----- -0.566 1.191 -0.312 RESID 59 (K): 1.311 0.010 ----- -0.158 0.457 -0.071 RESID 60 (A): -3.154 -0.201 ----- 0.823 -0.224 -0.156 RESID 61 (L): -0.159 -0.149 ----- 0.606 -0.140 0.447 RESID 62 (E): -1.315 -0.211 ----- 1.014 0.318 -0.272 RESID 64 (K): -4.705 -0.156 ----- -0.082 -3.261 -0.425 RESID 65 (I): -2.328 -0.223 ----- 0.402 -1.970 -0.250 RESID 66 (R): -2.403 -0.088 ----- 0.538 -0.324 -0.167 RESID 67 (T): -1.996 0.439 ----- -1.766 1.101 -0.275 RESID 68 (T): -3.163 0.083 ----- -1.693 -0.103 -0.143 RESID 69 (E): 1.870 -0.138 ----- -0.142 -0.054 0.128 RESID 70 (T): 7.168 -0.896 ----- 3.692 -1.102 0.865 RESID 71 (Q): -2.749 -0.300 ----- 0.099 0.910 -0.044 RESID 72 (V): 3.010 -0.471 ----- -0.522 -0.062 -0.285 RESID 73 (L): 8.159 0.387 ----- -1.588 -1.655 0.138 RESID 74 (V): 8.869 -0.386 ----- 1.930 -0.902 0.548 RESID 75 (A): 2.642 0.105 ----- 0.914 2.285 0.858 RESID 76 (S): -3.808 -0.276 ----- 0.709 1.025 -0.509 RESID 77 (A): 0.521 -0.173 ----- -0.433 -0.272 0.266 RESID 78 (Q): -1.591 -0.081 ----- 1.500 0.212 -0.381 RESID 81 (L): ----- -0.284 ----- -6.771 -2.715 ----- RESID 82 (L): ----- 0.315 ----- ----- ----- ----- RESID 83 (E): ----- -0.100 ----- ----- ----- ----- RESID 85 (R): 1.284 -0.194 ----- 2.202 1.955 0.309 RESID 86 (L): -0.584 -0.187 ----- 0.318 -0.201 -0.221 RESID 87 (K): 0.558 -0.099 ----- -0.147 0.284 0.102 RESID 88 (L): -1.205 0.111 ----- -0.461 -1.128 -0.233 RESID 89 (V): 3.415 -0.224 ----- 1.007 -0.073 -0.033 RESID 90 (S): -2.395 0.197 ----- 0.486 0.027 0.112 RESID 91 (E): ----- 0.029 ----- 0.226 0.651 ----- RESID 92 (L): 1.542 -0.090 ----- 0.780 -0.860 0.567 RESID 93 (Q): -0.136 -0.036 ----- 0.242 -0.923 0.304 RESID 94 (D): 2.905 -0.043 ----- 0.326 -0.891 -0.083 RESID 95 (A): -0.164 0.107 ----- -1.796 0.361 -0.437 RESID 96 (G): 0.860 ----- ----- 0.213 ----- 0.118 RESID 97 (I): 8.198 -0.352 ----- 0.884 -3.253 -0.164 RESID 98 (K): 3.386 0.107 ----- -0.866 -0.402 -0.117 RESID 99 (A): 1.858 0.363 ----- -1.255 3.563 -0.429 RESID 100 (E): -2.233 0.170 ----- 0.039 1.929 0.007 RESID 101 (L): -0.241 0.014 ----- -0.004 -0.049 0.029 RESID 102 (L): -4.636 -0.834 ----- 4.399 -4.375 -0.013 RESID 103 (Y): 4.017 0.018 ----- 0.061 0.406 -0.557 RESID 104 (K): -3.175 0.173 ----- 0.597 1.411 0.245 RESID 110 (L): ----- -0.094 ----- ----- ----- ----- RESID 112 (Q): ----- -0.133 ----- ----- ----- ----- RESID 113 (L): 0.529 -0.308 ----- 0.864 -0.558 -0.249 RESID 114 (Q): 0.105 0.127 ----- -0.151 -0.200 0.489 RESID 115 (Y): 1.589 -0.013 ----- -0.177 -0.166 -0.787 RESID 116 (C): -2.516 -0.206 ----- 1.565 -0.291 -0.292 RESID 117 (E): 0.893 -0.241 ----- 0.280 -0.163 -0.384 RESID 118 (E): 1.534 -0.204 ----- 0.727 0.117 0.003 RESID 119 (A): -2.098 -0.100 ----- -0.838 -0.903 0.485 RESID 120 (G): 1.731 ----- ----- 2.339 ----- -0.208 RESID 121 (I): 12.539 -0.622 ----- 0.796 3.286 -0.393 RESID 123 (L): 5.868 -0.142 ----- 0.518 0.208 -0.826 RESID 124 (V): 1.118 0.257 ----- -1.542 0.140 0.595 RESID 125 (A): -0.140 0.043 ----- -0.661 -1.700 0.573 RESID 126 (I): 2.459 -0.614 ----- 1.891 3.011 1.636 RESID 127 (I): ----- -0.002 ----- 0.699 0.732 ----- RESID 129 (E): -1.032 -0.273 ----- 3.126 0.155 0.391 RESID 130 (Q): 0.830 -0.221 ----- -0.848 0.011 0.276 RESID 131 (E): 2.161 -0.254 ----- 2.235 -0.229 0.251 RESID 132 (L): -2.475 0.226 ----- -2.325 -0.204 0.468 RESID 133 (K): 2.190 -0.031 ----- 0.316 0.209 -0.157 RESID 134 (D): 1.426 0.062 ----- -0.303 -0.062 -0.124 RESID 135 (G): 2.857 ----- ----- 1.775 ----- 0.032 RESID 136 (V): 2.386 1.206 ----- -3.467 4.609 0.951 RESID 137 (I): 1.373 -0.186 ----- -2.359 3.305 1.081 RESID 138 (K): -2.063 0.022 ----- 0.722 -0.587 -0.434 RESID 139 (L): 1.791 0.823 ----- -1.562 1.574 0.968 RESID 140 (R): 1.743 0.621 ----- -1.760 -2.993 0.732 RESID 142 (V): 10.133 -0.161 ----- 0.882 1.426 0.351 RESID 143 (T): -1.190 -0.043 ----- 4.729 1.185 0.494 RESID 144 (S): -0.152 0.103 ----- -1.367 0.629 -0.535 RESID 145 (R): -3.095 -0.731 ----- 3.090 -3.635 0.113 RESID 146 (E): 1.578 -0.140 ----- 0.175 0.280 -0.798 RESID 147 (E): 6.001 0.290 ----- 0.010 0.032 0.766 RESID 148 (V): 1.718 0.161 ----- -0.681 -0.488 -0.015 RESID 149 (D): 0.923 0.336 ----- 0.425 -1.027 0.186 RESID 150 (V): 2.391 -0.270 ----- 0.204 -0.788 0.353 RESID 151 (R): 4.256 -0.255 ----- 2.067 -0.569 0.409 RESID 152 (R): 5.014 -0.069 ----- -0.128 1.242 -0.260 RESID 153 (E): -1.195 0.085 ----- -0.505 -0.575 1.295 RESID 154 (D): -0.012 0.500 ----- -2.063 1.999 -0.800 RESID 155 (L): 0.938 -0.276 ----- 1.232 0.510 -0.313 RESID 156 (V): -0.575 -0.305 ----- 0.407 -0.159 0.666 RESID 157 (E): -0.275 -0.059 ----- -0.225 ----- 0.190 RESID 158 (E): -2.015 0.066 ----- -2.165 -0.074 0.424 RESID 159 (I): -0.784 -0.300 ----- 0.594 -7.750 0.668 RESID 160 (K): 2.267 -0.195 ----- 1.415 0.371 -0.074 RESID 161 (R): 0.016 -0.020 ----- 0.659 0.661 0.590 RESID 162 (R): -0.045 0.151 ----- -0.958 1.510 0.091 RESID 163 (T): -3.832 0.399 ----- -1.933 0.750 -0.220 RESID 164 (G): 1.800 ----- ----- 0.751 ----- 0.359 RESID 165 (Q): 1.814 -0.686 ----- 3.053 -1.682 -0.044 RESID 167 (L): -1.211 ----- ----- ----- ----- 0.052 RESID 168 (S): -0.194 ----- ----- ----- ----- 0.471 RESID 169 (I): 0.046 ----- ----- ----- ----- -0.334 DATA CS_STAT_INFO N RMS: 2.948 ppm Count: 145 Average Difference: -0.875 +/- 2.825 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 157 Average Difference: 0.029 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.412 ppm Count: 146 Average Difference: -0.155 +/- 1.409 ppm DATA CS_STAT_INFO CB RMS: 1.549 ppm Count: 138 Average Difference: -0.030 +/- 1.554 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 145 Average Difference: -0.083 +/- 0.447 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.329 120.329 121.086 -0.757 RESID 2 (E): HA 4.142 4.142 3.829 0.312 RESID 2 (E): CA 59.070 59.070 58.780 0.290 RESID 2 (E): CB 29.500 29.500 29.164 0.336 RESID 2 (E): H 8.498 8.498 8.934 -0.436 RESID 3 (R): N 121.547 121.547 119.699 1.848 RESID 3 (R): HA 4.024 4.024 3.912 0.112 RESID 3 (R): CA 59.240 59.240 59.522 -0.282 RESID 3 (R): CB 29.950 29.950 30.215 -0.265 RESID 3 (R): H 8.238 8.238 8.082 0.156 RESID 4 (A): N 121.449 121.449 122.871 -1.422 RESID 4 (A): HA 4.203 4.203 4.093 0.110 RESID 4 (A): CA 55.039 55.039 55.163 -0.124 RESID 4 (A): CB 17.910 17.910 17.936 -0.025 RESID 4 (A): H 8.068 8.068 8.288 -0.220 RESID 5 (A): N 121.000 121.000 120.620 0.380 RESID 5 (A): HA 4.218 4.218 4.337 -0.119 RESID 5 (A): CA 54.743 54.743 54.648 0.095 RESID 5 (A): CB 18.410 18.410 18.140 0.270 RESID 5 (A): H 7.831 7.831 8.226 -0.395 RESID 6 (L): N 121.402 121.402 119.643 1.759 RESID 6 (L): HA 4.161 4.161 4.037 0.124 RESID 6 (L): CA 57.950 57.950 57.939 0.011 RESID 6 (L): CB 42.041 42.041 41.825 0.216 RESID 6 (L): H 7.919 7.919 8.379 -0.460 RESID 7 (E): N 119.203 119.203 119.751 -0.548 RESID 7 (E): HA 3.858 3.858 3.878 -0.020 RESID 7 (E): CA 60.230 60.230 60.358 -0.128 RESID 7 (E): CB 29.540 29.540 29.656 -0.116 RESID 7 (E): H 8.706 8.706 8.455 0.251 RESID 8 (E): N 120.194 120.194 118.349 1.845 RESID 8 (E): HA 4.195 4.195 4.032 0.163 RESID 8 (E): CA 59.170 59.170 59.117 0.053 RESID 8 (E): CB 29.460 29.460 29.071 0.389 RESID 8 (E): H 7.761 7.761 7.951 -0.190 RESID 9 (L): N 120.526 120.526 120.592 -0.066 RESID 9 (L): HA 4.164 4.164 4.039 0.125 RESID 9 (L): CA 58.120 58.120 57.777 0.343 RESID 9 (L): CB 41.788 41.788 42.137 -0.349 RESID 9 (L): H 7.913 7.913 7.695 0.218 RESID 10 (V): N 120.804 120.804 119.416 1.388 RESID 10 (V): HA 3.457 3.457 3.536 -0.079 RESID 10 (V): CA 67.030 67.030 65.399 1.631 RESID 10 (V): CB 32.047 32.047 30.643 1.403 RESID 10 (V): H 8.570 8.570 7.973 0.597 RESID 11 (K): N 123.175 123.175 120.579 2.596 RESID 11 (K): HA 4.044 4.044 3.959 0.085 RESID 11 (K): CA 59.870 59.870 60.064 -0.194 RESID 11 (K): CB 32.392 32.392 32.505 -0.113 RESID 11 (K): H 7.909 7.909 7.616 0.293 RESID 12 (L): N 120.772 120.772 116.133 4.639 RESID 12 (L): HA 4.106 4.106 4.204 -0.098 RESID 12 (L): CA 57.920 57.920 57.704 0.216 RESID 12 (L): CB 41.837 41.837 41.010 0.827 RESID 12 (L): H 8.436 8.436 7.703 0.733 RESID 13 (Q): N 121.677 121.677 120.701 0.976 RESID 13 (Q): HA 4.334 4.334 4.046 0.288 RESID 13 (Q): CA 57.400 57.400 59.634 -2.234 RESID 13 (Q): CB 26.520 26.520 28.066 -1.546 RESID 13 (Q): H 8.710 8.710 7.398 1.312 RESID 14 (G): N 109.543 109.543 106.828 2.715 RESID 14 (G): CA 47.563 47.563 46.858 0.705 RESID 14 (G): H 8.714 8.714 8.128 0.586 RESID 15 (E): N 123.144 123.144 122.165 0.979 RESID 15 (E): HA 4.148 4.148 3.978 0.170 RESID 15 (E): CA 58.970 58.970 59.309 -0.338 RESID 15 (E): CB 29.460 29.460 29.549 -0.089 RESID 15 (E): H 7.913 7.913 7.911 0.002 RESID 16 (R): N 123.135 123.135 119.919 3.216 RESID 16 (R): HA 4.138 4.138 4.080 0.058 RESID 16 (R): CA 58.970 58.970 59.282 -0.312 RESID 16 (R): CB 29.400 29.400 30.090 -0.690 RESID 16 (R): H 8.104 8.104 8.143 -0.039 RESID 17 (V): N 119.501 119.501 119.916 -0.415 RESID 17 (V): HA 3.413 3.413 3.572 -0.159 RESID 17 (V): CA 67.450 67.450 66.325 1.125 RESID 17 (V): CB 32.058 32.058 31.874 0.184 RESID 17 (V): H 8.192 8.192 7.805 0.387 RESID 18 (R): N 119.372 119.372 119.461 -0.089 RESID 18 (R): HA 3.934 3.934 3.973 -0.039 RESID 18 (R): CA 60.060 60.060 59.916 0.144 RESID 18 (R): CB 30.272 30.272 29.896 0.376 RESID 18 (R): H 7.980 7.980 7.932 0.048 RESID 19 (G): N 107.241 107.241 107.177 0.064 RESID 19 (G): CA 47.362 47.362 47.211 0.151 RESID 19 (G): H 8.362 8.362 7.863 0.499 RESID 20 (L): N 122.627 122.627 119.450 3.177 RESID 20 (L): HA 4.049 4.049 4.294 -0.245 RESID 20 (L): CA 57.890 57.890 57.316 0.574 RESID 20 (L): CB 42.420 42.420 41.642 0.778 RESID 20 (L): H 8.049 8.049 7.771 0.278 RESID 21 (K): N 118.255 118.255 121.177 -2.922 RESID 21 (K): HA 4.058 4.058 3.877 0.181 RESID 21 (K): CA 60.010 60.010 59.546 0.464 RESID 21 (K): CB 32.594 32.594 32.359 0.235 RESID 21 (K): H 8.123 8.123 8.517 -0.394 RESID 22 (Q): N 121.183 121.183 116.792 4.391 RESID 22 (Q): HA 4.087 4.087 4.184 -0.097 RESID 22 (Q): CA 58.760 58.760 58.356 0.404 RESID 22 (Q): CB 28.600 28.600 28.710 -0.110 RESID 22 (Q): H 8.234 8.234 7.696 0.538 RESID 23 (Q): N 116.219 116.219 117.968 -1.749 RESID 23 (Q): HA 4.263 4.263 4.277 -0.014 RESID 23 (Q): CA 55.678 55.678 57.401 -1.723 RESID 23 (Q): CB 29.270 29.270 29.555 -0.285 RESID 23 (Q): H 7.820 7.820 7.799 0.021 RESID 24 (K): N 117.349 117.349 117.508 -0.159 RESID 24 (K): HA 3.912 3.912 4.443 -0.531 RESID 24 (K): CA 57.030 57.030 55.235 1.795 RESID 24 (K): CB 28.850 28.850 32.907 -4.057 RESID 24 (K): H 7.884 7.884 8.180 -0.296 RESID 25 (A): N 119.909 119.909 121.770 -1.861 RESID 25 (A): HA 4.279 4.279 4.110 0.169 RESID 25 (A): CA 52.020 52.020 53.289 -1.269 RESID 25 (A): CB 21.320 21.320 17.973 3.347 RESID 25 (A): H 7.620 7.620 7.775 -0.155 RESID 26 (S): N 113.188 113.188 111.660 1.528 RESID 26 (S): HA 4.244 4.244 4.294 -0.050 RESID 26 (S): CA 58.390 58.390 58.191 0.199 RESID 26 (S): CB 63.830 63.830 62.345 1.485 RESID 26 (S): H 8.228 8.228 8.227 0.001 RESID 27 (A): N 127.550 127.550 126.296 1.254 RESID 27 (A): HA 3.984 3.984 4.001 -0.017 RESID 27 (A): CA 55.582 55.582 54.594 0.988 RESID 27 (A): CB 18.770 18.770 18.621 0.149 RESID 27 (A): H 8.769 8.769 8.678 0.091 RESID 28 (E): N 117.317 117.317 118.150 -0.833 RESID 28 (E): HA 4.074 4.074 4.059 0.015 RESID 28 (E): CA 59.700 59.700 59.329 0.371 RESID 28 (E): CB 29.080 29.080 29.381 -0.301 RESID 28 (E): H 8.830 8.830 8.783 0.047 RESID 29 (L): N 122.971 122.971 119.807 3.164 RESID 29 (L): HA 4.311 4.311 4.112 0.199 RESID 29 (L): CA 57.570 57.570 57.547 0.023 RESID 29 (L): CB 41.605 41.605 41.651 -0.046 RESID 29 (L): H 7.401 7.401 7.609 -0.208 RESID 30 (I): N 118.784 118.784 119.541 -0.757 RESID 30 (I): HA 3.397 3.397 3.635 -0.238 RESID 30 (I): CA 66.310 66.310 64.343 1.967 RESID 30 (I): CB 37.823 37.823 37.180 0.643 RESID 30 (I): H 8.019 8.019 8.859 -0.840 RESID 31 (E): N 118.215 118.215 119.586 -1.371 RESID 31 (E): HA 3.968 3.968 3.956 0.012 RESID 31 (E): CA 59.840 59.840 60.193 -0.353 RESID 31 (E): CB 29.440 29.440 29.419 0.021 RESID 31 (E): H 8.367 8.367 8.385 -0.018 RESID 32 (E): N 120.284 120.284 119.436 0.848 RESID 32 (E): HA 4.154 4.154 4.102 0.052 RESID 32 (E): CA 59.380 59.380 59.500 -0.120 RESID 32 (E): CB 29.840 29.840 29.709 0.132 RESID 32 (E): H 7.667 7.667 7.833 -0.166 RESID 33 (E): N 120.010 120.010 118.869 1.141 RESID 33 (E): HA 4.218 4.218 4.119 0.099 RESID 33 (E): CA 58.380 58.380 59.304 -0.924 RESID 33 (E): CB 28.180 28.180 29.798 -1.618 RESID 33 (E): H 8.156 8.156 8.095 0.061 RESID 34 (V): N 125.322 125.322 117.670 7.652 RESID 34 (V): HA 3.642 3.642 3.561 0.081 RESID 34 (V): CA 66.850 66.850 66.625 0.225 RESID 34 (V): CB 31.840 31.840 31.147 0.693 RESID 34 (V): H 9.243 9.243 8.355 0.888 RESID 35 (A): N 123.214 123.214 121.904 1.310 RESID 35 (A): HA 4.098 4.098 3.953 0.145 RESID 35 (A): CA 55.742 55.742 55.208 0.534 RESID 35 (A): CB 17.250 17.250 18.077 -0.827 RESID 35 (A): H 8.160 8.160 7.804 0.356 RESID 36 (K): N 117.979 117.979 119.041 -1.062 RESID 36 (K): HA 3.995 3.995 4.010 -0.015 RESID 36 (K): CA 59.800 59.800 59.607 0.193 RESID 36 (K): CB 32.862 32.862 32.380 0.482 RESID 36 (K): H 7.607 7.607 7.676 -0.069 RESID 37 (L): N 120.957 120.957 119.375 1.582 RESID 37 (L): HA 4.003 4.003 4.158 -0.155 RESID 37 (L): CA 58.510 58.510 58.389 0.121 RESID 37 (L): CB 42.030 42.030 41.421 0.609 RESID 37 (L): H 7.762 7.762 7.675 0.087 RESID 38 (L): N 118.910 118.910 121.172 -2.262 RESID 38 (L): HA 3.976 3.976 3.838 0.138 RESID 38 (L): CA 58.270 58.270 58.228 0.042 RESID 38 (L): CB 40.958 40.958 41.013 -0.055 RESID 38 (L): H 8.636 8.636 7.837 0.799 RESID 39 (K): N 120.804 120.804 117.523 3.281 RESID 39 (K): HA 4.080 4.080 3.982 0.098 RESID 39 (K): CA 59.451 59.451 59.279 0.173 RESID 39 (K): CB 32.658 32.658 32.272 0.386 RESID 39 (K): H 7.864 7.864 7.702 0.162 RESID 40 (L): N 120.940 120.940 120.793 0.147 RESID 40 (L): HA 4.110 4.110 4.012 0.098 RESID 40 (L): CA 57.940 57.940 58.425 -0.485 RESID 40 (L): CB 43.086 43.086 41.720 1.366 RESID 40 (L): H 7.831 7.831 7.863 -0.032 RESID 41 (K): N 117.563 117.563 118.932 -1.369 RESID 41 (K): HA 3.850 3.850 3.960 -0.110 RESID 41 (K): CA 60.080 60.080 59.445 0.635 RESID 41 (K): CB 32.503 32.503 31.863 0.640 RESID 41 (K): H 8.493 8.493 8.491 0.002 RESID 42 (A): N 121.396 121.396 122.183 -0.787 RESID 42 (A): HA 4.189 4.189 4.156 0.033 RESID 42 (A): CA 54.280 54.280 54.563 -0.283 RESID 42 (A): CB 17.900 17.900 17.956 -0.056 RESID 42 (A): H 7.918 7.918 7.739 0.179 RESID 43 (Q): N 116.883 116.883 116.906 -0.023 RESID 43 (Q): HA 4.136 4.136 4.223 -0.087 RESID 43 (Q): CA 57.410 57.410 57.939 -0.529 RESID 43 (Q): CB 29.580 29.580 29.138 0.442 RESID 43 (Q): H 7.591 7.591 7.579 0.012 RESID 44 (L): N 119.828 119.828 118.281 1.547 RESID 44 (L): HA 4.208 4.208 3.959 0.249 RESID 44 (L): CA 56.077 56.077 56.929 -0.852 RESID 44 (L): CB 42.427 42.427 41.821 0.606 RESID 44 (L): H 7.574 7.574 7.799 -0.225 RESID 45 (G): N 106.906 106.906 105.641 1.265 RESID 45 (G): CA 44.524 44.524 45.197 -0.673 RESID 45 (G): H 7.687 7.687 7.710 -0.023 RESID 46 (P): HA 4.447 4.447 4.421 0.026 RESID 46 (P): CA 63.110 63.110 62.747 0.363 RESID 46 (P): CB 32.430 32.430 32.347 0.083 RESID 47 (D): N 121.060 121.060 122.292 -1.232 RESID 47 (D): HA 4.578 4.578 4.820 -0.242 RESID 47 (D): CA 54.482 54.482 53.983 0.499 RESID 47 (D): CB 41.003 41.003 42.813 -1.810 RESID 47 (D): H 8.446 8.446 8.535 -0.089 RESID 48 (E): N 123.347 123.347 123.741 -0.394 RESID 48 (E): HA 4.244 4.244 4.328 -0.084 RESID 48 (E): CA 56.930 56.930 57.364 -0.433 RESID 48 (E): CB 30.547 30.547 30.831 -0.284 RESID 48 (E): H 8.577 8.577 8.762 -0.185 RESID 49 (S): N 116.751 116.751 116.463 0.288 RESID 49 (S): HA 4.349 4.349 4.265 0.084 RESID 49 (S): CA 59.380 59.380 59.984 -0.604 RESID 49 (S): CB 63.460 63.460 63.476 -0.016 RESID 49 (S): H 8.399 8.399 8.339 0.060 RESID 50 (K): N 121.935 121.935 121.649 0.286 RESID 50 (K): HA 4.441 4.441 4.223 0.218 RESID 50 (K): CA 56.520 56.520 56.990 -0.471 RESID 50 (K): CB 30.455 30.455 32.493 -2.038 RESID 50 (K): H 8.058 8.058 8.248 -0.190 RESID 51 (Q): N 122.155 122.155 120.374 1.781 RESID 51 (Q): HA 4.203 4.203 4.007 0.196 RESID 51 (Q): CA 57.209 57.209 57.396 -0.187 RESID 51 (Q): CB 30.788 30.788 29.297 1.491 RESID 51 (Q): H 8.273 8.273 8.229 0.044 RESID 52 (K): N 122.761 122.761 118.070 4.691 RESID 52 (K): HA 4.315 4.315 4.161 0.154 RESID 52 (K): CA 56.480 56.480 56.511 -0.031 RESID 52 (K): CB 32.922 32.922 34.097 -1.175 RESID 52 (K): H 8.251 8.251 8.119 0.132 RESID 53 (F): N 121.326 121.326 121.157 0.169 RESID 53 (F): HA 4.644 4.644 4.691 -0.047 RESID 53 (F): CA 57.640 57.640 56.540 1.100 RESID 53 (F): CB 39.588 39.588 41.084 -1.496 RESID 53 (F): H 8.153 8.153 7.941 0.212 RESID 54 (V): N 122.941 122.941 123.066 -0.125 RESID 54 (V): HA 4.043 4.043 4.114 -0.071 RESID 54 (V): CA 61.980 61.980 62.775 -0.795 RESID 54 (V): CB 33.181 33.181 32.384 0.797 RESID 54 (V): H 7.960 7.960 8.481 -0.521 RESID 55 (L): N 126.751 126.751 126.793 -0.042 RESID 55 (L): HA 4.313 4.313 4.611 -0.298 RESID 55 (L): CA 55.060 55.060 54.113 0.947 RESID 55 (L): CB 42.315 42.315 42.617 -0.302 RESID 55 (L): H 8.226 8.226 8.348 -0.122 RESID 56 (K): N 123.614 123.614 124.217 -0.603 RESID 56 (K): HA 4.372 4.372 4.527 -0.155 RESID 56 (K): CA 55.912 55.912 55.664 0.248 RESID 56 (K): CB 33.191 33.191 33.114 0.077 RESID 56 (K): H 8.320 8.320 8.535 -0.215 RESID 57 (T): N 115.794 115.794 118.006 -2.212 RESID 57 (T): HA 4.349 4.349 4.541 -0.192 RESID 57 (T): CA 58.960 58.960 60.083 -1.123 RESID 57 (T): CB 70.740 70.740 68.205 2.535 RESID 57 (T): H 7.892 7.892 8.307 -0.415 RESID 59 (K): N 121.755 121.755 122.822 -1.067 RESID 59 (K): HA 4.227 4.227 4.344 -0.117 RESID 59 (K): CA 56.520 56.520 55.916 0.604 RESID 59 (K): CB 33.094 33.094 33.443 -0.349 RESID 59 (K): H 8.300 8.300 8.354 -0.054 RESID 60 (A): N 125.263 125.263 123.400 1.863 RESID 60 (A): HA 4.278 4.278 4.509 -0.231 RESID 60 (A): CA 52.864 52.864 52.027 0.837 RESID 60 (A): CB 18.980 18.980 19.193 -0.213 RESID 60 (A): H 8.290 8.290 8.461 -0.171 RESID 61 (L): N 121.255 121.255 121.773 -0.518 RESID 61 (L): HA 4.280 4.280 4.392 -0.112 RESID 61 (L): CA 55.585 55.585 54.512 1.073 RESID 61 (L): CB 42.245 42.245 41.829 0.416 RESID 61 (L): H 8.144 8.144 7.756 0.388 RESID 62 (E): N 121.401 121.401 124.718 -3.317 RESID 62 (E): HA 4.276 4.276 4.360 -0.084 RESID 62 (E): CA 56.930 56.930 56.663 0.267 RESID 62 (E): CB 30.235 30.235 30.486 -0.251 RESID 62 (E): H 8.266 8.266 8.446 -0.180 RESID 64 (K): N 120.575 120.575 122.376 -1.801 RESID 64 (K): HA 4.244 4.244 4.339 -0.095 RESID 64 (K): CA 56.085 56.085 56.550 -0.465 RESID 64 (K): CB 29.470 29.470 33.119 -3.649 RESID 64 (K): H 8.106 8.106 8.184 -0.078 RESID 65 (I): N 122.492 122.492 118.402 4.090 RESID 65 (I): HA 4.140 4.140 4.495 -0.355 RESID 65 (I): CA 61.180 61.180 60.698 0.482 RESID 65 (I): CB 38.550 38.550 40.604 -2.054 RESID 65 (I): H 8.135 8.135 8.164 -0.029 RESID 66 (R): N 125.714 125.714 116.670 9.044 RESID 66 (R): HA 4.468 4.468 3.952 0.516 RESID 66 (R): CA 56.067 56.067 58.216 -2.149 RESID 66 (R): CB 31.026 31.026 28.705 2.321 RESID 66 (R): H 8.402 8.402 8.882 -0.480 RESID 67 (T): N 115.622 115.622 112.384 3.238 RESID 67 (T): HA 4.445 4.445 4.539 -0.094 RESID 67 (T): CA 61.650 61.650 61.573 0.077 RESID 67 (T): CB 69.620 69.620 70.122 -0.502 RESID 67 (T): H 8.281 8.281 8.250 0.031 RESID 68 (T): N 116.774 116.774 114.703 2.071 RESID 68 (T): HA 4.503 4.503 4.366 0.137 RESID 68 (T): CA 61.050 61.050 63.588 -2.538 RESID 68 (T): CB 69.210 69.210 68.484 0.726 RESID 68 (T): H 8.076 8.076 8.175 -0.099 RESID 69 (E): N 124.048 124.048 122.424 1.624 RESID 69 (E): HA 4.376 4.376 4.411 -0.035 RESID 69 (E): CA 56.400 56.400 56.858 -0.458 RESID 69 (E): CB 30.618 30.618 30.687 -0.069 RESID 69 (E): H 8.515 8.515 8.698 -0.183 RESID 70 (T): N 118.988 118.988 112.366 6.622 RESID 70 (T): HA 3.741 3.741 4.541 -0.800 RESID 70 (T): CA 64.680 64.680 62.678 2.002 RESID 70 (T): CB 68.770 68.770 69.977 -1.207 RESID 70 (T): H 8.259 8.259 7.492 0.767 RESID 71 (Q): N 125.858 125.858 127.838 -1.980 RESID 71 (Q): HA 4.294 4.294 4.639 -0.345 RESID 71 (Q): CA 57.400 57.400 55.826 1.574 RESID 71 (Q): CB 32.071 32.071 30.446 1.625 RESID 71 (Q): H 8.795 8.795 8.650 0.145 RESID 72 (V): N 113.505 113.505 115.887 -2.382 RESID 72 (V): HA 4.898 4.898 4.287 0.611 RESID 72 (V): CA 58.620 58.620 60.820 -2.200 RESID 72 (V): CB 35.404 35.404 36.578 -1.174 RESID 72 (V): H 7.325 7.325 7.758 -0.433 RESID 73 (L): N 128.725 128.725 124.422 4.303 RESID 73 (L): HA 5.092 5.092 4.898 0.194 RESID 73 (L): CA 52.740 52.740 53.194 -0.454 RESID 73 (L): CB 45.081 45.081 45.763 -0.682 RESID 73 (L): H 8.170 8.170 8.225 -0.055 RESID 74 (V): N 127.634 127.634 122.871 4.763 RESID 74 (V): HA 4.766 4.766 4.159 0.607 RESID 74 (V): CA 62.090 62.090 61.227 0.862 RESID 74 (V): CB 31.690 31.690 31.480 0.210 RESID 74 (V): H 8.913 8.913 8.223 0.690 RESID 75 (A): N 132.602 132.602 130.682 1.920 RESID 75 (A): HA 4.807 4.807 4.835 -0.028 RESID 75 (A): CA 50.900 50.900 51.006 -0.106 RESID 75 (A): CB 23.920 23.920 21.707 2.213 RESID 75 (A): H 9.421 9.421 8.438 0.983 RESID 76 (S): N 111.274 111.274 118.079 -6.805 RESID 76 (S): HA 4.951 4.951 4.775 0.176 RESID 76 (S): CA 56.940 56.940 57.518 -0.578 RESID 76 (S): CB 65.960 65.960 65.803 0.157 RESID 76 (S): H 8.106 8.106 8.532 -0.426 RESID 77 (A): N 125.393 125.393 123.406 1.987 RESID 77 (A): HA 4.461 4.461 4.481 -0.020 RESID 77 (A): CA 52.754 52.754 51.876 0.878 RESID 77 (A): CB 19.740 19.740 21.682 -1.942 RESID 77 (A): H 9.004 9.004 8.310 0.694 RESID 78 (Q): N 116.290 116.290 118.495 -2.205 RESID 78 (Q): HA 4.443 4.443 3.970 0.473 RESID 78 (Q): CA 56.630 56.630 56.619 0.011 RESID 78 (Q): CB 30.553 30.553 28.878 1.675 RESID 78 (Q): H 7.985 7.985 8.555 -0.570 RESID 81 (L): HA 4.563 4.563 4.599 -0.036 RESID 81 (L): CA 47.000 47.000 55.699 -8.699 RESID 81 (L): CB 41.021 41.021 42.677 -1.656 RESID 82 (L): HA 4.798 4.798 4.496 0.302 RESID 83 (E): HA 3.906 3.906 4.068 -0.162 RESID 85 (R): N 119.948 119.948 119.598 0.350 RESID 85 (R): HA 3.871 3.871 4.063 -0.192 RESID 85 (R): CA 60.680 60.680 59.589 1.091 RESID 85 (R): CB 31.921 31.921 30.050 1.871 RESID 85 (R): H 8.229 8.229 8.220 0.009 RESID 86 (L): N 120.227 120.227 120.759 -0.532 RESID 86 (L): HA 3.826 3.826 3.849 -0.023 RESID 86 (L): CA 58.190 58.190 58.316 -0.126 RESID 86 (L): CB 41.588 41.588 41.637 -0.049 RESID 86 (L): H 8.459 8.459 8.556 -0.097 RESID 87 (K): N 120.470 120.470 119.214 1.256 RESID 87 (K): HA 4.021 4.021 3.956 0.065 RESID 87 (K): CA 59.380 59.380 59.359 0.021 RESID 87 (K): CB 32.898 32.898 32.070 0.828 RESID 87 (K): H 7.945 7.945 7.680 0.265 RESID 88 (L): N 119.799 119.799 120.486 -0.687 RESID 88 (L): HA 4.207 4.207 4.065 0.142 RESID 88 (L): CA 57.680 57.680 57.696 -0.015 RESID 88 (L): CB 41.225 41.225 41.219 0.006 RESID 88 (L): H 7.547 7.547 7.741 -0.194 RESID 89 (V): N 118.828 118.828 119.082 -0.254 RESID 89 (V): HA 3.318 3.318 3.491 -0.173 RESID 89 (V): CA 67.750 67.750 67.512 0.238 RESID 89 (V): CB 31.378 31.378 31.492 -0.114 RESID 89 (V): H 8.347 8.347 8.359 -0.012 RESID 90 (S): N 114.835 114.835 115.673 -0.838 RESID 90 (S): HA 4.207 4.207 3.977 0.230 RESID 90 (S): CA 62.000 62.000 61.928 0.072 RESID 90 (S): CB 62.770 62.770 62.867 -0.097 RESID 90 (S): H 7.942 7.942 8.381 -0.439 RESID 91 (E): HA 4.043 4.043 4.052 -0.009 RESID 91 (E): CA 59.440 59.440 59.708 -0.268 RESID 91 (E): CB 30.234 30.234 29.807 0.427 RESID 92 (L): N 119.720 119.720 118.545 1.175 RESID 92 (L): HA 3.948 3.948 4.059 -0.111 RESID 92 (L): CA 58.120 58.120 57.309 0.811 RESID 92 (L): CB 40.576 40.576 41.502 -0.926 RESID 92 (L): H 8.379 8.379 8.487 -0.108 RESID 93 (Q): N 120.938 120.938 121.441 -0.503 RESID 93 (Q): HA 4.553 4.553 4.834 -0.281 RESID 93 (Q): CA 59.050 59.050 58.725 0.325 RESID 93 (Q): CB 27.980 27.980 28.896 -0.916 RESID 93 (Q): H 8.751 8.751 8.343 0.408 RESID 94 (D): N 122.442 122.442 120.928 1.514 RESID 94 (D): HA 4.459 4.459 4.497 -0.038 RESID 94 (D): CA 57.100 57.100 56.843 0.257 RESID 94 (D): CB 40.261 40.261 41.081 -0.820 RESID 94 (D): H 8.470 8.470 8.306 0.164 RESID 95 (A): N 120.437 120.437 120.327 0.110 RESID 95 (A): HA 4.512 4.512 4.490 0.022 RESID 95 (A): CA 51.745 51.745 53.572 -1.827 RESID 95 (A): CB 20.020 20.020 19.534 0.486 RESID 95 (A): H 7.340 7.340 7.857 -0.517 RESID 96 (G): N 106.865 106.865 105.053 1.812 RESID 96 (G): CA 45.290 45.290 44.760 0.530 RESID 96 (G): H 7.987 7.987 7.613 0.374 RESID 97 (I): N 122.489 122.489 114.114 8.375 RESID 97 (I): HA 4.254 4.254 4.592 -0.338 RESID 97 (I): CA 58.650 58.650 57.990 0.660 RESID 97 (I): CB 37.973 37.973 41.066 -3.093 RESID 97 (I): H 8.062 8.062 8.145 -0.083 RESID 98 (K): N 127.459 127.459 124.447 3.012 RESID 98 (K): HA 4.507 4.507 4.258 0.249 RESID 98 (K): CA 55.921 55.921 56.924 -1.003 RESID 98 (K): CB 31.434 31.434 31.927 -0.493 RESID 98 (K): H 8.574 8.574 8.778 -0.204 RESID 99 (A): N 130.423 130.423 128.544 1.879 RESID 99 (A): HA 5.764 5.764 5.161 0.603 RESID 99 (A): CA 49.211 49.211 50.688 -1.476 RESID 99 (A): CB 24.870 24.870 20.948 3.921 RESID 99 (A): H 7.813 7.813 8.278 -0.465 RESID 100 (E): N 118.988 118.988 121.645 -2.657 RESID 100 (E): HA 4.835 4.835 4.503 0.332 RESID 100 (E): CA 54.706 54.706 56.151 -1.445 RESID 100 (E): CB 35.921 35.921 33.850 2.071 RESID 100 (E): H 8.226 8.226 8.444 -0.218 RESID 101 (L): N 120.024 120.024 124.609 -4.585 RESID 101 (L): HA 4.714 4.714 4.431 0.283 RESID 101 (L): CA 54.760 54.760 54.193 0.567 RESID 101 (L): CB 44.084 44.084 42.761 1.323 RESID 101 (L): H 8.478 8.478 8.446 0.032 RESID 102 (L): N 118.623 118.623 122.449 -3.826 RESID 102 (L): HA 4.034 4.034 4.436 -0.402 RESID 102 (L): CA 58.460 58.460 53.535 4.926 RESID 102 (L): CB 41.225 41.225 44.787 -3.562 RESID 102 (L): H 8.763 8.763 7.965 0.798 RESID 103 (Y): N 115.970 115.970 115.356 0.614 RESID 103 (Y): HA 4.582 4.582 4.150 0.432 RESID 103 (Y): CA 55.973 55.973 59.274 -3.301 RESID 103 (Y): CB 38.732 38.732 37.341 1.391 RESID 103 (Y): H 7.378 7.378 8.390 -1.012 RESID 104 (K): N 120.577 120.577 117.954 2.623 RESID 104 (K): HA 4.139 4.139 4.582 -0.443 RESID 104 (K): CA 56.480 56.480 56.436 0.044 RESID 104 (K): CB 32.922 32.922 33.338 -0.416 RESID 104 (K): H 7.906 7.906 7.786 0.120 RESID 110 (L): HA 4.029 4.029 3.989 0.040 RESID 112 (Q): HA 3.999 3.999 4.231 -0.232 RESID 113 (L): N 120.147 120.147 121.290 -1.143 RESID 113 (L): HA 3.983 3.983 4.310 -0.327 RESID 113 (L): CA 58.420 58.420 56.897 1.523 RESID 113 (L): CB 40.593 40.593 41.437 -0.844 RESID 113 (L): H 8.365 8.365 7.932 0.433 RESID 114 (Q): N 119.995 119.995 118.470 1.525 RESID 114 (Q): HA 4.037 4.037 3.852 0.185 RESID 114 (Q): CA 58.970 58.970 58.903 0.067 RESID 114 (Q): CB 28.190 28.190 28.782 -0.591 RESID 114 (Q): H 8.126 8.126 8.563 -0.437 RESID 115 (Y): N 120.358 120.358 121.264 -0.906 RESID 115 (Y): HA 4.295 4.295 4.214 0.081 RESID 115 (Y): CA 61.030 61.030 60.672 0.358 RESID 115 (Y): CB 37.769 37.769 38.778 -1.009 RESID 115 (Y): H 7.819 7.819 8.038 -0.219 RESID 116 (C): N 116.264 116.264 116.623 -0.359 RESID 116 (C): HA 3.816 3.816 4.014 -0.198 RESID 116 (C): CA 64.230 64.230 60.260 3.970 RESID 116 (C): CB 27.320 27.320 26.899 0.421 RESID 116 (C): H 7.710 7.710 7.911 -0.201 RESID 117 (E): N 119.526 119.526 121.585 -2.059 RESID 117 (E): HA 3.848 3.848 3.923 -0.075 RESID 117 (E): CA 59.150 59.150 59.311 -0.161 RESID 117 (E): CB 29.700 29.700 29.400 0.300 RESID 117 (E): H 7.912 7.912 7.604 0.308 RESID 118 (E): N 119.875 119.875 119.464 0.411 RESID 118 (E): HA 3.969 3.969 4.180 -0.211 RESID 118 (E): CA 58.780 58.780 58.380 0.400 RESID 118 (E): CB 29.810 29.810 29.877 -0.067 RESID 118 (E): H 7.988 7.988 7.661 0.327 RESID 119 (A): N 119.118 119.118 122.679 -3.561 RESID 119 (A): HA 4.166 4.166 4.353 -0.187 RESID 119 (A): CA 52.654 52.654 50.785 1.869 RESID 119 (A): CB 19.080 19.080 17.281 1.799 RESID 119 (A): H 8.137 8.137 7.472 0.665 RESID 120 (G): N 106.604 106.604 107.733 -1.129 RESID 120 (G): CA 46.377 46.377 46.040 0.337 RESID 120 (G): H 7.550 7.550 7.465 0.085 RESID 121 (I): N 124.026 124.026 122.098 1.928 RESID 121 (I): HA 4.011 4.011 4.137 -0.126 RESID 121 (I): CA 63.050 63.050 61.817 1.233 RESID 121 (I): CB 40.051 40.051 38.974 1.077 RESID 121 (I): H 7.918 7.918 7.711 0.207 RESID 123 (L): N 119.541 119.541 126.499 -6.958 RESID 123 (L): HA 5.503 5.503 4.540 0.963 RESID 123 (L): CA 53.686 53.686 55.404 -1.718 RESID 123 (L): CB 47.057 47.057 41.713 5.344 RESID 123 (L): H 6.973 6.973 8.121 -1.148 RESID 124 (V): N 119.580 119.580 127.466 -7.886 RESID 124 (V): HA 5.036 5.036 4.727 0.309 RESID 124 (V): CA 59.580 59.580 61.405 -1.825 RESID 124 (V): CB 35.257 35.257 32.378 2.879 RESID 124 (V): H 8.823 8.823 8.152 0.671 RESID 125 (A): N 130.810 130.810 130.403 0.407 RESID 125 (A): HA 5.156 5.156 4.947 0.209 RESID 125 (A): CA 49.195 49.195 50.275 -1.080 RESID 125 (A): CB 20.060 20.060 21.227 -1.167 RESID 125 (A): H 9.083 9.083 8.562 0.521 RESID 126 (I): N 124.925 124.925 125.702 -0.777 RESID 126 (I): HA 4.503 4.503 4.597 -0.094 RESID 126 (I): CA 60.960 60.960 59.520 1.440 RESID 126 (I): CB 39.805 39.805 35.419 4.386 RESID 126 (I): H 9.564 9.564 8.540 1.024 RESID 127 (I): HA 4.643 4.643 4.246 0.397 RESID 127 (I): CA 59.440 59.440 62.127 -2.687 RESID 127 (I): CB 41.002 41.002 39.319 1.683 RESID 129 (E): N 121.547 121.547 121.283 0.264 RESID 129 (E): HA 3.948 3.948 4.209 -0.261 RESID 129 (E): CA 60.400 60.400 57.479 2.921 RESID 129 (E): CB 30.302 30.302 29.659 0.643 RESID 129 (E): H 9.035 9.035 8.136 0.899 RESID 130 (Q): N 120.221 120.221 120.605 -0.384 RESID 130 (Q): HA 3.877 3.877 4.089 -0.212 RESID 130 (Q): CA 58.420 58.420 59.525 -1.105 RESID 130 (Q): CB 28.400 28.400 29.008 -0.608 RESID 130 (Q): H 8.914 8.914 8.553 0.361 RESID 131 (E): N 120.680 120.680 120.180 0.500 RESID 131 (E): HA 3.939 3.939 4.120 -0.181 RESID 131 (E): CA 61.210 61.210 58.905 2.305 RESID 131 (E): CB 28.170 28.170 29.563 -1.393 RESID 131 (E): H 8.871 8.871 7.881 0.990 RESID 132 (L): N 118.303 118.303 120.011 -1.708 RESID 132 (L): HA 4.362 4.362 4.023 0.339 RESID 132 (L): CA 56.116 56.116 58.015 -1.899 RESID 132 (L): CB 41.823 41.823 42.089 -0.266 RESID 132 (L): H 8.152 8.152 7.734 0.418 RESID 133 (K): N 120.924 120.924 118.639 2.285 RESID 133 (K): HA 4.081 4.081 4.205 -0.124 RESID 133 (K): CA 59.580 59.580 58.847 0.733 RESID 133 (K): CB 32.472 32.472 32.686 -0.214 RESID 133 (K): H 7.631 7.631 7.751 -0.120 RESID 134 (D): N 118.256 118.256 117.196 1.060 RESID 134 (D): HA 4.669 4.669 4.634 0.035 RESID 134 (D): CA 55.151 55.151 55.558 -0.407 RESID 134 (D): CB 41.381 41.381 41.398 -0.017 RESID 134 (D): H 7.985 7.985 8.036 -0.051 RESID 135 (G): N 109.383 109.383 106.185 3.198 RESID 135 (G): CA 46.563 46.563 45.068 1.495 RESID 135 (G): H 8.019 8.019 8.180 -0.161 RESID 136 (V): N 117.112 117.112 117.348 -0.236 RESID 136 (V): HA 4.903 4.903 4.027 0.876 RESID 136 (V): CA 59.950 59.950 61.216 -1.266 RESID 136 (V): CB 35.885 35.885 33.831 2.054 RESID 136 (V): H 8.229 8.229 7.591 0.638 RESID 137 (I): N 121.971 121.971 121.094 0.877 RESID 137 (I): HA 4.174 4.174 4.570 -0.396 RESID 137 (I): CA 58.560 58.560 60.460 -1.900 RESID 137 (I): CB 40.789 40.789 40.078 0.711 RESID 137 (I): H 8.975 8.975 8.058 0.917 RESID 138 (K): N 126.613 126.613 125.254 1.359 RESID 138 (K): HA 4.924 4.924 4.964 -0.040 RESID 138 (K): CA 55.715 55.715 55.093 0.622 RESID 138 (K): CB 33.217 33.217 35.257 -2.040 RESID 138 (K): H 7.726 7.726 8.170 -0.444 RESID 139 (L): N 129.177 129.177 127.217 1.960 RESID 139 (L): HA 5.203 5.203 5.229 -0.026 RESID 139 (L): CA 53.290 53.290 53.773 -0.483 RESID 139 (L): CB 44.760 44.760 44.790 -0.030 RESID 139 (L): H 9.404 9.404 8.442 0.962 RESID 140 (R): N 128.243 128.243 122.602 5.641 RESID 140 (R): HA 5.262 5.262 4.768 0.494 RESID 140 (R): CA 53.685 53.685 54.757 -1.072 RESID 140 (R): CB 27.990 27.990 33.364 -5.374 RESID 140 (R): H 9.540 9.540 8.998 0.542 RESID 142 (V): N 129.670 129.670 122.187 7.483 RESID 142 (V): HA 3.547 3.547 3.689 -0.142 RESID 142 (V): CA 65.950 65.950 65.706 0.244 RESID 142 (V): CB 32.688 32.688 31.580 1.108 RESID 142 (V): H 8.336 8.336 7.905 0.431 RESID 143 (T): N 111.061 111.061 113.475 -2.414 RESID 143 (T): HA 4.157 4.157 4.092 0.065 RESID 143 (T): CA 69.400 69.400 64.403 4.997 RESID 143 (T): CB 70.020 70.020 68.792 1.228 RESID 143 (T): H 8.248 8.248 8.329 -0.081 RESID 144 (S): N 115.158 115.158 115.858 -0.700 RESID 144 (S): HA 4.514 4.514 4.431 0.083 RESID 144 (S): CA 58.370 58.370 60.132 -1.762 RESID 144 (S): CB 64.500 64.500 63.544 0.956 RESID 144 (S): H 7.812 7.812 8.379 -0.567 RESID 145 (R): N 116.527 116.527 120.079 -3.552 RESID 145 (R): HA 3.826 3.826 4.615 -0.789 RESID 145 (R): CA 58.300 58.300 56.214 2.086 RESID 145 (R): CB 28.200 28.200 32.376 -4.176 RESID 145 (R): H 7.836 7.836 7.878 -0.042 RESID 146 (E): N 119.889 119.889 115.830 4.059 RESID 146 (E): HA 4.269 4.269 4.339 -0.070 RESID 146 (E): CA 56.930 56.930 57.209 -0.279 RESID 146 (E): CB 31.638 31.638 32.587 -0.950 RESID 146 (E): H 7.675 7.675 8.036 -0.361 RESID 147 (E): N 124.286 124.286 118.906 5.380 RESID 147 (E): HA 5.319 5.319 5.181 0.138 RESID 147 (E): CA 54.935 54.935 55.054 -0.119 RESID 147 (E): CB 33.740 33.740 33.529 0.211 RESID 147 (E): H 8.602 8.602 8.081 0.521 RESID 148 (V): N 120.587 120.587 118.828 1.759 RESID 148 (V): HA 4.534 4.534 4.248 0.286 RESID 148 (V): CA 59.660 59.660 60.388 -0.728 RESID 148 (V): CB 35.690 35.690 36.518 -0.828 RESID 148 (V): H 8.536 8.536 8.634 -0.098 RESID 149 (D): N 125.031 125.031 126.080 -1.049 RESID 149 (D): HA 5.154 5.154 5.086 0.068 RESID 149 (D): CA 53.913 53.913 53.669 0.244 RESID 149 (D): CB 40.781 40.781 42.015 -1.234 RESID 149 (D): H 8.411 8.411 8.271 0.140 RESID 150 (V): N 123.264 123.264 118.065 5.199 RESID 150 (V): HA 4.400 4.400 4.599 -0.199 RESID 150 (V): CA 59.640 59.640 59.098 0.542 RESID 150 (V): CB 35.025 35.025 35.821 -0.795 RESID 150 (V): H 9.061 9.061 8.811 0.250 RESID 151 (R): N 125.112 125.112 120.431 4.681 RESID 151 (R): HA 4.408 4.408 4.475 -0.067 RESID 151 (R): CA 57.110 57.110 54.829 2.281 RESID 151 (R): CB 29.890 29.890 30.512 -0.622 RESID 151 (R): H 9.048 9.048 8.695 0.353 RESID 152 (R): N 124.828 124.828 120.560 4.268 RESID 152 (R): HA 3.666 3.666 3.788 -0.122 RESID 152 (R): CA 60.030 60.030 59.796 0.234 RESID 152 (R): CB 30.010 30.010 28.706 1.304 RESID 152 (R): H 8.582 8.582 8.790 -0.208 RESID 153 (E): N 116.730 116.730 117.846 -1.116 RESID 153 (E): HA 4.200 4.200 4.147 0.053 RESID 153 (E): CA 58.970 58.970 59.422 -0.452 RESID 153 (E): CB 28.580 28.580 29.383 -0.803 RESID 153 (E): H 9.924 9.924 8.532 1.392 RESID 154 (D): N 119.318 119.318 119.903 -0.585 RESID 154 (D): HA 5.018 5.018 4.428 0.590 RESID 154 (D): CA 54.392 54.392 56.967 -2.575 RESID 154 (D): CB 42.290 42.290 40.354 1.936 RESID 154 (D): H 7.758 7.758 8.771 -1.013 RESID 155 (L): N 121.863 121.863 120.726 1.137 RESID 155 (L): HA 3.815 3.815 4.192 -0.377 RESID 155 (L): CA 59.170 59.170 57.573 1.597 RESID 155 (L): CB 42.628 42.628 42.280 0.348 RESID 155 (L): H 7.315 7.315 7.479 -0.164 RESID 156 (V): N 118.555 118.555 119.437 -0.882 RESID 156 (V): HA 3.255 3.255 3.516 -0.261 RESID 156 (V): CA 67.660 67.660 66.910 0.750 RESID 156 (V): CB 31.230 31.230 31.554 -0.324 RESID 156 (V): H 8.490 8.490 7.715 0.775 RESID 157 (E): N 118.568 118.568 118.989 -0.421 RESID 157 (E): HA 3.910 3.910 4.014 -0.104 RESID 157 (E): CA 59.420 59.420 59.840 -0.421 RESID 157 (E): H 8.138 8.138 8.547 -0.409 RESID 158 (E): N 118.484 118.484 120.231 -1.747 RESID 158 (E): HA 4.140 4.140 4.022 0.118 RESID 158 (E): CA 57.290 57.290 59.537 -2.247 RESID 158 (E): CB 29.474 29.474 29.702 -0.228 RESID 158 (E): H 8.138 8.138 7.633 0.505 RESID 159 (I): N 119.508 119.508 119.447 0.061 RESID 159 (I): HA 3.428 3.428 3.756 -0.328 RESID 159 (I): CA 65.890 65.890 65.137 0.753 RESID 159 (I): CB 30.000 30.000 37.783 -7.783 RESID 159 (I): H 8.482 8.482 7.874 0.608 RESID 160 (K): N 121.513 121.513 120.526 0.987 RESID 160 (K): HA 3.778 3.778 3.931 -0.153 RESID 160 (K): CA 60.850 60.850 60.141 0.709 RESID 160 (K): CB 32.250 32.250 32.205 0.046 RESID 160 (K): H 8.424 8.424 7.874 0.550 RESID 161 (R): N 118.966 118.966 117.681 1.285 RESID 161 (R): HA 4.069 4.069 4.042 0.027 RESID 161 (R): CA 59.330 59.330 58.850 0.480 RESID 161 (R): CB 30.892 30.892 30.276 0.616 RESID 161 (R): H 8.248 8.248 8.209 0.039 RESID 162 (R): N 117.033 117.033 117.672 -0.639 RESID 162 (R): HA 4.242 4.242 4.095 0.147 RESID 162 (R): CA 58.058 58.058 59.120 -1.062 RESID 162 (R): CB 31.790 31.790 30.450 1.340 RESID 162 (R): H 7.811 7.811 7.698 0.113 RESID 163 (T): N 108.588 108.588 112.742 -4.154 RESID 163 (T): HA 4.549 4.549 4.127 0.422 RESID 163 (T): CA 61.820 61.820 64.499 -2.679 RESID 163 (T): CB 70.020 70.020 69.146 0.874 RESID 163 (T): H 7.831 7.831 8.036 -0.205 RESID 164 (G): N 110.640 110.640 109.481 1.159 RESID 164 (G): CA 45.713 45.713 45.065 0.648 RESID 164 (G): H 7.847 7.847 7.609 0.238 RESID 165 (Q): N 120.993 120.993 119.931 1.062 RESID 165 (Q): HA 3.942 3.942 4.081 -0.139 RESID 165 (Q): CA 56.077 56.077 55.700 0.377 RESID 165 (Q): CB 29.569 29.569 28.544 1.025 RESID 165 (Q): H 8.141 8.141 8.249 -0.108 RESID 167 (L): N 122.540 122.540 123.829 -1.289 RESID 167 (L): H 8.370 8.370 8.436 -0.066 RESID 168 (S): N 116.635 116.635 117.365 -0.730 RESID 168 (S): H 8.269 8.269 8.165 0.104 RESID 169 (I): N 122.767 122.767 123.988 -1.221 RESID 169 (I): H 8.165 8.165 8.164 0.001 N HA C CA CB H RESID 3 (R): 1.848 0.112 ----- -0.282 -0.265 0.156 RESID 4 (A): -1.422 0.110 ----- -0.124 -0.025 -0.220 RESID 5 (A): 0.380 -0.119 ----- 0.095 0.270 -0.395 RESID 6 (L): 1.759 0.124 ----- 0.011 0.216 -0.460 RESID 7 (E): -0.548 -0.020 ----- -0.128 -0.116 0.251 RESID 8 (E): 1.845 0.163 ----- 0.053 0.389 -0.190 RESID 9 (L): -0.066 0.125 ----- 0.343 -0.349 0.218 RESID 10 (V): 1.388 -0.079 ----- 1.631 1.403 0.597 RESID 11 (K): 2.596 0.085 ----- -0.194 -0.113 0.293 RESID 12 (L): 4.639 -0.098 ----- 0.216 0.827 0.733 RESID 13 (Q): 0.976 0.288 ----- -2.234 -1.546 1.312 RESID 14 (G): 2.715 ----- ----- 0.705 ----- 0.586 RESID 15 (E): 0.979 0.170 ----- -0.338 -0.089 0.002 RESID 16 (R): 3.216 0.058 ----- -0.312 -0.690 -0.039 RESID 17 (V): -0.415 -0.159 ----- 1.125 0.184 0.387 RESID 18 (R): -0.089 -0.039 ----- 0.144 0.376 0.048 RESID 19 (G): 0.064 ----- ----- 0.151 ----- 0.499 RESID 20 (L): 3.177 -0.245 ----- 0.574 0.778 0.278 RESID 21 (K): -2.922 0.181 ----- 0.464 0.235 -0.394 RESID 22 (Q): 4.391 -0.097 ----- 0.404 -0.110 0.538 RESID 23 (Q): -1.749 -0.014 ----- -1.723 -0.285 0.021 RESID 24 (K): -0.159 -0.531 ----- 1.795 -4.057 -0.296 RESID 25 (A): -1.861 0.169 ----- -1.269 3.347 -0.155 RESID 26 (S): 1.528 -0.050 ----- 0.199 1.485 0.001 RESID 27 (A): 1.254 -0.017 ----- 0.988 0.149 0.091 RESID 28 (E): -0.833 0.015 ----- 0.371 -0.301 0.047 RESID 29 (L): 3.164 0.199 ----- 0.023 -0.046 -0.208 RESID 30 (I): -0.757 -0.238 ----- 1.967 0.643 -0.840 RESID 31 (E): -1.371 0.012 ----- -0.353 0.021 -0.018 RESID 32 (E): 0.848 0.052 ----- -0.120 0.132 -0.166 RESID 33 (E): 1.141 0.099 ----- -0.924 -1.618 0.061 RESID 34 (V): 7.652 0.081 ----- 0.225 0.693 0.888 RESID 35 (A): 1.310 0.145 ----- 0.534 -0.827 0.356 RESID 36 (K): -1.062 -0.015 ----- 0.193 0.482 -0.069 RESID 37 (L): 1.582 -0.155 ----- 0.121 0.609 0.087 RESID 38 (L): -2.262 0.138 ----- 0.042 -0.055 0.799 RESID 39 (K): 3.281 0.098 ----- 0.173 0.386 0.162 RESID 40 (L): 0.147 0.098 ----- -0.485 1.366 -0.032 RESID 41 (K): -1.369 -0.110 ----- 0.635 0.640 0.002 RESID 42 (A): -0.787 0.033 ----- -0.283 -0.056 0.179 RESID 43 (Q): -0.023 -0.087 ----- -0.529 0.442 0.012 RESID 44 (L): 1.547 0.249 ----- -0.852 0.606 -0.225 RESID 45 (G): 1.265 ----- ----- -0.673 ----- -0.023 RESID 46 (P): ----- 0.026 ----- 0.363 0.083 ----- RESID 47 (D): -1.232 -0.242 ----- 0.499 -1.810 -0.089 RESID 48 (E): -0.394 -0.084 ----- -0.433 -0.284 -0.185 RESID 49 (S): 0.288 0.084 ----- -0.604 -0.016 0.060 RESID 50 (K): 0.286 0.218 ----- -0.471 -2.038 -0.190 RESID 51 (Q): 1.781 0.196 ----- -0.187 1.491 0.044 RESID 52 (K): 4.691 0.154 ----- -0.031 -1.175 0.132 RESID 53 (F): 0.169 -0.047 ----- 1.100 -1.496 0.212 RESID 54 (V): -0.125 -0.071 ----- -0.795 0.797 -0.521 RESID 55 (L): -0.042 -0.298 ----- 0.947 -0.302 -0.122 RESID 56 (K): -0.603 -0.155 ----- 0.248 0.077 -0.215 RESID 57 (T): -2.212 -0.192 ----- -1.123 2.535 -0.415 RESID 59 (K): -1.067 -0.117 ----- 0.604 -0.349 -0.054 RESID 60 (A): 1.863 -0.231 ----- 0.837 -0.213 -0.171 RESID 61 (L): -0.518 -0.112 ----- 1.073 0.416 0.388 RESID 62 (E): -3.317 -0.084 ----- 0.267 -0.251 -0.180 RESID 64 (K): -1.801 -0.095 ----- -0.465 -3.649 -0.078 RESID 65 (I): 4.090 -0.355 ----- 0.482 -2.054 -0.029 RESID 66 (R): 9.044 0.516 ----- -2.149 2.321 -0.480 RESID 67 (T): 3.238 -0.094 ----- 0.077 -0.502 0.031 RESID 68 (T): 2.071 0.137 ----- -2.538 0.726 -0.099 RESID 69 (E): 1.624 -0.035 ----- -0.458 -0.069 -0.183 RESID 70 (T): 6.622 -0.800 ----- 2.002 -1.207 0.767 RESID 71 (Q): -1.980 -0.345 ----- 1.574 1.625 0.145 RESID 72 (V): -2.382 0.611 ----- -2.200 -1.174 -0.433 RESID 73 (L): 4.303 0.194 ----- -0.454 -0.682 -0.055 RESID 74 (V): 4.763 0.607 ----- 0.862 0.210 0.690 RESID 75 (A): 1.920 -0.028 ----- -0.106 2.213 0.983 RESID 76 (S): -6.805 0.176 ----- -0.578 0.157 -0.426 RESID 77 (A): 1.987 -0.020 ----- 0.878 -1.942 0.694 RESID 78 (Q): -2.205 0.473 ----- 0.011 1.675 -0.570 RESID 81 (L): ----- -0.036 ----- -8.699 -1.656 ----- RESID 82 (L): ----- 0.302 ----- ----- ----- ----- RESID 83 (E): ----- -0.162 ----- ----- ----- ----- RESID 85 (R): 0.350 -0.192 ----- 1.091 1.871 0.009 RESID 86 (L): -0.532 -0.023 ----- -0.126 -0.049 -0.097 RESID 87 (K): 1.256 0.065 ----- 0.021 0.828 0.265 RESID 88 (L): -0.687 0.142 ----- -0.015 0.006 -0.194 RESID 89 (V): -0.254 -0.173 ----- 0.238 -0.114 -0.012 RESID 90 (S): -0.838 0.230 ----- 0.072 -0.097 -0.439 RESID 91 (E): ----- -0.009 ----- -0.268 0.427 ----- RESID 92 (L): 1.175 -0.111 ----- 0.811 -0.926 -0.108 RESID 93 (Q): -0.503 -0.281 ----- 0.325 -0.916 0.408 RESID 94 (D): 1.514 -0.038 ----- 0.257 -0.820 0.164 RESID 95 (A): 0.110 0.022 ----- -1.827 0.486 -0.517 RESID 96 (G): 1.812 ----- ----- 0.530 ----- 0.374 RESID 97 (I): 8.375 -0.338 ----- 0.660 -3.093 -0.083 RESID 98 (K): 3.012 0.249 ----- -1.003 -0.493 -0.204 RESID 99 (A): 1.879 0.603 ----- -1.476 3.921 -0.465 RESID 100 (E): -2.657 0.332 ----- -1.445 2.071 -0.218 RESID 101 (L): -4.585 0.283 ----- 0.567 1.323 0.032 RESID 102 (L): -3.826 -0.402 ----- 4.926 -3.562 0.798 RESID 103 (Y): 0.614 0.432 ----- -3.301 1.391 -1.012 RESID 104 (K): 2.623 -0.443 ----- 0.044 -0.416 0.120 RESID 110 (L): ----- 0.040 ----- ----- ----- ----- RESID 112 (Q): ----- -0.232 ----- ----- ----- ----- RESID 113 (L): -1.143 -0.327 ----- 1.523 -0.844 0.433 RESID 114 (Q): 1.525 0.185 ----- 0.067 -0.591 -0.437 RESID 115 (Y): -0.906 0.081 ----- 0.358 -1.009 -0.219 RESID 116 (C): -0.359 -0.198 ----- 3.970 0.421 -0.201 RESID 117 (E): -2.059 -0.075 ----- -0.161 0.300 0.308 RESID 118 (E): 0.411 -0.211 ----- 0.400 -0.067 0.327 RESID 119 (A): -3.561 -0.187 ----- 1.869 1.799 0.665 RESID 120 (G): -1.129 ----- ----- 0.337 ----- 0.085 RESID 121 (I): 1.928 -0.126 ----- 1.233 1.077 0.207 RESID 123 (L): -6.958 0.963 ----- -1.718 5.344 -1.148 RESID 124 (V): -7.886 0.309 ----- -1.825 2.879 0.671 RESID 125 (A): 0.407 0.209 ----- -1.080 -1.167 0.521 RESID 126 (I): -0.777 -0.094 ----- 1.440 4.386 1.024 RESID 127 (I): ----- 0.397 ----- -2.687 1.683 ----- RESID 129 (E): 0.264 -0.261 ----- 2.921 0.643 0.899 RESID 130 (Q): -0.384 -0.212 ----- -1.105 -0.608 0.361 RESID 131 (E): 0.500 -0.181 ----- 2.305 -1.393 0.990 RESID 132 (L): -1.708 0.339 ----- -1.899 -0.266 0.418 RESID 133 (K): 2.285 -0.124 ----- 0.733 -0.214 -0.120 RESID 134 (D): 1.060 0.035 ----- -0.407 -0.017 -0.051 RESID 135 (G): 3.198 ----- ----- 1.495 ----- -0.161 RESID 136 (V): -0.236 0.876 ----- -1.266 2.054 0.638 RESID 137 (I): 0.877 -0.396 ----- -1.900 0.711 0.917 RESID 138 (K): 1.359 -0.040 ----- 0.622 -2.040 -0.444 RESID 139 (L): 1.960 -0.026 ----- -0.483 -0.030 0.962 RESID 140 (R): 5.641 0.494 ----- -1.072 -5.374 0.542 RESID 142 (V): 7.483 -0.142 ----- 0.244 1.108 0.431 RESID 143 (T): -2.414 0.065 ----- 4.997 1.228 -0.081 RESID 144 (S): -0.700 0.083 ----- -1.762 0.956 -0.567 RESID 145 (R): -3.552 -0.789 ----- 2.086 -4.176 -0.042 RESID 146 (E): 4.059 -0.070 ----- -0.279 -0.950 -0.361 RESID 147 (E): 5.380 0.138 ----- -0.119 0.211 0.521 RESID 148 (V): 1.759 0.286 ----- -0.728 -0.828 -0.098 RESID 149 (D): -1.049 0.068 ----- 0.244 -1.234 0.140 RESID 150 (V): 5.199 -0.199 ----- 0.542 -0.795 0.250 RESID 151 (R): 4.681 -0.067 ----- 2.281 -0.622 0.353 RESID 152 (R): 4.268 -0.122 ----- 0.234 1.304 -0.208 RESID 153 (E): -1.116 0.053 ----- -0.452 -0.803 1.392 RESID 154 (D): -0.585 0.590 ----- -2.575 1.936 -1.013 RESID 155 (L): 1.137 -0.377 ----- 1.597 0.348 -0.164 RESID 156 (V): -0.882 -0.261 ----- 0.750 -0.324 0.775 RESID 157 (E): -0.421 -0.104 ----- -0.421 ----- -0.409 RESID 158 (E): -1.747 0.118 ----- -2.247 -0.228 0.505 RESID 159 (I): 0.061 -0.328 ----- 0.753 -7.783 0.608 RESID 160 (K): 0.987 -0.153 ----- 0.709 0.046 0.550 RESID 161 (R): 1.285 0.027 ----- 0.480 0.616 0.039 RESID 162 (R): -0.639 0.147 ----- -1.062 1.340 0.113 RESID 163 (T): -4.154 0.422 ----- -2.679 0.874 -0.205 RESID 164 (G): 1.159 ----- ----- 0.648 ----- 0.238 RESID 165 (Q): 1.062 -0.139 ----- 0.377 1.025 -0.108 RESID 167 (L): -1.289 ----- ----- ----- ----- -0.066 RESID 168 (S): -0.730 ----- ----- ----- ----- 0.104 RESID 169 (I): -1.221 ----- ----- ----- ----- 0.001 DATA CS_STAT_INFO N RMS: 2.752 ppm Count: 145 Average Difference: -0.562 +/- 2.703 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 157 Average Difference: -0.018 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.470 ppm Count: 146 Average Difference: -0.004 +/- 1.475 ppm DATA CS_STAT_INFO CB RMS: 1.630 ppm Count: 138 Average Difference: -0.012 +/- 1.636 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 145 Average Difference: -0.088 +/- 0.445 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.329 120.329 120.012 0.317 RESID 2 (E): HA 4.142 4.142 4.445 -0.303 RESID 2 (E): CA 59.070 59.070 57.861 1.209 RESID 2 (E): CB 29.500 29.500 30.173 -0.673 RESID 2 (E): H 8.498 8.498 8.716 -0.218 RESID 3 (R): N 121.547 121.547 119.796 1.751 RESID 3 (R): HA 4.024 4.024 4.020 0.004 RESID 3 (R): CA 59.240 59.240 59.494 -0.254 RESID 3 (R): CB 29.950 29.950 29.462 0.488 RESID 3 (R): H 8.238 8.238 8.543 -0.305 RESID 4 (A): N 121.449 121.449 121.138 0.311 RESID 4 (A): HA 4.203 4.203 4.007 0.196 RESID 4 (A): CA 55.039 55.039 55.341 -0.302 RESID 4 (A): CB 17.910 17.910 18.045 -0.135 RESID 4 (A): H 8.068 8.068 8.299 -0.231 RESID 5 (A): N 121.000 121.000 120.954 0.046 RESID 5 (A): HA 4.218 4.218 4.103 0.115 RESID 5 (A): CA 54.743 54.743 54.526 0.217 RESID 5 (A): CB 18.410 18.410 18.371 0.039 RESID 5 (A): H 7.831 7.831 7.905 -0.074 RESID 6 (L): N 121.402 121.402 120.140 1.262 RESID 6 (L): HA 4.161 4.161 3.886 0.275 RESID 6 (L): CA 57.950 57.950 58.297 -0.346 RESID 6 (L): CB 42.041 42.041 41.624 0.417 RESID 6 (L): H 7.919 7.919 8.532 -0.613 RESID 7 (E): N 119.203 119.203 118.049 1.154 RESID 7 (E): HA 3.858 3.858 3.865 -0.007 RESID 7 (E): CA 60.230 60.230 60.078 0.152 RESID 7 (E): CB 29.540 29.540 29.388 0.152 RESID 7 (E): H 8.706 8.706 8.489 0.217 RESID 8 (E): N 120.194 120.194 119.906 0.288 RESID 8 (E): HA 4.195 4.195 4.108 0.087 RESID 8 (E): CA 59.170 59.170 58.963 0.207 RESID 8 (E): CB 29.460 29.460 29.296 0.164 RESID 8 (E): H 7.761 7.761 7.720 0.041 RESID 9 (L): N 120.526 120.526 120.352 0.174 RESID 9 (L): HA 4.164 4.164 4.085 0.079 RESID 9 (L): CA 58.120 58.120 58.162 -0.042 RESID 9 (L): CB 41.788 41.788 41.936 -0.148 RESID 9 (L): H 7.913 7.913 8.118 -0.205 RESID 10 (V): N 120.804 120.804 119.567 1.237 RESID 10 (V): HA 3.457 3.457 3.471 -0.014 RESID 10 (V): CA 67.030 67.030 66.662 0.367 RESID 10 (V): CB 32.047 32.047 30.899 1.148 RESID 10 (V): H 8.570 8.570 7.889 0.681 RESID 11 (K): N 123.175 123.175 121.073 2.102 RESID 11 (K): HA 4.044 4.044 3.983 0.061 RESID 11 (K): CA 59.870 59.870 60.155 -0.285 RESID 11 (K): CB 32.392 32.392 32.503 -0.111 RESID 11 (K): H 7.909 7.909 7.679 0.230 RESID 12 (L): N 120.772 120.772 116.150 4.622 RESID 12 (L): HA 4.106 4.106 4.095 0.011 RESID 12 (L): CA 57.920 57.920 57.991 -0.071 RESID 12 (L): CB 41.837 41.837 41.051 0.786 RESID 12 (L): H 8.436 8.436 7.784 0.652 RESID 13 (Q): N 121.677 121.677 119.915 1.762 RESID 13 (Q): HA 4.334 4.334 4.032 0.302 RESID 13 (Q): CA 57.400 57.400 59.580 -2.180 RESID 13 (Q): CB 26.520 26.520 28.507 -1.987 RESID 13 (Q): H 8.710 8.710 7.880 0.830 RESID 14 (G): N 109.543 109.543 107.914 1.629 RESID 14 (G): CA 47.563 47.563 47.209 0.354 RESID 14 (G): H 8.714 8.714 8.700 0.014 RESID 15 (E): N 123.144 123.144 121.796 1.348 RESID 15 (E): HA 4.148 4.148 3.978 0.170 RESID 15 (E): CA 58.970 58.970 59.909 -0.939 RESID 15 (E): CB 29.460 29.460 29.362 0.098 RESID 15 (E): H 7.913 7.913 7.856 0.057 RESID 16 (R): N 123.135 123.135 120.103 3.032 RESID 16 (R): HA 4.138 4.138 4.046 0.092 RESID 16 (R): CA 58.970 58.970 59.391 -0.421 RESID 16 (R): CB 29.400 29.400 30.287 -0.887 RESID 16 (R): H 8.104 8.104 7.706 0.398 RESID 17 (V): N 119.501 119.501 119.822 -0.321 RESID 17 (V): HA 3.413 3.413 3.515 -0.102 RESID 17 (V): CA 67.450 67.450 67.155 0.295 RESID 17 (V): CB 32.058 32.058 31.491 0.567 RESID 17 (V): H 8.192 8.192 8.262 -0.070 RESID 18 (R): N 119.372 119.372 119.456 -0.084 RESID 18 (R): HA 3.934 3.934 3.953 -0.019 RESID 18 (R): CA 60.060 60.060 59.823 0.237 RESID 18 (R): CB 30.272 30.272 29.909 0.363 RESID 18 (R): H 7.980 7.980 8.545 -0.565 RESID 19 (G): N 107.241 107.241 107.749 -0.508 RESID 19 (G): CA 47.362 47.362 47.128 0.234 RESID 19 (G): H 8.362 8.362 7.876 0.486 RESID 20 (L): N 122.627 122.627 119.522 3.105 RESID 20 (L): HA 4.049 4.049 4.389 -0.340 RESID 20 (L): CA 57.890 57.890 57.542 0.347 RESID 20 (L): CB 42.420 42.420 41.636 0.783 RESID 20 (L): H 8.049 8.049 7.756 0.293 RESID 21 (K): N 118.255 118.255 120.253 -1.998 RESID 21 (K): HA 4.058 4.058 3.842 0.216 RESID 21 (K): CA 60.010 60.010 59.691 0.319 RESID 21 (K): CB 32.594 32.594 31.959 0.635 RESID 21 (K): H 8.123 8.123 8.641 -0.518 RESID 22 (Q): N 121.183 121.183 116.892 4.291 RESID 22 (Q): HA 4.087 4.087 4.191 -0.104 RESID 22 (Q): CA 58.760 58.760 58.345 0.415 RESID 22 (Q): CB 28.600 28.600 29.120 -0.520 RESID 22 (Q): H 8.234 8.234 7.572 0.662 RESID 23 (Q): N 116.219 116.219 118.069 -1.850 RESID 23 (Q): HA 4.263 4.263 4.261 0.002 RESID 23 (Q): CA 55.678 55.678 57.387 -1.709 RESID 23 (Q): CB 29.270 29.270 29.666 -0.396 RESID 23 (Q): H 7.820 7.820 7.852 -0.032 RESID 24 (K): N 117.349 117.349 115.980 1.369 RESID 24 (K): HA 3.912 3.912 4.494 -0.582 RESID 24 (K): CA 57.030 57.030 55.662 1.368 RESID 24 (K): CB 28.850 28.850 33.679 -4.829 RESID 24 (K): H 7.884 7.884 8.113 -0.229 RESID 25 (A): N 119.909 119.909 121.494 -1.585 RESID 25 (A): HA 4.279 4.279 4.023 0.256 RESID 25 (A): CA 52.020 52.020 53.220 -1.200 RESID 25 (A): CB 21.320 21.320 17.175 4.145 RESID 25 (A): H 7.620 7.620 7.855 -0.235 RESID 26 (S): N 113.188 113.188 115.579 -2.391 RESID 26 (S): HA 4.244 4.244 4.080 0.164 RESID 26 (S): CA 58.390 58.390 60.840 -2.450 RESID 26 (S): CB 63.830 63.830 63.373 0.457 RESID 26 (S): H 8.228 8.228 8.256 -0.028 RESID 27 (A): N 127.550 127.550 120.226 7.324 RESID 27 (A): HA 3.984 3.984 3.975 0.009 RESID 27 (A): CA 55.582 55.582 54.354 1.228 RESID 27 (A): CB 18.770 18.770 16.724 2.046 RESID 27 (A): H 8.769 8.769 8.326 0.443 RESID 28 (E): N 117.317 117.317 119.670 -2.353 RESID 28 (E): HA 4.074 4.074 4.029 0.045 RESID 28 (E): CA 59.700 59.700 59.519 0.181 RESID 28 (E): CB 29.080 29.080 29.657 -0.577 RESID 28 (E): H 8.830 8.830 8.083 0.747 RESID 29 (L): N 122.971 122.971 116.093 6.878 RESID 29 (L): HA 4.311 4.311 4.275 0.036 RESID 29 (L): CA 57.570 57.570 57.823 -0.253 RESID 29 (L): CB 41.605 41.605 40.786 0.819 RESID 29 (L): H 7.401 7.401 7.896 -0.495 RESID 30 (I): N 118.784 118.784 119.864 -1.080 RESID 30 (I): HA 3.397 3.397 3.601 -0.204 RESID 30 (I): CA 66.310 66.310 65.232 1.078 RESID 30 (I): CB 37.823 37.823 37.312 0.511 RESID 30 (I): H 8.019 8.019 7.943 0.076 RESID 31 (E): N 118.215 118.215 119.051 -0.836 RESID 31 (E): HA 3.968 3.968 4.040 -0.072 RESID 31 (E): CA 59.840 59.840 59.890 -0.050 RESID 31 (E): CB 29.440 29.440 29.449 -0.009 RESID 31 (E): H 8.367 8.367 8.462 -0.095 RESID 32 (E): N 120.284 120.284 119.751 0.533 RESID 32 (E): HA 4.154 4.154 4.090 0.064 RESID 32 (E): CA 59.380 59.380 59.273 0.107 RESID 32 (E): CB 29.840 29.840 29.498 0.342 RESID 32 (E): H 7.667 7.667 7.906 -0.239 RESID 33 (E): N 120.010 120.010 118.922 1.088 RESID 33 (E): HA 4.218 4.218 4.143 0.075 RESID 33 (E): CA 58.380 58.380 59.379 -0.999 RESID 33 (E): CB 28.180 28.180 29.796 -1.616 RESID 33 (E): H 8.156 8.156 8.420 -0.264 RESID 34 (V): N 125.322 125.322 117.456 7.866 RESID 34 (V): HA 3.642 3.642 3.619 0.023 RESID 34 (V): CA 66.850 66.850 66.501 0.349 RESID 34 (V): CB 31.840 31.840 30.694 1.146 RESID 34 (V): H 9.243 9.243 8.123 1.120 RESID 35 (A): N 123.214 123.214 123.052 0.162 RESID 35 (A): HA 4.098 4.098 3.988 0.110 RESID 35 (A): CA 55.742 55.742 55.244 0.498 RESID 35 (A): CB 17.250 17.250 18.328 -1.078 RESID 35 (A): H 8.160 8.160 7.908 0.252 RESID 36 (K): N 117.979 117.979 119.173 -1.194 RESID 36 (K): HA 3.995 3.995 4.001 -0.006 RESID 36 (K): CA 59.800 59.800 59.336 0.464 RESID 36 (K): CB 32.862 32.862 32.254 0.608 RESID 36 (K): H 7.607 7.607 7.632 -0.025 RESID 37 (L): N 120.957 120.957 121.261 -0.304 RESID 37 (L): HA 4.003 4.003 4.031 -0.028 RESID 37 (L): CA 58.510 58.510 58.223 0.287 RESID 37 (L): CB 42.030 42.030 42.057 -0.027 RESID 37 (L): H 7.762 7.762 8.143 -0.381 RESID 38 (L): N 118.910 118.910 120.065 -1.155 RESID 38 (L): HA 3.976 3.976 3.893 0.083 RESID 38 (L): CA 58.270 58.270 58.282 -0.012 RESID 38 (L): CB 40.958 40.958 40.952 0.006 RESID 38 (L): H 8.636 8.636 7.791 0.845 RESID 39 (K): N 120.804 120.804 118.531 2.273 RESID 39 (K): HA 4.080 4.080 4.028 0.052 RESID 39 (K): CA 59.451 59.451 58.946 0.505 RESID 39 (K): CB 32.658 32.658 32.138 0.520 RESID 39 (K): H 7.864 7.864 7.711 0.153 RESID 40 (L): N 120.940 120.940 120.846 0.094 RESID 40 (L): HA 4.110 4.110 3.986 0.124 RESID 40 (L): CA 57.940 57.940 58.153 -0.213 RESID 40 (L): CB 43.086 43.086 41.814 1.272 RESID 40 (L): H 7.831 7.831 7.958 -0.127 RESID 41 (K): N 117.563 117.563 119.115 -1.552 RESID 41 (K): HA 3.850 3.850 3.980 -0.130 RESID 41 (K): CA 60.080 60.080 59.407 0.673 RESID 41 (K): CB 32.503 32.503 31.908 0.595 RESID 41 (K): H 8.493 8.493 8.642 -0.149 RESID 42 (A): N 121.396 121.396 120.727 0.669 RESID 42 (A): HA 4.189 4.189 4.158 0.031 RESID 42 (A): CA 54.280 54.280 54.053 0.227 RESID 42 (A): CB 17.900 17.900 18.537 -0.637 RESID 42 (A): H 7.918 7.918 7.680 0.238 RESID 43 (Q): N 116.883 116.883 118.413 -1.530 RESID 43 (Q): HA 4.136 4.136 4.142 -0.006 RESID 43 (Q): CA 57.410 57.410 58.437 -1.027 RESID 43 (Q): CB 29.580 29.580 29.012 0.568 RESID 43 (Q): H 7.591 7.591 7.598 -0.007 RESID 44 (L): N 119.828 119.828 114.407 5.421 RESID 44 (L): HA 4.208 4.208 4.283 -0.075 RESID 44 (L): CA 56.077 56.077 56.727 -0.650 RESID 44 (L): CB 42.427 42.427 41.587 0.840 RESID 44 (L): H 7.574 7.574 7.551 0.023 RESID 45 (G): N 106.906 106.906 107.486 -0.580 RESID 45 (G): CA 44.524 44.524 42.935 1.589 RESID 45 (G): H 7.687 7.687 7.415 0.272 RESID 46 (P): HA 4.447 4.447 4.441 0.006 RESID 46 (P): CA 63.110 63.110 63.022 0.088 RESID 46 (P): CB 32.430 32.430 32.015 0.415 RESID 47 (D): N 121.060 121.060 118.506 2.554 RESID 47 (D): HA 4.578 4.578 4.397 0.181 RESID 47 (D): CA 54.482 54.482 55.066 -0.584 RESID 47 (D): CB 41.003 41.003 41.956 -0.953 RESID 47 (D): H 8.446 8.446 8.325 0.121 RESID 48 (E): N 123.347 123.347 122.200 1.147 RESID 48 (E): HA 4.244 4.244 4.325 -0.081 RESID 48 (E): CA 56.930 56.930 57.257 -0.327 RESID 48 (E): CB 30.547 30.547 30.154 0.393 RESID 48 (E): H 8.577 8.577 8.554 0.023 RESID 49 (S): N 116.751 116.751 114.884 1.867 RESID 49 (S): HA 4.349 4.349 4.301 0.048 RESID 49 (S): CA 59.380 59.380 59.112 0.268 RESID 49 (S): CB 63.460 63.460 63.351 0.109 RESID 49 (S): H 8.399 8.399 8.397 0.002 RESID 50 (K): N 121.935 121.935 120.713 1.222 RESID 50 (K): HA 4.441 4.441 4.217 0.224 RESID 50 (K): CA 56.520 56.520 56.394 0.126 RESID 50 (K): CB 30.455 30.455 33.225 -2.770 RESID 50 (K): H 8.058 8.058 8.053 0.005 RESID 51 (Q): N 122.155 122.155 119.307 2.848 RESID 51 (Q): HA 4.203 4.203 4.236 -0.033 RESID 51 (Q): CA 57.209 57.209 56.058 1.151 RESID 51 (Q): CB 30.788 30.788 29.060 1.728 RESID 51 (Q): H 8.273 8.273 8.189 0.084 RESID 52 (K): N 122.761 122.761 120.123 2.638 RESID 52 (K): HA 4.315 4.315 4.339 -0.024 RESID 52 (K): CA 56.480 56.480 55.599 0.881 RESID 52 (K): CB 32.922 32.922 33.704 -0.782 RESID 52 (K): H 8.251 8.251 8.101 0.150 RESID 53 (F): N 121.326 121.326 118.935 2.391 RESID 53 (F): HA 4.644 4.644 4.841 -0.197 RESID 53 (F): CA 57.640 57.640 57.593 0.047 RESID 53 (F): CB 39.588 39.588 38.980 0.608 RESID 53 (F): H 8.153 8.153 8.421 -0.268 RESID 54 (V): N 122.941 122.941 122.694 0.247 RESID 54 (V): HA 4.043 4.043 4.277 -0.234 RESID 54 (V): CA 61.980 61.980 61.830 0.150 RESID 54 (V): CB 33.181 33.181 31.867 1.314 RESID 54 (V): H 7.960 7.960 7.955 0.005 RESID 55 (L): N 126.751 126.751 123.525 3.226 RESID 55 (L): HA 4.313 4.313 4.073 0.240 RESID 55 (L): CA 55.060 55.060 55.292 -0.232 RESID 55 (L): CB 42.315 42.315 42.263 0.052 RESID 55 (L): H 8.226 8.226 8.262 -0.036 RESID 56 (K): N 123.614 123.614 125.197 -1.583 RESID 56 (K): HA 4.372 4.372 4.535 -0.163 RESID 56 (K): CA 55.912 55.912 55.942 -0.030 RESID 56 (K): CB 33.191 33.191 33.207 -0.016 RESID 56 (K): H 8.320 8.320 8.417 -0.097 RESID 57 (T): N 115.794 115.794 121.319 -5.525 RESID 57 (T): HA 4.349 4.349 4.689 -0.340 RESID 57 (T): CA 58.960 58.960 59.343 -0.383 RESID 57 (T): CB 70.740 70.740 69.599 1.141 RESID 57 (T): H 7.892 7.892 8.285 -0.393 RESID 59 (K): N 121.755 121.755 121.735 0.020 RESID 59 (K): HA 4.227 4.227 4.474 -0.247 RESID 59 (K): CA 56.520 56.520 55.106 1.414 RESID 59 (K): CB 33.094 33.094 34.351 -1.257 RESID 59 (K): H 8.300 8.300 7.900 0.400 RESID 60 (A): N 125.263 125.263 122.011 3.252 RESID 60 (A): HA 4.278 4.278 3.990 0.288 RESID 60 (A): CA 52.864 52.864 54.397 -1.533 RESID 60 (A): CB 18.980 18.980 17.204 1.776 RESID 60 (A): H 8.290 8.290 8.416 -0.126 RESID 61 (L): N 121.255 121.255 122.223 -0.968 RESID 61 (L): HA 4.280 4.280 4.255 0.025 RESID 61 (L): CA 55.585 55.585 56.484 -0.899 RESID 61 (L): CB 42.245 42.245 42.854 -0.609 RESID 61 (L): H 8.144 8.144 8.173 -0.029 RESID 62 (E): N 121.401 121.401 119.419 1.982 RESID 62 (E): HA 4.276 4.276 4.414 -0.138 RESID 62 (E): CA 56.930 56.930 55.960 0.970 RESID 62 (E): CB 30.235 30.235 29.513 0.722 RESID 62 (E): H 8.266 8.266 8.025 0.241 RESID 64 (K): N 120.575 120.575 122.672 -2.097 RESID 64 (K): HA 4.244 4.244 4.280 -0.036 RESID 64 (K): CA 56.085 56.085 57.394 -1.309 RESID 64 (K): CB 29.470 29.470 32.845 -3.375 RESID 64 (K): H 8.106 8.106 8.439 -0.333 RESID 65 (I): N 122.492 122.492 117.835 4.657 RESID 65 (I): HA 4.140 4.140 3.685 0.455 RESID 65 (I): CA 61.180 61.180 61.785 -0.605 RESID 65 (I): CB 38.550 38.550 37.984 0.566 RESID 65 (I): H 8.135 8.135 7.951 0.184 RESID 66 (R): N 125.714 125.714 120.811 4.903 RESID 66 (R): HA 4.468 4.468 4.035 0.433 RESID 66 (R): CA 56.067 56.067 56.561 -0.494 RESID 66 (R): CB 31.026 31.026 29.151 1.875 RESID 66 (R): H 8.402 8.402 8.869 -0.467 RESID 67 (T): N 115.622 115.622 118.208 -2.586 RESID 67 (T): HA 4.445 4.445 3.986 0.459 RESID 67 (T): CA 61.650 61.650 63.275 -1.625 RESID 67 (T): CB 69.620 69.620 68.771 0.849 RESID 67 (T): H 8.281 8.281 8.638 -0.357 RESID 68 (T): N 116.774 116.774 118.356 -1.582 RESID 68 (T): HA 4.503 4.503 4.320 0.183 RESID 68 (T): CA 61.050 61.050 63.193 -2.143 RESID 68 (T): CB 69.210 69.210 69.162 0.049 RESID 68 (T): H 8.076 8.076 7.759 0.317 RESID 69 (E): N 124.048 124.048 122.907 1.141 RESID 69 (E): HA 4.376 4.376 4.440 -0.064 RESID 69 (E): CA 56.400 56.400 56.887 -0.487 RESID 69 (E): CB 30.618 30.618 30.451 0.167 RESID 69 (E): H 8.515 8.515 8.425 0.090 RESID 70 (T): N 118.988 118.988 111.631 7.357 RESID 70 (T): HA 3.741 3.741 4.616 -0.875 RESID 70 (T): CA 64.680 64.680 61.622 3.058 RESID 70 (T): CB 68.770 68.770 70.411 -1.641 RESID 70 (T): H 8.259 8.259 7.342 0.917 RESID 71 (Q): N 125.858 125.858 127.439 -1.581 RESID 71 (Q): HA 4.294 4.294 4.619 -0.325 RESID 71 (Q): CA 57.400 57.400 56.476 0.924 RESID 71 (Q): CB 32.071 32.071 30.470 1.601 RESID 71 (Q): H 8.795 8.795 9.026 -0.231 RESID 72 (V): N 113.505 113.505 111.822 1.683 RESID 72 (V): HA 4.898 4.898 4.845 0.053 RESID 72 (V): CA 58.620 58.620 58.605 0.015 RESID 72 (V): CB 35.404 35.404 35.265 0.139 RESID 72 (V): H 7.325 7.325 7.880 -0.555 RESID 73 (L): N 128.725 128.725 121.042 7.683 RESID 73 (L): HA 5.092 5.092 4.835 0.257 RESID 73 (L): CA 52.740 52.740 53.848 -1.108 RESID 73 (L): CB 45.081 45.081 45.869 -0.788 RESID 73 (L): H 8.170 8.170 8.346 -0.176 RESID 74 (V): N 127.634 127.634 124.855 2.779 RESID 74 (V): HA 4.766 4.766 4.793 -0.027 RESID 74 (V): CA 62.090 62.090 60.952 1.138 RESID 74 (V): CB 31.690 31.690 33.222 -1.532 RESID 74 (V): H 8.913 8.913 7.886 1.027 RESID 75 (A): N 132.602 132.602 131.856 0.746 RESID 75 (A): HA 4.807 4.807 4.798 0.009 RESID 75 (A): CA 50.900 50.900 50.384 0.516 RESID 75 (A): CB 23.920 23.920 21.927 1.994 RESID 75 (A): H 9.421 9.421 9.087 0.334 RESID 76 (S): N 111.274 111.274 118.420 -7.146 RESID 76 (S): HA 4.951 4.951 4.880 0.071 RESID 76 (S): CA 56.940 56.940 56.527 0.413 RESID 76 (S): CB 65.960 65.960 65.436 0.524 RESID 76 (S): H 8.106 8.106 8.518 -0.412 RESID 77 (A): N 125.393 125.393 122.627 2.766 RESID 77 (A): HA 4.461 4.461 4.451 0.010 RESID 77 (A): CA 52.754 52.754 52.438 0.316 RESID 77 (A): CB 19.740 19.740 19.190 0.550 RESID 77 (A): H 9.004 9.004 8.203 0.801 RESID 78 (Q): N 116.290 116.290 116.643 -0.353 RESID 78 (Q): HA 4.443 4.443 4.490 -0.047 RESID 78 (Q): CA 56.630 56.630 55.470 1.160 RESID 78 (Q): CB 30.553 30.553 32.560 -2.007 RESID 78 (Q): H 7.985 7.985 7.650 0.335 RESID 81 (L): HA 4.563 4.563 4.499 0.064 RESID 81 (L): CA 47.000 47.000 54.419 -7.420 RESID 81 (L): CB 41.021 41.021 43.034 -2.013 RESID 82 (L): HA 4.798 4.798 4.338 0.460 RESID 83 (E): HA 3.906 3.906 4.034 -0.128 RESID 85 (R): N 119.948 119.948 119.536 0.412 RESID 85 (R): HA 3.871 3.871 3.938 -0.067 RESID 85 (R): CA 60.680 60.680 59.799 0.881 RESID 85 (R): CB 31.921 31.921 29.956 1.965 RESID 85 (R): H 8.229 8.229 7.501 0.728 RESID 86 (L): N 120.227 120.227 119.855 0.372 RESID 86 (L): HA 3.826 3.826 3.906 -0.080 RESID 86 (L): CA 58.190 58.190 58.106 0.084 RESID 86 (L): CB 41.588 41.588 41.642 -0.054 RESID 86 (L): H 8.459 8.459 7.942 0.517 RESID 87 (K): N 120.470 120.470 120.594 -0.124 RESID 87 (K): HA 4.021 4.021 4.010 0.011 RESID 87 (K): CA 59.380 59.380 59.475 -0.095 RESID 87 (K): CB 32.898 32.898 32.417 0.481 RESID 87 (K): H 7.945 7.945 8.171 -0.226 RESID 88 (L): N 119.799 119.799 121.579 -1.780 RESID 88 (L): HA 4.207 4.207 4.101 0.106 RESID 88 (L): CA 57.680 57.680 57.734 -0.054 RESID 88 (L): CB 41.225 41.225 41.183 0.042 RESID 88 (L): H 7.547 7.547 8.005 -0.458 RESID 89 (V): N 118.828 118.828 118.870 -0.042 RESID 89 (V): HA 3.318 3.318 3.623 -0.305 RESID 89 (V): CA 67.750 67.750 66.348 1.402 RESID 89 (V): CB 31.378 31.378 30.533 0.845 RESID 89 (V): H 8.347 8.347 8.470 -0.123 RESID 90 (S): N 114.835 114.835 116.688 -1.853 RESID 90 (S): HA 4.207 4.207 4.116 0.091 RESID 90 (S): CA 62.000 62.000 62.319 -0.319 RESID 90 (S): CB 62.770 62.770 62.734 0.036 RESID 90 (S): H 7.942 7.942 8.493 -0.551 RESID 91 (E): HA 4.043 4.043 4.011 0.032 RESID 91 (E): CA 59.440 59.440 59.292 0.147 RESID 91 (E): CB 30.234 30.234 29.568 0.666 RESID 92 (L): N 119.720 119.720 119.241 0.479 RESID 92 (L): HA 3.948 3.948 4.107 -0.159 RESID 92 (L): CA 58.120 58.120 57.548 0.572 RESID 92 (L): CB 40.576 40.576 42.122 -1.546 RESID 92 (L): H 8.379 8.379 7.870 0.509 RESID 93 (Q): N 120.938 120.938 120.970 -0.032 RESID 93 (Q): HA 4.553 4.553 4.649 -0.096 RESID 93 (Q): CA 59.050 59.050 58.919 0.131 RESID 93 (Q): CB 27.980 27.980 28.860 -0.880 RESID 93 (Q): H 8.751 8.751 8.420 0.331 RESID 94 (D): N 122.442 122.442 119.343 3.099 RESID 94 (D): HA 4.459 4.459 4.515 -0.056 RESID 94 (D): CA 57.100 57.100 56.457 0.643 RESID 94 (D): CB 40.261 40.261 41.083 -0.822 RESID 94 (D): H 8.470 8.470 8.541 -0.071 RESID 95 (A): N 120.437 120.437 121.178 -0.741 RESID 95 (A): HA 4.512 4.512 4.400 0.112 RESID 95 (A): CA 51.745 51.745 53.556 -1.811 RESID 95 (A): CB 20.020 20.020 19.690 0.330 RESID 95 (A): H 7.340 7.340 7.807 -0.467 RESID 96 (G): N 106.865 106.865 104.197 2.668 RESID 96 (G): CA 45.290 45.290 44.952 0.338 RESID 96 (G): H 7.987 7.987 7.593 0.394 RESID 97 (I): N 122.489 122.489 114.129 8.360 RESID 97 (I): HA 4.254 4.254 4.532 -0.278 RESID 97 (I): CA 58.650 58.650 58.507 0.143 RESID 97 (I): CB 37.973 37.973 41.083 -3.110 RESID 97 (I): H 8.062 8.062 8.212 -0.150 RESID 98 (K): N 127.459 127.459 123.307 4.152 RESID 98 (K): HA 4.507 4.507 4.183 0.324 RESID 98 (K): CA 55.921 55.921 57.179 -1.258 RESID 98 (K): CB 31.434 31.434 31.394 0.040 RESID 98 (K): H 8.574 8.574 8.599 -0.025 RESID 99 (A): N 130.423 130.423 128.506 1.917 RESID 99 (A): HA 5.764 5.764 5.159 0.605 RESID 99 (A): CA 49.211 49.211 50.806 -1.595 RESID 99 (A): CB 24.870 24.870 21.164 3.706 RESID 99 (A): H 7.813 7.813 8.167 -0.354 RESID 100 (E): N 118.988 118.988 122.700 -3.712 RESID 100 (E): HA 4.835 4.835 4.715 0.120 RESID 100 (E): CA 54.706 54.706 54.790 -0.084 RESID 100 (E): CB 35.921 35.921 33.925 1.996 RESID 100 (E): H 8.226 8.226 8.119 0.107 RESID 101 (L): N 120.024 120.024 121.170 -1.146 RESID 101 (L): HA 4.714 4.714 4.582 0.132 RESID 101 (L): CA 54.760 54.760 54.445 0.315 RESID 101 (L): CB 44.084 44.084 44.730 -0.646 RESID 101 (L): H 8.478 8.478 8.595 -0.117 RESID 102 (L): N 118.623 118.623 124.319 -5.696 RESID 102 (L): HA 4.034 4.034 4.917 -0.883 RESID 102 (L): CA 58.460 58.460 55.308 3.152 RESID 102 (L): CB 41.225 41.225 45.197 -3.972 RESID 102 (L): H 8.763 8.763 9.066 -0.303 RESID 103 (Y): N 115.970 115.970 120.420 -4.450 RESID 103 (Y): HA 4.582 4.582 4.912 -0.330 RESID 103 (Y): CA 55.973 55.973 54.881 1.092 RESID 103 (Y): CB 38.732 38.732 38.108 0.624 RESID 103 (Y): H 7.378 7.378 8.453 -1.075 RESID 104 (K): N 120.577 120.577 122.711 -2.134 RESID 104 (K): HA 4.139 4.139 4.141 -0.002 RESID 104 (K): CA 56.480 56.480 56.286 0.194 RESID 104 (K): CB 32.922 32.922 30.915 2.007 RESID 104 (K): H 7.906 7.906 8.423 -0.517 RESID 110 (L): HA 4.029 4.029 4.019 0.010 RESID 112 (Q): HA 3.999 3.999 4.111 -0.112 RESID 113 (L): N 120.147 120.147 120.432 -0.285 RESID 113 (L): HA 3.983 3.983 4.335 -0.352 RESID 113 (L): CA 58.420 58.420 57.562 0.858 RESID 113 (L): CB 40.593 40.593 41.220 -0.627 RESID 113 (L): H 8.365 8.365 7.749 0.616 RESID 114 (Q): N 119.995 119.995 118.514 1.481 RESID 114 (Q): HA 4.037 4.037 3.965 0.072 RESID 114 (Q): CA 58.970 58.970 59.454 -0.484 RESID 114 (Q): CB 28.190 28.190 28.611 -0.421 RESID 114 (Q): H 8.126 8.126 8.291 -0.165 RESID 115 (Y): N 120.358 120.358 120.039 0.319 RESID 115 (Y): HA 4.295 4.295 4.316 -0.021 RESID 115 (Y): CA 61.030 61.030 61.606 -0.576 RESID 115 (Y): CB 37.769 37.769 38.851 -1.082 RESID 115 (Y): H 7.819 7.819 7.954 -0.135 RESID 116 (C): N 116.264 116.264 117.327 -1.063 RESID 116 (C): HA 3.816 3.816 4.118 -0.302 RESID 116 (C): CA 64.230 64.230 61.318 2.913 RESID 116 (C): CB 27.320 27.320 28.446 -1.126 RESID 116 (C): H 7.710 7.710 8.003 -0.293 RESID 117 (E): N 119.526 119.526 120.586 -1.060 RESID 117 (E): HA 3.848 3.848 4.023 -0.175 RESID 117 (E): CA 59.150 59.150 59.322 -0.172 RESID 117 (E): CB 29.700 29.700 29.478 0.222 RESID 117 (E): H 7.912 7.912 8.559 -0.647 RESID 118 (E): N 119.875 119.875 119.683 0.192 RESID 118 (E): HA 3.969 3.969 4.207 -0.238 RESID 118 (E): CA 58.780 58.780 58.446 0.334 RESID 118 (E): CB 29.810 29.810 29.853 -0.043 RESID 118 (E): H 7.988 7.988 7.847 0.141 RESID 119 (A): N 119.118 119.118 123.111 -3.993 RESID 119 (A): HA 4.166 4.166 4.349 -0.183 RESID 119 (A): CA 52.654 52.654 51.146 1.508 RESID 119 (A): CB 19.080 19.080 18.252 0.828 RESID 119 (A): H 8.137 8.137 7.541 0.596 RESID 120 (G): N 106.604 106.604 107.515 -0.911 RESID 120 (G): CA 46.377 46.377 46.304 0.073 RESID 120 (G): H 7.550 7.550 7.379 0.171 RESID 121 (I): N 124.026 124.026 123.112 0.914 RESID 121 (I): HA 4.011 4.011 4.238 -0.227 RESID 121 (I): CA 63.050 63.050 61.656 1.394 RESID 121 (I): CB 40.051 40.051 38.679 1.372 RESID 121 (I): H 7.918 7.918 7.712 0.206 RESID 123 (L): N 119.541 119.541 124.780 -5.239 RESID 123 (L): HA 5.503 5.503 4.154 1.349 RESID 123 (L): CA 53.686 53.686 55.842 -2.156 RESID 123 (L): CB 47.057 47.057 41.304 5.753 RESID 123 (L): H 6.973 6.973 8.190 -1.217 RESID 124 (V): N 119.580 119.580 126.640 -7.060 RESID 124 (V): HA 5.036 5.036 4.438 0.598 RESID 124 (V): CA 59.580 59.580 61.580 -2.000 RESID 124 (V): CB 35.257 35.257 32.976 2.281 RESID 124 (V): H 8.823 8.823 8.180 0.643 RESID 125 (A): N 130.810 130.810 127.116 3.694 RESID 125 (A): HA 5.156 5.156 5.298 -0.142 RESID 125 (A): CA 49.195 49.195 50.481 -1.286 RESID 125 (A): CB 20.060 20.060 21.535 -1.475 RESID 125 (A): H 9.083 9.083 9.050 0.033 RESID 126 (I): N 124.925 124.925 125.584 -0.659 RESID 126 (I): HA 4.503 4.503 5.399 -0.896 RESID 126 (I): CA 60.960 60.960 59.465 1.495 RESID 126 (I): CB 39.805 39.805 41.256 -1.451 RESID 126 (I): H 9.564 9.564 8.638 0.926 RESID 127 (I): HA 4.643 4.643 4.439 0.204 RESID 127 (I): CA 59.440 59.440 59.963 -0.523 RESID 127 (I): CB 41.002 41.002 39.810 1.192 RESID 129 (E): N 121.547 121.547 117.197 4.350 RESID 129 (E): HA 3.948 3.948 4.207 -0.259 RESID 129 (E): CA 60.400 60.400 57.326 3.074 RESID 129 (E): CB 30.302 30.302 29.398 0.904 RESID 129 (E): H 9.035 9.035 8.261 0.774 RESID 130 (Q): N 120.221 120.221 118.869 1.352 RESID 130 (Q): HA 3.877 3.877 4.051 -0.174 RESID 130 (Q): CA 58.420 58.420 58.774 -0.354 RESID 130 (Q): CB 28.400 28.400 28.329 0.070 RESID 130 (Q): H 8.914 8.914 8.448 0.466 RESID 131 (E): N 120.680 120.680 120.106 0.574 RESID 131 (E): HA 3.939 3.939 4.263 -0.324 RESID 131 (E): CA 61.210 61.210 58.479 2.731 RESID 131 (E): CB 28.170 28.170 28.936 -0.766 RESID 131 (E): H 8.871 8.871 8.727 0.144 RESID 132 (L): N 118.303 118.303 118.621 -0.318 RESID 132 (L): HA 4.362 4.362 4.140 0.222 RESID 132 (L): CA 56.116 56.116 58.135 -2.019 RESID 132 (L): CB 41.823 41.823 41.682 0.141 RESID 132 (L): H 8.152 8.152 8.167 -0.015 RESID 133 (K): N 120.924 120.924 116.830 4.094 RESID 133 (K): HA 4.081 4.081 4.045 0.036 RESID 133 (K): CA 59.580 59.580 59.361 0.219 RESID 133 (K): CB 32.472 32.472 32.366 0.106 RESID 133 (K): H 7.631 7.631 7.322 0.309 RESID 134 (D): N 118.256 118.256 116.168 2.088 RESID 134 (D): HA 4.669 4.669 4.598 0.071 RESID 134 (D): CA 55.151 55.151 55.870 -0.719 RESID 134 (D): CB 41.381 41.381 42.117 -0.736 RESID 134 (D): H 7.985 7.985 7.757 0.228 RESID 135 (G): N 109.383 109.383 107.311 2.072 RESID 135 (G): CA 46.563 46.563 45.199 1.364 RESID 135 (G): H 8.019 8.019 8.035 -0.016 RESID 136 (V): N 117.112 117.112 121.106 -3.994 RESID 136 (V): HA 4.903 4.903 4.250 0.653 RESID 136 (V): CA 59.950 59.950 61.756 -1.806 RESID 136 (V): CB 35.885 35.885 33.547 2.338 RESID 136 (V): H 8.229 8.229 8.109 0.120 RESID 137 (I): N 121.971 121.971 121.892 0.079 RESID 137 (I): HA 4.174 4.174 4.393 -0.219 RESID 137 (I): CA 58.560 58.560 59.123 -0.563 RESID 137 (I): CB 40.789 40.789 42.509 -1.720 RESID 137 (I): H 8.975 8.975 8.920 0.055 RESID 138 (K): N 126.613 126.613 122.697 3.916 RESID 138 (K): HA 4.924 4.924 5.257 -0.333 RESID 138 (K): CA 55.715 55.715 54.748 0.967 RESID 138 (K): CB 33.217 33.217 36.312 -3.095 RESID 138 (K): H 7.726 7.726 8.356 -0.630 RESID 139 (L): N 129.177 129.177 124.295 4.882 RESID 139 (L): HA 5.203 5.203 5.281 -0.078 RESID 139 (L): CA 53.290 53.290 52.797 0.493 RESID 139 (L): CB 44.760 44.760 46.897 -2.136 RESID 139 (L): H 9.404 9.404 8.631 0.773 RESID 140 (R): N 128.243 128.243 120.923 7.320 RESID 140 (R): HA 5.262 5.262 4.830 0.432 RESID 140 (R): CA 53.685 53.685 55.251 -1.566 RESID 140 (R): CB 27.990 27.990 32.639 -4.649 RESID 140 (R): H 9.540 9.540 8.968 0.572 RESID 142 (V): N 129.670 129.670 123.622 6.048 RESID 142 (V): HA 3.547 3.547 3.744 -0.197 RESID 142 (V): CA 65.950 65.950 65.490 0.459 RESID 142 (V): CB 32.688 32.688 31.230 1.458 RESID 142 (V): H 8.336 8.336 7.966 0.370 RESID 143 (T): N 111.061 111.061 109.962 1.099 RESID 143 (T): HA 4.157 4.157 4.171 -0.014 RESID 143 (T): CA 69.400 69.400 63.965 5.435 RESID 143 (T): CB 70.020 70.020 69.085 0.935 RESID 143 (T): H 8.248 8.248 8.025 0.223 RESID 144 (S): N 115.158 115.158 115.749 -0.591 RESID 144 (S): HA 4.514 4.514 4.408 0.106 RESID 144 (S): CA 58.370 58.370 59.645 -1.275 RESID 144 (S): CB 64.500 64.500 63.946 0.554 RESID 144 (S): H 7.812 7.812 8.234 -0.422 RESID 145 (R): N 116.527 116.527 119.346 -2.819 RESID 145 (R): HA 3.826 3.826 4.634 -0.808 RESID 145 (R): CA 58.300 58.300 55.438 2.862 RESID 145 (R): CB 28.200 28.200 32.482 -4.282 RESID 145 (R): H 7.836 7.836 7.659 0.177 RESID 146 (E): N 119.889 119.889 116.390 3.499 RESID 146 (E): HA 4.269 4.269 4.397 -0.128 RESID 146 (E): CA 56.930 56.930 55.940 0.990 RESID 146 (E): CB 31.638 31.638 31.835 -0.198 RESID 146 (E): H 7.675 7.675 8.259 -0.584 RESID 147 (E): N 124.286 124.286 121.197 3.089 RESID 147 (E): HA 5.319 5.319 4.552 0.767 RESID 147 (E): CA 54.935 54.935 57.966 -3.031 RESID 147 (E): CB 33.740 33.740 30.056 3.684 RESID 147 (E): H 8.602 8.602 8.508 0.094 RESID 148 (V): N 120.587 120.587 114.523 6.064 RESID 148 (V): HA 4.534 4.534 4.584 -0.050 RESID 148 (V): CA 59.660 59.660 59.635 0.025 RESID 148 (V): CB 35.690 35.690 35.505 0.184 RESID 148 (V): H 8.536 8.536 8.440 0.096 RESID 149 (D): N 125.031 125.031 124.517 0.514 RESID 149 (D): HA 5.154 5.154 5.326 -0.172 RESID 149 (D): CA 53.913 53.913 53.800 0.113 RESID 149 (D): CB 40.781 40.781 41.547 -0.767 RESID 149 (D): H 8.411 8.411 8.413 -0.002 RESID 150 (V): N 123.264 123.264 118.614 4.650 RESID 150 (V): HA 4.400 4.400 4.783 -0.383 RESID 150 (V): CA 59.640 59.640 59.165 0.475 RESID 150 (V): CB 35.025 35.025 35.786 -0.761 RESID 150 (V): H 9.061 9.061 8.885 0.176 RESID 151 (R): N 125.112 125.112 118.510 6.602 RESID 151 (R): HA 4.408 4.408 4.757 -0.349 RESID 151 (R): CA 57.110 57.110 54.081 3.029 RESID 151 (R): CB 29.890 29.890 33.340 -3.450 RESID 151 (R): H 9.048 9.048 8.400 0.648 RESID 152 (R): N 124.828 124.828 126.018 -1.190 RESID 152 (R): HA 3.666 3.666 3.815 -0.149 RESID 152 (R): CA 60.030 60.030 60.632 -0.602 RESID 152 (R): CB 30.010 30.010 29.944 0.066 RESID 152 (R): H 8.582 8.582 9.122 -0.540 RESID 153 (E): N 116.730 116.730 117.695 -0.965 RESID 153 (E): HA 4.200 4.200 4.027 0.173 RESID 153 (E): CA 58.970 58.970 59.880 -0.910 RESID 153 (E): CB 28.580 28.580 28.736 -0.156 RESID 153 (E): H 9.924 9.924 8.573 1.351 RESID 154 (D): N 119.318 119.318 119.539 -0.221 RESID 154 (D): HA 5.018 5.018 4.486 0.532 RESID 154 (D): CA 54.392 54.392 56.420 -2.029 RESID 154 (D): CB 42.290 42.290 40.655 1.635 RESID 154 (D): H 7.758 7.758 8.150 -0.392 RESID 155 (L): N 121.863 121.863 122.120 -0.257 RESID 155 (L): HA 3.815 3.815 3.998 -0.183 RESID 155 (L): CA 59.170 59.170 58.255 0.915 RESID 155 (L): CB 42.628 42.628 42.074 0.554 RESID 155 (L): H 7.315 7.315 8.405 -1.090 RESID 156 (V): N 118.555 118.555 118.701 -0.146 RESID 156 (V): HA 3.255 3.255 3.488 -0.233 RESID 156 (V): CA 67.660 67.660 67.762 -0.102 RESID 156 (V): CB 31.230 31.230 31.576 -0.346 RESID 156 (V): H 8.490 8.490 7.819 0.671 RESID 157 (E): N 118.568 118.568 118.149 0.419 RESID 157 (E): HA 3.910 3.910 3.941 -0.031 RESID 157 (E): CA 59.420 59.420 59.608 -0.188 RESID 157 (E): H 8.138 8.138 7.893 0.245 RESID 158 (E): N 118.484 118.484 120.530 -2.046 RESID 158 (E): HA 4.140 4.140 4.100 0.040 RESID 158 (E): CA 57.290 57.290 59.368 -2.078 RESID 158 (E): CB 29.474 29.474 29.467 0.007 RESID 158 (E): H 8.138 8.138 8.253 -0.115 RESID 159 (I): N 119.508 119.508 120.217 -0.709 RESID 159 (I): HA 3.428 3.428 3.650 -0.222 RESID 159 (I): CA 65.890 65.890 65.614 0.276 RESID 159 (I): CB 30.000 30.000 37.834 -7.835 RESID 159 (I): H 8.482 8.482 7.754 0.728 RESID 160 (K): N 121.513 121.513 119.807 1.706 RESID 160 (K): HA 3.778 3.778 3.929 -0.151 RESID 160 (K): CA 60.850 60.850 59.950 0.900 RESID 160 (K): CB 32.250 32.250 32.333 -0.083 RESID 160 (K): H 8.424 8.424 8.155 0.269 RESID 161 (R): N 118.966 118.966 117.215 1.751 RESID 161 (R): HA 4.069 4.069 4.094 -0.025 RESID 161 (R): CA 59.330 59.330 58.502 0.828 RESID 161 (R): CB 30.892 30.892 30.188 0.704 RESID 161 (R): H 8.248 8.248 7.782 0.466 RESID 162 (R): N 117.033 117.033 118.375 -1.342 RESID 162 (R): HA 4.242 4.242 4.169 0.073 RESID 162 (R): CA 58.058 58.058 58.427 -0.369 RESID 162 (R): CB 31.790 31.790 30.627 1.163 RESID 162 (R): H 7.811 7.811 7.693 0.118 RESID 163 (T): N 108.588 108.588 109.250 -0.662 RESID 163 (T): HA 4.549 4.549 4.597 -0.048 RESID 163 (T): CA 61.820 61.820 61.708 0.112 RESID 163 (T): CB 70.020 70.020 70.923 -0.903 RESID 163 (T): H 7.831 7.831 7.962 -0.131 RESID 164 (G): N 110.640 110.640 110.717 -0.077 RESID 164 (G): CA 45.713 45.713 44.148 1.565 RESID 164 (G): H 7.847 7.847 7.691 0.156 RESID 165 (Q): N 120.993 120.993 120.568 0.425 RESID 165 (Q): HA 3.942 3.942 4.309 -0.367 RESID 165 (Q): CA 56.077 56.077 55.358 0.719 RESID 165 (Q): CB 29.569 29.569 28.613 0.956 RESID 165 (Q): H 8.141 8.141 8.505 -0.364 RESID 167 (L): N 122.540 122.540 122.214 0.326 RESID 167 (L): H 8.370 8.370 8.128 0.242 RESID 168 (S): N 116.635 116.635 117.848 -1.213 RESID 168 (S): H 8.269 8.269 8.366 -0.097 RESID 169 (I): N 122.767 122.767 123.954 -1.187 RESID 169 (I): H 8.165 8.165 8.527 -0.362 N HA C CA CB H RESID 3 (R): 1.751 0.004 ----- -0.254 0.488 -0.305 RESID 4 (A): 0.311 0.196 ----- -0.302 -0.135 -0.231 RESID 5 (A): 0.046 0.115 ----- 0.217 0.039 -0.074 RESID 6 (L): 1.262 0.275 ----- -0.346 0.417 -0.613 RESID 7 (E): 1.154 -0.007 ----- 0.152 0.152 0.217 RESID 8 (E): 0.288 0.087 ----- 0.207 0.164 0.041 RESID 9 (L): 0.174 0.079 ----- -0.042 -0.148 -0.205 RESID 10 (V): 1.237 -0.014 ----- 0.367 1.148 0.681 RESID 11 (K): 2.102 0.061 ----- -0.285 -0.111 0.230 RESID 12 (L): 4.622 0.011 ----- -0.071 0.786 0.652 RESID 13 (Q): 1.762 0.302 ----- -2.180 -1.987 0.830 RESID 14 (G): 1.629 ----- ----- 0.354 ----- 0.014 RESID 15 (E): 1.348 0.170 ----- -0.939 0.098 0.057 RESID 16 (R): 3.032 0.092 ----- -0.421 -0.887 0.398 RESID 17 (V): -0.321 -0.102 ----- 0.295 0.567 -0.070 RESID 18 (R): -0.084 -0.019 ----- 0.237 0.363 -0.565 RESID 19 (G): -0.508 ----- ----- 0.234 ----- 0.486 RESID 20 (L): 3.105 -0.340 ----- 0.347 0.783 0.293 RESID 21 (K): -1.998 0.216 ----- 0.319 0.635 -0.518 RESID 22 (Q): 4.291 -0.104 ----- 0.415 -0.520 0.662 RESID 23 (Q): -1.850 0.002 ----- -1.709 -0.396 -0.032 RESID 24 (K): 1.369 -0.582 ----- 1.368 -4.829 -0.229 RESID 25 (A): -1.585 0.256 ----- -1.200 4.145 -0.235 RESID 26 (S): -2.391 0.164 ----- -2.450 0.457 -0.028 RESID 27 (A): 7.324 0.009 ----- 1.228 2.046 0.443 RESID 28 (E): -2.353 0.045 ----- 0.181 -0.577 0.747 RESID 29 (L): 6.878 0.036 ----- -0.253 0.819 -0.495 RESID 30 (I): -1.080 -0.204 ----- 1.078 0.511 0.076 RESID 31 (E): -0.836 -0.072 ----- -0.050 -0.009 -0.095 RESID 32 (E): 0.533 0.064 ----- 0.107 0.342 -0.239 RESID 33 (E): 1.088 0.075 ----- -0.999 -1.616 -0.264 RESID 34 (V): 7.866 0.023 ----- 0.349 1.146 1.120 RESID 35 (A): 0.162 0.110 ----- 0.498 -1.078 0.252 RESID 36 (K): -1.194 -0.006 ----- 0.464 0.608 -0.025 RESID 37 (L): -0.304 -0.028 ----- 0.287 -0.027 -0.381 RESID 38 (L): -1.155 0.083 ----- -0.012 0.006 0.845 RESID 39 (K): 2.273 0.052 ----- 0.505 0.520 0.153 RESID 40 (L): 0.094 0.124 ----- -0.213 1.272 -0.127 RESID 41 (K): -1.552 -0.130 ----- 0.673 0.595 -0.149 RESID 42 (A): 0.669 0.031 ----- 0.227 -0.637 0.238 RESID 43 (Q): -1.530 -0.006 ----- -1.027 0.568 -0.007 RESID 44 (L): 5.421 -0.075 ----- -0.650 0.840 0.023 RESID 45 (G): -0.580 ----- ----- 1.589 ----- 0.272 RESID 46 (P): ----- 0.006 ----- 0.088 0.415 ----- RESID 47 (D): 2.554 0.181 ----- -0.584 -0.953 0.121 RESID 48 (E): 1.147 -0.081 ----- -0.327 0.393 0.023 RESID 49 (S): 1.867 0.048 ----- 0.268 0.109 0.002 RESID 50 (K): 1.222 0.224 ----- 0.126 -2.770 0.005 RESID 51 (Q): 2.848 -0.033 ----- 1.151 1.728 0.084 RESID 52 (K): 2.638 -0.024 ----- 0.881 -0.782 0.150 RESID 53 (F): 2.391 -0.197 ----- 0.047 0.608 -0.268 RESID 54 (V): 0.247 -0.234 ----- 0.150 1.314 0.005 RESID 55 (L): 3.226 0.240 ----- -0.232 0.052 -0.036 RESID 56 (K): -1.583 -0.163 ----- -0.030 -0.016 -0.097 RESID 57 (T): -5.525 -0.340 ----- -0.383 1.141 -0.393 RESID 59 (K): 0.020 -0.247 ----- 1.414 -1.257 0.400 RESID 60 (A): 3.252 0.288 ----- -1.533 1.776 -0.126 RESID 61 (L): -0.968 0.025 ----- -0.899 -0.609 -0.029 RESID 62 (E): 1.982 -0.138 ----- 0.970 0.722 0.241 RESID 64 (K): -2.097 -0.036 ----- -1.309 -3.375 -0.333 RESID 65 (I): 4.657 0.455 ----- -0.605 0.566 0.184 RESID 66 (R): 4.903 0.433 ----- -0.494 1.875 -0.467 RESID 67 (T): -2.586 0.459 ----- -1.625 0.849 -0.357 RESID 68 (T): -1.582 0.183 ----- -2.143 0.049 0.317 RESID 69 (E): 1.141 -0.064 ----- -0.487 0.167 0.090 RESID 70 (T): 7.357 -0.875 ----- 3.058 -1.641 0.917 RESID 71 (Q): -1.581 -0.325 ----- 0.924 1.601 -0.231 RESID 72 (V): 1.683 0.053 ----- 0.015 0.139 -0.555 RESID 73 (L): 7.683 0.257 ----- -1.108 -0.788 -0.176 RESID 74 (V): 2.779 -0.027 ----- 1.138 -1.532 1.027 RESID 75 (A): 0.746 0.009 ----- 0.516 1.994 0.334 RESID 76 (S): -7.146 0.071 ----- 0.413 0.524 -0.412 RESID 77 (A): 2.766 0.010 ----- 0.316 0.550 0.801 RESID 78 (Q): -0.353 -0.047 ----- 1.160 -2.007 0.335 RESID 81 (L): ----- 0.064 ----- -7.420 -2.013 ----- RESID 82 (L): ----- 0.460 ----- ----- ----- ----- RESID 83 (E): ----- -0.128 ----- ----- ----- ----- RESID 85 (R): 0.412 -0.067 ----- 0.881 1.965 0.728 RESID 86 (L): 0.372 -0.080 ----- 0.084 -0.054 0.517 RESID 87 (K): -0.124 0.011 ----- -0.095 0.481 -0.226 RESID 88 (L): -1.780 0.106 ----- -0.054 0.042 -0.458 RESID 89 (V): -0.042 -0.305 ----- 1.402 0.845 -0.123 RESID 90 (S): -1.853 0.091 ----- -0.319 0.036 -0.551 RESID 91 (E): ----- 0.032 ----- 0.147 0.666 ----- RESID 92 (L): 0.479 -0.159 ----- 0.572 -1.546 0.509 RESID 93 (Q): -0.032 -0.096 ----- 0.131 -0.880 0.331 RESID 94 (D): 3.099 -0.056 ----- 0.643 -0.822 -0.071 RESID 95 (A): -0.741 0.112 ----- -1.811 0.330 -0.467 RESID 96 (G): 2.668 ----- ----- 0.338 ----- 0.394 RESID 97 (I): 8.360 -0.278 ----- 0.143 -3.110 -0.150 RESID 98 (K): 4.152 0.324 ----- -1.258 0.040 -0.025 RESID 99 (A): 1.917 0.605 ----- -1.595 3.706 -0.354 RESID 100 (E): -3.712 0.120 ----- -0.084 1.996 0.107 RESID 101 (L): -1.146 0.132 ----- 0.315 -0.646 -0.117 RESID 102 (L): -5.696 -0.883 ----- 3.152 -3.972 -0.303 RESID 103 (Y): -4.450 -0.330 ----- 1.092 0.624 -1.075 RESID 104 (K): -2.134 -0.002 ----- 0.194 2.007 -0.517 RESID 110 (L): ----- 0.010 ----- ----- ----- ----- RESID 112 (Q): ----- -0.112 ----- ----- ----- ----- RESID 113 (L): -0.285 -0.352 ----- 0.858 -0.627 0.616 RESID 114 (Q): 1.481 0.072 ----- -0.484 -0.421 -0.165 RESID 115 (Y): 0.319 -0.021 ----- -0.576 -1.082 -0.135 RESID 116 (C): -1.063 -0.302 ----- 2.913 -1.126 -0.293 RESID 117 (E): -1.060 -0.175 ----- -0.172 0.222 -0.647 RESID 118 (E): 0.192 -0.238 ----- 0.334 -0.043 0.141 RESID 119 (A): -3.993 -0.183 ----- 1.508 0.828 0.596 RESID 120 (G): -0.911 ----- ----- 0.073 ----- 0.171 RESID 121 (I): 0.914 -0.227 ----- 1.394 1.372 0.206 RESID 123 (L): -5.239 1.349 ----- -2.156 5.753 -1.217 RESID 124 (V): -7.060 0.598 ----- -2.000 2.281 0.643 RESID 125 (A): 3.694 -0.142 ----- -1.286 -1.475 0.033 RESID 126 (I): -0.659 -0.896 ----- 1.495 -1.451 0.926 RESID 127 (I): ----- 0.204 ----- -0.523 1.192 ----- RESID 129 (E): 4.350 -0.259 ----- 3.074 0.904 0.774 RESID 130 (Q): 1.352 -0.174 ----- -0.354 0.070 0.466 RESID 131 (E): 0.574 -0.324 ----- 2.731 -0.766 0.144 RESID 132 (L): -0.318 0.222 ----- -2.019 0.141 -0.015 RESID 133 (K): 4.094 0.036 ----- 0.219 0.106 0.309 RESID 134 (D): 2.088 0.071 ----- -0.719 -0.736 0.228 RESID 135 (G): 2.072 ----- ----- 1.364 ----- -0.016 RESID 136 (V): -3.994 0.653 ----- -1.806 2.338 0.120 RESID 137 (I): 0.079 -0.219 ----- -0.563 -1.720 0.055 RESID 138 (K): 3.916 -0.333 ----- 0.967 -3.095 -0.630 RESID 139 (L): 4.882 -0.078 ----- 0.493 -2.136 0.773 RESID 140 (R): 7.320 0.432 ----- -1.566 -4.649 0.572 RESID 142 (V): 6.048 -0.197 ----- 0.459 1.458 0.370 RESID 143 (T): 1.099 -0.014 ----- 5.435 0.935 0.223 RESID 144 (S): -0.591 0.106 ----- -1.275 0.554 -0.422 RESID 145 (R): -2.819 -0.808 ----- 2.862 -4.282 0.177 RESID 146 (E): 3.499 -0.128 ----- 0.990 -0.198 -0.584 RESID 147 (E): 3.089 0.767 ----- -3.031 3.684 0.094 RESID 148 (V): 6.064 -0.050 ----- 0.025 0.184 0.096 RESID 149 (D): 0.514 -0.172 ----- 0.113 -0.767 -0.002 RESID 150 (V): 4.650 -0.383 ----- 0.475 -0.761 0.176 RESID 151 (R): 6.602 -0.349 ----- 3.029 -3.450 0.648 RESID 152 (R): -1.190 -0.149 ----- -0.602 0.066 -0.540 RESID 153 (E): -0.965 0.173 ----- -0.910 -0.156 1.351 RESID 154 (D): -0.221 0.532 ----- -2.029 1.635 -0.392 RESID 155 (L): -0.257 -0.183 ----- 0.915 0.554 -1.090 RESID 156 (V): -0.146 -0.233 ----- -0.102 -0.346 0.671 RESID 157 (E): 0.419 -0.031 ----- -0.188 ----- 0.245 RESID 158 (E): -2.046 0.040 ----- -2.078 0.007 -0.115 RESID 159 (I): -0.709 -0.222 ----- 0.276 -7.835 0.728 RESID 160 (K): 1.706 -0.151 ----- 0.900 -0.083 0.269 RESID 161 (R): 1.751 -0.025 ----- 0.828 0.704 0.466 RESID 162 (R): -1.342 0.073 ----- -0.369 1.163 0.118 RESID 163 (T): -0.662 -0.048 ----- 0.112 -0.903 -0.131 RESID 164 (G): -0.077 ----- ----- 1.565 ----- 0.156 RESID 165 (Q): 0.425 -0.367 ----- 0.719 0.956 -0.364 RESID 167 (L): 0.326 ----- ----- ----- ----- 0.242 RESID 168 (S): -1.213 ----- ----- ----- ----- -0.097 RESID 169 (I): -1.187 ----- ----- ----- ----- -0.362 DATA CS_STAT_INFO N RMS: 2.988 ppm Count: 145 Average Difference: -0.771 +/- 2.897 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 157 Average Difference: 0.012 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.367 ppm Count: 146 Average Difference: -0.056 +/- 1.371 ppm DATA CS_STAT_INFO CB RMS: 1.687 ppm Count: 138 Average Difference: 0.033 +/- 1.693 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 145 Average Difference: -0.061 +/- 0.441 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.329 120.329 119.729 0.600 RESID 2 (E): HA 4.142 4.142 4.488 -0.346 RESID 2 (E): CA 59.070 59.070 57.328 1.742 RESID 2 (E): CB 29.500 29.500 30.226 -0.726 RESID 2 (E): H 8.498 8.498 8.604 -0.106 RESID 3 (R): N 121.547 121.547 119.778 1.769 RESID 3 (R): HA 4.024 4.024 4.003 0.021 RESID 3 (R): CA 59.240 59.240 59.479 -0.239 RESID 3 (R): CB 29.950 29.950 29.684 0.266 RESID 3 (R): H 8.238 8.238 8.525 -0.287 RESID 4 (A): N 121.449 121.449 120.788 0.661 RESID 4 (A): HA 4.203 4.203 4.120 0.083 RESID 4 (A): CA 55.039 55.039 55.140 -0.101 RESID 4 (A): CB 17.910 17.910 18.048 -0.138 RESID 4 (A): H 8.068 8.068 8.397 -0.329 RESID 5 (A): N 121.000 121.000 121.799 -0.799 RESID 5 (A): HA 4.218 4.218 4.297 -0.079 RESID 5 (A): CA 54.743 54.743 54.632 0.111 RESID 5 (A): CB 18.410 18.410 18.492 -0.082 RESID 5 (A): H 7.831 7.831 7.475 0.356 RESID 6 (L): N 121.402 121.402 117.967 3.435 RESID 6 (L): HA 4.161 4.161 4.041 0.120 RESID 6 (L): CA 57.950 57.950 58.144 -0.194 RESID 6 (L): CB 42.041 42.041 41.476 0.565 RESID 6 (L): H 7.919 7.919 7.831 0.088 RESID 7 (E): N 119.203 119.203 120.128 -0.925 RESID 7 (E): HA 3.858 3.858 3.844 0.014 RESID 7 (E): CA 60.230 60.230 60.379 -0.149 RESID 7 (E): CB 29.540 29.540 29.643 -0.103 RESID 7 (E): H 8.706 8.706 8.643 0.063 RESID 8 (E): N 120.194 120.194 118.637 1.557 RESID 8 (E): HA 4.195 4.195 4.089 0.106 RESID 8 (E): CA 59.170 59.170 58.818 0.352 RESID 8 (E): CB 29.460 29.460 29.135 0.325 RESID 8 (E): H 7.761 7.761 7.938 -0.177 RESID 9 (L): N 120.526 120.526 120.941 -0.415 RESID 9 (L): HA 4.164 4.164 4.049 0.115 RESID 9 (L): CA 58.120 58.120 58.008 0.112 RESID 9 (L): CB 41.788 41.788 42.136 -0.348 RESID 9 (L): H 7.913 7.913 7.649 0.264 RESID 10 (V): N 120.804 120.804 120.243 0.561 RESID 10 (V): HA 3.457 3.457 3.429 0.028 RESID 10 (V): CA 67.030 67.030 66.865 0.165 RESID 10 (V): CB 32.047 32.047 31.321 0.726 RESID 10 (V): H 8.570 8.570 8.266 0.304 RESID 11 (K): N 123.175 123.175 120.532 2.643 RESID 11 (K): HA 4.044 4.044 3.945 0.099 RESID 11 (K): CA 59.870 59.870 60.081 -0.211 RESID 11 (K): CB 32.392 32.392 32.294 0.098 RESID 11 (K): H 7.909 7.909 7.701 0.208 RESID 12 (L): N 120.772 120.772 116.676 4.096 RESID 12 (L): HA 4.106 4.106 4.173 -0.067 RESID 12 (L): CA 57.920 57.920 58.136 -0.216 RESID 12 (L): CB 41.837 41.837 41.167 0.670 RESID 12 (L): H 8.436 8.436 7.779 0.657 RESID 13 (Q): N 121.677 121.677 119.337 2.340 RESID 13 (Q): HA 4.334 4.334 4.074 0.260 RESID 13 (Q): CA 57.400 57.400 59.138 -1.738 RESID 13 (Q): CB 26.520 26.520 28.303 -1.783 RESID 13 (Q): H 8.710 8.710 7.883 0.827 RESID 14 (G): N 109.543 109.543 107.643 1.900 RESID 14 (G): CA 47.563 47.563 46.815 0.748 RESID 14 (G): H 8.714 8.714 8.872 -0.158 RESID 15 (E): N 123.144 123.144 122.226 0.918 RESID 15 (E): HA 4.148 4.148 3.897 0.251 RESID 15 (E): CA 58.970 58.970 60.184 -1.214 RESID 15 (E): CB 29.460 29.460 29.369 0.091 RESID 15 (E): H 7.913 7.913 7.861 0.052 RESID 16 (R): N 123.135 123.135 119.778 3.357 RESID 16 (R): HA 4.138 4.138 4.039 0.099 RESID 16 (R): CA 58.970 58.970 59.291 -0.321 RESID 16 (R): CB 29.400 29.400 30.323 -0.923 RESID 16 (R): H 8.104 8.104 7.714 0.390 RESID 17 (V): N 119.501 119.501 119.188 0.313 RESID 17 (V): HA 3.413 3.413 3.630 -0.217 RESID 17 (V): CA 67.450 67.450 66.865 0.585 RESID 17 (V): CB 32.058 32.058 31.422 0.636 RESID 17 (V): H 8.192 8.192 7.907 0.285 RESID 18 (R): N 119.372 119.372 119.982 -0.610 RESID 18 (R): HA 3.934 3.934 4.042 -0.108 RESID 18 (R): CA 60.060 60.060 59.120 0.940 RESID 18 (R): CB 30.272 30.272 29.500 0.772 RESID 18 (R): H 7.980 7.980 8.759 -0.779 RESID 19 (G): N 107.241 107.241 105.825 1.416 RESID 19 (G): CA 47.362 47.362 46.450 0.912 RESID 19 (G): H 8.362 8.362 8.110 0.252 RESID 20 (L): N 122.627 122.627 123.675 -1.048 RESID 20 (L): HA 4.049 4.049 4.151 -0.102 RESID 20 (L): CA 57.890 57.890 57.930 -0.040 RESID 20 (L): CB 42.420 42.420 42.132 0.288 RESID 20 (L): H 8.049 8.049 7.933 0.116 RESID 21 (K): N 118.255 118.255 118.616 -0.361 RESID 21 (K): HA 4.058 4.058 3.986 0.072 RESID 21 (K): CA 60.010 60.010 59.091 0.919 RESID 21 (K): CB 32.594 32.594 31.817 0.777 RESID 21 (K): H 8.123 8.123 8.512 -0.389 RESID 22 (Q): N 121.183 121.183 119.130 2.053 RESID 22 (Q): HA 4.087 4.087 4.193 -0.106 RESID 22 (Q): CA 58.760 58.760 58.380 0.380 RESID 22 (Q): CB 28.600 28.600 29.045 -0.445 RESID 22 (Q): H 8.234 8.234 7.879 0.355 RESID 23 (Q): N 116.219 116.219 117.058 -0.839 RESID 23 (Q): HA 4.263 4.263 4.274 -0.011 RESID 23 (Q): CA 55.678 55.678 57.432 -1.754 RESID 23 (Q): CB 29.270 29.270 29.673 -0.403 RESID 23 (Q): H 7.820 7.820 7.724 0.096 RESID 24 (K): N 117.349 117.349 117.598 -0.249 RESID 24 (K): HA 3.912 3.912 4.463 -0.551 RESID 24 (K): CA 57.030 57.030 55.184 1.846 RESID 24 (K): CB 28.850 28.850 33.576 -4.726 RESID 24 (K): H 7.884 7.884 7.981 -0.097 RESID 25 (A): N 119.909 119.909 121.284 -1.375 RESID 25 (A): HA 4.279 4.279 4.149 0.130 RESID 25 (A): CA 52.020 52.020 53.268 -1.248 RESID 25 (A): CB 21.320 21.320 18.629 2.691 RESID 25 (A): H 7.620 7.620 7.925 -0.305 RESID 26 (S): N 113.188 113.188 114.401 -1.213 RESID 26 (S): HA 4.244 4.244 4.303 -0.059 RESID 26 (S): CA 58.390 58.390 59.451 -1.061 RESID 26 (S): CB 63.830 63.830 63.654 0.176 RESID 26 (S): H 8.228 8.228 8.269 -0.041 RESID 27 (A): N 127.550 127.550 121.686 5.864 RESID 27 (A): HA 3.984 3.984 3.980 0.004 RESID 27 (A): CA 55.582 55.582 54.442 1.140 RESID 27 (A): CB 18.770 18.770 16.980 1.790 RESID 27 (A): H 8.769 8.769 8.506 0.263 RESID 28 (E): N 117.317 117.317 119.688 -2.371 RESID 28 (E): HA 4.074 4.074 4.211 -0.137 RESID 28 (E): CA 59.700 59.700 58.760 0.940 RESID 28 (E): CB 29.080 29.080 29.648 -0.569 RESID 28 (E): H 8.830 8.830 8.097 0.733 RESID 29 (L): N 122.971 122.971 119.516 3.455 RESID 29 (L): HA 4.311 4.311 4.157 0.154 RESID 29 (L): CA 57.570 57.570 57.809 -0.239 RESID 29 (L): CB 41.605 41.605 41.253 0.352 RESID 29 (L): H 7.401 7.401 7.972 -0.571 RESID 30 (I): N 118.784 118.784 119.124 -0.340 RESID 30 (I): HA 3.397 3.397 3.726 -0.329 RESID 30 (I): CA 66.310 66.310 65.231 1.079 RESID 30 (I): CB 37.823 37.823 37.831 -0.008 RESID 30 (I): H 8.019 8.019 8.018 0.001 RESID 31 (E): N 118.215 118.215 119.082 -0.867 RESID 31 (E): HA 3.968 3.968 4.031 -0.063 RESID 31 (E): CA 59.840 59.840 59.748 0.092 RESID 31 (E): CB 29.440 29.440 29.467 -0.027 RESID 31 (E): H 8.367 8.367 8.081 0.286 RESID 32 (E): N 120.284 120.284 119.769 0.515 RESID 32 (E): HA 4.154 4.154 4.055 0.099 RESID 32 (E): CA 59.380 59.380 59.662 -0.282 RESID 32 (E): CB 29.840 29.840 29.616 0.224 RESID 32 (E): H 7.667 7.667 7.834 -0.167 RESID 33 (E): N 120.010 120.010 119.574 0.436 RESID 33 (E): HA 4.218 4.218 4.032 0.186 RESID 33 (E): CA 58.380 58.380 59.121 -0.741 RESID 33 (E): CB 28.180 28.180 29.556 -1.376 RESID 33 (E): H 8.156 8.156 8.134 0.022 RESID 34 (V): N 125.322 125.322 120.224 5.098 RESID 34 (V): HA 3.642 3.642 3.600 0.042 RESID 34 (V): CA 66.850 66.850 66.330 0.520 RESID 34 (V): CB 31.840 31.840 31.664 0.176 RESID 34 (V): H 9.243 9.243 7.738 1.505 RESID 35 (A): N 123.214 123.214 121.560 1.654 RESID 35 (A): HA 4.098 4.098 3.914 0.184 RESID 35 (A): CA 55.742 55.742 55.465 0.277 RESID 35 (A): CB 17.250 17.250 18.185 -0.935 RESID 35 (A): H 8.160 8.160 7.741 0.419 RESID 36 (K): N 117.979 117.979 118.780 -0.801 RESID 36 (K): HA 3.995 3.995 4.000 -0.005 RESID 36 (K): CA 59.800 59.800 59.445 0.355 RESID 36 (K): CB 32.862 32.862 32.221 0.641 RESID 36 (K): H 7.607 7.607 7.689 -0.082 RESID 37 (L): N 120.957 120.957 120.791 0.166 RESID 37 (L): HA 4.003 4.003 3.914 0.089 RESID 37 (L): CA 58.510 58.510 58.418 0.092 RESID 37 (L): CB 42.030 42.030 41.850 0.180 RESID 37 (L): H 7.762 7.762 7.880 -0.118 RESID 38 (L): N 118.910 118.910 119.333 -0.423 RESID 38 (L): HA 3.976 3.976 3.856 0.120 RESID 38 (L): CA 58.270 58.270 58.191 0.079 RESID 38 (L): CB 40.958 40.958 41.175 -0.217 RESID 38 (L): H 8.636 8.636 7.799 0.837 RESID 39 (K): N 120.804 120.804 119.055 1.749 RESID 39 (K): HA 4.080 4.080 4.012 0.068 RESID 39 (K): CA 59.451 59.451 59.252 0.199 RESID 39 (K): CB 32.658 32.658 32.174 0.484 RESID 39 (K): H 7.864 7.864 7.660 0.204 RESID 40 (L): N 120.940 120.940 121.093 -0.153 RESID 40 (L): HA 4.110 4.110 3.924 0.186 RESID 40 (L): CA 57.940 57.940 58.276 -0.336 RESID 40 (L): CB 43.086 43.086 41.694 1.392 RESID 40 (L): H 7.831 7.831 8.362 -0.531 RESID 41 (K): N 117.563 117.563 118.664 -1.101 RESID 41 (K): HA 3.850 3.850 3.889 -0.039 RESID 41 (K): CA 60.080 60.080 59.925 0.155 RESID 41 (K): CB 32.503 32.503 32.084 0.419 RESID 41 (K): H 8.493 8.493 8.300 0.193 RESID 42 (A): N 121.396 121.396 121.076 0.320 RESID 42 (A): HA 4.189 4.189 4.360 -0.171 RESID 42 (A): CA 54.280 54.280 54.390 -0.110 RESID 42 (A): CB 17.900 17.900 18.503 -0.603 RESID 42 (A): H 7.918 7.918 7.791 0.127 RESID 43 (Q): N 116.883 116.883 118.569 -1.686 RESID 43 (Q): HA 4.136 4.136 4.120 0.016 RESID 43 (Q): CA 57.410 57.410 58.658 -1.248 RESID 43 (Q): CB 29.580 29.580 28.705 0.875 RESID 43 (Q): H 7.591 7.591 7.760 -0.169 RESID 44 (L): N 119.828 119.828 115.026 4.802 RESID 44 (L): HA 4.208 4.208 4.271 -0.063 RESID 44 (L): CA 56.077 56.077 56.801 -0.724 RESID 44 (L): CB 42.427 42.427 42.063 0.364 RESID 44 (L): H 7.574 7.574 7.588 -0.014 RESID 45 (G): N 106.906 106.906 105.588 1.318 RESID 45 (G): CA 44.524 44.524 43.286 1.238 RESID 45 (G): H 7.687 7.687 7.735 -0.048 RESID 46 (P): HA 4.447 4.447 4.598 -0.151 RESID 46 (P): CA 63.110 63.110 63.510 -0.400 RESID 46 (P): CB 32.430 32.430 32.549 -0.119 RESID 47 (D): N 121.060 121.060 118.988 2.072 RESID 47 (D): HA 4.578 4.578 4.821 -0.243 RESID 47 (D): CA 54.482 54.482 54.066 0.416 RESID 47 (D): CB 41.003 41.003 42.632 -1.629 RESID 47 (D): H 8.446 8.446 8.388 0.058 RESID 48 (E): N 123.347 123.347 122.050 1.297 RESID 48 (E): HA 4.244 4.244 4.435 -0.191 RESID 48 (E): CA 56.930 56.930 56.960 -0.030 RESID 48 (E): CB 30.547 30.547 30.090 0.457 RESID 48 (E): H 8.577 8.577 8.558 0.019 RESID 49 (S): N 116.751 116.751 116.032 0.719 RESID 49 (S): HA 4.349 4.349 4.289 0.060 RESID 49 (S): CA 59.380 59.380 59.342 0.038 RESID 49 (S): CB 63.460 63.460 63.416 0.044 RESID 49 (S): H 8.399 8.399 7.859 0.540 RESID 50 (K): N 121.935 121.935 121.802 0.133 RESID 50 (K): HA 4.441 4.441 4.253 0.188 RESID 50 (K): CA 56.520 56.520 56.416 0.104 RESID 50 (K): CB 30.455 30.455 32.985 -2.530 RESID 50 (K): H 8.058 8.058 7.932 0.126 RESID 51 (Q): N 122.155 122.155 120.522 1.633 RESID 51 (Q): HA 4.203 4.203 4.264 -0.061 RESID 51 (Q): CA 57.209 57.209 56.591 0.618 RESID 51 (Q): CB 30.788 30.788 29.658 1.130 RESID 51 (Q): H 8.273 8.273 8.539 -0.266 RESID 52 (K): N 122.761 122.761 119.963 2.798 RESID 52 (K): HA 4.315 4.315 4.427 -0.112 RESID 52 (K): CA 56.480 56.480 55.328 1.152 RESID 52 (K): CB 32.922 32.922 33.741 -0.819 RESID 52 (K): H 8.251 8.251 7.558 0.693 RESID 53 (F): N 121.326 121.326 122.194 -0.868 RESID 53 (F): HA 4.644 4.644 4.633 0.011 RESID 53 (F): CA 57.640 57.640 57.685 -0.045 RESID 53 (F): CB 39.588 39.588 38.369 1.219 RESID 53 (F): H 8.153 8.153 8.553 -0.400 RESID 54 (V): N 122.941 122.941 118.759 4.182 RESID 54 (V): HA 4.043 4.043 4.430 -0.387 RESID 54 (V): CA 61.980 61.980 61.089 0.891 RESID 54 (V): CB 33.181 33.181 35.099 -1.918 RESID 54 (V): H 7.960 7.960 7.825 0.135 RESID 55 (L): N 126.751 126.751 124.125 2.626 RESID 55 (L): HA 4.313 4.313 4.358 -0.045 RESID 55 (L): CA 55.060 55.060 56.703 -1.643 RESID 55 (L): CB 42.315 42.315 42.256 0.059 RESID 55 (L): H 8.226 8.226 8.441 -0.215 RESID 56 (K): N 123.614 123.614 119.778 3.836 RESID 56 (K): HA 4.372 4.372 4.488 -0.116 RESID 56 (K): CA 55.912 55.912 56.061 -0.149 RESID 56 (K): CB 33.191 33.191 32.541 0.650 RESID 56 (K): H 8.320 8.320 7.792 0.528 RESID 57 (T): N 115.794 115.794 116.141 -0.347 RESID 57 (T): HA 4.349 4.349 4.676 -0.327 RESID 57 (T): CA 58.960 58.960 58.890 0.070 RESID 57 (T): CB 70.740 70.740 68.943 1.797 RESID 57 (T): H 7.892 7.892 7.864 0.028 RESID 59 (K): N 121.755 121.755 120.419 1.336 RESID 59 (K): HA 4.227 4.227 4.248 -0.021 RESID 59 (K): CA 56.520 56.520 55.877 0.643 RESID 59 (K): CB 33.094 33.094 31.492 1.601 RESID 59 (K): H 8.300 8.300 8.111 0.189 RESID 60 (A): N 125.263 125.263 127.212 -1.949 RESID 60 (A): HA 4.278 4.278 4.399 -0.121 RESID 60 (A): CA 52.864 52.864 52.827 0.037 RESID 60 (A): CB 18.980 18.980 19.486 -0.506 RESID 60 (A): H 8.290 8.290 8.585 -0.295 RESID 61 (L): N 121.255 121.255 120.292 0.963 RESID 61 (L): HA 4.280 4.280 4.568 -0.288 RESID 61 (L): CA 55.585 55.585 54.509 1.076 RESID 61 (L): CB 42.245 42.245 42.988 -0.743 RESID 61 (L): H 8.144 8.144 7.818 0.326 RESID 62 (E): N 121.401 121.401 119.891 1.510 RESID 62 (E): HA 4.276 4.276 4.492 -0.216 RESID 62 (E): CA 56.930 56.930 55.802 1.128 RESID 62 (E): CB 30.235 30.235 31.599 -1.365 RESID 62 (E): H 8.266 8.266 8.423 -0.157 RESID 64 (K): N 120.575 120.575 126.219 -5.644 RESID 64 (K): HA 4.244 4.244 4.584 -0.340 RESID 64 (K): CA 56.085 56.085 55.749 0.336 RESID 64 (K): CB 29.470 29.470 33.653 -4.183 RESID 64 (K): H 8.106 8.106 8.522 -0.416 RESID 65 (I): N 122.492 122.492 118.792 3.700 RESID 65 (I): HA 4.140 4.140 4.299 -0.159 RESID 65 (I): CA 61.180 61.180 60.982 0.198 RESID 65 (I): CB 38.550 38.550 39.069 -0.519 RESID 65 (I): H 8.135 8.135 8.425 -0.290 RESID 66 (R): N 125.714 125.714 121.389 4.325 RESID 66 (R): HA 4.468 4.468 4.238 0.230 RESID 66 (R): CA 56.067 56.067 57.802 -1.735 RESID 66 (R): CB 31.026 31.026 30.546 0.480 RESID 66 (R): H 8.402 8.402 8.361 0.041 RESID 67 (T): N 115.622 115.622 109.028 6.594 RESID 67 (T): HA 4.445 4.445 4.591 -0.146 RESID 67 (T): CA 61.650 61.650 61.700 -0.049 RESID 67 (T): CB 69.620 69.620 71.109 -1.488 RESID 67 (T): H 8.281 8.281 7.560 0.721 RESID 68 (T): N 116.774 116.774 116.543 0.231 RESID 68 (T): HA 4.503 4.503 4.456 0.047 RESID 68 (T): CA 61.050 61.050 63.059 -2.009 RESID 68 (T): CB 69.210 69.210 70.335 -1.125 RESID 68 (T): H 8.076 8.076 8.274 -0.198 RESID 69 (E): N 124.048 124.048 119.648 4.400 RESID 69 (E): HA 4.376 4.376 4.350 0.026 RESID 69 (E): CA 56.400 56.400 56.532 -0.132 RESID 69 (E): CB 30.618 30.618 30.662 -0.044 RESID 69 (E): H 8.515 8.515 8.056 0.459 RESID 70 (T): N 118.988 118.988 113.120 5.868 RESID 70 (T): HA 3.741 3.741 4.162 -0.421 RESID 70 (T): CA 64.680 64.680 63.213 1.467 RESID 70 (T): CB 68.770 68.770 69.010 -0.240 RESID 70 (T): H 8.259 8.259 7.877 0.382 RESID 71 (Q): N 125.858 125.858 123.826 2.032 RESID 71 (Q): HA 4.294 4.294 4.360 -0.066 RESID 71 (Q): CA 57.400 57.400 57.657 -0.257 RESID 71 (Q): CB 32.071 32.071 29.992 2.079 RESID 71 (Q): H 8.795 8.795 8.781 0.014 RESID 72 (V): N 113.505 113.505 111.585 1.920 RESID 72 (V): HA 4.898 4.898 4.553 0.345 RESID 72 (V): CA 58.620 58.620 58.597 0.023 RESID 72 (V): CB 35.404 35.404 34.602 0.802 RESID 72 (V): H 7.325 7.325 7.373 -0.048 RESID 73 (L): N 128.725 128.725 121.724 7.001 RESID 73 (L): HA 5.092 5.092 4.737 0.355 RESID 73 (L): CA 52.740 52.740 53.972 -1.232 RESID 73 (L): CB 45.081 45.081 44.780 0.301 RESID 73 (L): H 8.170 8.170 8.377 -0.207 RESID 74 (V): N 127.634 127.634 122.579 5.055 RESID 74 (V): HA 4.766 4.766 4.313 0.453 RESID 74 (V): CA 62.090 62.090 60.485 1.605 RESID 74 (V): CB 31.690 31.690 31.680 0.010 RESID 74 (V): H 8.913 8.913 8.278 0.635 RESID 75 (A): N 132.602 132.602 130.986 1.616 RESID 75 (A): HA 4.807 4.807 4.760 0.047 RESID 75 (A): CA 50.900 50.900 50.822 0.078 RESID 75 (A): CB 23.920 23.920 21.520 2.400 RESID 75 (A): H 9.421 9.421 8.813 0.608 RESID 76 (S): N 111.274 111.274 119.220 -7.946 RESID 76 (S): HA 4.951 4.951 4.999 -0.048 RESID 76 (S): CA 56.940 56.940 56.712 0.228 RESID 76 (S): CB 65.960 65.960 64.192 1.768 RESID 76 (S): H 8.106 8.106 8.719 -0.613 RESID 77 (A): N 125.393 125.393 129.086 -3.693 RESID 77 (A): HA 4.461 4.461 4.550 -0.089 RESID 77 (A): CA 52.754 52.754 52.191 0.563 RESID 77 (A): CB 19.740 19.740 18.522 1.218 RESID 77 (A): H 9.004 9.004 9.102 -0.098 RESID 78 (Q): N 116.290 116.290 118.646 -2.356 RESID 78 (Q): HA 4.443 4.443 4.316 0.127 RESID 78 (Q): CA 56.630 56.630 56.031 0.599 RESID 78 (Q): CB 30.553 30.553 29.838 0.715 RESID 78 (Q): H 7.985 7.985 7.897 0.088 RESID 81 (L): HA 4.563 4.563 4.807 -0.244 RESID 81 (L): CA 47.000 47.000 54.026 -7.026 RESID 81 (L): CB 41.021 41.021 44.530 -3.509 RESID 82 (L): HA 4.798 4.798 4.485 0.313 RESID 83 (E): HA 3.906 3.906 4.005 -0.099 RESID 85 (R): N 119.948 119.948 118.921 1.027 RESID 85 (R): HA 3.871 3.871 4.069 -0.198 RESID 85 (R): CA 60.680 60.680 59.494 1.186 RESID 85 (R): CB 31.921 31.921 30.000 1.921 RESID 85 (R): H 8.229 8.229 8.306 -0.077 RESID 86 (L): N 120.227 120.227 120.889 -0.662 RESID 86 (L): HA 3.826 3.826 3.971 -0.145 RESID 86 (L): CA 58.190 58.190 58.486 -0.296 RESID 86 (L): CB 41.588 41.588 41.761 -0.173 RESID 86 (L): H 8.459 8.459 7.886 0.573 RESID 87 (K): N 120.470 120.470 118.971 1.499 RESID 87 (K): HA 4.021 4.021 4.033 -0.012 RESID 87 (K): CA 59.380 59.380 58.957 0.423 RESID 87 (K): CB 32.898 32.898 32.180 0.718 RESID 87 (K): H 7.945 7.945 7.817 0.128 RESID 88 (L): N 119.799 119.799 120.434 -0.635 RESID 88 (L): HA 4.207 4.207 4.050 0.157 RESID 88 (L): CA 57.680 57.680 58.323 -0.643 RESID 88 (L): CB 41.225 41.225 42.143 -0.918 RESID 88 (L): H 7.547 7.547 7.841 -0.294 RESID 89 (V): N 118.828 118.828 116.041 2.787 RESID 89 (V): HA 3.318 3.318 3.590 -0.272 RESID 89 (V): CA 67.750 67.750 66.012 1.738 RESID 89 (V): CB 31.378 31.378 31.041 0.338 RESID 89 (V): H 8.347 8.347 8.327 0.020 RESID 90 (S): N 114.835 114.835 116.054 -1.219 RESID 90 (S): HA 4.207 4.207 4.003 0.204 RESID 90 (S): CA 62.000 62.000 62.145 -0.145 RESID 90 (S): CB 62.770 62.770 62.905 -0.135 RESID 90 (S): H 7.942 7.942 8.014 -0.072 RESID 91 (E): HA 4.043 4.043 4.134 -0.091 RESID 91 (E): CA 59.440 59.440 59.423 0.017 RESID 91 (E): CB 30.234 30.234 29.753 0.481 RESID 92 (L): N 119.720 119.720 118.384 1.336 RESID 92 (L): HA 3.948 3.948 4.177 -0.229 RESID 92 (L): CA 58.120 58.120 56.914 1.206 RESID 92 (L): CB 40.576 40.576 41.622 -1.046 RESID 92 (L): H 8.379 8.379 7.841 0.538 RESID 93 (Q): N 120.938 120.938 118.860 2.078 RESID 93 (Q): HA 4.553 4.553 4.909 -0.356 RESID 93 (Q): CA 59.050 59.050 57.417 1.633 RESID 93 (Q): CB 27.980 27.980 30.194 -2.214 RESID 93 (Q): H 8.751 8.751 7.666 1.085 RESID 94 (D): N 122.442 122.442 121.329 1.113 RESID 94 (D): HA 4.459 4.459 4.516 -0.057 RESID 94 (D): CA 57.100 57.100 56.419 0.681 RESID 94 (D): CB 40.261 40.261 41.389 -1.129 RESID 94 (D): H 8.470 8.470 8.406 0.064 RESID 95 (A): N 120.437 120.437 120.593 -0.156 RESID 95 (A): HA 4.512 4.512 4.395 0.117 RESID 95 (A): CA 51.745 51.745 53.510 -1.764 RESID 95 (A): CB 20.020 20.020 19.920 0.100 RESID 95 (A): H 7.340 7.340 7.829 -0.489 RESID 96 (G): N 106.865 106.865 105.948 0.917 RESID 96 (G): CA 45.290 45.290 44.234 1.056 RESID 96 (G): H 7.987 7.987 7.524 0.463 RESID 97 (I): N 122.489 122.489 116.524 5.965 RESID 97 (I): HA 4.254 4.254 4.531 -0.277 RESID 97 (I): CA 58.650 58.650 58.474 0.176 RESID 97 (I): CB 37.973 37.973 38.968 -0.995 RESID 97 (I): H 8.062 8.062 7.856 0.206 RESID 98 (K): N 127.459 127.459 124.174 3.285 RESID 98 (K): HA 4.507 4.507 4.542 -0.035 RESID 98 (K): CA 55.921 55.921 55.636 0.285 RESID 98 (K): CB 31.434 31.434 31.467 -0.033 RESID 98 (K): H 8.574 8.574 8.610 -0.036 RESID 99 (A): N 130.423 130.423 128.603 1.820 RESID 99 (A): HA 5.764 5.764 4.306 1.458 RESID 99 (A): CA 49.211 49.211 52.397 -3.186 RESID 99 (A): CB 24.870 24.870 19.760 5.110 RESID 99 (A): H 7.813 7.813 8.241 -0.427 RESID 100 (E): N 118.988 118.988 123.269 -4.281 RESID 100 (E): HA 4.835 4.835 4.822 0.013 RESID 100 (E): CA 54.706 54.706 55.373 -0.667 RESID 100 (E): CB 35.921 35.921 32.764 3.157 RESID 100 (E): H 8.226 8.226 8.400 -0.174 RESID 101 (L): N 120.024 120.024 120.225 -0.201 RESID 101 (L): HA 4.714 4.714 5.128 -0.414 RESID 101 (L): CA 54.760 54.760 54.406 0.354 RESID 101 (L): CB 44.084 44.084 43.725 0.359 RESID 101 (L): H 8.478 8.478 8.574 -0.096 RESID 102 (L): N 118.623 118.623 124.658 -6.035 RESID 102 (L): HA 4.034 4.034 3.803 0.231 RESID 102 (L): CA 58.460 58.460 54.084 4.376 RESID 102 (L): CB 41.225 41.225 43.280 -2.055 RESID 102 (L): H 8.763 8.763 7.373 1.390 RESID 103 (Y): N 115.970 115.970 111.467 4.503 RESID 103 (Y): HA 4.582 4.582 4.076 0.506 RESID 103 (Y): CA 55.973 55.973 57.696 -1.723 RESID 103 (Y): CB 38.732 38.732 35.335 3.397 RESID 103 (Y): H 7.378 7.378 6.981 0.397 RESID 104 (K): N 120.577 120.577 120.741 -0.164 RESID 104 (K): HA 4.139 4.139 4.106 0.033 RESID 104 (K): CA 56.480 56.480 56.672 -0.192 RESID 104 (K): CB 32.922 32.922 31.102 1.820 RESID 104 (K): H 7.906 7.906 7.568 0.338 RESID 110 (L): HA 4.029 4.029 3.841 0.188 RESID 112 (Q): HA 3.999 3.999 4.135 -0.136 RESID 113 (L): N 120.147 120.147 121.473 -1.326 RESID 113 (L): HA 3.983 3.983 4.204 -0.221 RESID 113 (L): CA 58.420 58.420 57.520 0.900 RESID 113 (L): CB 40.593 40.593 41.037 -0.444 RESID 113 (L): H 8.365 8.365 8.650 -0.285 RESID 114 (Q): N 119.995 119.995 119.405 0.590 RESID 114 (Q): HA 4.037 4.037 4.056 -0.019 RESID 114 (Q): CA 58.970 58.970 58.841 0.129 RESID 114 (Q): CB 28.190 28.190 28.516 -0.326 RESID 114 (Q): H 8.126 8.126 8.370 -0.244 RESID 115 (Y): N 120.358 120.358 120.888 -0.530 RESID 115 (Y): HA 4.295 4.295 4.303 -0.008 RESID 115 (Y): CA 61.030 61.030 61.062 -0.032 RESID 115 (Y): CB 37.769 37.769 38.554 -0.785 RESID 115 (Y): H 7.819 7.819 8.629 -0.810 RESID 116 (C): N 116.264 116.264 117.641 -1.377 RESID 116 (C): HA 3.816 3.816 4.027 -0.211 RESID 116 (C): CA 64.230 64.230 61.724 2.506 RESID 116 (C): CB 27.320 27.320 28.180 -0.860 RESID 116 (C): H 7.710 7.710 8.403 -0.693 RESID 117 (E): N 119.526 119.526 120.264 -0.738 RESID 117 (E): HA 3.848 3.848 4.008 -0.160 RESID 117 (E): CA 59.150 59.150 59.674 -0.524 RESID 117 (E): CB 29.700 29.700 29.639 0.062 RESID 117 (E): H 7.912 7.912 7.627 0.285 RESID 118 (E): N 119.875 119.875 118.255 1.620 RESID 118 (E): HA 3.969 3.969 4.173 -0.204 RESID 118 (E): CA 58.780 58.780 58.714 0.066 RESID 118 (E): CB 29.810 29.810 29.771 0.039 RESID 118 (E): H 7.988 7.988 7.799 0.189 RESID 119 (A): N 119.118 119.118 120.478 -1.360 RESID 119 (A): HA 4.166 4.166 4.068 0.098 RESID 119 (A): CA 52.654 52.654 53.262 -0.608 RESID 119 (A): CB 19.080 19.080 18.074 1.006 RESID 119 (A): H 8.137 8.137 7.536 0.601 RESID 120 (G): N 106.604 106.604 107.455 -0.851 RESID 120 (G): CA 46.377 46.377 44.097 2.280 RESID 120 (G): H 7.550 7.550 8.001 -0.451 RESID 121 (I): N 124.026 124.026 117.102 6.924 RESID 121 (I): HA 4.011 4.011 4.098 -0.087 RESID 121 (I): CA 63.050 63.050 62.076 0.974 RESID 121 (I): CB 40.051 40.051 36.191 3.860 RESID 121 (I): H 7.918 7.918 7.232 0.686 RESID 123 (L): N 119.541 119.541 115.818 3.723 RESID 123 (L): HA 5.503 5.503 4.990 0.513 RESID 123 (L): CA 53.686 53.686 53.603 0.083 RESID 123 (L): CB 47.057 47.057 46.134 0.923 RESID 123 (L): H 6.973 6.973 7.783 -0.810 RESID 124 (V): N 119.580 119.580 119.341 0.239 RESID 124 (V): HA 5.036 5.036 4.891 0.145 RESID 124 (V): CA 59.580 59.580 60.888 -1.308 RESID 124 (V): CB 35.257 35.257 37.284 -2.027 RESID 124 (V): H 8.823 8.823 8.434 0.389 RESID 125 (A): N 130.810 130.810 124.715 6.095 RESID 125 (A): HA 5.156 5.156 5.321 -0.165 RESID 125 (A): CA 49.195 49.195 50.158 -0.963 RESID 125 (A): CB 20.060 20.060 23.020 -2.960 RESID 125 (A): H 9.083 9.083 9.211 -0.128 RESID 126 (I): N 124.925 124.925 122.953 1.972 RESID 126 (I): HA 4.503 4.503 5.023 -0.520 RESID 126 (I): CA 60.960 60.960 59.138 1.822 RESID 126 (I): CB 39.805 39.805 36.758 3.047 RESID 126 (I): H 9.564 9.564 8.059 1.505 RESID 127 (I): HA 4.643 4.643 4.640 0.003 RESID 127 (I): CA 59.440 59.440 58.693 0.747 RESID 127 (I): CB 41.002 41.002 40.590 0.412 RESID 129 (E): N 121.547 121.547 122.364 -0.817 RESID 129 (E): HA 3.948 3.948 4.542 -0.594 RESID 129 (E): CA 60.400 60.400 56.950 3.450 RESID 129 (E): CB 30.302 30.302 30.942 -0.639 RESID 129 (E): H 9.035 9.035 8.565 0.470 RESID 130 (Q): N 120.221 120.221 117.716 2.505 RESID 130 (Q): HA 3.877 3.877 4.083 -0.206 RESID 130 (Q): CA 58.420 58.420 58.961 -0.541 RESID 130 (Q): CB 28.400 28.400 28.003 0.397 RESID 130 (Q): H 8.914 8.914 8.568 0.346 RESID 131 (E): N 120.680 120.680 119.969 0.711 RESID 131 (E): HA 3.939 3.939 4.222 -0.283 RESID 131 (E): CA 61.210 61.210 58.524 2.686 RESID 131 (E): CB 28.170 28.170 29.140 -0.970 RESID 131 (E): H 8.871 8.871 8.500 0.371 RESID 132 (L): N 118.303 118.303 119.952 -1.649 RESID 132 (L): HA 4.362 4.362 4.160 0.202 RESID 132 (L): CA 56.116 56.116 57.915 -1.799 RESID 132 (L): CB 41.823 41.823 42.035 -0.212 RESID 132 (L): H 8.152 8.152 7.750 0.402 RESID 133 (K): N 120.924 120.924 118.931 1.993 RESID 133 (K): HA 4.081 4.081 4.118 -0.037 RESID 133 (K): CA 59.580 59.580 59.469 0.111 RESID 133 (K): CB 32.472 32.472 32.378 0.094 RESID 133 (K): H 7.631 7.631 7.867 -0.236 RESID 134 (D): N 118.256 118.256 117.180 1.076 RESID 134 (D): HA 4.669 4.669 4.574 0.095 RESID 134 (D): CA 55.151 55.151 55.748 -0.597 RESID 134 (D): CB 41.381 41.381 41.656 -0.275 RESID 134 (D): H 7.985 7.985 8.095 -0.110 RESID 135 (G): N 109.383 109.383 106.318 3.065 RESID 135 (G): CA 46.563 46.563 44.559 2.004 RESID 135 (G): H 8.019 8.019 7.992 0.027 RESID 136 (V): N 117.112 117.112 113.876 3.236 RESID 136 (V): HA 4.903 4.903 3.734 1.169 RESID 136 (V): CA 59.950 59.950 63.179 -3.229 RESID 136 (V): CB 35.885 35.885 31.450 4.436 RESID 136 (V): H 8.229 8.229 7.278 0.951 RESID 137 (I): N 121.971 121.971 120.540 1.431 RESID 137 (I): HA 4.174 4.174 4.420 -0.246 RESID 137 (I): CA 58.560 58.560 60.919 -2.359 RESID 137 (I): CB 40.789 40.789 38.334 2.455 RESID 137 (I): H 8.975 8.975 7.969 1.006 RESID 138 (K): N 126.613 126.613 128.486 -1.873 RESID 138 (K): HA 4.924 4.924 4.960 -0.036 RESID 138 (K): CA 55.715 55.715 54.697 1.018 RESID 138 (K): CB 33.217 33.217 33.812 -0.595 RESID 138 (K): H 7.726 7.726 8.058 -0.332 RESID 139 (L): N 129.177 129.177 128.281 0.896 RESID 139 (L): HA 5.203 5.203 4.481 0.722 RESID 139 (L): CA 53.290 53.290 54.071 -0.781 RESID 139 (L): CB 44.760 44.760 42.024 2.736 RESID 139 (L): H 9.404 9.404 8.319 1.085 RESID 140 (R): N 128.243 128.243 126.332 1.911 RESID 140 (R): HA 5.262 5.262 4.365 0.897 RESID 140 (R): CA 53.685 53.685 56.485 -2.800 RESID 140 (R): CB 27.990 27.990 30.252 -2.262 RESID 140 (R): H 9.540 9.540 7.915 1.625 RESID 142 (V): N 129.670 129.670 124.276 5.394 RESID 142 (V): HA 3.547 3.547 3.681 -0.134 RESID 142 (V): CA 65.950 65.950 65.813 0.137 RESID 142 (V): CB 32.688 32.688 31.621 1.067 RESID 142 (V): H 8.336 8.336 7.937 0.399 RESID 143 (T): N 111.061 111.061 112.861 -1.800 RESID 143 (T): HA 4.157 4.157 4.176 -0.019 RESID 143 (T): CA 69.400 69.400 64.641 4.759 RESID 143 (T): CB 70.020 70.020 68.897 1.123 RESID 143 (T): H 8.248 8.248 7.860 0.388 RESID 144 (S): N 115.158 115.158 117.091 -1.933 RESID 144 (S): HA 4.514 4.514 4.425 0.089 RESID 144 (S): CA 58.370 58.370 60.310 -1.940 RESID 144 (S): CB 64.500 64.500 63.698 0.802 RESID 144 (S): H 7.812 7.812 8.322 -0.510 RESID 145 (R): N 116.527 116.527 119.866 -3.339 RESID 145 (R): HA 3.826 3.826 4.463 -0.637 RESID 145 (R): CA 58.300 58.300 55.968 2.332 RESID 145 (R): CB 28.200 28.200 32.265 -4.065 RESID 145 (R): H 7.836 7.836 7.798 0.038 RESID 146 (E): N 119.889 119.889 115.255 4.634 RESID 146 (E): HA 4.269 4.269 4.363 -0.094 RESID 146 (E): CA 56.930 56.930 56.776 0.154 RESID 146 (E): CB 31.638 31.638 32.038 -0.400 RESID 146 (E): H 7.675 7.675 8.466 -0.791 RESID 147 (E): N 124.286 124.286 119.217 5.069 RESID 147 (E): HA 5.319 5.319 4.723 0.596 RESID 147 (E): CA 54.935 54.935 55.398 -0.463 RESID 147 (E): CB 33.740 33.740 32.927 0.813 RESID 147 (E): H 8.602 8.602 8.015 0.587 RESID 148 (V): N 120.587 120.587 116.368 4.219 RESID 148 (V): HA 4.534 4.534 4.680 -0.146 RESID 148 (V): CA 59.660 59.660 59.149 0.511 RESID 148 (V): CB 35.690 35.690 35.117 0.573 RESID 148 (V): H 8.536 8.536 8.138 0.398 RESID 149 (D): N 125.031 125.031 122.980 2.051 RESID 149 (D): HA 5.154 5.154 4.825 0.329 RESID 149 (D): CA 53.913 53.913 54.243 -0.330 RESID 149 (D): CB 40.781 40.781 41.407 -0.626 RESID 149 (D): H 8.411 8.411 8.364 0.047 RESID 150 (V): N 123.264 123.264 119.406 3.858 RESID 150 (V): HA 4.400 4.400 4.827 -0.427 RESID 150 (V): CA 59.640 59.640 58.832 0.808 RESID 150 (V): CB 35.025 35.025 36.117 -1.092 RESID 150 (V): H 9.061 9.061 8.654 0.407 RESID 151 (R): N 125.112 125.112 118.954 6.158 RESID 151 (R): HA 4.408 4.408 4.793 -0.385 RESID 151 (R): CA 57.110 57.110 54.773 2.337 RESID 151 (R): CB 29.890 29.890 30.105 -0.215 RESID 151 (R): H 9.048 9.048 8.630 0.418 RESID 152 (R): N 124.828 124.828 119.805 5.023 RESID 152 (R): HA 3.666 3.666 3.750 -0.084 RESID 152 (R): CA 60.030 60.030 60.321 -0.291 RESID 152 (R): CB 30.010 30.010 28.629 1.381 RESID 152 (R): H 8.582 8.582 8.842 -0.260 RESID 153 (E): N 116.730 116.730 118.356 -1.626 RESID 153 (E): HA 4.200 4.200 4.064 0.136 RESID 153 (E): CA 58.970 58.970 59.508 -0.538 RESID 153 (E): CB 28.580 28.580 29.322 -0.742 RESID 153 (E): H 9.924 9.924 8.487 1.437 RESID 154 (D): N 119.318 119.318 119.210 0.108 RESID 154 (D): HA 5.018 5.018 4.448 0.570 RESID 154 (D): CA 54.392 54.392 57.328 -2.936 RESID 154 (D): CB 42.290 42.290 40.236 2.054 RESID 154 (D): H 7.758 7.758 8.577 -0.819 RESID 155 (L): N 121.863 121.863 120.401 1.462 RESID 155 (L): HA 3.815 3.815 4.056 -0.241 RESID 155 (L): CA 59.170 59.170 57.809 1.361 RESID 155 (L): CB 42.628 42.628 42.026 0.602 RESID 155 (L): H 7.315 7.315 7.609 -0.294 RESID 156 (V): N 118.555 118.555 118.539 0.016 RESID 156 (V): HA 3.255 3.255 3.581 -0.326 RESID 156 (V): CA 67.660 67.660 66.625 1.035 RESID 156 (V): CB 31.230 31.230 31.267 -0.037 RESID 156 (V): H 8.490 8.490 7.769 0.721 RESID 157 (E): N 118.568 118.568 119.383 -0.815 RESID 157 (E): HA 3.910 3.910 4.063 -0.153 RESID 157 (E): CA 59.420 59.420 59.373 0.047 RESID 157 (E): H 8.138 8.138 7.946 0.192 RESID 158 (E): N 118.484 118.484 120.741 -2.257 RESID 158 (E): HA 4.140 4.140 4.151 -0.011 RESID 158 (E): CA 57.290 57.290 59.130 -1.840 RESID 158 (E): CB 29.474 29.474 29.411 0.063 RESID 158 (E): H 8.138 8.138 7.902 0.236 RESID 159 (I): N 119.508 119.508 119.748 -0.240 RESID 159 (I): HA 3.428 3.428 3.767 -0.339 RESID 159 (I): CA 65.890 65.890 65.214 0.676 RESID 159 (I): CB 30.000 30.000 37.754 -7.754 RESID 159 (I): H 8.482 8.482 7.873 0.609 RESID 160 (K): N 121.513 121.513 120.347 1.166 RESID 160 (K): HA 3.778 3.778 3.990 -0.212 RESID 160 (K): CA 60.850 60.850 59.506 1.344 RESID 160 (K): CB 32.250 32.250 32.014 0.236 RESID 160 (K): H 8.424 8.424 8.017 0.407 RESID 161 (R): N 118.966 118.966 117.495 1.471 RESID 161 (R): HA 4.069 4.069 4.071 -0.002 RESID 161 (R): CA 59.330 59.330 58.469 0.861 RESID 161 (R): CB 30.892 30.892 30.097 0.795 RESID 161 (R): H 8.248 8.248 7.687 0.561 RESID 162 (R): N 117.033 117.033 117.992 -0.959 RESID 162 (R): HA 4.242 4.242 4.162 0.080 RESID 162 (R): CA 58.058 58.058 58.624 -0.566 RESID 162 (R): CB 31.790 31.790 30.340 1.450 RESID 162 (R): H 7.811 7.811 7.681 0.130 RESID 163 (T): N 108.588 108.588 108.274 0.314 RESID 163 (T): HA 4.549 4.549 4.287 0.262 RESID 163 (T): CA 61.820 61.820 62.863 -1.043 RESID 163 (T): CB 70.020 70.020 69.637 0.383 RESID 163 (T): H 7.831 7.831 8.213 -0.382 RESID 164 (G): N 110.640 110.640 109.941 0.699 RESID 164 (G): CA 45.713 45.713 44.635 1.078 RESID 164 (G): H 7.847 7.847 7.792 0.055 RESID 165 (Q): N 120.993 120.993 121.816 -0.823 RESID 165 (Q): HA 3.942 3.942 4.781 -0.839 RESID 165 (Q): CA 56.077 56.077 52.315 3.762 RESID 165 (Q): CB 29.569 29.569 31.922 -2.353 RESID 165 (Q): H 8.141 8.141 8.389 -0.248 RESID 167 (L): N 122.540 122.540 121.806 0.734 RESID 167 (L): H 8.370 8.370 8.620 -0.250 RESID 168 (S): N 116.635 116.635 116.046 0.589 RESID 168 (S): H 8.269 8.269 8.016 0.253 RESID 169 (I): N 122.767 122.767 123.114 -0.347 RESID 169 (I): H 8.165 8.165 8.315 -0.150 N HA C CA CB H RESID 3 (R): 1.769 0.021 ----- -0.239 0.266 -0.287 RESID 4 (A): 0.661 0.083 ----- -0.101 -0.138 -0.329 RESID 5 (A): -0.799 -0.079 ----- 0.111 -0.082 0.356 RESID 6 (L): 3.435 0.120 ----- -0.194 0.565 0.088 RESID 7 (E): -0.925 0.014 ----- -0.149 -0.103 0.063 RESID 8 (E): 1.557 0.106 ----- 0.352 0.325 -0.177 RESID 9 (L): -0.415 0.115 ----- 0.112 -0.348 0.264 RESID 10 (V): 0.561 0.028 ----- 0.165 0.726 0.304 RESID 11 (K): 2.643 0.099 ----- -0.211 0.098 0.208 RESID 12 (L): 4.096 -0.067 ----- -0.216 0.670 0.657 RESID 13 (Q): 2.340 0.260 ----- -1.738 -1.783 0.827 RESID 14 (G): 1.900 ----- ----- 0.748 ----- -0.158 RESID 15 (E): 0.918 0.251 ----- -1.214 0.091 0.052 RESID 16 (R): 3.357 0.099 ----- -0.321 -0.923 0.390 RESID 17 (V): 0.313 -0.217 ----- 0.585 0.636 0.285 RESID 18 (R): -0.610 -0.108 ----- 0.940 0.772 -0.779 RESID 19 (G): 1.416 ----- ----- 0.912 ----- 0.252 RESID 20 (L): -1.048 -0.102 ----- -0.040 0.288 0.116 RESID 21 (K): -0.361 0.072 ----- 0.919 0.777 -0.389 RESID 22 (Q): 2.053 -0.106 ----- 0.380 -0.445 0.355 RESID 23 (Q): -0.839 -0.011 ----- -1.754 -0.403 0.096 RESID 24 (K): -0.249 -0.551 ----- 1.846 -4.726 -0.097 RESID 25 (A): -1.375 0.130 ----- -1.248 2.691 -0.305 RESID 26 (S): -1.213 -0.059 ----- -1.061 0.176 -0.041 RESID 27 (A): 5.864 0.004 ----- 1.140 1.790 0.263 RESID 28 (E): -2.371 -0.137 ----- 0.940 -0.569 0.733 RESID 29 (L): 3.455 0.154 ----- -0.239 0.352 -0.571 RESID 30 (I): -0.340 -0.329 ----- 1.079 -0.008 0.001 RESID 31 (E): -0.867 -0.063 ----- 0.092 -0.027 0.286 RESID 32 (E): 0.515 0.099 ----- -0.282 0.224 -0.167 RESID 33 (E): 0.436 0.186 ----- -0.741 -1.376 0.022 RESID 34 (V): 5.098 0.042 ----- 0.520 0.176 1.505 RESID 35 (A): 1.654 0.184 ----- 0.277 -0.935 0.419 RESID 36 (K): -0.801 -0.005 ----- 0.355 0.641 -0.082 RESID 37 (L): 0.166 0.089 ----- 0.092 0.180 -0.118 RESID 38 (L): -0.423 0.120 ----- 0.079 -0.217 0.837 RESID 39 (K): 1.749 0.068 ----- 0.199 0.484 0.204 RESID 40 (L): -0.153 0.186 ----- -0.336 1.392 -0.531 RESID 41 (K): -1.101 -0.039 ----- 0.155 0.419 0.193 RESID 42 (A): 0.320 -0.171 ----- -0.110 -0.603 0.127 RESID 43 (Q): -1.686 0.016 ----- -1.248 0.875 -0.169 RESID 44 (L): 4.802 -0.063 ----- -0.724 0.364 -0.014 RESID 45 (G): 1.318 ----- ----- 1.238 ----- -0.048 RESID 46 (P): ----- -0.151 ----- -0.400 -0.119 ----- RESID 47 (D): 2.072 -0.243 ----- 0.416 -1.629 0.058 RESID 48 (E): 1.297 -0.191 ----- -0.030 0.457 0.019 RESID 49 (S): 0.719 0.060 ----- 0.038 0.044 0.540 RESID 50 (K): 0.133 0.188 ----- 0.104 -2.530 0.126 RESID 51 (Q): 1.633 -0.061 ----- 0.618 1.130 -0.266 RESID 52 (K): 2.798 -0.112 ----- 1.152 -0.819 0.693 RESID 53 (F): -0.868 0.011 ----- -0.045 1.219 -0.400 RESID 54 (V): 4.182 -0.387 ----- 0.891 -1.918 0.135 RESID 55 (L): 2.626 -0.045 ----- -1.643 0.059 -0.215 RESID 56 (K): 3.836 -0.116 ----- -0.149 0.650 0.528 RESID 57 (T): -0.347 -0.327 ----- 0.070 1.797 0.028 RESID 59 (K): 1.336 -0.021 ----- 0.643 1.601 0.189 RESID 60 (A): -1.949 -0.121 ----- 0.037 -0.506 -0.295 RESID 61 (L): 0.963 -0.288 ----- 1.076 -0.743 0.326 RESID 62 (E): 1.510 -0.216 ----- 1.128 -1.365 -0.157 RESID 64 (K): -5.644 -0.340 ----- 0.336 -4.183 -0.416 RESID 65 (I): 3.700 -0.159 ----- 0.198 -0.519 -0.290 RESID 66 (R): 4.325 0.230 ----- -1.735 0.480 0.041 RESID 67 (T): 6.594 -0.146 ----- -0.049 -1.488 0.721 RESID 68 (T): 0.231 0.047 ----- -2.009 -1.125 -0.198 RESID 69 (E): 4.400 0.026 ----- -0.132 -0.044 0.459 RESID 70 (T): 5.868 -0.421 ----- 1.467 -0.240 0.382 RESID 71 (Q): 2.032 -0.066 ----- -0.257 2.079 0.014 RESID 72 (V): 1.920 0.345 ----- 0.023 0.802 -0.048 RESID 73 (L): 7.001 0.355 ----- -1.232 0.301 -0.207 RESID 74 (V): 5.055 0.453 ----- 1.605 0.010 0.635 RESID 75 (A): 1.616 0.047 ----- 0.078 2.400 0.608 RESID 76 (S): -7.946 -0.048 ----- 0.228 1.768 -0.613 RESID 77 (A): -3.693 -0.089 ----- 0.563 1.218 -0.098 RESID 78 (Q): -2.356 0.127 ----- 0.599 0.715 0.088 RESID 81 (L): ----- -0.244 ----- -7.026 -3.509 ----- RESID 82 (L): ----- 0.313 ----- ----- ----- ----- RESID 83 (E): ----- -0.099 ----- ----- ----- ----- RESID 85 (R): 1.027 -0.198 ----- 1.186 1.921 -0.077 RESID 86 (L): -0.662 -0.145 ----- -0.296 -0.173 0.573 RESID 87 (K): 1.499 -0.012 ----- 0.423 0.718 0.128 RESID 88 (L): -0.635 0.157 ----- -0.643 -0.918 -0.294 RESID 89 (V): 2.787 -0.272 ----- 1.738 0.338 0.020 RESID 90 (S): -1.219 0.204 ----- -0.145 -0.135 -0.072 RESID 91 (E): ----- -0.091 ----- 0.017 0.481 ----- RESID 92 (L): 1.336 -0.229 ----- 1.206 -1.046 0.538 RESID 93 (Q): 2.078 -0.356 ----- 1.633 -2.214 1.085 RESID 94 (D): 1.113 -0.057 ----- 0.681 -1.129 0.064 RESID 95 (A): -0.156 0.117 ----- -1.764 0.100 -0.489 RESID 96 (G): 0.917 ----- ----- 1.056 ----- 0.463 RESID 97 (I): 5.965 -0.277 ----- 0.176 -0.995 0.206 RESID 98 (K): 3.285 -0.035 ----- 0.285 -0.033 -0.036 RESID 99 (A): 1.820 1.458 ----- -3.186 5.110 -0.427 RESID 100 (E): -4.281 0.013 ----- -0.667 3.157 -0.174 RESID 101 (L): -0.201 -0.414 ----- 0.354 0.359 -0.096 RESID 102 (L): -6.035 0.231 ----- 4.376 -2.055 1.390 RESID 103 (Y): 4.503 0.506 ----- -1.723 3.397 0.397 RESID 104 (K): -0.164 0.033 ----- -0.192 1.820 0.338 RESID 110 (L): ----- 0.188 ----- ----- ----- ----- RESID 112 (Q): ----- -0.136 ----- ----- ----- ----- RESID 113 (L): -1.326 -0.221 ----- 0.900 -0.444 -0.285 RESID 114 (Q): 0.590 -0.019 ----- 0.129 -0.326 -0.244 RESID 115 (Y): -0.530 -0.008 ----- -0.032 -0.785 -0.810 RESID 116 (C): -1.377 -0.211 ----- 2.506 -0.860 -0.693 RESID 117 (E): -0.738 -0.160 ----- -0.524 0.062 0.285 RESID 118 (E): 1.620 -0.204 ----- 0.066 0.039 0.189 RESID 119 (A): -1.360 0.098 ----- -0.608 1.006 0.601 RESID 120 (G): -0.851 ----- ----- 2.280 ----- -0.451 RESID 121 (I): 6.924 -0.087 ----- 0.974 3.860 0.686 RESID 123 (L): 3.723 0.513 ----- 0.083 0.923 -0.810 RESID 124 (V): 0.239 0.145 ----- -1.308 -2.027 0.389 RESID 125 (A): 6.095 -0.165 ----- -0.963 -2.960 -0.128 RESID 126 (I): 1.972 -0.520 ----- 1.822 3.047 1.505 RESID 127 (I): ----- 0.003 ----- 0.747 0.412 ----- RESID 129 (E): -0.817 -0.594 ----- 3.450 -0.639 0.470 RESID 130 (Q): 2.505 -0.206 ----- -0.541 0.397 0.346 RESID 131 (E): 0.711 -0.283 ----- 2.686 -0.970 0.371 RESID 132 (L): -1.649 0.202 ----- -1.799 -0.212 0.402 RESID 133 (K): 1.993 -0.037 ----- 0.111 0.094 -0.236 RESID 134 (D): 1.076 0.095 ----- -0.597 -0.275 -0.110 RESID 135 (G): 3.065 ----- ----- 2.004 ----- 0.027 RESID 136 (V): 3.236 1.169 ----- -3.229 4.436 0.951 RESID 137 (I): 1.431 -0.246 ----- -2.359 2.455 1.006 RESID 138 (K): -1.873 -0.036 ----- 1.018 -0.595 -0.332 RESID 139 (L): 0.896 0.722 ----- -0.781 2.736 1.085 RESID 140 (R): 1.911 0.897 ----- -2.800 -2.262 1.625 RESID 142 (V): 5.394 -0.134 ----- 0.137 1.067 0.399 RESID 143 (T): -1.800 -0.019 ----- 4.759 1.123 0.388 RESID 144 (S): -1.933 0.089 ----- -1.940 0.802 -0.510 RESID 145 (R): -3.339 -0.637 ----- 2.332 -4.065 0.038 RESID 146 (E): 4.634 -0.094 ----- 0.154 -0.400 -0.791 RESID 147 (E): 5.069 0.596 ----- -0.463 0.813 0.587 RESID 148 (V): 4.219 -0.146 ----- 0.511 0.573 0.398 RESID 149 (D): 2.051 0.329 ----- -0.330 -0.626 0.047 RESID 150 (V): 3.858 -0.427 ----- 0.808 -1.092 0.407 RESID 151 (R): 6.158 -0.385 ----- 2.337 -0.215 0.418 RESID 152 (R): 5.023 -0.084 ----- -0.291 1.381 -0.260 RESID 153 (E): -1.626 0.136 ----- -0.538 -0.742 1.437 RESID 154 (D): 0.108 0.570 ----- -2.936 2.054 -0.819 RESID 155 (L): 1.462 -0.241 ----- 1.361 0.602 -0.294 RESID 156 (V): 0.016 -0.326 ----- 1.035 -0.037 0.721 RESID 157 (E): -0.815 -0.153 ----- 0.047 ----- 0.192 RESID 158 (E): -2.257 -0.011 ----- -1.840 0.063 0.236 RESID 159 (I): -0.240 -0.339 ----- 0.676 -7.754 0.609 RESID 160 (K): 1.166 -0.212 ----- 1.344 0.236 0.407 RESID 161 (R): 1.471 -0.002 ----- 0.861 0.795 0.561 RESID 162 (R): -0.959 0.080 ----- -0.566 1.450 0.130 RESID 163 (T): 0.314 0.262 ----- -1.043 0.383 -0.382 RESID 164 (G): 0.699 ----- ----- 1.078 ----- 0.055 RESID 165 (Q): -0.823 -0.839 ----- 3.762 -2.353 -0.248 RESID 167 (L): 0.734 ----- ----- ----- ----- -0.250 RESID 168 (S): 0.589 ----- ----- ----- ----- 0.253 RESID 169 (I): -0.347 ----- ----- ----- ----- -0.150 DATA CS_STAT_INFO N RMS: 2.758 ppm Count: 145 Average Difference: -1.033 +/- 2.566 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 157 Average Difference: 0.023 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.421 ppm Count: 146 Average Difference: -0.126 +/- 1.420 ppm DATA CS_STAT_INFO CB RMS: 1.641 ppm Count: 138 Average Difference: -0.054 +/- 1.646 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 145 Average Difference: -0.137 +/- 0.476 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.329 120.329 120.245 0.084 RESID 2 (E): HA 4.142 4.142 4.421 -0.279 RESID 2 (E): CA 59.070 59.070 56.562 2.508 RESID 2 (E): CB 29.500 29.500 30.363 -0.863 RESID 2 (E): H 8.498 8.498 8.553 -0.055 RESID 3 (R): N 121.547 121.547 120.823 0.724 RESID 3 (R): HA 4.024 4.024 4.074 -0.050 RESID 3 (R): CA 59.240 59.240 59.001 0.240 RESID 3 (R): CB 29.950 29.950 29.755 0.195 RESID 3 (R): H 8.238 8.238 8.438 -0.200 RESID 4 (A): N 121.449 121.449 120.950 0.499 RESID 4 (A): HA 4.203 4.203 4.157 0.046 RESID 4 (A): CA 55.039 55.039 54.890 0.149 RESID 4 (A): CB 17.910 17.910 18.104 -0.194 RESID 4 (A): H 8.068 8.068 8.493 -0.425 RESID 5 (A): N 121.000 121.000 121.829 -0.829 RESID 5 (A): HA 4.218 4.218 4.294 -0.076 RESID 5 (A): CA 54.743 54.743 54.705 0.038 RESID 5 (A): CB 18.410 18.410 18.426 -0.016 RESID 5 (A): H 7.831 7.831 8.102 -0.271 RESID 6 (L): N 121.402 121.402 117.569 3.833 RESID 6 (L): HA 4.161 4.161 3.951 0.210 RESID 6 (L): CA 57.950 57.950 58.315 -0.365 RESID 6 (L): CB 42.041 42.041 41.334 0.707 RESID 6 (L): H 7.919 7.919 7.808 0.111 RESID 7 (E): N 119.203 119.203 120.321 -1.118 RESID 7 (E): HA 3.858 3.858 3.855 0.003 RESID 7 (E): CA 60.230 60.230 60.112 0.117 RESID 7 (E): CB 29.540 29.540 29.633 -0.093 RESID 7 (E): H 8.706 8.706 8.494 0.212 RESID 8 (E): N 120.194 120.194 118.591 1.603 RESID 8 (E): HA 4.195 4.195 4.064 0.131 RESID 8 (E): CA 59.170 59.170 58.886 0.284 RESID 8 (E): CB 29.460 29.460 29.141 0.319 RESID 8 (E): H 7.761 7.761 7.931 -0.170 RESID 9 (L): N 120.526 120.526 121.054 -0.528 RESID 9 (L): HA 4.164 4.164 4.058 0.106 RESID 9 (L): CA 58.120 58.120 57.900 0.220 RESID 9 (L): CB 41.788 41.788 41.899 -0.111 RESID 9 (L): H 7.913 7.913 7.619 0.294 RESID 10 (V): N 120.804 120.804 119.807 0.997 RESID 10 (V): HA 3.457 3.457 3.482 -0.025 RESID 10 (V): CA 67.030 67.030 66.711 0.319 RESID 10 (V): CB 32.047 32.047 31.011 1.036 RESID 10 (V): H 8.570 8.570 8.304 0.266 RESID 11 (K): N 123.175 123.175 120.308 2.867 RESID 11 (K): HA 4.044 4.044 3.920 0.124 RESID 11 (K): CA 59.870 59.870 59.867 0.003 RESID 11 (K): CB 32.392 32.392 32.177 0.215 RESID 11 (K): H 7.909 7.909 7.702 0.207 RESID 12 (L): N 120.772 120.772 116.501 4.271 RESID 12 (L): HA 4.106 4.106 4.663 -0.557 RESID 12 (L): CA 57.920 57.920 57.319 0.601 RESID 12 (L): CB 41.837 41.837 41.172 0.665 RESID 12 (L): H 8.436 8.436 7.786 0.650 RESID 13 (Q): N 121.677 121.677 120.391 1.286 RESID 13 (Q): HA 4.334 4.334 4.068 0.266 RESID 13 (Q): CA 57.400 57.400 59.300 -1.900 RESID 13 (Q): CB 26.520 26.520 28.169 -1.649 RESID 13 (Q): H 8.710 8.710 7.871 0.839 RESID 14 (G): N 109.543 109.543 107.609 1.934 RESID 14 (G): CA 47.563 47.563 47.111 0.452 RESID 14 (G): H 8.714 8.714 8.567 0.147 RESID 15 (E): N 123.144 123.144 121.598 1.546 RESID 15 (E): HA 4.148 4.148 3.937 0.211 RESID 15 (E): CA 58.970 58.970 59.358 -0.388 RESID 15 (E): CB 29.460 29.460 29.469 -0.009 RESID 15 (E): H 7.913 7.913 7.945 -0.032 RESID 16 (R): N 123.135 123.135 120.325 2.810 RESID 16 (R): HA 4.138 4.138 4.064 0.074 RESID 16 (R): CA 58.970 58.970 59.487 -0.517 RESID 16 (R): CB 29.400 29.400 30.237 -0.837 RESID 16 (R): H 8.104 8.104 7.673 0.431 RESID 17 (V): N 119.501 119.501 119.751 -0.250 RESID 17 (V): HA 3.413 3.413 3.494 -0.081 RESID 17 (V): CA 67.450 67.450 66.922 0.528 RESID 17 (V): CB 32.058 32.058 31.337 0.721 RESID 17 (V): H 8.192 8.192 8.121 0.071 RESID 18 (R): N 119.372 119.372 118.958 0.414 RESID 18 (R): HA 3.934 3.934 4.025 -0.091 RESID 18 (R): CA 60.060 60.060 59.677 0.383 RESID 18 (R): CB 30.272 30.272 29.784 0.488 RESID 18 (R): H 7.980 7.980 8.183 -0.203 RESID 19 (G): N 107.241 107.241 108.169 -0.928 RESID 19 (G): CA 47.362 47.362 47.057 0.305 RESID 19 (G): H 8.362 8.362 7.874 0.488 RESID 20 (L): N 122.627 122.627 119.181 3.446 RESID 20 (L): HA 4.049 4.049 4.397 -0.348 RESID 20 (L): CA 57.890 57.890 57.307 0.583 RESID 20 (L): CB 42.420 42.420 41.765 0.655 RESID 20 (L): H 8.049 8.049 8.160 -0.111 RESID 21 (K): N 118.255 118.255 121.115 -2.860 RESID 21 (K): HA 4.058 4.058 4.167 -0.109 RESID 21 (K): CA 60.010 60.010 59.662 0.348 RESID 21 (K): CB 32.594 32.594 32.190 0.404 RESID 21 (K): H 8.123 8.123 8.661 -0.538 RESID 22 (Q): N 121.183 121.183 117.533 3.650 RESID 22 (Q): HA 4.087 4.087 4.165 -0.078 RESID 22 (Q): CA 58.760 58.760 58.583 0.177 RESID 22 (Q): CB 28.600 28.600 29.017 -0.417 RESID 22 (Q): H 8.234 8.234 7.634 0.600 RESID 23 (Q): N 116.219 116.219 117.422 -1.203 RESID 23 (Q): HA 4.263 4.263 4.278 -0.015 RESID 23 (Q): CA 55.678 55.678 57.459 -1.781 RESID 23 (Q): CB 29.270 29.270 29.535 -0.265 RESID 23 (Q): H 7.820 7.820 7.788 0.032 RESID 24 (K): N 117.349 117.349 117.201 0.148 RESID 24 (K): HA 3.912 3.912 4.471 -0.559 RESID 24 (K): CA 57.030 57.030 55.148 1.882 RESID 24 (K): CB 28.850 28.850 33.105 -4.255 RESID 24 (K): H 7.884 7.884 8.179 -0.295 RESID 25 (A): N 119.909 119.909 122.874 -2.965 RESID 25 (A): HA 4.279 4.279 4.087 0.192 RESID 25 (A): CA 52.020 52.020 53.990 -1.970 RESID 25 (A): CB 21.320 21.320 17.535 3.785 RESID 25 (A): H 7.620 7.620 7.866 -0.246 RESID 26 (S): N 113.188 113.188 113.110 0.078 RESID 26 (S): HA 4.244 4.244 4.232 0.012 RESID 26 (S): CA 58.390 58.390 58.247 0.143 RESID 26 (S): CB 63.830 63.830 62.257 1.573 RESID 26 (S): H 8.228 8.228 8.311 -0.083 RESID 27 (A): N 127.550 127.550 122.294 5.256 RESID 27 (A): HA 3.984 3.984 3.922 0.062 RESID 27 (A): CA 55.582 55.582 55.058 0.524 RESID 27 (A): CB 18.770 18.770 18.848 -0.078 RESID 27 (A): H 8.769 8.769 8.256 0.513 RESID 28 (E): N 117.317 117.317 117.834 -0.517 RESID 28 (E): HA 4.074 4.074 4.322 -0.248 RESID 28 (E): CA 59.700 59.700 59.450 0.250 RESID 28 (E): CB 29.080 29.080 29.366 -0.286 RESID 28 (E): H 8.830 8.830 8.356 0.474 RESID 29 (L): N 122.971 122.971 120.842 2.129 RESID 29 (L): HA 4.311 4.311 4.342 -0.031 RESID 29 (L): CA 57.570 57.570 57.825 -0.255 RESID 29 (L): CB 41.605 41.605 41.738 -0.133 RESID 29 (L): H 7.401 7.401 7.929 -0.528 RESID 30 (I): N 118.784 118.784 119.976 -1.192 RESID 30 (I): HA 3.397 3.397 3.660 -0.263 RESID 30 (I): CA 66.310 66.310 63.431 2.879 RESID 30 (I): CB 37.823 37.823 36.208 1.615 RESID 30 (I): H 8.019 8.019 8.921 -0.902 RESID 31 (E): N 118.215 118.215 119.549 -1.334 RESID 31 (E): HA 3.968 3.968 3.950 0.018 RESID 31 (E): CA 59.840 59.840 59.648 0.192 RESID 31 (E): CB 29.440 29.440 29.045 0.395 RESID 31 (E): H 8.367 8.367 8.362 0.005 RESID 32 (E): N 120.284 120.284 119.511 0.773 RESID 32 (E): HA 4.154 4.154 4.068 0.086 RESID 32 (E): CA 59.380 59.380 59.050 0.330 RESID 32 (E): CB 29.840 29.840 29.141 0.699 RESID 32 (E): H 7.667 7.667 7.914 -0.247 RESID 33 (E): N 120.010 120.010 119.759 0.251 RESID 33 (E): HA 4.218 4.218 4.146 0.072 RESID 33 (E): CA 58.380 58.380 59.363 -0.983 RESID 33 (E): CB 28.180 28.180 29.893 -1.714 RESID 33 (E): H 8.156 8.156 8.456 -0.300 RESID 34 (V): N 125.322 125.322 117.016 8.306 RESID 34 (V): HA 3.642 3.642 3.714 -0.072 RESID 34 (V): CA 66.850 66.850 66.271 0.579 RESID 34 (V): CB 31.840 31.840 31.341 0.499 RESID 34 (V): H 9.243 9.243 8.394 0.849 RESID 35 (A): N 123.214 123.214 122.509 0.705 RESID 35 (A): HA 4.098 4.098 4.075 0.023 RESID 35 (A): CA 55.742 55.742 55.062 0.680 RESID 35 (A): CB 17.250 17.250 18.259 -1.009 RESID 35 (A): H 8.160 8.160 7.914 0.246 RESID 36 (K): N 117.979 117.979 119.751 -1.772 RESID 36 (K): HA 3.995 3.995 4.040 -0.045 RESID 36 (K): CA 59.800 59.800 59.493 0.307 RESID 36 (K): CB 32.862 32.862 32.377 0.485 RESID 36 (K): H 7.607 7.607 7.619 -0.012 RESID 37 (L): N 120.957 120.957 118.617 2.340 RESID 37 (L): HA 4.003 4.003 4.176 -0.173 RESID 37 (L): CA 58.510 58.510 58.324 0.186 RESID 37 (L): CB 42.030 42.030 41.083 0.947 RESID 37 (L): H 7.762 7.762 8.137 -0.375 RESID 38 (L): N 118.910 118.910 121.163 -2.253 RESID 38 (L): HA 3.976 3.976 3.929 0.047 RESID 38 (L): CA 58.270 58.270 58.508 -0.238 RESID 38 (L): CB 40.958 40.958 41.185 -0.227 RESID 38 (L): H 8.636 8.636 7.807 0.829 RESID 39 (K): N 120.804 120.804 118.579 2.225 RESID 39 (K): HA 4.080 4.080 3.998 0.082 RESID 39 (K): CA 59.451 59.451 59.123 0.327 RESID 39 (K): CB 32.658 32.658 32.125 0.533 RESID 39 (K): H 7.864 7.864 7.686 0.178 RESID 40 (L): N 120.940 120.940 120.740 0.200 RESID 40 (L): HA 4.110 4.110 3.943 0.167 RESID 40 (L): CA 57.940 57.940 58.277 -0.337 RESID 40 (L): CB 43.086 43.086 41.696 1.390 RESID 40 (L): H 7.831 7.831 7.968 -0.137 RESID 41 (K): N 117.563 117.563 118.784 -1.221 RESID 41 (K): HA 3.850 3.850 3.930 -0.080 RESID 41 (K): CA 60.080 60.080 59.515 0.565 RESID 41 (K): CB 32.503 32.503 31.836 0.667 RESID 41 (K): H 8.493 8.493 8.393 0.100 RESID 42 (A): N 121.396 121.396 121.488 -0.092 RESID 42 (A): HA 4.189 4.189 4.006 0.183 RESID 42 (A): CA 54.280 54.280 54.722 -0.442 RESID 42 (A): CB 17.900 17.900 18.230 -0.330 RESID 42 (A): H 7.918 7.918 7.700 0.218 RESID 43 (Q): N 116.883 116.883 117.592 -0.709 RESID 43 (Q): HA 4.136 4.136 4.064 0.072 RESID 43 (Q): CA 57.410 57.410 58.243 -0.833 RESID 43 (Q): CB 29.580 29.580 28.818 0.762 RESID 43 (Q): H 7.591 7.591 7.540 0.051 RESID 44 (L): N 119.828 119.828 117.808 2.020 RESID 44 (L): HA 4.208 4.208 4.100 0.108 RESID 44 (L): CA 56.077 56.077 56.923 -0.846 RESID 44 (L): CB 42.427 42.427 42.241 0.186 RESID 44 (L): H 7.574 7.574 7.642 -0.068 RESID 45 (G): N 106.906 106.906 104.785 2.121 RESID 45 (G): CA 44.524 44.524 43.216 1.308 RESID 45 (G): H 7.687 7.687 7.505 0.182 RESID 46 (P): HA 4.447 4.447 4.520 -0.073 RESID 46 (P): CA 63.110 63.110 63.345 -0.235 RESID 46 (P): CB 32.430 32.430 32.602 -0.172 RESID 47 (D): N 121.060 121.060 119.548 1.512 RESID 47 (D): HA 4.578 4.578 4.867 -0.289 RESID 47 (D): CA 54.482 54.482 54.561 -0.079 RESID 47 (D): CB 41.003 41.003 42.566 -1.563 RESID 47 (D): H 8.446 8.446 8.442 0.004 RESID 48 (E): N 123.347 123.347 122.965 0.382 RESID 48 (E): HA 4.244 4.244 4.463 -0.219 RESID 48 (E): CA 56.930 56.930 56.917 0.013 RESID 48 (E): CB 30.547 30.547 30.418 0.129 RESID 48 (E): H 8.577 8.577 8.650 -0.073 RESID 49 (S): N 116.751 116.751 115.156 1.595 RESID 49 (S): HA 4.349 4.349 4.250 0.099 RESID 49 (S): CA 59.380 59.380 60.318 -0.938 RESID 49 (S): CB 63.460 63.460 63.220 0.240 RESID 49 (S): H 8.399 8.399 8.157 0.242 RESID 50 (K): N 121.935 121.935 119.566 2.369 RESID 50 (K): HA 4.441 4.441 4.114 0.327 RESID 50 (K): CA 56.520 56.520 58.168 -1.648 RESID 50 (K): CB 30.455 30.455 32.826 -2.371 RESID 50 (K): H 8.058 8.058 7.973 0.085 RESID 51 (Q): N 122.155 122.155 118.306 3.849 RESID 51 (Q): HA 4.203 4.203 4.325 -0.122 RESID 51 (Q): CA 57.209 57.209 56.123 1.086 RESID 51 (Q): CB 30.788 30.788 28.120 2.668 RESID 51 (Q): H 8.273 8.273 7.966 0.307 RESID 52 (K): N 122.761 122.761 119.501 3.260 RESID 52 (K): HA 4.315 4.315 4.452 -0.137 RESID 52 (K): CA 56.480 56.480 56.624 -0.144 RESID 52 (K): CB 32.922 32.922 33.292 -0.370 RESID 52 (K): H 8.251 8.251 8.392 -0.141 RESID 53 (F): N 121.326 121.326 121.654 -0.328 RESID 53 (F): HA 4.644 4.644 4.647 -0.003 RESID 53 (F): CA 57.640 57.640 57.540 0.100 RESID 53 (F): CB 39.588 39.588 41.081 -1.493 RESID 53 (F): H 8.153 8.153 8.041 0.112 RESID 54 (V): N 122.941 122.941 125.218 -2.277 RESID 54 (V): HA 4.043 4.043 4.066 -0.023 RESID 54 (V): CA 61.980 61.980 61.666 0.314 RESID 54 (V): CB 33.181 33.181 32.304 0.877 RESID 54 (V): H 7.960 7.960 7.785 0.175 RESID 55 (L): N 126.751 126.751 123.177 3.574 RESID 55 (L): HA 4.313 4.313 4.164 0.149 RESID 55 (L): CA 55.060 55.060 56.824 -1.764 RESID 55 (L): CB 42.315 42.315 42.023 0.292 RESID 55 (L): H 8.226 8.226 8.231 -0.005 RESID 56 (K): N 123.614 123.614 118.281 5.333 RESID 56 (K): HA 4.372 4.372 4.415 -0.043 RESID 56 (K): CA 55.912 55.912 55.382 0.530 RESID 56 (K): CB 33.191 33.191 33.824 -0.633 RESID 56 (K): H 8.320 8.320 7.711 0.609 RESID 57 (T): N 115.794 115.794 120.159 -4.365 RESID 57 (T): HA 4.349 4.349 4.442 -0.093 RESID 57 (T): CA 58.960 58.960 60.370 -1.410 RESID 57 (T): CB 70.740 70.740 68.957 1.783 RESID 57 (T): H 7.892 7.892 8.195 -0.303 RESID 59 (K): N 121.755 121.755 122.561 -0.806 RESID 59 (K): HA 4.227 4.227 4.658 -0.431 RESID 59 (K): CA 56.520 56.520 55.503 1.017 RESID 59 (K): CB 33.094 33.094 34.427 -1.333 RESID 59 (K): H 8.300 8.300 8.159 0.141 RESID 60 (A): N 125.263 125.263 121.906 3.357 RESID 60 (A): HA 4.278 4.278 4.508 -0.230 RESID 60 (A): CA 52.864 52.864 52.307 0.556 RESID 60 (A): CB 18.980 18.980 18.752 0.228 RESID 60 (A): H 8.290 8.290 8.548 -0.258 RESID 61 (L): N 121.255 121.255 118.182 3.073 RESID 61 (L): HA 4.280 4.280 4.654 -0.374 RESID 61 (L): CA 55.585 55.585 54.775 0.810 RESID 61 (L): CB 42.245 42.245 43.034 -0.789 RESID 61 (L): H 8.144 8.144 7.428 0.716 RESID 62 (E): N 121.401 121.401 116.860 4.541 RESID 62 (E): HA 4.276 4.276 4.373 -0.097 RESID 62 (E): CA 56.930 56.930 56.372 0.558 RESID 62 (E): CB 30.235 30.235 30.467 -0.232 RESID 62 (E): H 8.266 8.266 8.593 -0.327 RESID 64 (K): N 120.575 120.575 124.276 -3.701 RESID 64 (K): HA 4.244 4.244 4.345 -0.101 RESID 64 (K): CA 56.085 56.085 57.038 -0.954 RESID 64 (K): CB 29.470 29.470 33.273 -3.803 RESID 64 (K): H 8.106 8.106 8.697 -0.591 RESID 65 (I): N 122.492 122.492 117.258 5.234 RESID 65 (I): HA 4.140 4.140 4.033 0.107 RESID 65 (I): CA 61.180 61.180 61.584 -0.404 RESID 65 (I): CB 38.550 38.550 39.204 -0.654 RESID 65 (I): H 8.135 8.135 7.781 0.354 RESID 66 (R): N 125.714 125.714 121.119 4.595 RESID 66 (R): HA 4.468 4.468 4.134 0.334 RESID 66 (R): CA 56.067 56.067 57.111 -1.044 RESID 66 (R): CB 31.026 31.026 29.771 1.255 RESID 66 (R): H 8.402 8.402 8.227 0.175 RESID 67 (T): N 115.622 115.622 114.606 1.016 RESID 67 (T): HA 4.445 4.445 4.265 0.180 RESID 67 (T): CA 61.650 61.650 62.850 -1.200 RESID 67 (T): CB 69.620 69.620 69.500 0.120 RESID 67 (T): H 8.281 8.281 8.254 0.027 RESID 68 (T): N 116.774 116.774 115.984 0.790 RESID 68 (T): HA 4.503 4.503 4.373 0.130 RESID 68 (T): CA 61.050 61.050 63.517 -2.467 RESID 68 (T): CB 69.210 69.210 69.475 -0.265 RESID 68 (T): H 8.076 8.076 8.594 -0.518 RESID 69 (E): N 124.048 124.048 121.530 2.518 RESID 69 (E): HA 4.376 4.376 4.457 -0.081 RESID 69 (E): CA 56.400 56.400 57.238 -0.838 RESID 69 (E): CB 30.618 30.618 30.512 0.106 RESID 69 (E): H 8.515 8.515 8.394 0.121 RESID 70 (T): N 118.988 118.988 112.594 6.394 RESID 70 (T): HA 3.741 3.741 4.609 -0.868 RESID 70 (T): CA 64.680 64.680 61.830 2.850 RESID 70 (T): CB 68.770 68.770 69.600 -0.830 RESID 70 (T): H 8.259 8.259 7.778 0.481 RESID 71 (Q): N 125.858 125.858 128.056 -2.198 RESID 71 (Q): HA 4.294 4.294 4.420 -0.126 RESID 71 (Q): CA 57.400 57.400 57.891 -0.491 RESID 71 (Q): CB 32.071 32.071 29.951 2.119 RESID 71 (Q): H 8.795 8.795 8.764 0.031 RESID 72 (V): N 113.505 113.505 109.582 3.923 RESID 72 (V): HA 4.898 4.898 5.312 -0.414 RESID 72 (V): CA 58.620 58.620 58.623 -0.003 RESID 72 (V): CB 35.404 35.404 35.434 -0.030 RESID 72 (V): H 7.325 7.325 7.403 -0.078 RESID 73 (L): N 128.725 128.725 119.661 9.064 RESID 73 (L): HA 5.092 5.092 4.782 0.310 RESID 73 (L): CA 52.740 52.740 53.944 -1.204 RESID 73 (L): CB 45.081 45.081 45.592 -0.511 RESID 73 (L): H 8.170 8.170 7.908 0.262 RESID 74 (V): N 127.634 127.634 118.467 9.167 RESID 74 (V): HA 4.766 4.766 5.006 -0.240 RESID 74 (V): CA 62.090 62.090 61.148 0.943 RESID 74 (V): CB 31.690 31.690 32.333 -0.642 RESID 74 (V): H 8.913 8.913 8.499 0.414 RESID 75 (A): N 132.602 132.602 129.135 3.467 RESID 75 (A): HA 4.807 4.807 4.691 0.116 RESID 75 (A): CA 50.900 50.900 50.871 0.029 RESID 75 (A): CB 23.920 23.920 22.430 1.490 RESID 75 (A): H 9.421 9.421 8.901 0.520 RESID 76 (S): N 111.274 111.274 114.748 -3.474 RESID 76 (S): HA 4.951 4.951 4.889 0.062 RESID 76 (S): CA 56.940 56.940 56.740 0.200 RESID 76 (S): CB 65.960 65.960 65.344 0.616 RESID 76 (S): H 8.106 8.106 8.208 -0.102 RESID 77 (A): N 125.393 125.393 128.849 -3.456 RESID 77 (A): HA 4.461 4.461 4.478 -0.017 RESID 77 (A): CA 52.754 52.754 53.483 -0.730 RESID 77 (A): CB 19.740 19.740 19.203 0.537 RESID 77 (A): H 9.004 9.004 8.896 0.108 RESID 78 (Q): N 116.290 116.290 118.940 -2.650 RESID 78 (Q): HA 4.443 4.443 4.082 0.361 RESID 78 (Q): CA 56.630 56.630 56.576 0.054 RESID 78 (Q): CB 30.553 30.553 28.532 2.021 RESID 78 (Q): H 7.985 7.985 8.378 -0.393 RESID 81 (L): HA 4.563 4.563 4.498 0.065 RESID 81 (L): CA 47.000 47.000 55.270 -8.270 RESID 81 (L): CB 41.021 41.021 43.630 -2.609 RESID 82 (L): HA 4.798 4.798 4.680 0.118 RESID 83 (E): HA 3.906 3.906 4.035 -0.129 RESID 85 (R): N 119.948 119.948 120.005 -0.057 RESID 85 (R): HA 3.871 3.871 4.059 -0.188 RESID 85 (R): CA 60.680 60.680 59.155 1.525 RESID 85 (R): CB 31.921 31.921 29.801 2.120 RESID 85 (R): H 8.229 8.229 7.851 0.378 RESID 86 (L): N 120.227 120.227 120.149 0.078 RESID 86 (L): HA 3.826 3.826 3.899 -0.073 RESID 86 (L): CA 58.190 58.190 57.986 0.204 RESID 86 (L): CB 41.588 41.588 41.602 -0.014 RESID 86 (L): H 8.459 8.459 8.685 -0.226 RESID 87 (K): N 120.470 120.470 119.741 0.729 RESID 87 (K): HA 4.021 4.021 4.036 -0.015 RESID 87 (K): CA 59.380 59.380 59.434 -0.054 RESID 87 (K): CB 32.898 32.898 32.365 0.533 RESID 87 (K): H 7.945 7.945 7.863 0.082 RESID 88 (L): N 119.799 119.799 120.785 -0.986 RESID 88 (L): HA 4.207 4.207 3.997 0.210 RESID 88 (L): CA 57.680 57.680 58.840 -1.160 RESID 88 (L): CB 41.225 41.225 41.941 -0.716 RESID 88 (L): H 7.547 7.547 7.794 -0.247 RESID 89 (V): N 118.828 118.828 118.433 0.395 RESID 89 (V): HA 3.318 3.318 3.592 -0.274 RESID 89 (V): CA 67.750 67.750 66.542 1.208 RESID 89 (V): CB 31.378 31.378 31.073 0.305 RESID 89 (V): H 8.347 8.347 8.612 -0.265 RESID 90 (S): N 114.835 114.835 116.208 -1.373 RESID 90 (S): HA 4.207 4.207 4.202 0.005 RESID 90 (S): CA 62.000 62.000 62.045 -0.045 RESID 90 (S): CB 62.770 62.770 62.871 -0.101 RESID 90 (S): H 7.942 7.942 7.860 0.082 RESID 91 (E): HA 4.043 4.043 4.088 -0.045 RESID 91 (E): CA 59.440 59.440 59.520 -0.080 RESID 91 (E): CB 30.234 30.234 29.423 0.811 RESID 92 (L): N 119.720 119.720 119.538 0.182 RESID 92 (L): HA 3.948 3.948 3.971 -0.023 RESID 92 (L): CA 58.120 58.120 57.901 0.219 RESID 92 (L): CB 40.576 40.576 41.541 -0.965 RESID 92 (L): H 8.379 8.379 8.116 0.263 RESID 93 (Q): N 120.938 120.938 119.594 1.344 RESID 93 (Q): HA 4.553 4.553 4.371 0.182 RESID 93 (Q): CA 59.050 59.050 58.945 0.105 RESID 93 (Q): CB 27.980 27.980 28.376 -0.396 RESID 93 (Q): H 8.751 8.751 8.523 0.228 RESID 94 (D): N 122.442 122.442 119.822 2.620 RESID 94 (D): HA 4.459 4.459 4.488 -0.029 RESID 94 (D): CA 57.100 57.100 56.414 0.686 RESID 94 (D): CB 40.261 40.261 41.188 -0.927 RESID 94 (D): H 8.470 8.470 8.044 0.426 RESID 95 (A): N 120.437 120.437 120.125 0.312 RESID 95 (A): HA 4.512 4.512 4.394 0.118 RESID 95 (A): CA 51.745 51.745 53.116 -1.371 RESID 95 (A): CB 20.020 20.020 19.797 0.223 RESID 95 (A): H 7.340 7.340 7.936 -0.596 RESID 96 (G): N 106.865 106.865 109.091 -2.226 RESID 96 (G): CA 45.290 45.290 44.851 0.439 RESID 96 (G): H 7.987 7.987 7.766 0.221 RESID 97 (I): N 122.489 122.489 117.839 4.650 RESID 97 (I): HA 4.254 4.254 4.233 0.021 RESID 97 (I): CA 58.650 58.650 59.548 -0.898 RESID 97 (I): CB 37.973 37.973 38.638 -0.665 RESID 97 (I): H 8.062 8.062 7.430 0.632 RESID 98 (K): N 127.459 127.459 124.206 3.253 RESID 98 (K): HA 4.507 4.507 4.393 0.114 RESID 98 (K): CA 55.921 55.921 54.904 1.017 RESID 98 (K): CB 31.434 31.434 32.373 -0.939 RESID 98 (K): H 8.574 8.574 8.274 0.300 RESID 99 (A): N 130.423 130.423 129.519 0.904 RESID 99 (A): HA 5.764 5.764 5.136 0.628 RESID 99 (A): CA 49.211 49.211 51.322 -2.111 RESID 99 (A): CB 24.870 24.870 20.250 4.620 RESID 99 (A): H 7.813 7.813 8.371 -0.558 RESID 100 (E): N 118.988 118.988 123.460 -4.472 RESID 100 (E): HA 4.835 4.835 4.735 0.100 RESID 100 (E): CA 54.706 54.706 54.993 -0.287 RESID 100 (E): CB 35.921 35.921 33.280 2.641 RESID 100 (E): H 8.226 8.226 8.556 -0.330 RESID 101 (L): N 120.024 120.024 120.155 -0.131 RESID 101 (L): HA 4.714 4.714 4.624 0.090 RESID 101 (L): CA 54.760 54.760 53.828 0.932 RESID 101 (L): CB 44.084 44.084 43.704 0.380 RESID 101 (L): H 8.478 8.478 8.196 0.282 RESID 102 (L): N 118.623 118.623 120.411 -1.788 RESID 102 (L): HA 4.034 4.034 4.389 -0.355 RESID 102 (L): CA 58.460 58.460 54.369 4.091 RESID 102 (L): CB 41.225 41.225 45.478 -4.253 RESID 102 (L): H 8.763 8.763 7.505 1.258 RESID 103 (Y): N 115.970 115.970 117.379 -1.409 RESID 103 (Y): HA 4.582 4.582 4.634 -0.052 RESID 103 (Y): CA 55.973 55.973 57.253 -1.280 RESID 103 (Y): CB 38.732 38.732 39.546 -0.814 RESID 103 (Y): H 7.378 7.378 8.361 -0.983 RESID 104 (K): N 120.577 120.577 120.256 0.321 RESID 104 (K): HA 4.139 4.139 4.288 -0.149 RESID 104 (K): CA 56.480 56.480 56.055 0.425 RESID 104 (K): CB 32.922 32.922 33.523 -0.601 RESID 104 (K): H 7.906 7.906 7.748 0.158 RESID 110 (L): HA 4.029 4.029 4.019 0.010 RESID 112 (Q): HA 3.999 3.999 4.025 -0.026 RESID 113 (L): N 120.147 120.147 119.690 0.457 RESID 113 (L): HA 3.983 3.983 4.228 -0.245 RESID 113 (L): CA 58.420 58.420 57.362 1.058 RESID 113 (L): CB 40.593 40.593 41.563 -0.971 RESID 113 (L): H 8.365 8.365 8.457 -0.092 RESID 114 (Q): N 119.995 119.995 118.309 1.686 RESID 114 (Q): HA 4.037 4.037 3.985 0.052 RESID 114 (Q): CA 58.970 58.970 59.412 -0.442 RESID 114 (Q): CB 28.190 28.190 28.605 -0.415 RESID 114 (Q): H 8.126 8.126 7.971 0.155 RESID 115 (Y): N 120.358 120.358 118.424 1.934 RESID 115 (Y): HA 4.295 4.295 4.255 0.040 RESID 115 (Y): CA 61.030 61.030 61.190 -0.160 RESID 115 (Y): CB 37.769 37.769 38.178 -0.409 RESID 115 (Y): H 7.819 7.819 8.119 -0.300 RESID 116 (C): N 116.264 116.264 118.954 -2.690 RESID 116 (C): HA 3.816 3.816 3.976 -0.160 RESID 116 (C): CA 64.230 64.230 63.010 1.220 RESID 116 (C): CB 27.320 27.320 27.379 -0.059 RESID 116 (C): H 7.710 7.710 8.040 -0.330 RESID 117 (E): N 119.526 119.526 118.909 0.617 RESID 117 (E): HA 3.848 3.848 4.148 -0.300 RESID 117 (E): CA 59.150 59.150 59.256 -0.106 RESID 117 (E): CB 29.700 29.700 29.667 0.033 RESID 117 (E): H 7.912 7.912 8.292 -0.380 RESID 118 (E): N 119.875 119.875 119.048 0.827 RESID 118 (E): HA 3.969 3.969 4.170 -0.201 RESID 118 (E): CA 58.780 58.780 58.264 0.516 RESID 118 (E): CB 29.810 29.810 29.523 0.287 RESID 118 (E): H 7.988 7.988 7.791 0.197 RESID 119 (A): N 119.118 119.118 119.260 -0.142 RESID 119 (A): HA 4.166 4.166 4.177 -0.011 RESID 119 (A): CA 52.654 52.654 53.826 -1.172 RESID 119 (A): CB 19.080 19.080 19.771 -0.691 RESID 119 (A): H 8.137 8.137 7.451 0.686 RESID 120 (G): N 106.604 106.604 104.891 1.713 RESID 120 (G): CA 46.377 46.377 44.145 2.232 RESID 120 (G): H 7.550 7.550 7.848 -0.298 RESID 121 (I): N 124.026 124.026 110.651 13.375 RESID 121 (I): HA 4.011 4.011 4.451 -0.440 RESID 121 (I): CA 63.050 63.050 62.066 0.984 RESID 121 (I): CB 40.051 40.051 36.530 3.521 RESID 121 (I): H 7.918 7.918 8.326 -0.408 RESID 123 (L): N 119.541 119.541 115.991 3.550 RESID 123 (L): HA 5.503 5.503 5.214 0.289 RESID 123 (L): CA 53.686 53.686 53.252 0.434 RESID 123 (L): CB 47.057 47.057 46.301 0.756 RESID 123 (L): H 6.973 6.973 7.837 -0.864 RESID 124 (V): N 119.580 119.580 120.861 -1.281 RESID 124 (V): HA 5.036 5.036 4.664 0.372 RESID 124 (V): CA 59.580 59.580 61.810 -2.230 RESID 124 (V): CB 35.257 35.257 35.847 -0.590 RESID 124 (V): H 8.823 8.823 8.419 0.404 RESID 125 (A): N 130.810 130.810 130.932 -0.122 RESID 125 (A): HA 5.156 5.156 4.963 0.193 RESID 125 (A): CA 49.195 49.195 50.640 -1.445 RESID 125 (A): CB 20.060 20.060 19.976 0.084 RESID 125 (A): H 9.083 9.083 8.990 0.093 RESID 126 (I): N 124.925 124.925 126.420 -1.495 RESID 126 (I): HA 4.503 4.503 5.207 -0.704 RESID 126 (I): CA 60.960 60.960 60.096 0.864 RESID 126 (I): CB 39.805 39.805 40.841 -1.036 RESID 126 (I): H 9.564 9.564 8.479 1.085 RESID 127 (I): HA 4.643 4.643 4.668 -0.025 RESID 127 (I): CA 59.440 59.440 58.947 0.493 RESID 127 (I): CB 41.002 41.002 40.879 0.123 RESID 129 (E): N 121.547 121.547 116.126 5.421 RESID 129 (E): HA 3.948 3.948 4.315 -0.367 RESID 129 (E): CA 60.400 60.400 57.512 2.888 RESID 129 (E): CB 30.302 30.302 29.679 0.623 RESID 129 (E): H 9.035 9.035 8.412 0.623 RESID 130 (Q): N 120.221 120.221 119.952 0.269 RESID 130 (Q): HA 3.877 3.877 4.109 -0.232 RESID 130 (Q): CA 58.420 58.420 59.567 -1.147 RESID 130 (Q): CB 28.400 28.400 28.636 -0.236 RESID 130 (Q): H 8.914 8.914 8.522 0.392 RESID 131 (E): N 120.680 120.680 119.264 1.416 RESID 131 (E): HA 3.939 3.939 4.239 -0.300 RESID 131 (E): CA 61.210 61.210 58.617 2.593 RESID 131 (E): CB 28.170 28.170 28.937 -0.767 RESID 131 (E): H 8.871 8.871 8.556 0.315 RESID 132 (L): N 118.303 118.303 121.227 -2.924 RESID 132 (L): HA 4.362 4.362 4.350 0.012 RESID 132 (L): CA 56.116 56.116 58.100 -1.984 RESID 132 (L): CB 41.823 41.823 41.628 0.195 RESID 132 (L): H 8.152 8.152 7.912 0.240 RESID 133 (K): N 120.924 120.924 117.066 3.858 RESID 133 (K): HA 4.081 4.081 4.187 -0.106 RESID 133 (K): CA 59.580 59.580 58.291 1.289 RESID 133 (K): CB 32.472 32.472 32.892 -0.420 RESID 133 (K): H 7.631 7.631 7.701 -0.070 RESID 134 (D): N 118.256 118.256 117.490 0.766 RESID 134 (D): HA 4.669 4.669 4.593 0.076 RESID 134 (D): CA 55.151 55.151 55.953 -0.802 RESID 134 (D): CB 41.381 41.381 41.879 -0.498 RESID 134 (D): H 7.985 7.985 7.969 0.016 RESID 135 (G): N 109.383 109.383 106.448 2.935 RESID 135 (G): CA 46.563 46.563 45.289 1.274 RESID 135 (G): H 8.019 8.019 8.022 -0.003 RESID 136 (V): N 117.112 117.112 119.716 -2.604 RESID 136 (V): HA 4.903 4.903 4.352 0.551 RESID 136 (V): CA 59.950 59.950 60.849 -0.899 RESID 136 (V): CB 35.885 35.885 35.363 0.522 RESID 136 (V): H 8.229 8.229 8.098 0.131 RESID 137 (I): N 121.971 121.971 122.515 -0.544 RESID 137 (I): HA 4.174 4.174 4.461 -0.287 RESID 137 (I): CA 58.560 58.560 58.948 -0.388 RESID 137 (I): CB 40.789 40.789 40.054 0.735 RESID 137 (I): H 8.975 8.975 8.928 0.047 RESID 138 (K): N 126.613 126.613 121.908 4.705 RESID 138 (K): HA 4.924 4.924 4.872 0.052 RESID 138 (K): CA 55.715 55.715 55.189 0.526 RESID 138 (K): CB 33.217 33.217 36.738 -3.521 RESID 138 (K): H 7.726 7.726 8.397 -0.671 RESID 139 (L): N 129.177 129.177 122.251 6.926 RESID 139 (L): HA 5.203 5.203 4.849 0.354 RESID 139 (L): CA 53.290 53.290 53.131 0.159 RESID 139 (L): CB 44.760 44.760 47.146 -2.386 RESID 139 (L): H 9.404 9.404 9.085 0.319 RESID 140 (R): N 128.243 128.243 121.751 6.492 RESID 140 (R): HA 5.262 5.262 4.809 0.453 RESID 140 (R): CA 53.685 53.685 55.365 -1.680 RESID 140 (R): CB 27.990 27.990 32.276 -4.286 RESID 140 (R): H 9.540 9.540 8.752 0.788 RESID 142 (V): N 129.670 129.670 121.728 7.942 RESID 142 (V): HA 3.547 3.547 3.757 -0.210 RESID 142 (V): CA 65.950 65.950 65.126 0.824 RESID 142 (V): CB 32.688 32.688 30.575 2.113 RESID 142 (V): H 8.336 8.336 7.956 0.380 RESID 143 (T): N 111.061 111.061 113.658 -2.597 RESID 143 (T): HA 4.157 4.157 4.222 -0.065 RESID 143 (T): CA 69.400 69.400 64.424 4.976 RESID 143 (T): CB 70.020 70.020 68.745 1.275 RESID 143 (T): H 8.248 8.248 7.767 0.481 RESID 144 (S): N 115.158 115.158 116.264 -1.106 RESID 144 (S): HA 4.514 4.514 4.412 0.102 RESID 144 (S): CA 58.370 58.370 60.642 -2.272 RESID 144 (S): CB 64.500 64.500 63.662 0.838 RESID 144 (S): H 7.812 7.812 8.162 -0.350 RESID 145 (R): N 116.527 116.527 119.214 -2.687 RESID 145 (R): HA 3.826 3.826 4.610 -0.784 RESID 145 (R): CA 58.300 58.300 56.525 1.775 RESID 145 (R): CB 28.200 28.200 32.400 -4.199 RESID 145 (R): H 7.836 7.836 8.027 -0.191 RESID 146 (E): N 119.889 119.889 116.037 3.852 RESID 146 (E): HA 4.269 4.269 4.339 -0.070 RESID 146 (E): CA 56.930 56.930 57.234 -0.304 RESID 146 (E): CB 31.638 31.638 31.062 0.576 RESID 146 (E): H 7.675 7.675 8.304 -0.629 RESID 147 (E): N 124.286 124.286 120.059 4.227 RESID 147 (E): HA 5.319 5.319 5.110 0.209 RESID 147 (E): CA 54.935 54.935 54.701 0.234 RESID 147 (E): CB 33.740 33.740 33.182 0.558 RESID 147 (E): H 8.602 8.602 8.116 0.486 RESID 148 (V): N 120.587 120.587 120.013 0.574 RESID 148 (V): HA 4.534 4.534 4.316 0.218 RESID 148 (V): CA 59.660 59.660 60.297 -0.638 RESID 148 (V): CB 35.690 35.690 36.052 -0.362 RESID 148 (V): H 8.536 8.536 8.878 -0.342 RESID 149 (D): N 125.031 125.031 125.342 -0.311 RESID 149 (D): HA 5.154 5.154 5.010 0.144 RESID 149 (D): CA 53.913 53.913 53.756 0.157 RESID 149 (D): CB 40.781 40.781 42.836 -2.055 RESID 149 (D): H 8.411 8.411 8.265 0.146 RESID 150 (V): N 123.264 123.264 118.084 5.180 RESID 150 (V): HA 4.400 4.400 4.641 -0.241 RESID 150 (V): CA 59.640 59.640 59.850 -0.210 RESID 150 (V): CB 35.025 35.025 35.172 -0.147 RESID 150 (V): H 9.061 9.061 8.621 0.440 RESID 151 (R): N 125.112 125.112 119.502 5.610 RESID 151 (R): HA 4.408 4.408 4.612 -0.204 RESID 151 (R): CA 57.110 57.110 55.095 2.015 RESID 151 (R): CB 29.890 29.890 30.300 -0.410 RESID 151 (R): H 9.048 9.048 8.736 0.312 RESID 152 (R): N 124.828 124.828 117.966 6.862 RESID 152 (R): HA 3.666 3.666 3.882 -0.216 RESID 152 (R): CA 60.030 60.030 59.362 0.668 RESID 152 (R): CB 30.010 30.010 28.351 1.659 RESID 152 (R): H 8.582 8.582 8.726 -0.144 RESID 153 (E): N 116.730 116.730 118.732 -2.002 RESID 153 (E): HA 4.200 4.200 4.287 -0.087 RESID 153 (E): CA 58.970 58.970 58.906 0.064 RESID 153 (E): CB 28.580 28.580 29.367 -0.787 RESID 153 (E): H 9.924 9.924 8.365 1.559 RESID 154 (D): N 119.318 119.318 118.451 0.867 RESID 154 (D): HA 5.018 5.018 4.472 0.546 RESID 154 (D): CA 54.392 54.392 57.505 -3.113 RESID 154 (D): CB 42.290 42.290 40.422 1.868 RESID 154 (D): H 7.758 7.758 8.654 -0.896 RESID 155 (L): N 121.863 121.863 117.720 4.143 RESID 155 (L): HA 3.815 3.815 4.282 -0.467 RESID 155 (L): CA 59.170 59.170 57.770 1.400 RESID 155 (L): CB 42.628 42.628 41.515 1.113 RESID 155 (L): H 7.315 7.315 7.747 -0.432 RESID 156 (V): N 118.555 118.555 120.530 -1.975 RESID 156 (V): HA 3.255 3.255 3.518 -0.263 RESID 156 (V): CA 67.660 67.660 67.228 0.432 RESID 156 (V): CB 31.230 31.230 31.391 -0.161 RESID 156 (V): H 8.490 8.490 7.757 0.733 RESID 157 (E): N 118.568 118.568 119.518 -0.950 RESID 157 (E): HA 3.910 3.910 4.011 -0.101 RESID 157 (E): CA 59.420 59.420 59.716 -0.296 RESID 157 (E): H 8.138 8.138 7.898 0.240 RESID 158 (E): N 118.484 118.484 120.045 -1.561 RESID 158 (E): HA 4.140 4.140 4.076 0.064 RESID 158 (E): CA 57.290 57.290 59.406 -2.116 RESID 158 (E): CB 29.474 29.474 29.845 -0.371 RESID 158 (E): H 8.138 8.138 7.731 0.407 RESID 159 (I): N 119.508 119.508 117.302 2.206 RESID 159 (I): HA 3.428 3.428 3.723 -0.295 RESID 159 (I): CA 65.890 65.890 65.278 0.611 RESID 159 (I): CB 30.000 30.000 37.544 -7.544 RESID 159 (I): H 8.482 8.482 8.616 -0.134 RESID 160 (K): N 121.513 121.513 120.682 0.831 RESID 160 (K): HA 3.778 3.778 4.206 -0.428 RESID 160 (K): CA 60.850 60.850 58.388 2.462 RESID 160 (K): CB 32.250 32.250 32.056 0.194 RESID 160 (K): H 8.424 8.424 7.823 0.601 RESID 161 (R): N 118.966 118.966 117.971 0.995 RESID 161 (R): HA 4.069 4.069 4.082 -0.013 RESID 161 (R): CA 59.330 59.330 58.516 0.814 RESID 161 (R): CB 30.892 30.892 30.290 0.602 RESID 161 (R): H 8.248 8.248 8.232 0.016 RESID 162 (R): N 117.033 117.033 117.331 -0.298 RESID 162 (R): HA 4.242 4.242 4.136 0.106 RESID 162 (R): CA 58.058 58.058 58.574 -0.516 RESID 162 (R): CB 31.790 31.790 30.704 1.086 RESID 162 (R): H 7.811 7.811 8.224 -0.413 RESID 163 (T): N 108.588 108.588 111.858 -3.270 RESID 163 (T): HA 4.549 4.549 4.204 0.345 RESID 163 (T): CA 61.820 61.820 64.437 -2.617 RESID 163 (T): CB 70.020 70.020 69.087 0.933 RESID 163 (T): H 7.831 7.831 7.775 0.056 RESID 164 (G): N 110.640 110.640 109.892 0.748 RESID 164 (G): CA 45.713 45.713 44.126 1.587 RESID 164 (G): H 7.847 7.847 7.554 0.293 RESID 165 (Q): N 120.993 120.993 121.085 -0.092 RESID 165 (Q): HA 3.942 3.942 4.618 -0.676 RESID 165 (Q): CA 56.077 56.077 52.993 3.084 RESID 165 (Q): CB 29.569 29.569 29.554 0.015 RESID 165 (Q): H 8.141 8.141 8.396 -0.255 RESID 167 (L): N 122.540 122.540 115.824 6.716 RESID 167 (L): H 8.370 8.370 7.508 0.862 RESID 168 (S): N 116.635 116.635 117.316 -0.681 RESID 168 (S): H 8.269 8.269 8.368 -0.099 RESID 169 (I): N 122.767 122.767 127.598 -4.831 RESID 169 (I): H 8.165 8.165 8.621 -0.456 N HA C CA CB H RESID 3 (R): 0.724 -0.050 ----- 0.240 0.195 -0.200 RESID 4 (A): 0.499 0.046 ----- 0.149 -0.194 -0.425 RESID 5 (A): -0.829 -0.076 ----- 0.038 -0.016 -0.271 RESID 6 (L): 3.833 0.210 ----- -0.365 0.707 0.111 RESID 7 (E): -1.118 0.003 ----- 0.117 -0.093 0.212 RESID 8 (E): 1.603 0.131 ----- 0.284 0.319 -0.170 RESID 9 (L): -0.528 0.106 ----- 0.220 -0.111 0.294 RESID 10 (V): 0.997 -0.025 ----- 0.319 1.036 0.266 RESID 11 (K): 2.867 0.124 ----- 0.003 0.215 0.207 RESID 12 (L): 4.271 -0.557 ----- 0.601 0.665 0.650 RESID 13 (Q): 1.286 0.266 ----- -1.900 -1.649 0.839 RESID 14 (G): 1.934 ----- ----- 0.452 ----- 0.147 RESID 15 (E): 1.546 0.211 ----- -0.388 -0.009 -0.032 RESID 16 (R): 2.810 0.074 ----- -0.517 -0.837 0.431 RESID 17 (V): -0.250 -0.081 ----- 0.528 0.721 0.071 RESID 18 (R): 0.414 -0.091 ----- 0.383 0.488 -0.203 RESID 19 (G): -0.928 ----- ----- 0.305 ----- 0.488 RESID 20 (L): 3.446 -0.348 ----- 0.583 0.655 -0.111 RESID 21 (K): -2.860 -0.109 ----- 0.348 0.404 -0.538 RESID 22 (Q): 3.650 -0.078 ----- 0.177 -0.417 0.600 RESID 23 (Q): -1.203 -0.015 ----- -1.781 -0.265 0.032 RESID 24 (K): 0.148 -0.559 ----- 1.882 -4.255 -0.295 RESID 25 (A): -2.965 0.192 ----- -1.970 3.785 -0.246 RESID 26 (S): 0.078 0.012 ----- 0.143 1.573 -0.083 RESID 27 (A): 5.256 0.062 ----- 0.524 -0.078 0.513 RESID 28 (E): -0.517 -0.248 ----- 0.250 -0.286 0.474 RESID 29 (L): 2.129 -0.031 ----- -0.255 -0.133 -0.528 RESID 30 (I): -1.192 -0.263 ----- 2.879 1.615 -0.902 RESID 31 (E): -1.334 0.018 ----- 0.192 0.395 0.005 RESID 32 (E): 0.773 0.086 ----- 0.330 0.699 -0.247 RESID 33 (E): 0.251 0.072 ----- -0.983 -1.714 -0.300 RESID 34 (V): 8.306 -0.072 ----- 0.579 0.499 0.849 RESID 35 (A): 0.705 0.023 ----- 0.680 -1.009 0.246 RESID 36 (K): -1.772 -0.045 ----- 0.307 0.485 -0.012 RESID 37 (L): 2.340 -0.173 ----- 0.186 0.947 -0.375 RESID 38 (L): -2.253 0.047 ----- -0.238 -0.227 0.829 RESID 39 (K): 2.225 0.082 ----- 0.327 0.533 0.178 RESID 40 (L): 0.200 0.167 ----- -0.337 1.390 -0.137 RESID 41 (K): -1.221 -0.080 ----- 0.565 0.667 0.100 RESID 42 (A): -0.092 0.183 ----- -0.442 -0.330 0.218 RESID 43 (Q): -0.709 0.072 ----- -0.833 0.762 0.051 RESID 44 (L): 2.020 0.108 ----- -0.846 0.186 -0.068 RESID 45 (G): 2.121 ----- ----- 1.308 ----- 0.182 RESID 46 (P): ----- -0.073 ----- -0.235 -0.172 ----- RESID 47 (D): 1.512 -0.289 ----- -0.079 -1.563 0.004 RESID 48 (E): 0.382 -0.219 ----- 0.013 0.129 -0.073 RESID 49 (S): 1.595 0.099 ----- -0.938 0.240 0.242 RESID 50 (K): 2.369 0.327 ----- -1.648 -2.371 0.085 RESID 51 (Q): 3.849 -0.122 ----- 1.086 2.668 0.307 RESID 52 (K): 3.260 -0.137 ----- -0.144 -0.370 -0.141 RESID 53 (F): -0.328 -0.003 ----- 0.100 -1.493 0.112 RESID 54 (V): -2.277 -0.023 ----- 0.314 0.877 0.175 RESID 55 (L): 3.574 0.149 ----- -1.764 0.292 -0.005 RESID 56 (K): 5.333 -0.043 ----- 0.530 -0.633 0.609 RESID 57 (T): -4.365 -0.093 ----- -1.410 1.783 -0.303 RESID 59 (K): -0.806 -0.431 ----- 1.017 -1.333 0.141 RESID 60 (A): 3.357 -0.230 ----- 0.556 0.228 -0.258 RESID 61 (L): 3.073 -0.374 ----- 0.810 -0.789 0.716 RESID 62 (E): 4.541 -0.097 ----- 0.558 -0.232 -0.327 RESID 64 (K): -3.701 -0.101 ----- -0.954 -3.803 -0.591 RESID 65 (I): 5.234 0.107 ----- -0.404 -0.654 0.354 RESID 66 (R): 4.595 0.334 ----- -1.044 1.255 0.175 RESID 67 (T): 1.016 0.180 ----- -1.200 0.120 0.027 RESID 68 (T): 0.790 0.130 ----- -2.467 -0.265 -0.518 RESID 69 (E): 2.518 -0.081 ----- -0.838 0.106 0.121 RESID 70 (T): 6.394 -0.868 ----- 2.850 -0.830 0.481 RESID 71 (Q): -2.198 -0.126 ----- -0.491 2.119 0.031 RESID 72 (V): 3.923 -0.414 ----- -0.003 -0.030 -0.078 RESID 73 (L): 9.064 0.310 ----- -1.204 -0.511 0.262 RESID 74 (V): 9.167 -0.240 ----- 0.943 -0.642 0.414 RESID 75 (A): 3.467 0.116 ----- 0.029 1.490 0.520 RESID 76 (S): -3.474 0.062 ----- 0.200 0.616 -0.102 RESID 77 (A): -3.456 -0.017 ----- -0.730 0.537 0.108 RESID 78 (Q): -2.650 0.361 ----- 0.054 2.021 -0.393 RESID 81 (L): ----- 0.065 ----- -8.270 -2.609 ----- RESID 82 (L): ----- 0.118 ----- ----- ----- ----- RESID 83 (E): ----- -0.129 ----- ----- ----- ----- RESID 85 (R): -0.057 -0.188 ----- 1.525 2.120 0.378 RESID 86 (L): 0.078 -0.073 ----- 0.204 -0.014 -0.226 RESID 87 (K): 0.729 -0.015 ----- -0.054 0.533 0.082 RESID 88 (L): -0.986 0.210 ----- -1.160 -0.716 -0.247 RESID 89 (V): 0.395 -0.274 ----- 1.208 0.305 -0.265 RESID 90 (S): -1.373 0.005 ----- -0.045 -0.101 0.082 RESID 91 (E): ----- -0.045 ----- -0.080 0.811 ----- RESID 92 (L): 0.182 -0.023 ----- 0.219 -0.965 0.263 RESID 93 (Q): 1.344 0.182 ----- 0.105 -0.396 0.228 RESID 94 (D): 2.620 -0.029 ----- 0.686 -0.927 0.426 RESID 95 (A): 0.312 0.118 ----- -1.371 0.223 -0.596 RESID 96 (G): -2.226 ----- ----- 0.439 ----- 0.221 RESID 97 (I): 4.650 0.021 ----- -0.898 -0.665 0.632 RESID 98 (K): 3.253 0.114 ----- 1.017 -0.939 0.300 RESID 99 (A): 0.904 0.628 ----- -2.111 4.620 -0.558 RESID 100 (E): -4.472 0.100 ----- -0.287 2.641 -0.330 RESID 101 (L): -0.131 0.090 ----- 0.932 0.380 0.282 RESID 102 (L): -1.788 -0.355 ----- 4.091 -4.253 1.258 RESID 103 (Y): -1.409 -0.052 ----- -1.280 -0.814 -0.983 RESID 104 (K): 0.321 -0.149 ----- 0.425 -0.601 0.158 RESID 110 (L): ----- 0.010 ----- ----- ----- ----- RESID 112 (Q): ----- -0.026 ----- ----- ----- ----- RESID 113 (L): 0.457 -0.245 ----- 1.058 -0.971 -0.092 RESID 114 (Q): 1.686 0.052 ----- -0.442 -0.415 0.155 RESID 115 (Y): 1.934 0.040 ----- -0.160 -0.409 -0.300 RESID 116 (C): -2.690 -0.160 ----- 1.220 -0.059 -0.330 RESID 117 (E): 0.617 -0.300 ----- -0.106 0.033 -0.380 RESID 118 (E): 0.827 -0.201 ----- 0.516 0.287 0.197 RESID 119 (A): -0.142 -0.011 ----- -1.172 -0.691 0.686 RESID 120 (G): 1.713 ----- ----- 2.232 ----- -0.298 RESID 121 (I): 13.375 -0.440 ----- 0.984 3.521 -0.408 RESID 123 (L): 3.550 0.289 ----- 0.434 0.756 -0.864 RESID 124 (V): -1.281 0.372 ----- -2.230 -0.590 0.404 RESID 125 (A): -0.122 0.193 ----- -1.445 0.084 0.093 RESID 126 (I): -1.495 -0.704 ----- 0.864 -1.036 1.085 RESID 127 (I): ----- -0.025 ----- 0.493 0.123 ----- RESID 129 (E): 5.421 -0.367 ----- 2.888 0.623 0.623 RESID 130 (Q): 0.269 -0.232 ----- -1.147 -0.236 0.392 RESID 131 (E): 1.416 -0.300 ----- 2.593 -0.767 0.315 RESID 132 (L): -2.924 0.012 ----- -1.984 0.195 0.240 RESID 133 (K): 3.858 -0.106 ----- 1.289 -0.420 -0.070 RESID 134 (D): 0.766 0.076 ----- -0.802 -0.498 0.016 RESID 135 (G): 2.935 ----- ----- 1.274 ----- -0.003 RESID 136 (V): -2.604 0.551 ----- -0.899 0.522 0.131 RESID 137 (I): -0.544 -0.287 ----- -0.388 0.735 0.047 RESID 138 (K): 4.705 0.052 ----- 0.526 -3.521 -0.671 RESID 139 (L): 6.926 0.354 ----- 0.159 -2.386 0.319 RESID 140 (R): 6.492 0.453 ----- -1.680 -4.286 0.788 RESID 142 (V): 7.942 -0.210 ----- 0.824 2.113 0.380 RESID 143 (T): -2.597 -0.065 ----- 4.976 1.275 0.481 RESID 144 (S): -1.106 0.102 ----- -2.272 0.838 -0.350 RESID 145 (R): -2.687 -0.784 ----- 1.775 -4.199 -0.191 RESID 146 (E): 3.852 -0.070 ----- -0.304 0.576 -0.629 RESID 147 (E): 4.227 0.209 ----- 0.234 0.558 0.486 RESID 148 (V): 0.574 0.218 ----- -0.638 -0.362 -0.342 RESID 149 (D): -0.311 0.144 ----- 0.157 -2.055 0.146 RESID 150 (V): 5.180 -0.241 ----- -0.210 -0.147 0.440 RESID 151 (R): 5.610 -0.204 ----- 2.015 -0.410 0.312 RESID 152 (R): 6.862 -0.216 ----- 0.668 1.659 -0.144 RESID 153 (E): -2.002 -0.087 ----- 0.064 -0.787 1.559 RESID 154 (D): 0.867 0.546 ----- -3.113 1.868 -0.896 RESID 155 (L): 4.143 -0.467 ----- 1.400 1.113 -0.432 RESID 156 (V): -1.975 -0.263 ----- 0.432 -0.161 0.733 RESID 157 (E): -0.950 -0.101 ----- -0.296 ----- 0.240 RESID 158 (E): -1.561 0.064 ----- -2.116 -0.371 0.407 RESID 159 (I): 2.206 -0.295 ----- 0.611 -7.544 -0.134 RESID 160 (K): 0.831 -0.428 ----- 2.462 0.194 0.601 RESID 161 (R): 0.995 -0.013 ----- 0.814 0.602 0.016 RESID 162 (R): -0.298 0.106 ----- -0.516 1.086 -0.413 RESID 163 (T): -3.270 0.345 ----- -2.617 0.933 0.056 RESID 164 (G): 0.748 ----- ----- 1.587 ----- 0.293 RESID 165 (Q): -0.092 -0.676 ----- 3.084 0.015 -0.255 RESID 167 (L): 6.716 ----- ----- ----- ----- 0.862 RESID 168 (S): -0.681 ----- ----- ----- ----- -0.099 RESID 169 (I): -4.831 ----- ----- ----- ----- -0.456 DATA CS_STAT_INFO N RMS: 3.251 ppm Count: 145 Average Difference: -1.161 +/- 3.047 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 157 Average Difference: 0.042 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.439 ppm Count: 146 Average Difference: -0.058 +/- 1.443 ppm DATA CS_STAT_INFO CB RMS: 1.535 ppm Count: 138 Average Difference: 0.063 +/- 1.539 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 145 Average Difference: -0.074 +/- 0.425 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.329 120.329 121.465 -1.136 RESID 2 (E): HA 4.142 4.142 4.438 -0.296 RESID 2 (E): CA 59.070 59.070 56.373 2.697 RESID 2 (E): CB 29.500 29.500 31.048 -1.548 RESID 2 (E): H 8.498 8.498 8.539 -0.041 RESID 3 (R): N 121.547 121.547 121.468 0.079 RESID 3 (R): HA 4.024 4.024 4.109 -0.085 RESID 3 (R): CA 59.240 59.240 58.944 0.296 RESID 3 (R): CB 29.950 29.950 29.999 -0.049 RESID 3 (R): H 8.238 8.238 8.489 -0.251 RESID 4 (A): N 121.449 121.449 122.188 -0.739 RESID 4 (A): HA 4.203 4.203 4.041 0.162 RESID 4 (A): CA 55.039 55.039 55.218 -0.179 RESID 4 (A): CB 17.910 17.910 17.929 -0.019 RESID 4 (A): H 8.068 8.068 8.419 -0.351 RESID 5 (A): N 121.000 121.000 120.365 0.635 RESID 5 (A): HA 4.218 4.218 4.171 0.047 RESID 5 (A): CA 54.743 54.743 54.541 0.202 RESID 5 (A): CB 18.410 18.410 18.134 0.276 RESID 5 (A): H 7.831 7.831 8.227 -0.396 RESID 6 (L): N 121.402 121.402 120.211 1.191 RESID 6 (L): HA 4.161 4.161 3.918 0.243 RESID 6 (L): CA 57.950 57.950 58.172 -0.223 RESID 6 (L): CB 42.041 42.041 41.741 0.300 RESID 6 (L): H 7.919 7.919 8.052 -0.133 RESID 7 (E): N 119.203 119.203 118.347 0.856 RESID 7 (E): HA 3.858 3.858 3.853 0.005 RESID 7 (E): CA 60.230 60.230 59.858 0.372 RESID 7 (E): CB 29.540 29.540 29.301 0.239 RESID 7 (E): H 8.706 8.706 8.586 0.120 RESID 8 (E): N 120.194 120.194 119.697 0.497 RESID 8 (E): HA 4.195 4.195 4.110 0.085 RESID 8 (E): CA 59.170 59.170 58.744 0.426 RESID 8 (E): CB 29.460 29.460 29.266 0.194 RESID 8 (E): H 7.761 7.761 7.803 -0.042 RESID 9 (L): N 120.526 120.526 120.107 0.419 RESID 9 (L): HA 4.164 4.164 4.065 0.099 RESID 9 (L): CA 58.120 58.120 58.200 -0.080 RESID 9 (L): CB 41.788 41.788 41.804 -0.016 RESID 9 (L): H 7.913 7.913 8.112 -0.199 RESID 10 (V): N 120.804 120.804 119.675 1.129 RESID 10 (V): HA 3.457 3.457 3.476 -0.019 RESID 10 (V): CA 67.030 67.030 67.058 -0.028 RESID 10 (V): CB 32.047 32.047 31.143 0.904 RESID 10 (V): H 8.570 8.570 7.946 0.624 RESID 11 (K): N 123.175 123.175 120.471 2.704 RESID 11 (K): HA 4.044 4.044 3.962 0.082 RESID 11 (K): CA 59.870 59.870 60.035 -0.165 RESID 11 (K): CB 32.392 32.392 32.303 0.089 RESID 11 (K): H 7.909 7.909 7.617 0.292 RESID 12 (L): N 120.772 120.772 117.354 3.418 RESID 12 (L): HA 4.106 4.106 4.095 0.011 RESID 12 (L): CA 57.920 57.920 57.220 0.700 RESID 12 (L): CB 41.837 41.837 41.647 0.190 RESID 12 (L): H 8.436 8.436 7.809 0.627 RESID 13 (Q): N 121.677 121.677 119.968 1.709 RESID 13 (Q): HA 4.334 4.334 4.022 0.312 RESID 13 (Q): CA 57.400 57.400 59.111 -1.710 RESID 13 (Q): CB 26.520 26.520 28.149 -1.629 RESID 13 (Q): H 8.710 8.710 8.031 0.679 RESID 14 (G): N 109.543 109.543 107.254 2.289 RESID 14 (G): CA 47.563 47.563 47.142 0.422 RESID 14 (G): H 8.714 8.714 8.803 -0.089 RESID 15 (E): N 123.144 123.144 121.227 1.917 RESID 15 (E): HA 4.148 4.148 4.038 0.110 RESID 15 (E): CA 58.970 58.970 59.178 -0.208 RESID 15 (E): CB 29.460 29.460 29.504 -0.044 RESID 15 (E): H 7.913 7.913 7.935 -0.022 RESID 16 (R): N 123.135 123.135 120.611 2.524 RESID 16 (R): HA 4.138 4.138 4.127 0.011 RESID 16 (R): CA 58.970 58.970 59.413 -0.443 RESID 16 (R): CB 29.400 29.400 30.328 -0.928 RESID 16 (R): H 8.104 8.104 7.637 0.467 RESID 17 (V): N 119.501 119.501 119.675 -0.174 RESID 17 (V): HA 3.413 3.413 3.695 -0.282 RESID 17 (V): CA 67.450 67.450 65.848 1.602 RESID 17 (V): CB 32.058 32.058 30.919 1.139 RESID 17 (V): H 8.192 8.192 8.607 -0.415 RESID 18 (R): N 119.372 119.372 119.564 -0.192 RESID 18 (R): HA 3.934 3.934 4.069 -0.135 RESID 18 (R): CA 60.060 60.060 59.827 0.233 RESID 18 (R): CB 30.272 30.272 30.019 0.253 RESID 18 (R): H 7.980 7.980 8.018 -0.038 RESID 19 (G): N 107.241 107.241 107.349 -0.108 RESID 19 (G): CA 47.362 47.362 46.922 0.440 RESID 19 (G): H 8.362 8.362 7.959 0.403 RESID 20 (L): N 122.627 122.627 120.605 2.022 RESID 20 (L): HA 4.049 4.049 4.421 -0.372 RESID 20 (L): CA 57.890 57.890 57.362 0.528 RESID 20 (L): CB 42.420 42.420 41.975 0.445 RESID 20 (L): H 8.049 8.049 8.380 -0.331 RESID 21 (K): N 118.255 118.255 120.689 -2.434 RESID 21 (K): HA 4.058 4.058 3.842 0.216 RESID 21 (K): CA 60.010 60.010 59.797 0.213 RESID 21 (K): CB 32.594 32.594 32.451 0.143 RESID 21 (K): H 8.123 8.123 8.499 -0.376 RESID 22 (Q): N 121.183 121.183 116.285 4.898 RESID 22 (Q): HA 4.087 4.087 4.202 -0.115 RESID 22 (Q): CA 58.760 58.760 58.223 0.537 RESID 22 (Q): CB 28.600 28.600 28.462 0.138 RESID 22 (Q): H 8.234 8.234 7.770 0.464 RESID 23 (Q): N 116.219 116.219 119.837 -3.618 RESID 23 (Q): HA 4.263 4.263 4.284 -0.021 RESID 23 (Q): CA 55.678 55.678 57.114 -1.436 RESID 23 (Q): CB 29.270 29.270 29.695 -0.425 RESID 23 (Q): H 7.820 7.820 7.869 -0.049 RESID 24 (K): N 117.349 117.349 116.640 0.709 RESID 24 (K): HA 3.912 3.912 4.512 -0.600 RESID 24 (K): CA 57.030 57.030 55.675 1.355 RESID 24 (K): CB 28.850 28.850 33.578 -4.728 RESID 24 (K): H 7.884 7.884 8.068 -0.184 RESID 25 (A): N 119.909 119.909 123.620 -3.711 RESID 25 (A): HA 4.279 4.279 4.160 0.119 RESID 25 (A): CA 52.020 52.020 53.773 -1.753 RESID 25 (A): CB 21.320 21.320 18.260 3.060 RESID 25 (A): H 7.620 7.620 7.970 -0.350 RESID 26 (S): N 113.188 113.188 115.015 -1.827 RESID 26 (S): HA 4.244 4.244 4.225 0.019 RESID 26 (S): CA 58.390 58.390 58.983 -0.593 RESID 26 (S): CB 63.830 63.830 63.097 0.733 RESID 26 (S): H 8.228 8.228 8.312 -0.084 RESID 27 (A): N 127.550 127.550 123.449 4.101 RESID 27 (A): HA 3.984 3.984 3.945 0.039 RESID 27 (A): CA 55.582 55.582 54.122 1.460 RESID 27 (A): CB 18.770 18.770 16.735 2.034 RESID 27 (A): H 8.769 8.769 8.389 0.380 RESID 28 (E): N 117.317 117.317 120.242 -2.925 RESID 28 (E): HA 4.074 4.074 4.168 -0.094 RESID 28 (E): CA 59.700 59.700 58.848 0.852 RESID 28 (E): CB 29.080 29.080 29.712 -0.632 RESID 28 (E): H 8.830 8.830 8.266 0.564 RESID 29 (L): N 122.971 122.971 120.222 2.749 RESID 29 (L): HA 4.311 4.311 4.198 0.113 RESID 29 (L): CA 57.570 57.570 57.837 -0.267 RESID 29 (L): CB 41.605 41.605 41.440 0.165 RESID 29 (L): H 7.401 7.401 7.913 -0.512 RESID 30 (I): N 118.784 118.784 118.533 0.251 RESID 30 (I): HA 3.397 3.397 3.915 -0.518 RESID 30 (I): CA 66.310 66.310 64.752 1.558 RESID 30 (I): CB 37.823 37.823 37.534 0.289 RESID 30 (I): H 8.019 8.019 7.941 0.078 RESID 31 (E): N 118.215 118.215 120.348 -2.133 RESID 31 (E): HA 3.968 3.968 3.999 -0.031 RESID 31 (E): CA 59.840 59.840 60.190 -0.350 RESID 31 (E): CB 29.440 29.440 29.429 0.011 RESID 31 (E): H 8.367 8.367 8.257 0.110 RESID 32 (E): N 120.284 120.284 119.140 1.144 RESID 32 (E): HA 4.154 4.154 4.102 0.052 RESID 32 (E): CA 59.380 59.380 59.548 -0.168 RESID 32 (E): CB 29.840 29.840 29.740 0.100 RESID 32 (E): H 7.667 7.667 7.824 -0.157 RESID 33 (E): N 120.010 120.010 119.397 0.613 RESID 33 (E): HA 4.218 4.218 4.096 0.122 RESID 33 (E): CA 58.380 58.380 59.413 -1.033 RESID 33 (E): CB 28.180 28.180 29.746 -1.566 RESID 33 (E): H 8.156 8.156 8.315 -0.159 RESID 34 (V): N 125.322 125.322 117.322 8.000 RESID 34 (V): HA 3.642 3.642 3.784 -0.142 RESID 34 (V): CA 66.850 66.850 65.978 0.871 RESID 34 (V): CB 31.840 31.840 30.624 1.216 RESID 34 (V): H 9.243 9.243 8.162 1.081 RESID 35 (A): N 123.214 123.214 123.291 -0.077 RESID 35 (A): HA 4.098 4.098 4.001 0.097 RESID 35 (A): CA 55.742 55.742 55.416 0.326 RESID 35 (A): CB 17.250 17.250 18.529 -1.279 RESID 35 (A): H 8.160 8.160 7.897 0.263 RESID 36 (K): N 117.979 117.979 118.030 -0.051 RESID 36 (K): HA 3.995 3.995 4.048 -0.053 RESID 36 (K): CA 59.800 59.800 58.858 0.942 RESID 36 (K): CB 32.862 32.862 32.263 0.599 RESID 36 (K): H 7.607 7.607 7.820 -0.213 RESID 37 (L): N 120.957 120.957 122.113 -1.156 RESID 37 (L): HA 4.003 4.003 4.090 -0.087 RESID 37 (L): CA 58.510 58.510 57.582 0.928 RESID 37 (L): CB 42.030 42.030 41.718 0.312 RESID 37 (L): H 7.762 7.762 8.049 -0.287 RESID 38 (L): N 118.910 118.910 120.010 -1.100 RESID 38 (L): HA 3.976 3.976 3.963 0.013 RESID 38 (L): CA 58.270 58.270 58.156 0.114 RESID 38 (L): CB 40.958 40.958 41.095 -0.137 RESID 38 (L): H 8.636 8.636 7.771 0.865 RESID 39 (K): N 120.804 120.804 119.382 1.422 RESID 39 (K): HA 4.080 4.080 3.994 0.086 RESID 39 (K): CA 59.451 59.451 59.381 0.070 RESID 39 (K): CB 32.658 32.658 32.203 0.455 RESID 39 (K): H 7.864 7.864 7.635 0.229 RESID 40 (L): N 120.940 120.940 120.497 0.443 RESID 40 (L): HA 4.110 4.110 3.961 0.149 RESID 40 (L): CA 57.940 57.940 58.200 -0.260 RESID 40 (L): CB 43.086 43.086 41.730 1.356 RESID 40 (L): H 7.831 7.831 8.289 -0.458 RESID 41 (K): N 117.563 117.563 118.747 -1.184 RESID 41 (K): HA 3.850 3.850 3.934 -0.084 RESID 41 (K): CA 60.080 60.080 59.477 0.603 RESID 41 (K): CB 32.503 32.503 31.831 0.672 RESID 41 (K): H 8.493 8.493 7.944 0.549 RESID 42 (A): N 121.396 121.396 121.314 0.082 RESID 42 (A): HA 4.189 4.189 4.106 0.083 RESID 42 (A): CA 54.280 54.280 54.237 0.043 RESID 42 (A): CB 17.900 17.900 18.363 -0.463 RESID 42 (A): H 7.918 7.918 7.472 0.446 RESID 43 (Q): N 116.883 116.883 117.832 -0.949 RESID 43 (Q): HA 4.136 4.136 4.061 0.075 RESID 43 (Q): CA 57.410 57.410 58.118 -0.708 RESID 43 (Q): CB 29.580 29.580 28.905 0.675 RESID 43 (Q): H 7.591 7.591 7.662 -0.071 RESID 44 (L): N 119.828 119.828 119.732 0.096 RESID 44 (L): HA 4.208 4.208 4.085 0.123 RESID 44 (L): CA 56.077 56.077 56.626 -0.549 RESID 44 (L): CB 42.427 42.427 42.373 0.054 RESID 44 (L): H 7.574 7.574 7.635 -0.061 RESID 45 (G): N 106.906 106.906 105.411 1.495 RESID 45 (G): CA 44.524 44.524 43.592 0.932 RESID 45 (G): H 7.687 7.687 7.760 -0.073 RESID 46 (P): HA 4.447 4.447 4.310 0.137 RESID 46 (P): CA 63.110 63.110 63.087 0.023 RESID 46 (P): CB 32.430 32.430 32.332 0.098 RESID 47 (D): N 121.060 121.060 119.848 1.212 RESID 47 (D): HA 4.578 4.578 4.459 0.119 RESID 47 (D): CA 54.482 54.482 55.358 -0.876 RESID 47 (D): CB 41.003 41.003 40.846 0.157 RESID 47 (D): H 8.446 8.446 8.412 0.034 RESID 48 (E): N 123.347 123.347 121.963 1.384 RESID 48 (E): HA 4.244 4.244 4.330 -0.086 RESID 48 (E): CA 56.930 56.930 57.025 -0.095 RESID 48 (E): CB 30.547 30.547 30.567 -0.020 RESID 48 (E): H 8.577 8.577 8.764 -0.187 RESID 49 (S): N 116.751 116.751 116.096 0.655 RESID 49 (S): HA 4.349 4.349 4.353 -0.004 RESID 49 (S): CA 59.380 59.380 59.690 -0.310 RESID 49 (S): CB 63.460 63.460 63.496 -0.036 RESID 49 (S): H 8.399 8.399 8.539 -0.140 RESID 50 (K): N 121.935 121.935 122.725 -0.790 RESID 50 (K): HA 4.441 4.441 4.405 0.036 RESID 50 (K): CA 56.520 56.520 56.377 0.143 RESID 50 (K): CB 30.455 30.455 32.855 -2.400 RESID 50 (K): H 8.058 8.058 8.374 -0.316 RESID 51 (Q): N 122.155 122.155 120.779 1.376 RESID 51 (Q): HA 4.203 4.203 4.406 -0.203 RESID 51 (Q): CA 57.209 57.209 56.249 0.960 RESID 51 (Q): CB 30.788 30.788 31.089 -0.301 RESID 51 (Q): H 8.273 8.273 8.596 -0.323 RESID 52 (K): N 122.761 122.761 120.469 2.292 RESID 52 (K): HA 4.315 4.315 4.539 -0.224 RESID 52 (K): CA 56.480 56.480 55.851 0.629 RESID 52 (K): CB 32.922 32.922 33.436 -0.514 RESID 52 (K): H 8.251 8.251 8.191 0.060 RESID 53 (F): N 121.326 121.326 124.283 -2.957 RESID 53 (F): HA 4.644 4.644 4.590 0.054 RESID 53 (F): CA 57.640 57.640 57.432 0.208 RESID 53 (F): CB 39.588 39.588 39.704 -0.116 RESID 53 (F): H 8.153 8.153 8.657 -0.504 RESID 54 (V): N 122.941 122.941 117.801 5.140 RESID 54 (V): HA 4.043 4.043 4.361 -0.318 RESID 54 (V): CA 61.980 61.980 61.724 0.256 RESID 54 (V): CB 33.181 33.181 33.381 -0.200 RESID 54 (V): H 7.960 7.960 7.469 0.491 RESID 55 (L): N 126.751 126.751 124.337 2.414 RESID 55 (L): HA 4.313 4.313 4.368 -0.055 RESID 55 (L): CA 55.060 55.060 55.542 -0.482 RESID 55 (L): CB 42.315 42.315 42.575 -0.261 RESID 55 (L): H 8.226 8.226 8.086 0.140 RESID 56 (K): N 123.614 123.614 120.287 3.327 RESID 56 (K): HA 4.372 4.372 4.690 -0.318 RESID 56 (K): CA 55.912 55.912 55.562 0.350 RESID 56 (K): CB 33.191 33.191 33.451 -0.260 RESID 56 (K): H 8.320 8.320 7.797 0.523 RESID 57 (T): N 115.794 115.794 117.933 -2.139 RESID 57 (T): HA 4.349 4.349 4.641 -0.292 RESID 57 (T): CA 58.960 58.960 59.958 -0.998 RESID 57 (T): CB 70.740 70.740 68.790 1.950 RESID 57 (T): H 7.892 7.892 8.226 -0.334 RESID 59 (K): N 121.755 121.755 119.536 2.219 RESID 59 (K): HA 4.227 4.227 4.294 -0.067 RESID 59 (K): CA 56.520 56.520 55.893 0.627 RESID 59 (K): CB 33.094 33.094 32.947 0.147 RESID 59 (K): H 8.300 8.300 8.018 0.282 RESID 60 (A): N 125.263 125.263 126.659 -1.396 RESID 60 (A): HA 4.278 4.278 4.616 -0.338 RESID 60 (A): CA 52.864 52.864 52.432 0.432 RESID 60 (A): CB 18.980 18.980 19.849 -0.869 RESID 60 (A): H 8.290 8.290 8.415 -0.125 RESID 61 (L): N 121.255 121.255 120.185 1.070 RESID 61 (L): HA 4.280 4.280 4.259 0.021 RESID 61 (L): CA 55.585 55.585 54.889 0.696 RESID 61 (L): CB 42.245 42.245 42.141 0.104 RESID 61 (L): H 8.144 8.144 8.054 0.090 RESID 62 (E): N 121.401 121.401 117.526 3.875 RESID 62 (E): HA 4.276 4.276 4.215 0.061 RESID 62 (E): CA 56.930 56.930 57.115 -0.186 RESID 62 (E): CB 30.235 30.235 29.736 0.499 RESID 62 (E): H 8.266 8.266 8.002 0.264 RESID 64 (K): N 120.575 120.575 120.192 0.383 RESID 64 (K): HA 4.244 4.244 4.510 -0.266 RESID 64 (K): CA 56.085 56.085 55.689 0.396 RESID 64 (K): CB 29.470 29.470 33.516 -4.045 RESID 64 (K): H 8.106 8.106 8.094 0.012 RESID 65 (I): N 122.492 122.492 120.193 2.299 RESID 65 (I): HA 4.140 4.140 4.514 -0.374 RESID 65 (I): CA 61.180 61.180 59.475 1.704 RESID 65 (I): CB 38.550 38.550 38.946 -0.396 RESID 65 (I): H 8.135 8.135 8.389 -0.254 RESID 66 (R): N 125.714 125.714 122.775 2.939 RESID 66 (R): HA 4.468 4.468 4.569 -0.101 RESID 66 (R): CA 56.067 56.067 55.783 0.284 RESID 66 (R): CB 31.026 31.026 30.139 0.887 RESID 66 (R): H 8.402 8.402 8.627 -0.225 RESID 67 (T): N 115.622 115.622 119.862 -4.240 RESID 67 (T): HA 4.445 4.445 4.556 -0.111 RESID 67 (T): CA 61.650 61.650 62.086 -0.436 RESID 67 (T): CB 69.620 69.620 71.049 -1.429 RESID 67 (T): H 8.281 8.281 8.279 0.002 RESID 68 (T): N 116.774 116.774 117.215 -0.441 RESID 68 (T): HA 4.503 4.503 4.355 0.148 RESID 68 (T): CA 61.050 61.050 63.032 -1.982 RESID 68 (T): CB 69.210 69.210 69.656 -0.446 RESID 68 (T): H 8.076 8.076 8.428 -0.352 RESID 69 (E): N 124.048 124.048 118.709 5.339 RESID 69 (E): HA 4.376 4.376 4.325 0.051 RESID 69 (E): CA 56.400 56.400 56.263 0.137 RESID 69 (E): CB 30.618 30.618 28.896 1.722 RESID 69 (E): H 8.515 8.515 8.007 0.508 RESID 70 (T): N 118.988 118.988 112.166 6.822 RESID 70 (T): HA 3.741 3.741 4.348 -0.607 RESID 70 (T): CA 64.680 64.680 62.547 2.133 RESID 70 (T): CB 68.770 68.770 69.444 -0.674 RESID 70 (T): H 8.259 8.259 7.821 0.438 RESID 71 (Q): N 125.858 125.858 125.212 0.646 RESID 71 (Q): HA 4.294 4.294 4.411 -0.117 RESID 71 (Q): CA 57.400 57.400 58.308 -0.908 RESID 71 (Q): CB 32.071 32.071 30.201 1.870 RESID 71 (Q): H 8.795 8.795 8.911 -0.116 RESID 72 (V): N 113.505 113.505 112.907 0.598 RESID 72 (V): HA 4.898 4.898 4.445 0.453 RESID 72 (V): CA 58.620 58.620 59.643 -1.023 RESID 72 (V): CB 35.404 35.404 34.160 1.244 RESID 72 (V): H 7.325 7.325 7.483 -0.158 RESID 73 (L): N 128.725 128.725 121.173 7.552 RESID 73 (L): HA 5.092 5.092 4.728 0.364 RESID 73 (L): CA 52.740 52.740 53.948 -1.208 RESID 73 (L): CB 45.081 45.081 45.467 -0.386 RESID 73 (L): H 8.170 8.170 8.319 -0.148 RESID 74 (V): N 127.634 127.634 125.042 2.592 RESID 74 (V): HA 4.766 4.766 4.838 -0.072 RESID 74 (V): CA 62.090 62.090 60.088 2.002 RESID 74 (V): CB 31.690 31.690 34.216 -2.526 RESID 74 (V): H 8.913 8.913 8.222 0.691 RESID 75 (A): N 132.602 132.602 131.111 1.491 RESID 75 (A): HA 4.807 4.807 4.686 0.121 RESID 75 (A): CA 50.900 50.900 50.630 0.270 RESID 75 (A): CB 23.920 23.920 22.023 1.897 RESID 75 (A): H 9.421 9.421 9.069 0.352 RESID 76 (S): N 111.274 111.274 116.740 -5.466 RESID 76 (S): HA 4.951 4.951 4.664 0.287 RESID 76 (S): CA 56.940 56.940 55.824 1.116 RESID 76 (S): CB 65.960 65.960 65.210 0.750 RESID 76 (S): H 8.106 8.106 8.398 -0.292 RESID 77 (A): N 125.393 125.393 124.165 1.228 RESID 77 (A): HA 4.461 4.461 4.669 -0.208 RESID 77 (A): CA 52.754 52.754 51.561 1.193 RESID 77 (A): CB 19.740 19.740 19.271 0.469 RESID 77 (A): H 9.004 9.004 8.588 0.416 RESID 78 (Q): N 116.290 116.290 118.420 -2.130 RESID 78 (Q): HA 4.443 4.443 4.335 0.108 RESID 78 (Q): CA 56.630 56.630 55.761 0.869 RESID 78 (Q): CB 30.553 30.553 31.834 -1.281 RESID 78 (Q): H 7.985 7.985 7.603 0.382 RESID 81 (L): HA 4.563 4.563 4.440 0.123 RESID 81 (L): CA 47.000 47.000 54.336 -7.336 RESID 81 (L): CB 41.021 41.021 40.628 0.393 RESID 82 (L): HA 4.798 4.798 3.842 0.956 RESID 83 (E): HA 3.906 3.906 3.987 -0.081 RESID 85 (R): N 119.948 119.948 118.927 1.021 RESID 85 (R): HA 3.871 3.871 4.069 -0.198 RESID 85 (R): CA 60.680 60.680 59.200 1.480 RESID 85 (R): CB 31.921 31.921 29.639 2.282 RESID 85 (R): H 8.229 8.229 8.422 -0.193 RESID 86 (L): N 120.227 120.227 121.329 -1.102 RESID 86 (L): HA 3.826 3.826 3.923 -0.097 RESID 86 (L): CA 58.190 58.190 58.575 -0.385 RESID 86 (L): CB 41.588 41.588 41.820 -0.232 RESID 86 (L): H 8.459 8.459 8.233 0.226 RESID 87 (K): N 120.470 120.470 118.894 1.576 RESID 87 (K): HA 4.021 4.021 3.957 0.064 RESID 87 (K): CA 59.380 59.380 59.382 -0.002 RESID 87 (K): CB 32.898 32.898 31.833 1.065 RESID 87 (K): H 7.945 7.945 7.851 0.094 RESID 88 (L): N 119.799 119.799 121.139 -1.340 RESID 88 (L): HA 4.207 4.207 4.070 0.137 RESID 88 (L): CA 57.680 57.680 58.261 -0.581 RESID 88 (L): CB 41.225 41.225 42.240 -1.015 RESID 88 (L): H 7.547 7.547 7.697 -0.149 RESID 89 (V): N 118.828 118.828 119.394 -0.566 RESID 89 (V): HA 3.318 3.318 3.630 -0.312 RESID 89 (V): CA 67.750 67.750 65.616 2.134 RESID 89 (V): CB 31.378 31.378 30.269 1.109 RESID 89 (V): H 8.347 8.347 8.688 -0.341 RESID 90 (S): N 114.835 114.835 116.639 -1.804 RESID 90 (S): HA 4.207 4.207 4.176 0.031 RESID 90 (S): CA 62.000 62.000 62.300 -0.300 RESID 90 (S): CB 62.770 62.770 62.859 -0.089 RESID 90 (S): H 7.942 7.942 8.639 -0.697 RESID 91 (E): HA 4.043 4.043 4.073 -0.030 RESID 91 (E): CA 59.440 59.440 59.143 0.297 RESID 91 (E): CB 30.234 30.234 29.577 0.657 RESID 92 (L): N 119.720 119.720 120.508 -0.788 RESID 92 (L): HA 3.948 3.948 3.994 -0.046 RESID 92 (L): CA 58.120 58.120 58.386 -0.267 RESID 92 (L): CB 40.576 40.576 41.822 -1.246 RESID 92 (L): H 8.379 8.379 8.700 -0.321 RESID 93 (Q): N 120.938 120.938 118.741 2.197 RESID 93 (Q): HA 4.553 4.553 4.131 0.422 RESID 93 (Q): CA 59.050 59.050 58.573 0.477 RESID 93 (Q): CB 27.980 27.980 28.588 -0.608 RESID 93 (Q): H 8.751 8.751 8.359 0.392 RESID 94 (D): N 122.442 122.442 118.875 3.567 RESID 94 (D): HA 4.459 4.459 4.538 -0.079 RESID 94 (D): CA 57.100 57.100 56.500 0.600 RESID 94 (D): CB 40.261 40.261 40.991 -0.730 RESID 94 (D): H 8.470 8.470 7.825 0.645 RESID 95 (A): N 120.437 120.437 120.943 -0.506 RESID 95 (A): HA 4.512 4.512 4.407 0.105 RESID 95 (A): CA 51.745 51.745 53.441 -1.696 RESID 95 (A): CB 20.020 20.020 19.874 0.146 RESID 95 (A): H 7.340 7.340 8.321 -0.981 RESID 96 (G): N 106.865 106.865 105.053 1.812 RESID 96 (G): CA 45.290 45.290 45.107 0.183 RESID 96 (G): H 7.987 7.987 8.293 -0.306 RESID 97 (I): N 122.489 122.489 117.168 5.321 RESID 97 (I): HA 4.254 4.254 4.444 -0.190 RESID 97 (I): CA 58.650 58.650 58.204 0.446 RESID 97 (I): CB 37.973 37.973 40.946 -2.973 RESID 97 (I): H 8.062 8.062 7.937 0.125 RESID 98 (K): N 127.459 127.459 123.170 4.289 RESID 98 (K): HA 4.507 4.507 4.202 0.304 RESID 98 (K): CA 55.921 55.921 56.896 -0.975 RESID 98 (K): CB 31.434 31.434 31.653 -0.219 RESID 98 (K): H 8.574 8.574 8.799 -0.225 RESID 99 (A): N 130.423 130.423 128.899 1.524 RESID 99 (A): HA 5.764 5.764 4.299 1.465 RESID 99 (A): CA 49.211 49.211 52.068 -2.857 RESID 99 (A): CB 24.870 24.870 19.806 5.064 RESID 99 (A): H 7.813 7.813 8.295 -0.482 RESID 100 (E): N 118.988 118.988 124.351 -5.363 RESID 100 (E): HA 4.835 4.835 4.641 0.194 RESID 100 (E): CA 54.706 54.706 55.068 -0.362 RESID 100 (E): CB 35.921 35.921 33.249 2.672 RESID 100 (E): H 8.226 8.226 8.028 0.198 RESID 101 (L): N 120.024 120.024 121.904 -1.880 RESID 101 (L): HA 4.714 4.714 4.627 0.087 RESID 101 (L): CA 54.760 54.760 54.468 0.291 RESID 101 (L): CB 44.084 44.084 44.594 -0.510 RESID 101 (L): H 8.478 8.478 8.655 -0.177 RESID 102 (L): N 118.623 118.623 121.969 -3.346 RESID 102 (L): HA 4.034 4.034 4.449 -0.415 RESID 102 (L): CA 58.460 58.460 54.105 4.355 RESID 102 (L): CB 41.225 41.225 45.459 -4.234 RESID 102 (L): H 8.763 8.763 7.679 1.084 RESID 103 (Y): N 115.970 115.970 112.559 3.411 RESID 103 (Y): HA 4.582 4.582 4.612 -0.030 RESID 103 (Y): CA 55.973 55.973 56.061 -0.088 RESID 103 (Y): CB 38.732 38.732 37.565 1.167 RESID 103 (Y): H 7.378 7.378 7.748 -0.370 RESID 104 (K): N 120.577 120.577 121.318 -0.741 RESID 104 (K): HA 4.139 4.139 4.136 0.003 RESID 104 (K): CA 56.480 56.480 55.849 0.631 RESID 104 (K): CB 32.922 32.922 33.345 -0.423 RESID 104 (K): H 7.906 7.906 7.836 0.070 RESID 110 (L): HA 4.029 4.029 4.003 0.026 RESID 112 (Q): HA 3.999 3.999 4.051 -0.052 RESID 113 (L): N 120.147 120.147 120.184 -0.037 RESID 113 (L): HA 3.983 3.983 4.247 -0.264 RESID 113 (L): CA 58.420 58.420 57.578 0.842 RESID 113 (L): CB 40.593 40.593 41.326 -0.733 RESID 113 (L): H 8.365 8.365 8.626 -0.261 RESID 114 (Q): N 119.995 119.995 118.101 1.894 RESID 114 (Q): HA 4.037 4.037 3.963 0.074 RESID 114 (Q): CA 58.970 58.970 59.334 -0.363 RESID 114 (Q): CB 28.190 28.190 28.668 -0.478 RESID 114 (Q): H 8.126 8.126 8.046 0.080 RESID 115 (Y): N 120.358 120.358 118.695 1.663 RESID 115 (Y): HA 4.295 4.295 4.284 0.011 RESID 115 (Y): CA 61.030 61.030 60.957 0.073 RESID 115 (Y): CB 37.769 37.769 38.206 -0.437 RESID 115 (Y): H 7.819 7.819 8.280 -0.461 RESID 116 (C): N 116.264 116.264 119.064 -2.800 RESID 116 (C): HA 3.816 3.816 4.029 -0.213 RESID 116 (C): CA 64.230 64.230 62.333 1.897 RESID 116 (C): CB 27.320 27.320 26.878 0.442 RESID 116 (C): H 7.710 7.710 7.968 -0.258 RESID 117 (E): N 119.526 119.526 118.521 1.005 RESID 117 (E): HA 3.848 3.848 4.130 -0.282 RESID 117 (E): CA 59.150 59.150 59.056 0.094 RESID 117 (E): CB 29.700 29.700 29.808 -0.107 RESID 117 (E): H 7.912 7.912 8.243 -0.331 RESID 118 (E): N 119.875 119.875 118.789 1.086 RESID 118 (E): HA 3.969 3.969 4.159 -0.190 RESID 118 (E): CA 58.780 58.780 57.913 0.868 RESID 118 (E): CB 29.810 29.810 29.615 0.195 RESID 118 (E): H 7.988 7.988 7.846 0.142 RESID 119 (A): N 119.118 119.118 120.719 -1.601 RESID 119 (A): HA 4.166 4.166 4.245 -0.079 RESID 119 (A): CA 52.654 52.654 53.665 -1.011 RESID 119 (A): CB 19.080 19.080 19.544 -0.464 RESID 119 (A): H 8.137 8.137 7.618 0.519 RESID 120 (G): N 106.604 106.604 104.668 1.936 RESID 120 (G): CA 46.377 46.377 43.938 2.439 RESID 120 (G): H 7.550 7.550 7.739 -0.189 RESID 121 (I): N 124.026 124.026 115.367 8.659 RESID 121 (I): HA 4.011 4.011 4.426 -0.415 RESID 121 (I): CA 63.050 63.050 62.847 0.203 RESID 121 (I): CB 40.051 40.051 36.831 3.220 RESID 121 (I): H 7.918 7.918 8.201 -0.283 RESID 123 (L): N 119.541 119.541 115.396 4.145 RESID 123 (L): HA 5.503 5.503 4.559 0.944 RESID 123 (L): CA 53.686 53.686 54.691 -1.005 RESID 123 (L): CB 47.057 47.057 46.743 0.314 RESID 123 (L): H 6.973 6.973 7.693 -0.720 RESID 124 (V): N 119.580 119.580 121.685 -2.105 RESID 124 (V): HA 5.036 5.036 4.958 0.078 RESID 124 (V): CA 59.580 59.580 60.240 -0.660 RESID 124 (V): CB 35.257 35.257 37.152 -1.895 RESID 124 (V): H 8.823 8.823 8.902 -0.079 RESID 125 (A): N 130.810 130.810 125.473 5.337 RESID 125 (A): HA 5.156 5.156 5.024 0.132 RESID 125 (A): CA 49.195 49.195 51.140 -1.945 RESID 125 (A): CB 20.060 20.060 21.943 -1.883 RESID 125 (A): H 9.083 9.083 9.186 -0.103 RESID 126 (I): N 124.925 124.925 124.850 0.075 RESID 126 (I): HA 4.503 4.503 4.735 -0.232 RESID 126 (I): CA 60.960 60.960 60.510 0.450 RESID 126 (I): CB 39.805 39.805 39.714 0.091 RESID 126 (I): H 9.564 9.564 7.831 1.733 RESID 127 (I): HA 4.643 4.643 4.390 0.253 RESID 127 (I): CA 59.440 59.440 60.542 -1.102 RESID 127 (I): CB 41.002 41.002 39.009 1.993 RESID 129 (E): N 121.547 121.547 117.429 4.118 RESID 129 (E): HA 3.948 3.948 4.334 -0.386 RESID 129 (E): CA 60.400 60.400 57.372 3.028 RESID 129 (E): CB 30.302 30.302 29.007 1.295 RESID 129 (E): H 9.035 9.035 8.303 0.732 RESID 130 (Q): N 120.221 120.221 120.571 -0.350 RESID 130 (Q): HA 3.877 3.877 4.073 -0.196 RESID 130 (Q): CA 58.420 58.420 59.183 -0.763 RESID 130 (Q): CB 28.400 28.400 28.126 0.274 RESID 130 (Q): H 8.914 8.914 8.511 0.403 RESID 131 (E): N 120.680 120.680 119.933 0.747 RESID 131 (E): HA 3.939 3.939 4.190 -0.251 RESID 131 (E): CA 61.210 61.210 59.247 1.963 RESID 131 (E): CB 28.170 28.170 29.098 -0.928 RESID 131 (E): H 8.871 8.871 8.703 0.168 RESID 132 (L): N 118.303 118.303 118.245 0.058 RESID 132 (L): HA 4.362 4.362 4.188 0.174 RESID 132 (L): CA 56.116 56.116 57.981 -1.865 RESID 132 (L): CB 41.823 41.823 41.596 0.227 RESID 132 (L): H 8.152 8.152 8.195 -0.043 RESID 133 (K): N 120.924 120.924 117.870 3.054 RESID 133 (K): HA 4.081 4.081 4.122 -0.041 RESID 133 (K): CA 59.580 59.580 59.025 0.555 RESID 133 (K): CB 32.472 32.472 32.352 0.120 RESID 133 (K): H 7.631 7.631 7.394 0.237 RESID 134 (D): N 118.256 118.256 117.499 0.757 RESID 134 (D): HA 4.669 4.669 4.575 0.094 RESID 134 (D): CA 55.151 55.151 56.167 -1.016 RESID 134 (D): CB 41.381 41.381 41.677 -0.296 RESID 134 (D): H 7.985 7.985 7.775 0.210 RESID 135 (G): N 109.383 109.383 107.083 2.300 RESID 135 (G): CA 46.563 46.563 45.349 1.214 RESID 135 (G): H 8.019 8.019 8.249 -0.230 RESID 136 (V): N 117.112 117.112 120.942 -3.830 RESID 136 (V): HA 4.903 4.903 4.332 0.571 RESID 136 (V): CA 59.950 59.950 61.708 -1.758 RESID 136 (V): CB 35.885 35.885 34.009 1.876 RESID 136 (V): H 8.229 8.229 8.326 -0.097 RESID 137 (I): N 121.971 121.971 123.910 -1.939 RESID 137 (I): HA 4.174 4.174 4.302 -0.128 RESID 137 (I): CA 58.560 58.560 59.861 -1.302 RESID 137 (I): CB 40.789 40.789 40.726 0.063 RESID 137 (I): H 8.975 8.975 8.591 0.385 RESID 138 (K): N 126.613 126.613 126.749 -0.136 RESID 138 (K): HA 4.924 4.924 5.139 -0.215 RESID 138 (K): CA 55.715 55.715 54.352 1.363 RESID 138 (K): CB 33.217 33.217 34.072 -0.855 RESID 138 (K): H 7.726 7.726 8.507 -0.781 RESID 139 (L): N 129.177 129.177 125.342 3.835 RESID 139 (L): HA 5.203 5.203 4.796 0.407 RESID 139 (L): CA 53.290 53.290 53.219 0.071 RESID 139 (L): CB 44.760 44.760 44.367 0.393 RESID 139 (L): H 9.404 9.404 8.990 0.414 RESID 140 (R): N 128.243 128.243 126.775 1.468 RESID 140 (R): HA 5.262 5.262 4.481 0.781 RESID 140 (R): CA 53.685 53.685 56.080 -2.395 RESID 140 (R): CB 27.990 27.990 30.519 -2.529 RESID 140 (R): H 9.540 9.540 8.668 0.872 RESID 142 (V): N 129.670 129.670 120.530 9.140 RESID 142 (V): HA 3.547 3.547 3.748 -0.201 RESID 142 (V): CA 65.950 65.950 65.296 0.654 RESID 142 (V): CB 32.688 32.688 31.166 1.522 RESID 142 (V): H 8.336 8.336 7.893 0.443 RESID 143 (T): N 111.061 111.061 113.199 -2.138 RESID 143 (T): HA 4.157 4.157 4.149 0.008 RESID 143 (T): CA 69.400 69.400 64.628 4.772 RESID 143 (T): CB 70.020 70.020 68.713 1.307 RESID 143 (T): H 8.248 8.248 7.975 0.273 RESID 144 (S): N 115.158 115.158 115.380 -0.222 RESID 144 (S): HA 4.514 4.514 4.435 0.079 RESID 144 (S): CA 58.370 58.370 60.363 -1.993 RESID 144 (S): CB 64.500 64.500 63.595 0.905 RESID 144 (S): H 7.812 7.812 8.284 -0.472 RESID 145 (R): N 116.527 116.527 118.968 -2.441 RESID 145 (R): HA 3.826 3.826 4.533 -0.707 RESID 145 (R): CA 58.300 58.300 56.163 2.137 RESID 145 (R): CB 28.200 28.200 32.039 -3.839 RESID 145 (R): H 7.836 7.836 7.946 -0.110 RESID 146 (E): N 119.889 119.889 114.216 5.673 RESID 146 (E): HA 4.269 4.269 4.368 -0.099 RESID 146 (E): CA 56.930 56.930 57.280 -0.350 RESID 146 (E): CB 31.638 31.638 31.930 -0.292 RESID 146 (E): H 7.675 7.675 8.524 -0.849 RESID 147 (E): N 124.286 124.286 119.143 5.143 RESID 147 (E): HA 5.319 5.319 4.855 0.464 RESID 147 (E): CA 54.935 54.935 55.547 -0.612 RESID 147 (E): CB 33.740 33.740 33.127 0.613 RESID 147 (E): H 8.602 8.602 8.134 0.468 RESID 148 (V): N 120.587 120.587 121.642 -1.055 RESID 148 (V): HA 4.534 4.534 4.523 0.011 RESID 148 (V): CA 59.660 59.660 59.483 0.177 RESID 148 (V): CB 35.690 35.690 35.654 0.036 RESID 148 (V): H 8.536 8.536 8.277 0.259 RESID 149 (D): N 125.031 125.031 123.962 1.069 RESID 149 (D): HA 5.154 5.154 5.383 -0.229 RESID 149 (D): CA 53.913 53.913 53.823 0.090 RESID 149 (D): CB 40.781 40.781 42.315 -1.534 RESID 149 (D): H 8.411 8.411 8.321 0.090 RESID 150 (V): N 123.264 123.264 116.882 6.382 RESID 150 (V): HA 4.400 4.400 4.569 -0.169 RESID 150 (V): CA 59.640 59.640 60.342 -0.702 RESID 150 (V): CB 35.025 35.025 34.528 0.497 RESID 150 (V): H 9.061 9.061 8.914 0.147 RESID 151 (R): N 125.112 125.112 120.510 4.602 RESID 151 (R): HA 4.408 4.408 4.698 -0.290 RESID 151 (R): CA 57.110 57.110 54.747 2.363 RESID 151 (R): CB 29.890 29.890 30.207 -0.317 RESID 151 (R): H 9.048 9.048 8.655 0.393 RESID 152 (R): N 124.828 124.828 118.129 6.699 RESID 152 (R): HA 3.666 3.666 3.811 -0.145 RESID 152 (R): CA 60.030 60.030 59.941 0.088 RESID 152 (R): CB 30.010 30.010 28.473 1.537 RESID 152 (R): H 8.582 8.582 8.647 -0.065 RESID 153 (E): N 116.730 116.730 118.751 -2.021 RESID 153 (E): HA 4.200 4.200 4.093 0.107 RESID 153 (E): CA 58.970 58.970 59.628 -0.658 RESID 153 (E): CB 28.580 28.580 29.201 -0.621 RESID 153 (E): H 9.924 9.924 8.368 1.556 RESID 154 (D): N 119.318 119.318 118.653 0.665 RESID 154 (D): HA 5.018 5.018 4.470 0.548 RESID 154 (D): CA 54.392 54.392 56.728 -2.336 RESID 154 (D): CB 42.290 42.290 40.073 2.217 RESID 154 (D): H 7.758 7.758 8.635 -0.877 RESID 155 (L): N 121.863 121.863 121.703 0.160 RESID 155 (L): HA 3.815 3.815 4.083 -0.268 RESID 155 (L): CA 59.170 59.170 58.130 1.040 RESID 155 (L): CB 42.628 42.628 41.929 0.699 RESID 155 (L): H 7.315 7.315 7.701 -0.386 RESID 156 (V): N 118.555 118.555 118.392 0.163 RESID 156 (V): HA 3.255 3.255 3.625 -0.370 RESID 156 (V): CA 67.660 67.660 66.194 1.467 RESID 156 (V): CB 31.230 31.230 30.953 0.278 RESID 156 (V): H 8.490 8.490 7.744 0.746 RESID 157 (E): N 118.568 118.568 120.052 -1.484 RESID 157 (E): HA 3.910 3.910 3.876 0.034 RESID 157 (E): CA 59.420 59.420 59.872 -0.452 RESID 157 (E): H 8.138 8.138 7.996 0.142 RESID 158 (E): N 118.484 118.484 119.017 -0.533 RESID 158 (E): HA 4.140 4.140 4.123 0.017 RESID 158 (E): CA 57.290 57.290 59.437 -2.147 RESID 158 (E): CB 29.474 29.474 29.769 -0.295 RESID 158 (E): H 8.138 8.138 7.985 0.153 RESID 159 (I): N 119.508 119.508 120.592 -1.084 RESID 159 (I): HA 3.428 3.428 3.661 -0.233 RESID 159 (I): CA 65.890 65.890 65.814 0.076 RESID 159 (I): CB 30.000 30.000 37.752 -7.752 RESID 159 (I): H 8.482 8.482 7.816 0.666 RESID 160 (K): N 121.513 121.513 119.709 1.804 RESID 160 (K): HA 3.778 3.778 3.923 -0.145 RESID 160 (K): CA 60.850 60.850 59.936 0.914 RESID 160 (K): CB 32.250 32.250 32.218 0.032 RESID 160 (K): H 8.424 8.424 8.406 0.018 RESID 161 (R): N 118.966 118.966 117.950 1.016 RESID 161 (R): HA 4.069 4.069 4.056 0.013 RESID 161 (R): CA 59.330 59.330 59.132 0.199 RESID 161 (R): CB 30.892 30.892 30.013 0.879 RESID 161 (R): H 8.248 8.248 7.885 0.363 RESID 162 (R): N 117.033 117.033 119.687 -2.654 RESID 162 (R): HA 4.242 4.242 4.200 0.042 RESID 162 (R): CA 58.058 58.058 58.712 -0.654 RESID 162 (R): CB 31.790 31.790 30.288 1.502 RESID 162 (R): H 7.811 7.811 7.899 -0.088 RESID 163 (T): N 108.588 108.588 111.817 -3.229 RESID 163 (T): HA 4.549 4.549 4.489 0.060 RESID 163 (T): CA 61.820 61.820 62.444 -0.625 RESID 163 (T): CB 70.020 70.020 68.847 1.173 RESID 163 (T): H 7.831 7.831 7.905 -0.074 RESID 164 (G): N 110.640 110.640 109.417 1.223 RESID 164 (G): CA 45.713 45.713 45.087 0.626 RESID 164 (G): H 7.847 7.847 7.292 0.555 RESID 165 (Q): N 120.993 120.993 121.377 -0.384 RESID 165 (Q): HA 3.942 3.942 4.717 -0.775 RESID 165 (Q): CA 56.077 56.077 52.523 3.554 RESID 165 (Q): CB 29.569 29.569 30.255 -0.685 RESID 165 (Q): H 8.141 8.141 8.403 -0.262 RESID 167 (L): N 122.540 122.540 125.272 -2.732 RESID 167 (L): H 8.370 8.370 8.060 0.310 RESID 168 (S): N 116.635 116.635 115.992 0.643 RESID 168 (S): H 8.269 8.269 8.336 -0.067 RESID 169 (I): N 122.767 122.767 119.396 3.371 RESID 169 (I): H 8.165 8.165 7.675 0.490 N HA C CA CB H RESID 3 (R): 0.079 -0.085 ----- 0.296 -0.049 -0.251 RESID 4 (A): -0.739 0.162 ----- -0.179 -0.019 -0.351 RESID 5 (A): 0.635 0.047 ----- 0.202 0.276 -0.396 RESID 6 (L): 1.191 0.243 ----- -0.223 0.300 -0.133 RESID 7 (E): 0.856 0.005 ----- 0.372 0.239 0.120 RESID 8 (E): 0.497 0.085 ----- 0.426 0.194 -0.042 RESID 9 (L): 0.419 0.099 ----- -0.080 -0.016 -0.199 RESID 10 (V): 1.129 -0.019 ----- -0.028 0.904 0.624 RESID 11 (K): 2.704 0.082 ----- -0.165 0.089 0.292 RESID 12 (L): 3.418 0.011 ----- 0.700 0.190 0.627 RESID 13 (Q): 1.709 0.312 ----- -1.710 -1.629 0.679 RESID 14 (G): 2.289 ----- ----- 0.422 ----- -0.089 RESID 15 (E): 1.917 0.110 ----- -0.208 -0.044 -0.022 RESID 16 (R): 2.524 0.011 ----- -0.443 -0.928 0.467 RESID 17 (V): -0.174 -0.282 ----- 1.602 1.139 -0.415 RESID 18 (R): -0.192 -0.135 ----- 0.233 0.253 -0.038 RESID 19 (G): -0.108 ----- ----- 0.440 ----- 0.403 RESID 20 (L): 2.022 -0.372 ----- 0.528 0.445 -0.331 RESID 21 (K): -2.434 0.216 ----- 0.213 0.143 -0.376 RESID 22 (Q): 4.898 -0.115 ----- 0.537 0.138 0.464 RESID 23 (Q): -3.618 -0.021 ----- -1.436 -0.425 -0.049 RESID 24 (K): 0.709 -0.600 ----- 1.355 -4.728 -0.184 RESID 25 (A): -3.711 0.119 ----- -1.753 3.060 -0.350 RESID 26 (S): -1.827 0.019 ----- -0.593 0.733 -0.084 RESID 27 (A): 4.101 0.039 ----- 1.460 2.034 0.380 RESID 28 (E): -2.925 -0.094 ----- 0.852 -0.632 0.564 RESID 29 (L): 2.749 0.113 ----- -0.267 0.165 -0.512 RESID 30 (I): 0.251 -0.518 ----- 1.558 0.289 0.078 RESID 31 (E): -2.133 -0.031 ----- -0.350 0.011 0.110 RESID 32 (E): 1.144 0.052 ----- -0.168 0.100 -0.157 RESID 33 (E): 0.613 0.122 ----- -1.033 -1.566 -0.159 RESID 34 (V): 8.000 -0.142 ----- 0.871 1.216 1.081 RESID 35 (A): -0.077 0.097 ----- 0.326 -1.279 0.263 RESID 36 (K): -0.051 -0.053 ----- 0.942 0.599 -0.213 RESID 37 (L): -1.156 -0.087 ----- 0.928 0.312 -0.287 RESID 38 (L): -1.100 0.013 ----- 0.114 -0.137 0.865 RESID 39 (K): 1.422 0.086 ----- 0.070 0.455 0.229 RESID 40 (L): 0.443 0.149 ----- -0.260 1.356 -0.458 RESID 41 (K): -1.184 -0.084 ----- 0.603 0.672 0.549 RESID 42 (A): 0.082 0.083 ----- 0.043 -0.463 0.446 RESID 43 (Q): -0.949 0.075 ----- -0.708 0.675 -0.071 RESID 44 (L): 0.096 0.123 ----- -0.549 0.054 -0.061 RESID 45 (G): 1.495 ----- ----- 0.932 ----- -0.073 RESID 46 (P): ----- 0.137 ----- 0.023 0.098 ----- RESID 47 (D): 1.212 0.119 ----- -0.876 0.157 0.034 RESID 48 (E): 1.384 -0.086 ----- -0.095 -0.020 -0.187 RESID 49 (S): 0.655 -0.004 ----- -0.310 -0.036 -0.140 RESID 50 (K): -0.790 0.036 ----- 0.143 -2.400 -0.316 RESID 51 (Q): 1.376 -0.203 ----- 0.960 -0.301 -0.323 RESID 52 (K): 2.292 -0.224 ----- 0.629 -0.514 0.060 RESID 53 (F): -2.957 0.054 ----- 0.208 -0.116 -0.504 RESID 54 (V): 5.140 -0.318 ----- 0.256 -0.200 0.491 RESID 55 (L): 2.414 -0.055 ----- -0.482 -0.261 0.140 RESID 56 (K): 3.327 -0.318 ----- 0.350 -0.260 0.523 RESID 57 (T): -2.139 -0.292 ----- -0.998 1.950 -0.334 RESID 59 (K): 2.219 -0.067 ----- 0.627 0.147 0.282 RESID 60 (A): -1.396 -0.338 ----- 0.432 -0.869 -0.125 RESID 61 (L): 1.070 0.021 ----- 0.696 0.104 0.090 RESID 62 (E): 3.875 0.061 ----- -0.186 0.499 0.264 RESID 64 (K): 0.383 -0.266 ----- 0.396 -4.045 0.012 RESID 65 (I): 2.299 -0.374 ----- 1.704 -0.396 -0.254 RESID 66 (R): 2.939 -0.101 ----- 0.284 0.887 -0.225 RESID 67 (T): -4.240 -0.111 ----- -0.436 -1.429 0.002 RESID 68 (T): -0.441 0.148 ----- -1.982 -0.446 -0.352 RESID 69 (E): 5.339 0.051 ----- 0.137 1.722 0.508 RESID 70 (T): 6.822 -0.607 ----- 2.133 -0.674 0.438 RESID 71 (Q): 0.646 -0.117 ----- -0.908 1.870 -0.116 RESID 72 (V): 0.598 0.453 ----- -1.023 1.244 -0.158 RESID 73 (L): 7.552 0.364 ----- -1.208 -0.386 -0.148 RESID 74 (V): 2.592 -0.072 ----- 2.002 -2.526 0.691 RESID 75 (A): 1.491 0.121 ----- 0.270 1.897 0.352 RESID 76 (S): -5.466 0.287 ----- 1.116 0.750 -0.292 RESID 77 (A): 1.228 -0.208 ----- 1.193 0.469 0.416 RESID 78 (Q): -2.130 0.108 ----- 0.869 -1.281 0.382 RESID 81 (L): ----- 0.123 ----- -7.336 0.393 ----- RESID 82 (L): ----- 0.956 ----- ----- ----- ----- RESID 83 (E): ----- -0.081 ----- ----- ----- ----- RESID 85 (R): 1.021 -0.198 ----- 1.480 2.282 -0.193 RESID 86 (L): -1.102 -0.097 ----- -0.385 -0.232 0.226 RESID 87 (K): 1.576 0.064 ----- -0.002 1.065 0.094 RESID 88 (L): -1.340 0.137 ----- -0.581 -1.015 -0.149 RESID 89 (V): -0.566 -0.312 ----- 2.134 1.109 -0.341 RESID 90 (S): -1.804 0.031 ----- -0.300 -0.089 -0.697 RESID 91 (E): ----- -0.030 ----- 0.297 0.657 ----- RESID 92 (L): -0.788 -0.046 ----- -0.267 -1.246 -0.321 RESID 93 (Q): 2.197 0.422 ----- 0.477 -0.608 0.392 RESID 94 (D): 3.567 -0.079 ----- 0.600 -0.730 0.645 RESID 95 (A): -0.506 0.105 ----- -1.696 0.146 -0.981 RESID 96 (G): 1.812 ----- ----- 0.183 ----- -0.306 RESID 97 (I): 5.321 -0.190 ----- 0.446 -2.973 0.125 RESID 98 (K): 4.289 0.304 ----- -0.975 -0.219 -0.225 RESID 99 (A): 1.524 1.465 ----- -2.857 5.064 -0.482 RESID 100 (E): -5.363 0.194 ----- -0.362 2.672 0.198 RESID 101 (L): -1.880 0.087 ----- 0.291 -0.510 -0.177 RESID 102 (L): -3.346 -0.415 ----- 4.355 -4.234 1.084 RESID 103 (Y): 3.411 -0.030 ----- -0.088 1.167 -0.370 RESID 104 (K): -0.741 0.003 ----- 0.631 -0.423 0.070 RESID 110 (L): ----- 0.026 ----- ----- ----- ----- RESID 112 (Q): ----- -0.052 ----- ----- ----- ----- RESID 113 (L): -0.037 -0.264 ----- 0.842 -0.733 -0.261 RESID 114 (Q): 1.894 0.074 ----- -0.363 -0.478 0.080 RESID 115 (Y): 1.663 0.011 ----- 0.073 -0.437 -0.461 RESID 116 (C): -2.800 -0.213 ----- 1.897 0.442 -0.258 RESID 117 (E): 1.005 -0.282 ----- 0.094 -0.107 -0.331 RESID 118 (E): 1.086 -0.190 ----- 0.868 0.195 0.142 RESID 119 (A): -1.601 -0.079 ----- -1.011 -0.464 0.519 RESID 120 (G): 1.936 ----- ----- 2.439 ----- -0.189 RESID 121 (I): 8.659 -0.415 ----- 0.203 3.220 -0.283 RESID 123 (L): 4.145 0.944 ----- -1.005 0.314 -0.720 RESID 124 (V): -2.105 0.078 ----- -0.660 -1.895 -0.079 RESID 125 (A): 5.337 0.132 ----- -1.945 -1.883 -0.103 RESID 126 (I): 0.075 -0.232 ----- 0.450 0.091 1.733 RESID 127 (I): ----- 0.253 ----- -1.102 1.993 ----- RESID 129 (E): 4.118 -0.386 ----- 3.028 1.295 0.732 RESID 130 (Q): -0.350 -0.196 ----- -0.763 0.274 0.403 RESID 131 (E): 0.747 -0.251 ----- 1.963 -0.928 0.168 RESID 132 (L): 0.058 0.174 ----- -1.865 0.227 -0.043 RESID 133 (K): 3.054 -0.041 ----- 0.555 0.120 0.237 RESID 134 (D): 0.757 0.094 ----- -1.016 -0.296 0.210 RESID 135 (G): 2.300 ----- ----- 1.214 ----- -0.230 RESID 136 (V): -3.830 0.571 ----- -1.758 1.876 -0.097 RESID 137 (I): -1.939 -0.128 ----- -1.302 0.063 0.385 RESID 138 (K): -0.136 -0.215 ----- 1.363 -0.855 -0.781 RESID 139 (L): 3.835 0.407 ----- 0.071 0.393 0.414 RESID 140 (R): 1.468 0.781 ----- -2.395 -2.529 0.872 RESID 142 (V): 9.140 -0.201 ----- 0.654 1.522 0.443 RESID 143 (T): -2.138 0.008 ----- 4.772 1.307 0.273 RESID 144 (S): -0.222 0.079 ----- -1.993 0.905 -0.472 RESID 145 (R): -2.441 -0.707 ----- 2.137 -3.839 -0.110 RESID 146 (E): 5.673 -0.099 ----- -0.350 -0.292 -0.849 RESID 147 (E): 5.143 0.464 ----- -0.612 0.613 0.468 RESID 148 (V): -1.055 0.011 ----- 0.177 0.036 0.259 RESID 149 (D): 1.069 -0.229 ----- 0.090 -1.534 0.090 RESID 150 (V): 6.382 -0.169 ----- -0.702 0.497 0.147 RESID 151 (R): 4.602 -0.290 ----- 2.363 -0.317 0.393 RESID 152 (R): 6.699 -0.145 ----- 0.088 1.537 -0.065 RESID 153 (E): -2.021 0.107 ----- -0.658 -0.621 1.556 RESID 154 (D): 0.665 0.548 ----- -2.336 2.217 -0.877 RESID 155 (L): 0.160 -0.268 ----- 1.040 0.699 -0.386 RESID 156 (V): 0.163 -0.370 ----- 1.467 0.278 0.746 RESID 157 (E): -1.484 0.034 ----- -0.452 ----- 0.142 RESID 158 (E): -0.533 0.017 ----- -2.147 -0.295 0.153 RESID 159 (I): -1.084 -0.233 ----- 0.076 -7.752 0.666 RESID 160 (K): 1.804 -0.145 ----- 0.914 0.032 0.018 RESID 161 (R): 1.016 0.013 ----- 0.199 0.879 0.363 RESID 162 (R): -2.654 0.042 ----- -0.654 1.502 -0.088 RESID 163 (T): -3.229 0.060 ----- -0.625 1.173 -0.074 RESID 164 (G): 1.223 ----- ----- 0.626 ----- 0.555 RESID 165 (Q): -0.384 -0.775 ----- 3.554 -0.685 -0.262 RESID 167 (L): -2.732 ----- ----- ----- ----- 0.310 RESID 168 (S): 0.643 ----- ----- ----- ----- -0.067 RESID 169 (I): 3.371 ----- ----- ----- ----- 0.490 DATA CS_STAT_INFO N RMS: 2.861 ppm Count: 145 Average Difference: -0.866 +/- 2.736 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 157 Average Difference: 0.018 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.367 ppm Count: 146 Average Difference: -0.124 +/- 1.367 ppm DATA CS_STAT_INFO CB RMS: 1.505 ppm Count: 138 Average Difference: 0.013 +/- 1.510 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 145 Average Difference: -0.059 +/- 0.435 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.329 120.329 117.994 2.335 RESID 2 (E): HA 4.142 4.142 3.834 0.308 RESID 2 (E): CA 59.070 59.070 58.541 0.529 RESID 2 (E): CB 29.500 29.500 28.739 0.761 RESID 2 (E): H 8.498 8.498 8.762 -0.264 RESID 3 (R): N 121.547 121.547 120.172 1.375 RESID 3 (R): HA 4.024 4.024 4.084 -0.060 RESID 3 (R): CA 59.240 59.240 58.853 0.387 RESID 3 (R): CB 29.950 29.950 29.753 0.198 RESID 3 (R): H 8.238 8.238 8.265 -0.027 RESID 4 (A): N 121.449 121.449 120.428 1.021 RESID 4 (A): HA 4.203 4.203 4.142 0.061 RESID 4 (A): CA 55.039 55.039 54.949 0.090 RESID 4 (A): CB 17.910 17.910 17.875 0.035 RESID 4 (A): H 8.068 8.068 8.488 -0.420 RESID 5 (A): N 121.000 121.000 121.852 -0.852 RESID 5 (A): HA 4.218 4.218 4.081 0.137 RESID 5 (A): CA 54.743 54.743 54.840 -0.097 RESID 5 (A): CB 18.410 18.410 18.247 0.163 RESID 5 (A): H 7.831 7.831 7.394 0.437 RESID 6 (L): N 121.402 121.402 117.957 3.445 RESID 6 (L): HA 4.161 4.161 3.998 0.163 RESID 6 (L): CA 57.950 57.950 58.174 -0.224 RESID 6 (L): CB 42.041 42.041 41.240 0.801 RESID 6 (L): H 7.919 7.919 7.873 0.046 RESID 7 (E): N 119.203 119.203 119.685 -0.482 RESID 7 (E): HA 3.858 3.858 3.890 -0.032 RESID 7 (E): CA 60.230 60.230 59.999 0.231 RESID 7 (E): CB 29.540 29.540 29.465 0.076 RESID 7 (E): H 8.706 8.706 8.474 0.232 RESID 8 (E): N 120.194 120.194 119.788 0.406 RESID 8 (E): HA 4.195 4.195 4.167 0.028 RESID 8 (E): CA 59.170 59.170 58.508 0.662 RESID 8 (E): CB 29.460 29.460 29.256 0.204 RESID 8 (E): H 7.761 7.761 7.745 0.016 RESID 9 (L): N 120.526 120.526 120.954 -0.428 RESID 9 (L): HA 4.164 4.164 4.128 0.036 RESID 9 (L): CA 58.120 58.120 57.899 0.221 RESID 9 (L): CB 41.788 41.788 41.923 -0.135 RESID 9 (L): H 7.913 7.913 7.730 0.183 RESID 10 (V): N 120.804 120.804 120.060 0.744 RESID 10 (V): HA 3.457 3.457 3.633 -0.176 RESID 10 (V): CA 67.030 67.030 65.543 1.487 RESID 10 (V): CB 32.047 32.047 31.816 0.231 RESID 10 (V): H 8.570 8.570 8.276 0.294 RESID 11 (K): N 123.175 123.175 120.782 2.393 RESID 11 (K): HA 4.044 4.044 3.938 0.106 RESID 11 (K): CA 59.870 59.870 60.452 -0.582 RESID 11 (K): CB 32.392 32.392 32.390 0.002 RESID 11 (K): H 7.909 7.909 7.689 0.220 RESID 12 (L): N 120.772 120.772 115.925 4.847 RESID 12 (L): HA 4.106 4.106 4.125 -0.019 RESID 12 (L): CA 57.920 57.920 57.996 -0.076 RESID 12 (L): CB 41.837 41.837 41.135 0.702 RESID 12 (L): H 8.436 8.436 7.753 0.683 RESID 13 (Q): N 121.677 121.677 120.092 1.585 RESID 13 (Q): HA 4.334 4.334 4.036 0.298 RESID 13 (Q): CA 57.400 57.400 59.670 -2.270 RESID 13 (Q): CB 26.520 26.520 28.298 -1.778 RESID 13 (Q): H 8.710 8.710 7.843 0.867 RESID 14 (G): N 109.543 109.543 107.430 2.113 RESID 14 (G): CA 47.563 47.563 47.130 0.433 RESID 14 (G): H 8.714 8.714 8.769 -0.055 RESID 15 (E): N 123.144 123.144 121.631 1.513 RESID 15 (E): HA 4.148 4.148 3.945 0.203 RESID 15 (E): CA 58.970 58.970 59.881 -0.911 RESID 15 (E): CB 29.460 29.460 29.397 0.063 RESID 15 (E): H 7.913 7.913 7.884 0.029 RESID 16 (R): N 123.135 123.135 120.303 2.832 RESID 16 (R): HA 4.138 4.138 4.153 -0.015 RESID 16 (R): CA 58.970 58.970 59.199 -0.229 RESID 16 (R): CB 29.400 29.400 30.404 -1.004 RESID 16 (R): H 8.104 8.104 7.674 0.430 RESID 17 (V): N 119.501 119.501 120.725 -1.224 RESID 17 (V): HA 3.413 3.413 3.729 -0.316 RESID 17 (V): CA 67.450 67.450 66.611 0.839 RESID 17 (V): CB 32.058 32.058 31.508 0.550 RESID 17 (V): H 8.192 8.192 8.637 -0.445 RESID 18 (R): N 119.372 119.372 119.584 -0.212 RESID 18 (R): HA 3.934 3.934 4.067 -0.133 RESID 18 (R): CA 60.060 60.060 59.811 0.249 RESID 18 (R): CB 30.272 30.272 29.948 0.324 RESID 18 (R): H 7.980 7.980 8.803 -0.823 RESID 19 (G): N 107.241 107.241 107.034 0.207 RESID 19 (G): CA 47.362 47.362 46.965 0.397 RESID 19 (G): H 8.362 8.362 7.940 0.422 RESID 20 (L): N 122.627 122.627 120.816 1.811 RESID 20 (L): HA 4.049 4.049 4.383 -0.334 RESID 20 (L): CA 57.890 57.890 57.290 0.600 RESID 20 (L): CB 42.420 42.420 41.979 0.441 RESID 20 (L): H 8.049 8.049 8.415 -0.366 RESID 21 (K): N 118.255 118.255 120.907 -2.652 RESID 21 (K): HA 4.058 4.058 3.857 0.201 RESID 21 (K): CA 60.010 60.010 59.844 0.166 RESID 21 (K): CB 32.594 32.594 32.158 0.436 RESID 21 (K): H 8.123 8.123 8.490 -0.367 RESID 22 (Q): N 121.183 121.183 117.681 3.502 RESID 22 (Q): HA 4.087 4.087 4.175 -0.088 RESID 22 (Q): CA 58.760 58.760 58.461 0.299 RESID 22 (Q): CB 28.600 28.600 29.104 -0.504 RESID 22 (Q): H 8.234 8.234 7.689 0.545 RESID 23 (Q): N 116.219 116.219 116.358 -0.139 RESID 23 (Q): HA 4.263 4.263 4.280 -0.017 RESID 23 (Q): CA 55.678 55.678 57.259 -1.581 RESID 23 (Q): CB 29.270 29.270 29.881 -0.611 RESID 23 (Q): H 7.820 7.820 7.791 0.029 RESID 24 (K): N 117.349 117.349 117.291 0.058 RESID 24 (K): HA 3.912 3.912 4.478 -0.566 RESID 24 (K): CA 57.030 57.030 55.246 1.784 RESID 24 (K): CB 28.850 28.850 33.066 -4.216 RESID 24 (K): H 7.884 7.884 8.151 -0.267 RESID 25 (A): N 119.909 119.909 122.117 -2.208 RESID 25 (A): HA 4.279 4.279 4.145 0.134 RESID 25 (A): CA 52.020 52.020 53.185 -1.165 RESID 25 (A): CB 21.320 21.320 18.214 3.106 RESID 25 (A): H 7.620 7.620 7.736 -0.116 RESID 26 (S): N 113.188 113.188 110.821 2.367 RESID 26 (S): HA 4.244 4.244 4.293 -0.049 RESID 26 (S): CA 58.390 58.390 57.855 0.535 RESID 26 (S): CB 63.830 63.830 62.478 1.352 RESID 26 (S): H 8.228 8.228 8.264 -0.036 RESID 27 (A): N 127.550 127.550 126.424 1.126 RESID 27 (A): HA 3.984 3.984 4.079 -0.095 RESID 27 (A): CA 55.582 55.582 54.402 1.180 RESID 27 (A): CB 18.770 18.770 18.356 0.414 RESID 27 (A): H 8.769 8.769 8.650 0.119 RESID 28 (E): N 117.317 117.317 118.642 -1.325 RESID 28 (E): HA 4.074 4.074 4.145 -0.071 RESID 28 (E): CA 59.700 59.700 59.444 0.256 RESID 28 (E): CB 29.080 29.080 29.318 -0.238 RESID 28 (E): H 8.830 8.830 8.737 0.093 RESID 29 (L): N 122.971 122.971 120.560 2.411 RESID 29 (L): HA 4.311 4.311 4.186 0.125 RESID 29 (L): CA 57.570 57.570 57.289 0.281 RESID 29 (L): CB 41.605 41.605 41.727 -0.122 RESID 29 (L): H 7.401 7.401 7.712 -0.311 RESID 30 (I): N 118.784 118.784 120.197 -1.413 RESID 30 (I): HA 3.397 3.397 3.562 -0.165 RESID 30 (I): CA 66.310 66.310 65.621 0.689 RESID 30 (I): CB 37.823 37.823 37.573 0.250 RESID 30 (I): H 8.019 8.019 9.023 -1.004 RESID 31 (E): N 118.215 118.215 119.411 -1.196 RESID 31 (E): HA 3.968 3.968 3.871 0.097 RESID 31 (E): CA 59.840 59.840 60.208 -0.368 RESID 31 (E): CB 29.440 29.440 29.418 0.022 RESID 31 (E): H 8.367 8.367 8.355 0.012 RESID 32 (E): N 120.284 120.284 119.856 0.428 RESID 32 (E): HA 4.154 4.154 3.980 0.174 RESID 32 (E): CA 59.380 59.380 59.685 -0.305 RESID 32 (E): CB 29.840 29.840 29.628 0.212 RESID 32 (E): H 7.667 7.667 7.789 -0.122 RESID 33 (E): N 120.010 120.010 119.112 0.898 RESID 33 (E): HA 4.218 4.218 4.015 0.203 RESID 33 (E): CA 58.380 58.380 59.225 -0.845 RESID 33 (E): CB 28.180 28.180 29.591 -1.411 RESID 33 (E): H 8.156 8.156 8.351 -0.195 RESID 34 (V): N 125.322 125.322 120.274 5.048 RESID 34 (V): HA 3.642 3.642 3.633 0.009 RESID 34 (V): CA 66.850 66.850 65.933 0.917 RESID 34 (V): CB 31.840 31.840 31.021 0.819 RESID 34 (V): H 9.243 9.243 8.034 1.209 RESID 35 (A): N 123.214 123.214 121.758 1.456 RESID 35 (A): HA 4.098 4.098 3.876 0.222 RESID 35 (A): CA 55.742 55.742 55.494 0.248 RESID 35 (A): CB 17.250 17.250 18.211 -0.961 RESID 35 (A): H 8.160 8.160 8.323 -0.163 RESID 36 (K): N 117.979 117.979 118.526 -0.547 RESID 36 (K): HA 3.995 3.995 3.982 0.013 RESID 36 (K): CA 59.800 59.800 59.416 0.384 RESID 36 (K): CB 32.862 32.862 32.241 0.621 RESID 36 (K): H 7.607 7.607 7.661 -0.054 RESID 37 (L): N 120.957 120.957 121.164 -0.207 RESID 37 (L): HA 4.003 4.003 4.051 -0.048 RESID 37 (L): CA 58.510 58.510 58.230 0.280 RESID 37 (L): CB 42.030 42.030 41.956 0.074 RESID 37 (L): H 7.762 7.762 7.596 0.166 RESID 38 (L): N 118.910 118.910 118.721 0.189 RESID 38 (L): HA 3.976 3.976 3.905 0.071 RESID 38 (L): CA 58.270 58.270 57.946 0.324 RESID 38 (L): CB 40.958 40.958 41.075 -0.117 RESID 38 (L): H 8.636 8.636 7.753 0.883 RESID 39 (K): N 120.804 120.804 119.592 1.212 RESID 39 (K): HA 4.080 4.080 4.011 0.069 RESID 39 (K): CA 59.451 59.451 59.036 0.415 RESID 39 (K): CB 32.658 32.658 32.057 0.601 RESID 39 (K): H 7.864 7.864 7.609 0.255 RESID 40 (L): N 120.940 120.940 119.982 0.958 RESID 40 (L): HA 4.110 4.110 3.931 0.179 RESID 40 (L): CA 57.940 57.940 58.249 -0.309 RESID 40 (L): CB 43.086 43.086 41.535 1.551 RESID 40 (L): H 7.831 7.831 8.135 -0.304 RESID 41 (K): N 117.563 117.563 118.954 -1.391 RESID 41 (K): HA 3.850 3.850 3.905 -0.055 RESID 41 (K): CA 60.080 60.080 59.486 0.594 RESID 41 (K): CB 32.503 32.503 31.774 0.729 RESID 41 (K): H 8.493 8.493 7.848 0.645 RESID 42 (A): N 121.396 121.396 121.806 -0.410 RESID 42 (A): HA 4.189 4.189 4.034 0.155 RESID 42 (A): CA 54.280 54.280 54.527 -0.247 RESID 42 (A): CB 17.900 17.900 18.290 -0.390 RESID 42 (A): H 7.918 7.918 7.694 0.224 RESID 43 (Q): N 116.883 116.883 117.528 -0.645 RESID 43 (Q): HA 4.136 4.136 4.095 0.041 RESID 43 (Q): CA 57.410 57.410 58.327 -0.916 RESID 43 (Q): CB 29.580 29.580 28.943 0.637 RESID 43 (Q): H 7.591 7.591 7.467 0.124 RESID 44 (L): N 119.828 119.828 117.705 2.123 RESID 44 (L): HA 4.208 4.208 4.030 0.178 RESID 44 (L): CA 56.077 56.077 56.554 -0.477 RESID 44 (L): CB 42.427 42.427 42.032 0.395 RESID 44 (L): H 7.574 7.574 7.643 -0.069 RESID 45 (G): N 106.906 106.906 105.700 1.206 RESID 45 (G): CA 44.524 44.524 43.366 1.158 RESID 45 (G): H 7.687 7.687 7.564 0.123 RESID 46 (P): HA 4.447 4.447 4.281 0.166 RESID 46 (P): CA 63.110 63.110 62.947 0.164 RESID 46 (P): CB 32.430 32.430 32.486 -0.056 RESID 47 (D): N 121.060 121.060 118.996 2.064 RESID 47 (D): HA 4.578 4.578 4.804 -0.226 RESID 47 (D): CA 54.482 54.482 54.040 0.442 RESID 47 (D): CB 41.003 41.003 42.594 -1.591 RESID 47 (D): H 8.446 8.446 8.487 -0.041 RESID 48 (E): N 123.347 123.347 123.835 -0.488 RESID 48 (E): HA 4.244 4.244 4.361 -0.117 RESID 48 (E): CA 56.930 56.930 56.269 0.661 RESID 48 (E): CB 30.547 30.547 30.887 -0.340 RESID 48 (E): H 8.577 8.577 8.519 0.058 RESID 49 (S): N 116.751 116.751 116.744 0.007 RESID 49 (S): HA 4.349 4.349 4.299 0.050 RESID 49 (S): CA 59.380 59.380 59.078 0.302 RESID 49 (S): CB 63.460 63.460 63.338 0.122 RESID 49 (S): H 8.399 8.399 8.084 0.315 RESID 50 (K): N 121.935 121.935 123.382 -1.447 RESID 50 (K): HA 4.441 4.441 4.279 0.162 RESID 50 (K): CA 56.520 56.520 55.832 0.688 RESID 50 (K): CB 30.455 30.455 32.197 -1.742 RESID 50 (K): H 8.058 8.058 8.063 -0.005 RESID 51 (Q): N 122.155 122.155 124.797 -2.642 RESID 51 (Q): HA 4.203 4.203 4.228 -0.025 RESID 51 (Q): CA 57.209 57.209 56.540 0.669 RESID 51 (Q): CB 30.788 30.788 29.634 1.154 RESID 51 (Q): H 8.273 8.273 8.416 -0.143 RESID 52 (K): N 122.761 122.761 119.462 3.299 RESID 52 (K): HA 4.315 4.315 4.011 0.304 RESID 52 (K): CA 56.480 56.480 57.170 -0.690 RESID 52 (K): CB 32.922 32.922 32.507 0.415 RESID 52 (K): H 8.251 8.251 8.566 -0.315 RESID 53 (F): N 121.326 121.326 119.270 2.056 RESID 53 (F): HA 4.644 4.644 4.725 -0.081 RESID 53 (F): CA 57.640 57.640 55.805 1.835 RESID 53 (F): CB 39.588 39.588 39.007 0.581 RESID 53 (F): H 8.153 8.153 7.662 0.491 RESID 54 (V): N 122.941 122.941 119.517 3.424 RESID 54 (V): HA 4.043 4.043 4.064 -0.021 RESID 54 (V): CA 61.980 61.980 62.309 -0.328 RESID 54 (V): CB 33.181 33.181 32.363 0.818 RESID 54 (V): H 7.960 7.960 7.938 0.022 RESID 55 (L): N 126.751 126.751 125.505 1.246 RESID 55 (L): HA 4.313 4.313 4.567 -0.254 RESID 55 (L): CA 55.060 55.060 53.877 1.183 RESID 55 (L): CB 42.315 42.315 42.821 -0.506 RESID 55 (L): H 8.226 8.226 8.241 -0.015 RESID 56 (K): N 123.614 123.614 124.595 -0.981 RESID 56 (K): HA 4.372 4.372 4.314 0.058 RESID 56 (K): CA 55.912 55.912 56.285 -0.373 RESID 56 (K): CB 33.191 33.191 32.704 0.487 RESID 56 (K): H 8.320 8.320 8.595 -0.275 RESID 57 (T): N 115.794 115.794 116.016 -0.222 RESID 57 (T): HA 4.349 4.349 4.617 -0.268 RESID 57 (T): CA 58.960 58.960 59.399 -0.439 RESID 57 (T): CB 70.740 70.740 69.169 1.571 RESID 57 (T): H 7.892 7.892 8.021 -0.129 RESID 59 (K): N 121.755 121.755 114.553 7.202 RESID 59 (K): HA 4.227 4.227 4.442 -0.215 RESID 59 (K): CA 56.520 56.520 55.129 1.391 RESID 59 (K): CB 33.094 33.094 35.201 -2.107 RESID 59 (K): H 8.300 8.300 7.338 0.962 RESID 60 (A): N 125.263 125.263 122.499 2.764 RESID 60 (A): HA 4.278 4.278 4.465 -0.187 RESID 60 (A): CA 52.864 52.864 52.773 0.091 RESID 60 (A): CB 18.980 18.980 19.267 -0.287 RESID 60 (A): H 8.290 8.290 8.552 -0.262 RESID 61 (L): N 121.255 121.255 119.988 1.267 RESID 61 (L): HA 4.280 4.280 4.114 0.166 RESID 61 (L): CA 55.585 55.585 56.969 -1.384 RESID 61 (L): CB 42.245 42.245 42.034 0.211 RESID 61 (L): H 8.144 8.144 8.079 0.065 RESID 62 (E): N 121.401 121.401 117.135 4.266 RESID 62 (E): HA 4.276 4.276 4.304 -0.028 RESID 62 (E): CA 56.930 56.930 56.356 0.574 RESID 62 (E): CB 30.235 30.235 31.060 -0.825 RESID 62 (E): H 8.266 8.266 7.886 0.380 RESID 64 (K): N 120.575 120.575 120.178 0.397 RESID 64 (K): HA 4.244 4.244 4.441 -0.197 RESID 64 (K): CA 56.085 56.085 55.968 0.117 RESID 64 (K): CB 29.470 29.470 33.284 -3.814 RESID 64 (K): H 8.106 8.106 8.346 -0.240 RESID 65 (I): N 122.492 122.492 116.419 6.073 RESID 65 (I): HA 4.140 4.140 4.405 -0.265 RESID 65 (I): CA 61.180 61.180 61.129 0.051 RESID 65 (I): CB 38.550 38.550 39.042 -0.492 RESID 65 (I): H 8.135 8.135 8.314 -0.179 RESID 66 (R): N 125.714 125.714 119.517 6.197 RESID 66 (R): HA 4.468 4.468 4.548 -0.080 RESID 66 (R): CA 56.067 56.067 55.448 0.619 RESID 66 (R): CB 31.026 31.026 30.085 0.941 RESID 66 (R): H 8.402 8.402 7.787 0.615 RESID 67 (T): N 115.622 115.622 115.311 0.311 RESID 67 (T): HA 4.445 4.445 4.646 -0.201 RESID 67 (T): CA 61.650 61.650 60.936 0.714 RESID 67 (T): CB 69.620 69.620 70.222 -0.603 RESID 67 (T): H 8.281 8.281 8.060 0.221 RESID 68 (T): N 116.774 116.774 111.560 5.214 RESID 68 (T): HA 4.503 4.503 4.435 0.068 RESID 68 (T): CA 61.050 61.050 63.620 -2.570 RESID 68 (T): CB 69.210 69.210 69.040 0.170 RESID 68 (T): H 8.076 8.076 8.426 -0.350 RESID 69 (E): N 124.048 124.048 121.903 2.145 RESID 69 (E): HA 4.376 4.376 4.434 -0.058 RESID 69 (E): CA 56.400 56.400 56.534 -0.134 RESID 69 (E): CB 30.618 30.618 30.392 0.226 RESID 69 (E): H 8.515 8.515 8.552 -0.037 RESID 70 (T): N 118.988 118.988 114.055 4.933 RESID 70 (T): HA 3.741 3.741 4.908 -1.167 RESID 70 (T): CA 64.680 64.680 61.397 3.283 RESID 70 (T): CB 68.770 68.770 71.307 -2.537 RESID 70 (T): H 8.259 8.259 7.358 0.901 RESID 71 (Q): N 125.858 125.858 129.064 -3.206 RESID 71 (Q): HA 4.294 4.294 4.371 -0.077 RESID 71 (Q): CA 57.400 57.400 57.534 -0.134 RESID 71 (Q): CB 32.071 32.071 30.643 1.428 RESID 71 (Q): H 8.795 8.795 9.262 -0.467 RESID 72 (V): N 113.505 113.505 111.029 2.476 RESID 72 (V): HA 4.898 4.898 5.141 -0.243 RESID 72 (V): CA 58.620 58.620 59.062 -0.442 RESID 72 (V): CB 35.404 35.404 35.369 0.035 RESID 72 (V): H 7.325 7.325 7.370 -0.045 RESID 73 (L): N 128.725 128.725 120.542 8.183 RESID 73 (L): HA 5.092 5.092 4.815 0.277 RESID 73 (L): CA 52.740 52.740 52.872 -0.132 RESID 73 (L): CB 45.081 45.081 46.066 -0.985 RESID 73 (L): H 8.170 8.170 7.931 0.239 RESID 74 (V): N 127.634 127.634 124.270 3.364 RESID 74 (V): HA 4.766 4.766 4.731 0.035 RESID 74 (V): CA 62.090 62.090 61.320 0.770 RESID 74 (V): CB 31.690 31.690 33.559 -1.869 RESID 74 (V): H 8.913 8.913 7.873 1.040 RESID 75 (A): N 132.602 132.602 128.970 3.632 RESID 75 (A): HA 4.807 4.807 4.801 0.006 RESID 75 (A): CA 50.900 50.900 50.885 0.015 RESID 75 (A): CB 23.920 23.920 21.551 2.369 RESID 75 (A): H 9.421 9.421 8.759 0.662 RESID 76 (S): N 111.274 111.274 118.853 -7.579 RESID 76 (S): HA 4.951 4.951 4.712 0.239 RESID 76 (S): CA 56.940 56.940 57.054 -0.114 RESID 76 (S): CB 65.960 65.960 64.460 1.500 RESID 76 (S): H 8.106 8.106 8.661 -0.555 RESID 77 (A): N 125.393 125.393 131.685 -6.292 RESID 77 (A): HA 4.461 4.461 4.499 -0.038 RESID 77 (A): CA 52.754 52.754 51.327 1.427 RESID 77 (A): CB 19.740 19.740 17.892 1.848 RESID 77 (A): H 9.004 9.004 8.836 0.168 RESID 78 (Q): N 116.290 116.290 120.382 -4.092 RESID 78 (Q): HA 4.443 4.443 4.478 -0.035 RESID 78 (Q): CA 56.630 56.630 55.620 1.010 RESID 78 (Q): CB 30.553 30.553 31.162 -0.609 RESID 78 (Q): H 7.985 7.985 7.573 0.412 RESID 81 (L): HA 4.563 4.563 4.422 0.141 RESID 81 (L): CA 47.000 47.000 54.720 -7.720 RESID 81 (L): CB 41.021 41.021 42.939 -1.918 RESID 82 (L): HA 4.798 4.798 4.581 0.217 RESID 83 (E): HA 3.906 3.906 4.000 -0.094 RESID 85 (R): N 119.948 119.948 118.695 1.253 RESID 85 (R): HA 3.871 3.871 4.119 -0.248 RESID 85 (R): CA 60.680 60.680 58.736 1.944 RESID 85 (R): CB 31.921 31.921 30.063 1.858 RESID 85 (R): H 8.229 8.229 7.684 0.545 RESID 86 (L): N 120.227 120.227 121.406 -1.179 RESID 86 (L): HA 3.826 3.826 4.033 -0.207 RESID 86 (L): CA 58.190 58.190 58.224 -0.034 RESID 86 (L): CB 41.588 41.588 41.961 -0.373 RESID 86 (L): H 8.459 8.459 7.992 0.467 RESID 87 (K): N 120.470 120.470 119.492 0.978 RESID 87 (K): HA 4.021 4.021 3.979 0.042 RESID 87 (K): CA 59.380 59.380 59.956 -0.576 RESID 87 (K): CB 32.898 32.898 32.332 0.566 RESID 87 (K): H 7.945 7.945 8.181 -0.236 RESID 88 (L): N 119.799 119.799 120.684 -0.885 RESID 88 (L): HA 4.207 4.207 3.974 0.233 RESID 88 (L): CA 57.680 57.680 58.078 -0.398 RESID 88 (L): CB 41.225 41.225 42.061 -0.836 RESID 88 (L): H 7.547 7.547 7.732 -0.185 RESID 89 (V): N 118.828 118.828 117.906 0.922 RESID 89 (V): HA 3.318 3.318 3.557 -0.239 RESID 89 (V): CA 67.750 67.750 67.223 0.527 RESID 89 (V): CB 31.378 31.378 31.364 0.014 RESID 89 (V): H 8.347 8.347 8.209 0.138 RESID 90 (S): N 114.835 114.835 116.053 -1.218 RESID 90 (S): HA 4.207 4.207 4.088 0.119 RESID 90 (S): CA 62.000 62.000 61.761 0.239 RESID 90 (S): CB 62.770 62.770 62.915 -0.145 RESID 90 (S): H 7.942 7.942 7.780 0.162 RESID 91 (E): HA 4.043 4.043 3.988 0.055 RESID 91 (E): CA 59.440 59.440 59.553 -0.113 RESID 91 (E): CB 30.234 30.234 29.559 0.675 RESID 92 (L): N 119.720 119.720 120.352 -0.632 RESID 92 (L): HA 3.948 3.948 3.970 -0.022 RESID 92 (L): CA 58.120 58.120 58.692 -0.572 RESID 92 (L): CB 40.576 40.576 41.955 -1.379 RESID 92 (L): H 8.379 8.379 8.394 -0.015 RESID 93 (Q): N 120.938 120.938 118.860 2.078 RESID 93 (Q): HA 4.553 4.553 4.127 0.426 RESID 93 (Q): CA 59.050 59.050 58.678 0.372 RESID 93 (Q): CB 27.980 27.980 28.575 -0.595 RESID 93 (Q): H 8.751 8.751 8.206 0.545 RESID 94 (D): N 122.442 122.442 119.238 3.204 RESID 94 (D): HA 4.459 4.459 4.545 -0.086 RESID 94 (D): CA 57.100 57.100 56.314 0.786 RESID 94 (D): CB 40.261 40.261 40.952 -0.691 RESID 94 (D): H 8.470 8.470 8.374 0.096 RESID 95 (A): N 120.437 120.437 120.819 -0.382 RESID 95 (A): HA 4.512 4.512 4.452 0.060 RESID 95 (A): CA 51.745 51.745 53.381 -1.636 RESID 95 (A): CB 20.020 20.020 19.805 0.215 RESID 95 (A): H 7.340 7.340 8.151 -0.811 RESID 96 (G): N 106.865 106.865 106.679 0.186 RESID 96 (G): CA 45.290 45.290 44.786 0.504 RESID 96 (G): H 7.987 7.987 8.013 -0.026 RESID 97 (I): N 122.489 122.489 118.328 4.161 RESID 97 (I): HA 4.254 4.254 4.443 -0.189 RESID 97 (I): CA 58.650 58.650 57.546 1.104 RESID 97 (I): CB 37.973 37.973 41.037 -3.064 RESID 97 (I): H 8.062 8.062 7.542 0.520 RESID 98 (K): N 127.459 127.459 122.015 5.444 RESID 98 (K): HA 4.507 4.507 4.399 0.108 RESID 98 (K): CA 55.921 55.921 55.517 0.404 RESID 98 (K): CB 31.434 31.434 31.126 0.308 RESID 98 (K): H 8.574 8.574 8.584 -0.010 RESID 99 (A): N 130.423 130.423 128.304 2.119 RESID 99 (A): HA 5.764 5.764 5.061 0.703 RESID 99 (A): CA 49.211 49.211 50.206 -0.996 RESID 99 (A): CB 24.870 24.870 20.974 3.896 RESID 99 (A): H 7.813 7.813 8.392 -0.579 RESID 100 (E): N 118.988 118.988 120.940 -1.952 RESID 100 (E): HA 4.835 4.835 4.558 0.277 RESID 100 (E): CA 54.706 54.706 55.060 -0.354 RESID 100 (E): CB 35.921 35.921 32.356 3.564 RESID 100 (E): H 8.226 8.226 8.467 -0.241 RESID 101 (L): N 120.024 120.024 120.244 -0.220 RESID 101 (L): HA 4.714 4.714 4.508 0.206 RESID 101 (L): CA 54.760 54.760 53.307 1.453 RESID 101 (L): CB 44.084 44.084 43.069 1.015 RESID 101 (L): H 8.478 8.478 8.221 0.257 RESID 102 (L): N 118.623 118.623 118.054 0.569 RESID 102 (L): HA 4.034 4.034 4.161 -0.127 RESID 102 (L): CA 58.460 58.460 56.060 2.400 RESID 102 (L): CB 41.225 41.225 41.573 -0.348 RESID 102 (L): H 8.763 8.763 7.914 0.849 RESID 103 (Y): N 115.970 115.970 117.731 -1.761 RESID 103 (Y): HA 4.582 4.582 4.452 0.130 RESID 103 (Y): CA 55.973 55.973 59.633 -3.659 RESID 103 (Y): CB 38.732 38.732 39.610 -0.878 RESID 103 (Y): H 7.378 7.378 8.322 -0.944 RESID 104 (K): N 120.577 120.577 118.507 2.070 RESID 104 (K): HA 4.139 4.139 4.450 -0.311 RESID 104 (K): CA 56.480 56.480 57.104 -0.624 RESID 104 (K): CB 32.922 32.922 35.003 -2.081 RESID 104 (K): H 7.906 7.906 7.945 -0.039 RESID 110 (L): HA 4.029 4.029 3.987 0.042 RESID 112 (Q): HA 3.999 3.999 4.200 -0.201 RESID 113 (L): N 120.147 120.147 121.012 -0.865 RESID 113 (L): HA 3.983 3.983 4.040 -0.057 RESID 113 (L): CA 58.420 58.420 58.076 0.344 RESID 113 (L): CB 40.593 40.593 41.987 -1.394 RESID 113 (L): H 8.365 8.365 8.881 -0.516 RESID 114 (Q): N 119.995 119.995 118.519 1.476 RESID 114 (Q): HA 4.037 4.037 3.770 0.267 RESID 114 (Q): CA 58.970 58.970 59.220 -0.250 RESID 114 (Q): CB 28.190 28.190 28.438 -0.248 RESID 114 (Q): H 8.126 8.126 8.336 -0.210 RESID 115 (Y): N 120.358 120.358 119.673 0.685 RESID 115 (Y): HA 4.295 4.295 4.570 -0.275 RESID 115 (Y): CA 61.030 61.030 61.654 -0.624 RESID 115 (Y): CB 37.769 37.769 38.772 -1.003 RESID 115 (Y): H 7.819 7.819 8.338 -0.519 RESID 116 (C): N 116.264 116.264 119.941 -3.677 RESID 116 (C): HA 3.816 3.816 3.929 -0.113 RESID 116 (C): CA 64.230 64.230 63.117 1.113 RESID 116 (C): CB 27.320 27.320 27.611 -0.291 RESID 116 (C): H 7.710 7.710 7.891 -0.181 RESID 117 (E): N 119.526 119.526 119.240 0.286 RESID 117 (E): HA 3.848 3.848 4.046 -0.198 RESID 117 (E): CA 59.150 59.150 59.201 -0.051 RESID 117 (E): CB 29.700 29.700 29.860 -0.160 RESID 117 (E): H 7.912 7.912 8.075 -0.163 RESID 118 (E): N 119.875 119.875 117.567 2.308 RESID 118 (E): HA 3.969 3.969 4.231 -0.262 RESID 118 (E): CA 58.780 58.780 58.267 0.513 RESID 118 (E): CB 29.810 29.810 29.954 -0.144 RESID 118 (E): H 7.988 7.988 7.732 0.256 RESID 119 (A): N 119.118 119.118 119.723 -0.605 RESID 119 (A): HA 4.166 4.166 4.007 0.159 RESID 119 (A): CA 52.654 52.654 52.578 0.076 RESID 119 (A): CB 19.080 19.080 19.024 0.056 RESID 119 (A): H 8.137 8.137 7.736 0.401 RESID 120 (G): N 106.604 106.604 104.121 2.483 RESID 120 (G): CA 46.377 46.377 43.740 2.637 RESID 120 (G): H 7.550 7.550 7.641 -0.091 RESID 121 (I): N 124.026 124.026 111.209 12.817 RESID 121 (I): HA 4.011 4.011 4.413 -0.402 RESID 121 (I): CA 63.050 63.050 62.401 0.649 RESID 121 (I): CB 40.051 40.051 36.316 3.735 RESID 121 (I): H 7.918 7.918 8.169 -0.251 RESID 123 (L): N 119.541 119.541 114.111 5.430 RESID 123 (L): HA 5.503 5.503 4.695 0.808 RESID 123 (L): CA 53.686 53.686 54.043 -0.357 RESID 123 (L): CB 47.057 47.057 47.181 -0.124 RESID 123 (L): H 6.973 6.973 7.680 -0.707 RESID 124 (V): N 119.580 119.580 117.492 2.088 RESID 124 (V): HA 5.036 5.036 4.954 0.082 RESID 124 (V): CA 59.580 59.580 60.652 -1.072 RESID 124 (V): CB 35.257 35.257 36.787 -1.530 RESID 124 (V): H 8.823 8.823 8.338 0.485 RESID 125 (A): N 130.810 130.810 125.705 5.105 RESID 125 (A): HA 5.156 5.156 4.997 0.159 RESID 125 (A): CA 49.195 49.195 51.445 -2.250 RESID 125 (A): CB 20.060 20.060 21.697 -1.637 RESID 125 (A): H 9.083 9.083 9.098 -0.015 RESID 126 (I): N 124.925 124.925 124.079 0.846 RESID 126 (I): HA 4.503 4.503 5.147 -0.644 RESID 126 (I): CA 60.960 60.960 59.685 1.275 RESID 126 (I): CB 39.805 39.805 40.802 -0.997 RESID 126 (I): H 9.564 9.564 7.671 1.893 RESID 127 (I): HA 4.643 4.643 4.351 0.292 RESID 127 (I): CA 59.440 59.440 60.372 -0.932 RESID 127 (I): CB 41.002 41.002 38.497 2.505 RESID 129 (E): N 121.547 121.547 118.039 3.508 RESID 129 (E): HA 3.948 3.948 4.484 -0.536 RESID 129 (E): CA 60.400 60.400 56.603 3.797 RESID 129 (E): CB 30.302 30.302 29.291 1.011 RESID 129 (E): H 9.035 9.035 8.228 0.807 RESID 130 (Q): N 120.221 120.221 121.146 -0.925 RESID 130 (Q): HA 3.877 3.877 4.123 -0.246 RESID 130 (Q): CA 58.420 58.420 59.382 -0.962 RESID 130 (Q): CB 28.400 28.400 28.671 -0.271 RESID 130 (Q): H 8.914 8.914 8.600 0.314 RESID 131 (E): N 120.680 120.680 119.680 1.000 RESID 131 (E): HA 3.939 3.939 4.233 -0.294 RESID 131 (E): CA 61.210 61.210 58.781 2.429 RESID 131 (E): CB 28.170 28.170 28.938 -0.768 RESID 131 (E): H 8.871 8.871 8.554 0.317 RESID 132 (L): N 118.303 118.303 118.116 0.187 RESID 132 (L): HA 4.362 4.362 4.238 0.124 RESID 132 (L): CA 56.116 56.116 57.689 -1.573 RESID 132 (L): CB 41.823 41.823 41.110 0.713 RESID 132 (L): H 8.152 8.152 8.220 -0.068 RESID 133 (K): N 120.924 120.924 118.231 2.693 RESID 133 (K): HA 4.081 4.081 4.145 -0.064 RESID 133 (K): CA 59.580 59.580 58.808 0.772 RESID 133 (K): CB 32.472 32.472 32.594 -0.122 RESID 133 (K): H 7.631 7.631 7.534 0.097 RESID 134 (D): N 118.256 118.256 117.397 0.859 RESID 134 (D): HA 4.669 4.669 4.614 0.055 RESID 134 (D): CA 55.151 55.151 55.757 -0.606 RESID 134 (D): CB 41.381 41.381 41.633 -0.252 RESID 134 (D): H 7.985 7.985 7.811 0.174 RESID 135 (G): N 109.383 109.383 106.869 2.514 RESID 135 (G): CA 46.563 46.563 45.127 1.435 RESID 135 (G): H 8.019 8.019 7.970 0.049 RESID 136 (V): N 117.112 117.112 121.016 -3.904 RESID 136 (V): HA 4.903 4.903 4.331 0.572 RESID 136 (V): CA 59.950 59.950 60.743 -0.793 RESID 136 (V): CB 35.885 35.885 34.487 1.398 RESID 136 (V): H 8.229 8.229 8.098 0.131 RESID 137 (I): N 121.971 121.971 122.736 -0.765 RESID 137 (I): HA 4.174 4.174 4.327 -0.153 RESID 137 (I): CA 58.560 58.560 60.580 -2.020 RESID 137 (I): CB 40.789 40.789 42.196 -1.407 RESID 137 (I): H 8.975 8.975 9.248 -0.273 RESID 138 (K): N 126.613 126.613 127.470 -0.857 RESID 138 (K): HA 4.924 4.924 5.049 -0.125 RESID 138 (K): CA 55.715 55.715 55.258 0.457 RESID 138 (K): CB 33.217 33.217 34.082 -0.865 RESID 138 (K): H 7.726 7.726 8.562 -0.836 RESID 139 (L): N 129.177 129.177 124.755 4.422 RESID 139 (L): HA 5.203 5.203 4.849 0.354 RESID 139 (L): CA 53.290 53.290 53.049 0.241 RESID 139 (L): CB 44.760 44.760 45.028 -0.268 RESID 139 (L): H 9.404 9.404 8.886 0.518 RESID 140 (R): N 128.243 128.243 127.373 0.870 RESID 140 (R): HA 5.262 5.262 4.641 0.621 RESID 140 (R): CA 53.685 53.685 55.371 -1.686 RESID 140 (R): CB 27.990 27.990 31.745 -3.756 RESID 140 (R): H 9.540 9.540 8.836 0.704 RESID 142 (V): N 129.670 129.670 123.349 6.321 RESID 142 (V): HA 3.547 3.547 3.630 -0.083 RESID 142 (V): CA 65.950 65.950 65.819 0.131 RESID 142 (V): CB 32.688 32.688 31.551 1.137 RESID 142 (V): H 8.336 8.336 7.695 0.641 RESID 143 (T): N 111.061 111.061 114.387 -3.326 RESID 143 (T): HA 4.157 4.157 4.114 0.043 RESID 143 (T): CA 69.400 69.400 64.531 4.869 RESID 143 (T): CB 70.020 70.020 68.891 1.128 RESID 143 (T): H 8.248 8.248 8.203 0.045 RESID 144 (S): N 115.158 115.158 115.544 -0.386 RESID 144 (S): HA 4.514 4.514 4.450 0.064 RESID 144 (S): CA 58.370 58.370 59.616 -1.246 RESID 144 (S): CB 64.500 64.500 63.697 0.803 RESID 144 (S): H 7.812 7.812 8.637 -0.825 RESID 145 (R): N 116.527 116.527 120.454 -3.927 RESID 145 (R): HA 3.826 3.826 4.499 -0.673 RESID 145 (R): CA 58.300 58.300 55.043 3.257 RESID 145 (R): CB 28.200 28.200 31.817 -3.616 RESID 145 (R): H 7.836 7.836 7.615 0.221 RESID 146 (E): N 119.889 119.889 117.659 2.230 RESID 146 (E): HA 4.269 4.269 4.431 -0.162 RESID 146 (E): CA 56.930 56.930 56.880 0.050 RESID 146 (E): CB 31.638 31.638 31.772 -0.134 RESID 146 (E): H 7.675 7.675 8.526 -0.851 RESID 147 (E): N 124.286 124.286 119.434 4.852 RESID 147 (E): HA 5.319 5.319 4.679 0.640 RESID 147 (E): CA 54.935 54.935 55.351 -0.416 RESID 147 (E): CB 33.740 33.740 33.069 0.671 RESID 147 (E): H 8.602 8.602 8.177 0.425 RESID 148 (V): N 120.587 120.587 120.927 -0.340 RESID 148 (V): HA 4.534 4.534 4.383 0.151 RESID 148 (V): CA 59.660 59.660 60.796 -1.136 RESID 148 (V): CB 35.690 35.690 36.517 -0.827 RESID 148 (V): H 8.536 8.536 7.996 0.540 RESID 149 (D): N 125.031 125.031 124.864 0.167 RESID 149 (D): HA 5.154 5.154 4.829 0.325 RESID 149 (D): CA 53.913 53.913 54.058 -0.145 RESID 149 (D): CB 40.781 40.781 41.566 -0.785 RESID 149 (D): H 8.411 8.411 8.383 0.028 RESID 150 (V): N 123.264 123.264 120.248 3.016 RESID 150 (V): HA 4.400 4.400 4.708 -0.308 RESID 150 (V): CA 59.640 59.640 59.758 -0.118 RESID 150 (V): CB 35.025 35.025 35.746 -0.721 RESID 150 (V): H 9.061 9.061 8.983 0.078 RESID 151 (R): N 125.112 125.112 119.417 5.695 RESID 151 (R): HA 4.408 4.408 4.681 -0.273 RESID 151 (R): CA 57.110 57.110 54.467 2.643 RESID 151 (R): CB 29.890 29.890 33.224 -3.334 RESID 151 (R): H 9.048 9.048 8.490 0.558 RESID 152 (R): N 124.828 124.828 126.645 -1.817 RESID 152 (R): HA 3.666 3.666 3.815 -0.149 RESID 152 (R): CA 60.030 60.030 60.881 -0.851 RESID 152 (R): CB 30.010 30.010 30.046 -0.036 RESID 152 (R): H 8.582 8.582 9.196 -0.614 RESID 153 (E): N 116.730 116.730 117.893 -1.163 RESID 153 (E): HA 4.200 4.200 4.007 0.193 RESID 153 (E): CA 58.970 58.970 60.083 -1.113 RESID 153 (E): CB 28.580 28.580 28.877 -0.297 RESID 153 (E): H 9.924 9.924 8.759 1.165 RESID 154 (D): N 119.318 119.318 118.993 0.325 RESID 154 (D): HA 5.018 5.018 4.410 0.608 RESID 154 (D): CA 54.392 54.392 57.353 -2.961 RESID 154 (D): CB 42.290 42.290 40.514 1.776 RESID 154 (D): H 7.758 7.758 8.092 -0.334 RESID 155 (L): N 121.863 121.863 121.634 0.229 RESID 155 (L): HA 3.815 3.815 4.103 -0.288 RESID 155 (L): CA 59.170 59.170 58.185 0.985 RESID 155 (L): CB 42.628 42.628 42.200 0.428 RESID 155 (L): H 7.315 7.315 8.388 -1.073 RESID 156 (V): N 118.555 118.555 119.095 -0.540 RESID 156 (V): HA 3.255 3.255 3.594 -0.339 RESID 156 (V): CA 67.660 67.660 66.621 1.039 RESID 156 (V): CB 31.230 31.230 31.752 -0.522 RESID 156 (V): H 8.490 8.490 8.006 0.484 RESID 157 (E): N 118.568 118.568 118.966 -0.398 RESID 157 (E): HA 3.910 3.910 4.040 -0.130 RESID 157 (E): CA 59.420 59.420 59.519 -0.099 RESID 157 (E): H 8.138 8.138 7.901 0.237 RESID 158 (E): N 118.484 118.484 119.582 -1.098 RESID 158 (E): HA 4.140 4.140 4.085 0.055 RESID 158 (E): CA 57.290 57.290 59.779 -2.489 RESID 158 (E): CB 29.474 29.474 29.621 -0.147 RESID 158 (E): H 8.138 8.138 8.044 0.094 RESID 159 (I): N 119.508 119.508 118.265 1.243 RESID 159 (I): HA 3.428 3.428 3.838 -0.410 RESID 159 (I): CA 65.890 65.890 64.312 1.578 RESID 159 (I): CB 30.000 30.000 37.493 -7.493 RESID 159 (I): H 8.482 8.482 7.912 0.570 RESID 160 (K): N 121.513 121.513 121.692 -0.179 RESID 160 (K): HA 3.778 3.778 3.921 -0.143 RESID 160 (K): CA 60.850 60.850 59.954 0.896 RESID 160 (K): CB 32.250 32.250 32.572 -0.322 RESID 160 (K): H 8.424 8.424 7.941 0.483 RESID 161 (R): N 118.966 118.966 115.979 2.987 RESID 161 (R): HA 4.069 4.069 4.131 -0.062 RESID 161 (R): CA 59.330 59.330 58.658 0.672 RESID 161 (R): CB 30.892 30.892 29.716 1.176 RESID 161 (R): H 8.248 8.248 8.198 0.050 RESID 162 (R): N 117.033 117.033 120.149 -3.116 RESID 162 (R): HA 4.242 4.242 4.096 0.146 RESID 162 (R): CA 58.058 58.058 59.356 -1.298 RESID 162 (R): CB 31.790 31.790 30.592 1.198 RESID 162 (R): H 7.811 7.811 7.936 -0.125 RESID 163 (T): N 108.588 108.588 107.495 1.093 RESID 163 (T): HA 4.549 4.549 4.412 0.137 RESID 163 (T): CA 61.820 61.820 61.839 -0.019 RESID 163 (T): CB 70.020 70.020 68.883 1.137 RESID 163 (T): H 7.831 7.831 7.940 -0.109 RESID 164 (G): N 110.640 110.640 109.358 1.282 RESID 164 (G): CA 45.713 45.713 44.671 1.042 RESID 164 (G): H 7.847 7.847 7.376 0.471 RESID 165 (Q): N 120.993 120.993 119.971 1.022 RESID 165 (Q): HA 3.942 3.942 4.058 -0.116 RESID 165 (Q): CA 56.077 56.077 55.425 0.652 RESID 165 (Q): CB 29.569 29.569 28.117 1.452 RESID 165 (Q): H 8.141 8.141 8.480 -0.339 RESID 167 (L): N 122.540 122.540 124.350 -1.810 RESID 167 (L): H 8.370 8.370 8.724 -0.354 RESID 168 (S): N 116.635 116.635 116.714 -0.079 RESID 168 (S): H 8.269 8.269 8.085 0.184 RESID 169 (I): N 122.767 122.767 120.735 2.032 RESID 169 (I): H 8.165 8.165 8.221 -0.056 N HA C CA CB H RESID 3 (R): 1.375 -0.060 ----- 0.387 0.198 -0.027 RESID 4 (A): 1.021 0.061 ----- 0.090 0.035 -0.420 RESID 5 (A): -0.852 0.137 ----- -0.097 0.163 0.437 RESID 6 (L): 3.445 0.163 ----- -0.224 0.801 0.046 RESID 7 (E): -0.482 -0.032 ----- 0.231 0.076 0.232 RESID 8 (E): 0.406 0.028 ----- 0.662 0.204 0.016 RESID 9 (L): -0.428 0.036 ----- 0.221 -0.135 0.183 RESID 10 (V): 0.744 -0.176 ----- 1.487 0.231 0.294 RESID 11 (K): 2.393 0.106 ----- -0.582 0.002 0.220 RESID 12 (L): 4.847 -0.019 ----- -0.076 0.702 0.683 RESID 13 (Q): 1.585 0.298 ----- -2.270 -1.778 0.867 RESID 14 (G): 2.113 ----- ----- 0.433 ----- -0.055 RESID 15 (E): 1.513 0.203 ----- -0.911 0.063 0.029 RESID 16 (R): 2.832 -0.015 ----- -0.229 -1.004 0.430 RESID 17 (V): -1.224 -0.316 ----- 0.839 0.550 -0.445 RESID 18 (R): -0.212 -0.133 ----- 0.249 0.324 -0.823 RESID 19 (G): 0.207 ----- ----- 0.397 ----- 0.422 RESID 20 (L): 1.811 -0.334 ----- 0.600 0.441 -0.366 RESID 21 (K): -2.652 0.201 ----- 0.166 0.436 -0.367 RESID 22 (Q): 3.502 -0.088 ----- 0.299 -0.504 0.545 RESID 23 (Q): -0.139 -0.017 ----- -1.581 -0.611 0.029 RESID 24 (K): 0.058 -0.566 ----- 1.784 -4.216 -0.267 RESID 25 (A): -2.208 0.134 ----- -1.165 3.106 -0.116 RESID 26 (S): 2.367 -0.049 ----- 0.535 1.352 -0.036 RESID 27 (A): 1.126 -0.095 ----- 1.180 0.414 0.119 RESID 28 (E): -1.325 -0.071 ----- 0.256 -0.238 0.093 RESID 29 (L): 2.411 0.125 ----- 0.281 -0.122 -0.311 RESID 30 (I): -1.413 -0.165 ----- 0.689 0.250 -1.004 RESID 31 (E): -1.196 0.097 ----- -0.368 0.022 0.012 RESID 32 (E): 0.428 0.174 ----- -0.305 0.212 -0.122 RESID 33 (E): 0.898 0.203 ----- -0.845 -1.411 -0.195 RESID 34 (V): 5.048 0.009 ----- 0.917 0.819 1.209 RESID 35 (A): 1.456 0.222 ----- 0.248 -0.961 -0.163 RESID 36 (K): -0.547 0.013 ----- 0.384 0.621 -0.054 RESID 37 (L): -0.207 -0.048 ----- 0.280 0.074 0.166 RESID 38 (L): 0.189 0.071 ----- 0.324 -0.117 0.883 RESID 39 (K): 1.212 0.069 ----- 0.415 0.601 0.255 RESID 40 (L): 0.958 0.179 ----- -0.309 1.551 -0.304 RESID 41 (K): -1.391 -0.055 ----- 0.594 0.729 0.645 RESID 42 (A): -0.410 0.155 ----- -0.247 -0.390 0.224 RESID 43 (Q): -0.645 0.041 ----- -0.916 0.637 0.124 RESID 44 (L): 2.123 0.178 ----- -0.477 0.395 -0.069 RESID 45 (G): 1.206 ----- ----- 1.158 ----- 0.123 RESID 46 (P): ----- 0.166 ----- 0.164 -0.056 ----- RESID 47 (D): 2.064 -0.226 ----- 0.442 -1.591 -0.041 RESID 48 (E): -0.488 -0.117 ----- 0.661 -0.340 0.058 RESID 49 (S): 0.007 0.050 ----- 0.302 0.122 0.315 RESID 50 (K): -1.447 0.162 ----- 0.688 -1.742 -0.005 RESID 51 (Q): -2.642 -0.025 ----- 0.669 1.154 -0.143 RESID 52 (K): 3.299 0.304 ----- -0.690 0.415 -0.315 RESID 53 (F): 2.056 -0.081 ----- 1.835 0.581 0.491 RESID 54 (V): 3.424 -0.021 ----- -0.328 0.818 0.022 RESID 55 (L): 1.246 -0.254 ----- 1.183 -0.506 -0.015 RESID 56 (K): -0.981 0.058 ----- -0.373 0.487 -0.275 RESID 57 (T): -0.222 -0.268 ----- -0.439 1.571 -0.129 RESID 59 (K): 7.202 -0.215 ----- 1.391 -2.107 0.962 RESID 60 (A): 2.764 -0.187 ----- 0.091 -0.287 -0.262 RESID 61 (L): 1.267 0.166 ----- -1.384 0.211 0.065 RESID 62 (E): 4.266 -0.028 ----- 0.574 -0.825 0.380 RESID 64 (K): 0.397 -0.197 ----- 0.117 -3.814 -0.240 RESID 65 (I): 6.073 -0.265 ----- 0.051 -0.492 -0.179 RESID 66 (R): 6.197 -0.080 ----- 0.619 0.941 0.615 RESID 67 (T): 0.311 -0.201 ----- 0.714 -0.603 0.221 RESID 68 (T): 5.214 0.068 ----- -2.570 0.170 -0.350 RESID 69 (E): 2.145 -0.058 ----- -0.134 0.226 -0.037 RESID 70 (T): 4.933 -1.167 ----- 3.283 -2.537 0.901 RESID 71 (Q): -3.206 -0.077 ----- -0.134 1.428 -0.467 RESID 72 (V): 2.476 -0.243 ----- -0.442 0.035 -0.045 RESID 73 (L): 8.183 0.277 ----- -0.132 -0.985 0.239 RESID 74 (V): 3.364 0.035 ----- 0.770 -1.869 1.040 RESID 75 (A): 3.632 0.006 ----- 0.015 2.369 0.662 RESID 76 (S): -7.579 0.239 ----- -0.114 1.500 -0.555 RESID 77 (A): -6.292 -0.038 ----- 1.427 1.848 0.168 RESID 78 (Q): -4.092 -0.035 ----- 1.010 -0.609 0.412 RESID 81 (L): ----- 0.141 ----- -7.720 -1.918 ----- RESID 82 (L): ----- 0.217 ----- ----- ----- ----- RESID 83 (E): ----- -0.094 ----- ----- ----- ----- RESID 85 (R): 1.253 -0.248 ----- 1.944 1.858 0.545 RESID 86 (L): -1.179 -0.207 ----- -0.034 -0.373 0.467 RESID 87 (K): 0.978 0.042 ----- -0.576 0.566 -0.236 RESID 88 (L): -0.885 0.233 ----- -0.398 -0.836 -0.185 RESID 89 (V): 0.922 -0.239 ----- 0.527 0.014 0.138 RESID 90 (S): -1.218 0.119 ----- 0.239 -0.145 0.162 RESID 91 (E): ----- 0.055 ----- -0.113 0.675 ----- RESID 92 (L): -0.632 -0.022 ----- -0.572 -1.379 -0.015 RESID 93 (Q): 2.078 0.426 ----- 0.372 -0.595 0.545 RESID 94 (D): 3.204 -0.086 ----- 0.786 -0.691 0.096 RESID 95 (A): -0.382 0.060 ----- -1.636 0.215 -0.811 RESID 96 (G): 0.186 ----- ----- 0.504 ----- -0.026 RESID 97 (I): 4.161 -0.189 ----- 1.104 -3.064 0.520 RESID 98 (K): 5.444 0.108 ----- 0.404 0.308 -0.010 RESID 99 (A): 2.119 0.703 ----- -0.996 3.896 -0.579 RESID 100 (E): -1.952 0.277 ----- -0.354 3.564 -0.241 RESID 101 (L): -0.220 0.206 ----- 1.453 1.015 0.257 RESID 102 (L): 0.569 -0.127 ----- 2.400 -0.348 0.849 RESID 103 (Y): -1.761 0.130 ----- -3.659 -0.878 -0.944 RESID 104 (K): 2.070 -0.311 ----- -0.624 -2.081 -0.039 RESID 110 (L): ----- 0.042 ----- ----- ----- ----- RESID 112 (Q): ----- -0.201 ----- ----- ----- ----- RESID 113 (L): -0.865 -0.057 ----- 0.344 -1.394 -0.516 RESID 114 (Q): 1.476 0.267 ----- -0.250 -0.248 -0.210 RESID 115 (Y): 0.685 -0.275 ----- -0.624 -1.003 -0.519 RESID 116 (C): -3.677 -0.113 ----- 1.113 -0.291 -0.181 RESID 117 (E): 0.286 -0.198 ----- -0.051 -0.160 -0.163 RESID 118 (E): 2.308 -0.262 ----- 0.513 -0.144 0.256 RESID 119 (A): -0.605 0.159 ----- 0.076 0.056 0.401 RESID 120 (G): 2.483 ----- ----- 2.637 ----- -0.091 RESID 121 (I): 12.817 -0.402 ----- 0.649 3.735 -0.251 RESID 123 (L): 5.430 0.808 ----- -0.357 -0.124 -0.707 RESID 124 (V): 2.088 0.082 ----- -1.072 -1.530 0.485 RESID 125 (A): 5.105 0.159 ----- -2.250 -1.637 -0.015 RESID 126 (I): 0.846 -0.644 ----- 1.275 -0.997 1.893 RESID 127 (I): ----- 0.292 ----- -0.932 2.505 ----- RESID 129 (E): 3.508 -0.536 ----- 3.797 1.011 0.807 RESID 130 (Q): -0.925 -0.246 ----- -0.962 -0.271 0.314 RESID 131 (E): 1.000 -0.294 ----- 2.429 -0.768 0.317 RESID 132 (L): 0.187 0.124 ----- -1.573 0.713 -0.068 RESID 133 (K): 2.693 -0.064 ----- 0.772 -0.122 0.097 RESID 134 (D): 0.859 0.055 ----- -0.606 -0.252 0.174 RESID 135 (G): 2.514 ----- ----- 1.435 ----- 0.049 RESID 136 (V): -3.904 0.572 ----- -0.793 1.398 0.131 RESID 137 (I): -0.765 -0.153 ----- -2.020 -1.407 -0.273 RESID 138 (K): -0.857 -0.125 ----- 0.457 -0.865 -0.836 RESID 139 (L): 4.422 0.354 ----- 0.241 -0.268 0.518 RESID 140 (R): 0.870 0.621 ----- -1.686 -3.756 0.704 RESID 142 (V): 6.321 -0.083 ----- 0.131 1.137 0.641 RESID 143 (T): -3.326 0.043 ----- 4.869 1.128 0.045 RESID 144 (S): -0.386 0.064 ----- -1.246 0.803 -0.825 RESID 145 (R): -3.927 -0.673 ----- 3.257 -3.616 0.221 RESID 146 (E): 2.230 -0.162 ----- 0.050 -0.134 -0.851 RESID 147 (E): 4.852 0.640 ----- -0.416 0.671 0.425 RESID 148 (V): -0.340 0.151 ----- -1.136 -0.827 0.540 RESID 149 (D): 0.167 0.325 ----- -0.145 -0.785 0.028 RESID 150 (V): 3.016 -0.308 ----- -0.118 -0.721 0.078 RESID 151 (R): 5.695 -0.273 ----- 2.643 -3.334 0.558 RESID 152 (R): -1.817 -0.149 ----- -0.851 -0.036 -0.614 RESID 153 (E): -1.163 0.193 ----- -1.113 -0.297 1.165 RESID 154 (D): 0.325 0.608 ----- -2.961 1.776 -0.334 RESID 155 (L): 0.229 -0.288 ----- 0.985 0.428 -1.073 RESID 156 (V): -0.540 -0.339 ----- 1.039 -0.522 0.484 RESID 157 (E): -0.398 -0.130 ----- -0.099 ----- 0.237 RESID 158 (E): -1.098 0.055 ----- -2.489 -0.147 0.094 RESID 159 (I): 1.243 -0.410 ----- 1.578 -7.493 0.570 RESID 160 (K): -0.179 -0.143 ----- 0.896 -0.322 0.483 RESID 161 (R): 2.987 -0.062 ----- 0.672 1.176 0.050 RESID 162 (R): -3.116 0.146 ----- -1.298 1.198 -0.125 RESID 163 (T): 1.093 0.137 ----- -0.019 1.137 -0.109 RESID 164 (G): 1.282 ----- ----- 1.042 ----- 0.471 RESID 165 (Q): 1.022 -0.116 ----- 0.652 1.452 -0.339 RESID 167 (L): -1.810 ----- ----- ----- ----- -0.354 RESID 168 (S): -0.079 ----- ----- ----- ----- 0.184 RESID 169 (I): 2.032 ----- ----- ----- ----- -0.056 DATA CS_STAT_INFO N RMS: 2.889 ppm Count: 145 Average Difference: -0.999 +/- 2.720 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 157 Average Difference: 0.016 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.373 ppm Count: 146 Average Difference: -0.108 +/- 1.373 ppm DATA CS_STAT_INFO CB RMS: 1.484 ppm Count: 138 Average Difference: 0.098 +/- 1.486 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 145 Average Difference: -0.074 +/- 0.466 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.329 120.329 121.660 -1.331 RESID 2 (E): HA 4.142 4.142 4.284 -0.142 RESID 2 (E): CA 59.070 59.070 58.055 1.015 RESID 2 (E): CB 29.500 29.500 30.160 -0.660 RESID 2 (E): H 8.498 8.498 8.836 -0.338 RESID 3 (R): N 121.547 121.547 119.314 2.233 RESID 3 (R): HA 4.024 4.024 4.037 -0.013 RESID 3 (R): CA 59.240 59.240 59.710 -0.470 RESID 3 (R): CB 29.950 29.950 29.887 0.063 RESID 3 (R): H 8.238 8.238 8.427 -0.189 RESID 4 (A): N 121.449 121.449 119.840 1.609 RESID 4 (A): HA 4.203 4.203 4.151 0.052 RESID 4 (A): CA 55.039 55.039 54.877 0.162 RESID 4 (A): CB 17.910 17.910 18.145 -0.235 RESID 4 (A): H 8.068 8.068 8.437 -0.369 RESID 5 (A): N 121.000 121.000 121.650 -0.650 RESID 5 (A): HA 4.218 4.218 4.355 -0.137 RESID 5 (A): CA 54.743 54.743 54.603 0.140 RESID 5 (A): CB 18.410 18.410 18.573 -0.163 RESID 5 (A): H 7.831 7.831 7.628 0.203 RESID 6 (L): N 121.402 121.402 117.656 3.746 RESID 6 (L): HA 4.161 4.161 4.107 0.054 RESID 6 (L): CA 57.950 57.950 58.103 -0.153 RESID 6 (L): CB 42.041 42.041 41.355 0.686 RESID 6 (L): H 7.919 7.919 7.704 0.215 RESID 7 (E): N 119.203 119.203 120.297 -1.094 RESID 7 (E): HA 3.858 3.858 3.891 -0.033 RESID 7 (E): CA 60.230 60.230 60.199 0.031 RESID 7 (E): CB 29.540 29.540 29.646 -0.106 RESID 7 (E): H 8.706 8.706 8.151 0.555 RESID 8 (E): N 120.194 120.194 118.337 1.857 RESID 8 (E): HA 4.195 4.195 4.113 0.082 RESID 8 (E): CA 59.170 59.170 58.750 0.420 RESID 8 (E): CB 29.460 29.460 29.212 0.248 RESID 8 (E): H 7.761 7.761 7.970 -0.209 RESID 9 (L): N 120.526 120.526 121.614 -1.088 RESID 9 (L): HA 4.164 4.164 4.093 0.071 RESID 9 (L): CA 58.120 58.120 57.803 0.317 RESID 9 (L): CB 41.788 41.788 41.910 -0.122 RESID 9 (L): H 7.913 7.913 7.629 0.284 RESID 10 (V): N 120.804 120.804 119.550 1.254 RESID 10 (V): HA 3.457 3.457 3.659 -0.202 RESID 10 (V): CA 67.030 67.030 65.431 1.599 RESID 10 (V): CB 32.047 32.047 31.909 0.138 RESID 10 (V): H 8.570 8.570 8.353 0.217 RESID 11 (K): N 123.175 123.175 120.522 2.653 RESID 11 (K): HA 4.044 4.044 3.907 0.137 RESID 11 (K): CA 59.870 59.870 60.333 -0.463 RESID 11 (K): CB 32.392 32.392 32.298 0.094 RESID 11 (K): H 7.909 7.909 7.716 0.193 RESID 12 (L): N 120.772 120.772 116.195 4.577 RESID 12 (L): HA 4.106 4.106 4.123 -0.017 RESID 12 (L): CA 57.920 57.920 58.125 -0.205 RESID 12 (L): CB 41.837 41.837 41.135 0.702 RESID 12 (L): H 8.436 8.436 7.802 0.634 RESID 13 (Q): N 121.677 121.677 120.286 1.391 RESID 13 (Q): HA 4.334 4.334 4.098 0.236 RESID 13 (Q): CA 57.400 57.400 59.344 -1.944 RESID 13 (Q): CB 26.520 26.520 28.603 -2.083 RESID 13 (Q): H 8.710 8.710 7.859 0.851 RESID 14 (G): N 109.543 109.543 108.132 1.411 RESID 14 (G): CA 47.563 47.563 46.886 0.676 RESID 14 (G): H 8.714 8.714 8.665 0.049 RESID 15 (E): N 123.144 123.144 122.344 0.800 RESID 15 (E): HA 4.148 4.148 3.947 0.201 RESID 15 (E): CA 58.970 58.970 59.879 -0.909 RESID 15 (E): CB 29.460 29.460 29.445 0.015 RESID 15 (E): H 7.913 7.913 7.866 0.047 RESID 16 (R): N 123.135 123.135 119.406 3.729 RESID 16 (R): HA 4.138 4.138 4.122 0.016 RESID 16 (R): CA 58.970 58.970 59.119 -0.149 RESID 16 (R): CB 29.400 29.400 30.073 -0.673 RESID 16 (R): H 8.104 8.104 7.824 0.280 RESID 17 (V): N 119.501 119.501 120.064 -0.563 RESID 17 (V): HA 3.413 3.413 3.722 -0.309 RESID 17 (V): CA 67.450 67.450 65.826 1.624 RESID 17 (V): CB 32.058 32.058 31.548 0.510 RESID 17 (V): H 8.192 8.192 7.939 0.253 RESID 18 (R): N 119.372 119.372 119.328 0.044 RESID 18 (R): HA 3.934 3.934 4.074 -0.140 RESID 18 (R): CA 60.060 60.060 59.425 0.635 RESID 18 (R): CB 30.272 30.272 29.575 0.697 RESID 18 (R): H 7.980 7.980 8.688 -0.708 RESID 19 (G): N 107.241 107.241 107.832 -0.591 RESID 19 (G): CA 47.362 47.362 47.164 0.198 RESID 19 (G): H 8.362 8.362 7.879 0.483 RESID 20 (L): N 122.627 122.627 119.595 3.032 RESID 20 (L): HA 4.049 4.049 4.322 -0.273 RESID 20 (L): CA 57.890 57.890 57.537 0.353 RESID 20 (L): CB 42.420 42.420 41.569 0.851 RESID 20 (L): H 8.049 8.049 7.713 0.336 RESID 21 (K): N 118.255 118.255 120.534 -2.279 RESID 21 (K): HA 4.058 4.058 3.847 0.211 RESID 21 (K): CA 60.010 60.010 59.680 0.330 RESID 21 (K): CB 32.594 32.594 32.035 0.559 RESID 21 (K): H 8.123 8.123 8.576 -0.453 RESID 22 (Q): N 121.183 121.183 116.883 4.300 RESID 22 (Q): HA 4.087 4.087 4.192 -0.105 RESID 22 (Q): CA 58.760 58.760 58.383 0.377 RESID 22 (Q): CB 28.600 28.600 29.120 -0.520 RESID 22 (Q): H 8.234 8.234 7.615 0.619 RESID 23 (Q): N 116.219 116.219 118.284 -2.065 RESID 23 (Q): HA 4.263 4.263 4.266 -0.003 RESID 23 (Q): CA 55.678 55.678 57.396 -1.718 RESID 23 (Q): CB 29.270 29.270 29.661 -0.391 RESID 23 (Q): H 7.820 7.820 7.923 -0.103 RESID 24 (K): N 117.349 117.349 116.203 1.146 RESID 24 (K): HA 3.912 3.912 4.486 -0.574 RESID 24 (K): CA 57.030 57.030 55.691 1.339 RESID 24 (K): CB 28.850 28.850 33.677 -4.827 RESID 24 (K): H 7.884 7.884 8.057 -0.173 RESID 25 (A): N 119.909 119.909 121.424 -1.515 RESID 25 (A): HA 4.279 4.279 4.025 0.254 RESID 25 (A): CA 52.020 52.020 53.251 -1.231 RESID 25 (A): CB 21.320 21.320 17.142 4.178 RESID 25 (A): H 7.620 7.620 7.866 -0.246 RESID 26 (S): N 113.188 113.188 114.896 -1.708 RESID 26 (S): HA 4.244 4.244 4.087 0.157 RESID 26 (S): CA 58.390 58.390 61.133 -2.743 RESID 26 (S): CB 63.830 63.830 63.659 0.171 RESID 26 (S): H 8.228 8.228 8.059 0.169 RESID 27 (A): N 127.550 127.550 121.489 6.061 RESID 27 (A): HA 3.984 3.984 3.914 0.070 RESID 27 (A): CA 55.582 55.582 54.042 1.540 RESID 27 (A): CB 18.770 18.770 17.202 1.568 RESID 27 (A): H 8.769 8.769 8.117 0.652 RESID 28 (E): N 117.317 117.317 119.740 -2.423 RESID 28 (E): HA 4.074 4.074 4.081 -0.007 RESID 28 (E): CA 59.700 59.700 59.262 0.438 RESID 28 (E): CB 29.080 29.080 29.747 -0.666 RESID 28 (E): H 8.830 8.830 8.055 0.775 RESID 29 (L): N 122.971 122.971 116.200 6.771 RESID 29 (L): HA 4.311 4.311 4.382 -0.071 RESID 29 (L): CA 57.570 57.570 57.345 0.225 RESID 29 (L): CB 41.605 41.605 41.336 0.269 RESID 29 (L): H 7.401 7.401 7.996 -0.595 RESID 30 (I): N 118.784 118.784 120.120 -1.336 RESID 30 (I): HA 3.397 3.397 3.626 -0.229 RESID 30 (I): CA 66.310 66.310 65.426 0.884 RESID 30 (I): CB 37.823 37.823 37.463 0.360 RESID 30 (I): H 8.019 8.019 7.808 0.211 RESID 31 (E): N 118.215 118.215 119.312 -1.097 RESID 31 (E): HA 3.968 3.968 4.021 -0.053 RESID 31 (E): CA 59.840 59.840 59.695 0.145 RESID 31 (E): CB 29.440 29.440 29.387 0.053 RESID 31 (E): H 8.367 8.367 8.384 -0.017 RESID 32 (E): N 120.284 120.284 119.351 0.933 RESID 32 (E): HA 4.154 4.154 3.996 0.158 RESID 32 (E): CA 59.380 59.380 59.738 -0.358 RESID 32 (E): CB 29.840 29.840 29.613 0.227 RESID 32 (E): H 7.667 7.667 7.866 -0.199 RESID 33 (E): N 120.010 120.010 118.737 1.273 RESID 33 (E): HA 4.218 4.218 4.155 0.063 RESID 33 (E): CA 58.380 58.380 58.952 -0.572 RESID 33 (E): CB 28.180 28.180 29.563 -1.383 RESID 33 (E): H 8.156 8.156 8.119 0.037 RESID 34 (V): N 125.322 125.322 120.473 4.849 RESID 34 (V): HA 3.642 3.642 3.691 -0.049 RESID 34 (V): CA 66.850 66.850 66.610 0.240 RESID 34 (V): CB 31.840 31.840 31.051 0.789 RESID 34 (V): H 9.243 9.243 7.997 1.246 RESID 35 (A): N 123.214 123.214 121.531 1.683 RESID 35 (A): HA 4.098 4.098 4.019 0.079 RESID 35 (A): CA 55.742 55.742 55.361 0.381 RESID 35 (A): CB 17.250 17.250 18.396 -1.146 RESID 35 (A): H 8.160 8.160 8.133 0.027 RESID 36 (K): N 117.979 117.979 119.382 -1.403 RESID 36 (K): HA 3.995 3.995 3.986 0.009 RESID 36 (K): CA 59.800 59.800 59.408 0.392 RESID 36 (K): CB 32.862 32.862 32.262 0.600 RESID 36 (K): H 7.607 7.607 7.660 -0.053 RESID 37 (L): N 120.957 120.957 120.936 0.021 RESID 37 (L): HA 4.003 4.003 4.005 -0.002 RESID 37 (L): CA 58.510 58.510 58.860 -0.350 RESID 37 (L): CB 42.030 42.030 41.965 0.065 RESID 37 (L): H 7.762 7.762 8.410 -0.648 RESID 38 (L): N 118.910 118.910 119.763 -0.853 RESID 38 (L): HA 3.976 3.976 3.932 0.044 RESID 38 (L): CA 58.270 58.270 58.190 0.080 RESID 38 (L): CB 40.958 40.958 40.925 0.033 RESID 38 (L): H 8.636 8.636 7.824 0.812 RESID 39 (K): N 120.804 120.804 119.026 1.778 RESID 39 (K): HA 4.080 4.080 4.103 -0.023 RESID 39 (K): CA 59.451 59.451 58.626 0.825 RESID 39 (K): CB 32.658 32.658 32.350 0.308 RESID 39 (K): H 7.864 7.864 8.009 -0.145 RESID 40 (L): N 120.940 120.940 120.708 0.232 RESID 40 (L): HA 4.110 4.110 3.970 0.140 RESID 40 (L): CA 57.940 57.940 58.531 -0.591 RESID 40 (L): CB 43.086 43.086 41.788 1.298 RESID 40 (L): H 7.831 7.831 8.280 -0.449 RESID 41 (K): N 117.563 117.563 118.883 -1.320 RESID 41 (K): HA 3.850 3.850 3.985 -0.135 RESID 41 (K): CA 60.080 60.080 59.492 0.588 RESID 41 (K): CB 32.503 32.503 31.942 0.561 RESID 41 (K): H 8.493 8.493 8.518 -0.025 RESID 42 (A): N 121.396 121.396 121.794 -0.398 RESID 42 (A): HA 4.189 4.189 4.183 0.006 RESID 42 (A): CA 54.280 54.280 54.408 -0.129 RESID 42 (A): CB 17.900 17.900 17.902 -0.002 RESID 42 (A): H 7.918 7.918 7.679 0.239 RESID 43 (Q): N 116.883 116.883 117.261 -0.378 RESID 43 (Q): HA 4.136 4.136 4.114 0.022 RESID 43 (Q): CA 57.410 57.410 58.233 -0.824 RESID 43 (Q): CB 29.580 29.580 29.312 0.268 RESID 43 (Q): H 7.591 7.591 7.526 0.065 RESID 44 (L): N 119.828 119.828 118.014 1.814 RESID 44 (L): HA 4.208 4.208 4.014 0.194 RESID 44 (L): CA 56.077 56.077 56.745 -0.668 RESID 44 (L): CB 42.427 42.427 41.706 0.721 RESID 44 (L): H 7.574 7.574 7.651 -0.077 RESID 45 (G): N 106.906 106.906 106.286 0.620 RESID 45 (G): CA 44.524 44.524 44.763 -0.239 RESID 45 (G): H 7.687 7.687 7.489 0.198 RESID 46 (P): HA 4.447 4.447 4.365 0.082 RESID 46 (P): CA 63.110 63.110 62.738 0.372 RESID 46 (P): CB 32.430 32.430 32.104 0.326 RESID 47 (D): N 121.060 121.060 119.903 1.157 RESID 47 (D): HA 4.578 4.578 4.731 -0.153 RESID 47 (D): CA 54.482 54.482 54.393 0.089 RESID 47 (D): CB 41.003 41.003 41.537 -0.534 RESID 47 (D): H 8.446 8.446 8.481 -0.035 RESID 48 (E): N 123.347 123.347 124.602 -1.255 RESID 48 (E): HA 4.244 4.244 4.291 -0.047 RESID 48 (E): CA 56.930 56.930 56.532 0.397 RESID 48 (E): CB 30.547 30.547 30.924 -0.377 RESID 48 (E): H 8.577 8.577 8.811 -0.234 RESID 49 (S): N 116.751 116.751 115.190 1.561 RESID 49 (S): HA 4.349 4.349 4.255 0.094 RESID 49 (S): CA 59.380 59.380 59.985 -0.605 RESID 49 (S): CB 63.460 63.460 63.546 -0.086 RESID 49 (S): H 8.399 8.399 8.222 0.177 RESID 50 (K): N 121.935 121.935 122.921 -0.986 RESID 50 (K): HA 4.441 4.441 4.232 0.209 RESID 50 (K): CA 56.520 56.520 57.725 -1.205 RESID 50 (K): CB 30.455 30.455 32.833 -2.378 RESID 50 (K): H 8.058 8.058 7.795 0.263 RESID 51 (Q): N 122.155 122.155 121.067 1.088 RESID 51 (Q): HA 4.203 4.203 4.517 -0.314 RESID 51 (Q): CA 57.209 57.209 55.592 1.617 RESID 51 (Q): CB 30.788 30.788 29.360 1.429 RESID 51 (Q): H 8.273 8.273 8.397 -0.124 RESID 52 (K): N 122.761 122.761 120.843 1.918 RESID 52 (K): HA 4.315 4.315 4.653 -0.338 RESID 52 (K): CA 56.480 56.480 56.472 0.008 RESID 52 (K): CB 32.922 32.922 33.619 -0.697 RESID 52 (K): H 8.251 8.251 7.914 0.337 RESID 53 (F): N 121.326 121.326 118.858 2.468 RESID 53 (F): HA 4.644 4.644 4.211 0.433 RESID 53 (F): CA 57.640 57.640 58.788 -1.148 RESID 53 (F): CB 39.588 39.588 38.203 1.385 RESID 53 (F): H 8.153 8.153 8.888 -0.735 RESID 54 (V): N 122.941 122.941 119.991 2.950 RESID 54 (V): HA 4.043 4.043 4.216 -0.173 RESID 54 (V): CA 61.980 61.980 62.213 -0.233 RESID 54 (V): CB 33.181 33.181 31.942 1.239 RESID 54 (V): H 7.960 7.960 7.962 -0.002 RESID 55 (L): N 126.751 126.751 126.002 0.749 RESID 55 (L): HA 4.313 4.313 4.495 -0.182 RESID 55 (L): CA 55.060 55.060 55.214 -0.154 RESID 55 (L): CB 42.315 42.315 43.359 -1.044 RESID 55 (L): H 8.226 8.226 8.614 -0.388 RESID 56 (K): N 123.614 123.614 121.307 2.307 RESID 56 (K): HA 4.372 4.372 4.546 -0.174 RESID 56 (K): CA 55.912 55.912 56.063 -0.151 RESID 56 (K): CB 33.191 33.191 33.699 -0.508 RESID 56 (K): H 8.320 8.320 8.012 0.308 RESID 57 (T): N 115.794 115.794 114.016 1.778 RESID 57 (T): HA 4.349 4.349 4.692 -0.343 RESID 57 (T): CA 58.960 58.960 58.773 0.187 RESID 57 (T): CB 70.740 70.740 69.788 0.952 RESID 57 (T): H 7.892 7.892 8.151 -0.259 RESID 59 (K): N 121.755 121.755 121.901 -0.146 RESID 59 (K): HA 4.227 4.227 4.456 -0.229 RESID 59 (K): CA 56.520 56.520 56.102 0.418 RESID 59 (K): CB 33.094 33.094 32.360 0.734 RESID 59 (K): H 8.300 8.300 8.334 -0.034 RESID 60 (A): N 125.263 125.263 127.064 -1.801 RESID 60 (A): HA 4.278 4.278 4.361 -0.083 RESID 60 (A): CA 52.864 52.864 52.212 0.652 RESID 60 (A): CB 18.980 18.980 19.242 -0.262 RESID 60 (A): H 8.290 8.290 8.737 -0.447 RESID 61 (L): N 121.255 121.255 122.179 -0.924 RESID 61 (L): HA 4.280 4.280 4.280 0.000 RESID 61 (L): CA 55.585 55.585 54.474 1.111 RESID 61 (L): CB 42.245 42.245 42.641 -0.396 RESID 61 (L): H 8.144 8.144 8.009 0.135 RESID 62 (E): N 121.401 121.401 120.382 1.019 RESID 62 (E): HA 4.276 4.276 4.474 -0.198 RESID 62 (E): CA 56.930 56.930 55.804 1.125 RESID 62 (E): CB 30.235 30.235 30.360 -0.125 RESID 62 (E): H 8.266 8.266 8.345 -0.079 RESID 64 (K): N 120.575 120.575 120.459 0.116 RESID 64 (K): HA 4.244 4.244 4.687 -0.443 RESID 64 (K): CA 56.085 56.085 57.358 -1.273 RESID 64 (K): CB 29.470 29.470 33.196 -3.726 RESID 64 (K): H 8.106 8.106 8.504 -0.398 RESID 65 (I): N 122.492 122.492 118.309 4.183 RESID 65 (I): HA 4.140 4.140 4.177 -0.037 RESID 65 (I): CA 61.180 61.180 61.835 -0.655 RESID 65 (I): CB 38.550 38.550 38.580 -0.030 RESID 65 (I): H 8.135 8.135 7.753 0.382 RESID 66 (R): N 125.714 125.714 126.322 -0.608 RESID 66 (R): HA 4.468 4.468 4.404 0.064 RESID 66 (R): CA 56.067 56.067 57.252 -1.185 RESID 66 (R): CB 31.026 31.026 30.657 0.369 RESID 66 (R): H 8.402 8.402 8.713 -0.311 RESID 67 (T): N 115.622 115.622 111.874 3.748 RESID 67 (T): HA 4.445 4.445 4.412 0.033 RESID 67 (T): CA 61.650 61.650 62.791 -1.141 RESID 67 (T): CB 69.620 69.620 69.419 0.201 RESID 67 (T): H 8.281 8.281 7.694 0.587 RESID 68 (T): N 116.774 116.774 119.975 -3.201 RESID 68 (T): HA 4.503 4.503 4.408 0.095 RESID 68 (T): CA 61.050 61.050 63.315 -2.265 RESID 68 (T): CB 69.210 69.210 68.759 0.451 RESID 68 (T): H 8.076 8.076 8.583 -0.507 RESID 69 (E): N 124.048 124.048 120.848 3.200 RESID 69 (E): HA 4.376 4.376 4.475 -0.099 RESID 69 (E): CA 56.400 56.400 56.173 0.227 RESID 69 (E): CB 30.618 30.618 30.363 0.255 RESID 69 (E): H 8.515 8.515 8.127 0.388 RESID 70 (T): N 118.988 118.988 112.187 6.801 RESID 70 (T): HA 3.741 3.741 4.315 -0.574 RESID 70 (T): CA 64.680 64.680 62.687 1.993 RESID 70 (T): CB 68.770 68.770 69.421 -0.651 RESID 70 (T): H 8.259 8.259 7.914 0.345 RESID 71 (Q): N 125.858 125.858 126.198 -0.340 RESID 71 (Q): HA 4.294 4.294 4.424 -0.130 RESID 71 (Q): CA 57.400 57.400 58.323 -0.923 RESID 71 (Q): CB 32.071 32.071 30.332 1.739 RESID 71 (Q): H 8.795 8.795 8.623 0.172 RESID 72 (V): N 113.505 113.505 111.681 1.824 RESID 72 (V): HA 4.898 4.898 5.292 -0.394 RESID 72 (V): CA 58.620 58.620 59.059 -0.439 RESID 72 (V): CB 35.404 35.404 34.483 0.921 RESID 72 (V): H 7.325 7.325 7.453 -0.128 RESID 73 (L): N 128.725 128.725 122.494 6.231 RESID 73 (L): HA 5.092 5.092 5.085 0.007 RESID 73 (L): CA 52.740 52.740 53.292 -0.552 RESID 73 (L): CB 45.081 45.081 44.946 0.136 RESID 73 (L): H 8.170 8.170 8.008 0.162 RESID 74 (V): N 127.634 127.634 125.901 1.733 RESID 74 (V): HA 4.766 4.766 4.058 0.708 RESID 74 (V): CA 62.090 62.090 63.169 -1.079 RESID 74 (V): CB 31.690 31.690 31.441 0.249 RESID 74 (V): H 8.913 8.913 8.063 0.850 RESID 75 (A): N 132.602 132.602 130.956 1.646 RESID 75 (A): HA 4.807 4.807 4.724 0.083 RESID 75 (A): CA 50.900 50.900 50.523 0.377 RESID 75 (A): CB 23.920 23.920 22.599 1.321 RESID 75 (A): H 9.421 9.421 8.998 0.423 RESID 76 (S): N 111.274 111.274 114.881 -3.607 RESID 76 (S): HA 4.951 4.951 5.063 -0.112 RESID 76 (S): CA 56.940 56.940 56.677 0.263 RESID 76 (S): CB 65.960 65.960 66.547 -0.587 RESID 76 (S): H 8.106 8.106 8.155 -0.049 RESID 77 (A): N 125.393 125.393 122.504 2.889 RESID 77 (A): HA 4.461 4.461 4.643 -0.182 RESID 77 (A): CA 52.754 52.754 51.521 1.233 RESID 77 (A): CB 19.740 19.740 20.990 -1.250 RESID 77 (A): H 9.004 9.004 8.002 1.002 RESID 78 (Q): N 116.290 116.290 122.102 -5.812 RESID 78 (Q): HA 4.443 4.443 3.867 0.576 RESID 78 (Q): CA 56.630 56.630 58.337 -1.707 RESID 78 (Q): CB 30.553 30.553 27.805 2.748 RESID 78 (Q): H 7.985 7.985 8.733 -0.748 RESID 81 (L): HA 4.563 4.563 4.677 -0.114 RESID 81 (L): CA 47.000 47.000 54.872 -7.872 RESID 81 (L): CB 41.021 41.021 44.381 -3.360 RESID 82 (L): HA 4.798 4.798 4.519 0.279 RESID 83 (E): HA 3.906 3.906 4.047 -0.141 RESID 85 (R): N 119.948 119.948 119.588 0.360 RESID 85 (R): HA 3.871 3.871 4.097 -0.226 RESID 85 (R): CA 60.680 60.680 58.930 1.750 RESID 85 (R): CB 31.921 31.921 29.568 2.353 RESID 85 (R): H 8.229 8.229 7.919 0.310 RESID 86 (L): N 120.227 120.227 120.140 0.087 RESID 86 (L): HA 3.826 3.826 4.027 -0.201 RESID 86 (L): CA 58.190 58.190 58.023 0.167 RESID 86 (L): CB 41.588 41.588 41.623 -0.035 RESID 86 (L): H 8.459 8.459 8.143 0.316 RESID 87 (K): N 120.470 120.470 119.923 0.547 RESID 87 (K): HA 4.021 4.021 4.106 -0.085 RESID 87 (K): CA 59.380 59.380 58.937 0.443 RESID 87 (K): CB 32.898 32.898 32.089 0.809 RESID 87 (K): H 7.945 7.945 7.877 0.068 RESID 88 (L): N 119.799 119.799 120.645 -0.846 RESID 88 (L): HA 4.207 4.207 4.065 0.142 RESID 88 (L): CA 57.680 57.680 58.236 -0.556 RESID 88 (L): CB 41.225 41.225 42.093 -0.868 RESID 88 (L): H 7.547 7.547 8.245 -0.698 RESID 89 (V): N 118.828 118.828 115.469 3.359 RESID 89 (V): HA 3.318 3.318 3.699 -0.381 RESID 89 (V): CA 67.750 67.750 65.545 2.205 RESID 89 (V): CB 31.378 31.378 30.453 0.925 RESID 89 (V): H 8.347 8.347 8.296 0.051 RESID 90 (S): N 114.835 114.835 117.220 -2.385 RESID 90 (S): HA 4.207 4.207 4.120 0.087 RESID 90 (S): CA 62.000 62.000 62.060 -0.060 RESID 90 (S): CB 62.770 62.770 63.041 -0.271 RESID 90 (S): H 7.942 7.942 7.692 0.250 RESID 91 (E): HA 4.043 4.043 4.030 0.013 RESID 91 (E): CA 59.440 59.440 58.953 0.487 RESID 91 (E): CB 30.234 30.234 29.297 0.937 RESID 92 (L): N 119.720 119.720 120.972 -1.252 RESID 92 (L): HA 3.948 3.948 3.949 -0.001 RESID 92 (L): CA 58.120 58.120 58.929 -0.809 RESID 92 (L): CB 40.576 40.576 41.888 -1.312 RESID 92 (L): H 8.379 8.379 7.906 0.473 RESID 93 (Q): N 120.938 120.938 118.948 1.990 RESID 93 (Q): HA 4.553 4.553 4.364 0.189 RESID 93 (Q): CA 59.050 59.050 58.944 0.106 RESID 93 (Q): CB 27.980 27.980 28.374 -0.394 RESID 93 (Q): H 8.751 8.751 8.440 0.311 RESID 94 (D): N 122.442 122.442 119.351 3.091 RESID 94 (D): HA 4.459 4.459 4.509 -0.050 RESID 94 (D): CA 57.100 57.100 56.215 0.885 RESID 94 (D): CB 40.261 40.261 41.169 -0.908 RESID 94 (D): H 8.470 8.470 8.063 0.407 RESID 95 (A): N 120.437 120.437 120.611 -0.174 RESID 95 (A): HA 4.512 4.512 4.353 0.159 RESID 95 (A): CA 51.745 51.745 53.166 -1.421 RESID 95 (A): CB 20.020 20.020 19.891 0.129 RESID 95 (A): H 7.340 7.340 8.028 -0.688 RESID 96 (G): N 106.865 106.865 109.144 -2.279 RESID 96 (G): CA 45.290 45.290 44.889 0.401 RESID 96 (G): H 7.987 7.987 7.860 0.127 RESID 97 (I): N 122.489 122.489 117.212 5.277 RESID 97 (I): HA 4.254 4.254 4.289 -0.035 RESID 97 (I): CA 58.650 58.650 58.953 -0.303 RESID 97 (I): CB 37.973 37.973 38.833 -0.860 RESID 97 (I): H 8.062 8.062 7.491 0.571 RESID 98 (K): N 127.459 127.459 124.377 3.082 RESID 98 (K): HA 4.507 4.507 4.341 0.166 RESID 98 (K): CA 55.921 55.921 56.057 -0.136 RESID 98 (K): CB 31.434 31.434 31.886 -0.452 RESID 98 (K): H 8.574 8.574 8.659 -0.085 RESID 99 (A): N 130.423 130.423 128.625 1.798 RESID 99 (A): HA 5.764 5.764 4.401 1.363 RESID 99 (A): CA 49.211 49.211 52.562 -3.352 RESID 99 (A): CB 24.870 24.870 20.067 4.803 RESID 99 (A): H 7.813 7.813 8.227 -0.414 RESID 100 (E): N 118.988 118.988 120.861 -1.873 RESID 100 (E): HA 4.835 4.835 4.767 0.068 RESID 100 (E): CA 54.706 54.706 55.969 -1.263 RESID 100 (E): CB 35.921 35.921 32.937 2.984 RESID 100 (E): H 8.226 8.226 8.317 -0.091 RESID 101 (L): N 120.024 120.024 120.451 -0.427 RESID 101 (L): HA 4.714 4.714 5.119 -0.405 RESID 101 (L): CA 54.760 54.760 54.491 0.269 RESID 101 (L): CB 44.084 44.084 44.172 -0.088 RESID 101 (L): H 8.478 8.478 8.512 -0.034 RESID 102 (L): N 118.623 118.623 124.806 -6.183 RESID 102 (L): HA 4.034 4.034 4.051 -0.017 RESID 102 (L): CA 58.460 58.460 54.511 3.949 RESID 102 (L): CB 41.225 41.225 43.083 -1.858 RESID 102 (L): H 8.763 8.763 7.498 1.265 RESID 103 (Y): N 115.970 115.970 111.784 4.186 RESID 103 (Y): HA 4.582 4.582 4.281 0.301 RESID 103 (Y): CA 55.973 55.973 57.946 -1.973 RESID 103 (Y): CB 38.732 38.732 35.095 3.637 RESID 103 (Y): H 7.378 7.378 7.208 0.170 RESID 104 (K): N 120.577 120.577 121.283 -0.706 RESID 104 (K): HA 4.139 4.139 4.056 0.083 RESID 104 (K): CA 56.480 56.480 56.712 -0.232 RESID 104 (K): CB 32.922 32.922 30.881 2.041 RESID 104 (K): H 7.906 7.906 7.950 -0.044 RESID 110 (L): HA 4.029 4.029 4.019 0.010 RESID 112 (Q): HA 3.999 3.999 4.368 -0.369 RESID 113 (L): N 120.147 120.147 121.055 -0.908 RESID 113 (L): HA 3.983 3.983 4.205 -0.222 RESID 113 (L): CA 58.420 58.420 57.799 0.621 RESID 113 (L): CB 40.593 40.593 41.669 -1.076 RESID 113 (L): H 8.365 8.365 8.665 -0.300 RESID 114 (Q): N 119.995 119.995 118.536 1.459 RESID 114 (Q): HA 4.037 4.037 4.153 -0.116 RESID 114 (Q): CA 58.970 58.970 58.424 0.546 RESID 114 (Q): CB 28.190 28.190 27.841 0.349 RESID 114 (Q): H 8.126 8.126 8.569 -0.443 RESID 115 (Y): N 120.358 120.358 121.592 -1.234 RESID 115 (Y): HA 4.295 4.295 4.365 -0.070 RESID 115 (Y): CA 61.030 61.030 60.635 0.395 RESID 115 (Y): CB 37.769 37.769 38.732 -0.963 RESID 115 (Y): H 7.819 7.819 8.066 -0.247 RESID 116 (C): N 116.264 116.264 118.568 -2.304 RESID 116 (C): HA 3.816 3.816 3.999 -0.183 RESID 116 (C): CA 64.230 64.230 61.541 2.689 RESID 116 (C): CB 27.320 27.320 27.509 -0.189 RESID 116 (C): H 7.710 7.710 7.871 -0.161 RESID 117 (E): N 119.526 119.526 119.325 0.201 RESID 117 (E): HA 3.848 3.848 4.045 -0.197 RESID 117 (E): CA 59.150 59.150 58.984 0.166 RESID 117 (E): CB 29.700 29.700 29.787 -0.087 RESID 117 (E): H 7.912 7.912 7.650 0.262 RESID 118 (E): N 119.875 119.875 117.555 2.320 RESID 118 (E): HA 3.969 3.969 4.198 -0.229 RESID 118 (E): CA 58.780 58.780 58.400 0.380 RESID 118 (E): CB 29.810 29.810 30.000 -0.191 RESID 118 (E): H 7.988 7.988 7.775 0.213 RESID 119 (A): N 119.118 119.118 120.566 -1.448 RESID 119 (A): HA 4.166 4.166 4.156 0.010 RESID 119 (A): CA 52.654 52.654 52.263 0.391 RESID 119 (A): CB 19.080 19.080 18.954 0.126 RESID 119 (A): H 8.137 8.137 7.632 0.505 RESID 120 (G): N 106.604 106.604 106.022 0.582 RESID 120 (G): CA 46.377 46.377 44.506 1.871 RESID 120 (G): H 7.550 7.550 7.643 -0.093 RESID 121 (I): N 124.026 124.026 113.489 10.537 RESID 121 (I): HA 4.011 4.011 4.367 -0.356 RESID 121 (I): CA 63.050 63.050 62.377 0.673 RESID 121 (I): CB 40.051 40.051 37.101 2.950 RESID 121 (I): H 7.918 7.918 8.208 -0.290 RESID 123 (L): N 119.541 119.541 111.695 7.846 RESID 123 (L): HA 5.503 5.503 5.646 -0.143 RESID 123 (L): CA 53.686 53.686 53.187 0.499 RESID 123 (L): CB 47.057 47.057 46.196 0.861 RESID 123 (L): H 6.973 6.973 7.792 -0.819 RESID 124 (V): N 119.580 119.580 116.727 2.853 RESID 124 (V): HA 5.036 5.036 4.789 0.247 RESID 124 (V): CA 59.580 59.580 60.143 -0.563 RESID 124 (V): CB 35.257 35.257 36.316 -1.059 RESID 124 (V): H 8.823 8.823 8.161 0.662 RESID 125 (A): N 130.810 130.810 124.813 5.997 RESID 125 (A): HA 5.156 5.156 5.424 -0.268 RESID 125 (A): CA 49.195 49.195 50.108 -0.913 RESID 125 (A): CB 20.060 20.060 21.940 -1.880 RESID 125 (A): H 9.083 9.083 9.169 -0.086 RESID 126 (I): N 124.925 124.925 126.276 -1.351 RESID 126 (I): HA 4.503 4.503 5.006 -0.503 RESID 126 (I): CA 60.960 60.960 60.904 0.056 RESID 126 (I): CB 39.805 39.805 37.977 1.828 RESID 126 (I): H 9.564 9.564 7.995 1.569 RESID 127 (I): HA 4.643 4.643 4.770 -0.127 RESID 127 (I): CA 59.440 59.440 59.329 0.111 RESID 127 (I): CB 41.002 41.002 40.727 0.275 RESID 129 (E): N 121.547 121.547 117.915 3.632 RESID 129 (E): HA 3.948 3.948 3.706 0.242 RESID 129 (E): CA 60.400 60.400 59.940 0.460 RESID 129 (E): CB 30.302 30.302 28.573 1.729 RESID 129 (E): H 9.035 9.035 8.748 0.287 RESID 130 (Q): N 120.221 120.221 117.988 2.233 RESID 130 (Q): HA 3.877 3.877 4.102 -0.225 RESID 130 (Q): CA 58.420 58.420 58.596 -0.176 RESID 130 (Q): CB 28.400 28.400 28.628 -0.228 RESID 130 (Q): H 8.914 8.914 8.533 0.381 RESID 131 (E): N 120.680 120.680 119.800 0.880 RESID 131 (E): HA 3.939 3.939 4.212 -0.273 RESID 131 (E): CA 61.210 61.210 58.704 2.506 RESID 131 (E): CB 28.170 28.170 28.845 -0.675 RESID 131 (E): H 8.871 8.871 8.414 0.457 RESID 132 (L): N 118.303 118.303 120.457 -2.154 RESID 132 (L): HA 4.362 4.362 4.035 0.327 RESID 132 (L): CA 56.116 56.116 58.421 -2.305 RESID 132 (L): CB 41.823 41.823 41.738 0.085 RESID 132 (L): H 8.152 8.152 8.165 -0.013 RESID 133 (K): N 120.924 120.924 119.199 1.725 RESID 133 (K): HA 4.081 4.081 4.125 -0.044 RESID 133 (K): CA 59.580 59.580 59.076 0.504 RESID 133 (K): CB 32.472 32.472 32.420 0.052 RESID 133 (K): H 7.631 7.631 7.706 -0.075 RESID 134 (D): N 118.256 118.256 116.286 1.970 RESID 134 (D): HA 4.669 4.669 4.633 0.036 RESID 134 (D): CA 55.151 55.151 55.778 -0.626 RESID 134 (D): CB 41.381 41.381 41.314 0.067 RESID 134 (D): H 7.985 7.985 7.984 0.001 RESID 135 (G): N 109.383 109.383 105.290 4.093 RESID 135 (G): CA 46.563 46.563 44.614 1.948 RESID 135 (G): H 8.019 8.019 7.995 0.024 RESID 136 (V): N 117.112 117.112 116.689 0.423 RESID 136 (V): HA 4.903 4.903 3.620 1.283 RESID 136 (V): CA 59.950 59.950 63.598 -3.648 RESID 136 (V): CB 35.885 35.885 31.284 4.601 RESID 136 (V): H 8.229 8.229 8.030 0.199 RESID 137 (I): N 121.971 121.971 121.208 0.763 RESID 137 (I): HA 4.174 4.174 4.517 -0.343 RESID 137 (I): CA 58.560 58.560 60.895 -2.334 RESID 137 (I): CB 40.789 40.789 37.575 3.215 RESID 137 (I): H 8.975 8.975 7.966 1.009 RESID 138 (K): N 126.613 126.613 128.176 -1.563 RESID 138 (K): HA 4.924 4.924 5.006 -0.082 RESID 138 (K): CA 55.715 55.715 54.803 0.912 RESID 138 (K): CB 33.217 33.217 34.022 -0.805 RESID 138 (K): H 7.726 7.726 8.191 -0.465 RESID 139 (L): N 129.177 129.177 127.798 1.379 RESID 139 (L): HA 5.203 5.203 4.799 0.404 RESID 139 (L): CA 53.290 53.290 53.606 -0.316 RESID 139 (L): CB 44.760 44.760 42.378 2.382 RESID 139 (L): H 9.404 9.404 8.151 1.253 RESID 140 (R): N 128.243 128.243 126.791 1.452 RESID 140 (R): HA 5.262 5.262 4.270 0.992 RESID 140 (R): CA 53.685 53.685 56.778 -3.093 RESID 140 (R): CB 27.990 27.990 29.943 -1.953 RESID 140 (R): H 9.540 9.540 8.862 0.678 RESID 142 (V): N 129.670 129.670 123.450 6.220 RESID 142 (V): HA 3.547 3.547 3.621 -0.074 RESID 142 (V): CA 65.950 65.950 65.710 0.240 RESID 142 (V): CB 32.688 32.688 31.503 1.185 RESID 142 (V): H 8.336 8.336 8.626 -0.290 RESID 143 (T): N 111.061 111.061 114.763 -3.702 RESID 143 (T): HA 4.157 4.157 4.176 -0.019 RESID 143 (T): CA 69.400 69.400 64.522 4.878 RESID 143 (T): CB 70.020 70.020 68.488 1.532 RESID 143 (T): H 8.248 8.248 7.814 0.434 RESID 144 (S): N 115.158 115.158 116.837 -1.679 RESID 144 (S): HA 4.514 4.514 4.397 0.117 RESID 144 (S): CA 58.370 58.370 59.952 -1.582 RESID 144 (S): CB 64.500 64.500 63.647 0.853 RESID 144 (S): H 7.812 7.812 8.478 -0.666 RESID 145 (R): N 116.527 116.527 119.384 -2.857 RESID 145 (R): HA 3.826 3.826 4.466 -0.640 RESID 145 (R): CA 58.300 58.300 56.414 1.886 RESID 145 (R): CB 28.200 28.200 31.742 -3.542 RESID 145 (R): H 7.836 7.836 7.672 0.164 RESID 146 (E): N 119.889 119.889 115.720 4.169 RESID 146 (E): HA 4.269 4.269 4.321 -0.052 RESID 146 (E): CA 56.930 56.930 57.152 -0.222 RESID 146 (E): CB 31.638 31.638 32.231 -0.593 RESID 146 (E): H 7.675 7.675 8.523 -0.848 RESID 147 (E): N 124.286 124.286 117.874 6.412 RESID 147 (E): HA 5.319 5.319 4.746 0.573 RESID 147 (E): CA 54.935 54.935 55.504 -0.569 RESID 147 (E): CB 33.740 33.740 32.542 1.198 RESID 147 (E): H 8.602 8.602 8.008 0.594 RESID 148 (V): N 120.587 120.587 120.598 -0.011 RESID 148 (V): HA 4.534 4.534 4.354 0.180 RESID 148 (V): CA 59.660 59.660 59.935 -0.275 RESID 148 (V): CB 35.690 35.690 35.566 0.124 RESID 148 (V): H 8.536 8.536 7.753 0.783 RESID 149 (D): N 125.031 125.031 122.797 2.234 RESID 149 (D): HA 5.154 5.154 4.787 0.367 RESID 149 (D): CA 53.913 53.913 54.012 -0.099 RESID 149 (D): CB 40.781 40.781 41.246 -0.465 RESID 149 (D): H 8.411 8.411 8.366 0.045 RESID 150 (V): N 123.264 123.264 119.665 3.599 RESID 150 (V): HA 4.400 4.400 4.739 -0.339 RESID 150 (V): CA 59.640 59.640 59.352 0.288 RESID 150 (V): CB 35.025 35.025 36.292 -1.268 RESID 150 (V): H 9.061 9.061 8.589 0.472 RESID 151 (R): N 125.112 125.112 119.495 5.617 RESID 151 (R): HA 4.408 4.408 4.745 -0.337 RESID 151 (R): CA 57.110 57.110 54.977 2.133 RESID 151 (R): CB 29.890 29.890 30.063 -0.173 RESID 151 (R): H 9.048 9.048 8.584 0.464 RESID 152 (R): N 124.828 124.828 119.374 5.454 RESID 152 (R): HA 3.666 3.666 3.767 -0.101 RESID 152 (R): CA 60.030 60.030 60.671 -0.641 RESID 152 (R): CB 30.010 30.010 28.076 1.934 RESID 152 (R): H 8.582 8.582 8.638 -0.056 RESID 153 (E): N 116.730 116.730 119.088 -2.358 RESID 153 (E): HA 4.200 4.200 4.118 0.082 RESID 153 (E): CA 58.970 58.970 59.510 -0.540 RESID 153 (E): CB 28.580 28.580 29.567 -0.987 RESID 153 (E): H 9.924 9.924 8.419 1.505 RESID 154 (D): N 119.318 119.318 118.161 1.157 RESID 154 (D): HA 5.018 5.018 4.423 0.595 RESID 154 (D): CA 54.392 54.392 57.401 -3.009 RESID 154 (D): CB 42.290 42.290 40.312 1.978 RESID 154 (D): H 7.758 7.758 8.435 -0.677 RESID 155 (L): N 121.863 121.863 120.898 0.965 RESID 155 (L): HA 3.815 3.815 4.134 -0.319 RESID 155 (L): CA 59.170 59.170 58.092 1.078 RESID 155 (L): CB 42.628 42.628 41.578 1.050 RESID 155 (L): H 7.315 7.315 7.839 -0.524 RESID 156 (V): N 118.555 118.555 118.421 0.134 RESID 156 (V): HA 3.255 3.255 3.650 -0.395 RESID 156 (V): CA 67.660 67.660 66.671 0.989 RESID 156 (V): CB 31.230 31.230 31.364 -0.134 RESID 156 (V): H 8.490 8.490 7.766 0.724 RESID 157 (E): N 118.568 118.568 119.812 -1.244 RESID 157 (E): HA 3.910 3.910 4.081 -0.171 RESID 157 (E): CA 59.420 59.420 59.341 0.079 RESID 157 (E): H 8.138 8.138 7.993 0.145 RESID 158 (E): N 118.484 118.484 119.669 -1.185 RESID 158 (E): HA 4.140 4.140 4.072 0.068 RESID 158 (E): CA 57.290 57.290 59.591 -2.301 RESID 158 (E): CB 29.474 29.474 29.859 -0.385 RESID 158 (E): H 8.138 8.138 8.137 0.001 RESID 159 (I): N 119.508 119.508 119.412 0.096 RESID 159 (I): HA 3.428 3.428 3.828 -0.400 RESID 159 (I): CA 65.890 65.890 65.198 0.692 RESID 159 (I): CB 30.000 30.000 37.917 -7.917 RESID 159 (I): H 8.482 8.482 7.822 0.660 RESID 160 (K): N 121.513 121.513 120.125 1.388 RESID 160 (K): HA 3.778 3.778 3.918 -0.140 RESID 160 (K): CA 60.850 60.850 60.034 0.816 RESID 160 (K): CB 32.250 32.250 32.133 0.117 RESID 160 (K): H 8.424 8.424 7.992 0.432 RESID 161 (R): N 118.966 118.966 118.318 0.648 RESID 161 (R): HA 4.069 4.069 4.075 -0.006 RESID 161 (R): CA 59.330 59.330 58.871 0.459 RESID 161 (R): CB 30.892 30.892 30.175 0.717 RESID 161 (R): H 8.248 8.248 7.964 0.284 RESID 162 (R): N 117.033 117.033 117.280 -0.247 RESID 162 (R): HA 4.242 4.242 4.082 0.160 RESID 162 (R): CA 58.058 58.058 58.631 -0.573 RESID 162 (R): CB 31.790 31.790 30.258 1.532 RESID 162 (R): H 7.811 7.811 7.779 0.032 RESID 163 (T): N 108.588 108.588 111.756 -3.168 RESID 163 (T): HA 4.549 4.549 4.370 0.179 RESID 163 (T): CA 61.820 61.820 64.345 -2.525 RESID 163 (T): CB 70.020 70.020 69.414 0.606 RESID 163 (T): H 7.831 7.831 8.035 -0.204 RESID 164 (G): N 110.640 110.640 110.244 0.396 RESID 164 (G): CA 45.713 45.713 44.720 0.993 RESID 164 (G): H 7.847 7.847 7.814 0.033 RESID 165 (Q): N 120.993 120.993 118.917 2.076 RESID 165 (Q): HA 3.942 3.942 4.091 -0.149 RESID 165 (Q): CA 56.077 56.077 55.797 0.280 RESID 165 (Q): CB 29.569 29.569 28.046 1.523 RESID 165 (Q): H 8.141 8.141 8.200 -0.059 RESID 167 (L): N 122.540 122.540 120.841 1.699 RESID 167 (L): H 8.370 8.370 8.463 -0.093 RESID 168 (S): N 116.635 116.635 113.256 3.379 RESID 168 (S): H 8.269 8.269 8.066 0.203 RESID 169 (I): N 122.767 122.767 123.917 -1.150 RESID 169 (I): H 8.165 8.165 8.496 -0.331 N HA C CA CB H RESID 3 (R): 2.233 -0.013 ----- -0.470 0.063 -0.189 RESID 4 (A): 1.609 0.052 ----- 0.162 -0.235 -0.369 RESID 5 (A): -0.650 -0.137 ----- 0.140 -0.163 0.203 RESID 6 (L): 3.746 0.054 ----- -0.153 0.686 0.215 RESID 7 (E): -1.094 -0.033 ----- 0.031 -0.106 0.555 RESID 8 (E): 1.857 0.082 ----- 0.420 0.248 -0.209 RESID 9 (L): -1.088 0.071 ----- 0.317 -0.122 0.284 RESID 10 (V): 1.254 -0.202 ----- 1.599 0.138 0.217 RESID 11 (K): 2.653 0.137 ----- -0.463 0.094 0.193 RESID 12 (L): 4.577 -0.017 ----- -0.205 0.702 0.634 RESID 13 (Q): 1.391 0.236 ----- -1.944 -2.083 0.851 RESID 14 (G): 1.411 ----- ----- 0.676 ----- 0.049 RESID 15 (E): 0.800 0.201 ----- -0.909 0.015 0.047 RESID 16 (R): 3.729 0.016 ----- -0.149 -0.673 0.280 RESID 17 (V): -0.563 -0.309 ----- 1.624 0.510 0.253 RESID 18 (R): 0.044 -0.140 ----- 0.635 0.697 -0.708 RESID 19 (G): -0.591 ----- ----- 0.198 ----- 0.483 RESID 20 (L): 3.032 -0.273 ----- 0.353 0.851 0.336 RESID 21 (K): -2.279 0.211 ----- 0.330 0.559 -0.453 RESID 22 (Q): 4.300 -0.105 ----- 0.377 -0.520 0.619 RESID 23 (Q): -2.065 -0.003 ----- -1.718 -0.391 -0.103 RESID 24 (K): 1.146 -0.574 ----- 1.339 -4.827 -0.173 RESID 25 (A): -1.515 0.254 ----- -1.231 4.178 -0.246 RESID 26 (S): -1.708 0.157 ----- -2.743 0.171 0.169 RESID 27 (A): 6.061 0.070 ----- 1.540 1.568 0.652 RESID 28 (E): -2.423 -0.007 ----- 0.438 -0.666 0.775 RESID 29 (L): 6.771 -0.071 ----- 0.225 0.269 -0.595 RESID 30 (I): -1.336 -0.229 ----- 0.884 0.360 0.211 RESID 31 (E): -1.097 -0.053 ----- 0.145 0.053 -0.017 RESID 32 (E): 0.933 0.158 ----- -0.358 0.227 -0.199 RESID 33 (E): 1.273 0.063 ----- -0.572 -1.383 0.037 RESID 34 (V): 4.849 -0.049 ----- 0.240 0.789 1.246 RESID 35 (A): 1.683 0.079 ----- 0.381 -1.146 0.027 RESID 36 (K): -1.403 0.009 ----- 0.392 0.600 -0.053 RESID 37 (L): 0.021 -0.002 ----- -0.350 0.065 -0.648 RESID 38 (L): -0.853 0.044 ----- 0.080 0.033 0.812 RESID 39 (K): 1.778 -0.023 ----- 0.825 0.308 -0.145 RESID 40 (L): 0.232 0.140 ----- -0.591 1.298 -0.449 RESID 41 (K): -1.320 -0.135 ----- 0.588 0.561 -0.025 RESID 42 (A): -0.398 0.006 ----- -0.129 -0.002 0.239 RESID 43 (Q): -0.378 0.022 ----- -0.824 0.268 0.065 RESID 44 (L): 1.814 0.194 ----- -0.668 0.721 -0.077 RESID 45 (G): 0.620 ----- ----- -0.239 ----- 0.198 RESID 46 (P): ----- 0.082 ----- 0.372 0.326 ----- RESID 47 (D): 1.157 -0.153 ----- 0.089 -0.534 -0.035 RESID 48 (E): -1.255 -0.047 ----- 0.397 -0.377 -0.234 RESID 49 (S): 1.561 0.094 ----- -0.605 -0.086 0.177 RESID 50 (K): -0.986 0.209 ----- -1.205 -2.378 0.263 RESID 51 (Q): 1.088 -0.314 ----- 1.617 1.429 -0.124 RESID 52 (K): 1.918 -0.338 ----- 0.008 -0.697 0.337 RESID 53 (F): 2.468 0.433 ----- -1.148 1.385 -0.735 RESID 54 (V): 2.950 -0.173 ----- -0.233 1.239 -0.002 RESID 55 (L): 0.749 -0.182 ----- -0.154 -1.044 -0.388 RESID 56 (K): 2.307 -0.174 ----- -0.151 -0.508 0.308 RESID 57 (T): 1.778 -0.343 ----- 0.187 0.952 -0.259 RESID 59 (K): -0.146 -0.229 ----- 0.418 0.734 -0.034 RESID 60 (A): -1.801 -0.083 ----- 0.652 -0.262 -0.447 RESID 61 (L): -0.924 0.000 ----- 1.111 -0.396 0.135 RESID 62 (E): 1.019 -0.198 ----- 1.125 -0.125 -0.079 RESID 64 (K): 0.116 -0.443 ----- -1.273 -3.726 -0.398 RESID 65 (I): 4.183 -0.037 ----- -0.655 -0.030 0.382 RESID 66 (R): -0.608 0.064 ----- -1.185 0.369 -0.311 RESID 67 (T): 3.748 0.033 ----- -1.141 0.201 0.587 RESID 68 (T): -3.201 0.095 ----- -2.265 0.451 -0.507 RESID 69 (E): 3.200 -0.099 ----- 0.227 0.255 0.388 RESID 70 (T): 6.801 -0.574 ----- 1.993 -0.651 0.345 RESID 71 (Q): -0.340 -0.130 ----- -0.923 1.739 0.172 RESID 72 (V): 1.824 -0.394 ----- -0.439 0.921 -0.128 RESID 73 (L): 6.231 0.007 ----- -0.552 0.136 0.162 RESID 74 (V): 1.733 0.708 ----- -1.079 0.249 0.850 RESID 75 (A): 1.646 0.083 ----- 0.377 1.321 0.423 RESID 76 (S): -3.607 -0.112 ----- 0.263 -0.587 -0.049 RESID 77 (A): 2.889 -0.182 ----- 1.233 -1.250 1.002 RESID 78 (Q): -5.812 0.576 ----- -1.707 2.748 -0.748 RESID 81 (L): ----- -0.114 ----- -7.872 -3.360 ----- RESID 82 (L): ----- 0.279 ----- ----- ----- ----- RESID 83 (E): ----- -0.141 ----- ----- ----- ----- RESID 85 (R): 0.360 -0.226 ----- 1.750 2.353 0.310 RESID 86 (L): 0.087 -0.201 ----- 0.167 -0.035 0.316 RESID 87 (K): 0.547 -0.085 ----- 0.443 0.809 0.068 RESID 88 (L): -0.846 0.142 ----- -0.556 -0.868 -0.698 RESID 89 (V): 3.359 -0.381 ----- 2.205 0.925 0.051 RESID 90 (S): -2.385 0.087 ----- -0.060 -0.271 0.250 RESID 91 (E): ----- 0.013 ----- 0.487 0.937 ----- RESID 92 (L): -1.252 -0.001 ----- -0.809 -1.312 0.473 RESID 93 (Q): 1.990 0.189 ----- 0.106 -0.394 0.311 RESID 94 (D): 3.091 -0.050 ----- 0.885 -0.908 0.407 RESID 95 (A): -0.174 0.159 ----- -1.421 0.129 -0.688 RESID 96 (G): -2.279 ----- ----- 0.401 ----- 0.127 RESID 97 (I): 5.277 -0.035 ----- -0.303 -0.860 0.571 RESID 98 (K): 3.082 0.166 ----- -0.136 -0.452 -0.085 RESID 99 (A): 1.798 1.363 ----- -3.352 4.803 -0.414 RESID 100 (E): -1.873 0.068 ----- -1.263 2.984 -0.091 RESID 101 (L): -0.427 -0.405 ----- 0.269 -0.088 -0.034 RESID 102 (L): -6.183 -0.017 ----- 3.949 -1.858 1.265 RESID 103 (Y): 4.186 0.301 ----- -1.973 3.637 0.170 RESID 104 (K): -0.706 0.083 ----- -0.232 2.041 -0.044 RESID 110 (L): ----- 0.010 ----- ----- ----- ----- RESID 112 (Q): ----- -0.369 ----- ----- ----- ----- RESID 113 (L): -0.908 -0.222 ----- 0.621 -1.076 -0.300 RESID 114 (Q): 1.459 -0.116 ----- 0.546 0.349 -0.443 RESID 115 (Y): -1.234 -0.070 ----- 0.395 -0.963 -0.247 RESID 116 (C): -2.304 -0.183 ----- 2.689 -0.189 -0.161 RESID 117 (E): 0.201 -0.197 ----- 0.166 -0.087 0.262 RESID 118 (E): 2.320 -0.229 ----- 0.380 -0.191 0.213 RESID 119 (A): -1.448 0.010 ----- 0.391 0.126 0.505 RESID 120 (G): 0.582 ----- ----- 1.871 ----- -0.093 RESID 121 (I): 10.537 -0.356 ----- 0.673 2.950 -0.290 RESID 123 (L): 7.846 -0.143 ----- 0.499 0.861 -0.819 RESID 124 (V): 2.853 0.247 ----- -0.563 -1.059 0.662 RESID 125 (A): 5.997 -0.268 ----- -0.913 -1.880 -0.086 RESID 126 (I): -1.351 -0.503 ----- 0.056 1.828 1.569 RESID 127 (I): ----- -0.127 ----- 0.111 0.275 ----- RESID 129 (E): 3.632 0.242 ----- 0.460 1.729 0.287 RESID 130 (Q): 2.233 -0.225 ----- -0.176 -0.228 0.381 RESID 131 (E): 0.880 -0.273 ----- 2.506 -0.675 0.457 RESID 132 (L): -2.154 0.327 ----- -2.305 0.085 -0.013 RESID 133 (K): 1.725 -0.044 ----- 0.504 0.052 -0.075 RESID 134 (D): 1.970 0.036 ----- -0.626 0.067 0.001 RESID 135 (G): 4.093 ----- ----- 1.948 ----- 0.024 RESID 136 (V): 0.423 1.283 ----- -3.648 4.601 0.199 RESID 137 (I): 0.763 -0.343 ----- -2.334 3.215 1.009 RESID 138 (K): -1.563 -0.082 ----- 0.912 -0.805 -0.465 RESID 139 (L): 1.379 0.404 ----- -0.316 2.382 1.253 RESID 140 (R): 1.452 0.992 ----- -3.093 -1.953 0.678 RESID 142 (V): 6.220 -0.074 ----- 0.240 1.185 -0.290 RESID 143 (T): -3.702 -0.019 ----- 4.878 1.532 0.434 RESID 144 (S): -1.679 0.117 ----- -1.582 0.853 -0.666 RESID 145 (R): -2.857 -0.640 ----- 1.886 -3.542 0.164 RESID 146 (E): 4.169 -0.052 ----- -0.222 -0.593 -0.848 RESID 147 (E): 6.412 0.573 ----- -0.569 1.198 0.594 RESID 148 (V): -0.011 0.180 ----- -0.275 0.124 0.783 RESID 149 (D): 2.234 0.367 ----- -0.099 -0.465 0.045 RESID 150 (V): 3.599 -0.339 ----- 0.288 -1.268 0.472 RESID 151 (R): 5.617 -0.337 ----- 2.133 -0.173 0.464 RESID 152 (R): 5.454 -0.101 ----- -0.641 1.934 -0.056 RESID 153 (E): -2.358 0.082 ----- -0.540 -0.987 1.505 RESID 154 (D): 1.157 0.595 ----- -3.009 1.978 -0.677 RESID 155 (L): 0.965 -0.319 ----- 1.078 1.050 -0.524 RESID 156 (V): 0.134 -0.395 ----- 0.989 -0.134 0.724 RESID 157 (E): -1.244 -0.171 ----- 0.079 ----- 0.145 RESID 158 (E): -1.185 0.068 ----- -2.301 -0.385 0.001 RESID 159 (I): 0.096 -0.400 ----- 0.692 -7.917 0.660 RESID 160 (K): 1.388 -0.140 ----- 0.816 0.117 0.432 RESID 161 (R): 0.648 -0.006 ----- 0.459 0.717 0.284 RESID 162 (R): -0.247 0.160 ----- -0.573 1.532 0.032 RESID 163 (T): -3.168 0.179 ----- -2.525 0.606 -0.204 RESID 164 (G): 0.396 ----- ----- 0.993 ----- 0.033 RESID 165 (Q): 2.076 -0.149 ----- 0.280 1.523 -0.059 RESID 167 (L): 1.699 ----- ----- ----- ----- -0.093 RESID 168 (S): 3.379 ----- ----- ----- ----- 0.203 RESID 169 (I): -1.150 ----- ----- ----- ----- -0.331 DATA CS_STAT_INFO N RMS: 2.840 ppm Count: 145 Average Difference: -0.990 +/- 2.672 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 157 Average Difference: 0.007 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.413 ppm Count: 146 Average Difference: 0.051 +/- 1.417 ppm DATA CS_STAT_INFO CB RMS: 1.581 ppm Count: 138 Average Difference: -0.155 +/- 1.579 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 145 Average Difference: -0.108 +/- 0.464 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.329 120.329 121.163 -0.834 RESID 2 (E): HA 4.142 4.142 4.452 -0.310 RESID 2 (E): CA 59.070 59.070 56.644 2.426 RESID 2 (E): CB 29.500 29.500 30.738 -1.238 RESID 2 (E): H 8.498 8.498 8.567 -0.069 RESID 3 (R): N 121.547 121.547 120.992 0.555 RESID 3 (R): HA 4.024 4.024 3.975 0.049 RESID 3 (R): CA 59.240 59.240 59.288 -0.048 RESID 3 (R): CB 29.950 29.950 30.148 -0.198 RESID 3 (R): H 8.238 8.238 8.565 -0.327 RESID 4 (A): N 121.449 121.449 121.785 -0.336 RESID 4 (A): HA 4.203 4.203 4.154 0.049 RESID 4 (A): CA 55.039 55.039 54.919 0.121 RESID 4 (A): CB 17.910 17.910 18.021 -0.111 RESID 4 (A): H 8.068 8.068 8.387 -0.319 RESID 5 (A): N 121.000 121.000 121.673 -0.673 RESID 5 (A): HA 4.218 4.218 4.126 0.092 RESID 5 (A): CA 54.743 54.743 54.815 -0.072 RESID 5 (A): CB 18.410 18.410 18.096 0.314 RESID 5 (A): H 7.831 7.831 8.202 -0.371 RESID 6 (L): N 121.402 121.402 119.053 2.349 RESID 6 (L): HA 4.161 4.161 3.972 0.189 RESID 6 (L): CA 57.950 57.950 58.229 -0.279 RESID 6 (L): CB 42.041 42.041 41.540 0.501 RESID 6 (L): H 7.919 7.919 8.234 -0.315 RESID 7 (E): N 119.203 119.203 119.491 -0.288 RESID 7 (E): HA 3.858 3.858 3.866 -0.008 RESID 7 (E): CA 60.230 60.230 60.202 0.028 RESID 7 (E): CB 29.540 29.540 29.455 0.085 RESID 7 (E): H 8.706 8.706 7.946 0.760 RESID 8 (E): N 120.194 120.194 119.678 0.516 RESID 8 (E): HA 4.195 4.195 4.119 0.076 RESID 8 (E): CA 59.170 59.170 58.601 0.569 RESID 8 (E): CB 29.460 29.460 29.192 0.268 RESID 8 (E): H 7.761 7.761 7.916 -0.155 RESID 9 (L): N 120.526 120.526 120.127 0.399 RESID 9 (L): HA 4.164 4.164 4.085 0.079 RESID 9 (L): CA 58.120 58.120 57.920 0.200 RESID 9 (L): CB 41.788 41.788 41.743 0.045 RESID 9 (L): H 7.913 7.913 7.943 -0.030 RESID 10 (V): N 120.804 120.804 120.156 0.648 RESID 10 (V): HA 3.457 3.457 3.473 -0.016 RESID 10 (V): CA 67.030 67.030 67.206 -0.175 RESID 10 (V): CB 32.047 32.047 31.227 0.820 RESID 10 (V): H 8.570 8.570 8.079 0.491 RESID 11 (K): N 123.175 123.175 120.336 2.839 RESID 11 (K): HA 4.044 4.044 3.963 0.081 RESID 11 (K): CA 59.870 59.870 60.013 -0.143 RESID 11 (K): CB 32.392 32.392 32.318 0.074 RESID 11 (K): H 7.909 7.909 7.574 0.335 RESID 12 (L): N 120.772 120.772 117.742 3.030 RESID 12 (L): HA 4.106 4.106 4.028 0.078 RESID 12 (L): CA 57.920 57.920 57.512 0.408 RESID 12 (L): CB 41.837 41.837 41.594 0.243 RESID 12 (L): H 8.436 8.436 7.715 0.721 RESID 13 (Q): N 121.677 121.677 119.686 1.991 RESID 13 (Q): HA 4.334 4.334 4.090 0.244 RESID 13 (Q): CA 57.400 57.400 59.800 -2.400 RESID 13 (Q): CB 26.520 26.520 28.270 -1.750 RESID 13 (Q): H 8.710 8.710 7.465 1.245 RESID 14 (G): N 109.543 109.543 107.518 2.025 RESID 14 (G): CA 47.563 47.563 46.878 0.685 RESID 14 (G): H 8.714 8.714 8.563 0.151 RESID 15 (E): N 123.144 123.144 121.889 1.255 RESID 15 (E): HA 4.148 4.148 3.938 0.210 RESID 15 (E): CA 58.970 58.970 60.128 -1.158 RESID 15 (E): CB 29.460 29.460 29.410 0.049 RESID 15 (E): H 7.913 7.913 7.922 -0.009 RESID 16 (R): N 123.135 123.135 119.507 3.628 RESID 16 (R): HA 4.138 4.138 4.118 0.020 RESID 16 (R): CA 58.970 58.970 59.076 -0.106 RESID 16 (R): CB 29.400 29.400 30.437 -1.037 RESID 16 (R): H 8.104 8.104 7.715 0.389 RESID 17 (V): N 119.501 119.501 120.168 -0.667 RESID 17 (V): HA 3.413 3.413 3.718 -0.305 RESID 17 (V): CA 67.450 67.450 65.695 1.755 RESID 17 (V): CB 32.058 32.058 31.412 0.646 RESID 17 (V): H 8.192 8.192 8.225 -0.033 RESID 18 (R): N 119.372 119.372 119.724 -0.352 RESID 18 (R): HA 3.934 3.934 4.061 -0.127 RESID 18 (R): CA 60.060 60.060 59.738 0.322 RESID 18 (R): CB 30.272 30.272 29.873 0.399 RESID 18 (R): H 7.980 7.980 8.700 -0.720 RESID 19 (G): N 107.241 107.241 105.798 1.443 RESID 19 (G): CA 47.362 47.362 46.559 0.803 RESID 19 (G): H 8.362 8.362 7.978 0.384 RESID 20 (L): N 122.627 122.627 122.467 0.160 RESID 20 (L): HA 4.049 4.049 4.175 -0.126 RESID 20 (L): CA 57.890 57.890 57.222 0.668 RESID 20 (L): CB 42.420 42.420 42.031 0.389 RESID 20 (L): H 8.049 8.049 8.163 -0.114 RESID 21 (K): N 118.255 118.255 119.833 -1.578 RESID 21 (K): HA 4.058 4.058 3.955 0.103 RESID 21 (K): CA 60.010 60.010 59.579 0.431 RESID 21 (K): CB 32.594 32.594 32.333 0.261 RESID 21 (K): H 8.123 8.123 8.257 -0.134 RESID 22 (Q): N 121.183 121.183 117.737 3.446 RESID 22 (Q): HA 4.087 4.087 4.171 -0.084 RESID 22 (Q): CA 58.760 58.760 58.290 0.470 RESID 22 (Q): CB 28.600 28.600 29.108 -0.508 RESID 22 (Q): H 8.234 8.234 7.725 0.509 RESID 23 (Q): N 116.219 116.219 117.595 -1.376 RESID 23 (Q): HA 4.263 4.263 4.264 -0.001 RESID 23 (Q): CA 55.678 55.678 57.344 -1.666 RESID 23 (Q): CB 29.270 29.270 29.673 -0.403 RESID 23 (Q): H 7.820 7.820 7.907 -0.087 RESID 24 (K): N 117.349 117.349 115.944 1.405 RESID 24 (K): HA 3.912 3.912 4.500 -0.588 RESID 24 (K): CA 57.030 57.030 55.515 1.515 RESID 24 (K): CB 28.850 28.850 33.317 -4.467 RESID 24 (K): H 7.884 7.884 7.680 0.204 RESID 25 (A): N 119.909 119.909 124.668 -4.759 RESID 25 (A): HA 4.279 4.279 4.059 0.220 RESID 25 (A): CA 52.020 52.020 54.169 -2.150 RESID 25 (A): CB 21.320 21.320 17.865 3.455 RESID 25 (A): H 7.620 7.620 7.914 -0.294 RESID 26 (S): N 113.188 113.188 112.173 1.015 RESID 26 (S): HA 4.244 4.244 4.229 0.015 RESID 26 (S): CA 58.390 58.390 58.171 0.219 RESID 26 (S): CB 63.830 63.830 61.595 2.235 RESID 26 (S): H 8.228 8.228 8.467 -0.239 RESID 27 (A): N 127.550 127.550 123.950 3.600 RESID 27 (A): HA 3.984 3.984 3.983 0.001 RESID 27 (A): CA 55.582 55.582 55.011 0.571 RESID 27 (A): CB 18.770 18.770 18.271 0.499 RESID 27 (A): H 8.769 8.769 8.558 0.211 RESID 28 (E): N 117.317 117.317 118.344 -1.027 RESID 28 (E): HA 4.074 4.074 4.040 0.034 RESID 28 (E): CA 59.700 59.700 59.478 0.222 RESID 28 (E): CB 29.080 29.080 29.231 -0.151 RESID 28 (E): H 8.830 8.830 8.699 0.131 RESID 29 (L): N 122.971 122.971 120.460 2.511 RESID 29 (L): HA 4.311 4.311 4.402 -0.091 RESID 29 (L): CA 57.570 57.570 57.469 0.101 RESID 29 (L): CB 41.605 41.605 41.761 -0.156 RESID 29 (L): H 7.401 7.401 8.341 -0.940 RESID 30 (I): N 118.784 118.784 119.748 -0.964 RESID 30 (I): HA 3.397 3.397 3.522 -0.125 RESID 30 (I): CA 66.310 66.310 66.153 0.157 RESID 30 (I): CB 37.823 37.823 37.559 0.264 RESID 30 (I): H 8.019 8.019 8.889 -0.870 RESID 31 (E): N 118.215 118.215 119.751 -1.536 RESID 31 (E): HA 3.968 3.968 3.991 -0.023 RESID 31 (E): CA 59.840 59.840 59.789 0.051 RESID 31 (E): CB 29.440 29.440 29.418 0.022 RESID 31 (E): H 8.367 8.367 8.507 -0.140 RESID 32 (E): N 120.284 120.284 120.266 0.018 RESID 32 (E): HA 4.154 4.154 4.044 0.110 RESID 32 (E): CA 59.380 59.380 59.863 -0.483 RESID 32 (E): CB 29.840 29.840 29.710 0.130 RESID 32 (E): H 7.667 7.667 7.787 -0.120 RESID 33 (E): N 120.010 120.010 119.039 0.971 RESID 33 (E): HA 4.218 4.218 4.095 0.123 RESID 33 (E): CA 58.380 58.380 59.294 -0.914 RESID 33 (E): CB 28.180 28.180 29.834 -1.654 RESID 33 (E): H 8.156 8.156 8.470 -0.314 RESID 34 (V): N 125.322 125.322 120.683 4.639 RESID 34 (V): HA 3.642 3.642 3.675 -0.033 RESID 34 (V): CA 66.850 66.850 66.360 0.490 RESID 34 (V): CB 31.840 31.840 31.779 0.061 RESID 34 (V): H 9.243 9.243 8.023 1.220 RESID 35 (A): N 123.214 123.214 121.345 1.869 RESID 35 (A): HA 4.098 4.098 3.969 0.129 RESID 35 (A): CA 55.742 55.742 55.607 0.135 RESID 35 (A): CB 17.250 17.250 18.242 -0.992 RESID 35 (A): H 8.160 8.160 8.390 -0.230 RESID 36 (K): N 117.979 117.979 117.488 0.491 RESID 36 (K): HA 3.995 3.995 4.055 -0.060 RESID 36 (K): CA 59.800 59.800 58.826 0.974 RESID 36 (K): CB 32.862 32.862 32.224 0.638 RESID 36 (K): H 7.607 7.607 7.841 -0.234 RESID 37 (L): N 120.957 120.957 122.346 -1.389 RESID 37 (L): HA 4.003 4.003 4.050 -0.047 RESID 37 (L): CA 58.510 58.510 57.924 0.586 RESID 37 (L): CB 42.030 42.030 41.864 0.166 RESID 37 (L): H 7.762 7.762 7.617 0.145 RESID 38 (L): N 118.910 118.910 119.145 -0.235 RESID 38 (L): HA 3.976 3.976 3.874 0.102 RESID 38 (L): CA 58.270 58.270 58.222 0.048 RESID 38 (L): CB 40.958 40.958 41.075 -0.117 RESID 38 (L): H 8.636 8.636 7.941 0.695 RESID 39 (K): N 120.804 120.804 118.961 1.843 RESID 39 (K): HA 4.080 4.080 3.970 0.111 RESID 39 (K): CA 59.451 59.451 59.154 0.297 RESID 39 (K): CB 32.658 32.658 32.100 0.558 RESID 39 (K): H 7.864 7.864 7.619 0.245 RESID 40 (L): N 120.940 120.940 120.634 0.306 RESID 40 (L): HA 4.110 4.110 3.961 0.149 RESID 40 (L): CA 57.940 57.940 57.917 0.023 RESID 40 (L): CB 43.086 43.086 41.646 1.440 RESID 40 (L): H 7.831 7.831 8.369 -0.538 RESID 41 (K): N 117.563 117.563 118.885 -1.322 RESID 41 (K): HA 3.850 3.850 3.853 -0.003 RESID 41 (K): CA 60.080 60.080 59.879 0.201 RESID 41 (K): CB 32.503 32.503 32.239 0.264 RESID 41 (K): H 8.493 8.493 7.843 0.650 RESID 42 (A): N 121.396 121.396 119.369 2.027 RESID 42 (A): HA 4.189 4.189 4.124 0.065 RESID 42 (A): CA 54.280 54.280 54.333 -0.053 RESID 42 (A): CB 17.900 17.900 18.107 -0.207 RESID 42 (A): H 7.918 7.918 7.700 0.218 RESID 43 (Q): N 116.883 116.883 117.474 -0.591 RESID 43 (Q): HA 4.136 4.136 4.140 -0.004 RESID 43 (Q): CA 57.410 57.410 57.803 -0.393 RESID 43 (Q): CB 29.580 29.580 29.012 0.568 RESID 43 (Q): H 7.591 7.591 7.530 0.061 RESID 44 (L): N 119.828 119.828 118.795 1.033 RESID 44 (L): HA 4.208 4.208 3.939 0.269 RESID 44 (L): CA 56.077 56.077 57.113 -1.036 RESID 44 (L): CB 42.427 42.427 41.923 0.504 RESID 44 (L): H 7.574 7.574 7.857 -0.283 RESID 45 (G): N 106.906 106.906 106.476 0.430 RESID 45 (G): CA 44.524 44.524 44.345 0.179 RESID 45 (G): H 7.687 7.687 7.966 -0.279 RESID 46 (P): HA 4.447 4.447 4.473 -0.026 RESID 46 (P): CA 63.110 63.110 62.529 0.581 RESID 46 (P): CB 32.430 32.430 32.013 0.417 RESID 47 (D): N 121.060 121.060 118.551 2.509 RESID 47 (D): HA 4.578 4.578 4.715 -0.137 RESID 47 (D): CA 54.482 54.482 53.636 0.846 RESID 47 (D): CB 41.003 41.003 43.538 -2.535 RESID 47 (D): H 8.446 8.446 8.428 0.018 RESID 48 (E): N 123.347 123.347 121.191 2.156 RESID 48 (E): HA 4.244 4.244 4.072 0.172 RESID 48 (E): CA 56.930 56.930 59.074 -2.144 RESID 48 (E): CB 30.547 30.547 29.680 0.867 RESID 48 (E): H 8.577 8.577 8.732 -0.155 RESID 49 (S): N 116.751 116.751 114.966 1.785 RESID 49 (S): HA 4.349 4.349 4.308 0.041 RESID 49 (S): CA 59.380 59.380 60.477 -1.097 RESID 49 (S): CB 63.460 63.460 63.292 0.168 RESID 49 (S): H 8.399 8.399 8.149 0.250 RESID 50 (K): N 121.935 121.935 118.749 3.186 RESID 50 (K): HA 4.441 4.441 4.346 0.095 RESID 50 (K): CA 56.520 56.520 57.350 -0.830 RESID 50 (K): CB 30.455 30.455 32.735 -2.280 RESID 50 (K): H 8.058 8.058 7.979 0.079 RESID 51 (Q): N 122.155 122.155 115.674 6.481 RESID 51 (Q): HA 4.203 4.203 3.856 0.347 RESID 51 (Q): CA 57.209 57.209 58.360 -1.151 RESID 51 (Q): CB 30.788 30.788 27.806 2.982 RESID 51 (Q): H 8.273 8.273 8.203 0.070 RESID 52 (K): N 122.761 122.761 119.313 3.448 RESID 52 (K): HA 4.315 4.315 4.237 0.078 RESID 52 (K): CA 56.480 56.480 55.359 1.121 RESID 52 (K): CB 32.922 32.922 33.645 -0.723 RESID 52 (K): H 8.251 8.251 7.941 0.310 RESID 53 (F): N 121.326 121.326 118.495 2.831 RESID 53 (F): HA 4.644 4.644 4.770 -0.126 RESID 53 (F): CA 57.640 57.640 55.652 1.988 RESID 53 (F): CB 39.588 39.588 37.256 2.332 RESID 53 (F): H 8.153 8.153 7.505 0.648 RESID 54 (V): N 122.941 122.941 117.813 5.128 RESID 54 (V): HA 4.043 4.043 3.711 0.332 RESID 54 (V): CA 61.980 61.980 62.736 -0.756 RESID 54 (V): CB 33.181 33.181 30.971 2.210 RESID 54 (V): H 7.960 7.960 7.752 0.208 RESID 55 (L): N 126.751 126.751 124.494 2.257 RESID 55 (L): HA 4.313 4.313 4.310 0.003 RESID 55 (L): CA 55.060 55.060 55.945 -0.885 RESID 55 (L): CB 42.315 42.315 42.475 -0.160 RESID 55 (L): H 8.226 8.226 8.183 0.043 RESID 56 (K): N 123.614 123.614 119.118 4.496 RESID 56 (K): HA 4.372 4.372 4.781 -0.409 RESID 56 (K): CA 55.912 55.912 55.791 0.121 RESID 56 (K): CB 33.191 33.191 35.528 -2.337 RESID 56 (K): H 8.320 8.320 8.645 -0.325 RESID 57 (T): N 115.794 115.794 113.731 2.063 RESID 57 (T): HA 4.349 4.349 4.714 -0.365 RESID 57 (T): CA 58.960 58.960 59.839 -0.879 RESID 57 (T): CB 70.740 70.740 69.071 1.669 RESID 57 (T): H 7.892 7.892 8.008 -0.116 RESID 59 (K): N 121.755 121.755 121.964 -0.209 RESID 59 (K): HA 4.227 4.227 4.456 -0.229 RESID 59 (K): CA 56.520 56.520 55.163 1.357 RESID 59 (K): CB 33.094 33.094 33.463 -0.369 RESID 59 (K): H 8.300 8.300 8.299 0.001 RESID 60 (A): N 125.263 125.263 124.558 0.705 RESID 60 (A): HA 4.278 4.278 4.391 -0.113 RESID 60 (A): CA 52.864 52.864 52.885 -0.021 RESID 60 (A): CB 18.980 18.980 19.653 -0.673 RESID 60 (A): H 8.290 8.290 8.363 -0.073 RESID 61 (L): N 121.255 121.255 122.049 -0.794 RESID 61 (L): HA 4.280 4.280 4.477 -0.197 RESID 61 (L): CA 55.585 55.585 54.299 1.286 RESID 61 (L): CB 42.245 42.245 42.022 0.223 RESID 61 (L): H 8.144 8.144 8.030 0.114 RESID 62 (E): N 121.401 121.401 125.398 -3.997 RESID 62 (E): HA 4.276 4.276 4.271 0.005 RESID 62 (E): CA 56.930 56.930 56.589 0.341 RESID 62 (E): CB 30.235 30.235 30.525 -0.290 RESID 62 (E): H 8.266 8.266 8.654 -0.388 RESID 64 (K): N 120.575 120.575 121.827 -1.252 RESID 64 (K): HA 4.244 4.244 4.513 -0.269 RESID 64 (K): CA 56.085 56.085 56.256 -0.171 RESID 64 (K): CB 29.470 29.470 32.336 -2.866 RESID 64 (K): H 8.106 8.106 7.691 0.415 RESID 65 (I): N 122.492 122.492 117.560 4.932 RESID 65 (I): HA 4.140 4.140 4.467 -0.327 RESID 65 (I): CA 61.180 61.180 59.850 1.330 RESID 65 (I): CB 38.550 38.550 39.752 -1.202 RESID 65 (I): H 8.135 8.135 7.789 0.346 RESID 66 (R): N 125.714 125.714 121.991 3.723 RESID 66 (R): HA 4.468 4.468 4.208 0.260 RESID 66 (R): CA 56.067 56.067 57.462 -1.395 RESID 66 (R): CB 31.026 31.026 30.571 0.455 RESID 66 (R): H 8.402 8.402 8.544 -0.142 RESID 67 (T): N 115.622 115.622 109.970 5.652 RESID 67 (T): HA 4.445 4.445 4.753 -0.308 RESID 67 (T): CA 61.650 61.650 60.890 0.760 RESID 67 (T): CB 69.620 69.620 69.881 -0.261 RESID 67 (T): H 8.281 8.281 7.776 0.505 RESID 68 (T): N 116.774 116.774 120.468 -3.694 RESID 68 (T): HA 4.503 4.503 4.339 0.164 RESID 68 (T): CA 61.050 61.050 63.454 -2.404 RESID 68 (T): CB 69.210 69.210 69.159 0.050 RESID 68 (T): H 8.076 8.076 8.177 -0.101 RESID 69 (E): N 124.048 124.048 120.874 3.174 RESID 69 (E): HA 4.376 4.376 4.437 -0.061 RESID 69 (E): CA 56.400 56.400 56.313 0.087 RESID 69 (E): CB 30.618 30.618 30.641 -0.023 RESID 69 (E): H 8.515 8.515 8.324 0.191 RESID 70 (T): N 118.988 118.988 111.307 7.681 RESID 70 (T): HA 3.741 3.741 4.558 -0.817 RESID 70 (T): CA 64.680 64.680 61.805 2.875 RESID 70 (T): CB 68.770 68.770 70.309 -1.539 RESID 70 (T): H 8.259 8.259 7.334 0.925 RESID 71 (Q): N 125.858 125.858 128.451 -2.593 RESID 71 (Q): HA 4.294 4.294 4.459 -0.165 RESID 71 (Q): CA 57.400 57.400 57.807 -0.407 RESID 71 (Q): CB 32.071 32.071 31.022 1.049 RESID 71 (Q): H 8.795 8.795 9.003 -0.208 RESID 72 (V): N 113.505 113.505 110.885 2.620 RESID 72 (V): HA 4.898 4.898 4.888 0.010 RESID 72 (V): CA 58.620 58.620 59.305 -0.685 RESID 72 (V): CB 35.404 35.404 35.328 0.076 RESID 72 (V): H 7.325 7.325 7.558 -0.233 RESID 73 (L): N 128.725 128.725 121.678 7.047 RESID 73 (L): HA 5.092 5.092 5.076 0.016 RESID 73 (L): CA 52.740 52.740 54.101 -1.361 RESID 73 (L): CB 45.081 45.081 45.168 -0.087 RESID 73 (L): H 8.170 8.170 7.577 0.593 RESID 74 (V): N 127.634 127.634 127.751 -0.117 RESID 74 (V): HA 4.766 4.766 4.670 0.096 RESID 74 (V): CA 62.090 62.090 62.616 -0.526 RESID 74 (V): CB 31.690 31.690 32.659 -0.969 RESID 74 (V): H 8.913 8.913 8.504 0.409 RESID 75 (A): N 132.602 132.602 131.245 1.357 RESID 75 (A): HA 4.807 4.807 4.785 0.022 RESID 75 (A): CA 50.900 50.900 50.139 0.761 RESID 75 (A): CB 23.920 23.920 22.217 1.703 RESID 75 (A): H 9.421 9.421 8.944 0.477 RESID 76 (S): N 111.274 111.274 118.784 -7.510 RESID 76 (S): HA 4.951 4.951 5.021 -0.070 RESID 76 (S): CA 56.940 56.940 56.314 0.626 RESID 76 (S): CB 65.960 65.960 64.794 1.165 RESID 76 (S): H 8.106 8.106 8.439 -0.333 RESID 77 (A): N 125.393 125.393 129.298 -3.905 RESID 77 (A): HA 4.461 4.461 4.200 0.261 RESID 77 (A): CA 52.754 52.754 53.118 -0.364 RESID 77 (A): CB 19.740 19.740 19.324 0.416 RESID 77 (A): H 9.004 9.004 8.437 0.567 RESID 78 (Q): N 116.290 116.290 119.438 -3.148 RESID 78 (Q): HA 4.443 4.443 4.303 0.140 RESID 78 (Q): CA 56.630 56.630 55.598 1.032 RESID 78 (Q): CB 30.553 30.553 29.444 1.109 RESID 78 (Q): H 7.985 7.985 7.956 0.029 RESID 81 (L): HA 4.563 4.563 4.541 0.022 RESID 81 (L): CA 47.000 47.000 54.873 -7.873 RESID 81 (L): CB 41.021 41.021 43.774 -2.753 RESID 82 (L): HA 4.798 4.798 4.066 0.732 RESID 83 (E): HA 3.906 3.906 3.957 -0.051 RESID 85 (R): N 119.948 119.948 120.036 -0.088 RESID 85 (R): HA 3.871 3.871 4.029 -0.158 RESID 85 (R): CA 60.680 60.680 59.407 1.273 RESID 85 (R): CB 31.921 31.921 29.822 2.099 RESID 85 (R): H 8.229 8.229 7.903 0.326 RESID 86 (L): N 120.227 120.227 119.258 0.969 RESID 86 (L): HA 3.826 3.826 4.053 -0.227 RESID 86 (L): CA 58.190 58.190 57.968 0.222 RESID 86 (L): CB 41.588 41.588 41.955 -0.367 RESID 86 (L): H 8.459 8.459 7.882 0.577 RESID 87 (K): N 120.470 120.470 120.059 0.411 RESID 87 (K): HA 4.021 4.021 4.003 0.018 RESID 87 (K): CA 59.380 59.380 59.627 -0.247 RESID 87 (K): CB 32.898 32.898 32.169 0.729 RESID 87 (K): H 7.945 7.945 7.577 0.368 RESID 88 (L): N 119.799 119.799 120.935 -1.136 RESID 88 (L): HA 4.207 4.207 3.972 0.235 RESID 88 (L): CA 57.680 57.680 58.090 -0.410 RESID 88 (L): CB 41.225 41.225 42.072 -0.847 RESID 88 (L): H 7.547 7.547 8.498 -0.951 RESID 89 (V): N 118.828 118.828 118.660 0.168 RESID 89 (V): HA 3.318 3.318 3.520 -0.202 RESID 89 (V): CA 67.750 67.750 66.728 1.022 RESID 89 (V): CB 31.378 31.378 31.323 0.055 RESID 89 (V): H 8.347 8.347 8.057 0.290 RESID 90 (S): N 114.835 114.835 115.505 -0.670 RESID 90 (S): HA 4.207 4.207 4.138 0.069 RESID 90 (S): CA 62.000 62.000 62.260 -0.260 RESID 90 (S): CB 62.770 62.770 62.678 0.092 RESID 90 (S): H 7.942 7.942 8.048 -0.106 RESID 91 (E): HA 4.043 4.043 4.131 -0.088 RESID 91 (E): CA 59.440 59.440 59.269 0.171 RESID 91 (E): CB 30.234 30.234 29.860 0.373 RESID 92 (L): N 119.720 119.720 119.718 0.002 RESID 92 (L): HA 3.948 3.948 4.053 -0.105 RESID 92 (L): CA 58.120 58.120 57.539 0.581 RESID 92 (L): CB 40.576 40.576 41.906 -1.329 RESID 92 (L): H 8.379 8.379 8.390 -0.011 RESID 93 (Q): N 120.938 120.938 119.432 1.506 RESID 93 (Q): HA 4.553 4.553 4.912 -0.359 RESID 93 (Q): CA 59.050 59.050 58.215 0.835 RESID 93 (Q): CB 27.980 27.980 29.492 -1.512 RESID 93 (Q): H 8.751 8.751 8.151 0.600 RESID 94 (D): N 122.442 122.442 119.992 2.450 RESID 94 (D): HA 4.459 4.459 4.528 -0.069 RESID 94 (D): CA 57.100 57.100 56.161 0.939 RESID 94 (D): CB 40.261 40.261 41.081 -0.820 RESID 94 (D): H 8.470 8.470 8.531 -0.061 RESID 95 (A): N 120.437 120.437 121.340 -0.903 RESID 95 (A): HA 4.512 4.512 4.378 0.134 RESID 95 (A): CA 51.745 51.745 53.644 -1.899 RESID 95 (A): CB 20.020 20.020 19.850 0.170 RESID 95 (A): H 7.340 7.340 7.888 -0.548 RESID 96 (G): N 106.865 106.865 105.222 1.643 RESID 96 (G): CA 45.290 45.290 44.813 0.477 RESID 96 (G): H 7.987 7.987 8.017 -0.030 RESID 97 (I): N 122.489 122.489 118.007 4.482 RESID 97 (I): HA 4.254 4.254 4.533 -0.279 RESID 97 (I): CA 58.650 58.650 58.185 0.465 RESID 97 (I): CB 37.973 37.973 41.026 -3.053 RESID 97 (I): H 8.062 8.062 8.443 -0.381 RESID 98 (K): N 127.459 127.459 123.208 4.251 RESID 98 (K): HA 4.507 4.507 4.169 0.338 RESID 98 (K): CA 55.921 55.921 57.053 -1.132 RESID 98 (K): CB 31.434 31.434 31.191 0.243 RESID 98 (K): H 8.574 8.574 8.940 -0.366 RESID 99 (A): N 130.423 130.423 129.138 1.285 RESID 99 (A): HA 5.764 5.764 4.908 0.856 RESID 99 (A): CA 49.211 49.211 50.675 -1.464 RESID 99 (A): CB 24.870 24.870 20.692 4.178 RESID 99 (A): H 7.813 7.813 8.353 -0.540 RESID 100 (E): N 118.988 118.988 123.978 -4.990 RESID 100 (E): HA 4.835 4.835 4.789 0.046 RESID 100 (E): CA 54.706 54.706 55.180 -0.474 RESID 100 (E): CB 35.921 35.921 32.776 3.145 RESID 100 (E): H 8.226 8.226 8.731 -0.505 RESID 101 (L): N 120.024 120.024 121.089 -1.065 RESID 101 (L): HA 4.714 4.714 4.910 -0.196 RESID 101 (L): CA 54.760 54.760 54.434 0.326 RESID 101 (L): CB 44.084 44.084 43.399 0.685 RESID 101 (L): H 8.478 8.478 8.441 0.037 RESID 102 (L): N 118.623 118.623 121.007 -2.384 RESID 102 (L): HA 4.034 4.034 4.033 0.001 RESID 102 (L): CA 58.460 58.460 54.680 3.780 RESID 102 (L): CB 41.225 41.225 43.481 -2.256 RESID 102 (L): H 8.763 8.763 8.006 0.757 RESID 103 (Y): N 115.970 115.970 111.748 4.222 RESID 103 (Y): HA 4.582 4.582 4.136 0.446 RESID 103 (Y): CA 55.973 55.973 57.595 -1.622 RESID 103 (Y): CB 38.732 38.732 35.294 3.438 RESID 103 (Y): H 7.378 7.378 6.957 0.421 RESID 104 (K): N 120.577 120.577 120.331 0.246 RESID 104 (K): HA 4.139 4.139 4.080 0.059 RESID 104 (K): CA 56.480 56.480 57.226 -0.746 RESID 104 (K): CB 32.922 32.922 31.754 1.168 RESID 104 (K): H 7.906 7.906 7.838 0.068 RESID 110 (L): HA 4.029 4.029 4.058 -0.029 RESID 112 (Q): HA 3.999 3.999 4.034 -0.035 RESID 113 (L): N 120.147 120.147 119.601 0.546 RESID 113 (L): HA 3.983 3.983 4.233 -0.250 RESID 113 (L): CA 58.420 58.420 56.842 1.578 RESID 113 (L): CB 40.593 40.593 41.174 -0.581 RESID 113 (L): H 8.365 8.365 8.218 0.147 RESID 114 (Q): N 119.995 119.995 120.502 -0.507 RESID 114 (Q): HA 4.037 4.037 4.046 -0.009 RESID 114 (Q): CA 58.970 58.970 59.629 -0.659 RESID 114 (Q): CB 28.190 28.190 29.104 -0.914 RESID 114 (Q): H 8.126 8.126 8.576 -0.450 RESID 115 (Y): N 120.358 120.358 120.446 -0.088 RESID 115 (Y): HA 4.295 4.295 4.286 0.009 RESID 115 (Y): CA 61.030 61.030 61.421 -0.391 RESID 115 (Y): CB 37.769 37.769 38.788 -1.019 RESID 115 (Y): H 7.819 7.819 8.835 -1.016 RESID 116 (C): N 116.264 116.264 119.108 -2.844 RESID 116 (C): HA 3.816 3.816 3.979 -0.163 RESID 116 (C): CA 64.230 64.230 63.894 0.336 RESID 116 (C): CB 27.320 27.320 27.865 -0.545 RESID 116 (C): H 7.710 7.710 8.256 -0.546 RESID 117 (E): N 119.526 119.526 119.773 -0.247 RESID 117 (E): HA 3.848 3.848 4.007 -0.159 RESID 117 (E): CA 59.150 59.150 59.196 -0.046 RESID 117 (E): CB 29.700 29.700 29.643 0.057 RESID 117 (E): H 7.912 7.912 7.830 0.082 RESID 118 (E): N 119.875 119.875 118.589 1.286 RESID 118 (E): HA 3.969 3.969 4.144 -0.175 RESID 118 (E): CA 58.780 58.780 58.367 0.412 RESID 118 (E): CB 29.810 29.810 29.841 -0.031 RESID 118 (E): H 7.988 7.988 7.797 0.191 RESID 119 (A): N 119.118 119.118 119.360 -0.242 RESID 119 (A): HA 4.166 4.166 4.041 0.125 RESID 119 (A): CA 52.654 52.654 52.295 0.359 RESID 119 (A): CB 19.080 19.080 18.066 1.014 RESID 119 (A): H 8.137 8.137 7.457 0.680 RESID 120 (G): N 106.604 106.604 106.702 -0.098 RESID 120 (G): CA 46.377 46.377 44.287 2.090 RESID 120 (G): H 7.550 7.550 7.605 -0.055 RESID 121 (I): N 124.026 124.026 116.065 7.961 RESID 121 (I): HA 4.011 4.011 4.317 -0.306 RESID 121 (I): CA 63.050 63.050 61.962 1.087 RESID 121 (I): CB 40.051 40.051 37.312 2.739 RESID 121 (I): H 7.918 7.918 8.383 -0.465 RESID 123 (L): N 119.541 119.541 118.030 1.511 RESID 123 (L): HA 5.503 5.503 5.074 0.429 RESID 123 (L): CA 53.686 53.686 53.712 -0.026 RESID 123 (L): CB 47.057 47.057 46.639 0.418 RESID 123 (L): H 6.973 6.973 7.764 -0.791 RESID 124 (V): N 119.580 119.580 117.747 1.833 RESID 124 (V): HA 5.036 5.036 5.001 0.035 RESID 124 (V): CA 59.580 59.580 60.618 -1.038 RESID 124 (V): CB 35.257 35.257 35.424 -0.167 RESID 124 (V): H 8.823 8.823 9.172 -0.349 RESID 125 (A): N 130.810 130.810 128.937 1.873 RESID 125 (A): HA 5.156 5.156 5.456 -0.300 RESID 125 (A): CA 49.195 49.195 49.786 -0.591 RESID 125 (A): CB 20.060 20.060 21.063 -1.003 RESID 125 (A): H 9.083 9.083 9.079 0.004 RESID 126 (I): N 124.925 124.925 126.098 -1.173 RESID 126 (I): HA 4.503 4.503 5.130 -0.627 RESID 126 (I): CA 60.960 60.960 60.448 0.512 RESID 126 (I): CB 39.805 39.805 39.888 -0.083 RESID 126 (I): H 9.564 9.564 9.002 0.562 RESID 127 (I): HA 4.643 4.643 4.430 0.213 RESID 127 (I): CA 59.440 59.440 60.006 -0.566 RESID 127 (I): CB 41.002 41.002 39.952 1.050 RESID 129 (E): N 121.547 121.547 115.520 6.027 RESID 129 (E): HA 3.948 3.948 4.231 -0.283 RESID 129 (E): CA 60.400 60.400 56.881 3.519 RESID 129 (E): CB 30.302 30.302 29.630 0.672 RESID 129 (E): H 9.035 9.035 8.040 0.995 RESID 130 (Q): N 120.221 120.221 119.690 0.531 RESID 130 (Q): HA 3.877 3.877 4.414 -0.537 RESID 130 (Q): CA 58.420 58.420 58.689 -0.269 RESID 130 (Q): CB 28.400 28.400 28.560 -0.160 RESID 130 (Q): H 8.914 8.914 8.435 0.479 RESID 131 (E): N 120.680 120.680 119.159 1.521 RESID 131 (E): HA 3.939 3.939 4.243 -0.304 RESID 131 (E): CA 61.210 61.210 59.106 2.104 RESID 131 (E): CB 28.170 28.170 29.240 -1.070 RESID 131 (E): H 8.871 8.871 8.604 0.267 RESID 132 (L): N 118.303 118.303 117.712 0.591 RESID 132 (L): HA 4.362 4.362 4.207 0.155 RESID 132 (L): CA 56.116 56.116 57.978 -1.862 RESID 132 (L): CB 41.823 41.823 41.473 0.350 RESID 132 (L): H 8.152 8.152 8.025 0.127 RESID 133 (K): N 120.924 120.924 118.146 2.778 RESID 133 (K): HA 4.081 4.081 3.980 0.101 RESID 133 (K): CA 59.580 59.580 59.163 0.417 RESID 133 (K): CB 32.472 32.472 32.525 -0.053 RESID 133 (K): H 7.631 7.631 7.515 0.116 RESID 134 (D): N 118.256 118.256 115.696 2.560 RESID 134 (D): HA 4.669 4.669 4.551 0.118 RESID 134 (D): CA 55.151 55.151 56.201 -1.050 RESID 134 (D): CB 41.381 41.381 41.559 -0.178 RESID 134 (D): H 7.985 7.985 7.743 0.242 RESID 135 (G): N 109.383 109.383 105.454 3.929 RESID 135 (G): CA 46.563 46.563 45.167 1.396 RESID 135 (G): H 8.019 8.019 7.577 0.442 RESID 136 (V): N 117.112 117.112 122.448 -5.336 RESID 136 (V): HA 4.903 4.903 4.000 0.903 RESID 136 (V): CA 59.950 59.950 63.089 -3.139 RESID 136 (V): CB 35.885 35.885 31.590 4.295 RESID 136 (V): H 8.229 8.229 8.284 -0.055 RESID 137 (I): N 121.971 121.971 128.554 -6.583 RESID 137 (I): HA 4.174 4.174 4.297 -0.123 RESID 137 (I): CA 58.560 58.560 60.002 -1.442 RESID 137 (I): CB 40.789 40.789 40.647 0.142 RESID 137 (I): H 8.975 8.975 9.215 -0.240 RESID 138 (K): N 126.613 126.613 128.843 -2.230 RESID 138 (K): HA 4.924 4.924 5.034 -0.110 RESID 138 (K): CA 55.715 55.715 55.100 0.615 RESID 138 (K): CB 33.217 33.217 33.281 -0.064 RESID 138 (K): H 7.726 7.726 8.352 -0.626 RESID 139 (L): N 129.177 129.177 126.087 3.090 RESID 139 (L): HA 5.203 5.203 4.403 0.800 RESID 139 (L): CA 53.290 53.290 54.686 -1.396 RESID 139 (L): CB 44.760 44.760 44.106 0.654 RESID 139 (L): H 9.404 9.404 8.262 1.142 RESID 140 (R): N 128.243 128.243 124.898 3.345 RESID 140 (R): HA 5.262 5.262 5.014 0.247 RESID 140 (R): CA 53.685 53.685 55.054 -1.369 RESID 140 (R): CB 27.990 27.990 33.791 -5.801 RESID 140 (R): H 9.540 9.540 8.691 0.849 RESID 142 (V): N 129.670 129.670 122.909 6.761 RESID 142 (V): HA 3.547 3.547 3.707 -0.160 RESID 142 (V): CA 65.950 65.950 64.941 1.010 RESID 142 (V): CB 32.688 32.688 31.398 1.290 RESID 142 (V): H 8.336 8.336 7.888 0.448 RESID 143 (T): N 111.061 111.061 112.706 -1.645 RESID 143 (T): HA 4.157 4.157 4.212 -0.055 RESID 143 (T): CA 69.400 69.400 64.849 4.551 RESID 143 (T): CB 70.020 70.020 69.490 0.529 RESID 143 (T): H 8.248 8.248 7.876 0.372 RESID 144 (S): N 115.158 115.158 115.396 -0.238 RESID 144 (S): HA 4.514 4.514 4.450 0.064 RESID 144 (S): CA 58.370 58.370 60.411 -2.041 RESID 144 (S): CB 64.500 64.500 63.636 0.864 RESID 144 (S): H 7.812 7.812 8.478 -0.666 RESID 145 (R): N 116.527 116.527 120.209 -3.682 RESID 145 (R): HA 3.826 3.826 4.572 -0.746 RESID 145 (R): CA 58.300 58.300 55.154 3.146 RESID 145 (R): CB 28.200 28.200 32.756 -4.556 RESID 145 (R): H 7.836 7.836 8.060 -0.224 RESID 146 (E): N 119.889 119.889 117.435 2.454 RESID 146 (E): HA 4.269 4.269 4.523 -0.254 RESID 146 (E): CA 56.930 56.930 55.164 1.766 RESID 146 (E): CB 31.638 31.638 31.073 0.565 RESID 146 (E): H 7.675 7.675 8.274 -0.599 RESID 147 (E): N 124.286 124.286 119.700 4.586 RESID 147 (E): HA 5.319 5.319 4.209 1.110 RESID 147 (E): CA 54.935 54.935 57.758 -2.823 RESID 147 (E): CB 33.740 33.740 30.188 3.552 RESID 147 (E): H 8.602 8.602 8.455 0.147 RESID 148 (V): N 120.587 120.587 121.229 -0.642 RESID 148 (V): HA 4.534 4.534 4.237 0.297 RESID 148 (V): CA 59.660 59.660 60.604 -0.944 RESID 148 (V): CB 35.690 35.690 36.278 -0.588 RESID 148 (V): H 8.536 8.536 8.133 0.403 RESID 149 (D): N 125.031 125.031 125.591 -0.560 RESID 149 (D): HA 5.154 5.154 4.875 0.279 RESID 149 (D): CA 53.913 53.913 53.508 0.404 RESID 149 (D): CB 40.781 40.781 41.571 -0.790 RESID 149 (D): H 8.411 8.411 8.320 0.091 RESID 150 (V): N 123.264 123.264 119.199 4.065 RESID 150 (V): HA 4.400 4.400 4.718 -0.318 RESID 150 (V): CA 59.640 59.640 59.538 0.102 RESID 150 (V): CB 35.025 35.025 35.329 -0.304 RESID 150 (V): H 9.061 9.061 9.030 0.031 RESID 151 (R): N 125.112 125.112 119.019 6.093 RESID 151 (R): HA 4.408 4.408 4.808 -0.400 RESID 151 (R): CA 57.110 57.110 54.328 2.783 RESID 151 (R): CB 29.890 29.890 33.615 -3.725 RESID 151 (R): H 9.048 9.048 8.401 0.647 RESID 152 (R): N 124.828 124.828 124.909 -0.081 RESID 152 (R): HA 3.666 3.666 3.788 -0.122 RESID 152 (R): CA 60.030 60.030 60.957 -0.927 RESID 152 (R): CB 30.010 30.010 30.004 0.006 RESID 152 (R): H 8.582 8.582 8.910 -0.328 RESID 153 (E): N 116.730 116.730 116.585 0.145 RESID 153 (E): HA 4.200 4.200 3.982 0.218 RESID 153 (E): CA 58.970 58.970 59.813 -0.843 RESID 153 (E): CB 28.580 28.580 28.926 -0.346 RESID 153 (E): H 9.924 9.924 8.635 1.289 RESID 154 (D): N 119.318 119.318 119.751 -0.433 RESID 154 (D): HA 5.018 5.018 4.512 0.506 RESID 154 (D): CA 54.392 54.392 56.605 -2.213 RESID 154 (D): CB 42.290 42.290 40.743 1.547 RESID 154 (D): H 7.758 7.758 7.914 -0.156 RESID 155 (L): N 121.863 121.863 122.499 -0.636 RESID 155 (L): HA 3.815 3.815 4.027 -0.212 RESID 155 (L): CA 59.170 59.170 58.376 0.794 RESID 155 (L): CB 42.628 42.628 41.777 0.851 RESID 155 (L): H 7.315 7.315 8.246 -0.931 RESID 156 (V): N 118.555 118.555 118.179 0.376 RESID 156 (V): HA 3.255 3.255 3.680 -0.425 RESID 156 (V): CA 67.660 67.660 65.701 1.959 RESID 156 (V): CB 31.230 31.230 30.655 0.575 RESID 156 (V): H 8.490 8.490 7.842 0.648 RESID 157 (E): N 118.568 118.568 120.008 -1.440 RESID 157 (E): HA 3.910 3.910 3.974 -0.064 RESID 157 (E): CA 59.420 59.420 59.647 -0.227 RESID 157 (E): H 8.138 8.138 7.877 0.261 RESID 158 (E): N 118.484 118.484 120.328 -1.844 RESID 158 (E): HA 4.140 4.140 4.088 0.052 RESID 158 (E): CA 57.290 57.290 59.452 -2.162 RESID 158 (E): CB 29.474 29.474 29.537 -0.063 RESID 158 (E): H 8.138 8.138 8.128 0.010 RESID 159 (I): N 119.508 119.508 120.330 -0.822 RESID 159 (I): HA 3.428 3.428 3.457 -0.029 RESID 159 (I): CA 65.890 65.890 65.904 -0.014 RESID 159 (I): CB 30.000 30.000 37.784 -7.784 RESID 159 (I): H 8.482 8.482 7.703 0.779 RESID 160 (K): N 121.513 121.513 118.789 2.724 RESID 160 (K): HA 3.778 3.778 3.958 -0.180 RESID 160 (K): CA 60.850 60.850 59.655 1.195 RESID 160 (K): CB 32.250 32.250 32.037 0.213 RESID 160 (K): H 8.424 8.424 7.807 0.617 RESID 161 (R): N 118.966 118.966 118.997 -0.031 RESID 161 (R): HA 4.069 4.069 4.088 -0.019 RESID 161 (R): CA 59.330 59.330 58.725 0.605 RESID 161 (R): CB 30.892 30.892 30.110 0.782 RESID 161 (R): H 8.248 8.248 7.716 0.532 RESID 162 (R): N 117.033 117.033 117.853 -0.820 RESID 162 (R): HA 4.242 4.242 4.253 -0.011 RESID 162 (R): CA 58.058 58.058 58.417 -0.359 RESID 162 (R): CB 31.790 31.790 30.228 1.562 RESID 162 (R): H 7.811 7.811 7.845 -0.034 RESID 163 (T): N 108.588 108.588 114.614 -6.026 RESID 163 (T): HA 4.549 4.549 4.095 0.454 RESID 163 (T): CA 61.820 61.820 65.013 -3.193 RESID 163 (T): CB 70.020 70.020 69.046 0.974 RESID 163 (T): H 7.831 7.831 7.757 0.074 RESID 164 (G): N 110.640 110.640 110.478 0.162 RESID 164 (G): CA 45.713 45.713 45.121 0.592 RESID 164 (G): H 7.847 7.847 7.593 0.254 RESID 165 (Q): N 120.993 120.993 120.312 0.681 RESID 165 (Q): HA 3.942 3.942 4.625 -0.683 RESID 165 (Q): CA 56.077 56.077 53.441 2.636 RESID 165 (Q): CB 29.569 29.569 29.985 -0.416 RESID 165 (Q): H 8.141 8.141 8.403 -0.262 RESID 167 (L): N 122.540 122.540 124.488 -1.948 RESID 167 (L): H 8.370 8.370 8.252 0.118 RESID 168 (S): N 116.635 116.635 115.707 0.928 RESID 168 (S): H 8.269 8.269 8.258 0.011 RESID 169 (I): N 122.767 122.767 119.873 2.894 RESID 169 (I): H 8.165 8.165 8.194 -0.029 N HA C CA CB H RESID 3 (R): 0.555 0.049 ----- -0.048 -0.198 -0.327 RESID 4 (A): -0.336 0.049 ----- 0.121 -0.111 -0.319 RESID 5 (A): -0.673 0.092 ----- -0.072 0.314 -0.371 RESID 6 (L): 2.349 0.189 ----- -0.279 0.501 -0.315 RESID 7 (E): -0.288 -0.008 ----- 0.028 0.085 0.760 RESID 8 (E): 0.516 0.076 ----- 0.569 0.268 -0.155 RESID 9 (L): 0.399 0.079 ----- 0.200 0.045 -0.030 RESID 10 (V): 0.648 -0.016 ----- -0.175 0.820 0.491 RESID 11 (K): 2.839 0.081 ----- -0.143 0.074 0.335 RESID 12 (L): 3.030 0.078 ----- 0.408 0.243 0.721 RESID 13 (Q): 1.991 0.244 ----- -2.400 -1.750 1.245 RESID 14 (G): 2.025 ----- ----- 0.685 ----- 0.151 RESID 15 (E): 1.255 0.210 ----- -1.158 0.049 -0.009 RESID 16 (R): 3.628 0.020 ----- -0.106 -1.037 0.389 RESID 17 (V): -0.667 -0.305 ----- 1.755 0.646 -0.033 RESID 18 (R): -0.352 -0.127 ----- 0.322 0.399 -0.720 RESID 19 (G): 1.443 ----- ----- 0.803 ----- 0.384 RESID 20 (L): 0.160 -0.126 ----- 0.668 0.389 -0.114 RESID 21 (K): -1.578 0.103 ----- 0.431 0.261 -0.134 RESID 22 (Q): 3.446 -0.084 ----- 0.470 -0.508 0.509 RESID 23 (Q): -1.376 -0.001 ----- -1.666 -0.403 -0.087 RESID 24 (K): 1.405 -0.588 ----- 1.515 -4.467 0.204 RESID 25 (A): -4.759 0.220 ----- -2.150 3.455 -0.294 RESID 26 (S): 1.015 0.015 ----- 0.219 2.235 -0.239 RESID 27 (A): 3.600 0.001 ----- 0.571 0.499 0.211 RESID 28 (E): -1.027 0.034 ----- 0.222 -0.151 0.131 RESID 29 (L): 2.511 -0.091 ----- 0.101 -0.156 -0.940 RESID 30 (I): -0.964 -0.125 ----- 0.157 0.264 -0.870 RESID 31 (E): -1.536 -0.023 ----- 0.051 0.022 -0.140 RESID 32 (E): 0.018 0.110 ----- -0.483 0.130 -0.120 RESID 33 (E): 0.971 0.123 ----- -0.914 -1.654 -0.314 RESID 34 (V): 4.639 -0.033 ----- 0.490 0.061 1.220 RESID 35 (A): 1.869 0.129 ----- 0.135 -0.992 -0.230 RESID 36 (K): 0.491 -0.060 ----- 0.974 0.638 -0.234 RESID 37 (L): -1.389 -0.047 ----- 0.586 0.166 0.145 RESID 38 (L): -0.235 0.102 ----- 0.048 -0.117 0.695 RESID 39 (K): 1.843 0.111 ----- 0.297 0.558 0.245 RESID 40 (L): 0.306 0.149 ----- 0.023 1.440 -0.538 RESID 41 (K): -1.322 -0.003 ----- 0.201 0.264 0.650 RESID 42 (A): 2.027 0.065 ----- -0.053 -0.207 0.218 RESID 43 (Q): -0.591 -0.004 ----- -0.393 0.568 0.061 RESID 44 (L): 1.033 0.269 ----- -1.036 0.504 -0.283 RESID 45 (G): 0.430 ----- ----- 0.179 ----- -0.279 RESID 46 (P): ----- -0.026 ----- 0.581 0.417 ----- RESID 47 (D): 2.509 -0.137 ----- 0.846 -2.535 0.018 RESID 48 (E): 2.156 0.172 ----- -2.144 0.867 -0.155 RESID 49 (S): 1.785 0.041 ----- -1.097 0.168 0.250 RESID 50 (K): 3.186 0.095 ----- -0.830 -2.280 0.079 RESID 51 (Q): 6.481 0.347 ----- -1.151 2.982 0.070 RESID 52 (K): 3.448 0.078 ----- 1.121 -0.723 0.310 RESID 53 (F): 2.831 -0.126 ----- 1.988 2.332 0.648 RESID 54 (V): 5.128 0.332 ----- -0.756 2.210 0.208 RESID 55 (L): 2.257 0.003 ----- -0.885 -0.160 0.043 RESID 56 (K): 4.496 -0.409 ----- 0.121 -2.337 -0.325 RESID 57 (T): 2.063 -0.365 ----- -0.879 1.669 -0.116 RESID 59 (K): -0.209 -0.229 ----- 1.357 -0.369 0.001 RESID 60 (A): 0.705 -0.113 ----- -0.021 -0.673 -0.073 RESID 61 (L): -0.794 -0.197 ----- 1.286 0.223 0.114 RESID 62 (E): -3.997 0.005 ----- 0.341 -0.290 -0.388 RESID 64 (K): -1.252 -0.269 ----- -0.171 -2.866 0.415 RESID 65 (I): 4.932 -0.327 ----- 1.330 -1.202 0.346 RESID 66 (R): 3.723 0.260 ----- -1.395 0.455 -0.142 RESID 67 (T): 5.652 -0.308 ----- 0.760 -0.261 0.505 RESID 68 (T): -3.694 0.164 ----- -2.404 0.050 -0.101 RESID 69 (E): 3.174 -0.061 ----- 0.087 -0.023 0.191 RESID 70 (T): 7.681 -0.817 ----- 2.875 -1.539 0.925 RESID 71 (Q): -2.593 -0.165 ----- -0.407 1.049 -0.208 RESID 72 (V): 2.620 0.010 ----- -0.685 0.076 -0.233 RESID 73 (L): 7.047 0.016 ----- -1.361 -0.087 0.593 RESID 74 (V): -0.117 0.096 ----- -0.526 -0.969 0.409 RESID 75 (A): 1.357 0.022 ----- 0.761 1.703 0.477 RESID 76 (S): -7.510 -0.070 ----- 0.626 1.165 -0.333 RESID 77 (A): -3.905 0.261 ----- -0.364 0.416 0.567 RESID 78 (Q): -3.148 0.140 ----- 1.032 1.109 0.029 RESID 81 (L): ----- 0.022 ----- -7.873 -2.753 ----- RESID 82 (L): ----- 0.732 ----- ----- ----- ----- RESID 83 (E): ----- -0.051 ----- ----- ----- ----- RESID 85 (R): -0.088 -0.158 ----- 1.273 2.099 0.326 RESID 86 (L): 0.969 -0.227 ----- 0.222 -0.367 0.577 RESID 87 (K): 0.411 0.018 ----- -0.247 0.729 0.368 RESID 88 (L): -1.136 0.235 ----- -0.410 -0.847 -0.951 RESID 89 (V): 0.168 -0.202 ----- 1.022 0.055 0.290 RESID 90 (S): -0.670 0.069 ----- -0.260 0.092 -0.106 RESID 91 (E): ----- -0.088 ----- 0.171 0.373 ----- RESID 92 (L): 0.002 -0.105 ----- 0.581 -1.329 -0.011 RESID 93 (Q): 1.506 -0.359 ----- 0.835 -1.512 0.600 RESID 94 (D): 2.450 -0.069 ----- 0.939 -0.820 -0.061 RESID 95 (A): -0.903 0.134 ----- -1.899 0.170 -0.548 RESID 96 (G): 1.643 ----- ----- 0.477 ----- -0.030 RESID 97 (I): 4.482 -0.279 ----- 0.465 -3.053 -0.381 RESID 98 (K): 4.251 0.338 ----- -1.132 0.243 -0.366 RESID 99 (A): 1.285 0.856 ----- -1.464 4.178 -0.540 RESID 100 (E): -4.990 0.046 ----- -0.474 3.145 -0.505 RESID 101 (L): -1.065 -0.196 ----- 0.326 0.685 0.037 RESID 102 (L): -2.384 0.001 ----- 3.780 -2.256 0.757 RESID 103 (Y): 4.222 0.446 ----- -1.622 3.438 0.421 RESID 104 (K): 0.246 0.059 ----- -0.746 1.168 0.068 RESID 110 (L): ----- -0.029 ----- ----- ----- ----- RESID 112 (Q): ----- -0.035 ----- ----- ----- ----- RESID 113 (L): 0.546 -0.250 ----- 1.578 -0.581 0.147 RESID 114 (Q): -0.507 -0.009 ----- -0.659 -0.914 -0.450 RESID 115 (Y): -0.088 0.009 ----- -0.391 -1.019 -1.016 RESID 116 (C): -2.844 -0.163 ----- 0.336 -0.545 -0.546 RESID 117 (E): -0.247 -0.159 ----- -0.046 0.057 0.082 RESID 118 (E): 1.286 -0.175 ----- 0.412 -0.031 0.191 RESID 119 (A): -0.242 0.125 ----- 0.359 1.014 0.680 RESID 120 (G): -0.098 ----- ----- 2.090 ----- -0.055 RESID 121 (I): 7.961 -0.306 ----- 1.087 2.739 -0.465 RESID 123 (L): 1.511 0.429 ----- -0.026 0.418 -0.791 RESID 124 (V): 1.833 0.035 ----- -1.038 -0.167 -0.349 RESID 125 (A): 1.873 -0.300 ----- -0.591 -1.003 0.004 RESID 126 (I): -1.173 -0.627 ----- 0.512 -0.083 0.562 RESID 127 (I): ----- 0.213 ----- -0.566 1.050 ----- RESID 129 (E): 6.027 -0.283 ----- 3.519 0.672 0.995 RESID 130 (Q): 0.531 -0.537 ----- -0.269 -0.160 0.479 RESID 131 (E): 1.521 -0.304 ----- 2.104 -1.070 0.267 RESID 132 (L): 0.591 0.155 ----- -1.862 0.350 0.127 RESID 133 (K): 2.778 0.101 ----- 0.417 -0.053 0.116 RESID 134 (D): 2.560 0.118 ----- -1.050 -0.178 0.242 RESID 135 (G): 3.929 ----- ----- 1.396 ----- 0.442 RESID 136 (V): -5.336 0.903 ----- -3.139 4.295 -0.055 RESID 137 (I): -6.583 -0.123 ----- -1.442 0.142 -0.240 RESID 138 (K): -2.230 -0.110 ----- 0.615 -0.064 -0.626 RESID 139 (L): 3.090 0.800 ----- -1.396 0.654 1.142 RESID 140 (R): 3.345 0.247 ----- -1.369 -5.801 0.849 RESID 142 (V): 6.761 -0.160 ----- 1.010 1.290 0.448 RESID 143 (T): -1.645 -0.055 ----- 4.551 0.529 0.372 RESID 144 (S): -0.238 0.064 ----- -2.041 0.864 -0.666 RESID 145 (R): -3.682 -0.746 ----- 3.146 -4.556 -0.224 RESID 146 (E): 2.454 -0.254 ----- 1.766 0.565 -0.599 RESID 147 (E): 4.586 1.110 ----- -2.823 3.552 0.147 RESID 148 (V): -0.642 0.297 ----- -0.944 -0.588 0.403 RESID 149 (D): -0.560 0.279 ----- 0.404 -0.790 0.091 RESID 150 (V): 4.065 -0.318 ----- 0.102 -0.304 0.031 RESID 151 (R): 6.093 -0.400 ----- 2.783 -3.725 0.647 RESID 152 (R): -0.081 -0.122 ----- -0.927 0.006 -0.328 RESID 153 (E): 0.145 0.218 ----- -0.843 -0.346 1.289 RESID 154 (D): -0.433 0.506 ----- -2.213 1.547 -0.156 RESID 155 (L): -0.636 -0.212 ----- 0.794 0.851 -0.931 RESID 156 (V): 0.376 -0.425 ----- 1.959 0.575 0.648 RESID 157 (E): -1.440 -0.064 ----- -0.227 ----- 0.261 RESID 158 (E): -1.844 0.052 ----- -2.162 -0.063 0.010 RESID 159 (I): -0.822 -0.029 ----- -0.014 -7.784 0.779 RESID 160 (K): 2.724 -0.180 ----- 1.195 0.213 0.617 RESID 161 (R): -0.031 -0.019 ----- 0.605 0.782 0.532 RESID 162 (R): -0.820 -0.011 ----- -0.359 1.562 -0.034 RESID 163 (T): -6.026 0.454 ----- -3.193 0.974 0.074 RESID 164 (G): 0.162 ----- ----- 0.592 ----- 0.254 RESID 165 (Q): 0.681 -0.683 ----- 2.636 -0.416 -0.262 RESID 167 (L): -1.948 ----- ----- ----- ----- 0.118 RESID 168 (S): 0.928 ----- ----- ----- ----- 0.011 RESID 169 (I): 2.894 ----- ----- ----- ----- -0.029 DATA CS_STAT_INFO N RMS: 2.851 ppm Count: 145 Average Difference: -0.800 +/- 2.746 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 157 Average Difference: 0.004 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.457 ppm Count: 146 Average Difference: -0.027 +/- 1.462 ppm DATA CS_STAT_INFO CB RMS: 1.649 ppm Count: 138 Average Difference: -0.003 +/- 1.655 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 145 Average Difference: -0.075 +/- 0.458 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.329 120.329 120.332 -0.003 RESID 2 (E): HA 4.142 4.142 4.122 0.020 RESID 2 (E): CA 59.070 59.070 59.320 -0.250 RESID 2 (E): CB 29.500 29.500 29.835 -0.335 RESID 2 (E): H 8.498 8.498 8.729 -0.231 RESID 3 (R): N 121.547 121.547 118.336 3.211 RESID 3 (R): HA 4.024 4.024 4.017 0.007 RESID 3 (R): CA 59.240 59.240 59.221 0.019 RESID 3 (R): CB 29.950 29.950 29.837 0.113 RESID 3 (R): H 8.238 8.238 8.470 -0.232 RESID 4 (A): N 121.449 121.449 122.585 -1.136 RESID 4 (A): HA 4.203 4.203 4.035 0.168 RESID 4 (A): CA 55.039 55.039 55.171 -0.132 RESID 4 (A): CB 17.910 17.910 18.182 -0.272 RESID 4 (A): H 8.068 8.068 8.206 -0.138 RESID 5 (A): N 121.000 121.000 120.931 0.069 RESID 5 (A): HA 4.218 4.218 4.220 -0.002 RESID 5 (A): CA 54.743 54.743 54.949 -0.206 RESID 5 (A): CB 18.410 18.410 18.210 0.200 RESID 5 (A): H 7.831 7.831 7.797 0.034 RESID 6 (L): N 121.402 121.402 119.694 1.708 RESID 6 (L): HA 4.161 4.161 4.042 0.119 RESID 6 (L): CA 57.950 57.950 57.898 0.052 RESID 6 (L): CB 42.041 42.041 40.963 1.078 RESID 6 (L): H 7.919 7.919 7.740 0.179 RESID 7 (E): N 119.203 119.203 119.701 -0.498 RESID 7 (E): HA 3.858 3.858 3.901 -0.043 RESID 7 (E): CA 60.230 60.230 60.381 -0.151 RESID 7 (E): CB 29.540 29.540 29.796 -0.256 RESID 7 (E): H 8.706 8.706 8.555 0.151 RESID 8 (E): N 120.194 120.194 118.682 1.512 RESID 8 (E): HA 4.195 4.195 4.035 0.160 RESID 8 (E): CA 59.170 59.170 58.837 0.333 RESID 8 (E): CB 29.460 29.460 29.124 0.336 RESID 8 (E): H 7.761 7.761 8.068 -0.307 RESID 9 (L): N 120.526 120.526 121.431 -0.905 RESID 9 (L): HA 4.164 4.164 4.015 0.149 RESID 9 (L): CA 58.120 58.120 58.046 0.074 RESID 9 (L): CB 41.788 41.788 41.862 -0.074 RESID 9 (L): H 7.913 7.913 7.774 0.139 RESID 10 (V): N 120.804 120.804 119.351 1.453 RESID 10 (V): HA 3.457 3.457 3.556 -0.099 RESID 10 (V): CA 67.030 67.030 65.968 1.062 RESID 10 (V): CB 32.047 32.047 31.753 0.294 RESID 10 (V): H 8.570 8.570 7.876 0.694 RESID 11 (K): N 123.175 123.175 120.402 2.773 RESID 11 (K): HA 4.044 4.044 3.943 0.101 RESID 11 (K): CA 59.870 59.870 60.235 -0.365 RESID 11 (K): CB 32.392 32.392 32.236 0.156 RESID 11 (K): H 7.909 7.909 7.650 0.259 RESID 12 (L): N 120.772 120.772 118.293 2.479 RESID 12 (L): HA 4.106 4.106 4.006 0.100 RESID 12 (L): CA 57.920 57.920 57.465 0.455 RESID 12 (L): CB 41.837 41.837 41.696 0.141 RESID 12 (L): H 8.436 8.436 7.929 0.507 RESID 13 (Q): N 121.677 121.677 119.729 1.948 RESID 13 (Q): HA 4.334 4.334 4.018 0.316 RESID 13 (Q): CA 57.400 57.400 59.734 -2.334 RESID 13 (Q): CB 26.520 26.520 28.413 -1.893 RESID 13 (Q): H 8.710 8.710 7.948 0.762 RESID 14 (G): N 109.543 109.543 107.730 1.813 RESID 14 (G): CA 47.563 47.563 46.985 0.578 RESID 14 (G): H 8.714 8.714 8.710 0.004 RESID 15 (E): N 123.144 123.144 121.958 1.186 RESID 15 (E): HA 4.148 4.148 4.021 0.127 RESID 15 (E): CA 58.970 58.970 59.682 -0.712 RESID 15 (E): CB 29.460 29.460 29.564 -0.104 RESID 15 (E): H 7.913 7.913 7.847 0.066 RESID 16 (R): N 123.135 123.135 119.413 3.722 RESID 16 (R): HA 4.138 4.138 4.074 0.064 RESID 16 (R): CA 58.970 58.970 59.257 -0.287 RESID 16 (R): CB 29.400 29.400 30.397 -0.997 RESID 16 (R): H 8.104 8.104 7.705 0.399 RESID 17 (V): N 119.501 119.501 119.161 0.340 RESID 17 (V): HA 3.413 3.413 3.619 -0.206 RESID 17 (V): CA 67.450 67.450 66.985 0.465 RESID 17 (V): CB 32.058 32.058 31.364 0.693 RESID 17 (V): H 8.192 8.192 8.462 -0.270 RESID 18 (R): N 119.372 119.372 120.089 -0.717 RESID 18 (R): HA 3.934 3.934 3.982 -0.048 RESID 18 (R): CA 60.060 60.060 59.969 0.091 RESID 18 (R): CB 30.272 30.272 29.945 0.327 RESID 18 (R): H 7.980 7.980 8.645 -0.665 RESID 19 (G): N 107.241 107.241 105.815 1.426 RESID 19 (G): CA 47.362 47.362 46.458 0.904 RESID 19 (G): H 8.362 8.362 7.971 0.391 RESID 20 (L): N 122.627 122.627 123.453 -0.826 RESID 20 (L): HA 4.049 4.049 4.138 -0.089 RESID 20 (L): CA 57.890 57.890 57.638 0.252 RESID 20 (L): CB 42.420 42.420 41.980 0.440 RESID 20 (L): H 8.049 8.049 7.899 0.150 RESID 21 (K): N 118.255 118.255 118.552 -0.297 RESID 21 (K): HA 4.058 4.058 4.181 -0.123 RESID 21 (K): CA 60.010 60.010 58.992 1.018 RESID 21 (K): CB 32.594 32.594 32.346 0.248 RESID 21 (K): H 8.123 8.123 8.082 0.041 RESID 22 (Q): N 121.183 121.183 118.927 2.256 RESID 22 (Q): HA 4.087 4.087 4.194 -0.107 RESID 22 (Q): CA 58.760 58.760 58.575 0.185 RESID 22 (Q): CB 28.600 28.600 29.038 -0.438 RESID 22 (Q): H 8.234 8.234 7.884 0.350 RESID 23 (Q): N 116.219 116.219 116.899 -0.680 RESID 23 (Q): HA 4.263 4.263 4.266 -0.003 RESID 23 (Q): CA 55.678 55.678 57.495 -1.817 RESID 23 (Q): CB 29.270 29.270 29.692 -0.422 RESID 23 (Q): H 7.820 7.820 7.899 -0.079 RESID 24 (K): N 117.349 117.349 116.691 0.658 RESID 24 (K): HA 3.912 3.912 4.502 -0.590 RESID 24 (K): CA 57.030 57.030 55.143 1.887 RESID 24 (K): CB 28.850 28.850 33.270 -4.420 RESID 24 (K): H 7.884 7.884 7.797 0.087 RESID 25 (A): N 119.909 119.909 122.217 -2.308 RESID 25 (A): HA 4.279 4.279 4.022 0.257 RESID 25 (A): CA 52.020 52.020 53.910 -1.890 RESID 25 (A): CB 21.320 21.320 17.988 3.332 RESID 25 (A): H 7.620 7.620 7.242 0.378 RESID 26 (S): N 113.188 113.188 113.068 0.120 RESID 26 (S): HA 4.244 4.244 4.172 0.072 RESID 26 (S): CA 58.390 58.390 57.922 0.468 RESID 26 (S): CB 63.830 63.830 62.637 1.193 RESID 26 (S): H 8.228 8.228 8.438 -0.210 RESID 27 (A): N 127.550 127.550 126.338 1.212 RESID 27 (A): HA 3.984 3.984 3.992 -0.008 RESID 27 (A): CA 55.582 55.582 54.800 0.782 RESID 27 (A): CB 18.770 18.770 18.329 0.441 RESID 27 (A): H 8.769 8.769 8.604 0.165 RESID 28 (E): N 117.317 117.317 117.953 -0.636 RESID 28 (E): HA 4.074 4.074 4.119 -0.045 RESID 28 (E): CA 59.700 59.700 58.932 0.768 RESID 28 (E): CB 29.080 29.080 28.699 0.381 RESID 28 (E): H 8.830 8.830 8.998 -0.168 RESID 29 (L): N 122.971 122.971 120.824 2.147 RESID 29 (L): HA 4.311 4.311 4.132 0.179 RESID 29 (L): CA 57.570 57.570 57.396 0.174 RESID 29 (L): CB 41.605 41.605 41.833 -0.228 RESID 29 (L): H 7.401 7.401 7.825 -0.424 RESID 30 (I): N 118.784 118.784 119.550 -0.766 RESID 30 (I): HA 3.397 3.397 3.704 -0.307 RESID 30 (I): CA 66.310 66.310 63.075 3.235 RESID 30 (I): CB 37.823 37.823 36.230 1.593 RESID 30 (I): H 8.019 8.019 8.892 -0.873 RESID 31 (E): N 118.215 118.215 120.319 -2.104 RESID 31 (E): HA 3.968 3.968 3.942 0.026 RESID 31 (E): CA 59.840 59.840 60.048 -0.208 RESID 31 (E): CB 29.440 29.440 29.430 0.010 RESID 31 (E): H 8.367 8.367 8.446 -0.079 RESID 32 (E): N 120.284 120.284 118.705 1.579 RESID 32 (E): HA 4.154 4.154 4.070 0.084 RESID 32 (E): CA 59.380 59.380 59.654 -0.274 RESID 32 (E): CB 29.840 29.840 29.687 0.153 RESID 32 (E): H 7.667 7.667 7.762 -0.095 RESID 33 (E): N 120.010 120.010 119.724 0.286 RESID 33 (E): HA 4.218 4.218 4.034 0.184 RESID 33 (E): CA 58.380 58.380 59.542 -1.162 RESID 33 (E): CB 28.180 28.180 29.601 -1.421 RESID 33 (E): H 8.156 8.156 8.424 -0.268 RESID 34 (V): N 125.322 125.322 119.755 5.567 RESID 34 (V): HA 3.642 3.642 3.668 -0.026 RESID 34 (V): CA 66.850 66.850 66.368 0.482 RESID 34 (V): CB 31.840 31.840 31.078 0.762 RESID 34 (V): H 9.243 9.243 8.487 0.756 RESID 35 (A): N 123.214 123.214 121.794 1.420 RESID 35 (A): HA 4.098 4.098 3.884 0.214 RESID 35 (A): CA 55.742 55.742 55.431 0.311 RESID 35 (A): CB 17.250 17.250 18.225 -0.975 RESID 35 (A): H 8.160 8.160 7.782 0.378 RESID 36 (K): N 117.979 117.979 118.862 -0.883 RESID 36 (K): HA 3.995 3.995 3.969 0.026 RESID 36 (K): CA 59.800 59.800 59.513 0.287 RESID 36 (K): CB 32.862 32.862 32.264 0.598 RESID 36 (K): H 7.607 7.607 7.701 -0.094 RESID 37 (L): N 120.957 120.957 121.385 -0.428 RESID 37 (L): HA 4.003 4.003 4.092 -0.089 RESID 37 (L): CA 58.510 58.510 58.130 0.380 RESID 37 (L): CB 42.030 42.030 41.931 0.099 RESID 37 (L): H 7.762 7.762 7.703 0.059 RESID 38 (L): N 118.910 118.910 118.482 0.428 RESID 38 (L): HA 3.976 3.976 3.916 0.060 RESID 38 (L): CA 58.270 58.270 57.867 0.403 RESID 38 (L): CB 40.958 40.958 41.012 -0.054 RESID 38 (L): H 8.636 8.636 7.729 0.907 RESID 39 (K): N 120.804 120.804 119.987 0.817 RESID 39 (K): HA 4.080 4.080 4.067 0.013 RESID 39 (K): CA 59.451 59.451 58.828 0.623 RESID 39 (K): CB 32.658 32.658 32.021 0.637 RESID 39 (K): H 7.864 7.864 7.533 0.331 RESID 40 (L): N 120.940 120.940 120.165 0.775 RESID 40 (L): HA 4.110 4.110 4.004 0.106 RESID 40 (L): CA 57.940 57.940 58.087 -0.147 RESID 40 (L): CB 43.086 43.086 41.383 1.703 RESID 40 (L): H 7.831 7.831 8.359 -0.528 RESID 41 (K): N 117.563 117.563 118.954 -1.391 RESID 41 (K): HA 3.850 3.850 3.870 -0.020 RESID 41 (K): CA 60.080 60.080 59.897 0.183 RESID 41 (K): CB 32.503 32.503 32.108 0.395 RESID 41 (K): H 8.493 8.493 7.947 0.546 RESID 42 (A): N 121.396 121.396 120.656 0.740 RESID 42 (A): HA 4.189 4.189 4.080 0.109 RESID 42 (A): CA 54.280 54.280 54.443 -0.163 RESID 42 (A): CB 17.900 17.900 18.265 -0.365 RESID 42 (A): H 7.918 7.918 7.667 0.251 RESID 43 (Q): N 116.883 116.883 117.689 -0.806 RESID 43 (Q): HA 4.136 4.136 4.054 0.082 RESID 43 (Q): CA 57.410 57.410 58.243 -0.833 RESID 43 (Q): CB 29.580 29.580 28.540 1.040 RESID 43 (Q): H 7.591 7.591 7.420 0.171 RESID 44 (L): N 119.828 119.828 118.990 0.838 RESID 44 (L): HA 4.208 4.208 3.826 0.382 RESID 44 (L): CA 56.077 56.077 57.001 -0.924 RESID 44 (L): CB 42.427 42.427 42.080 0.347 RESID 44 (L): H 7.574 7.574 7.682 -0.108 RESID 45 (G): N 106.906 106.906 105.347 1.559 RESID 45 (G): CA 44.524 44.524 44.990 -0.466 RESID 45 (G): H 7.687 7.687 7.514 0.173 RESID 46 (P): HA 4.447 4.447 4.689 -0.242 RESID 46 (P): CA 63.110 63.110 62.332 0.778 RESID 46 (P): CB 32.430 32.430 32.608 -0.178 RESID 47 (D): N 121.060 121.060 120.338 0.722 RESID 47 (D): HA 4.578 4.578 4.694 -0.116 RESID 47 (D): CA 54.482 54.482 54.009 0.473 RESID 47 (D): CB 41.003 41.003 41.797 -0.794 RESID 47 (D): H 8.446 8.446 8.475 -0.029 RESID 48 (E): N 123.347 123.347 123.455 -0.108 RESID 48 (E): HA 4.244 4.244 4.254 -0.010 RESID 48 (E): CA 56.930 56.930 57.612 -0.682 RESID 48 (E): CB 30.547 30.547 29.632 0.915 RESID 48 (E): H 8.577 8.577 8.639 -0.062 RESID 49 (S): N 116.751 116.751 117.387 -0.636 RESID 49 (S): HA 4.349 4.349 4.162 0.187 RESID 49 (S): CA 59.380 59.380 59.072 0.308 RESID 49 (S): CB 63.460 63.460 62.884 0.576 RESID 49 (S): H 8.399 8.399 7.923 0.476 RESID 50 (K): N 121.935 121.935 121.362 0.573 RESID 50 (K): HA 4.441 4.441 4.250 0.191 RESID 50 (K): CA 56.520 56.520 57.100 -0.580 RESID 50 (K): CB 30.455 30.455 32.455 -2.000 RESID 50 (K): H 8.058 8.058 7.862 0.196 RESID 51 (Q): N 122.155 122.155 116.570 5.585 RESID 51 (Q): HA 4.203 4.203 4.411 -0.208 RESID 51 (Q): CA 57.209 57.209 55.573 1.636 RESID 51 (Q): CB 30.788 30.788 28.653 2.135 RESID 51 (Q): H 8.273 8.273 8.346 -0.073 RESID 52 (K): N 122.761 122.761 120.182 2.579 RESID 52 (K): HA 4.315 4.315 4.637 -0.322 RESID 52 (K): CA 56.480 56.480 55.531 0.949 RESID 52 (K): CB 32.922 32.922 34.563 -1.641 RESID 52 (K): H 8.251 8.251 7.959 0.292 RESID 53 (F): N 121.326 121.326 119.274 2.052 RESID 53 (F): HA 4.644 4.644 4.003 0.641 RESID 53 (F): CA 57.640 57.640 59.988 -2.348 RESID 53 (F): CB 39.588 39.588 38.717 0.871 RESID 53 (F): H 8.153 8.153 8.552 -0.399 RESID 54 (V): N 122.941 122.941 119.073 3.868 RESID 54 (V): HA 4.043 4.043 3.821 0.222 RESID 54 (V): CA 61.980 61.980 63.809 -1.829 RESID 54 (V): CB 33.181 33.181 31.452 1.729 RESID 54 (V): H 7.960 7.960 8.309 -0.349 RESID 55 (L): N 126.751 126.751 127.931 -1.180 RESID 55 (L): HA 4.313 4.313 4.562 -0.249 RESID 55 (L): CA 55.060 55.060 54.981 0.079 RESID 55 (L): CB 42.315 42.315 44.468 -2.153 RESID 55 (L): H 8.226 8.226 8.077 0.149 RESID 56 (K): N 123.614 123.614 123.386 0.228 RESID 56 (K): HA 4.372 4.372 4.722 -0.350 RESID 56 (K): CA 55.912 55.912 55.507 0.405 RESID 56 (K): CB 33.191 33.191 34.138 -0.947 RESID 56 (K): H 8.320 8.320 8.447 -0.127 RESID 57 (T): N 115.794 115.794 116.357 -0.563 RESID 57 (T): HA 4.349 4.349 4.819 -0.470 RESID 57 (T): CA 58.960 58.960 59.627 -0.666 RESID 57 (T): CB 70.740 70.740 68.333 2.407 RESID 57 (T): H 7.892 7.892 8.442 -0.550 RESID 59 (K): N 121.755 121.755 114.265 7.490 RESID 59 (K): HA 4.227 4.227 4.529 -0.302 RESID 59 (K): CA 56.520 56.520 55.250 1.270 RESID 59 (K): CB 33.094 33.094 32.404 0.690 RESID 59 (K): H 8.300 8.300 8.214 0.086 RESID 60 (A): N 125.263 125.263 121.839 3.424 RESID 60 (A): HA 4.278 4.278 3.913 0.365 RESID 60 (A): CA 52.864 52.864 54.293 -1.429 RESID 60 (A): CB 18.980 18.980 17.159 1.821 RESID 60 (A): H 8.290 8.290 7.422 0.868 RESID 61 (L): N 121.255 121.255 120.003 1.252 RESID 61 (L): HA 4.280 4.280 4.226 0.054 RESID 61 (L): CA 55.585 55.585 55.443 0.142 RESID 61 (L): CB 42.245 42.245 42.712 -0.467 RESID 61 (L): H 8.144 8.144 8.069 0.075 RESID 62 (E): N 121.401 121.401 117.327 4.074 RESID 62 (E): HA 4.276 4.276 4.453 -0.177 RESID 62 (E): CA 56.930 56.930 55.895 1.034 RESID 62 (E): CB 30.235 30.235 30.073 0.162 RESID 62 (E): H 8.266 8.266 8.418 -0.152 RESID 64 (K): N 120.575 120.575 124.267 -3.692 RESID 64 (K): HA 4.244 4.244 4.604 -0.360 RESID 64 (K): CA 56.085 56.085 55.547 0.538 RESID 64 (K): CB 29.470 29.470 35.038 -5.568 RESID 64 (K): H 8.106 8.106 8.317 -0.211 RESID 65 (I): N 122.492 122.492 121.134 1.358 RESID 65 (I): HA 4.140 4.140 4.497 -0.357 RESID 65 (I): CA 61.180 61.180 61.484 -0.304 RESID 65 (I): CB 38.550 38.550 39.362 -0.812 RESID 65 (I): H 8.135 8.135 8.490 -0.355 RESID 66 (R): N 125.714 125.714 125.241 0.473 RESID 66 (R): HA 4.468 4.468 4.472 -0.004 RESID 66 (R): CA 56.067 56.067 56.416 -0.349 RESID 66 (R): CB 31.026 31.026 32.759 -1.733 RESID 66 (R): H 8.402 8.402 8.517 -0.115 RESID 67 (T): N 115.622 115.622 109.667 5.955 RESID 67 (T): HA 4.445 4.445 4.663 -0.218 RESID 67 (T): CA 61.650 61.650 61.104 0.546 RESID 67 (T): CB 69.620 69.620 70.014 -0.394 RESID 67 (T): H 8.281 8.281 7.555 0.726 RESID 68 (T): N 116.774 116.774 117.989 -1.215 RESID 68 (T): HA 4.503 4.503 4.307 0.196 RESID 68 (T): CA 61.050 61.050 63.800 -2.750 RESID 68 (T): CB 69.210 69.210 69.695 -0.485 RESID 68 (T): H 8.076 8.076 8.115 -0.039 RESID 69 (E): N 124.048 124.048 121.244 2.804 RESID 69 (E): HA 4.376 4.376 4.476 -0.100 RESID 69 (E): CA 56.400 56.400 55.845 0.555 RESID 69 (E): CB 30.618 30.618 29.088 1.530 RESID 69 (E): H 8.515 8.515 8.080 0.435 RESID 70 (T): N 118.988 118.988 115.777 3.211 RESID 70 (T): HA 3.741 3.741 4.154 -0.413 RESID 70 (T): CA 64.680 64.680 63.247 1.433 RESID 70 (T): CB 68.770 68.770 69.513 -0.743 RESID 70 (T): H 8.259 8.259 7.661 0.598 RESID 71 (Q): N 125.858 125.858 124.219 1.639 RESID 71 (Q): HA 4.294 4.294 4.550 -0.256 RESID 71 (Q): CA 57.400 57.400 56.212 1.188 RESID 71 (Q): CB 32.071 32.071 29.520 2.551 RESID 71 (Q): H 8.795 8.795 8.641 0.154 RESID 72 (V): N 113.505 113.505 117.629 -4.124 RESID 72 (V): HA 4.898 4.898 4.975 -0.077 RESID 72 (V): CA 58.620 58.620 60.334 -1.714 RESID 72 (V): CB 35.404 35.404 36.099 -0.695 RESID 72 (V): H 7.325 7.325 7.430 -0.105 RESID 73 (L): N 128.725 128.725 123.037 5.688 RESID 73 (L): HA 5.092 5.092 4.836 0.256 RESID 73 (L): CA 52.740 52.740 53.736 -0.996 RESID 73 (L): CB 45.081 45.081 45.810 -0.729 RESID 73 (L): H 8.170 8.170 8.395 -0.225 RESID 74 (V): N 127.634 127.634 124.333 3.301 RESID 74 (V): HA 4.766 4.766 5.002 -0.236 RESID 74 (V): CA 62.090 62.090 61.008 1.082 RESID 74 (V): CB 31.690 31.690 33.384 -1.694 RESID 74 (V): H 8.913 8.913 8.610 0.303 RESID 75 (A): N 132.602 132.602 130.044 2.558 RESID 75 (A): HA 4.807 4.807 4.843 -0.036 RESID 75 (A): CA 50.900 50.900 50.071 0.829 RESID 75 (A): CB 23.920 23.920 22.381 1.539 RESID 75 (A): H 9.421 9.421 9.090 0.331 RESID 76 (S): N 111.274 111.274 113.211 -1.937 RESID 76 (S): HA 4.951 4.951 5.007 -0.056 RESID 76 (S): CA 56.940 56.940 56.281 0.659 RESID 76 (S): CB 65.960 65.960 64.834 1.126 RESID 76 (S): H 8.106 8.106 8.309 -0.203 RESID 77 (A): N 125.393 125.393 123.583 1.810 RESID 77 (A): HA 4.461 4.461 4.584 -0.123 RESID 77 (A): CA 52.754 52.754 52.783 -0.029 RESID 77 (A): CB 19.740 19.740 20.311 -0.571 RESID 77 (A): H 9.004 9.004 8.378 0.626 RESID 78 (Q): N 116.290 116.290 116.932 -0.642 RESID 78 (Q): HA 4.443 4.443 4.508 -0.065 RESID 78 (Q): CA 56.630 56.630 54.496 2.134 RESID 78 (Q): CB 30.553 30.553 30.730 -0.177 RESID 78 (Q): H 7.985 7.985 7.864 0.121 RESID 81 (L): HA 4.563 4.563 4.796 -0.233 RESID 81 (L): CA 47.000 47.000 54.463 -7.463 RESID 81 (L): CB 41.021 41.021 41.449 -0.428 RESID 82 (L): HA 4.798 4.798 4.413 0.385 RESID 83 (E): HA 3.906 3.906 4.107 -0.201 RESID 85 (R): N 119.948 119.948 119.651 0.297 RESID 85 (R): HA 3.871 3.871 4.145 -0.274 RESID 85 (R): CA 60.680 60.680 59.276 1.403 RESID 85 (R): CB 31.921 31.921 29.820 2.101 RESID 85 (R): H 8.229 8.229 8.167 0.062 RESID 86 (L): N 120.227 120.227 120.596 -0.369 RESID 86 (L): HA 3.826 3.826 4.033 -0.207 RESID 86 (L): CA 58.190 58.190 58.548 -0.359 RESID 86 (L): CB 41.588 41.588 41.855 -0.267 RESID 86 (L): H 8.459 8.459 7.982 0.477 RESID 87 (K): N 120.470 120.470 119.607 0.863 RESID 87 (K): HA 4.021 4.021 4.041 -0.020 RESID 87 (K): CA 59.380 59.380 59.638 -0.258 RESID 87 (K): CB 32.898 32.898 32.441 0.457 RESID 87 (K): H 7.945 7.945 7.663 0.282 RESID 88 (L): N 119.799 119.799 121.430 -1.631 RESID 88 (L): HA 4.207 4.207 4.077 0.130 RESID 88 (L): CA 57.680 57.680 57.918 -0.238 RESID 88 (L): CB 41.225 41.225 41.271 -0.046 RESID 88 (L): H 7.547 7.547 7.826 -0.279 RESID 89 (V): N 118.828 118.828 118.636 0.192 RESID 89 (V): HA 3.318 3.318 3.644 -0.326 RESID 89 (V): CA 67.750 67.750 66.773 0.977 RESID 89 (V): CB 31.378 31.378 30.544 0.834 RESID 89 (V): H 8.347 8.347 8.701 -0.354 RESID 90 (S): N 114.835 114.835 116.000 -1.165 RESID 90 (S): HA 4.207 4.207 4.075 0.132 RESID 90 (S): CA 62.000 62.000 62.528 -0.528 RESID 90 (S): CB 62.770 62.770 62.756 0.014 RESID 90 (S): H 7.942 7.942 7.883 0.059 RESID 91 (E): HA 4.043 4.043 4.105 -0.062 RESID 91 (E): CA 59.440 59.440 59.678 -0.238 RESID 91 (E): CB 30.234 30.234 29.721 0.513 RESID 92 (L): N 119.720 119.720 119.274 0.446 RESID 92 (L): HA 3.948 3.948 4.013 -0.065 RESID 92 (L): CA 58.120 58.120 58.218 -0.098 RESID 92 (L): CB 40.576 40.576 41.945 -1.369 RESID 92 (L): H 8.379 8.379 8.298 0.081 RESID 93 (Q): N 120.938 120.938 120.785 0.153 RESID 93 (Q): HA 4.553 4.553 4.658 -0.105 RESID 93 (Q): CA 59.050 59.050 58.810 0.240 RESID 93 (Q): CB 27.980 27.980 28.862 -0.882 RESID 93 (Q): H 8.751 8.751 8.328 0.423 RESID 94 (D): N 122.442 122.442 120.837 1.605 RESID 94 (D): HA 4.459 4.459 4.433 0.026 RESID 94 (D): CA 57.100 57.100 56.651 0.449 RESID 94 (D): CB 40.261 40.261 41.070 -0.809 RESID 94 (D): H 8.470 8.470 8.321 0.149 RESID 95 (A): N 120.437 120.437 119.837 0.600 RESID 95 (A): HA 4.512 4.512 4.437 0.075 RESID 95 (A): CA 51.745 51.745 53.642 -1.897 RESID 95 (A): CB 20.020 20.020 19.498 0.522 RESID 95 (A): H 7.340 7.340 7.787 -0.447 RESID 96 (G): N 106.865 106.865 104.465 2.400 RESID 96 (G): CA 45.290 45.290 44.904 0.386 RESID 96 (G): H 7.987 7.987 7.605 0.382 RESID 97 (I): N 122.489 122.489 114.591 7.898 RESID 97 (I): HA 4.254 4.254 4.578 -0.324 RESID 97 (I): CA 58.650 58.650 58.510 0.140 RESID 97 (I): CB 37.973 37.973 41.136 -3.163 RESID 97 (I): H 8.062 8.062 8.294 -0.232 RESID 98 (K): N 127.459 127.459 124.029 3.430 RESID 98 (K): HA 4.507 4.507 4.309 0.198 RESID 98 (K): CA 55.921 55.921 56.768 -0.847 RESID 98 (K): CB 31.434 31.434 31.740 -0.306 RESID 98 (K): H 8.574 8.574 8.743 -0.169 RESID 99 (A): N 130.423 130.423 128.377 2.046 RESID 99 (A): HA 5.764 5.764 5.250 0.514 RESID 99 (A): CA 49.211 49.211 50.732 -1.521 RESID 99 (A): CB 24.870 24.870 21.137 3.733 RESID 99 (A): H 7.813 7.813 8.089 -0.276 RESID 100 (E): N 118.988 118.988 122.013 -3.025 RESID 100 (E): HA 4.835 4.835 4.687 0.148 RESID 100 (E): CA 54.706 54.706 54.416 0.291 RESID 100 (E): CB 35.921 35.921 33.241 2.680 RESID 100 (E): H 8.226 8.226 8.474 -0.248 RESID 101 (L): N 120.024 120.024 118.880 1.144 RESID 101 (L): HA 4.714 4.714 4.045 0.669 RESID 101 (L): CA 54.760 54.760 53.904 0.856 RESID 101 (L): CB 44.084 44.084 43.893 0.191 RESID 101 (L): H 8.478 8.478 8.417 0.061 RESID 102 (L): N 118.623 118.623 122.736 -4.113 RESID 102 (L): HA 4.034 4.034 4.414 -0.380 RESID 102 (L): CA 58.460 58.460 54.225 4.235 RESID 102 (L): CB 41.225 41.225 42.621 -1.397 RESID 102 (L): H 8.763 8.763 7.496 1.267 RESID 103 (Y): N 115.970 115.970 116.271 -0.301 RESID 103 (Y): HA 4.582 4.582 4.494 0.088 RESID 103 (Y): CA 55.973 55.973 58.943 -2.970 RESID 103 (Y): CB 38.732 38.732 37.111 1.621 RESID 103 (Y): H 7.378 7.378 8.357 -0.979 RESID 104 (K): N 120.577 120.577 119.405 1.172 RESID 104 (K): HA 4.139 4.139 4.462 -0.323 RESID 104 (K): CA 56.480 56.480 55.547 0.933 RESID 104 (K): CB 32.922 32.922 33.795 -0.873 RESID 104 (K): H 7.906 7.906 8.094 -0.188 RESID 110 (L): HA 4.029 4.029 4.031 -0.002 RESID 112 (Q): HA 3.999 3.999 3.979 0.020 RESID 113 (L): N 120.147 120.147 121.191 -1.044 RESID 113 (L): HA 3.983 3.983 4.217 -0.234 RESID 113 (L): CA 58.420 58.420 58.026 0.394 RESID 113 (L): CB 40.593 40.593 41.224 -0.631 RESID 113 (L): H 8.365 8.365 8.727 -0.362 RESID 114 (Q): N 119.995 119.995 118.015 1.980 RESID 114 (Q): HA 4.037 4.037 4.055 -0.018 RESID 114 (Q): CA 58.970 58.970 59.042 -0.072 RESID 114 (Q): CB 28.190 28.190 28.226 -0.035 RESID 114 (Q): H 8.126 8.126 7.735 0.391 RESID 115 (Y): N 120.358 120.358 119.450 0.908 RESID 115 (Y): HA 4.295 4.295 4.266 0.029 RESID 115 (Y): CA 61.030 61.030 60.743 0.287 RESID 115 (Y): CB 37.769 37.769 37.887 -0.118 RESID 115 (Y): H 7.819 7.819 8.131 -0.312 RESID 116 (C): N 116.264 116.264 117.279 -1.015 RESID 116 (C): HA 3.816 3.816 4.012 -0.196 RESID 116 (C): CA 64.230 64.230 61.992 2.238 RESID 116 (C): CB 27.320 27.320 27.727 -0.407 RESID 116 (C): H 7.710 7.710 8.239 -0.529 RESID 117 (E): N 119.526 119.526 120.420 -0.894 RESID 117 (E): HA 3.848 3.848 4.049 -0.201 RESID 117 (E): CA 59.150 59.150 59.148 0.002 RESID 117 (E): CB 29.700 29.700 29.839 -0.139 RESID 117 (E): H 7.912 7.912 8.281 -0.369 RESID 118 (E): N 119.875 119.875 117.335 2.540 RESID 118 (E): HA 3.969 3.969 4.228 -0.259 RESID 118 (E): CA 58.780 58.780 58.413 0.367 RESID 118 (E): CB 29.810 29.810 30.103 -0.293 RESID 118 (E): H 7.988 7.988 8.201 -0.213 RESID 119 (A): N 119.118 119.118 120.304 -1.186 RESID 119 (A): HA 4.166 4.166 4.307 -0.141 RESID 119 (A): CA 52.654 52.654 53.339 -0.685 RESID 119 (A): CB 19.080 19.080 19.887 -0.807 RESID 119 (A): H 8.137 8.137 7.719 0.418 RESID 120 (G): N 106.604 106.604 107.716 -1.112 RESID 120 (G): CA 46.377 46.377 44.327 2.050 RESID 120 (G): H 7.550 7.550 8.030 -0.480 RESID 121 (I): N 124.026 124.026 117.804 6.222 RESID 121 (I): HA 4.011 4.011 4.393 -0.382 RESID 121 (I): CA 63.050 63.050 62.586 0.464 RESID 121 (I): CB 40.051 40.051 35.684 4.367 RESID 121 (I): H 7.918 7.918 8.184 -0.266 RESID 123 (L): N 119.541 119.541 119.437 0.104 RESID 123 (L): HA 5.503 5.503 4.618 0.885 RESID 123 (L): CA 53.686 53.686 54.038 -0.352 RESID 123 (L): CB 47.057 47.057 43.700 3.357 RESID 123 (L): H 6.973 6.973 7.735 -0.762 RESID 124 (V): N 119.580 119.580 122.832 -3.252 RESID 124 (V): HA 5.036 5.036 4.890 0.146 RESID 124 (V): CA 59.580 59.580 60.298 -0.718 RESID 124 (V): CB 35.257 35.257 36.683 -1.426 RESID 124 (V): H 8.823 8.823 8.196 0.627 RESID 125 (A): N 130.810 130.810 124.553 6.257 RESID 125 (A): HA 5.156 5.156 4.983 0.173 RESID 125 (A): CA 49.195 49.195 51.464 -2.269 RESID 125 (A): CB 20.060 20.060 22.045 -1.985 RESID 125 (A): H 9.083 9.083 8.661 0.422 RESID 126 (I): N 124.925 124.925 124.266 0.659 RESID 126 (I): HA 4.503 4.503 5.438 -0.935 RESID 126 (I): CA 60.960 60.960 59.508 1.452 RESID 126 (I): CB 39.805 39.805 42.618 -2.813 RESID 126 (I): H 9.564 9.564 8.013 1.551 RESID 127 (I): HA 4.643 4.643 4.711 -0.068 RESID 127 (I): CA 59.440 59.440 58.868 0.572 RESID 127 (I): CB 41.002 41.002 40.876 0.126 RESID 129 (E): N 121.547 121.547 116.613 4.934 RESID 129 (E): HA 3.948 3.948 4.255 -0.307 RESID 129 (E): CA 60.400 60.400 57.090 3.310 RESID 129 (E): CB 30.302 30.302 29.468 0.834 RESID 129 (E): H 9.035 9.035 8.180 0.855 RESID 130 (Q): N 120.221 120.221 119.114 1.107 RESID 130 (Q): HA 3.877 3.877 4.112 -0.235 RESID 130 (Q): CA 58.420 58.420 59.521 -1.101 RESID 130 (Q): CB 28.400 28.400 28.757 -0.357 RESID 130 (Q): H 8.914 8.914 8.416 0.497 RESID 131 (E): N 120.680 120.680 119.609 1.071 RESID 131 (E): HA 3.939 3.939 4.209 -0.270 RESID 131 (E): CA 61.210 61.210 58.851 2.359 RESID 131 (E): CB 28.170 28.170 29.424 -1.254 RESID 131 (E): H 8.871 8.871 8.631 0.240 RESID 132 (L): N 118.303 118.303 118.410 -0.107 RESID 132 (L): HA 4.362 4.362 4.157 0.205 RESID 132 (L): CA 56.116 56.116 57.649 -1.533 RESID 132 (L): CB 41.823 41.823 41.167 0.656 RESID 132 (L): H 8.152 8.152 8.273 -0.121 RESID 133 (K): N 120.924 120.924 118.122 2.802 RESID 133 (K): HA 4.081 4.081 4.128 -0.047 RESID 133 (K): CA 59.580 59.580 58.660 0.920 RESID 133 (K): CB 32.472 32.472 32.565 -0.093 RESID 133 (K): H 7.631 7.631 7.395 0.236 RESID 134 (D): N 118.256 118.256 116.860 1.396 RESID 134 (D): HA 4.669 4.669 4.579 0.090 RESID 134 (D): CA 55.151 55.151 55.733 -0.582 RESID 134 (D): CB 41.381 41.381 41.836 -0.455 RESID 134 (D): H 7.985 7.985 7.882 0.103 RESID 135 (G): N 109.383 109.383 107.099 2.284 RESID 135 (G): CA 46.563 46.563 45.562 1.001 RESID 135 (G): H 8.019 8.019 8.232 -0.213 RESID 136 (V): N 117.112 117.112 120.587 -3.475 RESID 136 (V): HA 4.903 4.903 4.326 0.577 RESID 136 (V): CA 59.950 59.950 62.524 -2.574 RESID 136 (V): CB 35.885 35.885 33.013 2.872 RESID 136 (V): H 8.229 8.229 8.312 -0.083 RESID 137 (I): N 121.971 121.971 119.200 2.771 RESID 137 (I): HA 4.174 4.174 4.250 -0.076 RESID 137 (I): CA 58.560 58.560 59.709 -1.149 RESID 137 (I): CB 40.789 40.789 40.158 0.631 RESID 137 (I): H 8.975 8.975 8.103 0.872 RESID 138 (K): N 126.613 126.613 126.775 -0.162 RESID 138 (K): HA 4.924 4.924 5.143 -0.219 RESID 138 (K): CA 55.715 55.715 54.820 0.895 RESID 138 (K): CB 33.217 33.217 34.077 -0.860 RESID 138 (K): H 7.726 7.726 8.589 -0.863 RESID 139 (L): N 129.177 129.177 125.381 3.796 RESID 139 (L): HA 5.203 5.203 4.798 0.405 RESID 139 (L): CA 53.290 53.290 53.174 0.116 RESID 139 (L): CB 44.760 44.760 44.148 0.612 RESID 139 (L): H 9.404 9.404 9.000 0.404 RESID 140 (R): N 128.243 128.243 126.397 1.846 RESID 140 (R): HA 5.262 5.262 4.357 0.905 RESID 140 (R): CA 53.685 53.685 56.600 -2.915 RESID 140 (R): CB 27.990 27.990 29.981 -1.991 RESID 140 (R): H 9.540 9.540 8.640 0.900 RESID 142 (V): N 129.670 129.670 119.789 9.881 RESID 142 (V): HA 3.547 3.547 3.694 -0.147 RESID 142 (V): CA 65.950 65.950 65.254 0.696 RESID 142 (V): CB 32.688 32.688 31.368 1.320 RESID 142 (V): H 8.336 8.336 7.852 0.484 RESID 143 (T): N 111.061 111.061 113.552 -2.491 RESID 143 (T): HA 4.157 4.157 4.167 -0.010 RESID 143 (T): CA 69.400 69.400 64.893 4.507 RESID 143 (T): CB 70.020 70.020 69.341 0.679 RESID 143 (T): H 8.248 8.248 7.794 0.454 RESID 144 (S): N 115.158 115.158 115.577 -0.419 RESID 144 (S): HA 4.514 4.514 4.421 0.093 RESID 144 (S): CA 58.370 58.370 60.073 -1.703 RESID 144 (S): CB 64.500 64.500 64.131 0.369 RESID 144 (S): H 7.812 7.812 8.475 -0.663 RESID 145 (R): N 116.527 116.527 119.591 -3.064 RESID 145 (R): HA 3.826 3.826 4.476 -0.650 RESID 145 (R): CA 58.300 58.300 56.306 1.994 RESID 145 (R): CB 28.200 28.200 32.576 -4.376 RESID 145 (R): H 7.836 7.836 7.864 -0.028 RESID 146 (E): N 119.889 119.889 115.185 4.704 RESID 146 (E): HA 4.269 4.269 4.344 -0.075 RESID 146 (E): CA 56.930 56.930 56.811 0.119 RESID 146 (E): CB 31.638 31.638 31.834 -0.196 RESID 146 (E): H 7.675 7.675 8.428 -0.753 RESID 147 (E): N 124.286 124.286 120.959 3.327 RESID 147 (E): HA 5.319 5.319 4.775 0.544 RESID 147 (E): CA 54.935 54.935 55.849 -0.914 RESID 147 (E): CB 33.740 33.740 32.995 0.745 RESID 147 (E): H 8.602 8.602 8.073 0.529 RESID 148 (V): N 120.587 120.587 123.327 -2.740 RESID 148 (V): HA 4.534 4.534 4.508 0.026 RESID 148 (V): CA 59.660 59.660 59.289 0.371 RESID 148 (V): CB 35.690 35.690 36.064 -0.374 RESID 148 (V): H 8.536 8.536 8.253 0.283 RESID 149 (D): N 125.031 125.031 124.552 0.479 RESID 149 (D): HA 5.154 5.154 5.263 -0.109 RESID 149 (D): CA 53.913 53.913 53.759 0.154 RESID 149 (D): CB 40.781 40.781 42.116 -1.335 RESID 149 (D): H 8.411 8.411 8.363 0.048 RESID 150 (V): N 123.264 123.264 117.938 5.326 RESID 150 (V): HA 4.400 4.400 4.582 -0.182 RESID 150 (V): CA 59.640 59.640 60.307 -0.667 RESID 150 (V): CB 35.025 35.025 34.543 0.482 RESID 150 (V): H 9.061 9.061 8.912 0.149 RESID 151 (R): N 125.112 125.112 120.072 5.040 RESID 151 (R): HA 4.408 4.408 4.811 -0.403 RESID 151 (R): CA 57.110 57.110 54.931 2.179 RESID 151 (R): CB 29.890 29.890 30.531 -0.641 RESID 151 (R): H 9.048 9.048 8.608 0.440 RESID 152 (R): N 124.828 124.828 117.481 7.347 RESID 152 (R): HA 3.666 3.666 3.847 -0.181 RESID 152 (R): CA 60.030 60.030 59.336 0.694 RESID 152 (R): CB 30.010 30.010 28.381 1.629 RESID 152 (R): H 8.582 8.582 8.677 -0.095 RESID 153 (E): N 116.730 116.730 118.905 -2.175 RESID 153 (E): HA 4.200 4.200 4.066 0.134 RESID 153 (E): CA 58.970 58.970 59.383 -0.413 RESID 153 (E): CB 28.580 28.580 29.115 -0.535 RESID 153 (E): H 9.924 9.924 8.243 1.681 RESID 154 (D): N 119.318 119.318 118.599 0.719 RESID 154 (D): HA 5.018 5.018 4.454 0.564 RESID 154 (D): CA 54.392 54.392 56.099 -1.707 RESID 154 (D): CB 42.290 42.290 40.345 1.945 RESID 154 (D): H 7.758 7.758 8.513 -0.755 RESID 155 (L): N 121.863 121.863 121.125 0.738 RESID 155 (L): HA 3.815 3.815 4.037 -0.222 RESID 155 (L): CA 59.170 59.170 57.798 1.371 RESID 155 (L): CB 42.628 42.628 41.997 0.631 RESID 155 (L): H 7.315 7.315 7.710 -0.395 RESID 156 (V): N 118.555 118.555 117.758 0.797 RESID 156 (V): HA 3.255 3.255 3.590 -0.335 RESID 156 (V): CA 67.660 67.660 66.725 0.935 RESID 156 (V): CB 31.230 31.230 31.759 -0.529 RESID 156 (V): H 8.490 8.490 7.906 0.584 RESID 157 (E): N 118.568 118.568 120.053 -1.485 RESID 157 (E): HA 3.910 3.910 4.017 -0.107 RESID 157 (E): CA 59.420 59.420 59.912 -0.492 RESID 157 (E): H 8.138 8.138 7.915 0.223 RESID 158 (E): N 118.484 118.484 120.190 -1.706 RESID 158 (E): HA 4.140 4.140 4.085 0.055 RESID 158 (E): CA 57.290 57.290 59.831 -2.541 RESID 158 (E): CB 29.474 29.474 29.730 -0.255 RESID 158 (E): H 8.138 8.138 8.099 0.039 RESID 159 (I): N 119.508 119.508 117.012 2.496 RESID 159 (I): HA 3.428 3.428 3.660 -0.232 RESID 159 (I): CA 65.890 65.890 65.301 0.589 RESID 159 (I): CB 30.000 30.000 37.481 -7.481 RESID 159 (I): H 8.482 8.482 7.773 0.709 RESID 160 (K): N 121.513 121.513 120.522 0.991 RESID 160 (K): HA 3.778 3.778 4.036 -0.258 RESID 160 (K): CA 60.850 60.850 59.084 1.766 RESID 160 (K): CB 32.250 32.250 31.902 0.348 RESID 160 (K): H 8.424 8.424 7.913 0.511 RESID 161 (R): N 118.966 118.966 119.026 -0.060 RESID 161 (R): HA 4.069 4.069 4.097 -0.028 RESID 161 (R): CA 59.330 59.330 58.517 0.813 RESID 161 (R): CB 30.892 30.892 29.851 1.041 RESID 161 (R): H 8.248 8.248 7.778 0.470 RESID 162 (R): N 117.033 117.033 117.084 -0.051 RESID 162 (R): HA 4.242 4.242 4.259 -0.017 RESID 162 (R): CA 58.058 58.058 58.084 -0.026 RESID 162 (R): CB 31.790 31.790 31.082 0.708 RESID 162 (R): H 7.811 7.811 7.935 -0.124 RESID 163 (T): N 108.588 108.588 111.115 -2.527 RESID 163 (T): HA 4.549 4.549 4.029 0.520 RESID 163 (T): CA 61.820 61.820 63.910 -2.090 RESID 163 (T): CB 70.020 70.020 67.752 2.268 RESID 163 (T): H 7.831 7.831 8.513 -0.682 RESID 164 (G): N 110.640 110.640 107.058 3.582 RESID 164 (G): CA 45.713 45.713 44.672 1.041 RESID 164 (G): H 7.847 7.847 7.870 -0.023 RESID 165 (Q): N 120.993 120.993 120.133 0.860 RESID 165 (Q): HA 3.942 3.942 4.545 -0.603 RESID 165 (Q): CA 56.077 56.077 57.486 -1.409 RESID 165 (Q): CB 29.569 29.569 29.242 0.327 RESID 165 (Q): H 8.141 8.141 8.459 -0.318 RESID 167 (L): N 122.540 122.540 120.936 1.604 RESID 167 (L): H 8.370 8.370 7.615 0.755 RESID 168 (S): N 116.635 116.635 119.378 -2.743 RESID 168 (S): H 8.269 8.269 8.516 -0.247 RESID 169 (I): N 122.767 122.767 121.357 1.410 RESID 169 (I): H 8.165 8.165 8.314 -0.149 N HA C CA CB H RESID 3 (R): 3.211 0.007 ----- 0.019 0.113 -0.232 RESID 4 (A): -1.136 0.168 ----- -0.132 -0.272 -0.138 RESID 5 (A): 0.069 -0.002 ----- -0.206 0.200 0.034 RESID 6 (L): 1.708 0.119 ----- 0.052 1.078 0.179 RESID 7 (E): -0.498 -0.043 ----- -0.151 -0.256 0.151 RESID 8 (E): 1.512 0.160 ----- 0.333 0.336 -0.307 RESID 9 (L): -0.905 0.149 ----- 0.074 -0.074 0.139 RESID 10 (V): 1.453 -0.099 ----- 1.062 0.294 0.694 RESID 11 (K): 2.773 0.101 ----- -0.365 0.156 0.259 RESID 12 (L): 2.479 0.100 ----- 0.455 0.141 0.507 RESID 13 (Q): 1.948 0.316 ----- -2.334 -1.893 0.762 RESID 14 (G): 1.813 ----- ----- 0.578 ----- 0.004 RESID 15 (E): 1.186 0.127 ----- -0.712 -0.104 0.066 RESID 16 (R): 3.722 0.064 ----- -0.287 -0.997 0.399 RESID 17 (V): 0.340 -0.206 ----- 0.465 0.693 -0.270 RESID 18 (R): -0.717 -0.048 ----- 0.091 0.327 -0.665 RESID 19 (G): 1.426 ----- ----- 0.904 ----- 0.391 RESID 20 (L): -0.826 -0.089 ----- 0.252 0.440 0.150 RESID 21 (K): -0.297 -0.123 ----- 1.018 0.248 0.041 RESID 22 (Q): 2.256 -0.107 ----- 0.185 -0.438 0.350 RESID 23 (Q): -0.680 -0.003 ----- -1.817 -0.422 -0.079 RESID 24 (K): 0.658 -0.590 ----- 1.887 -4.420 0.087 RESID 25 (A): -2.308 0.257 ----- -1.890 3.332 0.378 RESID 26 (S): 0.120 0.072 ----- 0.468 1.193 -0.210 RESID 27 (A): 1.212 -0.008 ----- 0.782 0.441 0.165 RESID 28 (E): -0.636 -0.045 ----- 0.768 0.381 -0.168 RESID 29 (L): 2.147 0.179 ----- 0.174 -0.228 -0.424 RESID 30 (I): -0.766 -0.307 ----- 3.235 1.593 -0.873 RESID 31 (E): -2.104 0.026 ----- -0.208 0.010 -0.079 RESID 32 (E): 1.579 0.084 ----- -0.274 0.153 -0.095 RESID 33 (E): 0.286 0.184 ----- -1.162 -1.421 -0.268 RESID 34 (V): 5.567 -0.026 ----- 0.482 0.762 0.756 RESID 35 (A): 1.420 0.214 ----- 0.311 -0.975 0.378 RESID 36 (K): -0.883 0.026 ----- 0.287 0.598 -0.094 RESID 37 (L): -0.428 -0.089 ----- 0.380 0.099 0.059 RESID 38 (L): 0.428 0.060 ----- 0.403 -0.054 0.907 RESID 39 (K): 0.817 0.013 ----- 0.623 0.637 0.331 RESID 40 (L): 0.775 0.106 ----- -0.147 1.703 -0.528 RESID 41 (K): -1.391 -0.020 ----- 0.183 0.395 0.546 RESID 42 (A): 0.740 0.109 ----- -0.163 -0.365 0.251 RESID 43 (Q): -0.806 0.082 ----- -0.833 1.040 0.171 RESID 44 (L): 0.838 0.382 ----- -0.924 0.347 -0.108 RESID 45 (G): 1.559 ----- ----- -0.466 ----- 0.173 RESID 46 (P): ----- -0.242 ----- 0.778 -0.178 ----- RESID 47 (D): 0.722 -0.116 ----- 0.473 -0.794 -0.029 RESID 48 (E): -0.108 -0.010 ----- -0.682 0.915 -0.062 RESID 49 (S): -0.636 0.187 ----- 0.308 0.576 0.476 RESID 50 (K): 0.573 0.191 ----- -0.580 -2.000 0.196 RESID 51 (Q): 5.585 -0.208 ----- 1.636 2.135 -0.073 RESID 52 (K): 2.579 -0.322 ----- 0.949 -1.641 0.292 RESID 53 (F): 2.052 0.641 ----- -2.348 0.871 -0.399 RESID 54 (V): 3.868 0.222 ----- -1.829 1.729 -0.349 RESID 55 (L): -1.180 -0.249 ----- 0.079 -2.153 0.149 RESID 56 (K): 0.228 -0.350 ----- 0.405 -0.947 -0.127 RESID 57 (T): -0.563 -0.470 ----- -0.666 2.407 -0.550 RESID 59 (K): 7.490 -0.302 ----- 1.270 0.690 0.086 RESID 60 (A): 3.424 0.365 ----- -1.429 1.821 0.868 RESID 61 (L): 1.252 0.054 ----- 0.142 -0.467 0.075 RESID 62 (E): 4.074 -0.177 ----- 1.034 0.162 -0.152 RESID 64 (K): -3.692 -0.360 ----- 0.538 -5.568 -0.211 RESID 65 (I): 1.358 -0.357 ----- -0.304 -0.812 -0.355 RESID 66 (R): 0.473 -0.004 ----- -0.349 -1.733 -0.115 RESID 67 (T): 5.955 -0.218 ----- 0.546 -0.394 0.726 RESID 68 (T): -1.215 0.196 ----- -2.750 -0.485 -0.039 RESID 69 (E): 2.804 -0.100 ----- 0.555 1.530 0.435 RESID 70 (T): 3.211 -0.413 ----- 1.433 -0.743 0.598 RESID 71 (Q): 1.639 -0.256 ----- 1.188 2.551 0.154 RESID 72 (V): -4.124 -0.077 ----- -1.714 -0.695 -0.105 RESID 73 (L): 5.688 0.256 ----- -0.996 -0.729 -0.225 RESID 74 (V): 3.301 -0.236 ----- 1.082 -1.694 0.303 RESID 75 (A): 2.558 -0.036 ----- 0.829 1.539 0.331 RESID 76 (S): -1.937 -0.056 ----- 0.659 1.126 -0.203 RESID 77 (A): 1.810 -0.123 ----- -0.029 -0.571 0.626 RESID 78 (Q): -0.642 -0.065 ----- 2.134 -0.177 0.121 RESID 81 (L): ----- -0.233 ----- -7.463 -0.428 ----- RESID 82 (L): ----- 0.385 ----- ----- ----- ----- RESID 83 (E): ----- -0.201 ----- ----- ----- ----- RESID 85 (R): 0.297 -0.274 ----- 1.403 2.101 0.062 RESID 86 (L): -0.369 -0.207 ----- -0.359 -0.267 0.477 RESID 87 (K): 0.863 -0.020 ----- -0.258 0.457 0.282 RESID 88 (L): -1.631 0.130 ----- -0.238 -0.046 -0.279 RESID 89 (V): 0.192 -0.326 ----- 0.977 0.834 -0.354 RESID 90 (S): -1.165 0.132 ----- -0.528 0.014 0.059 RESID 91 (E): ----- -0.062 ----- -0.238 0.513 ----- RESID 92 (L): 0.446 -0.065 ----- -0.098 -1.369 0.081 RESID 93 (Q): 0.153 -0.105 ----- 0.240 -0.882 0.423 RESID 94 (D): 1.605 0.026 ----- 0.449 -0.809 0.149 RESID 95 (A): 0.600 0.075 ----- -1.897 0.522 -0.447 RESID 96 (G): 2.400 ----- ----- 0.386 ----- 0.382 RESID 97 (I): 7.898 -0.324 ----- 0.140 -3.163 -0.232 RESID 98 (K): 3.430 0.198 ----- -0.847 -0.306 -0.169 RESID 99 (A): 2.046 0.514 ----- -1.521 3.733 -0.276 RESID 100 (E): -3.025 0.148 ----- 0.291 2.680 -0.248 RESID 101 (L): 1.144 0.669 ----- 0.856 0.191 0.061 RESID 102 (L): -4.113 -0.380 ----- 4.235 -1.397 1.267 RESID 103 (Y): -0.301 0.088 ----- -2.970 1.621 -0.979 RESID 104 (K): 1.172 -0.323 ----- 0.933 -0.873 -0.188 RESID 110 (L): ----- -0.002 ----- ----- ----- ----- RESID 112 (Q): ----- 0.020 ----- ----- ----- ----- RESID 113 (L): -1.044 -0.234 ----- 0.394 -0.631 -0.362 RESID 114 (Q): 1.980 -0.018 ----- -0.072 -0.035 0.391 RESID 115 (Y): 0.908 0.029 ----- 0.287 -0.118 -0.312 RESID 116 (C): -1.015 -0.196 ----- 2.238 -0.407 -0.529 RESID 117 (E): -0.894 -0.201 ----- 0.002 -0.139 -0.369 RESID 118 (E): 2.540 -0.259 ----- 0.367 -0.293 -0.213 RESID 119 (A): -1.186 -0.141 ----- -0.685 -0.807 0.418 RESID 120 (G): -1.112 ----- ----- 2.050 ----- -0.480 RESID 121 (I): 6.222 -0.382 ----- 0.464 4.367 -0.266 RESID 123 (L): 0.104 0.885 ----- -0.352 3.357 -0.762 RESID 124 (V): -3.252 0.146 ----- -0.718 -1.426 0.627 RESID 125 (A): 6.257 0.173 ----- -2.269 -1.985 0.422 RESID 126 (I): 0.659 -0.935 ----- 1.452 -2.813 1.551 RESID 127 (I): ----- -0.068 ----- 0.572 0.126 ----- RESID 129 (E): 4.934 -0.307 ----- 3.310 0.834 0.855 RESID 130 (Q): 1.107 -0.235 ----- -1.101 -0.357 0.497 RESID 131 (E): 1.071 -0.270 ----- 2.359 -1.254 0.240 RESID 132 (L): -0.107 0.205 ----- -1.533 0.656 -0.121 RESID 133 (K): 2.802 -0.047 ----- 0.920 -0.093 0.236 RESID 134 (D): 1.396 0.090 ----- -0.582 -0.455 0.103 RESID 135 (G): 2.284 ----- ----- 1.001 ----- -0.213 RESID 136 (V): -3.475 0.577 ----- -2.574 2.872 -0.083 RESID 137 (I): 2.771 -0.076 ----- -1.149 0.631 0.872 RESID 138 (K): -0.162 -0.219 ----- 0.895 -0.860 -0.863 RESID 139 (L): 3.796 0.405 ----- 0.116 0.612 0.404 RESID 140 (R): 1.846 0.905 ----- -2.915 -1.991 0.900 RESID 142 (V): 9.881 -0.147 ----- 0.696 1.320 0.484 RESID 143 (T): -2.491 -0.010 ----- 4.507 0.679 0.454 RESID 144 (S): -0.419 0.093 ----- -1.703 0.369 -0.663 RESID 145 (R): -3.064 -0.650 ----- 1.994 -4.376 -0.028 RESID 146 (E): 4.704 -0.075 ----- 0.119 -0.196 -0.753 RESID 147 (E): 3.327 0.544 ----- -0.914 0.745 0.529 RESID 148 (V): -2.740 0.026 ----- 0.371 -0.374 0.283 RESID 149 (D): 0.479 -0.109 ----- 0.154 -1.335 0.048 RESID 150 (V): 5.326 -0.182 ----- -0.667 0.482 0.149 RESID 151 (R): 5.040 -0.403 ----- 2.179 -0.641 0.440 RESID 152 (R): 7.347 -0.181 ----- 0.694 1.629 -0.095 RESID 153 (E): -2.175 0.134 ----- -0.413 -0.535 1.681 RESID 154 (D): 0.719 0.564 ----- -1.707 1.945 -0.755 RESID 155 (L): 0.738 -0.222 ----- 1.371 0.631 -0.395 RESID 156 (V): 0.797 -0.335 ----- 0.935 -0.529 0.584 RESID 157 (E): -1.485 -0.107 ----- -0.492 ----- 0.223 RESID 158 (E): -1.706 0.055 ----- -2.541 -0.255 0.039 RESID 159 (I): 2.496 -0.232 ----- 0.589 -7.481 0.709 RESID 160 (K): 0.991 -0.258 ----- 1.766 0.348 0.511 RESID 161 (R): -0.060 -0.028 ----- 0.813 1.041 0.470 RESID 162 (R): -0.051 -0.017 ----- -0.026 0.708 -0.124 RESID 163 (T): -2.527 0.520 ----- -2.090 2.268 -0.682 RESID 164 (G): 3.582 ----- ----- 1.041 ----- -0.023 RESID 165 (Q): 0.860 -0.603 ----- -1.409 0.327 -0.318 RESID 167 (L): 1.604 ----- ----- ----- ----- 0.755 RESID 168 (S): -2.743 ----- ----- ----- ----- -0.247 RESID 169 (I): 1.410 ----- ----- ----- ----- -0.149 DATA CS_STAT_INFO N RMS: 2.677 ppm Count: 145 Average Difference: -1.008 +/- 2.489 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 157 Average Difference: 0.025 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.411 ppm Count: 146 Average Difference: -0.046 +/- 1.415 ppm DATA CS_STAT_INFO CB RMS: 1.568 ppm Count: 138 Average Difference: -0.003 +/- 1.573 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 145 Average Difference: -0.084 +/- 0.454 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.329 120.329 119.298 1.031 RESID 2 (E): HA 4.142 4.142 4.487 -0.345 RESID 2 (E): CA 59.070 59.070 56.671 2.399 RESID 2 (E): CB 29.500 29.500 30.343 -0.843 RESID 2 (E): H 8.498 8.498 8.552 -0.054 RESID 3 (R): N 121.547 121.547 120.224 1.323 RESID 3 (R): HA 4.024 4.024 3.989 0.035 RESID 3 (R): CA 59.240 59.240 59.117 0.123 RESID 3 (R): CB 29.950 29.950 29.860 0.090 RESID 3 (R): H 8.238 8.238 8.459 -0.221 RESID 4 (A): N 121.449 121.449 120.920 0.529 RESID 4 (A): HA 4.203 4.203 3.989 0.214 RESID 4 (A): CA 55.039 55.039 55.462 -0.423 RESID 4 (A): CB 17.910 17.910 18.180 -0.271 RESID 4 (A): H 8.068 8.068 8.159 -0.091 RESID 5 (A): N 121.000 121.000 120.213 0.787 RESID 5 (A): HA 4.218 4.218 4.075 0.143 RESID 5 (A): CA 54.743 54.743 54.528 0.215 RESID 5 (A): CB 18.410 18.410 18.087 0.323 RESID 5 (A): H 7.831 7.831 7.871 -0.040 RESID 6 (L): N 121.402 121.402 120.062 1.340 RESID 6 (L): HA 4.161 4.161 3.893 0.268 RESID 6 (L): CA 57.950 57.950 58.107 -0.157 RESID 6 (L): CB 42.041 42.041 40.849 1.192 RESID 6 (L): H 7.919 7.919 7.837 0.082 RESID 7 (E): N 119.203 119.203 118.362 0.841 RESID 7 (E): HA 3.858 3.858 3.893 -0.035 RESID 7 (E): CA 60.230 60.230 59.958 0.272 RESID 7 (E): CB 29.540 29.540 29.411 0.129 RESID 7 (E): H 8.706 8.706 8.552 0.154 RESID 8 (E): N 120.194 120.194 120.311 -0.117 RESID 8 (E): HA 4.195 4.195 4.057 0.138 RESID 8 (E): CA 59.170 59.170 59.217 -0.047 RESID 8 (E): CB 29.460 29.460 29.404 0.056 RESID 8 (E): H 7.761 7.761 7.778 -0.017 RESID 9 (L): N 120.526 120.526 119.869 0.657 RESID 9 (L): HA 4.164 4.164 3.999 0.165 RESID 9 (L): CA 58.120 58.120 58.394 -0.274 RESID 9 (L): CB 41.788 41.788 42.032 -0.244 RESID 9 (L): H 7.913 7.913 8.350 -0.437 RESID 10 (V): N 120.804 120.804 118.957 1.847 RESID 10 (V): HA 3.457 3.457 3.480 -0.023 RESID 10 (V): CA 67.030 67.030 65.906 1.124 RESID 10 (V): CB 32.047 32.047 30.538 1.508 RESID 10 (V): H 8.570 8.570 7.769 0.801 RESID 11 (K): N 123.175 123.175 120.639 2.536 RESID 11 (K): HA 4.044 4.044 3.981 0.063 RESID 11 (K): CA 59.870 59.870 60.165 -0.295 RESID 11 (K): CB 32.392 32.392 32.368 0.024 RESID 11 (K): H 7.909 7.909 7.709 0.200 RESID 12 (L): N 120.772 120.772 117.064 3.708 RESID 12 (L): HA 4.106 4.106 4.027 0.079 RESID 12 (L): CA 57.920 57.920 57.384 0.536 RESID 12 (L): CB 41.837 41.837 41.529 0.309 RESID 12 (L): H 8.436 8.436 7.756 0.680 RESID 13 (Q): N 121.677 121.677 119.683 1.994 RESID 13 (Q): HA 4.334 4.334 4.102 0.232 RESID 13 (Q): CA 57.400 57.400 59.987 -2.587 RESID 13 (Q): CB 26.520 26.520 28.275 -1.755 RESID 13 (Q): H 8.710 8.710 7.432 1.278 RESID 14 (G): N 109.543 109.543 107.769 1.774 RESID 14 (G): CA 47.563 47.563 47.149 0.414 RESID 14 (G): H 8.714 8.714 8.805 -0.091 RESID 15 (E): N 123.144 123.144 121.518 1.626 RESID 15 (E): HA 4.148 4.148 4.046 0.102 RESID 15 (E): CA 58.970 58.970 59.195 -0.225 RESID 15 (E): CB 29.460 29.460 29.583 -0.123 RESID 15 (E): H 7.913 7.913 7.960 -0.047 RESID 16 (R): N 123.135 123.135 120.836 2.299 RESID 16 (R): HA 4.138 4.138 4.093 0.045 RESID 16 (R): CA 58.970 58.970 59.195 -0.225 RESID 16 (R): CB 29.400 29.400 30.252 -0.852 RESID 16 (R): H 8.104 8.104 7.666 0.438 RESID 17 (V): N 119.501 119.501 119.056 0.445 RESID 17 (V): HA 3.413 3.413 3.566 -0.153 RESID 17 (V): CA 67.450 67.450 66.943 0.507 RESID 17 (V): CB 32.058 32.058 31.298 0.760 RESID 17 (V): H 8.192 8.192 8.507 -0.315 RESID 18 (R): N 119.372 119.372 119.658 -0.286 RESID 18 (R): HA 3.934 3.934 3.999 -0.065 RESID 18 (R): CA 60.060 60.060 60.049 0.011 RESID 18 (R): CB 30.272 30.272 29.996 0.276 RESID 18 (R): H 7.980 7.980 7.995 -0.015 RESID 19 (G): N 107.241 107.241 106.033 1.208 RESID 19 (G): CA 47.362 47.362 46.426 0.936 RESID 19 (G): H 8.362 8.362 7.972 0.390 RESID 20 (L): N 122.627 122.627 123.254 -0.627 RESID 20 (L): HA 4.049 4.049 4.123 -0.074 RESID 20 (L): CA 57.890 57.890 57.372 0.518 RESID 20 (L): CB 42.420 42.420 41.954 0.466 RESID 20 (L): H 8.049 8.049 8.057 -0.008 RESID 21 (K): N 118.255 118.255 119.128 -0.873 RESID 21 (K): HA 4.058 4.058 4.280 -0.222 RESID 21 (K): CA 60.010 60.010 59.306 0.703 RESID 21 (K): CB 32.594 32.594 32.388 0.207 RESID 21 (K): H 8.123 8.123 8.362 -0.239 RESID 22 (Q): N 121.183 121.183 118.466 2.717 RESID 22 (Q): HA 4.087 4.087 4.189 -0.102 RESID 22 (Q): CA 58.760 58.760 58.593 0.167 RESID 22 (Q): CB 28.600 28.600 28.932 -0.332 RESID 22 (Q): H 8.234 8.234 7.859 0.375 RESID 23 (Q): N 116.219 116.219 117.265 -1.046 RESID 23 (Q): HA 4.263 4.263 4.279 -0.016 RESID 23 (Q): CA 55.678 55.678 57.408 -1.730 RESID 23 (Q): CB 29.270 29.270 29.510 -0.240 RESID 23 (Q): H 7.820 7.820 7.688 0.132 RESID 24 (K): N 117.349 117.349 117.152 0.197 RESID 24 (K): HA 3.912 3.912 4.430 -0.518 RESID 24 (K): CA 57.030 57.030 55.288 1.742 RESID 24 (K): CB 28.850 28.850 33.048 -4.199 RESID 24 (K): H 7.884 7.884 7.761 0.123 RESID 25 (A): N 119.909 119.909 122.640 -2.731 RESID 25 (A): HA 4.279 4.279 4.056 0.223 RESID 25 (A): CA 52.020 52.020 53.900 -1.880 RESID 25 (A): CB 21.320 21.320 17.590 3.730 RESID 25 (A): H 7.620 7.620 7.560 0.060 RESID 26 (S): N 113.188 113.188 113.541 -0.353 RESID 26 (S): HA 4.244 4.244 4.225 0.019 RESID 26 (S): CA 58.390 58.390 58.301 0.089 RESID 26 (S): CB 63.830 63.830 62.044 1.786 RESID 26 (S): H 8.228 8.228 8.412 -0.184 RESID 27 (A): N 127.550 127.550 121.774 5.776 RESID 27 (A): HA 3.984 3.984 3.896 0.088 RESID 27 (A): CA 55.582 55.582 55.366 0.216 RESID 27 (A): CB 18.770 18.770 18.913 -0.143 RESID 27 (A): H 8.769 8.769 8.110 0.659 RESID 28 (E): N 117.317 117.317 117.789 -0.472 RESID 28 (E): HA 4.074 4.074 4.131 -0.057 RESID 28 (E): CA 59.700 59.700 59.237 0.463 RESID 28 (E): CB 29.080 29.080 29.484 -0.404 RESID 28 (E): H 8.830 8.830 8.205 0.625 RESID 29 (L): N 122.971 122.971 120.613 2.358 RESID 29 (L): HA 4.311 4.311 4.161 0.150 RESID 29 (L): CA 57.570 57.570 57.858 -0.288 RESID 29 (L): CB 41.605 41.605 41.658 -0.053 RESID 29 (L): H 7.401 7.401 8.004 -0.603 RESID 30 (I): N 118.784 118.784 119.481 -0.697 RESID 30 (I): HA 3.397 3.397 3.658 -0.261 RESID 30 (I): CA 66.310 66.310 64.029 2.281 RESID 30 (I): CB 37.823 37.823 36.604 1.219 RESID 30 (I): H 8.019 8.019 9.025 -1.006 RESID 31 (E): N 118.215 118.215 120.347 -2.132 RESID 31 (E): HA 3.968 3.968 4.060 -0.092 RESID 31 (E): CA 59.840 59.840 59.592 0.248 RESID 31 (E): CB 29.440 29.440 29.400 0.040 RESID 31 (E): H 8.367 8.367 8.169 0.198 RESID 32 (E): N 120.284 120.284 119.327 0.957 RESID 32 (E): HA 4.154 4.154 4.077 0.077 RESID 32 (E): CA 59.380 59.380 59.441 -0.061 RESID 32 (E): CB 29.840 29.840 29.753 0.087 RESID 32 (E): H 7.667 7.667 7.879 -0.212 RESID 33 (E): N 120.010 120.010 119.241 0.769 RESID 33 (E): HA 4.218 4.218 4.144 0.074 RESID 33 (E): CA 58.380 58.380 59.555 -1.175 RESID 33 (E): CB 28.180 28.180 29.846 -1.667 RESID 33 (E): H 8.156 8.156 8.530 -0.374 RESID 34 (V): N 125.322 125.322 116.812 8.510 RESID 34 (V): HA 3.642 3.642 3.789 -0.147 RESID 34 (V): CA 66.850 66.850 66.202 0.648 RESID 34 (V): CB 31.840 31.840 30.849 0.991 RESID 34 (V): H 9.243 9.243 8.290 0.953 RESID 35 (A): N 123.214 123.214 123.155 0.059 RESID 35 (A): HA 4.098 4.098 4.050 0.048 RESID 35 (A): CA 55.742 55.742 55.372 0.370 RESID 35 (A): CB 17.250 17.250 18.591 -1.341 RESID 35 (A): H 8.160 8.160 7.923 0.237 RESID 36 (K): N 117.979 117.979 118.161 -0.182 RESID 36 (K): HA 3.995 3.995 4.082 -0.087 RESID 36 (K): CA 59.800 59.800 58.817 0.983 RESID 36 (K): CB 32.862 32.862 32.346 0.516 RESID 36 (K): H 7.607 7.607 7.781 -0.174 RESID 37 (L): N 120.957 120.957 122.314 -1.357 RESID 37 (L): HA 4.003 4.003 4.188 -0.185 RESID 37 (L): CA 58.510 58.510 57.223 1.287 RESID 37 (L): CB 42.030 42.030 41.620 0.410 RESID 37 (L): H 7.762 7.762 8.151 -0.389 RESID 38 (L): N 118.910 118.910 120.443 -1.533 RESID 38 (L): HA 3.976 3.976 3.923 0.053 RESID 38 (L): CA 58.270 58.270 58.251 0.019 RESID 38 (L): CB 40.958 40.958 41.142 -0.185 RESID 38 (L): H 8.636 8.636 7.919 0.717 RESID 39 (K): N 120.804 120.804 118.745 2.059 RESID 39 (K): HA 4.080 4.080 3.943 0.137 RESID 39 (K): CA 59.451 59.451 59.307 0.144 RESID 39 (K): CB 32.658 32.658 32.040 0.618 RESID 39 (K): H 7.864 7.864 7.649 0.215 RESID 40 (L): N 120.940 120.940 120.546 0.394 RESID 40 (L): HA 4.110 4.110 3.950 0.160 RESID 40 (L): CA 57.940 57.940 58.102 -0.163 RESID 40 (L): CB 43.086 43.086 41.681 1.405 RESID 40 (L): H 7.831 7.831 7.829 0.002 RESID 41 (K): N 117.563 117.563 118.679 -1.116 RESID 41 (K): HA 3.850 3.850 3.871 -0.021 RESID 41 (K): CA 60.080 60.080 59.946 0.134 RESID 41 (K): CB 32.503 32.503 31.991 0.512 RESID 41 (K): H 8.493 8.493 7.821 0.672 RESID 42 (A): N 121.396 121.396 120.766 0.630 RESID 42 (A): HA 4.189 4.189 4.063 0.126 RESID 42 (A): CA 54.280 54.280 54.646 -0.366 RESID 42 (A): CB 17.900 17.900 18.188 -0.288 RESID 42 (A): H 7.918 7.918 7.674 0.244 RESID 43 (Q): N 116.883 116.883 118.093 -1.210 RESID 43 (Q): HA 4.136 4.136 4.049 0.087 RESID 43 (Q): CA 57.410 57.410 58.572 -1.162 RESID 43 (Q): CB 29.580 29.580 28.663 0.917 RESID 43 (Q): H 7.591 7.591 7.473 0.118 RESID 44 (L): N 119.828 119.828 118.199 1.629 RESID 44 (L): HA 4.208 4.208 4.026 0.182 RESID 44 (L): CA 56.077 56.077 56.765 -0.688 RESID 44 (L): CB 42.427 42.427 42.675 -0.248 RESID 44 (L): H 7.574 7.574 7.719 -0.145 RESID 45 (G): N 106.906 106.906 103.406 3.500 RESID 45 (G): CA 44.524 44.524 44.452 0.072 RESID 45 (G): H 7.687 7.687 7.638 0.049 RESID 46 (P): HA 4.447 4.447 4.236 0.211 RESID 46 (P): CA 63.110 63.110 62.743 0.367 RESID 46 (P): CB 32.430 32.430 32.145 0.284 RESID 47 (D): N 121.060 121.060 122.813 -1.753 RESID 47 (D): HA 4.578 4.578 4.330 0.248 RESID 47 (D): CA 54.482 54.482 54.828 -0.346 RESID 47 (D): CB 41.003 41.003 41.706 -0.703 RESID 47 (D): H 8.446 8.446 8.341 0.105 RESID 48 (E): N 123.347 123.347 123.408 -0.061 RESID 48 (E): HA 4.244 4.244 4.271 -0.027 RESID 48 (E): CA 56.930 56.930 57.214 -0.284 RESID 48 (E): CB 30.547 30.547 30.236 0.311 RESID 48 (E): H 8.577 8.577 8.734 -0.157 RESID 49 (S): N 116.751 116.751 114.900 1.851 RESID 49 (S): HA 4.349 4.349 4.322 0.027 RESID 49 (S): CA 59.380 59.380 60.748 -1.368 RESID 49 (S): CB 63.460 63.460 63.656 -0.196 RESID 49 (S): H 8.399 8.399 7.959 0.440 RESID 50 (K): N 121.935 121.935 122.444 -0.509 RESID 50 (K): HA 4.441 4.441 4.324 0.117 RESID 50 (K): CA 56.520 56.520 56.798 -0.278 RESID 50 (K): CB 30.455 30.455 32.331 -1.876 RESID 50 (K): H 8.058 8.058 8.000 0.058 RESID 51 (Q): N 122.155 122.155 121.575 0.580 RESID 51 (Q): HA 4.203 4.203 4.438 -0.235 RESID 51 (Q): CA 57.209 57.209 56.511 0.698 RESID 51 (Q): CB 30.788 30.788 29.953 0.835 RESID 51 (Q): H 8.273 8.273 8.313 -0.040 RESID 52 (K): N 122.761 122.761 120.998 1.763 RESID 52 (K): HA 4.315 4.315 4.224 0.091 RESID 52 (K): CA 56.480 56.480 57.711 -1.231 RESID 52 (K): CB 32.922 32.922 32.581 0.341 RESID 52 (K): H 8.251 8.251 8.610 -0.359 RESID 53 (F): N 121.326 121.326 119.562 1.764 RESID 53 (F): HA 4.644 4.644 4.670 -0.026 RESID 53 (F): CA 57.640 57.640 57.169 0.471 RESID 53 (F): CB 39.588 39.588 38.341 1.247 RESID 53 (F): H 8.153 8.153 8.011 0.142 RESID 54 (V): N 122.941 122.941 119.037 3.904 RESID 54 (V): HA 4.043 4.043 3.927 0.116 RESID 54 (V): CA 61.980 61.980 64.230 -2.250 RESID 54 (V): CB 33.181 33.181 31.832 1.349 RESID 54 (V): H 7.960 7.960 8.161 -0.201 RESID 55 (L): N 126.751 126.751 117.931 8.820 RESID 55 (L): HA 4.313 4.313 4.647 -0.334 RESID 55 (L): CA 55.060 55.060 54.015 1.045 RESID 55 (L): CB 42.315 42.315 44.776 -2.461 RESID 55 (L): H 8.226 8.226 7.480 0.746 RESID 56 (K): N 123.614 123.614 119.907 3.707 RESID 56 (K): HA 4.372 4.372 4.184 0.188 RESID 56 (K): CA 55.912 55.912 57.355 -1.443 RESID 56 (K): CB 33.191 33.191 31.508 1.683 RESID 56 (K): H 8.320 8.320 8.340 -0.020 RESID 57 (T): N 115.794 115.794 117.906 -2.112 RESID 57 (T): HA 4.349 4.349 4.594 -0.245 RESID 57 (T): CA 58.960 58.960 60.252 -1.292 RESID 57 (T): CB 70.740 70.740 69.749 0.991 RESID 57 (T): H 7.892 7.892 8.111 -0.219 RESID 59 (K): N 121.755 121.755 123.764 -2.009 RESID 59 (K): HA 4.227 4.227 4.497 -0.270 RESID 59 (K): CA 56.520 56.520 55.946 0.574 RESID 59 (K): CB 33.094 33.094 34.206 -1.112 RESID 59 (K): H 8.300 8.300 8.480 -0.180 RESID 60 (A): N 125.263 125.263 126.650 -1.387 RESID 60 (A): HA 4.278 4.278 4.339 -0.061 RESID 60 (A): CA 52.864 52.864 52.388 0.476 RESID 60 (A): CB 18.980 18.980 19.654 -0.674 RESID 60 (A): H 8.290 8.290 8.631 -0.341 RESID 61 (L): N 121.255 121.255 118.088 3.167 RESID 61 (L): HA 4.280 4.280 4.268 0.012 RESID 61 (L): CA 55.585 55.585 55.167 0.418 RESID 61 (L): CB 42.245 42.245 41.622 0.623 RESID 61 (L): H 8.144 8.144 7.887 0.257 RESID 62 (E): N 121.401 121.401 123.530 -2.129 RESID 62 (E): HA 4.276 4.276 4.310 -0.034 RESID 62 (E): CA 56.930 56.930 56.277 0.653 RESID 62 (E): CB 30.235 30.235 30.495 -0.260 RESID 62 (E): H 8.266 8.266 8.767 -0.501 RESID 64 (K): N 120.575 120.575 120.207 0.368 RESID 64 (K): HA 4.244 4.244 4.435 -0.191 RESID 64 (K): CA 56.085 56.085 55.838 0.247 RESID 64 (K): CB 29.470 29.470 33.278 -3.808 RESID 64 (K): H 8.106 8.106 8.306 -0.200 RESID 65 (I): N 122.492 122.492 120.650 1.842 RESID 65 (I): HA 4.140 4.140 4.355 -0.215 RESID 65 (I): CA 61.180 61.180 60.867 0.313 RESID 65 (I): CB 38.550 38.550 39.469 -0.919 RESID 65 (I): H 8.135 8.135 8.341 -0.206 RESID 66 (R): N 125.714 125.714 124.265 1.449 RESID 66 (R): HA 4.468 4.468 4.673 -0.205 RESID 66 (R): CA 56.067 56.067 54.455 1.612 RESID 66 (R): CB 31.026 31.026 32.162 -1.136 RESID 66 (R): H 8.402 8.402 8.237 0.165 RESID 67 (T): N 115.622 115.622 112.294 3.328 RESID 67 (T): HA 4.445 4.445 4.080 0.365 RESID 67 (T): CA 61.650 61.650 62.905 -1.255 RESID 67 (T): CB 69.620 69.620 68.691 0.929 RESID 67 (T): H 8.281 8.281 8.606 -0.325 RESID 68 (T): N 116.774 116.774 111.400 5.374 RESID 68 (T): HA 4.503 4.503 4.291 0.212 RESID 68 (T): CA 61.050 61.050 62.486 -1.436 RESID 68 (T): CB 69.210 69.210 68.775 0.435 RESID 68 (T): H 8.076 8.076 8.169 -0.093 RESID 69 (E): N 124.048 124.048 121.241 2.807 RESID 69 (E): HA 4.376 4.376 4.487 -0.111 RESID 69 (E): CA 56.400 56.400 56.414 -0.014 RESID 69 (E): CB 30.618 30.618 30.804 -0.186 RESID 69 (E): H 8.515 8.515 8.474 0.041 RESID 70 (T): N 118.988 118.988 111.665 7.323 RESID 70 (T): HA 3.741 3.741 4.583 -0.842 RESID 70 (T): CA 64.680 64.680 61.970 2.710 RESID 70 (T): CB 68.770 68.770 70.324 -1.554 RESID 70 (T): H 8.259 8.259 7.331 0.928 RESID 71 (Q): N 125.858 125.858 128.046 -2.188 RESID 71 (Q): HA 4.294 4.294 4.634 -0.340 RESID 71 (Q): CA 57.400 57.400 57.056 0.344 RESID 71 (Q): CB 32.071 32.071 30.893 1.178 RESID 71 (Q): H 8.795 8.795 9.072 -0.277 RESID 72 (V): N 113.505 113.505 110.310 3.195 RESID 72 (V): HA 4.898 4.898 5.189 -0.291 RESID 72 (V): CA 58.620 58.620 58.709 -0.089 RESID 72 (V): CB 35.404 35.404 35.145 0.259 RESID 72 (V): H 7.325 7.325 7.668 -0.343 RESID 73 (L): N 128.725 128.725 119.564 9.161 RESID 73 (L): HA 5.092 5.092 4.712 0.380 RESID 73 (L): CA 52.740 52.740 53.494 -0.754 RESID 73 (L): CB 45.081 45.081 45.467 -0.386 RESID 73 (L): H 8.170 8.170 7.940 0.230 RESID 74 (V): N 127.634 127.634 122.698 4.936 RESID 74 (V): HA 4.766 4.766 4.540 0.226 RESID 74 (V): CA 62.090 62.090 61.478 0.612 RESID 74 (V): CB 31.690 31.690 30.639 1.051 RESID 74 (V): H 8.913 8.913 8.968 -0.055 RESID 75 (A): N 132.602 132.602 131.135 1.467 RESID 75 (A): HA 4.807 4.807 4.800 0.007 RESID 75 (A): CA 50.900 50.900 50.772 0.128 RESID 75 (A): CB 23.920 23.920 22.961 0.959 RESID 75 (A): H 9.421 9.421 8.918 0.503 RESID 76 (S): N 111.274 111.274 115.194 -3.920 RESID 76 (S): HA 4.951 4.951 4.667 0.284 RESID 76 (S): CA 56.940 56.940 57.245 -0.305 RESID 76 (S): CB 65.960 65.960 66.017 -0.057 RESID 76 (S): H 8.106 8.106 8.452 -0.346 RESID 77 (A): N 125.393 125.393 127.861 -2.468 RESID 77 (A): HA 4.461 4.461 4.484 -0.023 RESID 77 (A): CA 52.754 52.754 51.620 1.133 RESID 77 (A): CB 19.740 19.740 18.006 1.734 RESID 77 (A): H 9.004 9.004 8.568 0.436 RESID 78 (Q): N 116.290 116.290 119.333 -3.043 RESID 78 (Q): HA 4.443 4.443 4.559 -0.116 RESID 78 (Q): CA 56.630 56.630 54.446 2.184 RESID 78 (Q): CB 30.553 30.553 31.575 -1.022 RESID 78 (Q): H 7.985 7.985 7.392 0.593 RESID 81 (L): HA 4.563 4.563 4.679 -0.116 RESID 81 (L): CA 47.000 47.000 55.353 -8.353 RESID 81 (L): CB 41.021 41.021 42.637 -1.616 RESID 82 (L): HA 4.798 4.798 4.380 0.418 RESID 83 (E): HA 3.906 3.906 4.054 -0.148 RESID 85 (R): N 119.948 119.948 119.946 0.002 RESID 85 (R): HA 3.871 3.871 4.031 -0.160 RESID 85 (R): CA 60.680 60.680 59.258 1.423 RESID 85 (R): CB 31.921 31.921 29.451 2.470 RESID 85 (R): H 8.229 8.229 8.301 -0.072 RESID 86 (L): N 120.227 120.227 120.220 0.007 RESID 86 (L): HA 3.826 3.826 4.008 -0.182 RESID 86 (L): CA 58.190 58.190 58.367 -0.177 RESID 86 (L): CB 41.588 41.588 41.889 -0.301 RESID 86 (L): H 8.459 8.459 7.920 0.539 RESID 87 (K): N 120.470 120.470 119.176 1.294 RESID 87 (K): HA 4.021 4.021 3.912 0.109 RESID 87 (K): CA 59.380 59.380 59.669 -0.289 RESID 87 (K): CB 32.898 32.898 32.214 0.684 RESID 87 (K): H 7.945 7.945 7.737 0.208 RESID 88 (L): N 119.799 119.799 120.493 -0.694 RESID 88 (L): HA 4.207 4.207 4.047 0.160 RESID 88 (L): CA 57.680 57.680 57.969 -0.289 RESID 88 (L): CB 41.225 41.225 41.228 -0.003 RESID 88 (L): H 7.547 7.547 8.360 -0.813 RESID 89 (V): N 118.828 118.828 118.669 0.159 RESID 89 (V): HA 3.318 3.318 3.580 -0.262 RESID 89 (V): CA 67.750 67.750 66.816 0.934 RESID 89 (V): CB 31.378 31.378 31.025 0.353 RESID 89 (V): H 8.347 8.347 8.438 -0.091 RESID 90 (S): N 114.835 114.835 116.163 -1.328 RESID 90 (S): HA 4.207 4.207 4.134 0.073 RESID 90 (S): CA 62.000 62.000 62.033 -0.034 RESID 90 (S): CB 62.770 62.770 62.989 -0.219 RESID 90 (S): H 7.942 7.942 8.462 -0.520 RESID 91 (E): HA 4.043 4.043 4.119 -0.076 RESID 91 (E): CA 59.440 59.440 59.545 -0.105 RESID 91 (E): CB 30.234 30.234 29.773 0.461 RESID 92 (L): N 119.720 119.720 120.487 -0.767 RESID 92 (L): HA 3.948 3.948 4.039 -0.091 RESID 92 (L): CA 58.120 58.120 57.954 0.166 RESID 92 (L): CB 40.576 40.576 41.969 -1.393 RESID 92 (L): H 8.379 8.379 8.440 -0.061 RESID 93 (Q): N 120.938 120.938 119.454 1.484 RESID 93 (Q): HA 4.553 4.553 4.678 -0.125 RESID 93 (Q): CA 59.050 59.050 58.259 0.791 RESID 93 (Q): CB 27.980 27.980 29.197 -1.217 RESID 93 (Q): H 8.751 8.751 8.106 0.645 RESID 94 (D): N 122.442 122.442 119.287 3.155 RESID 94 (D): HA 4.459 4.459 4.596 -0.137 RESID 94 (D): CA 57.100 57.100 56.356 0.744 RESID 94 (D): CB 40.261 40.261 41.458 -1.197 RESID 94 (D): H 8.470 8.470 8.222 0.248 RESID 95 (A): N 120.437 120.437 119.758 0.679 RESID 95 (A): HA 4.512 4.512 4.470 0.042 RESID 95 (A): CA 51.745 51.745 53.544 -1.798 RESID 95 (A): CB 20.020 20.020 19.516 0.504 RESID 95 (A): H 7.340 7.340 7.967 -0.627 RESID 96 (G): N 106.865 106.865 105.401 1.464 RESID 96 (G): CA 45.290 45.290 44.903 0.387 RESID 96 (G): H 7.987 7.987 7.785 0.202 RESID 97 (I): N 122.489 122.489 116.720 5.769 RESID 97 (I): HA 4.254 4.254 4.432 -0.178 RESID 97 (I): CA 58.650 58.650 59.027 -0.377 RESID 97 (I): CB 37.973 37.973 41.271 -3.298 RESID 97 (I): H 8.062 8.062 8.410 -0.348 RESID 98 (K): N 127.459 127.459 124.323 3.136 RESID 98 (K): HA 4.507 4.507 4.183 0.324 RESID 98 (K): CA 55.921 55.921 57.841 -1.920 RESID 98 (K): CB 31.434 31.434 32.655 -1.221 RESID 98 (K): H 8.574 8.574 8.741 -0.167 RESID 99 (A): N 130.423 130.423 127.440 2.983 RESID 99 (A): HA 5.764 5.764 5.290 0.474 RESID 99 (A): CA 49.211 49.211 50.059 -0.848 RESID 99 (A): CB 24.870 24.870 21.813 3.057 RESID 99 (A): H 7.813 7.813 8.356 -0.543 RESID 100 (E): N 118.988 118.988 123.197 -4.209 RESID 100 (E): HA 4.835 4.835 4.622 0.213 RESID 100 (E): CA 54.706 54.706 55.159 -0.453 RESID 100 (E): CB 35.921 35.921 32.522 3.399 RESID 100 (E): H 8.226 8.226 8.496 -0.270 RESID 101 (L): N 120.024 120.024 121.171 -1.147 RESID 101 (L): HA 4.714 4.714 4.852 -0.138 RESID 101 (L): CA 54.760 54.760 54.460 0.300 RESID 101 (L): CB 44.084 44.084 43.543 0.541 RESID 101 (L): H 8.478 8.478 8.672 -0.194 RESID 102 (L): N 118.623 118.623 124.234 -5.611 RESID 102 (L): HA 4.034 4.034 4.130 -0.096 RESID 102 (L): CA 58.460 58.460 54.356 4.104 RESID 102 (L): CB 41.225 41.225 43.366 -2.141 RESID 102 (L): H 8.763 8.763 7.943 0.820 RESID 103 (Y): N 115.970 115.970 112.790 3.180 RESID 103 (Y): HA 4.582 4.582 4.114 0.468 RESID 103 (Y): CA 55.973 55.973 57.854 -1.881 RESID 103 (Y): CB 38.732 38.732 35.157 3.575 RESID 103 (Y): H 7.378 7.378 8.209 -0.831 RESID 104 (K): N 120.577 120.577 121.582 -1.005 RESID 104 (K): HA 4.139 4.139 4.091 0.048 RESID 104 (K): CA 56.480 56.480 56.914 -0.434 RESID 104 (K): CB 32.922 32.922 32.014 0.908 RESID 104 (K): H 7.906 7.906 7.697 0.209 RESID 110 (L): HA 4.029 4.029 3.925 0.104 RESID 112 (Q): HA 3.999 3.999 4.270 -0.271 RESID 113 (L): N 120.147 120.147 121.385 -1.238 RESID 113 (L): HA 3.983 3.983 4.124 -0.141 RESID 113 (L): CA 58.420 58.420 58.481 -0.061 RESID 113 (L): CB 40.593 40.593 41.313 -0.720 RESID 113 (L): H 8.365 8.365 9.023 -0.658 RESID 114 (Q): N 119.995 119.995 117.862 2.133 RESID 114 (Q): HA 4.037 4.037 4.020 0.017 RESID 114 (Q): CA 58.970 58.970 59.085 -0.115 RESID 114 (Q): CB 28.190 28.190 28.682 -0.492 RESID 114 (Q): H 8.126 8.126 8.053 0.073 RESID 115 (Y): N 120.358 120.358 121.576 -1.218 RESID 115 (Y): HA 4.295 4.295 4.321 -0.026 RESID 115 (Y): CA 61.030 61.030 60.234 0.796 RESID 115 (Y): CB 37.769 37.769 38.125 -0.356 RESID 115 (Y): H 7.819 7.819 7.947 -0.128 RESID 116 (C): N 116.264 116.264 118.778 -2.514 RESID 116 (C): HA 3.816 3.816 3.680 0.136 RESID 116 (C): CA 64.230 64.230 63.108 1.122 RESID 116 (C): CB 27.320 27.320 27.922 -0.602 RESID 116 (C): H 7.710 7.710 8.262 -0.552 RESID 117 (E): N 119.526 119.526 118.951 0.575 RESID 117 (E): HA 3.848 3.848 4.075 -0.227 RESID 117 (E): CA 59.150 59.150 59.338 -0.188 RESID 117 (E): CB 29.700 29.700 29.602 0.098 RESID 117 (E): H 7.912 7.912 7.939 -0.027 RESID 118 (E): N 119.875 119.875 118.295 1.580 RESID 118 (E): HA 3.969 3.969 4.231 -0.262 RESID 118 (E): CA 58.780 58.780 57.910 0.870 RESID 118 (E): CB 29.810 29.810 29.927 -0.117 RESID 118 (E): H 7.988 7.988 8.153 -0.165 RESID 119 (A): N 119.118 119.118 120.325 -1.207 RESID 119 (A): HA 4.166 4.166 4.256 -0.090 RESID 119 (A): CA 52.654 52.654 53.597 -0.944 RESID 119 (A): CB 19.080 19.080 20.016 -0.936 RESID 119 (A): H 8.137 8.137 7.797 0.340 RESID 120 (G): N 106.604 106.604 104.462 2.142 RESID 120 (G): CA 46.377 46.377 44.070 2.307 RESID 120 (G): H 7.550 7.550 7.493 0.057 RESID 121 (I): N 124.026 124.026 110.850 13.176 RESID 121 (I): HA 4.011 4.011 4.448 -0.437 RESID 121 (I): CA 63.050 63.050 62.123 0.927 RESID 121 (I): CB 40.051 40.051 36.628 3.423 RESID 121 (I): H 7.918 7.918 8.253 -0.335 RESID 123 (L): N 119.541 119.541 114.785 4.756 RESID 123 (L): HA 5.503 5.503 5.172 0.331 RESID 123 (L): CA 53.686 53.686 53.337 0.349 RESID 123 (L): CB 47.057 47.057 46.609 0.448 RESID 123 (L): H 6.973 6.973 7.680 -0.707 RESID 124 (V): N 119.580 119.580 118.394 1.186 RESID 124 (V): HA 5.036 5.036 4.686 0.350 RESID 124 (V): CA 59.580 59.580 60.561 -0.981 RESID 124 (V): CB 35.257 35.257 36.581 -1.325 RESID 124 (V): H 8.823 8.823 8.359 0.464 RESID 125 (A): N 130.810 130.810 125.240 5.570 RESID 125 (A): HA 5.156 5.156 5.201 -0.045 RESID 125 (A): CA 49.195 49.195 49.962 -0.767 RESID 125 (A): CB 20.060 20.060 22.478 -2.418 RESID 125 (A): H 9.083 9.083 9.067 0.016 RESID 126 (I): N 124.925 124.925 123.095 1.830 RESID 126 (I): HA 4.503 4.503 4.602 -0.099 RESID 126 (I): CA 60.960 60.960 59.173 1.787 RESID 126 (I): CB 39.805 39.805 35.813 3.992 RESID 126 (I): H 9.564 9.564 8.817 0.747 RESID 127 (I): HA 4.643 4.643 3.927 0.716 RESID 127 (I): CA 59.440 59.440 63.709 -4.269 RESID 127 (I): CB 41.002 41.002 38.539 2.463 RESID 129 (E): N 121.547 121.547 124.573 -3.026 RESID 129 (E): HA 3.948 3.948 3.752 0.196 RESID 129 (E): CA 60.400 60.400 60.063 0.337 RESID 129 (E): CB 30.302 30.302 29.619 0.683 RESID 129 (E): H 9.035 9.035 8.853 0.182 RESID 130 (Q): N 120.221 120.221 117.476 2.745 RESID 130 (Q): HA 3.877 3.877 4.053 -0.176 RESID 130 (Q): CA 58.420 58.420 59.273 -0.853 RESID 130 (Q): CB 28.400 28.400 28.453 -0.053 RESID 130 (Q): H 8.914 8.914 8.434 0.480 RESID 131 (E): N 120.680 120.680 119.902 0.778 RESID 131 (E): HA 3.939 3.939 4.083 -0.144 RESID 131 (E): CA 61.210 61.210 58.914 2.296 RESID 131 (E): CB 28.170 28.170 29.645 -1.475 RESID 131 (E): H 8.871 8.871 8.236 0.635 RESID 132 (L): N 118.303 118.303 120.969 -2.666 RESID 132 (L): HA 4.362 4.362 4.061 0.301 RESID 132 (L): CA 56.116 56.116 58.033 -1.917 RESID 132 (L): CB 41.823 41.823 41.883 -0.059 RESID 132 (L): H 8.152 8.152 8.453 -0.301 RESID 133 (K): N 120.924 120.924 118.376 2.548 RESID 133 (K): HA 4.081 4.081 4.154 -0.073 RESID 133 (K): CA 59.580 59.580 58.763 0.817 RESID 133 (K): CB 32.472 32.472 32.661 -0.189 RESID 133 (K): H 7.631 7.631 7.708 -0.077 RESID 134 (D): N 118.256 118.256 116.540 1.716 RESID 134 (D): HA 4.669 4.669 4.625 0.044 RESID 134 (D): CA 55.151 55.151 55.455 -0.304 RESID 134 (D): CB 41.381 41.381 41.728 -0.347 RESID 134 (D): H 7.985 7.985 7.944 0.041 RESID 135 (G): N 109.383 109.383 105.917 3.466 RESID 135 (G): CA 46.563 46.563 45.279 1.284 RESID 135 (G): H 8.019 8.019 8.179 -0.160 RESID 136 (V): N 117.112 117.112 117.422 -0.310 RESID 136 (V): HA 4.903 4.903 4.076 0.827 RESID 136 (V): CA 59.950 59.950 61.072 -1.122 RESID 136 (V): CB 35.885 35.885 33.723 2.162 RESID 136 (V): H 8.229 8.229 7.689 0.540 RESID 137 (I): N 121.971 121.971 119.916 2.055 RESID 137 (I): HA 4.174 4.174 4.549 -0.375 RESID 137 (I): CA 58.560 58.560 60.230 -1.670 RESID 137 (I): CB 40.789 40.789 39.587 1.202 RESID 137 (I): H 8.975 8.975 8.046 0.929 RESID 138 (K): N 126.613 126.613 122.450 4.163 RESID 138 (K): HA 4.924 4.924 4.957 -0.033 RESID 138 (K): CA 55.715 55.715 54.886 0.829 RESID 138 (K): CB 33.217 33.217 35.925 -2.708 RESID 138 (K): H 7.726 7.726 8.253 -0.527 RESID 139 (L): N 129.177 129.177 126.810 2.367 RESID 139 (L): HA 5.203 5.203 4.846 0.357 RESID 139 (L): CA 53.290 53.290 53.557 -0.267 RESID 139 (L): CB 44.760 44.760 43.711 1.049 RESID 139 (L): H 9.404 9.404 8.398 1.006 RESID 140 (R): N 128.243 128.243 127.110 1.133 RESID 140 (R): HA 5.262 5.262 4.479 0.783 RESID 140 (R): CA 53.685 53.685 55.898 -2.213 RESID 140 (R): CB 27.990 27.990 30.479 -2.489 RESID 140 (R): H 9.540 9.540 8.920 0.620 RESID 142 (V): N 129.670 129.670 122.445 7.225 RESID 142 (V): HA 3.547 3.547 3.719 -0.172 RESID 142 (V): CA 65.950 65.950 65.270 0.680 RESID 142 (V): CB 32.688 32.688 30.648 2.040 RESID 142 (V): H 8.336 8.336 7.962 0.374 RESID 143 (T): N 111.061 111.061 112.479 -1.418 RESID 143 (T): HA 4.157 4.157 4.148 0.009 RESID 143 (T): CA 69.400 69.400 64.402 4.998 RESID 143 (T): CB 70.020 70.020 68.707 1.313 RESID 143 (T): H 8.248 8.248 7.770 0.478 RESID 144 (S): N 115.158 115.158 114.983 0.175 RESID 144 (S): HA 4.514 4.514 4.394 0.120 RESID 144 (S): CA 58.370 58.370 60.663 -2.293 RESID 144 (S): CB 64.500 64.500 63.647 0.853 RESID 144 (S): H 7.812 7.812 8.226 -0.414 RESID 145 (R): N 116.527 116.527 119.498 -2.971 RESID 145 (R): HA 3.826 3.826 4.426 -0.600 RESID 145 (R): CA 58.300 58.300 56.191 2.109 RESID 145 (R): CB 28.200 28.200 31.706 -3.506 RESID 145 (R): H 7.836 7.836 7.783 0.053 RESID 146 (E): N 119.889 119.889 116.861 3.028 RESID 146 (E): HA 4.269 4.269 4.343 -0.074 RESID 146 (E): CA 56.930 56.930 57.216 -0.286 RESID 146 (E): CB 31.638 31.638 31.497 0.141 RESID 146 (E): H 7.675 7.675 8.515 -0.840 RESID 147 (E): N 124.286 124.286 118.775 5.511 RESID 147 (E): HA 5.319 5.319 4.795 0.524 RESID 147 (E): CA 54.935 54.935 55.410 -0.475 RESID 147 (E): CB 33.740 33.740 33.399 0.341 RESID 147 (E): H 8.602 8.602 8.052 0.550 RESID 148 (V): N 120.587 120.587 121.329 -0.742 RESID 148 (V): HA 4.534 4.534 4.407 0.127 RESID 148 (V): CA 59.660 59.660 59.617 0.043 RESID 148 (V): CB 35.690 35.690 36.039 -0.349 RESID 148 (V): H 8.536 8.536 8.030 0.506 RESID 149 (D): N 125.031 125.031 125.775 -0.744 RESID 149 (D): HA 5.154 5.154 5.086 0.068 RESID 149 (D): CA 53.913 53.913 53.845 0.068 RESID 149 (D): CB 40.781 40.781 41.864 -1.083 RESID 149 (D): H 8.411 8.411 8.283 0.128 RESID 150 (V): N 123.264 123.264 120.513 2.751 RESID 150 (V): HA 4.400 4.400 4.685 -0.285 RESID 150 (V): CA 59.640 59.640 59.090 0.550 RESID 150 (V): CB 35.025 35.025 35.676 -0.651 RESID 150 (V): H 9.061 9.061 8.717 0.344 RESID 151 (R): N 125.112 125.112 120.939 4.173 RESID 151 (R): HA 4.408 4.408 4.551 -0.143 RESID 151 (R): CA 57.110 57.110 55.087 2.023 RESID 151 (R): CB 29.890 29.890 30.167 -0.277 RESID 151 (R): H 9.048 9.048 8.720 0.328 RESID 152 (R): N 124.828 124.828 119.319 5.509 RESID 152 (R): HA 3.666 3.666 3.778 -0.112 RESID 152 (R): CA 60.030 60.030 60.150 -0.120 RESID 152 (R): CB 30.010 30.010 28.802 1.208 RESID 152 (R): H 8.582 8.582 8.878 -0.296 RESID 153 (E): N 116.730 116.730 118.471 -1.741 RESID 153 (E): HA 4.200 4.200 4.114 0.086 RESID 153 (E): CA 58.970 58.970 59.540 -0.570 RESID 153 (E): CB 28.580 28.580 29.516 -0.936 RESID 153 (E): H 9.924 9.924 8.524 1.400 RESID 154 (D): N 119.318 119.318 119.773 -0.455 RESID 154 (D): HA 5.018 5.018 4.441 0.577 RESID 154 (D): CA 54.392 54.392 56.882 -2.490 RESID 154 (D): CB 42.290 42.290 40.569 1.721 RESID 154 (D): H 7.758 7.758 8.639 -0.881 RESID 155 (L): N 121.863 121.863 120.114 1.749 RESID 155 (L): HA 3.815 3.815 4.150 -0.335 RESID 155 (L): CA 59.170 59.170 57.804 1.366 RESID 155 (L): CB 42.628 42.628 42.118 0.510 RESID 155 (L): H 7.315 7.315 7.637 -0.322 RESID 156 (V): N 118.555 118.555 116.491 2.064 RESID 156 (V): HA 3.255 3.255 3.733 -0.478 RESID 156 (V): CA 67.660 67.660 65.823 1.837 RESID 156 (V): CB 31.230 31.230 31.173 0.057 RESID 156 (V): H 8.490 8.490 7.615 0.875 RESID 157 (E): N 118.568 118.568 120.215 -1.647 RESID 157 (E): HA 3.910 3.910 3.963 -0.053 RESID 157 (E): CA 59.420 59.420 59.721 -0.301 RESID 157 (E): H 8.138 8.138 8.662 -0.524 RESID 158 (E): N 118.484 118.484 120.179 -1.695 RESID 158 (E): HA 4.140 4.140 4.097 0.043 RESID 158 (E): CA 57.290 57.290 59.291 -2.001 RESID 158 (E): CB 29.474 29.474 29.373 0.101 RESID 158 (E): H 8.138 8.138 7.580 0.558 RESID 159 (I): N 119.508 119.508 120.183 -0.675 RESID 159 (I): HA 3.428 3.428 3.578 -0.150 RESID 159 (I): CA 65.890 65.890 65.853 0.037 RESID 159 (I): CB 30.000 30.000 37.838 -7.838 RESID 159 (I): H 8.482 8.482 7.759 0.723 RESID 160 (K): N 121.513 121.513 118.967 2.546 RESID 160 (K): HA 3.778 3.778 3.977 -0.199 RESID 160 (K): CA 60.850 60.850 58.645 2.204 RESID 160 (K): CB 32.250 32.250 32.034 0.216 RESID 160 (K): H 8.424 8.424 7.752 0.672 RESID 161 (R): N 118.966 118.966 117.584 1.382 RESID 161 (R): HA 4.069 4.069 4.063 0.006 RESID 161 (R): CA 59.330 59.330 58.169 1.161 RESID 161 (R): CB 30.892 30.892 29.785 1.107 RESID 161 (R): H 8.248 8.248 7.705 0.543 RESID 162 (R): N 117.033 117.033 118.206 -1.173 RESID 162 (R): HA 4.242 4.242 4.195 0.047 RESID 162 (R): CA 58.058 58.058 58.220 -0.162 RESID 162 (R): CB 31.790 31.790 30.779 1.011 RESID 162 (R): H 7.811 7.811 7.890 -0.079 RESID 163 (T): N 108.588 108.588 110.247 -1.659 RESID 163 (T): HA 4.549 4.549 4.032 0.517 RESID 163 (T): CA 61.820 61.820 63.710 -1.890 RESID 163 (T): CB 70.020 70.020 68.112 1.907 RESID 163 (T): H 7.831 7.831 8.212 -0.381 RESID 164 (G): N 110.640 110.640 108.165 2.475 RESID 164 (G): CA 45.713 45.713 44.723 0.990 RESID 164 (G): H 7.847 7.847 7.908 -0.061 RESID 165 (Q): N 120.993 120.993 121.150 -0.157 RESID 165 (Q): HA 3.942 3.942 4.763 -0.821 RESID 165 (Q): CA 56.077 56.077 53.358 2.719 RESID 165 (Q): CB 29.569 29.569 29.704 -0.136 RESID 165 (Q): H 8.141 8.141 8.554 -0.413 RESID 167 (L): N 122.540 122.540 122.525 0.015 RESID 167 (L): H 8.370 8.370 8.253 0.117 RESID 168 (S): N 116.635 116.635 114.733 1.902 RESID 168 (S): H 8.269 8.269 8.334 -0.065 RESID 169 (I): N 122.767 122.767 123.320 -0.553 RESID 169 (I): H 8.165 8.165 7.744 0.421 N HA C CA CB H RESID 3 (R): 1.323 0.035 ----- 0.123 0.090 -0.221 RESID 4 (A): 0.529 0.214 ----- -0.423 -0.271 -0.091 RESID 5 (A): 0.787 0.143 ----- 0.215 0.323 -0.040 RESID 6 (L): 1.340 0.268 ----- -0.157 1.192 0.082 RESID 7 (E): 0.841 -0.035 ----- 0.272 0.129 0.154 RESID 8 (E): -0.117 0.138 ----- -0.047 0.056 -0.017 RESID 9 (L): 0.657 0.165 ----- -0.274 -0.244 -0.437 RESID 10 (V): 1.847 -0.023 ----- 1.124 1.508 0.801 RESID 11 (K): 2.536 0.063 ----- -0.295 0.024 0.200 RESID 12 (L): 3.708 0.079 ----- 0.536 0.309 0.680 RESID 13 (Q): 1.994 0.232 ----- -2.587 -1.755 1.278 RESID 14 (G): 1.774 ----- ----- 0.414 ----- -0.091 RESID 15 (E): 1.626 0.102 ----- -0.225 -0.123 -0.047 RESID 16 (R): 2.299 0.045 ----- -0.225 -0.852 0.438 RESID 17 (V): 0.445 -0.153 ----- 0.507 0.760 -0.315 RESID 18 (R): -0.286 -0.065 ----- 0.011 0.276 -0.015 RESID 19 (G): 1.208 ----- ----- 0.936 ----- 0.390 RESID 20 (L): -0.627 -0.074 ----- 0.518 0.466 -0.008 RESID 21 (K): -0.873 -0.222 ----- 0.703 0.207 -0.239 RESID 22 (Q): 2.717 -0.102 ----- 0.167 -0.332 0.375 RESID 23 (Q): -1.046 -0.016 ----- -1.730 -0.240 0.132 RESID 24 (K): 0.197 -0.518 ----- 1.742 -4.199 0.123 RESID 25 (A): -2.731 0.223 ----- -1.880 3.730 0.060 RESID 26 (S): -0.353 0.019 ----- 0.089 1.786 -0.184 RESID 27 (A): 5.776 0.088 ----- 0.216 -0.143 0.659 RESID 28 (E): -0.472 -0.057 ----- 0.463 -0.404 0.625 RESID 29 (L): 2.358 0.150 ----- -0.288 -0.053 -0.603 RESID 30 (I): -0.697 -0.261 ----- 2.281 1.219 -1.006 RESID 31 (E): -2.132 -0.092 ----- 0.248 0.040 0.198 RESID 32 (E): 0.957 0.077 ----- -0.061 0.087 -0.212 RESID 33 (E): 0.769 0.074 ----- -1.175 -1.667 -0.374 RESID 34 (V): 8.510 -0.147 ----- 0.648 0.991 0.953 RESID 35 (A): 0.059 0.048 ----- 0.370 -1.341 0.237 RESID 36 (K): -0.182 -0.087 ----- 0.983 0.516 -0.174 RESID 37 (L): -1.357 -0.185 ----- 1.287 0.410 -0.389 RESID 38 (L): -1.533 0.053 ----- 0.019 -0.185 0.717 RESID 39 (K): 2.059 0.137 ----- 0.144 0.618 0.215 RESID 40 (L): 0.394 0.160 ----- -0.163 1.405 0.002 RESID 41 (K): -1.116 -0.021 ----- 0.134 0.512 0.672 RESID 42 (A): 0.630 0.126 ----- -0.366 -0.288 0.244 RESID 43 (Q): -1.210 0.087 ----- -1.162 0.917 0.118 RESID 44 (L): 1.629 0.182 ----- -0.688 -0.248 -0.145 RESID 45 (G): 3.500 ----- ----- 0.072 ----- 0.049 RESID 46 (P): ----- 0.211 ----- 0.367 0.284 ----- RESID 47 (D): -1.753 0.248 ----- -0.346 -0.703 0.105 RESID 48 (E): -0.061 -0.027 ----- -0.284 0.311 -0.157 RESID 49 (S): 1.851 0.027 ----- -1.368 -0.196 0.440 RESID 50 (K): -0.509 0.117 ----- -0.278 -1.876 0.058 RESID 51 (Q): 0.580 -0.235 ----- 0.698 0.835 -0.040 RESID 52 (K): 1.763 0.091 ----- -1.231 0.341 -0.359 RESID 53 (F): 1.764 -0.026 ----- 0.471 1.247 0.142 RESID 54 (V): 3.904 0.116 ----- -2.250 1.349 -0.201 RESID 55 (L): 8.820 -0.334 ----- 1.045 -2.461 0.746 RESID 56 (K): 3.707 0.188 ----- -1.443 1.683 -0.020 RESID 57 (T): -2.112 -0.245 ----- -1.292 0.991 -0.219 RESID 59 (K): -2.009 -0.270 ----- 0.574 -1.112 -0.180 RESID 60 (A): -1.387 -0.061 ----- 0.476 -0.674 -0.341 RESID 61 (L): 3.167 0.012 ----- 0.418 0.623 0.257 RESID 62 (E): -2.129 -0.034 ----- 0.653 -0.260 -0.501 RESID 64 (K): 0.368 -0.191 ----- 0.247 -3.808 -0.200 RESID 65 (I): 1.842 -0.215 ----- 0.313 -0.919 -0.206 RESID 66 (R): 1.449 -0.205 ----- 1.612 -1.136 0.165 RESID 67 (T): 3.328 0.365 ----- -1.255 0.929 -0.325 RESID 68 (T): 5.374 0.212 ----- -1.436 0.435 -0.093 RESID 69 (E): 2.807 -0.111 ----- -0.014 -0.186 0.041 RESID 70 (T): 7.323 -0.842 ----- 2.710 -1.554 0.928 RESID 71 (Q): -2.188 -0.340 ----- 0.344 1.178 -0.277 RESID 72 (V): 3.195 -0.291 ----- -0.089 0.259 -0.343 RESID 73 (L): 9.161 0.380 ----- -0.754 -0.386 0.230 RESID 74 (V): 4.936 0.226 ----- 0.612 1.051 -0.055 RESID 75 (A): 1.467 0.007 ----- 0.128 0.959 0.503 RESID 76 (S): -3.920 0.284 ----- -0.305 -0.057 -0.346 RESID 77 (A): -2.468 -0.023 ----- 1.133 1.734 0.436 RESID 78 (Q): -3.043 -0.116 ----- 2.184 -1.022 0.593 RESID 81 (L): ----- -0.116 ----- -8.353 -1.616 ----- RESID 82 (L): ----- 0.418 ----- ----- ----- ----- RESID 83 (E): ----- -0.148 ----- ----- ----- ----- RESID 85 (R): 0.002 -0.160 ----- 1.423 2.470 -0.072 RESID 86 (L): 0.007 -0.182 ----- -0.177 -0.301 0.539 RESID 87 (K): 1.294 0.109 ----- -0.289 0.684 0.208 RESID 88 (L): -0.694 0.160 ----- -0.289 -0.003 -0.813 RESID 89 (V): 0.159 -0.262 ----- 0.934 0.353 -0.091 RESID 90 (S): -1.328 0.073 ----- -0.034 -0.219 -0.520 RESID 91 (E): ----- -0.076 ----- -0.105 0.461 ----- RESID 92 (L): -0.767 -0.091 ----- 0.166 -1.393 -0.061 RESID 93 (Q): 1.484 -0.125 ----- 0.791 -1.217 0.645 RESID 94 (D): 3.155 -0.137 ----- 0.744 -1.197 0.248 RESID 95 (A): 0.679 0.042 ----- -1.798 0.504 -0.627 RESID 96 (G): 1.464 ----- ----- 0.387 ----- 0.202 RESID 97 (I): 5.769 -0.178 ----- -0.377 -3.298 -0.348 RESID 98 (K): 3.136 0.324 ----- -1.920 -1.221 -0.167 RESID 99 (A): 2.983 0.474 ----- -0.848 3.057 -0.543 RESID 100 (E): -4.209 0.213 ----- -0.453 3.399 -0.270 RESID 101 (L): -1.147 -0.138 ----- 0.300 0.541 -0.194 RESID 102 (L): -5.611 -0.096 ----- 4.104 -2.141 0.820 RESID 103 (Y): 3.180 0.468 ----- -1.881 3.575 -0.831 RESID 104 (K): -1.005 0.048 ----- -0.434 0.908 0.209 RESID 110 (L): ----- 0.104 ----- ----- ----- ----- RESID 112 (Q): ----- -0.271 ----- ----- ----- ----- RESID 113 (L): -1.238 -0.141 ----- -0.061 -0.720 -0.658 RESID 114 (Q): 2.133 0.017 ----- -0.115 -0.492 0.073 RESID 115 (Y): -1.218 -0.026 ----- 0.796 -0.356 -0.128 RESID 116 (C): -2.514 0.136 ----- 1.122 -0.602 -0.552 RESID 117 (E): 0.575 -0.227 ----- -0.188 0.098 -0.027 RESID 118 (E): 1.580 -0.262 ----- 0.870 -0.117 -0.165 RESID 119 (A): -1.207 -0.090 ----- -0.944 -0.936 0.340 RESID 120 (G): 2.142 ----- ----- 2.307 ----- 0.057 RESID 121 (I): 13.176 -0.437 ----- 0.927 3.423 -0.335 RESID 123 (L): 4.756 0.331 ----- 0.349 0.448 -0.707 RESID 124 (V): 1.186 0.350 ----- -0.981 -1.325 0.464 RESID 125 (A): 5.570 -0.045 ----- -0.767 -2.418 0.016 RESID 126 (I): 1.830 -0.099 ----- 1.787 3.992 0.747 RESID 127 (I): ----- 0.716 ----- -4.269 2.463 ----- RESID 129 (E): -3.026 0.196 ----- 0.337 0.683 0.182 RESID 130 (Q): 2.745 -0.176 ----- -0.853 -0.053 0.480 RESID 131 (E): 0.778 -0.144 ----- 2.296 -1.475 0.635 RESID 132 (L): -2.666 0.301 ----- -1.917 -0.059 -0.301 RESID 133 (K): 2.548 -0.073 ----- 0.817 -0.189 -0.077 RESID 134 (D): 1.716 0.044 ----- -0.304 -0.347 0.041 RESID 135 (G): 3.466 ----- ----- 1.284 ----- -0.160 RESID 136 (V): -0.310 0.827 ----- -1.122 2.162 0.540 RESID 137 (I): 2.055 -0.375 ----- -1.670 1.202 0.929 RESID 138 (K): 4.163 -0.033 ----- 0.829 -2.708 -0.527 RESID 139 (L): 2.367 0.357 ----- -0.267 1.049 1.006 RESID 140 (R): 1.133 0.783 ----- -2.213 -2.489 0.620 RESID 142 (V): 7.225 -0.172 ----- 0.680 2.040 0.374 RESID 143 (T): -1.418 0.009 ----- 4.998 1.313 0.478 RESID 144 (S): 0.175 0.120 ----- -2.293 0.853 -0.414 RESID 145 (R): -2.971 -0.600 ----- 2.109 -3.506 0.053 RESID 146 (E): 3.028 -0.074 ----- -0.286 0.141 -0.840 RESID 147 (E): 5.511 0.524 ----- -0.475 0.341 0.550 RESID 148 (V): -0.742 0.127 ----- 0.043 -0.349 0.506 RESID 149 (D): -0.744 0.068 ----- 0.068 -1.083 0.128 RESID 150 (V): 2.751 -0.285 ----- 0.550 -0.651 0.344 RESID 151 (R): 4.173 -0.143 ----- 2.023 -0.277 0.328 RESID 152 (R): 5.509 -0.112 ----- -0.120 1.208 -0.296 RESID 153 (E): -1.741 0.086 ----- -0.570 -0.936 1.400 RESID 154 (D): -0.455 0.577 ----- -2.490 1.721 -0.881 RESID 155 (L): 1.749 -0.335 ----- 1.366 0.510 -0.322 RESID 156 (V): 2.064 -0.478 ----- 1.837 0.057 0.875 RESID 157 (E): -1.647 -0.053 ----- -0.301 ----- -0.524 RESID 158 (E): -1.695 0.043 ----- -2.001 0.101 0.558 RESID 159 (I): -0.675 -0.150 ----- 0.037 -7.838 0.723 RESID 160 (K): 2.546 -0.199 ----- 2.204 0.216 0.672 RESID 161 (R): 1.382 0.006 ----- 1.161 1.107 0.543 RESID 162 (R): -1.173 0.047 ----- -0.162 1.011 -0.079 RESID 163 (T): -1.659 0.517 ----- -1.890 1.907 -0.381 RESID 164 (G): 2.475 ----- ----- 0.990 ----- -0.061 RESID 165 (Q): -0.157 -0.821 ----- 2.719 -0.136 -0.413 RESID 167 (L): 0.015 ----- ----- ----- ----- 0.117 RESID 168 (S): 1.902 ----- ----- ----- ----- -0.065 RESID 169 (I): -0.553 ----- ----- ----- ----- 0.421 DATA CS_STAT_INFO N RMS: 2.968 ppm Count: 145 Average Difference: -1.098 +/- 2.768 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 157 Average Difference: 0.002 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.449 ppm Count: 146 Average Difference: -0.046 +/- 1.453 ppm DATA CS_STAT_INFO CB RMS: 1.550 ppm Count: 138 Average Difference: -0.033 +/- 1.555 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 145 Average Difference: -0.070 +/- 0.454 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.329 120.329 122.506 -2.177 RESID 2 (E): HA 4.142 4.142 4.443 -0.301 RESID 2 (E): CA 59.070 59.070 57.176 1.894 RESID 2 (E): CB 29.500 29.500 30.190 -0.690 RESID 2 (E): H 8.498 8.498 8.622 -0.124 RESID 3 (R): N 121.547 121.547 120.529 1.018 RESID 3 (R): HA 4.024 4.024 4.132 -0.108 RESID 3 (R): CA 59.240 59.240 58.911 0.329 RESID 3 (R): CB 29.950 29.950 30.003 -0.053 RESID 3 (R): H 8.238 8.238 8.486 -0.248 RESID 4 (A): N 121.449 121.449 121.744 -0.295 RESID 4 (A): HA 4.203 4.203 4.150 0.053 RESID 4 (A): CA 55.039 55.039 54.763 0.276 RESID 4 (A): CB 17.910 17.910 17.996 -0.086 RESID 4 (A): H 8.068 8.068 8.456 -0.388 RESID 5 (A): N 121.000 121.000 121.572 -0.572 RESID 5 (A): HA 4.218 4.218 4.183 0.035 RESID 5 (A): CA 54.743 54.743 54.782 -0.039 RESID 5 (A): CB 18.410 18.410 18.226 0.184 RESID 5 (A): H 7.831 7.831 8.152 -0.321 RESID 6 (L): N 121.402 121.402 117.546 3.856 RESID 6 (L): HA 4.161 4.161 3.976 0.185 RESID 6 (L): CA 57.950 57.950 58.327 -0.377 RESID 6 (L): CB 42.041 42.041 41.334 0.707 RESID 6 (L): H 7.919 7.919 7.809 0.110 RESID 7 (E): N 119.203 119.203 120.583 -1.380 RESID 7 (E): HA 3.858 3.858 3.854 0.004 RESID 7 (E): CA 60.230 60.230 60.593 -0.363 RESID 7 (E): CB 29.540 29.540 29.770 -0.230 RESID 7 (E): H 8.706 8.706 8.606 0.100 RESID 8 (E): N 120.194 120.194 118.434 1.760 RESID 8 (E): HA 4.195 4.195 4.065 0.130 RESID 8 (E): CA 59.170 59.170 58.866 0.304 RESID 8 (E): CB 29.460 29.460 29.123 0.337 RESID 8 (E): H 7.761 7.761 7.941 -0.180 RESID 9 (L): N 120.526 120.526 121.340 -0.814 RESID 9 (L): HA 4.164 4.164 4.080 0.084 RESID 9 (L): CA 58.120 58.120 57.860 0.260 RESID 9 (L): CB 41.788 41.788 41.866 -0.078 RESID 9 (L): H 7.913 7.913 7.602 0.311 RESID 10 (V): N 120.804 120.804 120.176 0.628 RESID 10 (V): HA 3.457 3.457 3.493 -0.036 RESID 10 (V): CA 67.030 67.030 66.399 0.631 RESID 10 (V): CB 32.047 32.047 30.871 1.176 RESID 10 (V): H 8.570 8.570 8.505 0.065 RESID 11 (K): N 123.175 123.175 120.170 3.005 RESID 11 (K): HA 4.044 4.044 3.972 0.072 RESID 11 (K): CA 59.870 59.870 59.928 -0.059 RESID 11 (K): CB 32.392 32.392 32.155 0.237 RESID 11 (K): H 7.909 7.909 7.608 0.301 RESID 12 (L): N 120.772 120.772 118.284 2.488 RESID 12 (L): HA 4.106 4.106 4.157 -0.051 RESID 12 (L): CA 57.920 57.920 57.139 0.781 RESID 12 (L): CB 41.837 41.837 41.675 0.162 RESID 12 (L): H 8.436 8.436 7.923 0.513 RESID 13 (Q): N 121.677 121.677 119.900 1.777 RESID 13 (Q): HA 4.334 4.334 4.035 0.299 RESID 13 (Q): CA 57.400 57.400 59.320 -1.920 RESID 13 (Q): CB 26.520 26.520 28.220 -1.700 RESID 13 (Q): H 8.710 8.710 8.165 0.545 RESID 14 (G): N 109.543 109.543 107.906 1.637 RESID 14 (G): CA 47.563 47.563 47.106 0.457 RESID 14 (G): H 8.714 8.714 8.684 0.030 RESID 15 (E): N 123.144 123.144 121.845 1.299 RESID 15 (E): HA 4.148 4.148 3.978 0.170 RESID 15 (E): CA 58.970 58.970 59.540 -0.570 RESID 15 (E): CB 29.460 29.460 29.574 -0.114 RESID 15 (E): H 7.913 7.913 7.914 -0.001 RESID 16 (R): N 123.135 123.135 119.918 3.217 RESID 16 (R): HA 4.138 4.138 4.037 0.101 RESID 16 (R): CA 58.970 58.970 59.463 -0.493 RESID 16 (R): CB 29.400 29.400 30.357 -0.957 RESID 16 (R): H 8.104 8.104 7.743 0.361 RESID 17 (V): N 119.501 119.501 120.249 -0.748 RESID 17 (V): HA 3.413 3.413 3.698 -0.285 RESID 17 (V): CA 67.450 67.450 67.081 0.369 RESID 17 (V): CB 32.058 32.058 31.552 0.506 RESID 17 (V): H 8.192 8.192 8.518 -0.326 RESID 18 (R): N 119.372 119.372 119.338 0.034 RESID 18 (R): HA 3.934 3.934 3.967 -0.033 RESID 18 (R): CA 60.060 60.060 59.794 0.266 RESID 18 (R): CB 30.272 30.272 29.852 0.420 RESID 18 (R): H 7.980 7.980 8.409 -0.429 RESID 19 (G): N 107.241 107.241 107.936 -0.695 RESID 19 (G): CA 47.362 47.362 47.099 0.263 RESID 19 (G): H 8.362 8.362 7.876 0.486 RESID 20 (L): N 122.627 122.627 119.772 2.855 RESID 20 (L): HA 4.049 4.049 4.332 -0.283 RESID 20 (L): CA 57.890 57.890 57.560 0.330 RESID 20 (L): CB 42.420 42.420 41.616 0.804 RESID 20 (L): H 8.049 8.049 7.833 0.216 RESID 21 (K): N 118.255 118.255 120.203 -1.948 RESID 21 (K): HA 4.058 4.058 3.804 0.254 RESID 21 (K): CA 60.010 60.010 59.844 0.166 RESID 21 (K): CB 32.594 32.594 32.132 0.463 RESID 21 (K): H 8.123 8.123 8.627 -0.504 RESID 22 (Q): N 121.183 121.183 116.734 4.449 RESID 22 (Q): HA 4.087 4.087 4.171 -0.084 RESID 22 (Q): CA 58.760 58.760 58.234 0.526 RESID 22 (Q): CB 28.600 28.600 29.112 -0.512 RESID 22 (Q): H 8.234 8.234 7.590 0.644 RESID 23 (Q): N 116.219 116.219 117.992 -1.773 RESID 23 (Q): HA 4.263 4.263 4.256 0.007 RESID 23 (Q): CA 55.678 55.678 57.373 -1.695 RESID 23 (Q): CB 29.270 29.270 29.645 -0.375 RESID 23 (Q): H 7.820 7.820 7.887 -0.067 RESID 24 (K): N 117.349 117.349 116.265 1.084 RESID 24 (K): HA 3.912 3.912 4.485 -0.573 RESID 24 (K): CA 57.030 57.030 55.693 1.337 RESID 24 (K): CB 28.850 28.850 33.694 -4.844 RESID 24 (K): H 7.884 7.884 8.095 -0.211 RESID 25 (A): N 119.909 119.909 121.953 -2.044 RESID 25 (A): HA 4.279 4.279 4.045 0.234 RESID 25 (A): CA 52.020 52.020 53.335 -1.315 RESID 25 (A): CB 21.320 21.320 16.866 4.454 RESID 25 (A): H 7.620 7.620 7.870 -0.250 RESID 26 (S): N 113.188 113.188 114.631 -1.443 RESID 26 (S): HA 4.244 4.244 4.079 0.165 RESID 26 (S): CA 58.390 58.390 60.678 -2.288 RESID 26 (S): CB 63.830 63.830 63.761 0.069 RESID 26 (S): H 8.228 8.228 8.077 0.151 RESID 27 (A): N 127.550 127.550 121.719 5.831 RESID 27 (A): HA 3.984 3.984 3.939 0.045 RESID 27 (A): CA 55.582 55.582 53.984 1.598 RESID 27 (A): CB 18.770 18.770 17.007 1.763 RESID 27 (A): H 8.769 8.769 8.071 0.698 RESID 28 (E): N 117.317 117.317 119.878 -2.561 RESID 28 (E): HA 4.074 4.074 4.159 -0.085 RESID 28 (E): CA 59.700 59.700 59.128 0.572 RESID 28 (E): CB 29.080 29.080 29.619 -0.539 RESID 28 (E): H 8.830 8.830 8.105 0.725 RESID 29 (L): N 122.971 122.971 116.953 6.018 RESID 29 (L): HA 4.311 4.311 4.337 -0.026 RESID 29 (L): CA 57.570 57.570 57.657 -0.087 RESID 29 (L): CB 41.605 41.605 41.214 0.391 RESID 29 (L): H 7.401 7.401 7.855 -0.454 RESID 30 (I): N 118.784 118.784 120.353 -1.569 RESID 30 (I): HA 3.397 3.397 3.590 -0.193 RESID 30 (I): CA 66.310 66.310 65.402 0.908 RESID 30 (I): CB 37.823 37.823 37.465 0.358 RESID 30 (I): H 8.019 8.019 7.919 0.100 RESID 31 (E): N 118.215 118.215 118.690 -0.475 RESID 31 (E): HA 3.968 3.968 4.069 -0.101 RESID 31 (E): CA 59.840 59.840 59.423 0.417 RESID 31 (E): CB 29.440 29.440 29.159 0.281 RESID 31 (E): H 8.367 8.367 8.249 0.118 RESID 32 (E): N 120.284 120.284 119.726 0.558 RESID 32 (E): HA 4.154 4.154 4.056 0.098 RESID 32 (E): CA 59.380 59.380 59.592 -0.212 RESID 32 (E): CB 29.840 29.840 29.469 0.371 RESID 32 (E): H 7.667 7.667 7.891 -0.224 RESID 33 (E): N 120.010 120.010 119.359 0.651 RESID 33 (E): HA 4.218 4.218 4.055 0.163 RESID 33 (E): CA 58.380 58.380 59.123 -0.743 RESID 33 (E): CB 28.180 28.180 29.513 -1.333 RESID 33 (E): H 8.156 8.156 8.358 -0.202 RESID 34 (V): N 125.322 125.322 120.259 5.063 RESID 34 (V): HA 3.642 3.642 3.673 -0.031 RESID 34 (V): CA 66.850 66.850 66.258 0.592 RESID 34 (V): CB 31.840 31.840 31.307 0.533 RESID 34 (V): H 9.243 9.243 7.653 1.590 RESID 35 (A): N 123.214 123.214 121.845 1.369 RESID 35 (A): HA 4.098 4.098 3.998 0.100 RESID 35 (A): CA 55.742 55.742 55.435 0.307 RESID 35 (A): CB 17.250 17.250 18.311 -1.061 RESID 35 (A): H 8.160 8.160 7.994 0.166 RESID 36 (K): N 117.979 117.979 119.422 -1.443 RESID 36 (K): HA 3.995 3.995 3.976 0.019 RESID 36 (K): CA 59.800 59.800 59.609 0.191 RESID 36 (K): CB 32.862 32.862 32.300 0.562 RESID 36 (K): H 7.607 7.607 7.954 -0.347 RESID 37 (L): N 120.957 120.957 120.631 0.326 RESID 37 (L): HA 4.003 4.003 4.041 -0.038 RESID 37 (L): CA 58.510 58.510 57.874 0.635 RESID 37 (L): CB 42.030 42.030 42.011 0.019 RESID 37 (L): H 7.762 7.762 8.224 -0.462 RESID 38 (L): N 118.910 118.910 119.987 -1.077 RESID 38 (L): HA 3.976 3.976 3.897 0.079 RESID 38 (L): CA 58.270 58.270 58.403 -0.133 RESID 38 (L): CB 40.958 40.958 41.205 -0.247 RESID 38 (L): H 8.636 8.636 7.735 0.901 RESID 39 (K): N 120.804 120.804 118.986 1.818 RESID 39 (K): HA 4.080 4.080 4.018 0.062 RESID 39 (K): CA 59.451 59.451 59.251 0.200 RESID 39 (K): CB 32.658 32.658 32.224 0.434 RESID 39 (K): H 7.864 7.864 7.751 0.113 RESID 40 (L): N 120.940 120.940 121.304 -0.364 RESID 40 (L): HA 4.110 4.110 4.285 -0.175 RESID 40 (L): CA 57.940 57.940 58.298 -0.358 RESID 40 (L): CB 43.086 43.086 41.813 1.273 RESID 40 (L): H 7.831 7.831 8.328 -0.497 RESID 41 (K): N 117.563 117.563 118.850 -1.287 RESID 41 (K): HA 3.850 3.850 3.942 -0.092 RESID 41 (K): CA 60.080 60.080 59.518 0.562 RESID 41 (K): CB 32.503 32.503 31.868 0.635 RESID 41 (K): H 8.493 8.493 8.356 0.137 RESID 42 (A): N 121.396 121.396 121.299 0.097 RESID 42 (A): HA 4.189 4.189 4.102 0.087 RESID 42 (A): CA 54.280 54.280 54.534 -0.254 RESID 42 (A): CB 17.900 17.900 17.949 -0.049 RESID 42 (A): H 7.918 7.918 7.672 0.246 RESID 43 (Q): N 116.883 116.883 118.646 -1.763 RESID 43 (Q): HA 4.136 4.136 4.042 0.094 RESID 43 (Q): CA 57.410 57.410 58.354 -0.944 RESID 43 (Q): CB 29.580 29.580 28.809 0.771 RESID 43 (Q): H 7.591 7.591 7.795 -0.204 RESID 44 (L): N 119.828 119.828 117.487 2.341 RESID 44 (L): HA 4.208 4.208 4.064 0.144 RESID 44 (L): CA 56.077 56.077 56.304 -0.227 RESID 44 (L): CB 42.427 42.427 42.314 0.113 RESID 44 (L): H 7.574 7.574 7.684 -0.110 RESID 45 (G): N 106.906 106.906 106.420 0.486 RESID 45 (G): CA 44.524 44.524 44.691 -0.167 RESID 45 (G): H 7.687 7.687 7.573 0.114 RESID 46 (P): HA 4.447 4.447 4.439 0.008 RESID 46 (P): CA 63.110 63.110 62.817 0.293 RESID 46 (P): CB 32.430 32.430 30.065 2.365 RESID 47 (D): N 121.060 121.060 120.582 0.478 RESID 47 (D): HA 4.578 4.578 4.660 -0.082 RESID 47 (D): CA 54.482 54.482 54.054 0.428 RESID 47 (D): CB 41.003 41.003 42.848 -1.845 RESID 47 (D): H 8.446 8.446 7.945 0.501 RESID 48 (E): N 123.347 123.347 121.378 1.969 RESID 48 (E): HA 4.244 4.244 4.226 0.018 RESID 48 (E): CA 56.930 56.930 57.474 -0.544 RESID 48 (E): CB 30.547 30.547 30.273 0.275 RESID 48 (E): H 8.577 8.577 8.736 -0.159 RESID 49 (S): N 116.751 116.751 115.607 1.144 RESID 49 (S): HA 4.349 4.349 4.312 0.037 RESID 49 (S): CA 59.380 59.380 60.120 -0.740 RESID 49 (S): CB 63.460 63.460 63.531 -0.071 RESID 49 (S): H 8.399 8.399 7.876 0.523 RESID 50 (K): N 121.935 121.935 121.527 0.408 RESID 50 (K): HA 4.441 4.441 4.194 0.247 RESID 50 (K): CA 56.520 56.520 57.320 -0.800 RESID 50 (K): CB 30.455 30.455 33.079 -2.624 RESID 50 (K): H 8.058 8.058 7.780 0.278 RESID 51 (Q): N 122.155 122.155 120.577 1.578 RESID 51 (Q): HA 4.203 4.203 4.498 -0.295 RESID 51 (Q): CA 57.209 57.209 55.750 1.459 RESID 51 (Q): CB 30.788 30.788 31.184 -0.396 RESID 51 (Q): H 8.273 8.273 8.392 -0.119 RESID 52 (K): N 122.761 122.761 122.775 -0.014 RESID 52 (K): HA 4.315 4.315 4.487 -0.172 RESID 52 (K): CA 56.480 56.480 56.712 -0.232 RESID 52 (K): CB 32.922 32.922 33.103 -0.181 RESID 52 (K): H 8.251 8.251 8.626 -0.375 RESID 53 (F): N 121.326 121.326 118.823 2.503 RESID 53 (F): HA 4.644 4.644 4.671 -0.027 RESID 53 (F): CA 57.640 57.640 58.325 -0.685 RESID 53 (F): CB 39.588 39.588 40.540 -0.952 RESID 53 (F): H 8.153 8.153 7.922 0.231 RESID 54 (V): N 122.941 122.941 119.834 3.107 RESID 54 (V): HA 4.043 4.043 4.505 -0.462 RESID 54 (V): CA 61.980 61.980 61.819 0.161 RESID 54 (V): CB 33.181 33.181 33.545 -0.364 RESID 54 (V): H 7.960 7.960 7.775 0.185 RESID 55 (L): N 126.751 126.751 123.605 3.146 RESID 55 (L): HA 4.313 4.313 4.813 -0.500 RESID 55 (L): CA 55.060 55.060 54.709 0.351 RESID 55 (L): CB 42.315 42.315 44.781 -2.466 RESID 55 (L): H 8.226 8.226 8.206 0.020 RESID 56 (K): N 123.614 123.614 120.025 3.589 RESID 56 (K): HA 4.372 4.372 4.668 -0.296 RESID 56 (K): CA 55.912 55.912 55.550 0.362 RESID 56 (K): CB 33.191 33.191 34.091 -0.900 RESID 56 (K): H 8.320 8.320 8.461 -0.141 RESID 57 (T): N 115.794 115.794 116.429 -0.635 RESID 57 (T): HA 4.349 4.349 4.496 -0.147 RESID 57 (T): CA 58.960 58.960 60.679 -1.719 RESID 57 (T): CB 70.740 70.740 68.692 2.048 RESID 57 (T): H 7.892 7.892 8.103 -0.211 RESID 59 (K): N 121.755 121.755 117.731 4.024 RESID 59 (K): HA 4.227 4.227 4.379 -0.152 RESID 59 (K): CA 56.520 56.520 56.809 -0.289 RESID 59 (K): CB 33.094 33.094 33.194 -0.100 RESID 59 (K): H 8.300 8.300 8.218 0.082 RESID 60 (A): N 125.263 125.263 122.404 2.859 RESID 60 (A): HA 4.278 4.278 4.406 -0.128 RESID 60 (A): CA 52.864 52.864 52.365 0.499 RESID 60 (A): CB 18.980 18.980 18.562 0.418 RESID 60 (A): H 8.290 8.290 8.077 0.213 RESID 61 (L): N 121.255 121.255 119.657 1.598 RESID 61 (L): HA 4.280 4.280 4.362 -0.082 RESID 61 (L): CA 55.585 55.585 56.083 -0.498 RESID 61 (L): CB 42.245 42.245 42.597 -0.352 RESID 61 (L): H 8.144 8.144 7.610 0.534 RESID 62 (E): N 121.401 121.401 119.677 1.724 RESID 62 (E): HA 4.276 4.276 4.401 -0.125 RESID 62 (E): CA 56.930 56.930 55.413 1.517 RESID 62 (E): CB 30.235 30.235 29.790 0.445 RESID 62 (E): H 8.266 8.266 8.239 0.027 RESID 64 (K): N 120.575 120.575 125.650 -5.075 RESID 64 (K): HA 4.244 4.244 4.222 0.022 RESID 64 (K): CA 56.085 56.085 56.480 -0.395 RESID 64 (K): CB 29.470 29.470 30.497 -1.027 RESID 64 (K): H 8.106 8.106 8.189 -0.083 RESID 65 (I): N 122.492 122.492 120.061 2.431 RESID 65 (I): HA 4.140 4.140 4.499 -0.359 RESID 65 (I): CA 61.180 61.180 59.742 1.438 RESID 65 (I): CB 38.550 38.550 40.038 -1.488 RESID 65 (I): H 8.135 8.135 8.115 0.020 RESID 66 (R): N 125.714 125.714 118.695 7.019 RESID 66 (R): HA 4.468 4.468 3.978 0.490 RESID 66 (R): CA 56.067 56.067 58.450 -2.383 RESID 66 (R): CB 31.026 31.026 29.141 1.885 RESID 66 (R): H 8.402 8.402 8.843 -0.441 RESID 67 (T): N 115.622 115.622 111.086 4.536 RESID 67 (T): HA 4.445 4.445 4.572 -0.127 RESID 67 (T): CA 61.650 61.650 61.187 0.464 RESID 67 (T): CB 69.620 69.620 70.695 -1.075 RESID 67 (T): H 8.281 8.281 8.217 0.064 RESID 68 (T): N 116.774 116.774 114.655 2.119 RESID 68 (T): HA 4.503 4.503 4.386 0.117 RESID 68 (T): CA 61.050 61.050 63.655 -2.605 RESID 68 (T): CB 69.210 69.210 68.993 0.217 RESID 68 (T): H 8.076 8.076 8.399 -0.323 RESID 69 (E): N 124.048 124.048 121.485 2.563 RESID 69 (E): HA 4.376 4.376 4.534 -0.158 RESID 69 (E): CA 56.400 56.400 56.629 -0.229 RESID 69 (E): CB 30.618 30.618 30.294 0.324 RESID 69 (E): H 8.515 8.515 8.595 -0.080 RESID 70 (T): N 118.988 118.988 111.221 7.767 RESID 70 (T): HA 3.741 3.741 4.593 -0.853 RESID 70 (T): CA 64.680 64.680 61.834 2.846 RESID 70 (T): CB 68.770 68.770 70.822 -2.052 RESID 70 (T): H 8.259 8.259 7.252 1.007 RESID 71 (Q): N 125.858 125.858 126.563 -0.705 RESID 71 (Q): HA 4.294 4.294 4.680 -0.386 RESID 71 (Q): CA 57.400 57.400 56.497 0.903 RESID 71 (Q): CB 32.071 32.071 30.715 1.356 RESID 71 (Q): H 8.795 8.795 8.529 0.266 RESID 72 (V): N 113.505 113.505 111.139 2.366 RESID 72 (V): HA 4.898 4.898 5.032 -0.134 RESID 72 (V): CA 58.620 58.620 59.313 -0.693 RESID 72 (V): CB 35.404 35.404 34.992 0.412 RESID 72 (V): H 7.325 7.325 7.518 -0.193 RESID 73 (L): N 128.725 128.725 120.747 7.978 RESID 73 (L): HA 5.092 5.092 5.166 -0.074 RESID 73 (L): CA 52.740 52.740 54.052 -1.312 RESID 73 (L): CB 45.081 45.081 46.310 -1.229 RESID 73 (L): H 8.170 8.170 8.570 -0.400 RESID 74 (V): N 127.634 127.634 123.827 3.807 RESID 74 (V): HA 4.766 4.766 4.366 0.400 RESID 74 (V): CA 62.090 62.090 62.034 0.056 RESID 74 (V): CB 31.690 31.690 32.546 -0.856 RESID 74 (V): H 8.913 8.913 8.023 0.890 RESID 75 (A): N 132.602 132.602 129.662 2.940 RESID 75 (A): HA 4.807 4.807 5.138 -0.331 RESID 75 (A): CA 50.900 50.900 49.293 1.607 RESID 75 (A): CB 23.920 23.920 22.590 1.330 RESID 75 (A): H 9.421 9.421 9.057 0.364 RESID 76 (S): N 111.274 111.274 114.068 -2.794 RESID 76 (S): HA 4.951 4.951 5.209 -0.258 RESID 76 (S): CA 56.940 56.940 56.692 0.248 RESID 76 (S): CB 65.960 65.960 64.828 1.132 RESID 76 (S): H 8.106 8.106 8.325 -0.219 RESID 77 (A): N 125.393 125.393 123.209 2.184 RESID 77 (A): HA 4.461 4.461 4.625 -0.164 RESID 77 (A): CA 52.754 52.754 51.555 1.199 RESID 77 (A): CB 19.740 19.740 20.395 -0.655 RESID 77 (A): H 9.004 9.004 8.394 0.610 RESID 78 (Q): N 116.290 116.290 118.687 -2.397 RESID 78 (Q): HA 4.443 4.443 4.422 0.021 RESID 78 (Q): CA 56.630 56.630 56.282 0.348 RESID 78 (Q): CB 30.553 30.553 31.389 -0.836 RESID 78 (Q): H 7.985 7.985 7.731 0.254 RESID 81 (L): HA 4.563 4.563 4.429 0.134 RESID 81 (L): CA 47.000 47.000 54.868 -7.868 RESID 81 (L): CB 41.021 41.021 42.681 -1.660 RESID 82 (L): HA 4.798 4.798 4.467 0.331 RESID 83 (E): HA 3.906 3.906 4.069 -0.163 RESID 85 (R): N 119.948 119.948 118.113 1.835 RESID 85 (R): HA 3.871 3.871 4.054 -0.183 RESID 85 (R): CA 60.680 60.680 59.225 1.455 RESID 85 (R): CB 31.921 31.921 29.859 2.062 RESID 85 (R): H 8.229 8.229 8.319 -0.090 RESID 86 (L): N 120.227 120.227 119.951 0.276 RESID 86 (L): HA 3.826 3.826 4.160 -0.334 RESID 86 (L): CA 58.190 58.190 57.411 0.779 RESID 86 (L): CB 41.588 41.588 41.010 0.578 RESID 86 (L): H 8.459 8.459 8.047 0.412 RESID 87 (K): N 120.470 120.470 120.166 0.304 RESID 87 (K): HA 4.021 4.021 4.075 -0.054 RESID 87 (K): CA 59.380 59.380 59.142 0.238 RESID 87 (K): CB 32.898 32.898 32.079 0.819 RESID 87 (K): H 7.945 7.945 8.087 -0.142 RESID 88 (L): N 119.799 119.799 121.347 -1.548 RESID 88 (L): HA 4.207 4.207 4.053 0.154 RESID 88 (L): CA 57.680 57.680 58.226 -0.546 RESID 88 (L): CB 41.225 41.225 42.172 -0.947 RESID 88 (L): H 7.547 7.547 7.781 -0.234 RESID 89 (V): N 118.828 118.828 118.613 0.215 RESID 89 (V): HA 3.318 3.318 3.492 -0.174 RESID 89 (V): CA 67.750 67.750 66.561 1.189 RESID 89 (V): CB 31.378 31.378 31.594 -0.216 RESID 89 (V): H 8.347 8.347 7.914 0.433 RESID 90 (S): N 114.835 114.835 116.392 -1.557 RESID 90 (S): HA 4.207 4.207 4.128 0.079 RESID 90 (S): CA 62.000 62.000 62.275 -0.275 RESID 90 (S): CB 62.770 62.770 62.760 0.011 RESID 90 (S): H 7.942 7.942 7.811 0.131 RESID 91 (E): HA 4.043 4.043 4.027 0.016 RESID 91 (E): CA 59.440 59.440 59.792 -0.352 RESID 91 (E): CB 30.234 30.234 29.584 0.650 RESID 92 (L): N 119.720 119.720 120.375 -0.655 RESID 92 (L): HA 3.948 3.948 3.939 0.009 RESID 92 (L): CA 58.120 58.120 59.084 -0.964 RESID 92 (L): CB 40.576 40.576 41.864 -1.288 RESID 92 (L): H 8.379 8.379 8.169 0.210 RESID 93 (Q): N 120.938 120.938 118.830 2.108 RESID 93 (Q): HA 4.553 4.553 4.220 0.333 RESID 93 (Q): CA 59.050 59.050 58.713 0.337 RESID 93 (Q): CB 27.980 27.980 28.695 -0.715 RESID 93 (Q): H 8.751 8.751 8.414 0.337 RESID 94 (D): N 122.442 122.442 118.208 4.234 RESID 94 (D): HA 4.459 4.459 4.553 -0.094 RESID 94 (D): CA 57.100 57.100 56.131 0.969 RESID 94 (D): CB 40.261 40.261 41.144 -0.883 RESID 94 (D): H 8.470 8.470 8.157 0.313 RESID 95 (A): N 120.437 120.437 120.607 -0.170 RESID 95 (A): HA 4.512 4.512 4.442 0.070 RESID 95 (A): CA 51.745 51.745 53.392 -1.647 RESID 95 (A): CB 20.020 20.020 19.759 0.261 RESID 95 (A): H 7.340 7.340 8.118 -0.778 RESID 96 (G): N 106.865 106.865 105.437 1.428 RESID 96 (G): CA 45.290 45.290 44.865 0.425 RESID 96 (G): H 7.987 7.987 8.161 -0.174 RESID 97 (I): N 122.489 122.489 115.890 6.599 RESID 97 (I): HA 4.254 4.254 4.453 -0.199 RESID 97 (I): CA 58.650 58.650 58.184 0.467 RESID 97 (I): CB 37.973 37.973 40.743 -2.770 RESID 97 (I): H 8.062 8.062 8.034 0.028 RESID 98 (K): N 127.459 127.459 124.193 3.266 RESID 98 (K): HA 4.507 4.507 4.167 0.340 RESID 98 (K): CA 55.921 55.921 57.343 -1.422 RESID 98 (K): CB 31.434 31.434 31.696 -0.262 RESID 98 (K): H 8.574 8.574 8.781 -0.207 RESID 99 (A): N 130.423 130.423 129.018 1.405 RESID 99 (A): HA 5.764 5.764 4.856 0.908 RESID 99 (A): CA 49.211 49.211 51.393 -2.182 RESID 99 (A): CB 24.870 24.870 20.326 4.544 RESID 99 (A): H 7.813 7.813 8.152 -0.339 RESID 100 (E): N 118.988 118.988 123.392 -4.404 RESID 100 (E): HA 4.835 4.835 4.741 0.094 RESID 100 (E): CA 54.706 54.706 54.453 0.253 RESID 100 (E): CB 35.921 35.921 33.598 2.323 RESID 100 (E): H 8.226 8.226 8.795 -0.569 RESID 101 (L): N 120.024 120.024 121.655 -1.631 RESID 101 (L): HA 4.714 4.714 4.641 0.073 RESID 101 (L): CA 54.760 54.760 54.040 0.720 RESID 101 (L): CB 44.084 44.084 43.048 1.036 RESID 101 (L): H 8.478 8.478 8.603 -0.125 RESID 102 (L): N 118.623 118.623 123.445 -4.822 RESID 102 (L): HA 4.034 4.034 4.257 -0.223 RESID 102 (L): CA 58.460 58.460 52.762 5.698 RESID 102 (L): CB 41.225 41.225 43.408 -2.183 RESID 102 (L): H 8.763 8.763 7.735 1.028 RESID 103 (Y): N 115.970 115.970 112.288 3.682 RESID 103 (Y): HA 4.582 4.582 4.136 0.446 RESID 103 (Y): CA 55.973 55.973 57.996 -2.023 RESID 103 (Y): CB 38.732 38.732 35.584 3.148 RESID 103 (Y): H 7.378 7.378 7.834 -0.456 RESID 104 (K): N 120.577 120.577 120.136 0.441 RESID 104 (K): HA 4.139 4.139 3.905 0.234 RESID 104 (K): CA 56.480 56.480 57.293 -0.813 RESID 104 (K): CB 32.922 32.922 31.299 1.623 RESID 104 (K): H 7.906 7.906 7.473 0.433 RESID 110 (L): HA 4.029 4.029 4.046 -0.017 RESID 112 (Q): HA 3.999 3.999 3.952 0.047 RESID 113 (L): N 120.147 120.147 119.102 1.045 RESID 113 (L): HA 3.983 3.983 4.136 -0.153 RESID 113 (L): CA 58.420 58.420 56.558 1.862 RESID 113 (L): CB 40.593 40.593 41.872 -1.279 RESID 113 (L): H 8.365 8.365 7.762 0.603 RESID 114 (Q): N 119.995 119.995 120.198 -0.203 RESID 114 (Q): HA 4.037 4.037 4.058 -0.021 RESID 114 (Q): CA 58.970 58.970 59.409 -0.439 RESID 114 (Q): CB 28.190 28.190 28.550 -0.360 RESID 114 (Q): H 8.126 8.126 8.494 -0.368 RESID 115 (Y): N 120.358 120.358 119.665 0.693 RESID 115 (Y): HA 4.295 4.295 4.349 -0.054 RESID 115 (Y): CA 61.030 61.030 62.081 -1.051 RESID 115 (Y): CB 37.769 37.769 38.894 -1.125 RESID 115 (Y): H 7.819 7.819 8.692 -0.873 RESID 116 (C): N 116.264 116.264 118.270 -2.006 RESID 116 (C): HA 3.816 3.816 4.136 -0.320 RESID 116 (C): CA 64.230 64.230 62.613 1.617 RESID 116 (C): CB 27.320 27.320 27.231 0.089 RESID 116 (C): H 7.710 7.710 8.203 -0.493 RESID 117 (E): N 119.526 119.526 119.009 0.517 RESID 117 (E): HA 3.848 3.848 4.047 -0.199 RESID 117 (E): CA 59.150 59.150 59.710 -0.560 RESID 117 (E): CB 29.700 29.700 29.572 0.128 RESID 117 (E): H 7.912 7.912 7.644 0.268 RESID 118 (E): N 119.875 119.875 118.593 1.282 RESID 118 (E): HA 3.969 3.969 4.195 -0.226 RESID 118 (E): CA 58.780 58.780 58.653 0.127 RESID 118 (E): CB 29.810 29.810 29.960 -0.150 RESID 118 (E): H 7.988 7.988 7.751 0.237 RESID 119 (A): N 119.118 119.118 120.921 -1.803 RESID 119 (A): HA 4.166 4.166 4.416 -0.250 RESID 119 (A): CA 52.654 52.654 53.556 -0.902 RESID 119 (A): CB 19.080 19.080 19.587 -0.507 RESID 119 (A): H 8.137 8.137 7.978 0.159 RESID 120 (G): N 106.604 106.604 107.345 -0.741 RESID 120 (G): CA 46.377 46.377 44.124 2.253 RESID 120 (G): H 7.550 7.550 8.447 -0.897 RESID 121 (I): N 124.026 124.026 118.213 5.813 RESID 121 (I): HA 4.011 4.011 4.115 -0.104 RESID 121 (I): CA 63.050 63.050 61.732 1.318 RESID 121 (I): CB 40.051 40.051 35.460 4.591 RESID 121 (I): H 7.918 7.918 7.400 0.518 RESID 123 (L): N 119.541 119.541 118.781 0.760 RESID 123 (L): HA 5.503 5.503 4.426 1.077 RESID 123 (L): CA 53.686 53.686 55.478 -1.792 RESID 123 (L): CB 47.057 47.057 43.082 3.975 RESID 123 (L): H 6.973 6.973 7.774 -0.801 RESID 124 (V): N 119.580 119.580 115.741 3.839 RESID 124 (V): HA 5.036 5.036 5.141 -0.105 RESID 124 (V): CA 59.580 59.580 60.255 -0.675 RESID 124 (V): CB 35.257 35.257 36.447 -1.190 RESID 124 (V): H 8.823 8.823 7.899 0.924 RESID 125 (A): N 130.810 130.810 124.460 6.350 RESID 125 (A): HA 5.156 5.156 5.232 -0.076 RESID 125 (A): CA 49.195 49.195 51.089 -1.894 RESID 125 (A): CB 20.060 20.060 22.650 -2.590 RESID 125 (A): H 9.083 9.083 8.577 0.506 RESID 126 (I): N 124.925 124.925 124.521 0.404 RESID 126 (I): HA 4.503 4.503 5.264 -0.761 RESID 126 (I): CA 60.960 60.960 58.877 2.083 RESID 126 (I): CB 39.805 39.805 37.158 2.647 RESID 126 (I): H 9.564 9.564 8.019 1.545 RESID 127 (I): HA 4.643 4.643 4.665 -0.022 RESID 127 (I): CA 59.440 59.440 58.853 0.587 RESID 127 (I): CB 41.002 41.002 40.613 0.389 RESID 129 (E): N 121.547 121.547 121.076 0.471 RESID 129 (E): HA 3.948 3.948 4.470 -0.522 RESID 129 (E): CA 60.400 60.400 57.701 2.699 RESID 129 (E): CB 30.302 30.302 31.762 -1.460 RESID 129 (E): H 9.035 9.035 8.577 0.458 RESID 130 (Q): N 120.221 120.221 118.923 1.298 RESID 130 (Q): HA 3.877 3.877 4.056 -0.179 RESID 130 (Q): CA 58.420 58.420 59.511 -1.091 RESID 130 (Q): CB 28.400 28.400 28.642 -0.242 RESID 130 (Q): H 8.914 8.914 8.695 0.219 RESID 131 (E): N 120.680 120.680 119.467 1.213 RESID 131 (E): HA 3.939 3.939 4.193 -0.254 RESID 131 (E): CA 61.210 61.210 58.709 2.501 RESID 131 (E): CB 28.170 28.170 28.986 -0.816 RESID 131 (E): H 8.871 8.871 8.603 0.268 RESID 132 (L): N 118.303 118.303 120.167 -1.864 RESID 132 (L): HA 4.362 4.362 4.120 0.242 RESID 132 (L): CA 56.116 56.116 57.734 -1.618 RESID 132 (L): CB 41.823 41.823 41.961 -0.138 RESID 132 (L): H 8.152 8.152 7.822 0.330 RESID 133 (K): N 120.924 120.924 119.003 1.921 RESID 133 (K): HA 4.081 4.081 4.107 -0.026 RESID 133 (K): CA 59.580 59.580 59.518 0.062 RESID 133 (K): CB 32.472 32.472 32.415 0.057 RESID 133 (K): H 7.631 7.631 7.853 -0.222 RESID 134 (D): N 118.256 118.256 116.278 1.978 RESID 134 (D): HA 4.669 4.669 4.620 0.049 RESID 134 (D): CA 55.151 55.151 55.739 -0.588 RESID 134 (D): CB 41.381 41.381 41.232 0.149 RESID 134 (D): H 7.985 7.985 8.133 -0.148 RESID 135 (G): N 109.383 109.383 104.136 5.247 RESID 135 (G): CA 46.563 46.563 44.821 1.742 RESID 135 (G): H 8.019 8.019 7.860 0.159 RESID 136 (V): N 117.112 117.112 115.056 2.056 RESID 136 (V): HA 4.903 4.903 3.702 1.201 RESID 136 (V): CA 59.950 59.950 63.230 -3.280 RESID 136 (V): CB 35.885 35.885 31.448 4.437 RESID 136 (V): H 8.229 8.229 7.321 0.908 RESID 137 (I): N 121.971 121.971 120.950 1.021 RESID 137 (I): HA 4.174 4.174 4.579 -0.405 RESID 137 (I): CA 58.560 58.560 60.466 -1.906 RESID 137 (I): CB 40.789 40.789 37.849 2.940 RESID 137 (I): H 8.975 8.975 7.975 1.000 RESID 138 (K): N 126.613 126.613 128.525 -1.912 RESID 138 (K): HA 4.924 4.924 4.928 -0.004 RESID 138 (K): CA 55.715 55.715 54.895 0.820 RESID 138 (K): CB 33.217 33.217 33.278 -0.061 RESID 138 (K): H 7.726 7.726 8.181 -0.455 RESID 139 (L): N 129.177 129.177 127.886 1.291 RESID 139 (L): HA 5.203 5.203 4.625 0.578 RESID 139 (L): CA 53.290 53.290 54.167 -0.877 RESID 139 (L): CB 44.760 44.760 42.526 2.234 RESID 139 (L): H 9.404 9.404 8.256 1.148 RESID 140 (R): N 128.243 128.243 127.103 1.140 RESID 140 (R): HA 5.262 5.262 4.635 0.627 RESID 140 (R): CA 53.685 53.685 55.512 -1.827 RESID 140 (R): CB 27.990 27.990 30.777 -2.787 RESID 140 (R): H 9.540 9.540 8.562 0.978 RESID 142 (V): N 129.670 129.670 122.280 7.390 RESID 142 (V): HA 3.547 3.547 3.694 -0.147 RESID 142 (V): CA 65.950 65.950 65.667 0.283 RESID 142 (V): CB 32.688 32.688 30.956 1.732 RESID 142 (V): H 8.336 8.336 8.091 0.245 RESID 143 (T): N 111.061 111.061 114.210 -3.149 RESID 143 (T): HA 4.157 4.157 4.057 0.100 RESID 143 (T): CA 69.400 69.400 64.662 4.738 RESID 143 (T): CB 70.020 70.020 68.778 1.242 RESID 143 (T): H 8.248 8.248 8.274 -0.026 RESID 144 (S): N 115.158 115.158 114.347 0.811 RESID 144 (S): HA 4.514 4.514 4.424 0.090 RESID 144 (S): CA 58.370 58.370 59.962 -1.593 RESID 144 (S): CB 64.500 64.500 63.634 0.866 RESID 144 (S): H 7.812 7.812 8.288 -0.476 RESID 145 (R): N 116.527 116.527 119.377 -2.850 RESID 145 (R): HA 3.826 3.826 4.502 -0.676 RESID 145 (R): CA 58.300 58.300 55.108 3.192 RESID 145 (R): CB 28.200 28.200 31.923 -3.723 RESID 145 (R): H 7.836 7.836 7.763 0.073 RESID 146 (E): N 119.889 119.889 118.012 1.877 RESID 146 (E): HA 4.269 4.269 4.401 -0.132 RESID 146 (E): CA 56.930 56.930 57.045 -0.115 RESID 146 (E): CB 31.638 31.638 32.018 -0.380 RESID 146 (E): H 7.675 7.675 8.501 -0.826 RESID 147 (E): N 124.286 124.286 118.673 5.613 RESID 147 (E): HA 5.319 5.319 4.943 0.376 RESID 147 (E): CA 54.935 54.935 54.814 0.121 RESID 147 (E): CB 33.740 33.740 33.335 0.405 RESID 147 (E): H 8.602 8.602 8.079 0.523 RESID 148 (V): N 120.587 120.587 114.122 6.465 RESID 148 (V): HA 4.534 4.534 4.582 -0.048 RESID 148 (V): CA 59.660 59.660 59.692 -0.032 RESID 148 (V): CB 35.690 35.690 35.697 -0.007 RESID 148 (V): H 8.536 8.536 8.151 0.385 RESID 149 (D): N 125.031 125.031 122.544 2.487 RESID 149 (D): HA 5.154 5.154 4.848 0.306 RESID 149 (D): CA 53.913 53.913 54.300 -0.387 RESID 149 (D): CB 40.781 40.781 42.314 -1.533 RESID 149 (D): H 8.411 8.411 8.370 0.041 RESID 150 (V): N 123.264 123.264 122.516 0.748 RESID 150 (V): HA 4.400 4.400 4.453 -0.053 RESID 150 (V): CA 59.640 59.640 60.561 -0.921 RESID 150 (V): CB 35.025 35.025 36.056 -1.031 RESID 150 (V): H 9.061 9.061 8.695 0.366 RESID 151 (R): N 125.112 125.112 120.644 4.468 RESID 151 (R): HA 4.408 4.408 4.548 -0.140 RESID 151 (R): CA 57.110 57.110 55.191 1.919 RESID 151 (R): CB 29.890 29.890 30.892 -1.002 RESID 151 (R): H 9.048 9.048 8.749 0.299 RESID 152 (R): N 124.828 124.828 118.126 6.702 RESID 152 (R): HA 3.666 3.666 3.833 -0.167 RESID 152 (R): CA 60.030 60.030 60.122 -0.092 RESID 152 (R): CB 30.010 30.010 28.378 1.632 RESID 152 (R): H 8.582 8.582 8.761 -0.179 RESID 153 (E): N 116.730 116.730 118.911 -2.181 RESID 153 (E): HA 4.200 4.200 4.094 0.106 RESID 153 (E): CA 58.970 58.970 59.473 -0.503 RESID 153 (E): CB 28.580 28.580 29.377 -0.796 RESID 153 (E): H 9.924 9.924 8.242 1.682 RESID 154 (D): N 119.318 119.318 118.566 0.752 RESID 154 (D): HA 5.018 5.018 4.438 0.580 RESID 154 (D): CA 54.392 54.392 57.701 -3.309 RESID 154 (D): CB 42.290 42.290 40.465 1.825 RESID 154 (D): H 7.758 7.758 8.699 -0.941 RESID 155 (L): N 121.863 121.863 118.732 3.131 RESID 155 (L): HA 3.815 3.815 4.202 -0.387 RESID 155 (L): CA 59.170 59.170 57.900 1.270 RESID 155 (L): CB 42.628 42.628 41.621 1.007 RESID 155 (L): H 7.315 7.315 7.529 -0.214 RESID 156 (V): N 118.555 118.555 120.095 -1.540 RESID 156 (V): HA 3.255 3.255 3.571 -0.316 RESID 156 (V): CA 67.660 67.660 66.640 1.020 RESID 156 (V): CB 31.230 31.230 30.578 0.652 RESID 156 (V): H 8.490 8.490 7.723 0.767 RESID 157 (E): N 118.568 118.568 118.785 -0.217 RESID 157 (E): HA 3.910 3.910 3.972 -0.062 RESID 157 (E): CA 59.420 59.420 59.930 -0.510 RESID 157 (E): H 8.138 8.138 7.997 0.141 RESID 158 (E): N 118.484 118.484 120.457 -1.973 RESID 158 (E): HA 4.140 4.140 4.074 0.066 RESID 158 (E): CA 57.290 57.290 59.359 -2.069 RESID 158 (E): CB 29.474 29.474 29.550 -0.076 RESID 158 (E): H 8.138 8.138 7.697 0.441 RESID 159 (I): N 119.508 119.508 120.465 -0.957 RESID 159 (I): HA 3.428 3.428 3.688 -0.260 RESID 159 (I): CA 65.890 65.890 65.223 0.667 RESID 159 (I): CB 30.000 30.000 37.836 -7.836 RESID 159 (I): H 8.482 8.482 8.141 0.341 RESID 160 (K): N 121.513 121.513 120.459 1.054 RESID 160 (K): HA 3.778 3.778 3.984 -0.206 RESID 160 (K): CA 60.850 60.850 59.786 1.064 RESID 160 (K): CB 32.250 32.250 32.327 -0.076 RESID 160 (K): H 8.424 8.424 7.896 0.528 RESID 161 (R): N 118.966 118.966 117.013 1.953 RESID 161 (R): HA 4.069 4.069 4.059 0.010 RESID 161 (R): CA 59.330 59.330 58.571 0.759 RESID 161 (R): CB 30.892 30.892 30.177 0.715 RESID 161 (R): H 8.248 8.248 7.917 0.331 RESID 162 (R): N 117.033 117.033 118.160 -1.127 RESID 162 (R): HA 4.242 4.242 4.115 0.127 RESID 162 (R): CA 58.058 58.058 58.836 -0.778 RESID 162 (R): CB 31.790 31.790 30.674 1.116 RESID 162 (R): H 7.811 7.811 7.855 -0.044 RESID 163 (T): N 108.588 108.588 110.472 -1.884 RESID 163 (T): HA 4.549 4.549 4.096 0.453 RESID 163 (T): CA 61.820 61.820 64.566 -2.746 RESID 163 (T): CB 70.020 70.020 68.422 1.598 RESID 163 (T): H 7.831 7.831 8.243 -0.412 RESID 164 (G): N 110.640 110.640 110.603 0.037 RESID 164 (G): CA 45.713 45.713 44.640 1.073 RESID 164 (G): H 7.847 7.847 7.696 0.151 RESID 165 (Q): N 120.993 120.993 122.256 -1.263 RESID 165 (Q): HA 3.942 3.942 4.045 -0.103 RESID 165 (Q): CA 56.077 56.077 54.984 1.093 RESID 165 (Q): CB 29.569 29.569 28.722 0.847 RESID 165 (Q): H 8.141 8.141 7.792 0.349 RESID 167 (L): N 122.540 122.540 121.856 0.684 RESID 167 (L): H 8.370 8.370 8.310 0.060 RESID 168 (S): N 116.635 116.635 117.708 -1.073 RESID 168 (S): H 8.269 8.269 8.256 0.013 RESID 169 (I): N 122.767 122.767 122.902 -0.135 RESID 169 (I): H 8.165 8.165 8.265 -0.100 N HA C CA CB H RESID 3 (R): 1.018 -0.108 ----- 0.329 -0.053 -0.248 RESID 4 (A): -0.295 0.053 ----- 0.276 -0.086 -0.388 RESID 5 (A): -0.572 0.035 ----- -0.039 0.184 -0.321 RESID 6 (L): 3.856 0.185 ----- -0.377 0.707 0.110 RESID 7 (E): -1.380 0.004 ----- -0.363 -0.230 0.100 RESID 8 (E): 1.760 0.130 ----- 0.304 0.337 -0.180 RESID 9 (L): -0.814 0.084 ----- 0.260 -0.078 0.311 RESID 10 (V): 0.628 -0.036 ----- 0.631 1.176 0.065 RESID 11 (K): 3.005 0.072 ----- -0.059 0.237 0.301 RESID 12 (L): 2.488 -0.051 ----- 0.781 0.162 0.513 RESID 13 (Q): 1.777 0.299 ----- -1.920 -1.700 0.545 RESID 14 (G): 1.637 ----- ----- 0.457 ----- 0.030 RESID 15 (E): 1.299 0.170 ----- -0.570 -0.114 -0.001 RESID 16 (R): 3.217 0.101 ----- -0.493 -0.957 0.361 RESID 17 (V): -0.748 -0.285 ----- 0.369 0.506 -0.326 RESID 18 (R): 0.034 -0.033 ----- 0.266 0.420 -0.429 RESID 19 (G): -0.695 ----- ----- 0.263 ----- 0.486 RESID 20 (L): 2.855 -0.283 ----- 0.330 0.804 0.216 RESID 21 (K): -1.948 0.254 ----- 0.166 0.463 -0.504 RESID 22 (Q): 4.449 -0.084 ----- 0.526 -0.512 0.644 RESID 23 (Q): -1.773 0.007 ----- -1.695 -0.375 -0.067 RESID 24 (K): 1.084 -0.573 ----- 1.337 -4.844 -0.211 RESID 25 (A): -2.044 0.234 ----- -1.315 4.454 -0.250 RESID 26 (S): -1.443 0.165 ----- -2.288 0.069 0.151 RESID 27 (A): 5.831 0.045 ----- 1.598 1.763 0.698 RESID 28 (E): -2.561 -0.085 ----- 0.572 -0.539 0.725 RESID 29 (L): 6.018 -0.026 ----- -0.087 0.391 -0.454 RESID 30 (I): -1.569 -0.193 ----- 0.908 0.358 0.100 RESID 31 (E): -0.475 -0.101 ----- 0.417 0.281 0.118 RESID 32 (E): 0.558 0.098 ----- -0.212 0.371 -0.224 RESID 33 (E): 0.651 0.163 ----- -0.743 -1.333 -0.202 RESID 34 (V): 5.063 -0.031 ----- 0.592 0.533 1.590 RESID 35 (A): 1.369 0.100 ----- 0.307 -1.061 0.166 RESID 36 (K): -1.443 0.019 ----- 0.191 0.562 -0.347 RESID 37 (L): 0.326 -0.038 ----- 0.635 0.019 -0.462 RESID 38 (L): -1.077 0.079 ----- -0.133 -0.247 0.901 RESID 39 (K): 1.818 0.062 ----- 0.200 0.434 0.113 RESID 40 (L): -0.364 -0.175 ----- -0.358 1.273 -0.497 RESID 41 (K): -1.287 -0.092 ----- 0.562 0.635 0.137 RESID 42 (A): 0.097 0.087 ----- -0.254 -0.049 0.246 RESID 43 (Q): -1.763 0.094 ----- -0.944 0.771 -0.204 RESID 44 (L): 2.341 0.144 ----- -0.227 0.113 -0.110 RESID 45 (G): 0.486 ----- ----- -0.167 ----- 0.114 RESID 46 (P): ----- 0.008 ----- 0.293 2.365 ----- RESID 47 (D): 0.478 -0.082 ----- 0.428 -1.845 0.501 RESID 48 (E): 1.969 0.018 ----- -0.544 0.275 -0.159 RESID 49 (S): 1.144 0.037 ----- -0.740 -0.071 0.523 RESID 50 (K): 0.408 0.247 ----- -0.800 -2.624 0.278 RESID 51 (Q): 1.578 -0.295 ----- 1.459 -0.396 -0.119 RESID 52 (K): -0.014 -0.172 ----- -0.232 -0.181 -0.375 RESID 53 (F): 2.503 -0.027 ----- -0.685 -0.952 0.231 RESID 54 (V): 3.107 -0.462 ----- 0.161 -0.364 0.185 RESID 55 (L): 3.146 -0.500 ----- 0.351 -2.466 0.020 RESID 56 (K): 3.589 -0.296 ----- 0.362 -0.900 -0.141 RESID 57 (T): -0.635 -0.147 ----- -1.719 2.048 -0.211 RESID 59 (K): 4.024 -0.152 ----- -0.289 -0.100 0.082 RESID 60 (A): 2.859 -0.128 ----- 0.499 0.418 0.213 RESID 61 (L): 1.598 -0.082 ----- -0.498 -0.352 0.534 RESID 62 (E): 1.724 -0.125 ----- 1.517 0.445 0.027 RESID 64 (K): -5.075 0.022 ----- -0.395 -1.027 -0.083 RESID 65 (I): 2.431 -0.359 ----- 1.438 -1.488 0.020 RESID 66 (R): 7.019 0.490 ----- -2.383 1.885 -0.441 RESID 67 (T): 4.536 -0.127 ----- 0.464 -1.075 0.064 RESID 68 (T): 2.119 0.117 ----- -2.605 0.217 -0.323 RESID 69 (E): 2.563 -0.158 ----- -0.229 0.324 -0.080 RESID 70 (T): 7.767 -0.853 ----- 2.846 -2.052 1.007 RESID 71 (Q): -0.705 -0.386 ----- 0.903 1.356 0.266 RESID 72 (V): 2.366 -0.134 ----- -0.693 0.412 -0.193 RESID 73 (L): 7.978 -0.074 ----- -1.312 -1.229 -0.400 RESID 74 (V): 3.807 0.400 ----- 0.056 -0.856 0.890 RESID 75 (A): 2.940 -0.331 ----- 1.607 1.330 0.364 RESID 76 (S): -2.794 -0.258 ----- 0.248 1.132 -0.219 RESID 77 (A): 2.184 -0.164 ----- 1.199 -0.655 0.610 RESID 78 (Q): -2.397 0.021 ----- 0.348 -0.836 0.254 RESID 81 (L): ----- 0.134 ----- -7.868 -1.660 ----- RESID 82 (L): ----- 0.331 ----- ----- ----- ----- RESID 83 (E): ----- -0.163 ----- ----- ----- ----- RESID 85 (R): 1.835 -0.183 ----- 1.455 2.062 -0.090 RESID 86 (L): 0.276 -0.334 ----- 0.779 0.578 0.412 RESID 87 (K): 0.304 -0.054 ----- 0.238 0.819 -0.142 RESID 88 (L): -1.548 0.154 ----- -0.546 -0.947 -0.234 RESID 89 (V): 0.215 -0.174 ----- 1.189 -0.216 0.433 RESID 90 (S): -1.557 0.079 ----- -0.275 0.011 0.131 RESID 91 (E): ----- 0.016 ----- -0.352 0.650 ----- RESID 92 (L): -0.655 0.009 ----- -0.964 -1.288 0.210 RESID 93 (Q): 2.108 0.333 ----- 0.337 -0.715 0.337 RESID 94 (D): 4.234 -0.094 ----- 0.969 -0.883 0.313 RESID 95 (A): -0.170 0.070 ----- -1.647 0.261 -0.778 RESID 96 (G): 1.428 ----- ----- 0.425 ----- -0.174 RESID 97 (I): 6.599 -0.199 ----- 0.467 -2.770 0.028 RESID 98 (K): 3.266 0.340 ----- -1.422 -0.262 -0.207 RESID 99 (A): 1.405 0.908 ----- -2.182 4.544 -0.339 RESID 100 (E): -4.404 0.094 ----- 0.253 2.323 -0.569 RESID 101 (L): -1.631 0.073 ----- 0.720 1.036 -0.125 RESID 102 (L): -4.822 -0.223 ----- 5.698 -2.183 1.028 RESID 103 (Y): 3.682 0.446 ----- -2.023 3.148 -0.456 RESID 104 (K): 0.441 0.234 ----- -0.813 1.623 0.433 RESID 110 (L): ----- -0.017 ----- ----- ----- ----- RESID 112 (Q): ----- 0.047 ----- ----- ----- ----- RESID 113 (L): 1.045 -0.153 ----- 1.862 -1.279 0.603 RESID 114 (Q): -0.203 -0.021 ----- -0.439 -0.360 -0.368 RESID 115 (Y): 0.693 -0.054 ----- -1.051 -1.125 -0.873 RESID 116 (C): -2.006 -0.320 ----- 1.617 0.089 -0.493 RESID 117 (E): 0.517 -0.199 ----- -0.560 0.128 0.268 RESID 118 (E): 1.282 -0.226 ----- 0.127 -0.150 0.237 RESID 119 (A): -1.803 -0.250 ----- -0.902 -0.507 0.159 RESID 120 (G): -0.741 ----- ----- 2.253 ----- -0.897 RESID 121 (I): 5.813 -0.104 ----- 1.318 4.591 0.518 RESID 123 (L): 0.760 1.077 ----- -1.792 3.975 -0.801 RESID 124 (V): 3.839 -0.105 ----- -0.675 -1.190 0.924 RESID 125 (A): 6.350 -0.076 ----- -1.894 -2.590 0.506 RESID 126 (I): 0.404 -0.761 ----- 2.083 2.647 1.545 RESID 127 (I): ----- -0.022 ----- 0.587 0.389 ----- RESID 129 (E): 0.471 -0.522 ----- 2.699 -1.460 0.458 RESID 130 (Q): 1.298 -0.179 ----- -1.091 -0.242 0.219 RESID 131 (E): 1.213 -0.254 ----- 2.501 -0.816 0.268 RESID 132 (L): -1.864 0.242 ----- -1.618 -0.138 0.330 RESID 133 (K): 1.921 -0.026 ----- 0.062 0.057 -0.222 RESID 134 (D): 1.978 0.049 ----- -0.588 0.149 -0.148 RESID 135 (G): 5.247 ----- ----- 1.742 ----- 0.159 RESID 136 (V): 2.056 1.201 ----- -3.280 4.437 0.908 RESID 137 (I): 1.021 -0.405 ----- -1.906 2.940 1.000 RESID 138 (K): -1.912 -0.004 ----- 0.820 -0.061 -0.455 RESID 139 (L): 1.291 0.578 ----- -0.877 2.234 1.148 RESID 140 (R): 1.140 0.627 ----- -1.827 -2.787 0.978 RESID 142 (V): 7.390 -0.147 ----- 0.283 1.732 0.245 RESID 143 (T): -3.149 0.100 ----- 4.738 1.242 -0.026 RESID 144 (S): 0.811 0.090 ----- -1.593 0.866 -0.476 RESID 145 (R): -2.850 -0.676 ----- 3.192 -3.723 0.073 RESID 146 (E): 1.877 -0.132 ----- -0.115 -0.380 -0.826 RESID 147 (E): 5.613 0.376 ----- 0.121 0.405 0.523 RESID 148 (V): 6.465 -0.048 ----- -0.032 -0.007 0.385 RESID 149 (D): 2.487 0.306 ----- -0.387 -1.533 0.041 RESID 150 (V): 0.748 -0.053 ----- -0.921 -1.031 0.366 RESID 151 (R): 4.468 -0.140 ----- 1.919 -1.002 0.299 RESID 152 (R): 6.702 -0.167 ----- -0.092 1.632 -0.179 RESID 153 (E): -2.181 0.106 ----- -0.503 -0.796 1.682 RESID 154 (D): 0.752 0.580 ----- -3.309 1.825 -0.941 RESID 155 (L): 3.131 -0.387 ----- 1.270 1.007 -0.214 RESID 156 (V): -1.540 -0.316 ----- 1.020 0.652 0.767 RESID 157 (E): -0.217 -0.062 ----- -0.510 ----- 0.141 RESID 158 (E): -1.973 0.066 ----- -2.069 -0.076 0.441 RESID 159 (I): -0.957 -0.260 ----- 0.667 -7.836 0.341 RESID 160 (K): 1.054 -0.206 ----- 1.064 -0.076 0.528 RESID 161 (R): 1.953 0.010 ----- 0.759 0.715 0.331 RESID 162 (R): -1.127 0.127 ----- -0.778 1.116 -0.044 RESID 163 (T): -1.884 0.453 ----- -2.746 1.598 -0.412 RESID 164 (G): 0.037 ----- ----- 1.073 ----- 0.151 RESID 165 (Q): -1.263 -0.103 ----- 1.093 0.847 0.349 RESID 167 (L): 0.684 ----- ----- ----- ----- 0.060 RESID 168 (S): -1.073 ----- ----- ----- ----- 0.013 RESID 169 (I): -0.135 ----- ----- ----- ----- -0.100 DATA CS_STAT_INFO N RMS: 2.816 ppm Count: 145 Average Difference: -1.090 +/- 2.606 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 157 Average Difference: 0.013 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.490 ppm Count: 146 Average Difference: -0.005 +/- 1.495 ppm DATA CS_STAT_INFO CB RMS: 1.646 ppm Count: 138 Average Difference: -0.066 +/- 1.650 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 145 Average Difference: -0.112 +/- 0.476 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.329 120.329 117.482 2.847 RESID 2 (E): HA 4.142 4.142 3.921 0.221 RESID 2 (E): CA 59.070 59.070 58.363 0.707 RESID 2 (E): CB 29.500 29.500 28.331 1.169 RESID 2 (E): H 8.498 8.498 8.802 -0.304 RESID 3 (R): N 121.547 121.547 120.326 1.221 RESID 3 (R): HA 4.024 4.024 3.944 0.080 RESID 3 (R): CA 59.240 59.240 59.542 -0.302 RESID 3 (R): CB 29.950 29.950 30.210 -0.260 RESID 3 (R): H 8.238 8.238 8.130 0.108 RESID 4 (A): N 121.449 121.449 121.272 0.177 RESID 4 (A): HA 4.203 4.203 4.135 0.068 RESID 4 (A): CA 55.039 55.039 54.914 0.125 RESID 4 (A): CB 17.910 17.910 17.917 -0.007 RESID 4 (A): H 8.068 8.068 8.449 -0.381 RESID 5 (A): N 121.000 121.000 121.424 -0.424 RESID 5 (A): HA 4.218 4.218 4.187 0.031 RESID 5 (A): CA 54.743 54.743 54.765 -0.022 RESID 5 (A): CB 18.410 18.410 18.229 0.181 RESID 5 (A): H 7.831 7.831 8.225 -0.394 RESID 6 (L): N 121.402 121.402 117.844 3.558 RESID 6 (L): HA 4.161 4.161 4.125 0.036 RESID 6 (L): CA 57.950 57.950 58.096 -0.146 RESID 6 (L): CB 42.041 42.041 41.366 0.675 RESID 6 (L): H 7.919 7.919 7.893 0.026 RESID 7 (E): N 119.203 119.203 120.225 -1.022 RESID 7 (E): HA 3.858 3.858 3.850 0.008 RESID 7 (E): CA 60.230 60.230 60.477 -0.247 RESID 7 (E): CB 29.540 29.540 29.793 -0.253 RESID 7 (E): H 8.706 8.706 8.545 0.161 RESID 8 (E): N 120.194 120.194 118.247 1.947 RESID 8 (E): HA 4.195 4.195 4.077 0.118 RESID 8 (E): CA 59.170 59.170 58.987 0.183 RESID 8 (E): CB 29.460 29.460 29.131 0.329 RESID 8 (E): H 7.761 7.761 8.010 -0.249 RESID 9 (L): N 120.526 120.526 121.799 -1.273 RESID 9 (L): HA 4.164 4.164 4.077 0.087 RESID 9 (L): CA 58.120 58.120 57.765 0.355 RESID 9 (L): CB 41.788 41.788 41.937 -0.149 RESID 9 (L): H 7.913 7.913 7.656 0.257 RESID 10 (V): N 120.804 120.804 119.512 1.292 RESID 10 (V): HA 3.457 3.457 3.525 -0.068 RESID 10 (V): CA 67.030 67.030 66.184 0.846 RESID 10 (V): CB 32.047 32.047 31.712 0.335 RESID 10 (V): H 8.570 8.570 8.351 0.219 RESID 11 (K): N 123.175 123.175 120.682 2.493 RESID 11 (K): HA 4.044 4.044 3.922 0.122 RESID 11 (K): CA 59.870 59.870 59.944 -0.074 RESID 11 (K): CB 32.392 32.392 32.379 0.013 RESID 11 (K): H 7.909 7.909 7.685 0.224 RESID 12 (L): N 120.772 120.772 117.742 3.030 RESID 12 (L): HA 4.106 4.106 4.037 0.069 RESID 12 (L): CA 57.920 57.920 57.427 0.493 RESID 12 (L): CB 41.837 41.837 41.707 0.130 RESID 12 (L): H 8.436 8.436 7.829 0.607 RESID 13 (Q): N 121.677 121.677 119.590 2.087 RESID 13 (Q): HA 4.334 4.334 4.063 0.271 RESID 13 (Q): CA 57.400 57.400 59.226 -1.826 RESID 13 (Q): CB 26.520 26.520 28.251 -1.731 RESID 13 (Q): H 8.710 8.710 7.894 0.816 RESID 14 (G): N 109.543 109.543 108.029 1.514 RESID 14 (G): CA 47.563 47.563 46.848 0.715 RESID 14 (G): H 8.714 8.714 8.611 0.103 RESID 15 (E): N 123.144 123.144 122.007 1.137 RESID 15 (E): HA 4.148 4.148 3.901 0.247 RESID 15 (E): CA 58.970 58.970 59.795 -0.826 RESID 15 (E): CB 29.460 29.460 29.387 0.073 RESID 15 (E): H 7.913 7.913 7.861 0.052 RESID 16 (R): N 123.135 123.135 119.571 3.564 RESID 16 (R): HA 4.138 4.138 4.040 0.098 RESID 16 (R): CA 58.970 58.970 59.398 -0.428 RESID 16 (R): CB 29.400 29.400 30.344 -0.944 RESID 16 (R): H 8.104 8.104 7.811 0.293 RESID 17 (V): N 119.501 119.501 119.830 -0.329 RESID 17 (V): HA 3.413 3.413 3.555 -0.142 RESID 17 (V): CA 67.450 67.450 66.694 0.756 RESID 17 (V): CB 32.058 32.058 31.511 0.547 RESID 17 (V): H 8.192 8.192 7.788 0.404 RESID 18 (R): N 119.372 119.372 118.952 0.420 RESID 18 (R): HA 3.934 3.934 3.985 -0.051 RESID 18 (R): CA 60.060 60.060 59.744 0.316 RESID 18 (R): CB 30.272 30.272 29.726 0.546 RESID 18 (R): H 7.980 7.980 8.548 -0.568 RESID 19 (G): N 107.241 107.241 108.171 -0.930 RESID 19 (G): CA 47.362 47.362 47.022 0.340 RESID 19 (G): H 8.362 8.362 7.873 0.489 RESID 20 (L): N 122.627 122.627 119.654 2.973 RESID 20 (L): HA 4.049 4.049 4.385 -0.336 RESID 20 (L): CA 57.890 57.890 57.620 0.270 RESID 20 (L): CB 42.420 42.420 41.636 0.784 RESID 20 (L): H 8.049 8.049 7.800 0.249 RESID 21 (K): N 118.255 118.255 120.004 -1.749 RESID 21 (K): HA 4.058 4.058 3.843 0.215 RESID 21 (K): CA 60.010 60.010 59.837 0.173 RESID 21 (K): CB 32.594 32.594 32.038 0.556 RESID 21 (K): H 8.123 8.123 8.679 -0.556 RESID 22 (Q): N 121.183 121.183 117.214 3.969 RESID 22 (Q): HA 4.087 4.087 4.177 -0.090 RESID 22 (Q): CA 58.760 58.760 58.196 0.564 RESID 22 (Q): CB 28.600 28.600 29.029 -0.429 RESID 22 (Q): H 8.234 8.234 7.484 0.750 RESID 23 (Q): N 116.219 116.219 118.008 -1.789 RESID 23 (Q): HA 4.263 4.263 4.259 0.004 RESID 23 (Q): CA 55.678 55.678 57.335 -1.657 RESID 23 (Q): CB 29.270 29.270 29.688 -0.418 RESID 23 (Q): H 7.820 7.820 7.884 -0.064 RESID 24 (K): N 117.349 117.349 115.918 1.431 RESID 24 (K): HA 3.912 3.912 4.500 -0.588 RESID 24 (K): CA 57.030 57.030 55.663 1.367 RESID 24 (K): CB 28.850 28.850 33.731 -4.881 RESID 24 (K): H 7.884 7.884 8.172 -0.288 RESID 25 (A): N 119.909 119.909 121.729 -1.820 RESID 25 (A): HA 4.279 4.279 4.030 0.249 RESID 25 (A): CA 52.020 52.020 53.284 -1.264 RESID 25 (A): CB 21.320 21.320 16.664 4.656 RESID 25 (A): H 7.620 7.620 8.001 -0.381 RESID 26 (S): N 113.188 113.188 114.846 -1.658 RESID 26 (S): HA 4.244 4.244 4.044 0.200 RESID 26 (S): CA 58.390 58.390 61.265 -2.875 RESID 26 (S): CB 63.830 63.830 63.727 0.103 RESID 26 (S): H 8.228 8.228 8.175 0.053 RESID 27 (A): N 127.550 127.550 120.218 7.332 RESID 27 (A): HA 3.984 3.984 3.925 0.059 RESID 27 (A): CA 55.582 55.582 53.850 1.732 RESID 27 (A): CB 18.770 18.770 17.059 1.711 RESID 27 (A): H 8.769 8.769 8.126 0.643 RESID 28 (E): N 117.317 117.317 120.180 -2.863 RESID 28 (E): HA 4.074 4.074 4.044 0.030 RESID 28 (E): CA 59.700 59.700 59.628 0.072 RESID 28 (E): CB 29.080 29.080 29.756 -0.676 RESID 28 (E): H 8.830 8.830 8.125 0.705 RESID 29 (L): N 122.971 122.971 116.128 6.843 RESID 29 (L): HA 4.311 4.311 4.271 0.040 RESID 29 (L): CA 57.570 57.570 57.711 -0.141 RESID 29 (L): CB 41.605 41.605 40.938 0.667 RESID 29 (L): H 7.401 7.401 7.913 -0.512 RESID 30 (I): N 118.784 118.784 120.625 -1.841 RESID 30 (I): HA 3.397 3.397 3.511 -0.114 RESID 30 (I): CA 66.310 66.310 65.853 0.457 RESID 30 (I): CB 37.823 37.823 37.633 0.190 RESID 30 (I): H 8.019 8.019 7.924 0.095 RESID 31 (E): N 118.215 118.215 119.156 -0.941 RESID 31 (E): HA 3.968 3.968 4.024 -0.056 RESID 31 (E): CA 59.840 59.840 59.762 0.078 RESID 31 (E): CB 29.440 29.440 29.466 -0.026 RESID 31 (E): H 8.367 8.367 8.477 -0.110 RESID 32 (E): N 120.284 120.284 119.551 0.733 RESID 32 (E): HA 4.154 4.154 4.067 0.087 RESID 32 (E): CA 59.380 59.380 59.626 -0.246 RESID 32 (E): CB 29.840 29.840 29.597 0.243 RESID 32 (E): H 7.667 7.667 7.863 -0.196 RESID 33 (E): N 120.010 120.010 119.072 0.938 RESID 33 (E): HA 4.218 4.218 4.154 0.064 RESID 33 (E): CA 58.380 58.380 59.265 -0.885 RESID 33 (E): CB 28.180 28.180 29.644 -1.464 RESID 33 (E): H 8.156 8.156 8.428 -0.272 RESID 34 (V): N 125.322 125.322 117.116 8.206 RESID 34 (V): HA 3.642 3.642 3.658 -0.016 RESID 34 (V): CA 66.850 66.850 66.500 0.350 RESID 34 (V): CB 31.840 31.840 30.705 1.135 RESID 34 (V): H 9.243 9.243 8.106 1.137 RESID 35 (A): N 123.214 123.214 122.693 0.521 RESID 35 (A): HA 4.098 4.098 4.034 0.064 RESID 35 (A): CA 55.742 55.742 55.101 0.641 RESID 35 (A): CB 17.250 17.250 18.326 -1.077 RESID 35 (A): H 8.160 8.160 7.968 0.192 RESID 36 (K): N 117.979 117.979 119.795 -1.816 RESID 36 (K): HA 3.995 3.995 4.047 -0.052 RESID 36 (K): CA 59.800 59.800 59.371 0.429 RESID 36 (K): CB 32.862 32.862 32.346 0.516 RESID 36 (K): H 7.607 7.607 7.591 0.016 RESID 37 (L): N 120.957 120.957 119.404 1.553 RESID 37 (L): HA 4.003 4.003 4.099 -0.096 RESID 37 (L): CA 58.510 58.510 58.468 0.042 RESID 37 (L): CB 42.030 42.030 41.235 0.795 RESID 37 (L): H 7.762 7.762 8.311 -0.549 RESID 38 (L): N 118.910 118.910 120.884 -1.974 RESID 38 (L): HA 3.976 3.976 3.908 0.068 RESID 38 (L): CA 58.270 58.270 58.473 -0.203 RESID 38 (L): CB 40.958 40.958 41.112 -0.154 RESID 38 (L): H 8.636 8.636 7.745 0.891 RESID 39 (K): N 120.804 120.804 119.017 1.787 RESID 39 (K): HA 4.080 4.080 3.952 0.128 RESID 39 (K): CA 59.451 59.451 59.685 -0.234 RESID 39 (K): CB 32.658 32.658 32.255 0.403 RESID 39 (K): H 7.864 7.864 7.677 0.187 RESID 40 (L): N 120.940 120.940 120.118 0.822 RESID 40 (L): HA 4.110 4.110 3.932 0.178 RESID 40 (L): CA 57.940 57.940 58.246 -0.306 RESID 40 (L): CB 43.086 43.086 41.657 1.429 RESID 40 (L): H 7.831 7.831 7.809 0.022 RESID 41 (K): N 117.563 117.563 118.703 -1.140 RESID 41 (K): HA 3.850 3.850 3.950 -0.100 RESID 41 (K): CA 60.080 60.080 59.377 0.703 RESID 41 (K): CB 32.503 32.503 31.922 0.581 RESID 41 (K): H 8.493 8.493 8.087 0.406 RESID 42 (A): N 121.396 121.396 120.938 0.458 RESID 42 (A): HA 4.189 4.189 4.249 -0.060 RESID 42 (A): CA 54.280 54.280 54.319 -0.039 RESID 42 (A): CB 17.900 17.900 18.295 -0.395 RESID 42 (A): H 7.918 7.918 7.663 0.255 RESID 43 (Q): N 116.883 116.883 118.676 -1.793 RESID 43 (Q): HA 4.136 4.136 4.112 0.024 RESID 43 (Q): CA 57.410 57.410 57.788 -0.378 RESID 43 (Q): CB 29.580 29.580 28.556 1.024 RESID 43 (Q): H 7.591 7.591 7.880 -0.289 RESID 44 (L): N 119.828 119.828 117.927 1.901 RESID 44 (L): HA 4.208 4.208 4.051 0.157 RESID 44 (L): CA 56.077 56.077 56.667 -0.590 RESID 44 (L): CB 42.427 42.427 42.477 -0.050 RESID 44 (L): H 7.574 7.574 7.689 -0.115 RESID 45 (G): N 106.906 106.906 105.547 1.359 RESID 45 (G): CA 44.524 44.524 44.002 0.522 RESID 45 (G): H 7.687 7.687 7.570 0.117 RESID 46 (P): HA 4.447 4.447 4.578 -0.131 RESID 46 (P): CA 63.110 63.110 62.591 0.519 RESID 46 (P): CB 32.430 32.430 32.469 -0.039 RESID 47 (D): N 121.060 121.060 124.384 -3.324 RESID 47 (D): HA 4.578 4.578 4.858 -0.280 RESID 47 (D): CA 54.482 54.482 53.504 0.978 RESID 47 (D): CB 41.003 41.003 42.270 -1.267 RESID 47 (D): H 8.446 8.446 8.566 -0.120 RESID 48 (E): N 123.347 123.347 121.563 1.784 RESID 48 (E): HA 4.244 4.244 4.684 -0.440 RESID 48 (E): CA 56.930 56.930 56.080 0.850 RESID 48 (E): CB 30.547 30.547 30.947 -0.400 RESID 48 (E): H 8.577 8.577 8.568 0.009 RESID 49 (S): N 116.751 116.751 117.199 -0.448 RESID 49 (S): HA 4.349 4.349 4.123 0.226 RESID 49 (S): CA 59.380 59.380 60.544 -1.163 RESID 49 (S): CB 63.460 63.460 62.846 0.614 RESID 49 (S): H 8.399 8.399 8.298 0.101 RESID 50 (K): N 121.935 121.935 122.021 -0.086 RESID 50 (K): HA 4.441 4.441 4.057 0.384 RESID 50 (K): CA 56.520 56.520 58.474 -1.954 RESID 50 (K): CB 30.455 30.455 32.839 -2.384 RESID 50 (K): H 8.058 8.058 7.762 0.296 RESID 51 (Q): N 122.155 122.155 116.352 5.803 RESID 51 (Q): HA 4.203 4.203 4.491 -0.288 RESID 51 (Q): CA 57.209 57.209 54.970 2.239 RESID 51 (Q): CB 30.788 30.788 32.463 -1.675 RESID 51 (Q): H 8.273 8.273 8.226 0.047 RESID 52 (K): N 122.761 122.761 121.218 1.543 RESID 52 (K): HA 4.315 4.315 4.235 0.080 RESID 52 (K): CA 56.480 56.480 55.747 0.733 RESID 52 (K): CB 32.922 32.922 32.959 -0.037 RESID 52 (K): H 8.251 8.251 8.411 -0.160 RESID 53 (F): N 121.326 121.326 117.866 3.460 RESID 53 (F): HA 4.644 4.644 4.399 0.245 RESID 53 (F): CA 57.640 57.640 57.926 -0.286 RESID 53 (F): CB 39.588 39.588 38.370 1.218 RESID 53 (F): H 8.153 8.153 7.508 0.645 RESID 54 (V): N 122.941 122.941 120.473 2.468 RESID 54 (V): HA 4.043 4.043 4.072 -0.029 RESID 54 (V): CA 61.980 61.980 62.556 -0.576 RESID 54 (V): CB 33.181 33.181 32.264 0.917 RESID 54 (V): H 7.960 7.960 7.109 0.851 RESID 55 (L): N 126.751 126.751 125.162 1.589 RESID 55 (L): HA 4.313 4.313 4.495 -0.182 RESID 55 (L): CA 55.060 55.060 54.953 0.107 RESID 55 (L): CB 42.315 42.315 42.326 -0.011 RESID 55 (L): H 8.226 8.226 8.218 0.008 RESID 56 (K): N 123.614 123.614 120.631 2.983 RESID 56 (K): HA 4.372 4.372 4.089 0.283 RESID 56 (K): CA 55.912 55.912 56.806 -0.894 RESID 56 (K): CB 33.191 33.191 33.074 0.117 RESID 56 (K): H 8.320 8.320 8.382 -0.062 RESID 57 (T): N 115.794 115.794 115.363 0.431 RESID 57 (T): HA 4.349 4.349 4.672 -0.323 RESID 57 (T): CA 58.960 58.960 59.712 -0.752 RESID 57 (T): CB 70.740 70.740 69.369 1.371 RESID 57 (T): H 7.892 7.892 8.169 -0.277 RESID 59 (K): N 121.755 121.755 119.081 2.674 RESID 59 (K): HA 4.227 4.227 4.422 -0.195 RESID 59 (K): CA 56.520 56.520 56.455 0.066 RESID 59 (K): CB 33.094 33.094 33.377 -0.283 RESID 59 (K): H 8.300 8.300 8.457 -0.157 RESID 60 (A): N 125.263 125.263 127.969 -2.706 RESID 60 (A): HA 4.278 4.278 4.401 -0.123 RESID 60 (A): CA 52.864 52.864 52.296 0.568 RESID 60 (A): CB 18.980 18.980 19.013 -0.033 RESID 60 (A): H 8.290 8.290 8.347 -0.057 RESID 61 (L): N 121.255 121.255 122.385 -1.130 RESID 61 (L): HA 4.280 4.280 4.302 -0.022 RESID 61 (L): CA 55.585 55.585 55.624 -0.039 RESID 61 (L): CB 42.245 42.245 42.663 -0.419 RESID 61 (L): H 8.144 8.144 7.794 0.350 RESID 62 (E): N 121.401 121.401 121.372 0.029 RESID 62 (E): HA 4.276 4.276 4.505 -0.229 RESID 62 (E): CA 56.930 56.930 55.164 1.766 RESID 62 (E): CB 30.235 30.235 30.682 -0.447 RESID 62 (E): H 8.266 8.266 8.080 0.186 RESID 64 (K): N 120.575 120.575 121.009 -0.434 RESID 64 (K): HA 4.244 4.244 4.452 -0.208 RESID 64 (K): CA 56.085 56.085 55.886 0.199 RESID 64 (K): CB 29.470 29.470 33.445 -3.975 RESID 64 (K): H 8.106 8.106 8.316 -0.210 RESID 65 (I): N 122.492 122.492 119.914 2.578 RESID 65 (I): HA 4.140 4.140 4.236 -0.096 RESID 65 (I): CA 61.180 61.180 60.971 0.209 RESID 65 (I): CB 38.550 38.550 39.697 -1.147 RESID 65 (I): H 8.135 8.135 8.338 -0.203 RESID 66 (R): N 125.714 125.714 126.506 -0.792 RESID 66 (R): HA 4.468 4.468 4.520 -0.052 RESID 66 (R): CA 56.067 56.067 55.023 1.044 RESID 66 (R): CB 31.026 31.026 28.437 2.589 RESID 66 (R): H 8.402 8.402 8.516 -0.114 RESID 67 (T): N 115.622 115.622 115.917 -0.295 RESID 67 (T): HA 4.445 4.445 4.383 0.062 RESID 67 (T): CA 61.650 61.650 62.521 -0.871 RESID 67 (T): CB 69.620 69.620 69.577 0.043 RESID 67 (T): H 8.281 8.281 7.902 0.379 RESID 68 (T): N 116.774 116.774 116.891 -0.117 RESID 68 (T): HA 4.503 4.503 4.351 0.152 RESID 68 (T): CA 61.050 61.050 63.672 -2.622 RESID 68 (T): CB 69.210 69.210 69.046 0.164 RESID 68 (T): H 8.076 8.076 8.614 -0.538 RESID 69 (E): N 124.048 124.048 120.536 3.512 RESID 69 (E): HA 4.376 4.376 4.501 -0.125 RESID 69 (E): CA 56.400 56.400 56.852 -0.452 RESID 69 (E): CB 30.618 30.618 31.392 -0.773 RESID 69 (E): H 8.515 8.515 8.477 0.038 RESID 70 (T): N 118.988 118.988 114.184 4.804 RESID 70 (T): HA 3.741 3.741 4.670 -0.929 RESID 70 (T): CA 64.680 64.680 62.212 2.468 RESID 70 (T): CB 68.770 68.770 69.499 -0.730 RESID 70 (T): H 8.259 8.259 7.849 0.410 RESID 71 (Q): N 125.858 125.858 127.749 -1.891 RESID 71 (Q): HA 4.294 4.294 4.342 -0.048 RESID 71 (Q): CA 57.400 57.400 58.685 -1.286 RESID 71 (Q): CB 32.071 32.071 30.324 1.747 RESID 71 (Q): H 8.795 8.795 8.787 0.008 RESID 72 (V): N 113.505 113.505 110.375 3.130 RESID 72 (V): HA 4.898 4.898 4.996 -0.098 RESID 72 (V): CA 58.620 58.620 59.313 -0.693 RESID 72 (V): CB 35.404 35.404 35.439 -0.035 RESID 72 (V): H 7.325 7.325 7.347 -0.022 RESID 73 (L): N 128.725 128.725 120.626 8.099 RESID 73 (L): HA 5.092 5.092 4.742 0.350 RESID 73 (L): CA 52.740 52.740 53.998 -1.258 RESID 73 (L): CB 45.081 45.081 46.756 -1.675 RESID 73 (L): H 8.170 8.170 7.913 0.257 RESID 74 (V): N 127.634 127.634 120.769 6.865 RESID 74 (V): HA 4.766 4.766 4.917 -0.151 RESID 74 (V): CA 62.090 62.090 59.731 2.359 RESID 74 (V): CB 31.690 31.690 32.466 -0.776 RESID 74 (V): H 8.913 8.913 8.412 0.501 RESID 75 (A): N 132.602 132.602 128.994 3.608 RESID 75 (A): HA 4.807 4.807 4.531 0.276 RESID 75 (A): CA 50.900 50.900 50.496 0.404 RESID 75 (A): CB 23.920 23.920 22.312 1.608 RESID 75 (A): H 9.421 9.421 9.037 0.384 RESID 76 (S): N 111.274 111.274 113.644 -2.370 RESID 76 (S): HA 4.951 4.951 4.981 -0.030 RESID 76 (S): CA 56.940 56.940 56.610 0.330 RESID 76 (S): CB 65.960 65.960 65.460 0.500 RESID 76 (S): H 8.106 8.106 8.340 -0.234 RESID 77 (A): N 125.393 125.393 126.007 -0.614 RESID 77 (A): HA 4.461 4.461 4.408 0.053 RESID 77 (A): CA 52.754 52.754 53.045 -0.291 RESID 77 (A): CB 19.740 19.740 19.724 0.016 RESID 77 (A): H 9.004 9.004 8.528 0.476 RESID 78 (Q): N 116.290 116.290 117.747 -1.457 RESID 78 (Q): HA 4.443 4.443 4.252 0.191 RESID 78 (Q): CA 56.630 56.630 57.367 -0.737 RESID 78 (Q): CB 30.553 30.553 29.544 1.009 RESID 78 (Q): H 7.985 7.985 8.266 -0.281 RESID 81 (L): HA 4.563 4.563 4.398 0.165 RESID 81 (L): CA 47.000 47.000 55.576 -8.576 RESID 81 (L): CB 41.021 41.021 42.704 -1.683 RESID 82 (L): HA 4.798 4.798 4.336 0.462 RESID 83 (E): HA 3.906 3.906 4.003 -0.097 RESID 85 (R): N 119.948 119.948 118.257 1.691 RESID 85 (R): HA 3.871 3.871 4.036 -0.165 RESID 85 (R): CA 60.680 60.680 59.245 1.435 RESID 85 (R): CB 31.921 31.921 29.665 2.256 RESID 85 (R): H 8.229 8.229 8.261 -0.032 RESID 86 (L): N 120.227 120.227 120.711 -0.484 RESID 86 (L): HA 3.826 3.826 4.007 -0.181 RESID 86 (L): CA 58.190 58.190 58.492 -0.302 RESID 86 (L): CB 41.588 41.588 41.725 -0.137 RESID 86 (L): H 8.459 8.459 8.711 -0.252 RESID 87 (K): N 120.470 120.470 119.663 0.807 RESID 87 (K): HA 4.021 4.021 3.995 0.026 RESID 87 (K): CA 59.380 59.380 59.051 0.329 RESID 87 (K): CB 32.898 32.898 31.937 0.961 RESID 87 (K): H 7.945 7.945 7.747 0.198 RESID 88 (L): N 119.799 119.799 120.260 -0.461 RESID 88 (L): HA 4.207 4.207 3.996 0.211 RESID 88 (L): CA 57.680 57.680 58.530 -0.850 RESID 88 (L): CB 41.225 41.225 42.099 -0.874 RESID 88 (L): H 7.547 7.547 7.880 -0.333 RESID 89 (V): N 118.828 118.828 118.834 -0.006 RESID 89 (V): HA 3.318 3.318 3.480 -0.162 RESID 89 (V): CA 67.750 67.750 67.344 0.406 RESID 89 (V): CB 31.378 31.378 31.302 0.076 RESID 89 (V): H 8.347 8.347 8.035 0.312 RESID 90 (S): N 114.835 114.835 116.107 -1.272 RESID 90 (S): HA 4.207 4.207 4.103 0.104 RESID 90 (S): CA 62.000 62.000 62.427 -0.427 RESID 90 (S): CB 62.770 62.770 62.630 0.140 RESID 90 (S): H 7.942 7.942 7.877 0.065 RESID 91 (E): HA 4.043 4.043 4.007 0.036 RESID 91 (E): CA 59.440 59.440 59.640 -0.200 RESID 91 (E): CB 30.234 30.234 29.676 0.558 RESID 92 (L): N 119.720 119.720 119.166 0.554 RESID 92 (L): HA 3.948 3.948 3.966 -0.019 RESID 92 (L): CA 58.120 58.120 57.651 0.469 RESID 92 (L): CB 40.576 40.576 41.756 -1.180 RESID 92 (L): H 8.379 8.379 8.261 0.118 RESID 93 (Q): N 120.938 120.938 119.567 1.371 RESID 93 (Q): HA 4.553 4.553 4.126 0.427 RESID 93 (Q): CA 59.050 59.050 58.721 0.329 RESID 93 (Q): CB 27.980 27.980 28.496 -0.516 RESID 93 (Q): H 8.751 8.751 8.249 0.502 RESID 94 (D): N 122.442 122.442 117.983 4.459 RESID 94 (D): HA 4.459 4.459 4.526 -0.067 RESID 94 (D): CA 57.100 57.100 56.380 0.720 RESID 94 (D): CB 40.261 40.261 41.801 -1.540 RESID 94 (D): H 8.470 8.470 8.008 0.462 RESID 95 (A): N 120.437 120.437 120.633 -0.196 RESID 95 (A): HA 4.512 4.512 4.444 0.068 RESID 95 (A): CA 51.745 51.745 53.583 -1.838 RESID 95 (A): CB 20.020 20.020 19.686 0.334 RESID 95 (A): H 7.340 7.340 8.097 -0.757 RESID 96 (G): N 106.865 106.865 105.147 1.718 RESID 96 (G): CA 45.290 45.290 44.919 0.371 RESID 96 (G): H 7.987 7.987 7.947 0.040 RESID 97 (I): N 122.489 122.489 115.618 6.871 RESID 97 (I): HA 4.254 4.254 4.494 -0.240 RESID 97 (I): CA 58.650 58.650 57.943 0.707 RESID 97 (I): CB 37.973 37.973 40.962 -2.989 RESID 97 (I): H 8.062 8.062 7.868 0.194 RESID 98 (K): N 127.459 127.459 123.219 4.240 RESID 98 (K): HA 4.507 4.507 4.326 0.181 RESID 98 (K): CA 55.921 55.921 55.375 0.546 RESID 98 (K): CB 31.434 31.434 32.222 -0.788 RESID 98 (K): H 8.574 8.574 8.030 0.544 RESID 99 (A): N 130.423 130.423 129.555 0.868 RESID 99 (A): HA 5.764 5.764 4.631 1.133 RESID 99 (A): CA 49.211 49.211 51.931 -2.720 RESID 99 (A): CB 24.870 24.870 19.852 5.018 RESID 99 (A): H 7.813 7.813 8.353 -0.540 RESID 100 (E): N 118.988 118.988 123.973 -4.985 RESID 100 (E): HA 4.835 4.835 4.732 0.103 RESID 100 (E): CA 54.706 54.706 54.803 -0.097 RESID 100 (E): CB 35.921 35.921 33.036 2.885 RESID 100 (E): H 8.226 8.226 8.478 -0.252 RESID 101 (L): N 120.024 120.024 119.558 0.466 RESID 101 (L): HA 4.714 4.714 4.617 0.097 RESID 101 (L): CA 54.760 54.760 54.484 0.276 RESID 101 (L): CB 44.084 44.084 43.728 0.356 RESID 101 (L): H 8.478 8.478 8.400 0.078 RESID 102 (L): N 118.623 118.623 124.123 -5.500 RESID 102 (L): HA 4.034 4.034 4.504 -0.470 RESID 102 (L): CA 58.460 58.460 53.592 4.868 RESID 102 (L): CB 41.225 41.225 45.352 -4.128 RESID 102 (L): H 8.763 8.763 7.711 1.052 RESID 103 (Y): N 115.970 115.970 112.313 3.657 RESID 103 (Y): HA 4.582 4.582 4.561 0.021 RESID 103 (Y): CA 55.973 55.973 56.453 -0.480 RESID 103 (Y): CB 38.732 38.732 38.605 0.127 RESID 103 (Y): H 7.378 7.378 7.720 -0.342 RESID 104 (K): N 120.577 120.577 122.586 -2.009 RESID 104 (K): HA 4.139 4.139 4.230 -0.091 RESID 104 (K): CA 56.480 56.480 56.041 0.438 RESID 104 (K): CB 32.922 32.922 33.246 -0.324 RESID 104 (K): H 7.906 7.906 7.791 0.115 RESID 110 (L): HA 4.029 4.029 3.911 0.118 RESID 112 (Q): HA 3.999 3.999 4.028 -0.029 RESID 113 (L): N 120.147 120.147 119.476 0.671 RESID 113 (L): HA 3.983 3.983 4.190 -0.207 RESID 113 (L): CA 58.420 58.420 58.503 -0.083 RESID 113 (L): CB 40.593 40.593 41.179 -0.586 RESID 113 (L): H 8.365 8.365 8.750 -0.385 RESID 114 (Q): N 119.995 119.995 118.660 1.335 RESID 114 (Q): HA 4.037 4.037 4.025 0.012 RESID 114 (Q): CA 58.970 58.970 58.889 0.081 RESID 114 (Q): CB 28.190 28.190 28.061 0.129 RESID 114 (Q): H 8.126 8.126 8.001 0.125 RESID 115 (Y): N 120.358 120.358 119.940 0.418 RESID 115 (Y): HA 4.295 4.295 4.235 0.060 RESID 115 (Y): CA 61.030 61.030 61.580 -0.550 RESID 115 (Y): CB 37.769 37.769 38.556 -0.787 RESID 115 (Y): H 7.819 7.819 7.988 -0.169 RESID 116 (C): N 116.264 116.264 117.552 -1.288 RESID 116 (C): HA 3.816 3.816 4.053 -0.237 RESID 116 (C): CA 64.230 64.230 62.113 2.117 RESID 116 (C): CB 27.320 27.320 28.284 -0.964 RESID 116 (C): H 7.710 7.710 8.702 -0.992 RESID 117 (E): N 119.526 119.526 119.549 -0.023 RESID 117 (E): HA 3.848 3.848 4.090 -0.242 RESID 117 (E): CA 59.150 59.150 59.085 0.065 RESID 117 (E): CB 29.700 29.700 29.713 -0.013 RESID 117 (E): H 7.912 7.912 8.323 -0.411 RESID 118 (E): N 119.875 119.875 117.707 2.168 RESID 118 (E): HA 3.969 3.969 4.134 -0.165 RESID 118 (E): CA 58.780 58.780 58.462 0.318 RESID 118 (E): CB 29.810 29.810 29.616 0.194 RESID 118 (E): H 7.988 7.988 7.855 0.133 RESID 119 (A): N 119.118 119.118 120.724 -1.606 RESID 119 (A): HA 4.166 4.166 4.243 -0.077 RESID 119 (A): CA 52.654 52.654 53.279 -0.625 RESID 119 (A): CB 19.080 19.080 19.573 -0.493 RESID 119 (A): H 8.137 8.137 7.618 0.519 RESID 120 (G): N 106.604 106.604 107.408 -0.804 RESID 120 (G): CA 46.377 46.377 44.510 1.867 RESID 120 (G): H 7.550 7.550 8.044 -0.494 RESID 121 (I): N 124.026 124.026 118.370 5.656 RESID 121 (I): HA 4.011 4.011 4.399 -0.388 RESID 121 (I): CA 63.050 63.050 61.577 1.473 RESID 121 (I): CB 40.051 40.051 35.963 4.088 RESID 121 (I): H 7.918 7.918 8.018 -0.100 RESID 123 (L): N 119.541 119.541 117.122 2.419 RESID 123 (L): HA 5.503 5.503 4.646 0.857 RESID 123 (L): CA 53.686 53.686 53.565 0.121 RESID 123 (L): CB 47.057 47.057 44.557 2.499 RESID 123 (L): H 6.973 6.973 7.814 -0.841 RESID 124 (V): N 119.580 119.580 119.584 -0.004 RESID 124 (V): HA 5.036 5.036 4.981 0.055 RESID 124 (V): CA 59.580 59.580 59.653 -0.073 RESID 124 (V): CB 35.257 35.257 36.132 -0.875 RESID 124 (V): H 8.823 8.823 8.542 0.281 RESID 125 (A): N 130.810 130.810 125.289 5.521 RESID 125 (A): HA 5.156 5.156 4.904 0.252 RESID 125 (A): CA 49.195 49.195 51.231 -2.036 RESID 125 (A): CB 20.060 20.060 22.227 -2.167 RESID 125 (A): H 9.083 9.083 8.900 0.183 RESID 126 (I): N 124.925 124.925 124.310 0.615 RESID 126 (I): HA 4.503 4.503 4.345 0.158 RESID 126 (I): CA 60.960 60.960 60.772 0.188 RESID 126 (I): CB 39.805 39.805 39.485 0.320 RESID 126 (I): H 9.564 9.564 7.644 1.920 RESID 127 (I): HA 4.643 4.643 4.318 0.325 RESID 127 (I): CA 59.440 59.440 60.974 -1.534 RESID 127 (I): CB 41.002 41.002 40.064 0.938 RESID 129 (E): N 121.547 121.547 116.708 4.839 RESID 129 (E): HA 3.948 3.948 4.214 -0.266 RESID 129 (E): CA 60.400 60.400 57.227 3.173 RESID 129 (E): CB 30.302 30.302 29.047 1.255 RESID 129 (E): H 9.035 9.035 8.060 0.975 RESID 130 (Q): N 120.221 120.221 119.454 0.767 RESID 130 (Q): HA 3.877 3.877 4.072 -0.195 RESID 130 (Q): CA 58.420 58.420 59.327 -0.907 RESID 130 (Q): CB 28.400 28.400 28.664 -0.264 RESID 130 (Q): H 8.914 8.914 8.459 0.455 RESID 131 (E): N 120.680 120.680 119.403 1.277 RESID 131 (E): HA 3.939 3.939 4.190 -0.251 RESID 131 (E): CA 61.210 61.210 58.964 2.246 RESID 131 (E): CB 28.170 28.170 29.089 -0.919 RESID 131 (E): H 8.871 8.871 8.740 0.131 RESID 132 (L): N 118.303 118.303 118.245 0.058 RESID 132 (L): HA 4.362 4.362 4.177 0.185 RESID 132 (L): CA 56.116 56.116 57.699 -1.583 RESID 132 (L): CB 41.823 41.823 41.011 0.812 RESID 132 (L): H 8.152 8.152 8.293 -0.141 RESID 133 (K): N 120.924 120.924 118.037 2.887 RESID 133 (K): HA 4.081 4.081 4.119 -0.038 RESID 133 (K): CA 59.580 59.580 58.834 0.746 RESID 133 (K): CB 32.472 32.472 32.565 -0.093 RESID 133 (K): H 7.631 7.631 7.492 0.139 RESID 134 (D): N 118.256 118.256 117.388 0.868 RESID 134 (D): HA 4.669 4.669 4.616 0.053 RESID 134 (D): CA 55.151 55.151 55.624 -0.473 RESID 134 (D): CB 41.381 41.381 42.001 -0.620 RESID 134 (D): H 7.985 7.985 7.617 0.368 RESID 135 (G): N 109.383 109.383 106.471 2.912 RESID 135 (G): CA 46.563 46.563 45.552 1.011 RESID 135 (G): H 8.019 8.019 8.133 -0.114 RESID 136 (V): N 117.112 117.112 120.432 -3.320 RESID 136 (V): HA 4.903 4.903 4.051 0.852 RESID 136 (V): CA 59.950 59.950 63.365 -3.415 RESID 136 (V): CB 35.885 35.885 33.197 2.688 RESID 136 (V): H 8.229 8.229 8.241 -0.012 RESID 137 (I): N 121.971 121.971 119.073 2.898 RESID 137 (I): HA 4.174 4.174 4.271 -0.097 RESID 137 (I): CA 58.560 58.560 59.639 -1.079 RESID 137 (I): CB 40.789 40.789 39.969 0.820 RESID 137 (I): H 8.975 8.975 8.068 0.907 RESID 138 (K): N 126.613 126.613 126.597 0.016 RESID 138 (K): HA 4.924 4.924 5.166 -0.242 RESID 138 (K): CA 55.715 55.715 54.256 1.459 RESID 138 (K): CB 33.217 33.217 34.642 -1.425 RESID 138 (K): H 7.726 7.726 8.526 -0.800 RESID 139 (L): N 129.177 129.177 124.919 4.258 RESID 139 (L): HA 5.203 5.203 4.830 0.373 RESID 139 (L): CA 53.290 53.290 53.352 -0.062 RESID 139 (L): CB 44.760 44.760 44.728 0.032 RESID 139 (L): H 9.404 9.404 8.892 0.512 RESID 140 (R): N 128.243 128.243 126.823 1.420 RESID 140 (R): HA 5.262 5.262 4.592 0.670 RESID 140 (R): CA 53.685 53.685 55.699 -2.014 RESID 140 (R): CB 27.990 27.990 30.884 -2.894 RESID 140 (R): H 9.540 9.540 8.416 1.124 RESID 142 (V): N 129.670 129.670 121.811 7.859 RESID 142 (V): HA 3.547 3.547 3.774 -0.227 RESID 142 (V): CA 65.950 65.950 65.468 0.482 RESID 142 (V): CB 32.688 32.688 31.031 1.657 RESID 142 (V): H 8.336 8.336 8.041 0.295 RESID 143 (T): N 111.061 111.061 113.598 -2.537 RESID 143 (T): HA 4.157 4.157 4.166 -0.009 RESID 143 (T): CA 69.400 69.400 64.332 5.068 RESID 143 (T): CB 70.020 70.020 68.886 1.134 RESID 143 (T): H 8.248 8.248 7.823 0.425 RESID 144 (S): N 115.158 115.158 115.961 -0.803 RESID 144 (S): HA 4.514 4.514 4.366 0.148 RESID 144 (S): CA 58.370 58.370 60.675 -2.305 RESID 144 (S): CB 64.500 64.500 63.694 0.806 RESID 144 (S): H 7.812 7.812 8.270 -0.458 RESID 145 (R): N 116.527 116.527 119.578 -3.051 RESID 145 (R): HA 3.826 3.826 4.507 -0.681 RESID 145 (R): CA 58.300 58.300 56.140 2.160 RESID 145 (R): CB 28.200 28.200 31.819 -3.619 RESID 145 (R): H 7.836 7.836 7.929 -0.093 RESID 146 (E): N 119.889 119.889 115.570 4.319 RESID 146 (E): HA 4.269 4.269 4.393 -0.124 RESID 146 (E): CA 56.930 56.930 56.875 0.055 RESID 146 (E): CB 31.638 31.638 32.574 -0.936 RESID 146 (E): H 7.675 7.675 8.431 -0.756 RESID 147 (E): N 124.286 124.286 119.312 4.974 RESID 147 (E): HA 5.319 5.319 4.909 0.410 RESID 147 (E): CA 54.935 54.935 55.554 -0.619 RESID 147 (E): CB 33.740 33.740 33.238 0.502 RESID 147 (E): H 8.602 8.602 8.148 0.454 RESID 148 (V): N 120.587 120.587 123.013 -2.426 RESID 148 (V): HA 4.534 4.534 4.484 0.050 RESID 148 (V): CA 59.660 59.660 59.725 -0.065 RESID 148 (V): CB 35.690 35.690 36.250 -0.560 RESID 148 (V): H 8.536 8.536 8.180 0.356 RESID 149 (D): N 125.031 125.031 125.879 -0.848 RESID 149 (D): HA 5.154 5.154 4.981 0.173 RESID 149 (D): CA 53.913 53.913 53.341 0.572 RESID 149 (D): CB 40.781 40.781 42.067 -1.286 RESID 149 (D): H 8.411 8.411 8.277 0.134 RESID 150 (V): N 123.264 123.264 120.892 2.372 RESID 150 (V): HA 4.400 4.400 4.713 -0.313 RESID 150 (V): CA 59.640 59.640 59.249 0.391 RESID 150 (V): CB 35.025 35.025 35.755 -0.730 RESID 150 (V): H 9.061 9.061 8.908 0.153 RESID 151 (R): N 125.112 125.112 120.049 5.063 RESID 151 (R): HA 4.408 4.408 4.659 -0.251 RESID 151 (R): CA 57.110 57.110 55.135 1.975 RESID 151 (R): CB 29.890 29.890 30.358 -0.468 RESID 151 (R): H 9.048 9.048 8.571 0.477 RESID 152 (R): N 124.828 124.828 118.457 6.371 RESID 152 (R): HA 3.666 3.666 3.827 -0.161 RESID 152 (R): CA 60.030 60.030 59.862 0.168 RESID 152 (R): CB 30.010 30.010 28.253 1.757 RESID 152 (R): H 8.582 8.582 8.561 0.021 RESID 153 (E): N 116.730 116.730 118.642 -1.912 RESID 153 (E): HA 4.200 4.200 4.032 0.168 RESID 153 (E): CA 58.970 58.970 59.616 -0.646 RESID 153 (E): CB 28.580 28.580 29.326 -0.746 RESID 153 (E): H 9.924 9.924 8.029 1.895 RESID 154 (D): N 119.318 119.318 118.516 0.802 RESID 154 (D): HA 5.018 5.018 4.484 0.534 RESID 154 (D): CA 54.392 54.392 56.487 -2.095 RESID 154 (D): CB 42.290 42.290 40.276 2.014 RESID 154 (D): H 7.758 7.758 8.672 -0.914 RESID 155 (L): N 121.863 121.863 120.925 0.938 RESID 155 (L): HA 3.815 3.815 4.144 -0.329 RESID 155 (L): CA 59.170 59.170 57.955 1.215 RESID 155 (L): CB 42.628 42.628 41.597 1.031 RESID 155 (L): H 7.315 7.315 7.664 -0.349 RESID 156 (V): N 118.555 118.555 117.645 0.910 RESID 156 (V): HA 3.255 3.255 3.693 -0.438 RESID 156 (V): CA 67.660 67.660 66.533 1.127 RESID 156 (V): CB 31.230 31.230 31.053 0.177 RESID 156 (V): H 8.490 8.490 7.888 0.602 RESID 157 (E): N 118.568 118.568 119.781 -1.213 RESID 157 (E): HA 3.910 3.910 4.010 -0.100 RESID 157 (E): CA 59.420 59.420 59.833 -0.413 RESID 157 (E): H 8.138 8.138 7.983 0.155 RESID 158 (E): N 118.484 118.484 120.160 -1.676 RESID 158 (E): HA 4.140 4.140 4.093 0.047 RESID 158 (E): CA 57.290 57.290 59.495 -2.204 RESID 158 (E): CB 29.474 29.474 29.917 -0.443 RESID 158 (E): H 8.138 8.138 8.197 -0.059 RESID 159 (I): N 119.508 119.508 116.759 2.749 RESID 159 (I): HA 3.428 3.428 3.770 -0.342 RESID 159 (I): CA 65.890 65.890 65.013 0.877 RESID 159 (I): CB 30.000 30.000 37.463 -7.463 RESID 159 (I): H 8.482 8.482 7.788 0.694 RESID 160 (K): N 121.513 121.513 119.818 1.695 RESID 160 (K): HA 3.778 3.778 3.984 -0.206 RESID 160 (K): CA 60.850 60.850 59.502 1.348 RESID 160 (K): CB 32.250 32.250 32.088 0.162 RESID 160 (K): H 8.424 8.424 8.048 0.376 RESID 161 (R): N 118.966 118.966 118.239 0.727 RESID 161 (R): HA 4.069 4.069 4.093 -0.024 RESID 161 (R): CA 59.330 59.330 59.110 0.220 RESID 161 (R): CB 30.892 30.892 30.224 0.668 RESID 161 (R): H 8.248 8.248 7.683 0.565 RESID 162 (R): N 117.033 117.033 118.468 -1.435 RESID 162 (R): HA 4.242 4.242 4.225 0.017 RESID 162 (R): CA 58.058 58.058 58.571 -0.513 RESID 162 (R): CB 31.790 31.790 30.744 1.046 RESID 162 (R): H 7.811 7.811 8.171 -0.360 RESID 163 (T): N 108.588 108.588 113.542 -4.954 RESID 163 (T): HA 4.549 4.549 4.426 0.123 RESID 163 (T): CA 61.820 61.820 62.608 -0.788 RESID 163 (T): CB 70.020 70.020 68.916 1.104 RESID 163 (T): H 7.831 7.831 8.137 -0.306 RESID 164 (G): N 110.640 110.640 110.215 0.425 RESID 164 (G): CA 45.713 45.713 45.066 0.647 RESID 164 (G): H 7.847 7.847 7.210 0.637 RESID 165 (Q): N 120.993 120.993 122.680 -1.687 RESID 165 (Q): HA 3.942 3.942 4.731 -0.789 RESID 165 (Q): CA 56.077 56.077 53.242 2.835 RESID 165 (Q): CB 29.569 29.569 30.404 -0.835 RESID 165 (Q): H 8.141 8.141 8.287 -0.146 RESID 167 (L): N 122.540 122.540 121.497 1.043 RESID 167 (L): H 8.370 8.370 7.659 0.711 RESID 168 (S): N 116.635 116.635 116.112 0.523 RESID 168 (S): H 8.269 8.269 8.298 -0.029 RESID 169 (I): N 122.767 122.767 124.201 -1.434 RESID 169 (I): H 8.165 8.165 8.420 -0.255 N HA C CA CB H RESID 3 (R): 1.221 0.080 ----- -0.302 -0.260 0.108 RESID 4 (A): 0.177 0.068 ----- 0.125 -0.007 -0.381 RESID 5 (A): -0.424 0.031 ----- -0.022 0.181 -0.394 RESID 6 (L): 3.558 0.036 ----- -0.146 0.675 0.026 RESID 7 (E): -1.022 0.008 ----- -0.247 -0.253 0.161 RESID 8 (E): 1.947 0.118 ----- 0.183 0.329 -0.249 RESID 9 (L): -1.273 0.087 ----- 0.355 -0.149 0.257 RESID 10 (V): 1.292 -0.068 ----- 0.846 0.335 0.219 RESID 11 (K): 2.493 0.122 ----- -0.074 0.013 0.224 RESID 12 (L): 3.030 0.069 ----- 0.493 0.130 0.607 RESID 13 (Q): 2.087 0.271 ----- -1.826 -1.731 0.816 RESID 14 (G): 1.514 ----- ----- 0.715 ----- 0.103 RESID 15 (E): 1.137 0.247 ----- -0.826 0.073 0.052 RESID 16 (R): 3.564 0.098 ----- -0.428 -0.944 0.293 RESID 17 (V): -0.329 -0.142 ----- 0.756 0.547 0.404 RESID 18 (R): 0.420 -0.051 ----- 0.316 0.546 -0.568 RESID 19 (G): -0.930 ----- ----- 0.340 ----- 0.489 RESID 20 (L): 2.973 -0.336 ----- 0.270 0.784 0.249 RESID 21 (K): -1.749 0.215 ----- 0.173 0.556 -0.556 RESID 22 (Q): 3.969 -0.090 ----- 0.564 -0.429 0.750 RESID 23 (Q): -1.789 0.004 ----- -1.657 -0.418 -0.064 RESID 24 (K): 1.431 -0.588 ----- 1.367 -4.881 -0.288 RESID 25 (A): -1.820 0.249 ----- -1.264 4.656 -0.381 RESID 26 (S): -1.658 0.200 ----- -2.875 0.103 0.053 RESID 27 (A): 7.332 0.059 ----- 1.732 1.711 0.643 RESID 28 (E): -2.863 0.030 ----- 0.072 -0.676 0.705 RESID 29 (L): 6.843 0.040 ----- -0.141 0.667 -0.512 RESID 30 (I): -1.841 -0.114 ----- 0.457 0.190 0.095 RESID 31 (E): -0.941 -0.056 ----- 0.078 -0.026 -0.110 RESID 32 (E): 0.733 0.087 ----- -0.246 0.243 -0.196 RESID 33 (E): 0.938 0.064 ----- -0.885 -1.464 -0.272 RESID 34 (V): 8.206 -0.016 ----- 0.350 1.135 1.137 RESID 35 (A): 0.521 0.064 ----- 0.641 -1.077 0.192 RESID 36 (K): -1.816 -0.052 ----- 0.429 0.516 0.016 RESID 37 (L): 1.553 -0.096 ----- 0.042 0.795 -0.549 RESID 38 (L): -1.974 0.068 ----- -0.203 -0.154 0.891 RESID 39 (K): 1.787 0.128 ----- -0.234 0.403 0.187 RESID 40 (L): 0.822 0.178 ----- -0.306 1.429 0.022 RESID 41 (K): -1.140 -0.100 ----- 0.703 0.581 0.406 RESID 42 (A): 0.458 -0.060 ----- -0.039 -0.395 0.255 RESID 43 (Q): -1.793 0.024 ----- -0.378 1.024 -0.289 RESID 44 (L): 1.901 0.157 ----- -0.590 -0.050 -0.115 RESID 45 (G): 1.359 ----- ----- 0.522 ----- 0.117 RESID 46 (P): ----- -0.131 ----- 0.519 -0.039 ----- RESID 47 (D): -3.324 -0.280 ----- 0.978 -1.267 -0.120 RESID 48 (E): 1.784 -0.440 ----- 0.850 -0.400 0.009 RESID 49 (S): -0.448 0.226 ----- -1.163 0.614 0.101 RESID 50 (K): -0.086 0.384 ----- -1.954 -2.384 0.296 RESID 51 (Q): 5.803 -0.288 ----- 2.239 -1.675 0.047 RESID 52 (K): 1.543 0.080 ----- 0.733 -0.037 -0.160 RESID 53 (F): 3.460 0.245 ----- -0.286 1.218 0.645 RESID 54 (V): 2.468 -0.029 ----- -0.576 0.917 0.851 RESID 55 (L): 1.589 -0.182 ----- 0.107 -0.011 0.008 RESID 56 (K): 2.983 0.283 ----- -0.894 0.117 -0.062 RESID 57 (T): 0.431 -0.323 ----- -0.752 1.371 -0.277 RESID 59 (K): 2.674 -0.195 ----- 0.066 -0.283 -0.157 RESID 60 (A): -2.706 -0.123 ----- 0.568 -0.033 -0.057 RESID 61 (L): -1.130 -0.022 ----- -0.039 -0.419 0.350 RESID 62 (E): 0.029 -0.229 ----- 1.766 -0.447 0.186 RESID 64 (K): -0.434 -0.208 ----- 0.199 -3.975 -0.210 RESID 65 (I): 2.578 -0.096 ----- 0.209 -1.147 -0.203 RESID 66 (R): -0.792 -0.052 ----- 1.044 2.589 -0.114 RESID 67 (T): -0.295 0.062 ----- -0.871 0.043 0.379 RESID 68 (T): -0.117 0.152 ----- -2.622 0.164 -0.538 RESID 69 (E): 3.512 -0.125 ----- -0.452 -0.773 0.038 RESID 70 (T): 4.804 -0.929 ----- 2.468 -0.730 0.410 RESID 71 (Q): -1.891 -0.048 ----- -1.286 1.747 0.008 RESID 72 (V): 3.130 -0.098 ----- -0.693 -0.035 -0.022 RESID 73 (L): 8.099 0.350 ----- -1.258 -1.675 0.257 RESID 74 (V): 6.865 -0.151 ----- 2.359 -0.776 0.501 RESID 75 (A): 3.608 0.276 ----- 0.404 1.608 0.384 RESID 76 (S): -2.370 -0.030 ----- 0.330 0.500 -0.234 RESID 77 (A): -0.614 0.053 ----- -0.291 0.016 0.476 RESID 78 (Q): -1.457 0.191 ----- -0.737 1.009 -0.281 RESID 81 (L): ----- 0.165 ----- -8.576 -1.683 ----- RESID 82 (L): ----- 0.462 ----- ----- ----- ----- RESID 83 (E): ----- -0.097 ----- ----- ----- ----- RESID 85 (R): 1.691 -0.165 ----- 1.435 2.256 -0.032 RESID 86 (L): -0.484 -0.181 ----- -0.302 -0.137 -0.252 RESID 87 (K): 0.807 0.026 ----- 0.329 0.961 0.198 RESID 88 (L): -0.461 0.211 ----- -0.850 -0.874 -0.333 RESID 89 (V): -0.006 -0.162 ----- 0.406 0.076 0.312 RESID 90 (S): -1.272 0.104 ----- -0.427 0.140 0.065 RESID 91 (E): ----- 0.036 ----- -0.200 0.558 ----- RESID 92 (L): 0.554 -0.019 ----- 0.469 -1.180 0.118 RESID 93 (Q): 1.371 0.427 ----- 0.329 -0.516 0.502 RESID 94 (D): 4.459 -0.067 ----- 0.720 -1.540 0.462 RESID 95 (A): -0.196 0.068 ----- -1.838 0.334 -0.757 RESID 96 (G): 1.718 ----- ----- 0.371 ----- 0.040 RESID 97 (I): 6.871 -0.240 ----- 0.707 -2.989 0.194 RESID 98 (K): 4.240 0.181 ----- 0.546 -0.788 0.544 RESID 99 (A): 0.868 1.133 ----- -2.720 5.018 -0.540 RESID 100 (E): -4.985 0.103 ----- -0.097 2.885 -0.252 RESID 101 (L): 0.466 0.097 ----- 0.276 0.356 0.078 RESID 102 (L): -5.500 -0.470 ----- 4.868 -4.128 1.052 RESID 103 (Y): 3.657 0.021 ----- -0.480 0.127 -0.342 RESID 104 (K): -2.009 -0.091 ----- 0.438 -0.324 0.115 RESID 110 (L): ----- 0.118 ----- ----- ----- ----- RESID 112 (Q): ----- -0.029 ----- ----- ----- ----- RESID 113 (L): 0.671 -0.207 ----- -0.083 -0.586 -0.385 RESID 114 (Q): 1.335 0.012 ----- 0.081 0.129 0.125 RESID 115 (Y): 0.418 0.060 ----- -0.550 -0.787 -0.169 RESID 116 (C): -1.288 -0.237 ----- 2.117 -0.964 -0.992 RESID 117 (E): -0.023 -0.242 ----- 0.065 -0.013 -0.411 RESID 118 (E): 2.168 -0.165 ----- 0.318 0.194 0.133 RESID 119 (A): -1.606 -0.077 ----- -0.625 -0.493 0.519 RESID 120 (G): -0.804 ----- ----- 1.867 ----- -0.494 RESID 121 (I): 5.656 -0.388 ----- 1.473 4.088 -0.100 RESID 123 (L): 2.419 0.857 ----- 0.121 2.499 -0.841 RESID 124 (V): -0.004 0.055 ----- -0.073 -0.875 0.281 RESID 125 (A): 5.521 0.252 ----- -2.036 -2.167 0.183 RESID 126 (I): 0.615 0.158 ----- 0.188 0.320 1.920 RESID 127 (I): ----- 0.325 ----- -1.534 0.938 ----- RESID 129 (E): 4.839 -0.266 ----- 3.173 1.255 0.975 RESID 130 (Q): 0.767 -0.195 ----- -0.907 -0.264 0.455 RESID 131 (E): 1.277 -0.251 ----- 2.246 -0.919 0.131 RESID 132 (L): 0.058 0.185 ----- -1.583 0.812 -0.141 RESID 133 (K): 2.887 -0.038 ----- 0.746 -0.093 0.139 RESID 134 (D): 0.868 0.053 ----- -0.473 -0.620 0.368 RESID 135 (G): 2.912 ----- ----- 1.011 ----- -0.114 RESID 136 (V): -3.320 0.852 ----- -3.415 2.688 -0.012 RESID 137 (I): 2.898 -0.097 ----- -1.079 0.820 0.907 RESID 138 (K): 0.016 -0.242 ----- 1.459 -1.425 -0.800 RESID 139 (L): 4.258 0.373 ----- -0.062 0.032 0.512 RESID 140 (R): 1.420 0.670 ----- -2.014 -2.894 1.124 RESID 142 (V): 7.859 -0.227 ----- 0.482 1.657 0.295 RESID 143 (T): -2.537 -0.009 ----- 5.068 1.134 0.425 RESID 144 (S): -0.803 0.148 ----- -2.305 0.806 -0.458 RESID 145 (R): -3.051 -0.681 ----- 2.160 -3.619 -0.093 RESID 146 (E): 4.319 -0.124 ----- 0.055 -0.936 -0.756 RESID 147 (E): 4.974 0.410 ----- -0.619 0.502 0.454 RESID 148 (V): -2.426 0.050 ----- -0.065 -0.560 0.356 RESID 149 (D): -0.848 0.173 ----- 0.572 -1.286 0.134 RESID 150 (V): 2.372 -0.313 ----- 0.391 -0.730 0.153 RESID 151 (R): 5.063 -0.251 ----- 1.975 -0.468 0.477 RESID 152 (R): 6.371 -0.161 ----- 0.168 1.757 0.021 RESID 153 (E): -1.912 0.168 ----- -0.646 -0.746 1.895 RESID 154 (D): 0.802 0.534 ----- -2.095 2.014 -0.914 RESID 155 (L): 0.938 -0.329 ----- 1.215 1.031 -0.349 RESID 156 (V): 0.910 -0.438 ----- 1.127 0.177 0.602 RESID 157 (E): -1.213 -0.100 ----- -0.413 ----- 0.155 RESID 158 (E): -1.676 0.047 ----- -2.204 -0.443 -0.059 RESID 159 (I): 2.749 -0.342 ----- 0.877 -7.463 0.694 RESID 160 (K): 1.695 -0.206 ----- 1.348 0.162 0.376 RESID 161 (R): 0.727 -0.024 ----- 0.220 0.668 0.565 RESID 162 (R): -1.435 0.017 ----- -0.513 1.046 -0.360 RESID 163 (T): -4.954 0.123 ----- -0.788 1.104 -0.306 RESID 164 (G): 0.425 ----- ----- 0.647 ----- 0.637 RESID 165 (Q): -1.687 -0.789 ----- 2.835 -0.835 -0.146 RESID 167 (L): 1.043 ----- ----- ----- ----- 0.711 RESID 168 (S): 0.523 ----- ----- ----- ----- -0.029 RESID 169 (I): -1.434 ----- ----- ----- ----- -0.255 DATA CS_STAT_INFO N RMS: 2.860 ppm Count: 145 Average Difference: -1.000 +/- 2.688 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 157 Average Difference: 0.002 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.451 ppm Count: 146 Average Difference: -0.040 +/- 1.455 ppm DATA CS_STAT_INFO CB RMS: 1.558 ppm Count: 138 Average Difference: 0.023 +/- 1.564 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 145 Average Difference: -0.107 +/- 0.472 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.329 120.329 121.368 -1.039 RESID 2 (E): HA 4.142 4.142 4.386 -0.244 RESID 2 (E): CA 59.070 59.070 56.356 2.714 RESID 2 (E): CB 29.500 29.500 30.597 -1.097 RESID 2 (E): H 8.498 8.498 8.475 0.024 RESID 3 (R): N 121.547 121.547 120.696 0.851 RESID 3 (R): HA 4.024 4.024 4.036 -0.012 RESID 3 (R): CA 59.240 59.240 58.822 0.418 RESID 3 (R): CB 29.950 29.950 29.555 0.395 RESID 3 (R): H 8.238 8.238 8.545 -0.307 RESID 4 (A): N 121.449 121.449 121.300 0.149 RESID 4 (A): HA 4.203 4.203 4.243 -0.040 RESID 4 (A): CA 55.039 55.039 55.309 -0.270 RESID 4 (A): CB 17.910 17.910 18.107 -0.197 RESID 4 (A): H 8.068 8.068 8.308 -0.240 RESID 5 (A): N 121.000 121.000 120.758 0.242 RESID 5 (A): HA 4.218 4.218 4.106 0.112 RESID 5 (A): CA 54.743 54.743 54.676 0.067 RESID 5 (A): CB 18.410 18.410 17.999 0.411 RESID 5 (A): H 7.831 7.831 7.992 -0.161 RESID 6 (L): N 121.402 121.402 119.949 1.453 RESID 6 (L): HA 4.161 4.161 3.902 0.259 RESID 6 (L): CA 57.950 57.950 57.741 0.209 RESID 6 (L): CB 42.041 42.041 40.970 1.071 RESID 6 (L): H 7.919 7.919 7.824 0.095 RESID 7 (E): N 119.203 119.203 118.383 0.820 RESID 7 (E): HA 3.858 3.858 3.870 -0.012 RESID 7 (E): CA 60.230 60.230 60.087 0.144 RESID 7 (E): CB 29.540 29.540 29.302 0.238 RESID 7 (E): H 8.706 8.706 8.661 0.045 RESID 8 (E): N 120.194 120.194 120.362 -0.168 RESID 8 (E): HA 4.195 4.195 3.981 0.214 RESID 8 (E): CA 59.170 59.170 59.522 -0.352 RESID 8 (E): CB 29.460 29.460 29.451 0.009 RESID 8 (E): H 7.761 7.761 7.808 -0.047 RESID 9 (L): N 120.526 120.526 119.868 0.658 RESID 9 (L): HA 4.164 4.164 4.016 0.148 RESID 9 (L): CA 58.120 58.120 58.247 -0.127 RESID 9 (L): CB 41.788 41.788 41.982 -0.194 RESID 9 (L): H 7.913 7.913 8.289 -0.376 RESID 10 (V): N 120.804 120.804 119.715 1.089 RESID 10 (V): HA 3.457 3.457 3.406 0.051 RESID 10 (V): CA 67.030 67.030 67.261 -0.231 RESID 10 (V): CB 32.047 32.047 31.302 0.745 RESID 10 (V): H 8.570 8.570 7.741 0.829 RESID 11 (K): N 123.175 123.175 120.400 2.775 RESID 11 (K): HA 4.044 4.044 3.953 0.091 RESID 11 (K): CA 59.870 59.870 59.958 -0.088 RESID 11 (K): CB 32.392 32.392 32.338 0.054 RESID 11 (K): H 7.909 7.909 7.717 0.192 RESID 12 (L): N 120.772 120.772 117.302 3.470 RESID 12 (L): HA 4.106 4.106 4.074 0.032 RESID 12 (L): CA 57.920 57.920 57.617 0.303 RESID 12 (L): CB 41.837 41.837 41.667 0.170 RESID 12 (L): H 8.436 8.436 7.743 0.693 RESID 13 (Q): N 121.677 121.677 119.782 1.895 RESID 13 (Q): HA 4.334 4.334 4.331 0.003 RESID 13 (Q): CA 57.400 57.400 59.496 -2.096 RESID 13 (Q): CB 26.520 26.520 28.387 -1.867 RESID 13 (Q): H 8.710 8.710 7.459 1.251 RESID 14 (G): N 109.543 109.543 107.295 2.248 RESID 14 (G): CA 47.563 47.563 46.731 0.832 RESID 14 (G): H 8.714 8.714 8.752 -0.038 RESID 15 (E): N 123.144 123.144 121.937 1.207 RESID 15 (E): HA 4.148 4.148 4.031 0.117 RESID 15 (E): CA 58.970 58.970 59.485 -0.515 RESID 15 (E): CB 29.460 29.460 29.538 -0.078 RESID 15 (E): H 7.913 7.913 7.962 -0.049 RESID 16 (R): N 123.135 123.135 120.088 3.047 RESID 16 (R): HA 4.138 4.138 4.088 0.050 RESID 16 (R): CA 58.970 58.970 59.346 -0.376 RESID 16 (R): CB 29.400 29.400 30.386 -0.986 RESID 16 (R): H 8.104 8.104 7.767 0.337 RESID 17 (V): N 119.501 119.501 119.178 0.323 RESID 17 (V): HA 3.413 3.413 3.678 -0.265 RESID 17 (V): CA 67.450 67.450 66.359 1.091 RESID 17 (V): CB 32.058 32.058 31.927 0.131 RESID 17 (V): H 8.192 8.192 7.877 0.315 RESID 18 (R): N 119.372 119.372 118.940 0.432 RESID 18 (R): HA 3.934 3.934 4.033 -0.099 RESID 18 (R): CA 60.060 60.060 59.987 0.073 RESID 18 (R): CB 30.272 30.272 29.959 0.313 RESID 18 (R): H 7.980 7.980 7.981 -0.001 RESID 19 (G): N 107.241 107.241 107.642 -0.401 RESID 19 (G): CA 47.362 47.362 46.996 0.366 RESID 19 (G): H 8.362 8.362 8.192 0.170 RESID 20 (L): N 122.627 122.627 120.534 2.093 RESID 20 (L): HA 4.049 4.049 4.410 -0.361 RESID 20 (L): CA 57.890 57.890 57.186 0.704 RESID 20 (L): CB 42.420 42.420 41.921 0.499 RESID 20 (L): H 8.049 8.049 8.446 -0.397 RESID 21 (K): N 118.255 118.255 120.564 -2.309 RESID 21 (K): HA 4.058 4.058 3.852 0.206 RESID 21 (K): CA 60.010 60.010 59.705 0.305 RESID 21 (K): CB 32.594 32.594 32.126 0.468 RESID 21 (K): H 8.123 8.123 8.224 -0.101 RESID 22 (Q): N 121.183 121.183 117.551 3.632 RESID 22 (Q): HA 4.087 4.087 4.169 -0.082 RESID 22 (Q): CA 58.760 58.760 58.259 0.501 RESID 22 (Q): CB 28.600 28.600 29.074 -0.474 RESID 22 (Q): H 8.234 8.234 7.691 0.543 RESID 23 (Q): N 116.219 116.219 117.843 -1.624 RESID 23 (Q): HA 4.263 4.263 4.258 0.005 RESID 23 (Q): CA 55.678 55.678 57.334 -1.656 RESID 23 (Q): CB 29.270 29.270 29.684 -0.414 RESID 23 (Q): H 7.820 7.820 7.812 0.008 RESID 24 (K): N 117.349 117.349 116.640 0.709 RESID 24 (K): HA 3.912 3.912 4.479 -0.567 RESID 24 (K): CA 57.030 57.030 55.705 1.325 RESID 24 (K): CB 28.850 28.850 33.532 -4.682 RESID 24 (K): H 7.884 7.884 7.975 -0.091 RESID 25 (A): N 119.909 119.909 122.277 -2.368 RESID 25 (A): HA 4.279 4.279 4.136 0.143 RESID 25 (A): CA 52.020 52.020 53.308 -1.288 RESID 25 (A): CB 21.320 21.320 18.282 3.038 RESID 25 (A): H 7.620 7.620 7.913 -0.293 RESID 26 (S): N 113.188 113.188 115.136 -1.948 RESID 26 (S): HA 4.244 4.244 4.202 0.042 RESID 26 (S): CA 58.390 58.390 59.011 -0.621 RESID 26 (S): CB 63.830 63.830 63.100 0.730 RESID 26 (S): H 8.228 8.228 8.509 -0.281 RESID 27 (A): N 127.550 127.550 123.445 4.105 RESID 27 (A): HA 3.984 3.984 3.932 0.052 RESID 27 (A): CA 55.582 55.582 54.297 1.285 RESID 27 (A): CB 18.770 18.770 17.109 1.661 RESID 27 (A): H 8.769 8.769 8.464 0.305 RESID 28 (E): N 117.317 117.317 119.777 -2.460 RESID 28 (E): HA 4.074 4.074 4.134 -0.060 RESID 28 (E): CA 59.700 59.700 59.150 0.550 RESID 28 (E): CB 29.080 29.080 29.736 -0.656 RESID 28 (E): H 8.830 8.830 8.086 0.744 RESID 29 (L): N 122.971 122.971 120.423 2.548 RESID 29 (L): HA 4.311 4.311 4.191 0.120 RESID 29 (L): CA 57.570 57.570 57.892 -0.322 RESID 29 (L): CB 41.605 41.605 41.608 -0.003 RESID 29 (L): H 7.401 7.401 7.973 -0.572 RESID 30 (I): N 118.784 118.784 119.006 -0.222 RESID 30 (I): HA 3.397 3.397 3.489 -0.092 RESID 30 (I): CA 66.310 66.310 65.941 0.369 RESID 30 (I): CB 37.823 37.823 37.661 0.162 RESID 30 (I): H 8.019 8.019 8.189 -0.170 RESID 31 (E): N 118.215 118.215 118.209 0.006 RESID 31 (E): HA 3.968 3.968 3.979 -0.011 RESID 31 (E): CA 59.840 59.840 59.796 0.044 RESID 31 (E): CB 29.440 29.440 29.126 0.314 RESID 31 (E): H 8.367 8.367 7.982 0.385 RESID 32 (E): N 120.284 120.284 119.957 0.327 RESID 32 (E): HA 4.154 4.154 4.013 0.141 RESID 32 (E): CA 59.380 59.380 59.860 -0.480 RESID 32 (E): CB 29.840 29.840 29.447 0.393 RESID 32 (E): H 7.667 7.667 7.861 -0.194 RESID 33 (E): N 120.010 120.010 119.038 0.972 RESID 33 (E): HA 4.218 4.218 4.067 0.151 RESID 33 (E): CA 58.380 58.380 59.252 -0.872 RESID 33 (E): CB 28.180 28.180 29.627 -1.447 RESID 33 (E): H 8.156 8.156 8.129 0.027 RESID 34 (V): N 125.322 125.322 120.424 4.898 RESID 34 (V): HA 3.642 3.642 3.680 -0.038 RESID 34 (V): CA 66.850 66.850 66.320 0.530 RESID 34 (V): CB 31.840 31.840 30.941 0.899 RESID 34 (V): H 9.243 9.243 7.827 1.416 RESID 35 (A): N 123.214 123.214 121.665 1.549 RESID 35 (A): HA 4.098 4.098 3.951 0.147 RESID 35 (A): CA 55.742 55.742 55.453 0.289 RESID 35 (A): CB 17.250 17.250 18.295 -1.045 RESID 35 (A): H 8.160 8.160 8.328 -0.168 RESID 36 (K): N 117.979 117.979 118.997 -1.018 RESID 36 (K): HA 3.995 3.995 3.978 0.017 RESID 36 (K): CA 59.800 59.800 59.784 0.016 RESID 36 (K): CB 32.862 32.862 32.295 0.567 RESID 36 (K): H 7.607 7.607 7.847 -0.240 RESID 37 (L): N 120.957 120.957 121.218 -0.261 RESID 37 (L): HA 4.003 4.003 3.942 0.061 RESID 37 (L): CA 58.510 58.510 58.961 -0.451 RESID 37 (L): CB 42.030 42.030 41.837 0.192 RESID 37 (L): H 7.762 7.762 8.365 -0.603 RESID 38 (L): N 118.910 118.910 119.708 -0.798 RESID 38 (L): HA 3.976 3.976 3.894 0.082 RESID 38 (L): CA 58.270 58.270 58.277 -0.007 RESID 38 (L): CB 40.958 40.958 40.993 -0.035 RESID 38 (L): H 8.636 8.636 7.794 0.842 RESID 39 (K): N 120.804 120.804 119.093 1.711 RESID 39 (K): HA 4.080 4.080 4.001 0.079 RESID 39 (K): CA 59.451 59.451 59.434 0.018 RESID 39 (K): CB 32.658 32.658 32.317 0.341 RESID 39 (K): H 7.864 7.864 7.660 0.204 RESID 40 (L): N 120.940 120.940 121.099 -0.159 RESID 40 (L): HA 4.110 4.110 4.223 -0.113 RESID 40 (L): CA 57.940 57.940 58.127 -0.187 RESID 40 (L): CB 43.086 43.086 41.925 1.161 RESID 40 (L): H 7.831 7.831 8.419 -0.588 RESID 41 (K): N 117.563 117.563 118.996 -1.433 RESID 41 (K): HA 3.850 3.850 3.939 -0.089 RESID 41 (K): CA 60.080 60.080 59.573 0.507 RESID 41 (K): CB 32.503 32.503 31.879 0.624 RESID 41 (K): H 8.493 8.493 8.517 -0.024 RESID 42 (A): N 121.396 121.396 121.245 0.151 RESID 42 (A): HA 4.189 4.189 4.109 0.080 RESID 42 (A): CA 54.280 54.280 54.392 -0.113 RESID 42 (A): CB 17.900 17.900 18.387 -0.487 RESID 42 (A): H 7.918 7.918 7.608 0.310 RESID 43 (Q): N 116.883 116.883 117.643 -0.760 RESID 43 (Q): HA 4.136 4.136 4.068 0.068 RESID 43 (Q): CA 57.410 57.410 58.416 -1.006 RESID 43 (Q): CB 29.580 29.580 29.005 0.576 RESID 43 (Q): H 7.591 7.591 7.457 0.134 RESID 44 (L): N 119.828 119.828 118.697 1.131 RESID 44 (L): HA 4.208 4.208 4.028 0.180 RESID 44 (L): CA 56.077 56.077 56.905 -0.828 RESID 44 (L): CB 42.427 42.427 41.848 0.579 RESID 44 (L): H 7.574 7.574 7.685 -0.111 RESID 45 (G): N 106.906 106.906 103.843 3.063 RESID 45 (G): CA 44.524 44.524 42.979 1.545 RESID 45 (G): H 7.687 7.687 7.455 0.232 RESID 46 (P): HA 4.447 4.447 4.330 0.117 RESID 46 (P): CA 63.110 63.110 63.528 -0.418 RESID 46 (P): CB 32.430 32.430 32.185 0.245 RESID 47 (D): N 121.060 121.060 116.733 4.327 RESID 47 (D): HA 4.578 4.578 4.375 0.203 RESID 47 (D): CA 54.482 54.482 55.148 -0.666 RESID 47 (D): CB 41.003 41.003 40.406 0.597 RESID 47 (D): H 8.446 8.446 8.185 0.261 RESID 48 (E): N 123.347 123.347 120.091 3.256 RESID 48 (E): HA 4.244 4.244 4.205 0.039 RESID 48 (E): CA 56.930 56.930 58.747 -1.817 RESID 48 (E): CB 30.547 30.547 29.598 0.949 RESID 48 (E): H 8.577 8.577 8.602 -0.025 RESID 49 (S): N 116.751 116.751 112.714 4.037 RESID 49 (S): HA 4.349 4.349 4.136 0.213 RESID 49 (S): CA 59.380 59.380 60.116 -0.736 RESID 49 (S): CB 63.460 63.460 62.896 0.564 RESID 49 (S): H 8.399 8.399 8.227 0.172 RESID 50 (K): N 121.935 121.935 120.750 1.185 RESID 50 (K): HA 4.441 4.441 4.079 0.362 RESID 50 (K): CA 56.520 56.520 57.880 -1.360 RESID 50 (K): CB 30.455 30.455 32.732 -2.277 RESID 50 (K): H 8.058 8.058 7.673 0.385 RESID 51 (Q): N 122.155 122.155 118.735 3.420 RESID 51 (Q): HA 4.203 4.203 4.251 -0.048 RESID 51 (Q): CA 57.209 57.209 56.694 0.515 RESID 51 (Q): CB 30.788 30.788 29.246 1.542 RESID 51 (Q): H 8.273 8.273 7.889 0.384 RESID 52 (K): N 122.761 122.761 121.627 1.134 RESID 52 (K): HA 4.315 4.315 4.491 -0.176 RESID 52 (K): CA 56.480 56.480 55.230 1.250 RESID 52 (K): CB 32.922 32.922 34.538 -1.616 RESID 52 (K): H 8.251 8.251 8.259 -0.008 RESID 53 (F): N 121.326 121.326 125.333 -4.007 RESID 53 (F): HA 4.644 4.644 4.758 -0.114 RESID 53 (F): CA 57.640 57.640 56.779 0.861 RESID 53 (F): CB 39.588 39.588 38.568 1.020 RESID 53 (F): H 8.153 8.153 8.729 -0.576 RESID 54 (V): N 122.941 122.941 125.571 -2.630 RESID 54 (V): HA 4.043 4.043 4.319 -0.276 RESID 54 (V): CA 61.980 61.980 61.618 0.362 RESID 54 (V): CB 33.181 33.181 33.406 -0.225 RESID 54 (V): H 7.960 7.960 7.926 0.034 RESID 55 (L): N 126.751 126.751 127.098 -0.347 RESID 55 (L): HA 4.313 4.313 4.576 -0.263 RESID 55 (L): CA 55.060 55.060 53.876 1.184 RESID 55 (L): CB 42.315 42.315 44.038 -1.723 RESID 55 (L): H 8.226 8.226 8.207 0.019 RESID 56 (K): N 123.614 123.614 120.965 2.649 RESID 56 (K): HA 4.372 4.372 4.321 0.051 RESID 56 (K): CA 55.912 55.912 56.063 -0.151 RESID 56 (K): CB 33.191 33.191 32.443 0.748 RESID 56 (K): H 8.320 8.320 8.314 0.006 RESID 57 (T): N 115.794 115.794 113.762 2.032 RESID 57 (T): HA 4.349 4.349 4.487 -0.138 RESID 57 (T): CA 58.960 58.960 60.138 -1.178 RESID 57 (T): CB 70.740 70.740 68.605 2.135 RESID 57 (T): H 7.892 7.892 8.236 -0.344 RESID 59 (K): N 121.755 121.755 126.535 -4.780 RESID 59 (K): HA 4.227 4.227 4.331 -0.104 RESID 59 (K): CA 56.520 56.520 55.923 0.597 RESID 59 (K): CB 33.094 33.094 31.470 1.624 RESID 59 (K): H 8.300 8.300 8.536 -0.236 RESID 60 (A): N 125.263 125.263 125.539 -0.276 RESID 60 (A): HA 4.278 4.278 4.667 -0.389 RESID 60 (A): CA 52.864 52.864 52.724 0.140 RESID 60 (A): CB 18.980 18.980 19.427 -0.447 RESID 60 (A): H 8.290 8.290 7.954 0.336 RESID 61 (L): N 121.255 121.255 120.132 1.123 RESID 61 (L): HA 4.280 4.280 4.117 0.163 RESID 61 (L): CA 55.585 55.585 55.989 -0.404 RESID 61 (L): CB 42.245 42.245 42.529 -0.284 RESID 61 (L): H 8.144 8.144 8.215 -0.071 RESID 62 (E): N 121.401 121.401 115.433 5.968 RESID 62 (E): HA 4.276 4.276 3.900 0.376 RESID 62 (E): CA 56.930 56.930 56.915 0.015 RESID 62 (E): CB 30.235 30.235 28.129 2.106 RESID 62 (E): H 8.266 8.266 8.500 -0.234 RESID 64 (K): N 120.575 120.575 121.836 -1.261 RESID 64 (K): HA 4.244 4.244 3.962 0.282 RESID 64 (K): CA 56.085 56.085 57.204 -1.119 RESID 64 (K): CB 29.470 29.470 31.785 -2.315 RESID 64 (K): H 8.106 8.106 8.651 -0.545 RESID 65 (I): N 122.492 122.492 113.760 8.732 RESID 65 (I): HA 4.140 4.140 3.974 0.166 RESID 65 (I): CA 61.180 61.180 63.131 -1.951 RESID 65 (I): CB 38.550 38.550 37.799 0.751 RESID 65 (I): H 8.135 8.135 7.402 0.733 RESID 66 (R): N 125.714 125.714 123.923 1.791 RESID 66 (R): HA 4.468 4.468 4.535 -0.067 RESID 66 (R): CA 56.067 56.067 55.275 0.792 RESID 66 (R): CB 31.026 31.026 30.144 0.882 RESID 66 (R): H 8.402 8.402 8.569 -0.167 RESID 67 (T): N 115.622 115.622 111.328 4.294 RESID 67 (T): HA 4.445 4.445 4.481 -0.036 RESID 67 (T): CA 61.650 61.650 61.789 -0.139 RESID 67 (T): CB 69.620 69.620 70.071 -0.451 RESID 67 (T): H 8.281 8.281 7.531 0.750 RESID 68 (T): N 116.774 116.774 117.349 -0.575 RESID 68 (T): HA 4.503 4.503 4.444 0.059 RESID 68 (T): CA 61.050 61.050 63.390 -2.340 RESID 68 (T): CB 69.210 69.210 69.384 -0.174 RESID 68 (T): H 8.076 8.076 8.469 -0.393 RESID 69 (E): N 124.048 124.048 121.217 2.831 RESID 69 (E): HA 4.376 4.376 4.556 -0.180 RESID 69 (E): CA 56.400 56.400 55.934 0.466 RESID 69 (E): CB 30.618 30.618 31.181 -0.563 RESID 69 (E): H 8.515 8.515 8.294 0.221 RESID 70 (T): N 118.988 118.988 113.131 5.857 RESID 70 (T): HA 3.741 3.741 4.503 -0.762 RESID 70 (T): CA 64.680 64.680 62.361 2.319 RESID 70 (T): CB 68.770 68.770 69.331 -0.561 RESID 70 (T): H 8.259 8.259 7.763 0.496 RESID 71 (Q): N 125.858 125.858 126.762 -0.904 RESID 71 (Q): HA 4.294 4.294 4.448 -0.154 RESID 71 (Q): CA 57.400 57.400 58.185 -0.785 RESID 71 (Q): CB 32.071 32.071 30.023 2.048 RESID 71 (Q): H 8.795 8.795 8.799 -0.004 RESID 72 (V): N 113.505 113.505 110.835 2.670 RESID 72 (V): HA 4.898 4.898 5.080 -0.182 RESID 72 (V): CA 58.620 58.620 58.822 -0.202 RESID 72 (V): CB 35.404 35.404 35.897 -0.493 RESID 72 (V): H 7.325 7.325 7.312 0.013 RESID 73 (L): N 128.725 128.725 121.180 7.545 RESID 73 (L): HA 5.092 5.092 4.837 0.255 RESID 73 (L): CA 52.740 52.740 53.072 -0.331 RESID 73 (L): CB 45.081 45.081 45.402 -0.321 RESID 73 (L): H 8.170 8.170 8.113 0.057 RESID 74 (V): N 127.634 127.634 119.269 8.365 RESID 74 (V): HA 4.766 4.766 5.199 -0.433 RESID 74 (V): CA 62.090 62.090 60.296 1.794 RESID 74 (V): CB 31.690 31.690 33.280 -1.590 RESID 74 (V): H 8.913 8.913 8.476 0.437 RESID 75 (A): N 132.602 132.602 128.556 4.046 RESID 75 (A): HA 4.807 4.807 4.861 -0.054 RESID 75 (A): CA 50.900 50.900 50.433 0.467 RESID 75 (A): CB 23.920 23.920 22.219 1.701 RESID 75 (A): H 9.421 9.421 8.999 0.422 RESID 76 (S): N 111.274 111.274 114.189 -2.915 RESID 76 (S): HA 4.951 4.951 4.631 0.320 RESID 76 (S): CA 56.940 56.940 57.011 -0.071 RESID 76 (S): CB 65.960 65.960 66.413 -0.453 RESID 76 (S): H 8.106 8.106 8.282 -0.176 RESID 77 (A): N 125.393 125.393 125.285 0.108 RESID 77 (A): HA 4.461 4.461 4.263 0.199 RESID 77 (A): CA 52.754 52.754 53.760 -1.006 RESID 77 (A): CB 19.740 19.740 19.222 0.518 RESID 77 (A): H 9.004 9.004 8.534 0.470 RESID 78 (Q): N 116.290 116.290 118.807 -2.517 RESID 78 (Q): HA 4.443 4.443 4.422 0.021 RESID 78 (Q): CA 56.630 56.630 54.772 1.858 RESID 78 (Q): CB 30.553 30.553 28.588 1.965 RESID 78 (Q): H 7.985 7.985 8.075 -0.090 RESID 81 (L): HA 4.563 4.563 4.653 -0.090 RESID 81 (L): CA 47.000 47.000 54.507 -7.506 RESID 81 (L): CB 41.021 41.021 43.816 -2.795 RESID 82 (L): HA 4.798 4.798 4.458 0.340 RESID 83 (E): HA 3.906 3.906 4.044 -0.138 RESID 85 (R): N 119.948 119.948 120.131 -0.183 RESID 85 (R): HA 3.871 3.871 4.113 -0.242 RESID 85 (R): CA 60.680 60.680 59.024 1.656 RESID 85 (R): CB 31.921 31.921 29.874 2.047 RESID 85 (R): H 8.229 8.229 8.059 0.170 RESID 86 (L): N 120.227 120.227 119.550 0.677 RESID 86 (L): HA 3.826 3.826 3.927 -0.101 RESID 86 (L): CA 58.190 58.190 57.934 0.256 RESID 86 (L): CB 41.588 41.588 41.514 0.074 RESID 86 (L): H 8.459 8.459 8.091 0.368 RESID 87 (K): N 120.470 120.470 119.944 0.526 RESID 87 (K): HA 4.021 4.021 4.038 -0.017 RESID 87 (K): CA 59.380 59.380 59.524 -0.144 RESID 87 (K): CB 32.898 32.898 32.475 0.423 RESID 87 (K): H 7.945 7.945 8.004 -0.059 RESID 88 (L): N 119.799 119.799 119.995 -0.196 RESID 88 (L): HA 4.207 4.207 4.027 0.180 RESID 88 (L): CA 57.680 57.680 58.361 -0.681 RESID 88 (L): CB 41.225 41.225 42.191 -0.966 RESID 88 (L): H 7.547 7.547 8.179 -0.632 RESID 89 (V): N 118.828 118.828 115.845 2.983 RESID 89 (V): HA 3.318 3.318 3.600 -0.282 RESID 89 (V): CA 67.750 67.750 65.783 1.967 RESID 89 (V): CB 31.378 31.378 30.527 0.851 RESID 89 (V): H 8.347 8.347 8.316 0.031 RESID 90 (S): N 114.835 114.835 116.351 -1.516 RESID 90 (S): HA 4.207 4.207 4.080 0.127 RESID 90 (S): CA 62.000 62.000 62.102 -0.102 RESID 90 (S): CB 62.770 62.770 62.602 0.168 RESID 90 (S): H 7.942 7.942 7.855 0.087 RESID 91 (E): HA 4.043 4.043 4.047 -0.004 RESID 91 (E): CA 59.440 59.440 59.700 -0.260 RESID 91 (E): CB 30.234 30.234 29.780 0.454 RESID 92 (L): N 119.720 119.720 120.169 -0.449 RESID 92 (L): HA 3.948 3.948 4.048 -0.100 RESID 92 (L): CA 58.120 58.120 58.323 -0.203 RESID 92 (L): CB 40.576 40.576 41.924 -1.348 RESID 92 (L): H 8.379 8.379 7.922 0.457 RESID 93 (Q): N 120.938 120.938 119.182 1.756 RESID 93 (Q): HA 4.553 4.553 4.341 0.212 RESID 93 (Q): CA 59.050 59.050 58.847 0.203 RESID 93 (Q): CB 27.980 27.980 28.444 -0.464 RESID 93 (Q): H 8.751 8.751 8.476 0.275 RESID 94 (D): N 122.442 122.442 119.291 3.151 RESID 94 (D): HA 4.459 4.459 4.521 -0.062 RESID 94 (D): CA 57.100 57.100 56.416 0.684 RESID 94 (D): CB 40.261 40.261 41.096 -0.835 RESID 94 (D): H 8.470 8.470 7.954 0.516 RESID 95 (A): N 120.437 120.437 120.780 -0.343 RESID 95 (A): HA 4.512 4.512 4.356 0.156 RESID 95 (A): CA 51.745 51.745 53.102 -1.357 RESID 95 (A): CB 20.020 20.020 19.950 0.070 RESID 95 (A): H 7.340 7.340 7.926 -0.586 RESID 96 (G): N 106.865 106.865 107.419 -0.554 RESID 96 (G): CA 45.290 45.290 44.633 0.657 RESID 96 (G): H 7.987 7.987 7.996 -0.009 RESID 97 (I): N 122.489 122.489 118.001 4.488 RESID 97 (I): HA 4.254 4.254 4.208 0.046 RESID 97 (I): CA 58.650 58.650 59.046 -0.396 RESID 97 (I): CB 37.973 37.973 38.924 -0.951 RESID 97 (I): H 8.062 8.062 7.749 0.313 RESID 98 (K): N 127.459 127.459 123.826 3.633 RESID 98 (K): HA 4.507 4.507 4.309 0.198 RESID 98 (K): CA 55.921 55.921 55.279 0.643 RESID 98 (K): CB 31.434 31.434 31.503 -0.069 RESID 98 (K): H 8.574 8.574 8.535 0.039 RESID 99 (A): N 130.423 130.423 127.951 2.472 RESID 99 (A): HA 5.764 5.764 4.275 1.489 RESID 99 (A): CA 49.211 49.211 52.020 -2.809 RESID 99 (A): CB 24.870 24.870 19.820 5.050 RESID 99 (A): H 7.813 7.813 8.272 -0.459 RESID 100 (E): N 118.988 118.988 123.306 -4.318 RESID 100 (E): HA 4.835 4.835 4.617 0.218 RESID 100 (E): CA 54.706 54.706 54.942 -0.236 RESID 100 (E): CB 35.921 35.921 34.050 1.871 RESID 100 (E): H 8.226 8.226 8.569 -0.343 RESID 101 (L): N 120.024 120.024 121.137 -1.113 RESID 101 (L): HA 4.714 4.714 4.200 0.514 RESID 101 (L): CA 54.760 54.760 53.712 1.048 RESID 101 (L): CB 44.084 44.084 43.345 0.739 RESID 101 (L): H 8.478 8.478 8.437 0.041 RESID 102 (L): N 118.623 118.623 122.679 -4.056 RESID 102 (L): HA 4.034 4.034 4.536 -0.502 RESID 102 (L): CA 58.460 58.460 53.722 4.738 RESID 102 (L): CB 41.225 41.225 44.926 -3.701 RESID 102 (L): H 8.763 8.763 7.459 1.304 RESID 103 (Y): N 115.970 115.970 115.803 0.167 RESID 103 (Y): HA 4.582 4.582 4.694 -0.112 RESID 103 (Y): CA 55.973 55.973 57.902 -1.929 RESID 103 (Y): CB 38.732 38.732 39.496 -0.764 RESID 103 (Y): H 7.378 7.378 8.543 -1.165 RESID 104 (K): N 120.577 120.577 120.783 -0.206 RESID 104 (K): HA 4.139 4.139 4.352 -0.213 RESID 104 (K): CA 56.480 56.480 56.095 0.385 RESID 104 (K): CB 32.922 32.922 33.529 -0.607 RESID 104 (K): H 7.906 7.906 7.994 -0.088 RESID 110 (L): HA 4.029 4.029 3.835 0.194 RESID 112 (Q): HA 3.999 3.999 3.998 0.001 RESID 113 (L): N 120.147 120.147 119.817 0.330 RESID 113 (L): HA 3.983 3.983 4.145 -0.162 RESID 113 (L): CA 58.420 58.420 58.252 0.168 RESID 113 (L): CB 40.593 40.593 41.150 -0.557 RESID 113 (L): H 8.365 8.365 8.596 -0.231 RESID 114 (Q): N 119.995 119.995 118.154 1.841 RESID 114 (Q): HA 4.037 4.037 4.311 -0.274 RESID 114 (Q): CA 58.970 58.970 58.714 0.256 RESID 114 (Q): CB 28.190 28.190 28.062 0.128 RESID 114 (Q): H 8.126 8.126 7.862 0.264 RESID 115 (Y): N 120.358 120.358 120.600 -0.242 RESID 115 (Y): HA 4.295 4.295 4.260 0.035 RESID 115 (Y): CA 61.030 61.030 60.411 0.619 RESID 115 (Y): CB 37.769 37.769 38.267 -0.498 RESID 115 (Y): H 7.819 7.819 8.489 -0.670 RESID 116 (C): N 116.264 116.264 117.503 -1.239 RESID 116 (C): HA 3.816 3.816 4.113 -0.297 RESID 116 (C): CA 64.230 64.230 61.749 2.481 RESID 116 (C): CB 27.320 27.320 28.447 -1.127 RESID 116 (C): H 7.710 7.710 8.739 -1.029 RESID 117 (E): N 119.526 119.526 120.361 -0.835 RESID 117 (E): HA 3.848 3.848 4.037 -0.189 RESID 117 (E): CA 59.150 59.150 59.180 -0.030 RESID 117 (E): CB 29.700 29.700 29.632 0.068 RESID 117 (E): H 7.912 7.912 8.383 -0.471 RESID 118 (E): N 119.875 119.875 118.601 1.274 RESID 118 (E): HA 3.969 3.969 4.218 -0.249 RESID 118 (E): CA 58.780 58.780 58.993 -0.214 RESID 118 (E): CB 29.810 29.810 29.846 -0.036 RESID 118 (E): H 7.988 7.988 7.863 0.125 RESID 119 (A): N 119.118 119.118 120.117 -0.999 RESID 119 (A): HA 4.166 4.166 4.285 -0.119 RESID 119 (A): CA 52.654 52.654 53.649 -0.995 RESID 119 (A): CB 19.080 19.080 19.205 -0.125 RESID 119 (A): H 8.137 8.137 7.690 0.447 RESID 120 (G): N 106.604 106.604 105.704 0.900 RESID 120 (G): CA 46.377 46.377 43.992 2.385 RESID 120 (G): H 7.550 7.550 8.004 -0.454 RESID 121 (I): N 124.026 124.026 118.772 5.254 RESID 121 (I): HA 4.011 4.011 3.918 0.093 RESID 121 (I): CA 63.050 63.050 64.578 -1.528 RESID 121 (I): CB 40.051 40.051 35.587 4.464 RESID 121 (I): H 7.918 7.918 7.378 0.540 RESID 123 (L): N 119.541 119.541 116.765 2.776 RESID 123 (L): HA 5.503 5.503 4.699 0.804 RESID 123 (L): CA 53.686 53.686 53.883 -0.197 RESID 123 (L): CB 47.057 47.057 46.549 0.508 RESID 123 (L): H 6.973 6.973 7.827 -0.854 RESID 124 (V): N 119.580 119.580 120.112 -0.532 RESID 124 (V): HA 5.036 5.036 5.010 0.026 RESID 124 (V): CA 59.580 59.580 60.257 -0.677 RESID 124 (V): CB 35.257 35.257 36.893 -1.636 RESID 124 (V): H 8.823 8.823 8.217 0.606 RESID 125 (A): N 130.810 130.810 125.426 5.384 RESID 125 (A): HA 5.156 5.156 5.091 0.065 RESID 125 (A): CA 49.195 49.195 51.576 -2.381 RESID 125 (A): CB 20.060 20.060 22.299 -2.239 RESID 125 (A): H 9.083 9.083 9.127 -0.044 RESID 126 (I): N 124.925 124.925 125.659 -0.734 RESID 126 (I): HA 4.503 4.503 4.563 -0.060 RESID 126 (I): CA 60.960 60.960 60.941 0.020 RESID 126 (I): CB 39.805 39.805 36.869 2.936 RESID 126 (I): H 9.564 9.564 9.011 0.553 RESID 127 (I): HA 4.643 4.643 4.120 0.523 RESID 127 (I): CA 59.440 59.440 61.900 -2.460 RESID 127 (I): CB 41.002 41.002 38.722 2.280 RESID 129 (E): N 121.547 121.547 124.350 -2.803 RESID 129 (E): HA 3.948 3.948 3.834 0.114 RESID 129 (E): CA 60.400 60.400 60.039 0.361 RESID 129 (E): CB 30.302 30.302 29.708 0.594 RESID 129 (E): H 9.035 9.035 8.415 0.620 RESID 130 (Q): N 120.221 120.221 117.536 2.685 RESID 130 (Q): HA 3.877 3.877 4.062 -0.185 RESID 130 (Q): CA 58.420 58.420 58.980 -0.560 RESID 130 (Q): CB 28.400 28.400 28.425 -0.025 RESID 130 (Q): H 8.914 8.914 8.525 0.389 RESID 131 (E): N 120.680 120.680 120.874 -0.194 RESID 131 (E): HA 3.939 3.939 4.139 -0.200 RESID 131 (E): CA 61.210 61.210 59.113 2.097 RESID 131 (E): CB 28.170 28.170 29.519 -1.349 RESID 131 (E): H 8.871 8.871 8.107 0.764 RESID 132 (L): N 118.303 118.303 120.347 -2.044 RESID 132 (L): HA 4.362 4.362 4.006 0.356 RESID 132 (L): CA 56.116 56.116 58.100 -1.984 RESID 132 (L): CB 41.823 41.823 42.016 -0.193 RESID 132 (L): H 8.152 8.152 8.306 -0.154 RESID 133 (K): N 120.924 120.924 118.323 2.601 RESID 133 (K): HA 4.081 4.081 4.188 -0.107 RESID 133 (K): CA 59.580 59.580 58.757 0.823 RESID 133 (K): CB 32.472 32.472 32.889 -0.417 RESID 133 (K): H 7.631 7.631 7.709 -0.078 RESID 134 (D): N 118.256 118.256 116.721 1.535 RESID 134 (D): HA 4.669 4.669 4.609 0.060 RESID 134 (D): CA 55.151 55.151 55.990 -0.839 RESID 134 (D): CB 41.381 41.381 41.605 -0.224 RESID 134 (D): H 7.985 7.985 8.031 -0.046 RESID 135 (G): N 109.383 109.383 106.106 3.277 RESID 135 (G): CA 46.563 46.563 44.751 1.812 RESID 135 (G): H 8.019 8.019 8.177 -0.158 RESID 136 (V): N 117.112 117.112 117.207 -0.095 RESID 136 (V): HA 4.903 4.903 4.060 0.843 RESID 136 (V): CA 59.950 59.950 61.964 -2.014 RESID 136 (V): CB 35.885 35.885 34.973 0.912 RESID 136 (V): H 8.229 8.229 7.689 0.540 RESID 137 (I): N 121.971 121.971 122.618 -0.647 RESID 137 (I): HA 4.174 4.174 4.446 -0.272 RESID 137 (I): CA 58.560 58.560 60.786 -2.226 RESID 137 (I): CB 40.789 40.789 38.361 2.428 RESID 137 (I): H 8.975 8.975 8.117 0.858 RESID 138 (K): N 126.613 126.613 128.038 -1.425 RESID 138 (K): HA 4.924 4.924 4.879 0.045 RESID 138 (K): CA 55.715 55.715 54.895 0.820 RESID 138 (K): CB 33.217 33.217 34.089 -0.872 RESID 138 (K): H 7.726 7.726 8.412 -0.686 RESID 139 (L): N 129.177 129.177 125.850 3.327 RESID 139 (L): HA 5.203 5.203 4.668 0.535 RESID 139 (L): CA 53.290 53.290 54.129 -0.839 RESID 139 (L): CB 44.760 44.760 43.103 1.657 RESID 139 (L): H 9.404 9.404 8.029 1.375 RESID 140 (R): N 128.243 128.243 125.784 2.459 RESID 140 (R): HA 5.262 5.262 4.548 0.714 RESID 140 (R): CA 53.685 53.685 55.034 -1.349 RESID 140 (R): CB 27.990 27.990 29.971 -1.981 RESID 140 (R): H 9.540 9.540 8.315 1.225 RESID 142 (V): N 129.670 129.670 125.232 4.438 RESID 142 (V): HA 3.547 3.547 3.709 -0.162 RESID 142 (V): CA 65.950 65.950 65.840 0.110 RESID 142 (V): CB 32.688 32.688 31.137 1.551 RESID 142 (V): H 8.336 8.336 8.211 0.125 RESID 143 (T): N 111.061 111.061 111.310 -0.249 RESID 143 (T): HA 4.157 4.157 4.102 0.055 RESID 143 (T): CA 69.400 69.400 64.958 4.442 RESID 143 (T): CB 70.020 70.020 68.777 1.243 RESID 143 (T): H 8.248 8.248 7.705 0.543 RESID 144 (S): N 115.158 115.158 115.928 -0.770 RESID 144 (S): HA 4.514 4.514 4.290 0.224 RESID 144 (S): CA 58.370 58.370 60.623 -2.253 RESID 144 (S): CB 64.500 64.500 63.504 0.996 RESID 144 (S): H 7.812 7.812 8.350 -0.538 RESID 145 (R): N 116.527 116.527 118.512 -1.985 RESID 145 (R): HA 3.826 3.826 4.492 -0.666 RESID 145 (R): CA 58.300 58.300 56.237 2.062 RESID 145 (R): CB 28.200 28.200 32.115 -3.915 RESID 145 (R): H 7.836 7.836 7.966 -0.130 RESID 146 (E): N 119.889 119.889 116.054 3.835 RESID 146 (E): HA 4.269 4.269 4.371 -0.102 RESID 146 (E): CA 56.930 56.930 56.934 -0.004 RESID 146 (E): CB 31.638 31.638 32.204 -0.566 RESID 146 (E): H 7.675 7.675 8.410 -0.735 RESID 147 (E): N 124.286 124.286 118.715 5.571 RESID 147 (E): HA 5.319 5.319 4.688 0.631 RESID 147 (E): CA 54.935 54.935 55.090 -0.154 RESID 147 (E): CB 33.740 33.740 32.513 1.228 RESID 147 (E): H 8.602 8.602 8.190 0.412 RESID 148 (V): N 120.587 120.587 121.825 -1.238 RESID 148 (V): HA 4.534 4.534 4.224 0.310 RESID 148 (V): CA 59.660 59.660 60.590 -0.930 RESID 148 (V): CB 35.690 35.690 35.620 0.070 RESID 148 (V): H 8.536 8.536 8.112 0.424 RESID 149 (D): N 125.031 125.031 123.813 1.218 RESID 149 (D): HA 5.154 5.154 4.813 0.341 RESID 149 (D): CA 53.913 53.913 53.624 0.289 RESID 149 (D): CB 40.781 40.781 41.848 -1.067 RESID 149 (D): H 8.411 8.411 8.429 -0.018 RESID 150 (V): N 123.264 123.264 122.385 0.879 RESID 150 (V): HA 4.400 4.400 4.347 0.053 RESID 150 (V): CA 59.640 59.640 59.761 -0.121 RESID 150 (V): CB 35.025 35.025 36.427 -1.402 RESID 150 (V): H 9.061 9.061 8.784 0.277 RESID 151 (R): N 125.112 125.112 122.036 3.076 RESID 151 (R): HA 4.408 4.408 4.541 -0.133 RESID 151 (R): CA 57.110 57.110 54.950 2.160 RESID 151 (R): CB 29.890 29.890 29.739 0.151 RESID 151 (R): H 9.048 9.048 8.777 0.271 RESID 152 (R): N 124.828 124.828 118.004 6.824 RESID 152 (R): HA 3.666 3.666 3.747 -0.081 RESID 152 (R): CA 60.030 60.030 59.883 0.147 RESID 152 (R): CB 30.010 30.010 27.512 2.498 RESID 152 (R): H 8.582 8.582 8.850 -0.268 RESID 153 (E): N 116.730 116.730 118.638 -1.908 RESID 153 (E): HA 4.200 4.200 4.038 0.162 RESID 153 (E): CA 58.970 58.970 59.436 -0.466 RESID 153 (E): CB 28.580 28.580 29.524 -0.944 RESID 153 (E): H 9.924 9.924 8.474 1.450 RESID 154 (D): N 119.318 119.318 119.147 0.171 RESID 154 (D): HA 5.018 5.018 4.437 0.581 RESID 154 (D): CA 54.392 54.392 57.278 -2.886 RESID 154 (D): CB 42.290 42.290 40.133 2.157 RESID 154 (D): H 7.758 7.758 8.546 -0.788 RESID 155 (L): N 121.863 121.863 120.349 1.514 RESID 155 (L): HA 3.815 3.815 4.012 -0.197 RESID 155 (L): CA 59.170 59.170 58.008 1.163 RESID 155 (L): CB 42.628 42.628 41.998 0.630 RESID 155 (L): H 7.315 7.315 7.743 -0.428 RESID 156 (V): N 118.555 118.555 118.833 -0.278 RESID 156 (V): HA 3.255 3.255 3.585 -0.330 RESID 156 (V): CA 67.660 67.660 66.682 0.978 RESID 156 (V): CB 31.230 31.230 31.450 -0.220 RESID 156 (V): H 8.490 8.490 7.621 0.869 RESID 157 (E): N 118.568 118.568 119.944 -1.376 RESID 157 (E): HA 3.910 3.910 4.069 -0.159 RESID 157 (E): CA 59.420 59.420 59.706 -0.286 RESID 157 (E): H 8.138 8.138 8.263 -0.125 RESID 158 (E): N 118.484 118.484 120.131 -1.647 RESID 158 (E): HA 4.140 4.140 4.045 0.095 RESID 158 (E): CA 57.290 57.290 59.576 -2.286 RESID 158 (E): CB 29.474 29.474 29.722 -0.248 RESID 158 (E): H 8.138 8.138 8.119 0.019 RESID 159 (I): N 119.508 119.508 118.375 1.133 RESID 159 (I): HA 3.428 3.428 3.728 -0.300 RESID 159 (I): CA 65.890 65.890 64.978 0.911 RESID 159 (I): CB 30.000 30.000 37.825 -7.824 RESID 159 (I): H 8.482 8.482 7.807 0.675 RESID 160 (K): N 121.513 121.513 119.495 2.018 RESID 160 (K): HA 3.778 3.778 3.888 -0.110 RESID 160 (K): CA 60.850 60.850 59.680 1.170 RESID 160 (K): CB 32.250 32.250 32.360 -0.110 RESID 160 (K): H 8.424 8.424 7.825 0.599 RESID 161 (R): N 118.966 118.966 117.640 1.326 RESID 161 (R): HA 4.069 4.069 4.109 -0.040 RESID 161 (R): CA 59.330 59.330 58.642 0.688 RESID 161 (R): CB 30.892 30.892 30.365 0.527 RESID 161 (R): H 8.248 8.248 8.070 0.178 RESID 162 (R): N 117.033 117.033 116.398 0.635 RESID 162 (R): HA 4.242 4.242 4.157 0.085 RESID 162 (R): CA 58.058 58.058 58.674 -0.616 RESID 162 (R): CB 31.790 31.790 30.720 1.070 RESID 162 (R): H 7.811 7.811 7.818 -0.007 RESID 163 (T): N 108.588 108.588 108.396 0.192 RESID 163 (T): HA 4.549 4.549 4.078 0.471 RESID 163 (T): CA 61.820 61.820 63.669 -1.849 RESID 163 (T): CB 70.020 70.020 67.951 2.069 RESID 163 (T): H 7.831 7.831 8.344 -0.513 RESID 164 (G): N 110.640 110.640 108.628 2.012 RESID 164 (G): CA 45.713 45.713 45.239 0.474 RESID 164 (G): H 7.847 7.847 7.254 0.593 RESID 165 (Q): N 120.993 120.993 119.713 1.280 RESID 165 (Q): HA 3.942 3.942 4.096 -0.154 RESID 165 (Q): CA 56.077 56.077 55.295 0.782 RESID 165 (Q): CB 29.569 29.569 27.543 2.026 RESID 165 (Q): H 8.141 8.141 8.531 -0.390 RESID 167 (L): N 122.540 122.540 116.911 5.629 RESID 167 (L): H 8.370 8.370 8.247 0.123 RESID 168 (S): N 116.635 116.635 116.083 0.552 RESID 168 (S): H 8.269 8.269 7.623 0.646 RESID 169 (I): N 122.767 122.767 117.737 5.030 RESID 169 (I): H 8.165 8.165 8.157 0.008 N HA C CA CB H RESID 3 (R): 0.851 -0.012 ----- 0.418 0.395 -0.307 RESID 4 (A): 0.149 -0.040 ----- -0.270 -0.197 -0.240 RESID 5 (A): 0.242 0.112 ----- 0.067 0.411 -0.161 RESID 6 (L): 1.453 0.259 ----- 0.209 1.071 0.095 RESID 7 (E): 0.820 -0.012 ----- 0.144 0.238 0.045 RESID 8 (E): -0.168 0.214 ----- -0.352 0.009 -0.047 RESID 9 (L): 0.658 0.148 ----- -0.127 -0.194 -0.376 RESID 10 (V): 1.089 0.051 ----- -0.231 0.745 0.829 RESID 11 (K): 2.775 0.091 ----- -0.088 0.054 0.192 RESID 12 (L): 3.470 0.032 ----- 0.303 0.170 0.693 RESID 13 (Q): 1.895 0.003 ----- -2.096 -1.867 1.251 RESID 14 (G): 2.248 ----- ----- 0.832 ----- -0.038 RESID 15 (E): 1.207 0.117 ----- -0.515 -0.078 -0.049 RESID 16 (R): 3.047 0.050 ----- -0.376 -0.986 0.337 RESID 17 (V): 0.323 -0.265 ----- 1.091 0.131 0.315 RESID 18 (R): 0.432 -0.099 ----- 0.073 0.313 -0.001 RESID 19 (G): -0.401 ----- ----- 0.366 ----- 0.170 RESID 20 (L): 2.093 -0.361 ----- 0.704 0.499 -0.397 RESID 21 (K): -2.309 0.206 ----- 0.305 0.468 -0.101 RESID 22 (Q): 3.632 -0.082 ----- 0.501 -0.474 0.543 RESID 23 (Q): -1.624 0.005 ----- -1.656 -0.414 0.008 RESID 24 (K): 0.709 -0.567 ----- 1.325 -4.682 -0.091 RESID 25 (A): -2.368 0.143 ----- -1.288 3.038 -0.293 RESID 26 (S): -1.948 0.042 ----- -0.621 0.730 -0.281 RESID 27 (A): 4.105 0.052 ----- 1.285 1.661 0.305 RESID 28 (E): -2.460 -0.060 ----- 0.550 -0.656 0.744 RESID 29 (L): 2.548 0.120 ----- -0.322 -0.003 -0.572 RESID 30 (I): -0.222 -0.092 ----- 0.369 0.162 -0.170 RESID 31 (E): 0.006 -0.011 ----- 0.044 0.314 0.385 RESID 32 (E): 0.327 0.141 ----- -0.480 0.393 -0.194 RESID 33 (E): 0.972 0.151 ----- -0.872 -1.447 0.027 RESID 34 (V): 4.898 -0.038 ----- 0.530 0.899 1.416 RESID 35 (A): 1.549 0.147 ----- 0.289 -1.045 -0.168 RESID 36 (K): -1.018 0.017 ----- 0.016 0.567 -0.240 RESID 37 (L): -0.261 0.061 ----- -0.451 0.192 -0.603 RESID 38 (L): -0.798 0.082 ----- -0.007 -0.035 0.842 RESID 39 (K): 1.711 0.079 ----- 0.018 0.341 0.204 RESID 40 (L): -0.159 -0.113 ----- -0.187 1.161 -0.588 RESID 41 (K): -1.433 -0.089 ----- 0.507 0.624 -0.024 RESID 42 (A): 0.151 0.080 ----- -0.113 -0.487 0.310 RESID 43 (Q): -0.760 0.068 ----- -1.006 0.576 0.134 RESID 44 (L): 1.131 0.180 ----- -0.828 0.579 -0.111 RESID 45 (G): 3.063 ----- ----- 1.545 ----- 0.232 RESID 46 (P): ----- 0.117 ----- -0.418 0.245 ----- RESID 47 (D): 4.327 0.203 ----- -0.666 0.597 0.261 RESID 48 (E): 3.256 0.039 ----- -1.817 0.949 -0.025 RESID 49 (S): 4.037 0.213 ----- -0.736 0.564 0.172 RESID 50 (K): 1.185 0.362 ----- -1.360 -2.277 0.385 RESID 51 (Q): 3.420 -0.048 ----- 0.515 1.542 0.384 RESID 52 (K): 1.134 -0.176 ----- 1.250 -1.616 -0.008 RESID 53 (F): -4.007 -0.114 ----- 0.861 1.020 -0.576 RESID 54 (V): -2.630 -0.276 ----- 0.362 -0.225 0.034 RESID 55 (L): -0.347 -0.263 ----- 1.184 -1.723 0.019 RESID 56 (K): 2.649 0.051 ----- -0.151 0.748 0.006 RESID 57 (T): 2.032 -0.138 ----- -1.178 2.135 -0.344 RESID 59 (K): -4.780 -0.104 ----- 0.597 1.624 -0.236 RESID 60 (A): -0.276 -0.389 ----- 0.140 -0.447 0.336 RESID 61 (L): 1.123 0.163 ----- -0.404 -0.284 -0.071 RESID 62 (E): 5.968 0.376 ----- 0.015 2.106 -0.234 RESID 64 (K): -1.261 0.282 ----- -1.119 -2.315 -0.545 RESID 65 (I): 8.732 0.166 ----- -1.951 0.751 0.733 RESID 66 (R): 1.791 -0.067 ----- 0.792 0.882 -0.167 RESID 67 (T): 4.294 -0.036 ----- -0.139 -0.451 0.750 RESID 68 (T): -0.575 0.059 ----- -2.340 -0.174 -0.393 RESID 69 (E): 2.831 -0.180 ----- 0.466 -0.563 0.221 RESID 70 (T): 5.857 -0.762 ----- 2.319 -0.561 0.496 RESID 71 (Q): -0.904 -0.154 ----- -0.785 2.048 -0.004 RESID 72 (V): 2.670 -0.182 ----- -0.202 -0.493 0.013 RESID 73 (L): 7.545 0.255 ----- -0.331 -0.321 0.057 RESID 74 (V): 8.365 -0.433 ----- 1.794 -1.590 0.437 RESID 75 (A): 4.046 -0.054 ----- 0.467 1.701 0.422 RESID 76 (S): -2.915 0.320 ----- -0.071 -0.453 -0.176 RESID 77 (A): 0.108 0.199 ----- -1.006 0.518 0.470 RESID 78 (Q): -2.517 0.021 ----- 1.858 1.965 -0.090 RESID 81 (L): ----- -0.090 ----- -7.506 -2.795 ----- RESID 82 (L): ----- 0.340 ----- ----- ----- ----- RESID 83 (E): ----- -0.138 ----- ----- ----- ----- RESID 85 (R): -0.183 -0.242 ----- 1.656 2.047 0.170 RESID 86 (L): 0.677 -0.101 ----- 0.256 0.074 0.368 RESID 87 (K): 0.526 -0.017 ----- -0.144 0.423 -0.059 RESID 88 (L): -0.196 0.180 ----- -0.681 -0.966 -0.632 RESID 89 (V): 2.983 -0.282 ----- 1.967 0.851 0.031 RESID 90 (S): -1.516 0.127 ----- -0.102 0.168 0.087 RESID 91 (E): ----- -0.004 ----- -0.260 0.454 ----- RESID 92 (L): -0.449 -0.100 ----- -0.203 -1.348 0.457 RESID 93 (Q): 1.756 0.212 ----- 0.203 -0.464 0.275 RESID 94 (D): 3.151 -0.062 ----- 0.684 -0.835 0.516 RESID 95 (A): -0.343 0.156 ----- -1.357 0.070 -0.586 RESID 96 (G): -0.554 ----- ----- 0.657 ----- -0.009 RESID 97 (I): 4.488 0.046 ----- -0.396 -0.951 0.313 RESID 98 (K): 3.633 0.198 ----- 0.643 -0.069 0.039 RESID 99 (A): 2.472 1.489 ----- -2.809 5.050 -0.459 RESID 100 (E): -4.318 0.218 ----- -0.236 1.871 -0.343 RESID 101 (L): -1.113 0.514 ----- 1.048 0.739 0.041 RESID 102 (L): -4.056 -0.502 ----- 4.738 -3.701 1.304 RESID 103 (Y): 0.167 -0.112 ----- -1.929 -0.764 -1.165 RESID 104 (K): -0.206 -0.213 ----- 0.385 -0.607 -0.088 RESID 110 (L): ----- 0.194 ----- ----- ----- ----- RESID 112 (Q): ----- 0.001 ----- ----- ----- ----- RESID 113 (L): 0.330 -0.162 ----- 0.168 -0.557 -0.231 RESID 114 (Q): 1.841 -0.274 ----- 0.256 0.128 0.264 RESID 115 (Y): -0.242 0.035 ----- 0.619 -0.498 -0.670 RESID 116 (C): -1.239 -0.297 ----- 2.481 -1.127 -1.029 RESID 117 (E): -0.835 -0.189 ----- -0.030 0.068 -0.471 RESID 118 (E): 1.274 -0.249 ----- -0.214 -0.036 0.125 RESID 119 (A): -0.999 -0.119 ----- -0.995 -0.125 0.447 RESID 120 (G): 0.900 ----- ----- 2.385 ----- -0.454 RESID 121 (I): 5.254 0.093 ----- -1.528 4.464 0.540 RESID 123 (L): 2.776 0.804 ----- -0.197 0.508 -0.854 RESID 124 (V): -0.532 0.026 ----- -0.677 -1.636 0.606 RESID 125 (A): 5.384 0.065 ----- -2.381 -2.239 -0.044 RESID 126 (I): -0.734 -0.060 ----- 0.020 2.936 0.553 RESID 127 (I): ----- 0.523 ----- -2.460 2.280 ----- RESID 129 (E): -2.803 0.114 ----- 0.361 0.594 0.620 RESID 130 (Q): 2.685 -0.185 ----- -0.560 -0.025 0.389 RESID 131 (E): -0.194 -0.200 ----- 2.097 -1.349 0.764 RESID 132 (L): -2.044 0.356 ----- -1.984 -0.193 -0.154 RESID 133 (K): 2.601 -0.107 ----- 0.823 -0.417 -0.078 RESID 134 (D): 1.535 0.060 ----- -0.839 -0.224 -0.046 RESID 135 (G): 3.277 ----- ----- 1.812 ----- -0.158 RESID 136 (V): -0.095 0.843 ----- -2.014 0.912 0.540 RESID 137 (I): -0.647 -0.272 ----- -2.226 2.428 0.858 RESID 138 (K): -1.425 0.045 ----- 0.820 -0.872 -0.686 RESID 139 (L): 3.327 0.535 ----- -0.839 1.657 1.375 RESID 140 (R): 2.459 0.714 ----- -1.349 -1.981 1.225 RESID 142 (V): 4.438 -0.162 ----- 0.110 1.551 0.125 RESID 143 (T): -0.249 0.055 ----- 4.442 1.243 0.543 RESID 144 (S): -0.770 0.224 ----- -2.253 0.996 -0.538 RESID 145 (R): -1.985 -0.666 ----- 2.062 -3.915 -0.130 RESID 146 (E): 3.835 -0.102 ----- -0.004 -0.566 -0.735 RESID 147 (E): 5.571 0.631 ----- -0.154 1.228 0.412 RESID 148 (V): -1.238 0.310 ----- -0.930 0.070 0.424 RESID 149 (D): 1.218 0.341 ----- 0.289 -1.067 -0.018 RESID 150 (V): 0.879 0.053 ----- -0.121 -1.402 0.277 RESID 151 (R): 3.076 -0.133 ----- 2.160 0.151 0.271 RESID 152 (R): 6.824 -0.081 ----- 0.147 2.498 -0.268 RESID 153 (E): -1.908 0.162 ----- -0.466 -0.944 1.450 RESID 154 (D): 0.171 0.581 ----- -2.886 2.157 -0.788 RESID 155 (L): 1.514 -0.197 ----- 1.163 0.630 -0.428 RESID 156 (V): -0.278 -0.330 ----- 0.978 -0.220 0.869 RESID 157 (E): -1.376 -0.159 ----- -0.286 ----- -0.125 RESID 158 (E): -1.647 0.095 ----- -2.286 -0.248 0.019 RESID 159 (I): 1.133 -0.300 ----- 0.911 -7.824 0.675 RESID 160 (K): 2.018 -0.110 ----- 1.170 -0.110 0.599 RESID 161 (R): 1.326 -0.040 ----- 0.688 0.527 0.178 RESID 162 (R): 0.635 0.085 ----- -0.616 1.070 -0.007 RESID 163 (T): 0.192 0.471 ----- -1.849 2.069 -0.513 RESID 164 (G): 2.012 ----- ----- 0.474 ----- 0.593 RESID 165 (Q): 1.280 -0.154 ----- 0.782 2.026 -0.390 RESID 167 (L): 5.629 ----- ----- ----- ----- 0.123 RESID 168 (S): 0.552 ----- ----- ----- ----- 0.646 RESID 169 (I): 5.030 ----- ----- ----- ----- 0.008 DATA CS_STAT_INFO N RMS: 2.709 ppm Count: 145 Average Difference: -1.051 +/- 2.505 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 157 Average Difference: -0.020 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.390 ppm Count: 146 Average Difference: 0.041 +/- 1.395 ppm DATA CS_STAT_INFO CB RMS: 1.551 ppm Count: 138 Average Difference: -0.086 +/- 1.554 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 145 Average Difference: -0.092 +/- 0.484 ppm