For BMRB entry 25157: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 23 (L): N 121.401 121.401 122.981 -1.580 RESID 23 (L): HA 4.450 4.450 4.377 0.073 RESID 23 (L): C 178.301 178.301 177.202 1.099 RESID 23 (L): CA 51.907 51.907 54.596 -2.689 RESID 23 (L): CB 40.685 40.685 42.751 -2.066 RESID 23 (L): H 8.862 8.862 8.204 0.658 RESID 24 (T): N 112.555 112.555 118.398 -5.843 RESID 24 (T): HA 4.630 4.630 4.342 0.288 RESID 24 (T): C 179.427 179.427 174.835 4.592 RESID 24 (T): CA 57.666 57.666 62.724 -5.058 RESID 24 (T): CB 69.910 69.910 69.767 0.143 RESID 24 (T): H 8.662 8.662 8.227 0.435 RESID 25 (G): N 108.584 108.584 114.094 -5.510 RESID 25 (G): C 179.516 179.516 174.311 5.205 RESID 25 (G): CA 43.900 43.900 45.298 -1.398 RESID 25 (G): H 8.537 8.537 8.305 0.232 RESID 26 (E): N 124.433 124.433 124.077 0.356 RESID 26 (E): HA 3.980 3.980 4.047 -0.067 RESID 26 (E): C 176.555 176.555 177.871 -1.316 RESID 26 (E): CA 56.430 56.430 58.837 -2.407 RESID 26 (E): CB 26.200 26.200 29.573 -3.373 RESID 26 (E): H 8.893 8.893 8.413 0.480 RESID 27 (T): N 117.620 117.620 113.634 3.986 RESID 27 (T): HA 3.690 3.690 4.097 -0.407 RESID 27 (T): C 179.362 179.362 175.587 3.775 RESID 27 (T): CA 64.603 64.603 65.263 -0.660 RESID 27 (T): CB 66.507 66.507 68.387 -1.880 RESID 27 (T): H 7.981 7.981 8.490 -0.509 RESID 28 (K): N 120.081 120.081 118.933 1.148 RESID 28 (K): HA 3.580 3.580 4.083 -0.503 RESID 28 (K): C 177.885 177.885 177.776 0.109 RESID 28 (K): CA 57.601 57.601 58.620 -1.019 RESID 28 (K): CB 29.957 29.957 32.408 -2.451 RESID 28 (K): H 6.871 6.871 7.684 -0.813 RESID 29 (I): N 116.356 116.356 117.654 -1.298 RESID 29 (I): HA 3.780 3.780 3.982 -0.202 RESID 29 (I): C 175.116 175.116 176.102 -0.986 RESID 29 (I): CA 61.465 61.465 61.451 0.014 RESID 29 (I): CB 35.500 35.500 38.779 -3.279 RESID 29 (I): H 7.263 7.263 7.917 -0.654 RESID 30 (R): N 120.569 120.569 118.500 2.069 RESID 30 (R): HA 4.020 4.020 4.098 -0.078 RESID 30 (R): C 174.544 174.544 175.985 -1.441 RESID 30 (R): CA 57.609 57.609 56.839 0.770 RESID 30 (R): CB 27.900 27.900 28.643 -0.743 RESID 30 (R): H 8.575 8.575 8.147 0.428 RESID 31 (L): N 115.286 115.286 119.986 -4.700 RESID 31 (L): HA 4.300 4.300 4.169 0.131 RESID 31 (L): C 177.233 177.233 178.109 -0.876 RESID 31 (L): CA 52.777 52.777 57.007 -4.230 RESID 31 (L): CB 39.799 39.799 42.096 -2.297 RESID 31 (L): H 8.216 8.216 8.167 0.049 RESID 32 (E): C 178.077 178.077 176.524 1.553 RESID 32 (E): CA 53.900 53.900 57.341 -3.441 RESID 32 (E): CB 27.300 27.300 29.428 -2.128 RESID 33 (S): N 116.557 116.557 111.401 5.156 RESID 33 (S): HA 4.400 4.400 4.159 0.241 RESID 33 (S): CA 55.811 55.811 58.869 -3.058 RESID 33 (S): CB 61.214 61.214 61.905 -0.691 RESID 33 (S): H 8.248 8.248 8.504 -0.256 RESID 34 (S): N 118.100 118.100 115.814 2.286 RESID 34 (S): CA 56.100 56.100 57.993 -1.893 RESID 34 (S): CB 61.200 61.200 64.324 -3.124 RESID 34 (S): H 8.310 8.310 8.175 0.135 RESID 35 (A): HA 3.530 3.530 4.303 -0.773 RESID 35 (A): C 175.310 175.310 178.419 -3.109 RESID 35 (A): CA 52.418 52.418 53.170 -0.752 RESID 35 (A): CB 15.710 15.710 18.755 -3.045 RESID 36 (Q): N 118.274 118.274 117.634 0.640 RESID 36 (Q): HA 3.670 3.670 4.050 -0.380 RESID 36 (Q): C 177.033 177.033 177.934 -0.901 RESID 36 (Q): CA 55.286 55.286 58.372 -3.086 RESID 36 (Q): CB 24.995 24.995 28.297 -3.301 RESID 36 (Q): H 8.008 8.008 8.140 -0.132 RESID 37 (E): N 118.330 118.330 119.932 -1.602 RESID 37 (E): HA 4.110 4.110 3.999 0.111 RESID 37 (E): C 174.792 174.792 178.707 -3.915 RESID 37 (E): CA 57.310 57.310 59.558 -2.248 RESID 37 (E): CB 26.750 26.750 29.415 -2.665 RESID 37 (E): H 7.950 7.950 7.578 0.372 RESID 38 (I): N 117.793 117.793 116.554 1.239 RESID 38 (I): HA 3.520 3.520 3.949 -0.429 RESID 38 (I): C 177.814 177.814 177.829 -0.015 RESID 38 (I): CA 62.950 62.950 63.123 -0.173 RESID 38 (I): CB 35.431 35.431 36.644 -1.213 RESID 38 (I): H 7.183 7.183 8.093 -0.910 RESID 39 (K): N 118.913 118.913 120.686 -1.773 RESID 39 (K): HA 3.690 3.690 4.051 -0.361 RESID 39 (K): C 175.474 175.474 178.879 -3.405 RESID 39 (K): CA 57.840 57.840 59.761 -1.921 RESID 39 (K): CB 29.360 29.360 31.888 -2.528 RESID 39 (K): H 6.984 6.984 7.680 -0.696 RESID 40 (D): N 119.237 119.237 118.512 0.725 RESID 40 (D): HA 4.360 4.360 4.486 -0.126 RESID 40 (D): C 175.490 175.490 178.142 -2.652 RESID 40 (D): CA 54.637 54.637 56.803 -2.166 RESID 40 (D): CB 37.301 37.301 41.002 -3.701 RESID 40 (D): H 9.078 9.078 7.718 1.360 RESID 41 (E): N 122.263 122.263 119.769 2.494 RESID 41 (E): CA 55.929 55.929 58.967 -3.038 RESID 41 (E): CB 27.454 27.454 29.576 -2.122 RESID 41 (E): H 8.152 8.152 7.487 0.665 RESID 42 (I): HA 3.640 3.640 3.787 -0.147 RESID 42 (I): C 177.699 177.699 177.530 0.169 RESID 42 (I): CA 62.800 62.800 64.891 -2.091 RESID 42 (I): CB 33.800 33.800 37.353 -3.553 RESID 42 (I): H 8.330 8.330 8.047 0.283 RESID 43 (N): N 119.200 119.200 118.339 0.861 RESID 43 (N): HA 4.150 4.150 4.325 -0.175 RESID 43 (N): C 178.830 178.830 176.737 2.093 RESID 43 (N): CA 51.800 51.800 56.066 -4.266 RESID 43 (N): CB 35.800 35.800 38.134 -2.334 RESID 43 (N): H 8.080 8.080 8.156 -0.076 RESID 44 (K): N 121.577 121.577 120.199 1.378 RESID 44 (K): HA 4.050 4.050 4.026 0.024 RESID 44 (K): C 178.187 178.187 178.409 -0.222 RESID 44 (K): CA 57.300 57.300 59.311 -2.011 RESID 44 (K): CB 30.152 30.152 32.327 -2.175 RESID 44 (K): H 7.958 7.958 7.333 0.625 RESID 45 (I): N 121.849 121.849 115.319 6.530 RESID 45 (I): HA 3.790 3.790 3.855 -0.065 RESID 45 (I): C 176.264 176.264 177.551 -1.287 RESID 45 (I): CA 63.600 63.600 64.542 -0.942 RESID 45 (I): CB 35.405 35.405 37.586 -2.181 RESID 45 (I): H 8.296 8.296 8.379 -0.083 RESID 46 (K): N 119.213 119.213 120.197 -0.984 RESID 46 (K): HA 3.700 3.700 3.982 -0.282 RESID 46 (K): C 175.165 175.165 178.692 -3.527 RESID 46 (K): CA 58.100 58.100 59.244 -1.144 RESID 46 (K): CB 29.909 29.909 32.175 -2.266 RESID 46 (K): H 8.277 8.277 7.413 0.864 RESID 47 (A): N 122.073 122.073 121.075 0.998 RESID 47 (A): HA 4.140 4.140 4.042 0.098 RESID 47 (A): C 173.625 173.625 179.229 -5.604 RESID 47 (A): CA 52.459 52.459 54.753 -2.294 RESID 47 (A): CB 15.381 15.381 18.233 -2.852 RESID 47 (A): H 7.736 7.736 7.577 0.159 RESID 48 (N): N 120.090 120.090 116.984 3.106 RESID 48 (N): HA 4.550 4.550 4.400 0.150 RESID 48 (N): C 177.199 177.199 177.083 0.116 RESID 48 (N): CA 53.000 53.000 55.921 -2.921 RESID 48 (N): CB 35.100 35.100 38.697 -3.597 RESID 48 (N): H 8.828 8.828 8.445 0.383 RESID 49 (A): N 124.166 124.166 122.287 1.879 RESID 49 (A): HA 3.720 3.720 3.791 -0.071 RESID 49 (A): C 175.762 175.762 178.902 -3.140 RESID 49 (A): CA 53.178 53.178 54.563 -1.385 RESID 49 (A): CB 14.275 14.275 18.099 -3.824 RESID 49 (A): H 9.345 9.345 7.427 1.918 RESID 50 (K): N 117.253 117.253 115.094 2.159 RESID 50 (K): HA 4.110 4.110 3.857 0.253 RESID 50 (K): C 174.277 174.277 178.194 -3.917 RESID 50 (K): CA 56.616 56.616 58.461 -1.845 RESID 50 (K): CB 29.478 29.478 32.071 -2.593 RESID 50 (K): H 7.442 7.442 7.414 0.028 RESID 51 (K): N 120.250 120.250 116.316 3.934 RESID 51 (K): HA 4.020 4.020 4.318 -0.298 RESID 51 (K): C 176.318 176.318 178.438 -2.120 RESID 51 (K): CA 56.515 56.515 56.397 0.118 RESID 51 (K): CB 29.650 29.650 32.189 -2.539 RESID 51 (K): H 7.511 7.511 7.381 0.130 RESID 52 (E): N 115.902 115.902 118.367 -2.465 RESID 52 (E): HA 4.130 4.130 4.096 0.034 RESID 52 (E): C 178.267 178.267 178.531 -0.264 RESID 52 (E): CA 53.549 53.549 57.634 -4.085 RESID 52 (E): CB 26.856 26.856 29.526 -2.670 RESID 52 (E): H 7.833 7.833 7.599 0.234 RESID 53 (G): N 108.227 108.227 107.557 0.670 RESID 53 (G): C 180.364 180.364 174.668 5.696 RESID 53 (G): CA 43.550 43.550 46.136 -2.586 RESID 53 (G): H 7.654 7.654 8.029 -0.375 RESID 54 (V): N 121.579 121.579 122.080 -0.501 RESID 54 (V): HA 4.010 4.010 3.770 0.240 RESID 54 (V): C 179.352 179.352 176.091 3.261 RESID 54 (V): CA 58.692 58.692 63.391 -4.699 RESID 54 (V): CB 31.200 31.200 32.113 -0.913 RESID 54 (V): H 8.075 8.075 7.753 0.322 RESID 55 (K): N 127.601 127.601 125.342 2.259 RESID 55 (K): HA 4.230 4.230 3.792 0.438 RESID 55 (K): C 176.994 176.994 177.717 -0.723 RESID 55 (K): CA 53.706 53.706 56.600 -2.894 RESID 55 (K): CB 29.652 29.652 31.764 -2.112 RESID 55 (K): H 8.608 8.608 8.204 0.404 RESID 56 (F): N 126.038 126.038 126.042 -0.004 RESID 56 (F): HA 4.300 4.300 4.421 -0.121 RESID 56 (F): C 176.657 176.657 177.928 -1.271 RESID 56 (F): CA 58.862 58.862 60.545 -1.683 RESID 56 (F): CB 35.934 35.934 38.157 -2.223 RESID 56 (F): H 8.780 8.780 7.397 1.383 RESID 57 (E): N 118.728 118.728 119.225 -0.497 RESID 57 (E): HA 4.100 4.100 4.036 0.064 RESID 57 (E): C 177.818 177.818 177.879 -0.061 RESID 57 (E): CA 56.336 56.336 59.125 -2.789 RESID 57 (E): CB 26.057 26.057 28.852 -2.796 RESID 57 (E): H 9.282 9.282 8.978 0.304 RESID 58 (A): N 121.615 121.615 121.448 0.167 RESID 58 (A): HA 4.100 4.100 4.325 -0.225 RESID 58 (A): C 175.348 175.348 178.308 -2.960 RESID 58 (A): CA 51.500 51.500 52.909 -1.409 RESID 58 (A): CB 16.003 16.003 18.297 -2.294 RESID 58 (A): H 8.049 8.049 7.634 0.415 RESID 59 (F): N 115.057 115.057 118.651 -3.594 RESID 59 (F): HA 3.840 3.840 4.156 -0.316 RESID 59 (F): C 178.421 178.421 175.810 2.611 RESID 59 (F): CA 58.900 58.900 61.292 -2.392 RESID 59 (F): CB 35.837 35.837 39.228 -3.391 RESID 59 (F): H 7.967 7.967 8.828 -0.861 RESID 60 (T): N 107.477 107.477 111.392 -3.915 RESID 60 (T): HA 4.290 4.290 4.321 -0.031 RESID 60 (T): C 180.143 180.143 176.298 3.845 RESID 60 (T): CA 58.951 58.951 65.552 -6.601 RESID 60 (T): CB 66.966 66.966 69.343 -2.377 RESID 60 (T): H 7.296 7.296 7.704 -0.408 RESID 61 (N): N 120.734 120.734 120.397 0.337 RESID 61 (N): HA 4.740 4.740 4.619 0.121 RESID 61 (N): C 179.104 179.104 176.704 2.400 RESID 61 (N): CA 50.836 50.836 55.147 -4.311 RESID 61 (N): CB 36.204 36.204 38.152 -1.948 RESID 61 (N): H 7.689 7.689 8.483 -0.794 RESID 62 (T): N 115.239 115.239 117.865 -2.626 RESID 62 (T): HA 4.260 4.260 3.994 0.266 RESID 62 (T): C 179.728 179.728 175.746 3.982 RESID 62 (T): CA 59.822 59.822 66.532 -6.710 RESID 62 (T): CB 66.657 66.657 68.274 -1.617 RESID 62 (T): H 8.231 8.231 8.992 -0.761 RESID 63 (Q): N 122.551 122.551 119.227 3.324 RESID 63 (Q): HA 4.370 4.370 3.975 0.395 RESID 63 (Q): C 178.467 178.467 177.380 1.087 RESID 63 (Q): CA 53.584 53.584 58.669 -5.085 RESID 63 (Q): CB 26.500 26.500 28.111 -1.611 RESID 63 (Q): H 8.358 8.358 7.613 0.745 RESID 64 (T): N 114.977 114.977 113.769 1.208 RESID 64 (T): HA 4.200 4.200 4.248 -0.048 RESID 64 (T): C 179.482 179.482 176.636 2.846 RESID 64 (T): CA 59.945 59.945 65.112 -5.167 RESID 64 (T): CB 67.000 67.000 68.886 -1.886 RESID 64 (T): H 8.131 8.131 7.526 0.605 RESID 65 (G): N 111.511 111.511 109.627 1.884 RESID 65 (G): C 180.440 180.440 175.703 4.737 RESID 65 (G): CA 43.091 43.091 46.498 -3.407 RESID 65 (G): H 8.436 8.436 7.943 0.493 RESID 66 (S): N 115.487 115.487 116.744 -1.257 RESID 66 (S): HA 4.380 4.380 4.163 0.217 RESID 66 (S): C 180.102 180.102 176.322 3.780 RESID 66 (S): CA 56.000 56.000 60.373 -4.373 RESID 66 (S): CB 61.229 61.229 62.879 -1.650 RESID 66 (S): H 8.091 8.091 8.236 -0.145 RESID 67 (K): N 122.631 122.631 122.922 -0.291 RESID 67 (K): HA 4.310 4.310 4.064 0.246 RESID 67 (K): C 177.846 177.846 178.129 -0.283 RESID 67 (K): CA 53.702 53.702 58.930 -5.228 RESID 67 (K): CB 30.097 30.097 32.169 -2.072 RESID 67 (K): H 8.202 8.202 7.583 0.619 RESID 68 (I): N 121.396 121.396 117.999 3.397 RESID 68 (I): HA 4.080 4.080 4.075 0.005 RESID 68 (I): C 178.368 178.368 177.654 0.714 RESID 68 (I): CA 59.100 59.100 62.391 -3.291 RESID 68 (I): CB 35.828 35.828 37.521 -1.693 RESID 68 (I): H 8.052 8.052 7.682 0.370 RESID 69 (S): N 118.084 118.084 115.279 2.805 RESID 69 (S): HA 4.380 4.380 4.259 0.121 RESID 69 (S): C 180.397 180.397 174.685 5.712 RESID 69 (S): CA 56.001 56.001 60.222 -4.221 RESID 69 (S): CB 61.393 61.393 63.696 -2.303 RESID 69 (S): H 8.096 8.096 7.851 0.245 RESID 70 (E): N 122.218 122.218 116.747 5.471 RESID 70 (E): HA 4.310 4.310 3.999 0.311 RESID 70 (E): CA 53.890 53.890 57.558 -3.668 RESID 70 (E): CB 27.454 27.454 28.486 -1.032 RESID 70 (E): H 8.228 8.228 8.132 0.096 RESID 71 (K): N 117.950 117.950 116.635 1.315 RESID 71 (K): H 8.230 8.230 8.231 -0.001 RESID 72 (P): HA 4.160 4.160 4.643 -0.483 RESID 72 (P): C 175.983 175.983 176.887 -0.904 RESID 72 (P): CA 62.156 62.156 63.289 -1.133 RESID 72 (P): CB 28.879 28.879 30.179 -1.300 RESID 73 (E): N 118.365 118.365 120.279 -1.914 RESID 73 (E): HA 3.720 3.720 4.052 -0.332 RESID 73 (E): C 177.402 177.402 177.188 0.214 RESID 73 (E): CA 57.655 57.655 58.777 -1.122 RESID 73 (E): CB 26.304 26.304 29.073 -2.769 RESID 73 (E): H 8.874 8.874 8.603 0.271 RESID 74 (F): N 118.894 118.894 119.204 -0.310 RESID 74 (F): HA 4.060 4.060 4.251 -0.191 RESID 74 (F): C 177.253 177.253 176.651 0.602 RESID 74 (F): CA 58.623 58.623 60.492 -1.869 RESID 74 (F): CB 36.337 36.337 39.179 -2.842 RESID 74 (F): H 7.649 7.649 7.717 -0.068 RESID 75 (I): N 118.476 118.476 118.732 -0.256 RESID 75 (I): HA 3.170 3.170 3.243 -0.073 RESID 75 (I): C 177.522 177.522 177.449 0.073 RESID 75 (I): CA 61.438 61.438 64.286 -2.848 RESID 75 (I): CB 35.276 35.276 37.739 -2.463 RESID 75 (I): H 7.156 7.156 7.628 -0.472 RESID 76 (L): N 118.053 118.053 116.480 1.573 RESID 76 (L): HA 4.090 4.090 4.067 0.023 RESID 76 (L): C 175.634 175.634 178.276 -2.642 RESID 76 (L): CA 55.443 55.443 56.039 -0.596 RESID 76 (L): CB 39.885 39.885 40.937 -1.052 RESID 76 (L): H 7.665 7.665 7.849 -0.184 RESID 77 (K): N 115.154 115.154 120.923 -5.769 RESID 77 (K): HA 4.200 4.200 4.091 0.109 RESID 77 (K): C 177.832 177.832 178.036 -0.204 RESID 77 (K): CA 54.500 54.500 59.292 -4.793 RESID 77 (K): CB 30.100 30.100 32.644 -2.544 RESID 77 (K): H 8.074 8.074 7.467 0.607 RESID 78 (A): N 124.124 124.124 121.967 2.157 RESID 78 (A): HA 4.060 4.060 4.191 -0.131 RESID 78 (A): C 176.687 176.687 179.588 -2.901 RESID 78 (A): CA 52.300 52.300 55.071 -2.771 RESID 78 (A): CB 15.700 15.700 18.379 -2.679 RESID 78 (A): H 8.117 8.117 7.538 0.579 RESID 79 (K): N 117.300 117.300 117.822 -0.522 RESID 79 (K): HA 4.180 4.180 3.987 0.193 RESID 79 (K): CA 50.784 50.784 59.916 -9.133 RESID 79 (K): CB 35.983 35.983 32.475 3.508 RESID 79 (K): H 8.230 8.230 7.583 0.647 RESID 80 (I): N 117.900 117.900 115.430 2.470 RESID 80 (I): HA 3.530 3.530 4.049 -0.519 RESID 80 (I): C 176.589 176.589 177.541 -0.952 RESID 80 (I): CA 63.441 63.441 64.441 -1.000 RESID 80 (I): CB 35.732 35.732 37.972 -2.240 RESID 80 (I): H 7.930 7.930 7.356 0.574 RESID 81 (K): N 120.759 120.759 120.686 0.073 RESID 81 (K): HA 4.100 4.100 4.122 -0.022 RESID 81 (K): C 175.872 175.872 178.761 -2.889 RESID 81 (K): CA 56.558 56.558 58.992 -2.434 RESID 81 (K): CB 29.031 29.031 32.380 -3.349 RESID 81 (K): H 7.809 7.809 7.880 -0.071 RESID 82 (A): N 120.468 120.468 122.037 -1.569 RESID 82 (A): HA 3.830 3.830 4.281 -0.451 RESID 82 (A): C 175.208 175.208 179.616 -4.408 RESID 82 (A): CA 53.000 53.000 54.956 -1.956 RESID 82 (A): CB 15.707 15.707 18.508 -2.800 RESID 82 (A): H 8.176 8.176 8.374 -0.198 RESID 83 (I): N 118.060 118.060 115.591 2.469 RESID 83 (I): HA 3.420 3.420 3.810 -0.390 RESID 83 (I): CA 63.692 63.692 63.988 -0.296 RESID 83 (I): CB 35.110 35.110 37.539 -2.429 RESID 83 (I): H 8.437 8.437 7.533 0.904 RESID 84 (Q): N 119.720 119.720 118.970 0.750 RESID 84 (Q): HA 4.020 4.020 4.083 -0.063 RESID 84 (Q): C 174.979 174.979 178.958 -3.979 RESID 84 (Q): CA 57.000 57.000 58.657 -1.657 RESID 84 (Q): CB 25.507 25.507 28.337 -2.830 RESID 84 (Q): H 8.037 8.037 8.062 -0.025 RESID 85 (V): N 118.966 118.966 119.524 -0.558 RESID 85 (V): HA 3.660 3.660 3.845 -0.185 RESID 85 (V): C 175.691 175.691 177.476 -1.785 RESID 85 (V): CA 63.969 63.969 64.382 -0.413 RESID 85 (V): CB 29.001 29.001 31.130 -2.129 RESID 85 (V): H 7.746 7.746 7.477 0.269 RESID 86 (A): N 124.438 124.438 123.427 1.011 RESID 86 (A): HA 4.150 4.150 4.150 -0.000 RESID 86 (A): C 175.344 175.344 179.225 -3.881 RESID 86 (A): CA 52.448 52.448 55.504 -3.056 RESID 86 (A): CB 16.273 16.273 18.085 -1.812 RESID 86 (A): H 8.526 8.526 7.831 0.695 RESID 87 (E): N 118.476 118.476 117.562 0.914 RESID 87 (E): HA 4.030 4.030 3.906 0.124 RESID 87 (E): C 176.035 176.035 178.249 -2.214 RESID 87 (E): CA 56.700 56.700 58.624 -1.924 RESID 87 (E): CB 25.400 25.400 28.997 -3.596 RESID 87 (E): H 9.083 9.083 8.049 1.034 RESID 88 (R): N 118.853 118.853 120.032 -1.179 RESID 88 (R): HA 4.030 4.030 4.073 -0.043 RESID 88 (R): C 175.522 175.522 178.295 -2.773 RESID 88 (R): CA 57.618 57.618 57.784 -0.166 RESID 88 (R): CB 27.608 27.608 29.558 -1.950 RESID 88 (R): H 7.408 7.408 8.225 -0.817 RESID 89 (F): N 121.409 121.409 118.834 2.575 RESID 89 (F): HA 4.410 4.410 4.246 0.164 RESID 89 (F): C 179.187 179.187 177.806 1.381 RESID 89 (F): CA 58.100 58.100 62.394 -4.294 RESID 89 (F): CB 36.700 36.700 38.969 -2.269 RESID 89 (F): H 7.189 7.189 8.418 -1.229 RESID 90 (V): N 119.402 119.402 115.070 4.332 RESID 90 (V): HA 3.120 3.120 3.632 -0.512 RESID 90 (V): C 179.208 179.208 177.699 1.509 RESID 90 (V): CA 64.190 64.190 66.000 -1.810 RESID 90 (V): CB 28.784 28.784 31.169 -2.385 RESID 90 (V): H 8.101 8.101 8.028 0.073 RESID 91 (K): N 118.600 118.600 119.621 -1.021 RESID 91 (K): HA 3.800 3.800 4.096 -0.296 RESID 91 (K): C 176.409 176.409 178.764 -2.355 RESID 91 (K): CA 57.400 57.400 59.041 -1.641 RESID 91 (K): CB 29.800 29.800 32.174 -2.374 RESID 91 (K): H 7.930 7.930 7.548 0.382 RESID 92 (A): N 121.866 121.866 123.043 -1.177 RESID 92 (A): HA 3.950 3.950 4.425 -0.475 RESID 92 (A): C 175.359 175.359 179.410 -4.051 RESID 92 (A): CA 53.083 53.083 54.602 -1.519 RESID 92 (A): CB 14.671 14.671 18.630 -3.959 RESID 92 (A): H 7.521 7.521 8.340 -0.819 RESID 93 (I): N 119.093 119.093 118.657 0.436 RESID 93 (I): HA 3.390 3.390 3.782 -0.392 RESID 93 (I): C 177.295 177.295 177.967 -0.672 RESID 93 (I): CA 60.240 60.240 63.431 -3.191 RESID 93 (I): CB 31.948 31.948 36.937 -4.989 RESID 93 (I): H 8.001 8.001 8.239 -0.238 RESID 94 (K): N 116.932 116.932 118.192 -1.260 RESID 94 (K): HA 3.640 3.640 4.090 -0.450 RESID 94 (K): CA 58.815 58.815 59.390 -0.575 RESID 94 (K): CB 29.760 29.760 31.898 -2.138 RESID 94 (K): H 7.687 7.687 7.607 0.080 RESID 95 (E): N 117.800 117.800 120.786 -2.986 RESID 95 (E): HA 3.940 3.940 4.131 -0.191 RESID 95 (E): C 174.251 174.251 179.343 -5.092 RESID 95 (E): CA 56.700 56.700 59.067 -2.367 RESID 95 (E): CB 27.697 27.697 29.599 -1.902 RESID 95 (E): H 8.230 8.230 7.570 0.660 RESID 96 (E): N 118.069 118.069 118.485 -0.416 RESID 96 (E): HA 4.120 4.120 4.073 0.047 RESID 96 (E): C 175.679 175.679 178.789 -3.110 RESID 96 (E): CA 55.481 55.481 58.597 -3.116 RESID 96 (E): CB 25.962 25.962 28.808 -2.846 RESID 96 (E): H 8.702 8.702 8.212 0.490 RESID 97 (A): N 122.078 122.078 122.860 -0.782 RESID 97 (A): HA 4.020 4.020 4.103 -0.083 RESID 97 (A): C 175.621 175.621 179.302 -3.681 RESID 97 (A): CA 53.670 53.670 55.022 -1.352 RESID 97 (A): CB 15.326 15.326 18.292 -2.966 RESID 97 (A): H 8.807 8.807 7.641 1.166 RESID 98 (E): N 115.627 115.627 117.295 -1.668 RESID 98 (E): HA 3.890 3.890 3.960 -0.070 RESID 98 (E): C 174.926 174.926 178.191 -3.265 RESID 98 (E): CA 56.542 56.542 59.084 -2.542 RESID 98 (E): CB 26.247 26.247 29.199 -2.952 RESID 98 (E): H 7.796 7.796 8.082 -0.286 RESID 99 (K): N 118.873 118.873 118.114 0.759 RESID 99 (K): HA 4.040 4.040 4.260 -0.220 RESID 99 (K): C 175.810 175.810 178.853 -3.043 RESID 99 (K): CA 57.200 57.200 57.488 -0.288 RESID 99 (K): CB 29.901 29.901 32.108 -2.207 RESID 99 (K): H 7.516 7.516 7.352 0.164 RESID 100 (L): N 118.728 118.728 120.514 -1.786 RESID 100 (L): HA 4.410 4.410 4.392 0.018 RESID 100 (L): C 176.374 176.374 177.484 -1.110 RESID 100 (L): CA 52.482 52.482 55.536 -3.054 RESID 100 (L): CB 40.000 40.000 41.266 -1.266 RESID 100 (L): H 7.660 7.660 8.743 -1.083 RESID 101 (K): N 121.987 121.987 120.415 1.572 RESID 101 (K): HA 3.970 3.970 4.054 -0.084 RESID 101 (K): C 176.435 176.435 177.417 -0.982 RESID 101 (K): CA 58.000 58.000 59.136 -1.135 RESID 101 (K): CB 30.100 30.100 32.479 -2.379 RESID 101 (K): H 7.631 7.631 7.376 0.255 RESID 102 (K): N 116.559 116.559 116.370 0.189 RESID 102 (K): HA 4.340 4.340 4.197 0.143 RESID 102 (K): C 177.301 177.301 177.548 -0.247 RESID 102 (K): CA 55.286 55.286 57.971 -2.685 RESID 102 (K): CB 29.802 29.802 32.030 -2.228 RESID 102 (K): H 8.240 8.240 7.823 0.417 RESID 103 (S): N 112.546 112.546 114.623 -2.077 RESID 103 (S): HA 4.550 4.550 4.468 0.082 RESID 103 (S): C 179.309 179.309 175.687 3.622 RESID 103 (S): CA 56.000 56.000 58.703 -2.703 RESID 103 (S): CB 61.900 61.900 64.097 -2.197 RESID 103 (S): H 7.877 7.877 7.384 0.493 RESID 104 (G): N 111.508 111.508 111.033 0.475 RESID 104 (G): C 181.255 181.255 173.759 7.496 RESID 104 (G): CA 43.236 43.236 45.938 -2.701 RESID 104 (G): H 8.529 8.529 8.052 0.477 RESID 105 (S): N 115.615 115.615 114.408 1.207 RESID 105 (S): HA 4.670 4.670 4.637 0.033 RESID 105 (S): C 180.163 180.163 175.602 4.561 RESID 105 (S): CA 54.506 54.506 56.027 -1.521 RESID 105 (S): CB 62.200 62.200 63.737 -1.537 RESID 105 (S): H 7.680 7.680 7.657 0.023 RESID 106 (S): N 117.767 117.767 122.075 -4.308 RESID 106 (S): HA 4.430 4.430 4.255 0.175 RESID 106 (S): C 178.289 178.289 176.281 2.008 RESID 106 (S): CA 58.200 58.200 60.679 -2.479 RESID 106 (S): CB 60.505 60.505 62.901 -2.396 RESID 106 (S): H 8.754 8.754 8.795 -0.041 RESID 107 (G): N 109.025 109.025 109.917 -0.892 RESID 107 (G): C 178.538 178.538 175.462 3.076 RESID 107 (G): CA 43.706 43.706 46.362 -2.656 RESID 107 (G): H 8.369 8.369 8.240 0.129 RESID 108 (A): N 124.997 124.997 124.799 0.198 RESID 108 (A): HA 3.860 3.860 4.145 -0.285 RESID 108 (A): C 176.308 176.308 179.028 -2.720 RESID 108 (A): CA 51.691 51.691 54.629 -2.938 RESID 108 (A): CB 15.365 15.365 18.264 -2.899 RESID 108 (A): H 7.682 7.682 7.734 -0.052 RESID 109 (F): N 116.834 116.834 118.233 -1.399 RESID 109 (F): HA 4.380 4.380 4.203 0.177 RESID 109 (F): C 176.295 176.295 176.969 -0.674 RESID 109 (F): CA 58.200 58.200 60.546 -2.346 RESID 109 (F): CB 34.900 34.900 39.051 -4.152 RESID 109 (F): H 6.899 6.899 7.950 -1.051 RESID 110 (S): N 115.486 115.486 115.829 -0.343 RESID 110 (S): HA 4.260 4.260 4.016 0.244 RESID 110 (S): C 178.371 178.371 176.447 1.924 RESID 110 (S): CA 59.700 59.700 62.180 -2.480 RESID 110 (S): CB 59.700 59.700 62.693 -2.993 RESID 110 (S): H 8.635 8.635 7.589 1.046 RESID 111 (A): N 122.463 122.463 124.565 -2.102 RESID 111 (A): HA 4.310 4.310 3.994 0.316 RESID 111 (A): C 173.398 173.398 179.747 -6.349 RESID 111 (A): CA 52.315 52.315 54.898 -2.583 RESID 111 (A): CB 15.700 15.700 18.301 -2.601 RESID 111 (A): H 7.369 7.369 7.431 -0.062 RESID 112 (M): N 118.520 118.520 116.963 1.557 RESID 112 (M): HA 3.910 3.910 4.027 -0.117 RESID 112 (M): CA 58.135 58.135 58.940 -0.805 RESID 112 (M): CB 30.060 30.060 32.877 -2.817 RESID 112 (M): H 7.855 7.855 7.712 0.143 RESID 113 (Y): HA 4.170 4.170 3.914 0.256 RESID 113 (Y): CA 59.500 59.500 60.789 -1.289 RESID 113 (Y): CB 35.400 35.400 38.032 -2.631 RESID 114 (D): N 119.200 119.200 119.258 -0.058 RESID 114 (D): HA 4.140 4.140 4.173 -0.033 RESID 114 (D): CA 54.900 54.900 57.168 -2.268 RESID 114 (D): CB 37.000 37.000 39.921 -2.921 RESID 114 (D): H 8.400 8.400 8.508 -0.108 RESID 115 (L): N 119.800 119.800 119.744 0.056 RESID 115 (L): HA 4.180 4.180 4.344 -0.164 RESID 115 (L): C 176.370 176.370 177.915 -1.545 RESID 115 (L): CA 55.332 55.332 56.677 -1.345 RESID 115 (L): CB 40.198 40.198 42.048 -1.850 RESID 115 (L): H 7.560 7.560 7.025 0.535 RESID 116 (M): N 118.561 118.561 119.297 -0.736 RESID 116 (M): HA 3.970 3.970 3.811 0.159 RESID 116 (M): CA 58.631 58.631 58.770 -0.139 RESID 116 (M): CB 31.500 31.500 31.103 0.397 RESID 116 (M): H 7.765 7.765 7.941 -0.176 RESID 117 (I): N 120.300 120.300 118.593 1.707 RESID 117 (I): HA 3.630 3.630 3.489 0.141 RESID 117 (I): C 175.573 175.573 177.908 -2.335 RESID 117 (I): CA 59.500 59.500 65.437 -5.937 RESID 117 (I): CB 33.200 33.200 36.886 -3.686 RESID 117 (I): H 8.100 8.100 8.212 -0.112 RESID 118 (D): N 121.732 121.732 119.974 1.758 RESID 118 (D): HA 4.290 4.290 4.313 -0.023 RESID 118 (D): C 175.355 175.355 178.405 -3.050 RESID 118 (D): CA 55.300 55.300 56.755 -1.455 RESID 118 (D): CB 39.000 39.000 40.360 -1.360 RESID 118 (D): H 8.159 8.159 7.493 0.666 RESID 119 (V): N 109.788 109.788 118.264 -8.476 RESID 119 (V): HA 3.770 3.770 3.991 -0.221 RESID 119 (V): C 178.488 178.488 177.093 1.395 RESID 119 (V): CA 61.174 61.174 63.780 -2.606 RESID 119 (V): CB 28.800 28.800 32.606 -3.807 RESID 119 (V): H 7.857 7.857 8.220 -0.363 RESID 120 (S): N 117.284 117.284 114.984 2.300 RESID 120 (S): HA 3.890 3.890 4.130 -0.240 RESID 120 (S): C 180.093 180.093 176.342 3.751 RESID 120 (S): CA 60.800 60.800 61.045 -0.245 RESID 120 (S): CB 60.800 60.800 62.837 -2.037 RESID 120 (S): H 7.539 7.539 8.636 -1.097 RESID 121 (K): N 119.276 119.276 121.355 -2.079 RESID 121 (K): HA 4.180 4.180 4.138 0.042 RESID 121 (K): CA 58.745 58.745 60.286 -1.541 RESID 121 (K): CB 26.718 26.718 30.093 -3.376 RESID 121 (K): H 6.877 6.877 7.848 -0.971 RESID 122 (P): HA 4.430 4.430 4.304 0.126 RESID 122 (P): C 176.630 176.630 178.596 -1.966 RESID 122 (P): CA 62.952 62.952 65.144 -2.192 RESID 122 (P): CB 27.346 27.346 31.477 -4.131 RESID 123 (L): N 113.839 113.839 119.895 -6.056 RESID 123 (L): HA 3.970 3.970 3.996 -0.026 RESID 123 (L): C 176.000 176.000 177.976 -1.976 RESID 123 (L): CA 54.999 54.999 57.827 -2.828 RESID 123 (L): CB 37.700 37.700 41.700 -3.999 RESID 123 (L): H 6.715 6.715 7.671 -0.956 RESID 124 (E): N 120.000 120.000 118.740 1.260 RESID 124 (E): HA 4.110 4.110 3.845 0.265 RESID 124 (E): C 173.219 173.219 178.594 -5.375 RESID 124 (E): CA 57.000 57.000 58.788 -1.788 RESID 124 (E): CB 26.700 26.700 28.707 -2.007 RESID 124 (E): H 8.025 8.025 7.957 0.068 RESID 125 (E): N 120.313 120.313 119.594 0.719 RESID 125 (E): HA 3.990 3.990 4.069 -0.079 RESID 125 (E): C 177.734 177.734 177.749 -0.015 RESID 125 (E): CA 56.583 56.583 58.472 -1.889 RESID 125 (E): CB 26.738 26.738 29.402 -2.664 RESID 125 (E): H 7.821 7.821 8.408 -0.587 RESID 126 (I): N 108.644 108.644 118.561 -9.917 RESID 126 (I): HA 4.220 4.220 4.323 -0.103 RESID 126 (I): C 180.624 180.624 175.013 5.611 RESID 126 (I): CA 56.496 56.496 59.651 -3.155 RESID 126 (I): CB 35.962 35.962 39.479 -3.517 RESID 126 (I): H 6.930 6.930 7.918 -0.988 RESID 127 (G): N 103.229 103.229 108.682 -5.453 RESID 127 (G): C 179.309 179.309 174.523 4.786 RESID 127 (G): CA 43.286 43.286 45.652 -2.366 RESID 127 (G): H 7.371 7.371 7.691 -0.320 RESID 128 (I): N 122.701 122.701 118.592 4.109 RESID 128 (I): HA 4.110 4.110 4.204 -0.094 RESID 128 (I): C 180.818 180.818 176.129 4.689 RESID 128 (I): CA 57.311 57.311 61.276 -3.965 RESID 128 (I): CB 30.304 30.304 38.757 -8.453 RESID 128 (I): H 8.001 8.001 8.085 -0.084 RESID 129 (Q): N 122.400 122.400 119.728 2.672 RESID 129 (Q): HA 4.020 4.020 4.104 -0.084 RESID 129 (Q): C 177.999 177.999 175.953 2.046 RESID 129 (Q): CA 55.200 55.200 57.406 -2.206 RESID 129 (Q): CB 26.552 26.552 27.687 -1.135 RESID 129 (Q): H 7.563 7.563 8.677 -1.114 RESID 130 (K): N 116.060 116.060 119.731 -3.671 RESID 130 (K): HA 4.140 4.140 4.166 -0.026 RESID 130 (K): C 177.411 177.411 178.856 -1.445 RESID 130 (K): CA 54.500 54.500 58.444 -3.944 RESID 130 (K): CB 26.748 26.748 32.237 -5.489 RESID 130 (K): H 9.302 9.302 7.836 1.466 RESID 131 (M): N 119.708 119.708 117.271 2.437 RESID 131 (M): HA 4.380 4.380 4.195 0.185 RESID 131 (M): C 177.362 177.362 178.390 -1.028 RESID 131 (M): CA 55.550 55.550 58.284 -2.734 RESID 131 (M): CB 29.547 29.547 32.109 -2.562 RESID 131 (M): H 7.455 7.455 7.938 -0.483 RESID 132 (T): N 115.600 115.600 111.792 3.808 RESID 132 (T): HA 4.040 4.040 4.062 -0.022 RESID 132 (T): C 177.515 177.515 177.005 0.510 RESID 132 (T): CA 65.500 65.500 64.579 0.921 RESID 132 (T): CB 64.800 64.800 68.590 -3.790 RESID 132 (T): H 9.442 9.442 7.505 1.937 RESID 133 (G): N 108.898 108.898 109.605 -0.707 RESID 133 (G): C 178.860 178.860 175.936 2.924 RESID 133 (G): CA 44.500 44.500 47.512 -3.012 RESID 133 (G): H 7.962 7.962 8.035 -0.073 RESID 134 (T): N 119.852 119.852 118.149 1.703 RESID 134 (T): C 178.184 178.184 176.025 2.159 RESID 134 (T): CA 64.800 64.800 66.519 -1.719 RESID 134 (T): CB 66.537 66.537 68.492 -1.955 RESID 134 (T): H 8.007 8.007 7.205 0.802 RESID 135 (V): N 122.574 122.574 121.933 0.641 RESID 135 (V): HA 3.490 3.490 3.589 -0.099 RESID 135 (V): C 177.397 177.397 176.911 0.486 RESID 135 (V): CA 64.745 64.745 66.138 -1.393 RESID 135 (V): CB 29.440 29.440 31.741 -2.301 RESID 135 (V): H 7.614 7.614 8.616 -1.002 RESID 136 (K): N 118.311 118.311 119.124 -0.813 RESID 136 (K): HA 4.300 4.300 4.132 0.168 RESID 136 (K): C 174.212 174.212 179.357 -5.145 RESID 136 (K): CA 57.617 57.617 59.479 -1.862 RESID 136 (K): CB 30.110 30.110 32.107 -1.997 RESID 136 (K): H 8.343 8.343 7.542 0.801 RESID 137 (E): N 118.896 118.896 120.455 -1.559 RESID 137 (E): HA 3.980 3.980 4.192 -0.212 RESID 137 (E): C 174.759 174.759 178.688 -3.929 RESID 137 (E): CA 56.700 56.700 59.124 -2.425 RESID 137 (E): CB 26.345 26.345 29.448 -3.103 RESID 137 (E): H 8.784 8.784 7.893 0.891 RESID 138 (A): N 122.679 122.679 121.223 1.456 RESID 138 (A): HA 4.130 4.130 4.197 -0.067 RESID 138 (A): C 174.800 174.800 178.601 -3.801 RESID 138 (A): CA 52.492 52.492 54.317 -1.825 RESID 138 (A): CB 15.902 15.902 18.320 -2.418 RESID 138 (A): H 7.798 7.798 7.875 -0.077 RESID 139 (A): N 120.505 120.505 118.461 2.044 RESID 139 (A): HA 4.270 4.270 4.302 -0.032 RESID 139 (A): C 176.113 176.113 178.753 -2.640 RESID 139 (A): CA 50.336 50.336 53.400 -3.064 RESID 139 (A): CB 15.918 15.918 18.511 -2.593 RESID 139 (A): H 7.892 7.892 7.739 0.153 RESID 140 (Q): N 115.506 115.506 117.143 -1.637 RESID 140 (Q): HA 3.960 3.960 4.322 -0.362 RESID 140 (Q): C 177.350 177.350 177.633 -0.283 RESID 140 (Q): CA 54.984 54.984 57.713 -2.729 RESID 140 (Q): CB 26.000 26.000 28.783 -2.783 RESID 140 (Q): H 7.345 7.345 7.787 -0.442 RESID 141 (K): N 117.947 117.947 119.722 -1.775 RESID 141 (K): HA 4.200 4.200 4.364 -0.164 RESID 141 (K): C 177.315 177.315 176.705 0.610 RESID 141 (K): CA 55.359 55.359 57.380 -2.021 RESID 141 (K): CB 30.769 30.769 33.667 -2.898 RESID 141 (K): H 7.101 7.101 7.870 -0.769 RESID 142 (T): N 110.963 110.963 114.973 -4.010 RESID 142 (T): HA 4.590 4.590 4.791 -0.201 RESID 142 (T): CA 52.532 52.532 58.906 -6.374 RESID 142 (T): CB 67.827 67.827 68.416 -0.589 RESID 142 (T): H 7.976 7.976 7.897 0.079 RESID 143 (P): HA 4.480 4.480 4.269 0.211 RESID 143 (P): C 176.747 176.747 177.220 -0.473 RESID 143 (P): CA 60.100 60.100 62.988 -2.888 RESID 143 (P): CB 30.263 30.263 32.139 -1.876 RESID 144 (A): N 125.820 125.820 123.628 2.192 RESID 144 (A): HA 3.980 3.980 4.029 -0.049 RESID 144 (A): C 179.458 179.458 177.364 2.094 RESID 144 (A): CA 49.135 49.135 51.879 -2.744 RESID 144 (A): CB 15.030 15.030 17.524 -2.494 RESID 144 (A): H 8.514 8.514 8.282 0.232 RESID 145 (T): N 103.900 103.900 108.807 -4.907 RESID 145 (T): HA 4.420 4.420 3.914 0.506 RESID 145 (T): C 180.482 180.482 174.587 5.895 RESID 145 (T): CA 58.494 58.494 63.233 -4.739 RESID 145 (T): CB 67.100 67.100 68.664 -1.564 RESID 145 (T): H 7.369 7.369 7.584 -0.215 RESID 146 (T): N 108.100 108.100 112.992 -4.892 RESID 146 (T): HA 4.230 4.230 4.378 -0.148 RESID 146 (T): C 181.578 181.578 173.134 8.444 RESID 146 (T): CA 56.287 56.287 60.721 -4.434 RESID 146 (T): CB 70.627 70.627 71.992 -1.365 RESID 146 (T): H 7.085 7.085 6.943 0.142 RESID 147 (A): N 123.948 123.948 123.597 0.351 RESID 147 (A): HA 3.140 3.140 3.932 -0.792 RESID 147 (A): C 176.068 176.068 178.463 -2.395 RESID 147 (A): CA 52.485 52.485 54.684 -2.199 RESID 147 (A): CB 16.219 16.219 18.892 -2.674 RESID 147 (A): H 8.020 8.020 8.787 -0.767 RESID 148 (D): N 114.252 114.252 119.903 -5.651 RESID 148 (D): HA 4.180 4.180 4.352 -0.172 RESID 148 (D): C 175.290 175.290 178.411 -3.121 RESID 148 (D): CA 54.744 54.744 56.896 -2.152 RESID 148 (D): CB 37.228 37.228 39.854 -2.626 RESID 148 (D): H 8.070 8.070 8.282 -0.212 RESID 149 (G): N 110.182 110.182 108.696 1.486 RESID 149 (G): C 180.321 180.321 176.174 4.147 RESID 149 (G): CA 44.367 44.367 46.814 -2.447 RESID 149 (G): H 7.936 7.936 8.278 -0.342 RESID 150 (I): N 119.979 119.979 123.033 -3.054 RESID 150 (I): HA 3.780 3.780 3.585 0.195 RESID 150 (I): C 176.836 176.836 178.061 -1.225 RESID 150 (I): CA 58.920 58.920 65.349 -6.429 RESID 150 (I): CB 32.040 32.040 37.967 -5.927 RESID 150 (I): H 7.529 7.529 7.321 0.208 RESID 151 (I): N 120.175 120.175 118.592 1.583 RESID 151 (I): HA 3.350 3.350 3.578 -0.228 RESID 151 (I): C 177.776 177.776 177.798 -0.022 RESID 151 (I): CA 64.124 64.124 64.993 -0.869 RESID 151 (I): CB 35.434 35.434 37.698 -2.264 RESID 151 (I): H 8.388 8.388 7.846 0.542 RESID 152 (A): N 122.124 122.124 121.489 0.635 RESID 152 (A): HA 4.150 4.150 4.168 -0.018 RESID 152 (A): C 173.220 173.220 179.650 -6.430 RESID 152 (A): CA 52.479 52.479 54.591 -2.112 RESID 152 (A): CB 15.454 15.454 18.574 -3.120 RESID 152 (A): H 7.666 7.666 7.170 0.496 RESID 153 (I): N 123.049 123.049 120.024 3.025 RESID 153 (I): HA 3.570 3.570 3.705 -0.135 RESID 153 (I): C 176.921 176.921 177.549 -0.628 RESID 153 (I): CA 63.000 63.000 64.912 -1.912 RESID 153 (I): CB 36.671 36.671 37.481 -0.810 RESID 153 (I): H 8.524 8.524 8.123 0.401 RESID 154 (A): N 122.316 122.316 122.175 0.141 RESID 154 (A): HA 3.960 3.960 4.001 -0.041 RESID 154 (A): C 174.762 174.762 179.483 -4.721 RESID 154 (A): CA 52.620 52.620 54.854 -2.234 RESID 154 (A): CB 15.343 15.343 18.162 -2.819 RESID 154 (A): H 8.808 8.808 7.713 1.095 RESID 155 (Q): N 118.505 118.505 118.296 0.209 RESID 155 (Q): HA 3.770 3.770 4.053 -0.283 RESID 155 (Q): C 177.295 177.295 178.314 -1.019 RESID 155 (Q): CA 55.231 55.231 58.806 -3.575 RESID 155 (Q): CB 25.730 25.730 28.738 -3.008 RESID 155 (Q): H 8.826 8.826 8.554 0.272 RESID 156 (A): N 122.536 122.536 122.698 -0.162 RESID 156 (A): HA 4.140 4.140 4.198 -0.058 RESID 156 (A): CA 52.492 52.492 54.902 -2.410 RESID 156 (A): CB 15.608 15.608 18.319 -2.711 RESID 156 (A): H 7.775 7.775 7.467 0.308 RESID 157 (M): HA 4.010 4.010 4.112 -0.102 RESID 157 (M): C 175.902 175.902 178.468 -2.566 RESID 157 (M): CA 53.800 53.800 59.174 -5.374 RESID 157 (M): CB 29.500 29.500 32.778 -3.278 RESID 158 (E): N 121.905 121.905 119.919 1.986 RESID 158 (E): HA 3.770 3.770 3.922 -0.152 RESID 158 (E): C 176.915 176.915 178.523 -1.608 RESID 158 (E): CA 57.300 57.300 59.342 -2.042 RESID 158 (E): CB 27.505 27.505 29.599 -2.094 RESID 158 (E): H 8.304 8.304 7.782 0.522 RESID 159 (D): N 119.617 119.617 119.417 0.200 RESID 159 (D): HA 4.370 4.370 4.395 -0.025 RESID 159 (D): C 175.692 175.692 178.692 -3.000 RESID 159 (D): CA 54.955 54.955 57.230 -2.275 RESID 159 (D): CB 37.265 37.265 40.211 -2.946 RESID 159 (D): H 8.990 8.990 8.372 0.618 RESID 160 (K): N 120.615 120.615 119.607 1.008 RESID 160 (K): HA 4.290 4.290 4.108 0.182 RESID 160 (K): C 176.492 176.492 178.880 -2.388 RESID 160 (K): CA 56.371 56.371 58.699 -2.328 RESID 160 (K): CB 28.307 28.307 32.148 -3.841 RESID 160 (K): H 7.345 7.345 7.318 0.027 RESID 161 (L): N 118.928 118.928 117.684 1.244 RESID 161 (L): HA 3.840 3.840 3.973 -0.133 RESID 161 (L): C 175.923 175.923 178.825 -2.902 RESID 161 (L): CA 56.065 56.065 58.075 -2.010 RESID 161 (L): CB 38.400 38.400 41.161 -2.761 RESID 161 (L): H 8.501 8.501 7.727 0.774 RESID 162 (N): N 117.228 117.228 115.553 1.675 RESID 162 (N): HA 4.450 4.450 4.396 0.054 RESID 162 (N): C 176.515 176.515 177.193 -0.678 RESID 162 (N): CA 53.564 53.564 55.924 -2.360 RESID 162 (N): CB 35.476 35.476 37.908 -2.432 RESID 162 (N): H 8.978 8.978 7.781 1.197 RESID 163 (N): N 120.878 120.878 119.865 1.013 RESID 163 (N): HA 4.470 4.470 4.545 -0.075 RESID 163 (N): C 176.445 176.445 177.695 -1.250 RESID 163 (N): CA 54.419 54.419 56.116 -1.697 RESID 163 (N): CB 35.997 35.997 38.708 -2.711 RESID 163 (N): H 7.976 7.976 8.081 -0.105 RESID 164 (V): N 120.282 120.282 115.051 5.231 RESID 164 (V): HA 3.770 3.770 3.869 -0.099 RESID 164 (V): C 175.625 175.625 177.675 -2.050 RESID 164 (V): CA 64.126 64.126 65.918 -1.792 RESID 164 (V): CB 29.011 29.011 31.550 -2.539 RESID 164 (V): H 8.476 8.476 8.140 0.336 RESID 165 (N): N 120.633 120.633 119.267 1.366 RESID 165 (N): HA 4.410 4.410 4.344 0.066 RESID 165 (N): C 175.445 175.445 177.337 -1.892 RESID 165 (N): CA 53.871 53.871 56.047 -2.176 RESID 165 (N): CB 36.621 36.621 38.515 -1.894 RESID 165 (N): H 9.031 9.031 8.333 0.698 RESID 166 (K): N 122.353 122.353 117.861 4.492 RESID 166 (K): HA 4.140 4.140 4.141 -0.001 RESID 166 (K): C 176.115 176.115 178.057 -1.942 RESID 166 (K): CA 57.661 57.661 58.639 -0.978 RESID 166 (K): CB 29.407 29.407 32.520 -3.113 RESID 166 (K): H 8.136 8.136 7.966 0.170 RESID 167 (K): N 118.365 118.365 119.463 -1.098 RESID 167 (K): HA 4.170 4.170 4.214 -0.044 RESID 167 (K): C 174.344 174.344 178.660 -4.316 RESID 167 (K): CA 57.077 57.077 58.660 -1.583 RESID 167 (K): CB 29.278 29.278 32.821 -3.543 RESID 167 (K): H 7.486 7.486 7.546 -0.060 RESID 168 (Q): N 117.217 117.217 118.859 -1.642 RESID 168 (Q): HA 4.160 4.160 4.120 0.040 RESID 168 (Q): C 176.260 176.260 178.588 -2.328 RESID 168 (Q): CA 54.919 54.919 58.463 -3.544 RESID 168 (Q): CB 25.449 25.449 28.681 -3.232 RESID 168 (Q): H 8.440 8.440 8.555 -0.115 RESID 169 (H): N 116.407 116.407 117.588 -1.181 RESID 169 (H): HA 4.030 4.030 4.238 -0.208 RESID 169 (H): C 176.684 176.684 176.863 -0.179 RESID 169 (H): CA 58.980 58.980 58.682 0.298 RESID 169 (H): CB 25.148 25.148 29.839 -4.691 RESID 169 (H): H 8.202 8.202 7.838 0.364 RESID 170 (D): N 122.480 122.480 119.234 3.246 RESID 170 (D): HA 4.370 4.370 4.404 -0.034 RESID 170 (D): C 176.647 176.647 177.480 -0.833 RESID 170 (D): CA 54.960 54.960 57.070 -2.110 RESID 170 (D): CB 37.160 37.160 40.612 -3.452 RESID 170 (D): H 8.700 8.700 8.182 0.518 RESID 171 (A): N 122.452 122.452 121.578 0.874 RESID 171 (A): HA 4.150 4.150 4.153 -0.003 RESID 171 (A): CA 52.492 52.492 54.752 -2.260 RESID 171 (A): CB 15.608 15.608 18.483 -2.876 RESID 171 (A): H 7.770 7.770 7.482 0.288 RESID 172 (L): N 120.500 120.500 119.101 1.399 RESID 172 (L): HA 3.950 3.950 3.990 -0.040 RESID 172 (L): C 176.027 176.027 178.679 -2.652 RESID 172 (L): CA 55.152 55.152 57.648 -2.496 RESID 172 (L): CB 39.800 39.800 42.023 -2.223 RESID 172 (L): H 8.000 8.000 7.431 0.569 RESID 173 (K): N 119.755 119.755 117.802 1.953 RESID 173 (K): HA 4.000 4.000 3.958 0.042 RESID 173 (K): C 176.120 176.120 179.352 -3.232 RESID 173 (K): CA 56.522 56.522 59.042 -2.520 RESID 173 (K): CB 29.453 29.453 31.875 -2.422 RESID 173 (K): H 7.858 7.858 8.029 -0.171 RESID 174 (N): N 116.584 116.584 119.053 -2.469 RESID 174 (N): HA 4.520 4.520 4.414 0.106 RESID 174 (N): C 177.958 177.958 177.054 0.904 RESID 174 (N): CA 52.513 52.513 56.316 -3.804 RESID 174 (N): CB 36.029 36.029 38.452 -2.423 RESID 174 (N): H 7.715 7.715 7.649 0.066 RESID 175 (L): N 120.378 120.378 118.671 1.707 RESID 175 (L): HA 4.120 4.120 4.067 0.053 RESID 175 (L): C 175.981 175.981 177.736 -1.755 RESID 175 (L): CA 54.834 54.834 57.053 -2.219 RESID 175 (L): CB 39.540 39.540 41.654 -2.114 RESID 175 (L): H 7.614 7.614 7.776 -0.162 RESID 176 (K): N 119.162 119.162 117.930 1.232 RESID 176 (K): HA 4.140 4.140 4.049 0.091 RESID 176 (K): C 176.663 176.663 179.707 -3.044 RESID 176 (K): CA 54.905 54.905 58.824 -3.919 RESID 176 (K): CB 29.677 29.677 32.236 -2.559 RESID 176 (K): H 7.878 7.878 8.041 -0.163 RESID 177 (E): N 119.896 119.896 118.864 1.032 RESID 177 (E): HA 4.160 4.160 4.125 0.035 RESID 177 (E): C 177.300 177.300 177.962 -0.662 RESID 177 (E): CA 54.890 54.890 58.565 -3.675 RESID 177 (E): CB 27.078 27.078 29.536 -2.458 RESID 177 (E): H 8.007 8.007 7.850 0.157 RESID 178 (K): N 120.878 120.878 116.288 4.590 RESID 178 (K): HA 4.200 4.200 4.284 -0.084 RESID 178 (K): C 177.747 177.747 176.095 1.652 RESID 178 (K): CA 54.419 54.419 55.851 -1.432 RESID 178 (K): CB 30.018 30.018 32.503 -2.485 RESID 178 (K): H 7.979 7.979 7.386 0.593 RESID 179 (A): N 123.591 123.591 123.381 0.210 RESID 179 (A): HA 4.250 4.250 4.209 0.041 RESID 179 (A): C 176.648 176.648 177.540 -0.892 RESID 179 (A): CA 50.134 50.134 52.745 -2.611 RESID 179 (A): CB 16.246 16.246 19.195 -2.949 RESID 179 (A): H 7.959 7.959 7.156 0.803 RESID 180 (K): N 120.035 120.035 122.338 -2.303 RESID 180 (K): HA 4.290 4.290 4.497 -0.207 RESID 180 (K): C 177.694 177.694 176.968 0.726 RESID 180 (K): CA 54.084 54.084 55.830 -1.746 RESID 180 (K): CB 30.204 30.204 34.280 -4.076 RESID 180 (K): H 8.053 8.053 8.407 -0.354 RESID 181 (T): N 114.465 114.465 116.724 -2.259 RESID 181 (T): HA 4.290 4.290 4.233 0.057 RESID 181 (T): C 180.484 180.484 175.225 5.259 RESID 181 (T): CA 59.000 59.000 63.970 -4.970 RESID 181 (T): CB 67.134 67.134 68.904 -1.770 RESID 181 (T): H 7.963 7.963 8.462 -0.499 RESID 182 (A): N 126.390 126.390 124.049 2.341 RESID 182 (A): HA 4.380 4.380 4.182 0.198 RESID 182 (A): C 176.914 176.914 177.873 -0.959 RESID 182 (A): CA 49.928 49.928 53.082 -3.154 RESID 182 (A): CB 16.704 16.704 18.520 -1.816 RESID 182 (A): H 8.214 8.214 7.757 0.457 RESID 183 (T): N 113.501 113.501 114.444 -0.943 RESID 183 (T): HA 4.410 4.410 4.063 0.347 RESID 183 (T): C 179.980 179.980 173.725 6.255 RESID 183 (T): CA 58.977 58.977 64.310 -5.333 RESID 183 (T): CB 67.096 67.096 69.148 -2.052 RESID 183 (T): H 8.130 8.130 7.380 0.750 RESID 184 (T): N 116.540 116.540 118.771 -2.231 RESID 184 (T): HA 4.430 4.430 4.039 0.391 RESID 184 (T): C 180.724 180.724 173.779 6.945 RESID 184 (T): CA 58.970 58.970 62.593 -3.623 RESID 184 (T): CB 67.166 67.166 69.210 -2.044 RESID 184 (T): H 8.135 8.135 8.201 -0.066 N HA C CA CB H RESID 24 (T): -5.843 0.288 4.592 -5.058 0.143 0.435 RESID 25 (G): -5.510 ----- 5.205 -1.398 ----- 0.232 RESID 26 (E): 0.356 -0.067 -1.316 -2.407 -3.373 0.480 RESID 27 (T): 3.986 -0.407 3.775 -0.660 -1.880 -0.509 RESID 28 (K): 1.148 -0.503 0.109 -1.019 -2.451 -0.813 RESID 29 (I): -1.298 -0.202 -0.986 0.014 -3.279 -0.654 RESID 30 (R): 2.069 -0.078 -1.441 0.770 -0.743 0.428 RESID 31 (L): -4.700 0.131 -0.876 -4.230 -2.297 0.049 RESID 32 (E): ----- ----- 1.553 -3.441 -2.128 ----- RESID 33 (S): 5.156 0.241 ----- -3.058 -0.691 -0.256 RESID 34 (S): 2.286 ----- ----- -1.893 -3.124 0.135 RESID 35 (A): ----- -0.773 -3.109 -0.752 -3.045 ----- RESID 36 (Q): 0.640 -0.380 -0.901 -3.086 -3.301 -0.132 RESID 37 (E): -1.602 0.111 -3.915 -2.248 -2.665 0.372 RESID 38 (I): 1.239 -0.429 -0.015 -0.173 -1.213 -0.910 RESID 39 (K): -1.773 -0.361 -3.405 -1.921 -2.528 -0.696 RESID 40 (D): 0.725 -0.126 -2.652 -2.166 -3.701 1.360 RESID 41 (E): 2.494 ----- ----- -3.038 -2.122 0.665 RESID 42 (I): ----- -0.147 0.169 -2.091 -3.553 0.283 RESID 43 (N): 0.861 -0.175 2.093 -4.266 -2.334 -0.076 RESID 44 (K): 1.378 0.024 -0.222 -2.011 -2.175 0.625 RESID 45 (I): 6.530 -0.065 -1.287 -0.942 -2.181 -0.083 RESID 46 (K): -0.984 -0.282 -3.527 -1.144 -2.266 0.864 RESID 47 (A): 0.998 0.098 -5.604 -2.294 -2.852 0.159 RESID 48 (N): 3.106 0.150 0.116 -2.921 -3.597 0.383 RESID 49 (A): 1.879 -0.071 -3.140 -1.385 -3.824 1.918 RESID 50 (K): 2.159 0.253 -3.917 -1.845 -2.593 0.028 RESID 51 (K): 3.934 -0.298 -2.120 0.118 -2.539 0.130 RESID 52 (E): -2.465 0.034 -0.264 -4.085 -2.670 0.234 RESID 53 (G): 0.670 ----- 5.696 -2.586 ----- -0.375 RESID 54 (V): -0.501 0.240 3.261 -4.699 -0.913 0.322 RESID 55 (K): 2.259 0.438 -0.723 -2.894 -2.112 0.404 RESID 56 (F): -0.004 -0.121 -1.271 -1.683 -2.223 1.383 RESID 57 (E): -0.497 0.064 -0.061 -2.789 -2.796 0.304 RESID 58 (A): 0.167 -0.225 -2.960 -1.409 -2.294 0.415 RESID 59 (F): -3.594 -0.316 2.611 -2.392 -3.391 -0.861 RESID 60 (T): -3.915 -0.031 3.845 -6.601 -2.377 -0.408 RESID 61 (N): 0.337 0.121 2.400 -4.311 -1.948 -0.794 RESID 62 (T): -2.626 0.266 3.982 -6.710 -1.617 -0.761 RESID 63 (Q): 3.324 0.395 1.087 -5.085 -1.611 0.745 RESID 64 (T): 1.208 -0.048 2.846 -5.167 -1.886 0.605 RESID 65 (G): 1.884 ----- 4.737 -3.407 ----- 0.493 RESID 66 (S): -1.257 0.217 3.780 -4.373 -1.650 -0.145 RESID 67 (K): -0.291 0.246 -0.283 -5.228 -2.072 0.619 RESID 68 (I): 3.397 0.005 0.714 -3.291 -1.693 0.370 RESID 69 (S): 2.805 0.121 5.712 -4.221 -2.303 0.245 RESID 70 (E): 5.471 0.311 ----- -3.668 -1.032 0.096 RESID 71 (K): 1.315 ----- ----- ----- ----- -0.001 RESID 72 (P): ----- -0.483 -0.904 -1.133 -1.300 ----- RESID 73 (E): -1.914 -0.332 0.214 -1.122 -2.769 0.271 RESID 74 (F): -0.310 -0.191 0.602 -1.869 -2.842 -0.068 RESID 75 (I): -0.256 -0.073 0.073 -2.848 -2.463 -0.472 RESID 76 (L): 1.573 0.023 -2.642 -0.596 -1.052 -0.184 RESID 77 (K): -5.769 0.109 -0.204 -4.793 -2.544 0.607 RESID 78 (A): 2.157 -0.131 -2.901 -2.771 -2.679 0.579 RESID 79 (K): -0.522 0.193 ----- -9.133 3.508 0.647 RESID 80 (I): 2.470 -0.519 -0.952 -1.000 -2.240 0.574 RESID 81 (K): 0.073 -0.022 -2.889 -2.434 -3.349 -0.071 RESID 82 (A): -1.569 -0.451 -4.408 -1.956 -2.800 -0.198 RESID 83 (I): 2.469 -0.390 ----- -0.296 -2.429 0.904 RESID 84 (Q): 0.750 -0.063 -3.979 -1.657 -2.830 -0.025 RESID 85 (V): -0.558 -0.185 -1.785 -0.413 -2.129 0.269 RESID 86 (A): 1.011 -0.000 -3.881 -3.056 -1.812 0.695 RESID 87 (E): 0.914 0.124 -2.214 -1.924 -3.596 1.034 RESID 88 (R): -1.179 -0.043 -2.773 -0.166 -1.950 -0.817 RESID 89 (F): 2.575 0.164 1.381 -4.294 -2.269 -1.229 RESID 90 (V): 4.332 -0.512 1.509 -1.810 -2.385 0.073 RESID 91 (K): -1.021 -0.296 -2.355 -1.641 -2.374 0.382 RESID 92 (A): -1.177 -0.475 -4.051 -1.519 -3.959 -0.819 RESID 93 (I): 0.436 -0.392 -0.672 -3.191 -4.989 -0.238 RESID 94 (K): -1.260 -0.450 ----- -0.575 -2.138 0.080 RESID 95 (E): -2.986 -0.191 -5.092 -2.367 -1.902 0.660 RESID 96 (E): -0.416 0.047 -3.110 -3.116 -2.846 0.490 RESID 97 (A): -0.782 -0.083 -3.681 -1.352 -2.966 1.166 RESID 98 (E): -1.668 -0.070 -3.265 -2.542 -2.952 -0.286 RESID 99 (K): 0.759 -0.220 -3.043 -0.288 -2.207 0.164 RESID 100 (L): -1.786 0.018 -1.110 -3.054 -1.266 -1.083 RESID 101 (K): 1.572 -0.084 -0.982 -1.135 -2.379 0.255 RESID 102 (K): 0.189 0.143 -0.247 -2.685 -2.228 0.417 RESID 103 (S): -2.077 0.082 3.622 -2.703 -2.197 0.493 RESID 104 (G): 0.475 ----- 7.496 -2.701 ----- 0.477 RESID 105 (S): 1.207 0.033 4.561 -1.521 -1.537 0.023 RESID 106 (S): -4.308 0.175 2.008 -2.479 -2.396 -0.041 RESID 107 (G): -0.892 ----- 3.076 -2.656 ----- 0.129 RESID 108 (A): 0.198 -0.285 -2.720 -2.938 -2.899 -0.052 RESID 109 (F): -1.399 0.177 -0.674 -2.346 -4.152 -1.051 RESID 110 (S): -0.343 0.244 1.924 -2.480 -2.993 1.046 RESID 111 (A): -2.102 0.316 -6.349 -2.583 -2.601 -0.062 RESID 112 (M): 1.557 -0.117 ----- -0.805 -2.817 0.143 RESID 113 (Y): ----- 0.256 ----- -1.289 -2.631 ----- RESID 114 (D): -0.058 -0.033 ----- -2.268 -2.921 -0.108 RESID 115 (L): 0.056 -0.164 -1.545 -1.345 -1.850 0.535 RESID 116 (M): -0.736 0.159 ----- -0.139 0.397 -0.176 RESID 117 (I): 1.707 0.141 -2.335 -5.937 -3.686 -0.112 RESID 118 (D): 1.758 -0.023 -3.050 -1.455 -1.360 0.666 RESID 119 (V): -8.476 -0.221 1.395 -2.606 -3.807 -0.363 RESID 120 (S): 2.300 -0.240 3.751 -0.245 -2.037 -1.097 RESID 121 (K): -2.079 0.042 ----- -1.541 -3.376 -0.971 RESID 122 (P): ----- 0.126 -1.966 -2.192 -4.131 ----- RESID 123 (L): -6.056 -0.026 -1.976 -2.828 -3.999 -0.956 RESID 124 (E): 1.260 0.265 -5.375 -1.788 -2.007 0.068 RESID 125 (E): 0.719 -0.079 -0.015 -1.889 -2.664 -0.587 RESID 126 (I): -9.917 -0.103 5.611 -3.155 -3.517 -0.988 RESID 127 (G): -5.453 ----- 4.786 -2.366 ----- -0.320 RESID 128 (I): 4.109 -0.094 4.689 -3.965 -8.453 -0.084 RESID 129 (Q): 2.672 -0.084 2.046 -2.206 -1.135 -1.114 RESID 130 (K): -3.671 -0.026 -1.445 -3.944 -5.489 1.466 RESID 131 (M): 2.437 0.185 -1.028 -2.734 -2.562 -0.483 RESID 132 (T): 3.808 -0.022 0.510 0.921 -3.790 1.937 RESID 133 (G): -0.707 ----- 2.924 -3.012 ----- -0.073 RESID 134 (T): 1.703 ----- 2.159 -1.719 -1.955 0.802 RESID 135 (V): 0.641 -0.099 0.486 -1.393 -2.301 -1.002 RESID 136 (K): -0.813 0.168 -5.145 -1.862 -1.997 0.801 RESID 137 (E): -1.559 -0.212 -3.929 -2.425 -3.103 0.891 RESID 138 (A): 1.456 -0.067 -3.801 -1.825 -2.418 -0.077 RESID 139 (A): 2.044 -0.032 -2.640 -3.064 -2.593 0.153 RESID 140 (Q): -1.637 -0.362 -0.283 -2.729 -2.783 -0.442 RESID 141 (K): -1.775 -0.164 0.610 -2.021 -2.898 -0.769 RESID 142 (T): -4.010 -0.201 ----- -6.374 -0.589 0.079 RESID 143 (P): ----- 0.211 -0.473 -2.888 -1.876 ----- RESID 144 (A): 2.192 -0.049 2.094 -2.744 -2.494 0.232 RESID 145 (T): -4.907 0.506 5.895 -4.739 -1.564 -0.215 RESID 146 (T): -4.892 -0.148 8.444 -4.434 -1.365 0.142 RESID 147 (A): 0.351 -0.792 -2.395 -2.199 -2.674 -0.767 RESID 148 (D): -5.651 -0.172 -3.121 -2.152 -2.626 -0.212 RESID 149 (G): 1.486 ----- 4.147 -2.447 ----- -0.342 RESID 150 (I): -3.054 0.195 -1.225 -6.429 -5.927 0.208 RESID 151 (I): 1.583 -0.228 -0.022 -0.869 -2.264 0.542 RESID 152 (A): 0.635 -0.018 -6.430 -2.112 -3.120 0.496 RESID 153 (I): 3.025 -0.135 -0.628 -1.912 -0.810 0.401 RESID 154 (A): 0.141 -0.041 -4.721 -2.234 -2.819 1.095 RESID 155 (Q): 0.209 -0.283 -1.019 -3.575 -3.008 0.272 RESID 156 (A): -0.162 -0.058 ----- -2.410 -2.711 0.308 RESID 157 (M): ----- -0.102 -2.566 -5.374 -3.278 ----- RESID 158 (E): 1.986 -0.152 -1.608 -2.042 -2.094 0.522 RESID 159 (D): 0.200 -0.025 -3.000 -2.275 -2.946 0.618 RESID 160 (K): 1.008 0.182 -2.388 -2.328 -3.841 0.027 RESID 161 (L): 1.244 -0.133 -2.902 -2.010 -2.761 0.774 RESID 162 (N): 1.675 0.054 -0.678 -2.360 -2.432 1.197 RESID 163 (N): 1.013 -0.075 -1.250 -1.697 -2.711 -0.105 RESID 164 (V): 5.231 -0.099 -2.050 -1.792 -2.539 0.336 RESID 165 (N): 1.366 0.066 -1.892 -2.176 -1.894 0.698 RESID 166 (K): 4.492 -0.001 -1.942 -0.978 -3.113 0.170 RESID 167 (K): -1.098 -0.044 -4.316 -1.583 -3.543 -0.060 RESID 168 (Q): -1.642 0.040 -2.328 -3.544 -3.232 -0.115 RESID 169 (H): -1.181 -0.208 -0.179 0.298 -4.691 0.364 RESID 170 (D): 3.246 -0.034 -0.833 -2.110 -3.452 0.518 RESID 171 (A): 0.874 -0.003 ----- -2.260 -2.876 0.288 RESID 172 (L): 1.399 -0.040 -2.652 -2.496 -2.223 0.569 RESID 173 (K): 1.953 0.042 -3.232 -2.520 -2.422 -0.171 RESID 174 (N): -2.469 0.106 0.904 -3.804 -2.423 0.066 RESID 175 (L): 1.707 0.053 -1.755 -2.219 -2.114 -0.162 RESID 176 (K): 1.232 0.091 -3.044 -3.919 -2.559 -0.163 RESID 177 (E): 1.032 0.035 -0.662 -3.675 -2.458 0.157 RESID 178 (K): 4.590 -0.084 1.652 -1.432 -2.485 0.593 RESID 179 (A): 0.210 0.041 -0.892 -2.611 -2.949 0.803 RESID 180 (K): -2.303 -0.207 0.726 -1.746 -4.076 -0.354 RESID 181 (T): -2.259 0.057 5.259 -4.970 -1.770 -0.499 RESID 182 (A): 2.341 0.198 -0.959 -3.154 -1.816 0.457 RESID 183 (T): -0.943 0.347 6.255 -5.333 -2.052 0.750 RESID 184 (T): -2.231 0.391 6.945 -3.623 -2.044 -0.066 DATA CS_STAT_INFO N RMS: 2.666 ppm Count: 154 Average Difference: -0.059 +/- 2.674 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 165 Average Difference: 0.029 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 3.075 ppm Count: 146 Average Difference: 0.339 +/- 3.067 ppm DATA CS_STAT_INFO CA RMS: 2.948 ppm Count: 161 Average Difference: 2.522 +/- 1.530 ppm DATA CS_STAT_INFO CB RMS: 2.772 ppm Count: 153 Average Difference: 2.526 +/- 1.145 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 155 Average Difference: -0.128 +/- 0.598 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 23 (L): N 121.401 121.401 120.453 0.948 RESID 23 (L): HA 4.450 4.450 4.731 -0.281 RESID 23 (L): C 178.301 178.301 176.846 1.455 RESID 23 (L): CA 51.907 51.907 54.418 -2.511 RESID 23 (L): CB 40.685 40.685 42.839 -2.154 RESID 23 (L): H 8.862 8.862 8.164 0.698 RESID 24 (T): N 112.555 112.555 117.226 -4.671 RESID 24 (T): HA 4.630 4.630 4.378 0.252 RESID 24 (T): C 179.427 179.427 174.400 5.027 RESID 24 (T): CA 57.666 57.666 62.309 -4.643 RESID 24 (T): CB 69.910 69.910 69.644 0.267 RESID 24 (T): H 8.662 8.662 8.271 0.391 RESID 25 (G): N 108.584 108.584 110.693 -2.109 RESID 25 (G): C 179.516 179.516 175.023 4.493 RESID 25 (G): CA 43.900 43.900 44.148 -0.248 RESID 25 (G): H 8.537 8.537 8.399 0.138 RESID 26 (E): N 124.433 124.433 117.844 6.589 RESID 26 (E): HA 3.980 3.980 4.152 -0.172 RESID 26 (E): C 176.555 176.555 177.809 -1.254 RESID 26 (E): CA 56.430 56.430 58.470 -2.040 RESID 26 (E): CB 26.200 26.200 29.788 -3.588 RESID 26 (E): H 8.893 8.893 8.657 0.236 RESID 27 (T): N 117.620 117.620 114.042 3.578 RESID 27 (T): HA 3.690 3.690 4.125 -0.435 RESID 27 (T): C 179.362 179.362 175.262 4.100 RESID 27 (T): CA 64.603 64.603 64.275 0.327 RESID 27 (T): CB 66.507 66.507 68.626 -2.119 RESID 27 (T): H 7.981 7.981 8.006 -0.025 RESID 28 (K): N 120.081 120.081 118.956 1.125 RESID 28 (K): HA 3.580 3.580 4.248 -0.668 RESID 28 (K): C 177.885 177.885 177.517 0.368 RESID 28 (K): CA 57.601 57.601 57.203 0.398 RESID 28 (K): CB 29.957 29.957 32.918 -2.961 RESID 28 (K): H 6.871 6.871 7.676 -0.805 RESID 29 (I): N 116.356 116.356 118.241 -1.885 RESID 29 (I): HA 3.780 3.780 4.069 -0.289 RESID 29 (I): C 175.116 175.116 176.209 -1.093 RESID 29 (I): CA 61.465 61.465 60.718 0.747 RESID 29 (I): CB 35.500 35.500 38.912 -3.412 RESID 29 (I): H 7.263 7.263 7.454 -0.191 RESID 30 (R): N 120.569 120.569 118.099 2.470 RESID 30 (R): HA 4.020 4.020 3.869 0.151 RESID 30 (R): C 174.544 174.544 176.918 -2.374 RESID 30 (R): CA 57.609 57.609 59.067 -1.458 RESID 30 (R): CB 27.900 27.900 28.718 -0.818 RESID 30 (R): H 8.575 8.575 8.157 0.418 RESID 31 (L): N 115.286 115.286 115.152 0.134 RESID 31 (L): HA 4.300 4.300 4.759 -0.459 RESID 31 (L): C 177.233 177.233 177.094 0.139 RESID 31 (L): CA 52.777 52.777 54.723 -1.946 RESID 31 (L): CB 39.799 39.799 43.142 -3.343 RESID 31 (L): H 8.216 8.216 8.205 0.011 RESID 32 (E): C 178.077 178.077 176.688 1.389 RESID 32 (E): CA 53.900 53.900 58.554 -4.654 RESID 32 (E): CB 27.300 27.300 29.679 -2.379 RESID 33 (S): N 116.557 116.557 112.550 4.007 RESID 33 (S): HA 4.400 4.400 4.636 -0.236 RESID 33 (S): CA 55.811 55.811 57.422 -1.611 RESID 33 (S): CB 61.214 61.214 66.238 -5.024 RESID 33 (S): H 8.248 8.248 7.748 0.500 RESID 34 (S): N 118.100 118.100 118.170 -0.070 RESID 34 (S): CA 56.100 56.100 58.663 -2.563 RESID 34 (S): CB 61.200 61.200 63.798 -2.598 RESID 34 (S): H 8.310 8.310 8.605 -0.295 RESID 35 (A): HA 3.530 3.530 4.295 -0.765 RESID 35 (A): C 175.310 175.310 178.029 -2.719 RESID 35 (A): CA 52.418 52.418 53.896 -1.478 RESID 35 (A): CB 15.710 15.710 18.454 -2.744 RESID 36 (Q): N 118.274 118.274 116.482 1.792 RESID 36 (Q): HA 3.670 3.670 4.243 -0.573 RESID 36 (Q): C 177.033 177.033 178.028 -0.995 RESID 36 (Q): CA 55.286 55.286 57.770 -2.484 RESID 36 (Q): CB 24.995 24.995 28.462 -3.467 RESID 36 (Q): H 8.008 8.008 8.178 -0.170 RESID 37 (E): N 118.330 118.330 120.957 -2.627 RESID 37 (E): HA 4.110 4.110 4.154 -0.044 RESID 37 (E): C 174.792 174.792 178.707 -3.915 RESID 37 (E): CA 57.310 57.310 58.886 -1.576 RESID 37 (E): CB 26.750 26.750 29.426 -2.676 RESID 37 (E): H 7.950 7.950 7.597 0.353 RESID 38 (I): N 117.793 117.793 116.681 1.112 RESID 38 (I): HA 3.520 3.520 3.718 -0.198 RESID 38 (I): C 177.814 177.814 177.430 0.384 RESID 38 (I): CA 62.950 62.950 64.172 -1.222 RESID 38 (I): CB 35.431 35.431 37.369 -1.938 RESID 38 (I): H 7.183 7.183 8.244 -1.061 RESID 39 (K): N 118.913 118.913 120.637 -1.724 RESID 39 (K): HA 3.690 3.690 3.913 -0.223 RESID 39 (K): C 175.474 175.474 178.340 -2.866 RESID 39 (K): CA 57.840 57.840 60.083 -2.243 RESID 39 (K): CB 29.360 29.360 31.826 -2.466 RESID 39 (K): H 6.984 6.984 7.823 -0.839 RESID 40 (D): N 119.237 119.237 118.847 0.390 RESID 40 (D): HA 4.360 4.360 4.428 -0.068 RESID 40 (D): C 175.490 175.490 177.844 -2.354 RESID 40 (D): CA 54.637 54.637 56.938 -2.301 RESID 40 (D): CB 37.301 37.301 41.022 -3.721 RESID 40 (D): H 9.078 9.078 7.820 1.258 RESID 41 (E): N 122.263 122.263 120.208 2.055 RESID 41 (E): CA 55.929 55.929 59.105 -3.176 RESID 41 (E): CB 27.454 27.454 29.545 -2.091 RESID 41 (E): H 8.152 8.152 7.393 0.759 RESID 42 (I): HA 3.640 3.640 3.709 -0.069 RESID 42 (I): C 177.699 177.699 177.834 -0.135 RESID 42 (I): CA 62.800 62.800 64.778 -1.978 RESID 42 (I): CB 33.800 33.800 37.128 -3.328 RESID 42 (I): H 8.330 8.330 7.851 0.479 RESID 43 (N): N 119.200 119.200 118.565 0.635 RESID 43 (N): HA 4.150 4.150 4.455 -0.305 RESID 43 (N): C 178.830 178.830 176.688 2.142 RESID 43 (N): CA 51.800 51.800 55.520 -3.720 RESID 43 (N): CB 35.800 35.800 38.182 -2.382 RESID 43 (N): H 8.080 8.080 7.988 0.092 RESID 44 (K): N 121.577 121.577 120.086 1.491 RESID 44 (K): HA 4.050 4.050 3.977 0.073 RESID 44 (K): C 178.187 178.187 178.503 -0.316 RESID 44 (K): CA 57.300 57.300 59.313 -2.013 RESID 44 (K): CB 30.152 30.152 32.372 -2.220 RESID 44 (K): H 7.958 7.958 7.609 0.349 RESID 45 (I): N 121.849 121.849 114.375 7.474 RESID 45 (I): HA 3.790 3.790 4.064 -0.274 RESID 45 (I): C 176.264 176.264 177.436 -1.172 RESID 45 (I): CA 63.600 63.600 63.904 -0.304 RESID 45 (I): CB 35.405 35.405 37.515 -2.110 RESID 45 (I): H 8.296 8.296 8.221 0.075 RESID 46 (K): N 119.213 119.213 120.226 -1.013 RESID 46 (K): HA 3.700 3.700 3.823 -0.123 RESID 46 (K): C 175.165 175.165 178.201 -3.036 RESID 46 (K): CA 58.100 58.100 59.181 -1.081 RESID 46 (K): CB 29.909 29.909 32.059 -2.150 RESID 46 (K): H 8.277 8.277 7.745 0.532 RESID 47 (A): N 122.073 122.073 120.535 1.538 RESID 47 (A): HA 4.140 4.140 4.043 0.097 RESID 47 (A): C 173.625 173.625 179.577 -5.952 RESID 47 (A): CA 52.459 52.459 54.743 -2.284 RESID 47 (A): CB 15.381 15.381 18.162 -2.781 RESID 47 (A): H 7.736 7.736 7.604 0.132 RESID 48 (N): N 120.090 120.090 115.900 4.190 RESID 48 (N): HA 4.550 4.550 4.350 0.200 RESID 48 (N): C 177.199 177.199 176.858 0.341 RESID 48 (N): CA 53.000 53.000 55.367 -2.367 RESID 48 (N): CB 35.100 35.100 38.412 -3.312 RESID 48 (N): H 8.828 8.828 8.336 0.492 RESID 49 (A): N 124.166 124.166 121.839 2.327 RESID 49 (A): HA 3.720 3.720 4.510 -0.790 RESID 49 (A): C 175.762 175.762 178.249 -2.487 RESID 49 (A): CA 53.178 53.178 54.148 -0.970 RESID 49 (A): CB 14.275 14.275 18.898 -4.623 RESID 49 (A): H 9.345 9.345 7.428 1.917 RESID 50 (K): N 117.253 117.253 117.297 -0.044 RESID 50 (K): HA 4.110 4.110 2.983 1.127 RESID 50 (K): C 174.277 174.277 179.135 -4.858 RESID 50 (K): CA 56.616 56.616 58.536 -1.920 RESID 50 (K): CB 29.478 29.478 31.965 -2.487 RESID 50 (K): H 7.442 7.442 7.378 0.064 RESID 51 (K): N 120.250 120.250 118.919 1.331 RESID 51 (K): HA 4.020 4.020 4.158 -0.138 RESID 51 (K): C 176.318 176.318 177.851 -1.533 RESID 51 (K): CA 56.515 56.515 58.099 -1.584 RESID 51 (K): CB 29.650 29.650 32.487 -2.837 RESID 51 (K): H 7.511 7.511 7.546 -0.035 RESID 52 (E): N 115.902 115.902 116.968 -1.066 RESID 52 (E): HA 4.130 4.130 4.100 0.030 RESID 52 (E): C 178.267 178.267 177.881 0.386 RESID 52 (E): CA 53.549 53.549 57.158 -3.609 RESID 52 (E): CB 26.856 26.856 29.127 -2.271 RESID 52 (E): H 7.833 7.833 7.413 0.420 RESID 53 (G): N 108.227 108.227 108.160 0.067 RESID 53 (G): C 180.364 180.364 174.762 5.602 RESID 53 (G): CA 43.550 43.550 46.100 -2.550 RESID 53 (G): H 7.654 7.654 7.939 -0.285 RESID 54 (V): N 121.579 121.579 122.336 -0.757 RESID 54 (V): HA 4.010 4.010 3.922 0.088 RESID 54 (V): C 179.352 179.352 175.386 3.966 RESID 54 (V): CA 58.692 58.692 62.687 -3.995 RESID 54 (V): CB 31.200 31.200 32.873 -1.673 RESID 54 (V): H 8.075 8.075 7.953 0.122 RESID 55 (K): N 127.601 127.601 126.727 0.874 RESID 55 (K): HA 4.230 4.230 3.749 0.481 RESID 55 (K): C 176.994 176.994 177.174 -0.180 RESID 55 (K): CA 53.706 53.706 56.798 -3.092 RESID 55 (K): CB 29.652 29.652 31.342 -1.690 RESID 55 (K): H 8.608 8.608 8.223 0.385 RESID 56 (F): N 126.038 126.038 123.049 2.989 RESID 56 (F): HA 4.300 4.300 4.135 0.165 RESID 56 (F): C 176.657 176.657 177.371 -0.714 RESID 56 (F): CA 58.862 58.862 60.823 -1.961 RESID 56 (F): CB 35.934 35.934 38.138 -2.204 RESID 56 (F): H 8.780 8.780 7.120 1.660 RESID 57 (E): N 118.728 118.728 118.345 0.383 RESID 57 (E): HA 4.100 4.100 4.053 0.047 RESID 57 (E): C 177.818 177.818 177.465 0.353 RESID 57 (E): CA 56.336 56.336 58.594 -2.259 RESID 57 (E): CB 26.057 26.057 28.590 -2.533 RESID 57 (E): H 9.282 9.282 8.794 0.488 RESID 58 (A): N 121.615 121.615 121.477 0.138 RESID 58 (A): HA 4.100 4.100 4.225 -0.125 RESID 58 (A): C 175.348 175.348 178.807 -3.459 RESID 58 (A): CA 51.500 51.500 53.682 -2.182 RESID 58 (A): CB 16.003 16.003 18.779 -2.776 RESID 58 (A): H 8.049 8.049 7.566 0.483 RESID 59 (F): N 115.057 115.057 119.028 -3.971 RESID 59 (F): HA 3.840 3.840 4.112 -0.272 RESID 59 (F): C 178.421 178.421 176.277 2.144 RESID 59 (F): CA 58.900 58.900 60.657 -1.757 RESID 59 (F): CB 35.837 35.837 38.536 -2.700 RESID 59 (F): H 7.967 7.967 8.000 -0.033 RESID 60 (T): N 107.477 107.477 112.529 -5.052 RESID 60 (T): HA 4.290 4.290 3.585 0.705 RESID 60 (T): C 180.143 180.143 175.327 4.816 RESID 60 (T): CA 58.951 58.951 64.853 -5.902 RESID 60 (T): CB 66.966 66.966 68.982 -2.016 RESID 60 (T): H 7.296 7.296 7.512 -0.216 RESID 61 (N): N 120.734 120.734 117.959 2.775 RESID 61 (N): HA 4.740 4.740 4.565 0.175 RESID 61 (N): C 179.104 179.104 177.115 1.989 RESID 61 (N): CA 50.836 50.836 55.385 -4.549 RESID 61 (N): CB 36.204 36.204 38.638 -2.434 RESID 61 (N): H 7.689 7.689 7.544 0.145 RESID 62 (T): N 115.239 115.239 117.159 -1.920 RESID 62 (T): HA 4.260 4.260 3.874 0.386 RESID 62 (T): C 179.728 179.728 175.643 4.085 RESID 62 (T): CA 59.822 59.822 64.835 -5.013 RESID 62 (T): CB 66.657 66.657 68.294 -1.637 RESID 62 (T): H 8.231 8.231 8.186 0.045 RESID 63 (Q): N 122.551 122.551 121.003 1.548 RESID 63 (Q): HA 4.370 4.370 3.858 0.512 RESID 63 (Q): C 178.467 178.467 178.959 -0.492 RESID 63 (Q): CA 53.584 53.584 59.448 -5.864 RESID 63 (Q): CB 26.500 26.500 28.180 -1.680 RESID 63 (Q): H 8.358 8.358 7.984 0.374 RESID 64 (T): N 114.977 114.977 116.266 -1.289 RESID 64 (T): HA 4.200 4.200 4.048 0.152 RESID 64 (T): C 179.482 179.482 176.836 2.646 RESID 64 (T): CA 59.945 59.945 66.641 -6.696 RESID 64 (T): CB 67.000 67.000 68.315 -1.315 RESID 64 (T): H 8.131 8.131 7.704 0.427 RESID 65 (G): N 111.511 111.511 109.659 1.852 RESID 65 (G): C 180.440 180.440 175.677 4.763 RESID 65 (G): CA 43.091 43.091 46.860 -3.769 RESID 65 (G): H 8.436 8.436 7.826 0.610 RESID 66 (S): N 115.487 115.487 117.767 -2.280 RESID 66 (S): HA 4.380 4.380 4.061 0.319 RESID 66 (S): C 180.102 180.102 175.915 4.187 RESID 66 (S): CA 56.000 56.000 61.378 -5.378 RESID 66 (S): CB 61.229 61.229 62.876 -1.647 RESID 66 (S): H 8.091 8.091 8.454 -0.363 RESID 67 (K): N 122.631 122.631 121.313 1.318 RESID 67 (K): HA 4.310 4.310 4.067 0.243 RESID 67 (K): C 177.846 177.846 177.957 -0.111 RESID 67 (K): CA 53.702 53.702 59.117 -5.415 RESID 67 (K): CB 30.097 30.097 32.721 -2.624 RESID 67 (K): H 8.202 8.202 7.753 0.449 RESID 68 (I): N 121.396 121.396 116.035 5.361 RESID 68 (I): HA 4.080 4.080 4.211 -0.131 RESID 68 (I): C 178.368 178.368 177.464 0.904 RESID 68 (I): CA 59.100 59.100 61.648 -2.548 RESID 68 (I): CB 35.828 35.828 37.937 -2.109 RESID 68 (I): H 8.052 8.052 7.644 0.408 RESID 69 (S): N 118.084 118.084 117.303 0.781 RESID 69 (S): HA 4.380 4.380 4.202 0.178 RESID 69 (S): C 180.397 180.397 174.972 5.425 RESID 69 (S): CA 56.001 56.001 61.368 -5.367 RESID 69 (S): CB 61.393 61.393 63.461 -2.068 RESID 69 (S): H 8.096 8.096 8.501 -0.405 RESID 70 (E): N 122.218 122.218 115.930 6.288 RESID 70 (E): HA 4.310 4.310 4.365 -0.055 RESID 70 (E): CA 53.890 53.890 57.306 -3.416 RESID 70 (E): CB 27.454 27.454 31.084 -3.630 RESID 70 (E): H 8.228 8.228 8.684 -0.456 RESID 71 (K): N 117.950 117.950 117.189 0.761 RESID 71 (K): H 8.230 8.230 7.922 0.308 RESID 72 (P): HA 4.160 4.160 4.599 -0.439 RESID 72 (P): C 175.983 175.983 177.109 -1.126 RESID 72 (P): CA 62.156 62.156 63.044 -0.888 RESID 72 (P): CB 28.879 28.879 29.739 -0.860 RESID 73 (E): N 118.365 118.365 119.398 -1.033 RESID 73 (E): HA 3.720 3.720 3.956 -0.236 RESID 73 (E): C 177.402 177.402 177.649 -0.247 RESID 73 (E): CA 57.655 57.655 58.963 -1.308 RESID 73 (E): CB 26.304 26.304 28.559 -2.255 RESID 73 (E): H 8.874 8.874 8.730 0.144 RESID 74 (F): N 118.894 118.894 121.824 -2.930 RESID 74 (F): HA 4.060 4.060 4.240 -0.180 RESID 74 (F): C 177.253 177.253 176.600 0.653 RESID 74 (F): CA 58.623 58.623 59.029 -0.406 RESID 74 (F): CB 36.337 36.337 38.716 -2.379 RESID 74 (F): H 7.649 7.649 7.890 -0.241 RESID 75 (I): N 118.476 118.476 119.040 -0.564 RESID 75 (I): HA 3.170 3.170 3.063 0.107 RESID 75 (I): C 177.522 177.522 178.117 -0.595 RESID 75 (I): CA 61.438 61.438 64.682 -3.244 RESID 75 (I): CB 35.276 35.276 37.598 -2.322 RESID 75 (I): H 7.156 7.156 7.367 -0.211 RESID 76 (L): N 118.053 118.053 117.876 0.177 RESID 76 (L): HA 4.090 4.090 3.987 0.103 RESID 76 (L): C 175.634 175.634 178.630 -2.996 RESID 76 (L): CA 55.443 55.443 57.236 -1.793 RESID 76 (L): CB 39.885 39.885 41.240 -1.355 RESID 76 (L): H 7.665 7.665 7.744 -0.079 RESID 77 (K): N 115.154 115.154 120.123 -4.969 RESID 77 (K): HA 4.200 4.200 3.928 0.272 RESID 77 (K): C 177.832 177.832 178.671 -0.839 RESID 77 (K): CA 54.500 54.500 59.590 -5.090 RESID 77 (K): CB 30.100 30.100 32.309 -2.209 RESID 77 (K): H 8.074 8.074 7.993 0.081 RESID 78 (A): N 124.124 124.124 121.007 3.117 RESID 78 (A): HA 4.060 4.060 4.029 0.031 RESID 78 (A): C 176.687 176.687 179.709 -3.022 RESID 78 (A): CA 52.300 52.300 55.193 -2.893 RESID 78 (A): CB 15.700 15.700 18.048 -2.348 RESID 78 (A): H 8.117 8.117 7.763 0.354 RESID 79 (K): N 117.300 117.300 118.892 -1.592 RESID 79 (K): HA 4.180 4.180 3.959 0.221 RESID 79 (K): CA 50.784 50.784 59.658 -8.874 RESID 79 (K): CB 35.983 35.983 32.455 3.528 RESID 79 (K): H 8.230 8.230 7.351 0.879 RESID 80 (I): N 117.900 117.900 117.526 0.374 RESID 80 (I): HA 3.530 3.530 3.584 -0.054 RESID 80 (I): C 176.589 176.589 177.644 -1.055 RESID 80 (I): CA 63.441 63.441 65.341 -1.900 RESID 80 (I): CB 35.732 35.732 37.297 -1.565 RESID 80 (I): H 7.930 7.930 7.729 0.201 RESID 81 (K): N 120.759 120.759 120.591 0.168 RESID 81 (K): HA 4.100 4.100 4.223 -0.123 RESID 81 (K): C 175.872 175.872 178.847 -2.975 RESID 81 (K): CA 56.558 56.558 59.405 -2.847 RESID 81 (K): CB 29.031 29.031 32.412 -3.381 RESID 81 (K): H 7.809 7.809 8.393 -0.584 RESID 82 (A): N 120.468 120.468 122.214 -1.746 RESID 82 (A): HA 3.830 3.830 4.128 -0.298 RESID 82 (A): C 175.208 175.208 179.317 -4.109 RESID 82 (A): CA 53.000 53.000 54.815 -1.815 RESID 82 (A): CB 15.707 15.707 18.543 -2.836 RESID 82 (A): H 8.176 8.176 7.881 0.295 RESID 83 (I): N 118.060 118.060 120.522 -2.462 RESID 83 (I): HA 3.420 3.420 3.671 -0.251 RESID 83 (I): CA 63.692 63.692 65.294 -1.602 RESID 83 (I): CB 35.110 35.110 37.896 -2.786 RESID 83 (I): H 8.437 8.437 8.405 0.032 RESID 84 (Q): N 119.720 119.720 118.266 1.454 RESID 84 (Q): HA 4.020 4.020 4.012 0.008 RESID 84 (Q): C 174.979 174.979 178.959 -3.980 RESID 84 (Q): CA 57.000 57.000 58.810 -1.810 RESID 84 (Q): CB 25.507 25.507 28.784 -3.277 RESID 84 (Q): H 8.037 8.037 7.916 0.121 RESID 85 (V): N 118.966 118.966 120.214 -1.248 RESID 85 (V): HA 3.660 3.660 3.651 0.009 RESID 85 (V): C 175.691 175.691 177.928 -2.237 RESID 85 (V): CA 63.969 63.969 65.865 -1.896 RESID 85 (V): CB 29.001 29.001 31.372 -2.371 RESID 85 (V): H 7.746 7.746 7.400 0.346 RESID 86 (A): N 124.438 124.438 122.115 2.323 RESID 86 (A): HA 4.150 4.150 4.074 0.076 RESID 86 (A): C 175.344 175.344 179.510 -4.166 RESID 86 (A): CA 52.448 52.448 55.667 -3.219 RESID 86 (A): CB 16.273 16.273 18.170 -1.897 RESID 86 (A): H 8.526 8.526 8.271 0.255 RESID 87 (E): N 118.476 118.476 118.212 0.264 RESID 87 (E): HA 4.030 4.030 3.998 0.032 RESID 87 (E): C 176.035 176.035 178.111 -2.076 RESID 87 (E): CA 56.700 56.700 58.842 -2.142 RESID 87 (E): CB 25.400 25.400 29.396 -3.997 RESID 87 (E): H 9.083 9.083 7.810 1.273 RESID 88 (R): N 118.853 118.853 118.582 0.271 RESID 88 (R): HA 4.030 4.030 4.141 -0.111 RESID 88 (R): C 175.522 175.522 178.352 -2.830 RESID 88 (R): CA 57.618 57.618 58.302 -0.684 RESID 88 (R): CB 27.608 27.608 30.011 -2.402 RESID 88 (R): H 7.408 7.408 8.476 -1.068 RESID 89 (F): N 121.409 121.409 120.045 1.364 RESID 89 (F): HA 4.410 4.410 4.252 0.158 RESID 89 (F): C 179.187 179.187 177.787 1.400 RESID 89 (F): CA 58.100 58.100 61.361 -3.261 RESID 89 (F): CB 36.700 36.700 39.188 -2.488 RESID 89 (F): H 7.189 7.189 7.956 -0.767 RESID 90 (V): N 119.402 119.402 115.509 3.893 RESID 90 (V): HA 3.120 3.120 3.586 -0.466 RESID 90 (V): C 179.208 179.208 177.600 1.608 RESID 90 (V): CA 64.190 64.190 66.221 -2.031 RESID 90 (V): CB 28.784 28.784 31.260 -2.476 RESID 90 (V): H 8.101 8.101 7.764 0.337 RESID 91 (K): N 118.600 118.600 119.492 -0.892 RESID 91 (K): HA 3.800 3.800 4.064 -0.264 RESID 91 (K): C 176.409 176.409 178.642 -2.233 RESID 91 (K): CA 57.400 57.400 59.184 -1.784 RESID 91 (K): CB 29.800 29.800 32.163 -2.363 RESID 91 (K): H 7.930 7.930 7.518 0.412 RESID 92 (A): N 121.866 121.866 122.559 -0.693 RESID 92 (A): HA 3.950 3.950 4.483 -0.533 RESID 92 (A): C 175.359 175.359 179.703 -4.344 RESID 92 (A): CA 53.083 53.083 54.568 -1.485 RESID 92 (A): CB 14.671 14.671 18.529 -3.858 RESID 92 (A): H 7.521 7.521 8.398 -0.877 RESID 93 (I): N 119.093 119.093 117.615 1.478 RESID 93 (I): HA 3.390 3.390 3.919 -0.529 RESID 93 (I): C 177.295 177.295 177.637 -0.342 RESID 93 (I): CA 60.240 60.240 63.400 -3.160 RESID 93 (I): CB 31.948 31.948 37.558 -5.610 RESID 93 (I): H 8.001 8.001 7.770 0.231 RESID 94 (K): N 116.932 116.932 119.850 -2.918 RESID 94 (K): HA 3.640 3.640 3.984 -0.344 RESID 94 (K): CA 58.815 58.815 60.128 -1.313 RESID 94 (K): CB 29.760 29.760 32.468 -2.708 RESID 94 (K): H 7.687 7.687 7.545 0.142 RESID 95 (E): N 117.800 117.800 119.034 -1.234 RESID 95 (E): HA 3.940 3.940 4.036 -0.096 RESID 95 (E): C 174.251 174.251 179.022 -4.771 RESID 95 (E): CA 56.700 56.700 59.145 -2.445 RESID 95 (E): CB 27.697 27.697 29.042 -1.345 RESID 95 (E): H 8.230 8.230 7.717 0.513 RESID 96 (E): N 118.069 118.069 120.089 -2.020 RESID 96 (E): HA 4.120 4.120 4.036 0.084 RESID 96 (E): C 175.679 175.679 178.790 -3.111 RESID 96 (E): CA 55.481 55.481 58.763 -3.282 RESID 96 (E): CB 25.962 25.962 29.436 -3.474 RESID 96 (E): H 8.702 8.702 8.168 0.534 RESID 97 (A): N 122.078 122.078 121.344 0.734 RESID 97 (A): HA 4.020 4.020 4.015 0.005 RESID 97 (A): C 175.621 175.621 179.537 -3.916 RESID 97 (A): CA 53.670 53.670 54.714 -1.044 RESID 97 (A): CB 15.326 15.326 18.227 -2.901 RESID 97 (A): H 8.807 8.807 7.489 1.318 RESID 98 (E): N 115.627 115.627 116.944 -1.317 RESID 98 (E): HA 3.890 3.890 4.006 -0.116 RESID 98 (E): C 174.926 174.926 178.609 -3.683 RESID 98 (E): CA 56.542 56.542 59.229 -2.687 RESID 98 (E): CB 26.247 26.247 29.379 -3.132 RESID 98 (E): H 7.796 7.796 7.839 -0.043 RESID 99 (K): N 118.873 118.873 117.476 1.397 RESID 99 (K): HA 4.040 4.040 4.238 -0.198 RESID 99 (K): C 175.810 175.810 178.427 -2.617 RESID 99 (K): CA 57.200 57.200 57.665 -0.465 RESID 99 (K): CB 29.901 29.901 32.593 -2.692 RESID 99 (K): H 7.516 7.516 7.372 0.144 RESID 100 (L): N 118.728 118.728 120.242 -1.514 RESID 100 (L): HA 4.410 4.410 4.380 0.030 RESID 100 (L): C 176.374 176.374 177.684 -1.310 RESID 100 (L): CA 52.482 52.482 55.276 -2.794 RESID 100 (L): CB 40.000 40.000 42.146 -2.146 RESID 100 (L): H 7.660 7.660 8.038 -0.378 RESID 101 (K): N 121.987 121.987 121.231 0.756 RESID 101 (K): HA 3.970 3.970 3.798 0.172 RESID 101 (K): C 176.435 176.435 177.579 -1.144 RESID 101 (K): CA 58.000 58.000 59.856 -1.856 RESID 101 (K): CB 30.100 30.100 32.120 -2.020 RESID 101 (K): H 7.631 7.631 7.855 -0.224 RESID 102 (K): N 116.559 116.559 117.291 -0.732 RESID 102 (K): HA 4.340 4.340 4.046 0.294 RESID 102 (K): C 177.301 177.301 179.359 -2.058 RESID 102 (K): CA 55.286 55.286 58.820 -3.534 RESID 102 (K): CB 29.802 29.802 32.346 -2.544 RESID 102 (K): H 8.240 8.240 8.320 -0.080 RESID 103 (S): N 112.546 112.546 113.441 -0.895 RESID 103 (S): HA 4.550 4.550 4.231 0.319 RESID 103 (S): C 179.309 179.309 176.336 2.973 RESID 103 (S): CA 56.000 56.000 59.840 -3.840 RESID 103 (S): CB 61.900 61.900 63.720 -1.820 RESID 103 (S): H 7.877 7.877 8.099 -0.222 RESID 104 (G): N 111.508 111.508 109.706 1.802 RESID 104 (G): C 181.255 181.255 174.507 6.748 RESID 104 (G): CA 43.236 43.236 45.900 -2.664 RESID 104 (G): H 8.529 8.529 8.532 -0.003 RESID 105 (S): N 115.615 115.615 115.331 0.284 RESID 105 (S): HA 4.670 4.670 4.385 0.285 RESID 105 (S): C 180.163 180.163 175.524 4.639 RESID 105 (S): CA 54.506 54.506 57.738 -3.232 RESID 105 (S): CB 62.200 62.200 62.069 0.131 RESID 105 (S): H 7.680 7.680 7.582 0.098 RESID 106 (S): N 117.767 117.767 122.299 -4.532 RESID 106 (S): HA 4.430 4.430 4.173 0.257 RESID 106 (S): C 178.289 178.289 176.444 1.845 RESID 106 (S): CA 58.200 58.200 62.222 -4.022 RESID 106 (S): CB 60.505 60.505 63.006 -2.501 RESID 106 (S): H 8.754 8.754 8.130 0.624 RESID 107 (G): N 109.025 109.025 108.766 0.259 RESID 107 (G): C 178.538 178.538 175.674 2.864 RESID 107 (G): CA 43.706 43.706 46.096 -2.390 RESID 107 (G): H 8.369 8.369 8.231 0.138 RESID 108 (A): N 124.997 124.997 124.488 0.509 RESID 108 (A): HA 3.860 3.860 4.078 -0.218 RESID 108 (A): C 176.308 176.308 179.200 -2.892 RESID 108 (A): CA 51.691 51.691 54.577 -2.886 RESID 108 (A): CB 15.365 15.365 18.327 -2.962 RESID 108 (A): H 7.682 7.682 7.729 -0.047 RESID 109 (F): N 116.834 116.834 119.646 -2.812 RESID 109 (F): HA 4.380 4.380 4.200 0.180 RESID 109 (F): C 176.295 176.295 177.038 -0.743 RESID 109 (F): CA 58.200 58.200 58.169 0.031 RESID 109 (F): CB 34.900 34.900 38.784 -3.884 RESID 109 (F): H 6.899 6.899 7.782 -0.883 RESID 110 (S): N 115.486 115.486 115.307 0.179 RESID 110 (S): HA 4.260 4.260 3.851 0.409 RESID 110 (S): C 178.371 178.371 176.387 1.984 RESID 110 (S): CA 59.700 59.700 61.897 -2.197 RESID 110 (S): CB 59.700 59.700 62.538 -2.838 RESID 110 (S): H 8.635 8.635 8.078 0.557 RESID 111 (A): N 122.463 122.463 123.661 -1.198 RESID 111 (A): HA 4.310 4.310 4.156 0.154 RESID 111 (A): C 173.398 173.398 179.627 -6.229 RESID 111 (A): CA 52.315 52.315 54.543 -2.228 RESID 111 (A): CB 15.700 15.700 18.278 -2.578 RESID 111 (A): H 7.369 7.369 7.570 -0.201 RESID 112 (M): N 118.520 118.520 118.645 -0.125 RESID 112 (M): HA 3.910 3.910 4.303 -0.393 RESID 112 (M): CA 58.135 58.135 57.992 0.143 RESID 112 (M): CB 30.060 30.060 32.870 -2.810 RESID 112 (M): H 7.855 7.855 8.094 -0.239 RESID 113 (Y): HA 4.170 4.170 4.056 0.114 RESID 113 (Y): CA 59.500 59.500 61.759 -2.259 RESID 113 (Y): CB 35.400 35.400 38.127 -2.727 RESID 114 (D): N 119.200 119.200 119.660 -0.460 RESID 114 (D): HA 4.140 4.140 4.126 0.014 RESID 114 (D): CA 54.900 54.900 57.478 -2.578 RESID 114 (D): CB 37.000 37.000 39.913 -2.913 RESID 114 (D): H 8.400 8.400 8.356 0.044 RESID 115 (L): N 119.800 119.800 119.403 0.397 RESID 115 (L): HA 4.180 4.180 3.967 0.213 RESID 115 (L): C 176.370 176.370 178.762 -2.392 RESID 115 (L): CA 55.332 55.332 57.481 -2.149 RESID 115 (L): CB 40.198 40.198 41.856 -1.658 RESID 115 (L): H 7.560 7.560 7.271 0.289 RESID 116 (M): N 118.561 118.561 114.367 4.194 RESID 116 (M): HA 3.970 3.970 3.939 0.031 RESID 116 (M): CA 58.631 58.631 57.364 1.267 RESID 116 (M): CB 31.500 31.500 31.208 0.292 RESID 116 (M): H 7.765 7.765 7.911 -0.146 RESID 117 (I): N 120.300 120.300 116.299 4.001 RESID 117 (I): HA 3.630 3.630 3.779 -0.149 RESID 117 (I): C 175.573 175.573 177.580 -2.007 RESID 117 (I): CA 59.500 59.500 63.212 -3.712 RESID 117 (I): CB 33.200 33.200 38.662 -5.462 RESID 117 (I): H 8.100 8.100 7.163 0.937 RESID 118 (D): N 121.732 121.732 120.976 0.756 RESID 118 (D): HA 4.290 4.290 4.391 -0.101 RESID 118 (D): C 175.355 175.355 178.116 -2.761 RESID 118 (D): CA 55.300 55.300 57.177 -1.877 RESID 118 (D): CB 39.000 39.000 40.825 -1.825 RESID 118 (D): H 8.159 8.159 7.912 0.247 RESID 119 (V): N 109.788 109.788 117.827 -8.039 RESID 119 (V): HA 3.770 3.770 3.961 -0.191 RESID 119 (V): C 178.488 178.488 177.200 1.288 RESID 119 (V): CA 61.174 61.174 64.713 -3.539 RESID 119 (V): CB 28.800 28.800 32.217 -3.417 RESID 119 (V): H 7.857 7.857 8.203 -0.346 RESID 120 (S): N 117.284 117.284 114.798 2.486 RESID 120 (S): HA 3.890 3.890 4.037 -0.147 RESID 120 (S): C 180.093 180.093 176.103 3.990 RESID 120 (S): CA 60.800 60.800 60.448 0.352 RESID 120 (S): CB 60.800 60.800 62.423 -1.623 RESID 120 (S): H 7.539 7.539 7.637 -0.098 RESID 121 (K): N 119.276 119.276 121.603 -2.327 RESID 121 (K): HA 4.180 4.180 4.194 -0.014 RESID 121 (K): CA 58.745 58.745 61.032 -2.287 RESID 121 (K): CB 26.718 26.718 30.773 -4.055 RESID 121 (K): H 6.877 6.877 7.490 -0.613 RESID 122 (P): HA 4.430 4.430 4.257 0.173 RESID 122 (P): C 176.630 176.630 178.480 -1.850 RESID 122 (P): CA 62.952 62.952 65.269 -2.317 RESID 122 (P): CB 27.346 27.346 31.458 -4.112 RESID 123 (L): N 113.839 113.839 119.367 -5.528 RESID 123 (L): HA 3.970 3.970 3.967 0.003 RESID 123 (L): C 176.000 176.000 177.959 -1.959 RESID 123 (L): CA 54.999 54.999 58.046 -3.047 RESID 123 (L): CB 37.700 37.700 41.667 -3.967 RESID 123 (L): H 6.715 6.715 7.908 -1.193 RESID 124 (E): N 120.000 120.000 119.324 0.676 RESID 124 (E): HA 4.110 4.110 3.895 0.215 RESID 124 (E): C 173.219 173.219 178.494 -5.275 RESID 124 (E): CA 57.000 57.000 58.922 -1.923 RESID 124 (E): CB 26.700 26.700 29.467 -2.767 RESID 124 (E): H 8.025 8.025 7.811 0.214 RESID 125 (E): N 120.313 120.313 118.571 1.742 RESID 125 (E): HA 3.990 3.990 4.134 -0.144 RESID 125 (E): C 177.734 177.734 178.069 -0.335 RESID 125 (E): CA 56.583 56.583 58.589 -2.006 RESID 125 (E): CB 26.738 26.738 29.327 -2.589 RESID 125 (E): H 7.821 7.821 8.460 -0.639 RESID 126 (I): N 108.644 108.644 117.656 -9.012 RESID 126 (I): HA 4.220 4.220 4.296 -0.076 RESID 126 (I): C 180.624 180.624 175.271 5.353 RESID 126 (I): CA 56.496 56.496 59.590 -3.094 RESID 126 (I): CB 35.962 35.962 39.538 -3.576 RESID 126 (I): H 6.930 6.930 8.025 -1.095 RESID 127 (G): N 103.229 103.229 108.374 -5.145 RESID 127 (G): C 179.309 179.309 174.987 4.322 RESID 127 (G): CA 43.286 43.286 45.758 -2.472 RESID 127 (G): H 7.371 7.371 7.637 -0.266 RESID 128 (I): N 122.701 122.701 117.580 5.121 RESID 128 (I): HA 4.110 4.110 4.155 -0.045 RESID 128 (I): C 180.818 180.818 175.618 5.200 RESID 128 (I): CA 57.311 57.311 61.270 -3.959 RESID 128 (I): CB 30.304 30.304 38.552 -8.248 RESID 128 (I): H 8.001 8.001 7.985 0.016 RESID 129 (Q): N 122.400 122.400 120.422 1.978 RESID 129 (Q): HA 4.020 4.020 4.063 -0.043 RESID 129 (Q): C 177.999 177.999 175.893 2.106 RESID 129 (Q): CA 55.200 55.200 57.594 -2.394 RESID 129 (Q): CB 26.552 26.552 27.208 -0.656 RESID 129 (Q): H 7.563 7.563 8.657 -1.094 RESID 130 (K): N 116.060 116.060 120.418 -4.358 RESID 130 (K): HA 4.140 4.140 4.197 -0.057 RESID 130 (K): C 177.411 177.411 178.709 -1.298 RESID 130 (K): CA 54.500 54.500 58.921 -4.421 RESID 130 (K): CB 26.748 26.748 32.019 -5.271 RESID 130 (K): H 9.302 9.302 7.955 1.347 RESID 131 (M): N 119.708 119.708 116.657 3.051 RESID 131 (M): HA 4.380 4.380 4.252 0.128 RESID 131 (M): C 177.362 177.362 177.996 -0.634 RESID 131 (M): CA 55.550 55.550 58.804 -3.255 RESID 131 (M): CB 29.547 29.547 31.924 -2.377 RESID 131 (M): H 7.455 7.455 7.955 -0.500 RESID 132 (T): N 115.600 115.600 113.634 1.966 RESID 132 (T): HA 4.040 4.040 4.301 -0.261 RESID 132 (T): C 177.515 177.515 175.825 1.690 RESID 132 (T): CA 65.500 65.500 64.672 0.828 RESID 132 (T): CB 64.800 64.800 68.678 -3.878 RESID 132 (T): H 9.442 9.442 7.558 1.884 RESID 133 (G): N 108.898 108.898 109.007 -0.109 RESID 133 (G): C 178.860 178.860 175.644 3.216 RESID 133 (G): CA 44.500 44.500 46.607 -2.107 RESID 133 (G): H 7.962 7.962 7.230 0.732 RESID 134 (T): N 119.852 119.852 116.443 3.409 RESID 134 (T): C 178.184 178.184 176.442 1.742 RESID 134 (T): CA 64.800 64.800 64.769 0.032 RESID 134 (T): CB 66.537 66.537 68.741 -2.204 RESID 134 (T): H 8.007 8.007 7.884 0.123 RESID 135 (V): N 122.574 122.574 121.079 1.495 RESID 135 (V): HA 3.490 3.490 3.622 -0.132 RESID 135 (V): C 177.397 177.397 177.022 0.375 RESID 135 (V): CA 64.745 64.745 66.113 -1.368 RESID 135 (V): CB 29.440 29.440 31.908 -2.468 RESID 135 (V): H 7.614 7.614 7.477 0.137 RESID 136 (K): N 118.311 118.311 118.221 0.090 RESID 136 (K): HA 4.300 4.300 4.260 0.040 RESID 136 (K): C 174.212 174.212 178.627 -4.415 RESID 136 (K): CA 57.617 57.617 59.233 -1.616 RESID 136 (K): CB 30.110 30.110 32.059 -1.949 RESID 136 (K): H 8.343 8.343 7.557 0.786 RESID 137 (E): N 118.896 118.896 118.059 0.837 RESID 137 (E): HA 3.980 3.980 4.207 -0.227 RESID 137 (E): C 174.759 174.759 178.575 -3.816 RESID 137 (E): CA 56.700 56.700 58.672 -1.972 RESID 137 (E): CB 26.345 26.345 29.660 -3.315 RESID 137 (E): H 8.784 8.784 7.840 0.944 RESID 138 (A): N 122.679 122.679 122.293 0.386 RESID 138 (A): HA 4.130 4.130 4.156 -0.026 RESID 138 (A): C 174.800 174.800 179.334 -4.534 RESID 138 (A): CA 52.492 52.492 54.748 -2.256 RESID 138 (A): CB 15.902 15.902 18.231 -2.329 RESID 138 (A): H 7.798 7.798 8.292 -0.494 RESID 139 (A): N 120.505 120.505 118.189 2.316 RESID 139 (A): HA 4.270 4.270 4.309 -0.039 RESID 139 (A): C 176.113 176.113 178.168 -2.055 RESID 139 (A): CA 50.336 50.336 53.183 -2.847 RESID 139 (A): CB 15.918 15.918 18.292 -2.374 RESID 139 (A): H 7.892 7.892 7.602 0.290 RESID 140 (Q): N 115.506 115.506 116.432 -0.926 RESID 140 (Q): HA 3.960 3.960 4.315 -0.355 RESID 140 (Q): C 177.350 177.350 177.343 0.007 RESID 140 (Q): CA 54.984 54.984 57.311 -2.327 RESID 140 (Q): CB 26.000 26.000 29.054 -3.054 RESID 140 (Q): H 7.345 7.345 7.924 -0.579 RESID 141 (K): N 117.947 117.947 119.167 -1.220 RESID 141 (K): HA 4.200 4.200 4.393 -0.193 RESID 141 (K): C 177.315 177.315 177.319 -0.004 RESID 141 (K): CA 55.359 55.359 56.892 -1.533 RESID 141 (K): CB 30.769 30.769 33.656 -2.887 RESID 141 (K): H 7.101 7.101 7.747 -0.646 RESID 142 (T): N 110.963 110.963 115.788 -4.825 RESID 142 (T): HA 4.590 4.590 4.617 -0.027 RESID 142 (T): CA 52.532 52.532 59.725 -7.193 RESID 142 (T): CB 67.827 67.827 68.661 -0.834 RESID 142 (T): H 7.976 7.976 7.949 0.027 RESID 143 (P): HA 4.480 4.480 4.451 0.029 RESID 143 (P): C 176.747 176.747 176.414 0.333 RESID 143 (P): CA 60.100 60.100 62.763 -2.663 RESID 143 (P): CB 30.263 30.263 30.176 0.087 RESID 144 (A): N 125.820 125.820 126.467 -0.647 RESID 144 (A): HA 3.980 3.980 4.327 -0.347 RESID 144 (A): C 179.458 179.458 177.418 2.040 RESID 144 (A): CA 49.135 49.135 53.120 -3.985 RESID 144 (A): CB 15.030 15.030 18.313 -3.283 RESID 144 (A): H 8.514 8.514 7.980 0.534 RESID 145 (T): N 103.900 103.900 111.944 -8.044 RESID 145 (T): HA 4.420 4.420 4.444 -0.024 RESID 145 (T): C 180.482 180.482 174.251 6.231 RESID 145 (T): CA 58.494 58.494 62.882 -4.388 RESID 145 (T): CB 67.100 67.100 69.319 -2.219 RESID 145 (T): H 7.369 7.369 7.771 -0.402 RESID 146 (T): N 108.100 108.100 114.952 -6.852 RESID 146 (T): HA 4.230 4.230 4.470 -0.240 RESID 146 (T): C 181.578 181.578 173.267 8.311 RESID 146 (T): CA 56.287 56.287 61.213 -4.926 RESID 146 (T): CB 70.627 70.627 71.576 -0.949 RESID 146 (T): H 7.085 7.085 7.338 -0.253 RESID 147 (A): N 123.948 123.948 123.562 0.386 RESID 147 (A): HA 3.140 3.140 3.796 -0.656 RESID 147 (A): C 176.068 176.068 178.808 -2.740 RESID 147 (A): CA 52.485 52.485 54.933 -2.448 RESID 147 (A): CB 16.219 16.219 18.344 -2.125 RESID 147 (A): H 8.020 8.020 8.789 -0.769 RESID 148 (D): N 114.252 114.252 118.542 -4.290 RESID 148 (D): HA 4.180 4.180 4.324 -0.144 RESID 148 (D): C 175.290 175.290 178.644 -3.354 RESID 148 (D): CA 54.744 54.744 57.696 -2.952 RESID 148 (D): CB 37.228 37.228 40.123 -2.895 RESID 148 (D): H 8.070 8.070 8.520 -0.450 RESID 149 (G): N 110.182 110.182 107.971 2.211 RESID 149 (G): C 180.321 180.321 176.572 3.749 RESID 149 (G): CA 44.367 44.367 46.939 -2.572 RESID 149 (G): H 7.936 7.936 7.629 0.307 RESID 150 (I): N 119.979 119.979 122.427 -2.448 RESID 150 (I): HA 3.780 3.780 3.675 0.105 RESID 150 (I): C 176.836 176.836 178.026 -1.190 RESID 150 (I): CA 58.920 58.920 64.993 -6.073 RESID 150 (I): CB 32.040 32.040 37.656 -5.616 RESID 150 (I): H 7.529 7.529 7.445 0.084 RESID 151 (I): N 120.175 120.175 119.745 0.430 RESID 151 (I): HA 3.350 3.350 3.627 -0.277 RESID 151 (I): C 177.776 177.776 177.805 -0.029 RESID 151 (I): CA 64.124 64.124 65.200 -1.076 RESID 151 (I): CB 35.434 35.434 37.784 -2.350 RESID 151 (I): H 8.388 8.388 7.767 0.621 RESID 152 (A): N 122.124 122.124 122.726 -0.602 RESID 152 (A): HA 4.150 4.150 4.307 -0.157 RESID 152 (A): C 173.220 173.220 179.603 -6.383 RESID 152 (A): CA 52.479 52.479 54.481 -2.002 RESID 152 (A): CB 15.454 15.454 18.619 -3.165 RESID 152 (A): H 7.666 7.666 7.374 0.292 RESID 153 (I): N 123.049 123.049 118.211 4.838 RESID 153 (I): HA 3.570 3.570 3.660 -0.090 RESID 153 (I): C 176.921 176.921 177.425 -0.504 RESID 153 (I): CA 63.000 63.000 64.540 -1.540 RESID 153 (I): CB 36.671 36.671 37.827 -1.156 RESID 153 (I): H 8.524 8.524 8.374 0.150 RESID 154 (A): N 122.316 122.316 121.001 1.315 RESID 154 (A): HA 3.960 3.960 4.032 -0.072 RESID 154 (A): C 174.762 174.762 179.567 -4.805 RESID 154 (A): CA 52.620 52.620 54.922 -2.302 RESID 154 (A): CB 15.343 15.343 18.290 -2.947 RESID 154 (A): H 8.808 8.808 7.417 1.391 RESID 155 (Q): N 118.505 118.505 118.977 -0.472 RESID 155 (Q): HA 3.770 3.770 4.039 -0.269 RESID 155 (Q): C 177.295 177.295 178.349 -1.054 RESID 155 (Q): CA 55.231 55.231 58.614 -3.383 RESID 155 (Q): CB 25.730 25.730 28.726 -2.995 RESID 155 (Q): H 8.826 8.826 7.768 1.058 RESID 156 (A): N 122.536 122.536 120.022 2.514 RESID 156 (A): HA 4.140 4.140 4.153 -0.013 RESID 156 (A): CA 52.492 52.492 54.512 -2.020 RESID 156 (A): CB 15.608 15.608 18.498 -2.890 RESID 156 (A): H 7.775 7.775 7.508 0.267 RESID 157 (M): HA 4.010 4.010 4.501 -0.491 RESID 157 (M): C 175.902 175.902 177.664 -1.762 RESID 157 (M): CA 53.800 53.800 57.509 -3.709 RESID 157 (M): CB 29.500 29.500 34.085 -4.585 RESID 158 (E): N 121.905 121.905 121.493 0.412 RESID 158 (E): HA 3.770 3.770 3.990 -0.220 RESID 158 (E): C 176.915 176.915 178.569 -1.654 RESID 158 (E): CA 57.300 57.300 60.020 -2.720 RESID 158 (E): CB 27.505 27.505 29.778 -2.273 RESID 158 (E): H 8.304 8.304 7.689 0.615 RESID 159 (D): N 119.617 119.617 118.563 1.054 RESID 159 (D): HA 4.370 4.370 4.389 -0.019 RESID 159 (D): C 175.692 175.692 178.482 -2.790 RESID 159 (D): CA 54.955 54.955 57.201 -2.246 RESID 159 (D): CB 37.265 37.265 39.974 -2.708 RESID 159 (D): H 8.990 8.990 8.362 0.628 RESID 160 (K): N 120.615 120.615 119.667 0.948 RESID 160 (K): HA 4.290 4.290 4.185 0.105 RESID 160 (K): C 176.492 176.492 178.805 -2.313 RESID 160 (K): CA 56.371 56.371 58.335 -1.964 RESID 160 (K): CB 28.307 28.307 31.779 -3.473 RESID 160 (K): H 7.345 7.345 7.368 -0.023 RESID 161 (L): N 118.928 118.928 117.870 1.058 RESID 161 (L): HA 3.840 3.840 4.051 -0.211 RESID 161 (L): C 175.923 175.923 178.971 -3.048 RESID 161 (L): CA 56.065 56.065 58.106 -2.041 RESID 161 (L): CB 38.400 38.400 41.185 -2.785 RESID 161 (L): H 8.501 8.501 7.437 1.064 RESID 162 (N): N 117.228 117.228 117.076 0.152 RESID 162 (N): HA 4.450 4.450 4.461 -0.011 RESID 162 (N): C 176.515 176.515 177.590 -1.075 RESID 162 (N): CA 53.564 53.564 55.933 -2.369 RESID 162 (N): CB 35.476 35.476 38.023 -2.547 RESID 162 (N): H 8.978 8.978 7.699 1.279 RESID 163 (N): N 120.878 120.878 118.760 2.118 RESID 163 (N): HA 4.470 4.470 4.496 -0.026 RESID 163 (N): C 176.445 176.445 177.699 -1.254 RESID 163 (N): CA 54.419 54.419 56.207 -1.788 RESID 163 (N): CB 35.997 35.997 38.708 -2.711 RESID 163 (N): H 7.976 7.976 7.598 0.378 RESID 164 (V): N 120.282 120.282 117.067 3.215 RESID 164 (V): HA 3.770 3.770 3.822 -0.052 RESID 164 (V): C 175.625 175.625 177.556 -1.931 RESID 164 (V): CA 64.126 64.126 65.867 -1.741 RESID 164 (V): CB 29.011 29.011 31.508 -2.497 RESID 164 (V): H 8.476 8.476 8.070 0.406 RESID 165 (N): N 120.633 120.633 118.795 1.838 RESID 165 (N): HA 4.410 4.410 4.384 0.026 RESID 165 (N): C 175.445 175.445 177.308 -1.863 RESID 165 (N): CA 53.871 53.871 56.484 -2.613 RESID 165 (N): CB 36.621 36.621 38.347 -1.726 RESID 165 (N): H 9.031 9.031 8.335 0.696 RESID 166 (K): N 122.353 122.353 120.683 1.670 RESID 166 (K): HA 4.140 4.140 4.064 0.076 RESID 166 (K): C 176.115 176.115 178.584 -2.469 RESID 166 (K): CA 57.661 57.661 59.490 -1.829 RESID 166 (K): CB 29.407 29.407 32.434 -3.027 RESID 166 (K): H 8.136 8.136 7.617 0.519 RESID 167 (K): N 118.365 118.365 119.252 -0.887 RESID 167 (K): HA 4.170 4.170 4.030 0.140 RESID 167 (K): C 174.344 174.344 179.434 -5.090 RESID 167 (K): CA 57.077 57.077 59.044 -1.967 RESID 167 (K): CB 29.278 29.278 32.113 -2.835 RESID 167 (K): H 7.486 7.486 7.702 -0.216 RESID 168 (Q): N 117.217 117.217 116.969 0.248 RESID 168 (Q): HA 4.160 4.160 4.146 0.014 RESID 168 (Q): C 176.260 176.260 178.975 -2.715 RESID 168 (Q): CA 54.919 54.919 58.456 -3.537 RESID 168 (Q): CB 25.449 25.449 28.681 -3.232 RESID 168 (Q): H 8.440 8.440 8.377 0.063 RESID 169 (H): N 116.407 116.407 120.706 -4.299 RESID 169 (H): HA 4.030 4.030 4.311 -0.281 RESID 169 (H): C 176.684 176.684 177.666 -0.982 RESID 169 (H): CA 58.980 58.980 59.227 -0.247 RESID 169 (H): CB 25.148 25.148 30.135 -4.987 RESID 169 (H): H 8.202 8.202 8.108 0.094 RESID 170 (D): N 122.480 122.480 119.494 2.986 RESID 170 (D): HA 4.370 4.370 4.424 -0.054 RESID 170 (D): C 176.647 176.647 177.433 -0.786 RESID 170 (D): CA 54.960 54.960 56.766 -1.806 RESID 170 (D): CB 37.160 37.160 40.730 -3.570 RESID 170 (D): H 8.700 8.700 8.832 -0.132 RESID 171 (A): N 122.452 122.452 122.035 0.417 RESID 171 (A): HA 4.150 4.150 4.129 0.021 RESID 171 (A): CA 52.492 52.492 54.761 -2.269 RESID 171 (A): CB 15.608 15.608 18.458 -2.850 RESID 171 (A): H 7.770 7.770 7.450 0.320 RESID 172 (L): N 120.500 120.500 116.586 3.914 RESID 172 (L): HA 3.950 3.950 4.082 -0.132 RESID 172 (L): C 176.027 176.027 179.027 -3.000 RESID 172 (L): CA 55.152 55.152 57.196 -2.044 RESID 172 (L): CB 39.800 39.800 40.941 -1.141 RESID 172 (L): H 8.000 8.000 7.937 0.063 RESID 173 (K): N 119.755 119.755 117.412 2.343 RESID 173 (K): HA 4.000 4.000 4.193 -0.193 RESID 173 (K): C 176.120 176.120 178.258 -2.138 RESID 173 (K): CA 56.522 56.522 58.114 -1.593 RESID 173 (K): CB 29.453 29.453 32.090 -2.637 RESID 173 (K): H 7.858 7.858 7.612 0.246 RESID 174 (N): N 116.584 116.584 118.346 -1.762 RESID 174 (N): HA 4.520 4.520 4.607 -0.087 RESID 174 (N): C 177.958 177.958 177.045 0.913 RESID 174 (N): CA 52.513 52.513 55.451 -2.938 RESID 174 (N): CB 36.029 36.029 38.966 -2.937 RESID 174 (N): H 7.715 7.715 7.710 0.005 RESID 175 (L): N 120.378 120.378 119.587 0.791 RESID 175 (L): HA 4.120 4.120 4.330 -0.210 RESID 175 (L): C 175.981 175.981 177.999 -2.018 RESID 175 (L): CA 54.834 54.834 56.281 -1.446 RESID 175 (L): CB 39.540 39.540 41.787 -2.247 RESID 175 (L): H 7.614 7.614 7.456 0.158 RESID 176 (K): N 119.162 119.162 119.010 0.152 RESID 176 (K): HA 4.140 4.140 4.106 0.034 RESID 176 (K): C 176.663 176.663 178.480 -1.817 RESID 176 (K): CA 54.905 54.905 58.767 -3.862 RESID 176 (K): CB 29.677 29.677 31.902 -2.225 RESID 176 (K): H 7.878 7.878 7.945 -0.067 RESID 177 (E): N 119.896 119.896 118.868 1.028 RESID 177 (E): HA 4.160 4.160 4.209 -0.049 RESID 177 (E): C 177.300 177.300 178.407 -1.107 RESID 177 (E): CA 54.890 54.890 59.077 -4.187 RESID 177 (E): CB 27.078 27.078 29.606 -2.528 RESID 177 (E): H 8.007 8.007 8.386 -0.379 RESID 178 (K): N 120.878 120.878 118.807 2.071 RESID 178 (K): HA 4.200 4.200 4.228 -0.028 RESID 178 (K): C 177.747 177.747 177.284 0.463 RESID 178 (K): CA 54.419 54.419 57.634 -3.215 RESID 178 (K): CB 30.018 30.018 32.369 -2.351 RESID 178 (K): H 7.979 7.979 7.688 0.291 RESID 179 (A): N 123.591 123.591 121.014 2.577 RESID 179 (A): HA 4.250 4.250 4.299 -0.049 RESID 179 (A): C 176.648 176.648 178.179 -1.531 RESID 179 (A): CA 50.134 50.134 52.922 -2.788 RESID 179 (A): CB 16.246 16.246 18.273 -2.027 RESID 179 (A): H 7.959 7.959 7.380 0.579 RESID 180 (K): N 120.035 120.035 119.583 0.452 RESID 180 (K): HA 4.290 4.290 4.083 0.207 RESID 180 (K): C 177.694 177.694 177.065 0.629 RESID 180 (K): CA 54.084 54.084 57.764 -3.680 RESID 180 (K): CB 30.204 30.204 32.616 -2.412 RESID 180 (K): H 8.053 8.053 7.478 0.575 RESID 181 (T): N 114.465 114.465 109.747 4.718 RESID 181 (T): HA 4.290 4.290 4.127 0.163 RESID 181 (T): C 180.484 180.484 174.428 6.056 RESID 181 (T): CA 59.000 59.000 62.617 -3.617 RESID 181 (T): CB 67.134 67.134 68.388 -1.254 RESID 181 (T): H 7.963 7.963 8.017 -0.054 RESID 182 (A): N 126.390 126.390 124.027 2.363 RESID 182 (A): HA 4.380 4.380 4.407 -0.027 RESID 182 (A): C 176.914 176.914 177.566 -0.652 RESID 182 (A): CA 49.928 49.928 52.166 -2.238 RESID 182 (A): CB 16.704 16.704 19.787 -3.083 RESID 182 (A): H 8.214 8.214 7.910 0.304 RESID 183 (T): N 113.501 113.501 116.287 -2.786 RESID 183 (T): HA 4.410 4.410 4.359 0.051 RESID 183 (T): C 179.980 179.980 175.412 4.568 RESID 183 (T): CA 58.977 58.977 62.467 -3.490 RESID 183 (T): CB 67.096 67.096 69.568 -2.472 RESID 183 (T): H 8.130 8.130 7.708 0.422 RESID 184 (T): N 116.540 116.540 117.619 -1.079 RESID 184 (T): HA 4.430 4.430 4.537 -0.107 RESID 184 (T): C 180.724 180.724 174.431 6.293 RESID 184 (T): CA 58.970 58.970 61.817 -2.847 RESID 184 (T): CB 67.166 67.166 69.675 -2.509 RESID 184 (T): H 8.135 8.135 8.226 -0.091 N HA C CA CB H RESID 24 (T): -4.671 0.252 5.027 -4.643 0.267 0.391 RESID 25 (G): -2.109 ----- 4.493 -0.248 ----- 0.138 RESID 26 (E): 6.589 -0.172 -1.254 -2.040 -3.588 0.236 RESID 27 (T): 3.578 -0.435 4.100 0.327 -2.119 -0.025 RESID 28 (K): 1.125 -0.668 0.368 0.398 -2.961 -0.805 RESID 29 (I): -1.885 -0.289 -1.093 0.747 -3.412 -0.191 RESID 30 (R): 2.470 0.151 -2.374 -1.458 -0.818 0.418 RESID 31 (L): 0.134 -0.459 0.139 -1.946 -3.343 0.011 RESID 32 (E): ----- ----- 1.389 -4.654 -2.379 ----- RESID 33 (S): 4.007 -0.236 ----- -1.611 -5.024 0.500 RESID 34 (S): -0.070 ----- ----- -2.563 -2.598 -0.295 RESID 35 (A): ----- -0.765 -2.719 -1.478 -2.744 ----- RESID 36 (Q): 1.792 -0.573 -0.995 -2.484 -3.467 -0.170 RESID 37 (E): -2.627 -0.044 -3.915 -1.576 -2.676 0.353 RESID 38 (I): 1.112 -0.198 0.384 -1.222 -1.938 -1.061 RESID 39 (K): -1.724 -0.223 -2.866 -2.243 -2.466 -0.839 RESID 40 (D): 0.390 -0.068 -2.354 -2.301 -3.721 1.258 RESID 41 (E): 2.055 ----- ----- -3.176 -2.091 0.759 RESID 42 (I): ----- -0.069 -0.135 -1.978 -3.328 0.479 RESID 43 (N): 0.635 -0.305 2.142 -3.720 -2.382 0.092 RESID 44 (K): 1.491 0.073 -0.316 -2.013 -2.220 0.349 RESID 45 (I): 7.474 -0.274 -1.172 -0.304 -2.110 0.075 RESID 46 (K): -1.013 -0.123 -3.036 -1.081 -2.150 0.532 RESID 47 (A): 1.538 0.097 -5.952 -2.284 -2.781 0.132 RESID 48 (N): 4.190 0.200 0.341 -2.367 -3.312 0.492 RESID 49 (A): 2.327 -0.790 -2.487 -0.970 -4.623 1.917 RESID 50 (K): -0.044 1.127 -4.858 -1.920 -2.487 0.064 RESID 51 (K): 1.331 -0.138 -1.533 -1.584 -2.837 -0.035 RESID 52 (E): -1.066 0.030 0.386 -3.609 -2.271 0.420 RESID 53 (G): 0.067 ----- 5.602 -2.550 ----- -0.285 RESID 54 (V): -0.757 0.088 3.966 -3.995 -1.673 0.122 RESID 55 (K): 0.874 0.481 -0.180 -3.092 -1.690 0.385 RESID 56 (F): 2.989 0.165 -0.714 -1.961 -2.204 1.660 RESID 57 (E): 0.383 0.047 0.353 -2.259 -2.533 0.488 RESID 58 (A): 0.138 -0.125 -3.459 -2.182 -2.776 0.483 RESID 59 (F): -3.971 -0.272 2.144 -1.757 -2.700 -0.033 RESID 60 (T): -5.052 0.705 4.816 -5.902 -2.016 -0.216 RESID 61 (N): 2.775 0.175 1.989 -4.549 -2.434 0.145 RESID 62 (T): -1.920 0.386 4.085 -5.013 -1.637 0.045 RESID 63 (Q): 1.548 0.512 -0.492 -5.864 -1.680 0.374 RESID 64 (T): -1.289 0.152 2.646 -6.696 -1.315 0.427 RESID 65 (G): 1.852 ----- 4.763 -3.769 ----- 0.610 RESID 66 (S): -2.280 0.319 4.187 -5.378 -1.647 -0.363 RESID 67 (K): 1.318 0.243 -0.111 -5.415 -2.624 0.449 RESID 68 (I): 5.361 -0.131 0.904 -2.548 -2.109 0.408 RESID 69 (S): 0.781 0.178 5.425 -5.367 -2.068 -0.405 RESID 70 (E): 6.288 -0.055 ----- -3.416 -3.630 -0.456 RESID 71 (K): 0.761 ----- ----- ----- ----- 0.308 RESID 72 (P): ----- -0.439 -1.126 -0.888 -0.860 ----- RESID 73 (E): -1.033 -0.236 -0.247 -1.308 -2.255 0.144 RESID 74 (F): -2.930 -0.180 0.653 -0.406 -2.379 -0.241 RESID 75 (I): -0.564 0.107 -0.595 -3.244 -2.322 -0.211 RESID 76 (L): 0.177 0.103 -2.996 -1.793 -1.355 -0.079 RESID 77 (K): -4.969 0.272 -0.839 -5.090 -2.209 0.081 RESID 78 (A): 3.117 0.031 -3.022 -2.893 -2.348 0.354 RESID 79 (K): -1.592 0.221 ----- -8.874 3.528 0.879 RESID 80 (I): 0.374 -0.054 -1.055 -1.900 -1.565 0.201 RESID 81 (K): 0.168 -0.123 -2.975 -2.847 -3.381 -0.584 RESID 82 (A): -1.746 -0.298 -4.109 -1.815 -2.836 0.295 RESID 83 (I): -2.462 -0.251 ----- -1.602 -2.786 0.032 RESID 84 (Q): 1.454 0.008 -3.980 -1.810 -3.277 0.121 RESID 85 (V): -1.248 0.009 -2.237 -1.896 -2.371 0.346 RESID 86 (A): 2.323 0.076 -4.166 -3.219 -1.897 0.255 RESID 87 (E): 0.264 0.032 -2.076 -2.142 -3.997 1.273 RESID 88 (R): 0.271 -0.111 -2.830 -0.684 -2.402 -1.068 RESID 89 (F): 1.364 0.158 1.400 -3.261 -2.488 -0.767 RESID 90 (V): 3.893 -0.466 1.608 -2.031 -2.476 0.337 RESID 91 (K): -0.892 -0.264 -2.233 -1.784 -2.363 0.412 RESID 92 (A): -0.693 -0.533 -4.344 -1.485 -3.858 -0.877 RESID 93 (I): 1.478 -0.529 -0.342 -3.160 -5.610 0.231 RESID 94 (K): -2.918 -0.344 ----- -1.313 -2.708 0.142 RESID 95 (E): -1.234 -0.096 -4.771 -2.445 -1.345 0.513 RESID 96 (E): -2.020 0.084 -3.111 -3.282 -3.474 0.534 RESID 97 (A): 0.734 0.005 -3.916 -1.044 -2.901 1.318 RESID 98 (E): -1.317 -0.116 -3.683 -2.687 -3.132 -0.043 RESID 99 (K): 1.397 -0.198 -2.617 -0.465 -2.692 0.144 RESID 100 (L): -1.514 0.030 -1.310 -2.794 -2.146 -0.378 RESID 101 (K): 0.756 0.172 -1.144 -1.856 -2.020 -0.224 RESID 102 (K): -0.732 0.294 -2.058 -3.534 -2.544 -0.080 RESID 103 (S): -0.895 0.319 2.973 -3.840 -1.820 -0.222 RESID 104 (G): 1.802 ----- 6.748 -2.664 ----- -0.003 RESID 105 (S): 0.284 0.285 4.639 -3.232 0.131 0.098 RESID 106 (S): -4.532 0.257 1.845 -4.022 -2.501 0.624 RESID 107 (G): 0.259 ----- 2.864 -2.390 ----- 0.138 RESID 108 (A): 0.509 -0.218 -2.892 -2.886 -2.962 -0.047 RESID 109 (F): -2.812 0.180 -0.743 0.031 -3.884 -0.883 RESID 110 (S): 0.179 0.409 1.984 -2.197 -2.838 0.557 RESID 111 (A): -1.198 0.154 -6.229 -2.228 -2.578 -0.201 RESID 112 (M): -0.125 -0.393 ----- 0.143 -2.810 -0.239 RESID 113 (Y): ----- 0.114 ----- -2.259 -2.727 ----- RESID 114 (D): -0.460 0.014 ----- -2.578 -2.913 0.044 RESID 115 (L): 0.397 0.213 -2.392 -2.149 -1.658 0.289 RESID 116 (M): 4.194 0.031 ----- 1.267 0.292 -0.146 RESID 117 (I): 4.001 -0.149 -2.007 -3.712 -5.462 0.937 RESID 118 (D): 0.756 -0.101 -2.761 -1.877 -1.825 0.247 RESID 119 (V): -8.039 -0.191 1.288 -3.539 -3.417 -0.346 RESID 120 (S): 2.486 -0.147 3.990 0.352 -1.623 -0.098 RESID 121 (K): -2.327 -0.014 ----- -2.287 -4.055 -0.613 RESID 122 (P): ----- 0.173 -1.850 -2.317 -4.112 ----- RESID 123 (L): -5.528 0.003 -1.959 -3.047 -3.967 -1.193 RESID 124 (E): 0.676 0.215 -5.275 -1.923 -2.767 0.214 RESID 125 (E): 1.742 -0.144 -0.335 -2.006 -2.589 -0.639 RESID 126 (I): -9.012 -0.076 5.353 -3.094 -3.576 -1.095 RESID 127 (G): -5.145 ----- 4.322 -2.472 ----- -0.266 RESID 128 (I): 5.121 -0.045 5.200 -3.959 -8.248 0.016 RESID 129 (Q): 1.978 -0.043 2.106 -2.394 -0.656 -1.094 RESID 130 (K): -4.358 -0.057 -1.298 -4.421 -5.271 1.347 RESID 131 (M): 3.051 0.128 -0.634 -3.255 -2.377 -0.500 RESID 132 (T): 1.966 -0.261 1.690 0.828 -3.878 1.884 RESID 133 (G): -0.109 ----- 3.216 -2.107 ----- 0.732 RESID 134 (T): 3.409 ----- 1.742 0.032 -2.204 0.123 RESID 135 (V): 1.495 -0.132 0.375 -1.368 -2.468 0.137 RESID 136 (K): 0.090 0.040 -4.415 -1.616 -1.949 0.786 RESID 137 (E): 0.837 -0.227 -3.816 -1.972 -3.315 0.944 RESID 138 (A): 0.386 -0.026 -4.534 -2.256 -2.329 -0.494 RESID 139 (A): 2.316 -0.039 -2.055 -2.847 -2.374 0.290 RESID 140 (Q): -0.926 -0.355 0.007 -2.327 -3.054 -0.579 RESID 141 (K): -1.220 -0.193 -0.004 -1.533 -2.887 -0.646 RESID 142 (T): -4.825 -0.027 ----- -7.193 -0.834 0.027 RESID 143 (P): ----- 0.029 0.333 -2.663 0.087 ----- RESID 144 (A): -0.647 -0.347 2.040 -3.985 -3.283 0.534 RESID 145 (T): -8.044 -0.024 6.231 -4.388 -2.219 -0.402 RESID 146 (T): -6.852 -0.240 8.311 -4.926 -0.949 -0.253 RESID 147 (A): 0.386 -0.656 -2.740 -2.448 -2.125 -0.769 RESID 148 (D): -4.290 -0.144 -3.354 -2.952 -2.895 -0.450 RESID 149 (G): 2.211 ----- 3.749 -2.572 ----- 0.307 RESID 150 (I): -2.448 0.105 -1.190 -6.073 -5.616 0.084 RESID 151 (I): 0.430 -0.277 -0.029 -1.076 -2.350 0.621 RESID 152 (A): -0.602 -0.157 -6.383 -2.002 -3.165 0.292 RESID 153 (I): 4.838 -0.090 -0.504 -1.540 -1.156 0.150 RESID 154 (A): 1.315 -0.072 -4.805 -2.302 -2.947 1.391 RESID 155 (Q): -0.472 -0.269 -1.054 -3.383 -2.995 1.058 RESID 156 (A): 2.514 -0.013 ----- -2.020 -2.890 0.267 RESID 157 (M): ----- -0.491 -1.762 -3.709 -4.585 ----- RESID 158 (E): 0.412 -0.220 -1.654 -2.720 -2.273 0.615 RESID 159 (D): 1.054 -0.019 -2.790 -2.246 -2.708 0.628 RESID 160 (K): 0.948 0.105 -2.313 -1.964 -3.473 -0.023 RESID 161 (L): 1.058 -0.211 -3.048 -2.041 -2.785 1.064 RESID 162 (N): 0.152 -0.011 -1.075 -2.369 -2.547 1.279 RESID 163 (N): 2.118 -0.026 -1.254 -1.788 -2.711 0.378 RESID 164 (V): 3.215 -0.052 -1.931 -1.741 -2.497 0.406 RESID 165 (N): 1.838 0.026 -1.863 -2.613 -1.726 0.696 RESID 166 (K): 1.670 0.076 -2.469 -1.829 -3.027 0.519 RESID 167 (K): -0.887 0.140 -5.090 -1.967 -2.835 -0.216 RESID 168 (Q): 0.248 0.014 -2.715 -3.537 -3.232 0.063 RESID 169 (H): -4.299 -0.281 -0.982 -0.247 -4.987 0.094 RESID 170 (D): 2.986 -0.054 -0.786 -1.806 -3.570 -0.132 RESID 171 (A): 0.417 0.021 ----- -2.269 -2.850 0.320 RESID 172 (L): 3.914 -0.132 -3.000 -2.044 -1.141 0.063 RESID 173 (K): 2.343 -0.193 -2.138 -1.593 -2.637 0.246 RESID 174 (N): -1.762 -0.087 0.913 -2.938 -2.937 0.005 RESID 175 (L): 0.791 -0.210 -2.018 -1.446 -2.247 0.158 RESID 176 (K): 0.152 0.034 -1.817 -3.862 -2.225 -0.067 RESID 177 (E): 1.028 -0.049 -1.107 -4.187 -2.528 -0.379 RESID 178 (K): 2.071 -0.028 0.463 -3.215 -2.351 0.291 RESID 179 (A): 2.577 -0.049 -1.531 -2.788 -2.027 0.579 RESID 180 (K): 0.452 0.207 0.629 -3.680 -2.412 0.575 RESID 181 (T): 4.718 0.163 6.056 -3.617 -1.254 -0.054 RESID 182 (A): 2.363 -0.027 -0.652 -2.238 -3.083 0.304 RESID 183 (T): -2.786 0.051 4.568 -3.490 -2.472 0.422 RESID 184 (T): -1.079 -0.107 6.293 -2.847 -2.509 -0.091 DATA CS_STAT_INFO N RMS: 2.752 ppm Count: 154 Average Difference: -0.183 +/- 2.755 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 165 Average Difference: 0.036 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 3.056 ppm Count: 146 Average Difference: 0.372 +/- 3.044 ppm DATA CS_STAT_INFO CA RMS: 2.938 ppm Count: 161 Average Difference: 2.523 +/- 1.511 ppm DATA CS_STAT_INFO CB RMS: 2.862 ppm Count: 153 Average Difference: 2.592 +/- 1.217 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 155 Average Difference: -0.154 +/- 0.561 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 23 (L): N 121.401 121.401 122.121 -0.720 RESID 23 (L): HA 4.450 4.450 4.525 -0.075 RESID 23 (L): C 178.301 178.301 178.083 0.218 RESID 23 (L): CA 51.907 51.907 54.912 -3.005 RESID 23 (L): CB 40.685 40.685 42.655 -1.970 RESID 23 (L): H 8.862 8.862 8.357 0.505 RESID 24 (T): N 112.555 112.555 114.690 -2.135 RESID 24 (T): HA 4.630 4.630 4.380 0.250 RESID 24 (T): C 179.427 179.427 174.893 4.534 RESID 24 (T): CA 57.666 57.666 61.439 -3.773 RESID 24 (T): CB 69.910 69.910 69.931 -0.021 RESID 24 (T): H 8.662 8.662 8.385 0.277 RESID 25 (G): N 108.584 108.584 109.583 -0.999 RESID 25 (G): C 179.516 179.516 174.570 4.946 RESID 25 (G): CA 43.900 43.900 45.017 -1.117 RESID 25 (G): H 8.537 8.537 8.301 0.236 RESID 26 (E): N 124.433 124.433 120.526 3.907 RESID 26 (E): HA 3.980 3.980 4.025 -0.045 RESID 26 (E): C 176.555 176.555 176.562 -0.007 RESID 26 (E): CA 56.430 56.430 58.548 -2.118 RESID 26 (E): CB 26.200 26.200 29.175 -2.975 RESID 26 (E): H 8.893 8.893 8.614 0.279 RESID 27 (T): N 117.620 117.620 113.436 4.184 RESID 27 (T): HA 3.690 3.690 4.144 -0.454 RESID 27 (T): C 179.362 179.362 176.533 2.829 RESID 27 (T): CA 64.603 64.603 64.238 0.365 RESID 27 (T): CB 66.507 66.507 68.802 -2.295 RESID 27 (T): H 7.981 7.981 7.812 0.169 RESID 28 (K): N 120.081 120.081 121.383 -1.302 RESID 28 (K): HA 3.580 3.580 4.085 -0.505 RESID 28 (K): C 177.885 177.885 178.409 -0.524 RESID 28 (K): CA 57.601 57.601 59.091 -1.490 RESID 28 (K): CB 29.957 29.957 32.173 -2.216 RESID 28 (K): H 6.871 6.871 7.834 -0.963 RESID 29 (I): N 116.356 116.356 115.622 0.734 RESID 29 (I): HA 3.780 3.780 4.116 -0.336 RESID 29 (I): C 175.116 175.116 176.448 -1.332 RESID 29 (I): CA 61.465 61.465 60.051 1.414 RESID 29 (I): CB 35.500 35.500 36.786 -1.286 RESID 29 (I): H 7.263 7.263 7.277 -0.014 RESID 30 (R): N 120.569 120.569 121.724 -1.155 RESID 30 (R): HA 4.020 4.020 4.166 -0.146 RESID 30 (R): C 174.544 174.544 177.709 -3.165 RESID 30 (R): CA 57.609 57.609 56.604 1.005 RESID 30 (R): CB 27.900 27.900 29.321 -1.421 RESID 30 (R): H 8.575 8.575 8.171 0.404 RESID 31 (L): N 115.286 115.286 120.938 -5.652 RESID 31 (L): HA 4.300 4.300 4.077 0.223 RESID 31 (L): C 177.233 177.233 178.075 -0.842 RESID 31 (L): CA 52.777 52.777 57.480 -4.703 RESID 31 (L): CB 39.799 39.799 41.165 -1.366 RESID 31 (L): H 8.216 8.216 7.841 0.375 RESID 32 (E): C 178.077 178.077 176.492 1.585 RESID 32 (E): CA 53.900 53.900 56.896 -2.996 RESID 32 (E): CB 27.300 27.300 30.046 -2.746 RESID 33 (S): N 116.557 116.557 112.161 4.396 RESID 33 (S): HA 4.400 4.400 4.159 0.241 RESID 33 (S): CA 55.811 55.811 59.631 -3.820 RESID 33 (S): CB 61.214 61.214 62.930 -1.716 RESID 33 (S): H 8.248 8.248 7.645 0.603 RESID 34 (S): N 118.100 118.100 114.753 3.347 RESID 34 (S): CA 56.100 56.100 58.760 -2.660 RESID 34 (S): CB 61.200 61.200 64.144 -2.944 RESID 34 (S): H 8.310 8.310 8.320 -0.010 RESID 35 (A): HA 3.530 3.530 4.101 -0.571 RESID 35 (A): C 175.310 175.310 179.582 -4.272 RESID 35 (A): CA 52.418 52.418 55.037 -2.619 RESID 35 (A): CB 15.710 15.710 18.286 -2.576 RESID 36 (Q): N 118.274 118.274 116.235 2.039 RESID 36 (Q): HA 3.670 3.670 4.099 -0.429 RESID 36 (Q): C 177.033 177.033 177.886 -0.853 RESID 36 (Q): CA 55.286 55.286 58.147 -2.861 RESID 36 (Q): CB 24.995 24.995 28.456 -3.461 RESID 36 (Q): H 8.008 8.008 8.181 -0.173 RESID 37 (E): N 118.330 118.330 120.501 -2.171 RESID 37 (E): HA 4.110 4.110 4.144 -0.034 RESID 37 (E): C 174.792 174.792 178.931 -4.139 RESID 37 (E): CA 57.310 57.310 58.670 -1.360 RESID 37 (E): CB 26.750 26.750 29.436 -2.686 RESID 37 (E): H 7.950 7.950 7.841 0.109 RESID 38 (I): N 117.793 117.793 117.011 0.782 RESID 38 (I): HA 3.520 3.520 3.871 -0.351 RESID 38 (I): C 177.814 177.814 177.583 0.231 RESID 38 (I): CA 62.950 62.950 64.154 -1.204 RESID 38 (I): CB 35.431 35.431 37.069 -1.638 RESID 38 (I): H 7.183 7.183 7.945 -0.762 RESID 39 (K): N 118.913 118.913 120.442 -1.529 RESID 39 (K): HA 3.690 3.690 3.906 -0.216 RESID 39 (K): C 175.474 175.474 178.269 -2.795 RESID 39 (K): CA 57.840 57.840 60.058 -2.218 RESID 39 (K): CB 29.360 29.360 32.024 -2.664 RESID 39 (K): H 6.984 6.984 7.572 -0.588 RESID 40 (D): N 119.237 119.237 118.305 0.932 RESID 40 (D): HA 4.360 4.360 4.525 -0.165 RESID 40 (D): C 175.490 175.490 177.592 -2.102 RESID 40 (D): CA 54.637 54.637 55.878 -1.241 RESID 40 (D): CB 37.301 37.301 40.754 -3.453 RESID 40 (D): H 9.078 9.078 8.050 1.028 RESID 41 (E): N 122.263 122.263 119.654 2.609 RESID 41 (E): CA 55.929 55.929 59.244 -3.315 RESID 41 (E): CB 27.454 27.454 29.968 -2.514 RESID 41 (E): H 8.152 8.152 7.556 0.596 RESID 42 (I): HA 3.640 3.640 3.788 -0.148 RESID 42 (I): C 177.699 177.699 177.668 0.031 RESID 42 (I): CA 62.800 62.800 64.344 -1.544 RESID 42 (I): CB 33.800 33.800 37.572 -3.772 RESID 42 (I): H 8.330 8.330 7.718 0.612 RESID 43 (N): N 119.200 119.200 118.577 0.623 RESID 43 (N): HA 4.150 4.150 4.264 -0.114 RESID 43 (N): C 178.830 178.830 176.588 2.242 RESID 43 (N): CA 51.800 51.800 56.206 -4.406 RESID 43 (N): CB 35.800 35.800 38.349 -2.549 RESID 43 (N): H 8.080 8.080 8.012 0.068 RESID 44 (K): N 121.577 121.577 120.564 1.013 RESID 44 (K): HA 4.050 4.050 4.033 0.017 RESID 44 (K): C 178.187 178.187 178.373 -0.186 RESID 44 (K): CA 57.300 57.300 59.226 -1.926 RESID 44 (K): CB 30.152 30.152 32.279 -2.127 RESID 44 (K): H 7.958 7.958 7.306 0.652 RESID 45 (I): N 121.849 121.849 114.965 6.884 RESID 45 (I): HA 3.790 3.790 3.899 -0.109 RESID 45 (I): C 176.264 176.264 176.586 -0.322 RESID 45 (I): CA 63.600 63.600 63.877 -0.277 RESID 45 (I): CB 35.405 35.405 37.577 -2.172 RESID 45 (I): H 8.296 8.296 8.130 0.166 RESID 46 (K): N 119.213 119.213 119.947 -0.734 RESID 46 (K): HA 3.700 3.700 3.957 -0.257 RESID 46 (K): C 175.165 175.165 178.781 -3.616 RESID 46 (K): CA 58.100 58.100 58.709 -0.609 RESID 46 (K): CB 29.909 29.909 32.501 -2.592 RESID 46 (K): H 8.277 8.277 7.198 1.079 RESID 47 (A): N 122.073 122.073 121.959 0.114 RESID 47 (A): HA 4.140 4.140 3.950 0.190 RESID 47 (A): C 173.625 173.625 179.457 -5.832 RESID 47 (A): CA 52.459 52.459 54.903 -2.444 RESID 47 (A): CB 15.381 15.381 18.038 -2.657 RESID 47 (A): H 7.736 7.736 7.837 -0.101 RESID 48 (N): N 120.090 120.090 116.928 3.162 RESID 48 (N): HA 4.550 4.550 4.405 0.145 RESID 48 (N): C 177.199 177.199 176.697 0.502 RESID 48 (N): CA 53.000 53.000 55.758 -2.758 RESID 48 (N): CB 35.100 35.100 38.583 -3.483 RESID 48 (N): H 8.828 8.828 8.287 0.541 RESID 49 (A): N 124.166 124.166 121.901 2.265 RESID 49 (A): HA 3.720 3.720 3.860 -0.140 RESID 49 (A): C 175.762 175.762 179.337 -3.575 RESID 49 (A): CA 53.178 53.178 54.458 -1.280 RESID 49 (A): CB 14.275 14.275 18.698 -4.423 RESID 49 (A): H 9.345 9.345 7.617 1.728 RESID 50 (K): N 117.253 117.253 118.482 -1.229 RESID 50 (K): HA 4.110 4.110 3.933 0.177 RESID 50 (K): C 174.277 174.277 178.186 -3.909 RESID 50 (K): CA 56.616 56.616 58.736 -2.119 RESID 50 (K): CB 29.478 29.478 31.622 -2.144 RESID 50 (K): H 7.442 7.442 7.791 -0.349 RESID 51 (K): N 120.250 120.250 116.904 3.346 RESID 51 (K): HA 4.020 4.020 4.219 -0.199 RESID 51 (K): C 176.318 176.318 178.147 -1.829 RESID 51 (K): CA 56.515 56.515 57.105 -0.590 RESID 51 (K): CB 29.650 29.650 32.376 -2.726 RESID 51 (K): H 7.511 7.511 7.548 -0.037 RESID 52 (E): N 115.902 115.902 117.004 -1.102 RESID 52 (E): HA 4.130 4.130 4.039 0.091 RESID 52 (E): C 178.267 178.267 177.138 1.129 RESID 52 (E): CA 53.549 53.549 56.646 -3.097 RESID 52 (E): CB 26.856 26.856 29.020 -2.164 RESID 52 (E): H 7.833 7.833 7.595 0.238 RESID 53 (G): N 108.227 108.227 108.135 0.092 RESID 53 (G): C 180.364 180.364 174.999 5.365 RESID 53 (G): CA 43.550 43.550 45.988 -2.438 RESID 53 (G): H 7.654 7.654 7.568 0.086 RESID 54 (V): N 121.579 121.579 120.233 1.346 RESID 54 (V): HA 4.010 4.010 3.948 0.062 RESID 54 (V): C 179.352 179.352 175.585 3.767 RESID 54 (V): CA 58.692 58.692 62.483 -3.791 RESID 54 (V): CB 31.200 31.200 32.299 -1.099 RESID 54 (V): H 8.075 8.075 7.472 0.603 RESID 55 (K): N 127.601 127.601 123.515 4.086 RESID 55 (K): HA 4.230 4.230 3.769 0.461 RESID 55 (K): C 176.994 176.994 177.866 -0.872 RESID 55 (K): CA 53.706 53.706 56.348 -2.642 RESID 55 (K): CB 29.652 29.652 32.257 -2.605 RESID 55 (K): H 8.608 8.608 8.270 0.338 RESID 56 (F): N 126.038 126.038 127.193 -1.155 RESID 56 (F): HA 4.300 4.300 4.333 -0.033 RESID 56 (F): C 176.657 176.657 177.811 -1.154 RESID 56 (F): CA 58.862 58.862 60.723 -1.861 RESID 56 (F): CB 35.934 35.934 37.545 -1.611 RESID 56 (F): H 8.780 8.780 7.794 0.986 RESID 57 (E): N 118.728 118.728 119.783 -1.055 RESID 57 (E): HA 4.100 4.100 4.044 0.056 RESID 57 (E): C 177.818 177.818 178.433 -0.615 RESID 57 (E): CA 56.336 56.336 59.302 -2.966 RESID 57 (E): CB 26.057 26.057 28.807 -2.750 RESID 57 (E): H 9.282 9.282 8.943 0.339 RESID 58 (A): N 121.615 121.615 121.574 0.041 RESID 58 (A): HA 4.100 4.100 4.270 -0.170 RESID 58 (A): C 175.348 175.348 178.604 -3.256 RESID 58 (A): CA 51.500 51.500 53.383 -1.883 RESID 58 (A): CB 16.003 16.003 18.213 -2.210 RESID 58 (A): H 8.049 8.049 7.664 0.385 RESID 59 (F): N 115.057 115.057 118.776 -3.719 RESID 59 (F): HA 3.840 3.840 4.154 -0.314 RESID 59 (F): C 178.421 178.421 175.931 2.490 RESID 59 (F): CA 58.900 58.900 61.523 -2.623 RESID 59 (F): CB 35.837 35.837 39.149 -3.312 RESID 59 (F): H 7.967 7.967 8.750 -0.783 RESID 60 (T): N 107.477 107.477 112.215 -4.738 RESID 60 (T): HA 4.290 4.290 4.286 0.004 RESID 60 (T): C 180.143 180.143 176.436 3.707 RESID 60 (T): CA 58.951 58.951 64.766 -5.815 RESID 60 (T): CB 66.966 66.966 69.788 -2.822 RESID 60 (T): H 7.296 7.296 7.549 -0.253 RESID 61 (N): N 120.734 120.734 120.990 -0.256 RESID 61 (N): HA 4.740 4.740 4.483 0.257 RESID 61 (N): C 179.104 179.104 177.321 1.783 RESID 61 (N): CA 50.836 50.836 56.080 -5.244 RESID 61 (N): CB 36.204 36.204 38.272 -2.068 RESID 61 (N): H 7.689 7.689 8.218 -0.529 RESID 62 (T): N 115.239 115.239 116.995 -1.756 RESID 62 (T): HA 4.260 4.260 3.943 0.317 RESID 62 (T): C 179.728 179.728 175.373 4.355 RESID 62 (T): CA 59.822 59.822 66.427 -6.605 RESID 62 (T): CB 66.657 66.657 68.212 -1.555 RESID 62 (T): H 8.231 8.231 8.700 -0.469 RESID 63 (Q): N 122.551 122.551 119.822 2.729 RESID 63 (Q): HA 4.370 4.370 3.869 0.501 RESID 63 (Q): C 178.467 178.467 177.323 1.144 RESID 63 (Q): CA 53.584 53.584 58.714 -5.130 RESID 63 (Q): CB 26.500 26.500 27.753 -1.253 RESID 63 (Q): H 8.358 8.358 7.748 0.610 RESID 64 (T): N 114.977 114.977 113.998 0.979 RESID 64 (T): HA 4.200 4.200 4.335 -0.135 RESID 64 (T): C 179.482 179.482 175.935 3.547 RESID 64 (T): CA 59.945 59.945 65.167 -5.222 RESID 64 (T): CB 67.000 67.000 69.576 -2.576 RESID 64 (T): H 8.131 8.131 7.596 0.535 RESID 65 (G): N 111.511 111.511 109.278 2.233 RESID 65 (G): C 180.440 180.440 175.947 4.493 RESID 65 (G): CA 43.091 43.091 46.565 -3.474 RESID 65 (G): H 8.436 8.436 7.786 0.650 RESID 66 (S): N 115.487 115.487 117.779 -2.292 RESID 66 (S): HA 4.380 4.380 4.157 0.223 RESID 66 (S): C 180.102 180.102 175.907 4.195 RESID 66 (S): CA 56.000 56.000 60.364 -4.364 RESID 66 (S): CB 61.229 61.229 62.523 -1.294 RESID 66 (S): H 8.091 8.091 8.463 -0.372 RESID 67 (K): N 122.631 122.631 119.745 2.886 RESID 67 (K): HA 4.310 4.310 4.110 0.200 RESID 67 (K): C 177.846 177.846 178.164 -0.318 RESID 67 (K): CA 53.702 53.702 58.510 -4.808 RESID 67 (K): CB 30.097 30.097 32.343 -2.246 RESID 67 (K): H 8.202 8.202 7.361 0.841 RESID 68 (I): N 121.396 121.396 118.557 2.839 RESID 68 (I): HA 4.080 4.080 4.052 0.028 RESID 68 (I): C 178.368 178.368 176.333 2.035 RESID 68 (I): CA 59.100 59.100 62.286 -3.186 RESID 68 (I): CB 35.828 35.828 38.712 -2.884 RESID 68 (I): H 8.052 8.052 8.120 -0.068 RESID 69 (S): N 118.084 118.084 116.935 1.149 RESID 69 (S): HA 4.380 4.380 4.287 0.093 RESID 69 (S): C 180.397 180.397 174.705 5.692 RESID 69 (S): CA 56.001 56.001 59.877 -3.876 RESID 69 (S): CB 61.393 61.393 63.408 -2.015 RESID 69 (S): H 8.096 8.096 7.483 0.613 RESID 70 (E): N 122.218 122.218 123.981 -1.763 RESID 70 (E): HA 4.310 4.310 4.189 0.121 RESID 70 (E): CA 53.890 53.890 58.256 -4.366 RESID 70 (E): CB 27.454 27.454 29.933 -2.479 RESID 70 (E): H 8.228 8.228 8.588 -0.360 RESID 71 (K): N 117.950 117.950 118.690 -0.740 RESID 71 (K): H 8.230 8.230 7.825 0.405 RESID 72 (P): HA 4.160 4.160 4.588 -0.428 RESID 72 (P): C 175.983 175.983 177.346 -1.363 RESID 72 (P): CA 62.156 62.156 63.451 -1.295 RESID 72 (P): CB 28.879 28.879 31.898 -3.019 RESID 73 (E): N 118.365 118.365 118.792 -0.427 RESID 73 (E): HA 3.720 3.720 4.082 -0.362 RESID 73 (E): C 177.402 177.402 178.146 -0.744 RESID 73 (E): CA 57.655 57.655 59.002 -1.347 RESID 73 (E): CB 26.304 26.304 28.333 -2.029 RESID 73 (E): H 8.874 8.874 8.955 -0.081 RESID 74 (F): N 118.894 118.894 121.355 -2.461 RESID 74 (F): HA 4.060 4.060 4.337 -0.277 RESID 74 (F): C 177.253 177.253 176.600 0.653 RESID 74 (F): CA 58.623 58.623 60.441 -1.819 RESID 74 (F): CB 36.337 36.337 38.612 -2.275 RESID 74 (F): H 7.649 7.649 7.515 0.134 RESID 75 (I): N 118.476 118.476 118.898 -0.422 RESID 75 (I): HA 3.170 3.170 2.942 0.228 RESID 75 (I): C 177.522 177.522 177.651 -0.129 RESID 75 (I): CA 61.438 61.438 64.547 -3.109 RESID 75 (I): CB 35.276 35.276 37.417 -2.142 RESID 75 (I): H 7.156 7.156 7.492 -0.336 RESID 76 (L): N 118.053 118.053 119.482 -1.429 RESID 76 (L): HA 4.090 4.090 3.882 0.208 RESID 76 (L): C 175.634 175.634 178.919 -3.285 RESID 76 (L): CA 55.443 55.443 57.684 -2.240 RESID 76 (L): CB 39.885 39.885 40.578 -0.693 RESID 76 (L): H 7.665 7.665 7.568 0.097 RESID 77 (K): N 115.154 115.154 120.271 -5.117 RESID 77 (K): HA 4.200 4.200 3.897 0.303 RESID 77 (K): C 177.832 177.832 178.692 -0.860 RESID 77 (K): CA 54.500 54.500 59.896 -5.396 RESID 77 (K): CB 30.100 30.100 32.380 -2.280 RESID 77 (K): H 8.074 8.074 8.212 -0.138 RESID 78 (A): N 124.124 124.124 118.640 5.484 RESID 78 (A): HA 4.060 4.060 4.267 -0.207 RESID 78 (A): C 176.687 176.687 178.047 -1.360 RESID 78 (A): CA 52.300 52.300 54.050 -1.750 RESID 78 (A): CB 15.700 15.700 18.507 -2.807 RESID 78 (A): H 8.117 8.117 7.645 0.472 RESID 79 (K): N 117.300 117.300 117.948 -0.648 RESID 79 (K): HA 4.180 4.180 4.269 -0.089 RESID 79 (K): CA 50.784 50.784 58.142 -7.358 RESID 79 (K): CB 35.983 35.983 33.329 2.654 RESID 79 (K): H 8.230 8.230 7.372 0.858 RESID 80 (I): N 117.900 117.900 117.299 0.601 RESID 80 (I): HA 3.530 3.530 3.963 -0.433 RESID 80 (I): C 176.589 176.589 177.279 -0.690 RESID 80 (I): CA 63.441 63.441 64.943 -1.502 RESID 80 (I): CB 35.732 35.732 37.647 -1.915 RESID 80 (I): H 7.930 7.930 8.517 -0.587 RESID 81 (K): N 120.759 120.759 119.415 1.344 RESID 81 (K): HA 4.100 4.100 4.216 -0.116 RESID 81 (K): C 175.872 175.872 178.742 -2.870 RESID 81 (K): CA 56.558 56.558 58.759 -2.201 RESID 81 (K): CB 29.031 29.031 31.671 -2.640 RESID 81 (K): H 7.809 7.809 8.176 -0.367 RESID 82 (A): N 120.468 120.468 121.474 -1.006 RESID 82 (A): HA 3.830 3.830 4.244 -0.414 RESID 82 (A): C 175.208 175.208 179.135 -3.927 RESID 82 (A): CA 53.000 53.000 54.630 -1.630 RESID 82 (A): CB 15.707 15.707 18.714 -3.007 RESID 82 (A): H 8.176 8.176 7.142 1.034 RESID 83 (I): N 118.060 118.060 120.440 -2.380 RESID 83 (I): HA 3.420 3.420 3.625 -0.205 RESID 83 (I): CA 63.692 63.692 65.378 -1.686 RESID 83 (I): CB 35.110 35.110 37.808 -2.698 RESID 83 (I): H 8.437 8.437 7.528 0.909 RESID 84 (Q): N 119.720 119.720 118.862 0.858 RESID 84 (Q): HA 4.020 4.020 4.064 -0.044 RESID 84 (Q): C 174.979 174.979 178.020 -3.041 RESID 84 (Q): CA 57.000 57.000 58.887 -1.887 RESID 84 (Q): CB 25.507 25.507 28.355 -2.848 RESID 84 (Q): H 8.037 8.037 7.824 0.213 RESID 85 (V): N 118.966 118.966 120.695 -1.729 RESID 85 (V): HA 3.660 3.660 3.764 -0.104 RESID 85 (V): C 175.691 175.691 177.998 -2.307 RESID 85 (V): CA 63.969 63.969 65.216 -1.247 RESID 85 (V): CB 29.001 29.001 31.735 -2.734 RESID 85 (V): H 7.746 7.746 7.423 0.323 RESID 86 (A): N 124.438 124.438 123.150 1.288 RESID 86 (A): HA 4.150 4.150 4.101 0.049 RESID 86 (A): C 175.344 175.344 179.918 -4.574 RESID 86 (A): CA 52.448 52.448 55.429 -2.981 RESID 86 (A): CB 16.273 16.273 18.041 -1.768 RESID 86 (A): H 8.526 8.526 8.605 -0.079 RESID 87 (E): N 118.476 118.476 118.298 0.178 RESID 87 (E): HA 4.030 4.030 4.003 0.027 RESID 87 (E): C 176.035 176.035 178.920 -2.885 RESID 87 (E): CA 56.700 56.700 58.936 -2.236 RESID 87 (E): CB 25.400 25.400 29.416 -4.016 RESID 87 (E): H 9.083 9.083 7.843 1.240 RESID 88 (R): N 118.853 118.853 119.559 -0.706 RESID 88 (R): HA 4.030 4.030 4.171 -0.141 RESID 88 (R): C 175.522 175.522 178.119 -2.597 RESID 88 (R): CA 57.618 57.618 57.421 0.197 RESID 88 (R): CB 27.608 27.608 29.625 -2.018 RESID 88 (R): H 7.408 7.408 8.325 -0.916 RESID 89 (F): N 121.409 121.409 119.981 1.428 RESID 89 (F): HA 4.410 4.410 4.302 0.108 RESID 89 (F): C 179.187 179.187 177.549 1.638 RESID 89 (F): CA 58.100 58.100 62.168 -4.068 RESID 89 (F): CB 36.700 36.700 39.349 -2.649 RESID 89 (F): H 7.189 7.189 8.395 -1.206 RESID 90 (V): N 119.402 119.402 115.316 4.086 RESID 90 (V): HA 3.120 3.120 3.649 -0.529 RESID 90 (V): C 179.208 179.208 177.660 1.548 RESID 90 (V): CA 64.190 64.190 66.222 -2.032 RESID 90 (V): CB 28.784 28.784 31.285 -2.501 RESID 90 (V): H 8.101 8.101 7.996 0.105 RESID 91 (K): N 118.600 118.600 119.462 -0.862 RESID 91 (K): HA 3.800 3.800 4.111 -0.311 RESID 91 (K): C 176.409 176.409 178.602 -2.193 RESID 91 (K): CA 57.400 57.400 59.004 -1.604 RESID 91 (K): CB 29.800 29.800 31.938 -2.138 RESID 91 (K): H 7.930 7.930 7.594 0.336 RESID 92 (A): N 121.866 121.866 121.947 -0.081 RESID 92 (A): HA 3.950 3.950 4.144 -0.194 RESID 92 (A): C 175.359 175.359 179.644 -4.285 RESID 92 (A): CA 53.083 53.083 54.675 -1.592 RESID 92 (A): CB 14.671 14.671 18.135 -3.464 RESID 92 (A): H 7.521 7.521 7.974 -0.453 RESID 93 (I): N 119.093 119.093 120.067 -0.974 RESID 93 (I): HA 3.390 3.390 3.800 -0.410 RESID 93 (I): C 177.295 177.295 178.095 -0.800 RESID 93 (I): CA 60.240 60.240 64.752 -4.512 RESID 93 (I): CB 31.948 31.948 37.825 -5.877 RESID 93 (I): H 8.001 8.001 8.127 -0.126 RESID 94 (K): N 116.932 116.932 119.934 -3.002 RESID 94 (K): HA 3.640 3.640 3.914 -0.274 RESID 94 (K): CA 58.815 58.815 60.301 -1.486 RESID 94 (K): CB 29.760 29.760 32.183 -2.423 RESID 94 (K): H 7.687 7.687 7.564 0.123 RESID 95 (E): N 117.800 117.800 118.028 -0.228 RESID 95 (E): HA 3.940 3.940 4.236 -0.296 RESID 95 (E): C 174.251 174.251 179.018 -4.767 RESID 95 (E): CA 56.700 56.700 59.056 -2.356 RESID 95 (E): CB 27.697 27.697 29.205 -1.508 RESID 95 (E): H 8.230 8.230 7.691 0.539 RESID 96 (E): N 118.069 118.069 119.604 -1.535 RESID 96 (E): HA 4.120 4.120 4.059 0.061 RESID 96 (E): C 175.679 175.679 179.129 -3.450 RESID 96 (E): CA 55.481 55.481 58.964 -3.483 RESID 96 (E): CB 25.962 25.962 29.680 -3.718 RESID 96 (E): H 8.702 8.702 8.208 0.494 RESID 97 (A): N 122.078 122.078 122.774 -0.696 RESID 97 (A): HA 4.020 4.020 4.240 -0.220 RESID 97 (A): C 175.621 175.621 179.840 -4.219 RESID 97 (A): CA 53.670 53.670 54.887 -1.217 RESID 97 (A): CB 15.326 15.326 18.279 -2.953 RESID 97 (A): H 8.807 8.807 8.070 0.737 RESID 98 (E): N 115.627 115.627 117.589 -1.962 RESID 98 (E): HA 3.890 3.890 4.045 -0.155 RESID 98 (E): C 174.926 174.926 178.475 -3.549 RESID 98 (E): CA 56.542 56.542 58.833 -2.291 RESID 98 (E): CB 26.247 26.247 29.329 -3.082 RESID 98 (E): H 7.796 7.796 8.069 -0.273 RESID 99 (K): N 118.873 118.873 117.808 1.065 RESID 99 (K): HA 4.040 4.040 4.234 -0.194 RESID 99 (K): C 175.810 175.810 177.881 -2.071 RESID 99 (K): CA 57.200 57.200 57.785 -0.585 RESID 99 (K): CB 29.901 29.901 32.702 -2.801 RESID 99 (K): H 7.516 7.516 7.443 0.073 RESID 100 (L): N 118.728 118.728 119.355 -0.627 RESID 100 (L): HA 4.410 4.410 4.285 0.125 RESID 100 (L): C 176.374 176.374 177.526 -1.152 RESID 100 (L): CA 52.482 52.482 54.588 -2.106 RESID 100 (L): CB 40.000 40.000 41.712 -1.712 RESID 100 (L): H 7.660 7.660 8.490 -0.830 RESID 101 (K): N 121.987 121.987 116.941 5.046 RESID 101 (K): HA 3.970 3.970 3.964 0.006 RESID 101 (K): C 176.435 176.435 177.153 -0.718 RESID 101 (K): CA 58.000 58.000 58.788 -0.788 RESID 101 (K): CB 30.100 30.100 32.476 -2.376 RESID 101 (K): H 7.631 7.631 7.622 0.009 RESID 102 (K): N 116.559 116.559 109.588 6.971 RESID 102 (K): HA 4.340 4.340 4.391 -0.051 RESID 102 (K): C 177.301 177.301 176.164 1.137 RESID 102 (K): CA 55.286 55.286 56.318 -1.032 RESID 102 (K): CB 29.802 29.802 33.291 -3.489 RESID 102 (K): H 8.240 8.240 7.537 0.703 RESID 103 (S): N 112.546 112.546 118.476 -5.930 RESID 103 (S): HA 4.550 4.550 4.643 -0.093 RESID 103 (S): C 179.309 179.309 174.161 5.148 RESID 103 (S): CA 56.000 56.000 58.034 -2.034 RESID 103 (S): CB 61.900 61.900 62.114 -0.214 RESID 103 (S): H 7.877 7.877 7.970 -0.093 RESID 104 (G): N 111.508 111.508 109.331 2.177 RESID 104 (G): C 181.255 181.255 173.067 8.188 RESID 104 (G): CA 43.236 43.236 45.269 -2.033 RESID 104 (G): H 8.529 8.529 7.653 0.876 RESID 105 (S): N 115.615 115.615 114.634 0.981 RESID 105 (S): HA 4.670 4.670 4.096 0.574 RESID 105 (S): C 180.163 180.163 175.516 4.647 RESID 105 (S): CA 54.506 54.506 58.650 -4.144 RESID 105 (S): CB 62.200 62.200 62.842 -0.642 RESID 105 (S): H 7.680 7.680 7.903 -0.223 RESID 106 (S): N 117.767 117.767 118.751 -0.984 RESID 106 (S): HA 4.430 4.430 4.214 0.216 RESID 106 (S): C 178.289 178.289 176.601 1.688 RESID 106 (S): CA 58.200 58.200 60.735 -2.535 RESID 106 (S): CB 60.505 60.505 62.983 -2.478 RESID 106 (S): H 8.754 8.754 8.838 -0.084 RESID 107 (G): N 109.025 109.025 109.650 -0.625 RESID 107 (G): C 178.538 178.538 175.968 2.570 RESID 107 (G): CA 43.706 43.706 46.456 -2.750 RESID 107 (G): H 8.369 8.369 7.875 0.494 RESID 108 (A): N 124.997 124.997 125.716 -0.719 RESID 108 (A): HA 3.860 3.860 4.127 -0.267 RESID 108 (A): C 176.308 176.308 178.950 -2.642 RESID 108 (A): CA 51.691 51.691 54.563 -2.872 RESID 108 (A): CB 15.365 15.365 18.240 -2.875 RESID 108 (A): H 7.682 7.682 7.966 -0.284 RESID 109 (F): N 116.834 116.834 118.023 -1.189 RESID 109 (F): HA 4.380 4.380 4.172 0.208 RESID 109 (F): C 176.295 176.295 177.266 -0.971 RESID 109 (F): CA 58.200 58.200 60.063 -1.863 RESID 109 (F): CB 34.900 34.900 38.912 -4.012 RESID 109 (F): H 6.899 6.899 8.000 -1.101 RESID 110 (S): N 115.486 115.486 115.294 0.192 RESID 110 (S): HA 4.260 4.260 3.982 0.278 RESID 110 (S): C 178.371 178.371 176.452 1.919 RESID 110 (S): CA 59.700 59.700 62.154 -2.454 RESID 110 (S): CB 59.700 59.700 62.730 -3.030 RESID 110 (S): H 8.635 8.635 8.064 0.571 RESID 111 (A): N 122.463 122.463 124.506 -2.043 RESID 111 (A): HA 4.310 4.310 4.039 0.271 RESID 111 (A): C 173.398 173.398 179.811 -6.413 RESID 111 (A): CA 52.315 52.315 54.886 -2.571 RESID 111 (A): CB 15.700 15.700 18.201 -2.501 RESID 111 (A): H 7.369 7.369 7.366 0.003 RESID 112 (M): N 118.520 118.520 117.784 0.736 RESID 112 (M): HA 3.910 3.910 4.122 -0.212 RESID 112 (M): CA 58.135 58.135 58.604 -0.469 RESID 112 (M): CB 30.060 30.060 32.565 -2.505 RESID 112 (M): H 7.855 7.855 7.709 0.146 RESID 113 (Y): HA 4.170 4.170 3.887 0.283 RESID 113 (Y): CA 59.500 59.500 60.509 -1.009 RESID 113 (Y): CB 35.400 35.400 37.792 -2.392 RESID 114 (D): N 119.200 119.200 119.465 -0.265 RESID 114 (D): HA 4.140 4.140 4.108 0.032 RESID 114 (D): CA 54.900 54.900 57.357 -2.457 RESID 114 (D): CB 37.000 37.000 40.557 -3.557 RESID 114 (D): H 8.400 8.400 8.393 0.007 RESID 115 (L): N 119.800 119.800 120.441 -0.641 RESID 115 (L): HA 4.180 4.180 3.974 0.206 RESID 115 (L): C 176.370 176.370 178.579 -2.209 RESID 115 (L): CA 55.332 55.332 57.393 -2.061 RESID 115 (L): CB 40.198 40.198 41.835 -1.637 RESID 115 (L): H 7.560 7.560 7.346 0.214 RESID 116 (M): N 118.561 118.561 116.825 1.736 RESID 116 (M): HA 3.970 3.970 3.858 0.112 RESID 116 (M): CA 58.631 58.631 58.268 0.363 RESID 116 (M): CB 31.500 31.500 31.984 -0.484 RESID 116 (M): H 7.765 7.765 7.790 -0.025 RESID 117 (I): N 120.300 120.300 114.004 6.296 RESID 117 (I): HA 3.630 3.630 3.982 -0.352 RESID 117 (I): C 175.573 175.573 177.738 -2.165 RESID 117 (I): CA 59.500 59.500 62.714 -3.214 RESID 117 (I): CB 33.200 33.200 39.045 -5.845 RESID 117 (I): H 8.100 8.100 7.083 1.017 RESID 118 (D): N 121.732 121.732 120.727 1.005 RESID 118 (D): HA 4.290 4.290 4.401 -0.111 RESID 118 (D): C 175.355 175.355 177.742 -2.387 RESID 118 (D): CA 55.300 55.300 56.869 -1.569 RESID 118 (D): CB 39.000 39.000 41.109 -2.109 RESID 118 (D): H 8.159 8.159 7.521 0.638 RESID 119 (V): N 109.788 109.788 118.552 -8.764 RESID 119 (V): HA 3.770 3.770 4.174 -0.404 RESID 119 (V): C 178.488 178.488 176.671 1.817 RESID 119 (V): CA 61.174 61.174 63.692 -2.518 RESID 119 (V): CB 28.800 28.800 32.543 -3.743 RESID 119 (V): H 7.857 7.857 8.284 -0.427 RESID 120 (S): N 117.284 117.284 116.493 0.791 RESID 120 (S): HA 3.890 3.890 4.164 -0.274 RESID 120 (S): C 180.093 180.093 176.547 3.546 RESID 120 (S): CA 60.800 60.800 61.247 -0.447 RESID 120 (S): CB 60.800 60.800 62.186 -1.386 RESID 120 (S): H 7.539 7.539 7.994 -0.455 RESID 121 (K): N 119.276 119.276 122.939 -3.663 RESID 121 (K): HA 4.180 4.180 4.228 -0.048 RESID 121 (K): CA 58.745 58.745 60.506 -1.761 RESID 121 (K): CB 26.718 26.718 30.822 -4.104 RESID 121 (K): H 6.877 6.877 7.433 -0.556 RESID 122 (P): HA 4.430 4.430 4.244 0.186 RESID 122 (P): C 176.630 176.630 178.575 -1.945 RESID 122 (P): CA 62.952 62.952 65.363 -2.411 RESID 122 (P): CB 27.346 27.346 31.451 -4.104 RESID 123 (L): N 113.839 113.839 119.731 -5.892 RESID 123 (L): HA 3.970 3.970 4.018 -0.048 RESID 123 (L): C 176.000 176.000 177.864 -1.864 RESID 123 (L): CA 54.999 54.999 57.894 -2.895 RESID 123 (L): CB 37.700 37.700 41.595 -3.895 RESID 123 (L): H 6.715 6.715 7.865 -1.150 RESID 124 (E): N 120.000 120.000 118.793 1.207 RESID 124 (E): HA 4.110 4.110 3.835 0.275 RESID 124 (E): C 173.219 173.219 178.621 -5.402 RESID 124 (E): CA 57.000 57.000 58.856 -1.856 RESID 124 (E): CB 26.700 26.700 28.786 -2.086 RESID 124 (E): H 8.025 8.025 8.056 -0.031 RESID 125 (E): N 120.313 120.313 118.050 2.263 RESID 125 (E): HA 3.990 3.990 4.021 -0.031 RESID 125 (E): C 177.734 177.734 177.700 0.034 RESID 125 (E): CA 56.583 56.583 58.220 -1.637 RESID 125 (E): CB 26.738 26.738 29.172 -2.434 RESID 125 (E): H 7.821 7.821 8.380 -0.559 RESID 126 (I): N 108.644 108.644 117.961 -9.317 RESID 126 (I): HA 4.220 4.220 4.266 -0.046 RESID 126 (I): C 180.624 180.624 174.820 5.804 RESID 126 (I): CA 56.496 56.496 60.033 -3.537 RESID 126 (I): CB 35.962 35.962 39.903 -3.941 RESID 126 (I): H 6.930 6.930 7.878 -0.948 RESID 127 (G): N 103.229 103.229 108.729 -5.500 RESID 127 (G): C 179.309 179.309 174.186 5.123 RESID 127 (G): CA 43.286 43.286 45.873 -2.587 RESID 127 (G): H 7.371 7.371 7.964 -0.593 RESID 128 (I): N 122.701 122.701 118.044 4.657 RESID 128 (I): HA 4.110 4.110 4.174 -0.064 RESID 128 (I): C 180.818 180.818 175.942 4.876 RESID 128 (I): CA 57.311 57.311 60.986 -3.675 RESID 128 (I): CB 30.304 30.304 38.871 -8.567 RESID 128 (I): H 8.001 8.001 8.034 -0.033 RESID 129 (Q): N 122.400 122.400 119.018 3.382 RESID 129 (Q): HA 4.020 4.020 4.085 -0.065 RESID 129 (Q): C 177.999 177.999 176.086 1.913 RESID 129 (Q): CA 55.200 55.200 57.345 -2.145 RESID 129 (Q): CB 26.552 26.552 27.108 -0.556 RESID 129 (Q): H 7.563 7.563 8.886 -1.323 RESID 130 (K): N 116.060 116.060 119.768 -3.708 RESID 130 (K): HA 4.140 4.140 4.168 -0.028 RESID 130 (K): C 177.411 177.411 178.572 -1.161 RESID 130 (K): CA 54.500 54.500 58.148 -3.648 RESID 130 (K): CB 26.748 26.748 32.276 -5.528 RESID 130 (K): H 9.302 9.302 7.995 1.307 RESID 131 (M): N 119.708 119.708 118.090 1.618 RESID 131 (M): HA 4.380 4.380 4.225 0.155 RESID 131 (M): C 177.362 177.362 179.084 -1.722 RESID 131 (M): CA 55.550 55.550 57.733 -2.183 RESID 131 (M): CB 29.547 29.547 32.313 -2.766 RESID 131 (M): H 7.455 7.455 7.905 -0.450 RESID 132 (T): N 115.600 115.600 109.006 6.594 RESID 132 (T): HA 4.040 4.040 4.035 0.005 RESID 132 (T): C 177.515 177.515 176.413 1.102 RESID 132 (T): CA 65.500 65.500 64.555 0.945 RESID 132 (T): CB 64.800 64.800 68.409 -3.610 RESID 132 (T): H 9.442 9.442 7.632 1.810 RESID 133 (G): N 108.898 108.898 108.713 0.185 RESID 133 (G): C 178.860 178.860 175.592 3.268 RESID 133 (G): CA 44.500 44.500 46.344 -1.844 RESID 133 (G): H 7.962 7.962 7.786 0.176 RESID 134 (T): N 119.852 119.852 118.010 1.842 RESID 134 (T): C 178.184 178.184 176.339 1.845 RESID 134 (T): CA 64.800 64.800 65.816 -1.016 RESID 134 (T): CB 66.537 66.537 68.641 -2.104 RESID 134 (T): H 8.007 8.007 7.562 0.445 RESID 135 (V): N 122.574 122.574 121.259 1.315 RESID 135 (V): HA 3.490 3.490 3.621 -0.131 RESID 135 (V): C 177.397 177.397 177.470 -0.073 RESID 135 (V): CA 64.745 64.745 66.589 -1.844 RESID 135 (V): CB 29.440 29.440 31.433 -1.994 RESID 135 (V): H 7.614 7.614 7.439 0.175 RESID 136 (K): N 118.311 118.311 119.833 -1.522 RESID 136 (K): HA 4.300 4.300 4.082 0.218 RESID 136 (K): C 174.212 174.212 179.664 -5.452 RESID 136 (K): CA 57.617 57.617 59.476 -1.859 RESID 136 (K): CB 30.110 30.110 32.250 -2.140 RESID 136 (K): H 8.343 8.343 7.566 0.777 RESID 137 (E): N 118.896 118.896 118.841 0.055 RESID 137 (E): HA 3.980 3.980 4.143 -0.163 RESID 137 (E): C 174.759 174.759 178.956 -4.197 RESID 137 (E): CA 56.700 56.700 58.788 -2.088 RESID 137 (E): CB 26.345 26.345 29.264 -2.919 RESID 137 (E): H 8.784 8.784 7.876 0.908 RESID 138 (A): N 122.679 122.679 121.630 1.049 RESID 138 (A): HA 4.130 4.130 4.102 0.028 RESID 138 (A): C 174.800 174.800 178.128 -3.328 RESID 138 (A): CA 52.492 52.492 54.570 -2.078 RESID 138 (A): CB 15.902 15.902 18.242 -2.340 RESID 138 (A): H 7.798 7.798 8.511 -0.713 RESID 139 (A): N 120.505 120.505 118.908 1.597 RESID 139 (A): HA 4.270 4.270 4.651 -0.381 RESID 139 (A): C 176.113 176.113 178.888 -2.775 RESID 139 (A): CA 50.336 50.336 53.233 -2.897 RESID 139 (A): CB 15.918 15.918 18.526 -2.608 RESID 139 (A): H 7.892 7.892 7.479 0.413 RESID 140 (Q): N 115.506 115.506 117.226 -1.720 RESID 140 (Q): HA 3.960 3.960 4.194 -0.234 RESID 140 (Q): C 177.350 177.350 177.545 -0.195 RESID 140 (Q): CA 54.984 54.984 57.946 -2.962 RESID 140 (Q): CB 26.000 26.000 29.243 -3.243 RESID 140 (Q): H 7.345 7.345 8.127 -0.782 RESID 141 (K): N 117.947 117.947 117.852 0.095 RESID 141 (K): HA 4.200 4.200 4.434 -0.234 RESID 141 (K): C 177.315 177.315 177.310 0.005 RESID 141 (K): CA 55.359 55.359 57.095 -1.736 RESID 141 (K): CB 30.769 30.769 34.269 -3.500 RESID 141 (K): H 7.101 7.101 7.635 -0.534 RESID 142 (T): N 110.963 110.963 120.023 -9.060 RESID 142 (T): HA 4.590 4.590 4.768 -0.178 RESID 142 (T): CA 52.532 52.532 59.659 -7.127 RESID 142 (T): CB 67.827 67.827 69.093 -1.266 RESID 142 (T): H 7.976 7.976 8.173 -0.197 RESID 143 (P): HA 4.480 4.480 4.495 -0.015 RESID 143 (P): C 176.747 176.747 176.464 0.283 RESID 143 (P): CA 60.100 60.100 62.384 -2.284 RESID 143 (P): CB 30.263 30.263 32.568 -2.305 RESID 144 (A): N 125.820 125.820 124.491 1.329 RESID 144 (A): HA 3.980 3.980 4.024 -0.044 RESID 144 (A): C 179.458 179.458 177.285 2.173 RESID 144 (A): CA 49.135 49.135 51.584 -2.449 RESID 144 (A): CB 15.030 15.030 17.623 -2.593 RESID 144 (A): H 8.514 8.514 8.227 0.287 RESID 145 (T): N 103.900 103.900 109.375 -5.475 RESID 145 (T): HA 4.420 4.420 3.935 0.485 RESID 145 (T): C 180.482 180.482 174.308 6.174 RESID 145 (T): CA 58.494 58.494 63.259 -4.765 RESID 145 (T): CB 67.100 67.100 68.451 -1.351 RESID 145 (T): H 7.369 7.369 7.622 -0.253 RESID 146 (T): N 108.100 108.100 113.325 -5.225 RESID 146 (T): HA 4.230 4.230 4.339 -0.109 RESID 146 (T): C 181.578 181.578 173.316 8.262 RESID 146 (T): CA 56.287 56.287 60.628 -4.341 RESID 146 (T): CB 70.627 70.627 72.040 -1.413 RESID 146 (T): H 7.085 7.085 6.891 0.194 RESID 147 (A): N 123.948 123.948 124.786 -0.838 RESID 147 (A): HA 3.140 3.140 3.927 -0.787 RESID 147 (A): C 176.068 176.068 178.694 -2.626 RESID 147 (A): CA 52.485 52.485 55.355 -2.870 RESID 147 (A): CB 16.219 16.219 18.618 -2.399 RESID 147 (A): H 8.020 8.020 8.769 -0.749 RESID 148 (D): N 114.252 114.252 120.010 -5.758 RESID 148 (D): HA 4.180 4.180 4.310 -0.130 RESID 148 (D): C 175.290 175.290 178.310 -3.020 RESID 148 (D): CA 54.744 54.744 57.019 -2.275 RESID 148 (D): CB 37.228 37.228 39.769 -2.541 RESID 148 (D): H 8.070 8.070 8.563 -0.493 RESID 149 (G): N 110.182 110.182 107.275 2.907 RESID 149 (G): C 180.321 180.321 176.297 4.024 RESID 149 (G): CA 44.367 44.367 46.950 -2.583 RESID 149 (G): H 7.936 7.936 8.534 -0.598 RESID 150 (I): N 119.979 119.979 123.225 -3.246 RESID 150 (I): HA 3.780 3.780 3.644 0.136 RESID 150 (I): C 176.836 176.836 177.729 -0.893 RESID 150 (I): CA 58.920 58.920 64.689 -5.769 RESID 150 (I): CB 32.040 32.040 38.036 -5.996 RESID 150 (I): H 7.529 7.529 7.620 -0.091 RESID 151 (I): N 120.175 120.175 119.248 0.927 RESID 151 (I): HA 3.350 3.350 3.560 -0.210 RESID 151 (I): C 177.776 177.776 177.930 -0.154 RESID 151 (I): CA 64.124 64.124 65.154 -1.030 RESID 151 (I): CB 35.434 35.434 37.360 -1.926 RESID 151 (I): H 8.388 8.388 8.177 0.211 RESID 152 (A): N 122.124 122.124 121.346 0.778 RESID 152 (A): HA 4.150 4.150 4.150 0.000 RESID 152 (A): C 173.220 173.220 179.730 -6.510 RESID 152 (A): CA 52.479 52.479 54.830 -2.351 RESID 152 (A): CB 15.454 15.454 18.341 -2.887 RESID 152 (A): H 7.666 7.666 7.395 0.271 RESID 153 (I): N 123.049 123.049 120.338 2.711 RESID 153 (I): HA 3.570 3.570 3.629 -0.059 RESID 153 (I): C 176.921 176.921 177.383 -0.462 RESID 153 (I): CA 63.000 63.000 64.558 -1.558 RESID 153 (I): CB 36.671 36.671 37.587 -0.916 RESID 153 (I): H 8.524 8.524 7.639 0.885 RESID 154 (A): N 122.316 122.316 121.169 1.147 RESID 154 (A): HA 3.960 3.960 4.026 -0.066 RESID 154 (A): C 174.762 174.762 179.632 -4.870 RESID 154 (A): CA 52.620 52.620 54.835 -2.215 RESID 154 (A): CB 15.343 15.343 18.360 -3.017 RESID 154 (A): H 8.808 8.808 7.686 1.122 RESID 155 (Q): N 118.505 118.505 118.393 0.112 RESID 155 (Q): HA 3.770 3.770 4.053 -0.282 RESID 155 (Q): C 177.295 177.295 178.240 -0.945 RESID 155 (Q): CA 55.231 55.231 58.183 -2.952 RESID 155 (Q): CB 25.730 25.730 28.165 -2.435 RESID 155 (Q): H 8.826 8.826 8.429 0.397 RESID 156 (A): N 122.536 122.536 122.833 -0.297 RESID 156 (A): HA 4.140 4.140 4.040 0.100 RESID 156 (A): CA 52.492 52.492 55.063 -2.571 RESID 156 (A): CB 15.608 15.608 18.222 -2.614 RESID 156 (A): H 7.775 7.775 7.528 0.247 RESID 157 (M): HA 4.010 4.010 4.085 -0.075 RESID 157 (M): C 175.902 175.902 178.154 -2.252 RESID 157 (M): CA 53.800 53.800 59.319 -5.519 RESID 157 (M): CB 29.500 29.500 32.472 -2.972 RESID 158 (E): N 121.905 121.905 120.868 1.037 RESID 158 (E): HA 3.770 3.770 4.024 -0.254 RESID 158 (E): C 176.915 176.915 179.152 -2.237 RESID 158 (E): CA 57.300 57.300 59.861 -2.561 RESID 158 (E): CB 27.505 27.505 29.335 -1.830 RESID 158 (E): H 8.304 8.304 7.815 0.489 RESID 159 (D): N 119.617 119.617 119.034 0.583 RESID 159 (D): HA 4.370 4.370 4.461 -0.091 RESID 159 (D): C 175.692 175.692 178.746 -3.054 RESID 159 (D): CA 54.955 54.955 56.776 -1.821 RESID 159 (D): CB 37.265 37.265 40.341 -3.076 RESID 159 (D): H 8.990 8.990 8.345 0.645 RESID 160 (K): N 120.615 120.615 120.138 0.477 RESID 160 (K): HA 4.290 4.290 4.179 0.111 RESID 160 (K): C 176.492 176.492 178.950 -2.458 RESID 160 (K): CA 56.371 56.371 58.518 -2.147 RESID 160 (K): CB 28.307 28.307 32.419 -4.112 RESID 160 (K): H 7.345 7.345 7.375 -0.030 RESID 161 (L): N 118.928 118.928 118.879 0.049 RESID 161 (L): HA 3.840 3.840 4.035 -0.195 RESID 161 (L): C 175.923 175.923 178.757 -2.834 RESID 161 (L): CA 56.065 56.065 58.103 -2.038 RESID 161 (L): CB 38.400 38.400 41.354 -2.954 RESID 161 (L): H 8.501 8.501 8.285 0.216 RESID 162 (N): N 117.228 117.228 116.670 0.558 RESID 162 (N): HA 4.450 4.450 4.428 0.022 RESID 162 (N): C 176.515 176.515 176.809 -0.294 RESID 162 (N): CA 53.564 53.564 55.922 -2.358 RESID 162 (N): CB 35.476 35.476 38.340 -2.864 RESID 162 (N): H 8.978 8.978 7.842 1.136 RESID 163 (N): N 120.878 120.878 118.559 2.319 RESID 163 (N): HA 4.470 4.470 4.516 -0.046 RESID 163 (N): C 176.445 176.445 177.473 -1.028 RESID 163 (N): CA 54.419 54.419 56.239 -1.820 RESID 163 (N): CB 35.997 35.997 38.837 -2.840 RESID 163 (N): H 7.976 7.976 7.656 0.320 RESID 164 (V): N 120.282 120.282 116.181 4.101 RESID 164 (V): HA 3.770 3.770 3.853 -0.083 RESID 164 (V): C 175.625 175.625 177.403 -1.778 RESID 164 (V): CA 64.126 64.126 65.478 -1.353 RESID 164 (V): CB 29.011 29.011 31.623 -2.612 RESID 164 (V): H 8.476 8.476 7.828 0.648 RESID 165 (N): N 120.633 120.633 119.168 1.465 RESID 165 (N): HA 4.410 4.410 4.462 -0.052 RESID 165 (N): C 175.445 175.445 177.313 -1.868 RESID 165 (N): CA 53.871 53.871 56.907 -3.036 RESID 165 (N): CB 36.621 36.621 38.440 -1.819 RESID 165 (N): H 9.031 9.031 8.182 0.849 RESID 166 (K): N 122.353 122.353 121.197 1.156 RESID 166 (K): HA 4.140 4.140 4.018 0.122 RESID 166 (K): C 176.115 176.115 178.798 -2.683 RESID 166 (K): CA 57.661 57.661 60.178 -2.517 RESID 166 (K): CB 29.407 29.407 32.442 -3.035 RESID 166 (K): H 8.136 8.136 7.581 0.555 RESID 167 (K): N 118.365 118.365 119.250 -0.885 RESID 167 (K): HA 4.170 4.170 3.970 0.200 RESID 167 (K): C 174.344 174.344 179.901 -5.557 RESID 167 (K): CA 57.077 57.077 59.306 -2.229 RESID 167 (K): CB 29.278 29.278 31.753 -2.475 RESID 167 (K): H 7.486 7.486 7.770 -0.284 RESID 168 (Q): N 117.217 117.217 118.868 -1.651 RESID 168 (Q): HA 4.160 4.160 4.090 0.070 RESID 168 (Q): C 176.260 176.260 178.730 -2.470 RESID 168 (Q): CA 54.919 54.919 58.708 -3.789 RESID 168 (Q): CB 25.449 25.449 28.612 -3.163 RESID 168 (Q): H 8.440 8.440 8.063 0.377 RESID 169 (H): N 116.407 116.407 118.752 -2.345 RESID 169 (H): HA 4.030 4.030 4.295 -0.265 RESID 169 (H): C 176.684 176.684 177.844 -1.160 RESID 169 (H): CA 58.980 58.980 59.741 -0.761 RESID 169 (H): CB 25.148 25.148 29.539 -4.391 RESID 169 (H): H 8.202 8.202 8.240 -0.038 RESID 170 (D): N 122.480 122.480 119.840 2.640 RESID 170 (D): HA 4.370 4.370 4.369 0.001 RESID 170 (D): C 176.647 176.647 178.023 -1.376 RESID 170 (D): CA 54.960 54.960 57.523 -2.563 RESID 170 (D): CB 37.160 37.160 41.097 -3.937 RESID 170 (D): H 8.700 8.700 8.758 -0.058 RESID 171 (A): N 122.452 122.452 122.190 0.262 RESID 171 (A): HA 4.150 4.150 4.123 0.027 RESID 171 (A): CA 52.492 52.492 54.718 -2.226 RESID 171 (A): CB 15.608 15.608 18.492 -2.884 RESID 171 (A): H 7.770 7.770 7.434 0.336 RESID 172 (L): N 120.500 120.500 118.837 1.663 RESID 172 (L): HA 3.950 3.950 4.024 -0.074 RESID 172 (L): C 176.027 176.027 178.260 -2.233 RESID 172 (L): CA 55.152 55.152 57.578 -2.426 RESID 172 (L): CB 39.800 39.800 41.934 -2.134 RESID 172 (L): H 8.000 8.000 7.554 0.446 RESID 173 (K): N 119.755 119.755 115.529 4.226 RESID 173 (K): HA 4.000 4.000 4.216 -0.216 RESID 173 (K): C 176.120 176.120 178.976 -2.856 RESID 173 (K): CA 56.522 56.522 58.093 -1.571 RESID 173 (K): CB 29.453 29.453 32.210 -2.757 RESID 173 (K): H 7.858 7.858 8.133 -0.275 RESID 174 (N): N 116.584 116.584 119.191 -2.607 RESID 174 (N): HA 4.520 4.520 4.678 -0.158 RESID 174 (N): C 177.958 177.958 176.779 1.179 RESID 174 (N): CA 52.513 52.513 54.209 -1.696 RESID 174 (N): CB 36.029 36.029 38.771 -2.742 RESID 174 (N): H 7.715 7.715 7.662 0.053 RESID 175 (L): N 120.378 120.378 119.743 0.635 RESID 175 (L): HA 4.120 4.120 4.070 0.050 RESID 175 (L): C 175.981 175.981 177.350 -1.369 RESID 175 (L): CA 54.834 54.834 56.753 -1.919 RESID 175 (L): CB 39.540 39.540 41.818 -2.278 RESID 175 (L): H 7.614 7.614 7.943 -0.329 RESID 176 (K): N 119.162 119.162 119.147 0.015 RESID 176 (K): HA 4.140 4.140 4.134 0.006 RESID 176 (K): C 176.663 176.663 179.013 -2.350 RESID 176 (K): CA 54.905 54.905 59.023 -4.118 RESID 176 (K): CB 29.677 29.677 32.440 -2.763 RESID 176 (K): H 7.878 7.878 7.551 0.327 RESID 177 (E): N 119.896 119.896 119.053 0.843 RESID 177 (E): HA 4.160 4.160 4.141 0.019 RESID 177 (E): C 177.300 177.300 178.402 -1.102 RESID 177 (E): CA 54.890 54.890 58.628 -3.738 RESID 177 (E): CB 27.078 27.078 29.761 -2.683 RESID 177 (E): H 8.007 8.007 7.865 0.142 RESID 178 (K): N 120.878 120.878 116.634 4.244 RESID 178 (K): HA 4.200 4.200 4.142 0.058 RESID 178 (K): C 177.747 177.747 175.380 2.367 RESID 178 (K): CA 54.419 54.419 56.769 -2.350 RESID 178 (K): CB 30.018 30.018 32.804 -2.786 RESID 178 (K): H 7.979 7.979 7.479 0.500 RESID 179 (A): N 123.591 123.591 120.085 3.506 RESID 179 (A): HA 4.250 4.250 4.468 -0.218 RESID 179 (A): C 176.648 176.648 174.659 1.989 RESID 179 (A): CA 50.134 50.134 52.080 -1.946 RESID 179 (A): CB 16.246 16.246 20.224 -3.978 RESID 179 (A): H 7.959 7.959 7.157 0.802 RESID 180 (K): N 120.035 120.035 122.933 -2.898 RESID 180 (K): HA 4.290 4.290 4.682 -0.392 RESID 180 (K): C 177.694 177.694 177.122 0.572 RESID 180 (K): CA 54.084 54.084 55.163 -1.079 RESID 180 (K): CB 30.204 30.204 33.470 -3.266 RESID 180 (K): H 8.053 8.053 7.974 0.079 RESID 181 (T): N 114.465 114.465 115.936 -1.471 RESID 181 (T): HA 4.290 4.290 4.379 -0.089 RESID 181 (T): C 180.484 180.484 175.198 5.286 RESID 181 (T): CA 59.000 59.000 62.485 -3.485 RESID 181 (T): CB 67.134 67.134 68.382 -1.248 RESID 181 (T): H 7.963 7.963 8.738 -0.775 RESID 182 (A): N 126.390 126.390 123.524 2.866 RESID 182 (A): HA 4.380 4.380 4.319 0.061 RESID 182 (A): C 176.914 176.914 177.491 -0.577 RESID 182 (A): CA 49.928 49.928 53.065 -3.137 RESID 182 (A): CB 16.704 16.704 18.989 -2.285 RESID 182 (A): H 8.214 8.214 8.104 0.110 RESID 183 (T): N 113.501 113.501 113.997 -0.496 RESID 183 (T): HA 4.410 4.410 4.608 -0.198 RESID 183 (T): C 179.980 179.980 174.642 5.338 RESID 183 (T): CA 58.977 58.977 61.354 -2.377 RESID 183 (T): CB 67.096 67.096 71.119 -4.023 RESID 183 (T): H 8.130 8.130 7.523 0.607 RESID 184 (T): N 116.540 116.540 116.900 -0.360 RESID 184 (T): HA 4.430 4.430 4.210 0.221 RESID 184 (T): C 180.724 180.724 174.882 5.842 RESID 184 (T): CA 58.970 58.970 63.549 -4.579 RESID 184 (T): CB 67.166 67.166 69.053 -1.887 RESID 184 (T): H 8.135 8.135 8.444 -0.309 N HA C CA CB H RESID 24 (T): -2.135 0.250 4.534 -3.773 -0.021 0.277 RESID 25 (G): -0.999 ----- 4.946 -1.117 ----- 0.236 RESID 26 (E): 3.907 -0.045 -0.007 -2.118 -2.975 0.279 RESID 27 (T): 4.184 -0.454 2.829 0.365 -2.295 0.169 RESID 28 (K): -1.302 -0.505 -0.524 -1.490 -2.216 -0.963 RESID 29 (I): 0.734 -0.336 -1.332 1.414 -1.286 -0.014 RESID 30 (R): -1.155 -0.146 -3.165 1.005 -1.421 0.404 RESID 31 (L): -5.652 0.223 -0.842 -4.703 -1.366 0.375 RESID 32 (E): ----- ----- 1.585 -2.996 -2.746 ----- RESID 33 (S): 4.396 0.241 ----- -3.820 -1.716 0.603 RESID 34 (S): 3.347 ----- ----- -2.660 -2.944 -0.010 RESID 35 (A): ----- -0.571 -4.272 -2.619 -2.576 ----- RESID 36 (Q): 2.039 -0.429 -0.853 -2.861 -3.461 -0.173 RESID 37 (E): -2.171 -0.034 -4.139 -1.360 -2.686 0.109 RESID 38 (I): 0.782 -0.351 0.231 -1.204 -1.638 -0.762 RESID 39 (K): -1.529 -0.216 -2.795 -2.218 -2.664 -0.588 RESID 40 (D): 0.932 -0.165 -2.102 -1.241 -3.453 1.028 RESID 41 (E): 2.609 ----- ----- -3.315 -2.514 0.596 RESID 42 (I): ----- -0.148 0.031 -1.544 -3.772 0.612 RESID 43 (N): 0.623 -0.114 2.242 -4.406 -2.549 0.068 RESID 44 (K): 1.013 0.017 -0.186 -1.926 -2.127 0.652 RESID 45 (I): 6.884 -0.109 -0.322 -0.277 -2.172 0.166 RESID 46 (K): -0.734 -0.257 -3.616 -0.609 -2.592 1.079 RESID 47 (A): 0.114 0.190 -5.832 -2.444 -2.657 -0.101 RESID 48 (N): 3.162 0.145 0.502 -2.758 -3.483 0.541 RESID 49 (A): 2.265 -0.140 -3.575 -1.280 -4.423 1.728 RESID 50 (K): -1.229 0.177 -3.909 -2.119 -2.144 -0.349 RESID 51 (K): 3.346 -0.199 -1.829 -0.590 -2.726 -0.037 RESID 52 (E): -1.102 0.091 1.129 -3.097 -2.164 0.238 RESID 53 (G): 0.092 ----- 5.365 -2.438 ----- 0.086 RESID 54 (V): 1.346 0.062 3.767 -3.791 -1.099 0.603 RESID 55 (K): 4.086 0.461 -0.872 -2.642 -2.605 0.338 RESID 56 (F): -1.155 -0.033 -1.154 -1.861 -1.611 0.986 RESID 57 (E): -1.055 0.056 -0.615 -2.966 -2.750 0.339 RESID 58 (A): 0.041 -0.170 -3.256 -1.883 -2.210 0.385 RESID 59 (F): -3.719 -0.314 2.490 -2.623 -3.312 -0.783 RESID 60 (T): -4.738 0.004 3.707 -5.815 -2.822 -0.253 RESID 61 (N): -0.256 0.257 1.783 -5.244 -2.068 -0.529 RESID 62 (T): -1.756 0.317 4.355 -6.605 -1.555 -0.469 RESID 63 (Q): 2.729 0.501 1.144 -5.130 -1.253 0.610 RESID 64 (T): 0.979 -0.135 3.547 -5.222 -2.576 0.535 RESID 65 (G): 2.233 ----- 4.493 -3.474 ----- 0.650 RESID 66 (S): -2.292 0.223 4.195 -4.364 -1.294 -0.372 RESID 67 (K): 2.886 0.200 -0.318 -4.808 -2.246 0.841 RESID 68 (I): 2.839 0.028 2.035 -3.186 -2.884 -0.068 RESID 69 (S): 1.149 0.093 5.692 -3.876 -2.015 0.613 RESID 70 (E): -1.763 0.121 ----- -4.366 -2.479 -0.360 RESID 71 (K): -0.740 ----- ----- ----- ----- 0.405 RESID 72 (P): ----- -0.428 -1.363 -1.295 -3.019 ----- RESID 73 (E): -0.427 -0.362 -0.744 -1.347 -2.029 -0.081 RESID 74 (F): -2.461 -0.277 0.653 -1.819 -2.275 0.134 RESID 75 (I): -0.422 0.228 -0.129 -3.109 -2.142 -0.336 RESID 76 (L): -1.429 0.208 -3.285 -2.240 -0.693 0.097 RESID 77 (K): -5.117 0.303 -0.860 -5.396 -2.280 -0.138 RESID 78 (A): 5.484 -0.207 -1.360 -1.750 -2.807 0.472 RESID 79 (K): -0.648 -0.089 ----- -7.358 2.654 0.858 RESID 80 (I): 0.601 -0.433 -0.690 -1.502 -1.915 -0.587 RESID 81 (K): 1.344 -0.116 -2.870 -2.201 -2.640 -0.367 RESID 82 (A): -1.006 -0.414 -3.927 -1.630 -3.007 1.034 RESID 83 (I): -2.380 -0.205 ----- -1.686 -2.698 0.909 RESID 84 (Q): 0.858 -0.044 -3.041 -1.887 -2.848 0.213 RESID 85 (V): -1.729 -0.104 -2.307 -1.247 -2.734 0.323 RESID 86 (A): 1.288 0.049 -4.574 -2.981 -1.768 -0.079 RESID 87 (E): 0.178 0.027 -2.885 -2.236 -4.016 1.240 RESID 88 (R): -0.706 -0.141 -2.597 0.197 -2.018 -0.916 RESID 89 (F): 1.428 0.108 1.638 -4.068 -2.649 -1.206 RESID 90 (V): 4.086 -0.529 1.548 -2.032 -2.501 0.105 RESID 91 (K): -0.862 -0.311 -2.193 -1.604 -2.138 0.336 RESID 92 (A): -0.081 -0.194 -4.285 -1.592 -3.464 -0.453 RESID 93 (I): -0.974 -0.410 -0.800 -4.512 -5.877 -0.126 RESID 94 (K): -3.002 -0.274 ----- -1.486 -2.423 0.123 RESID 95 (E): -0.228 -0.296 -4.767 -2.356 -1.508 0.539 RESID 96 (E): -1.535 0.061 -3.450 -3.483 -3.718 0.494 RESID 97 (A): -0.696 -0.220 -4.219 -1.217 -2.953 0.737 RESID 98 (E): -1.962 -0.155 -3.549 -2.291 -3.082 -0.273 RESID 99 (K): 1.065 -0.194 -2.071 -0.585 -2.801 0.073 RESID 100 (L): -0.627 0.125 -1.152 -2.106 -1.712 -0.830 RESID 101 (K): 5.046 0.006 -0.718 -0.788 -2.376 0.009 RESID 102 (K): 6.971 -0.051 1.137 -1.032 -3.489 0.703 RESID 103 (S): -5.930 -0.093 5.148 -2.034 -0.214 -0.093 RESID 104 (G): 2.177 ----- 8.188 -2.033 ----- 0.876 RESID 105 (S): 0.981 0.574 4.647 -4.144 -0.642 -0.223 RESID 106 (S): -0.984 0.216 1.688 -2.535 -2.478 -0.084 RESID 107 (G): -0.625 ----- 2.570 -2.750 ----- 0.494 RESID 108 (A): -0.719 -0.267 -2.642 -2.872 -2.875 -0.284 RESID 109 (F): -1.189 0.208 -0.971 -1.863 -4.012 -1.101 RESID 110 (S): 0.192 0.278 1.919 -2.454 -3.030 0.571 RESID 111 (A): -2.043 0.271 -6.413 -2.571 -2.501 0.003 RESID 112 (M): 0.736 -0.212 ----- -0.469 -2.505 0.146 RESID 113 (Y): ----- 0.283 ----- -1.009 -2.392 ----- RESID 114 (D): -0.265 0.032 ----- -2.457 -3.557 0.007 RESID 115 (L): -0.641 0.206 -2.209 -2.061 -1.637 0.214 RESID 116 (M): 1.736 0.112 ----- 0.363 -0.484 -0.025 RESID 117 (I): 6.296 -0.352 -2.165 -3.214 -5.845 1.017 RESID 118 (D): 1.005 -0.111 -2.387 -1.569 -2.109 0.638 RESID 119 (V): -8.764 -0.404 1.817 -2.518 -3.743 -0.427 RESID 120 (S): 0.791 -0.274 3.546 -0.447 -1.386 -0.455 RESID 121 (K): -3.663 -0.048 ----- -1.761 -4.104 -0.556 RESID 122 (P): ----- 0.186 -1.945 -2.411 -4.104 ----- RESID 123 (L): -5.892 -0.048 -1.864 -2.895 -3.895 -1.150 RESID 124 (E): 1.207 0.275 -5.402 -1.856 -2.086 -0.031 RESID 125 (E): 2.263 -0.031 0.034 -1.637 -2.434 -0.559 RESID 126 (I): -9.317 -0.046 5.804 -3.537 -3.941 -0.948 RESID 127 (G): -5.500 ----- 5.123 -2.587 ----- -0.593 RESID 128 (I): 4.657 -0.064 4.876 -3.675 -8.567 -0.033 RESID 129 (Q): 3.382 -0.065 1.913 -2.145 -0.556 -1.323 RESID 130 (K): -3.708 -0.028 -1.161 -3.648 -5.528 1.307 RESID 131 (M): 1.618 0.155 -1.722 -2.183 -2.766 -0.450 RESID 132 (T): 6.594 0.005 1.102 0.945 -3.610 1.810 RESID 133 (G): 0.185 ----- 3.268 -1.844 ----- 0.176 RESID 134 (T): 1.842 ----- 1.845 -1.016 -2.104 0.445 RESID 135 (V): 1.315 -0.131 -0.073 -1.844 -1.994 0.175 RESID 136 (K): -1.522 0.218 -5.452 -1.859 -2.140 0.777 RESID 137 (E): 0.055 -0.163 -4.197 -2.088 -2.919 0.908 RESID 138 (A): 1.049 0.028 -3.328 -2.078 -2.340 -0.713 RESID 139 (A): 1.597 -0.381 -2.775 -2.897 -2.608 0.413 RESID 140 (Q): -1.720 -0.234 -0.195 -2.962 -3.243 -0.782 RESID 141 (K): 0.095 -0.234 0.005 -1.736 -3.500 -0.534 RESID 142 (T): -9.060 -0.178 ----- -7.127 -1.266 -0.197 RESID 143 (P): ----- -0.015 0.283 -2.284 -2.305 ----- RESID 144 (A): 1.329 -0.044 2.173 -2.449 -2.593 0.287 RESID 145 (T): -5.475 0.485 6.174 -4.765 -1.351 -0.253 RESID 146 (T): -5.225 -0.109 8.262 -4.341 -1.413 0.194 RESID 147 (A): -0.838 -0.787 -2.626 -2.870 -2.399 -0.749 RESID 148 (D): -5.758 -0.130 -3.020 -2.275 -2.541 -0.493 RESID 149 (G): 2.907 ----- 4.024 -2.583 ----- -0.598 RESID 150 (I): -3.246 0.136 -0.893 -5.769 -5.996 -0.091 RESID 151 (I): 0.927 -0.210 -0.154 -1.030 -1.926 0.211 RESID 152 (A): 0.778 0.000 -6.510 -2.351 -2.887 0.271 RESID 153 (I): 2.711 -0.059 -0.462 -1.558 -0.916 0.885 RESID 154 (A): 1.147 -0.066 -4.870 -2.215 -3.017 1.122 RESID 155 (Q): 0.112 -0.282 -0.945 -2.952 -2.435 0.397 RESID 156 (A): -0.297 0.100 ----- -2.571 -2.614 0.247 RESID 157 (M): ----- -0.075 -2.252 -5.519 -2.972 ----- RESID 158 (E): 1.037 -0.254 -2.237 -2.561 -1.830 0.489 RESID 159 (D): 0.583 -0.091 -3.054 -1.821 -3.076 0.645 RESID 160 (K): 0.477 0.111 -2.458 -2.147 -4.112 -0.030 RESID 161 (L): 0.049 -0.195 -2.834 -2.038 -2.954 0.216 RESID 162 (N): 0.558 0.022 -0.294 -2.358 -2.864 1.136 RESID 163 (N): 2.319 -0.046 -1.028 -1.820 -2.840 0.320 RESID 164 (V): 4.101 -0.083 -1.778 -1.353 -2.612 0.648 RESID 165 (N): 1.465 -0.052 -1.868 -3.036 -1.819 0.849 RESID 166 (K): 1.156 0.122 -2.683 -2.517 -3.035 0.555 RESID 167 (K): -0.885 0.200 -5.557 -2.229 -2.475 -0.284 RESID 168 (Q): -1.651 0.070 -2.470 -3.789 -3.163 0.377 RESID 169 (H): -2.345 -0.265 -1.160 -0.761 -4.391 -0.038 RESID 170 (D): 2.640 0.001 -1.376 -2.563 -3.937 -0.058 RESID 171 (A): 0.262 0.027 ----- -2.226 -2.884 0.336 RESID 172 (L): 1.663 -0.074 -2.233 -2.426 -2.134 0.446 RESID 173 (K): 4.226 -0.216 -2.856 -1.571 -2.757 -0.275 RESID 174 (N): -2.607 -0.158 1.179 -1.696 -2.742 0.053 RESID 175 (L): 0.635 0.050 -1.369 -1.919 -2.278 -0.329 RESID 176 (K): 0.015 0.006 -2.350 -4.118 -2.763 0.327 RESID 177 (E): 0.843 0.019 -1.102 -3.738 -2.683 0.142 RESID 178 (K): 4.244 0.058 2.367 -2.350 -2.786 0.500 RESID 179 (A): 3.506 -0.218 1.989 -1.946 -3.978 0.802 RESID 180 (K): -2.898 -0.392 0.572 -1.079 -3.266 0.079 RESID 181 (T): -1.471 -0.089 5.286 -3.485 -1.248 -0.775 RESID 182 (A): 2.866 0.061 -0.577 -3.137 -2.285 0.110 RESID 183 (T): -0.496 -0.198 5.338 -2.377 -4.023 0.607 RESID 184 (T): -0.360 0.221 5.842 -4.579 -1.887 -0.309 DATA CS_STAT_INFO N RMS: 2.872 ppm Count: 154 Average Difference: -0.077 +/- 2.880 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 165 Average Difference: 0.044 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 3.122 ppm Count: 146 Average Difference: 0.318 +/- 3.116 ppm DATA CS_STAT_INFO CA RMS: 2.860 ppm Count: 161 Average Difference: 2.474 +/- 1.438 ppm DATA CS_STAT_INFO CB RMS: 2.854 ppm Count: 153 Average Difference: 2.600 +/- 1.181 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 155 Average Difference: -0.133 +/- 0.576 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 23 (L): N 121.401 121.401 123.618 -2.217 RESID 23 (L): HA 4.450 4.450 4.427 0.023 RESID 23 (L): C 178.301 178.301 177.016 1.285 RESID 23 (L): CA 51.907 51.907 54.582 -2.675 RESID 23 (L): CB 40.685 40.685 42.590 -1.905 RESID 23 (L): H 8.862 8.862 8.189 0.673 RESID 24 (T): N 112.555 112.555 115.677 -3.122 RESID 24 (T): HA 4.630 4.630 4.427 0.203 RESID 24 (T): C 179.427 179.427 175.293 4.134 RESID 24 (T): CA 57.666 57.666 61.666 -4.000 RESID 24 (T): CB 69.910 69.910 70.561 -0.651 RESID 24 (T): H 8.662 8.662 8.110 0.552 RESID 25 (G): N 108.584 108.584 111.917 -3.333 RESID 25 (G): C 179.516 179.516 174.087 5.429 RESID 25 (G): CA 43.900 43.900 45.381 -1.481 RESID 25 (G): H 8.537 8.537 8.505 0.032 RESID 26 (E): N 124.433 124.433 118.339 6.094 RESID 26 (E): HA 3.980 3.980 4.330 -0.350 RESID 26 (E): C 176.555 176.555 178.016 -1.461 RESID 26 (E): CA 56.430 56.430 57.951 -1.521 RESID 26 (E): CB 26.200 26.200 29.558 -3.358 RESID 26 (E): H 8.893 8.893 8.467 0.426 RESID 27 (T): N 117.620 117.620 114.257 3.363 RESID 27 (T): HA 3.690 3.690 4.065 -0.375 RESID 27 (T): C 179.362 179.362 175.685 3.677 RESID 27 (T): CA 64.603 64.603 65.469 -0.866 RESID 27 (T): CB 66.507 66.507 68.625 -2.118 RESID 27 (T): H 7.981 7.981 7.969 0.012 RESID 28 (K): N 120.081 120.081 119.860 0.221 RESID 28 (K): HA 3.580 3.580 4.165 -0.585 RESID 28 (K): C 177.885 177.885 178.345 -0.460 RESID 28 (K): CA 57.601 57.601 59.029 -1.428 RESID 28 (K): CB 29.957 29.957 31.786 -1.829 RESID 28 (K): H 6.871 6.871 8.495 -1.624 RESID 29 (I): N 116.356 116.356 117.936 -1.580 RESID 29 (I): HA 3.780 3.780 4.072 -0.292 RESID 29 (I): C 175.116 175.116 177.204 -2.088 RESID 29 (I): CA 61.465 61.465 62.404 -0.939 RESID 29 (I): CB 35.500 35.500 37.550 -2.050 RESID 29 (I): H 7.263 7.263 7.512 -0.249 RESID 30 (R): N 120.569 120.569 119.257 1.312 RESID 30 (R): HA 4.020 4.020 4.333 -0.313 RESID 30 (R): C 174.544 174.544 178.175 -3.631 RESID 30 (R): CA 57.609 57.609 55.870 1.739 RESID 30 (R): CB 27.900 27.900 28.941 -1.041 RESID 30 (R): H 8.575 8.575 8.006 0.569 RESID 31 (L): N 115.286 115.286 121.003 -5.717 RESID 31 (L): HA 4.300 4.300 4.142 0.158 RESID 31 (L): C 177.233 177.233 177.828 -0.595 RESID 31 (L): CA 52.777 52.777 57.565 -4.788 RESID 31 (L): CB 39.799 39.799 42.224 -2.425 RESID 31 (L): H 8.216 8.216 7.354 0.862 RESID 32 (E): C 178.077 178.077 177.187 0.890 RESID 32 (E): CA 53.900 53.900 57.802 -3.902 RESID 32 (E): CB 27.300 27.300 28.901 -1.601 RESID 33 (S): N 116.557 116.557 115.660 0.897 RESID 33 (S): HA 4.400 4.400 4.282 0.118 RESID 33 (S): CA 55.811 55.811 60.832 -5.021 RESID 33 (S): CB 61.214 61.214 63.771 -2.557 RESID 33 (S): H 8.248 8.248 7.930 0.318 RESID 34 (S): N 118.100 118.100 111.690 6.410 RESID 34 (S): CA 56.100 56.100 58.200 -2.100 RESID 34 (S): CB 61.200 61.200 63.795 -2.595 RESID 34 (S): H 8.310 8.310 7.821 0.489 RESID 35 (A): HA 3.530 3.530 4.519 -0.989 RESID 35 (A): C 175.310 175.310 178.033 -2.723 RESID 35 (A): CA 52.418 52.418 53.206 -0.788 RESID 35 (A): CB 15.710 15.710 18.424 -2.714 RESID 36 (Q): N 118.274 118.274 117.615 0.659 RESID 36 (Q): HA 3.670 3.670 4.042 -0.372 RESID 36 (Q): C 177.033 177.033 177.574 -0.541 RESID 36 (Q): CA 55.286 55.286 58.052 -2.766 RESID 36 (Q): CB 24.995 24.995 28.378 -3.383 RESID 36 (Q): H 8.008 8.008 7.834 0.174 RESID 37 (E): N 118.330 118.330 120.949 -2.619 RESID 37 (E): HA 4.110 4.110 4.023 0.087 RESID 37 (E): C 174.792 174.792 179.002 -4.210 RESID 37 (E): CA 57.310 57.310 59.070 -1.760 RESID 37 (E): CB 26.750 26.750 29.644 -2.894 RESID 37 (E): H 7.950 7.950 7.501 0.449 RESID 38 (I): N 117.793 117.793 115.991 1.802 RESID 38 (I): HA 3.520 3.520 3.787 -0.267 RESID 38 (I): C 177.814 177.814 177.485 0.329 RESID 38 (I): CA 62.950 62.950 64.268 -1.318 RESID 38 (I): CB 35.431 35.431 37.492 -2.061 RESID 38 (I): H 7.183 7.183 8.277 -1.094 RESID 39 (K): N 118.913 118.913 120.745 -1.832 RESID 39 (K): HA 3.690 3.690 3.867 -0.177 RESID 39 (K): C 175.474 175.474 178.217 -2.743 RESID 39 (K): CA 57.840 57.840 60.149 -2.309 RESID 39 (K): CB 29.360 29.360 31.986 -2.626 RESID 39 (K): H 6.984 6.984 7.380 -0.396 RESID 40 (D): N 119.237 119.237 118.216 1.021 RESID 40 (D): HA 4.360 4.360 4.485 -0.125 RESID 40 (D): C 175.490 175.490 177.985 -2.495 RESID 40 (D): CA 54.637 54.637 56.787 -2.150 RESID 40 (D): CB 37.301 37.301 41.043 -3.742 RESID 40 (D): H 9.078 9.078 8.042 1.036 RESID 41 (E): N 122.263 122.263 119.102 3.161 RESID 41 (E): CA 55.929 55.929 58.856 -2.927 RESID 41 (E): CB 27.454 27.454 29.613 -2.159 RESID 41 (E): H 8.152 8.152 7.518 0.634 RESID 42 (I): HA 3.640 3.640 3.808 -0.168 RESID 42 (I): C 177.699 177.699 177.695 0.004 RESID 42 (I): CA 62.800 62.800 64.783 -1.983 RESID 42 (I): CB 33.800 33.800 37.242 -3.442 RESID 42 (I): H 8.330 8.330 7.948 0.382 RESID 43 (N): N 119.200 119.200 118.885 0.315 RESID 43 (N): HA 4.150 4.150 4.319 -0.169 RESID 43 (N): C 178.830 178.830 176.412 2.418 RESID 43 (N): CA 51.800 51.800 55.866 -4.066 RESID 43 (N): CB 35.800 35.800 38.327 -2.527 RESID 43 (N): H 8.080 8.080 7.961 0.119 RESID 44 (K): N 121.577 121.577 120.147 1.430 RESID 44 (K): HA 4.050 4.050 3.998 0.052 RESID 44 (K): C 178.187 178.187 178.611 -0.424 RESID 44 (K): CA 57.300 57.300 59.461 -2.161 RESID 44 (K): CB 30.152 30.152 32.406 -2.253 RESID 44 (K): H 7.958 7.958 7.585 0.373 RESID 45 (I): N 121.849 121.849 115.183 6.666 RESID 45 (I): HA 3.790 3.790 3.823 -0.033 RESID 45 (I): C 176.264 176.264 177.371 -1.107 RESID 45 (I): CA 63.600 63.600 64.240 -0.640 RESID 45 (I): CB 35.405 35.405 37.526 -2.121 RESID 45 (I): H 8.296 8.296 7.858 0.438 RESID 46 (K): N 119.213 119.213 120.573 -1.360 RESID 46 (K): HA 3.700 3.700 3.793 -0.093 RESID 46 (K): C 175.165 175.165 178.361 -3.196 RESID 46 (K): CA 58.100 58.100 59.312 -1.212 RESID 46 (K): CB 29.909 29.909 32.310 -2.401 RESID 46 (K): H 8.277 8.277 7.474 0.803 RESID 47 (A): N 122.073 122.073 120.503 1.570 RESID 47 (A): HA 4.140 4.140 3.998 0.142 RESID 47 (A): C 173.625 173.625 179.951 -6.326 RESID 47 (A): CA 52.459 52.459 54.742 -2.283 RESID 47 (A): CB 15.381 15.381 18.234 -2.853 RESID 47 (A): H 7.736 7.736 7.561 0.175 RESID 48 (N): N 120.090 120.090 117.635 2.455 RESID 48 (N): HA 4.550 4.550 4.343 0.206 RESID 48 (N): C 177.199 177.199 176.747 0.452 RESID 48 (N): CA 53.000 53.000 55.438 -2.438 RESID 48 (N): CB 35.100 35.100 38.133 -3.033 RESID 48 (N): H 8.828 8.828 8.283 0.545 RESID 49 (A): N 124.166 124.166 121.374 2.792 RESID 49 (A): HA 3.720 3.720 3.961 -0.241 RESID 49 (A): C 175.762 175.762 178.685 -2.923 RESID 49 (A): CA 53.178 53.178 54.389 -1.211 RESID 49 (A): CB 14.275 14.275 18.391 -4.116 RESID 49 (A): H 9.345 9.345 7.231 2.114 RESID 50 (K): N 117.253 117.253 116.401 0.852 RESID 50 (K): HA 4.110 4.110 3.279 0.831 RESID 50 (K): C 174.277 174.277 179.359 -5.082 RESID 50 (K): CA 56.616 56.616 58.220 -1.604 RESID 50 (K): CB 29.478 29.478 32.003 -2.525 RESID 50 (K): H 7.442 7.442 7.788 -0.346 RESID 51 (K): N 120.250 120.250 118.778 1.472 RESID 51 (K): HA 4.020 4.020 4.192 -0.172 RESID 51 (K): C 176.318 176.318 178.451 -2.133 RESID 51 (K): CA 56.515 56.515 57.560 -1.045 RESID 51 (K): CB 29.650 29.650 31.977 -2.326 RESID 51 (K): H 7.511 7.511 7.472 0.039 RESID 52 (E): N 115.902 115.902 117.043 -1.141 RESID 52 (E): HA 4.130 4.130 3.997 0.133 RESID 52 (E): C 178.267 178.267 177.961 0.306 RESID 52 (E): CA 53.549 53.549 57.077 -3.528 RESID 52 (E): CB 26.856 26.856 29.110 -2.254 RESID 52 (E): H 7.833 7.833 7.352 0.481 RESID 53 (G): N 108.227 108.227 107.878 0.349 RESID 53 (G): C 180.364 180.364 174.883 5.481 RESID 53 (G): CA 43.550 43.550 46.298 -2.748 RESID 53 (G): H 7.654 7.654 7.851 -0.197 RESID 54 (V): N 121.579 121.579 123.105 -1.526 RESID 54 (V): HA 4.010 4.010 3.923 0.087 RESID 54 (V): C 179.352 179.352 175.650 3.702 RESID 54 (V): CA 58.692 58.692 63.017 -4.325 RESID 54 (V): CB 31.200 31.200 32.728 -1.528 RESID 54 (V): H 8.075 8.075 7.935 0.140 RESID 55 (K): N 127.601 127.601 127.139 0.462 RESID 55 (K): HA 4.230 4.230 3.743 0.487 RESID 55 (K): C 176.994 176.994 177.642 -0.648 RESID 55 (K): CA 53.706 53.706 56.701 -2.995 RESID 55 (K): CB 29.652 29.652 31.563 -1.911 RESID 55 (K): H 8.608 8.608 8.181 0.427 RESID 56 (F): N 126.038 126.038 123.719 2.319 RESID 56 (F): HA 4.300 4.300 4.224 0.076 RESID 56 (F): C 176.657 176.657 177.610 -0.953 RESID 56 (F): CA 58.862 58.862 60.888 -2.026 RESID 56 (F): CB 35.934 35.934 37.853 -1.919 RESID 56 (F): H 8.780 8.780 7.264 1.516 RESID 57 (E): N 118.728 118.728 120.056 -1.328 RESID 57 (E): HA 4.100 4.100 4.053 0.047 RESID 57 (E): C 177.818 177.818 177.748 0.070 RESID 57 (E): CA 56.336 56.336 58.956 -2.619 RESID 57 (E): CB 26.057 26.057 28.438 -2.381 RESID 57 (E): H 9.282 9.282 8.743 0.539 RESID 58 (A): N 121.615 121.615 121.084 0.531 RESID 58 (A): HA 4.100 4.100 4.322 -0.222 RESID 58 (A): C 175.348 175.348 179.115 -3.767 RESID 58 (A): CA 51.500 51.500 53.585 -2.085 RESID 58 (A): CB 16.003 16.003 18.542 -2.539 RESID 58 (A): H 8.049 8.049 7.707 0.342 RESID 59 (F): N 115.057 115.057 118.905 -3.848 RESID 59 (F): HA 3.840 3.840 4.234 -0.394 RESID 59 (F): C 178.421 178.421 175.640 2.781 RESID 59 (F): CA 58.900 58.900 60.571 -1.671 RESID 59 (F): CB 35.837 35.837 38.982 -3.145 RESID 59 (F): H 7.967 7.967 8.772 -0.805 RESID 60 (T): N 107.477 107.477 110.758 -3.281 RESID 60 (T): HA 4.290 4.290 3.923 0.367 RESID 60 (T): C 180.143 180.143 175.941 4.202 RESID 60 (T): CA 58.951 58.951 63.580 -4.629 RESID 60 (T): CB 66.966 66.966 69.328 -2.362 RESID 60 (T): H 7.296 7.296 7.453 -0.157 RESID 61 (N): N 120.734 120.734 118.850 1.884 RESID 61 (N): HA 4.740 4.740 4.617 0.123 RESID 61 (N): C 179.104 179.104 177.344 1.760 RESID 61 (N): CA 50.836 50.836 55.207 -4.371 RESID 61 (N): CB 36.204 36.204 38.627 -2.423 RESID 61 (N): H 7.689 7.689 7.834 -0.145 RESID 62 (T): N 115.239 115.239 117.960 -2.721 RESID 62 (T): HA 4.260 4.260 3.889 0.371 RESID 62 (T): C 179.728 179.728 175.773 3.955 RESID 62 (T): CA 59.822 59.822 65.066 -5.244 RESID 62 (T): CB 66.657 66.657 68.447 -1.790 RESID 62 (T): H 8.231 8.231 8.561 -0.330 RESID 63 (Q): N 122.551 122.551 119.758 2.793 RESID 63 (Q): HA 4.370 4.370 3.860 0.510 RESID 63 (Q): C 178.467 178.467 178.153 0.314 RESID 63 (Q): CA 53.584 53.584 59.070 -5.486 RESID 63 (Q): CB 26.500 26.500 27.723 -1.223 RESID 63 (Q): H 8.358 8.358 8.203 0.155 RESID 64 (T): N 114.977 114.977 114.629 0.348 RESID 64 (T): HA 4.200 4.200 4.095 0.105 RESID 64 (T): C 179.482 179.482 176.948 2.534 RESID 64 (T): CA 59.945 59.945 65.168 -5.223 RESID 64 (T): CB 67.000 67.000 68.614 -1.614 RESID 64 (T): H 8.131 8.131 7.507 0.624 RESID 65 (G): N 111.511 111.511 109.767 1.744 RESID 65 (G): C 180.440 180.440 175.566 4.874 RESID 65 (G): CA 43.091 43.091 46.599 -3.508 RESID 65 (G): H 8.436 8.436 7.806 0.630 RESID 66 (S): N 115.487 115.487 116.676 -1.189 RESID 66 (S): HA 4.380 4.380 4.193 0.187 RESID 66 (S): C 180.102 180.102 176.830 3.272 RESID 66 (S): CA 56.000 56.000 61.201 -5.201 RESID 66 (S): CB 61.229 61.229 62.875 -1.646 RESID 66 (S): H 8.091 8.091 8.624 -0.533 RESID 67 (K): N 122.631 122.631 120.653 1.978 RESID 67 (K): HA 4.310 4.310 4.112 0.198 RESID 67 (K): C 177.846 177.846 177.792 0.054 RESID 67 (K): CA 53.702 53.702 59.031 -5.329 RESID 67 (K): CB 30.097 30.097 32.449 -2.352 RESID 67 (K): H 8.202 8.202 7.629 0.573 RESID 68 (I): N 121.396 121.396 117.329 4.067 RESID 68 (I): HA 4.080 4.080 4.054 0.026 RESID 68 (I): C 178.368 178.368 176.433 1.935 RESID 68 (I): CA 59.100 59.100 62.053 -2.953 RESID 68 (I): CB 35.828 35.828 38.695 -2.867 RESID 68 (I): H 8.052 8.052 7.468 0.584 RESID 69 (S): N 118.084 118.084 113.423 4.661 RESID 69 (S): HA 4.380 4.380 4.299 0.081 RESID 69 (S): C 180.397 180.397 174.564 5.833 RESID 69 (S): CA 56.001 56.001 60.445 -4.444 RESID 69 (S): CB 61.393 61.393 63.688 -2.295 RESID 69 (S): H 8.096 8.096 8.461 -0.365 RESID 70 (E): N 122.218 122.218 116.415 5.803 RESID 70 (E): HA 4.310 4.310 3.952 0.358 RESID 70 (E): CA 53.890 53.890 57.164 -3.274 RESID 70 (E): CB 27.454 27.454 27.846 -0.392 RESID 70 (E): H 8.228 8.228 7.883 0.345 RESID 71 (K): N 117.950 117.950 117.480 0.470 RESID 71 (K): H 8.230 8.230 8.339 -0.109 RESID 72 (P): HA 4.160 4.160 4.686 -0.526 RESID 72 (P): C 175.983 175.983 176.727 -0.744 RESID 72 (P): CA 62.156 62.156 62.788 -0.632 RESID 72 (P): CB 28.879 28.879 30.789 -1.910 RESID 73 (E): N 118.365 118.365 123.276 -4.911 RESID 73 (E): HA 3.720 3.720 3.940 -0.220 RESID 73 (E): C 177.402 177.402 177.604 -0.202 RESID 73 (E): CA 57.655 57.655 59.572 -1.917 RESID 73 (E): CB 26.304 26.304 29.323 -3.018 RESID 73 (E): H 8.874 8.874 8.151 0.723 RESID 74 (F): N 118.894 118.894 118.413 0.481 RESID 74 (F): HA 4.060 4.060 4.231 -0.171 RESID 74 (F): C 177.253 177.253 176.701 0.552 RESID 74 (F): CA 58.623 58.623 61.079 -2.456 RESID 74 (F): CB 36.337 36.337 38.830 -2.493 RESID 74 (F): H 7.649 7.649 8.253 -0.604 RESID 75 (I): N 118.476 118.476 118.815 -0.339 RESID 75 (I): HA 3.170 3.170 3.101 0.069 RESID 75 (I): C 177.522 177.522 177.563 -0.041 RESID 75 (I): CA 61.438 61.438 63.729 -2.291 RESID 75 (I): CB 35.276 35.276 37.604 -2.328 RESID 75 (I): H 7.156 7.156 7.839 -0.683 RESID 76 (L): N 118.053 118.053 117.095 0.958 RESID 76 (L): HA 4.090 4.090 4.178 -0.088 RESID 76 (L): C 175.634 175.634 178.011 -2.377 RESID 76 (L): CA 55.443 55.443 56.187 -0.744 RESID 76 (L): CB 39.885 39.885 41.548 -1.663 RESID 76 (L): H 7.665 7.665 7.487 0.178 RESID 77 (K): N 115.154 115.154 121.348 -6.194 RESID 77 (K): HA 4.200 4.200 3.844 0.356 RESID 77 (K): C 177.832 177.832 178.462 -0.630 RESID 77 (K): CA 54.500 54.500 59.999 -5.499 RESID 77 (K): CB 30.100 30.100 32.295 -2.195 RESID 77 (K): H 8.074 8.074 8.339 -0.265 RESID 78 (A): N 124.124 124.124 120.234 3.890 RESID 78 (A): HA 4.060 4.060 4.101 -0.041 RESID 78 (A): C 176.687 176.687 179.199 -2.512 RESID 78 (A): CA 52.300 52.300 55.020 -2.720 RESID 78 (A): CB 15.700 15.700 18.062 -2.362 RESID 78 (A): H 8.117 8.117 7.711 0.406 RESID 79 (K): N 117.300 117.300 119.051 -1.751 RESID 79 (K): HA 4.180 4.180 3.995 0.185 RESID 79 (K): CA 50.784 50.784 59.392 -8.608 RESID 79 (K): CB 35.983 35.983 32.488 3.495 RESID 79 (K): H 8.230 8.230 7.444 0.786 RESID 80 (I): N 117.900 117.900 114.376 3.524 RESID 80 (I): HA 3.530 3.530 3.801 -0.271 RESID 80 (I): C 176.589 176.589 178.005 -1.416 RESID 80 (I): CA 63.441 63.441 64.067 -0.626 RESID 80 (I): CB 35.732 35.732 37.684 -1.952 RESID 80 (I): H 7.930 7.930 7.907 0.023 RESID 81 (K): N 120.759 120.759 121.284 -0.525 RESID 81 (K): HA 4.100 4.100 4.008 0.092 RESID 81 (K): C 175.872 175.872 178.355 -2.483 RESID 81 (K): CA 56.558 56.558 59.269 -2.711 RESID 81 (K): CB 29.031 29.031 32.235 -3.204 RESID 81 (K): H 7.809 7.809 8.351 -0.542 RESID 82 (A): N 120.468 120.468 121.362 -0.894 RESID 82 (A): HA 3.830 3.830 4.235 -0.405 RESID 82 (A): C 175.208 175.208 179.685 -4.477 RESID 82 (A): CA 53.000 53.000 54.469 -1.469 RESID 82 (A): CB 15.707 15.707 18.396 -2.689 RESID 82 (A): H 8.176 8.176 8.133 0.043 RESID 83 (I): N 118.060 118.060 119.159 -1.099 RESID 83 (I): HA 3.420 3.420 3.742 -0.322 RESID 83 (I): CA 63.692 63.692 62.896 0.796 RESID 83 (I): CB 35.110 35.110 36.718 -1.608 RESID 83 (I): H 8.437 8.437 8.085 0.352 RESID 84 (Q): N 119.720 119.720 118.415 1.305 RESID 84 (Q): HA 4.020 4.020 4.221 -0.201 RESID 84 (Q): C 174.979 174.979 178.425 -3.446 RESID 84 (Q): CA 57.000 57.000 58.737 -1.737 RESID 84 (Q): CB 25.507 25.507 28.560 -3.053 RESID 84 (Q): H 8.037 8.037 7.645 0.392 RESID 85 (V): N 118.966 118.966 117.103 1.863 RESID 85 (V): HA 3.660 3.660 3.775 -0.115 RESID 85 (V): C 175.691 175.691 175.983 -0.292 RESID 85 (V): CA 63.969 63.969 63.354 0.615 RESID 85 (V): CB 29.001 29.001 31.427 -2.426 RESID 85 (V): H 7.746 7.746 7.497 0.249 RESID 86 (A): N 124.438 124.438 122.322 2.116 RESID 86 (A): HA 4.150 4.150 4.150 -0.000 RESID 86 (A): C 175.344 175.344 179.418 -4.074 RESID 86 (A): CA 52.448 52.448 54.975 -2.527 RESID 86 (A): CB 16.273 16.273 18.688 -2.415 RESID 86 (A): H 8.526 8.526 7.076 1.450 RESID 87 (E): N 118.476 118.476 116.816 1.660 RESID 87 (E): HA 4.030 4.030 3.903 0.127 RESID 87 (E): C 176.035 176.035 178.161 -2.126 RESID 87 (E): CA 56.700 56.700 58.625 -1.925 RESID 87 (E): CB 25.400 25.400 29.037 -3.637 RESID 87 (E): H 9.083 9.083 7.989 1.094 RESID 88 (R): N 118.853 118.853 119.527 -0.674 RESID 88 (R): HA 4.030 4.030 4.031 -0.001 RESID 88 (R): C 175.522 175.522 178.001 -2.479 RESID 88 (R): CA 57.618 57.618 58.202 -0.584 RESID 88 (R): CB 27.608 27.608 29.601 -1.993 RESID 88 (R): H 7.408 7.408 7.027 0.381 RESID 89 (F): N 121.409 121.409 118.888 2.521 RESID 89 (F): HA 4.410 4.410 4.271 0.139 RESID 89 (F): C 179.187 179.187 178.184 1.003 RESID 89 (F): CA 58.100 58.100 61.141 -3.041 RESID 89 (F): CB 36.700 36.700 38.364 -1.664 RESID 89 (F): H 7.189 7.189 7.926 -0.737 RESID 90 (V): N 119.402 119.402 115.427 3.975 RESID 90 (V): HA 3.120 3.120 3.611 -0.491 RESID 90 (V): C 179.208 179.208 177.684 1.524 RESID 90 (V): CA 64.190 64.190 66.363 -2.173 RESID 90 (V): CB 28.784 28.784 31.133 -2.349 RESID 90 (V): H 8.101 8.101 8.016 0.085 RESID 91 (K): N 118.600 118.600 119.343 -0.743 RESID 91 (K): HA 3.800 3.800 4.099 -0.299 RESID 91 (K): C 176.409 176.409 178.652 -2.243 RESID 91 (K): CA 57.400 57.400 58.810 -1.410 RESID 91 (K): CB 29.800 29.800 31.919 -2.119 RESID 91 (K): H 7.930 7.930 7.566 0.364 RESID 92 (A): N 121.866 121.866 122.171 -0.305 RESID 92 (A): HA 3.950 3.950 4.150 -0.200 RESID 92 (A): C 175.359 175.359 179.497 -4.138 RESID 92 (A): CA 53.083 53.083 54.681 -1.598 RESID 92 (A): CB 14.671 14.671 18.287 -3.616 RESID 92 (A): H 7.521 7.521 8.321 -0.800 RESID 93 (I): N 119.093 119.093 118.099 0.994 RESID 93 (I): HA 3.390 3.390 3.673 -0.283 RESID 93 (I): C 177.295 177.295 177.961 -0.666 RESID 93 (I): CA 60.240 60.240 64.546 -4.306 RESID 93 (I): CB 31.948 31.948 37.676 -5.728 RESID 93 (I): H 8.001 8.001 7.924 0.077 RESID 94 (K): N 116.932 116.932 118.754 -1.822 RESID 94 (K): HA 3.640 3.640 3.974 -0.334 RESID 94 (K): CA 58.815 58.815 59.982 -1.167 RESID 94 (K): CB 29.760 29.760 32.074 -2.314 RESID 94 (K): H 7.687 7.687 7.692 -0.005 RESID 95 (E): N 117.800 117.800 119.656 -1.856 RESID 95 (E): HA 3.940 3.940 4.043 -0.103 RESID 95 (E): C 174.251 174.251 179.060 -4.809 RESID 95 (E): CA 56.700 56.700 59.474 -2.775 RESID 95 (E): CB 27.697 27.697 29.329 -1.632 RESID 95 (E): H 8.230 8.230 7.651 0.579 RESID 96 (E): N 118.069 118.069 117.010 1.059 RESID 96 (E): HA 4.120 4.120 4.111 0.009 RESID 96 (E): C 175.679 175.679 178.005 -2.326 RESID 96 (E): CA 55.481 55.481 58.885 -3.404 RESID 96 (E): CB 25.962 25.962 29.211 -3.249 RESID 96 (E): H 8.702 8.702 7.944 0.758 RESID 97 (A): N 122.078 122.078 121.320 0.758 RESID 97 (A): HA 4.020 4.020 4.328 -0.308 RESID 97 (A): C 175.621 175.621 179.160 -3.539 RESID 97 (A): CA 53.670 53.670 54.383 -0.713 RESID 97 (A): CB 15.326 15.326 19.144 -3.818 RESID 97 (A): H 8.807 8.807 7.538 1.269 RESID 98 (E): N 115.627 115.627 117.755 -2.128 RESID 98 (E): HA 3.890 3.890 4.048 -0.158 RESID 98 (E): C 174.926 174.926 178.244 -3.318 RESID 98 (E): CA 56.542 56.542 59.031 -2.489 RESID 98 (E): CB 26.247 26.247 29.411 -3.164 RESID 98 (E): H 7.796 7.796 7.800 -0.004 RESID 99 (K): N 118.873 118.873 115.080 3.793 RESID 99 (K): HA 4.040 4.040 4.361 -0.321 RESID 99 (K): C 175.810 175.810 178.348 -2.538 RESID 99 (K): CA 57.200 57.200 57.134 0.066 RESID 99 (K): CB 29.901 29.901 32.817 -2.916 RESID 99 (K): H 7.516 7.516 7.628 -0.112 RESID 100 (L): N 118.728 118.728 123.312 -4.584 RESID 100 (L): HA 4.410 4.410 4.240 0.170 RESID 100 (L): C 176.374 176.374 177.354 -0.980 RESID 100 (L): CA 52.482 52.482 57.772 -5.290 RESID 100 (L): CB 40.000 40.000 42.041 -2.042 RESID 100 (L): H 7.660 7.660 8.063 -0.403 RESID 101 (K): N 121.987 121.987 119.592 2.395 RESID 101 (K): HA 3.970 3.970 3.760 0.210 RESID 101 (K): C 176.435 176.435 177.715 -1.280 RESID 101 (K): CA 58.000 58.000 59.432 -1.432 RESID 101 (K): CB 30.100 30.100 31.403 -1.303 RESID 101 (K): H 7.631 7.631 7.854 -0.223 RESID 102 (K): N 116.559 116.559 117.583 -1.024 RESID 102 (K): HA 4.340 4.340 4.021 0.319 RESID 102 (K): C 177.301 177.301 179.159 -1.858 RESID 102 (K): CA 55.286 55.286 58.460 -3.174 RESID 102 (K): CB 29.802 29.802 31.857 -2.055 RESID 102 (K): H 8.240 8.240 8.167 0.073 RESID 103 (S): N 112.546 112.546 115.508 -2.962 RESID 103 (S): HA 4.550 4.550 4.244 0.306 RESID 103 (S): C 179.309 179.309 176.118 3.191 RESID 103 (S): CA 56.000 56.000 60.084 -4.084 RESID 103 (S): CB 61.900 61.900 63.445 -1.545 RESID 103 (S): H 7.877 7.877 7.805 0.072 RESID 104 (G): N 111.508 111.508 109.758 1.750 RESID 104 (G): C 181.255 181.255 174.154 7.101 RESID 104 (G): CA 43.236 43.236 46.372 -3.136 RESID 104 (G): H 8.529 8.529 8.463 0.066 RESID 105 (S): N 115.615 115.615 114.598 1.017 RESID 105 (S): HA 4.670 4.670 4.550 0.120 RESID 105 (S): C 180.163 180.163 175.100 5.063 RESID 105 (S): CA 54.506 54.506 57.003 -2.497 RESID 105 (S): CB 62.200 62.200 63.841 -1.641 RESID 105 (S): H 7.680 7.680 7.774 -0.094 RESID 106 (S): N 117.767 117.767 123.480 -5.713 RESID 106 (S): HA 4.430 4.430 4.241 0.189 RESID 106 (S): C 178.289 178.289 176.258 2.031 RESID 106 (S): CA 58.200 58.200 60.979 -2.779 RESID 106 (S): CB 60.505 60.505 63.024 -2.519 RESID 106 (S): H 8.754 8.754 8.762 -0.008 RESID 107 (G): N 109.025 109.025 108.756 0.269 RESID 107 (G): C 178.538 178.538 175.441 3.097 RESID 107 (G): CA 43.706 43.706 46.117 -2.411 RESID 107 (G): H 8.369 8.369 8.166 0.203 RESID 108 (A): N 124.997 124.997 124.949 0.048 RESID 108 (A): HA 3.860 3.860 4.229 -0.369 RESID 108 (A): C 176.308 176.308 179.036 -2.728 RESID 108 (A): CA 51.691 51.691 54.470 -2.779 RESID 108 (A): CB 15.365 15.365 18.363 -2.998 RESID 108 (A): H 7.682 7.682 7.712 -0.030 RESID 109 (F): N 116.834 116.834 118.648 -1.814 RESID 109 (F): HA 4.380 4.380 4.179 0.201 RESID 109 (F): C 176.295 176.295 176.850 -0.555 RESID 109 (F): CA 58.200 58.200 60.211 -2.011 RESID 109 (F): CB 34.900 34.900 38.993 -4.093 RESID 109 (F): H 6.899 6.899 7.974 -1.075 RESID 110 (S): N 115.486 115.486 114.690 0.796 RESID 110 (S): HA 4.260 4.260 4.008 0.252 RESID 110 (S): C 178.371 178.371 176.305 2.066 RESID 110 (S): CA 59.700 59.700 61.288 -1.588 RESID 110 (S): CB 59.700 59.700 62.446 -2.746 RESID 110 (S): H 8.635 8.635 7.726 0.909 RESID 111 (A): N 122.463 122.463 124.598 -2.135 RESID 111 (A): HA 4.310 4.310 3.985 0.325 RESID 111 (A): C 173.398 173.398 179.731 -6.333 RESID 111 (A): CA 52.315 52.315 54.956 -2.641 RESID 111 (A): CB 15.700 15.700 18.191 -2.490 RESID 111 (A): H 7.369 7.369 7.432 -0.063 RESID 112 (M): N 118.520 118.520 117.524 0.996 RESID 112 (M): HA 3.910 3.910 4.095 -0.185 RESID 112 (M): CA 58.135 58.135 58.364 -0.229 RESID 112 (M): CB 30.060 30.060 32.462 -2.402 RESID 112 (M): H 7.855 7.855 7.628 0.227 RESID 113 (Y): HA 4.170 4.170 3.800 0.370 RESID 113 (Y): CA 59.500 59.500 61.703 -2.203 RESID 113 (Y): CB 35.400 35.400 37.624 -2.224 RESID 114 (D): N 119.200 119.200 120.255 -1.055 RESID 114 (D): HA 4.140 4.140 4.147 -0.007 RESID 114 (D): CA 54.900 54.900 57.188 -2.288 RESID 114 (D): CB 37.000 37.000 40.142 -3.142 RESID 114 (D): H 8.400 8.400 8.453 -0.053 RESID 115 (L): N 119.800 119.800 119.372 0.428 RESID 115 (L): HA 4.180 4.180 4.086 0.094 RESID 115 (L): C 176.370 176.370 178.116 -1.746 RESID 115 (L): CA 55.332 55.332 56.599 -1.267 RESID 115 (L): CB 40.198 40.198 41.942 -1.744 RESID 115 (L): H 7.560 7.560 7.682 -0.122 RESID 116 (M): N 118.561 118.561 118.066 0.495 RESID 116 (M): HA 3.970 3.970 4.051 -0.081 RESID 116 (M): CA 58.631 58.631 57.262 1.369 RESID 116 (M): CB 31.500 31.500 32.046 -0.546 RESID 116 (M): H 7.765 7.765 7.675 0.090 RESID 117 (I): N 120.300 120.300 115.062 5.238 RESID 117 (I): HA 3.630 3.630 3.946 -0.316 RESID 117 (I): C 175.573 175.573 177.064 -1.491 RESID 117 (I): CA 59.500 59.500 62.832 -3.332 RESID 117 (I): CB 33.200 33.200 39.205 -6.005 RESID 117 (I): H 8.100 8.100 7.280 0.820 RESID 118 (D): N 121.732 121.732 121.541 0.191 RESID 118 (D): HA 4.290 4.290 4.322 -0.032 RESID 118 (D): C 175.355 175.355 177.830 -2.475 RESID 118 (D): CA 55.300 55.300 57.748 -2.448 RESID 118 (D): CB 39.000 39.000 41.482 -2.482 RESID 118 (D): H 8.159 8.159 7.639 0.520 RESID 119 (V): N 109.788 109.788 118.001 -8.213 RESID 119 (V): HA 3.770 3.770 3.942 -0.172 RESID 119 (V): C 178.488 178.488 177.028 1.460 RESID 119 (V): CA 61.174 61.174 63.955 -2.781 RESID 119 (V): CB 28.800 28.800 31.817 -3.017 RESID 119 (V): H 7.857 7.857 7.499 0.358 RESID 120 (S): N 117.284 117.284 115.232 2.052 RESID 120 (S): HA 3.890 3.890 4.124 -0.234 RESID 120 (S): C 180.093 180.093 176.335 3.758 RESID 120 (S): CA 60.800 60.800 60.520 0.280 RESID 120 (S): CB 60.800 60.800 62.541 -1.741 RESID 120 (S): H 7.539 7.539 8.186 -0.647 RESID 121 (K): N 119.276 119.276 121.273 -1.997 RESID 121 (K): HA 4.180 4.180 4.160 0.020 RESID 121 (K): CA 58.745 58.745 61.143 -2.398 RESID 121 (K): CB 26.718 26.718 30.898 -4.180 RESID 121 (K): H 6.877 6.877 7.692 -0.815 RESID 122 (P): HA 4.430 4.430 4.284 0.146 RESID 122 (P): C 176.630 176.630 178.468 -1.838 RESID 122 (P): CA 62.952 62.952 65.295 -2.343 RESID 122 (P): CB 27.346 27.346 31.349 -4.003 RESID 123 (L): N 113.839 113.839 119.910 -6.071 RESID 123 (L): HA 3.970 3.970 3.961 0.009 RESID 123 (L): C 176.000 176.000 177.704 -1.704 RESID 123 (L): CA 54.999 54.999 58.032 -3.033 RESID 123 (L): CB 37.700 37.700 41.538 -3.838 RESID 123 (L): H 6.715 6.715 7.696 -0.981 RESID 124 (E): N 120.000 120.000 119.336 0.664 RESID 124 (E): HA 4.110 4.110 3.892 0.218 RESID 124 (E): C 173.219 173.219 178.926 -5.707 RESID 124 (E): CA 57.000 57.000 59.106 -2.106 RESID 124 (E): CB 26.700 26.700 28.239 -1.539 RESID 124 (E): H 8.025 8.025 8.028 -0.003 RESID 125 (E): N 120.313 120.313 118.749 1.564 RESID 125 (E): HA 3.990 3.990 4.083 -0.093 RESID 125 (E): C 177.734 177.734 177.730 0.004 RESID 125 (E): CA 56.583 56.583 58.485 -1.902 RESID 125 (E): CB 26.738 26.738 29.520 -2.782 RESID 125 (E): H 7.821 7.821 8.274 -0.453 RESID 126 (I): N 108.644 108.644 116.718 -8.074 RESID 126 (I): HA 4.220 4.220 4.251 -0.031 RESID 126 (I): C 180.624 180.624 174.943 5.681 RESID 126 (I): CA 56.496 56.496 59.843 -3.347 RESID 126 (I): CB 35.962 35.962 39.655 -3.693 RESID 126 (I): H 6.930 6.930 7.984 -1.054 RESID 127 (G): N 103.229 103.229 108.744 -5.515 RESID 127 (G): C 179.309 179.309 174.075 5.234 RESID 127 (G): CA 43.286 43.286 45.752 -2.466 RESID 127 (G): H 7.371 7.371 8.181 -0.810 RESID 128 (I): N 122.701 122.701 116.159 6.542 RESID 128 (I): HA 4.110 4.110 4.174 -0.064 RESID 128 (I): C 180.818 180.818 176.045 4.773 RESID 128 (I): CA 57.311 57.311 60.531 -3.220 RESID 128 (I): CB 30.304 30.304 39.430 -9.126 RESID 128 (I): H 8.001 8.001 7.815 0.186 RESID 129 (Q): N 122.400 122.400 118.909 3.491 RESID 129 (Q): HA 4.020 4.020 4.075 -0.055 RESID 129 (Q): C 177.999 177.999 175.937 2.062 RESID 129 (Q): CA 55.200 55.200 57.511 -2.311 RESID 129 (Q): CB 26.552 26.552 27.146 -0.594 RESID 129 (Q): H 7.563 7.563 8.525 -0.962 RESID 130 (K): N 116.060 116.060 118.756 -2.696 RESID 130 (K): HA 4.140 4.140 4.268 -0.128 RESID 130 (K): C 177.411 177.411 178.357 -0.946 RESID 130 (K): CA 54.500 54.500 57.727 -3.227 RESID 130 (K): CB 26.748 26.748 31.810 -5.062 RESID 130 (K): H 9.302 9.302 7.461 1.841 RESID 131 (M): N 119.708 119.708 118.697 1.011 RESID 131 (M): HA 4.380 4.380 4.255 0.125 RESID 131 (M): C 177.362 177.362 178.749 -1.387 RESID 131 (M): CA 55.550 55.550 57.860 -2.310 RESID 131 (M): CB 29.547 29.547 32.036 -2.489 RESID 131 (M): H 7.455 7.455 7.941 -0.486 RESID 132 (T): N 115.600 115.600 111.975 3.625 RESID 132 (T): HA 4.040 4.040 4.108 -0.068 RESID 132 (T): C 177.515 177.515 177.113 0.402 RESID 132 (T): CA 65.500 65.500 66.458 -0.958 RESID 132 (T): CB 64.800 64.800 68.228 -3.428 RESID 132 (T): H 9.442 9.442 7.597 1.845 RESID 133 (G): N 108.898 108.898 109.745 -0.847 RESID 133 (G): C 178.860 178.860 175.857 3.003 RESID 133 (G): CA 44.500 44.500 47.400 -2.900 RESID 133 (G): H 7.962 7.962 7.840 0.122 RESID 134 (T): N 119.852 119.852 118.782 1.070 RESID 134 (T): C 178.184 178.184 176.599 1.585 RESID 134 (T): CA 64.800 64.800 65.928 -1.128 RESID 134 (T): CB 66.537 66.537 68.725 -2.188 RESID 134 (T): H 8.007 8.007 7.391 0.616 RESID 135 (V): N 122.574 122.574 121.131 1.443 RESID 135 (V): HA 3.490 3.490 3.711 -0.221 RESID 135 (V): C 177.397 177.397 177.519 -0.122 RESID 135 (V): CA 64.745 64.745 66.850 -2.105 RESID 135 (V): CB 29.440 29.440 31.044 -1.604 RESID 135 (V): H 7.614 7.614 8.659 -1.045 RESID 136 (K): N 118.311 118.311 119.086 -0.775 RESID 136 (K): HA 4.300 4.300 4.190 0.110 RESID 136 (K): C 174.212 174.212 179.439 -5.227 RESID 136 (K): CA 57.617 57.617 59.855 -2.238 RESID 136 (K): CB 30.110 30.110 32.143 -2.033 RESID 136 (K): H 8.343 8.343 7.617 0.726 RESID 137 (E): N 118.896 118.896 119.232 -0.336 RESID 137 (E): HA 3.980 3.980 4.130 -0.150 RESID 137 (E): C 174.759 174.759 178.829 -4.070 RESID 137 (E): CA 56.700 56.700 58.847 -2.147 RESID 137 (E): CB 26.345 26.345 29.476 -3.131 RESID 137 (E): H 8.784 8.784 7.664 1.120 RESID 138 (A): N 122.679 122.679 121.967 0.712 RESID 138 (A): HA 4.130 4.130 4.096 0.034 RESID 138 (A): C 174.800 174.800 179.446 -4.646 RESID 138 (A): CA 52.492 52.492 55.017 -2.525 RESID 138 (A): CB 15.902 15.902 18.154 -2.252 RESID 138 (A): H 7.798 7.798 8.412 -0.614 RESID 139 (A): N 120.505 120.505 121.150 -0.645 RESID 139 (A): HA 4.270 4.270 4.190 0.080 RESID 139 (A): C 176.113 176.113 179.870 -3.757 RESID 139 (A): CA 50.336 50.336 54.620 -4.284 RESID 139 (A): CB 15.918 15.918 18.511 -2.593 RESID 139 (A): H 7.892 7.892 8.019 -0.127 RESID 140 (Q): N 115.506 115.506 117.428 -1.922 RESID 140 (Q): HA 3.960 3.960 4.035 -0.075 RESID 140 (Q): C 177.350 177.350 178.143 -0.793 RESID 140 (Q): CA 54.984 54.984 58.298 -3.314 RESID 140 (Q): CB 26.000 26.000 28.764 -2.764 RESID 140 (Q): H 7.345 7.345 7.693 -0.348 RESID 141 (K): N 117.947 117.947 118.239 -0.292 RESID 141 (K): HA 4.200 4.200 4.331 -0.131 RESID 141 (K): C 177.315 177.315 177.299 0.016 RESID 141 (K): CA 55.359 55.359 57.398 -2.039 RESID 141 (K): CB 30.769 30.769 33.594 -2.825 RESID 141 (K): H 7.101 7.101 7.559 -0.458 RESID 142 (T): N 110.963 110.963 114.526 -3.563 RESID 142 (T): HA 4.590 4.590 4.668 -0.078 RESID 142 (T): CA 52.532 52.532 59.343 -6.811 RESID 142 (T): CB 67.827 67.827 68.944 -1.117 RESID 142 (T): H 7.976 7.976 8.248 -0.272 RESID 143 (P): HA 4.480 4.480 4.430 0.050 RESID 143 (P): C 176.747 176.747 176.369 0.378 RESID 143 (P): CA 60.100 60.100 62.497 -2.397 RESID 143 (P): CB 30.263 30.263 30.682 -0.419 RESID 144 (A): N 125.820 125.820 126.733 -0.913 RESID 144 (A): HA 3.980 3.980 3.925 0.055 RESID 144 (A): C 179.458 179.458 177.006 2.452 RESID 144 (A): CA 49.135 49.135 52.514 -3.379 RESID 144 (A): CB 15.030 15.030 17.653 -2.623 RESID 144 (A): H 8.514 8.514 7.789 0.725 RESID 145 (T): N 103.900 103.900 105.806 -1.906 RESID 145 (T): HA 4.420 4.420 4.072 0.348 RESID 145 (T): C 180.482 180.482 174.167 6.315 RESID 145 (T): CA 58.494 58.494 61.519 -3.025 RESID 145 (T): CB 67.100 67.100 69.327 -2.227 RESID 145 (T): H 7.369 7.369 7.347 0.022 RESID 146 (T): N 108.100 108.100 115.309 -7.209 RESID 146 (T): HA 4.230 4.230 4.542 -0.312 RESID 146 (T): C 181.578 181.578 173.621 7.957 RESID 146 (T): CA 56.287 56.287 61.210 -4.923 RESID 146 (T): CB 70.627 70.627 71.927 -1.300 RESID 146 (T): H 7.085 7.085 7.137 -0.052 RESID 147 (A): N 123.948 123.948 126.105 -2.157 RESID 147 (A): HA 3.140 3.140 3.898 -0.758 RESID 147 (A): C 176.068 176.068 178.653 -2.585 RESID 147 (A): CA 52.485 52.485 55.818 -3.333 RESID 147 (A): CB 16.219 16.219 18.666 -2.447 RESID 147 (A): H 8.020 8.020 8.668 -0.648 RESID 148 (D): N 114.252 114.252 120.324 -6.072 RESID 148 (D): HA 4.180 4.180 4.230 -0.050 RESID 148 (D): C 175.290 175.290 178.715 -3.425 RESID 148 (D): CA 54.744 54.744 57.239 -2.495 RESID 148 (D): CB 37.228 37.228 39.503 -2.275 RESID 148 (D): H 8.070 8.070 8.667 -0.597 RESID 149 (G): N 110.182 110.182 107.402 2.780 RESID 149 (G): C 180.321 180.321 176.072 4.249 RESID 149 (G): CA 44.367 44.367 46.854 -2.487 RESID 149 (G): H 7.936 7.936 8.570 -0.634 RESID 150 (I): N 119.979 119.979 121.759 -1.780 RESID 150 (I): HA 3.780 3.780 3.886 -0.106 RESID 150 (I): C 176.836 176.836 177.193 -0.357 RESID 150 (I): CA 58.920 58.920 63.554 -4.634 RESID 150 (I): CB 32.040 32.040 38.071 -6.031 RESID 150 (I): H 7.529 7.529 7.870 -0.341 RESID 151 (I): N 120.175 120.175 120.619 -0.444 RESID 151 (I): HA 3.350 3.350 3.688 -0.338 RESID 151 (I): C 177.776 177.776 178.502 -0.726 RESID 151 (I): CA 64.124 64.124 63.835 0.289 RESID 151 (I): CB 35.434 35.434 36.834 -1.400 RESID 151 (I): H 8.388 8.388 8.211 0.177 RESID 152 (A): N 122.124 122.124 123.172 -1.048 RESID 152 (A): HA 4.150 4.150 4.117 0.033 RESID 152 (A): C 173.220 173.220 179.565 -6.345 RESID 152 (A): CA 52.479 52.479 55.080 -2.601 RESID 152 (A): CB 15.454 15.454 18.219 -2.765 RESID 152 (A): H 7.666 7.666 7.644 0.022 RESID 153 (I): N 123.049 123.049 118.043 5.006 RESID 153 (I): HA 3.570 3.570 3.658 -0.088 RESID 153 (I): C 176.921 176.921 176.819 0.102 RESID 153 (I): CA 63.000 63.000 64.340 -1.340 RESID 153 (I): CB 36.671 36.671 37.596 -0.925 RESID 153 (I): H 8.524 8.524 7.559 0.965 RESID 154 (A): N 122.316 122.316 121.205 1.111 RESID 154 (A): HA 3.960 3.960 4.165 -0.205 RESID 154 (A): C 174.762 174.762 179.180 -4.418 RESID 154 (A): CA 52.620 52.620 54.463 -1.843 RESID 154 (A): CB 15.343 15.343 18.864 -3.521 RESID 154 (A): H 8.808 8.808 7.405 1.403 RESID 155 (Q): N 118.505 118.505 117.380 1.125 RESID 155 (Q): HA 3.770 3.770 4.126 -0.356 RESID 155 (Q): C 177.295 177.295 177.571 -0.276 RESID 155 (Q): CA 55.231 55.231 58.130 -2.899 RESID 155 (Q): CB 25.730 25.730 28.000 -2.270 RESID 155 (Q): H 8.826 8.826 8.592 0.234 RESID 156 (A): N 122.536 122.536 123.077 -0.541 RESID 156 (A): HA 4.140 4.140 4.094 0.046 RESID 156 (A): CA 52.492 52.492 54.639 -2.147 RESID 156 (A): CB 15.608 15.608 18.345 -2.737 RESID 156 (A): H 7.775 7.775 7.323 0.452 RESID 157 (M): HA 4.010 4.010 4.191 -0.181 RESID 157 (M): C 175.902 175.902 178.442 -2.540 RESID 157 (M): CA 53.800 53.800 58.161 -4.361 RESID 157 (M): CB 29.500 29.500 32.186 -2.686 RESID 158 (E): N 121.905 121.905 120.465 1.440 RESID 158 (E): HA 3.770 3.770 3.962 -0.192 RESID 158 (E): C 176.915 176.915 178.882 -1.967 RESID 158 (E): CA 57.300 57.300 59.982 -2.682 RESID 158 (E): CB 27.505 27.505 29.109 -1.604 RESID 158 (E): H 8.304 8.304 7.839 0.465 RESID 159 (D): N 119.617 119.617 118.069 1.548 RESID 159 (D): HA 4.370 4.370 4.461 -0.091 RESID 159 (D): C 175.692 175.692 178.858 -3.166 RESID 159 (D): CA 54.955 54.955 56.943 -1.988 RESID 159 (D): CB 37.265 37.265 40.519 -3.254 RESID 159 (D): H 8.990 8.990 8.023 0.967 RESID 160 (K): N 120.615 120.615 120.039 0.576 RESID 160 (K): HA 4.290 4.290 4.242 0.048 RESID 160 (K): C 176.492 176.492 178.875 -2.383 RESID 160 (K): CA 56.371 56.371 58.307 -1.936 RESID 160 (K): CB 28.307 28.307 32.750 -4.443 RESID 160 (K): H 7.345 7.345 7.611 -0.266 RESID 161 (L): N 118.928 118.928 120.962 -2.034 RESID 161 (L): HA 3.840 3.840 3.899 -0.059 RESID 161 (L): C 175.923 175.923 178.857 -2.934 RESID 161 (L): CA 56.065 56.065 58.237 -2.172 RESID 161 (L): CB 38.400 38.400 41.725 -3.325 RESID 161 (L): H 8.501 8.501 8.570 -0.069 RESID 162 (N): N 117.228 117.228 116.022 1.206 RESID 162 (N): HA 4.450 4.450 4.460 -0.010 RESID 162 (N): C 176.515 176.515 177.159 -0.644 RESID 162 (N): CA 53.564 53.564 55.560 -1.996 RESID 162 (N): CB 35.476 35.476 38.556 -3.080 RESID 162 (N): H 8.978 8.978 8.041 0.937 RESID 163 (N): N 120.878 120.878 118.806 2.072 RESID 163 (N): HA 4.470 4.470 4.523 -0.053 RESID 163 (N): C 176.445 176.445 177.617 -1.172 RESID 163 (N): CA 54.419 54.419 55.779 -1.360 RESID 163 (N): CB 35.997 35.997 38.626 -2.629 RESID 163 (N): H 7.976 7.976 7.550 0.426 RESID 164 (V): N 120.282 120.282 116.106 4.176 RESID 164 (V): HA 3.770 3.770 3.897 -0.127 RESID 164 (V): C 175.625 175.625 177.365 -1.740 RESID 164 (V): CA 64.126 64.126 65.321 -1.195 RESID 164 (V): CB 29.011 29.011 31.540 -2.529 RESID 164 (V): H 8.476 8.476 7.828 0.648 RESID 165 (N): N 120.633 120.633 119.042 1.591 RESID 165 (N): HA 4.410 4.410 4.509 -0.099 RESID 165 (N): C 175.445 175.445 176.819 -1.374 RESID 165 (N): CA 53.871 53.871 56.834 -2.963 RESID 165 (N): CB 36.621 36.621 38.539 -1.918 RESID 165 (N): H 9.031 9.031 8.413 0.618 RESID 166 (K): N 122.353 122.353 119.451 2.902 RESID 166 (K): HA 4.140 4.140 4.193 -0.053 RESID 166 (K): C 176.115 176.115 178.412 -2.297 RESID 166 (K): CA 57.661 57.661 58.878 -1.217 RESID 166 (K): CB 29.407 29.407 32.543 -3.136 RESID 166 (K): H 8.136 8.136 7.497 0.639 RESID 167 (K): N 118.365 118.365 120.078 -1.713 RESID 167 (K): HA 4.170 4.170 3.854 0.316 RESID 167 (K): C 174.344 174.344 179.093 -4.749 RESID 167 (K): CA 57.077 57.077 59.780 -2.703 RESID 167 (K): CB 29.278 29.278 32.422 -3.143 RESID 167 (K): H 7.486 7.486 7.916 -0.430 RESID 168 (Q): N 117.217 117.217 116.260 0.957 RESID 168 (Q): HA 4.160 4.160 4.006 0.154 RESID 168 (Q): C 176.260 176.260 178.503 -2.243 RESID 168 (Q): CA 54.919 54.919 58.818 -3.899 RESID 168 (Q): CB 25.449 25.449 27.875 -2.426 RESID 168 (Q): H 8.440 8.440 8.305 0.135 RESID 169 (H): N 116.407 116.407 117.776 -1.369 RESID 169 (H): HA 4.030 4.030 4.412 -0.382 RESID 169 (H): C 176.684 176.684 177.421 -0.737 RESID 169 (H): CA 58.980 58.980 58.814 0.166 RESID 169 (H): CB 25.148 25.148 29.557 -4.409 RESID 169 (H): H 8.202 8.202 7.486 0.716 RESID 170 (D): N 122.480 122.480 120.669 1.811 RESID 170 (D): HA 4.370 4.370 4.375 -0.005 RESID 170 (D): C 176.647 176.647 177.758 -1.111 RESID 170 (D): CA 54.960 54.960 57.158 -2.198 RESID 170 (D): CB 37.160 37.160 40.699 -3.539 RESID 170 (D): H 8.700 8.700 8.692 0.008 RESID 171 (A): N 122.452 122.452 121.496 0.956 RESID 171 (A): HA 4.150 4.150 4.107 0.043 RESID 171 (A): CA 52.492 52.492 54.725 -2.233 RESID 171 (A): CB 15.608 15.608 18.657 -3.049 RESID 171 (A): H 7.770 7.770 7.358 0.412 RESID 172 (L): N 120.500 120.500 119.159 1.341 RESID 172 (L): HA 3.950 3.950 4.061 -0.111 RESID 172 (L): C 176.027 176.027 179.403 -3.376 RESID 172 (L): CA 55.152 55.152 57.716 -2.564 RESID 172 (L): CB 39.800 39.800 41.913 -2.113 RESID 172 (L): H 8.000 8.000 7.746 0.254 RESID 173 (K): N 119.755 119.755 119.319 0.436 RESID 173 (K): HA 4.000 4.000 4.036 -0.036 RESID 173 (K): C 176.120 176.120 178.711 -2.591 RESID 173 (K): CA 56.522 56.522 59.191 -2.668 RESID 173 (K): CB 29.453 29.453 31.997 -2.545 RESID 173 (K): H 7.858 7.858 8.244 -0.386 RESID 174 (N): N 116.584 116.584 117.141 -0.557 RESID 174 (N): HA 4.520 4.520 4.758 -0.238 RESID 174 (N): C 177.958 177.958 176.353 1.605 RESID 174 (N): CA 52.513 52.513 54.589 -2.076 RESID 174 (N): CB 36.029 36.029 39.030 -3.001 RESID 174 (N): H 7.715 7.715 7.586 0.129 RESID 175 (L): N 120.378 120.378 118.759 1.619 RESID 175 (L): HA 4.120 4.120 4.232 -0.112 RESID 175 (L): C 175.981 175.981 177.501 -1.520 RESID 175 (L): CA 54.834 54.834 55.812 -0.978 RESID 175 (L): CB 39.540 39.540 42.181 -2.641 RESID 175 (L): H 7.614 7.614 7.436 0.178 RESID 176 (K): N 119.162 119.162 118.994 0.168 RESID 176 (K): HA 4.140 4.140 4.071 0.069 RESID 176 (K): C 176.663 176.663 178.436 -1.773 RESID 176 (K): CA 54.905 54.905 58.933 -4.028 RESID 176 (K): CB 29.677 29.677 32.739 -3.062 RESID 176 (K): H 7.878 7.878 7.629 0.249 RESID 177 (E): N 119.896 119.896 117.501 2.395 RESID 177 (E): HA 4.160 4.160 4.101 0.059 RESID 177 (E): C 177.300 177.300 177.847 -0.547 RESID 177 (E): CA 54.890 54.890 58.816 -3.925 RESID 177 (E): CB 27.078 27.078 29.214 -2.136 RESID 177 (E): H 8.007 8.007 8.401 -0.394 RESID 178 (K): N 120.878 120.878 116.472 4.406 RESID 178 (K): HA 4.200 4.200 4.254 -0.054 RESID 178 (K): C 177.747 177.747 175.780 1.967 RESID 178 (K): CA 54.419 54.419 55.417 -0.998 RESID 178 (K): CB 30.018 30.018 31.311 -1.293 RESID 178 (K): H 7.979 7.979 7.775 0.204 RESID 179 (A): N 123.591 123.591 121.326 2.265 RESID 179 (A): HA 4.250 4.250 4.560 -0.310 RESID 179 (A): C 176.648 176.648 174.799 1.849 RESID 179 (A): CA 50.134 50.134 51.878 -1.744 RESID 179 (A): CB 16.246 16.246 20.893 -4.647 RESID 179 (A): H 7.959 7.959 7.312 0.647 RESID 180 (K): N 120.035 120.035 120.054 -0.019 RESID 180 (K): HA 4.290 4.290 4.583 -0.293 RESID 180 (K): C 177.694 177.694 175.754 1.940 RESID 180 (K): CA 54.084 54.084 55.197 -1.113 RESID 180 (K): CB 30.204 30.204 33.402 -3.198 RESID 180 (K): H 8.053 8.053 8.060 -0.007 RESID 181 (T): N 114.465 114.465 109.978 4.487 RESID 181 (T): HA 4.290 4.290 4.680 -0.390 RESID 181 (T): C 180.484 180.484 174.425 6.059 RESID 181 (T): CA 59.000 59.000 60.768 -1.768 RESID 181 (T): CB 67.134 67.134 69.693 -2.559 RESID 181 (T): H 7.963 7.963 8.124 -0.161 RESID 182 (A): N 126.390 126.390 124.435 1.955 RESID 182 (A): HA 4.380 4.380 4.207 0.173 RESID 182 (A): C 176.914 176.914 178.294 -1.380 RESID 182 (A): CA 49.928 49.928 53.524 -3.596 RESID 182 (A): CB 16.704 16.704 18.235 -1.531 RESID 182 (A): H 8.214 8.214 8.203 0.011 RESID 183 (T): N 113.501 113.501 109.206 4.295 RESID 183 (T): HA 4.410 4.410 4.375 0.035 RESID 183 (T): C 179.980 179.980 174.844 5.136 RESID 183 (T): CA 58.977 58.977 62.611 -3.634 RESID 183 (T): CB 67.096 67.096 70.668 -3.572 RESID 183 (T): H 8.130 8.130 7.825 0.305 RESID 184 (T): N 116.540 116.540 113.859 2.681 RESID 184 (T): HA 4.430 4.430 3.907 0.523 RESID 184 (T): C 180.724 180.724 174.829 5.895 RESID 184 (T): CA 58.970 58.970 65.006 -6.036 RESID 184 (T): CB 67.166 67.166 68.055 -0.889 RESID 184 (T): H 8.135 8.135 8.678 -0.543 N HA C CA CB H RESID 24 (T): -3.122 0.203 4.134 -4.000 -0.651 0.552 RESID 25 (G): -3.333 ----- 5.429 -1.481 ----- 0.032 RESID 26 (E): 6.094 -0.350 -1.461 -1.521 -3.358 0.426 RESID 27 (T): 3.363 -0.375 3.677 -0.866 -2.118 0.012 RESID 28 (K): 0.221 -0.585 -0.460 -1.428 -1.829 -1.624 RESID 29 (I): -1.580 -0.292 -2.088 -0.939 -2.050 -0.249 RESID 30 (R): 1.312 -0.313 -3.631 1.739 -1.041 0.569 RESID 31 (L): -5.717 0.158 -0.595 -4.788 -2.425 0.862 RESID 32 (E): ----- ----- 0.890 -3.902 -1.601 ----- RESID 33 (S): 0.897 0.118 ----- -5.021 -2.557 0.318 RESID 34 (S): 6.410 ----- ----- -2.100 -2.595 0.489 RESID 35 (A): ----- -0.989 -2.723 -0.788 -2.714 ----- RESID 36 (Q): 0.659 -0.372 -0.541 -2.766 -3.383 0.174 RESID 37 (E): -2.619 0.087 -4.210 -1.760 -2.894 0.449 RESID 38 (I): 1.802 -0.267 0.329 -1.318 -2.061 -1.094 RESID 39 (K): -1.832 -0.177 -2.743 -2.309 -2.626 -0.396 RESID 40 (D): 1.021 -0.125 -2.495 -2.150 -3.742 1.036 RESID 41 (E): 3.161 ----- ----- -2.927 -2.159 0.634 RESID 42 (I): ----- -0.168 0.004 -1.983 -3.442 0.382 RESID 43 (N): 0.315 -0.169 2.418 -4.066 -2.527 0.119 RESID 44 (K): 1.430 0.052 -0.424 -2.161 -2.253 0.373 RESID 45 (I): 6.666 -0.033 -1.107 -0.640 -2.121 0.438 RESID 46 (K): -1.360 -0.093 -3.196 -1.212 -2.401 0.803 RESID 47 (A): 1.570 0.142 -6.326 -2.283 -2.853 0.175 RESID 48 (N): 2.455 0.206 0.452 -2.438 -3.033 0.545 RESID 49 (A): 2.792 -0.241 -2.923 -1.211 -4.116 2.114 RESID 50 (K): 0.852 0.831 -5.082 -1.604 -2.525 -0.346 RESID 51 (K): 1.472 -0.172 -2.133 -1.045 -2.326 0.039 RESID 52 (E): -1.141 0.133 0.306 -3.528 -2.254 0.481 RESID 53 (G): 0.349 ----- 5.481 -2.748 ----- -0.197 RESID 54 (V): -1.526 0.087 3.702 -4.325 -1.528 0.140 RESID 55 (K): 0.462 0.487 -0.648 -2.995 -1.911 0.427 RESID 56 (F): 2.319 0.076 -0.953 -2.026 -1.919 1.516 RESID 57 (E): -1.328 0.047 0.070 -2.619 -2.381 0.539 RESID 58 (A): 0.531 -0.222 -3.767 -2.085 -2.539 0.342 RESID 59 (F): -3.848 -0.394 2.781 -1.671 -3.145 -0.805 RESID 60 (T): -3.281 0.367 4.202 -4.629 -2.362 -0.157 RESID 61 (N): 1.884 0.123 1.760 -4.371 -2.423 -0.145 RESID 62 (T): -2.721 0.371 3.955 -5.244 -1.790 -0.330 RESID 63 (Q): 2.793 0.510 0.314 -5.486 -1.223 0.155 RESID 64 (T): 0.348 0.105 2.534 -5.223 -1.614 0.624 RESID 65 (G): 1.744 ----- 4.874 -3.508 ----- 0.630 RESID 66 (S): -1.189 0.187 3.272 -5.201 -1.646 -0.533 RESID 67 (K): 1.978 0.198 0.054 -5.329 -2.352 0.573 RESID 68 (I): 4.067 0.026 1.935 -2.953 -2.867 0.584 RESID 69 (S): 4.661 0.081 5.833 -4.444 -2.295 -0.365 RESID 70 (E): 5.803 0.358 ----- -3.274 -0.392 0.345 RESID 71 (K): 0.470 ----- ----- ----- ----- -0.109 RESID 72 (P): ----- -0.526 -0.744 -0.632 -1.910 ----- RESID 73 (E): -4.911 -0.220 -0.202 -1.917 -3.018 0.723 RESID 74 (F): 0.481 -0.171 0.552 -2.456 -2.493 -0.604 RESID 75 (I): -0.339 0.069 -0.041 -2.291 -2.328 -0.683 RESID 76 (L): 0.958 -0.088 -2.377 -0.744 -1.663 0.178 RESID 77 (K): -6.194 0.356 -0.630 -5.499 -2.195 -0.265 RESID 78 (A): 3.890 -0.041 -2.512 -2.720 -2.362 0.406 RESID 79 (K): -1.751 0.185 ----- -8.608 3.495 0.786 RESID 80 (I): 3.524 -0.271 -1.416 -0.626 -1.952 0.023 RESID 81 (K): -0.525 0.092 -2.483 -2.711 -3.204 -0.542 RESID 82 (A): -0.894 -0.405 -4.477 -1.469 -2.689 0.043 RESID 83 (I): -1.099 -0.322 ----- 0.796 -1.608 0.352 RESID 84 (Q): 1.305 -0.201 -3.446 -1.737 -3.053 0.392 RESID 85 (V): 1.863 -0.115 -0.292 0.615 -2.426 0.249 RESID 86 (A): 2.116 -0.000 -4.074 -2.527 -2.415 1.450 RESID 87 (E): 1.660 0.127 -2.126 -1.925 -3.637 1.094 RESID 88 (R): -0.674 -0.001 -2.479 -0.584 -1.993 0.381 RESID 89 (F): 2.521 0.139 1.003 -3.041 -1.664 -0.737 RESID 90 (V): 3.975 -0.491 1.524 -2.173 -2.349 0.085 RESID 91 (K): -0.743 -0.299 -2.243 -1.410 -2.119 0.364 RESID 92 (A): -0.305 -0.200 -4.138 -1.598 -3.616 -0.800 RESID 93 (I): 0.994 -0.283 -0.666 -4.306 -5.728 0.077 RESID 94 (K): -1.822 -0.334 ----- -1.167 -2.314 -0.005 RESID 95 (E): -1.856 -0.103 -4.809 -2.775 -1.632 0.579 RESID 96 (E): 1.059 0.009 -2.326 -3.404 -3.249 0.758 RESID 97 (A): 0.758 -0.308 -3.539 -0.713 -3.818 1.269 RESID 98 (E): -2.128 -0.158 -3.318 -2.489 -3.164 -0.004 RESID 99 (K): 3.793 -0.321 -2.538 0.066 -2.916 -0.112 RESID 100 (L): -4.584 0.170 -0.980 -5.290 -2.042 -0.403 RESID 101 (K): 2.395 0.210 -1.280 -1.432 -1.303 -0.223 RESID 102 (K): -1.024 0.319 -1.858 -3.174 -2.055 0.073 RESID 103 (S): -2.962 0.306 3.191 -4.084 -1.545 0.072 RESID 104 (G): 1.750 ----- 7.101 -3.136 ----- 0.066 RESID 105 (S): 1.017 0.120 5.063 -2.497 -1.641 -0.094 RESID 106 (S): -5.713 0.189 2.031 -2.779 -2.519 -0.008 RESID 107 (G): 0.269 ----- 3.097 -2.411 ----- 0.203 RESID 108 (A): 0.048 -0.369 -2.728 -2.779 -2.998 -0.030 RESID 109 (F): -1.814 0.201 -0.555 -2.011 -4.093 -1.075 RESID 110 (S): 0.796 0.252 2.066 -1.588 -2.746 0.909 RESID 111 (A): -2.135 0.325 -6.333 -2.641 -2.490 -0.063 RESID 112 (M): 0.996 -0.185 ----- -0.229 -2.402 0.227 RESID 113 (Y): ----- 0.370 ----- -2.203 -2.224 ----- RESID 114 (D): -1.055 -0.007 ----- -2.288 -3.142 -0.053 RESID 115 (L): 0.428 0.094 -1.746 -1.267 -1.744 -0.122 RESID 116 (M): 0.495 -0.081 ----- 1.369 -0.546 0.090 RESID 117 (I): 5.238 -0.316 -1.491 -3.332 -6.005 0.820 RESID 118 (D): 0.191 -0.032 -2.475 -2.448 -2.482 0.520 RESID 119 (V): -8.213 -0.172 1.460 -2.781 -3.017 0.358 RESID 120 (S): 2.052 -0.234 3.758 0.280 -1.741 -0.647 RESID 121 (K): -1.997 0.020 ----- -2.398 -4.180 -0.815 RESID 122 (P): ----- 0.146 -1.838 -2.343 -4.003 ----- RESID 123 (L): -6.071 0.009 -1.704 -3.033 -3.838 -0.981 RESID 124 (E): 0.664 0.218 -5.707 -2.106 -1.539 -0.003 RESID 125 (E): 1.564 -0.093 0.004 -1.902 -2.782 -0.453 RESID 126 (I): -8.074 -0.031 5.681 -3.347 -3.693 -1.054 RESID 127 (G): -5.515 ----- 5.234 -2.466 ----- -0.810 RESID 128 (I): 6.542 -0.064 4.773 -3.220 -9.126 0.186 RESID 129 (Q): 3.491 -0.055 2.062 -2.311 -0.594 -0.962 RESID 130 (K): -2.696 -0.128 -0.946 -3.227 -5.062 1.841 RESID 131 (M): 1.011 0.125 -1.387 -2.310 -2.489 -0.486 RESID 132 (T): 3.625 -0.068 0.402 -0.958 -3.428 1.845 RESID 133 (G): -0.847 ----- 3.003 -2.900 ----- 0.122 RESID 134 (T): 1.070 ----- 1.585 -1.128 -2.188 0.616 RESID 135 (V): 1.443 -0.221 -0.122 -2.105 -1.604 -1.045 RESID 136 (K): -0.775 0.110 -5.227 -2.238 -2.033 0.726 RESID 137 (E): -0.336 -0.150 -4.070 -2.147 -3.131 1.120 RESID 138 (A): 0.712 0.034 -4.646 -2.525 -2.252 -0.614 RESID 139 (A): -0.645 0.080 -3.757 -4.284 -2.593 -0.127 RESID 140 (Q): -1.922 -0.075 -0.793 -3.314 -2.764 -0.348 RESID 141 (K): -0.292 -0.131 0.016 -2.039 -2.825 -0.458 RESID 142 (T): -3.563 -0.078 ----- -6.811 -1.117 -0.272 RESID 143 (P): ----- 0.050 0.378 -2.397 -0.419 ----- RESID 144 (A): -0.913 0.055 2.452 -3.379 -2.623 0.725 RESID 145 (T): -1.906 0.348 6.315 -3.025 -2.227 0.022 RESID 146 (T): -7.209 -0.312 7.957 -4.923 -1.300 -0.052 RESID 147 (A): -2.157 -0.758 -2.585 -3.333 -2.447 -0.648 RESID 148 (D): -6.072 -0.050 -3.425 -2.495 -2.275 -0.597 RESID 149 (G): 2.780 ----- 4.249 -2.487 ----- -0.634 RESID 150 (I): -1.780 -0.106 -0.357 -4.634 -6.031 -0.341 RESID 151 (I): -0.444 -0.338 -0.726 0.289 -1.400 0.177 RESID 152 (A): -1.048 0.033 -6.345 -2.601 -2.765 0.022 RESID 153 (I): 5.006 -0.088 0.102 -1.340 -0.925 0.965 RESID 154 (A): 1.111 -0.205 -4.418 -1.843 -3.521 1.403 RESID 155 (Q): 1.125 -0.356 -0.276 -2.899 -2.270 0.234 RESID 156 (A): -0.541 0.046 ----- -2.147 -2.737 0.452 RESID 157 (M): ----- -0.181 -2.540 -4.361 -2.686 ----- RESID 158 (E): 1.440 -0.192 -1.967 -2.682 -1.604 0.465 RESID 159 (D): 1.548 -0.091 -3.166 -1.988 -3.254 0.967 RESID 160 (K): 0.576 0.048 -2.383 -1.936 -4.443 -0.266 RESID 161 (L): -2.034 -0.059 -2.934 -2.172 -3.325 -0.069 RESID 162 (N): 1.206 -0.010 -0.644 -1.996 -3.080 0.937 RESID 163 (N): 2.072 -0.053 -1.172 -1.360 -2.629 0.426 RESID 164 (V): 4.176 -0.127 -1.740 -1.195 -2.529 0.648 RESID 165 (N): 1.591 -0.099 -1.374 -2.963 -1.918 0.618 RESID 166 (K): 2.902 -0.053 -2.297 -1.217 -3.136 0.639 RESID 167 (K): -1.713 0.316 -4.749 -2.703 -3.143 -0.430 RESID 168 (Q): 0.957 0.154 -2.243 -3.899 -2.426 0.135 RESID 169 (H): -1.369 -0.382 -0.737 0.166 -4.409 0.716 RESID 170 (D): 1.811 -0.005 -1.111 -2.198 -3.539 0.008 RESID 171 (A): 0.956 0.043 ----- -2.233 -3.049 0.412 RESID 172 (L): 1.341 -0.111 -3.376 -2.564 -2.113 0.254 RESID 173 (K): 0.436 -0.036 -2.591 -2.668 -2.545 -0.386 RESID 174 (N): -0.557 -0.238 1.605 -2.076 -3.001 0.129 RESID 175 (L): 1.619 -0.112 -1.520 -0.978 -2.641 0.178 RESID 176 (K): 0.168 0.069 -1.773 -4.028 -3.062 0.249 RESID 177 (E): 2.395 0.059 -0.547 -3.925 -2.136 -0.394 RESID 178 (K): 4.406 -0.054 1.967 -0.998 -1.293 0.204 RESID 179 (A): 2.265 -0.310 1.849 -1.744 -4.647 0.647 RESID 180 (K): -0.019 -0.293 1.940 -1.113 -3.198 -0.007 RESID 181 (T): 4.487 -0.390 6.059 -1.768 -2.559 -0.161 RESID 182 (A): 1.955 0.173 -1.380 -3.596 -1.531 0.011 RESID 183 (T): 4.295 0.035 5.136 -3.634 -3.572 0.305 RESID 184 (T): 2.681 0.523 5.895 -6.036 -0.889 -0.543 DATA CS_STAT_INFO N RMS: 2.837 ppm Count: 154 Average Difference: -0.272 +/- 2.834 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 165 Average Difference: 0.024 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 3.087 ppm Count: 146 Average Difference: 0.323 +/- 3.081 ppm DATA CS_STAT_INFO CA RMS: 2.903 ppm Count: 161 Average Difference: 2.486 +/- 1.503 ppm DATA CS_STAT_INFO CB RMS: 2.816 ppm Count: 153 Average Difference: 2.544 +/- 1.210 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 155 Average Difference: -0.147 +/- 0.610 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 23 (L): N 121.401 121.401 122.666 -1.265 RESID 23 (L): HA 4.450 4.450 4.482 -0.032 RESID 23 (L): C 178.301 178.301 177.490 0.811 RESID 23 (L): CA 51.907 51.907 54.678 -2.772 RESID 23 (L): CB 40.685 40.685 43.008 -2.324 RESID 23 (L): H 8.862 8.862 8.345 0.517 RESID 24 (T): N 112.555 112.555 115.532 -2.977 RESID 24 (T): HA 4.630 4.630 4.314 0.316 RESID 24 (T): C 179.427 179.427 176.000 3.427 RESID 24 (T): CA 57.666 57.666 62.091 -4.425 RESID 24 (T): CB 69.910 69.910 69.488 0.422 RESID 24 (T): H 8.662 8.662 8.220 0.442 RESID 25 (G): N 108.584 108.584 112.661 -4.077 RESID 25 (G): C 179.516 179.516 174.118 5.398 RESID 25 (G): CA 43.900 43.900 44.965 -1.065 RESID 25 (G): H 8.537 8.537 8.845 -0.308 RESID 26 (E): N 124.433 124.433 121.186 3.247 RESID 26 (E): HA 3.980 3.980 4.437 -0.457 RESID 26 (E): C 176.555 176.555 177.804 -1.249 RESID 26 (E): CA 56.430 56.430 56.953 -0.522 RESID 26 (E): CB 26.200 26.200 30.516 -4.316 RESID 26 (E): H 8.893 8.893 8.413 0.480 RESID 27 (T): N 117.620 117.620 115.252 2.368 RESID 27 (T): HA 3.690 3.690 4.095 -0.405 RESID 27 (T): C 179.362 179.362 176.049 3.313 RESID 27 (T): CA 64.603 64.603 66.304 -1.701 RESID 27 (T): CB 66.507 66.507 68.775 -2.268 RESID 27 (T): H 7.981 7.981 7.812 0.169 RESID 28 (K): N 120.081 120.081 120.360 -0.279 RESID 28 (K): HA 3.580 3.580 4.129 -0.549 RESID 28 (K): C 177.885 177.885 176.947 0.938 RESID 28 (K): CA 57.601 57.601 58.420 -0.819 RESID 28 (K): CB 29.957 29.957 31.161 -1.204 RESID 28 (K): H 6.871 6.871 8.634 -1.763 RESID 29 (I): N 116.356 116.356 117.263 -0.907 RESID 29 (I): HA 3.780 3.780 4.198 -0.418 RESID 29 (I): C 175.116 175.116 175.640 -0.524 RESID 29 (I): CA 61.465 61.465 60.255 1.210 RESID 29 (I): CB 35.500 35.500 37.992 -2.492 RESID 29 (I): H 7.263 7.263 7.441 -0.178 RESID 30 (R): N 120.569 120.569 121.070 -0.501 RESID 30 (R): HA 4.020 4.020 3.994 0.026 RESID 30 (R): C 174.544 174.544 176.034 -1.490 RESID 30 (R): CA 57.609 57.609 57.186 0.423 RESID 30 (R): CB 27.900 27.900 28.415 -0.515 RESID 30 (R): H 8.575 8.575 7.511 1.064 RESID 31 (L): N 115.286 115.286 126.643 -11.357 RESID 31 (L): HA 4.300 4.300 4.503 -0.203 RESID 31 (L): C 177.233 177.233 177.815 -0.582 RESID 31 (L): CA 52.777 52.777 55.550 -2.773 RESID 31 (L): CB 39.799 39.799 43.336 -3.537 RESID 31 (L): H 8.216 8.216 8.356 -0.140 RESID 32 (E): C 178.077 178.077 175.606 2.471 RESID 32 (E): CA 53.900 53.900 55.642 -1.742 RESID 32 (E): CB 27.300 27.300 30.323 -3.023 RESID 33 (S): N 116.557 116.557 116.141 0.416 RESID 33 (S): HA 4.400 4.400 4.358 0.042 RESID 33 (S): CA 55.811 55.811 59.549 -3.738 RESID 33 (S): CB 61.214 61.214 63.915 -2.701 RESID 33 (S): H 8.248 8.248 8.035 0.213 RESID 34 (S): N 118.100 118.100 115.391 2.709 RESID 34 (S): CA 56.100 56.100 57.916 -1.816 RESID 34 (S): CB 61.200 61.200 63.865 -2.665 RESID 34 (S): H 8.310 8.310 8.121 0.189 RESID 35 (A): HA 3.530 3.530 4.082 -0.552 RESID 35 (A): C 175.310 175.310 178.719 -3.409 RESID 35 (A): CA 52.418 52.418 54.316 -1.898 RESID 35 (A): CB 15.710 15.710 18.220 -2.510 RESID 36 (Q): N 118.274 118.274 117.213 1.061 RESID 36 (Q): HA 3.670 3.670 4.103 -0.433 RESID 36 (Q): C 177.033 177.033 177.804 -0.771 RESID 36 (Q): CA 55.286 55.286 57.994 -2.708 RESID 36 (Q): CB 24.995 24.995 27.497 -2.502 RESID 36 (Q): H 8.008 8.008 8.393 -0.385 RESID 37 (E): N 118.330 118.330 121.398 -3.068 RESID 37 (E): HA 4.110 4.110 4.051 0.059 RESID 37 (E): C 174.792 174.792 178.450 -3.658 RESID 37 (E): CA 57.310 57.310 58.661 -1.351 RESID 37 (E): CB 26.750 26.750 29.711 -2.961 RESID 37 (E): H 7.950 7.950 7.648 0.302 RESID 38 (I): N 117.793 117.793 120.472 -2.679 RESID 38 (I): HA 3.520 3.520 3.732 -0.212 RESID 38 (I): C 177.814 177.814 176.938 0.876 RESID 38 (I): CA 62.950 62.950 64.010 -1.060 RESID 38 (I): CB 35.431 35.431 37.889 -2.458 RESID 38 (I): H 7.183 7.183 7.814 -0.631 RESID 39 (K): N 118.913 118.913 120.119 -1.206 RESID 39 (K): HA 3.690 3.690 3.911 -0.221 RESID 39 (K): C 175.474 175.474 178.343 -2.869 RESID 39 (K): CA 57.840 57.840 60.232 -2.392 RESID 39 (K): CB 29.360 29.360 31.979 -2.619 RESID 39 (K): H 6.984 6.984 7.697 -0.713 RESID 40 (D): N 119.237 119.237 118.274 0.963 RESID 40 (D): HA 4.360 4.360 4.503 -0.143 RESID 40 (D): C 175.490 175.490 178.259 -2.769 RESID 40 (D): CA 54.637 54.637 56.601 -1.964 RESID 40 (D): CB 37.301 37.301 40.848 -3.547 RESID 40 (D): H 9.078 9.078 8.010 1.068 RESID 41 (E): N 122.263 122.263 119.334 2.929 RESID 41 (E): CA 55.929 55.929 58.963 -3.034 RESID 41 (E): CB 27.454 27.454 29.658 -2.204 RESID 41 (E): H 8.152 8.152 7.547 0.605 RESID 42 (I): HA 3.640 3.640 3.766 -0.126 RESID 42 (I): C 177.699 177.699 177.408 0.291 RESID 42 (I): CA 62.800 62.800 64.733 -1.933 RESID 42 (I): CB 33.800 33.800 37.198 -3.398 RESID 42 (I): H 8.330 8.330 7.883 0.447 RESID 43 (N): N 119.200 119.200 118.281 0.919 RESID 43 (N): HA 4.150 4.150 4.327 -0.177 RESID 43 (N): C 178.830 178.830 176.447 2.383 RESID 43 (N): CA 51.800 51.800 55.918 -4.118 RESID 43 (N): CB 35.800 35.800 38.338 -2.538 RESID 43 (N): H 8.080 8.080 7.996 0.084 RESID 44 (K): N 121.577 121.577 120.347 1.230 RESID 44 (K): HA 4.050 4.050 4.030 0.020 RESID 44 (K): C 178.187 178.187 178.401 -0.214 RESID 44 (K): CA 57.300 57.300 59.588 -2.288 RESID 44 (K): CB 30.152 30.152 32.439 -2.287 RESID 44 (K): H 7.958 7.958 7.526 0.432 RESID 45 (I): N 121.849 121.849 115.097 6.752 RESID 45 (I): HA 3.790 3.790 3.842 -0.052 RESID 45 (I): C 176.264 176.264 177.758 -1.494 RESID 45 (I): CA 63.600 63.600 64.251 -0.651 RESID 45 (I): CB 35.405 35.405 37.477 -2.072 RESID 45 (I): H 8.296 8.296 7.779 0.517 RESID 46 (K): N 119.213 119.213 120.723 -1.510 RESID 46 (K): HA 3.700 3.700 3.855 -0.155 RESID 46 (K): C 175.165 175.165 178.124 -2.959 RESID 46 (K): CA 58.100 58.100 59.340 -1.240 RESID 46 (K): CB 29.909 29.909 31.979 -2.070 RESID 46 (K): H 8.277 8.277 7.265 1.012 RESID 47 (A): N 122.073 122.073 120.509 1.564 RESID 47 (A): HA 4.140 4.140 4.052 0.088 RESID 47 (A): C 173.625 173.625 179.757 -6.132 RESID 47 (A): CA 52.459 52.459 54.882 -2.423 RESID 47 (A): CB 15.381 15.381 18.352 -2.971 RESID 47 (A): H 7.736 7.736 7.541 0.195 RESID 48 (N): N 120.090 120.090 116.223 3.867 RESID 48 (N): HA 4.550 4.550 4.410 0.140 RESID 48 (N): C 177.199 177.199 176.571 0.628 RESID 48 (N): CA 53.000 53.000 55.221 -2.221 RESID 48 (N): CB 35.100 35.100 38.536 -3.436 RESID 48 (N): H 8.828 8.828 8.314 0.514 RESID 49 (A): N 124.166 124.166 122.326 1.840 RESID 49 (A): HA 3.720 3.720 4.134 -0.414 RESID 49 (A): C 175.762 175.762 179.561 -3.799 RESID 49 (A): CA 53.178 53.178 54.254 -1.076 RESID 49 (A): CB 14.275 14.275 18.993 -4.718 RESID 49 (A): H 9.345 9.345 7.628 1.717 RESID 50 (K): N 117.253 117.253 118.081 -0.828 RESID 50 (K): HA 4.110 4.110 3.919 0.191 RESID 50 (K): C 174.277 174.277 178.946 -4.669 RESID 50 (K): CA 56.616 56.616 58.840 -2.224 RESID 50 (K): CB 29.478 29.478 31.720 -2.242 RESID 50 (K): H 7.442 7.442 7.516 -0.074 RESID 51 (K): N 120.250 120.250 117.265 2.985 RESID 51 (K): HA 4.020 4.020 4.220 -0.200 RESID 51 (K): C 176.318 176.318 178.140 -1.822 RESID 51 (K): CA 56.515 56.515 56.445 0.070 RESID 51 (K): CB 29.650 29.650 31.625 -1.975 RESID 51 (K): H 7.511 7.511 7.573 -0.062 RESID 52 (E): N 115.902 115.902 118.189 -2.287 RESID 52 (E): HA 4.130 4.130 3.932 0.198 RESID 52 (E): C 178.267 178.267 177.993 0.274 RESID 52 (E): CA 53.549 53.549 57.398 -3.849 RESID 52 (E): CB 26.856 26.856 29.311 -2.455 RESID 52 (E): H 7.833 7.833 7.824 0.009 RESID 53 (G): N 108.227 108.227 107.767 0.460 RESID 53 (G): C 180.364 180.364 174.781 5.583 RESID 53 (G): CA 43.550 43.550 46.092 -2.542 RESID 53 (G): H 7.654 7.654 7.691 -0.037 RESID 54 (V): N 121.579 121.579 121.253 0.326 RESID 54 (V): HA 4.010 4.010 3.920 0.090 RESID 54 (V): C 179.352 179.352 175.623 3.729 RESID 54 (V): CA 58.692 58.692 62.693 -4.001 RESID 54 (V): CB 31.200 31.200 33.185 -1.985 RESID 54 (V): H 8.075 8.075 7.424 0.651 RESID 55 (K): N 127.601 127.601 125.585 2.016 RESID 55 (K): HA 4.230 4.230 4.320 -0.090 RESID 55 (K): C 176.994 176.994 177.564 -0.570 RESID 55 (K): CA 53.706 53.706 56.522 -2.816 RESID 55 (K): CB 29.652 29.652 32.047 -2.395 RESID 55 (K): H 8.608 8.608 8.405 0.203 RESID 56 (F): N 126.038 126.038 128.392 -2.354 RESID 56 (F): HA 4.300 4.300 4.325 -0.025 RESID 56 (F): C 176.657 176.657 177.014 -0.357 RESID 56 (F): CA 58.862 58.862 61.828 -2.966 RESID 56 (F): CB 35.934 35.934 39.439 -3.505 RESID 56 (F): H 8.780 8.780 8.594 0.186 RESID 57 (E): N 118.728 118.728 117.563 1.165 RESID 57 (E): HA 4.100 4.100 4.076 0.024 RESID 57 (E): C 177.818 177.818 177.820 -0.002 RESID 57 (E): CA 56.336 56.336 59.292 -2.956 RESID 57 (E): CB 26.057 26.057 28.474 -2.417 RESID 57 (E): H 9.282 9.282 9.051 0.231 RESID 58 (A): N 121.615 121.615 121.757 -0.142 RESID 58 (A): HA 4.100 4.100 4.289 -0.189 RESID 58 (A): C 175.348 175.348 178.908 -3.560 RESID 58 (A): CA 51.500 51.500 53.761 -2.261 RESID 58 (A): CB 16.003 16.003 18.481 -2.478 RESID 58 (A): H 8.049 8.049 7.673 0.376 RESID 59 (F): N 115.057 115.057 118.852 -3.795 RESID 59 (F): HA 3.840 3.840 4.003 -0.163 RESID 59 (F): C 178.421 178.421 176.130 2.291 RESID 59 (F): CA 58.900 58.900 60.066 -1.166 RESID 59 (F): CB 35.837 35.837 38.269 -2.432 RESID 59 (F): H 7.967 7.967 8.550 -0.583 RESID 60 (T): N 107.477 107.477 112.936 -5.459 RESID 60 (T): HA 4.290 4.290 3.648 0.642 RESID 60 (T): C 180.143 180.143 175.331 4.812 RESID 60 (T): CA 58.951 58.951 64.873 -5.922 RESID 60 (T): CB 66.966 66.966 68.824 -1.858 RESID 60 (T): H 7.296 7.296 7.378 -0.082 RESID 61 (N): N 120.734 120.734 116.197 4.537 RESID 61 (N): HA 4.740 4.740 4.846 -0.106 RESID 61 (N): C 179.104 179.104 176.573 2.531 RESID 61 (N): CA 50.836 50.836 54.012 -3.176 RESID 61 (N): CB 36.204 36.204 39.201 -2.997 RESID 61 (N): H 7.689 7.689 7.979 -0.290 RESID 62 (T): N 115.239 115.239 117.769 -2.530 RESID 62 (T): HA 4.260 4.260 4.046 0.214 RESID 62 (T): C 179.728 179.728 175.221 4.507 RESID 62 (T): CA 59.822 59.822 66.438 -6.616 RESID 62 (T): CB 66.657 66.657 68.788 -2.131 RESID 62 (T): H 8.231 8.231 8.691 -0.460 RESID 63 (Q): N 122.551 122.551 119.603 2.948 RESID 63 (Q): HA 4.370 4.370 3.999 0.371 RESID 63 (Q): C 178.467 178.467 177.287 1.180 RESID 63 (Q): CA 53.584 53.584 58.225 -4.641 RESID 63 (Q): CB 26.500 26.500 27.590 -1.090 RESID 63 (Q): H 8.358 8.358 8.439 -0.081 RESID 64 (T): N 114.977 114.977 114.402 0.575 RESID 64 (T): HA 4.200 4.200 4.420 -0.220 RESID 64 (T): C 179.482 179.482 176.466 3.016 RESID 64 (T): CA 59.945 59.945 64.305 -4.361 RESID 64 (T): CB 67.000 67.000 69.546 -2.546 RESID 64 (T): H 8.131 8.131 7.445 0.686 RESID 65 (G): N 111.511 111.511 110.190 1.321 RESID 65 (G): C 180.440 180.440 175.599 4.841 RESID 65 (G): CA 43.091 43.091 46.778 -3.687 RESID 65 (G): H 8.436 8.436 7.861 0.575 RESID 66 (S): N 115.487 115.487 117.416 -1.929 RESID 66 (S): HA 4.380 4.380 4.129 0.251 RESID 66 (S): C 180.102 180.102 176.448 3.654 RESID 66 (S): CA 56.000 56.000 61.100 -5.100 RESID 66 (S): CB 61.229 61.229 63.002 -1.773 RESID 66 (S): H 8.091 8.091 7.987 0.104 RESID 67 (K): N 122.631 122.631 119.317 3.314 RESID 67 (K): HA 4.310 4.310 4.065 0.245 RESID 67 (K): C 177.846 177.846 178.641 -0.795 RESID 67 (K): CA 53.702 53.702 58.650 -4.948 RESID 67 (K): CB 30.097 30.097 32.527 -2.430 RESID 67 (K): H 8.202 8.202 7.859 0.343 RESID 68 (I): N 121.396 121.396 118.124 3.272 RESID 68 (I): HA 4.080 4.080 4.103 -0.023 RESID 68 (I): C 178.368 178.368 177.676 0.692 RESID 68 (I): CA 59.100 59.100 62.233 -3.133 RESID 68 (I): CB 35.828 35.828 38.172 -2.344 RESID 68 (I): H 8.052 8.052 7.648 0.404 RESID 69 (S): N 118.084 118.084 115.594 2.490 RESID 69 (S): HA 4.380 4.380 4.238 0.142 RESID 69 (S): C 180.397 180.397 175.486 4.911 RESID 69 (S): CA 56.001 56.001 60.917 -4.916 RESID 69 (S): CB 61.393 61.393 63.171 -1.778 RESID 69 (S): H 8.096 8.096 8.551 -0.455 RESID 70 (E): N 122.218 122.218 116.143 6.075 RESID 70 (E): HA 4.310 4.310 4.004 0.306 RESID 70 (E): CA 53.890 53.890 58.570 -4.680 RESID 70 (E): CB 27.454 27.454 28.199 -0.745 RESID 70 (E): H 8.228 8.228 8.411 -0.183 RESID 71 (K): N 117.950 117.950 119.130 -1.180 RESID 71 (K): H 8.230 8.230 7.581 0.649 RESID 72 (P): HA 4.160 4.160 4.675 -0.515 RESID 72 (P): C 175.983 175.983 177.170 -1.187 RESID 72 (P): CA 62.156 62.156 63.345 -1.189 RESID 72 (P): CB 28.879 28.879 31.635 -2.756 RESID 73 (E): N 118.365 118.365 119.247 -0.882 RESID 73 (E): HA 3.720 3.720 4.038 -0.318 RESID 73 (E): C 177.402 177.402 177.977 -0.575 RESID 73 (E): CA 57.655 57.655 59.154 -1.499 RESID 73 (E): CB 26.304 26.304 28.777 -2.473 RESID 73 (E): H 8.874 8.874 8.892 -0.018 RESID 74 (F): N 118.894 118.894 120.751 -1.857 RESID 74 (F): HA 4.060 4.060 4.239 -0.179 RESID 74 (F): C 177.253 177.253 176.687 0.566 RESID 74 (F): CA 58.623 58.623 60.668 -2.045 RESID 74 (F): CB 36.337 36.337 38.772 -2.435 RESID 74 (F): H 7.649 7.649 7.592 0.057 RESID 75 (I): N 118.476 118.476 119.095 -0.619 RESID 75 (I): HA 3.170 3.170 2.827 0.343 RESID 75 (I): C 177.522 177.522 177.743 -0.221 RESID 75 (I): CA 61.438 61.438 64.543 -3.104 RESID 75 (I): CB 35.276 35.276 37.641 -2.365 RESID 75 (I): H 7.156 7.156 7.369 -0.213 RESID 76 (L): N 118.053 118.053 119.853 -1.800 RESID 76 (L): HA 4.090 4.090 4.010 0.080 RESID 76 (L): C 175.634 175.634 179.190 -3.556 RESID 76 (L): CA 55.443 55.443 57.138 -1.695 RESID 76 (L): CB 39.885 39.885 40.410 -0.525 RESID 76 (L): H 7.665 7.665 7.602 0.063 RESID 77 (K): N 115.154 115.154 119.546 -4.392 RESID 77 (K): HA 4.200 4.200 3.878 0.322 RESID 77 (K): C 177.832 177.832 178.768 -0.936 RESID 77 (K): CA 54.500 54.500 59.823 -5.323 RESID 77 (K): CB 30.100 30.100 32.192 -2.092 RESID 77 (K): H 8.074 8.074 8.067 0.007 RESID 78 (A): N 124.124 124.124 121.682 2.442 RESID 78 (A): HA 4.060 4.060 4.105 -0.045 RESID 78 (A): C 176.687 176.687 179.434 -2.747 RESID 78 (A): CA 52.300 52.300 54.985 -2.685 RESID 78 (A): CB 15.700 15.700 18.136 -2.436 RESID 78 (A): H 8.117 8.117 7.445 0.672 RESID 79 (K): N 117.300 117.300 118.489 -1.189 RESID 79 (K): HA 4.180 4.180 3.936 0.244 RESID 79 (K): CA 50.784 50.784 59.824 -9.040 RESID 79 (K): CB 35.983 35.983 32.383 3.600 RESID 79 (K): H 8.230 8.230 7.605 0.625 RESID 80 (I): N 117.900 117.900 114.852 3.048 RESID 80 (I): HA 3.530 3.530 3.988 -0.458 RESID 80 (I): C 176.589 176.589 177.596 -1.007 RESID 80 (I): CA 63.441 63.441 64.603 -1.163 RESID 80 (I): CB 35.732 35.732 37.693 -1.960 RESID 80 (I): H 7.930 7.930 7.965 -0.035 RESID 81 (K): N 120.759 120.759 119.934 0.825 RESID 81 (K): HA 4.100 4.100 4.103 -0.003 RESID 81 (K): C 175.872 175.872 178.991 -3.119 RESID 81 (K): CA 56.558 56.558 59.043 -2.485 RESID 81 (K): CB 29.031 29.031 32.159 -3.128 RESID 81 (K): H 7.809 7.809 7.922 -0.113 RESID 82 (A): N 120.468 120.468 122.739 -2.271 RESID 82 (A): HA 3.830 3.830 4.273 -0.443 RESID 82 (A): C 175.208 175.208 179.325 -4.117 RESID 82 (A): CA 53.000 53.000 54.630 -1.630 RESID 82 (A): CB 15.707 15.707 18.611 -2.904 RESID 82 (A): H 8.176 8.176 8.278 -0.102 RESID 83 (I): N 118.060 118.060 119.007 -0.947 RESID 83 (I): HA 3.420 3.420 3.602 -0.182 RESID 83 (I): CA 63.692 63.692 65.045 -1.353 RESID 83 (I): CB 35.110 35.110 37.840 -2.730 RESID 83 (I): H 8.437 8.437 7.981 0.456 RESID 84 (Q): N 119.720 119.720 118.846 0.874 RESID 84 (Q): HA 4.020 4.020 4.033 -0.013 RESID 84 (Q): C 174.979 174.979 178.774 -3.795 RESID 84 (Q): CA 57.000 57.000 59.003 -2.003 RESID 84 (Q): CB 25.507 25.507 28.074 -2.567 RESID 84 (Q): H 8.037 8.037 8.058 -0.021 RESID 85 (V): N 118.966 118.966 118.956 0.010 RESID 85 (V): HA 3.660 3.660 3.790 -0.130 RESID 85 (V): C 175.691 175.691 177.664 -1.973 RESID 85 (V): CA 63.969 63.969 65.270 -1.301 RESID 85 (V): CB 29.001 29.001 31.065 -2.064 RESID 85 (V): H 7.746 7.746 7.696 0.050 RESID 86 (A): N 124.438 124.438 122.344 2.094 RESID 86 (A): HA 4.150 4.150 4.204 -0.054 RESID 86 (A): C 175.344 175.344 179.556 -4.212 RESID 86 (A): CA 52.448 52.448 55.201 -2.753 RESID 86 (A): CB 16.273 16.273 18.192 -1.919 RESID 86 (A): H 8.526 8.526 8.310 0.216 RESID 87 (E): N 118.476 118.476 119.039 -0.563 RESID 87 (E): HA 4.030 4.030 4.060 -0.030 RESID 87 (E): C 176.035 176.035 178.256 -2.221 RESID 87 (E): CA 56.700 56.700 59.129 -2.429 RESID 87 (E): CB 25.400 25.400 29.030 -3.630 RESID 87 (E): H 9.083 9.083 7.981 1.102 RESID 88 (R): N 118.853 118.853 118.308 0.545 RESID 88 (R): HA 4.030 4.030 4.272 -0.242 RESID 88 (R): C 175.522 175.522 177.780 -2.258 RESID 88 (R): CA 57.618 57.618 57.342 0.276 RESID 88 (R): CB 27.608 27.608 30.512 -2.904 RESID 88 (R): H 7.408 7.408 7.692 -0.284 RESID 89 (F): N 121.409 121.409 121.623 -0.214 RESID 89 (F): HA 4.410 4.410 4.304 0.106 RESID 89 (F): C 179.187 179.187 177.417 1.770 RESID 89 (F): CA 58.100 58.100 61.527 -3.427 RESID 89 (F): CB 36.700 36.700 39.538 -2.838 RESID 89 (F): H 7.189 7.189 8.310 -1.121 RESID 90 (V): N 119.402 119.402 115.044 4.358 RESID 90 (V): HA 3.120 3.120 3.943 -0.823 RESID 90 (V): C 179.208 179.208 177.206 2.002 RESID 90 (V): CA 64.190 64.190 65.068 -0.878 RESID 90 (V): CB 28.784 28.784 31.305 -2.521 RESID 90 (V): H 8.101 8.101 7.729 0.372 RESID 91 (K): N 118.600 118.600 120.738 -2.138 RESID 91 (K): HA 3.800 3.800 4.085 -0.285 RESID 91 (K): C 176.409 176.409 178.352 -1.943 RESID 91 (K): CA 57.400 57.400 59.457 -2.057 RESID 91 (K): CB 29.800 29.800 32.029 -2.228 RESID 91 (K): H 7.930 7.930 7.621 0.309 RESID 92 (A): N 121.866 121.866 121.507 0.359 RESID 92 (A): HA 3.950 3.950 4.150 -0.200 RESID 92 (A): C 175.359 175.359 179.611 -4.252 RESID 92 (A): CA 53.083 53.083 54.723 -1.640 RESID 92 (A): CB 14.671 14.671 18.117 -3.446 RESID 92 (A): H 7.521 7.521 7.507 0.014 RESID 93 (I): N 119.093 119.093 116.765 2.328 RESID 93 (I): HA 3.390 3.390 3.937 -0.547 RESID 93 (I): C 177.295 177.295 177.241 0.054 RESID 93 (I): CA 60.240 60.240 63.107 -2.867 RESID 93 (I): CB 31.948 31.948 37.637 -5.689 RESID 93 (I): H 8.001 8.001 7.871 0.130 RESID 94 (K): N 116.932 116.932 119.207 -2.275 RESID 94 (K): HA 3.640 3.640 4.067 -0.427 RESID 94 (K): CA 58.815 58.815 59.919 -1.104 RESID 94 (K): CB 29.760 29.760 32.839 -3.079 RESID 94 (K): H 7.687 7.687 7.628 0.059 RESID 95 (E): N 117.800 117.800 119.420 -1.620 RESID 95 (E): HA 3.940 3.940 4.069 -0.129 RESID 95 (E): C 174.251 174.251 179.030 -4.779 RESID 95 (E): CA 56.700 56.700 59.209 -2.509 RESID 95 (E): CB 27.697 27.697 28.831 -1.135 RESID 95 (E): H 8.230 8.230 7.838 0.392 RESID 96 (E): N 118.069 118.069 119.188 -1.119 RESID 96 (E): HA 4.120 4.120 4.107 0.012 RESID 96 (E): C 175.679 175.679 177.678 -1.999 RESID 96 (E): CA 55.481 55.481 58.398 -2.917 RESID 96 (E): CB 25.962 25.962 29.439 -3.477 RESID 96 (E): H 8.702 8.702 8.274 0.428 RESID 97 (A): N 122.078 122.078 121.178 0.900 RESID 97 (A): HA 4.020 4.020 4.378 -0.358 RESID 97 (A): C 175.621 175.621 179.020 -3.399 RESID 97 (A): CA 53.670 53.670 54.233 -0.563 RESID 97 (A): CB 15.326 15.326 19.163 -3.837 RESID 97 (A): H 8.807 8.807 7.337 1.470 RESID 98 (E): N 115.627 115.627 117.497 -1.870 RESID 98 (E): HA 3.890 3.890 3.923 -0.033 RESID 98 (E): C 174.926 174.926 177.957 -3.031 RESID 98 (E): CA 56.542 56.542 59.282 -2.740 RESID 98 (E): CB 26.247 26.247 29.672 -3.425 RESID 98 (E): H 7.796 7.796 7.817 -0.021 RESID 99 (K): N 118.873 118.873 114.422 4.451 RESID 99 (K): HA 4.040 4.040 4.337 -0.297 RESID 99 (K): C 175.810 175.810 177.491 -1.681 RESID 99 (K): CA 57.200 57.200 57.231 -0.031 RESID 99 (K): CB 29.901 29.901 32.843 -2.942 RESID 99 (K): H 7.516 7.516 7.508 0.008 RESID 100 (L): N 118.728 118.728 122.723 -3.995 RESID 100 (L): HA 4.410 4.410 4.302 0.108 RESID 100 (L): C 176.374 176.374 177.611 -1.237 RESID 100 (L): CA 52.482 52.482 56.709 -4.227 RESID 100 (L): CB 40.000 40.000 42.190 -2.190 RESID 100 (L): H 7.660 7.660 7.926 -0.266 RESID 101 (K): N 121.987 121.987 118.341 3.646 RESID 101 (K): HA 3.970 3.970 3.789 0.180 RESID 101 (K): C 176.435 176.435 177.942 -1.507 RESID 101 (K): CA 58.000 58.000 59.202 -1.202 RESID 101 (K): CB 30.100 30.100 31.481 -1.381 RESID 101 (K): H 7.631 7.631 7.966 -0.335 RESID 102 (K): N 116.559 116.559 116.167 0.392 RESID 102 (K): HA 4.340 4.340 4.414 -0.074 RESID 102 (K): C 177.301 177.301 176.858 0.443 RESID 102 (K): CA 55.286 55.286 56.996 -1.710 RESID 102 (K): CB 29.802 29.802 32.361 -2.559 RESID 102 (K): H 8.240 8.240 8.288 -0.048 RESID 103 (S): N 112.546 112.546 115.418 -2.872 RESID 103 (S): HA 4.550 4.550 4.611 -0.061 RESID 103 (S): C 179.309 179.309 173.938 5.371 RESID 103 (S): CA 56.000 56.000 58.927 -2.927 RESID 103 (S): CB 61.900 61.900 62.851 -0.951 RESID 103 (S): H 7.877 7.877 8.046 -0.169 RESID 104 (G): N 111.508 111.508 108.582 2.926 RESID 104 (G): C 181.255 181.255 173.657 7.598 RESID 104 (G): CA 43.236 43.236 45.445 -2.209 RESID 104 (G): H 8.529 8.529 7.913 0.616 RESID 105 (S): N 115.615 115.615 115.288 0.327 RESID 105 (S): HA 4.670 4.670 4.116 0.554 RESID 105 (S): C 180.163 180.163 175.439 4.724 RESID 105 (S): CA 54.506 54.506 59.146 -4.640 RESID 105 (S): CB 62.200 62.200 63.388 -1.188 RESID 105 (S): H 7.680 7.680 7.700 -0.020 RESID 106 (S): N 117.767 117.767 120.263 -2.496 RESID 106 (S): HA 4.430 4.430 4.163 0.267 RESID 106 (S): C 178.289 178.289 176.573 1.716 RESID 106 (S): CA 58.200 58.200 60.440 -2.240 RESID 106 (S): CB 60.505 60.505 63.196 -2.691 RESID 106 (S): H 8.754 8.754 8.856 -0.102 RESID 107 (G): N 109.025 109.025 109.405 -0.380 RESID 107 (G): C 178.538 178.538 176.044 2.494 RESID 107 (G): CA 43.706 43.706 46.298 -2.592 RESID 107 (G): H 8.369 8.369 7.757 0.612 RESID 108 (A): N 124.997 124.997 125.618 -0.621 RESID 108 (A): HA 3.860 3.860 4.132 -0.272 RESID 108 (A): C 176.308 176.308 178.998 -2.690 RESID 108 (A): CA 51.691 51.691 54.523 -2.832 RESID 108 (A): CB 15.365 15.365 18.202 -2.837 RESID 108 (A): H 7.682 7.682 7.800 -0.118 RESID 109 (F): N 116.834 116.834 118.290 -1.456 RESID 109 (F): HA 4.380 4.380 4.159 0.221 RESID 109 (F): C 176.295 176.295 177.040 -0.745 RESID 109 (F): CA 58.200 58.200 60.173 -1.973 RESID 109 (F): CB 34.900 34.900 39.074 -4.174 RESID 109 (F): H 6.899 6.899 7.886 -0.987 RESID 110 (S): N 115.486 115.486 115.709 -0.223 RESID 110 (S): HA 4.260 4.260 4.081 0.179 RESID 110 (S): C 178.371 178.371 176.557 1.814 RESID 110 (S): CA 59.700 59.700 61.883 -2.183 RESID 110 (S): CB 59.700 59.700 62.492 -2.792 RESID 110 (S): H 8.635 8.635 8.130 0.505 RESID 111 (A): N 122.463 122.463 124.002 -1.539 RESID 111 (A): HA 4.310 4.310 3.996 0.314 RESID 111 (A): C 173.398 173.398 179.691 -6.293 RESID 111 (A): CA 52.315 52.315 54.935 -2.620 RESID 111 (A): CB 15.700 15.700 18.226 -2.526 RESID 111 (A): H 7.369 7.369 7.456 -0.087 RESID 112 (M): N 118.520 118.520 117.792 0.728 RESID 112 (M): HA 3.910 3.910 4.090 -0.180 RESID 112 (M): CA 58.135 58.135 58.356 -0.222 RESID 112 (M): CB 30.060 30.060 32.306 -2.245 RESID 112 (M): H 7.855 7.855 7.488 0.367 RESID 113 (Y): HA 4.170 4.170 3.752 0.418 RESID 113 (Y): CA 59.500 59.500 61.176 -1.676 RESID 113 (Y): CB 35.400 35.400 37.802 -2.402 RESID 114 (D): N 119.200 119.200 119.911 -0.711 RESID 114 (D): HA 4.140 4.140 4.125 0.015 RESID 114 (D): CA 54.900 54.900 57.041 -2.141 RESID 114 (D): CB 37.000 37.000 40.175 -3.175 RESID 114 (D): H 8.400 8.400 8.420 -0.020 RESID 115 (L): N 119.800 119.800 119.202 0.598 RESID 115 (L): HA 4.180 4.180 3.926 0.254 RESID 115 (L): C 176.370 176.370 178.881 -2.511 RESID 115 (L): CA 55.332 55.332 57.234 -1.902 RESID 115 (L): CB 40.198 40.198 41.736 -1.538 RESID 115 (L): H 7.560 7.560 7.266 0.294 RESID 116 (M): N 118.561 118.561 117.088 1.473 RESID 116 (M): HA 3.970 3.970 4.092 -0.122 RESID 116 (M): CA 58.631 58.631 57.848 0.783 RESID 116 (M): CB 31.500 31.500 31.839 -0.339 RESID 116 (M): H 7.765 7.765 8.063 -0.298 RESID 117 (I): N 120.300 120.300 114.000 6.300 RESID 117 (I): HA 3.630 3.630 3.992 -0.362 RESID 117 (I): C 175.573 175.573 177.109 -1.536 RESID 117 (I): CA 59.500 59.500 63.061 -3.561 RESID 117 (I): CB 33.200 33.200 39.024 -5.824 RESID 117 (I): H 8.100 8.100 7.180 0.920 RESID 118 (D): N 121.732 121.732 120.748 0.984 RESID 118 (D): HA 4.290 4.290 4.390 -0.100 RESID 118 (D): C 175.355 175.355 178.685 -3.330 RESID 118 (D): CA 55.300 55.300 57.122 -1.822 RESID 118 (D): CB 39.000 39.000 41.173 -2.173 RESID 118 (D): H 8.159 8.159 7.766 0.393 RESID 119 (V): N 109.788 109.788 119.429 -9.641 RESID 119 (V): HA 3.770 3.770 4.091 -0.321 RESID 119 (V): C 178.488 178.488 177.056 1.432 RESID 119 (V): CA 61.174 61.174 63.933 -2.759 RESID 119 (V): CB 28.800 28.800 31.840 -3.040 RESID 119 (V): H 7.857 7.857 8.335 -0.478 RESID 120 (S): N 117.284 117.284 115.919 1.365 RESID 120 (S): HA 3.890 3.890 4.213 -0.323 RESID 120 (S): C 180.093 180.093 176.408 3.685 RESID 120 (S): CA 60.800 60.800 60.708 0.092 RESID 120 (S): CB 60.800 60.800 62.413 -1.613 RESID 120 (S): H 7.539 7.539 7.888 -0.349 RESID 121 (K): N 119.276 119.276 121.366 -2.090 RESID 121 (K): HA 4.180 4.180 4.271 -0.091 RESID 121 (K): CA 58.745 58.745 60.193 -1.448 RESID 121 (K): CB 26.718 26.718 30.474 -3.756 RESID 121 (K): H 6.877 6.877 7.519 -0.642 RESID 122 (P): HA 4.430 4.430 4.250 0.180 RESID 122 (P): C 176.630 176.630 178.498 -1.868 RESID 122 (P): CA 62.952 62.952 65.592 -2.640 RESID 122 (P): CB 27.346 27.346 31.452 -4.106 RESID 123 (L): N 113.839 113.839 119.534 -5.695 RESID 123 (L): HA 3.970 3.970 3.957 0.013 RESID 123 (L): C 176.000 176.000 178.136 -2.136 RESID 123 (L): CA 54.999 54.999 58.191 -3.192 RESID 123 (L): CB 37.700 37.700 41.714 -4.014 RESID 123 (L): H 6.715 6.715 7.905 -1.190 RESID 124 (E): N 120.000 120.000 118.450 1.550 RESID 124 (E): HA 4.110 4.110 3.868 0.242 RESID 124 (E): C 173.219 173.219 178.936 -5.717 RESID 124 (E): CA 57.000 57.000 59.089 -2.089 RESID 124 (E): CB 26.700 26.700 29.009 -2.309 RESID 124 (E): H 8.025 8.025 7.751 0.274 RESID 125 (E): N 120.313 120.313 118.191 2.122 RESID 125 (E): HA 3.990 3.990 4.113 -0.123 RESID 125 (E): C 177.734 177.734 178.008 -0.274 RESID 125 (E): CA 56.583 56.583 58.711 -2.128 RESID 125 (E): CB 26.738 26.738 29.548 -2.810 RESID 125 (E): H 7.821 7.821 8.296 -0.475 RESID 126 (I): N 108.644 108.644 116.075 -7.431 RESID 126 (I): HA 4.220 4.220 4.244 -0.024 RESID 126 (I): C 180.624 180.624 174.864 5.760 RESID 126 (I): CA 56.496 56.496 59.781 -3.284 RESID 126 (I): CB 35.962 35.962 39.897 -3.935 RESID 126 (I): H 6.930 6.930 8.020 -1.090 RESID 127 (G): N 103.229 103.229 108.949 -5.720 RESID 127 (G): C 179.309 179.309 174.553 4.756 RESID 127 (G): CA 43.286 43.286 45.882 -2.596 RESID 127 (G): H 7.371 7.371 7.779 -0.408 RESID 128 (I): N 122.701 122.701 117.111 5.590 RESID 128 (I): HA 4.110 4.110 4.043 0.067 RESID 128 (I): C 180.818 180.818 176.160 4.658 RESID 128 (I): CA 57.311 57.311 60.617 -3.306 RESID 128 (I): CB 30.304 30.304 38.645 -8.341 RESID 128 (I): H 8.001 8.001 7.931 0.070 RESID 129 (Q): N 122.400 122.400 118.508 3.892 RESID 129 (Q): HA 4.020 4.020 3.988 0.032 RESID 129 (Q): C 177.999 177.999 175.593 2.406 RESID 129 (Q): CA 55.200 55.200 57.419 -2.219 RESID 129 (Q): CB 26.552 26.552 26.522 0.030 RESID 129 (Q): H 7.563 7.563 8.580 -1.017 RESID 130 (K): N 116.060 116.060 119.652 -3.592 RESID 130 (K): HA 4.140 4.140 4.149 -0.009 RESID 130 (K): C 177.411 177.411 178.592 -1.181 RESID 130 (K): CA 54.500 54.500 58.161 -3.661 RESID 130 (K): CB 26.748 26.748 32.243 -5.495 RESID 130 (K): H 9.302 9.302 8.010 1.292 RESID 131 (M): N 119.708 119.708 117.924 1.784 RESID 131 (M): HA 4.380 4.380 4.170 0.210 RESID 131 (M): C 177.362 177.362 178.504 -1.142 RESID 131 (M): CA 55.550 55.550 57.713 -2.163 RESID 131 (M): CB 29.547 29.547 32.159 -2.612 RESID 131 (M): H 7.455 7.455 7.803 -0.348 RESID 132 (T): N 115.600 115.600 108.726 6.874 RESID 132 (T): HA 4.040 4.040 4.054 -0.014 RESID 132 (T): C 177.515 177.515 176.620 0.895 RESID 132 (T): CA 65.500 65.500 64.827 0.673 RESID 132 (T): CB 64.800 64.800 68.536 -3.736 RESID 132 (T): H 9.442 9.442 7.445 1.997 RESID 133 (G): N 108.898 108.898 109.706 -0.808 RESID 133 (G): C 178.860 178.860 175.878 2.982 RESID 133 (G): CA 44.500 44.500 46.786 -2.286 RESID 133 (G): H 7.962 7.962 7.550 0.412 RESID 134 (T): N 119.852 119.852 117.868 1.984 RESID 134 (T): C 178.184 178.184 176.010 2.174 RESID 134 (T): CA 64.800 64.800 66.037 -1.237 RESID 134 (T): CB 66.537 66.537 68.624 -2.087 RESID 134 (T): H 8.007 8.007 7.804 0.203 RESID 135 (V): N 122.574 122.574 120.708 1.866 RESID 135 (V): HA 3.490 3.490 3.800 -0.310 RESID 135 (V): C 177.397 177.397 177.961 -0.564 RESID 135 (V): CA 64.745 64.745 66.806 -2.061 RESID 135 (V): CB 29.440 29.440 30.979 -1.539 RESID 135 (V): H 7.614 7.614 7.331 0.283 RESID 136 (K): N 118.311 118.311 120.620 -2.309 RESID 136 (K): HA 4.300 4.300 4.082 0.218 RESID 136 (K): C 174.212 174.212 178.975 -4.763 RESID 136 (K): CA 57.617 57.617 59.934 -2.317 RESID 136 (K): CB 30.110 30.110 32.199 -2.088 RESID 136 (K): H 8.343 8.343 7.665 0.678 RESID 137 (E): N 118.896 118.896 119.548 -0.652 RESID 137 (E): HA 3.980 3.980 4.375 -0.395 RESID 137 (E): C 174.759 174.759 178.796 -4.037 RESID 137 (E): CA 56.700 56.700 58.964 -2.264 RESID 137 (E): CB 26.345 26.345 29.692 -3.347 RESID 137 (E): H 8.784 8.784 7.679 1.105 RESID 138 (A): N 122.679 122.679 121.643 1.036 RESID 138 (A): HA 4.130 4.130 4.098 0.032 RESID 138 (A): C 174.800 174.800 179.448 -4.648 RESID 138 (A): CA 52.492 52.492 54.899 -2.407 RESID 138 (A): CB 15.902 15.902 18.125 -2.223 RESID 138 (A): H 7.798 7.798 8.228 -0.430 RESID 139 (A): N 120.505 120.505 121.239 -0.734 RESID 139 (A): HA 4.270 4.270 4.315 -0.045 RESID 139 (A): C 176.113 176.113 179.365 -3.252 RESID 139 (A): CA 50.336 50.336 54.556 -4.220 RESID 139 (A): CB 15.918 15.918 18.531 -2.613 RESID 139 (A): H 7.892 7.892 7.904 -0.012 RESID 140 (Q): N 115.506 115.506 116.970 -1.464 RESID 140 (Q): HA 3.960 3.960 4.051 -0.091 RESID 140 (Q): C 177.350 177.350 177.744 -0.394 RESID 140 (Q): CA 54.984 54.984 58.195 -3.211 RESID 140 (Q): CB 26.000 26.000 28.796 -2.796 RESID 140 (Q): H 7.345 7.345 7.664 -0.319 RESID 141 (K): N 117.947 117.947 118.188 -0.241 RESID 141 (K): HA 4.200 4.200 4.358 -0.158 RESID 141 (K): C 177.315 177.315 176.810 0.505 RESID 141 (K): CA 55.359 55.359 57.196 -1.837 RESID 141 (K): CB 30.769 30.769 33.174 -2.405 RESID 141 (K): H 7.101 7.101 7.738 -0.637 RESID 142 (T): N 110.963 110.963 113.436 -2.473 RESID 142 (T): HA 4.590 4.590 4.806 -0.216 RESID 142 (T): CA 52.532 52.532 58.876 -6.344 RESID 142 (T): CB 67.827 67.827 69.139 -1.312 RESID 142 (T): H 7.976 7.976 8.137 -0.162 RESID 143 (P): HA 4.480 4.480 4.391 0.089 RESID 143 (P): C 176.747 176.747 176.536 0.211 RESID 143 (P): CA 60.100 60.100 62.761 -2.661 RESID 143 (P): CB 30.263 30.263 32.776 -2.513 RESID 144 (A): N 125.820 125.820 123.043 2.777 RESID 144 (A): HA 3.980 3.980 4.188 -0.208 RESID 144 (A): C 179.458 179.458 176.806 2.652 RESID 144 (A): CA 49.135 49.135 51.875 -2.740 RESID 144 (A): CB 15.030 15.030 18.623 -3.593 RESID 144 (A): H 8.514 8.514 8.205 0.309 RESID 145 (T): N 103.900 103.900 108.459 -4.559 RESID 145 (T): HA 4.420 4.420 4.131 0.289 RESID 145 (T): C 180.482 180.482 173.450 7.032 RESID 145 (T): CA 58.494 58.494 60.817 -2.323 RESID 145 (T): CB 67.100 67.100 69.123 -2.023 RESID 145 (T): H 7.369 7.369 7.535 -0.166 RESID 146 (T): N 108.100 108.100 114.695 -6.595 RESID 146 (T): HA 4.230 4.230 4.474 -0.244 RESID 146 (T): C 181.578 181.578 173.757 7.821 RESID 146 (T): CA 56.287 56.287 61.098 -4.811 RESID 146 (T): CB 70.627 70.627 72.021 -1.394 RESID 146 (T): H 7.085 7.085 6.995 0.090 RESID 147 (A): N 123.948 123.948 125.742 -1.794 RESID 147 (A): HA 3.140 3.140 3.908 -0.768 RESID 147 (A): C 176.068 176.068 178.834 -2.766 RESID 147 (A): CA 52.485 52.485 55.210 -2.725 RESID 147 (A): CB 16.219 16.219 18.367 -2.148 RESID 147 (A): H 8.020 8.020 8.802 -0.782 RESID 148 (D): N 114.252 114.252 119.398 -5.146 RESID 148 (D): HA 4.180 4.180 4.425 -0.245 RESID 148 (D): C 175.290 175.290 178.716 -3.426 RESID 148 (D): CA 54.744 54.744 57.010 -2.266 RESID 148 (D): CB 37.228 37.228 39.680 -2.452 RESID 148 (D): H 8.070 8.070 8.637 -0.567 RESID 149 (G): N 110.182 110.182 108.663 1.519 RESID 149 (G): C 180.321 180.321 176.505 3.816 RESID 149 (G): CA 44.367 44.367 46.974 -2.607 RESID 149 (G): H 7.936 7.936 8.248 -0.312 RESID 150 (I): N 119.979 119.979 123.320 -3.341 RESID 150 (I): HA 3.780 3.780 3.566 0.214 RESID 150 (I): C 176.836 176.836 177.936 -1.100 RESID 150 (I): CA 58.920 58.920 65.551 -6.631 RESID 150 (I): CB 32.040 32.040 37.875 -5.835 RESID 150 (I): H 7.529 7.529 7.565 -0.036 RESID 151 (I): N 120.175 120.175 118.695 1.480 RESID 151 (I): HA 3.350 3.350 3.572 -0.222 RESID 151 (I): C 177.776 177.776 177.838 -0.062 RESID 151 (I): CA 64.124 64.124 65.069 -0.945 RESID 151 (I): CB 35.434 35.434 37.671 -2.237 RESID 151 (I): H 8.388 8.388 8.092 0.296 RESID 152 (A): N 122.124 122.124 121.607 0.517 RESID 152 (A): HA 4.150 4.150 4.168 -0.018 RESID 152 (A): C 173.220 173.220 179.785 -6.565 RESID 152 (A): CA 52.479 52.479 54.611 -2.132 RESID 152 (A): CB 15.454 15.454 18.518 -3.064 RESID 152 (A): H 7.666 7.666 7.177 0.489 RESID 153 (I): N 123.049 123.049 120.284 2.765 RESID 153 (I): HA 3.570 3.570 3.684 -0.114 RESID 153 (I): C 176.921 176.921 178.510 -1.589 RESID 153 (I): CA 63.000 63.000 64.990 -1.990 RESID 153 (I): CB 36.671 36.671 37.626 -0.954 RESID 153 (I): H 8.524 8.524 8.350 0.174 RESID 154 (A): N 122.316 122.316 122.722 -0.406 RESID 154 (A): HA 3.960 3.960 4.094 -0.134 RESID 154 (A): C 174.762 174.762 178.809 -4.047 RESID 154 (A): CA 52.620 52.620 54.695 -2.075 RESID 154 (A): CB 15.343 15.343 18.349 -3.006 RESID 154 (A): H 8.808 8.808 7.980 0.828 RESID 155 (Q): N 118.505 118.505 116.697 1.808 RESID 155 (Q): HA 3.770 3.770 4.202 -0.432 RESID 155 (Q): C 177.295 177.295 177.888 -0.593 RESID 155 (Q): CA 55.231 55.231 57.542 -2.311 RESID 155 (Q): CB 25.730 25.730 28.795 -3.065 RESID 155 (Q): H 8.826 8.826 8.473 0.353 RESID 156 (A): N 122.536 122.536 120.785 1.751 RESID 156 (A): HA 4.140 4.140 4.220 -0.080 RESID 156 (A): CA 52.492 52.492 53.882 -1.389 RESID 156 (A): CB 15.608 15.608 18.803 -3.195 RESID 156 (A): H 7.775 7.775 7.634 0.141 RESID 157 (M): HA 4.010 4.010 4.495 -0.485 RESID 157 (M): C 175.902 175.902 177.516 -1.614 RESID 157 (M): CA 53.800 53.800 57.341 -3.541 RESID 157 (M): CB 29.500 29.500 34.103 -4.603 RESID 158 (E): N 121.905 121.905 121.040 0.865 RESID 158 (E): HA 3.770 3.770 3.916 -0.146 RESID 158 (E): C 176.915 176.915 178.989 -2.074 RESID 158 (E): CA 57.300 57.300 59.660 -2.360 RESID 158 (E): CB 27.505 27.505 28.823 -1.318 RESID 158 (E): H 8.304 8.304 7.884 0.420 RESID 159 (D): N 119.617 119.617 118.497 1.120 RESID 159 (D): HA 4.370 4.370 4.469 -0.099 RESID 159 (D): C 175.692 175.692 178.157 -2.465 RESID 159 (D): CA 54.955 54.955 56.316 -1.361 RESID 159 (D): CB 37.265 37.265 41.160 -3.895 RESID 159 (D): H 8.990 8.990 7.793 1.197 RESID 160 (K): N 120.615 120.615 120.644 -0.029 RESID 160 (K): HA 4.290 4.290 4.232 0.058 RESID 160 (K): C 176.492 176.492 178.778 -2.286 RESID 160 (K): CA 56.371 56.371 59.081 -2.711 RESID 160 (K): CB 28.307 28.307 32.661 -4.354 RESID 160 (K): H 7.345 7.345 7.758 -0.413 RESID 161 (L): N 118.928 118.928 116.235 2.693 RESID 161 (L): HA 3.840 3.840 4.063 -0.223 RESID 161 (L): C 175.923 175.923 178.708 -2.785 RESID 161 (L): CA 56.065 56.065 57.914 -1.849 RESID 161 (L): CB 38.400 38.400 41.058 -2.658 RESID 161 (L): H 8.501 8.501 8.346 0.155 RESID 162 (N): N 117.228 117.228 117.299 -0.071 RESID 162 (N): HA 4.450 4.450 4.429 0.021 RESID 162 (N): C 176.515 176.515 176.999 -0.484 RESID 162 (N): CA 53.564 53.564 56.076 -2.512 RESID 162 (N): CB 35.476 35.476 38.599 -3.123 RESID 162 (N): H 8.978 8.978 7.970 1.008 RESID 163 (N): N 120.878 120.878 119.125 1.753 RESID 163 (N): HA 4.470 4.470 4.419 0.051 RESID 163 (N): C 176.445 176.445 177.373 -0.928 RESID 163 (N): CA 54.419 54.419 56.172 -1.753 RESID 163 (N): CB 35.997 35.997 38.683 -2.686 RESID 163 (N): H 7.976 7.976 8.103 -0.127 RESID 164 (V): N 120.282 120.282 119.644 0.638 RESID 164 (V): HA 3.770 3.770 3.768 0.002 RESID 164 (V): C 175.625 175.625 176.845 -1.220 RESID 164 (V): CA 64.126 64.126 64.823 -0.697 RESID 164 (V): CB 29.011 29.011 32.148 -3.138 RESID 164 (V): H 8.476 8.476 7.810 0.666 RESID 165 (N): N 120.633 120.633 118.608 2.025 RESID 165 (N): HA 4.410 4.410 4.446 -0.036 RESID 165 (N): C 175.445 175.445 177.244 -1.799 RESID 165 (N): CA 53.871 53.871 56.193 -2.322 RESID 165 (N): CB 36.621 36.621 38.284 -1.663 RESID 165 (N): H 9.031 9.031 7.987 1.044 RESID 166 (K): N 122.353 122.353 120.297 2.056 RESID 166 (K): HA 4.140 4.140 4.044 0.096 RESID 166 (K): C 176.115 176.115 178.956 -2.841 RESID 166 (K): CA 57.661 57.661 59.197 -1.536 RESID 166 (K): CB 29.407 29.407 32.228 -2.821 RESID 166 (K): H 8.136 8.136 8.203 -0.067 RESID 167 (K): N 118.365 118.365 117.386 0.979 RESID 167 (K): HA 4.170 4.170 4.216 -0.046 RESID 167 (K): C 174.344 174.344 179.214 -4.870 RESID 167 (K): CA 57.077 57.077 57.899 -0.822 RESID 167 (K): CB 29.278 29.278 31.978 -2.700 RESID 167 (K): H 7.486 7.486 7.542 -0.056 RESID 168 (Q): N 117.217 117.217 120.385 -3.168 RESID 168 (Q): HA 4.160 4.160 4.123 0.037 RESID 168 (Q): C 176.260 176.260 178.316 -2.056 RESID 168 (Q): CA 54.919 54.919 58.419 -3.501 RESID 168 (Q): CB 25.449 25.449 28.465 -3.016 RESID 168 (Q): H 8.440 8.440 7.802 0.638 RESID 169 (H): N 116.407 116.407 118.636 -2.229 RESID 169 (H): HA 4.030 4.030 4.244 -0.214 RESID 169 (H): C 176.684 176.684 177.427 -0.743 RESID 169 (H): CA 58.980 58.980 59.048 -0.068 RESID 169 (H): CB 25.148 25.148 30.084 -4.936 RESID 169 (H): H 8.202 8.202 8.058 0.144 RESID 170 (D): N 122.480 122.480 119.119 3.361 RESID 170 (D): HA 4.370 4.370 4.413 -0.043 RESID 170 (D): C 176.647 176.647 177.635 -0.988 RESID 170 (D): CA 54.960 54.960 56.922 -1.962 RESID 170 (D): CB 37.160 37.160 40.700 -3.539 RESID 170 (D): H 8.700 8.700 7.951 0.749 RESID 171 (A): N 122.452 122.452 121.673 0.779 RESID 171 (A): HA 4.150 4.150 4.009 0.141 RESID 171 (A): CA 52.492 52.492 54.916 -2.424 RESID 171 (A): CB 15.608 15.608 18.588 -2.980 RESID 171 (A): H 7.770 7.770 7.333 0.437 RESID 172 (L): N 120.500 120.500 118.614 1.886 RESID 172 (L): HA 3.950 3.950 4.041 -0.091 RESID 172 (L): C 176.027 176.027 179.220 -3.193 RESID 172 (L): CA 55.152 55.152 57.509 -2.357 RESID 172 (L): CB 39.800 39.800 41.876 -2.076 RESID 172 (L): H 8.000 8.000 7.451 0.549 RESID 173 (K): N 119.755 119.755 118.711 1.044 RESID 173 (K): HA 4.000 4.000 4.085 -0.085 RESID 173 (K): C 176.120 176.120 177.961 -1.841 RESID 173 (K): CA 56.522 56.522 59.441 -2.918 RESID 173 (K): CB 29.453 29.453 32.015 -2.562 RESID 173 (K): H 7.858 7.858 7.663 0.195 RESID 174 (N): N 116.584 116.584 116.764 -0.180 RESID 174 (N): HA 4.520 4.520 4.707 -0.187 RESID 174 (N): C 177.958 177.958 177.073 0.885 RESID 174 (N): CA 52.513 52.513 54.760 -2.247 RESID 174 (N): CB 36.029 36.029 38.353 -2.324 RESID 174 (N): H 7.715 7.715 7.467 0.248 RESID 175 (L): N 120.378 120.378 120.253 0.125 RESID 175 (L): HA 4.120 4.120 4.265 -0.145 RESID 175 (L): C 175.981 175.981 176.824 -0.843 RESID 175 (L): CA 54.834 54.834 56.199 -1.365 RESID 175 (L): CB 39.540 39.540 42.164 -2.624 RESID 175 (L): H 7.614 7.614 7.440 0.174 RESID 176 (K): N 119.162 119.162 118.949 0.213 RESID 176 (K): HA 4.140 4.140 4.136 0.004 RESID 176 (K): C 176.663 176.663 178.721 -2.058 RESID 176 (K): CA 54.905 54.905 59.185 -4.280 RESID 176 (K): CB 29.677 29.677 32.869 -3.192 RESID 176 (K): H 7.878 7.878 7.327 0.551 RESID 177 (E): N 119.896 119.896 118.578 1.318 RESID 177 (E): HA 4.160 4.160 4.072 0.088 RESID 177 (E): C 177.300 177.300 178.464 -1.164 RESID 177 (E): CA 54.890 54.890 58.596 -3.706 RESID 177 (E): CB 27.078 27.078 28.853 -1.775 RESID 177 (E): H 8.007 8.007 8.088 -0.081 RESID 178 (K): N 120.878 120.878 119.222 1.656 RESID 178 (K): HA 4.200 4.200 4.122 0.078 RESID 178 (K): C 177.747 177.747 176.543 1.204 RESID 178 (K): CA 54.419 54.419 57.815 -3.396 RESID 178 (K): CB 30.018 30.018 32.991 -2.973 RESID 178 (K): H 7.979 7.979 7.965 0.014 RESID 179 (A): N 123.591 123.591 119.898 3.693 RESID 179 (A): HA 4.250 4.250 4.483 -0.233 RESID 179 (A): C 176.648 176.648 175.071 1.577 RESID 179 (A): CA 50.134 50.134 52.353 -2.219 RESID 179 (A): CB 16.246 16.246 21.033 -4.787 RESID 179 (A): H 7.959 7.959 7.522 0.437 RESID 180 (K): N 120.035 120.035 125.082 -5.047 RESID 180 (K): HA 4.290 4.290 4.607 -0.317 RESID 180 (K): C 177.694 177.694 176.412 1.282 RESID 180 (K): CA 54.084 54.084 56.313 -2.229 RESID 180 (K): CB 30.204 30.204 33.789 -3.585 RESID 180 (K): H 8.053 8.053 8.453 -0.400 RESID 181 (T): N 114.465 114.465 114.952 -0.487 RESID 181 (T): HA 4.290 4.290 4.643 -0.353 RESID 181 (T): C 180.484 180.484 175.560 4.924 RESID 181 (T): CA 59.000 59.000 61.993 -2.994 RESID 181 (T): CB 67.134 67.134 69.038 -1.904 RESID 181 (T): H 7.963 7.963 8.241 -0.278 RESID 182 (A): N 126.390 126.390 123.615 2.775 RESID 182 (A): HA 4.380 4.380 4.358 0.022 RESID 182 (A): C 176.914 176.914 177.593 -0.679 RESID 182 (A): CA 49.928 49.928 53.597 -3.669 RESID 182 (A): CB 16.704 16.704 18.954 -2.250 RESID 182 (A): H 8.214 8.214 7.988 0.226 RESID 183 (T): N 113.501 113.501 111.767 1.734 RESID 183 (T): HA 4.410 4.410 4.453 -0.043 RESID 183 (T): C 179.980 179.980 173.495 6.485 RESID 183 (T): CA 58.977 58.977 60.997 -2.020 RESID 183 (T): CB 67.096 67.096 70.147 -3.050 RESID 183 (T): H 8.130 8.130 7.273 0.857 RESID 184 (T): N 116.540 116.540 119.412 -2.872 RESID 184 (T): HA 4.430 4.430 4.390 0.040 RESID 184 (T): C 180.724 180.724 175.430 5.294 RESID 184 (T): CA 58.970 58.970 63.114 -4.144 RESID 184 (T): CB 67.166 67.166 69.422 -2.256 RESID 184 (T): H 8.135 8.135 8.163 -0.028 N HA C CA CB H RESID 24 (T): -2.977 0.316 3.427 -4.425 0.422 0.442 RESID 25 (G): -4.077 ----- 5.398 -1.065 ----- -0.308 RESID 26 (E): 3.247 -0.457 -1.249 -0.522 -4.316 0.480 RESID 27 (T): 2.368 -0.405 3.313 -1.701 -2.268 0.169 RESID 28 (K): -0.279 -0.549 0.938 -0.819 -1.204 -1.763 RESID 29 (I): -0.907 -0.418 -0.524 1.210 -2.492 -0.178 RESID 30 (R): -0.501 0.026 -1.490 0.423 -0.515 1.064 RESID 31 (L): -11.357 -0.203 -0.582 -2.773 -3.537 -0.140 RESID 32 (E): ----- ----- 2.471 -1.742 -3.023 ----- RESID 33 (S): 0.416 0.042 ----- -3.738 -2.701 0.213 RESID 34 (S): 2.709 ----- ----- -1.816 -2.665 0.189 RESID 35 (A): ----- -0.552 -3.409 -1.898 -2.510 ----- RESID 36 (Q): 1.061 -0.433 -0.771 -2.708 -2.502 -0.385 RESID 37 (E): -3.068 0.059 -3.658 -1.351 -2.961 0.302 RESID 38 (I): -2.679 -0.212 0.876 -1.060 -2.458 -0.631 RESID 39 (K): -1.206 -0.221 -2.869 -2.392 -2.619 -0.713 RESID 40 (D): 0.963 -0.143 -2.769 -1.964 -3.547 1.068 RESID 41 (E): 2.929 ----- ----- -3.034 -2.204 0.605 RESID 42 (I): ----- -0.126 0.291 -1.933 -3.398 0.447 RESID 43 (N): 0.919 -0.177 2.383 -4.118 -2.538 0.084 RESID 44 (K): 1.230 0.020 -0.214 -2.288 -2.287 0.432 RESID 45 (I): 6.752 -0.052 -1.494 -0.651 -2.072 0.517 RESID 46 (K): -1.510 -0.155 -2.959 -1.240 -2.070 1.012 RESID 47 (A): 1.564 0.088 -6.132 -2.423 -2.971 0.195 RESID 48 (N): 3.867 0.140 0.628 -2.221 -3.436 0.514 RESID 49 (A): 1.840 -0.414 -3.799 -1.076 -4.718 1.717 RESID 50 (K): -0.828 0.191 -4.669 -2.224 -2.242 -0.074 RESID 51 (K): 2.985 -0.200 -1.822 0.070 -1.975 -0.062 RESID 52 (E): -2.287 0.198 0.274 -3.849 -2.455 0.009 RESID 53 (G): 0.460 ----- 5.583 -2.542 ----- -0.037 RESID 54 (V): 0.326 0.090 3.729 -4.001 -1.985 0.651 RESID 55 (K): 2.016 -0.090 -0.570 -2.816 -2.395 0.203 RESID 56 (F): -2.354 -0.025 -0.357 -2.966 -3.505 0.186 RESID 57 (E): 1.165 0.024 -0.002 -2.956 -2.417 0.231 RESID 58 (A): -0.142 -0.189 -3.560 -2.261 -2.478 0.376 RESID 59 (F): -3.795 -0.163 2.291 -1.166 -2.432 -0.583 RESID 60 (T): -5.459 0.642 4.812 -5.922 -1.858 -0.082 RESID 61 (N): 4.537 -0.106 2.531 -3.176 -2.997 -0.290 RESID 62 (T): -2.530 0.214 4.507 -6.616 -2.131 -0.460 RESID 63 (Q): 2.948 0.371 1.180 -4.641 -1.090 -0.081 RESID 64 (T): 0.575 -0.220 3.016 -4.361 -2.546 0.686 RESID 65 (G): 1.321 ----- 4.841 -3.687 ----- 0.575 RESID 66 (S): -1.929 0.251 3.654 -5.100 -1.773 0.104 RESID 67 (K): 3.314 0.245 -0.795 -4.948 -2.430 0.343 RESID 68 (I): 3.272 -0.023 0.692 -3.133 -2.344 0.404 RESID 69 (S): 2.490 0.142 4.911 -4.916 -1.778 -0.455 RESID 70 (E): 6.075 0.306 ----- -4.680 -0.745 -0.183 RESID 71 (K): -1.180 ----- ----- ----- ----- 0.649 RESID 72 (P): ----- -0.515 -1.187 -1.189 -2.756 ----- RESID 73 (E): -0.882 -0.318 -0.575 -1.499 -2.473 -0.018 RESID 74 (F): -1.857 -0.179 0.566 -2.045 -2.435 0.057 RESID 75 (I): -0.619 0.343 -0.221 -3.104 -2.365 -0.213 RESID 76 (L): -1.800 0.080 -3.556 -1.695 -0.525 0.063 RESID 77 (K): -4.392 0.322 -0.936 -5.323 -2.092 0.007 RESID 78 (A): 2.442 -0.045 -2.747 -2.685 -2.436 0.672 RESID 79 (K): -1.189 0.244 ----- -9.040 3.600 0.625 RESID 80 (I): 3.048 -0.458 -1.007 -1.163 -1.960 -0.035 RESID 81 (K): 0.825 -0.003 -3.119 -2.485 -3.128 -0.113 RESID 82 (A): -2.271 -0.443 -4.117 -1.630 -2.904 -0.102 RESID 83 (I): -0.947 -0.182 ----- -1.353 -2.730 0.456 RESID 84 (Q): 0.874 -0.013 -3.795 -2.003 -2.567 -0.021 RESID 85 (V): 0.010 -0.130 -1.973 -1.301 -2.064 0.050 RESID 86 (A): 2.094 -0.054 -4.212 -2.753 -1.919 0.216 RESID 87 (E): -0.563 -0.030 -2.221 -2.429 -3.630 1.102 RESID 88 (R): 0.545 -0.242 -2.258 0.276 -2.904 -0.284 RESID 89 (F): -0.214 0.106 1.770 -3.427 -2.838 -1.121 RESID 90 (V): 4.358 -0.823 2.002 -0.878 -2.521 0.372 RESID 91 (K): -2.138 -0.285 -1.943 -2.057 -2.228 0.309 RESID 92 (A): 0.359 -0.200 -4.252 -1.640 -3.446 0.014 RESID 93 (I): 2.328 -0.547 0.054 -2.867 -5.689 0.130 RESID 94 (K): -2.275 -0.427 ----- -1.104 -3.079 0.059 RESID 95 (E): -1.620 -0.129 -4.779 -2.509 -1.135 0.392 RESID 96 (E): -1.119 0.012 -1.999 -2.917 -3.477 0.428 RESID 97 (A): 0.900 -0.358 -3.399 -0.563 -3.837 1.470 RESID 98 (E): -1.870 -0.033 -3.031 -2.740 -3.425 -0.021 RESID 99 (K): 4.451 -0.297 -1.681 -0.031 -2.942 0.008 RESID 100 (L): -3.995 0.108 -1.237 -4.227 -2.190 -0.266 RESID 101 (K): 3.646 0.180 -1.507 -1.202 -1.381 -0.335 RESID 102 (K): 0.392 -0.074 0.443 -1.710 -2.559 -0.048 RESID 103 (S): -2.872 -0.061 5.371 -2.927 -0.951 -0.169 RESID 104 (G): 2.926 ----- 7.598 -2.209 ----- 0.616 RESID 105 (S): 0.327 0.554 4.724 -4.640 -1.188 -0.020 RESID 106 (S): -2.496 0.267 1.716 -2.240 -2.691 -0.102 RESID 107 (G): -0.380 ----- 2.494 -2.592 ----- 0.612 RESID 108 (A): -0.621 -0.272 -2.690 -2.832 -2.837 -0.118 RESID 109 (F): -1.456 0.221 -0.745 -1.973 -4.174 -0.987 RESID 110 (S): -0.223 0.179 1.814 -2.183 -2.792 0.505 RESID 111 (A): -1.539 0.314 -6.293 -2.620 -2.526 -0.087 RESID 112 (M): 0.728 -0.180 ----- -0.222 -2.245 0.367 RESID 113 (Y): ----- 0.418 ----- -1.676 -2.402 ----- RESID 114 (D): -0.711 0.015 ----- -2.141 -3.175 -0.020 RESID 115 (L): 0.598 0.254 -2.511 -1.902 -1.538 0.294 RESID 116 (M): 1.473 -0.122 ----- 0.783 -0.339 -0.298 RESID 117 (I): 6.300 -0.362 -1.536 -3.561 -5.824 0.920 RESID 118 (D): 0.984 -0.100 -3.330 -1.822 -2.173 0.393 RESID 119 (V): -9.641 -0.321 1.432 -2.759 -3.040 -0.478 RESID 120 (S): 1.365 -0.323 3.685 0.092 -1.613 -0.349 RESID 121 (K): -2.090 -0.091 ----- -1.448 -3.756 -0.642 RESID 122 (P): ----- 0.180 -1.868 -2.640 -4.106 ----- RESID 123 (L): -5.695 0.013 -2.136 -3.192 -4.014 -1.190 RESID 124 (E): 1.550 0.242 -5.717 -2.089 -2.309 0.274 RESID 125 (E): 2.122 -0.123 -0.274 -2.128 -2.810 -0.475 RESID 126 (I): -7.431 -0.024 5.760 -3.284 -3.935 -1.090 RESID 127 (G): -5.720 ----- 4.756 -2.596 ----- -0.408 RESID 128 (I): 5.590 0.067 4.658 -3.306 -8.341 0.070 RESID 129 (Q): 3.892 0.032 2.406 -2.219 0.030 -1.017 RESID 130 (K): -3.592 -0.009 -1.181 -3.661 -5.495 1.292 RESID 131 (M): 1.784 0.210 -1.142 -2.163 -2.612 -0.348 RESID 132 (T): 6.874 -0.014 0.895 0.673 -3.736 1.997 RESID 133 (G): -0.808 ----- 2.982 -2.286 ----- 0.412 RESID 134 (T): 1.984 ----- 2.174 -1.237 -2.087 0.203 RESID 135 (V): 1.866 -0.310 -0.564 -2.061 -1.539 0.283 RESID 136 (K): -2.309 0.218 -4.763 -2.317 -2.088 0.678 RESID 137 (E): -0.652 -0.395 -4.037 -2.264 -3.347 1.105 RESID 138 (A): 1.036 0.032 -4.648 -2.407 -2.223 -0.430 RESID 139 (A): -0.734 -0.045 -3.252 -4.220 -2.613 -0.012 RESID 140 (Q): -1.464 -0.091 -0.394 -3.211 -2.796 -0.319 RESID 141 (K): -0.241 -0.158 0.505 -1.837 -2.405 -0.637 RESID 142 (T): -2.473 -0.216 ----- -6.344 -1.312 -0.162 RESID 143 (P): ----- 0.089 0.211 -2.661 -2.513 ----- RESID 144 (A): 2.777 -0.208 2.652 -2.740 -3.593 0.309 RESID 145 (T): -4.559 0.289 7.032 -2.323 -2.023 -0.166 RESID 146 (T): -6.595 -0.244 7.821 -4.811 -1.394 0.090 RESID 147 (A): -1.794 -0.768 -2.766 -2.725 -2.148 -0.782 RESID 148 (D): -5.146 -0.245 -3.426 -2.266 -2.452 -0.567 RESID 149 (G): 1.519 ----- 3.816 -2.607 ----- -0.312 RESID 150 (I): -3.341 0.214 -1.100 -6.631 -5.835 -0.036 RESID 151 (I): 1.480 -0.222 -0.062 -0.945 -2.237 0.296 RESID 152 (A): 0.517 -0.018 -6.565 -2.132 -3.064 0.489 RESID 153 (I): 2.765 -0.114 -1.589 -1.990 -0.954 0.174 RESID 154 (A): -0.406 -0.134 -4.047 -2.075 -3.006 0.828 RESID 155 (Q): 1.808 -0.432 -0.593 -2.311 -3.065 0.353 RESID 156 (A): 1.751 -0.080 ----- -1.389 -3.195 0.141 RESID 157 (M): ----- -0.485 -1.614 -3.541 -4.603 ----- RESID 158 (E): 0.865 -0.146 -2.074 -2.360 -1.318 0.420 RESID 159 (D): 1.120 -0.099 -2.465 -1.361 -3.895 1.197 RESID 160 (K): -0.029 0.058 -2.286 -2.711 -4.354 -0.413 RESID 161 (L): 2.693 -0.223 -2.785 -1.849 -2.658 0.155 RESID 162 (N): -0.071 0.021 -0.484 -2.512 -3.123 1.008 RESID 163 (N): 1.753 0.051 -0.928 -1.753 -2.686 -0.127 RESID 164 (V): 0.638 0.002 -1.220 -0.697 -3.138 0.666 RESID 165 (N): 2.025 -0.036 -1.799 -2.322 -1.663 1.044 RESID 166 (K): 2.056 0.096 -2.841 -1.536 -2.821 -0.067 RESID 167 (K): 0.979 -0.046 -4.870 -0.822 -2.700 -0.056 RESID 168 (Q): -3.168 0.037 -2.056 -3.501 -3.016 0.638 RESID 169 (H): -2.229 -0.214 -0.743 -0.068 -4.936 0.144 RESID 170 (D): 3.361 -0.043 -0.988 -1.962 -3.539 0.749 RESID 171 (A): 0.779 0.141 ----- -2.424 -2.980 0.437 RESID 172 (L): 1.886 -0.091 -3.193 -2.357 -2.076 0.549 RESID 173 (K): 1.044 -0.085 -1.841 -2.918 -2.562 0.195 RESID 174 (N): -0.180 -0.187 0.885 -2.247 -2.324 0.248 RESID 175 (L): 0.125 -0.145 -0.843 -1.365 -2.624 0.174 RESID 176 (K): 0.213 0.004 -2.058 -4.280 -3.192 0.551 RESID 177 (E): 1.318 0.088 -1.164 -3.706 -1.775 -0.081 RESID 178 (K): 1.656 0.078 1.204 -3.396 -2.973 0.014 RESID 179 (A): 3.693 -0.233 1.577 -2.219 -4.787 0.437 RESID 180 (K): -5.047 -0.317 1.282 -2.229 -3.585 -0.400 RESID 181 (T): -0.487 -0.353 4.924 -2.994 -1.904 -0.278 RESID 182 (A): 2.775 0.022 -0.679 -3.669 -2.250 0.226 RESID 183 (T): 1.734 -0.043 6.485 -2.020 -3.050 0.857 RESID 184 (T): -2.872 0.040 5.294 -4.144 -2.256 -0.028 DATA CS_STAT_INFO N RMS: 2.891 ppm Count: 154 Average Difference: -0.034 +/- 2.900 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 165 Average Difference: 0.054 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 3.085 ppm Count: 146 Average Difference: 0.274 +/- 3.083 ppm DATA CS_STAT_INFO CA RMS: 2.844 ppm Count: 161 Average Difference: 2.444 +/- 1.458 ppm DATA CS_STAT_INFO CB RMS: 2.912 ppm Count: 153 Average Difference: 2.639 +/- 1.234 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 155 Average Difference: -0.139 +/- 0.547 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 23 (L): N 121.401 121.401 122.643 -1.242 RESID 23 (L): HA 4.450 4.450 4.542 -0.092 RESID 23 (L): C 178.301 178.301 177.067 1.234 RESID 23 (L): CA 51.907 51.907 55.181 -3.274 RESID 23 (L): CB 40.685 40.685 42.416 -1.731 RESID 23 (L): H 8.862 8.862 8.246 0.616 RESID 24 (T): N 112.555 112.555 114.806 -2.251 RESID 24 (T): HA 4.630 4.630 4.553 0.077 RESID 24 (T): C 179.427 179.427 174.428 4.999 RESID 24 (T): CA 57.666 57.666 60.705 -3.039 RESID 24 (T): CB 69.910 69.910 70.605 -0.695 RESID 24 (T): H 8.662 8.662 8.162 0.500 RESID 25 (G): N 108.584 108.584 108.909 -0.325 RESID 25 (G): C 179.516 179.516 174.036 5.480 RESID 25 (G): CA 43.900 43.900 45.363 -1.463 RESID 25 (G): H 8.537 8.537 8.369 0.168 RESID 26 (E): N 124.433 124.433 123.970 0.463 RESID 26 (E): HA 3.980 3.980 4.364 -0.384 RESID 26 (E): C 176.555 176.555 177.446 -0.891 RESID 26 (E): CA 56.430 56.430 56.992 -0.562 RESID 26 (E): CB 26.200 26.200 30.252 -4.052 RESID 26 (E): H 8.893 8.893 8.763 0.130 RESID 27 (T): N 117.620 117.620 117.050 0.570 RESID 27 (T): HA 3.690 3.690 4.050 -0.360 RESID 27 (T): C 179.362 179.362 175.803 3.559 RESID 27 (T): CA 64.603 64.603 66.180 -1.577 RESID 27 (T): CB 66.507 66.507 68.609 -2.102 RESID 27 (T): H 7.981 7.981 8.325 -0.344 RESID 28 (K): N 120.081 120.081 118.700 1.381 RESID 28 (K): HA 3.580 3.580 4.100 -0.520 RESID 28 (K): C 177.885 177.885 176.986 0.899 RESID 28 (K): CA 57.601 57.601 58.417 -0.816 RESID 28 (K): CB 29.957 29.957 32.398 -2.441 RESID 28 (K): H 6.871 6.871 8.097 -1.226 RESID 29 (I): N 116.356 116.356 117.992 -1.636 RESID 29 (I): HA 3.780 3.780 4.036 -0.256 RESID 29 (I): C 175.116 175.116 176.397 -1.281 RESID 29 (I): CA 61.465 61.465 61.593 -0.128 RESID 29 (I): CB 35.500 35.500 38.452 -2.952 RESID 29 (I): H 7.263 7.263 7.456 -0.193 RESID 30 (R): N 120.569 120.569 121.753 -1.184 RESID 30 (R): HA 4.020 4.020 4.348 -0.328 RESID 30 (R): C 174.544 174.544 177.234 -2.690 RESID 30 (R): CA 57.609 57.609 56.152 1.457 RESID 30 (R): CB 27.900 27.900 28.945 -1.045 RESID 30 (R): H 8.575 8.575 8.160 0.415 RESID 31 (L): N 115.286 115.286 122.673 -7.387 RESID 31 (L): HA 4.300 4.300 4.000 0.300 RESID 31 (L): C 177.233 177.233 178.337 -1.104 RESID 31 (L): CA 52.777 52.777 57.812 -5.035 RESID 31 (L): CB 39.799 39.799 42.130 -2.331 RESID 31 (L): H 8.216 8.216 8.034 0.182 RESID 32 (E): C 178.077 178.077 175.752 2.325 RESID 32 (E): CA 53.900 53.900 55.564 -1.664 RESID 32 (E): CB 27.300 27.300 27.248 0.052 RESID 33 (S): N 116.557 116.557 116.542 0.015 RESID 33 (S): HA 4.400 4.400 4.267 0.133 RESID 33 (S): CA 55.811 55.811 58.980 -3.169 RESID 33 (S): CB 61.214 61.214 63.280 -2.066 RESID 33 (S): H 8.248 8.248 7.866 0.382 RESID 34 (S): N 118.100 118.100 121.763 -3.663 RESID 34 (S): CA 56.100 56.100 58.099 -1.999 RESID 34 (S): CB 61.200 61.200 64.137 -2.937 RESID 34 (S): H 8.310 8.310 8.363 -0.053 RESID 35 (A): HA 3.530 3.530 4.121 -0.591 RESID 35 (A): C 175.310 175.310 178.089 -2.779 RESID 35 (A): CA 52.418 52.418 54.021 -1.603 RESID 35 (A): CB 15.710 15.710 18.823 -3.113 RESID 36 (Q): N 118.274 118.274 117.828 0.446 RESID 36 (Q): HA 3.670 3.670 4.091 -0.421 RESID 36 (Q): C 177.033 177.033 177.446 -0.413 RESID 36 (Q): CA 55.286 55.286 58.075 -2.789 RESID 36 (Q): CB 24.995 24.995 28.711 -3.716 RESID 36 (Q): H 8.008 8.008 7.917 0.091 RESID 37 (E): N 118.330 118.330 120.335 -2.005 RESID 37 (E): HA 4.110 4.110 4.069 0.041 RESID 37 (E): C 174.792 174.792 179.088 -4.296 RESID 37 (E): CA 57.310 57.310 59.340 -2.030 RESID 37 (E): CB 26.750 26.750 29.618 -2.868 RESID 37 (E): H 7.950 7.950 7.693 0.257 RESID 38 (I): N 117.793 117.793 114.470 3.323 RESID 38 (I): HA 3.520 3.520 4.098 -0.578 RESID 38 (I): C 177.814 177.814 177.378 0.436 RESID 38 (I): CA 62.950 62.950 63.341 -0.391 RESID 38 (I): CB 35.431 35.431 37.673 -2.242 RESID 38 (I): H 7.183 7.183 7.506 -0.323 RESID 39 (K): N 118.913 118.913 121.492 -2.579 RESID 39 (K): HA 3.690 3.690 3.931 -0.241 RESID 39 (K): C 175.474 175.474 178.511 -3.037 RESID 39 (K): CA 57.840 57.840 59.976 -2.136 RESID 39 (K): CB 29.360 29.360 32.084 -2.724 RESID 39 (K): H 6.984 6.984 7.620 -0.636 RESID 40 (D): N 119.237 119.237 116.881 2.356 RESID 40 (D): HA 4.360 4.360 4.562 -0.202 RESID 40 (D): C 175.490 175.490 177.227 -1.737 RESID 40 (D): CA 54.637 54.637 55.879 -1.242 RESID 40 (D): CB 37.301 37.301 40.980 -3.679 RESID 40 (D): H 9.078 9.078 7.657 1.421 RESID 41 (E): N 122.263 122.263 119.496 2.767 RESID 41 (E): CA 55.929 55.929 59.163 -3.234 RESID 41 (E): CB 27.454 27.454 29.958 -2.504 RESID 41 (E): H 8.152 8.152 7.481 0.671 RESID 42 (I): HA 3.640 3.640 3.827 -0.187 RESID 42 (I): C 177.699 177.699 177.511 0.188 RESID 42 (I): CA 62.800 62.800 64.455 -1.655 RESID 42 (I): CB 33.800 33.800 37.420 -3.620 RESID 42 (I): H 8.330 8.330 7.802 0.528 RESID 43 (N): N 119.200 119.200 118.828 0.372 RESID 43 (N): HA 4.150 4.150 4.381 -0.231 RESID 43 (N): C 178.830 178.830 177.102 1.728 RESID 43 (N): CA 51.800 51.800 55.648 -3.848 RESID 43 (N): CB 35.800 35.800 38.177 -2.377 RESID 43 (N): H 8.080 8.080 8.136 -0.056 RESID 44 (K): N 121.577 121.577 120.274 1.303 RESID 44 (K): HA 4.050 4.050 3.913 0.137 RESID 44 (K): C 178.187 178.187 178.433 -0.246 RESID 44 (K): CA 57.300 57.300 59.273 -1.973 RESID 44 (K): CB 30.152 30.152 31.723 -1.571 RESID 44 (K): H 7.958 7.958 7.395 0.563 RESID 45 (I): N 121.849 121.849 116.348 5.501 RESID 45 (I): HA 3.790 3.790 3.753 0.037 RESID 45 (I): C 176.264 176.264 177.770 -1.506 RESID 45 (I): CA 63.600 63.600 64.220 -0.620 RESID 45 (I): CB 35.405 35.405 37.374 -1.969 RESID 45 (I): H 8.296 8.296 8.185 0.111 RESID 46 (K): N 119.213 119.213 120.536 -1.323 RESID 46 (K): HA 3.700 3.700 3.941 -0.241 RESID 46 (K): C 175.165 175.165 178.332 -3.167 RESID 46 (K): CA 58.100 58.100 59.719 -1.619 RESID 46 (K): CB 29.909 29.909 32.182 -2.273 RESID 46 (K): H 8.277 8.277 8.332 -0.055 RESID 47 (A): N 122.073 122.073 120.761 1.312 RESID 47 (A): HA 4.140 4.140 4.084 0.056 RESID 47 (A): C 173.625 173.625 179.874 -6.249 RESID 47 (A): CA 52.459 52.459 54.858 -2.399 RESID 47 (A): CB 15.381 15.381 18.225 -2.844 RESID 47 (A): H 7.736 7.736 7.660 0.076 RESID 48 (N): N 120.090 120.090 116.963 3.127 RESID 48 (N): HA 4.550 4.550 4.561 -0.011 RESID 48 (N): C 177.199 177.199 176.789 0.410 RESID 48 (N): CA 53.000 53.000 54.815 -1.815 RESID 48 (N): CB 35.100 35.100 38.489 -3.389 RESID 48 (N): H 8.828 8.828 8.088 0.740 RESID 49 (A): N 124.166 124.166 122.556 1.610 RESID 49 (A): HA 3.720 3.720 3.939 -0.219 RESID 49 (A): C 175.762 175.762 179.350 -3.588 RESID 49 (A): CA 53.178 53.178 54.646 -1.468 RESID 49 (A): CB 14.275 14.275 18.752 -4.477 RESID 49 (A): H 9.345 9.345 7.996 1.349 RESID 50 (K): N 117.253 117.253 118.139 -0.886 RESID 50 (K): HA 4.110 4.110 3.586 0.524 RESID 50 (K): C 174.277 174.277 178.729 -4.452 RESID 50 (K): CA 56.616 56.616 58.733 -2.117 RESID 50 (K): CB 29.478 29.478 31.401 -1.923 RESID 50 (K): H 7.442 7.442 7.787 -0.345 RESID 51 (K): N 120.250 120.250 118.002 2.248 RESID 51 (K): HA 4.020 4.020 4.221 -0.201 RESID 51 (K): C 176.318 176.318 177.860 -1.542 RESID 51 (K): CA 56.515 56.515 57.765 -1.250 RESID 51 (K): CB 29.650 29.650 32.217 -2.567 RESID 51 (K): H 7.511 7.511 7.710 -0.199 RESID 52 (E): N 115.902 115.902 118.063 -2.161 RESID 52 (E): HA 4.130 4.130 4.017 0.113 RESID 52 (E): C 178.267 178.267 177.171 1.096 RESID 52 (E): CA 53.549 53.549 57.108 -3.559 RESID 52 (E): CB 26.856 26.856 29.048 -2.192 RESID 52 (E): H 7.833 7.833 7.944 -0.111 RESID 53 (G): N 108.227 108.227 107.316 0.911 RESID 53 (G): C 180.364 180.364 174.751 5.613 RESID 53 (G): CA 43.550 43.550 46.060 -2.510 RESID 53 (G): H 7.654 7.654 7.669 -0.015 RESID 54 (V): N 121.579 121.579 120.117 1.462 RESID 54 (V): HA 4.010 4.010 3.904 0.106 RESID 54 (V): C 179.352 179.352 175.094 4.258 RESID 54 (V): CA 58.692 58.692 61.654 -2.962 RESID 54 (V): CB 31.200 31.200 32.861 -1.661 RESID 54 (V): H 8.075 8.075 7.546 0.529 RESID 55 (K): N 127.601 127.601 127.042 0.559 RESID 55 (K): HA 4.230 4.230 3.798 0.432 RESID 55 (K): C 176.994 176.994 177.716 -0.722 RESID 55 (K): CA 53.706 53.706 56.656 -2.950 RESID 55 (K): CB 29.652 29.652 31.300 -1.648 RESID 55 (K): H 8.608 8.608 8.274 0.334 RESID 56 (F): N 126.038 126.038 123.709 2.329 RESID 56 (F): HA 4.300 4.300 4.283 0.017 RESID 56 (F): C 176.657 176.657 177.642 -0.985 RESID 56 (F): CA 58.862 58.862 61.083 -2.221 RESID 56 (F): CB 35.934 35.934 37.970 -2.036 RESID 56 (F): H 8.780 8.780 7.330 1.450 RESID 57 (E): N 118.728 118.728 120.353 -1.625 RESID 57 (E): HA 4.100 4.100 4.073 0.027 RESID 57 (E): C 177.818 177.818 178.155 -0.337 RESID 57 (E): CA 56.336 56.336 59.029 -2.692 RESID 57 (E): CB 26.057 26.057 28.459 -2.402 RESID 57 (E): H 9.282 9.282 8.853 0.429 RESID 58 (A): N 121.615 121.615 121.773 -0.158 RESID 58 (A): HA 4.100 4.100 4.264 -0.164 RESID 58 (A): C 175.348 175.348 178.864 -3.516 RESID 58 (A): CA 51.500 51.500 53.492 -1.992 RESID 58 (A): CB 16.003 16.003 18.168 -2.165 RESID 58 (A): H 8.049 8.049 7.661 0.388 RESID 59 (F): N 115.057 115.057 118.702 -3.645 RESID 59 (F): HA 3.840 3.840 4.170 -0.330 RESID 59 (F): C 178.421 178.421 175.813 2.608 RESID 59 (F): CA 58.900 58.900 61.475 -2.575 RESID 59 (F): CB 35.837 35.837 39.175 -3.338 RESID 59 (F): H 7.967 7.967 8.878 -0.911 RESID 60 (T): N 107.477 107.477 111.515 -4.038 RESID 60 (T): HA 4.290 4.290 4.316 -0.026 RESID 60 (T): C 180.143 180.143 176.083 4.060 RESID 60 (T): CA 58.951 58.951 64.524 -5.573 RESID 60 (T): CB 66.966 66.966 69.919 -2.953 RESID 60 (T): H 7.296 7.296 7.590 -0.294 RESID 61 (N): N 120.734 120.734 119.740 0.994 RESID 61 (N): HA 4.740 4.740 4.660 0.080 RESID 61 (N): C 179.104 179.104 176.794 2.310 RESID 61 (N): CA 50.836 50.836 54.538 -3.701 RESID 61 (N): CB 36.204 36.204 38.549 -2.345 RESID 61 (N): H 7.689 7.689 8.317 -0.628 RESID 62 (T): N 115.239 115.239 117.507 -2.268 RESID 62 (T): HA 4.260 4.260 3.948 0.312 RESID 62 (T): C 179.728 179.728 175.931 3.797 RESID 62 (T): CA 59.822 59.822 65.322 -5.500 RESID 62 (T): CB 66.657 66.657 68.329 -1.671 RESID 62 (T): H 8.231 8.231 8.830 -0.599 RESID 63 (Q): N 122.551 122.551 119.742 2.809 RESID 63 (Q): HA 4.370 4.370 4.011 0.359 RESID 63 (Q): C 178.467 178.467 178.119 0.348 RESID 63 (Q): CA 53.584 53.584 58.514 -4.930 RESID 63 (Q): CB 26.500 26.500 28.216 -1.716 RESID 63 (Q): H 8.358 8.358 7.734 0.624 RESID 64 (T): N 114.977 114.977 113.978 0.999 RESID 64 (T): HA 4.200 4.200 4.361 -0.161 RESID 64 (T): C 179.482 179.482 176.811 2.671 RESID 64 (T): CA 59.945 59.945 64.385 -4.440 RESID 64 (T): CB 67.000 67.000 69.160 -2.160 RESID 64 (T): H 8.131 8.131 7.945 0.186 RESID 65 (G): N 111.511 111.511 110.409 1.102 RESID 65 (G): C 180.440 180.440 175.261 5.179 RESID 65 (G): CA 43.091 43.091 46.663 -3.572 RESID 65 (G): H 8.436 8.436 7.797 0.639 RESID 66 (S): N 115.487 115.487 116.736 -1.249 RESID 66 (S): HA 4.380 4.380 4.085 0.295 RESID 66 (S): C 180.102 180.102 176.539 3.563 RESID 66 (S): CA 56.000 56.000 60.905 -4.905 RESID 66 (S): CB 61.229 61.229 62.987 -1.758 RESID 66 (S): H 8.091 8.091 8.364 -0.273 RESID 67 (K): N 122.631 122.631 121.505 1.126 RESID 67 (K): HA 4.310 4.310 4.058 0.252 RESID 67 (K): C 177.846 177.846 178.092 -0.246 RESID 67 (K): CA 53.702 53.702 58.927 -5.225 RESID 67 (K): CB 30.097 30.097 32.340 -2.243 RESID 67 (K): H 8.202 8.202 7.590 0.612 RESID 68 (I): N 121.396 121.396 119.066 2.330 RESID 68 (I): HA 4.080 4.080 4.063 0.017 RESID 68 (I): C 178.368 178.368 178.201 0.167 RESID 68 (I): CA 59.100 59.100 61.854 -2.754 RESID 68 (I): CB 35.828 35.828 37.589 -1.761 RESID 68 (I): H 8.052 8.052 7.978 0.074 RESID 69 (S): N 118.084 118.084 115.928 2.156 RESID 69 (S): HA 4.380 4.380 4.254 0.126 RESID 69 (S): C 180.397 180.397 174.855 5.542 RESID 69 (S): CA 56.001 56.001 60.577 -4.576 RESID 69 (S): CB 61.393 61.393 63.701 -2.308 RESID 69 (S): H 8.096 8.096 7.929 0.167 RESID 70 (E): N 122.218 122.218 115.260 6.958 RESID 70 (E): HA 4.310 4.310 3.963 0.347 RESID 70 (E): CA 53.890 53.890 57.820 -3.930 RESID 70 (E): CB 27.454 27.454 28.347 -0.893 RESID 70 (E): H 8.228 8.228 8.033 0.195 RESID 71 (K): N 117.950 117.950 116.554 1.396 RESID 71 (K): H 8.230 8.230 7.949 0.281 RESID 72 (P): HA 4.160 4.160 4.589 -0.429 RESID 72 (P): C 175.983 175.983 177.510 -1.527 RESID 72 (P): CA 62.156 62.156 63.294 -1.138 RESID 72 (P): CB 28.879 28.879 30.904 -2.025 RESID 73 (E): N 118.365 118.365 118.865 -0.500 RESID 73 (E): HA 3.720 3.720 3.919 -0.199 RESID 73 (E): C 177.402 177.402 177.679 -0.277 RESID 73 (E): CA 57.655 57.655 59.052 -1.397 RESID 73 (E): CB 26.304 26.304 28.496 -2.192 RESID 73 (E): H 8.874 8.874 8.833 0.041 RESID 74 (F): N 118.894 118.894 121.165 -2.271 RESID 74 (F): HA 4.060 4.060 4.307 -0.247 RESID 74 (F): C 177.253 177.253 176.497 0.756 RESID 74 (F): CA 58.623 58.623 59.924 -1.301 RESID 74 (F): CB 36.337 36.337 38.920 -2.583 RESID 74 (F): H 7.649 7.649 7.575 0.074 RESID 75 (I): N 118.476 118.476 119.276 -0.800 RESID 75 (I): HA 3.170 3.170 3.075 0.095 RESID 75 (I): C 177.522 177.522 177.745 -0.223 RESID 75 (I): CA 61.438 61.438 64.946 -3.508 RESID 75 (I): CB 35.276 35.276 37.529 -2.252 RESID 75 (I): H 7.156 7.156 7.756 -0.600 RESID 76 (L): N 118.053 118.053 118.788 -0.735 RESID 76 (L): HA 4.090 4.090 3.807 0.283 RESID 76 (L): C 175.634 175.634 178.463 -2.829 RESID 76 (L): CA 55.443 55.443 57.644 -2.201 RESID 76 (L): CB 39.885 39.885 41.053 -1.168 RESID 76 (L): H 7.665 7.665 7.410 0.255 RESID 77 (K): N 115.154 115.154 120.056 -4.902 RESID 77 (K): HA 4.200 4.200 3.871 0.329 RESID 77 (K): C 177.832 177.832 178.688 -0.856 RESID 77 (K): CA 54.500 54.500 59.719 -5.219 RESID 77 (K): CB 30.100 30.100 32.351 -2.251 RESID 77 (K): H 8.074 8.074 7.946 0.128 RESID 78 (A): N 124.124 124.124 121.189 2.935 RESID 78 (A): HA 4.060 4.060 4.042 0.018 RESID 78 (A): C 176.687 176.687 179.888 -3.201 RESID 78 (A): CA 52.300 52.300 55.189 -2.889 RESID 78 (A): CB 15.700 15.700 18.111 -2.411 RESID 78 (A): H 8.117 8.117 7.663 0.454 RESID 79 (K): N 117.300 117.300 118.937 -1.637 RESID 79 (K): HA 4.180 4.180 3.986 0.194 RESID 79 (K): CA 50.784 50.784 59.183 -8.399 RESID 79 (K): CB 35.983 35.983 32.211 3.772 RESID 79 (K): H 8.230 8.230 7.404 0.826 RESID 80 (I): N 117.900 117.900 116.868 1.032 RESID 80 (I): HA 3.530 3.530 3.637 -0.107 RESID 80 (I): C 176.589 176.589 178.058 -1.469 RESID 80 (I): CA 63.441 63.441 65.216 -1.775 RESID 80 (I): CB 35.732 35.732 37.154 -1.422 RESID 80 (I): H 7.930 7.930 7.923 0.007 RESID 81 (K): N 120.759 120.759 120.995 -0.236 RESID 81 (K): HA 4.100 4.100 4.262 -0.162 RESID 81 (K): C 175.872 175.872 179.047 -3.175 RESID 81 (K): CA 56.558 56.558 59.324 -2.766 RESID 81 (K): CB 29.031 29.031 32.512 -3.481 RESID 81 (K): H 7.809 7.809 8.112 -0.303 RESID 82 (A): N 120.468 120.468 122.122 -1.654 RESID 82 (A): HA 3.830 3.830 4.186 -0.356 RESID 82 (A): C 175.208 175.208 179.979 -4.771 RESID 82 (A): CA 53.000 53.000 54.747 -1.747 RESID 82 (A): CB 15.707 15.707 18.481 -2.774 RESID 82 (A): H 8.176 8.176 7.934 0.242 RESID 83 (I): N 118.060 118.060 119.363 -1.303 RESID 83 (I): HA 3.420 3.420 3.508 -0.088 RESID 83 (I): CA 63.692 63.692 65.489 -1.797 RESID 83 (I): CB 35.110 35.110 37.807 -2.697 RESID 83 (I): H 8.437 8.437 8.676 -0.239 RESID 84 (Q): N 119.720 119.720 118.383 1.337 RESID 84 (Q): HA 4.020 4.020 4.006 0.014 RESID 84 (Q): C 174.979 174.979 178.608 -3.629 RESID 84 (Q): CA 57.000 57.000 58.962 -1.962 RESID 84 (Q): CB 25.507 25.507 28.629 -3.122 RESID 84 (Q): H 8.037 8.037 8.020 0.017 RESID 85 (V): N 118.966 118.966 117.132 1.834 RESID 85 (V): HA 3.660 3.660 3.828 -0.168 RESID 85 (V): C 175.691 175.691 177.680 -1.989 RESID 85 (V): CA 63.969 63.969 65.020 -1.051 RESID 85 (V): CB 29.001 29.001 31.365 -2.364 RESID 85 (V): H 7.746 7.746 7.458 0.288 RESID 86 (A): N 124.438 124.438 123.180 1.258 RESID 86 (A): HA 4.150 4.150 4.232 -0.082 RESID 86 (A): C 175.344 175.344 179.696 -4.352 RESID 86 (A): CA 52.448 52.448 55.131 -2.683 RESID 86 (A): CB 16.273 16.273 18.328 -2.055 RESID 86 (A): H 8.526 8.526 8.209 0.317 RESID 87 (E): N 118.476 118.476 119.237 -0.761 RESID 87 (E): HA 4.030 4.030 4.040 -0.010 RESID 87 (E): C 176.035 176.035 178.015 -1.980 RESID 87 (E): CA 56.700 56.700 59.177 -2.477 RESID 87 (E): CB 25.400 25.400 29.032 -3.631 RESID 87 (E): H 9.083 9.083 8.139 0.944 RESID 88 (R): N 118.853 118.853 118.119 0.734 RESID 88 (R): HA 4.030 4.030 4.282 -0.252 RESID 88 (R): C 175.522 175.522 177.678 -2.156 RESID 88 (R): CA 57.618 57.618 57.035 0.583 RESID 88 (R): CB 27.608 27.608 30.596 -2.988 RESID 88 (R): H 7.408 7.408 7.468 -0.060 RESID 89 (F): N 121.409 121.409 121.272 0.137 RESID 89 (F): HA 4.410 4.410 4.237 0.173 RESID 89 (F): C 179.187 179.187 177.316 1.871 RESID 89 (F): CA 58.100 58.100 61.656 -3.556 RESID 89 (F): CB 36.700 36.700 39.661 -2.961 RESID 89 (F): H 7.189 7.189 8.275 -1.086 RESID 90 (V): N 119.402 119.402 113.835 5.567 RESID 90 (V): HA 3.120 3.120 3.933 -0.813 RESID 90 (V): C 179.208 179.208 177.332 1.876 RESID 90 (V): CA 64.190 64.190 65.399 -1.209 RESID 90 (V): CB 28.784 28.784 31.746 -2.962 RESID 90 (V): H 8.101 8.101 7.565 0.536 RESID 91 (K): N 118.600 118.600 118.545 0.055 RESID 91 (K): HA 3.800 3.800 4.073 -0.273 RESID 91 (K): C 176.409 176.409 178.212 -1.803 RESID 91 (K): CA 57.400 57.400 58.474 -1.074 RESID 91 (K): CB 29.800 29.800 31.797 -1.998 RESID 91 (K): H 7.930 7.930 8.053 -0.123 RESID 92 (A): N 121.866 121.866 121.572 0.294 RESID 92 (A): HA 3.950 3.950 4.135 -0.185 RESID 92 (A): C 175.359 175.359 179.167 -3.808 RESID 92 (A): CA 53.083 53.083 54.547 -1.464 RESID 92 (A): CB 14.671 14.671 18.035 -3.364 RESID 92 (A): H 7.521 7.521 7.354 0.167 RESID 93 (I): N 119.093 119.093 118.900 0.193 RESID 93 (I): HA 3.390 3.390 3.708 -0.318 RESID 93 (I): C 177.295 177.295 177.736 -0.441 RESID 93 (I): CA 60.240 60.240 64.661 -4.421 RESID 93 (I): CB 31.948 31.948 37.873 -5.925 RESID 93 (I): H 8.001 8.001 7.610 0.391 RESID 94 (K): N 116.932 116.932 117.510 -0.578 RESID 94 (K): HA 3.640 3.640 4.078 -0.438 RESID 94 (K): CA 58.815 58.815 59.092 -0.277 RESID 94 (K): CB 29.760 29.760 31.882 -2.122 RESID 94 (K): H 7.687 7.687 7.489 0.198 RESID 95 (E): N 117.800 117.800 121.431 -3.631 RESID 95 (E): HA 3.940 3.940 4.042 -0.102 RESID 95 (E): C 174.251 174.251 178.915 -4.664 RESID 95 (E): CA 56.700 56.700 59.346 -2.646 RESID 95 (E): CB 27.697 27.697 29.598 -1.901 RESID 95 (E): H 8.230 8.230 7.632 0.598 RESID 96 (E): N 118.069 118.069 118.331 -0.262 RESID 96 (E): HA 4.120 4.120 4.122 -0.002 RESID 96 (E): C 175.679 175.679 177.802 -2.123 RESID 96 (E): CA 55.481 55.481 58.341 -2.860 RESID 96 (E): CB 25.962 25.962 29.252 -3.290 RESID 96 (E): H 8.702 8.702 8.127 0.575 RESID 97 (A): N 122.078 122.078 119.981 2.097 RESID 97 (A): HA 4.020 4.020 4.179 -0.159 RESID 97 (A): C 175.621 175.621 178.584 -2.963 RESID 97 (A): CA 53.670 53.670 54.399 -0.729 RESID 97 (A): CB 15.326 15.326 19.030 -3.704 RESID 97 (A): H 8.807 8.807 7.602 1.205 RESID 98 (E): N 115.627 115.627 118.580 -2.953 RESID 98 (E): HA 3.890 3.890 3.991 -0.101 RESID 98 (E): C 174.926 174.926 178.722 -3.796 RESID 98 (E): CA 56.542 56.542 59.366 -2.824 RESID 98 (E): CB 26.247 26.247 29.452 -3.205 RESID 98 (E): H 7.796 7.796 7.813 -0.017 RESID 99 (K): N 118.873 118.873 116.156 2.717 RESID 99 (K): HA 4.040 4.040 4.247 -0.207 RESID 99 (K): C 175.810 175.810 177.272 -1.462 RESID 99 (K): CA 57.200 57.200 57.660 -0.460 RESID 99 (K): CB 29.901 29.901 32.456 -2.555 RESID 99 (K): H 7.516 7.516 7.624 -0.108 RESID 100 (L): N 118.728 118.728 121.423 -2.695 RESID 100 (L): HA 4.410 4.410 4.309 0.101 RESID 100 (L): C 176.374 176.374 177.791 -1.417 RESID 100 (L): CA 52.482 52.482 56.811 -4.329 RESID 100 (L): CB 40.000 40.000 42.477 -2.477 RESID 100 (L): H 7.660 7.660 7.753 -0.093 RESID 101 (K): N 121.987 121.987 120.524 1.463 RESID 101 (K): HA 3.970 3.970 3.949 0.021 RESID 101 (K): C 176.435 176.435 177.518 -1.083 RESID 101 (K): CA 58.000 58.000 59.199 -1.199 RESID 101 (K): CB 30.100 30.100 32.184 -2.084 RESID 101 (K): H 7.631 7.631 7.665 -0.034 RESID 102 (K): N 116.559 116.559 115.841 0.718 RESID 102 (K): HA 4.340 4.340 4.253 0.087 RESID 102 (K): C 177.301 177.301 177.428 -0.127 RESID 102 (K): CA 55.286 55.286 57.694 -2.408 RESID 102 (K): CB 29.802 29.802 31.918 -2.116 RESID 102 (K): H 8.240 8.240 8.139 0.101 RESID 103 (S): N 112.546 112.546 115.026 -2.480 RESID 103 (S): HA 4.550 4.550 4.454 0.096 RESID 103 (S): C 179.309 179.309 175.805 3.504 RESID 103 (S): CA 56.000 56.000 58.579 -2.579 RESID 103 (S): CB 61.900 61.900 64.265 -2.365 RESID 103 (S): H 7.877 7.877 7.620 0.257 RESID 104 (G): N 111.508 111.508 110.506 1.002 RESID 104 (G): C 181.255 181.255 174.113 7.142 RESID 104 (G): CA 43.236 43.236 46.166 -2.930 RESID 104 (G): H 8.529 8.529 8.003 0.526 RESID 105 (S): N 115.615 115.615 115.350 0.265 RESID 105 (S): HA 4.670 4.670 4.572 0.098 RESID 105 (S): C 180.163 180.163 174.705 5.458 RESID 105 (S): CA 54.506 54.506 56.757 -2.251 RESID 105 (S): CB 62.200 62.200 62.874 -0.674 RESID 105 (S): H 7.680 7.680 7.906 -0.226 RESID 106 (S): N 117.767 117.767 124.980 -7.213 RESID 106 (S): HA 4.430 4.430 4.243 0.187 RESID 106 (S): C 178.289 178.289 175.886 2.403 RESID 106 (S): CA 58.200 58.200 60.799 -2.599 RESID 106 (S): CB 60.505 60.505 63.011 -2.506 RESID 106 (S): H 8.754 8.754 8.739 0.015 RESID 107 (G): N 109.025 109.025 108.370 0.655 RESID 107 (G): C 178.538 178.538 175.259 3.279 RESID 107 (G): CA 43.706 43.706 46.569 -2.863 RESID 107 (G): H 8.369 8.369 7.644 0.725 RESID 108 (A): N 124.997 124.997 124.931 0.066 RESID 108 (A): HA 3.860 3.860 4.170 -0.310 RESID 108 (A): C 176.308 176.308 178.962 -2.654 RESID 108 (A): CA 51.691 51.691 54.618 -2.927 RESID 108 (A): CB 15.365 15.365 18.246 -2.881 RESID 108 (A): H 7.682 7.682 8.011 -0.329 RESID 109 (F): N 116.834 116.834 119.378 -2.544 RESID 109 (F): HA 4.380 4.380 4.165 0.215 RESID 109 (F): C 176.295 176.295 177.222 -0.927 RESID 109 (F): CA 58.200 58.200 60.385 -2.185 RESID 109 (F): CB 34.900 34.900 39.076 -4.176 RESID 109 (F): H 6.899 6.899 7.716 -0.817 RESID 110 (S): N 115.486 115.486 115.367 0.119 RESID 110 (S): HA 4.260 4.260 3.890 0.370 RESID 110 (S): C 178.371 178.371 176.875 1.496 RESID 110 (S): CA 59.700 59.700 62.430 -2.730 RESID 110 (S): CB 59.700 59.700 62.711 -3.011 RESID 110 (S): H 8.635 8.635 8.015 0.620 RESID 111 (A): N 122.463 122.463 124.293 -1.830 RESID 111 (A): HA 4.310 4.310 4.068 0.242 RESID 111 (A): C 173.398 173.398 179.706 -6.308 RESID 111 (A): CA 52.315 52.315 54.823 -2.508 RESID 111 (A): CB 15.700 15.700 18.250 -2.550 RESID 111 (A): H 7.369 7.369 7.454 -0.085 RESID 112 (M): N 118.520 118.520 117.378 1.142 RESID 112 (M): HA 3.910 3.910 4.071 -0.161 RESID 112 (M): CA 58.135 58.135 58.860 -0.725 RESID 112 (M): CB 30.060 30.060 32.949 -2.889 RESID 112 (M): H 7.855 7.855 7.959 -0.104 RESID 113 (Y): HA 4.170 4.170 3.949 0.221 RESID 113 (Y): CA 59.500 59.500 60.512 -1.012 RESID 113 (Y): CB 35.400 35.400 37.948 -2.548 RESID 114 (D): N 119.200 119.200 119.653 -0.453 RESID 114 (D): HA 4.140 4.140 4.144 -0.004 RESID 114 (D): CA 54.900 54.900 57.263 -2.363 RESID 114 (D): CB 37.000 37.000 40.374 -3.374 RESID 114 (D): H 8.400 8.400 8.322 0.078 RESID 115 (L): N 119.800 119.800 119.809 -0.009 RESID 115 (L): HA 4.180 4.180 3.892 0.288 RESID 115 (L): C 176.370 176.370 178.784 -2.414 RESID 115 (L): CA 55.332 55.332 57.208 -1.876 RESID 115 (L): CB 40.198 40.198 41.936 -1.738 RESID 115 (L): H 7.560 7.560 7.193 0.367 RESID 116 (M): N 118.561 118.561 115.980 2.581 RESID 116 (M): HA 3.970 3.970 3.975 -0.005 RESID 116 (M): CA 58.631 58.631 58.108 0.523 RESID 116 (M): CB 31.500 31.500 31.109 0.391 RESID 116 (M): H 7.765 7.765 8.258 -0.493 RESID 117 (I): N 120.300 120.300 115.417 4.883 RESID 117 (I): HA 3.630 3.630 3.822 -0.192 RESID 117 (I): C 175.573 175.573 177.384 -1.811 RESID 117 (I): CA 59.500 59.500 63.387 -3.887 RESID 117 (I): CB 33.200 33.200 38.756 -5.556 RESID 117 (I): H 8.100 8.100 7.075 1.025 RESID 118 (D): N 121.732 121.732 120.611 1.121 RESID 118 (D): HA 4.290 4.290 4.403 -0.113 RESID 118 (D): C 175.355 175.355 178.072 -2.717 RESID 118 (D): CA 55.300 55.300 57.342 -2.042 RESID 118 (D): CB 39.000 39.000 41.327 -2.327 RESID 118 (D): H 8.159 8.159 7.667 0.492 RESID 119 (V): N 109.788 109.788 113.888 -4.100 RESID 119 (V): HA 3.770 3.770 4.296 -0.526 RESID 119 (V): C 178.488 178.488 177.329 1.159 RESID 119 (V): CA 61.174 61.174 64.316 -3.142 RESID 119 (V): CB 28.800 28.800 32.148 -3.348 RESID 119 (V): H 7.857 7.857 8.215 -0.358 RESID 120 (S): N 117.284 117.284 117.168 0.116 RESID 120 (S): HA 3.890 3.890 4.206 -0.316 RESID 120 (S): C 180.093 180.093 176.484 3.609 RESID 120 (S): CA 60.800 60.800 61.190 -0.390 RESID 120 (S): CB 60.800 60.800 62.746 -1.946 RESID 120 (S): H 7.539 7.539 7.867 -0.328 RESID 121 (K): N 119.276 119.276 122.080 -2.804 RESID 121 (K): HA 4.180 4.180 4.357 -0.177 RESID 121 (K): CA 58.745 58.745 59.049 -0.304 RESID 121 (K): CB 26.718 26.718 30.779 -4.061 RESID 121 (K): H 6.877 6.877 7.538 -0.661 RESID 122 (P): HA 4.430 4.430 4.286 0.144 RESID 122 (P): C 176.630 176.630 177.868 -1.238 RESID 122 (P): CA 62.952 62.952 64.789 -1.837 RESID 122 (P): CB 27.346 27.346 31.722 -4.376 RESID 123 (L): N 113.839 113.839 119.445 -5.606 RESID 123 (L): HA 3.970 3.970 3.926 0.044 RESID 123 (L): C 176.000 176.000 177.701 -1.701 RESID 123 (L): CA 54.999 54.999 57.827 -2.828 RESID 123 (L): CB 37.700 37.700 41.441 -3.741 RESID 123 (L): H 6.715 6.715 7.775 -1.060 RESID 124 (E): N 120.000 120.000 117.604 2.396 RESID 124 (E): HA 4.110 4.110 3.821 0.289 RESID 124 (E): C 173.219 173.219 179.028 -5.809 RESID 124 (E): CA 57.000 57.000 59.088 -2.088 RESID 124 (E): CB 26.700 26.700 28.515 -1.815 RESID 124 (E): H 8.025 8.025 8.344 -0.319 RESID 125 (E): N 120.313 120.313 119.426 0.887 RESID 125 (E): HA 3.990 3.990 4.022 -0.032 RESID 125 (E): C 177.734 177.734 177.901 -0.167 RESID 125 (E): CA 56.583 56.583 58.519 -1.936 RESID 125 (E): CB 26.738 26.738 29.482 -2.744 RESID 125 (E): H 7.821 7.821 8.197 -0.376 RESID 126 (I): N 108.644 108.644 116.781 -8.137 RESID 126 (I): HA 4.220 4.220 4.192 0.028 RESID 126 (I): C 180.624 180.624 174.958 5.666 RESID 126 (I): CA 56.496 56.496 59.394 -2.898 RESID 126 (I): CB 35.962 35.962 39.596 -3.634 RESID 126 (I): H 6.930 6.930 7.817 -0.887 RESID 127 (G): N 103.229 103.229 108.677 -5.448 RESID 127 (G): C 179.309 179.309 174.920 4.389 RESID 127 (G): CA 43.286 43.286 45.617 -2.331 RESID 127 (G): H 7.371 7.371 8.147 -0.776 RESID 128 (I): N 122.701 122.701 117.445 5.256 RESID 128 (I): HA 4.110 4.110 4.007 0.103 RESID 128 (I): C 180.818 180.818 175.422 5.396 RESID 128 (I): CA 57.311 57.311 61.150 -3.839 RESID 128 (I): CB 30.304 30.304 38.186 -7.882 RESID 128 (I): H 8.001 8.001 7.951 0.050 RESID 129 (Q): N 122.400 122.400 119.227 3.173 RESID 129 (Q): HA 4.020 4.020 4.018 0.002 RESID 129 (Q): C 177.999 177.999 175.185 2.814 RESID 129 (Q): CA 55.200 55.200 57.343 -2.143 RESID 129 (Q): CB 26.552 26.552 27.123 -0.571 RESID 129 (Q): H 7.563 7.563 8.400 -0.837 RESID 130 (K): N 116.060 116.060 118.830 -2.770 RESID 130 (K): HA 4.140 4.140 4.206 -0.066 RESID 130 (K): C 177.411 177.411 178.808 -1.397 RESID 130 (K): CA 54.500 54.500 57.725 -3.225 RESID 130 (K): CB 26.748 26.748 32.469 -5.721 RESID 130 (K): H 9.302 9.302 7.764 1.538 RESID 131 (M): N 119.708 119.708 117.094 2.614 RESID 131 (M): HA 4.380 4.380 4.226 0.154 RESID 131 (M): C 177.362 177.362 178.229 -0.867 RESID 131 (M): CA 55.550 55.550 57.051 -1.501 RESID 131 (M): CB 29.547 29.547 30.917 -1.370 RESID 131 (M): H 7.455 7.455 7.918 -0.463 RESID 132 (T): N 115.600 115.600 109.226 6.374 RESID 132 (T): HA 4.040 4.040 4.202 -0.162 RESID 132 (T): C 177.515 177.515 176.759 0.756 RESID 132 (T): CA 65.500 65.500 64.600 0.900 RESID 132 (T): CB 64.800 64.800 68.381 -3.581 RESID 132 (T): H 9.442 9.442 7.476 1.966 RESID 133 (G): N 108.898 108.898 109.496 -0.598 RESID 133 (G): C 178.860 178.860 175.724 3.136 RESID 133 (G): CA 44.500 44.500 47.078 -2.578 RESID 133 (G): H 7.962 7.962 8.293 -0.331 RESID 134 (T): N 119.852 119.852 115.258 4.594 RESID 134 (T): C 178.184 178.184 176.477 1.707 RESID 134 (T): CA 64.800 64.800 64.704 0.096 RESID 134 (T): CB 66.537 66.537 68.319 -1.782 RESID 134 (T): H 8.007 8.007 7.610 0.397 RESID 135 (V): N 122.574 122.574 122.217 0.357 RESID 135 (V): HA 3.490 3.490 3.616 -0.126 RESID 135 (V): C 177.397 177.397 177.605 -0.208 RESID 135 (V): CA 64.745 64.745 66.977 -2.232 RESID 135 (V): CB 29.440 29.440 31.371 -1.931 RESID 135 (V): H 7.614 7.614 7.302 0.312 RESID 136 (K): N 118.311 118.311 120.412 -2.101 RESID 136 (K): HA 4.300 4.300 4.028 0.272 RESID 136 (K): C 174.212 174.212 178.753 -4.541 RESID 136 (K): CA 57.617 57.617 59.865 -2.248 RESID 136 (K): CB 30.110 30.110 32.197 -2.087 RESID 136 (K): H 8.343 8.343 7.691 0.652 RESID 137 (E): N 118.896 118.896 118.949 -0.053 RESID 137 (E): HA 3.980 3.980 4.136 -0.156 RESID 137 (E): C 174.759 174.759 178.848 -4.089 RESID 137 (E): CA 56.700 56.700 58.893 -2.193 RESID 137 (E): CB 26.345 26.345 29.739 -3.394 RESID 137 (E): H 8.784 8.784 7.776 1.008 RESID 138 (A): N 122.679 122.679 121.839 0.840 RESID 138 (A): HA 4.130 4.130 4.112 0.018 RESID 138 (A): C 174.800 174.800 179.475 -4.675 RESID 138 (A): CA 52.492 52.492 54.897 -2.405 RESID 138 (A): CB 15.902 15.902 18.249 -2.347 RESID 138 (A): H 7.798 7.798 8.519 -0.721 RESID 139 (A): N 120.505 120.505 121.313 -0.808 RESID 139 (A): HA 4.270 4.270 4.307 -0.037 RESID 139 (A): C 176.113 176.113 179.944 -3.831 RESID 139 (A): CA 50.336 50.336 54.606 -4.270 RESID 139 (A): CB 15.918 15.918 18.421 -2.502 RESID 139 (A): H 7.892 7.892 8.349 -0.457 RESID 140 (Q): N 115.506 115.506 116.246 -0.740 RESID 140 (Q): HA 3.960 3.960 4.095 -0.135 RESID 140 (Q): C 177.350 177.350 177.585 -0.235 RESID 140 (Q): CA 54.984 54.984 58.159 -3.175 RESID 140 (Q): CB 26.000 26.000 28.603 -2.603 RESID 140 (Q): H 7.345 7.345 7.630 -0.285 RESID 141 (K): N 117.947 117.947 119.106 -1.159 RESID 141 (K): HA 4.200 4.200 4.363 -0.163 RESID 141 (K): C 177.315 177.315 176.807 0.508 RESID 141 (K): CA 55.359 55.359 56.845 -1.486 RESID 141 (K): CB 30.769 30.769 34.166 -3.397 RESID 141 (K): H 7.101 7.101 7.543 -0.442 RESID 142 (T): N 110.963 110.963 117.027 -6.064 RESID 142 (T): HA 4.590 4.590 4.702 -0.112 RESID 142 (T): CA 52.532 52.532 59.626 -7.094 RESID 142 (T): CB 67.827 67.827 68.555 -0.728 RESID 142 (T): H 7.976 7.976 8.512 -0.536 RESID 143 (P): HA 4.480 4.480 4.204 0.276 RESID 143 (P): C 176.747 176.747 176.467 0.280 RESID 143 (P): CA 60.100 60.100 63.298 -3.198 RESID 143 (P): CB 30.263 30.263 30.268 -0.005 RESID 144 (A): N 125.820 125.820 125.907 -0.087 RESID 144 (A): HA 3.980 3.980 3.899 0.081 RESID 144 (A): C 179.458 179.458 176.523 2.935 RESID 144 (A): CA 49.135 49.135 52.794 -3.659 RESID 144 (A): CB 15.030 15.030 18.465 -3.435 RESID 144 (A): H 8.514 8.514 7.597 0.917 RESID 145 (T): N 103.900 103.900 110.192 -6.292 RESID 145 (T): HA 4.420 4.420 4.177 0.243 RESID 145 (T): C 180.482 180.482 174.301 6.181 RESID 145 (T): CA 58.494 58.494 62.333 -3.839 RESID 145 (T): CB 67.100 67.100 68.613 -1.513 RESID 145 (T): H 7.369 7.369 7.668 -0.299 RESID 146 (T): N 108.100 108.100 114.292 -6.192 RESID 146 (T): HA 4.230 4.230 4.466 -0.236 RESID 146 (T): C 181.578 181.578 173.161 8.417 RESID 146 (T): CA 56.287 56.287 60.583 -4.296 RESID 146 (T): CB 70.627 70.627 71.930 -1.303 RESID 146 (T): H 7.085 7.085 7.129 -0.044 RESID 147 (A): N 123.948 123.948 124.129 -0.181 RESID 147 (A): HA 3.140 3.140 3.962 -0.822 RESID 147 (A): C 176.068 176.068 178.872 -2.804 RESID 147 (A): CA 52.485 52.485 54.787 -2.302 RESID 147 (A): CB 16.219 16.219 18.396 -2.177 RESID 147 (A): H 8.020 8.020 8.811 -0.791 RESID 148 (D): N 114.252 114.252 118.181 -3.929 RESID 148 (D): HA 4.180 4.180 4.414 -0.234 RESID 148 (D): C 175.290 175.290 178.404 -3.114 RESID 148 (D): CA 54.744 54.744 57.632 -2.888 RESID 148 (D): CB 37.228 37.228 40.278 -3.050 RESID 148 (D): H 8.070 8.070 8.448 -0.378 RESID 149 (G): N 110.182 110.182 107.746 2.436 RESID 149 (G): C 180.321 180.321 176.520 3.801 RESID 149 (G): CA 44.367 44.367 46.874 -2.507 RESID 149 (G): H 7.936 7.936 7.675 0.261 RESID 150 (I): N 119.979 119.979 122.379 -2.400 RESID 150 (I): HA 3.780 3.780 3.724 0.056 RESID 150 (I): C 176.836 176.836 177.987 -1.151 RESID 150 (I): CA 58.920 58.920 64.966 -6.046 RESID 150 (I): CB 32.040 32.040 37.832 -5.792 RESID 150 (I): H 7.529 7.529 7.434 0.095 RESID 151 (I): N 120.175 120.175 120.212 -0.037 RESID 151 (I): HA 3.350 3.350 3.599 -0.249 RESID 151 (I): C 177.776 177.776 177.735 0.041 RESID 151 (I): CA 64.124 64.124 65.389 -1.265 RESID 151 (I): CB 35.434 35.434 37.785 -2.351 RESID 151 (I): H 8.388 8.388 7.799 0.589 RESID 152 (A): N 122.124 122.124 122.437 -0.313 RESID 152 (A): HA 4.150 4.150 4.107 0.043 RESID 152 (A): C 173.220 173.220 179.442 -6.222 RESID 152 (A): CA 52.479 52.479 54.959 -2.480 RESID 152 (A): CB 15.454 15.454 18.213 -2.759 RESID 152 (A): H 7.666 7.666 7.427 0.239 RESID 153 (I): N 123.049 123.049 119.021 4.028 RESID 153 (I): HA 3.570 3.570 3.568 0.002 RESID 153 (I): C 176.921 176.921 177.592 -0.671 RESID 153 (I): CA 63.000 63.000 65.122 -2.122 RESID 153 (I): CB 36.671 36.671 37.939 -1.268 RESID 153 (I): H 8.524 8.524 8.065 0.459 RESID 154 (A): N 122.316 122.316 121.471 0.845 RESID 154 (A): HA 3.960 3.960 3.977 -0.017 RESID 154 (A): C 174.762 174.762 179.785 -5.023 RESID 154 (A): CA 52.620 52.620 55.303 -2.683 RESID 154 (A): CB 15.343 15.343 18.110 -2.767 RESID 154 (A): H 8.808 8.808 7.562 1.246 RESID 155 (Q): N 118.505 118.505 118.795 -0.290 RESID 155 (Q): HA 3.770 3.770 4.039 -0.269 RESID 155 (Q): C 177.295 177.295 178.469 -1.174 RESID 155 (Q): CA 55.231 55.231 58.661 -3.430 RESID 155 (Q): CB 25.730 25.730 28.615 -2.885 RESID 155 (Q): H 8.826 8.826 7.794 1.032 RESID 156 (A): N 122.536 122.536 119.946 2.590 RESID 156 (A): HA 4.140 4.140 4.125 0.015 RESID 156 (A): CA 52.492 52.492 54.555 -2.063 RESID 156 (A): CB 15.608 15.608 18.497 -2.889 RESID 156 (A): H 7.775 7.775 7.751 0.024 RESID 157 (M): HA 4.010 4.010 4.493 -0.483 RESID 157 (M): C 175.902 175.902 177.543 -1.641 RESID 157 (M): CA 53.800 53.800 57.638 -3.838 RESID 157 (M): CB 29.500 29.500 34.084 -4.584 RESID 158 (E): N 121.905 121.905 121.427 0.478 RESID 158 (E): HA 3.770 3.770 3.944 -0.174 RESID 158 (E): C 176.915 176.915 178.589 -1.674 RESID 158 (E): CA 57.300 57.300 60.020 -2.720 RESID 158 (E): CB 27.505 27.505 29.679 -2.174 RESID 158 (E): H 8.304 8.304 7.622 0.682 RESID 159 (D): N 119.617 119.617 117.656 1.961 RESID 159 (D): HA 4.370 4.370 4.373 -0.003 RESID 159 (D): C 175.692 175.692 178.240 -2.548 RESID 159 (D): CA 54.955 54.955 56.752 -1.797 RESID 159 (D): CB 37.265 37.265 40.137 -2.872 RESID 159 (D): H 8.990 8.990 8.094 0.896 RESID 160 (K): N 120.615 120.615 120.931 -0.316 RESID 160 (K): HA 4.290 4.290 4.332 -0.042 RESID 160 (K): C 176.492 176.492 178.685 -2.193 RESID 160 (K): CA 56.371 56.371 58.558 -2.187 RESID 160 (K): CB 28.307 28.307 32.524 -4.217 RESID 160 (K): H 7.345 7.345 7.424 -0.079 RESID 161 (L): N 118.928 118.928 117.832 1.096 RESID 161 (L): HA 3.840 3.840 3.974 -0.134 RESID 161 (L): C 175.923 175.923 178.608 -2.685 RESID 161 (L): CA 56.065 56.065 57.904 -1.839 RESID 161 (L): CB 38.400 38.400 41.416 -3.016 RESID 161 (L): H 8.501 8.501 7.694 0.807 RESID 162 (N): N 117.228 117.228 117.069 0.159 RESID 162 (N): HA 4.450 4.450 4.509 -0.059 RESID 162 (N): C 176.515 176.515 177.594 -1.079 RESID 162 (N): CA 53.564 53.564 56.159 -2.595 RESID 162 (N): CB 35.476 35.476 37.866 -2.390 RESID 162 (N): H 8.978 8.978 7.941 1.037 RESID 163 (N): N 120.878 120.878 119.302 1.576 RESID 163 (N): HA 4.470 4.470 4.509 -0.039 RESID 163 (N): C 176.445 176.445 177.680 -1.235 RESID 163 (N): CA 54.419 54.419 55.970 -1.551 RESID 163 (N): CB 35.997 35.997 38.666 -2.670 RESID 163 (N): H 7.976 7.976 8.028 -0.052 RESID 164 (V): N 120.282 120.282 115.769 4.513 RESID 164 (V): HA 3.770 3.770 3.931 -0.161 RESID 164 (V): C 175.625 175.625 177.218 -1.593 RESID 164 (V): CA 64.126 64.126 65.371 -1.245 RESID 164 (V): CB 29.011 29.011 31.287 -2.276 RESID 164 (V): H 8.476 8.476 7.790 0.686 RESID 165 (N): N 120.633 120.633 118.671 1.962 RESID 165 (N): HA 4.410 4.410 4.517 -0.107 RESID 165 (N): C 175.445 175.445 177.292 -1.847 RESID 165 (N): CA 53.871 53.871 56.160 -2.289 RESID 165 (N): CB 36.621 36.621 38.467 -1.846 RESID 165 (N): H 9.031 9.031 8.287 0.744 RESID 166 (K): N 122.353 122.353 121.026 1.327 RESID 166 (K): HA 4.140 4.140 4.061 0.079 RESID 166 (K): C 176.115 176.115 178.465 -2.350 RESID 166 (K): CA 57.661 57.661 59.847 -2.186 RESID 166 (K): CB 29.407 29.407 32.458 -3.050 RESID 166 (K): H 8.136 8.136 7.857 0.279 RESID 167 (K): N 118.365 118.365 118.263 0.102 RESID 167 (K): HA 4.170 4.170 4.038 0.132 RESID 167 (K): C 174.344 174.344 179.830 -5.486 RESID 167 (K): CA 57.077 57.077 58.656 -1.579 RESID 167 (K): CB 29.278 29.278 31.705 -2.427 RESID 167 (K): H 7.486 7.486 7.605 -0.119 RESID 168 (Q): N 117.217 117.217 118.889 -1.672 RESID 168 (Q): HA 4.160 4.160 4.142 0.018 RESID 168 (Q): C 176.260 176.260 178.682 -2.422 RESID 168 (Q): CA 54.919 54.919 58.365 -3.446 RESID 168 (Q): CB 25.449 25.449 28.417 -2.968 RESID 168 (Q): H 8.440 8.440 7.899 0.541 RESID 169 (H): N 116.407 116.407 119.215 -2.808 RESID 169 (H): HA 4.030 4.030 4.291 -0.261 RESID 169 (H): C 176.684 176.684 177.656 -0.972 RESID 169 (H): CA 58.980 58.980 60.082 -1.102 RESID 169 (H): CB 25.148 25.148 29.797 -4.649 RESID 169 (H): H 8.202 8.202 7.829 0.373 RESID 170 (D): N 122.480 122.480 118.895 3.585 RESID 170 (D): HA 4.370 4.370 4.394 -0.024 RESID 170 (D): C 176.647 176.647 177.501 -0.854 RESID 170 (D): CA 54.960 54.960 57.266 -2.306 RESID 170 (D): CB 37.160 37.160 41.123 -3.963 RESID 170 (D): H 8.700 8.700 8.691 0.009 RESID 171 (A): N 122.452 122.452 121.023 1.429 RESID 171 (A): HA 4.150 4.150 4.434 -0.284 RESID 171 (A): CA 52.492 52.492 54.077 -1.585 RESID 171 (A): CB 15.608 15.608 18.907 -3.299 RESID 171 (A): H 7.770 7.770 7.341 0.429 RESID 172 (L): N 120.500 120.500 119.761 0.739 RESID 172 (L): HA 3.950 3.950 4.035 -0.085 RESID 172 (L): C 176.027 176.027 178.070 -2.043 RESID 172 (L): CA 55.152 55.152 57.546 -2.394 RESID 172 (L): CB 39.800 39.800 41.966 -2.166 RESID 172 (L): H 8.000 8.000 7.432 0.568 RESID 173 (K): N 119.755 119.755 116.652 3.103 RESID 173 (K): HA 4.000 4.000 3.976 0.024 RESID 173 (K): C 176.120 176.120 178.629 -2.509 RESID 173 (K): CA 56.522 56.522 59.063 -2.541 RESID 173 (K): CB 29.453 29.453 31.758 -2.305 RESID 173 (K): H 7.858 7.858 8.097 -0.239 RESID 174 (N): N 116.584 116.584 118.823 -2.239 RESID 174 (N): HA 4.520 4.520 4.479 0.041 RESID 174 (N): C 177.958 177.958 177.547 0.411 RESID 174 (N): CA 52.513 52.513 55.445 -2.932 RESID 174 (N): CB 36.029 36.029 38.409 -2.380 RESID 174 (N): H 7.715 7.715 7.467 0.248 RESID 175 (L): N 120.378 120.378 118.315 2.063 RESID 175 (L): HA 4.120 4.120 4.066 0.054 RESID 175 (L): C 175.981 175.981 177.974 -1.993 RESID 175 (L): CA 54.834 54.834 56.731 -1.897 RESID 175 (L): CB 39.540 39.540 41.208 -1.667 RESID 175 (L): H 7.614 7.614 7.684 -0.070 RESID 176 (K): N 119.162 119.162 119.485 -0.323 RESID 176 (K): HA 4.140 4.140 4.044 0.096 RESID 176 (K): C 176.663 176.663 179.149 -2.486 RESID 176 (K): CA 54.905 54.905 59.243 -4.338 RESID 176 (K): CB 29.677 29.677 32.425 -2.748 RESID 176 (K): H 7.878 7.878 7.630 0.248 RESID 177 (E): N 119.896 119.896 117.705 2.191 RESID 177 (E): HA 4.160 4.160 4.164 -0.004 RESID 177 (E): C 177.300 177.300 178.054 -0.754 RESID 177 (E): CA 54.890 54.890 58.434 -3.544 RESID 177 (E): CB 27.078 27.078 29.346 -2.268 RESID 177 (E): H 8.007 8.007 7.879 0.128 RESID 178 (K): N 120.878 120.878 116.991 3.887 RESID 178 (K): HA 4.200 4.200 4.164 0.036 RESID 178 (K): C 177.747 177.747 176.685 1.062 RESID 178 (K): CA 54.419 54.419 56.293 -1.874 RESID 178 (K): CB 30.018 30.018 31.755 -1.737 RESID 178 (K): H 7.979 7.979 7.543 0.436 RESID 179 (A): N 123.591 123.591 122.733 0.858 RESID 179 (A): HA 4.250 4.250 4.257 -0.007 RESID 179 (A): C 176.648 176.648 176.960 -0.312 RESID 179 (A): CA 50.134 50.134 52.431 -2.297 RESID 179 (A): CB 16.246 16.246 19.464 -3.218 RESID 179 (A): H 7.959 7.959 7.174 0.785 RESID 180 (K): N 120.035 120.035 124.768 -4.733 RESID 180 (K): HA 4.290 4.290 4.459 -0.169 RESID 180 (K): C 177.694 177.694 178.276 -0.582 RESID 180 (K): CA 54.084 54.084 55.774 -1.690 RESID 180 (K): CB 30.204 30.204 33.413 -3.209 RESID 180 (K): H 8.053 8.053 8.395 -0.342 RESID 181 (T): N 114.465 114.465 118.241 -3.776 RESID 181 (T): HA 4.290 4.290 4.246 0.044 RESID 181 (T): C 180.484 180.484 174.989 5.495 RESID 181 (T): CA 59.000 59.000 63.201 -4.201 RESID 181 (T): CB 67.134 67.134 68.821 -1.687 RESID 181 (T): H 7.963 7.963 8.802 -0.839 RESID 182 (A): N 126.390 126.390 123.823 2.567 RESID 182 (A): HA 4.380 4.380 4.240 0.140 RESID 182 (A): C 176.914 176.914 178.686 -1.772 RESID 182 (A): CA 49.928 49.928 52.975 -3.047 RESID 182 (A): CB 16.704 16.704 18.846 -2.142 RESID 182 (A): H 8.214 8.214 7.826 0.388 RESID 183 (T): N 113.501 113.501 116.303 -2.802 RESID 183 (T): HA 4.410 4.410 4.277 0.133 RESID 183 (T): C 179.980 179.980 173.925 6.055 RESID 183 (T): CA 58.977 58.977 63.403 -4.426 RESID 183 (T): CB 67.096 67.096 69.314 -2.218 RESID 183 (T): H 8.130 8.130 7.582 0.548 RESID 184 (T): N 116.540 116.540 122.316 -5.776 RESID 184 (T): HA 4.430 4.430 4.576 -0.146 RESID 184 (T): C 180.724 180.724 173.780 6.944 RESID 184 (T): CA 58.970 58.970 61.798 -2.828 RESID 184 (T): CB 67.166 67.166 70.516 -3.350 RESID 184 (T): H 8.135 8.135 8.479 -0.344 N HA C CA CB H RESID 24 (T): -2.251 0.077 4.999 -3.039 -0.695 0.500 RESID 25 (G): -0.325 ----- 5.480 -1.463 ----- 0.168 RESID 26 (E): 0.463 -0.384 -0.891 -0.562 -4.052 0.130 RESID 27 (T): 0.570 -0.360 3.559 -1.577 -2.102 -0.344 RESID 28 (K): 1.381 -0.520 0.899 -0.816 -2.441 -1.226 RESID 29 (I): -1.636 -0.256 -1.281 -0.128 -2.952 -0.193 RESID 30 (R): -1.184 -0.328 -2.690 1.457 -1.045 0.415 RESID 31 (L): -7.387 0.300 -1.104 -5.035 -2.331 0.182 RESID 32 (E): ----- ----- 2.325 -1.664 0.052 ----- RESID 33 (S): 0.015 0.133 ----- -3.169 -2.066 0.382 RESID 34 (S): -3.663 ----- ----- -1.999 -2.937 -0.053 RESID 35 (A): ----- -0.591 -2.779 -1.603 -3.113 ----- RESID 36 (Q): 0.446 -0.421 -0.413 -2.789 -3.716 0.091 RESID 37 (E): -2.005 0.041 -4.296 -2.030 -2.868 0.257 RESID 38 (I): 3.323 -0.578 0.436 -0.391 -2.242 -0.323 RESID 39 (K): -2.579 -0.241 -3.037 -2.136 -2.724 -0.636 RESID 40 (D): 2.356 -0.202 -1.737 -1.242 -3.679 1.421 RESID 41 (E): 2.767 ----- ----- -3.234 -2.504 0.671 RESID 42 (I): ----- -0.187 0.188 -1.655 -3.620 0.528 RESID 43 (N): 0.372 -0.231 1.728 -3.848 -2.377 -0.056 RESID 44 (K): 1.303 0.137 -0.246 -1.973 -1.571 0.563 RESID 45 (I): 5.501 0.037 -1.506 -0.620 -1.969 0.111 RESID 46 (K): -1.323 -0.241 -3.167 -1.619 -2.273 -0.055 RESID 47 (A): 1.312 0.056 -6.249 -2.399 -2.844 0.076 RESID 48 (N): 3.127 -0.011 0.410 -1.815 -3.389 0.740 RESID 49 (A): 1.610 -0.219 -3.588 -1.468 -4.477 1.349 RESID 50 (K): -0.886 0.524 -4.452 -2.117 -1.923 -0.345 RESID 51 (K): 2.248 -0.201 -1.542 -1.250 -2.567 -0.199 RESID 52 (E): -2.161 0.113 1.096 -3.559 -2.192 -0.111 RESID 53 (G): 0.911 ----- 5.613 -2.510 ----- -0.015 RESID 54 (V): 1.462 0.106 4.258 -2.962 -1.661 0.529 RESID 55 (K): 0.559 0.432 -0.722 -2.950 -1.648 0.334 RESID 56 (F): 2.329 0.017 -0.985 -2.221 -2.036 1.450 RESID 57 (E): -1.625 0.027 -0.337 -2.692 -2.402 0.429 RESID 58 (A): -0.158 -0.164 -3.516 -1.992 -2.165 0.388 RESID 59 (F): -3.645 -0.330 2.608 -2.575 -3.338 -0.911 RESID 60 (T): -4.038 -0.026 4.060 -5.573 -2.953 -0.294 RESID 61 (N): 0.994 0.080 2.310 -3.701 -2.345 -0.628 RESID 62 (T): -2.268 0.312 3.797 -5.500 -1.671 -0.599 RESID 63 (Q): 2.809 0.359 0.348 -4.930 -1.716 0.624 RESID 64 (T): 0.999 -0.161 2.671 -4.440 -2.160 0.186 RESID 65 (G): 1.102 ----- 5.179 -3.572 ----- 0.639 RESID 66 (S): -1.249 0.295 3.563 -4.905 -1.758 -0.273 RESID 67 (K): 1.126 0.252 -0.246 -5.225 -2.243 0.612 RESID 68 (I): 2.330 0.017 0.167 -2.754 -1.761 0.074 RESID 69 (S): 2.156 0.126 5.542 -4.576 -2.308 0.167 RESID 70 (E): 6.958 0.347 ----- -3.930 -0.893 0.195 RESID 71 (K): 1.396 ----- ----- ----- ----- 0.281 RESID 72 (P): ----- -0.429 -1.527 -1.138 -2.025 ----- RESID 73 (E): -0.500 -0.199 -0.277 -1.397 -2.192 0.041 RESID 74 (F): -2.271 -0.247 0.756 -1.301 -2.583 0.074 RESID 75 (I): -0.800 0.095 -0.223 -3.508 -2.252 -0.600 RESID 76 (L): -0.735 0.283 -2.829 -2.201 -1.168 0.255 RESID 77 (K): -4.902 0.329 -0.856 -5.219 -2.251 0.128 RESID 78 (A): 2.935 0.018 -3.201 -2.889 -2.411 0.454 RESID 79 (K): -1.637 0.194 ----- -8.399 3.772 0.826 RESID 80 (I): 1.032 -0.107 -1.469 -1.775 -1.422 0.007 RESID 81 (K): -0.236 -0.162 -3.175 -2.766 -3.481 -0.303 RESID 82 (A): -1.654 -0.356 -4.771 -1.747 -2.774 0.242 RESID 83 (I): -1.303 -0.088 ----- -1.797 -2.697 -0.239 RESID 84 (Q): 1.337 0.014 -3.629 -1.962 -3.122 0.017 RESID 85 (V): 1.834 -0.168 -1.989 -1.051 -2.364 0.288 RESID 86 (A): 1.258 -0.082 -4.352 -2.683 -2.055 0.317 RESID 87 (E): -0.761 -0.010 -1.980 -2.477 -3.631 0.944 RESID 88 (R): 0.734 -0.252 -2.156 0.583 -2.988 -0.060 RESID 89 (F): 0.137 0.173 1.871 -3.556 -2.961 -1.086 RESID 90 (V): 5.567 -0.813 1.876 -1.209 -2.962 0.536 RESID 91 (K): 0.055 -0.273 -1.803 -1.074 -1.998 -0.123 RESID 92 (A): 0.294 -0.185 -3.808 -1.464 -3.364 0.167 RESID 93 (I): 0.193 -0.318 -0.441 -4.421 -5.925 0.391 RESID 94 (K): -0.578 -0.438 ----- -0.277 -2.122 0.198 RESID 95 (E): -3.631 -0.102 -4.664 -2.646 -1.901 0.598 RESID 96 (E): -0.262 -0.002 -2.123 -2.860 -3.290 0.575 RESID 97 (A): 2.097 -0.159 -2.963 -0.729 -3.704 1.205 RESID 98 (E): -2.953 -0.101 -3.796 -2.824 -3.205 -0.017 RESID 99 (K): 2.717 -0.207 -1.462 -0.460 -2.555 -0.108 RESID 100 (L): -2.695 0.101 -1.417 -4.329 -2.477 -0.093 RESID 101 (K): 1.463 0.021 -1.083 -1.199 -2.084 -0.034 RESID 102 (K): 0.718 0.087 -0.127 -2.408 -2.116 0.101 RESID 103 (S): -2.480 0.096 3.504 -2.579 -2.365 0.257 RESID 104 (G): 1.002 ----- 7.142 -2.930 ----- 0.526 RESID 105 (S): 0.265 0.098 5.458 -2.251 -0.674 -0.226 RESID 106 (S): -7.213 0.187 2.403 -2.599 -2.506 0.015 RESID 107 (G): 0.655 ----- 3.279 -2.863 ----- 0.725 RESID 108 (A): 0.066 -0.310 -2.654 -2.927 -2.881 -0.329 RESID 109 (F): -2.544 0.215 -0.927 -2.185 -4.176 -0.817 RESID 110 (S): 0.119 0.370 1.496 -2.730 -3.011 0.620 RESID 111 (A): -1.830 0.242 -6.308 -2.508 -2.550 -0.085 RESID 112 (M): 1.142 -0.161 ----- -0.725 -2.889 -0.104 RESID 113 (Y): ----- 0.221 ----- -1.012 -2.548 ----- RESID 114 (D): -0.453 -0.004 ----- -2.363 -3.374 0.078 RESID 115 (L): -0.009 0.288 -2.414 -1.876 -1.738 0.367 RESID 116 (M): 2.581 -0.005 ----- 0.523 0.391 -0.493 RESID 117 (I): 4.883 -0.192 -1.811 -3.887 -5.556 1.025 RESID 118 (D): 1.121 -0.113 -2.717 -2.042 -2.327 0.492 RESID 119 (V): -4.100 -0.526 1.159 -3.142 -3.348 -0.358 RESID 120 (S): 0.116 -0.316 3.609 -0.390 -1.946 -0.328 RESID 121 (K): -2.804 -0.177 ----- -0.304 -4.061 -0.661 RESID 122 (P): ----- 0.144 -1.238 -1.837 -4.376 ----- RESID 123 (L): -5.606 0.044 -1.701 -2.828 -3.741 -1.060 RESID 124 (E): 2.396 0.289 -5.809 -2.088 -1.815 -0.319 RESID 125 (E): 0.887 -0.032 -0.167 -1.936 -2.744 -0.376 RESID 126 (I): -8.137 0.028 5.666 -2.898 -3.634 -0.887 RESID 127 (G): -5.448 ----- 4.389 -2.331 ----- -0.776 RESID 128 (I): 5.256 0.103 5.396 -3.839 -7.882 0.050 RESID 129 (Q): 3.173 0.002 2.814 -2.143 -0.571 -0.837 RESID 130 (K): -2.770 -0.066 -1.397 -3.225 -5.721 1.538 RESID 131 (M): 2.614 0.154 -0.867 -1.501 -1.370 -0.463 RESID 132 (T): 6.374 -0.162 0.756 0.900 -3.581 1.966 RESID 133 (G): -0.598 ----- 3.136 -2.578 ----- -0.331 RESID 134 (T): 4.594 ----- 1.707 0.096 -1.782 0.397 RESID 135 (V): 0.357 -0.126 -0.208 -2.232 -1.931 0.312 RESID 136 (K): -2.101 0.272 -4.541 -2.248 -2.087 0.652 RESID 137 (E): -0.053 -0.156 -4.089 -2.193 -3.394 1.008 RESID 138 (A): 0.840 0.018 -4.675 -2.405 -2.347 -0.721 RESID 139 (A): -0.808 -0.037 -3.831 -4.270 -2.502 -0.457 RESID 140 (Q): -0.740 -0.135 -0.235 -3.175 -2.603 -0.285 RESID 141 (K): -1.159 -0.163 0.508 -1.486 -3.397 -0.442 RESID 142 (T): -6.064 -0.112 ----- -7.094 -0.728 -0.536 RESID 143 (P): ----- 0.276 0.280 -3.198 -0.005 ----- RESID 144 (A): -0.087 0.081 2.935 -3.659 -3.435 0.917 RESID 145 (T): -6.292 0.243 6.181 -3.839 -1.513 -0.299 RESID 146 (T): -6.192 -0.236 8.417 -4.296 -1.303 -0.044 RESID 147 (A): -0.181 -0.822 -2.804 -2.302 -2.177 -0.791 RESID 148 (D): -3.929 -0.234 -3.114 -2.888 -3.050 -0.378 RESID 149 (G): 2.436 ----- 3.801 -2.507 ----- 0.261 RESID 150 (I): -2.400 0.056 -1.151 -6.046 -5.792 0.095 RESID 151 (I): -0.037 -0.249 0.041 -1.265 -2.351 0.589 RESID 152 (A): -0.313 0.043 -6.222 -2.480 -2.759 0.239 RESID 153 (I): 4.028 0.002 -0.671 -2.122 -1.268 0.459 RESID 154 (A): 0.845 -0.017 -5.023 -2.683 -2.767 1.246 RESID 155 (Q): -0.290 -0.269 -1.174 -3.430 -2.885 1.032 RESID 156 (A): 2.590 0.015 ----- -2.063 -2.889 0.024 RESID 157 (M): ----- -0.483 -1.641 -3.838 -4.584 ----- RESID 158 (E): 0.478 -0.174 -1.674 -2.720 -2.174 0.682 RESID 159 (D): 1.961 -0.003 -2.548 -1.797 -2.872 0.896 RESID 160 (K): -0.316 -0.042 -2.193 -2.187 -4.217 -0.079 RESID 161 (L): 1.096 -0.134 -2.685 -1.839 -3.016 0.807 RESID 162 (N): 0.159 -0.059 -1.079 -2.595 -2.390 1.037 RESID 163 (N): 1.576 -0.039 -1.235 -1.551 -2.670 -0.052 RESID 164 (V): 4.513 -0.161 -1.593 -1.245 -2.276 0.686 RESID 165 (N): 1.962 -0.107 -1.847 -2.289 -1.846 0.744 RESID 166 (K): 1.327 0.079 -2.350 -2.186 -3.050 0.279 RESID 167 (K): 0.102 0.132 -5.486 -1.579 -2.427 -0.119 RESID 168 (Q): -1.672 0.018 -2.422 -3.446 -2.968 0.541 RESID 169 (H): -2.808 -0.261 -0.972 -1.102 -4.649 0.373 RESID 170 (D): 3.585 -0.024 -0.854 -2.306 -3.963 0.009 RESID 171 (A): 1.429 -0.284 ----- -1.585 -3.299 0.429 RESID 172 (L): 0.739 -0.085 -2.043 -2.394 -2.166 0.568 RESID 173 (K): 3.103 0.024 -2.509 -2.541 -2.305 -0.239 RESID 174 (N): -2.239 0.041 0.411 -2.932 -2.380 0.248 RESID 175 (L): 2.063 0.054 -1.993 -1.897 -1.667 -0.070 RESID 176 (K): -0.323 0.096 -2.486 -4.338 -2.748 0.248 RESID 177 (E): 2.191 -0.004 -0.754 -3.544 -2.268 0.128 RESID 178 (K): 3.887 0.036 1.062 -1.874 -1.737 0.436 RESID 179 (A): 0.858 -0.007 -0.312 -2.297 -3.218 0.785 RESID 180 (K): -4.733 -0.169 -0.582 -1.690 -3.209 -0.342 RESID 181 (T): -3.776 0.044 5.495 -4.201 -1.687 -0.839 RESID 182 (A): 2.567 0.140 -1.772 -3.047 -2.142 0.388 RESID 183 (T): -2.802 0.133 6.055 -4.426 -2.218 0.548 RESID 184 (T): -5.776 -0.146 6.944 -2.828 -3.350 -0.344 DATA CS_STAT_INFO N RMS: 2.743 ppm Count: 154 Average Difference: 0.048 +/- 2.752 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 165 Average Difference: 0.039 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 3.122 ppm Count: 146 Average Difference: 0.320 +/- 3.116 ppm DATA CS_STAT_INFO CA RMS: 2.847 ppm Count: 161 Average Difference: 2.474 +/- 1.413 ppm DATA CS_STAT_INFO CB RMS: 2.844 ppm Count: 153 Average Difference: 2.570 +/- 1.222 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 155 Average Difference: -0.147 +/- 0.558 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 23 (L): N 121.401 121.401 122.941 -1.540 RESID 23 (L): HA 4.450 4.450 4.555 -0.105 RESID 23 (L): C 178.301 178.301 177.517 0.784 RESID 23 (L): CA 51.907 51.907 54.867 -2.961 RESID 23 (L): CB 40.685 40.685 43.002 -2.317 RESID 23 (L): H 8.862 8.862 8.213 0.649 RESID 24 (T): N 112.555 112.555 117.841 -5.286 RESID 24 (T): HA 4.630 4.630 4.235 0.395 RESID 24 (T): C 179.427 179.427 174.956 4.471 RESID 24 (T): CA 57.666 57.666 62.845 -5.179 RESID 24 (T): CB 69.910 69.910 69.616 0.294 RESID 24 (T): H 8.662 8.662 8.142 0.520 RESID 25 (G): N 108.584 108.584 109.993 -1.409 RESID 25 (G): C 179.516 179.516 175.724 3.792 RESID 25 (G): CA 43.900 43.900 45.629 -1.729 RESID 25 (G): H 8.537 8.537 8.292 0.245 RESID 26 (E): N 124.433 124.433 123.125 1.308 RESID 26 (E): HA 3.980 3.980 3.973 0.007 RESID 26 (E): C 176.555 176.555 178.687 -2.132 RESID 26 (E): CA 56.430 56.430 59.599 -3.169 RESID 26 (E): CB 26.200 26.200 29.232 -3.032 RESID 26 (E): H 8.893 8.893 8.279 0.614 RESID 27 (T): N 117.620 117.620 114.345 3.275 RESID 27 (T): HA 3.690 3.690 4.125 -0.435 RESID 27 (T): C 179.362 179.362 176.080 3.282 RESID 27 (T): CA 64.603 64.603 65.591 -0.988 RESID 27 (T): CB 66.507 66.507 68.474 -1.966 RESID 27 (T): H 7.981 7.981 7.775 0.206 RESID 28 (K): N 120.081 120.081 119.504 0.577 RESID 28 (K): HA 3.580 3.580 4.067 -0.487 RESID 28 (K): C 177.885 177.885 178.065 -0.180 RESID 28 (K): CA 57.601 57.601 58.732 -1.131 RESID 28 (K): CB 29.957 29.957 32.480 -2.523 RESID 28 (K): H 6.871 6.871 7.554 -0.683 RESID 29 (I): N 116.356 116.356 117.737 -1.381 RESID 29 (I): HA 3.780 3.780 4.100 -0.320 RESID 29 (I): C 175.116 175.116 176.322 -1.206 RESID 29 (I): CA 61.465 61.465 62.133 -0.668 RESID 29 (I): CB 35.500 35.500 39.106 -3.606 RESID 29 (I): H 7.263 7.263 8.103 -0.840 RESID 30 (R): N 120.569 120.569 122.091 -1.522 RESID 30 (R): HA 4.020 4.020 4.358 -0.338 RESID 30 (R): C 174.544 174.544 176.526 -1.982 RESID 30 (R): CA 57.609 57.609 54.587 3.022 RESID 30 (R): CB 27.900 27.900 28.251 -0.351 RESID 30 (R): H 8.575 8.575 8.226 0.349 RESID 31 (L): N 115.286 115.286 124.338 -9.052 RESID 31 (L): HA 4.300 4.300 4.118 0.182 RESID 31 (L): C 177.233 177.233 177.630 -0.397 RESID 31 (L): CA 52.777 52.777 56.983 -4.206 RESID 31 (L): CB 39.799 39.799 42.110 -2.311 RESID 31 (L): H 8.216 8.216 7.893 0.323 RESID 32 (E): C 178.077 178.077 176.442 1.635 RESID 32 (E): CA 53.900 53.900 57.297 -3.397 RESID 32 (E): CB 27.300 27.300 28.829 -1.529 RESID 33 (S): N 116.557 116.557 114.835 1.722 RESID 33 (S): HA 4.400 4.400 4.311 0.089 RESID 33 (S): CA 55.811 55.811 59.716 -3.905 RESID 33 (S): CB 61.214 61.214 63.692 -2.478 RESID 33 (S): H 8.248 8.248 7.399 0.849 RESID 34 (S): N 118.100 118.100 119.044 -0.944 RESID 34 (S): CA 56.100 56.100 59.908 -3.808 RESID 34 (S): CB 61.200 61.200 63.877 -2.677 RESID 34 (S): H 8.310 8.310 8.465 -0.155 RESID 35 (A): HA 3.530 3.530 4.172 -0.642 RESID 35 (A): C 175.310 175.310 178.144 -2.834 RESID 35 (A): CA 52.418 52.418 53.528 -1.110 RESID 35 (A): CB 15.710 15.710 17.905 -2.195 RESID 36 (Q): N 118.274 118.274 117.397 0.877 RESID 36 (Q): HA 3.670 3.670 4.099 -0.429 RESID 36 (Q): C 177.033 177.033 177.846 -0.813 RESID 36 (Q): CA 55.286 55.286 58.341 -3.055 RESID 36 (Q): CB 24.995 24.995 28.640 -3.646 RESID 36 (Q): H 8.008 8.008 8.358 -0.350 RESID 37 (E): N 118.330 118.330 120.015 -1.685 RESID 37 (E): HA 4.110 4.110 4.025 0.085 RESID 37 (E): C 174.792 174.792 178.654 -3.862 RESID 37 (E): CA 57.310 57.310 59.322 -2.012 RESID 37 (E): CB 26.750 26.750 29.204 -2.454 RESID 37 (E): H 7.950 7.950 7.756 0.194 RESID 38 (I): N 117.793 117.793 115.362 2.431 RESID 38 (I): HA 3.520 3.520 3.889 -0.369 RESID 38 (I): C 177.814 177.814 177.409 0.405 RESID 38 (I): CA 62.950 62.950 63.414 -0.464 RESID 38 (I): CB 35.431 35.431 37.295 -1.864 RESID 38 (I): H 7.183 7.183 7.851 -0.668 RESID 39 (K): N 118.913 118.913 120.737 -1.824 RESID 39 (K): HA 3.690 3.690 3.957 -0.267 RESID 39 (K): C 175.474 175.474 178.390 -2.916 RESID 39 (K): CA 57.840 57.840 59.609 -1.769 RESID 39 (K): CB 29.360 29.360 32.056 -2.696 RESID 39 (K): H 6.984 6.984 7.561 -0.577 RESID 40 (D): N 119.237 119.237 119.545 -0.308 RESID 40 (D): HA 4.360 4.360 4.508 -0.148 RESID 40 (D): C 175.490 175.490 177.967 -2.477 RESID 40 (D): CA 54.637 54.637 56.444 -1.807 RESID 40 (D): CB 37.301 37.301 40.727 -3.426 RESID 40 (D): H 9.078 9.078 7.584 1.494 RESID 41 (E): N 122.263 122.263 119.394 2.869 RESID 41 (E): CA 55.929 55.929 59.157 -3.228 RESID 41 (E): CB 27.454 27.454 29.663 -2.209 RESID 41 (E): H 8.152 8.152 7.550 0.602 RESID 42 (I): HA 3.640 3.640 3.846 -0.206 RESID 42 (I): C 177.699 177.699 177.455 0.244 RESID 42 (I): CA 62.800 62.800 64.672 -1.872 RESID 42 (I): CB 33.800 33.800 37.475 -3.675 RESID 42 (I): H 8.330 8.330 7.563 0.767 RESID 43 (N): N 119.200 119.200 119.013 0.187 RESID 43 (N): HA 4.150 4.150 4.328 -0.178 RESID 43 (N): C 178.830 178.830 176.651 2.179 RESID 43 (N): CA 51.800 51.800 56.226 -4.426 RESID 43 (N): CB 35.800 35.800 38.202 -2.402 RESID 43 (N): H 8.080 8.080 7.956 0.124 RESID 44 (K): N 121.577 121.577 118.830 2.747 RESID 44 (K): HA 4.050 4.050 4.009 0.041 RESID 44 (K): C 178.187 178.187 178.655 -0.468 RESID 44 (K): CA 57.300 57.300 59.248 -1.948 RESID 44 (K): CB 30.152 30.152 32.419 -2.267 RESID 44 (K): H 7.958 7.958 7.254 0.704 RESID 45 (I): N 121.849 121.849 114.535 7.314 RESID 45 (I): HA 3.790 3.790 4.178 -0.388 RESID 45 (I): C 176.264 176.264 177.148 -0.884 RESID 45 (I): CA 63.600 63.600 63.919 -0.319 RESID 45 (I): CB 35.405 35.405 37.660 -2.255 RESID 45 (I): H 8.296 8.296 8.444 -0.148 RESID 46 (K): N 119.213 119.213 119.801 -0.588 RESID 46 (K): HA 3.700 3.700 4.003 -0.303 RESID 46 (K): C 175.165 175.165 178.672 -3.507 RESID 46 (K): CA 58.100 58.100 59.353 -1.253 RESID 46 (K): CB 29.909 29.909 32.174 -2.265 RESID 46 (K): H 8.277 8.277 7.484 0.793 RESID 47 (A): N 122.073 122.073 121.109 0.964 RESID 47 (A): HA 4.140 4.140 4.039 0.101 RESID 47 (A): C 173.625 173.625 179.359 -5.734 RESID 47 (A): CA 52.459 52.459 54.798 -2.339 RESID 47 (A): CB 15.381 15.381 18.257 -2.876 RESID 47 (A): H 7.736 7.736 7.576 0.160 RESID 48 (N): N 120.090 120.090 115.887 4.203 RESID 48 (N): HA 4.550 4.550 4.398 0.152 RESID 48 (N): C 177.199 177.199 176.829 0.370 RESID 48 (N): CA 53.000 53.000 55.299 -2.299 RESID 48 (N): CB 35.100 35.100 38.459 -3.359 RESID 48 (N): H 8.828 8.828 8.116 0.712 RESID 49 (A): N 124.166 124.166 122.516 1.650 RESID 49 (A): HA 3.720 3.720 4.046 -0.326 RESID 49 (A): C 175.762 175.762 178.715 -2.953 RESID 49 (A): CA 53.178 53.178 54.753 -1.575 RESID 49 (A): CB 14.275 14.275 18.796 -4.521 RESID 49 (A): H 9.345 9.345 7.570 1.775 RESID 50 (K): N 117.253 117.253 117.217 0.036 RESID 50 (K): HA 4.110 4.110 3.948 0.162 RESID 50 (K): C 174.277 174.277 179.348 -5.071 RESID 50 (K): CA 56.616 56.616 58.651 -2.035 RESID 50 (K): CB 29.478 29.478 31.805 -2.326 RESID 50 (K): H 7.442 7.442 7.612 -0.170 RESID 51 (K): N 120.250 120.250 117.878 2.372 RESID 51 (K): HA 4.020 4.020 4.202 -0.182 RESID 51 (K): C 176.318 176.318 177.812 -1.494 RESID 51 (K): CA 56.515 56.515 57.438 -0.923 RESID 51 (K): CB 29.650 29.650 32.309 -2.659 RESID 51 (K): H 7.511 7.511 7.483 0.028 RESID 52 (E): N 115.902 115.902 118.236 -2.334 RESID 52 (E): HA 4.130 4.130 3.940 0.190 RESID 52 (E): C 178.267 178.267 177.877 0.390 RESID 52 (E): CA 53.549 53.549 57.472 -3.923 RESID 52 (E): CB 26.856 26.856 29.058 -2.203 RESID 52 (E): H 7.833 7.833 7.264 0.569 RESID 53 (G): N 108.227 108.227 107.798 0.429 RESID 53 (G): C 180.364 180.364 174.927 5.437 RESID 53 (G): CA 43.550 43.550 46.158 -2.608 RESID 53 (G): H 7.654 7.654 7.719 -0.065 RESID 54 (V): N 121.579 121.579 121.568 0.011 RESID 54 (V): HA 4.010 4.010 3.907 0.103 RESID 54 (V): C 179.352 179.352 176.607 2.745 RESID 54 (V): CA 58.692 58.692 62.682 -3.990 RESID 54 (V): CB 31.200 31.200 32.485 -1.285 RESID 54 (V): H 8.075 8.075 7.671 0.404 RESID 55 (K): N 127.601 127.601 124.944 2.657 RESID 55 (K): HA 4.230 4.230 4.282 -0.052 RESID 55 (K): C 176.994 176.994 177.150 -0.156 RESID 55 (K): CA 53.706 53.706 56.707 -3.001 RESID 55 (K): CB 29.652 29.652 32.002 -2.350 RESID 55 (K): H 8.608 8.608 8.364 0.244 RESID 56 (F): N 126.038 126.038 127.852 -1.814 RESID 56 (F): HA 4.300 4.300 4.346 -0.046 RESID 56 (F): C 176.657 176.657 177.258 -0.601 RESID 56 (F): CA 58.862 58.862 61.698 -2.836 RESID 56 (F): CB 35.934 35.934 39.438 -3.505 RESID 56 (F): H 8.780 8.780 8.645 0.135 RESID 57 (E): N 118.728 118.728 119.422 -0.694 RESID 57 (E): HA 4.100 4.100 4.000 0.100 RESID 57 (E): C 177.818 177.818 177.556 0.262 RESID 57 (E): CA 56.336 56.336 59.044 -2.708 RESID 57 (E): CB 26.057 26.057 29.206 -3.150 RESID 57 (E): H 9.282 9.282 9.103 0.179 RESID 58 (A): N 121.615 121.615 121.458 0.157 RESID 58 (A): HA 4.100 4.100 4.255 -0.155 RESID 58 (A): C 175.348 175.348 178.984 -3.636 RESID 58 (A): CA 51.500 51.500 53.441 -1.941 RESID 58 (A): CB 16.003 16.003 18.186 -2.183 RESID 58 (A): H 8.049 8.049 7.620 0.429 RESID 59 (F): N 115.057 115.057 118.507 -3.450 RESID 59 (F): HA 3.840 3.840 3.877 -0.037 RESID 59 (F): C 178.421 178.421 175.805 2.616 RESID 59 (F): CA 58.900 58.900 60.898 -1.998 RESID 59 (F): CB 35.837 35.837 38.625 -2.788 RESID 59 (F): H 7.967 7.967 8.616 -0.649 RESID 60 (T): N 107.477 107.477 111.058 -3.581 RESID 60 (T): HA 4.290 4.290 4.352 -0.062 RESID 60 (T): C 180.143 180.143 176.627 3.516 RESID 60 (T): CA 58.951 58.951 64.966 -6.015 RESID 60 (T): CB 66.966 66.966 69.493 -2.527 RESID 60 (T): H 7.296 7.296 7.481 -0.185 RESID 61 (N): N 120.734 120.734 120.875 -0.141 RESID 61 (N): HA 4.740 4.740 4.508 0.232 RESID 61 (N): C 179.104 179.104 177.032 2.072 RESID 61 (N): CA 50.836 50.836 55.468 -4.632 RESID 61 (N): CB 36.204 36.204 37.806 -1.602 RESID 61 (N): H 7.689 7.689 8.464 -0.775 RESID 62 (T): N 115.239 115.239 116.877 -1.638 RESID 62 (T): HA 4.260 4.260 3.826 0.434 RESID 62 (T): C 179.728 179.728 175.734 3.994 RESID 62 (T): CA 59.822 59.822 65.293 -5.471 RESID 62 (T): CB 66.657 66.657 68.566 -1.909 RESID 62 (T): H 8.231 8.231 8.573 -0.342 RESID 63 (Q): N 122.551 122.551 120.877 1.674 RESID 63 (Q): HA 4.370 4.370 3.889 0.481 RESID 63 (Q): C 178.467 178.467 177.668 0.799 RESID 63 (Q): CA 53.584 53.584 58.635 -5.051 RESID 63 (Q): CB 26.500 26.500 28.118 -1.618 RESID 63 (Q): H 8.358 8.358 7.537 0.821 RESID 64 (T): N 114.977 114.977 112.831 2.146 RESID 64 (T): HA 4.200 4.200 4.291 -0.091 RESID 64 (T): C 179.482 179.482 176.671 2.811 RESID 64 (T): CA 59.945 59.945 65.249 -5.304 RESID 64 (T): CB 67.000 67.000 69.070 -2.070 RESID 64 (T): H 8.131 8.131 7.524 0.607 RESID 65 (G): N 111.511 111.511 110.384 1.127 RESID 65 (G): C 180.440 180.440 175.788 4.652 RESID 65 (G): CA 43.091 43.091 46.885 -3.793 RESID 65 (G): H 8.436 8.436 7.772 0.664 RESID 66 (S): N 115.487 115.487 117.622 -2.135 RESID 66 (S): HA 4.380 4.380 4.120 0.260 RESID 66 (S): C 180.102 180.102 176.147 3.955 RESID 66 (S): CA 56.000 56.000 61.170 -5.170 RESID 66 (S): CB 61.229 61.229 62.534 -1.305 RESID 66 (S): H 8.091 8.091 8.539 -0.448 RESID 67 (K): N 122.631 122.631 119.593 3.038 RESID 67 (K): HA 4.310 4.310 4.050 0.260 RESID 67 (K): C 177.846 177.846 177.560 0.286 RESID 67 (K): CA 53.702 53.702 58.848 -5.146 RESID 67 (K): CB 30.097 30.097 32.655 -2.558 RESID 67 (K): H 8.202 8.202 7.793 0.409 RESID 68 (I): N 121.396 121.396 115.955 5.441 RESID 68 (I): HA 4.080 4.080 4.100 -0.020 RESID 68 (I): C 178.368 178.368 176.895 1.473 RESID 68 (I): CA 59.100 59.100 61.066 -1.966 RESID 68 (I): CB 35.828 35.828 38.385 -2.557 RESID 68 (I): H 8.052 8.052 7.404 0.648 RESID 69 (S): N 118.084 118.084 116.883 1.201 RESID 69 (S): HA 4.380 4.380 4.202 0.178 RESID 69 (S): C 180.397 180.397 175.172 5.225 RESID 69 (S): CA 56.001 56.001 61.055 -5.054 RESID 69 (S): CB 61.393 61.393 63.618 -2.225 RESID 69 (S): H 8.096 8.096 8.451 -0.355 RESID 70 (E): N 122.218 122.218 116.944 5.274 RESID 70 (E): HA 4.310 4.310 4.314 -0.004 RESID 70 (E): CA 53.890 53.890 57.133 -3.243 RESID 70 (E): CB 27.454 27.454 30.006 -2.552 RESID 70 (E): H 8.228 8.228 8.818 -0.590 RESID 71 (K): N 117.950 117.950 117.923 0.027 RESID 71 (K): H 8.230 8.230 8.122 0.108 RESID 72 (P): HA 4.160 4.160 4.443 -0.283 RESID 72 (P): C 175.983 175.983 177.346 -1.363 RESID 72 (P): CA 62.156 62.156 63.250 -1.094 RESID 72 (P): CB 28.879 28.879 31.451 -2.572 RESID 73 (E): N 118.365 118.365 118.762 -0.397 RESID 73 (E): HA 3.720 3.720 4.002 -0.282 RESID 73 (E): C 177.402 177.402 177.875 -0.473 RESID 73 (E): CA 57.655 57.655 58.672 -1.017 RESID 73 (E): CB 26.304 26.304 28.066 -1.762 RESID 73 (E): H 8.874 8.874 8.790 0.084 RESID 74 (F): N 118.894 118.894 121.392 -2.498 RESID 74 (F): HA 4.060 4.060 4.289 -0.229 RESID 74 (F): C 177.253 177.253 176.513 0.740 RESID 74 (F): CA 58.623 58.623 59.854 -1.231 RESID 74 (F): CB 36.337 36.337 39.056 -2.719 RESID 74 (F): H 7.649 7.649 7.549 0.100 RESID 75 (I): N 118.476 118.476 119.479 -1.003 RESID 75 (I): HA 3.170 3.170 3.020 0.150 RESID 75 (I): C 177.522 177.522 177.622 -0.100 RESID 75 (I): CA 61.438 61.438 64.884 -3.446 RESID 75 (I): CB 35.276 35.276 37.497 -2.221 RESID 75 (I): H 7.156 7.156 7.677 -0.521 RESID 76 (L): N 118.053 118.053 118.759 -0.706 RESID 76 (L): HA 4.090 4.090 3.797 0.293 RESID 76 (L): C 175.634 175.634 178.442 -2.808 RESID 76 (L): CA 55.443 55.443 57.675 -2.232 RESID 76 (L): CB 39.885 39.885 41.047 -1.162 RESID 76 (L): H 7.665 7.665 7.420 0.245 RESID 77 (K): N 115.154 115.154 119.895 -4.741 RESID 77 (K): HA 4.200 4.200 3.899 0.301 RESID 77 (K): C 177.832 177.832 178.683 -0.851 RESID 77 (K): CA 54.500 54.500 59.656 -5.156 RESID 77 (K): CB 30.100 30.100 32.334 -2.233 RESID 77 (K): H 8.074 8.074 7.818 0.256 RESID 78 (A): N 124.124 124.124 121.273 2.851 RESID 78 (A): HA 4.060 4.060 4.075 -0.015 RESID 78 (A): C 176.687 176.687 179.751 -3.064 RESID 78 (A): CA 52.300 52.300 55.131 -2.831 RESID 78 (A): CB 15.700 15.700 18.190 -2.490 RESID 78 (A): H 8.117 8.117 7.597 0.520 RESID 79 (K): N 117.300 117.300 118.789 -1.489 RESID 79 (K): HA 4.180 4.180 3.935 0.245 RESID 79 (K): CA 50.784 50.784 59.727 -8.944 RESID 79 (K): CB 35.983 35.983 32.440 3.543 RESID 79 (K): H 8.230 8.230 7.401 0.829 RESID 80 (I): N 117.900 117.900 116.810 1.090 RESID 80 (I): HA 3.530 3.530 3.589 -0.059 RESID 80 (I): C 176.589 176.589 177.562 -0.973 RESID 80 (I): CA 63.441 63.441 65.333 -1.892 RESID 80 (I): CB 35.732 35.732 37.176 -1.444 RESID 80 (I): H 7.930 7.930 7.725 0.205 RESID 81 (K): N 120.759 120.759 120.227 0.532 RESID 81 (K): HA 4.100 4.100 4.030 0.070 RESID 81 (K): C 175.872 175.872 178.668 -2.796 RESID 81 (K): CA 56.558 56.558 59.436 -2.878 RESID 81 (K): CB 29.031 29.031 32.313 -3.282 RESID 81 (K): H 7.809 7.809 8.328 -0.519 RESID 82 (A): N 120.468 120.468 121.389 -0.921 RESID 82 (A): HA 3.830 3.830 4.297 -0.467 RESID 82 (A): C 175.208 175.208 179.914 -4.706 RESID 82 (A): CA 53.000 53.000 54.442 -1.442 RESID 82 (A): CB 15.707 15.707 18.579 -2.872 RESID 82 (A): H 8.176 8.176 8.026 0.150 RESID 83 (I): N 118.060 118.060 120.153 -2.093 RESID 83 (I): HA 3.420 3.420 3.716 -0.296 RESID 83 (I): CA 63.692 63.692 64.895 -1.203 RESID 83 (I): CB 35.110 35.110 38.232 -3.122 RESID 83 (I): H 8.437 8.437 8.367 0.070 RESID 84 (Q): N 119.720 119.720 118.302 1.418 RESID 84 (Q): HA 4.020 4.020 4.057 -0.037 RESID 84 (Q): C 174.979 174.979 179.115 -4.136 RESID 84 (Q): CA 57.000 57.000 58.778 -1.778 RESID 84 (Q): CB 25.507 25.507 28.459 -2.952 RESID 84 (Q): H 8.037 8.037 8.637 -0.600 RESID 85 (V): N 118.966 118.966 119.818 -0.852 RESID 85 (V): HA 3.660 3.660 3.811 -0.151 RESID 85 (V): C 175.691 175.691 177.093 -1.402 RESID 85 (V): CA 63.969 63.969 64.948 -0.979 RESID 85 (V): CB 29.001 29.001 31.634 -2.633 RESID 85 (V): H 7.746 7.746 7.556 0.190 RESID 86 (A): N 124.438 124.438 122.272 2.166 RESID 86 (A): HA 4.150 4.150 4.109 0.041 RESID 86 (A): C 175.344 175.344 179.689 -4.345 RESID 86 (A): CA 52.448 52.448 55.394 -2.946 RESID 86 (A): CB 16.273 16.273 17.968 -1.695 RESID 86 (A): H 8.526 8.526 7.731 0.795 RESID 87 (E): N 118.476 118.476 117.230 1.246 RESID 87 (E): HA 4.030 4.030 4.063 -0.033 RESID 87 (E): C 176.035 176.035 178.470 -2.435 RESID 87 (E): CA 56.700 56.700 58.575 -1.875 RESID 87 (E): CB 25.400 25.400 29.136 -3.736 RESID 87 (E): H 9.083 9.083 7.809 1.274 RESID 88 (R): N 118.853 118.853 119.077 -0.224 RESID 88 (R): HA 4.030 4.030 4.243 -0.213 RESID 88 (R): C 175.522 175.522 178.160 -2.638 RESID 88 (R): CA 57.618 57.618 57.079 0.539 RESID 88 (R): CB 27.608 27.608 29.916 -2.308 RESID 88 (R): H 7.408 7.408 8.339 -0.931 RESID 89 (F): N 121.409 121.409 121.151 0.258 RESID 89 (F): HA 4.410 4.410 4.329 0.081 RESID 89 (F): C 179.187 179.187 177.834 1.353 RESID 89 (F): CA 58.100 58.100 61.326 -3.226 RESID 89 (F): CB 36.700 36.700 39.166 -2.466 RESID 89 (F): H 7.189 7.189 8.549 -1.360 RESID 90 (V): N 119.402 119.402 115.987 3.415 RESID 90 (V): HA 3.120 3.120 3.734 -0.614 RESID 90 (V): C 179.208 179.208 177.677 1.531 RESID 90 (V): CA 64.190 64.190 66.051 -1.861 RESID 90 (V): CB 28.784 28.784 30.654 -1.869 RESID 90 (V): H 8.101 8.101 7.996 0.105 RESID 91 (K): N 118.600 118.600 119.594 -0.994 RESID 91 (K): HA 3.800 3.800 4.073 -0.273 RESID 91 (K): C 176.409 176.409 178.931 -2.522 RESID 91 (K): CA 57.400 57.400 59.119 -1.719 RESID 91 (K): CB 29.800 29.800 31.849 -2.049 RESID 91 (K): H 7.930 7.930 7.600 0.330 RESID 92 (A): N 121.866 121.866 122.156 -0.290 RESID 92 (A): HA 3.950 3.950 4.133 -0.183 RESID 92 (A): C 175.359 175.359 179.604 -4.245 RESID 92 (A): CA 53.083 53.083 54.788 -1.705 RESID 92 (A): CB 14.671 14.671 18.252 -3.581 RESID 92 (A): H 7.521 7.521 8.092 -0.571 RESID 93 (I): N 119.093 119.093 118.570 0.523 RESID 93 (I): HA 3.390 3.390 3.720 -0.330 RESID 93 (I): C 177.295 177.295 177.797 -0.502 RESID 93 (I): CA 60.240 60.240 64.464 -4.224 RESID 93 (I): CB 31.948 31.948 37.751 -5.803 RESID 93 (I): H 8.001 8.001 7.845 0.156 RESID 94 (K): N 116.932 116.932 119.003 -2.071 RESID 94 (K): HA 3.640 3.640 3.950 -0.310 RESID 94 (K): CA 58.815 58.815 60.572 -1.757 RESID 94 (K): CB 29.760 29.760 31.893 -2.133 RESID 94 (K): H 7.687 7.687 7.984 -0.297 RESID 95 (E): N 117.800 117.800 118.981 -1.181 RESID 95 (E): HA 3.940 3.940 4.043 -0.103 RESID 95 (E): C 174.251 174.251 179.180 -4.929 RESID 95 (E): CA 56.700 56.700 59.508 -2.808 RESID 95 (E): CB 27.697 27.697 29.210 -1.513 RESID 95 (E): H 8.230 8.230 7.833 0.397 RESID 96 (E): N 118.069 118.069 118.525 -0.456 RESID 96 (E): HA 4.120 4.120 4.059 0.061 RESID 96 (E): C 175.679 175.679 178.784 -3.105 RESID 96 (E): CA 55.481 55.481 58.860 -3.379 RESID 96 (E): CB 25.962 25.962 29.247 -3.285 RESID 96 (E): H 8.702 8.702 7.699 1.003 RESID 97 (A): N 122.078 122.078 122.028 0.050 RESID 97 (A): HA 4.020 4.020 4.076 -0.056 RESID 97 (A): C 175.621 175.621 179.966 -4.345 RESID 97 (A): CA 53.670 53.670 54.953 -1.283 RESID 97 (A): CB 15.326 15.326 18.387 -3.061 RESID 97 (A): H 8.807 8.807 7.799 1.008 RESID 98 (E): N 115.627 115.627 117.541 -1.914 RESID 98 (E): HA 3.890 3.890 4.050 -0.160 RESID 98 (E): C 174.926 174.926 177.725 -2.799 RESID 98 (E): CA 56.542 56.542 58.866 -2.324 RESID 98 (E): CB 26.247 26.247 29.402 -3.155 RESID 98 (E): H 7.796 7.796 7.873 -0.077 RESID 99 (K): N 118.873 118.873 116.106 2.767 RESID 99 (K): HA 4.040 4.040 4.274 -0.234 RESID 99 (K): C 175.810 175.810 177.709 -1.899 RESID 99 (K): CA 57.200 57.200 57.281 -0.081 RESID 99 (K): CB 29.901 29.901 32.611 -2.710 RESID 99 (K): H 7.516 7.516 7.472 0.044 RESID 100 (L): N 118.728 118.728 120.667 -1.939 RESID 100 (L): HA 4.410 4.410 4.349 0.061 RESID 100 (L): C 176.374 176.374 177.691 -1.317 RESID 100 (L): CA 52.482 52.482 55.050 -2.568 RESID 100 (L): CB 40.000 40.000 42.056 -2.056 RESID 100 (L): H 7.660 7.660 8.078 -0.418 RESID 101 (K): N 121.987 121.987 120.333 1.654 RESID 101 (K): HA 3.970 3.970 3.974 -0.004 RESID 101 (K): C 176.435 176.435 176.948 -0.513 RESID 101 (K): CA 58.000 58.000 58.699 -0.699 RESID 101 (K): CB 30.100 30.100 32.488 -2.388 RESID 101 (K): H 7.631 7.631 7.770 -0.139 RESID 102 (K): N 116.559 116.559 110.015 6.544 RESID 102 (K): HA 4.340 4.340 4.358 -0.018 RESID 102 (K): C 177.301 177.301 176.009 1.292 RESID 102 (K): CA 55.286 55.286 56.557 -1.271 RESID 102 (K): CB 29.802 29.802 32.782 -2.980 RESID 102 (K): H 8.240 8.240 7.763 0.477 RESID 103 (S): N 112.546 112.546 117.599 -5.053 RESID 103 (S): HA 4.550 4.550 4.605 -0.055 RESID 103 (S): C 179.309 179.309 174.007 5.302 RESID 103 (S): CA 56.000 56.000 58.850 -2.850 RESID 103 (S): CB 61.900 61.900 62.345 -0.445 RESID 103 (S): H 7.877 7.877 7.983 -0.106 RESID 104 (G): N 111.508 111.508 109.483 2.025 RESID 104 (G): C 181.255 181.255 173.454 7.801 RESID 104 (G): CA 43.236 43.236 45.631 -2.395 RESID 104 (G): H 8.529 8.529 7.624 0.905 RESID 105 (S): N 115.615 115.615 115.314 0.301 RESID 105 (S): HA 4.670 4.670 4.055 0.615 RESID 105 (S): C 180.163 180.163 175.608 4.555 RESID 105 (S): CA 54.506 54.506 58.977 -4.471 RESID 105 (S): CB 62.200 62.200 63.469 -1.269 RESID 105 (S): H 7.680 7.680 8.218 -0.538 RESID 106 (S): N 117.767 117.767 117.703 0.064 RESID 106 (S): HA 4.430 4.430 4.186 0.244 RESID 106 (S): C 178.289 178.289 176.841 1.448 RESID 106 (S): CA 58.200 58.200 60.938 -2.737 RESID 106 (S): CB 60.505 60.505 63.035 -2.530 RESID 106 (S): H 8.754 8.754 8.872 -0.118 RESID 107 (G): N 109.025 109.025 109.789 -0.764 RESID 107 (G): C 178.538 178.538 175.663 2.875 RESID 107 (G): CA 43.706 43.706 46.180 -2.474 RESID 107 (G): H 8.369 8.369 8.129 0.240 RESID 108 (A): N 124.997 124.997 124.947 0.050 RESID 108 (A): HA 3.860 3.860 4.126 -0.266 RESID 108 (A): C 176.308 176.308 179.030 -2.722 RESID 108 (A): CA 51.691 51.691 54.699 -3.008 RESID 108 (A): CB 15.365 15.365 18.250 -2.885 RESID 108 (A): H 7.682 7.682 8.134 -0.452 RESID 109 (F): N 116.834 116.834 119.441 -2.607 RESID 109 (F): HA 4.380 4.380 4.140 0.240 RESID 109 (F): C 176.295 176.295 177.274 -0.979 RESID 109 (F): CA 58.200 58.200 60.541 -2.341 RESID 109 (F): CB 34.900 34.900 39.011 -4.112 RESID 109 (F): H 6.899 6.899 7.878 -0.979 RESID 110 (S): N 115.486 115.486 115.622 -0.136 RESID 110 (S): HA 4.260 4.260 3.882 0.378 RESID 110 (S): C 178.371 178.371 176.646 1.725 RESID 110 (S): CA 59.700 59.700 62.095 -2.395 RESID 110 (S): CB 59.700 59.700 62.528 -2.828 RESID 110 (S): H 8.635 8.635 7.964 0.671 RESID 111 (A): N 122.463 122.463 125.051 -2.588 RESID 111 (A): HA 4.310 4.310 4.095 0.215 RESID 111 (A): C 173.398 173.398 179.818 -6.420 RESID 111 (A): CA 52.315 52.315 54.728 -2.413 RESID 111 (A): CB 15.700 15.700 18.518 -2.818 RESID 111 (A): H 7.369 7.369 7.459 -0.090 RESID 112 (M): N 118.520 118.520 117.454 1.066 RESID 112 (M): HA 3.910 3.910 4.013 -0.103 RESID 112 (M): CA 58.135 58.135 59.270 -1.135 RESID 112 (M): CB 30.060 30.060 32.931 -2.870 RESID 112 (M): H 7.855 7.855 8.249 -0.394 RESID 113 (Y): HA 4.170 4.170 4.000 0.170 RESID 113 (Y): CA 59.500 59.500 60.337 -0.837 RESID 113 (Y): CB 35.400 35.400 37.887 -2.487 RESID 114 (D): N 119.200 119.200 119.310 -0.110 RESID 114 (D): HA 4.140 4.140 4.136 0.004 RESID 114 (D): CA 54.900 54.900 57.476 -2.576 RESID 114 (D): CB 37.000 37.000 39.929 -2.929 RESID 114 (D): H 8.400 8.400 8.368 0.032 RESID 115 (L): N 119.800 119.800 119.664 0.136 RESID 115 (L): HA 4.180 4.180 3.989 0.191 RESID 115 (L): C 176.370 176.370 178.658 -2.288 RESID 115 (L): CA 55.332 55.332 57.646 -2.314 RESID 115 (L): CB 40.198 40.198 41.785 -1.587 RESID 115 (L): H 7.560 7.560 7.259 0.301 RESID 116 (M): N 118.561 118.561 116.335 2.226 RESID 116 (M): HA 3.970 3.970 3.914 0.056 RESID 116 (M): CA 58.631 58.631 58.040 0.591 RESID 116 (M): CB 31.500 31.500 30.996 0.504 RESID 116 (M): H 7.765 7.765 8.108 -0.343 RESID 117 (I): N 120.300 120.300 118.020 2.280 RESID 117 (I): HA 3.630 3.630 3.693 -0.063 RESID 117 (I): C 175.573 175.573 177.324 -1.751 RESID 117 (I): CA 59.500 59.500 64.126 -4.626 RESID 117 (I): CB 33.200 33.200 38.064 -4.864 RESID 117 (I): H 8.100 8.100 7.233 0.867 RESID 118 (D): N 121.732 121.732 120.623 1.109 RESID 118 (D): HA 4.290 4.290 4.369 -0.079 RESID 118 (D): C 175.355 175.355 178.098 -2.743 RESID 118 (D): CA 55.300 55.300 57.117 -1.817 RESID 118 (D): CB 39.000 39.000 40.820 -1.820 RESID 118 (D): H 8.159 8.159 7.802 0.357 RESID 119 (V): N 109.788 109.788 117.672 -7.884 RESID 119 (V): HA 3.770 3.770 4.009 -0.239 RESID 119 (V): C 178.488 178.488 176.965 1.523 RESID 119 (V): CA 61.174 61.174 63.885 -2.711 RESID 119 (V): CB 28.800 28.800 32.203 -3.403 RESID 119 (V): H 7.857 7.857 8.360 -0.503 RESID 120 (S): N 117.284 117.284 116.041 1.243 RESID 120 (S): HA 3.890 3.890 4.160 -0.270 RESID 120 (S): C 180.093 180.093 175.928 4.165 RESID 120 (S): CA 60.800 60.800 61.731 -0.931 RESID 120 (S): CB 60.800 60.800 62.783 -1.983 RESID 120 (S): H 7.539 7.539 7.931 -0.392 RESID 121 (K): N 119.276 119.276 121.625 -2.349 RESID 121 (K): HA 4.180 4.180 4.130 0.050 RESID 121 (K): CA 58.745 58.745 61.232 -2.487 RESID 121 (K): CB 26.718 26.718 30.618 -3.900 RESID 121 (K): H 6.877 6.877 7.416 -0.539 RESID 122 (P): HA 4.430 4.430 4.248 0.182 RESID 122 (P): C 176.630 176.630 178.621 -1.991 RESID 122 (P): CA 62.952 62.952 65.427 -2.475 RESID 122 (P): CB 27.346 27.346 31.478 -4.132 RESID 123 (L): N 113.839 113.839 118.905 -5.066 RESID 123 (L): HA 3.970 3.970 3.980 -0.010 RESID 123 (L): C 176.000 176.000 178.078 -2.078 RESID 123 (L): CA 54.999 54.999 56.950 -1.951 RESID 123 (L): CB 37.700 37.700 41.761 -4.061 RESID 123 (L): H 6.715 6.715 7.742 -1.027 RESID 124 (E): N 120.000 120.000 118.524 1.476 RESID 124 (E): HA 4.110 4.110 3.839 0.271 RESID 124 (E): C 173.219 173.219 178.510 -5.291 RESID 124 (E): CA 57.000 57.000 58.782 -1.782 RESID 124 (E): CB 26.700 26.700 28.770 -2.070 RESID 124 (E): H 8.025 8.025 7.686 0.339 RESID 125 (E): N 120.313 120.313 120.412 -0.099 RESID 125 (E): HA 3.990 3.990 4.018 -0.028 RESID 125 (E): C 177.734 177.734 178.600 -0.866 RESID 125 (E): CA 56.583 56.583 58.682 -2.099 RESID 125 (E): CB 26.738 26.738 29.524 -2.786 RESID 125 (E): H 7.821 7.821 8.263 -0.442 RESID 126 (I): N 108.644 108.644 117.362 -8.718 RESID 126 (I): HA 4.220 4.220 4.054 0.166 RESID 126 (I): C 180.624 180.624 175.451 5.173 RESID 126 (I): CA 56.496 56.496 60.390 -3.894 RESID 126 (I): CB 35.962 35.962 38.185 -2.223 RESID 126 (I): H 6.930 6.930 7.561 -0.631 RESID 127 (G): N 103.229 103.229 107.506 -4.277 RESID 127 (G): C 179.309 179.309 174.269 5.040 RESID 127 (G): CA 43.286 43.286 45.613 -2.327 RESID 127 (G): H 7.371 7.371 7.697 -0.326 RESID 128 (I): N 122.701 122.701 117.908 4.793 RESID 128 (I): HA 4.110 4.110 4.239 -0.129 RESID 128 (I): C 180.818 180.818 176.252 4.566 RESID 128 (I): CA 57.311 57.311 60.245 -2.934 RESID 128 (I): CB 30.304 30.304 39.410 -9.106 RESID 128 (I): H 8.001 8.001 7.464 0.537 RESID 129 (Q): N 122.400 122.400 119.622 2.778 RESID 129 (Q): HA 4.020 4.020 4.083 -0.063 RESID 129 (Q): C 177.999 177.999 176.302 1.697 RESID 129 (Q): CA 55.200 55.200 57.565 -2.365 RESID 129 (Q): CB 26.552 26.552 27.340 -0.788 RESID 129 (Q): H 7.563 7.563 8.720 -1.157 RESID 130 (K): N 116.060 116.060 120.335 -4.275 RESID 130 (K): HA 4.140 4.140 4.193 -0.053 RESID 130 (K): C 177.411 177.411 178.173 -0.762 RESID 130 (K): CA 54.500 54.500 58.324 -3.824 RESID 130 (K): CB 26.748 26.748 32.344 -5.596 RESID 130 (K): H 9.302 9.302 7.431 1.871 RESID 131 (M): N 119.708 119.708 117.126 2.582 RESID 131 (M): HA 4.380 4.380 4.155 0.225 RESID 131 (M): C 177.362 177.362 178.667 -1.305 RESID 131 (M): CA 55.550 55.550 58.641 -3.091 RESID 131 (M): CB 29.547 29.547 32.386 -2.838 RESID 131 (M): H 7.455 7.455 7.926 -0.471 RESID 132 (T): N 115.600 115.600 110.970 4.630 RESID 132 (T): HA 4.040 4.040 4.016 0.024 RESID 132 (T): C 177.515 177.515 177.036 0.479 RESID 132 (T): CA 65.500 65.500 65.343 0.157 RESID 132 (T): CB 64.800 64.800 68.060 -3.260 RESID 132 (T): H 9.442 9.442 7.436 2.006 RESID 133 (G): N 108.898 108.898 109.512 -0.614 RESID 133 (G): C 178.860 178.860 175.827 3.033 RESID 133 (G): CA 44.500 44.500 47.436 -2.936 RESID 133 (G): H 7.962 7.962 7.755 0.207 RESID 134 (T): N 119.852 119.852 118.591 1.261 RESID 134 (T): C 178.184 178.184 176.661 1.523 RESID 134 (T): CA 64.800 64.800 66.577 -1.777 RESID 134 (T): CB 66.537 66.537 68.474 -1.937 RESID 134 (T): H 8.007 8.007 7.453 0.554 RESID 135 (V): N 122.574 122.574 120.909 1.665 RESID 135 (V): HA 3.490 3.490 3.573 -0.083 RESID 135 (V): C 177.397 177.397 177.446 -0.049 RESID 135 (V): CA 64.745 64.745 66.775 -2.030 RESID 135 (V): CB 29.440 29.440 31.136 -1.696 RESID 135 (V): H 7.614 7.614 8.372 -0.758 RESID 136 (K): N 118.311 118.311 118.977 -0.666 RESID 136 (K): HA 4.300 4.300 4.123 0.177 RESID 136 (K): C 174.212 174.212 179.948 -5.736 RESID 136 (K): CA 57.617 57.617 59.473 -1.856 RESID 136 (K): CB 30.110 30.110 32.207 -2.097 RESID 136 (K): H 8.343 8.343 7.588 0.755 RESID 137 (E): N 118.896 118.896 119.886 -0.990 RESID 137 (E): HA 3.980 3.980 4.138 -0.158 RESID 137 (E): C 174.759 174.759 178.850 -4.091 RESID 137 (E): CA 56.700 56.700 58.969 -2.269 RESID 137 (E): CB 26.345 26.345 29.066 -2.721 RESID 137 (E): H 8.784 8.784 7.982 0.802 RESID 138 (A): N 122.679 122.679 121.195 1.484 RESID 138 (A): HA 4.130 4.130 4.130 0.000 RESID 138 (A): C 174.800 174.800 178.068 -3.268 RESID 138 (A): CA 52.492 52.492 54.500 -2.008 RESID 138 (A): CB 15.902 15.902 18.329 -2.428 RESID 138 (A): H 7.798 7.798 8.326 -0.528 RESID 139 (A): N 120.505 120.505 118.875 1.630 RESID 139 (A): HA 4.270 4.270 4.662 -0.392 RESID 139 (A): C 176.113 176.113 178.800 -2.687 RESID 139 (A): CA 50.336 50.336 53.174 -2.838 RESID 139 (A): CB 15.918 15.918 18.753 -2.835 RESID 139 (A): H 7.892 7.892 7.516 0.376 RESID 140 (Q): N 115.506 115.506 117.321 -1.815 RESID 140 (Q): HA 3.960 3.960 4.215 -0.255 RESID 140 (Q): C 177.350 177.350 177.706 -0.356 RESID 140 (Q): CA 54.984 54.984 57.813 -2.829 RESID 140 (Q): CB 26.000 26.000 29.197 -3.197 RESID 140 (Q): H 7.345 7.345 8.028 -0.683 RESID 141 (K): N 117.947 117.947 119.873 -1.926 RESID 141 (K): HA 4.200 4.200 4.372 -0.172 RESID 141 (K): C 177.315 177.315 176.718 0.597 RESID 141 (K): CA 55.359 55.359 57.459 -2.100 RESID 141 (K): CB 30.769 30.769 34.114 -3.345 RESID 141 (K): H 7.101 7.101 7.716 -0.615 RESID 142 (T): N 110.963 110.963 118.600 -7.637 RESID 142 (T): HA 4.590 4.590 4.762 -0.172 RESID 142 (T): CA 52.532 52.532 59.327 -6.795 RESID 142 (T): CB 67.827 67.827 69.443 -1.616 RESID 142 (T): H 7.976 7.976 7.896 0.080 RESID 143 (P): HA 4.480 4.480 4.472 0.008 RESID 143 (P): C 176.747 176.747 176.679 0.068 RESID 143 (P): CA 60.100 60.100 62.424 -2.324 RESID 143 (P): CB 30.263 30.263 32.507 -2.244 RESID 144 (A): N 125.820 125.820 124.611 1.209 RESID 144 (A): HA 3.980 3.980 3.994 -0.014 RESID 144 (A): C 179.458 179.458 177.236 2.222 RESID 144 (A): CA 49.135 49.135 51.820 -2.685 RESID 144 (A): CB 15.030 15.030 17.596 -2.566 RESID 144 (A): H 8.514 8.514 8.239 0.275 RESID 145 (T): N 103.900 103.900 109.631 -5.731 RESID 145 (T): HA 4.420 4.420 3.942 0.478 RESID 145 (T): C 180.482 180.482 174.303 6.179 RESID 145 (T): CA 58.494 58.494 63.072 -4.578 RESID 145 (T): CB 67.100 67.100 68.651 -1.551 RESID 145 (T): H 7.369 7.369 7.634 -0.265 RESID 146 (T): N 108.100 108.100 114.396 -6.296 RESID 146 (T): HA 4.230 4.230 4.363 -0.133 RESID 146 (T): C 181.578 181.578 173.689 7.889 RESID 146 (T): CA 56.287 56.287 61.238 -4.951 RESID 146 (T): CB 70.627 70.627 71.780 -1.153 RESID 146 (T): H 7.085 7.085 6.936 0.149 RESID 147 (A): N 123.948 123.948 125.134 -1.186 RESID 147 (A): HA 3.140 3.140 3.887 -0.747 RESID 147 (A): C 176.068 176.068 178.609 -2.541 RESID 147 (A): CA 52.485 52.485 55.537 -3.052 RESID 147 (A): CB 16.219 16.219 18.698 -2.479 RESID 147 (A): H 8.020 8.020 8.649 -0.629 RESID 148 (D): N 114.252 114.252 119.788 -5.536 RESID 148 (D): HA 4.180 4.180 4.369 -0.189 RESID 148 (D): C 175.290 175.290 178.215 -2.925 RESID 148 (D): CA 54.744 54.744 56.724 -1.980 RESID 148 (D): CB 37.228 37.228 39.913 -2.685 RESID 148 (D): H 8.070 8.070 8.507 -0.437 RESID 149 (G): N 110.182 110.182 106.567 3.615 RESID 149 (G): C 180.321 180.321 176.517 3.804 RESID 149 (G): CA 44.367 44.367 46.776 -2.409 RESID 149 (G): H 7.936 7.936 8.356 -0.420 RESID 150 (I): N 119.979 119.979 121.896 -1.917 RESID 150 (I): HA 3.780 3.780 3.877 -0.097 RESID 150 (I): C 176.836 176.836 177.295 -0.459 RESID 150 (I): CA 58.920 58.920 63.404 -4.484 RESID 150 (I): CB 32.040 32.040 38.036 -5.996 RESID 150 (I): H 7.529 7.529 7.985 -0.456 RESID 151 (I): N 120.175 120.175 121.080 -0.905 RESID 151 (I): HA 3.350 3.350 3.583 -0.233 RESID 151 (I): C 177.776 177.776 177.590 0.186 RESID 151 (I): CA 64.124 64.124 65.253 -1.129 RESID 151 (I): CB 35.434 35.434 37.706 -2.272 RESID 151 (I): H 8.388 8.388 7.995 0.393 RESID 152 (A): N 122.124 122.124 121.660 0.464 RESID 152 (A): HA 4.150 4.150 4.313 -0.163 RESID 152 (A): C 173.220 173.220 179.569 -6.349 RESID 152 (A): CA 52.479 52.479 54.463 -1.984 RESID 152 (A): CB 15.454 15.454 18.619 -3.165 RESID 152 (A): H 7.666 7.666 7.446 0.220 RESID 153 (I): N 123.049 123.049 118.498 4.551 RESID 153 (I): HA 3.570 3.570 3.671 -0.101 RESID 153 (I): C 176.921 176.921 177.291 -0.370 RESID 153 (I): CA 63.000 63.000 64.689 -1.689 RESID 153 (I): CB 36.671 36.671 37.719 -1.048 RESID 153 (I): H 8.524 8.524 7.405 1.119 RESID 154 (A): N 122.316 122.316 121.093 1.223 RESID 154 (A): HA 3.960 3.960 4.052 -0.092 RESID 154 (A): C 174.762 174.762 179.341 -4.579 RESID 154 (A): CA 52.620 52.620 54.895 -2.275 RESID 154 (A): CB 15.343 15.343 18.244 -2.901 RESID 154 (A): H 8.808 8.808 7.588 1.220 RESID 155 (Q): N 118.505 118.505 117.684 0.821 RESID 155 (Q): HA 3.770 3.770 4.215 -0.445 RESID 155 (Q): C 177.295 177.295 177.913 -0.618 RESID 155 (Q): CA 55.231 55.231 58.051 -2.820 RESID 155 (Q): CB 25.730 25.730 28.733 -3.003 RESID 155 (Q): H 8.826 8.826 7.737 1.089 RESID 156 (A): N 122.536 122.536 122.930 -0.394 RESID 156 (A): HA 4.140 4.140 4.097 0.043 RESID 156 (A): CA 52.492 52.492 54.869 -2.377 RESID 156 (A): CB 15.608 15.608 18.207 -2.599 RESID 156 (A): H 7.775 7.775 7.640 0.135 RESID 157 (M): HA 4.010 4.010 4.109 -0.099 RESID 157 (M): C 175.902 175.902 178.646 -2.744 RESID 157 (M): CA 53.800 53.800 59.052 -5.252 RESID 157 (M): CB 29.500 29.500 32.589 -3.089 RESID 158 (E): N 121.905 121.905 118.744 3.161 RESID 158 (E): HA 3.770 3.770 3.947 -0.177 RESID 158 (E): C 176.915 176.915 178.312 -1.397 RESID 158 (E): CA 57.300 57.300 59.243 -1.943 RESID 158 (E): CB 27.505 27.505 29.040 -1.535 RESID 158 (E): H 8.304 8.304 8.035 0.269 RESID 159 (D): N 119.617 119.617 119.028 0.589 RESID 159 (D): HA 4.370 4.370 4.458 -0.088 RESID 159 (D): C 175.692 175.692 178.241 -2.549 RESID 159 (D): CA 54.955 54.955 56.519 -1.564 RESID 159 (D): CB 37.265 37.265 40.902 -3.637 RESID 159 (D): H 8.990 8.990 7.616 1.374 RESID 160 (K): N 120.615 120.615 120.242 0.373 RESID 160 (K): HA 4.290 4.290 4.192 0.098 RESID 160 (K): C 176.492 176.492 178.920 -2.428 RESID 160 (K): CA 56.371 56.371 58.594 -2.223 RESID 160 (K): CB 28.307 28.307 32.339 -4.032 RESID 160 (K): H 7.345 7.345 7.875 -0.530 RESID 161 (L): N 118.928 118.928 118.632 0.296 RESID 161 (L): HA 3.840 3.840 3.977 -0.137 RESID 161 (L): C 175.923 175.923 178.523 -2.600 RESID 161 (L): CA 56.065 56.065 58.083 -2.018 RESID 161 (L): CB 38.400 38.400 41.459 -3.059 RESID 161 (L): H 8.501 8.501 7.857 0.644 RESID 162 (N): N 117.228 117.228 117.594 -0.366 RESID 162 (N): HA 4.450 4.450 4.501 -0.051 RESID 162 (N): C 176.515 176.515 177.458 -0.943 RESID 162 (N): CA 53.564 53.564 56.353 -2.789 RESID 162 (N): CB 35.476 35.476 38.472 -2.996 RESID 162 (N): H 8.978 8.978 7.941 1.037 RESID 163 (N): N 120.878 120.878 119.349 1.529 RESID 163 (N): HA 4.470 4.470 4.506 -0.036 RESID 163 (N): C 176.445 176.445 178.088 -1.643 RESID 163 (N): CA 54.419 54.419 56.207 -1.788 RESID 163 (N): CB 35.997 35.997 38.474 -2.478 RESID 163 (N): H 7.976 7.976 7.721 0.255 RESID 164 (V): N 120.282 120.282 115.415 4.867 RESID 164 (V): HA 3.770 3.770 3.857 -0.087 RESID 164 (V): C 175.625 175.625 177.425 -1.800 RESID 164 (V): CA 64.126 64.126 65.878 -1.752 RESID 164 (V): CB 29.011 29.011 31.519 -2.508 RESID 164 (V): H 8.476 8.476 7.981 0.495 RESID 165 (N): N 120.633 120.633 119.353 1.280 RESID 165 (N): HA 4.410 4.410 4.557 -0.147 RESID 165 (N): C 175.445 175.445 177.711 -2.266 RESID 165 (N): CA 53.871 53.871 56.753 -2.882 RESID 165 (N): CB 36.621 36.621 38.640 -2.019 RESID 165 (N): H 9.031 9.031 8.020 1.011 RESID 166 (K): N 122.353 122.353 119.995 2.358 RESID 166 (K): HA 4.140 4.140 4.084 0.056 RESID 166 (K): C 176.115 176.115 178.999 -2.884 RESID 166 (K): CA 57.661 57.661 58.926 -1.265 RESID 166 (K): CB 29.407 29.407 32.261 -2.854 RESID 166 (K): H 8.136 8.136 8.223 -0.087 RESID 167 (K): N 118.365 118.365 118.183 0.182 RESID 167 (K): HA 4.170 4.170 4.269 -0.099 RESID 167 (K): C 174.344 174.344 179.163 -4.819 RESID 167 (K): CA 57.077 57.077 58.147 -1.069 RESID 167 (K): CB 29.278 29.278 32.232 -2.954 RESID 167 (K): H 7.486 7.486 7.592 -0.106 RESID 168 (Q): N 117.217 117.217 119.463 -2.246 RESID 168 (Q): HA 4.160 4.160 4.105 0.055 RESID 168 (Q): C 176.260 176.260 178.673 -2.413 RESID 168 (Q): CA 54.919 54.919 58.641 -3.722 RESID 168 (Q): CB 25.449 25.449 28.704 -3.255 RESID 168 (Q): H 8.440 8.440 8.184 0.256 RESID 169 (H): N 116.407 116.407 117.788 -1.381 RESID 169 (H): HA 4.030 4.030 4.320 -0.290 RESID 169 (H): C 176.684 176.684 177.455 -0.771 RESID 169 (H): CA 58.980 58.980 59.823 -0.843 RESID 169 (H): CB 25.148 25.148 29.430 -4.282 RESID 169 (H): H 8.202 8.202 8.148 0.054 RESID 170 (D): N 122.480 122.480 119.321 3.159 RESID 170 (D): HA 4.370 4.370 4.415 -0.045 RESID 170 (D): C 176.647 176.647 177.604 -0.957 RESID 170 (D): CA 54.960 54.960 57.215 -2.255 RESID 170 (D): CB 37.160 37.160 40.734 -3.574 RESID 170 (D): H 8.700 8.700 7.973 0.727 RESID 171 (A): N 122.452 122.452 122.144 0.308 RESID 171 (A): HA 4.150 4.150 4.124 0.026 RESID 171 (A): CA 52.492 52.492 54.848 -2.356 RESID 171 (A): CB 15.608 15.608 18.458 -2.850 RESID 171 (A): H 7.770 7.770 7.359 0.411 RESID 172 (L): N 120.500 120.500 118.996 1.504 RESID 172 (L): HA 3.950 3.950 3.975 -0.025 RESID 172 (L): C 176.027 176.027 178.689 -2.662 RESID 172 (L): CA 55.152 55.152 57.836 -2.684 RESID 172 (L): CB 39.800 39.800 42.016 -2.216 RESID 172 (L): H 8.000 8.000 7.582 0.418 RESID 173 (K): N 119.755 119.755 118.494 1.261 RESID 173 (K): HA 4.000 4.000 4.058 -0.058 RESID 173 (K): C 176.120 176.120 179.324 -3.204 RESID 173 (K): CA 56.522 56.522 58.875 -2.353 RESID 173 (K): CB 29.453 29.453 32.239 -2.786 RESID 173 (K): H 7.858 7.858 8.198 -0.340 RESID 174 (N): N 116.584 116.584 117.987 -1.403 RESID 174 (N): HA 4.520 4.520 4.667 -0.147 RESID 174 (N): C 177.958 177.958 176.978 0.980 RESID 174 (N): CA 52.513 52.513 54.590 -2.077 RESID 174 (N): CB 36.029 36.029 38.835 -2.806 RESID 174 (N): H 7.715 7.715 7.897 -0.182 RESID 175 (L): N 120.378 120.378 121.481 -1.103 RESID 175 (L): HA 4.120 4.120 4.062 0.058 RESID 175 (L): C 175.981 175.981 177.571 -1.590 RESID 175 (L): CA 54.834 54.834 57.852 -3.018 RESID 175 (L): CB 39.540 39.540 42.057 -2.517 RESID 175 (L): H 7.614 7.614 8.104 -0.490 RESID 176 (K): N 119.162 119.162 118.030 1.132 RESID 176 (K): HA 4.140 4.140 4.010 0.130 RESID 176 (K): C 176.663 176.663 177.600 -0.937 RESID 176 (K): CA 54.905 54.905 59.032 -4.127 RESID 176 (K): CB 29.677 29.677 32.247 -2.570 RESID 176 (K): H 7.878 7.878 7.577 0.301 RESID 177 (E): N 119.896 119.896 117.514 2.382 RESID 177 (E): HA 4.160 4.160 4.113 0.047 RESID 177 (E): C 177.300 177.300 178.133 -0.833 RESID 177 (E): CA 54.890 54.890 58.174 -3.284 RESID 177 (E): CB 27.078 27.078 29.544 -2.466 RESID 177 (E): H 8.007 8.007 7.584 0.423 RESID 178 (K): N 120.878 120.878 117.491 3.387 RESID 178 (K): HA 4.200 4.200 4.151 0.049 RESID 178 (K): C 177.747 177.747 177.833 -0.086 RESID 178 (K): CA 54.419 54.419 58.154 -3.735 RESID 178 (K): CB 30.018 30.018 32.785 -2.767 RESID 178 (K): H 7.979 7.979 7.560 0.419 RESID 179 (A): N 123.591 123.591 120.652 2.939 RESID 179 (A): HA 4.250 4.250 4.357 -0.107 RESID 179 (A): C 176.648 176.648 176.919 -0.271 RESID 179 (A): CA 50.134 50.134 51.393 -1.259 RESID 179 (A): CB 16.246 16.246 17.435 -1.189 RESID 179 (A): H 7.959 7.959 7.418 0.541 RESID 180 (K): N 120.035 120.035 121.778 -1.743 RESID 180 (K): HA 4.290 4.290 4.201 0.089 RESID 180 (K): C 177.694 177.694 178.127 -0.433 RESID 180 (K): CA 54.084 54.084 56.896 -2.812 RESID 180 (K): CB 30.204 30.204 32.579 -2.375 RESID 180 (K): H 8.053 8.053 7.808 0.245 RESID 181 (T): N 114.465 114.465 110.148 4.317 RESID 181 (T): HA 4.290 4.290 4.387 -0.097 RESID 181 (T): C 180.484 180.484 175.305 5.179 RESID 181 (T): CA 59.000 59.000 61.941 -2.941 RESID 181 (T): CB 67.134 67.134 68.491 -1.357 RESID 181 (T): H 7.963 7.963 8.194 -0.231 RESID 182 (A): N 126.390 126.390 123.951 2.439 RESID 182 (A): HA 4.380 4.380 4.322 0.058 RESID 182 (A): C 176.914 176.914 177.684 -0.770 RESID 182 (A): CA 49.928 49.928 52.636 -2.708 RESID 182 (A): CB 16.704 16.704 18.475 -1.771 RESID 182 (A): H 8.214 8.214 8.198 0.016 RESID 183 (T): N 113.501 113.501 114.707 -1.206 RESID 183 (T): HA 4.410 4.410 4.189 0.221 RESID 183 (T): C 179.980 179.980 174.567 5.413 RESID 183 (T): CA 58.977 58.977 61.829 -2.852 RESID 183 (T): CB 67.096 67.096 69.391 -2.295 RESID 183 (T): H 8.130 8.130 7.649 0.481 RESID 184 (T): N 116.540 116.540 121.051 -4.511 RESID 184 (T): HA 4.430 4.430 4.336 0.094 RESID 184 (T): C 180.724 180.724 175.481 5.243 RESID 184 (T): CA 58.970 58.970 62.604 -3.634 RESID 184 (T): CB 67.166 67.166 69.369 -2.203 RESID 184 (T): H 8.135 8.135 8.252 -0.117 N HA C CA CB H RESID 24 (T): -5.286 0.395 4.471 -5.179 0.294 0.520 RESID 25 (G): -1.409 ----- 3.792 -1.729 ----- 0.245 RESID 26 (E): 1.308 0.007 -2.132 -3.169 -3.032 0.614 RESID 27 (T): 3.275 -0.435 3.282 -0.988 -1.966 0.206 RESID 28 (K): 0.577 -0.487 -0.180 -1.131 -2.523 -0.683 RESID 29 (I): -1.381 -0.320 -1.206 -0.668 -3.606 -0.840 RESID 30 (R): -1.522 -0.338 -1.982 3.022 -0.351 0.349 RESID 31 (L): -9.052 0.182 -0.397 -4.206 -2.311 0.323 RESID 32 (E): ----- ----- 1.635 -3.397 -1.529 ----- RESID 33 (S): 1.722 0.089 ----- -3.905 -2.478 0.849 RESID 34 (S): -0.944 ----- ----- -3.808 -2.677 -0.155 RESID 35 (A): ----- -0.642 -2.834 -1.110 -2.195 ----- RESID 36 (Q): 0.877 -0.429 -0.813 -3.055 -3.646 -0.350 RESID 37 (E): -1.685 0.085 -3.862 -2.012 -2.454 0.194 RESID 38 (I): 2.431 -0.369 0.405 -0.464 -1.864 -0.668 RESID 39 (K): -1.824 -0.267 -2.916 -1.769 -2.696 -0.577 RESID 40 (D): -0.308 -0.148 -2.477 -1.807 -3.426 1.494 RESID 41 (E): 2.869 ----- ----- -3.228 -2.209 0.602 RESID 42 (I): ----- -0.206 0.244 -1.872 -3.675 0.767 RESID 43 (N): 0.187 -0.178 2.179 -4.426 -2.402 0.124 RESID 44 (K): 2.747 0.041 -0.468 -1.948 -2.267 0.704 RESID 45 (I): 7.314 -0.388 -0.884 -0.319 -2.255 -0.148 RESID 46 (K): -0.588 -0.303 -3.507 -1.253 -2.265 0.793 RESID 47 (A): 0.964 0.101 -5.734 -2.339 -2.876 0.160 RESID 48 (N): 4.203 0.152 0.370 -2.299 -3.359 0.712 RESID 49 (A): 1.650 -0.326 -2.953 -1.575 -4.521 1.775 RESID 50 (K): 0.036 0.162 -5.071 -2.035 -2.326 -0.170 RESID 51 (K): 2.372 -0.182 -1.494 -0.923 -2.659 0.028 RESID 52 (E): -2.334 0.190 0.390 -3.923 -2.203 0.569 RESID 53 (G): 0.429 ----- 5.437 -2.608 ----- -0.065 RESID 54 (V): 0.011 0.103 2.745 -3.990 -1.285 0.404 RESID 55 (K): 2.657 -0.052 -0.156 -3.001 -2.350 0.244 RESID 56 (F): -1.814 -0.046 -0.601 -2.836 -3.505 0.135 RESID 57 (E): -0.694 0.100 0.262 -2.708 -3.150 0.179 RESID 58 (A): 0.157 -0.155 -3.636 -1.941 -2.183 0.429 RESID 59 (F): -3.450 -0.037 2.616 -1.998 -2.788 -0.649 RESID 60 (T): -3.581 -0.062 3.516 -6.015 -2.527 -0.185 RESID 61 (N): -0.141 0.232 2.072 -4.632 -1.602 -0.775 RESID 62 (T): -1.638 0.434 3.994 -5.471 -1.909 -0.342 RESID 63 (Q): 1.674 0.481 0.799 -5.051 -1.618 0.821 RESID 64 (T): 2.146 -0.091 2.811 -5.304 -2.070 0.607 RESID 65 (G): 1.127 ----- 4.652 -3.793 ----- 0.664 RESID 66 (S): -2.135 0.260 3.955 -5.170 -1.305 -0.448 RESID 67 (K): 3.038 0.260 0.286 -5.146 -2.558 0.409 RESID 68 (I): 5.441 -0.020 1.473 -1.966 -2.557 0.648 RESID 69 (S): 1.201 0.178 5.225 -5.054 -2.225 -0.355 RESID 70 (E): 5.274 -0.004 ----- -3.243 -2.552 -0.590 RESID 71 (K): 0.027 ----- ----- ----- ----- 0.108 RESID 72 (P): ----- -0.283 -1.363 -1.094 -2.572 ----- RESID 73 (E): -0.397 -0.282 -0.473 -1.017 -1.762 0.084 RESID 74 (F): -2.498 -0.229 0.740 -1.231 -2.719 0.100 RESID 75 (I): -1.003 0.150 -0.100 -3.446 -2.221 -0.521 RESID 76 (L): -0.706 0.293 -2.808 -2.232 -1.162 0.245 RESID 77 (K): -4.741 0.301 -0.851 -5.156 -2.233 0.256 RESID 78 (A): 2.851 -0.015 -3.064 -2.831 -2.490 0.520 RESID 79 (K): -1.489 0.245 ----- -8.944 3.543 0.829 RESID 80 (I): 1.090 -0.059 -0.973 -1.892 -1.444 0.205 RESID 81 (K): 0.532 0.070 -2.796 -2.878 -3.282 -0.519 RESID 82 (A): -0.921 -0.467 -4.706 -1.442 -2.872 0.150 RESID 83 (I): -2.093 -0.296 ----- -1.203 -3.122 0.070 RESID 84 (Q): 1.418 -0.037 -4.136 -1.778 -2.952 -0.600 RESID 85 (V): -0.852 -0.151 -1.402 -0.979 -2.633 0.190 RESID 86 (A): 2.166 0.041 -4.345 -2.946 -1.695 0.795 RESID 87 (E): 1.246 -0.033 -2.435 -1.875 -3.736 1.274 RESID 88 (R): -0.224 -0.213 -2.638 0.539 -2.308 -0.931 RESID 89 (F): 0.258 0.081 1.353 -3.226 -2.466 -1.360 RESID 90 (V): 3.415 -0.614 1.531 -1.861 -1.869 0.105 RESID 91 (K): -0.994 -0.273 -2.522 -1.719 -2.049 0.330 RESID 92 (A): -0.290 -0.183 -4.245 -1.705 -3.581 -0.571 RESID 93 (I): 0.523 -0.330 -0.502 -4.224 -5.803 0.156 RESID 94 (K): -2.071 -0.310 ----- -1.757 -2.133 -0.297 RESID 95 (E): -1.181 -0.103 -4.929 -2.808 -1.513 0.397 RESID 96 (E): -0.456 0.061 -3.105 -3.379 -3.285 1.003 RESID 97 (A): 0.050 -0.056 -4.345 -1.283 -3.061 1.008 RESID 98 (E): -1.914 -0.160 -2.799 -2.324 -3.155 -0.077 RESID 99 (K): 2.767 -0.234 -1.899 -0.081 -2.710 0.044 RESID 100 (L): -1.939 0.061 -1.317 -2.568 -2.056 -0.418 RESID 101 (K): 1.654 -0.004 -0.513 -0.699 -2.388 -0.139 RESID 102 (K): 6.544 -0.018 1.292 -1.271 -2.980 0.477 RESID 103 (S): -5.053 -0.055 5.302 -2.850 -0.445 -0.106 RESID 104 (G): 2.025 ----- 7.801 -2.395 ----- 0.905 RESID 105 (S): 0.301 0.615 4.555 -4.471 -1.269 -0.538 RESID 106 (S): 0.064 0.244 1.448 -2.737 -2.530 -0.118 RESID 107 (G): -0.764 ----- 2.875 -2.474 ----- 0.240 RESID 108 (A): 0.050 -0.266 -2.722 -3.008 -2.885 -0.452 RESID 109 (F): -2.607 0.240 -0.979 -2.341 -4.112 -0.979 RESID 110 (S): -0.136 0.378 1.725 -2.395 -2.828 0.671 RESID 111 (A): -2.588 0.215 -6.420 -2.413 -2.818 -0.090 RESID 112 (M): 1.066 -0.103 ----- -1.135 -2.870 -0.394 RESID 113 (Y): ----- 0.170 ----- -0.837 -2.487 ----- RESID 114 (D): -0.110 0.004 ----- -2.576 -2.929 0.032 RESID 115 (L): 0.136 0.191 -2.288 -2.314 -1.587 0.301 RESID 116 (M): 2.226 0.056 ----- 0.591 0.504 -0.343 RESID 117 (I): 2.280 -0.063 -1.751 -4.626 -4.864 0.867 RESID 118 (D): 1.109 -0.079 -2.743 -1.817 -1.820 0.357 RESID 119 (V): -7.884 -0.239 1.523 -2.711 -3.403 -0.503 RESID 120 (S): 1.243 -0.270 4.165 -0.931 -1.983 -0.392 RESID 121 (K): -2.349 0.050 ----- -2.487 -3.900 -0.539 RESID 122 (P): ----- 0.182 -1.991 -2.475 -4.132 ----- RESID 123 (L): -5.066 -0.010 -2.078 -1.951 -4.061 -1.027 RESID 124 (E): 1.476 0.271 -5.291 -1.782 -2.070 0.339 RESID 125 (E): -0.099 -0.028 -0.866 -2.099 -2.786 -0.442 RESID 126 (I): -8.718 0.166 5.173 -3.894 -2.223 -0.631 RESID 127 (G): -4.277 ----- 5.040 -2.327 ----- -0.326 RESID 128 (I): 4.793 -0.129 4.566 -2.934 -9.106 0.537 RESID 129 (Q): 2.778 -0.063 1.697 -2.365 -0.788 -1.157 RESID 130 (K): -4.275 -0.053 -0.762 -3.824 -5.596 1.871 RESID 131 (M): 2.582 0.225 -1.305 -3.091 -2.838 -0.471 RESID 132 (T): 4.630 0.024 0.479 0.157 -3.260 2.006 RESID 133 (G): -0.614 ----- 3.033 -2.936 ----- 0.207 RESID 134 (T): 1.261 ----- 1.523 -1.777 -1.937 0.554 RESID 135 (V): 1.665 -0.083 -0.049 -2.030 -1.696 -0.758 RESID 136 (K): -0.666 0.177 -5.736 -1.856 -2.097 0.755 RESID 137 (E): -0.990 -0.158 -4.091 -2.269 -2.721 0.802 RESID 138 (A): 1.484 0.000 -3.268 -2.008 -2.428 -0.528 RESID 139 (A): 1.630 -0.392 -2.687 -2.838 -2.835 0.376 RESID 140 (Q): -1.815 -0.255 -0.356 -2.829 -3.197 -0.683 RESID 141 (K): -1.926 -0.172 0.597 -2.100 -3.345 -0.615 RESID 142 (T): -7.637 -0.172 ----- -6.795 -1.616 0.080 RESID 143 (P): ----- 0.008 0.068 -2.324 -2.244 ----- RESID 144 (A): 1.209 -0.014 2.222 -2.685 -2.566 0.275 RESID 145 (T): -5.731 0.478 6.179 -4.578 -1.551 -0.265 RESID 146 (T): -6.296 -0.133 7.889 -4.951 -1.153 0.149 RESID 147 (A): -1.186 -0.747 -2.541 -3.052 -2.479 -0.629 RESID 148 (D): -5.536 -0.189 -2.925 -1.980 -2.685 -0.437 RESID 149 (G): 3.615 ----- 3.804 -2.409 ----- -0.420 RESID 150 (I): -1.917 -0.097 -0.459 -4.484 -5.996 -0.456 RESID 151 (I): -0.905 -0.233 0.186 -1.129 -2.272 0.393 RESID 152 (A): 0.464 -0.163 -6.349 -1.984 -3.165 0.220 RESID 153 (I): 4.551 -0.101 -0.370 -1.689 -1.048 1.119 RESID 154 (A): 1.223 -0.092 -4.579 -2.275 -2.901 1.220 RESID 155 (Q): 0.821 -0.445 -0.618 -2.820 -3.003 1.089 RESID 156 (A): -0.394 0.043 ----- -2.377 -2.599 0.135 RESID 157 (M): ----- -0.099 -2.744 -5.252 -3.089 ----- RESID 158 (E): 3.161 -0.177 -1.397 -1.943 -1.535 0.269 RESID 159 (D): 0.589 -0.088 -2.549 -1.564 -3.637 1.374 RESID 160 (K): 0.373 0.098 -2.428 -2.223 -4.032 -0.530 RESID 161 (L): 0.296 -0.137 -2.600 -2.018 -3.059 0.644 RESID 162 (N): -0.366 -0.051 -0.943 -2.789 -2.996 1.037 RESID 163 (N): 1.529 -0.036 -1.643 -1.788 -2.478 0.255 RESID 164 (V): 4.867 -0.087 -1.800 -1.752 -2.508 0.495 RESID 165 (N): 1.280 -0.147 -2.266 -2.882 -2.019 1.011 RESID 166 (K): 2.358 0.056 -2.884 -1.265 -2.854 -0.087 RESID 167 (K): 0.182 -0.099 -4.819 -1.069 -2.954 -0.106 RESID 168 (Q): -2.246 0.055 -2.413 -3.722 -3.255 0.256 RESID 169 (H): -1.381 -0.290 -0.771 -0.843 -4.282 0.054 RESID 170 (D): 3.159 -0.045 -0.957 -2.255 -3.574 0.727 RESID 171 (A): 0.308 0.026 ----- -2.356 -2.850 0.411 RESID 172 (L): 1.504 -0.025 -2.662 -2.684 -2.216 0.418 RESID 173 (K): 1.261 -0.058 -3.204 -2.353 -2.786 -0.340 RESID 174 (N): -1.403 -0.147 0.980 -2.077 -2.806 -0.182 RESID 175 (L): -1.103 0.058 -1.590 -3.018 -2.517 -0.490 RESID 176 (K): 1.132 0.130 -0.937 -4.127 -2.570 0.301 RESID 177 (E): 2.382 0.047 -0.833 -3.284 -2.466 0.423 RESID 178 (K): 3.387 0.049 -0.086 -3.735 -2.767 0.419 RESID 179 (A): 2.939 -0.107 -0.271 -1.259 -1.189 0.541 RESID 180 (K): -1.743 0.089 -0.433 -2.812 -2.375 0.245 RESID 181 (T): 4.317 -0.097 5.179 -2.941 -1.357 -0.231 RESID 182 (A): 2.439 0.058 -0.770 -2.708 -1.771 0.016 RESID 183 (T): -1.206 0.221 5.413 -2.852 -2.295 0.481 RESID 184 (T): -4.511 0.094 5.243 -3.634 -2.203 -0.117 DATA CS_STAT_INFO N RMS: 2.790 ppm Count: 154 Average Difference: -0.025 +/- 2.799 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 165 Average Difference: 0.030 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 3.025 ppm Count: 146 Average Difference: 0.375 +/- 3.012 ppm DATA CS_STAT_INFO CA RMS: 2.939 ppm Count: 161 Average Difference: 2.557 +/- 1.454 ppm DATA CS_STAT_INFO CB RMS: 2.824 ppm Count: 153 Average Difference: 2.560 +/- 1.195 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 155 Average Difference: -0.140 +/- 0.605 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 23 (L): N 121.401 121.401 123.613 -2.212 RESID 23 (L): HA 4.450 4.450 4.435 0.015 RESID 23 (L): C 178.301 178.301 177.011 1.290 RESID 23 (L): CA 51.907 51.907 54.766 -2.859 RESID 23 (L): CB 40.685 40.685 42.846 -2.161 RESID 23 (L): H 8.862 8.862 8.282 0.580 RESID 24 (T): N 112.555 112.555 118.711 -6.156 RESID 24 (T): HA 4.630 4.630 4.331 0.299 RESID 24 (T): C 179.427 179.427 174.575 4.852 RESID 24 (T): CA 57.666 57.666 63.104 -5.438 RESID 24 (T): CB 69.910 69.910 69.568 0.342 RESID 24 (T): H 8.662 8.662 8.154 0.508 RESID 25 (G): N 108.584 108.584 111.344 -2.760 RESID 25 (G): C 179.516 179.516 173.712 5.804 RESID 25 (G): CA 43.900 43.900 44.508 -0.608 RESID 25 (G): H 8.537 8.537 8.246 0.291 RESID 26 (E): N 124.433 124.433 119.698 4.735 RESID 26 (E): HA 3.980 3.980 4.224 -0.244 RESID 26 (E): C 176.555 176.555 177.448 -0.893 RESID 26 (E): CA 56.430 56.430 56.699 -0.269 RESID 26 (E): CB 26.200 26.200 30.252 -4.052 RESID 26 (E): H 8.893 8.893 8.582 0.311 RESID 27 (T): N 117.620 117.620 117.066 0.554 RESID 27 (T): HA 3.690 3.690 4.102 -0.412 RESID 27 (T): C 179.362 179.362 176.167 3.195 RESID 27 (T): CA 64.603 64.603 65.787 -1.184 RESID 27 (T): CB 66.507 66.507 68.584 -2.077 RESID 27 (T): H 7.981 7.981 8.012 -0.031 RESID 28 (K): N 120.081 120.081 118.320 1.761 RESID 28 (K): HA 3.580 3.580 4.081 -0.501 RESID 28 (K): C 177.885 177.885 177.081 0.804 RESID 28 (K): CA 57.601 57.601 58.209 -0.608 RESID 28 (K): CB 29.957 29.957 32.145 -2.188 RESID 28 (K): H 6.871 6.871 8.584 -1.713 RESID 29 (I): N 116.356 116.356 117.162 -0.806 RESID 29 (I): HA 3.780 3.780 4.058 -0.278 RESID 29 (I): C 175.116 175.116 176.599 -1.483 RESID 29 (I): CA 61.465 61.465 61.613 -0.148 RESID 29 (I): CB 35.500 35.500 38.672 -3.172 RESID 29 (I): H 7.263 7.263 7.043 0.220 RESID 30 (R): N 120.569 120.569 121.929 -1.360 RESID 30 (R): HA 4.020 4.020 4.121 -0.101 RESID 30 (R): C 174.544 174.544 176.150 -1.606 RESID 30 (R): CA 57.609 57.609 57.123 0.486 RESID 30 (R): CB 27.900 27.900 30.188 -2.288 RESID 30 (R): H 8.575 8.575 7.904 0.671 RESID 31 (L): N 115.286 115.286 125.762 -10.476 RESID 31 (L): HA 4.300 4.300 4.448 -0.148 RESID 31 (L): C 177.233 177.233 177.825 -0.592 RESID 31 (L): CA 52.777 52.777 55.885 -3.108 RESID 31 (L): CB 39.799 39.799 42.677 -2.878 RESID 31 (L): H 8.216 8.216 8.374 -0.158 RESID 32 (E): C 178.077 178.077 176.700 1.377 RESID 32 (E): CA 53.900 53.900 57.903 -4.003 RESID 32 (E): CB 27.300 27.300 30.001 -2.701 RESID 33 (S): N 116.557 116.557 112.676 3.881 RESID 33 (S): HA 4.400 4.400 4.565 -0.165 RESID 33 (S): CA 55.811 55.811 57.332 -1.521 RESID 33 (S): CB 61.214 61.214 63.246 -2.032 RESID 33 (S): H 8.248 8.248 7.698 0.550 RESID 34 (S): N 118.100 118.100 122.227 -4.127 RESID 34 (S): CA 56.100 56.100 60.500 -4.400 RESID 34 (S): CB 61.200 61.200 63.078 -1.878 RESID 34 (S): H 8.310 8.310 8.797 -0.487 RESID 35 (A): HA 3.530 3.530 3.986 -0.456 RESID 35 (A): C 175.310 175.310 179.966 -4.656 RESID 35 (A): CA 52.418 52.418 55.045 -2.627 RESID 35 (A): CB 15.710 15.710 17.934 -2.224 RESID 36 (Q): N 118.274 118.274 115.315 2.959 RESID 36 (Q): HA 3.670 3.670 4.041 -0.371 RESID 36 (Q): C 177.033 177.033 178.263 -1.230 RESID 36 (Q): CA 55.286 55.286 57.790 -2.504 RESID 36 (Q): CB 24.995 24.995 28.317 -3.322 RESID 36 (Q): H 8.008 8.008 8.168 -0.160 RESID 37 (E): N 118.330 118.330 121.000 -2.670 RESID 37 (E): HA 4.110 4.110 4.128 -0.018 RESID 37 (E): C 174.792 174.792 178.768 -3.976 RESID 37 (E): CA 57.310 57.310 58.737 -1.427 RESID 37 (E): CB 26.750 26.750 29.025 -2.275 RESID 37 (E): H 7.950 7.950 7.309 0.641 RESID 38 (I): N 117.793 117.793 120.876 -3.083 RESID 38 (I): HA 3.520 3.520 3.666 -0.146 RESID 38 (I): C 177.814 177.814 176.949 0.865 RESID 38 (I): CA 62.950 62.950 64.307 -1.357 RESID 38 (I): CB 35.431 35.431 37.919 -2.488 RESID 38 (I): H 7.183 7.183 8.161 -0.978 RESID 39 (K): N 118.913 118.913 120.282 -1.369 RESID 39 (K): HA 3.690 3.690 3.906 -0.216 RESID 39 (K): C 175.474 175.474 178.248 -2.774 RESID 39 (K): CA 57.840 57.840 60.224 -2.384 RESID 39 (K): CB 29.360 29.360 31.999 -2.639 RESID 39 (K): H 6.984 6.984 7.659 -0.675 RESID 40 (D): N 119.237 119.237 117.382 1.855 RESID 40 (D): HA 4.360 4.360 4.557 -0.197 RESID 40 (D): C 175.490 175.490 177.792 -2.302 RESID 40 (D): CA 54.637 54.637 56.136 -1.499 RESID 40 (D): CB 37.301 37.301 40.400 -3.099 RESID 40 (D): H 9.078 9.078 8.022 1.056 RESID 41 (E): N 122.263 122.263 119.680 2.583 RESID 41 (E): CA 55.929 55.929 58.813 -2.884 RESID 41 (E): CB 27.454 27.454 29.837 -2.383 RESID 41 (E): H 8.152 8.152 7.530 0.622 RESID 42 (I): HA 3.640 3.640 3.772 -0.132 RESID 42 (I): C 177.699 177.699 177.616 0.083 RESID 42 (I): CA 62.800 62.800 64.749 -1.949 RESID 42 (I): CB 33.800 33.800 37.396 -3.596 RESID 42 (I): H 8.330 8.330 8.042 0.288 RESID 43 (N): N 119.200 119.200 118.001 1.199 RESID 43 (N): HA 4.150 4.150 4.340 -0.190 RESID 43 (N): C 178.830 178.830 176.460 2.370 RESID 43 (N): CA 51.800 51.800 55.300 -3.500 RESID 43 (N): CB 35.800 35.800 38.170 -2.370 RESID 43 (N): H 8.080 8.080 7.958 0.122 RESID 44 (K): N 121.577 121.577 120.512 1.065 RESID 44 (K): HA 4.050 4.050 3.954 0.096 RESID 44 (K): C 178.187 178.187 178.376 -0.189 RESID 44 (K): CA 57.300 57.300 59.681 -2.381 RESID 44 (K): CB 30.152 30.152 32.411 -2.259 RESID 44 (K): H 7.958 7.958 7.411 0.547 RESID 45 (I): N 121.849 121.849 113.552 8.297 RESID 45 (I): HA 3.790 3.790 4.050 -0.260 RESID 45 (I): C 176.264 176.264 177.614 -1.350 RESID 45 (I): CA 63.600 63.600 63.888 -0.288 RESID 45 (I): CB 35.405 35.405 37.445 -2.040 RESID 45 (I): H 8.296 8.296 7.797 0.499 RESID 46 (K): N 119.213 119.213 120.507 -1.294 RESID 46 (K): HA 3.700 3.700 3.853 -0.153 RESID 46 (K): C 175.165 175.165 178.172 -3.007 RESID 46 (K): CA 58.100 58.100 59.234 -1.134 RESID 46 (K): CB 29.909 29.909 32.055 -2.146 RESID 46 (K): H 8.277 8.277 7.473 0.804 RESID 47 (A): N 122.073 122.073 120.542 1.531 RESID 47 (A): HA 4.140 4.140 4.016 0.124 RESID 47 (A): C 173.625 173.625 179.598 -5.973 RESID 47 (A): CA 52.459 52.459 54.829 -2.370 RESID 47 (A): CB 15.381 15.381 18.297 -2.916 RESID 47 (A): H 7.736 7.736 7.475 0.261 RESID 48 (N): N 120.090 120.090 116.526 3.564 RESID 48 (N): HA 4.550 4.550 4.387 0.163 RESID 48 (N): C 177.199 177.199 176.561 0.638 RESID 48 (N): CA 53.000 53.000 55.228 -2.228 RESID 48 (N): CB 35.100 35.100 38.437 -3.337 RESID 48 (N): H 8.828 8.828 8.200 0.628 RESID 49 (A): N 124.166 124.166 120.939 3.227 RESID 49 (A): HA 3.720 3.720 3.999 -0.279 RESID 49 (A): C 175.762 175.762 179.381 -3.619 RESID 49 (A): CA 53.178 53.178 54.108 -0.930 RESID 49 (A): CB 14.275 14.275 18.670 -4.395 RESID 49 (A): H 9.345 9.345 7.298 2.047 RESID 50 (K): N 117.253 117.253 118.406 -1.153 RESID 50 (K): HA 4.110 4.110 3.639 0.471 RESID 50 (K): C 174.277 174.277 178.991 -4.714 RESID 50 (K): CA 56.616 56.616 58.681 -2.065 RESID 50 (K): CB 29.478 29.478 31.629 -2.151 RESID 50 (K): H 7.442 7.442 7.496 -0.054 RESID 51 (K): N 120.250 120.250 117.172 3.078 RESID 51 (K): HA 4.020 4.020 4.258 -0.238 RESID 51 (K): C 176.318 176.318 178.258 -1.940 RESID 51 (K): CA 56.515 56.515 56.661 -0.146 RESID 51 (K): CB 29.650 29.650 31.670 -2.020 RESID 51 (K): H 7.511 7.511 7.537 -0.026 RESID 52 (E): N 115.902 115.902 118.202 -2.300 RESID 52 (E): HA 4.130 4.130 4.041 0.089 RESID 52 (E): C 178.267 178.267 178.067 0.200 RESID 52 (E): CA 53.549 53.549 57.326 -3.777 RESID 52 (E): CB 26.856 26.856 29.451 -2.595 RESID 52 (E): H 7.833 7.833 7.738 0.095 RESID 53 (G): N 108.227 108.227 108.101 0.126 RESID 53 (G): C 180.364 180.364 174.722 5.642 RESID 53 (G): CA 43.550 43.550 46.023 -2.473 RESID 53 (G): H 7.654 7.654 7.844 -0.190 RESID 54 (V): N 121.579 121.579 122.274 -0.695 RESID 54 (V): HA 4.010 4.010 3.860 0.150 RESID 54 (V): C 179.352 179.352 175.287 4.065 RESID 54 (V): CA 58.692 58.692 62.431 -3.739 RESID 54 (V): CB 31.200 31.200 32.614 -1.413 RESID 54 (V): H 8.075 8.075 7.790 0.285 RESID 55 (K): N 127.601 127.601 125.485 2.116 RESID 55 (K): HA 4.230 4.230 3.789 0.441 RESID 55 (K): C 176.994 176.994 177.135 -0.141 RESID 55 (K): CA 53.706 53.706 56.317 -2.611 RESID 55 (K): CB 29.652 29.652 31.653 -2.001 RESID 55 (K): H 8.608 8.608 8.170 0.438 RESID 56 (F): N 126.038 126.038 122.875 3.163 RESID 56 (F): HA 4.300 4.300 4.177 0.123 RESID 56 (F): C 176.657 176.657 177.378 -0.721 RESID 56 (F): CA 58.862 58.862 60.935 -2.073 RESID 56 (F): CB 35.934 35.934 38.197 -2.263 RESID 56 (F): H 8.780 8.780 7.345 1.435 RESID 57 (E): N 118.728 118.728 118.257 0.471 RESID 57 (E): HA 4.100 4.100 4.103 -0.003 RESID 57 (E): C 177.818 177.818 177.415 0.403 RESID 57 (E): CA 56.336 56.336 58.605 -2.269 RESID 57 (E): CB 26.057 26.057 28.669 -2.612 RESID 57 (E): H 9.282 9.282 8.716 0.566 RESID 58 (A): N 121.615 121.615 121.593 0.022 RESID 58 (A): HA 4.100 4.100 4.238 -0.138 RESID 58 (A): C 175.348 175.348 178.803 -3.455 RESID 58 (A): CA 51.500 51.500 54.013 -2.513 RESID 58 (A): CB 16.003 16.003 18.748 -2.745 RESID 58 (A): H 8.049 8.049 7.725 0.324 RESID 59 (F): N 115.057 115.057 118.205 -3.148 RESID 59 (F): HA 3.840 3.840 4.226 -0.386 RESID 59 (F): C 178.421 178.421 175.860 2.561 RESID 59 (F): CA 58.900 58.900 61.020 -2.120 RESID 59 (F): CB 35.837 35.837 38.638 -2.801 RESID 59 (F): H 7.967 7.967 7.869 0.098 RESID 60 (T): N 107.477 107.477 113.488 -6.011 RESID 60 (T): HA 4.290 4.290 3.535 0.755 RESID 60 (T): C 180.143 180.143 175.350 4.793 RESID 60 (T): CA 58.951 58.951 64.593 -5.641 RESID 60 (T): CB 66.966 66.966 68.641 -1.675 RESID 60 (T): H 7.296 7.296 8.341 -1.045 RESID 61 (N): N 120.734 120.734 118.149 2.585 RESID 61 (N): HA 4.740 4.740 4.781 -0.041 RESID 61 (N): C 179.104 179.104 176.475 2.629 RESID 61 (N): CA 50.836 50.836 54.083 -3.247 RESID 61 (N): CB 36.204 36.204 39.154 -2.950 RESID 61 (N): H 7.689 7.689 7.988 -0.299 RESID 62 (T): N 115.239 115.239 117.466 -2.227 RESID 62 (T): HA 4.260 4.260 3.937 0.323 RESID 62 (T): C 179.728 179.728 175.325 4.403 RESID 62 (T): CA 59.822 59.822 66.062 -6.240 RESID 62 (T): CB 66.657 66.657 68.294 -1.637 RESID 62 (T): H 8.231 8.231 8.769 -0.538 RESID 63 (Q): N 122.551 122.551 118.495 4.056 RESID 63 (Q): HA 4.370 4.370 3.990 0.380 RESID 63 (Q): C 178.467 178.467 177.866 0.601 RESID 63 (Q): CA 53.584 53.584 58.844 -5.260 RESID 63 (Q): CB 26.500 26.500 27.836 -1.336 RESID 63 (Q): H 8.358 8.358 8.442 -0.084 RESID 64 (T): N 114.977 114.977 113.062 1.915 RESID 64 (T): HA 4.200 4.200 4.390 -0.190 RESID 64 (T): C 179.482 179.482 176.123 3.359 RESID 64 (T): CA 59.945 59.945 64.919 -4.974 RESID 64 (T): CB 67.000 67.000 68.960 -1.960 RESID 64 (T): H 8.131 8.131 7.683 0.448 RESID 65 (G): N 111.511 111.511 110.491 1.020 RESID 65 (G): C 180.440 180.440 175.445 4.995 RESID 65 (G): CA 43.091 43.091 46.898 -3.807 RESID 65 (G): H 8.436 8.436 7.655 0.781 RESID 66 (S): N 115.487 115.487 116.907 -1.420 RESID 66 (S): HA 4.380 4.380 4.113 0.267 RESID 66 (S): C 180.102 180.102 175.869 4.233 RESID 66 (S): CA 56.000 56.000 61.170 -5.170 RESID 66 (S): CB 61.229 61.229 62.491 -1.262 RESID 66 (S): H 8.091 8.091 7.690 0.401 RESID 67 (K): N 122.631 122.631 119.949 2.682 RESID 67 (K): HA 4.310 4.310 4.126 0.184 RESID 67 (K): C 177.846 177.846 178.044 -0.198 RESID 67 (K): CA 53.702 53.702 58.308 -4.606 RESID 67 (K): CB 30.097 30.097 32.558 -2.461 RESID 67 (K): H 8.202 8.202 7.560 0.642 RESID 68 (I): N 121.396 121.396 118.107 3.289 RESID 68 (I): HA 4.080 4.080 4.113 -0.033 RESID 68 (I): C 178.368 178.368 176.223 2.145 RESID 68 (I): CA 59.100 59.100 61.695 -2.595 RESID 68 (I): CB 35.828 35.828 39.080 -3.252 RESID 68 (I): H 8.052 8.052 7.742 0.310 RESID 69 (S): N 118.084 118.084 117.235 0.849 RESID 69 (S): HA 4.380 4.380 4.276 0.104 RESID 69 (S): C 180.397 180.397 175.028 5.369 RESID 69 (S): CA 56.001 56.001 59.589 -3.588 RESID 69 (S): CB 61.393 61.393 63.423 -2.030 RESID 69 (S): H 8.096 8.096 8.218 -0.122 RESID 70 (E): N 122.218 122.218 123.512 -1.294 RESID 70 (E): HA 4.310 4.310 4.300 0.010 RESID 70 (E): CA 53.890 53.890 57.264 -3.374 RESID 70 (E): CB 27.454 27.454 29.829 -2.375 RESID 70 (E): H 8.228 8.228 8.631 -0.403 RESID 71 (K): N 117.950 117.950 119.940 -1.990 RESID 71 (K): H 8.230 8.230 7.919 0.311 RESID 72 (P): HA 4.160 4.160 4.606 -0.446 RESID 72 (P): C 175.983 175.983 177.537 -1.554 RESID 72 (P): CA 62.156 62.156 63.793 -1.637 RESID 72 (P): CB 28.879 28.879 31.769 -2.890 RESID 73 (E): N 118.365 118.365 118.977 -0.612 RESID 73 (E): HA 3.720 3.720 4.050 -0.330 RESID 73 (E): C 177.402 177.402 178.224 -0.822 RESID 73 (E): CA 57.655 57.655 59.093 -1.438 RESID 73 (E): CB 26.304 26.304 28.712 -2.408 RESID 73 (E): H 8.874 8.874 8.944 -0.070 RESID 74 (F): N 118.894 118.894 121.002 -2.108 RESID 74 (F): HA 4.060 4.060 4.298 -0.238 RESID 74 (F): C 177.253 177.253 176.480 0.773 RESID 74 (F): CA 58.623 58.623 60.578 -1.955 RESID 74 (F): CB 36.337 36.337 38.775 -2.438 RESID 74 (F): H 7.649 7.649 7.485 0.164 RESID 75 (I): N 118.476 118.476 118.862 -0.386 RESID 75 (I): HA 3.170 3.170 3.028 0.142 RESID 75 (I): C 177.522 177.522 177.827 -0.305 RESID 75 (I): CA 61.438 61.438 64.560 -3.122 RESID 75 (I): CB 35.276 35.276 37.722 -2.446 RESID 75 (I): H 7.156 7.156 7.503 -0.347 RESID 76 (L): N 118.053 118.053 119.181 -1.128 RESID 76 (L): HA 4.090 4.090 3.825 0.265 RESID 76 (L): C 175.634 175.634 178.744 -3.110 RESID 76 (L): CA 55.443 55.443 57.495 -2.052 RESID 76 (L): CB 39.885 39.885 41.129 -1.244 RESID 76 (L): H 7.665 7.665 7.580 0.085 RESID 77 (K): N 115.154 115.154 118.687 -3.533 RESID 77 (K): HA 4.200 4.200 3.888 0.312 RESID 77 (K): C 177.832 177.832 178.708 -0.876 RESID 77 (K): CA 54.500 54.500 59.446 -4.946 RESID 77 (K): CB 30.100 30.100 32.184 -2.084 RESID 77 (K): H 8.074 8.074 7.957 0.117 RESID 78 (A): N 124.124 124.124 120.781 3.343 RESID 78 (A): HA 4.060 4.060 3.994 0.066 RESID 78 (A): C 176.687 176.687 179.616 -2.929 RESID 78 (A): CA 52.300 52.300 54.935 -2.635 RESID 78 (A): CB 15.700 15.700 18.066 -2.366 RESID 78 (A): H 8.117 8.117 7.534 0.583 RESID 79 (K): N 117.300 117.300 119.558 -2.258 RESID 79 (K): HA 4.180 4.180 3.976 0.204 RESID 79 (K): CA 50.784 50.784 59.230 -8.446 RESID 79 (K): CB 35.983 35.983 31.820 4.163 RESID 79 (K): H 8.230 8.230 7.302 0.928 RESID 80 (I): N 117.900 117.900 119.863 -1.963 RESID 80 (I): HA 3.530 3.530 3.631 -0.101 RESID 80 (I): C 176.589 176.589 178.227 -1.638 RESID 80 (I): CA 63.441 63.441 65.687 -2.246 RESID 80 (I): CB 35.732 35.732 37.292 -1.560 RESID 80 (I): H 7.930 7.930 7.541 0.389 RESID 81 (K): N 120.759 120.759 117.970 2.789 RESID 81 (K): HA 4.100 4.100 4.027 0.073 RESID 81 (K): C 175.872 175.872 179.031 -3.159 RESID 81 (K): CA 56.558 56.558 59.047 -2.489 RESID 81 (K): CB 29.031 29.031 31.708 -2.677 RESID 81 (K): H 7.809 7.809 8.099 -0.290 RESID 82 (A): N 120.468 120.468 122.510 -2.042 RESID 82 (A): HA 3.830 3.830 4.271 -0.441 RESID 82 (A): C 175.208 175.208 179.670 -4.462 RESID 82 (A): CA 53.000 53.000 54.612 -1.612 RESID 82 (A): CB 15.707 15.707 18.684 -2.977 RESID 82 (A): H 8.176 8.176 8.068 0.108 RESID 83 (I): N 118.060 118.060 120.537 -2.477 RESID 83 (I): HA 3.420 3.420 3.596 -0.176 RESID 83 (I): CA 63.692 63.692 65.237 -1.545 RESID 83 (I): CB 35.110 35.110 37.540 -2.430 RESID 83 (I): H 8.437 8.437 8.688 -0.251 RESID 84 (Q): N 119.720 119.720 117.525 2.195 RESID 84 (Q): HA 4.020 4.020 4.005 0.016 RESID 84 (Q): C 174.979 174.979 178.785 -3.806 RESID 84 (Q): CA 57.000 57.000 58.924 -1.924 RESID 84 (Q): CB 25.507 25.507 28.279 -2.772 RESID 84 (Q): H 8.037 8.037 8.136 -0.099 RESID 85 (V): N 118.966 118.966 119.158 -0.192 RESID 85 (V): HA 3.660 3.660 3.723 -0.063 RESID 85 (V): C 175.691 175.691 177.973 -2.282 RESID 85 (V): CA 63.969 63.969 65.409 -1.440 RESID 85 (V): CB 29.001 29.001 31.679 -2.678 RESID 85 (V): H 7.746 7.746 7.501 0.245 RESID 86 (A): N 124.438 124.438 122.555 1.883 RESID 86 (A): HA 4.150 4.150 3.970 0.180 RESID 86 (A): C 175.344 175.344 180.201 -4.857 RESID 86 (A): CA 52.448 52.448 55.429 -2.981 RESID 86 (A): CB 16.273 16.273 17.887 -1.614 RESID 86 (A): H 8.526 8.526 8.417 0.109 RESID 87 (E): N 118.476 118.476 117.969 0.507 RESID 87 (E): HA 4.030 4.030 4.039 -0.009 RESID 87 (E): C 176.035 176.035 178.961 -2.926 RESID 87 (E): CA 56.700 56.700 59.182 -2.482 RESID 87 (E): CB 25.400 25.400 29.269 -3.869 RESID 87 (E): H 9.083 9.083 7.922 1.161 RESID 88 (R): N 118.853 118.853 117.886 0.967 RESID 88 (R): HA 4.030 4.030 4.330 -0.300 RESID 88 (R): C 175.522 175.522 178.311 -2.789 RESID 88 (R): CA 57.618 57.618 56.657 0.961 RESID 88 (R): CB 27.608 27.608 30.426 -2.818 RESID 88 (R): H 7.408 7.408 8.534 -1.126 RESID 89 (F): N 121.409 121.409 122.038 -0.629 RESID 89 (F): HA 4.410 4.410 4.293 0.117 RESID 89 (F): C 179.187 179.187 176.999 2.188 RESID 89 (F): CA 58.100 58.100 61.550 -3.450 RESID 89 (F): CB 36.700 36.700 39.521 -2.821 RESID 89 (F): H 7.189 7.189 8.408 -1.219 RESID 90 (V): N 119.402 119.402 115.389 4.013 RESID 90 (V): HA 3.120 3.120 4.037 -0.917 RESID 90 (V): C 179.208 179.208 177.371 1.837 RESID 90 (V): CA 64.190 64.190 64.791 -0.601 RESID 90 (V): CB 28.784 28.784 31.206 -2.422 RESID 90 (V): H 8.101 8.101 7.767 0.334 RESID 91 (K): N 118.600 118.600 120.437 -1.837 RESID 91 (K): HA 3.800 3.800 4.074 -0.274 RESID 91 (K): C 176.409 176.409 178.347 -1.938 RESID 91 (K): CA 57.400 57.400 59.363 -1.963 RESID 91 (K): CB 29.800 29.800 32.022 -2.222 RESID 91 (K): H 7.930 7.930 7.686 0.244 RESID 92 (A): N 121.866 121.866 121.833 0.033 RESID 92 (A): HA 3.950 3.950 4.122 -0.172 RESID 92 (A): C 175.359 175.359 179.456 -4.097 RESID 92 (A): CA 53.083 53.083 54.710 -1.627 RESID 92 (A): CB 14.671 14.671 18.120 -3.450 RESID 92 (A): H 7.521 7.521 7.410 0.111 RESID 93 (I): N 119.093 119.093 117.517 1.576 RESID 93 (I): HA 3.390 3.390 3.951 -0.561 RESID 93 (I): C 177.295 177.295 177.718 -0.423 RESID 93 (I): CA 60.240 60.240 63.504 -3.264 RESID 93 (I): CB 31.948 31.948 37.476 -5.528 RESID 93 (I): H 8.001 8.001 7.790 0.211 RESID 94 (K): N 116.932 116.932 119.600 -2.668 RESID 94 (K): HA 3.640 3.640 3.995 -0.355 RESID 94 (K): CA 58.815 58.815 60.075 -1.260 RESID 94 (K): CB 29.760 29.760 32.324 -2.564 RESID 94 (K): H 7.687 7.687 7.535 0.152 RESID 95 (E): N 117.800 117.800 119.042 -1.242 RESID 95 (E): HA 3.940 3.940 4.191 -0.251 RESID 95 (E): C 174.251 174.251 179.121 -4.870 RESID 95 (E): CA 56.700 56.700 59.118 -2.418 RESID 95 (E): CB 27.697 27.697 29.008 -1.311 RESID 95 (E): H 8.230 8.230 7.708 0.522 RESID 96 (E): N 118.069 118.069 118.119 -0.050 RESID 96 (E): HA 4.120 4.120 4.102 0.018 RESID 96 (E): C 175.679 175.679 176.921 -1.242 RESID 96 (E): CA 55.481 55.481 58.276 -2.795 RESID 96 (E): CB 25.962 25.962 29.539 -3.577 RESID 96 (E): H 8.702 8.702 8.306 0.396 RESID 97 (A): N 122.078 122.078 120.714 1.364 RESID 97 (A): HA 4.020 4.020 4.415 -0.395 RESID 97 (A): C 175.621 175.621 179.530 -3.909 RESID 97 (A): CA 53.670 53.670 54.015 -0.345 RESID 97 (A): CB 15.326 15.326 19.376 -4.050 RESID 97 (A): H 8.807 8.807 7.450 1.357 RESID 98 (E): N 115.627 115.627 119.322 -3.695 RESID 98 (E): HA 3.890 3.890 3.946 -0.056 RESID 98 (E): C 174.926 174.926 179.242 -4.316 RESID 98 (E): CA 56.542 56.542 59.342 -2.800 RESID 98 (E): CB 26.247 26.247 29.178 -2.931 RESID 98 (E): H 7.796 7.796 8.070 -0.274 RESID 99 (K): N 118.873 118.873 118.830 0.043 RESID 99 (K): HA 4.040 4.040 4.160 -0.120 RESID 99 (K): C 175.810 175.810 177.954 -2.144 RESID 99 (K): CA 57.200 57.200 58.391 -1.190 RESID 99 (K): CB 29.901 29.901 32.318 -2.417 RESID 99 (K): H 7.516 7.516 7.593 -0.077 RESID 100 (L): N 118.728 118.728 117.553 1.175 RESID 100 (L): HA 4.410 4.410 4.477 -0.067 RESID 100 (L): C 176.374 176.374 178.093 -1.719 RESID 100 (L): CA 52.482 52.482 54.369 -1.887 RESID 100 (L): CB 40.000 40.000 41.532 -1.532 RESID 100 (L): H 7.660 7.660 8.481 -0.821 RESID 101 (K): N 121.987 121.987 121.524 0.463 RESID 101 (K): HA 3.970 3.970 3.888 0.082 RESID 101 (K): C 176.435 176.435 178.269 -1.834 RESID 101 (K): CA 58.000 58.000 59.256 -1.256 RESID 101 (K): CB 30.100 30.100 31.992 -1.892 RESID 101 (K): H 7.631 7.631 7.533 0.098 RESID 102 (K): N 116.559 116.559 117.848 -1.289 RESID 102 (K): HA 4.340 4.340 4.106 0.234 RESID 102 (K): C 177.301 177.301 179.310 -2.009 RESID 102 (K): CA 55.286 55.286 58.689 -3.403 RESID 102 (K): CB 29.802 29.802 32.273 -2.471 RESID 102 (K): H 8.240 8.240 8.413 -0.173 RESID 103 (S): N 112.546 112.546 113.135 -0.589 RESID 103 (S): HA 4.550 4.550 4.263 0.287 RESID 103 (S): C 179.309 179.309 176.116 3.193 RESID 103 (S): CA 56.000 56.000 59.877 -3.877 RESID 103 (S): CB 61.900 61.900 63.737 -1.837 RESID 103 (S): H 7.877 7.877 8.175 -0.298 RESID 104 (G): N 111.508 111.508 110.191 1.317 RESID 104 (G): C 181.255 181.255 174.531 6.724 RESID 104 (G): CA 43.236 43.236 45.965 -2.729 RESID 104 (G): H 8.529 8.529 8.247 0.282 RESID 105 (S): N 115.615 115.615 117.407 -1.792 RESID 105 (S): HA 4.670 4.670 4.478 0.192 RESID 105 (S): C 180.163 180.163 175.882 4.281 RESID 105 (S): CA 54.506 54.506 57.492 -2.986 RESID 105 (S): CB 62.200 62.200 63.300 -1.100 RESID 105 (S): H 7.680 7.680 7.554 0.126 RESID 106 (S): N 117.767 117.767 125.754 -7.987 RESID 106 (S): HA 4.430 4.430 4.294 0.136 RESID 106 (S): C 178.289 178.289 176.469 1.820 RESID 106 (S): CA 58.200 58.200 60.737 -2.537 RESID 106 (S): CB 60.505 60.505 62.579 -2.074 RESID 106 (S): H 8.754 8.754 8.621 0.133 RESID 107 (G): N 109.025 109.025 109.468 -0.443 RESID 107 (G): C 178.538 178.538 175.302 3.236 RESID 107 (G): CA 43.706 43.706 46.629 -2.923 RESID 107 (G): H 8.369 8.369 7.726 0.643 RESID 108 (A): N 124.997 124.997 124.924 0.073 RESID 108 (A): HA 3.860 3.860 4.153 -0.293 RESID 108 (A): C 176.308 176.308 179.326 -3.018 RESID 108 (A): CA 51.691 51.691 54.505 -2.814 RESID 108 (A): CB 15.365 15.365 18.258 -2.893 RESID 108 (A): H 7.682 7.682 7.674 0.008 RESID 109 (F): N 116.834 116.834 119.964 -3.130 RESID 109 (F): HA 4.380 4.380 4.117 0.263 RESID 109 (F): C 176.295 176.295 177.000 -0.705 RESID 109 (F): CA 58.200 58.200 60.788 -2.588 RESID 109 (F): CB 34.900 34.900 38.869 -3.969 RESID 109 (F): H 6.899 6.899 7.797 -0.898 RESID 110 (S): N 115.486 115.486 115.979 -0.493 RESID 110 (S): HA 4.260 4.260 3.670 0.590 RESID 110 (S): C 178.371 178.371 176.664 1.707 RESID 110 (S): CA 59.700 59.700 62.350 -2.650 RESID 110 (S): CB 59.700 59.700 62.753 -3.053 RESID 110 (S): H 8.635 8.635 8.253 0.382 RESID 111 (A): N 122.463 122.463 122.913 -0.450 RESID 111 (A): HA 4.310 4.310 4.051 0.259 RESID 111 (A): C 173.398 173.398 179.299 -5.901 RESID 111 (A): CA 52.315 52.315 54.872 -2.557 RESID 111 (A): CB 15.700 15.700 18.465 -2.765 RESID 111 (A): H 7.369 7.369 7.496 -0.127 RESID 112 (M): N 118.520 118.520 118.193 0.327 RESID 112 (M): HA 3.910 3.910 4.163 -0.253 RESID 112 (M): CA 58.135 58.135 57.727 0.408 RESID 112 (M): CB 30.060 30.060 32.442 -2.382 RESID 112 (M): H 7.855 7.855 7.214 0.641 RESID 113 (Y): HA 4.170 4.170 4.119 0.051 RESID 113 (Y): CA 59.500 59.500 60.420 -0.920 RESID 113 (Y): CB 35.400 35.400 37.925 -2.525 RESID 114 (D): N 119.200 119.200 119.862 -0.662 RESID 114 (D): HA 4.140 4.140 4.154 -0.014 RESID 114 (D): CA 54.900 54.900 57.175 -2.275 RESID 114 (D): CB 37.000 37.000 40.287 -3.287 RESID 114 (D): H 8.400 8.400 7.978 0.422 RESID 115 (L): N 119.800 119.800 119.184 0.616 RESID 115 (L): HA 4.180 4.180 3.999 0.181 RESID 115 (L): C 176.370 176.370 178.779 -2.409 RESID 115 (L): CA 55.332 55.332 57.397 -2.065 RESID 115 (L): CB 40.198 40.198 41.218 -1.020 RESID 115 (L): H 7.560 7.560 7.312 0.248 RESID 116 (M): N 118.561 118.561 114.105 4.456 RESID 116 (M): HA 3.970 3.970 4.084 -0.114 RESID 116 (M): CA 58.631 58.631 57.543 1.088 RESID 116 (M): CB 31.500 31.500 31.164 0.336 RESID 116 (M): H 7.765 7.765 8.061 -0.296 RESID 117 (I): N 120.300 120.300 114.761 5.539 RESID 117 (I): HA 3.630 3.630 3.867 -0.237 RESID 117 (I): C 175.573 175.573 177.118 -1.545 RESID 117 (I): CA 59.500 59.500 63.129 -3.629 RESID 117 (I): CB 33.200 33.200 39.220 -6.020 RESID 117 (I): H 8.100 8.100 6.993 1.107 RESID 118 (D): N 121.732 121.732 120.877 0.855 RESID 118 (D): HA 4.290 4.290 4.378 -0.088 RESID 118 (D): C 175.355 175.355 178.127 -2.772 RESID 118 (D): CA 55.300 55.300 57.044 -1.744 RESID 118 (D): CB 39.000 39.000 40.824 -1.824 RESID 118 (D): H 8.159 8.159 7.601 0.558 RESID 119 (V): N 109.788 109.788 117.312 -7.524 RESID 119 (V): HA 3.770 3.770 4.019 -0.249 RESID 119 (V): C 178.488 178.488 176.852 1.636 RESID 119 (V): CA 61.174 61.174 63.583 -2.409 RESID 119 (V): CB 28.800 28.800 32.828 -4.028 RESID 119 (V): H 7.857 7.857 8.234 -0.377 RESID 120 (S): N 117.284 117.284 116.355 0.929 RESID 120 (S): HA 3.890 3.890 4.259 -0.369 RESID 120 (S): C 180.093 180.093 176.301 3.792 RESID 120 (S): CA 60.800 60.800 62.036 -1.236 RESID 120 (S): CB 60.800 60.800 63.034 -2.234 RESID 120 (S): H 7.539 7.539 7.908 -0.369 RESID 121 (K): N 119.276 119.276 121.833 -2.557 RESID 121 (K): HA 4.180 4.180 4.401 -0.221 RESID 121 (K): CA 58.745 58.745 61.049 -2.304 RESID 121 (K): CB 26.718 26.718 30.999 -4.281 RESID 121 (K): H 6.877 6.877 7.579 -0.702 RESID 122 (P): HA 4.430 4.430 4.276 0.154 RESID 122 (P): C 176.630 176.630 178.479 -1.849 RESID 122 (P): CA 62.952 62.952 65.469 -2.517 RESID 122 (P): CB 27.346 27.346 31.294 -3.948 RESID 123 (L): N 113.839 113.839 119.582 -5.743 RESID 123 (L): HA 3.970 3.970 3.936 0.034 RESID 123 (L): C 176.000 176.000 177.928 -1.928 RESID 123 (L): CA 54.999 54.999 57.822 -2.823 RESID 123 (L): CB 37.700 37.700 41.647 -3.947 RESID 123 (L): H 6.715 6.715 7.745 -1.030 RESID 124 (E): N 120.000 120.000 117.857 2.143 RESID 124 (E): HA 4.110 4.110 3.896 0.214 RESID 124 (E): C 173.219 173.219 177.963 -4.744 RESID 124 (E): CA 57.000 57.000 58.769 -1.769 RESID 124 (E): CB 26.700 26.700 28.991 -2.291 RESID 124 (E): H 8.025 8.025 7.750 0.275 RESID 125 (E): N 120.313 120.313 117.321 2.992 RESID 125 (E): HA 3.990 3.990 4.166 -0.176 RESID 125 (E): C 177.734 177.734 177.873 -0.139 RESID 125 (E): CA 56.583 56.583 58.117 -1.534 RESID 125 (E): CB 26.738 26.738 29.727 -2.989 RESID 125 (E): H 7.821 7.821 8.179 -0.358 RESID 126 (I): N 108.644 108.644 118.852 -10.208 RESID 126 (I): HA 4.220 4.220 4.307 -0.087 RESID 126 (I): C 180.624 180.624 175.338 5.286 RESID 126 (I): CA 56.496 56.496 59.700 -3.204 RESID 126 (I): CB 35.962 35.962 39.222 -3.260 RESID 126 (I): H 6.930 6.930 8.023 -1.093 RESID 127 (G): N 103.229 103.229 109.446 -6.217 RESID 127 (G): C 179.309 179.309 174.362 4.947 RESID 127 (G): CA 43.286 43.286 45.827 -2.541 RESID 127 (G): H 7.371 7.371 7.454 -0.083 RESID 128 (I): N 122.701 122.701 117.743 4.958 RESID 128 (I): HA 4.110 4.110 4.050 0.060 RESID 128 (I): C 180.818 180.818 175.924 4.894 RESID 128 (I): CA 57.311 57.311 60.566 -3.255 RESID 128 (I): CB 30.304 30.304 38.476 -8.172 RESID 128 (I): H 8.001 8.001 7.852 0.149 RESID 129 (Q): N 122.400 122.400 119.540 2.860 RESID 129 (Q): HA 4.020 4.020 4.009 0.011 RESID 129 (Q): C 177.999 177.999 175.799 2.200 RESID 129 (Q): CA 55.200 55.200 57.553 -2.353 RESID 129 (Q): CB 26.552 26.552 27.385 -0.833 RESID 129 (Q): H 7.563 7.563 8.592 -1.029 RESID 130 (K): N 116.060 116.060 119.571 -3.511 RESID 130 (K): HA 4.140 4.140 4.185 -0.045 RESID 130 (K): C 177.411 177.411 178.897 -1.486 RESID 130 (K): CA 54.500 54.500 58.112 -3.612 RESID 130 (K): CB 26.748 26.748 32.215 -5.468 RESID 130 (K): H 9.302 9.302 7.362 1.940 RESID 131 (M): N 119.708 119.708 119.266 0.442 RESID 131 (M): HA 4.380 4.380 4.154 0.226 RESID 131 (M): C 177.362 177.362 178.778 -1.416 RESID 131 (M): CA 55.550 55.550 59.061 -3.511 RESID 131 (M): CB 29.547 29.547 32.433 -2.886 RESID 131 (M): H 7.455 7.455 7.865 -0.410 RESID 132 (T): N 115.600 115.600 111.650 3.950 RESID 132 (T): HA 4.040 4.040 4.064 -0.024 RESID 132 (T): C 177.515 177.515 176.795 0.720 RESID 132 (T): CA 65.500 65.500 65.920 -0.420 RESID 132 (T): CB 64.800 64.800 68.255 -3.455 RESID 132 (T): H 9.442 9.442 7.547 1.895 RESID 133 (G): N 108.898 108.898 108.861 0.037 RESID 133 (G): C 178.860 178.860 175.447 3.413 RESID 133 (G): CA 44.500 44.500 47.298 -2.798 RESID 133 (G): H 7.962 7.962 8.195 -0.233 RESID 134 (T): N 119.852 119.852 118.598 1.254 RESID 134 (T): C 178.184 178.184 176.451 1.733 RESID 134 (T): CA 64.800 64.800 66.579 -1.779 RESID 134 (T): CB 66.537 66.537 68.546 -2.009 RESID 134 (T): H 8.007 8.007 7.420 0.587 RESID 135 (V): N 122.574 122.574 119.254 3.320 RESID 135 (V): HA 3.490 3.490 3.688 -0.198 RESID 135 (V): C 177.397 177.397 177.259 0.138 RESID 135 (V): CA 64.745 64.745 67.105 -2.360 RESID 135 (V): CB 29.440 29.440 30.867 -1.427 RESID 135 (V): H 7.614 7.614 8.912 -1.298 RESID 136 (K): N 118.311 118.311 121.643 -3.332 RESID 136 (K): HA 4.300 4.300 4.024 0.276 RESID 136 (K): C 174.212 174.212 178.908 -4.696 RESID 136 (K): CA 57.617 57.617 60.004 -2.387 RESID 136 (K): CB 30.110 30.110 32.425 -2.315 RESID 136 (K): H 8.343 8.343 7.736 0.607 RESID 137 (E): N 118.896 118.896 118.068 0.828 RESID 137 (E): HA 3.980 3.980 4.092 -0.112 RESID 137 (E): C 174.759 174.759 179.029 -4.270 RESID 137 (E): CA 56.700 56.700 58.904 -2.204 RESID 137 (E): CB 26.345 26.345 29.259 -2.914 RESID 137 (E): H 8.784 8.784 7.745 1.039 RESID 138 (A): N 122.679 122.679 122.034 0.645 RESID 138 (A): HA 4.130 4.130 4.090 0.040 RESID 138 (A): C 174.800 174.800 179.529 -4.729 RESID 138 (A): CA 52.492 52.492 54.790 -2.298 RESID 138 (A): CB 15.902 15.902 18.088 -2.186 RESID 138 (A): H 7.798 7.798 8.592 -0.794 RESID 139 (A): N 120.505 120.505 121.292 -0.787 RESID 139 (A): HA 4.270 4.270 4.190 0.080 RESID 139 (A): C 176.113 176.113 179.938 -3.825 RESID 139 (A): CA 50.336 50.336 54.621 -4.285 RESID 139 (A): CB 15.918 15.918 18.354 -2.436 RESID 139 (A): H 7.892 7.892 8.285 -0.393 RESID 140 (Q): N 115.506 115.506 116.697 -1.191 RESID 140 (Q): HA 3.960 3.960 4.097 -0.137 RESID 140 (Q): C 177.350 177.350 177.650 -0.300 RESID 140 (Q): CA 54.984 54.984 58.101 -3.117 RESID 140 (Q): CB 26.000 26.000 28.633 -2.633 RESID 140 (Q): H 7.345 7.345 7.695 -0.350 RESID 141 (K): N 117.947 117.947 119.232 -1.285 RESID 141 (K): HA 4.200 4.200 4.308 -0.108 RESID 141 (K): C 177.315 177.315 176.934 0.381 RESID 141 (K): CA 55.359 55.359 56.946 -1.587 RESID 141 (K): CB 30.769 30.769 33.789 -3.020 RESID 141 (K): H 7.101 7.101 7.488 -0.387 RESID 142 (T): N 110.963 110.963 114.638 -3.675 RESID 142 (T): HA 4.590 4.590 4.665 -0.075 RESID 142 (T): CA 52.532 52.532 58.943 -6.411 RESID 142 (T): CB 67.827 67.827 69.284 -1.457 RESID 142 (T): H 7.976 7.976 8.332 -0.356 RESID 143 (P): HA 4.480 4.480 4.426 0.054 RESID 143 (P): C 176.747 176.747 176.281 0.466 RESID 143 (P): CA 60.100 60.100 62.471 -2.371 RESID 143 (P): CB 30.263 30.263 30.595 -0.332 RESID 144 (A): N 125.820 125.820 126.114 -0.294 RESID 144 (A): HA 3.980 3.980 3.949 0.031 RESID 144 (A): C 179.458 179.458 176.616 2.842 RESID 144 (A): CA 49.135 49.135 52.821 -3.686 RESID 144 (A): CB 15.030 15.030 18.376 -3.346 RESID 144 (A): H 8.514 8.514 7.448 1.066 RESID 145 (T): N 103.900 103.900 105.688 -1.788 RESID 145 (T): HA 4.420 4.420 4.011 0.409 RESID 145 (T): C 180.482 180.482 174.189 6.293 RESID 145 (T): CA 58.494 58.494 61.530 -3.036 RESID 145 (T): CB 67.100 67.100 68.352 -1.252 RESID 145 (T): H 7.369 7.369 7.583 -0.214 RESID 146 (T): N 108.100 108.100 113.966 -5.866 RESID 146 (T): HA 4.230 4.230 4.418 -0.188 RESID 146 (T): C 181.578 181.578 173.200 8.378 RESID 146 (T): CA 56.287 56.287 61.298 -5.011 RESID 146 (T): CB 70.627 70.627 71.820 -1.194 RESID 146 (T): H 7.085 7.085 6.997 0.088 RESID 147 (A): N 123.948 123.948 124.481 -0.533 RESID 147 (A): HA 3.140 3.140 3.964 -0.824 RESID 147 (A): C 176.068 176.068 178.636 -2.568 RESID 147 (A): CA 52.485 52.485 55.534 -3.049 RESID 147 (A): CB 16.219 16.219 18.753 -2.534 RESID 147 (A): H 8.020 8.020 8.760 -0.740 RESID 148 (D): N 114.252 114.252 120.299 -6.047 RESID 148 (D): HA 4.180 4.180 4.233 -0.053 RESID 148 (D): C 175.290 175.290 178.632 -3.342 RESID 148 (D): CA 54.744 54.744 57.131 -2.387 RESID 148 (D): CB 37.228 37.228 39.576 -2.348 RESID 148 (D): H 8.070 8.070 8.560 -0.490 RESID 149 (G): N 110.182 110.182 107.364 2.818 RESID 149 (G): C 180.321 180.321 176.076 4.245 RESID 149 (G): CA 44.367 44.367 46.807 -2.440 RESID 149 (G): H 7.936 7.936 8.681 -0.745 RESID 150 (I): N 119.979 119.979 121.366 -1.387 RESID 150 (I): HA 3.780 3.780 3.945 -0.165 RESID 150 (I): C 176.836 176.836 177.034 -0.198 RESID 150 (I): CA 58.920 58.920 63.181 -4.261 RESID 150 (I): CB 32.040 32.040 38.211 -6.171 RESID 150 (I): H 7.529 7.529 7.938 -0.409 RESID 151 (I): N 120.175 120.175 121.395 -1.220 RESID 151 (I): HA 3.350 3.350 3.719 -0.369 RESID 151 (I): C 177.776 177.776 178.526 -0.750 RESID 151 (I): CA 64.124 64.124 64.058 0.066 RESID 151 (I): CB 35.434 35.434 36.770 -1.336 RESID 151 (I): H 8.388 8.388 8.109 0.279 RESID 152 (A): N 122.124 122.124 122.921 -0.797 RESID 152 (A): HA 4.150 4.150 4.098 0.052 RESID 152 (A): C 173.220 173.220 179.228 -6.008 RESID 152 (A): CA 52.479 52.479 55.124 -2.645 RESID 152 (A): CB 15.454 15.454 18.198 -2.744 RESID 152 (A): H 7.666 7.666 7.615 0.051 RESID 153 (I): N 123.049 123.049 117.792 5.257 RESID 153 (I): HA 3.570 3.570 3.692 -0.122 RESID 153 (I): C 176.921 176.921 177.330 -0.409 RESID 153 (I): CA 63.000 63.000 64.351 -1.351 RESID 153 (I): CB 36.671 36.671 37.535 -0.864 RESID 153 (I): H 8.524 8.524 7.630 0.894 RESID 154 (A): N 122.316 122.316 121.679 0.637 RESID 154 (A): HA 3.960 3.960 4.102 -0.142 RESID 154 (A): C 174.762 174.762 179.418 -4.656 RESID 154 (A): CA 52.620 52.620 54.740 -2.120 RESID 154 (A): CB 15.343 15.343 18.465 -3.122 RESID 154 (A): H 8.808 8.808 7.445 1.363 RESID 155 (Q): N 118.505 118.505 117.532 0.973 RESID 155 (Q): HA 3.770 3.770 4.376 -0.606 RESID 155 (Q): C 177.295 177.295 178.139 -0.844 RESID 155 (Q): CA 55.231 55.231 57.796 -2.565 RESID 155 (Q): CB 25.730 25.730 29.098 -3.368 RESID 155 (Q): H 8.826 8.826 7.914 0.912 RESID 156 (A): N 122.536 122.536 123.060 -0.524 RESID 156 (A): HA 4.140 4.140 4.130 0.010 RESID 156 (A): CA 52.492 52.492 55.094 -2.602 RESID 156 (A): CB 15.608 15.608 18.515 -2.906 RESID 156 (A): H 7.775 7.775 7.706 0.069 RESID 157 (M): HA 4.010 4.010 4.440 -0.430 RESID 157 (M): C 175.902 175.902 177.747 -1.845 RESID 157 (M): CA 53.800 53.800 57.899 -4.099 RESID 157 (M): CB 29.500 29.500 32.816 -3.316 RESID 158 (E): N 121.905 121.905 121.588 0.317 RESID 158 (E): HA 3.770 3.770 3.953 -0.183 RESID 158 (E): C 176.915 176.915 178.230 -1.315 RESID 158 (E): CA 57.300 57.300 59.229 -1.929 RESID 158 (E): CB 27.505 27.505 29.532 -2.027 RESID 158 (E): H 8.304 8.304 7.893 0.411 RESID 159 (D): N 119.617 119.617 118.864 0.753 RESID 159 (D): HA 4.370 4.370 4.419 -0.049 RESID 159 (D): C 175.692 175.692 178.228 -2.536 RESID 159 (D): CA 54.955 54.955 56.948 -1.993 RESID 159 (D): CB 37.265 37.265 40.911 -3.646 RESID 159 (D): H 8.990 8.990 7.846 1.144 RESID 160 (K): N 120.615 120.615 119.369 1.246 RESID 160 (K): HA 4.290 4.290 4.084 0.206 RESID 160 (K): C 176.492 176.492 178.901 -2.409 RESID 160 (K): CA 56.371 56.371 59.056 -2.685 RESID 160 (K): CB 28.307 28.307 32.469 -4.162 RESID 160 (K): H 7.345 7.345 7.400 -0.055 RESID 161 (L): N 118.928 118.928 118.982 -0.054 RESID 161 (L): HA 3.840 3.840 3.987 -0.147 RESID 161 (L): C 175.923 175.923 178.809 -2.886 RESID 161 (L): CA 56.065 56.065 57.911 -1.846 RESID 161 (L): CB 38.400 38.400 41.383 -2.983 RESID 161 (L): H 8.501 8.501 7.462 1.039 RESID 162 (N): N 117.228 117.228 117.047 0.181 RESID 162 (N): HA 4.450 4.450 4.473 -0.023 RESID 162 (N): C 176.515 176.515 177.573 -1.058 RESID 162 (N): CA 53.564 53.564 56.008 -2.444 RESID 162 (N): CB 35.476 35.476 37.751 -2.275 RESID 162 (N): H 8.978 8.978 7.851 1.127 RESID 163 (N): N 120.878 120.878 118.690 2.188 RESID 163 (N): HA 4.470 4.470 4.584 -0.114 RESID 163 (N): C 176.445 176.445 177.441 -0.996 RESID 163 (N): CA 54.419 54.419 55.794 -1.375 RESID 163 (N): CB 35.997 35.997 38.486 -2.489 RESID 163 (N): H 7.976 7.976 7.537 0.439 RESID 164 (V): N 120.282 120.282 117.415 2.867 RESID 164 (V): HA 3.770 3.770 3.973 -0.203 RESID 164 (V): C 175.625 175.625 177.674 -2.049 RESID 164 (V): CA 64.126 64.126 65.917 -1.791 RESID 164 (V): CB 29.011 29.011 30.995 -1.984 RESID 164 (V): H 8.476 8.476 7.943 0.533 RESID 165 (N): N 120.633 120.633 119.158 1.475 RESID 165 (N): HA 4.410 4.410 4.401 0.009 RESID 165 (N): C 175.445 175.445 177.777 -2.332 RESID 165 (N): CA 53.871 53.871 56.456 -2.585 RESID 165 (N): CB 36.621 36.621 37.932 -1.311 RESID 165 (N): H 9.031 9.031 8.585 0.446 RESID 166 (K): N 122.353 122.353 120.080 2.273 RESID 166 (K): HA 4.140 4.140 4.166 -0.026 RESID 166 (K): C 176.115 176.115 178.189 -2.074 RESID 166 (K): CA 57.661 57.661 59.417 -1.756 RESID 166 (K): CB 29.407 29.407 32.649 -3.242 RESID 166 (K): H 8.136 8.136 7.517 0.619 RESID 167 (K): N 118.365 118.365 120.395 -2.030 RESID 167 (K): HA 4.170 4.170 3.924 0.246 RESID 167 (K): C 174.344 174.344 179.188 -4.844 RESID 167 (K): CA 57.077 57.077 59.347 -2.270 RESID 167 (K): CB 29.278 29.278 32.273 -2.995 RESID 167 (K): H 7.486 7.486 7.654 -0.168 RESID 168 (Q): N 117.217 117.217 115.762 1.455 RESID 168 (Q): HA 4.160 4.160 4.140 0.020 RESID 168 (Q): C 176.260 176.260 178.801 -2.541 RESID 168 (Q): CA 54.919 54.919 58.344 -3.425 RESID 168 (Q): CB 25.449 25.449 28.527 -3.078 RESID 168 (Q): H 8.440 8.440 8.419 0.021 RESID 169 (H): N 116.407 116.407 120.823 -4.416 RESID 169 (H): HA 4.030 4.030 4.258 -0.228 RESID 169 (H): C 176.684 176.684 177.554 -0.870 RESID 169 (H): CA 58.980 58.980 59.473 -0.493 RESID 169 (H): CB 25.148 25.148 29.799 -4.651 RESID 169 (H): H 8.202 8.202 7.816 0.386 RESID 170 (D): N 122.480 122.480 119.451 3.029 RESID 170 (D): HA 4.370 4.370 4.418 -0.048 RESID 170 (D): C 176.647 176.647 177.396 -0.749 RESID 170 (D): CA 54.960 54.960 57.030 -2.070 RESID 170 (D): CB 37.160 37.160 39.990 -2.830 RESID 170 (D): H 8.700 8.700 9.019 -0.319 RESID 171 (A): N 122.452 122.452 121.594 0.858 RESID 171 (A): HA 4.150 4.150 4.331 -0.181 RESID 171 (A): CA 52.492 52.492 54.404 -1.912 RESID 171 (A): CB 15.608 15.608 18.770 -3.162 RESID 171 (A): H 7.770 7.770 7.533 0.237 RESID 172 (L): N 120.500 120.500 119.237 1.263 RESID 172 (L): HA 3.950 3.950 4.037 -0.087 RESID 172 (L): C 176.027 176.027 178.088 -2.061 RESID 172 (L): CA 55.152 55.152 57.463 -2.311 RESID 172 (L): CB 39.800 39.800 41.771 -1.971 RESID 172 (L): H 8.000 8.000 7.835 0.165 RESID 173 (K): N 119.755 119.755 117.435 2.320 RESID 173 (K): HA 4.000 4.000 4.040 -0.040 RESID 173 (K): C 176.120 176.120 178.450 -2.330 RESID 173 (K): CA 56.522 56.522 58.895 -2.373 RESID 173 (K): CB 29.453 29.453 31.658 -2.205 RESID 173 (K): H 7.858 7.858 7.668 0.190 RESID 174 (N): N 116.584 116.584 119.389 -2.805 RESID 174 (N): HA 4.520 4.520 4.443 0.077 RESID 174 (N): C 177.958 177.958 177.039 0.919 RESID 174 (N): CA 52.513 52.513 55.812 -3.299 RESID 174 (N): CB 36.029 36.029 38.336 -2.307 RESID 174 (N): H 7.715 7.715 7.757 -0.042 RESID 175 (L): N 120.378 120.378 118.421 1.957 RESID 175 (L): HA 4.120 4.120 4.183 -0.063 RESID 175 (L): C 175.981 175.981 178.212 -2.231 RESID 175 (L): CA 54.834 54.834 56.474 -1.640 RESID 175 (L): CB 39.540 39.540 40.482 -0.942 RESID 175 (L): H 7.614 7.614 7.953 -0.339 RESID 176 (K): N 119.162 119.162 119.228 -0.066 RESID 176 (K): HA 4.140 4.140 4.209 -0.069 RESID 176 (K): C 176.663 176.663 178.523 -1.860 RESID 176 (K): CA 54.905 54.905 58.246 -3.341 RESID 176 (K): CB 29.677 29.677 32.449 -2.772 RESID 176 (K): H 7.878 7.878 7.348 0.530 RESID 177 (E): N 119.896 119.896 118.802 1.094 RESID 177 (E): HA 4.160 4.160 4.130 0.030 RESID 177 (E): C 177.300 177.300 177.964 -0.664 RESID 177 (E): CA 54.890 54.890 58.344 -3.454 RESID 177 (E): CB 27.078 27.078 29.125 -2.047 RESID 177 (E): H 8.007 8.007 7.989 0.018 RESID 178 (K): N 120.878 120.878 118.502 2.376 RESID 178 (K): HA 4.200 4.200 4.107 0.093 RESID 178 (K): C 177.747 177.747 177.086 0.661 RESID 178 (K): CA 54.419 54.419 56.873 -2.454 RESID 178 (K): CB 30.018 30.018 32.261 -2.243 RESID 178 (K): H 7.979 7.979 7.680 0.299 RESID 179 (A): N 123.591 123.591 121.596 1.995 RESID 179 (A): HA 4.250 4.250 4.064 0.186 RESID 179 (A): C 176.648 176.648 176.797 -0.149 RESID 179 (A): CA 50.134 50.134 52.511 -2.377 RESID 179 (A): CB 16.246 16.246 19.033 -2.787 RESID 179 (A): H 7.959 7.959 7.997 -0.038 RESID 180 (K): N 120.035 120.035 121.898 -1.863 RESID 180 (K): HA 4.290 4.290 4.220 0.070 RESID 180 (K): C 177.694 177.694 178.068 -0.374 RESID 180 (K): CA 54.084 54.084 56.560 -2.476 RESID 180 (K): CB 30.204 30.204 32.833 -2.629 RESID 180 (K): H 8.053 8.053 8.327 -0.274 RESID 181 (T): N 114.465 114.465 111.315 3.150 RESID 181 (T): HA 4.290 4.290 4.173 0.117 RESID 181 (T): C 180.484 180.484 175.429 5.055 RESID 181 (T): CA 59.000 59.000 64.302 -5.302 RESID 181 (T): CB 67.134 67.134 68.455 -1.321 RESID 181 (T): H 7.963 7.963 8.129 -0.166 RESID 182 (A): N 126.390 126.390 123.242 3.148 RESID 182 (A): HA 4.380 4.380 4.267 0.113 RESID 182 (A): C 176.914 176.914 177.843 -0.929 RESID 182 (A): CA 49.928 49.928 52.376 -2.448 RESID 182 (A): CB 16.704 16.704 18.766 -2.062 RESID 182 (A): H 8.214 8.214 8.055 0.159 RESID 183 (T): N 113.501 113.501 116.313 -2.812 RESID 183 (T): HA 4.410 4.410 4.180 0.230 RESID 183 (T): C 179.980 179.980 173.802 6.178 RESID 183 (T): CA 58.977 58.977 63.492 -4.515 RESID 183 (T): CB 67.096 67.096 69.120 -2.024 RESID 183 (T): H 8.130 8.130 7.531 0.599 RESID 184 (T): N 116.540 116.540 118.661 -2.121 RESID 184 (T): HA 4.430 4.430 3.927 0.503 RESID 184 (T): C 180.724 180.724 173.861 6.863 RESID 184 (T): CA 58.970 58.970 62.537 -3.567 RESID 184 (T): CB 67.166 67.166 69.020 -1.854 RESID 184 (T): H 8.135 8.135 8.330 -0.195 N HA C CA CB H RESID 24 (T): -6.156 0.299 4.852 -5.438 0.342 0.508 RESID 25 (G): -2.760 ----- 5.804 -0.608 ----- 0.291 RESID 26 (E): 4.735 -0.244 -0.893 -0.269 -4.052 0.311 RESID 27 (T): 0.554 -0.412 3.195 -1.184 -2.077 -0.031 RESID 28 (K): 1.761 -0.501 0.804 -0.608 -2.188 -1.713 RESID 29 (I): -0.806 -0.278 -1.483 -0.148 -3.172 0.220 RESID 30 (R): -1.360 -0.101 -1.606 0.486 -2.288 0.671 RESID 31 (L): -10.476 -0.148 -0.592 -3.108 -2.878 -0.158 RESID 32 (E): ----- ----- 1.377 -4.003 -2.701 ----- RESID 33 (S): 3.881 -0.165 ----- -1.521 -2.032 0.550 RESID 34 (S): -4.127 ----- ----- -4.400 -1.878 -0.487 RESID 35 (A): ----- -0.456 -4.656 -2.627 -2.224 ----- RESID 36 (Q): 2.959 -0.371 -1.230 -2.504 -3.322 -0.160 RESID 37 (E): -2.670 -0.018 -3.976 -1.427 -2.275 0.641 RESID 38 (I): -3.083 -0.146 0.865 -1.357 -2.488 -0.978 RESID 39 (K): -1.369 -0.216 -2.774 -2.384 -2.639 -0.675 RESID 40 (D): 1.855 -0.197 -2.302 -1.499 -3.099 1.056 RESID 41 (E): 2.583 ----- ----- -2.884 -2.383 0.622 RESID 42 (I): ----- -0.132 0.083 -1.949 -3.596 0.288 RESID 43 (N): 1.199 -0.190 2.370 -3.500 -2.370 0.122 RESID 44 (K): 1.065 0.096 -0.189 -2.381 -2.259 0.547 RESID 45 (I): 8.297 -0.260 -1.350 -0.288 -2.040 0.499 RESID 46 (K): -1.294 -0.153 -3.007 -1.134 -2.146 0.804 RESID 47 (A): 1.531 0.124 -5.973 -2.370 -2.916 0.261 RESID 48 (N): 3.564 0.163 0.638 -2.228 -3.337 0.628 RESID 49 (A): 3.227 -0.279 -3.619 -0.930 -4.395 2.047 RESID 50 (K): -1.153 0.471 -4.714 -2.065 -2.151 -0.054 RESID 51 (K): 3.078 -0.238 -1.940 -0.146 -2.020 -0.026 RESID 52 (E): -2.300 0.089 0.200 -3.777 -2.595 0.095 RESID 53 (G): 0.126 ----- 5.642 -2.473 ----- -0.190 RESID 54 (V): -0.695 0.150 4.065 -3.739 -1.413 0.285 RESID 55 (K): 2.116 0.441 -0.141 -2.611 -2.001 0.438 RESID 56 (F): 3.163 0.123 -0.721 -2.073 -2.263 1.435 RESID 57 (E): 0.471 -0.003 0.403 -2.269 -2.612 0.566 RESID 58 (A): 0.022 -0.138 -3.455 -2.513 -2.745 0.324 RESID 59 (F): -3.148 -0.386 2.561 -2.120 -2.801 0.098 RESID 60 (T): -6.011 0.755 4.793 -5.641 -1.675 -1.045 RESID 61 (N): 2.585 -0.041 2.629 -3.247 -2.950 -0.299 RESID 62 (T): -2.227 0.323 4.403 -6.240 -1.637 -0.538 RESID 63 (Q): 4.056 0.380 0.601 -5.260 -1.336 -0.084 RESID 64 (T): 1.915 -0.190 3.359 -4.974 -1.960 0.448 RESID 65 (G): 1.020 ----- 4.995 -3.807 ----- 0.781 RESID 66 (S): -1.420 0.267 4.233 -5.170 -1.262 0.401 RESID 67 (K): 2.682 0.184 -0.198 -4.606 -2.461 0.642 RESID 68 (I): 3.289 -0.033 2.145 -2.595 -3.252 0.310 RESID 69 (S): 0.849 0.104 5.369 -3.588 -2.030 -0.122 RESID 70 (E): -1.294 0.010 ----- -3.374 -2.375 -0.403 RESID 71 (K): -1.990 ----- ----- ----- ----- 0.311 RESID 72 (P): ----- -0.446 -1.554 -1.637 -2.890 ----- RESID 73 (E): -0.612 -0.330 -0.822 -1.438 -2.408 -0.070 RESID 74 (F): -2.108 -0.238 0.773 -1.955 -2.438 0.164 RESID 75 (I): -0.386 0.142 -0.305 -3.122 -2.446 -0.347 RESID 76 (L): -1.128 0.265 -3.110 -2.052 -1.244 0.085 RESID 77 (K): -3.533 0.312 -0.876 -4.946 -2.084 0.117 RESID 78 (A): 3.343 0.066 -2.929 -2.635 -2.366 0.583 RESID 79 (K): -2.258 0.204 ----- -8.446 4.163 0.928 RESID 80 (I): -1.963 -0.101 -1.638 -2.246 -1.560 0.389 RESID 81 (K): 2.789 0.073 -3.159 -2.489 -2.677 -0.290 RESID 82 (A): -2.042 -0.441 -4.462 -1.612 -2.977 0.108 RESID 83 (I): -2.477 -0.176 ----- -1.545 -2.430 -0.251 RESID 84 (Q): 2.195 0.016 -3.806 -1.924 -2.772 -0.099 RESID 85 (V): -0.192 -0.063 -2.282 -1.440 -2.678 0.245 RESID 86 (A): 1.883 0.180 -4.857 -2.981 -1.614 0.109 RESID 87 (E): 0.507 -0.009 -2.926 -2.482 -3.869 1.161 RESID 88 (R): 0.967 -0.300 -2.789 0.961 -2.818 -1.126 RESID 89 (F): -0.629 0.117 2.188 -3.450 -2.821 -1.219 RESID 90 (V): 4.013 -0.917 1.837 -0.601 -2.422 0.334 RESID 91 (K): -1.837 -0.274 -1.938 -1.963 -2.222 0.244 RESID 92 (A): 0.033 -0.172 -4.097 -1.627 -3.450 0.111 RESID 93 (I): 1.576 -0.561 -0.423 -3.264 -5.528 0.211 RESID 94 (K): -2.668 -0.355 ----- -1.260 -2.564 0.152 RESID 95 (E): -1.242 -0.251 -4.870 -2.418 -1.311 0.522 RESID 96 (E): -0.050 0.018 -1.242 -2.795 -3.577 0.396 RESID 97 (A): 1.364 -0.395 -3.909 -0.345 -4.050 1.357 RESID 98 (E): -3.695 -0.056 -4.316 -2.800 -2.931 -0.274 RESID 99 (K): 0.043 -0.120 -2.144 -1.190 -2.417 -0.077 RESID 100 (L): 1.175 -0.067 -1.719 -1.887 -1.532 -0.821 RESID 101 (K): 0.463 0.082 -1.834 -1.256 -1.892 0.098 RESID 102 (K): -1.289 0.234 -2.009 -3.403 -2.471 -0.173 RESID 103 (S): -0.589 0.287 3.193 -3.877 -1.837 -0.298 RESID 104 (G): 1.317 ----- 6.724 -2.729 ----- 0.282 RESID 105 (S): -1.792 0.192 4.281 -2.986 -1.100 0.126 RESID 106 (S): -7.987 0.136 1.820 -2.537 -2.074 0.133 RESID 107 (G): -0.443 ----- 3.236 -2.923 ----- 0.643 RESID 108 (A): 0.073 -0.293 -3.018 -2.814 -2.893 0.008 RESID 109 (F): -3.130 0.263 -0.705 -2.588 -3.969 -0.898 RESID 110 (S): -0.493 0.590 1.707 -2.650 -3.053 0.382 RESID 111 (A): -0.450 0.259 -5.901 -2.557 -2.765 -0.127 RESID 112 (M): 0.327 -0.253 ----- 0.408 -2.382 0.641 RESID 113 (Y): ----- 0.051 ----- -0.920 -2.525 ----- RESID 114 (D): -0.662 -0.014 ----- -2.275 -3.287 0.422 RESID 115 (L): 0.616 0.181 -2.409 -2.065 -1.020 0.248 RESID 116 (M): 4.456 -0.114 ----- 1.088 0.336 -0.296 RESID 117 (I): 5.539 -0.237 -1.545 -3.629 -6.020 1.107 RESID 118 (D): 0.855 -0.088 -2.772 -1.744 -1.824 0.558 RESID 119 (V): -7.524 -0.249 1.636 -2.409 -4.028 -0.377 RESID 120 (S): 0.929 -0.369 3.792 -1.236 -2.234 -0.369 RESID 121 (K): -2.557 -0.221 ----- -2.304 -4.281 -0.702 RESID 122 (P): ----- 0.154 -1.849 -2.517 -3.948 ----- RESID 123 (L): -5.743 0.034 -1.928 -2.823 -3.947 -1.030 RESID 124 (E): 2.143 0.214 -4.744 -1.769 -2.291 0.275 RESID 125 (E): 2.992 -0.176 -0.139 -1.534 -2.989 -0.358 RESID 126 (I): -10.208 -0.087 5.286 -3.204 -3.260 -1.093 RESID 127 (G): -6.217 ----- 4.947 -2.541 ----- -0.083 RESID 128 (I): 4.958 0.060 4.894 -3.255 -8.172 0.149 RESID 129 (Q): 2.860 0.011 2.200 -2.353 -0.833 -1.029 RESID 130 (K): -3.511 -0.045 -1.486 -3.612 -5.468 1.940 RESID 131 (M): 0.442 0.226 -1.416 -3.511 -2.886 -0.410 RESID 132 (T): 3.950 -0.024 0.720 -0.420 -3.455 1.895 RESID 133 (G): 0.037 ----- 3.413 -2.798 ----- -0.233 RESID 134 (T): 1.254 ----- 1.733 -1.779 -2.009 0.587 RESID 135 (V): 3.320 -0.198 0.138 -2.360 -1.427 -1.298 RESID 136 (K): -3.332 0.276 -4.696 -2.387 -2.315 0.607 RESID 137 (E): 0.828 -0.112 -4.270 -2.204 -2.914 1.039 RESID 138 (A): 0.645 0.040 -4.729 -2.298 -2.186 -0.794 RESID 139 (A): -0.787 0.080 -3.825 -4.285 -2.436 -0.393 RESID 140 (Q): -1.191 -0.137 -0.300 -3.117 -2.633 -0.350 RESID 141 (K): -1.285 -0.108 0.381 -1.587 -3.020 -0.387 RESID 142 (T): -3.675 -0.075 ----- -6.411 -1.457 -0.356 RESID 143 (P): ----- 0.054 0.466 -2.371 -0.332 ----- RESID 144 (A): -0.294 0.031 2.842 -3.686 -3.346 1.066 RESID 145 (T): -1.788 0.409 6.293 -3.036 -1.252 -0.214 RESID 146 (T): -5.866 -0.188 8.378 -5.011 -1.194 0.088 RESID 147 (A): -0.533 -0.824 -2.568 -3.049 -2.534 -0.740 RESID 148 (D): -6.047 -0.053 -3.342 -2.387 -2.348 -0.490 RESID 149 (G): 2.818 ----- 4.245 -2.440 ----- -0.745 RESID 150 (I): -1.387 -0.165 -0.198 -4.261 -6.171 -0.409 RESID 151 (I): -1.220 -0.369 -0.750 0.066 -1.336 0.279 RESID 152 (A): -0.797 0.052 -6.008 -2.645 -2.744 0.051 RESID 153 (I): 5.257 -0.122 -0.409 -1.351 -0.864 0.894 RESID 154 (A): 0.637 -0.142 -4.656 -2.120 -3.122 1.363 RESID 155 (Q): 0.973 -0.606 -0.844 -2.565 -3.368 0.912 RESID 156 (A): -0.524 0.010 ----- -2.602 -2.906 0.069 RESID 157 (M): ----- -0.430 -1.845 -4.099 -3.316 ----- RESID 158 (E): 0.317 -0.183 -1.315 -1.929 -2.027 0.411 RESID 159 (D): 0.753 -0.049 -2.536 -1.993 -3.646 1.144 RESID 160 (K): 1.246 0.206 -2.409 -2.685 -4.162 -0.055 RESID 161 (L): -0.054 -0.147 -2.886 -1.846 -2.983 1.039 RESID 162 (N): 0.181 -0.023 -1.058 -2.444 -2.275 1.127 RESID 163 (N): 2.188 -0.114 -0.996 -1.375 -2.489 0.439 RESID 164 (V): 2.867 -0.203 -2.049 -1.791 -1.984 0.533 RESID 165 (N): 1.475 0.009 -2.332 -2.585 -1.311 0.446 RESID 166 (K): 2.273 -0.026 -2.074 -1.756 -3.242 0.619 RESID 167 (K): -2.030 0.246 -4.844 -2.270 -2.995 -0.168 RESID 168 (Q): 1.455 0.020 -2.541 -3.425 -3.078 0.021 RESID 169 (H): -4.416 -0.228 -0.870 -0.493 -4.651 0.386 RESID 170 (D): 3.029 -0.048 -0.749 -2.070 -2.830 -0.319 RESID 171 (A): 0.858 -0.181 ----- -1.912 -3.162 0.237 RESID 172 (L): 1.263 -0.087 -2.061 -2.311 -1.971 0.165 RESID 173 (K): 2.320 -0.040 -2.330 -2.373 -2.205 0.190 RESID 174 (N): -2.805 0.077 0.919 -3.299 -2.307 -0.042 RESID 175 (L): 1.957 -0.063 -2.231 -1.640 -0.942 -0.339 RESID 176 (K): -0.066 -0.069 -1.860 -3.341 -2.772 0.530 RESID 177 (E): 1.094 0.030 -0.664 -3.454 -2.047 0.018 RESID 178 (K): 2.376 0.093 0.661 -2.454 -2.243 0.299 RESID 179 (A): 1.995 0.186 -0.149 -2.377 -2.787 -0.038 RESID 180 (K): -1.863 0.070 -0.374 -2.476 -2.629 -0.274 RESID 181 (T): 3.150 0.117 5.055 -5.302 -1.321 -0.166 RESID 182 (A): 3.148 0.113 -0.929 -2.448 -2.062 0.159 RESID 183 (T): -2.812 0.230 6.178 -4.515 -2.024 0.599 RESID 184 (T): -2.121 0.503 6.863 -3.567 -1.854 -0.195 DATA CS_STAT_INFO N RMS: 2.946 ppm Count: 154 Average Difference: 0.109 +/- 2.954 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 165 Average Difference: 0.024 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 3.139 ppm Count: 146 Average Difference: 0.335 +/- 3.131 ppm DATA CS_STAT_INFO CA RMS: 2.855 ppm Count: 161 Average Difference: 2.502 +/- 1.380 ppm DATA CS_STAT_INFO CB RMS: 2.813 ppm Count: 153 Average Difference: 2.535 +/- 1.224 ppm DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 155 Average Difference: -0.138 +/- 0.621 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 23 (L): N 121.401 121.401 124.259 -2.858 RESID 23 (L): HA 4.450 4.450 4.477 -0.027 RESID 23 (L): C 178.301 178.301 176.873 1.428 RESID 23 (L): CA 51.907 51.907 54.703 -2.796 RESID 23 (L): CB 40.685 40.685 43.123 -2.438 RESID 23 (L): H 8.862 8.862 8.304 0.558 RESID 24 (T): N 112.555 112.555 116.428 -3.873 RESID 24 (T): HA 4.630 4.630 4.398 0.232 RESID 24 (T): C 179.427 179.427 174.915 4.512 RESID 24 (T): CA 57.666 57.666 62.106 -4.440 RESID 24 (T): CB 69.910 69.910 69.967 -0.057 RESID 24 (T): H 8.662 8.662 8.192 0.470 RESID 25 (G): N 108.584 108.584 110.228 -1.644 RESID 25 (G): C 179.516 179.516 174.803 4.713 RESID 25 (G): CA 43.900 43.900 45.133 -1.233 RESID 25 (G): H 8.537 8.537 8.521 0.016 RESID 26 (E): N 124.433 124.433 118.420 6.013 RESID 26 (E): HA 3.980 3.980 4.381 -0.401 RESID 26 (E): C 176.555 176.555 177.710 -1.155 RESID 26 (E): CA 56.430 56.430 57.342 -0.912 RESID 26 (E): CB 26.200 26.200 29.218 -3.018 RESID 26 (E): H 8.893 8.893 8.120 0.773 RESID 27 (T): N 117.620 117.620 115.074 2.546 RESID 27 (T): HA 3.690 3.690 4.308 -0.618 RESID 27 (T): C 179.362 179.362 175.499 3.863 RESID 27 (T): CA 64.603 64.603 64.578 0.025 RESID 27 (T): CB 66.507 66.507 68.657 -2.150 RESID 27 (T): H 7.981 7.981 8.036 -0.055 RESID 28 (K): N 120.081 120.081 119.445 0.636 RESID 28 (K): HA 3.580 3.580 4.175 -0.595 RESID 28 (K): C 177.885 177.885 177.185 0.700 RESID 28 (K): CA 57.601 57.601 58.322 -0.720 RESID 28 (K): CB 29.957 29.957 32.259 -2.302 RESID 28 (K): H 6.871 6.871 8.429 -1.558 RESID 29 (I): N 116.356 116.356 118.290 -1.934 RESID 29 (I): HA 3.780 3.780 4.067 -0.287 RESID 29 (I): C 175.116 175.116 177.895 -2.779 RESID 29 (I): CA 61.465 61.465 61.123 0.342 RESID 29 (I): CB 35.500 35.500 38.029 -2.530 RESID 29 (I): H 7.263 7.263 7.196 0.067 RESID 30 (R): N 120.569 120.569 116.407 4.162 RESID 30 (R): HA 4.020 4.020 4.202 -0.182 RESID 30 (R): C 174.544 174.544 176.311 -1.767 RESID 30 (R): CA 57.609 57.609 58.634 -1.025 RESID 30 (R): CB 27.900 27.900 28.325 -0.425 RESID 30 (R): H 8.575 8.575 7.908 0.667 RESID 31 (L): N 115.286 115.286 121.094 -5.808 RESID 31 (L): HA 4.300 4.300 4.056 0.244 RESID 31 (L): C 177.233 177.233 178.301 -1.068 RESID 31 (L): CA 52.777 52.777 57.248 -4.471 RESID 31 (L): CB 39.799 39.799 41.980 -2.180 RESID 31 (L): H 8.216 8.216 7.899 0.317 RESID 32 (E): C 178.077 178.077 176.006 2.071 RESID 32 (E): CA 53.900 53.900 58.412 -4.512 RESID 32 (E): CB 27.300 27.300 29.758 -2.458 RESID 33 (S): N 116.557 116.557 108.787 7.770 RESID 33 (S): HA 4.400 4.400 4.569 -0.169 RESID 33 (S): CA 55.811 55.811 57.733 -1.922 RESID 33 (S): CB 61.214 61.214 65.249 -4.035 RESID 33 (S): H 8.248 8.248 7.732 0.516 RESID 34 (S): N 118.100 118.100 115.645 2.455 RESID 34 (S): CA 56.100 56.100 59.705 -3.605 RESID 34 (S): CB 61.200 61.200 64.161 -2.961 RESID 34 (S): H 8.310 8.310 8.398 -0.088 RESID 35 (A): HA 3.530 3.530 4.208 -0.678 RESID 35 (A): C 175.310 175.310 179.437 -4.127 RESID 35 (A): CA 52.418 52.418 54.995 -2.577 RESID 35 (A): CB 15.710 15.710 18.308 -2.598 RESID 36 (Q): N 118.274 118.274 116.539 1.735 RESID 36 (Q): HA 3.670 3.670 4.101 -0.431 RESID 36 (Q): C 177.033 177.033 178.060 -1.027 RESID 36 (Q): CA 55.286 55.286 57.953 -2.667 RESID 36 (Q): CB 24.995 24.995 28.522 -3.527 RESID 36 (Q): H 8.008 8.008 8.496 -0.488 RESID 37 (E): N 118.330 118.330 120.547 -2.217 RESID 37 (E): HA 4.110 4.110 4.072 0.038 RESID 37 (E): C 174.792 174.792 178.792 -4.000 RESID 37 (E): CA 57.310 57.310 59.498 -2.188 RESID 37 (E): CB 26.750 26.750 29.623 -2.873 RESID 37 (E): H 7.950 7.950 8.252 -0.302 RESID 38 (I): N 117.793 117.793 114.194 3.599 RESID 38 (I): HA 3.520 3.520 4.271 -0.751 RESID 38 (I): C 177.814 177.814 177.535 0.279 RESID 38 (I): CA 62.950 62.950 64.116 -1.166 RESID 38 (I): CB 35.431 35.431 37.688 -2.257 RESID 38 (I): H 7.183 7.183 7.612 -0.429 RESID 39 (K): N 118.913 118.913 120.185 -1.272 RESID 39 (K): HA 3.690 3.690 4.095 -0.405 RESID 39 (K): C 175.474 175.474 178.620 -3.146 RESID 39 (K): CA 57.840 57.840 59.356 -1.516 RESID 39 (K): CB 29.360 29.360 31.786 -2.426 RESID 39 (K): H 6.984 6.984 7.721 -0.737 RESID 40 (D): N 119.237 119.237 119.083 0.154 RESID 40 (D): HA 4.360 4.360 4.575 -0.215 RESID 40 (D): C 175.490 175.490 178.028 -2.538 RESID 40 (D): CA 54.637 54.637 56.605 -1.968 RESID 40 (D): CB 37.301 37.301 40.543 -3.242 RESID 40 (D): H 9.078 9.078 7.697 1.381 RESID 41 (E): N 122.263 122.263 119.466 2.797 RESID 41 (E): CA 55.929 55.929 59.252 -3.322 RESID 41 (E): CB 27.454 27.454 29.957 -2.503 RESID 41 (E): H 8.152 8.152 7.373 0.779 RESID 42 (I): HA 3.640 3.640 3.787 -0.147 RESID 42 (I): C 177.699 177.699 177.492 0.207 RESID 42 (I): CA 62.800 62.800 64.576 -1.776 RESID 42 (I): CB 33.800 33.800 37.433 -3.633 RESID 42 (I): H 8.330 8.330 7.941 0.389 RESID 43 (N): N 119.200 119.200 117.833 1.367 RESID 43 (N): HA 4.150 4.150 4.303 -0.153 RESID 43 (N): C 178.830 178.830 176.789 2.041 RESID 43 (N): CA 51.800 51.800 55.919 -4.119 RESID 43 (N): CB 35.800 35.800 38.201 -2.401 RESID 43 (N): H 8.080 8.080 8.089 -0.009 RESID 44 (K): N 121.577 121.577 120.050 1.527 RESID 44 (K): HA 4.050 4.050 4.034 0.016 RESID 44 (K): C 178.187 178.187 178.282 -0.095 RESID 44 (K): CA 57.300 57.300 59.063 -1.763 RESID 44 (K): CB 30.152 30.152 32.265 -2.113 RESID 44 (K): H 7.958 7.958 7.337 0.621 RESID 45 (I): N 121.849 121.849 116.124 5.725 RESID 45 (I): HA 3.790 3.790 3.755 0.035 RESID 45 (I): C 176.264 176.264 177.585 -1.321 RESID 45 (I): CA 63.600 63.600 64.764 -1.164 RESID 45 (I): CB 35.405 35.405 37.499 -2.094 RESID 45 (I): H 8.296 8.296 8.418 -0.122 RESID 46 (K): N 119.213 119.213 120.010 -0.797 RESID 46 (K): HA 3.700 3.700 3.982 -0.282 RESID 46 (K): C 175.165 175.165 178.831 -3.666 RESID 46 (K): CA 58.100 58.100 59.349 -1.249 RESID 46 (K): CB 29.909 29.909 31.903 -1.994 RESID 46 (K): H 8.277 8.277 7.604 0.673 RESID 47 (A): N 122.073 122.073 122.071 0.002 RESID 47 (A): HA 4.140 4.140 4.102 0.038 RESID 47 (A): C 173.625 173.625 179.601 -5.976 RESID 47 (A): CA 52.459 52.459 54.679 -2.220 RESID 47 (A): CB 15.381 15.381 18.225 -2.844 RESID 47 (A): H 7.736 7.736 7.425 0.311 RESID 48 (N): N 120.090 120.090 116.707 3.383 RESID 48 (N): HA 4.550 4.550 4.426 0.124 RESID 48 (N): C 177.199 177.199 177.351 -0.152 RESID 48 (N): CA 53.000 53.000 55.367 -2.367 RESID 48 (N): CB 35.100 35.100 37.978 -2.878 RESID 48 (N): H 8.828 8.828 8.467 0.361 RESID 49 (A): N 124.166 124.166 122.316 1.850 RESID 49 (A): HA 3.720 3.720 3.719 0.001 RESID 49 (A): C 175.762 175.762 178.530 -2.768 RESID 49 (A): CA 53.178 53.178 54.489 -1.311 RESID 49 (A): CB 14.275 14.275 18.126 -3.851 RESID 49 (A): H 9.345 9.345 7.457 1.888 RESID 50 (K): N 117.253 117.253 115.283 1.970 RESID 50 (K): HA 4.110 4.110 3.723 0.387 RESID 50 (K): C 174.277 174.277 178.106 -3.829 RESID 50 (K): CA 56.616 56.616 58.244 -1.628 RESID 50 (K): CB 29.478 29.478 31.948 -2.470 RESID 50 (K): H 7.442 7.442 7.347 0.095 RESID 51 (K): N 120.250 120.250 116.374 3.876 RESID 51 (K): HA 4.020 4.020 4.273 -0.253 RESID 51 (K): C 176.318 176.318 178.464 -2.146 RESID 51 (K): CA 56.515 56.515 56.716 -0.201 RESID 51 (K): CB 29.650 29.650 31.990 -2.340 RESID 51 (K): H 7.511 7.511 7.297 0.214 RESID 52 (E): N 115.902 115.902 117.752 -1.850 RESID 52 (E): HA 4.130 4.130 4.147 -0.017 RESID 52 (E): C 178.267 178.267 178.293 -0.026 RESID 52 (E): CA 53.549 53.549 57.395 -3.845 RESID 52 (E): CB 26.856 26.856 29.475 -2.619 RESID 52 (E): H 7.833 7.833 7.484 0.349 RESID 53 (G): N 108.227 108.227 107.619 0.608 RESID 53 (G): C 180.364 180.364 174.891 5.473 RESID 53 (G): CA 43.550 43.550 46.187 -2.637 RESID 53 (G): H 7.654 7.654 7.860 -0.206 RESID 54 (V): N 121.579 121.579 122.636 -1.057 RESID 54 (V): HA 4.010 4.010 3.830 0.180 RESID 54 (V): C 179.352 179.352 175.124 4.228 RESID 54 (V): CA 58.692 58.692 62.604 -3.912 RESID 54 (V): CB 31.200 31.200 32.509 -1.309 RESID 54 (V): H 8.075 8.075 7.816 0.259 RESID 55 (K): N 127.601 127.601 126.894 0.707 RESID 55 (K): HA 4.230 4.230 3.776 0.454 RESID 55 (K): C 176.994 176.994 177.814 -0.820 RESID 55 (K): CA 53.706 53.706 56.507 -2.801 RESID 55 (K): CB 29.652 29.652 31.712 -2.059 RESID 55 (K): H 8.608 8.608 8.257 0.351 RESID 56 (F): N 126.038 126.038 123.639 2.399 RESID 56 (F): HA 4.300 4.300 4.326 -0.026 RESID 56 (F): C 176.657 176.657 177.633 -0.976 RESID 56 (F): CA 58.862 58.862 60.791 -1.929 RESID 56 (F): CB 35.934 35.934 37.889 -1.955 RESID 56 (F): H 8.780 8.780 7.535 1.245 RESID 57 (E): N 118.728 118.728 120.432 -1.704 RESID 57 (E): HA 4.100 4.100 4.084 0.016 RESID 57 (E): C 177.818 177.818 178.065 -0.247 RESID 57 (E): CA 56.336 56.336 59.021 -2.685 RESID 57 (E): CB 26.057 26.057 28.440 -2.383 RESID 57 (E): H 9.282 9.282 8.779 0.503 RESID 58 (A): N 121.615 121.615 121.607 0.008 RESID 58 (A): HA 4.100 4.100 4.299 -0.199 RESID 58 (A): C 175.348 175.348 178.746 -3.398 RESID 58 (A): CA 51.500 51.500 52.987 -1.487 RESID 58 (A): CB 16.003 16.003 18.223 -2.220 RESID 58 (A): H 8.049 8.049 7.665 0.384 RESID 59 (F): N 115.057 115.057 119.106 -4.049 RESID 59 (F): HA 3.840 3.840 4.199 -0.359 RESID 59 (F): C 178.421 178.421 176.139 2.282 RESID 59 (F): CA 58.900 58.900 61.306 -2.406 RESID 59 (F): CB 35.837 35.837 39.223 -3.386 RESID 59 (F): H 7.967 7.967 9.000 -1.033 RESID 60 (T): N 107.477 107.477 112.015 -4.538 RESID 60 (T): HA 4.290 4.290 4.335 -0.045 RESID 60 (T): C 180.143 180.143 176.188 3.955 RESID 60 (T): CA 58.951 58.951 63.962 -5.011 RESID 60 (T): CB 66.966 66.966 69.732 -2.766 RESID 60 (T): H 7.296 7.296 7.657 -0.361 RESID 61 (N): N 120.734 120.734 120.715 0.019 RESID 61 (N): HA 4.740 4.740 4.471 0.269 RESID 61 (N): C 179.104 179.104 177.450 1.654 RESID 61 (N): CA 50.836 50.836 55.923 -5.087 RESID 61 (N): CB 36.204 36.204 38.628 -2.424 RESID 61 (N): H 7.689 7.689 8.318 -0.629 RESID 62 (T): N 115.239 115.239 117.600 -2.361 RESID 62 (T): HA 4.260 4.260 3.829 0.431 RESID 62 (T): C 179.728 179.728 176.037 3.691 RESID 62 (T): CA 59.822 59.822 67.178 -7.356 RESID 62 (T): CB 66.657 66.657 68.623 -1.966 RESID 62 (T): H 8.231 8.231 8.810 -0.579 RESID 63 (Q): N 122.551 122.551 120.267 2.284 RESID 63 (Q): HA 4.370 4.370 3.920 0.450 RESID 63 (Q): C 178.467 178.467 178.016 0.451 RESID 63 (Q): CA 53.584 53.584 58.932 -5.348 RESID 63 (Q): CB 26.500 26.500 28.332 -1.832 RESID 63 (Q): H 8.358 8.358 7.738 0.620 RESID 64 (T): N 114.977 114.977 115.203 -0.226 RESID 64 (T): HA 4.200 4.200 4.169 0.031 RESID 64 (T): C 179.482 179.482 176.947 2.535 RESID 64 (T): CA 59.945 59.945 65.590 -5.645 RESID 64 (T): CB 67.000 67.000 68.913 -1.913 RESID 64 (T): H 8.131 8.131 7.689 0.442 RESID 65 (G): N 111.511 111.511 110.256 1.255 RESID 65 (G): C 180.440 180.440 175.449 4.991 RESID 65 (G): CA 43.091 43.091 46.526 -3.435 RESID 65 (G): H 8.436 8.436 8.622 -0.186 RESID 66 (S): N 115.487 115.487 117.748 -2.261 RESID 66 (S): HA 4.380 4.380 4.075 0.305 RESID 66 (S): C 180.102 180.102 176.307 3.795 RESID 66 (S): CA 56.000 56.000 61.337 -5.337 RESID 66 (S): CB 61.229 61.229 62.481 -1.252 RESID 66 (S): H 8.091 8.091 8.293 -0.202 RESID 67 (K): N 122.631 122.631 121.445 1.186 RESID 67 (K): HA 4.310 4.310 4.025 0.285 RESID 67 (K): C 177.846 177.846 177.616 0.230 RESID 67 (K): CA 53.702 53.702 58.851 -5.149 RESID 67 (K): CB 30.097 30.097 32.067 -1.970 RESID 67 (K): H 8.202 8.202 7.299 0.903 RESID 68 (I): N 121.396 121.396 118.199 3.197 RESID 68 (I): HA 4.080 4.080 4.094 -0.014 RESID 68 (I): C 178.368 178.368 177.735 0.633 RESID 68 (I): CA 59.100 59.100 60.903 -1.803 RESID 68 (I): CB 35.828 35.828 37.604 -1.776 RESID 68 (I): H 8.052 8.052 8.089 -0.037 RESID 69 (S): N 118.084 118.084 115.321 2.763 RESID 69 (S): HA 4.380 4.380 4.305 0.075 RESID 69 (S): C 180.397 180.397 174.559 5.838 RESID 69 (S): CA 56.001 56.001 60.043 -4.042 RESID 69 (S): CB 61.393 61.393 63.955 -2.562 RESID 69 (S): H 8.096 8.096 7.859 0.237 RESID 70 (E): N 122.218 122.218 116.598 5.620 RESID 70 (E): HA 4.310 4.310 3.943 0.367 RESID 70 (E): CA 53.890 53.890 57.552 -3.662 RESID 70 (E): CB 27.454 27.454 28.169 -0.716 RESID 70 (E): H 8.228 8.228 8.331 -0.103 RESID 71 (K): N 117.950 117.950 113.489 4.461 RESID 71 (K): H 8.230 8.230 7.840 0.390 RESID 72 (P): HA 4.160 4.160 4.524 -0.364 RESID 72 (P): C 175.983 175.983 177.042 -1.059 RESID 72 (P): CA 62.156 62.156 63.354 -1.198 RESID 72 (P): CB 28.879 28.879 29.940 -1.061 RESID 73 (E): N 118.365 118.365 121.701 -3.336 RESID 73 (E): HA 3.720 3.720 4.029 -0.309 RESID 73 (E): C 177.402 177.402 178.244 -0.842 RESID 73 (E): CA 57.655 57.655 59.240 -1.585 RESID 73 (E): CB 26.304 26.304 29.262 -2.958 RESID 73 (E): H 8.874 8.874 8.958 -0.084 RESID 74 (F): N 118.894 118.894 121.243 -2.349 RESID 74 (F): HA 4.060 4.060 4.337 -0.277 RESID 74 (F): C 177.253 177.253 176.767 0.486 RESID 74 (F): CA 58.623 58.623 60.591 -1.968 RESID 74 (F): CB 36.337 36.337 38.427 -2.090 RESID 74 (F): H 7.649 7.649 8.277 -0.628 RESID 75 (I): N 118.476 118.476 118.549 -0.073 RESID 75 (I): HA 3.170 3.170 3.054 0.116 RESID 75 (I): C 177.522 177.522 177.815 -0.293 RESID 75 (I): CA 61.438 61.438 64.404 -2.966 RESID 75 (I): CB 35.276 35.276 37.209 -1.933 RESID 75 (I): H 7.156 7.156 7.688 -0.532 RESID 76 (L): N 118.053 118.053 119.296 -1.243 RESID 76 (L): HA 4.090 4.090 3.817 0.273 RESID 76 (L): C 175.634 175.634 178.566 -2.932 RESID 76 (L): CA 55.443 55.443 57.657 -2.214 RESID 76 (L): CB 39.885 39.885 41.262 -1.377 RESID 76 (L): H 7.665 7.665 7.542 0.123 RESID 77 (K): N 115.154 115.154 119.879 -4.725 RESID 77 (K): HA 4.200 4.200 3.912 0.288 RESID 77 (K): C 177.832 177.832 178.651 -0.819 RESID 77 (K): CA 54.500 54.500 59.318 -4.818 RESID 77 (K): CB 30.100 30.100 32.052 -1.952 RESID 77 (K): H 8.074 8.074 7.912 0.162 RESID 78 (A): N 124.124 124.124 120.843 3.281 RESID 78 (A): HA 4.060 4.060 3.974 0.086 RESID 78 (A): C 176.687 176.687 179.308 -2.621 RESID 78 (A): CA 52.300 52.300 55.233 -2.933 RESID 78 (A): CB 15.700 15.700 18.401 -2.701 RESID 78 (A): H 8.117 8.117 7.631 0.486 RESID 79 (K): N 117.300 117.300 118.979 -1.679 RESID 79 (K): HA 4.180 4.180 3.955 0.225 RESID 79 (K): CA 50.784 50.784 59.602 -8.818 RESID 79 (K): CB 35.983 35.983 32.467 3.516 RESID 79 (K): H 8.230 8.230 7.376 0.854 RESID 80 (I): N 117.900 117.900 117.371 0.529 RESID 80 (I): HA 3.530 3.530 3.531 -0.001 RESID 80 (I): C 176.589 176.589 177.544 -0.955 RESID 80 (I): CA 63.441 63.441 65.185 -1.744 RESID 80 (I): CB 35.732 35.732 37.095 -1.363 RESID 80 (I): H 7.930 7.930 7.917 0.013 RESID 81 (K): N 120.759 120.759 119.324 1.435 RESID 81 (K): HA 4.100 4.100 3.985 0.115 RESID 81 (K): C 175.872 175.872 179.105 -3.233 RESID 81 (K): CA 56.558 56.558 59.347 -2.789 RESID 81 (K): CB 29.031 29.031 31.873 -2.842 RESID 81 (K): H 7.809 7.809 7.909 -0.100 RESID 82 (A): N 120.468 120.468 122.310 -1.842 RESID 82 (A): HA 3.830 3.830 4.097 -0.267 RESID 82 (A): C 175.208 175.208 179.102 -3.894 RESID 82 (A): CA 53.000 53.000 55.011 -2.010 RESID 82 (A): CB 15.707 15.707 18.560 -2.853 RESID 82 (A): H 8.176 8.176 8.406 -0.230 RESID 83 (I): N 118.060 118.060 119.647 -1.587 RESID 83 (I): HA 3.420 3.420 3.611 -0.191 RESID 83 (I): CA 63.692 63.692 63.670 0.022 RESID 83 (I): CB 35.110 35.110 36.517 -1.407 RESID 83 (I): H 8.437 8.437 8.256 0.181 RESID 84 (Q): N 119.720 119.720 118.616 1.104 RESID 84 (Q): HA 4.020 4.020 4.061 -0.041 RESID 84 (Q): C 174.979 174.979 179.380 -4.401 RESID 84 (Q): CA 57.000 57.000 58.894 -1.894 RESID 84 (Q): CB 25.507 25.507 28.755 -3.248 RESID 84 (Q): H 8.037 8.037 8.153 -0.116 RESID 85 (V): N 118.966 118.966 120.706 -1.740 RESID 85 (V): HA 3.660 3.660 3.647 0.013 RESID 85 (V): C 175.691 175.691 178.023 -2.332 RESID 85 (V): CA 63.969 63.969 66.059 -2.090 RESID 85 (V): CB 29.001 29.001 31.616 -2.615 RESID 85 (V): H 7.746 7.746 7.450 0.296 RESID 86 (A): N 124.438 124.438 121.450 2.988 RESID 86 (A): HA 4.150 4.150 4.035 0.115 RESID 86 (A): C 175.344 175.344 179.558 -4.214 RESID 86 (A): CA 52.448 52.448 55.446 -2.998 RESID 86 (A): CB 16.273 16.273 17.855 -1.583 RESID 86 (A): H 8.526 8.526 8.675 -0.149 RESID 87 (E): N 118.476 118.476 118.673 -0.197 RESID 87 (E): HA 4.030 4.030 4.038 -0.008 RESID 87 (E): C 176.035 176.035 178.699 -2.664 RESID 87 (E): CA 56.700 56.700 59.095 -2.395 RESID 87 (E): CB 25.400 25.400 29.181 -3.781 RESID 87 (E): H 9.083 9.083 7.842 1.241 RESID 88 (R): N 118.853 118.853 118.306 0.547 RESID 88 (R): HA 4.030 4.030 4.310 -0.280 RESID 88 (R): C 175.522 175.522 178.222 -2.700 RESID 88 (R): CA 57.618 57.618 56.503 1.115 RESID 88 (R): CB 27.608 27.608 30.067 -2.459 RESID 88 (R): H 7.408 7.408 8.630 -1.222 RESID 89 (F): N 121.409 121.409 121.791 -0.382 RESID 89 (F): HA 4.410 4.410 4.290 0.120 RESID 89 (F): C 179.187 179.187 177.325 1.862 RESID 89 (F): CA 58.100 58.100 61.805 -3.705 RESID 89 (F): CB 36.700 36.700 39.657 -2.957 RESID 89 (F): H 7.189 7.189 8.241 -1.052 RESID 90 (V): N 119.402 119.402 113.609 5.793 RESID 90 (V): HA 3.120 3.120 3.958 -0.838 RESID 90 (V): C 179.208 179.208 177.251 1.957 RESID 90 (V): CA 64.190 64.190 65.168 -0.978 RESID 90 (V): CB 28.784 28.784 31.774 -2.990 RESID 90 (V): H 8.101 8.101 7.672 0.429 RESID 91 (K): N 118.600 118.600 119.966 -1.366 RESID 91 (K): HA 3.800 3.800 4.070 -0.270 RESID 91 (K): C 176.409 176.409 178.398 -1.989 RESID 91 (K): CA 57.400 57.400 59.351 -1.951 RESID 91 (K): CB 29.800 29.800 32.184 -2.384 RESID 91 (K): H 7.930 7.930 7.587 0.343 RESID 92 (A): N 121.866 121.866 122.182 -0.316 RESID 92 (A): HA 3.950 3.950 4.402 -0.452 RESID 92 (A): C 175.359 175.359 179.452 -4.093 RESID 92 (A): CA 53.083 53.083 54.502 -1.419 RESID 92 (A): CB 14.671 14.671 18.379 -3.708 RESID 92 (A): H 7.521 7.521 7.429 0.092 RESID 93 (I): N 119.093 119.093 116.968 2.125 RESID 93 (I): HA 3.390 3.390 3.724 -0.334 RESID 93 (I): C 177.295 177.295 177.556 -0.261 RESID 93 (I): CA 60.240 60.240 64.212 -3.972 RESID 93 (I): CB 31.948 31.948 37.812 -5.864 RESID 93 (I): H 8.001 8.001 7.746 0.255 RESID 94 (K): N 116.932 116.932 119.278 -2.346 RESID 94 (K): HA 3.640 3.640 4.004 -0.364 RESID 94 (K): CA 58.815 58.815 59.853 -1.038 RESID 94 (K): CB 29.760 29.760 32.365 -2.605 RESID 94 (K): H 7.687 7.687 7.434 0.253 RESID 95 (E): N 117.800 117.800 118.566 -0.766 RESID 95 (E): HA 3.940 3.940 4.184 -0.244 RESID 95 (E): C 174.251 174.251 178.860 -4.609 RESID 95 (E): CA 56.700 56.700 58.877 -2.177 RESID 95 (E): CB 27.697 27.697 29.130 -1.433 RESID 95 (E): H 8.230 8.230 7.647 0.583 RESID 96 (E): N 118.069 118.069 119.495 -1.426 RESID 96 (E): HA 4.120 4.120 4.072 0.048 RESID 96 (E): C 175.679 175.679 177.284 -1.605 RESID 96 (E): CA 55.481 55.481 58.570 -3.089 RESID 96 (E): CB 25.962 25.962 29.396 -3.434 RESID 96 (E): H 8.702 8.702 8.140 0.562 RESID 97 (A): N 122.078 122.078 119.807 2.271 RESID 97 (A): HA 4.020 4.020 4.259 -0.239 RESID 97 (A): C 175.621 175.621 178.717 -3.096 RESID 97 (A): CA 53.670 53.670 54.328 -0.658 RESID 97 (A): CB 15.326 15.326 19.244 -3.918 RESID 97 (A): H 8.807 8.807 7.434 1.373 RESID 98 (E): N 115.627 115.627 118.902 -3.275 RESID 98 (E): HA 3.890 3.890 4.062 -0.172 RESID 98 (E): C 174.926 174.926 178.893 -3.967 RESID 98 (E): CA 56.542 56.542 59.193 -2.651 RESID 98 (E): CB 26.247 26.247 29.370 -3.123 RESID 98 (E): H 7.796 7.796 7.702 0.094 RESID 99 (K): N 118.873 118.873 115.710 3.163 RESID 99 (K): HA 4.040 4.040 4.279 -0.239 RESID 99 (K): C 175.810 175.810 177.214 -1.404 RESID 99 (K): CA 57.200 57.200 58.099 -0.899 RESID 99 (K): CB 29.901 29.901 32.484 -2.583 RESID 99 (K): H 7.516 7.516 7.648 -0.132 RESID 100 (L): N 118.728 118.728 120.683 -1.955 RESID 100 (L): HA 4.410 4.410 4.292 0.118 RESID 100 (L): C 176.374 176.374 176.582 -0.208 RESID 100 (L): CA 52.482 52.482 54.546 -2.064 RESID 100 (L): CB 40.000 40.000 42.468 -2.468 RESID 100 (L): H 7.660 7.660 7.326 0.334 RESID 101 (K): N 121.987 121.987 120.334 1.653 RESID 101 (K): HA 3.970 3.970 4.004 -0.034 RESID 101 (K): C 176.435 176.435 176.193 0.242 RESID 101 (K): CA 58.000 58.000 57.887 0.113 RESID 101 (K): CB 30.100 30.100 30.604 -0.504 RESID 101 (K): H 7.631 7.631 7.628 0.003 RESID 102 (K): N 116.559 116.559 117.390 -0.831 RESID 102 (K): HA 4.340 4.340 3.947 0.393 RESID 102 (K): C 177.301 177.301 176.509 0.792 RESID 102 (K): CA 55.286 55.286 57.715 -2.429 RESID 102 (K): CB 29.802 29.802 30.626 -0.824 RESID 102 (K): H 8.240 8.240 8.442 -0.202 RESID 103 (S): N 112.546 112.546 114.414 -1.868 RESID 103 (S): HA 4.550 4.550 4.576 -0.026 RESID 103 (S): C 179.309 179.309 174.588 4.721 RESID 103 (S): CA 56.000 56.000 57.023 -1.023 RESID 103 (S): CB 61.900 61.900 61.900 0.000 RESID 103 (S): H 7.877 7.877 8.098 -0.221 RESID 104 (G): N 111.508 111.508 108.467 3.041 RESID 104 (G): C 181.255 181.255 173.606 7.649 RESID 104 (G): CA 43.236 43.236 45.102 -1.866 RESID 104 (G): H 8.529 8.529 7.465 1.064 RESID 105 (S): N 115.615 115.615 115.882 -0.267 RESID 105 (S): HA 4.670 4.670 4.068 0.602 RESID 105 (S): C 180.163 180.163 175.389 4.774 RESID 105 (S): CA 54.506 54.506 59.623 -5.117 RESID 105 (S): CB 62.200 62.200 63.343 -1.143 RESID 105 (S): H 7.680 7.680 7.985 -0.305 RESID 106 (S): N 117.767 117.767 118.577 -0.810 RESID 106 (S): HA 4.430 4.430 4.268 0.162 RESID 106 (S): C 178.289 178.289 176.685 1.604 RESID 106 (S): CA 58.200 58.200 60.112 -1.912 RESID 106 (S): CB 60.505 60.505 63.219 -2.715 RESID 106 (S): H 8.754 8.754 8.843 -0.089 RESID 107 (G): N 109.025 109.025 110.121 -1.096 RESID 107 (G): C 178.538 178.538 175.871 2.667 RESID 107 (G): CA 43.706 43.706 46.543 -2.837 RESID 107 (G): H 8.369 8.369 7.612 0.757 RESID 108 (A): N 124.997 124.997 125.069 -0.072 RESID 108 (A): HA 3.860 3.860 4.032 -0.172 RESID 108 (A): C 176.308 176.308 178.698 -2.390 RESID 108 (A): CA 51.691 51.691 54.842 -3.151 RESID 108 (A): CB 15.365 15.365 18.366 -3.001 RESID 108 (A): H 7.682 7.682 8.243 -0.561 RESID 109 (F): N 116.834 116.834 119.819 -2.985 RESID 109 (F): HA 4.380 4.380 4.094 0.286 RESID 109 (F): C 176.295 176.295 177.129 -0.834 RESID 109 (F): CA 58.200 58.200 60.722 -2.522 RESID 109 (F): CB 34.900 34.900 39.178 -4.278 RESID 109 (F): H 6.899 6.899 7.799 -0.900 RESID 110 (S): N 115.486 115.486 116.186 -0.700 RESID 110 (S): HA 4.260 4.260 3.962 0.298 RESID 110 (S): C 178.371 178.371 176.633 1.738 RESID 110 (S): CA 59.700 59.700 62.074 -2.374 RESID 110 (S): CB 59.700 59.700 62.572 -2.872 RESID 110 (S): H 8.635 8.635 8.413 0.222 RESID 111 (A): N 122.463 122.463 125.501 -3.038 RESID 111 (A): HA 4.310 4.310 4.048 0.262 RESID 111 (A): C 173.398 173.398 179.705 -6.307 RESID 111 (A): CA 52.315 52.315 54.628 -2.313 RESID 111 (A): CB 15.700 15.700 18.468 -2.768 RESID 111 (A): H 7.369 7.369 7.447 -0.078 RESID 112 (M): N 118.520 118.520 117.381 1.139 RESID 112 (M): HA 3.910 3.910 4.010 -0.100 RESID 112 (M): CA 58.135 58.135 59.116 -0.981 RESID 112 (M): CB 30.060 30.060 32.923 -2.864 RESID 112 (M): H 7.855 7.855 7.883 -0.028 RESID 113 (Y): HA 4.170 4.170 3.903 0.267 RESID 113 (Y): CA 59.500 59.500 60.363 -0.863 RESID 113 (Y): CB 35.400 35.400 37.578 -2.178 RESID 114 (D): N 119.200 119.200 119.338 -0.138 RESID 114 (D): HA 4.140 4.140 4.119 0.021 RESID 114 (D): CA 54.900 54.900 57.292 -2.392 RESID 114 (D): CB 37.000 37.000 39.919 -2.919 RESID 114 (D): H 8.400 8.400 8.270 0.130 RESID 115 (L): N 119.800 119.800 119.537 0.263 RESID 115 (L): HA 4.180 4.180 3.973 0.207 RESID 115 (L): C 176.370 176.370 178.686 -2.316 RESID 115 (L): CA 55.332 55.332 57.473 -2.141 RESID 115 (L): CB 40.198 40.198 41.716 -1.518 RESID 115 (L): H 7.560 7.560 7.203 0.357 RESID 116 (M): N 118.561 118.561 115.203 3.358 RESID 116 (M): HA 3.970 3.970 4.078 -0.108 RESID 116 (M): CA 58.631 58.631 58.027 0.604 RESID 116 (M): CB 31.500 31.500 31.396 0.104 RESID 116 (M): H 7.765 7.765 7.954 -0.189 RESID 117 (I): N 120.300 120.300 115.354 4.946 RESID 117 (I): HA 3.630 3.630 3.821 -0.191 RESID 117 (I): C 175.573 175.573 177.173 -1.600 RESID 117 (I): CA 59.500 59.500 63.056 -3.557 RESID 117 (I): CB 33.200 33.200 38.954 -5.754 RESID 117 (I): H 8.100 8.100 7.001 1.099 RESID 118 (D): N 121.732 121.732 120.678 1.054 RESID 118 (D): HA 4.290 4.290 4.370 -0.080 RESID 118 (D): C 175.355 175.355 178.062 -2.707 RESID 118 (D): CA 55.300 55.300 56.924 -1.624 RESID 118 (D): CB 39.000 39.000 40.854 -1.854 RESID 118 (D): H 8.159 8.159 7.779 0.380 RESID 119 (V): N 109.788 109.788 118.023 -8.235 RESID 119 (V): HA 3.770 3.770 4.114 -0.344 RESID 119 (V): C 178.488 178.488 177.046 1.442 RESID 119 (V): CA 61.174 61.174 63.906 -2.732 RESID 119 (V): CB 28.800 28.800 32.754 -3.954 RESID 119 (V): H 7.857 7.857 8.317 -0.460 RESID 120 (S): N 117.284 117.284 115.008 2.276 RESID 120 (S): HA 3.890 3.890 4.190 -0.300 RESID 120 (S): C 180.093 180.093 176.478 3.615 RESID 120 (S): CA 60.800 60.800 61.241 -0.441 RESID 120 (S): CB 60.800 60.800 62.493 -1.693 RESID 120 (S): H 7.539 7.539 7.424 0.115 RESID 121 (K): N 119.276 119.276 121.576 -2.300 RESID 121 (K): HA 4.180 4.180 4.344 -0.164 RESID 121 (K): CA 58.745 58.745 60.663 -1.918 RESID 121 (K): CB 26.718 26.718 31.008 -4.290 RESID 121 (K): H 6.877 6.877 7.406 -0.529 RESID 122 (P): HA 4.430 4.430 4.250 0.180 RESID 122 (P): C 176.630 176.630 178.620 -1.990 RESID 122 (P): CA 62.952 62.952 65.632 -2.680 RESID 122 (P): CB 27.346 27.346 31.358 -4.013 RESID 123 (L): N 113.839 113.839 119.659 -5.820 RESID 123 (L): HA 3.970 3.970 4.037 -0.067 RESID 123 (L): C 176.000 176.000 178.186 -2.186 RESID 123 (L): CA 54.999 54.999 58.014 -3.015 RESID 123 (L): CB 37.700 37.700 41.745 -4.045 RESID 123 (L): H 6.715 6.715 7.928 -1.213 RESID 124 (E): N 120.000 120.000 119.653 0.347 RESID 124 (E): HA 4.110 4.110 3.872 0.238 RESID 124 (E): C 173.219 173.219 178.497 -5.278 RESID 124 (E): CA 57.000 57.000 58.900 -1.900 RESID 124 (E): CB 26.700 26.700 28.421 -1.721 RESID 124 (E): H 8.025 8.025 7.972 0.053 RESID 125 (E): N 120.313 120.313 119.189 1.124 RESID 125 (E): HA 3.990 3.990 4.039 -0.049 RESID 125 (E): C 177.734 177.734 177.750 -0.016 RESID 125 (E): CA 56.583 56.583 58.449 -1.866 RESID 125 (E): CB 26.738 26.738 29.398 -2.659 RESID 125 (E): H 7.821 7.821 8.298 -0.477 RESID 126 (I): N 108.644 108.644 118.495 -9.851 RESID 126 (I): HA 4.220 4.220 4.311 -0.091 RESID 126 (I): C 180.624 180.624 174.950 5.674 RESID 126 (I): CA 56.496 56.496 59.748 -3.252 RESID 126 (I): CB 35.962 35.962 39.536 -3.574 RESID 126 (I): H 6.930 6.930 7.947 -1.017 RESID 127 (G): N 103.229 103.229 108.910 -5.681 RESID 127 (G): C 179.309 179.309 174.687 4.622 RESID 127 (G): CA 43.286 43.286 46.032 -2.746 RESID 127 (G): H 7.371 7.371 7.877 -0.506 RESID 128 (I): N 122.701 122.701 119.067 3.634 RESID 128 (I): HA 4.110 4.110 4.152 -0.042 RESID 128 (I): C 180.818 180.818 176.768 4.050 RESID 128 (I): CA 57.311 57.311 60.759 -3.448 RESID 128 (I): CB 30.304 30.304 39.011 -8.707 RESID 128 (I): H 8.001 8.001 7.814 0.187 RESID 129 (Q): N 122.400 122.400 119.773 2.627 RESID 129 (Q): HA 4.020 4.020 4.049 -0.029 RESID 129 (Q): C 177.999 177.999 175.986 2.013 RESID 129 (Q): CA 55.200 55.200 57.263 -2.062 RESID 129 (Q): CB 26.552 26.552 27.521 -0.969 RESID 129 (Q): H 7.563 7.563 8.641 -1.078 RESID 130 (K): N 116.060 116.060 119.266 -3.206 RESID 130 (K): HA 4.140 4.140 4.163 -0.023 RESID 130 (K): C 177.411 177.411 178.518 -1.107 RESID 130 (K): CA 54.500 54.500 58.191 -3.691 RESID 130 (K): CB 26.748 26.748 32.197 -5.449 RESID 130 (K): H 9.302 9.302 7.228 2.074 RESID 131 (M): N 119.708 119.708 117.244 2.464 RESID 131 (M): HA 4.380 4.380 4.199 0.181 RESID 131 (M): C 177.362 177.362 178.283 -0.921 RESID 131 (M): CA 55.550 55.550 58.045 -2.495 RESID 131 (M): CB 29.547 29.547 32.182 -2.635 RESID 131 (M): H 7.455 7.455 7.938 -0.483 RESID 132 (T): N 115.600 115.600 110.580 5.020 RESID 132 (T): HA 4.040 4.040 4.191 -0.151 RESID 132 (T): C 177.515 177.515 177.162 0.353 RESID 132 (T): CA 65.500 65.500 65.135 0.365 RESID 132 (T): CB 64.800 64.800 68.548 -3.748 RESID 132 (T): H 9.442 9.442 7.385 2.057 RESID 133 (G): N 108.898 108.898 110.608 -1.710 RESID 133 (G): C 178.860 178.860 176.091 2.769 RESID 133 (G): CA 44.500 44.500 47.331 -2.830 RESID 133 (G): H 7.962 7.962 7.821 0.141 RESID 134 (T): N 119.852 119.852 118.378 1.474 RESID 134 (T): C 178.184 178.184 176.391 1.793 RESID 134 (T): CA 64.800 64.800 64.876 -0.076 RESID 134 (T): CB 66.537 66.537 68.798 -2.261 RESID 134 (T): H 8.007 8.007 7.385 0.622 RESID 135 (V): N 122.574 122.574 122.532 0.042 RESID 135 (V): HA 3.490 3.490 3.711 -0.221 RESID 135 (V): C 177.397 177.397 176.618 0.779 RESID 135 (V): CA 64.745 64.745 66.111 -1.366 RESID 135 (V): CB 29.440 29.440 31.526 -2.086 RESID 135 (V): H 7.614 7.614 8.596 -0.982 RESID 136 (K): N 118.311 118.311 115.956 2.355 RESID 136 (K): HA 4.300 4.300 4.171 0.129 RESID 136 (K): C 174.212 174.212 177.795 -3.583 RESID 136 (K): CA 57.617 57.617 58.951 -1.334 RESID 136 (K): CB 30.110 30.110 31.900 -1.790 RESID 136 (K): H 8.343 8.343 7.431 0.912 RESID 137 (E): N 118.896 118.896 120.304 -1.408 RESID 137 (E): HA 3.980 3.980 4.166 -0.186 RESID 137 (E): C 174.759 174.759 178.864 -4.105 RESID 137 (E): CA 56.700 56.700 58.558 -1.858 RESID 137 (E): CB 26.345 26.345 30.129 -3.784 RESID 137 (E): H 8.784 8.784 8.112 0.672 RESID 138 (A): N 122.679 122.679 122.582 0.097 RESID 138 (A): HA 4.130 4.130 4.039 0.091 RESID 138 (A): C 174.800 174.800 178.927 -4.127 RESID 138 (A): CA 52.492 52.492 54.989 -2.497 RESID 138 (A): CB 15.902 15.902 18.465 -2.563 RESID 138 (A): H 7.798 7.798 7.826 -0.028 RESID 139 (A): N 120.505 120.505 118.700 1.805 RESID 139 (A): HA 4.270 4.270 4.490 -0.220 RESID 139 (A): C 176.113 176.113 178.492 -2.379 RESID 139 (A): CA 50.336 50.336 52.992 -2.656 RESID 139 (A): CB 15.918 15.918 18.374 -2.456 RESID 139 (A): H 7.892 7.892 7.887 0.005 RESID 140 (Q): N 115.506 115.506 117.634 -2.128 RESID 140 (Q): HA 3.960 3.960 4.185 -0.225 RESID 140 (Q): C 177.350 177.350 177.585 -0.235 RESID 140 (Q): CA 54.984 54.984 58.231 -3.247 RESID 140 (Q): CB 26.000 26.000 29.154 -3.154 RESID 140 (Q): H 7.345 7.345 8.014 -0.669 RESID 141 (K): N 117.947 117.947 117.963 -0.016 RESID 141 (K): HA 4.200 4.200 4.424 -0.224 RESID 141 (K): C 177.315 177.315 177.169 0.146 RESID 141 (K): CA 55.359 55.359 57.080 -1.721 RESID 141 (K): CB 30.769 30.769 33.801 -3.032 RESID 141 (K): H 7.101 7.101 7.756 -0.655 RESID 142 (T): N 110.963 110.963 115.371 -4.408 RESID 142 (T): HA 4.590 4.590 4.793 -0.203 RESID 142 (T): CA 52.532 52.532 59.097 -6.565 RESID 142 (T): CB 67.827 67.827 68.364 -0.537 RESID 142 (T): H 7.976 7.976 7.881 0.095 RESID 143 (P): HA 4.480 4.480 4.242 0.238 RESID 143 (P): C 176.747 176.747 177.048 -0.301 RESID 143 (P): CA 60.100 60.100 63.083 -2.983 RESID 143 (P): CB 30.263 30.263 32.034 -1.771 RESID 144 (A): N 125.820 125.820 123.545 2.275 RESID 144 (A): HA 3.980 3.980 3.944 0.036 RESID 144 (A): C 179.458 179.458 177.170 2.288 RESID 144 (A): CA 49.135 49.135 51.686 -2.551 RESID 144 (A): CB 15.030 15.030 17.500 -2.470 RESID 144 (A): H 8.514 8.514 8.310 0.204 RESID 145 (T): N 103.900 103.900 109.026 -5.126 RESID 145 (T): HA 4.420 4.420 3.967 0.453 RESID 145 (T): C 180.482 180.482 174.323 6.159 RESID 145 (T): CA 58.494 58.494 63.324 -4.830 RESID 145 (T): CB 67.100 67.100 68.658 -1.558 RESID 145 (T): H 7.369 7.369 7.596 -0.227 RESID 146 (T): N 108.100 108.100 113.627 -5.527 RESID 146 (T): HA 4.230 4.230 4.365 -0.135 RESID 146 (T): C 181.578 181.578 173.619 7.959 RESID 146 (T): CA 56.287 56.287 61.301 -5.014 RESID 146 (T): CB 70.627 70.627 71.794 -1.167 RESID 146 (T): H 7.085 7.085 6.967 0.118 RESID 147 (A): N 123.948 123.948 125.087 -1.139 RESID 147 (A): HA 3.140 3.140 3.878 -0.738 RESID 147 (A): C 176.068 176.068 179.036 -2.968 RESID 147 (A): CA 52.485 52.485 55.404 -2.919 RESID 147 (A): CB 16.219 16.219 18.735 -2.516 RESID 147 (A): H 8.020 8.020 8.717 -0.697 RESID 148 (D): N 114.252 114.252 120.067 -5.815 RESID 148 (D): HA 4.180 4.180 4.296 -0.116 RESID 148 (D): C 175.290 175.290 178.185 -2.895 RESID 148 (D): CA 54.744 54.744 57.964 -3.220 RESID 148 (D): CB 37.228 37.228 40.032 -2.804 RESID 148 (D): H 8.070 8.070 8.580 -0.510 RESID 149 (G): N 110.182 110.182 106.266 3.916 RESID 149 (G): C 180.321 180.321 175.939 4.382 RESID 149 (G): CA 44.367 44.367 46.821 -2.454 RESID 149 (G): H 7.936 7.936 8.478 -0.542 RESID 150 (I): N 119.979 119.979 121.506 -1.527 RESID 150 (I): HA 3.780 3.780 3.913 -0.133 RESID 150 (I): C 176.836 176.836 177.228 -0.392 RESID 150 (I): CA 58.920 58.920 63.118 -4.198 RESID 150 (I): CB 32.040 32.040 38.186 -6.146 RESID 150 (I): H 7.529 7.529 7.940 -0.411 RESID 151 (I): N 120.175 120.175 121.262 -1.087 RESID 151 (I): HA 3.350 3.350 3.642 -0.292 RESID 151 (I): C 177.776 177.776 177.698 0.078 RESID 151 (I): CA 64.124 64.124 65.368 -1.244 RESID 151 (I): CB 35.434 35.434 37.662 -2.228 RESID 151 (I): H 8.388 8.388 7.847 0.541 RESID 152 (A): N 122.124 122.124 121.950 0.174 RESID 152 (A): HA 4.150 4.150 4.104 0.046 RESID 152 (A): C 173.220 173.220 179.213 -5.993 RESID 152 (A): CA 52.479 52.479 54.992 -2.513 RESID 152 (A): CB 15.454 15.454 18.180 -2.726 RESID 152 (A): H 7.666 7.666 7.506 0.160 RESID 153 (I): N 123.049 123.049 117.871 5.178 RESID 153 (I): HA 3.570 3.570 3.721 -0.151 RESID 153 (I): C 176.921 176.921 177.483 -0.562 RESID 153 (I): CA 63.000 63.000 64.510 -1.510 RESID 153 (I): CB 36.671 36.671 37.542 -0.871 RESID 153 (I): H 8.524 8.524 7.511 1.013 RESID 154 (A): N 122.316 122.316 121.971 0.345 RESID 154 (A): HA 3.960 3.960 4.069 -0.109 RESID 154 (A): C 174.762 174.762 179.344 -4.582 RESID 154 (A): CA 52.620 52.620 54.732 -2.112 RESID 154 (A): CB 15.343 15.343 18.452 -3.109 RESID 154 (A): H 8.808 8.808 7.352 1.456 RESID 155 (Q): N 118.505 118.505 118.807 -0.302 RESID 155 (Q): HA 3.770 3.770 4.101 -0.331 RESID 155 (Q): C 177.295 177.295 178.381 -1.086 RESID 155 (Q): CA 55.231 55.231 58.699 -3.468 RESID 155 (Q): CB 25.730 25.730 28.516 -2.786 RESID 155 (Q): H 8.826 8.826 7.969 0.857 RESID 156 (A): N 122.536 122.536 122.063 0.473 RESID 156 (A): HA 4.140 4.140 4.051 0.089 RESID 156 (A): CA 52.492 52.492 55.095 -2.603 RESID 156 (A): CB 15.608 15.608 18.144 -2.536 RESID 156 (A): H 7.775 7.775 7.848 -0.073 RESID 157 (M): HA 4.010 4.010 4.082 -0.072 RESID 157 (M): C 175.902 175.902 178.524 -2.622 RESID 157 (M): CA 53.800 53.800 59.094 -5.294 RESID 157 (M): CB 29.500 29.500 32.553 -3.053 RESID 158 (E): N 121.905 121.905 120.060 1.845 RESID 158 (E): HA 3.770 3.770 3.941 -0.171 RESID 158 (E): C 176.915 176.915 179.228 -2.313 RESID 158 (E): CA 57.300 57.300 59.411 -2.111 RESID 158 (E): CB 27.505 27.505 29.264 -1.759 RESID 158 (E): H 8.304 8.304 7.990 0.314 RESID 159 (D): N 119.617 119.617 118.800 0.817 RESID 159 (D): HA 4.370 4.370 4.482 -0.112 RESID 159 (D): C 175.692 175.692 178.139 -2.447 RESID 159 (D): CA 54.955 54.955 56.728 -1.773 RESID 159 (D): CB 37.265 37.265 40.980 -3.715 RESID 159 (D): H 8.990 8.990 7.898 1.092 RESID 160 (K): N 120.615 120.615 119.492 1.123 RESID 160 (K): HA 4.290 4.290 4.144 0.146 RESID 160 (K): C 176.492 176.492 179.472 -2.980 RESID 160 (K): CA 56.371 56.371 59.105 -2.734 RESID 160 (K): CB 28.307 28.307 32.765 -4.458 RESID 160 (K): H 7.345 7.345 7.319 0.026 RESID 161 (L): N 118.928 118.928 118.838 0.090 RESID 161 (L): HA 3.840 3.840 3.932 -0.092 RESID 161 (L): C 175.923 175.923 178.252 -2.329 RESID 161 (L): CA 56.065 56.065 58.343 -2.278 RESID 161 (L): CB 38.400 38.400 41.047 -2.647 RESID 161 (L): H 8.501 8.501 8.507 -0.006 RESID 162 (N): N 117.228 117.228 117.640 -0.412 RESID 162 (N): HA 4.450 4.450 4.353 0.097 RESID 162 (N): C 176.515 176.515 177.381 -0.866 RESID 162 (N): CA 53.564 53.564 56.397 -2.833 RESID 162 (N): CB 35.476 35.476 38.302 -2.826 RESID 162 (N): H 8.978 8.978 7.988 0.990 RESID 163 (N): N 120.878 120.878 119.579 1.299 RESID 163 (N): HA 4.470 4.470 4.516 -0.046 RESID 163 (N): C 176.445 176.445 177.650 -1.205 RESID 163 (N): CA 54.419 54.419 55.978 -1.559 RESID 163 (N): CB 35.997 35.997 38.478 -2.481 RESID 163 (N): H 7.976 7.976 8.222 -0.246 RESID 164 (V): N 120.282 120.282 119.879 0.403 RESID 164 (V): HA 3.770 3.770 3.618 0.152 RESID 164 (V): C 175.625 175.625 177.317 -1.692 RESID 164 (V): CA 64.126 64.126 65.629 -1.503 RESID 164 (V): CB 29.011 29.011 31.736 -2.725 RESID 164 (V): H 8.476 8.476 7.621 0.855 RESID 165 (N): N 120.633 120.633 118.127 2.506 RESID 165 (N): HA 4.410 4.410 4.469 -0.059 RESID 165 (N): C 175.445 175.445 177.446 -2.001 RESID 165 (N): CA 53.871 53.871 56.259 -2.388 RESID 165 (N): CB 36.621 36.621 38.042 -1.421 RESID 165 (N): H 9.031 9.031 8.137 0.894 RESID 166 (K): N 122.353 122.353 119.912 2.441 RESID 166 (K): HA 4.140 4.140 4.050 0.090 RESID 166 (K): C 176.115 176.115 179.022 -2.907 RESID 166 (K): CA 57.661 57.661 58.951 -1.290 RESID 166 (K): CB 29.407 29.407 32.253 -2.846 RESID 166 (K): H 8.136 8.136 7.765 0.371 RESID 167 (K): N 118.365 118.365 117.449 0.916 RESID 167 (K): HA 4.170 4.170 4.442 -0.272 RESID 167 (K): C 174.344 174.344 179.211 -4.867 RESID 167 (K): CA 57.077 57.077 57.452 -0.375 RESID 167 (K): CB 29.278 29.278 31.839 -2.561 RESID 167 (K): H 7.486 7.486 7.557 -0.071 RESID 168 (Q): N 117.217 117.217 119.470 -2.253 RESID 168 (Q): HA 4.160 4.160 4.125 0.035 RESID 168 (Q): C 176.260 176.260 179.117 -2.857 RESID 168 (Q): CA 54.919 54.919 58.528 -3.609 RESID 168 (Q): CB 25.449 25.449 28.537 -3.088 RESID 168 (Q): H 8.440 8.440 7.933 0.507 RESID 169 (H): N 116.407 116.407 118.923 -2.516 RESID 169 (H): HA 4.030 4.030 4.308 -0.278 RESID 169 (H): C 176.684 176.684 177.691 -1.007 RESID 169 (H): CA 58.980 58.980 59.627 -0.647 RESID 169 (H): CB 25.148 25.148 29.533 -4.385 RESID 169 (H): H 8.202 8.202 7.995 0.207 RESID 170 (D): N 122.480 122.480 119.488 2.992 RESID 170 (D): HA 4.370 4.370 4.478 -0.108 RESID 170 (D): C 176.647 176.647 177.129 -0.482 RESID 170 (D): CA 54.960 54.960 56.602 -1.642 RESID 170 (D): CB 37.160 37.160 39.981 -2.821 RESID 170 (D): H 8.700 8.700 7.849 0.851 RESID 171 (A): N 122.452 122.452 121.905 0.547 RESID 171 (A): HA 4.150 4.150 4.376 -0.226 RESID 171 (A): CA 52.492 52.492 54.562 -2.070 RESID 171 (A): CB 15.608 15.608 18.772 -3.164 RESID 171 (A): H 7.770 7.770 7.678 0.092 RESID 172 (L): N 120.500 120.500 116.835 3.665 RESID 172 (L): HA 3.950 3.950 4.065 -0.115 RESID 172 (L): C 176.027 176.027 178.477 -2.450 RESID 172 (L): CA 55.152 55.152 56.842 -1.690 RESID 172 (L): CB 39.800 39.800 41.590 -1.790 RESID 172 (L): H 8.000 8.000 7.528 0.472 RESID 173 (K): N 119.755 119.755 118.273 1.482 RESID 173 (K): HA 4.000 4.000 4.188 -0.188 RESID 173 (K): C 176.120 176.120 177.971 -1.851 RESID 173 (K): CA 56.522 56.522 57.823 -1.301 RESID 173 (K): CB 29.453 29.453 31.897 -2.444 RESID 173 (K): H 7.858 7.858 7.515 0.343 RESID 174 (N): N 116.584 116.584 118.090 -1.506 RESID 174 (N): HA 4.520 4.520 4.773 -0.253 RESID 174 (N): C 177.958 177.958 176.746 1.212 RESID 174 (N): CA 52.513 52.513 55.722 -3.209 RESID 174 (N): CB 36.029 36.029 38.578 -2.550 RESID 174 (N): H 7.715 7.715 7.730 -0.015 RESID 175 (L): N 120.378 120.378 117.724 2.654 RESID 175 (L): HA 4.120 4.120 4.325 -0.205 RESID 175 (L): C 175.981 175.981 177.866 -1.885 RESID 175 (L): CA 54.834 54.834 56.142 -1.308 RESID 175 (L): CB 39.540 39.540 41.260 -1.720 RESID 175 (L): H 7.614 7.614 7.333 0.281 RESID 176 (K): N 119.162 119.162 119.707 -0.545 RESID 176 (K): HA 4.140 4.140 4.160 -0.020 RESID 176 (K): C 176.663 176.663 177.994 -1.331 RESID 176 (K): CA 54.905 54.905 58.573 -3.668 RESID 176 (K): CB 29.677 29.677 32.336 -2.659 RESID 176 (K): H 7.878 7.878 7.420 0.458 RESID 177 (E): N 119.896 119.896 117.441 2.455 RESID 177 (E): HA 4.160 4.160 4.086 0.074 RESID 177 (E): C 177.300 177.300 177.923 -0.623 RESID 177 (E): CA 54.890 54.890 58.610 -3.720 RESID 177 (E): CB 27.078 27.078 29.399 -2.321 RESID 177 (E): H 8.007 8.007 7.802 0.205 RESID 178 (K): N 120.878 120.878 118.263 2.615 RESID 178 (K): HA 4.200 4.200 4.124 0.076 RESID 178 (K): C 177.747 177.747 177.185 0.562 RESID 178 (K): CA 54.419 54.419 57.416 -2.997 RESID 178 (K): CB 30.018 30.018 32.542 -2.524 RESID 178 (K): H 7.979 7.979 7.639 0.340 RESID 179 (A): N 123.591 123.591 122.163 1.428 RESID 179 (A): HA 4.250 4.250 4.355 -0.105 RESID 179 (A): C 176.648 176.648 177.043 -0.395 RESID 179 (A): CA 50.134 50.134 52.060 -1.927 RESID 179 (A): CB 16.246 16.246 19.799 -3.553 RESID 179 (A): H 7.959 7.959 7.472 0.487 RESID 180 (K): N 120.035 120.035 123.106 -3.071 RESID 180 (K): HA 4.290 4.290 4.097 0.193 RESID 180 (K): C 177.694 177.694 177.035 0.659 RESID 180 (K): CA 54.084 54.084 57.285 -3.201 RESID 180 (K): CB 30.204 30.204 32.645 -2.441 RESID 180 (K): H 8.053 8.053 8.570 -0.517 RESID 181 (T): N 114.465 114.465 108.195 6.270 RESID 181 (T): HA 4.290 4.290 4.079 0.211 RESID 181 (T): C 180.484 180.484 173.764 6.720 RESID 181 (T): CA 59.000 59.000 62.813 -3.813 RESID 181 (T): CB 67.134 67.134 67.726 -0.592 RESID 181 (T): H 7.963 7.963 7.999 -0.036 RESID 182 (A): N 126.390 126.390 122.053 4.337 RESID 182 (A): HA 4.380 4.380 4.157 0.223 RESID 182 (A): C 176.914 176.914 178.309 -1.395 RESID 182 (A): CA 49.928 49.928 53.313 -3.385 RESID 182 (A): CB 16.704 16.704 18.759 -2.055 RESID 182 (A): H 8.214 8.214 7.902 0.312 RESID 183 (T): N 113.501 113.501 109.754 3.747 RESID 183 (T): HA 4.410 4.410 4.327 0.083 RESID 183 (T): C 179.980 179.980 174.684 5.296 RESID 183 (T): CA 58.977 58.977 61.629 -2.652 RESID 183 (T): CB 67.096 67.096 69.522 -2.426 RESID 183 (T): H 8.130 8.130 7.427 0.703 RESID 184 (T): N 116.540 116.540 116.778 -0.238 RESID 184 (T): HA 4.430 4.430 4.304 0.126 RESID 184 (T): C 180.724 180.724 174.553 6.171 RESID 184 (T): CA 58.970 58.970 62.815 -3.845 RESID 184 (T): CB 67.166 67.166 69.290 -2.124 RESID 184 (T): H 8.135 8.135 8.340 -0.205 N HA C CA CB H RESID 24 (T): -3.873 0.232 4.512 -4.440 -0.057 0.470 RESID 25 (G): -1.644 ----- 4.713 -1.233 ----- 0.016 RESID 26 (E): 6.013 -0.401 -1.155 -0.912 -3.018 0.773 RESID 27 (T): 2.546 -0.618 3.863 0.025 -2.150 -0.055 RESID 28 (K): 0.636 -0.595 0.700 -0.720 -2.302 -1.558 RESID 29 (I): -1.934 -0.287 -2.779 0.342 -2.530 0.067 RESID 30 (R): 4.162 -0.182 -1.767 -1.025 -0.425 0.667 RESID 31 (L): -5.808 0.244 -1.068 -4.471 -2.180 0.317 RESID 32 (E): ----- ----- 2.071 -4.512 -2.458 ----- RESID 33 (S): 7.770 -0.169 ----- -1.922 -4.035 0.516 RESID 34 (S): 2.455 ----- ----- -3.605 -2.961 -0.088 RESID 35 (A): ----- -0.678 -4.127 -2.577 -2.598 ----- RESID 36 (Q): 1.735 -0.431 -1.027 -2.667 -3.527 -0.488 RESID 37 (E): -2.217 0.038 -4.000 -2.188 -2.873 -0.302 RESID 38 (I): 3.599 -0.751 0.279 -1.166 -2.257 -0.429 RESID 39 (K): -1.272 -0.405 -3.146 -1.516 -2.426 -0.737 RESID 40 (D): 0.154 -0.215 -2.538 -1.968 -3.242 1.381 RESID 41 (E): 2.797 ----- ----- -3.322 -2.503 0.779 RESID 42 (I): ----- -0.147 0.207 -1.776 -3.633 0.389 RESID 43 (N): 1.367 -0.153 2.041 -4.119 -2.401 -0.009 RESID 44 (K): 1.527 0.016 -0.095 -1.763 -2.113 0.621 RESID 45 (I): 5.725 0.035 -1.321 -1.164 -2.094 -0.122 RESID 46 (K): -0.797 -0.282 -3.666 -1.249 -1.994 0.673 RESID 47 (A): 0.002 0.038 -5.976 -2.220 -2.844 0.311 RESID 48 (N): 3.383 0.124 -0.152 -2.367 -2.878 0.361 RESID 49 (A): 1.850 0.001 -2.768 -1.311 -3.851 1.888 RESID 50 (K): 1.970 0.387 -3.829 -1.628 -2.470 0.095 RESID 51 (K): 3.876 -0.253 -2.146 -0.201 -2.340 0.214 RESID 52 (E): -1.850 -0.017 -0.026 -3.845 -2.619 0.349 RESID 53 (G): 0.608 ----- 5.473 -2.637 ----- -0.206 RESID 54 (V): -1.057 0.180 4.228 -3.912 -1.309 0.259 RESID 55 (K): 0.707 0.454 -0.820 -2.801 -2.059 0.351 RESID 56 (F): 2.399 -0.026 -0.976 -1.929 -1.955 1.245 RESID 57 (E): -1.704 0.016 -0.247 -2.685 -2.383 0.503 RESID 58 (A): 0.008 -0.199 -3.398 -1.487 -2.220 0.384 RESID 59 (F): -4.049 -0.359 2.282 -2.406 -3.386 -1.033 RESID 60 (T): -4.538 -0.045 3.955 -5.011 -2.766 -0.361 RESID 61 (N): 0.019 0.269 1.654 -5.087 -2.424 -0.629 RESID 62 (T): -2.361 0.431 3.691 -7.356 -1.966 -0.579 RESID 63 (Q): 2.284 0.450 0.451 -5.348 -1.832 0.620 RESID 64 (T): -0.226 0.031 2.535 -5.645 -1.913 0.442 RESID 65 (G): 1.255 ----- 4.991 -3.435 ----- -0.186 RESID 66 (S): -2.261 0.305 3.795 -5.337 -1.252 -0.202 RESID 67 (K): 1.186 0.285 0.230 -5.149 -1.970 0.903 RESID 68 (I): 3.197 -0.014 0.633 -1.803 -1.776 -0.037 RESID 69 (S): 2.763 0.075 5.838 -4.042 -2.562 0.237 RESID 70 (E): 5.620 0.367 ----- -3.662 -0.716 -0.103 RESID 71 (K): 4.461 ----- ----- ----- ----- 0.390 RESID 72 (P): ----- -0.364 -1.059 -1.198 -1.061 ----- RESID 73 (E): -3.336 -0.309 -0.842 -1.585 -2.958 -0.084 RESID 74 (F): -2.349 -0.277 0.486 -1.968 -2.090 -0.628 RESID 75 (I): -0.073 0.116 -0.293 -2.966 -1.933 -0.532 RESID 76 (L): -1.243 0.273 -2.932 -2.214 -1.377 0.123 RESID 77 (K): -4.725 0.288 -0.819 -4.818 -1.952 0.162 RESID 78 (A): 3.281 0.086 -2.621 -2.933 -2.701 0.486 RESID 79 (K): -1.679 0.225 ----- -8.818 3.516 0.854 RESID 80 (I): 0.529 -0.001 -0.955 -1.744 -1.363 0.013 RESID 81 (K): 1.435 0.115 -3.233 -2.789 -2.842 -0.100 RESID 82 (A): -1.842 -0.267 -3.894 -2.010 -2.853 -0.230 RESID 83 (I): -1.587 -0.191 ----- 0.022 -1.407 0.181 RESID 84 (Q): 1.104 -0.041 -4.401 -1.894 -3.248 -0.116 RESID 85 (V): -1.740 0.013 -2.332 -2.090 -2.615 0.296 RESID 86 (A): 2.988 0.115 -4.214 -2.998 -1.583 -0.149 RESID 87 (E): -0.197 -0.008 -2.664 -2.395 -3.781 1.241 RESID 88 (R): 0.547 -0.280 -2.700 1.115 -2.459 -1.222 RESID 89 (F): -0.382 0.120 1.862 -3.705 -2.957 -1.052 RESID 90 (V): 5.793 -0.838 1.957 -0.978 -2.990 0.429 RESID 91 (K): -1.366 -0.270 -1.989 -1.951 -2.384 0.343 RESID 92 (A): -0.316 -0.452 -4.093 -1.419 -3.708 0.092 RESID 93 (I): 2.125 -0.334 -0.261 -3.972 -5.864 0.255 RESID 94 (K): -2.346 -0.364 ----- -1.038 -2.605 0.253 RESID 95 (E): -0.766 -0.244 -4.609 -2.177 -1.433 0.583 RESID 96 (E): -1.426 0.048 -1.605 -3.089 -3.434 0.562 RESID 97 (A): 2.271 -0.239 -3.096 -0.658 -3.918 1.373 RESID 98 (E): -3.275 -0.172 -3.967 -2.651 -3.123 0.094 RESID 99 (K): 3.163 -0.239 -1.404 -0.899 -2.583 -0.132 RESID 100 (L): -1.955 0.118 -0.208 -2.064 -2.468 0.334 RESID 101 (K): 1.653 -0.034 0.242 0.113 -0.504 0.003 RESID 102 (K): -0.831 0.393 0.792 -2.429 -0.824 -0.202 RESID 103 (S): -1.868 -0.026 4.721 -1.023 0.000 -0.221 RESID 104 (G): 3.041 ----- 7.649 -1.866 ----- 1.064 RESID 105 (S): -0.267 0.602 4.774 -5.117 -1.143 -0.305 RESID 106 (S): -0.810 0.162 1.604 -1.912 -2.715 -0.089 RESID 107 (G): -1.096 ----- 2.667 -2.837 ----- 0.757 RESID 108 (A): -0.072 -0.172 -2.390 -3.151 -3.001 -0.561 RESID 109 (F): -2.985 0.286 -0.834 -2.522 -4.278 -0.900 RESID 110 (S): -0.700 0.298 1.738 -2.374 -2.872 0.222 RESID 111 (A): -3.038 0.262 -6.307 -2.313 -2.768 -0.078 RESID 112 (M): 1.139 -0.100 ----- -0.981 -2.864 -0.028 RESID 113 (Y): ----- 0.267 ----- -0.863 -2.178 ----- RESID 114 (D): -0.138 0.021 ----- -2.392 -2.919 0.130 RESID 115 (L): 0.263 0.207 -2.316 -2.141 -1.518 0.357 RESID 116 (M): 3.358 -0.108 ----- 0.604 0.104 -0.189 RESID 117 (I): 4.946 -0.191 -1.600 -3.557 -5.754 1.099 RESID 118 (D): 1.054 -0.080 -2.707 -1.624 -1.854 0.380 RESID 119 (V): -8.235 -0.344 1.442 -2.732 -3.954 -0.460 RESID 120 (S): 2.276 -0.300 3.615 -0.441 -1.693 0.115 RESID 121 (K): -2.300 -0.164 ----- -1.918 -4.290 -0.529 RESID 122 (P): ----- 0.180 -1.990 -2.680 -4.013 ----- RESID 123 (L): -5.820 -0.067 -2.186 -3.015 -4.045 -1.213 RESID 124 (E): 0.347 0.238 -5.278 -1.900 -1.721 0.053 RESID 125 (E): 1.124 -0.049 -0.016 -1.866 -2.659 -0.477 RESID 126 (I): -9.851 -0.091 5.674 -3.252 -3.574 -1.017 RESID 127 (G): -5.681 ----- 4.622 -2.746 ----- -0.506 RESID 128 (I): 3.634 -0.042 4.050 -3.448 -8.707 0.187 RESID 129 (Q): 2.627 -0.029 2.013 -2.062 -0.969 -1.078 RESID 130 (K): -3.206 -0.023 -1.107 -3.691 -5.449 2.074 RESID 131 (M): 2.464 0.181 -0.921 -2.495 -2.635 -0.483 RESID 132 (T): 5.020 -0.151 0.353 0.365 -3.748 2.057 RESID 133 (G): -1.710 ----- 2.769 -2.830 ----- 0.141 RESID 134 (T): 1.474 ----- 1.793 -0.076 -2.261 0.622 RESID 135 (V): 0.042 -0.221 0.779 -1.366 -2.086 -0.982 RESID 136 (K): 2.355 0.129 -3.583 -1.334 -1.790 0.912 RESID 137 (E): -1.408 -0.186 -4.105 -1.858 -3.784 0.672 RESID 138 (A): 0.097 0.091 -4.127 -2.497 -2.563 -0.028 RESID 139 (A): 1.805 -0.220 -2.379 -2.656 -2.456 0.005 RESID 140 (Q): -2.128 -0.225 -0.235 -3.247 -3.154 -0.669 RESID 141 (K): -0.016 -0.224 0.146 -1.721 -3.032 -0.655 RESID 142 (T): -4.408 -0.203 ----- -6.565 -0.537 0.095 RESID 143 (P): ----- 0.238 -0.301 -2.983 -1.771 ----- RESID 144 (A): 2.275 0.036 2.288 -2.551 -2.470 0.204 RESID 145 (T): -5.126 0.453 6.159 -4.830 -1.558 -0.227 RESID 146 (T): -5.527 -0.135 7.959 -5.014 -1.167 0.118 RESID 147 (A): -1.139 -0.738 -2.968 -2.919 -2.516 -0.697 RESID 148 (D): -5.815 -0.116 -2.895 -3.220 -2.804 -0.510 RESID 149 (G): 3.916 ----- 4.382 -2.454 ----- -0.542 RESID 150 (I): -1.527 -0.133 -0.392 -4.198 -6.146 -0.411 RESID 151 (I): -1.087 -0.292 0.078 -1.244 -2.228 0.541 RESID 152 (A): 0.174 0.046 -5.993 -2.513 -2.726 0.160 RESID 153 (I): 5.178 -0.151 -0.562 -1.510 -0.871 1.013 RESID 154 (A): 0.345 -0.109 -4.582 -2.112 -3.109 1.456 RESID 155 (Q): -0.302 -0.331 -1.086 -3.468 -2.786 0.857 RESID 156 (A): 0.473 0.089 ----- -2.603 -2.536 -0.073 RESID 157 (M): ----- -0.072 -2.622 -5.294 -3.053 ----- RESID 158 (E): 1.845 -0.171 -2.313 -2.111 -1.759 0.314 RESID 159 (D): 0.817 -0.112 -2.447 -1.773 -3.715 1.092 RESID 160 (K): 1.123 0.146 -2.980 -2.734 -4.458 0.026 RESID 161 (L): 0.090 -0.092 -2.329 -2.278 -2.647 -0.006 RESID 162 (N): -0.412 0.097 -0.866 -2.833 -2.826 0.990 RESID 163 (N): 1.299 -0.046 -1.205 -1.559 -2.481 -0.246 RESID 164 (V): 0.403 0.152 -1.692 -1.503 -2.725 0.855 RESID 165 (N): 2.506 -0.059 -2.001 -2.388 -1.421 0.894 RESID 166 (K): 2.441 0.090 -2.907 -1.290 -2.846 0.371 RESID 167 (K): 0.916 -0.272 -4.867 -0.375 -2.561 -0.071 RESID 168 (Q): -2.253 0.035 -2.857 -3.609 -3.088 0.507 RESID 169 (H): -2.516 -0.278 -1.007 -0.647 -4.385 0.207 RESID 170 (D): 2.992 -0.108 -0.482 -1.642 -2.821 0.851 RESID 171 (A): 0.547 -0.226 ----- -2.070 -3.164 0.092 RESID 172 (L): 3.665 -0.115 -2.450 -1.690 -1.790 0.472 RESID 173 (K): 1.482 -0.188 -1.851 -1.301 -2.444 0.343 RESID 174 (N): -1.506 -0.253 1.212 -3.209 -2.550 -0.015 RESID 175 (L): 2.654 -0.205 -1.885 -1.308 -1.720 0.281 RESID 176 (K): -0.545 -0.020 -1.331 -3.668 -2.659 0.458 RESID 177 (E): 2.455 0.074 -0.623 -3.720 -2.321 0.205 RESID 178 (K): 2.615 0.076 0.562 -2.997 -2.524 0.340 RESID 179 (A): 1.428 -0.105 -0.395 -1.927 -3.553 0.487 RESID 180 (K): -3.071 0.193 0.659 -3.201 -2.441 -0.517 RESID 181 (T): 6.270 0.211 6.720 -3.813 -0.592 -0.036 RESID 182 (A): 4.337 0.223 -1.395 -3.385 -2.055 0.312 RESID 183 (T): 3.747 0.083 5.296 -2.652 -2.426 0.703 RESID 184 (T): -0.238 0.126 6.171 -3.845 -2.124 -0.205 DATA CS_STAT_INFO N RMS: 2.917 ppm Count: 154 Average Difference: -0.242 +/- 2.917 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 165 Average Difference: 0.037 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 3.047 ppm Count: 146 Average Difference: 0.314 +/- 3.042 ppm DATA CS_STAT_INFO CA RMS: 2.896 ppm Count: 161 Average Difference: 2.489 +/- 1.485 ppm DATA CS_STAT_INFO CB RMS: 2.815 ppm Count: 153 Average Difference: 2.522 +/- 1.254 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 155 Average Difference: -0.148 +/- 0.617 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 23 (L): N 121.401 121.401 122.482 -1.081 RESID 23 (L): HA 4.450 4.450 4.357 0.093 RESID 23 (L): C 178.301 178.301 176.412 1.889 RESID 23 (L): CA 51.907 51.907 54.334 -2.427 RESID 23 (L): CB 40.685 40.685 42.748 -2.062 RESID 23 (L): H 8.862 8.862 8.214 0.648 RESID 24 (T): N 112.555 112.555 117.002 -4.447 RESID 24 (T): HA 4.630 4.630 4.316 0.314 RESID 24 (T): C 179.427 179.427 174.601 4.826 RESID 24 (T): CA 57.666 57.666 62.291 -4.625 RESID 24 (T): CB 69.910 69.910 69.393 0.517 RESID 24 (T): H 8.662 8.662 8.264 0.398 RESID 25 (G): N 108.584 108.584 112.084 -3.500 RESID 25 (G): C 179.516 179.516 174.060 5.456 RESID 25 (G): CA 43.900 43.900 44.857 -0.957 RESID 25 (G): H 8.537 8.537 8.323 0.214 RESID 26 (E): N 124.433 124.433 122.974 1.459 RESID 26 (E): HA 3.980 3.980 4.244 -0.264 RESID 26 (E): C 176.555 176.555 177.457 -0.902 RESID 26 (E): CA 56.430 56.430 57.625 -1.195 RESID 26 (E): CB 26.200 26.200 29.731 -3.531 RESID 26 (E): H 8.893 8.893 8.688 0.205 RESID 27 (T): N 117.620 117.620 115.652 1.968 RESID 27 (T): HA 3.690 3.690 4.154 -0.464 RESID 27 (T): C 179.362 179.362 175.576 3.786 RESID 27 (T): CA 64.603 64.603 63.821 0.782 RESID 27 (T): CB 66.507 66.507 68.728 -2.221 RESID 27 (T): H 7.981 7.981 7.962 0.019 RESID 28 (K): N 120.081 120.081 119.329 0.752 RESID 28 (K): HA 3.580 3.580 4.155 -0.575 RESID 28 (K): C 177.885 177.885 177.226 0.659 RESID 28 (K): CA 57.601 57.601 57.986 -0.385 RESID 28 (K): CB 29.957 29.957 32.142 -2.185 RESID 28 (K): H 6.871 6.871 8.041 -1.170 RESID 29 (I): N 116.356 116.356 117.903 -1.547 RESID 29 (I): HA 3.780 3.780 4.095 -0.315 RESID 29 (I): C 175.116 175.116 176.672 -1.556 RESID 29 (I): CA 61.465 61.465 61.229 0.236 RESID 29 (I): CB 35.500 35.500 37.881 -2.381 RESID 29 (I): H 7.263 7.263 7.315 -0.052 RESID 30 (R): N 120.569 120.569 118.296 2.273 RESID 30 (R): HA 4.020 4.020 3.995 0.025 RESID 30 (R): C 174.544 174.544 175.175 -0.631 RESID 30 (R): CA 57.609 57.609 56.789 0.820 RESID 30 (R): CB 27.900 27.900 28.078 -0.178 RESID 30 (R): H 8.575 8.575 7.983 0.592 RESID 31 (L): N 115.286 115.286 120.881 -5.595 RESID 31 (L): HA 4.300 4.300 4.503 -0.203 RESID 31 (L): C 177.233 177.233 176.860 0.373 RESID 31 (L): CA 52.777 52.777 56.272 -3.495 RESID 31 (L): CB 39.799 39.799 42.939 -3.140 RESID 31 (L): H 8.216 8.216 8.135 0.081 RESID 32 (E): C 178.077 178.077 175.375 2.702 RESID 32 (E): CA 53.900 53.900 55.642 -1.742 RESID 32 (E): CB 27.300 27.300 29.430 -2.130 RESID 33 (S): N 116.557 116.557 114.818 1.739 RESID 33 (S): HA 4.400 4.400 4.270 0.130 RESID 33 (S): CA 55.811 55.811 59.381 -3.570 RESID 33 (S): CB 61.214 61.214 63.549 -2.335 RESID 33 (S): H 8.248 8.248 7.867 0.381 RESID 34 (S): N 118.100 118.100 122.327 -4.227 RESID 34 (S): CA 56.100 56.100 59.490 -3.390 RESID 34 (S): CB 61.200 61.200 62.596 -1.396 RESID 34 (S): H 8.310 8.310 8.413 -0.103 RESID 35 (A): HA 3.530 3.530 4.082 -0.552 RESID 35 (A): C 175.310 175.310 179.275 -3.965 RESID 35 (A): CA 52.418 52.418 54.480 -2.062 RESID 35 (A): CB 15.710 15.710 18.580 -2.870 RESID 36 (Q): N 118.274 118.274 116.897 1.377 RESID 36 (Q): HA 3.670 3.670 4.058 -0.388 RESID 36 (Q): C 177.033 177.033 177.523 -0.490 RESID 36 (Q): CA 55.286 55.286 58.158 -2.872 RESID 36 (Q): CB 24.995 24.995 28.505 -3.510 RESID 36 (Q): H 8.008 8.008 8.475 -0.467 RESID 37 (E): N 118.330 118.330 121.417 -3.087 RESID 37 (E): HA 4.110 4.110 4.174 -0.064 RESID 37 (E): C 174.792 174.792 178.587 -3.795 RESID 37 (E): CA 57.310 57.310 58.533 -1.224 RESID 37 (E): CB 26.750 26.750 29.209 -2.459 RESID 37 (E): H 7.950 7.950 7.438 0.512 RESID 38 (I): N 117.793 117.793 120.187 -2.394 RESID 38 (I): HA 3.520 3.520 3.837 -0.317 RESID 38 (I): C 177.814 177.814 176.925 0.889 RESID 38 (I): CA 62.950 62.950 64.092 -1.142 RESID 38 (I): CB 35.431 35.431 37.601 -2.170 RESID 38 (I): H 7.183 7.183 7.418 -0.235 RESID 39 (K): N 118.913 118.913 119.923 -1.010 RESID 39 (K): HA 3.690 3.690 3.944 -0.254 RESID 39 (K): C 175.474 175.474 178.346 -2.872 RESID 39 (K): CA 57.840 57.840 60.070 -2.230 RESID 39 (K): CB 29.360 29.360 31.994 -2.634 RESID 39 (K): H 6.984 6.984 7.496 -0.512 RESID 40 (D): N 119.237 119.237 118.430 0.807 RESID 40 (D): HA 4.360 4.360 4.512 -0.152 RESID 40 (D): C 175.490 175.490 177.958 -2.468 RESID 40 (D): CA 54.637 54.637 56.443 -1.806 RESID 40 (D): CB 37.301 37.301 40.398 -3.098 RESID 40 (D): H 9.078 9.078 8.065 1.013 RESID 41 (E): N 122.263 122.263 119.116 3.147 RESID 41 (E): CA 55.929 55.929 58.884 -2.955 RESID 41 (E): CB 27.454 27.454 30.029 -2.575 RESID 41 (E): H 8.152 8.152 7.552 0.600 RESID 42 (I): HA 3.640 3.640 3.765 -0.125 RESID 42 (I): C 177.699 177.699 177.403 0.296 RESID 42 (I): CA 62.800 62.800 64.741 -1.941 RESID 42 (I): CB 33.800 33.800 37.481 -3.681 RESID 42 (I): H 8.330 8.330 7.883 0.447 RESID 43 (N): N 119.200 119.200 117.980 1.220 RESID 43 (N): HA 4.150 4.150 4.344 -0.194 RESID 43 (N): C 178.830 178.830 176.498 2.332 RESID 43 (N): CA 51.800 51.800 55.214 -3.414 RESID 43 (N): CB 35.800 35.800 38.190 -2.390 RESID 43 (N): H 8.080 8.080 7.957 0.123 RESID 44 (K): N 121.577 121.577 120.707 0.870 RESID 44 (K): HA 4.050 4.050 3.940 0.110 RESID 44 (K): C 178.187 178.187 178.341 -0.154 RESID 44 (K): CA 57.300 57.300 59.672 -2.372 RESID 44 (K): CB 30.152 30.152 32.358 -2.207 RESID 44 (K): H 7.958 7.958 7.442 0.516 RESID 45 (I): N 121.849 121.849 114.038 7.811 RESID 45 (I): HA 3.790 3.790 3.834 -0.044 RESID 45 (I): C 176.264 176.264 177.620 -1.356 RESID 45 (I): CA 63.600 63.600 64.386 -0.786 RESID 45 (I): CB 35.405 35.405 37.494 -2.089 RESID 45 (I): H 8.296 8.296 7.842 0.454 RESID 46 (K): N 119.213 119.213 120.604 -1.391 RESID 46 (K): HA 3.700 3.700 3.924 -0.224 RESID 46 (K): C 175.165 175.165 178.239 -3.074 RESID 46 (K): CA 58.100 58.100 59.464 -1.364 RESID 46 (K): CB 29.909 29.909 32.193 -2.284 RESID 46 (K): H 8.277 8.277 7.667 0.610 RESID 47 (A): N 122.073 122.073 120.583 1.490 RESID 47 (A): HA 4.140 4.140 4.014 0.126 RESID 47 (A): C 173.625 173.625 180.060 -6.435 RESID 47 (A): CA 52.459 52.459 54.689 -2.230 RESID 47 (A): CB 15.381 15.381 18.156 -2.775 RESID 47 (A): H 7.736 7.736 7.499 0.237 RESID 48 (N): N 120.090 120.090 117.569 2.521 RESID 48 (N): HA 4.550 4.550 4.300 0.250 RESID 48 (N): C 177.199 177.199 177.328 -0.129 RESID 48 (N): CA 53.000 53.000 55.846 -2.846 RESID 48 (N): CB 35.100 35.100 38.376 -3.276 RESID 48 (N): H 8.828 8.828 8.408 0.420 RESID 49 (A): N 124.166 124.166 122.079 2.087 RESID 49 (A): HA 3.720 3.720 4.083 -0.363 RESID 49 (A): C 175.762 175.762 178.959 -3.197 RESID 49 (A): CA 53.178 53.178 54.453 -1.275 RESID 49 (A): CB 14.275 14.275 18.333 -4.058 RESID 49 (A): H 9.345 9.345 7.558 1.787 RESID 50 (K): N 117.253 117.253 116.970 0.283 RESID 50 (K): HA 4.110 4.110 3.287 0.823 RESID 50 (K): C 174.277 174.277 178.870 -4.593 RESID 50 (K): CA 56.616 56.616 58.263 -1.647 RESID 50 (K): CB 29.478 29.478 31.931 -2.453 RESID 50 (K): H 7.442 7.442 7.685 -0.243 RESID 51 (K): N 120.250 120.250 118.380 1.870 RESID 51 (K): HA 4.020 4.020 4.130 -0.110 RESID 51 (K): C 176.318 176.318 177.939 -1.621 RESID 51 (K): CA 56.515 56.515 58.346 -1.831 RESID 51 (K): CB 29.650 29.650 32.103 -2.454 RESID 51 (K): H 7.511 7.511 7.528 -0.017 RESID 52 (E): N 115.902 115.902 117.216 -1.314 RESID 52 (E): HA 4.130 4.130 4.152 -0.022 RESID 52 (E): C 178.267 178.267 178.067 0.200 RESID 52 (E): CA 53.549 53.549 56.939 -3.390 RESID 52 (E): CB 26.856 26.856 29.203 -2.347 RESID 52 (E): H 7.833 7.833 7.396 0.437 RESID 53 (G): N 108.227 108.227 108.196 0.031 RESID 53 (G): C 180.364 180.364 174.650 5.714 RESID 53 (G): CA 43.550 43.550 46.165 -2.615 RESID 53 (G): H 7.654 7.654 7.885 -0.231 RESID 54 (V): N 121.579 121.579 121.764 -0.185 RESID 54 (V): HA 4.010 4.010 3.807 0.203 RESID 54 (V): C 179.352 179.352 175.234 4.118 RESID 54 (V): CA 58.692 58.692 62.517 -3.825 RESID 54 (V): CB 31.200 31.200 32.500 -1.300 RESID 54 (V): H 8.075 8.075 7.731 0.344 RESID 55 (K): N 127.601 127.601 126.757 0.844 RESID 55 (K): HA 4.230 4.230 3.685 0.545 RESID 55 (K): C 176.994 176.994 176.865 0.129 RESID 55 (K): CA 53.706 53.706 56.511 -2.805 RESID 55 (K): CB 29.652 29.652 31.053 -1.401 RESID 55 (K): H 8.608 8.608 8.179 0.429 RESID 56 (F): N 126.038 126.038 122.293 3.745 RESID 56 (F): HA 4.300 4.300 4.248 0.052 RESID 56 (F): C 176.657 176.657 177.918 -1.261 RESID 56 (F): CA 58.862 58.862 60.922 -2.060 RESID 56 (F): CB 35.934 35.934 37.961 -2.027 RESID 56 (F): H 8.780 8.780 6.849 1.931 RESID 57 (E): N 118.728 118.728 120.531 -1.803 RESID 57 (E): HA 4.100 4.100 4.033 0.067 RESID 57 (E): C 177.818 177.818 178.300 -0.482 RESID 57 (E): CA 56.336 56.336 59.128 -2.792 RESID 57 (E): CB 26.057 26.057 28.341 -2.284 RESID 57 (E): H 9.282 9.282 8.846 0.436 RESID 58 (A): N 121.615 121.615 122.008 -0.393 RESID 58 (A): HA 4.100 4.100 4.178 -0.078 RESID 58 (A): C 175.348 175.348 179.099 -3.751 RESID 58 (A): CA 51.500 51.500 54.100 -2.600 RESID 58 (A): CB 16.003 16.003 17.954 -1.951 RESID 58 (A): H 8.049 8.049 7.540 0.509 RESID 59 (F): N 115.057 115.057 117.266 -2.209 RESID 59 (F): HA 3.840 3.840 4.213 -0.373 RESID 59 (F): C 178.421 178.421 176.382 2.039 RESID 59 (F): CA 58.900 58.900 61.115 -2.215 RESID 59 (F): CB 35.837 35.837 39.048 -3.211 RESID 59 (F): H 7.967 7.967 8.606 -0.639 RESID 60 (T): N 107.477 107.477 111.939 -4.462 RESID 60 (T): HA 4.290 4.290 4.345 -0.055 RESID 60 (T): C 180.143 180.143 176.328 3.815 RESID 60 (T): CA 58.951 58.951 64.922 -5.971 RESID 60 (T): CB 66.966 66.966 69.449 -2.483 RESID 60 (T): H 7.296 7.296 7.655 -0.359 RESID 61 (N): N 120.734 120.734 118.872 1.862 RESID 61 (N): HA 4.740 4.740 4.743 -0.003 RESID 61 (N): C 179.104 179.104 176.766 2.338 RESID 61 (N): CA 50.836 50.836 54.686 -3.850 RESID 61 (N): CB 36.204 36.204 38.284 -2.080 RESID 61 (N): H 7.689 7.689 8.225 -0.536 RESID 62 (T): N 115.239 115.239 117.833 -2.594 RESID 62 (T): HA 4.260 4.260 3.997 0.263 RESID 62 (T): C 179.728 179.728 175.466 4.262 RESID 62 (T): CA 59.822 59.822 66.199 -6.377 RESID 62 (T): CB 66.657 66.657 68.517 -1.860 RESID 62 (T): H 8.231 8.231 8.808 -0.577 RESID 63 (Q): N 122.551 122.551 120.096 2.455 RESID 63 (Q): HA 4.370 4.370 3.846 0.524 RESID 63 (Q): C 178.467 178.467 177.972 0.495 RESID 63 (Q): CA 53.584 53.584 58.956 -5.372 RESID 63 (Q): CB 26.500 26.500 28.240 -1.740 RESID 63 (Q): H 8.358 8.358 7.541 0.817 RESID 64 (T): N 114.977 114.977 114.338 0.639 RESID 64 (T): HA 4.200 4.200 4.135 0.065 RESID 64 (T): C 179.482 179.482 176.866 2.616 RESID 64 (T): CA 59.945 59.945 64.903 -4.958 RESID 64 (T): CB 67.000 67.000 68.794 -1.794 RESID 64 (T): H 8.131 8.131 7.468 0.663 RESID 65 (G): N 111.511 111.511 109.937 1.574 RESID 65 (G): C 180.440 180.440 175.649 4.791 RESID 65 (G): CA 43.091 43.091 46.811 -3.720 RESID 65 (G): H 8.436 8.436 7.667 0.769 RESID 66 (S): N 115.487 115.487 118.355 -2.868 RESID 66 (S): HA 4.380 4.380 3.958 0.422 RESID 66 (S): C 180.102 180.102 176.532 3.570 RESID 66 (S): CA 56.000 56.000 61.838 -5.838 RESID 66 (S): CB 61.229 61.229 62.833 -1.604 RESID 66 (S): H 8.091 8.091 8.387 -0.296 RESID 67 (K): N 122.631 122.631 120.462 2.169 RESID 67 (K): HA 4.310 4.310 4.059 0.251 RESID 67 (K): C 177.846 177.846 178.289 -0.443 RESID 67 (K): CA 53.702 53.702 58.953 -5.251 RESID 67 (K): CB 30.097 30.097 32.447 -2.350 RESID 67 (K): H 8.202 8.202 7.694 0.508 RESID 68 (I): N 121.396 121.396 116.913 4.483 RESID 68 (I): HA 4.080 4.080 4.109 -0.029 RESID 68 (I): C 178.368 178.368 177.606 0.762 RESID 68 (I): CA 59.100 59.100 60.910 -1.810 RESID 68 (I): CB 35.828 35.828 36.962 -1.134 RESID 68 (I): H 8.052 8.052 7.643 0.409 RESID 69 (S): N 118.084 118.084 116.537 1.547 RESID 69 (S): HA 4.380 4.380 4.216 0.164 RESID 69 (S): C 180.397 180.397 175.137 5.260 RESID 69 (S): CA 56.001 56.001 60.784 -4.783 RESID 69 (S): CB 61.393 61.393 63.760 -2.367 RESID 69 (S): H 8.096 8.096 8.132 -0.036 RESID 70 (E): N 122.218 122.218 113.502 8.716 RESID 70 (E): HA 4.310 4.310 3.974 0.336 RESID 70 (E): CA 53.890 53.890 57.986 -4.096 RESID 70 (E): CB 27.454 27.454 28.799 -1.345 RESID 70 (E): H 8.228 8.228 8.053 0.175 RESID 71 (K): N 117.950 117.950 112.321 5.629 RESID 71 (K): H 8.230 8.230 7.198 1.032 RESID 72 (P): HA 4.160 4.160 4.555 -0.395 RESID 72 (P): C 175.983 175.983 177.929 -1.946 RESID 72 (P): CA 62.156 62.156 63.189 -1.033 RESID 72 (P): CB 28.879 28.879 31.680 -2.801 RESID 73 (E): N 118.365 118.365 119.534 -1.169 RESID 73 (E): HA 3.720 3.720 3.956 -0.236 RESID 73 (E): C 177.402 177.402 178.113 -0.711 RESID 73 (E): CA 57.655 57.655 59.402 -1.747 RESID 73 (E): CB 26.304 26.304 28.678 -2.374 RESID 73 (E): H 8.874 8.874 8.695 0.179 RESID 74 (F): N 118.894 118.894 120.518 -1.624 RESID 74 (F): HA 4.060 4.060 4.376 -0.316 RESID 74 (F): C 177.253 177.253 176.745 0.508 RESID 74 (F): CA 58.623 58.623 60.472 -1.849 RESID 74 (F): CB 36.337 36.337 38.721 -2.384 RESID 74 (F): H 7.649 7.649 7.914 -0.265 RESID 75 (I): N 118.476 118.476 119.250 -0.774 RESID 75 (I): HA 3.170 3.170 3.260 -0.090 RESID 75 (I): C 177.522 177.522 177.982 -0.460 RESID 75 (I): CA 61.438 61.438 64.795 -3.357 RESID 75 (I): CB 35.276 35.276 37.480 -2.204 RESID 75 (I): H 7.156 7.156 7.860 -0.704 RESID 76 (L): N 118.053 118.053 119.304 -1.251 RESID 76 (L): HA 4.090 4.090 3.909 0.181 RESID 76 (L): C 175.634 175.634 178.841 -3.207 RESID 76 (L): CA 55.443 55.443 57.840 -2.397 RESID 76 (L): CB 39.885 39.885 40.561 -0.676 RESID 76 (L): H 7.665 7.665 7.840 -0.175 RESID 77 (K): N 115.154 115.154 120.331 -5.177 RESID 77 (K): HA 4.200 4.200 3.932 0.268 RESID 77 (K): C 177.832 177.832 178.622 -0.790 RESID 77 (K): CA 54.500 54.500 59.831 -5.331 RESID 77 (K): CB 30.100 30.100 32.349 -2.249 RESID 77 (K): H 8.074 8.074 8.391 -0.317 RESID 78 (A): N 124.124 124.124 118.551 5.573 RESID 78 (A): HA 4.060 4.060 4.297 -0.237 RESID 78 (A): C 176.687 176.687 178.233 -1.546 RESID 78 (A): CA 52.300 52.300 53.929 -1.629 RESID 78 (A): CB 15.700 15.700 18.539 -2.839 RESID 78 (A): H 8.117 8.117 7.610 0.507 RESID 79 (K): N 117.300 117.300 117.676 -0.376 RESID 79 (K): HA 4.180 4.180 4.305 -0.125 RESID 79 (K): CA 50.784 50.784 58.047 -7.263 RESID 79 (K): CB 35.983 35.983 33.592 2.391 RESID 79 (K): H 8.230 8.230 7.502 0.728 RESID 80 (I): N 117.900 117.900 118.419 -0.519 RESID 80 (I): HA 3.530 3.530 3.884 -0.354 RESID 80 (I): C 176.589 176.589 177.349 -0.760 RESID 80 (I): CA 63.441 63.441 65.219 -1.778 RESID 80 (I): CB 35.732 35.732 37.727 -1.995 RESID 80 (I): H 7.930 7.930 8.523 -0.593 RESID 81 (K): N 120.759 120.759 120.949 -0.190 RESID 81 (K): HA 4.100 4.100 4.024 0.076 RESID 81 (K): C 175.872 175.872 178.342 -2.470 RESID 81 (K): CA 56.558 56.558 59.335 -2.777 RESID 81 (K): CB 29.031 29.031 32.252 -3.221 RESID 81 (K): H 7.809 7.809 8.011 -0.202 RESID 82 (A): N 120.468 120.468 121.440 -0.972 RESID 82 (A): HA 3.830 3.830 4.289 -0.459 RESID 82 (A): C 175.208 175.208 179.688 -4.480 RESID 82 (A): CA 53.000 53.000 54.598 -1.598 RESID 82 (A): CB 15.707 15.707 18.376 -2.669 RESID 82 (A): H 8.176 8.176 8.013 0.163 RESID 83 (I): N 118.060 118.060 116.042 2.018 RESID 83 (I): HA 3.420 3.420 3.678 -0.258 RESID 83 (I): CA 63.692 63.692 64.398 -0.706 RESID 83 (I): CB 35.110 35.110 37.391 -2.281 RESID 83 (I): H 8.437 8.437 7.522 0.915 RESID 84 (Q): N 119.720 119.720 119.773 -0.053 RESID 84 (Q): HA 4.020 4.020 4.072 -0.052 RESID 84 (Q): C 174.979 174.979 179.078 -4.099 RESID 84 (Q): CA 57.000 57.000 58.852 -1.852 RESID 84 (Q): CB 25.507 25.507 28.927 -3.420 RESID 84 (Q): H 8.037 8.037 7.961 0.076 RESID 85 (V): N 118.966 118.966 115.628 3.338 RESID 85 (V): HA 3.660 3.660 3.810 -0.150 RESID 85 (V): C 175.691 175.691 177.645 -1.954 RESID 85 (V): CA 63.969 63.969 65.089 -1.120 RESID 85 (V): CB 29.001 29.001 31.184 -2.183 RESID 85 (V): H 7.746 7.746 7.397 0.349 RESID 86 (A): N 124.438 124.438 123.432 1.006 RESID 86 (A): HA 4.150 4.150 4.186 -0.036 RESID 86 (A): C 175.344 175.344 179.544 -4.200 RESID 86 (A): CA 52.448 52.448 55.210 -2.762 RESID 86 (A): CB 16.273 16.273 18.013 -1.740 RESID 86 (A): H 8.526 8.526 7.958 0.568 RESID 87 (E): N 118.476 118.476 117.638 0.838 RESID 87 (E): HA 4.030 4.030 3.968 0.062 RESID 87 (E): C 176.035 176.035 178.366 -2.331 RESID 87 (E): CA 56.700 56.700 59.017 -2.317 RESID 87 (E): CB 25.400 25.400 29.379 -3.979 RESID 87 (E): H 9.083 9.083 7.916 1.167 RESID 88 (R): N 118.853 118.853 119.095 -0.242 RESID 88 (R): HA 4.030 4.030 4.257 -0.227 RESID 88 (R): C 175.522 175.522 178.131 -2.609 RESID 88 (R): CA 57.618 57.618 56.896 0.722 RESID 88 (R): CB 27.608 27.608 29.800 -2.192 RESID 88 (R): H 7.408 7.408 7.805 -0.397 RESID 89 (F): N 121.409 121.409 120.283 1.126 RESID 89 (F): HA 4.410 4.410 4.330 0.080 RESID 89 (F): C 179.187 179.187 177.275 1.912 RESID 89 (F): CA 58.100 58.100 61.095 -2.995 RESID 89 (F): CB 36.700 36.700 39.411 -2.711 RESID 89 (F): H 7.189 7.189 8.539 -1.350 RESID 90 (V): N 119.402 119.402 114.616 4.786 RESID 90 (V): HA 3.120 3.120 3.927 -0.807 RESID 90 (V): C 179.208 179.208 177.274 1.934 RESID 90 (V): CA 64.190 64.190 65.019 -0.829 RESID 90 (V): CB 28.784 28.784 31.308 -2.525 RESID 90 (V): H 8.101 8.101 7.607 0.494 RESID 91 (K): N 118.600 118.600 120.558 -1.958 RESID 91 (K): HA 3.800 3.800 4.072 -0.272 RESID 91 (K): C 176.409 176.409 178.423 -2.014 RESID 91 (K): CA 57.400 57.400 59.446 -2.046 RESID 91 (K): CB 29.800 29.800 31.982 -2.182 RESID 91 (K): H 7.930 7.930 7.552 0.378 RESID 92 (A): N 121.866 121.866 122.051 -0.185 RESID 92 (A): HA 3.950 3.950 4.169 -0.219 RESID 92 (A): C 175.359 175.359 179.307 -3.948 RESID 92 (A): CA 53.083 53.083 54.867 -1.784 RESID 92 (A): CB 14.671 14.671 18.289 -3.618 RESID 92 (A): H 7.521 7.521 7.555 -0.034 RESID 93 (I): N 119.093 119.093 119.110 -0.017 RESID 93 (I): HA 3.390 3.390 3.787 -0.397 RESID 93 (I): C 177.295 177.295 177.961 -0.666 RESID 93 (I): CA 60.240 60.240 63.983 -3.743 RESID 93 (I): CB 31.948 31.948 37.600 -5.652 RESID 93 (I): H 8.001 8.001 7.683 0.318 RESID 94 (K): N 116.932 116.932 119.778 -2.846 RESID 94 (K): HA 3.640 3.640 3.951 -0.311 RESID 94 (K): CA 58.815 58.815 60.310 -1.495 RESID 94 (K): CB 29.760 29.760 32.113 -2.353 RESID 94 (K): H 7.687 7.687 7.618 0.069 RESID 95 (E): N 117.800 117.800 119.691 -1.891 RESID 95 (E): HA 3.940 3.940 4.032 -0.092 RESID 95 (E): C 174.251 174.251 179.145 -4.894 RESID 95 (E): CA 56.700 56.700 59.468 -2.768 RESID 95 (E): CB 27.697 27.697 29.636 -1.939 RESID 95 (E): H 8.230 8.230 7.766 0.464 RESID 96 (E): N 118.069 118.069 119.323 -1.254 RESID 96 (E): HA 4.120 4.120 3.959 0.161 RESID 96 (E): C 175.679 175.679 179.046 -3.367 RESID 96 (E): CA 55.481 55.481 59.136 -3.655 RESID 96 (E): CB 25.962 25.962 29.517 -3.555 RESID 96 (E): H 8.702 8.702 8.223 0.479 RESID 97 (A): N 122.078 122.078 122.222 -0.144 RESID 97 (A): HA 4.020 4.020 4.059 -0.039 RESID 97 (A): C 175.621 175.621 179.516 -3.895 RESID 97 (A): CA 53.670 53.670 55.247 -1.577 RESID 97 (A): CB 15.326 15.326 18.393 -3.067 RESID 97 (A): H 8.807 8.807 7.976 0.831 RESID 98 (E): N 115.627 115.627 116.810 -1.183 RESID 98 (E): HA 3.890 3.890 4.020 -0.130 RESID 98 (E): C 174.926 174.926 178.104 -3.178 RESID 98 (E): CA 56.542 56.542 58.800 -2.258 RESID 98 (E): CB 26.247 26.247 29.634 -3.387 RESID 98 (E): H 7.796 7.796 7.908 -0.112 RESID 99 (K): N 118.873 118.873 115.324 3.549 RESID 99 (K): HA 4.040 4.040 4.229 -0.189 RESID 99 (K): C 175.810 175.810 177.797 -1.987 RESID 99 (K): CA 57.200 57.200 57.570 -0.370 RESID 99 (K): CB 29.901 29.901 32.392 -2.491 RESID 99 (K): H 7.516 7.516 7.342 0.174 RESID 100 (L): N 118.728 118.728 120.230 -1.502 RESID 100 (L): HA 4.410 4.410 4.265 0.145 RESID 100 (L): C 176.374 176.374 176.830 -0.456 RESID 100 (L): CA 52.482 52.482 55.321 -2.839 RESID 100 (L): CB 40.000 40.000 42.263 -2.263 RESID 100 (L): H 7.660 7.660 7.531 0.129 RESID 101 (K): N 121.987 121.987 120.948 1.039 RESID 101 (K): HA 3.970 3.970 4.027 -0.057 RESID 101 (K): C 176.435 176.435 175.857 0.578 RESID 101 (K): CA 58.000 58.000 57.300 0.700 RESID 101 (K): CB 30.100 30.100 30.763 -0.663 RESID 101 (K): H 7.631 7.631 7.708 -0.077 RESID 102 (K): N 116.559 116.559 113.708 2.851 RESID 102 (K): HA 4.340 4.340 3.897 0.443 RESID 102 (K): C 177.301 177.301 176.952 0.349 RESID 102 (K): CA 55.286 55.286 57.506 -2.220 RESID 102 (K): CB 29.802 29.802 30.080 -0.278 RESID 102 (K): H 8.240 8.240 8.082 0.158 RESID 103 (S): N 112.546 112.546 114.465 -1.919 RESID 103 (S): HA 4.550 4.550 4.250 0.300 RESID 103 (S): C 179.309 179.309 175.387 3.922 RESID 103 (S): CA 56.000 56.000 60.218 -4.218 RESID 103 (S): CB 61.900 61.900 63.688 -1.788 RESID 103 (S): H 7.877 7.877 7.985 -0.108 RESID 104 (G): N 111.508 111.508 105.394 6.114 RESID 104 (G): C 181.255 181.255 173.590 7.665 RESID 104 (G): CA 43.236 43.236 44.773 -1.537 RESID 104 (G): H 8.529 8.529 7.499 1.030 RESID 105 (S): N 115.615 115.615 115.904 -0.289 RESID 105 (S): HA 4.670 4.670 3.934 0.736 RESID 105 (S): C 180.163 180.163 174.594 5.569 RESID 105 (S): CA 54.506 54.506 59.062 -4.556 RESID 105 (S): CB 62.200 62.200 63.265 -1.065 RESID 105 (S): H 7.680 7.680 8.146 -0.466 RESID 106 (S): N 117.767 117.767 116.841 0.926 RESID 106 (S): HA 4.430 4.430 4.416 0.014 RESID 106 (S): C 178.289 178.289 176.588 1.701 RESID 106 (S): CA 58.200 58.200 60.581 -2.381 RESID 106 (S): CB 60.505 60.505 63.003 -2.498 RESID 106 (S): H 8.754 8.754 8.622 0.132 RESID 107 (G): N 109.025 109.025 110.338 -1.313 RESID 107 (G): C 178.538 178.538 175.280 3.258 RESID 107 (G): CA 43.706 43.706 46.654 -2.948 RESID 107 (G): H 8.369 8.369 7.838 0.531 RESID 108 (A): N 124.997 124.997 124.604 0.393 RESID 108 (A): HA 3.860 3.860 4.143 -0.283 RESID 108 (A): C 176.308 176.308 179.144 -2.836 RESID 108 (A): CA 51.691 51.691 54.594 -2.903 RESID 108 (A): CB 15.365 15.365 18.364 -2.999 RESID 108 (A): H 7.682 7.682 7.610 0.072 RESID 109 (F): N 116.834 116.834 119.471 -2.637 RESID 109 (F): HA 4.380 4.380 4.073 0.307 RESID 109 (F): C 176.295 176.295 177.166 -0.871 RESID 109 (F): CA 58.200 58.200 61.508 -3.308 RESID 109 (F): CB 34.900 34.900 39.103 -4.203 RESID 109 (F): H 6.899 6.899 7.679 -0.780 RESID 110 (S): N 115.486 115.486 115.727 -0.241 RESID 110 (S): HA 4.260 4.260 4.021 0.239 RESID 110 (S): C 178.371 178.371 176.809 1.562 RESID 110 (S): CA 59.700 59.700 61.901 -2.201 RESID 110 (S): CB 59.700 59.700 62.680 -2.980 RESID 110 (S): H 8.635 8.635 8.500 0.135 RESID 111 (A): N 122.463 122.463 123.979 -1.516 RESID 111 (A): HA 4.310 4.310 4.058 0.252 RESID 111 (A): C 173.398 173.398 179.846 -6.448 RESID 111 (A): CA 52.315 52.315 54.932 -2.617 RESID 111 (A): CB 15.700 15.700 18.289 -2.589 RESID 111 (A): H 7.369 7.369 7.499 -0.130 RESID 112 (M): N 118.520 118.520 117.646 0.874 RESID 112 (M): HA 3.910 3.910 4.017 -0.107 RESID 112 (M): CA 58.135 58.135 59.246 -1.111 RESID 112 (M): CB 30.060 30.060 32.795 -2.735 RESID 112 (M): H 7.855 7.855 7.961 -0.106 RESID 113 (Y): HA 4.170 4.170 3.820 0.350 RESID 113 (Y): CA 59.500 59.500 60.848 -1.348 RESID 113 (Y): CB 35.400 35.400 37.653 -2.253 RESID 114 (D): N 119.200 119.200 119.761 -0.561 RESID 114 (D): HA 4.140 4.140 4.128 0.012 RESID 114 (D): CA 54.900 54.900 57.515 -2.615 RESID 114 (D): CB 37.000 37.000 40.376 -3.376 RESID 114 (D): H 8.400 8.400 8.209 0.191 RESID 115 (L): N 119.800 119.800 118.825 0.975 RESID 115 (L): HA 4.180 4.180 3.938 0.242 RESID 115 (L): C 176.370 176.370 178.716 -2.346 RESID 115 (L): CA 55.332 55.332 57.579 -2.247 RESID 115 (L): CB 40.198 40.198 41.971 -1.773 RESID 115 (L): H 7.560 7.560 7.217 0.343 RESID 116 (M): N 118.561 118.561 115.744 2.817 RESID 116 (M): HA 3.970 3.970 3.964 0.006 RESID 116 (M): CA 58.631 58.631 57.691 0.940 RESID 116 (M): CB 31.500 31.500 30.782 0.718 RESID 116 (M): H 7.765 7.765 7.935 -0.170 RESID 117 (I): N 120.300 120.300 118.872 1.428 RESID 117 (I): HA 3.630 3.630 3.681 -0.051 RESID 117 (I): C 175.573 175.573 177.263 -1.690 RESID 117 (I): CA 59.500 59.500 64.168 -4.668 RESID 117 (I): CB 33.200 33.200 38.027 -4.827 RESID 117 (I): H 8.100 8.100 7.370 0.730 RESID 118 (D): N 121.732 121.732 120.672 1.060 RESID 118 (D): HA 4.290 4.290 4.354 -0.064 RESID 118 (D): C 175.355 175.355 178.339 -2.984 RESID 118 (D): CA 55.300 55.300 57.877 -2.577 RESID 118 (D): CB 39.000 39.000 41.042 -2.042 RESID 118 (D): H 8.159 8.159 7.625 0.534 RESID 119 (V): N 109.788 109.788 117.996 -8.208 RESID 119 (V): HA 3.770 3.770 4.031 -0.261 RESID 119 (V): C 178.488 178.488 176.730 1.758 RESID 119 (V): CA 61.174 61.174 63.762 -2.588 RESID 119 (V): CB 28.800 28.800 32.175 -3.375 RESID 119 (V): H 7.857 7.857 8.389 -0.532 RESID 120 (S): N 117.284 117.284 115.606 1.678 RESID 120 (S): HA 3.890 3.890 4.128 -0.238 RESID 120 (S): C 180.093 180.093 175.891 4.202 RESID 120 (S): CA 60.800 60.800 61.791 -0.991 RESID 120 (S): CB 60.800 60.800 62.779 -1.979 RESID 120 (S): H 7.539 7.539 7.348 0.191 RESID 121 (K): N 119.276 119.276 121.759 -2.483 RESID 121 (K): HA 4.180 4.180 4.387 -0.207 RESID 121 (K): CA 58.745 58.745 60.841 -2.096 RESID 121 (K): CB 26.718 26.718 30.854 -4.136 RESID 121 (K): H 6.877 6.877 7.389 -0.512 RESID 122 (P): HA 4.430 4.430 4.256 0.174 RESID 122 (P): C 176.630 176.630 178.488 -1.858 RESID 122 (P): CA 62.952 62.952 65.489 -2.537 RESID 122 (P): CB 27.346 27.346 31.296 -3.950 RESID 123 (L): N 113.839 113.839 119.674 -5.835 RESID 123 (L): HA 3.970 3.970 4.032 -0.062 RESID 123 (L): C 176.000 176.000 178.227 -2.227 RESID 123 (L): CA 54.999 54.999 57.456 -2.457 RESID 123 (L): CB 37.700 37.700 41.699 -3.999 RESID 123 (L): H 6.715 6.715 7.770 -1.055 RESID 124 (E): N 120.000 120.000 117.819 2.181 RESID 124 (E): HA 4.110 4.110 3.884 0.226 RESID 124 (E): C 173.219 173.219 177.737 -4.518 RESID 124 (E): CA 57.000 57.000 58.512 -1.512 RESID 124 (E): CB 26.700 26.700 29.227 -2.527 RESID 124 (E): H 8.025 8.025 7.708 0.317 RESID 125 (E): N 120.313 120.313 117.491 2.822 RESID 125 (E): HA 3.990 3.990 4.131 -0.141 RESID 125 (E): C 177.734 177.734 177.703 0.031 RESID 125 (E): CA 56.583 56.583 58.292 -1.709 RESID 125 (E): CB 26.738 26.738 29.774 -3.036 RESID 125 (E): H 7.821 7.821 8.126 -0.305 RESID 126 (I): N 108.644 108.644 118.622 -9.978 RESID 126 (I): HA 4.220 4.220 4.363 -0.143 RESID 126 (I): C 180.624 180.624 174.748 5.876 RESID 126 (I): CA 56.496 56.496 60.012 -3.516 RESID 126 (I): CB 35.962 35.962 39.561 -3.599 RESID 126 (I): H 6.930 6.930 8.187 -1.257 RESID 127 (G): N 103.229 103.229 107.924 -4.695 RESID 127 (G): C 179.309 179.309 174.551 4.758 RESID 127 (G): CA 43.286 43.286 46.049 -2.763 RESID 127 (G): H 7.371 7.371 7.359 0.012 RESID 128 (I): N 122.701 122.701 117.311 5.390 RESID 128 (I): HA 4.110 4.110 4.152 -0.042 RESID 128 (I): C 180.818 180.818 176.029 4.789 RESID 128 (I): CA 57.311 57.311 60.526 -3.215 RESID 128 (I): CB 30.304 30.304 38.638 -8.334 RESID 128 (I): H 8.001 8.001 7.909 0.092 RESID 129 (Q): N 122.400 122.400 118.894 3.506 RESID 129 (Q): HA 4.020 4.020 4.035 -0.015 RESID 129 (Q): C 177.999 177.999 175.888 2.111 RESID 129 (Q): CA 55.200 55.200 57.483 -2.283 RESID 129 (Q): CB 26.552 26.552 26.923 -0.371 RESID 129 (Q): H 7.563 7.563 8.730 -1.167 RESID 130 (K): N 116.060 116.060 119.684 -3.624 RESID 130 (K): HA 4.140 4.140 4.162 -0.022 RESID 130 (K): C 177.411 177.411 178.621 -1.210 RESID 130 (K): CA 54.500 54.500 58.225 -3.725 RESID 130 (K): CB 26.748 26.748 32.267 -5.519 RESID 130 (K): H 9.302 9.302 8.063 1.239 RESID 131 (M): N 119.708 119.708 117.897 1.811 RESID 131 (M): HA 4.380 4.380 4.200 0.180 RESID 131 (M): C 177.362 177.362 178.524 -1.162 RESID 131 (M): CA 55.550 55.550 57.751 -2.201 RESID 131 (M): CB 29.547 29.547 32.171 -2.624 RESID 131 (M): H 7.455 7.455 7.863 -0.408 RESID 132 (T): N 115.600 115.600 109.745 5.855 RESID 132 (T): HA 4.040 4.040 4.049 -0.009 RESID 132 (T): C 177.515 177.515 176.649 0.866 RESID 132 (T): CA 65.500 65.500 65.287 0.213 RESID 132 (T): CB 64.800 64.800 68.180 -3.380 RESID 132 (T): H 9.442 9.442 7.529 1.913 RESID 133 (G): N 108.898 108.898 109.626 -0.728 RESID 133 (G): C 178.860 178.860 175.753 3.107 RESID 133 (G): CA 44.500 44.500 46.872 -2.372 RESID 133 (G): H 7.962 7.962 7.431 0.531 RESID 134 (T): N 119.852 119.852 117.263 2.589 RESID 134 (T): C 178.184 178.184 176.148 2.036 RESID 134 (T): CA 64.800 64.800 66.125 -1.325 RESID 134 (T): CB 66.537 66.537 68.502 -1.965 RESID 134 (T): H 8.007 8.007 7.711 0.296 RESID 135 (V): N 122.574 122.574 120.702 1.872 RESID 135 (V): HA 3.490 3.490 3.682 -0.192 RESID 135 (V): C 177.397 177.397 177.522 -0.125 RESID 135 (V): CA 64.745 64.745 66.627 -1.882 RESID 135 (V): CB 29.440 29.440 31.156 -1.716 RESID 135 (V): H 7.614 7.614 8.195 -0.581 RESID 136 (K): N 118.311 118.311 119.182 -0.871 RESID 136 (K): HA 4.300 4.300 4.183 0.117 RESID 136 (K): C 174.212 174.212 178.954 -4.742 RESID 136 (K): CA 57.617 57.617 59.309 -1.692 RESID 136 (K): CB 30.110 30.110 32.039 -1.929 RESID 136 (K): H 8.343 8.343 7.517 0.826 RESID 137 (E): N 118.896 118.896 118.700 0.196 RESID 137 (E): HA 3.980 3.980 4.196 -0.216 RESID 137 (E): C 174.759 174.759 178.644 -3.885 RESID 137 (E): CA 56.700 56.700 58.533 -1.833 RESID 137 (E): CB 26.345 26.345 29.742 -3.397 RESID 137 (E): H 8.784 8.784 7.872 0.912 RESID 138 (A): N 122.679 122.679 122.194 0.485 RESID 138 (A): HA 4.130 4.130 4.149 -0.019 RESID 138 (A): C 174.800 174.800 179.048 -4.248 RESID 138 (A): CA 52.492 52.492 54.775 -2.283 RESID 138 (A): CB 15.902 15.902 18.203 -2.301 RESID 138 (A): H 7.798 7.798 8.429 -0.631 RESID 139 (A): N 120.505 120.505 118.202 2.303 RESID 139 (A): HA 4.270 4.270 4.590 -0.320 RESID 139 (A): C 176.113 176.113 178.244 -2.131 RESID 139 (A): CA 50.336 50.336 53.101 -2.765 RESID 139 (A): CB 15.918 15.918 18.453 -2.535 RESID 139 (A): H 7.892 7.892 7.808 0.084 RESID 140 (Q): N 115.506 115.506 116.090 -0.584 RESID 140 (Q): HA 3.960 3.960 4.288 -0.328 RESID 140 (Q): C 177.350 177.350 177.292 0.058 RESID 140 (Q): CA 54.984 54.984 57.317 -2.333 RESID 140 (Q): CB 26.000 26.000 29.181 -3.181 RESID 140 (Q): H 7.345 7.345 7.776 -0.431 RESID 141 (K): N 117.947 117.947 118.605 -0.658 RESID 141 (K): HA 4.200 4.200 4.471 -0.271 RESID 141 (K): C 177.315 177.315 177.163 0.152 RESID 141 (K): CA 55.359 55.359 56.653 -1.294 RESID 141 (K): CB 30.769 30.769 33.831 -3.062 RESID 141 (K): H 7.101 7.101 7.605 -0.504 RESID 142 (T): N 110.963 110.963 117.184 -6.221 RESID 142 (T): HA 4.590 4.590 4.781 -0.191 RESID 142 (T): CA 52.532 52.532 59.490 -6.958 RESID 142 (T): CB 67.827 67.827 68.326 -0.499 RESID 142 (T): H 7.976 7.976 8.047 -0.071 RESID 143 (P): HA 4.480 4.480 4.223 0.257 RESID 143 (P): C 176.747 176.747 176.375 0.372 RESID 143 (P): CA 60.100 60.100 63.530 -3.430 RESID 143 (P): CB 30.263 30.263 31.873 -1.611 RESID 144 (A): N 125.820 125.820 123.213 2.607 RESID 144 (A): HA 3.980 3.980 4.310 -0.330 RESID 144 (A): C 179.458 179.458 176.531 2.927 RESID 144 (A): CA 49.135 49.135 51.602 -2.467 RESID 144 (A): CB 15.030 15.030 18.389 -3.358 RESID 144 (A): H 8.514 8.514 8.296 0.218 RESID 145 (T): N 103.900 103.900 108.944 -5.044 RESID 145 (T): HA 4.420 4.420 4.013 0.407 RESID 145 (T): C 180.482 180.482 173.801 6.681 RESID 145 (T): CA 58.494 58.494 61.116 -2.622 RESID 145 (T): CB 67.100 67.100 68.769 -1.669 RESID 145 (T): H 7.369 7.369 7.449 -0.080 RESID 146 (T): N 108.100 108.100 113.785 -5.685 RESID 146 (T): HA 4.230 4.230 4.474 -0.244 RESID 146 (T): C 181.578 181.578 173.594 7.984 RESID 146 (T): CA 56.287 56.287 60.991 -4.704 RESID 146 (T): CB 70.627 70.627 71.766 -1.139 RESID 146 (T): H 7.085 7.085 7.061 0.024 RESID 147 (A): N 123.948 123.948 123.272 0.676 RESID 147 (A): HA 3.140 3.140 4.159 -1.019 RESID 147 (A): C 176.068 176.068 179.074 -3.006 RESID 147 (A): CA 52.485 52.485 55.194 -2.709 RESID 147 (A): CB 16.219 16.219 19.134 -2.914 RESID 147 (A): H 8.020 8.020 8.469 -0.449 RESID 148 (D): N 114.252 114.252 120.024 -5.772 RESID 148 (D): HA 4.180 4.180 4.326 -0.146 RESID 148 (D): C 175.290 175.290 178.071 -2.781 RESID 148 (D): CA 54.744 54.744 56.590 -1.846 RESID 148 (D): CB 37.228 37.228 39.321 -2.093 RESID 148 (D): H 8.070 8.070 8.436 -0.366 RESID 149 (G): N 110.182 110.182 106.296 3.886 RESID 149 (G): C 180.321 180.321 176.177 4.144 RESID 149 (G): CA 44.367 44.367 46.599 -2.232 RESID 149 (G): H 7.936 7.936 8.442 -0.506 RESID 150 (I): N 119.979 119.979 121.678 -1.699 RESID 150 (I): HA 3.780 3.780 3.998 -0.218 RESID 150 (I): C 176.836 176.836 177.045 -0.209 RESID 150 (I): CA 58.920 58.920 62.942 -4.022 RESID 150 (I): CB 32.040 32.040 38.240 -6.200 RESID 150 (I): H 7.529 7.529 7.952 -0.423 RESID 151 (I): N 120.175 120.175 121.468 -1.293 RESID 151 (I): HA 3.350 3.350 3.605 -0.255 RESID 151 (I): C 177.776 177.776 177.777 -0.001 RESID 151 (I): CA 64.124 64.124 65.349 -1.225 RESID 151 (I): CB 35.434 35.434 37.538 -2.104 RESID 151 (I): H 8.388 8.388 7.665 0.723 RESID 152 (A): N 122.124 122.124 121.773 0.351 RESID 152 (A): HA 4.150 4.150 4.111 0.039 RESID 152 (A): C 173.220 173.220 179.184 -5.964 RESID 152 (A): CA 52.479 52.479 55.053 -2.574 RESID 152 (A): CB 15.454 15.454 18.128 -2.674 RESID 152 (A): H 7.666 7.666 7.476 0.190 RESID 153 (I): N 123.049 123.049 118.936 4.113 RESID 153 (I): HA 3.570 3.570 3.667 -0.097 RESID 153 (I): C 176.921 176.921 177.638 -0.717 RESID 153 (I): CA 63.000 63.000 64.897 -1.897 RESID 153 (I): CB 36.671 36.671 37.602 -0.931 RESID 153 (I): H 8.524 8.524 7.538 0.986 RESID 154 (A): N 122.316 122.316 120.522 1.794 RESID 154 (A): HA 3.960 3.960 4.015 -0.055 RESID 154 (A): C 174.762 174.762 179.648 -4.886 RESID 154 (A): CA 52.620 52.620 55.038 -2.418 RESID 154 (A): CB 15.343 15.343 18.284 -2.941 RESID 154 (A): H 8.808 8.808 7.755 1.053 RESID 155 (Q): N 118.505 118.505 118.308 0.197 RESID 155 (Q): HA 3.770 3.770 4.070 -0.300 RESID 155 (Q): C 177.295 177.295 178.384 -1.089 RESID 155 (Q): CA 55.231 55.231 58.261 -3.030 RESID 155 (Q): CB 25.730 25.730 28.273 -2.542 RESID 155 (Q): H 8.826 8.826 7.819 1.007 RESID 156 (A): N 122.536 122.536 123.062 -0.526 RESID 156 (A): HA 4.140 4.140 4.006 0.134 RESID 156 (A): CA 52.492 52.492 55.106 -2.614 RESID 156 (A): CB 15.608 15.608 18.113 -2.505 RESID 156 (A): H 7.775 7.775 7.778 -0.003 RESID 157 (M): HA 4.010 4.010 4.108 -0.098 RESID 157 (M): C 175.902 175.902 178.361 -2.459 RESID 157 (M): CA 53.800 53.800 59.096 -5.295 RESID 157 (M): CB 29.500 29.500 32.471 -2.971 RESID 158 (E): N 121.905 121.905 120.424 1.481 RESID 158 (E): HA 3.770 3.770 3.998 -0.228 RESID 158 (E): C 176.915 176.915 178.999 -2.084 RESID 158 (E): CA 57.300 57.300 59.709 -2.409 RESID 158 (E): CB 27.505 27.505 29.390 -1.885 RESID 158 (E): H 8.304 8.304 7.818 0.486 RESID 159 (D): N 119.617 119.617 119.131 0.486 RESID 159 (D): HA 4.370 4.370 4.409 -0.039 RESID 159 (D): C 175.692 175.692 178.434 -2.742 RESID 159 (D): CA 54.955 54.955 57.159 -2.204 RESID 159 (D): CB 37.265 37.265 40.962 -3.697 RESID 159 (D): H 8.990 8.990 8.240 0.750 RESID 160 (K): N 120.615 120.615 119.233 1.382 RESID 160 (K): HA 4.290 4.290 4.118 0.172 RESID 160 (K): C 176.492 176.492 178.597 -2.105 RESID 160 (K): CA 56.371 56.371 58.890 -2.519 RESID 160 (K): CB 28.307 28.307 32.326 -4.019 RESID 160 (K): H 7.345 7.345 7.213 0.132 RESID 161 (L): N 118.928 118.928 118.267 0.661 RESID 161 (L): HA 3.840 3.840 3.996 -0.156 RESID 161 (L): C 175.923 175.923 178.584 -2.661 RESID 161 (L): CA 56.065 56.065 58.030 -1.965 RESID 161 (L): CB 38.400 38.400 41.503 -3.103 RESID 161 (L): H 8.501 8.501 8.079 0.422 RESID 162 (N): N 117.228 117.228 115.175 2.053 RESID 162 (N): HA 4.450 4.450 4.557 -0.107 RESID 162 (N): C 176.515 176.515 175.238 1.277 RESID 162 (N): CA 53.564 53.564 55.141 -1.577 RESID 162 (N): CB 35.476 35.476 39.144 -3.668 RESID 162 (N): H 8.978 8.978 7.727 1.251 RESID 163 (N): N 120.878 120.878 117.864 3.014 RESID 163 (N): HA 4.470 4.470 4.691 -0.221 RESID 163 (N): C 176.445 176.445 177.438 -0.993 RESID 163 (N): CA 54.419 54.419 55.156 -0.737 RESID 163 (N): CB 35.997 35.997 39.658 -3.661 RESID 163 (N): H 7.976 7.976 7.791 0.185 RESID 164 (V): N 120.282 120.282 117.716 2.566 RESID 164 (V): HA 3.770 3.770 3.804 -0.034 RESID 164 (V): C 175.625 175.625 177.063 -1.438 RESID 164 (V): CA 64.126 64.126 66.103 -1.978 RESID 164 (V): CB 29.011 29.011 31.000 -1.989 RESID 164 (V): H 8.476 8.476 8.436 0.040 RESID 165 (N): N 120.633 120.633 117.805 2.828 RESID 165 (N): HA 4.410 4.410 4.449 -0.039 RESID 165 (N): C 175.445 175.445 177.324 -1.879 RESID 165 (N): CA 53.871 53.871 55.961 -2.090 RESID 165 (N): CB 36.621 36.621 37.336 -0.715 RESID 165 (N): H 9.031 9.031 8.115 0.916 RESID 166 (K): N 122.353 122.353 121.304 1.049 RESID 166 (K): HA 4.140 4.140 3.987 0.153 RESID 166 (K): C 176.115 176.115 178.528 -2.413 RESID 166 (K): CA 57.661 57.661 59.639 -1.978 RESID 166 (K): CB 29.407 29.407 32.363 -2.956 RESID 166 (K): H 8.136 8.136 7.522 0.614 RESID 167 (K): N 118.365 118.365 118.805 -0.440 RESID 167 (K): HA 4.170 4.170 4.028 0.142 RESID 167 (K): C 174.344 174.344 179.310 -4.966 RESID 167 (K): CA 57.077 57.077 59.127 -2.050 RESID 167 (K): CB 29.278 29.278 32.021 -2.743 RESID 167 (K): H 7.486 7.486 7.878 -0.392 RESID 168 (Q): N 117.217 117.217 117.525 -0.308 RESID 168 (Q): HA 4.160 4.160 4.080 0.079 RESID 168 (Q): C 176.260 176.260 179.024 -2.764 RESID 168 (Q): CA 54.919 54.919 58.599 -3.680 RESID 168 (Q): CB 25.449 25.449 28.436 -2.987 RESID 168 (Q): H 8.440 8.440 7.694 0.746 RESID 169 (H): N 116.407 116.407 119.042 -2.635 RESID 169 (H): HA 4.030 4.030 4.372 -0.342 RESID 169 (H): C 176.684 176.684 177.347 -0.663 RESID 169 (H): CA 58.980 58.980 59.999 -1.019 RESID 169 (H): CB 25.148 25.148 29.711 -4.563 RESID 169 (H): H 8.202 8.202 8.010 0.192 RESID 170 (D): N 122.480 122.480 120.122 2.358 RESID 170 (D): HA 4.370 4.370 4.292 0.078 RESID 170 (D): C 176.647 176.647 178.094 -1.447 RESID 170 (D): CA 54.960 54.960 57.790 -2.830 RESID 170 (D): CB 37.160 37.160 41.026 -3.866 RESID 170 (D): H 8.700 8.700 8.120 0.580 RESID 171 (A): N 122.452 122.452 122.317 0.135 RESID 171 (A): HA 4.150 4.150 4.243 -0.093 RESID 171 (A): CA 52.492 52.492 54.702 -2.210 RESID 171 (A): CB 15.608 15.608 18.630 -3.022 RESID 171 (A): H 7.770 7.770 7.490 0.280 RESID 172 (L): N 120.500 120.500 120.009 0.491 RESID 172 (L): HA 3.950 3.950 3.979 -0.029 RESID 172 (L): C 176.027 176.027 179.081 -3.054 RESID 172 (L): CA 55.152 55.152 57.776 -2.624 RESID 172 (L): CB 39.800 39.800 41.077 -1.277 RESID 172 (L): H 8.000 8.000 7.516 0.484 RESID 173 (K): N 119.755 119.755 118.101 1.654 RESID 173 (K): HA 4.000 4.000 3.919 0.081 RESID 173 (K): C 176.120 176.120 179.221 -3.101 RESID 173 (K): CA 56.522 56.522 59.593 -3.071 RESID 173 (K): CB 29.453 29.453 31.758 -2.305 RESID 173 (K): H 7.858 7.858 8.658 -0.800 RESID 174 (N): N 116.584 116.584 118.931 -2.347 RESID 174 (N): HA 4.520 4.520 4.471 0.049 RESID 174 (N): C 177.958 177.958 177.749 0.209 RESID 174 (N): CA 52.513 52.513 55.992 -3.479 RESID 174 (N): CB 36.029 36.029 38.493 -2.464 RESID 174 (N): H 7.715 7.715 7.623 0.092 RESID 175 (L): N 120.378 120.378 120.807 -0.429 RESID 175 (L): HA 4.120 4.120 3.946 0.174 RESID 175 (L): C 175.981 175.981 178.603 -2.622 RESID 175 (L): CA 54.834 54.834 58.123 -3.289 RESID 175 (L): CB 39.540 39.540 41.554 -2.014 RESID 175 (L): H 7.614 7.614 8.581 -0.967 RESID 176 (K): N 119.162 119.162 120.183 -1.021 RESID 176 (K): HA 4.140 4.140 4.025 0.115 RESID 176 (K): C 176.663 176.663 178.259 -1.596 RESID 176 (K): CA 54.905 54.905 59.175 -4.270 RESID 176 (K): CB 29.677 29.677 32.303 -2.626 RESID 176 (K): H 7.878 7.878 8.449 -0.571 RESID 177 (E): N 119.896 119.896 117.514 2.382 RESID 177 (E): HA 4.160 4.160 4.061 0.099 RESID 177 (E): C 177.300 177.300 178.098 -0.798 RESID 177 (E): CA 54.890 54.890 58.920 -4.030 RESID 177 (E): CB 27.078 27.078 29.826 -2.748 RESID 177 (E): H 8.007 8.007 7.705 0.302 RESID 178 (K): N 120.878 120.878 116.676 4.202 RESID 178 (K): HA 4.200 4.200 4.142 0.058 RESID 178 (K): C 177.747 177.747 177.508 0.239 RESID 178 (K): CA 54.419 54.419 57.099 -2.680 RESID 178 (K): CB 30.018 30.018 32.619 -2.601 RESID 178 (K): H 7.979 7.979 7.665 0.314 RESID 179 (A): N 123.591 123.591 123.003 0.588 RESID 179 (A): HA 4.250 4.250 4.268 -0.018 RESID 179 (A): C 176.648 176.648 176.519 0.129 RESID 179 (A): CA 50.134 50.134 51.683 -1.549 RESID 179 (A): CB 16.246 16.246 19.818 -3.572 RESID 179 (A): H 7.959 7.959 7.829 0.130 RESID 180 (K): N 120.035 120.035 121.366 -1.331 RESID 180 (K): HA 4.290 4.290 4.248 0.042 RESID 180 (K): C 177.694 177.694 176.809 0.885 RESID 180 (K): CA 54.084 54.084 56.805 -2.721 RESID 180 (K): CB 30.204 30.204 32.289 -2.085 RESID 180 (K): H 8.053 8.053 8.294 -0.241 RESID 181 (T): N 114.465 114.465 113.591 0.874 RESID 181 (T): HA 4.290 4.290 4.479 -0.189 RESID 181 (T): C 180.484 180.484 174.765 5.719 RESID 181 (T): CA 59.000 59.000 60.514 -1.514 RESID 181 (T): CB 67.134 67.134 68.538 -1.404 RESID 181 (T): H 7.963 7.963 8.324 -0.361 RESID 182 (A): N 126.390 126.390 123.817 2.573 RESID 182 (A): HA 4.380 4.380 4.303 0.077 RESID 182 (A): C 176.914 176.914 178.412 -1.498 RESID 182 (A): CA 49.928 49.928 52.834 -2.906 RESID 182 (A): CB 16.704 16.704 18.757 -2.053 RESID 182 (A): H 8.214 8.214 7.936 0.278 RESID 183 (T): N 113.501 113.501 112.195 1.306 RESID 183 (T): HA 4.410 4.410 4.235 0.175 RESID 183 (T): C 179.980 179.980 174.422 5.558 RESID 183 (T): CA 58.977 58.977 62.566 -3.589 RESID 183 (T): CB 67.096 67.096 69.450 -2.354 RESID 183 (T): H 8.130 8.130 7.586 0.544 RESID 184 (T): N 116.540 116.540 118.580 -2.040 RESID 184 (T): HA 4.430 4.430 4.471 -0.041 RESID 184 (T): C 180.724 180.724 174.677 6.047 RESID 184 (T): CA 58.970 58.970 62.506 -3.536 RESID 184 (T): CB 67.166 67.166 69.245 -2.079 RESID 184 (T): H 8.135 8.135 8.230 -0.095 N HA C CA CB H RESID 24 (T): -4.447 0.314 4.826 -4.625 0.517 0.398 RESID 25 (G): -3.500 ----- 5.456 -0.957 ----- 0.214 RESID 26 (E): 1.459 -0.264 -0.902 -1.195 -3.531 0.205 RESID 27 (T): 1.968 -0.464 3.786 0.782 -2.221 0.019 RESID 28 (K): 0.752 -0.575 0.659 -0.385 -2.185 -1.170 RESID 29 (I): -1.547 -0.315 -1.556 0.236 -2.381 -0.052 RESID 30 (R): 2.273 0.025 -0.631 0.820 -0.178 0.592 RESID 31 (L): -5.595 -0.203 0.373 -3.495 -3.140 0.081 RESID 32 (E): ----- ----- 2.702 -1.742 -2.130 ----- RESID 33 (S): 1.739 0.130 ----- -3.570 -2.335 0.381 RESID 34 (S): -4.227 ----- ----- -3.390 -1.396 -0.103 RESID 35 (A): ----- -0.552 -3.965 -2.062 -2.870 ----- RESID 36 (Q): 1.377 -0.388 -0.490 -2.872 -3.510 -0.467 RESID 37 (E): -3.087 -0.064 -3.795 -1.224 -2.459 0.512 RESID 38 (I): -2.394 -0.317 0.889 -1.142 -2.170 -0.235 RESID 39 (K): -1.010 -0.254 -2.872 -2.230 -2.634 -0.512 RESID 40 (D): 0.807 -0.152 -2.468 -1.806 -3.098 1.013 RESID 41 (E): 3.147 ----- ----- -2.955 -2.575 0.600 RESID 42 (I): ----- -0.125 0.296 -1.941 -3.681 0.447 RESID 43 (N): 1.220 -0.194 2.332 -3.414 -2.390 0.123 RESID 44 (K): 0.870 0.110 -0.154 -2.372 -2.207 0.516 RESID 45 (I): 7.811 -0.044 -1.356 -0.786 -2.089 0.454 RESID 46 (K): -1.391 -0.224 -3.074 -1.364 -2.284 0.610 RESID 47 (A): 1.490 0.126 -6.435 -2.230 -2.775 0.237 RESID 48 (N): 2.521 0.250 -0.129 -2.846 -3.276 0.420 RESID 49 (A): 2.087 -0.363 -3.197 -1.275 -4.058 1.787 RESID 50 (K): 0.283 0.823 -4.593 -1.647 -2.453 -0.243 RESID 51 (K): 1.870 -0.110 -1.621 -1.831 -2.454 -0.017 RESID 52 (E): -1.314 -0.022 0.200 -3.390 -2.347 0.437 RESID 53 (G): 0.031 ----- 5.714 -2.615 ----- -0.231 RESID 54 (V): -0.185 0.203 4.118 -3.825 -1.300 0.344 RESID 55 (K): 0.844 0.545 0.129 -2.805 -1.401 0.429 RESID 56 (F): 3.745 0.052 -1.261 -2.060 -2.027 1.931 RESID 57 (E): -1.803 0.067 -0.482 -2.792 -2.284 0.436 RESID 58 (A): -0.393 -0.078 -3.751 -2.600 -1.951 0.509 RESID 59 (F): -2.209 -0.373 2.039 -2.215 -3.211 -0.639 RESID 60 (T): -4.462 -0.055 3.815 -5.971 -2.483 -0.359 RESID 61 (N): 1.862 -0.003 2.338 -3.850 -2.080 -0.536 RESID 62 (T): -2.594 0.263 4.262 -6.377 -1.860 -0.577 RESID 63 (Q): 2.455 0.524 0.495 -5.372 -1.740 0.817 RESID 64 (T): 0.639 0.065 2.616 -4.958 -1.794 0.663 RESID 65 (G): 1.574 ----- 4.791 -3.720 ----- 0.769 RESID 66 (S): -2.868 0.422 3.570 -5.838 -1.604 -0.296 RESID 67 (K): 2.169 0.251 -0.443 -5.251 -2.350 0.508 RESID 68 (I): 4.483 -0.029 0.762 -1.810 -1.134 0.409 RESID 69 (S): 1.547 0.164 5.260 -4.783 -2.367 -0.036 RESID 70 (E): 8.716 0.336 ----- -4.096 -1.345 0.175 RESID 71 (K): 5.629 ----- ----- ----- ----- 1.032 RESID 72 (P): ----- -0.395 -1.946 -1.033 -2.801 ----- RESID 73 (E): -1.169 -0.236 -0.711 -1.747 -2.374 0.179 RESID 74 (F): -1.624 -0.316 0.508 -1.849 -2.384 -0.265 RESID 75 (I): -0.774 -0.090 -0.460 -3.357 -2.204 -0.704 RESID 76 (L): -1.251 0.181 -3.207 -2.397 -0.676 -0.175 RESID 77 (K): -5.177 0.268 -0.790 -5.331 -2.249 -0.317 RESID 78 (A): 5.573 -0.237 -1.546 -1.629 -2.839 0.507 RESID 79 (K): -0.376 -0.125 ----- -7.263 2.391 0.728 RESID 80 (I): -0.519 -0.354 -0.760 -1.778 -1.995 -0.593 RESID 81 (K): -0.190 0.076 -2.470 -2.777 -3.221 -0.202 RESID 82 (A): -0.972 -0.459 -4.480 -1.598 -2.669 0.163 RESID 83 (I): 2.018 -0.258 ----- -0.706 -2.281 0.915 RESID 84 (Q): -0.053 -0.052 -4.099 -1.852 -3.420 0.076 RESID 85 (V): 3.338 -0.150 -1.954 -1.120 -2.183 0.349 RESID 86 (A): 1.006 -0.036 -4.200 -2.762 -1.740 0.568 RESID 87 (E): 0.838 0.062 -2.331 -2.317 -3.979 1.167 RESID 88 (R): -0.242 -0.227 -2.609 0.722 -2.192 -0.397 RESID 89 (F): 1.126 0.080 1.912 -2.995 -2.711 -1.350 RESID 90 (V): 4.786 -0.807 1.934 -0.829 -2.525 0.494 RESID 91 (K): -1.958 -0.272 -2.014 -2.046 -2.182 0.378 RESID 92 (A): -0.185 -0.219 -3.948 -1.784 -3.618 -0.034 RESID 93 (I): -0.017 -0.397 -0.666 -3.743 -5.652 0.318 RESID 94 (K): -2.846 -0.311 ----- -1.495 -2.353 0.069 RESID 95 (E): -1.891 -0.092 -4.894 -2.768 -1.939 0.464 RESID 96 (E): -1.254 0.161 -3.367 -3.655 -3.555 0.479 RESID 97 (A): -0.144 -0.039 -3.895 -1.577 -3.067 0.831 RESID 98 (E): -1.183 -0.130 -3.178 -2.258 -3.387 -0.112 RESID 99 (K): 3.549 -0.189 -1.987 -0.370 -2.491 0.174 RESID 100 (L): -1.502 0.145 -0.456 -2.839 -2.263 0.129 RESID 101 (K): 1.039 -0.057 0.578 0.700 -0.663 -0.077 RESID 102 (K): 2.851 0.443 0.349 -2.220 -0.278 0.158 RESID 103 (S): -1.919 0.300 3.922 -4.218 -1.788 -0.108 RESID 104 (G): 6.114 ----- 7.665 -1.537 ----- 1.030 RESID 105 (S): -0.289 0.736 5.569 -4.556 -1.065 -0.466 RESID 106 (S): 0.926 0.014 1.701 -2.381 -2.498 0.132 RESID 107 (G): -1.313 ----- 3.258 -2.948 ----- 0.531 RESID 108 (A): 0.393 -0.283 -2.836 -2.903 -2.999 0.072 RESID 109 (F): -2.637 0.307 -0.871 -3.308 -4.203 -0.780 RESID 110 (S): -0.241 0.239 1.562 -2.201 -2.980 0.135 RESID 111 (A): -1.516 0.252 -6.448 -2.617 -2.589 -0.130 RESID 112 (M): 0.874 -0.107 ----- -1.111 -2.735 -0.106 RESID 113 (Y): ----- 0.350 ----- -1.348 -2.253 ----- RESID 114 (D): -0.561 0.012 ----- -2.615 -3.376 0.191 RESID 115 (L): 0.975 0.242 -2.346 -2.247 -1.773 0.343 RESID 116 (M): 2.817 0.006 ----- 0.940 0.718 -0.170 RESID 117 (I): 1.428 -0.051 -1.690 -4.668 -4.827 0.730 RESID 118 (D): 1.060 -0.064 -2.984 -2.577 -2.042 0.534 RESID 119 (V): -8.208 -0.261 1.758 -2.588 -3.375 -0.532 RESID 120 (S): 1.678 -0.238 4.202 -0.991 -1.979 0.191 RESID 121 (K): -2.483 -0.207 ----- -2.096 -4.136 -0.512 RESID 122 (P): ----- 0.174 -1.858 -2.537 -3.950 ----- RESID 123 (L): -5.835 -0.062 -2.227 -2.457 -3.999 -1.055 RESID 124 (E): 2.181 0.226 -4.518 -1.512 -2.527 0.317 RESID 125 (E): 2.822 -0.141 0.031 -1.709 -3.036 -0.305 RESID 126 (I): -9.978 -0.143 5.876 -3.516 -3.599 -1.257 RESID 127 (G): -4.695 ----- 4.758 -2.763 ----- 0.012 RESID 128 (I): 5.390 -0.042 4.789 -3.215 -8.334 0.092 RESID 129 (Q): 3.506 -0.015 2.111 -2.283 -0.371 -1.167 RESID 130 (K): -3.624 -0.022 -1.210 -3.725 -5.519 1.239 RESID 131 (M): 1.811 0.180 -1.162 -2.201 -2.624 -0.408 RESID 132 (T): 5.855 -0.009 0.866 0.213 -3.380 1.913 RESID 133 (G): -0.728 ----- 3.107 -2.372 ----- 0.531 RESID 134 (T): 2.589 ----- 2.036 -1.325 -1.965 0.296 RESID 135 (V): 1.872 -0.192 -0.125 -1.882 -1.716 -0.581 RESID 136 (K): -0.871 0.117 -4.742 -1.692 -1.929 0.826 RESID 137 (E): 0.196 -0.216 -3.885 -1.833 -3.397 0.912 RESID 138 (A): 0.485 -0.019 -4.248 -2.283 -2.301 -0.631 RESID 139 (A): 2.303 -0.320 -2.131 -2.765 -2.535 0.084 RESID 140 (Q): -0.584 -0.328 0.058 -2.333 -3.181 -0.431 RESID 141 (K): -0.658 -0.271 0.152 -1.294 -3.062 -0.504 RESID 142 (T): -6.221 -0.191 ----- -6.958 -0.499 -0.071 RESID 143 (P): ----- 0.257 0.372 -3.430 -1.611 ----- RESID 144 (A): 2.607 -0.330 2.927 -2.467 -3.358 0.218 RESID 145 (T): -5.044 0.407 6.681 -2.622 -1.669 -0.080 RESID 146 (T): -5.685 -0.244 7.984 -4.704 -1.139 0.024 RESID 147 (A): 0.676 -1.019 -3.006 -2.709 -2.914 -0.449 RESID 148 (D): -5.772 -0.146 -2.781 -1.846 -2.093 -0.366 RESID 149 (G): 3.886 ----- 4.144 -2.232 ----- -0.506 RESID 150 (I): -1.699 -0.218 -0.209 -4.022 -6.200 -0.423 RESID 151 (I): -1.293 -0.255 -0.001 -1.225 -2.104 0.723 RESID 152 (A): 0.351 0.039 -5.964 -2.574 -2.674 0.190 RESID 153 (I): 4.113 -0.097 -0.717 -1.897 -0.931 0.986 RESID 154 (A): 1.794 -0.055 -4.886 -2.418 -2.941 1.053 RESID 155 (Q): 0.197 -0.300 -1.089 -3.030 -2.542 1.007 RESID 156 (A): -0.526 0.134 ----- -2.614 -2.505 -0.003 RESID 157 (M): ----- -0.098 -2.459 -5.295 -2.971 ----- RESID 158 (E): 1.481 -0.228 -2.084 -2.409 -1.885 0.486 RESID 159 (D): 0.486 -0.039 -2.742 -2.204 -3.697 0.750 RESID 160 (K): 1.382 0.172 -2.105 -2.519 -4.019 0.132 RESID 161 (L): 0.661 -0.156 -2.661 -1.965 -3.103 0.422 RESID 162 (N): 2.053 -0.107 1.277 -1.577 -3.668 1.251 RESID 163 (N): 3.014 -0.221 -0.993 -0.737 -3.661 0.185 RESID 164 (V): 2.566 -0.034 -1.438 -1.978 -1.989 0.040 RESID 165 (N): 2.828 -0.039 -1.879 -2.090 -0.715 0.916 RESID 166 (K): 1.049 0.153 -2.413 -1.978 -2.956 0.614 RESID 167 (K): -0.440 0.142 -4.966 -2.050 -2.743 -0.392 RESID 168 (Q): -0.308 0.079 -2.764 -3.680 -2.987 0.746 RESID 169 (H): -2.635 -0.342 -0.663 -1.019 -4.563 0.192 RESID 170 (D): 2.358 0.078 -1.447 -2.830 -3.866 0.580 RESID 171 (A): 0.135 -0.093 ----- -2.210 -3.022 0.280 RESID 172 (L): 0.491 -0.029 -3.054 -2.624 -1.277 0.484 RESID 173 (K): 1.654 0.081 -3.101 -3.071 -2.305 -0.800 RESID 174 (N): -2.347 0.049 0.209 -3.479 -2.464 0.092 RESID 175 (L): -0.429 0.174 -2.622 -3.289 -2.014 -0.967 RESID 176 (K): -1.021 0.115 -1.596 -4.270 -2.626 -0.571 RESID 177 (E): 2.382 0.099 -0.798 -4.030 -2.748 0.302 RESID 178 (K): 4.202 0.058 0.239 -2.680 -2.601 0.314 RESID 179 (A): 0.588 -0.018 0.129 -1.549 -3.572 0.130 RESID 180 (K): -1.331 0.042 0.885 -2.721 -2.085 -0.241 RESID 181 (T): 0.874 -0.189 5.719 -1.514 -1.404 -0.361 RESID 182 (A): 2.573 0.077 -1.498 -2.906 -2.053 0.278 RESID 183 (T): 1.306 0.175 5.558 -3.589 -2.354 0.544 RESID 184 (T): -2.040 -0.041 6.047 -3.536 -2.079 -0.095 DATA CS_STAT_INFO N RMS: 2.859 ppm Count: 154 Average Difference: -0.208 +/- 2.861 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 165 Average Difference: 0.035 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 3.108 ppm Count: 146 Average Difference: 0.261 +/- 3.108 ppm DATA CS_STAT_INFO CA RMS: 2.870 ppm Count: 161 Average Difference: 2.503 +/- 1.408 ppm DATA CS_STAT_INFO CB RMS: 2.786 ppm Count: 153 Average Difference: 2.515 +/- 1.203 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 155 Average Difference: -0.160 +/- 0.579 ppm