For BMRB entry 17610: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): N 124.188 124.188 119.005 5.183 RESID 2 (T): HA 3.983 3.983 4.576 -0.593 RESID 2 (T): C 171.971 171.971 172.754 -0.783 RESID 2 (T): CA 63.551 63.551 61.192 2.359 RESID 2 (T): CB 69.619 69.619 70.700 -1.081 RESID 2 (T): H 8.667 8.667 8.412 0.255 RESID 3 (E): N 127.895 127.895 125.257 2.638 RESID 3 (E): HA 5.280 5.280 4.341 0.939 RESID 3 (E): C 175.089 175.089 175.084 0.005 RESID 3 (E): CA 53.636 53.636 56.038 -2.402 RESID 3 (E): CB 32.029 32.029 30.650 1.379 RESID 3 (E): H 8.316 8.316 8.532 -0.216 RESID 4 (Y): N 123.375 123.375 125.820 -2.445 RESID 4 (Y): HA 5.131 5.131 4.602 0.529 RESID 4 (Y): C 174.621 174.621 174.958 -0.337 RESID 4 (Y): CA 56.649 56.649 56.554 0.095 RESID 4 (Y): CB 41.323 41.323 39.401 1.923 RESID 4 (Y): H 8.739 8.739 8.408 0.331 RESID 5 (K): N 125.147 125.147 126.544 -1.397 RESID 5 (K): HA 5.168 5.168 4.481 0.687 RESID 5 (K): C 175.291 175.291 175.188 0.103 RESID 5 (K): CA 55.145 55.145 56.102 -0.957 RESID 5 (K): CB 32.225 32.225 31.663 0.562 RESID 5 (K): H 9.142 9.142 8.826 0.316 RESID 6 (L): N 127.306 127.306 126.871 0.435 RESID 6 (L): HA 4.970 4.970 4.338 0.632 RESID 6 (L): C 175.298 175.298 175.641 -0.343 RESID 6 (L): CA 52.743 52.743 54.166 -1.423 RESID 6 (L): CB 43.063 43.063 42.090 0.973 RESID 6 (L): H 9.150 9.150 8.694 0.456 RESID 7 (V): N 123.170 123.170 126.769 -3.599 RESID 7 (V): HA 4.827 4.827 4.098 0.729 RESID 7 (V): C 174.230 174.230 175.496 -1.266 RESID 7 (V): CB 34.048 34.048 30.670 3.378 RESID 7 (V): H 8.113 8.113 8.088 0.025 RESID 8 (V): N 129.854 129.854 128.296 1.558 RESID 8 (V): HA 4.669 4.669 4.228 0.441 RESID 8 (V): C 175.377 175.377 175.891 -0.514 RESID 8 (V): CA 61.935 61.935 61.287 0.648 RESID 8 (V): CB 32.496 32.496 31.990 0.506 RESID 8 (V): H 8.707 8.707 7.897 0.810 RESID 9 (V): N 121.835 121.835 116.070 5.765 RESID 9 (V): HA 4.616 4.616 4.541 0.075 RESID 9 (V): C 172.824 172.824 174.459 -1.635 RESID 9 (V): CA 58.963 58.963 59.073 -0.110 RESID 9 (V): CB 35.405 35.405 34.282 1.123 RESID 9 (V): H 9.107 9.107 8.046 1.061 RESID 10 (G): N 109.233 109.233 106.868 2.365 RESID 10 (G): C 172.504 172.504 173.434 -0.930 RESID 10 (G): CA 43.848 43.848 45.371 -1.523 RESID 10 (G): H 7.394 7.394 7.658 -0.264 RESID 11 (A): N 123.120 123.120 123.101 0.019 RESID 11 (A): HA 4.547 4.547 4.785 -0.238 RESID 11 (A): C 177.371 177.371 177.682 -0.311 RESID 11 (A): CA 52.236 52.236 53.802 -1.566 RESID 11 (A): CB 19.807 19.807 19.445 0.362 RESID 11 (A): H 9.054 9.054 8.881 0.173 RESID 12 (G): N 107.391 107.391 104.821 2.570 RESID 12 (G): C 176.858 176.858 174.690 2.168 RESID 12 (G): CA 46.465 46.465 45.071 1.394 RESID 12 (G): H 8.694 8.694 8.204 0.490 RESID 13 (G): N 114.596 114.596 108.727 5.869 RESID 13 (G): C 174.661 174.661 175.462 -0.801 RESID 13 (G): CA 46.545 46.545 44.554 1.991 RESID 13 (G): H 8.916 8.916 8.495 0.421 RESID 14 (V): N 113.376 113.376 114.921 -1.545 RESID 14 (V): HA 4.008 4.008 4.156 -0.148 RESID 14 (V): C 174.469 174.469 176.085 -1.616 RESID 14 (V): CA 62.825 62.825 61.222 1.603 RESID 14 (V): CB 31.740 31.740 31.734 0.006 RESID 14 (V): H 7.427 7.427 7.438 -0.011 RESID 15 (G): N 109.392 109.392 105.605 3.787 RESID 15 (G): C 173.254 173.254 175.542 -2.288 RESID 15 (G): CA 45.708 45.708 45.024 0.684 RESID 15 (G): H 8.388 8.388 8.223 0.165 RESID 16 (K): N 124.844 124.844 121.269 3.575 RESID 16 (K): HA 3.537 3.537 3.982 -0.445 RESID 16 (K): C 179.106 179.106 177.598 1.508 RESID 16 (K): CA 60.990 60.990 59.269 1.721 RESID 16 (K): CB 29.967 29.967 32.257 -2.290 RESID 16 (K): H 9.097 9.097 8.364 0.733 RESID 17 (S): N 121.228 121.228 114.493 6.735 RESID 17 (S): HA 4.292 4.292 4.343 -0.051 RESID 17 (S): C 175.697 175.697 176.443 -0.746 RESID 17 (S): CA 61.346 61.346 61.691 -0.345 RESID 17 (S): CB 61.337 61.337 62.386 -1.049 RESID 17 (S): H 9.546 9.546 8.856 0.690 RESID 18 (A): N 126.557 126.557 124.975 1.582 RESID 18 (A): HA 3.946 3.946 3.944 0.002 RESID 18 (A): C 181.834 181.834 179.553 2.281 RESID 18 (A): CA 54.587 54.587 54.511 0.076 RESID 18 (A): CB 18.539 18.539 18.216 0.323 RESID 18 (A): H 9.189 9.189 8.106 1.083 RESID 19 (L): N 121.712 121.712 118.279 3.433 RESID 19 (L): HA 3.878 3.878 4.090 -0.212 RESID 19 (L): C 177.485 177.485 179.402 -1.917 RESID 19 (L): CA 58.729 58.729 58.096 0.633 RESID 19 (L): CB 43.227 43.227 42.075 1.152 RESID 19 (L): H 8.817 8.817 8.335 0.482 RESID 20 (T): N 118.148 118.148 116.708 1.440 RESID 20 (T): HA 3.401 3.401 4.015 -0.614 RESID 20 (T): C 175.714 175.714 176.763 -1.049 RESID 20 (T): CA 68.122 68.122 67.021 1.101 RESID 20 (T): CB 68.196 68.196 68.893 -0.697 RESID 20 (T): H 7.517 7.517 7.606 -0.089 RESID 21 (I): N 121.987 121.987 119.988 1.999 RESID 21 (I): HA 3.302 3.302 3.480 -0.178 RESID 21 (I): C 175.380 175.380 177.887 -2.507 RESID 21 (I): CA 64.278 64.278 63.704 0.574 RESID 21 (I): CB 36.758 36.758 35.917 0.841 RESID 21 (I): H 8.950 8.950 8.125 0.825 RESID 22 (Q): N 121.898 121.898 118.389 3.509 RESID 22 (Q): HA 4.334 4.334 4.102 0.232 RESID 22 (Q): C 179.058 179.058 178.857 0.201 RESID 22 (Q): CA 58.796 58.796 58.381 0.415 RESID 22 (Q): CB 29.752 29.752 28.702 1.050 RESID 22 (Q): H 8.094 8.094 7.511 0.583 RESID 23 (L): N 121.426 121.426 119.767 1.659 RESID 23 (L): HA 3.765 3.765 3.974 -0.209 RESID 23 (L): C 178.155 178.155 177.555 0.600 RESID 23 (L): CA 58.304 58.304 56.397 1.907 RESID 23 (L): CB 40.637 40.637 40.608 0.029 RESID 23 (L): H 7.746 7.746 7.832 -0.086 RESID 24 (I): N 115.325 115.325 117.558 -2.233 RESID 24 (I): HA 3.697 3.697 3.932 -0.235 RESID 24 (I): C 177.421 177.421 177.390 0.031 RESID 24 (I): CA 62.050 62.050 62.260 -0.210 RESID 24 (I): CB 37.183 37.183 37.767 -0.585 RESID 24 (I): H 8.115 8.115 7.460 0.655 RESID 25 (Q): N 117.213 117.213 117.219 -0.006 RESID 25 (Q): HA 4.539 4.539 4.169 0.370 RESID 25 (Q): C 176.149 176.149 175.706 0.443 RESID 25 (Q): CA 55.234 55.234 56.441 -1.207 RESID 25 (Q): CB 30.184 30.184 29.977 0.207 RESID 25 (Q): H 8.887 8.887 7.708 1.179 RESID 26 (N): N 117.820 117.820 116.454 1.366 RESID 26 (N): HA 4.807 4.807 4.259 0.548 RESID 26 (N): C 174.051 174.051 173.382 0.669 RESID 26 (N): CA 54.310 54.310 54.200 0.110 RESID 26 (N): CB 37.184 37.184 36.450 0.734 RESID 26 (N): H 7.982 7.982 8.144 -0.162 RESID 27 (H): N 112.968 112.968 113.808 -0.840 RESID 27 (H): HA 4.889 4.889 4.742 0.147 RESID 27 (H): C 172.514 172.514 172.506 0.008 RESID 27 (H): CA 54.314 54.314 54.845 -0.531 RESID 27 (H): CB 32.616 32.616 30.680 1.936 RESID 27 (H): H 6.804 6.804 7.508 -0.704 RESID 28 (F): N 123.605 123.605 121.437 2.168 RESID 28 (F): HA 4.914 4.914 4.731 0.183 RESID 28 (F): C 174.641 174.641 175.484 -0.843 RESID 28 (F): CA 55.754 55.754 56.752 -0.998 RESID 28 (F): CB 40.573 40.573 40.626 -0.053 RESID 28 (F): H 8.462 8.462 8.526 -0.064 RESID 29 (V): N 126.695 126.695 122.943 3.752 RESID 29 (V): HA 3.911 3.911 3.755 0.156 RESID 29 (V): C 173.764 173.764 175.381 -1.617 RESID 29 (V): CA 61.275 61.275 63.245 -1.970 RESID 29 (V): CB 33.154 33.154 31.332 1.822 RESID 29 (V): H 7.537 7.537 7.889 -0.352 RESID 30 (D): N 123.271 123.271 126.720 -3.449 RESID 30 (D): HA 4.185 4.185 4.705 -0.520 RESID 30 (D): C 176.129 176.129 175.927 0.202 RESID 30 (D): CA 54.662 54.662 54.700 -0.038 RESID 30 (D): CB 41.323 41.323 41.569 -0.246 RESID 30 (D): H 7.618 7.618 8.946 -1.328 RESID 31 (E): N 119.730 119.730 117.142 2.588 RESID 31 (E): HA 4.262 4.262 4.410 -0.148 RESID 31 (E): C 174.901 174.901 175.528 -0.627 RESID 31 (E): CA 56.137 56.137 56.139 -0.002 RESID 31 (E): CB 30.459 30.459 29.506 0.953 RESID 31 (E): H 7.857 7.857 8.092 -0.235 RESID 32 (Y): N 123.296 123.296 119.678 3.618 RESID 32 (Y): HA 4.486 4.486 4.731 -0.245 RESID 32 (Y): C 174.370 174.370 175.347 -0.977 RESID 32 (Y): CA 57.511 57.511 56.102 1.409 RESID 32 (Y): CB 39.199 39.199 38.740 0.459 RESID 32 (Y): H 8.244 8.244 7.981 0.263 RESID 33 (D): N 127.452 127.452 121.109 6.343 RESID 33 (D): HA 4.891 4.891 4.621 0.270 RESID 33 (D): CA 51.207 51.207 54.052 -2.845 RESID 33 (D): CB 41.837 41.837 41.123 0.714 RESID 33 (D): H 8.158 8.158 8.432 -0.274 RESID 34 (P): HA 4.405 4.405 4.111 0.294 RESID 34 (P): C 176.938 176.938 176.124 0.814 RESID 34 (P): CA 63.068 63.068 62.723 0.345 RESID 34 (P): CB 32.089 32.089 30.349 1.740 RESID 35 (S): N 117.575 117.575 117.664 -0.089 RESID 35 (S): HA 4.433 4.433 3.959 0.474 RESID 35 (S): C 174.777 174.777 172.851 1.926 RESID 35 (S): CA 58.346 58.346 59.082 -0.736 RESID 35 (S): CB 63.704 63.704 63.440 0.264 RESID 35 (S): H 8.495 8.495 7.883 0.612 RESID 36 (I): N 123.018 123.018 121.426 1.592 RESID 36 (I): HA 4.219 4.219 4.430 -0.211 RESID 36 (I): C 175.966 175.966 173.983 1.983 RESID 36 (I): CA 61.665 61.665 59.599 2.066 RESID 36 (I): CB 38.745 38.745 39.686 -0.941 RESID 36 (I): H 7.919 7.919 8.110 -0.191 RESID 37 (E): N 124.699 124.699 118.731 5.968 RESID 37 (E): HA 4.381 4.381 4.055 0.326 RESID 37 (E): C 179.069 179.069 176.252 2.817 RESID 37 (E): CA 56.223 56.223 57.036 -0.813 RESID 37 (E): CB 30.616 30.616 29.838 0.778 RESID 37 (E): H 8.201 8.201 8.428 -0.227 RESID 38 (D): N 121.902 121.902 120.037 1.865 RESID 38 (D): HA 4.622 4.622 4.449 0.173 RESID 38 (D): C 174.634 174.634 175.321 -0.687 RESID 38 (D): CA 54.095 54.095 53.950 0.145 RESID 38 (D): CB 41.837 41.837 38.695 3.142 RESID 38 (D): H 8.094 8.094 8.033 0.061 RESID 39 (S): N 114.779 114.779 114.652 0.127 RESID 39 (S): HA 4.923 4.923 4.279 0.644 RESID 39 (S): C 173.339 173.339 173.915 -0.576 RESID 39 (S): CA 57.023 57.023 58.627 -1.604 RESID 39 (S): CB 64.751 64.751 64.174 0.577 RESID 39 (S): H 7.792 7.792 7.833 -0.041 RESID 40 (Y): N 124.235 124.235 119.394 4.841 RESID 40 (Y): HA 4.662 4.662 4.680 -0.018 RESID 40 (Y): C 173.910 173.910 174.068 -0.158 RESID 40 (Y): CA 56.944 56.944 56.242 0.702 RESID 40 (Y): CB 41.323 41.323 41.656 -0.333 RESID 40 (Y): H 8.976 8.976 8.002 0.974 RESID 41 (R): N 121.906 121.906 118.707 3.199 RESID 41 (R): HA 5.802 5.802 5.126 0.676 RESID 41 (R): C 176.150 176.150 174.721 1.429 RESID 41 (R): CA 54.129 54.129 54.786 -0.657 RESID 41 (R): CB 34.105 34.105 32.742 1.363 RESID 41 (R): H 8.238 8.238 8.527 -0.289 RESID 42 (K): N 123.924 123.924 123.998 -0.074 RESID 42 (K): HA 4.508 4.508 4.516 -0.008 RESID 42 (K): C 173.710 173.710 174.976 -1.266 RESID 42 (K): CA 55.651 55.651 54.557 1.094 RESID 42 (K): CB 38.139 38.139 35.613 2.526 RESID 42 (K): H 8.705 8.705 8.545 0.160 RESID 43 (Q): N 130.301 130.301 125.391 4.910 RESID 43 (Q): HA 5.230 5.230 4.684 0.546 RESID 43 (Q): C 175.254 175.254 175.017 0.237 RESID 43 (Q): CA 55.496 55.496 55.517 -0.021 RESID 43 (Q): CB 29.892 29.892 29.366 0.525 RESID 43 (Q): H 8.897 8.897 8.600 0.297 RESID 44 (V): N 122.354 122.354 120.718 1.636 RESID 44 (V): HA 4.772 4.772 4.705 0.067 RESID 44 (V): C 173.116 173.116 173.302 -0.186 RESID 44 (V): CA 59.238 59.238 59.464 -0.226 RESID 44 (V): CB 35.888 35.888 35.229 0.659 RESID 44 (V): H 9.104 9.104 8.868 0.236 RESID 45 (V): N 122.385 122.385 120.621 1.764 RESID 45 (V): HA 4.462 4.462 4.495 -0.033 RESID 45 (V): C 175.450 175.450 175.236 0.214 RESID 45 (V): CA 61.832 61.832 60.425 1.407 RESID 45 (V): CB 32.228 32.228 33.286 -1.058 RESID 45 (V): H 8.100 8.100 8.398 -0.298 RESID 46 (I): N 126.953 126.953 129.882 -2.929 RESID 46 (I): HA 3.995 3.995 3.929 0.066 RESID 46 (I): C 176.424 176.424 175.602 0.822 RESID 46 (I): CA 60.343 60.343 59.870 0.472 RESID 46 (I): CB 40.096 40.096 35.870 4.226 RESID 46 (I): H 8.118 8.118 8.371 -0.253 RESID 47 (D): N 132.206 132.206 127.244 4.962 RESID 47 (D): HA 4.267 4.267 4.281 -0.014 RESID 47 (D): C 176.121 176.121 176.107 0.014 RESID 47 (D): CA 55.267 55.267 55.094 0.173 RESID 47 (D): CB 39.203 39.203 40.204 -1.001 RESID 47 (D): H 9.605 9.605 8.543 1.062 RESID 48 (G): N 104.275 104.275 104.713 -0.438 RESID 48 (G): C 173.219 173.219 173.392 -0.173 RESID 48 (G): CA 45.318 45.318 45.327 -0.009 RESID 48 (G): H 8.332 8.332 8.152 0.180 RESID 49 (E): N 123.384 123.384 119.887 3.497 RESID 49 (E): HA 4.691 4.691 4.614 0.077 RESID 49 (E): C 175.614 175.614 175.310 0.304 RESID 49 (E): CA 54.719 54.719 54.063 0.656 RESID 49 (E): CB 31.803 31.803 30.905 0.898 RESID 49 (E): H 7.684 7.684 8.153 -0.469 RESID 50 (T): N 127.153 127.153 123.101 4.052 RESID 50 (T): HA 4.727 4.727 4.461 0.266 RESID 50 (T): C 173.530 173.530 174.326 -0.796 RESID 50 (T): CA 63.521 63.521 64.674 -1.153 RESID 50 (T): CB 68.478 68.478 68.754 -0.276 RESID 50 (T): H 8.951 8.951 8.764 0.187 RESID 51 (C): N 124.835 124.835 124.841 -0.006 RESID 51 (C): HA 5.086 5.086 5.117 -0.031 RESID 51 (C): C 170.937 170.937 172.987 -2.050 RESID 51 (C): CA 56.423 56.423 58.084 -1.661 RESID 51 (C): CB 31.549 31.549 32.158 -0.609 RESID 51 (C): H 9.424 9.424 9.217 0.207 RESID 52 (L): N 123.111 123.111 121.991 1.120 RESID 52 (L): HA 4.943 4.943 4.661 0.282 RESID 52 (L): C 175.044 175.044 175.774 -0.730 RESID 52 (L): CA 53.372 53.372 54.453 -1.081 RESID 52 (L): CB 44.304 44.304 43.392 0.912 RESID 52 (L): H 8.803 8.803 8.813 -0.010 RESID 53 (L): N 124.540 124.540 124.293 0.247 RESID 53 (L): HA 4.888 4.888 4.850 0.038 RESID 53 (L): C 174.358 174.358 175.240 -0.882 RESID 53 (L): CA 53.490 53.490 53.834 -0.344 RESID 53 (L): CB 42.195 42.195 43.187 -0.992 RESID 53 (L): H 9.054 9.054 9.157 -0.103 RESID 54 (D): N 126.666 126.666 125.635 1.031 RESID 54 (D): HA 5.225 5.225 4.959 0.266 RESID 54 (D): C 174.846 174.846 175.550 -0.704 RESID 54 (D): CA 53.040 53.040 53.577 -0.537 RESID 54 (D): CB 42.622 42.622 40.395 2.227 RESID 54 (D): H 8.739 8.739 8.498 0.241 RESID 55 (I): N 125.100 125.100 124.867 0.233 RESID 55 (I): HA 4.690 4.690 4.383 0.307 RESID 55 (I): C 174.745 174.745 175.073 -0.328 RESID 55 (I): CA 60.331 60.331 60.474 -0.143 RESID 55 (I): CB 39.682 39.682 38.268 1.414 RESID 55 (I): H 9.115 9.115 7.985 1.130 RESID 56 (L): N 131.208 131.208 129.559 1.649 RESID 56 (L): HA 4.667 4.667 4.527 0.140 RESID 56 (L): C 174.063 174.063 174.605 -0.542 RESID 56 (L): CA 53.795 53.795 54.129 -0.334 RESID 56 (L): CB 42.256 42.256 44.495 -2.239 RESID 56 (L): H 9.014 9.014 8.754 0.260 RESID 57 (D): N 128.415 128.415 125.262 3.153 RESID 57 (D): HA 4.783 4.783 4.789 -0.006 RESID 57 (D): C 176.341 176.341 175.581 0.760 RESID 57 (D): CA 52.988 52.988 52.425 0.563 RESID 57 (D): CB 41.837 41.837 41.331 0.506 RESID 57 (D): H 8.657 8.657 8.449 0.208 RESID 58 (T): N 114.950 114.950 114.582 0.368 RESID 58 (T): HA 4.425 4.425 4.240 0.185 RESID 58 (T): C 172.734 172.734 174.894 -2.160 RESID 58 (T): CA 61.488 61.488 60.635 0.853 RESID 58 (T): CB 71.398 71.398 69.825 1.573 RESID 58 (T): H 7.369 7.369 8.000 -0.631 RESID 59 (A): N 123.940 123.940 120.821 3.119 RESID 59 (A): HA 4.764 4.764 4.490 0.274 RESID 59 (A): C 179.480 179.480 178.019 1.461 RESID 59 (A): CA 51.422 51.422 51.171 0.251 RESID 59 (A): CB 20.796 20.796 20.143 0.652 RESID 59 (A): H 8.329 8.329 8.388 -0.059 RESID 60 (G): N 112.527 112.527 106.629 5.898 RESID 60 (G): C 174.938 174.938 173.982 0.956 RESID 60 (G): CA 46.057 46.057 44.742 1.315 RESID 60 (G): H 9.397 9.397 8.289 1.108 RESID 61 (Q): N 120.877 120.877 120.698 0.179 RESID 61 (Q): HA 4.422 4.422 4.087 0.335 RESID 61 (Q): C 176.298 176.298 175.289 1.009 RESID 61 (Q): CA 56.355 56.355 56.657 -0.302 RESID 61 (Q): CB 29.438 29.438 27.360 2.078 RESID 61 (Q): H 8.237 8.237 8.232 0.005 RESID 62 (E): N 123.751 123.751 121.336 2.415 RESID 62 (E): HA 4.208 4.208 4.455 -0.247 RESID 62 (E): C 177.032 177.032 176.020 1.012 RESID 62 (E): CA 57.801 57.801 56.194 1.607 RESID 62 (E): CB 29.834 29.834 30.207 -0.373 RESID 62 (E): H 8.738 8.738 8.336 0.402 RESID 63 (E): N 121.861 121.861 118.291 3.570 RESID 63 (E): HA 4.228 4.228 4.030 0.198 RESID 63 (E): C 176.145 176.145 174.684 1.461 RESID 63 (E): CA 57.026 57.026 57.035 -0.009 RESID 63 (E): CB 30.231 30.231 29.087 1.144 RESID 63 (E): H 8.607 8.607 8.543 0.064 RESID 64 (Y): N 121.801 121.801 120.162 1.639 RESID 64 (Y): HA 4.587 4.587 4.553 0.034 RESID 64 (Y): C 175.965 175.965 175.025 0.940 RESID 64 (Y): CA 58.160 58.160 57.590 0.570 RESID 64 (Y): CB 38.288 38.288 38.672 -0.385 RESID 64 (Y): H 8.225 8.225 8.236 -0.011 RESID 65 (S): N 120.137 120.137 118.053 2.084 RESID 65 (S): HA 4.269 4.269 4.157 0.112 RESID 65 (S): C 174.912 174.912 176.137 -1.225 RESID 65 (S): CA 58.755 58.755 60.501 -1.746 RESID 65 (S): CB 63.755 63.755 63.059 0.696 RESID 65 (S): H 7.884 7.884 8.393 -0.509 RESID 66 (A): N 127.848 127.848 123.837 4.011 RESID 66 (A): HA 4.193 4.193 4.154 0.039 RESID 66 (A): C 179.820 179.820 179.241 0.579 RESID 66 (A): CA 54.595 54.595 54.703 -0.108 RESID 66 (A): CB 18.264 18.264 18.277 -0.014 RESID 66 (A): H 8.706 8.706 8.315 0.391 RESID 67 (M): N 118.448 118.448 115.855 2.593 RESID 67 (M): HA 4.271 4.271 4.097 0.174 RESID 67 (M): C 177.098 177.098 178.025 -0.927 RESID 67 (M): CA 56.915 56.915 56.205 0.710 RESID 67 (M): CB 32.031 32.031 31.611 0.420 RESID 67 (M): H 8.007 8.007 7.646 0.361 RESID 68 (R): N 121.351 121.351 121.070 0.281 RESID 68 (R): HA 3.793 3.793 4.031 -0.238 RESID 68 (R): C 177.730 177.730 178.483 -0.753 RESID 68 (R): CA 59.093 59.093 60.176 -1.083 RESID 68 (R): CB 30.118 30.118 29.887 0.231 RESID 68 (R): H 7.761 7.761 7.571 0.190 RESID 69 (D): N 119.938 119.938 117.381 2.557 RESID 69 (D): HA 4.286 4.286 4.510 -0.224 RESID 69 (D): C 177.998 177.998 178.290 -0.292 RESID 69 (D): CA 57.555 57.555 57.110 0.445 RESID 69 (D): CB 40.401 40.401 40.435 -0.034 RESID 69 (D): H 8.077 8.077 7.803 0.274 RESID 70 (Q): N 119.151 119.151 119.919 -0.768 RESID 70 (Q): HA 4.050 4.050 4.069 -0.019 RESID 70 (Q): C 178.837 178.837 177.845 0.992 RESID 70 (Q): CA 58.920 58.920 58.015 0.905 RESID 70 (Q): CB 28.063 28.063 28.048 0.015 RESID 70 (Q): H 7.789 7.789 7.518 0.271 RESID 71 (Y): N 119.847 119.847 117.965 1.882 RESID 71 (Y): HA 4.548 4.548 4.555 -0.007 RESID 71 (Y): C 178.680 178.680 179.010 -0.330 RESID 71 (Y): CA 58.785 58.785 59.129 -0.344 RESID 71 (Y): CB 36.986 36.986 38.084 -1.098 RESID 71 (Y): H 8.131 8.131 7.540 0.591 RESID 72 (M): N 119.987 119.987 118.721 1.266 RESID 72 (M): HA 4.402 4.402 4.412 -0.010 RESID 72 (M): C 177.008 177.008 178.788 -1.780 RESID 72 (M): CA 59.028 59.028 59.954 -0.926 RESID 72 (M): CB 32.709 32.709 32.228 0.481 RESID 72 (M): H 8.380 8.380 8.522 -0.142 RESID 73 (R): N 117.792 117.792 115.560 2.232 RESID 73 (R): HA 3.914 3.914 4.219 -0.305 RESID 73 (R): C 178.169 178.169 177.659 0.510 RESID 73 (R): CA 59.493 59.493 58.680 0.813 RESID 73 (R): CB 30.100 30.100 30.448 -0.348 RESID 73 (R): H 7.992 7.992 7.739 0.253 RESID 74 (T): N 110.012 110.012 108.826 1.186 RESID 74 (T): HA 4.242 4.242 4.459 -0.217 RESID 74 (T): C 175.640 175.640 175.218 0.422 RESID 74 (T): CA 62.863 62.863 61.924 0.939 RESID 74 (T): CB 69.808 69.808 70.127 -0.319 RESID 74 (T): H 7.718 7.718 7.788 -0.070 RESID 75 (G): N 109.297 109.297 109.827 -0.530 RESID 75 (G): C 172.419 172.419 173.715 -1.296 RESID 75 (G): CA 46.504 46.504 44.295 2.209 RESID 75 (G): H 7.852 7.852 7.616 0.236 RESID 76 (E): N 122.399 122.399 122.917 -0.518 RESID 76 (E): HA 4.523 4.523 4.167 0.356 RESID 76 (E): C 176.409 176.409 176.031 0.378 RESID 76 (E): CA 56.469 56.469 58.014 -1.545 RESID 76 (E): CB 32.049 32.049 30.536 1.513 RESID 76 (E): H 8.879 8.879 8.035 0.844 RESID 77 (G): N 102.282 102.282 103.598 -1.316 RESID 77 (G): C 170.803 170.803 171.438 -0.635 RESID 77 (G): CA 45.453 45.453 44.963 0.490 RESID 77 (G): H 7.192 7.192 7.247 -0.055 RESID 78 (F): N 122.648 122.648 117.034 5.614 RESID 78 (F): HA 5.448 5.448 5.629 -0.181 RESID 78 (F): C 173.734 173.734 174.247 -0.513 RESID 78 (F): CA 57.065 57.065 56.440 0.625 RESID 78 (F): CB 42.997 42.997 43.903 -0.906 RESID 78 (F): H 8.224 8.224 8.279 -0.055 RESID 79 (L): N 127.298 127.298 122.518 4.780 RESID 79 (L): HA 4.690 4.690 5.108 -0.418 RESID 79 (L): C 174.690 174.690 175.312 -0.622 RESID 79 (L): CA 53.981 53.981 53.878 0.103 RESID 79 (L): CB 43.058 43.058 46.007 -2.949 RESID 79 (L): H 9.189 9.189 8.558 0.631 RESID 80 (C): N 125.581 125.581 125.770 -0.189 RESID 80 (C): HA 4.689 4.689 4.529 0.160 RESID 80 (C): C 172.664 172.664 173.571 -0.907 RESID 80 (C): CA 57.767 57.767 58.428 -0.661 RESID 80 (C): CB 27.397 27.397 27.116 0.281 RESID 80 (C): H 8.720 8.720 9.144 -0.424 RESID 81 (V): N 127.252 127.252 127.543 -0.291 RESID 81 (V): HA 4.983 4.983 4.562 0.421 RESID 81 (V): C 175.119 175.119 174.837 0.282 RESID 81 (V): CA 61.275 61.275 61.828 -0.553 RESID 81 (V): CB 33.407 33.407 32.467 0.940 RESID 81 (V): H 9.028 9.028 7.962 1.066 RESID 82 (F): N 125.157 125.157 126.447 -1.290 RESID 82 (F): HA 4.992 4.992 5.095 -0.103 RESID 82 (F): C 171.162 171.162 172.494 -1.332 RESID 82 (F): CA 55.349 55.349 55.228 0.121 RESID 82 (F): CB 40.430 40.430 42.839 -2.409 RESID 82 (F): H 9.306 9.306 8.666 0.640 RESID 83 (A): N 122.321 122.321 125.215 -2.894 RESID 83 (A): HA 5.082 5.082 4.638 0.444 RESID 83 (A): C 179.267 179.267 177.801 1.466 RESID 83 (A): CA 49.635 49.635 49.435 0.200 RESID 83 (A): CB 21.739 21.739 20.269 1.470 RESID 83 (A): H 8.692 8.692 8.256 0.436 RESID 84 (I): N 114.459 114.459 118.255 -3.796 RESID 84 (I): HA 4.054 4.054 3.553 0.501 RESID 84 (I): C 174.164 174.164 176.664 -2.500 RESID 84 (I): CA 63.169 63.169 64.010 -0.841 RESID 84 (I): CB 38.174 38.174 37.699 0.475 RESID 84 (I): H 8.461 8.461 7.301 1.160 RESID 85 (N): N 118.240 118.240 115.999 2.241 RESID 85 (N): HA 5.049 5.049 4.750 0.299 RESID 85 (N): C 174.583 174.583 175.090 -0.507 RESID 85 (N): CA 52.161 52.161 54.823 -2.662 RESID 85 (N): CB 38.132 38.132 38.681 -0.548 RESID 85 (N): H 7.906 7.906 8.470 -0.564 RESID 86 (N): N 120.345 120.345 117.159 3.186 RESID 86 (N): HA 5.080 5.080 4.911 0.169 RESID 86 (N): C 175.090 175.090 175.555 -0.465 RESID 86 (N): CA 52.041 52.041 51.945 0.096 RESID 86 (N): CB 39.203 39.203 39.109 0.094 RESID 86 (N): H 7.931 7.931 7.763 0.168 RESID 87 (T): N 125.665 125.665 121.533 4.132 RESID 87 (T): HA 3.772 3.772 4.211 -0.439 RESID 87 (T): C 176.012 176.012 176.099 -0.087 RESID 87 (T): CA 66.753 66.753 65.849 0.904 RESID 87 (T): CB 68.400 68.400 69.074 -0.674 RESID 87 (T): H 9.272 9.272 8.791 0.481 RESID 88 (K): N 125.404 125.404 121.846 3.558 RESID 88 (K): HA 4.186 4.186 4.114 0.072 RESID 88 (K): C 178.027 178.027 178.599 -0.572 RESID 88 (K): CA 59.359 59.359 60.089 -0.730 RESID 88 (K): CB 31.292 31.292 32.430 -1.138 RESID 88 (K): H 8.456 8.456 8.310 0.146 RESID 89 (S): N 115.491 115.491 115.564 -0.073 RESID 89 (S): HA 4.188 4.188 4.741 -0.553 RESID 89 (S): C 175.751 175.751 176.489 -0.738 RESID 89 (S): CA 61.751 61.751 61.453 0.298 RESID 89 (S): CB 63.530 63.530 62.511 1.019 RESID 89 (S): H 7.970 7.970 7.725 0.245 RESID 90 (F): N 125.899 125.899 121.603 4.296 RESID 90 (F): HA 4.037 4.037 4.276 -0.239 RESID 90 (F): C 177.267 177.267 176.882 0.385 RESID 90 (F): CA 59.688 59.688 60.870 -1.183 RESID 90 (F): CB 40.175 40.175 39.151 1.024 RESID 90 (F): H 7.419 7.419 8.026 -0.607 RESID 91 (E): N 122.834 122.834 117.856 4.978 RESID 91 (E): HA 3.787 3.787 4.055 -0.268 RESID 91 (E): C 179.628 179.628 178.363 1.265 RESID 91 (E): CA 59.004 59.004 59.465 -0.461 RESID 91 (E): CB 29.261 29.261 29.852 -0.591 RESID 91 (E): H 8.449 8.449 7.755 0.694 RESID 92 (D): N 118.617 118.617 119.324 -0.707 RESID 92 (D): HA 4.553 4.553 4.328 0.225 RESID 92 (D): C 177.582 177.582 178.805 -1.223 RESID 92 (D): CA 56.171 56.171 56.806 -0.635 RESID 92 (D): CB 41.184 41.184 40.200 0.984 RESID 92 (D): H 8.492 8.492 8.040 0.452 RESID 93 (I): N 121.939 121.939 119.545 2.394 RESID 93 (I): HA 3.954 3.954 4.086 -0.132 RESID 93 (I): C 177.442 177.442 177.496 -0.054 RESID 93 (I): CA 62.370 62.370 63.363 -0.993 RESID 93 (I): CB 34.570 34.570 36.753 -2.183 RESID 93 (I): H 7.583 7.583 8.649 -1.066 RESID 94 (H): N 118.387 118.387 119.488 -1.101 RESID 94 (H): HA 4.273 4.273 4.298 -0.025 RESID 94 (H): C 177.345 177.345 176.890 0.455 RESID 94 (H): CA 60.090 60.090 59.587 0.503 RESID 94 (H): CB 30.512 30.512 30.220 0.292 RESID 94 (H): H 7.799 7.799 7.418 0.381 RESID 95 (Q): N 117.673 117.673 118.760 -1.087 RESID 95 (Q): HA 3.941 3.941 3.749 0.192 RESID 95 (Q): C 179.155 179.155 178.265 0.890 RESID 95 (Q): CA 58.371 58.371 58.003 0.368 RESID 95 (Q): CB 27.807 27.807 27.463 0.344 RESID 95 (Q): H 7.468 7.468 7.641 -0.173 RESID 96 (Y): N 120.407 120.407 120.539 -0.132 RESID 96 (Y): HA 4.064 4.064 3.975 0.089 RESID 96 (Y): C 177.660 177.660 177.761 -0.101 RESID 96 (Y): CA 62.847 62.847 61.269 1.578 RESID 96 (Y): CB 37.795 37.795 38.046 -0.251 RESID 96 (Y): H 7.600 7.600 8.429 -0.829 RESID 97 (R): N 119.974 119.974 119.044 0.930 RESID 97 (R): HA 3.616 3.616 3.689 -0.073 RESID 97 (R): C 177.618 177.618 178.046 -0.428 RESID 97 (R): CA 59.938 59.938 59.451 0.487 RESID 97 (R): CB 28.599 28.599 29.521 -0.922 RESID 97 (R): H 8.395 8.395 7.654 0.741 RESID 98 (E): N 118.351 118.351 117.671 0.680 RESID 98 (E): HA 3.781 3.781 3.852 -0.071 RESID 98 (E): C 178.982 178.982 178.972 0.010 RESID 98 (E): CA 58.900 58.900 59.139 -0.239 RESID 98 (E): CB 29.435 29.435 28.877 0.558 RESID 98 (E): H 7.970 7.970 7.548 0.422 RESID 99 (Q): N 121.350 121.350 117.902 3.448 RESID 99 (Q): HA 3.946 3.946 4.050 -0.104 RESID 99 (Q): C 177.701 177.701 178.310 -0.609 RESID 99 (Q): CA 59.037 59.037 58.502 0.535 RESID 99 (Q): CB 27.938 27.938 28.569 -0.631 RESID 99 (Q): H 7.907 7.907 7.496 0.411 RESID 100 (I): N 121.310 121.310 120.552 0.758 RESID 100 (I): HA 3.177 3.177 3.364 -0.187 RESID 100 (I): C 177.199 177.199 177.734 -0.535 RESID 100 (I): CA 65.682 65.682 65.002 0.680 RESID 100 (I): CB 37.874 37.874 37.408 0.466 RESID 100 (I): H 7.920 7.920 7.399 0.521 RESID 101 (K): N 118.584 118.584 119.132 -0.548 RESID 101 (K): HA 3.951 3.951 4.137 -0.186 RESID 101 (K): C 179.476 179.476 179.290 0.186 RESID 101 (K): CA 59.571 59.571 59.440 0.131 RESID 101 (K): CB 32.227 32.227 31.899 0.328 RESID 101 (K): H 7.782 7.782 7.634 0.148 RESID 102 (R): N 119.152 119.152 119.207 -0.055 RESID 102 (R): HA 4.082 4.082 3.992 0.090 RESID 102 (R): C 179.582 179.582 178.474 1.108 RESID 102 (R): CA 58.946 58.946 59.229 -0.283 RESID 102 (R): CB 30.097 30.097 30.222 -0.125 RESID 102 (R): H 7.777 7.777 7.236 0.541 RESID 103 (V): N 119.544 119.544 119.624 -0.080 RESID 103 (V): HA 3.837 3.837 3.734 0.103 RESID 103 (V): C 177.919 177.919 177.932 -0.013 RESID 103 (V): CA 65.393 65.393 65.674 -0.281 RESID 103 (V): CB 31.599 31.599 31.361 0.238 RESID 103 (V): H 8.282 8.282 7.653 0.629 RESID 104 (K): N 117.592 117.592 117.745 -0.153 RESID 104 (K): HA 4.269 4.269 4.206 0.063 RESID 104 (K): C 175.878 175.878 176.425 -0.547 RESID 104 (K): CA 54.797 54.797 56.191 -1.394 RESID 104 (K): CB 30.687 30.687 32.103 -1.416 RESID 104 (K): H 8.117 8.117 8.084 0.033 RESID 105 (D): N 122.118 122.118 117.375 4.743 RESID 105 (D): HA 4.306 4.306 4.426 -0.120 RESID 105 (D): C 174.496 174.496 175.163 -0.667 RESID 105 (D): CA 54.442 54.442 55.075 -0.633 RESID 105 (D): CB 39.792 39.792 39.697 0.095 RESID 105 (D): H 7.958 7.958 7.880 0.078 RESID 106 (S): N 110.372 110.372 112.007 -1.635 RESID 106 (S): HA 4.565 4.565 4.555 0.010 RESID 106 (S): C 172.985 172.985 173.157 -0.172 RESID 106 (S): CA 56.779 56.779 57.980 -1.201 RESID 106 (S): CB 65.259 65.259 64.815 0.444 RESID 106 (S): H 7.539 7.539 7.630 -0.091 RESID 107 (D): N 123.301 123.301 123.744 -0.443 RESID 107 (D): HA 4.665 4.665 4.422 0.243 RESID 107 (D): C 176.066 176.066 175.311 0.755 RESID 107 (D): CA 54.267 54.267 55.451 -1.184 RESID 107 (D): CB 41.837 41.837 41.128 0.709 RESID 107 (D): H 8.385 8.385 8.627 -0.242 RESID 108 (D): N 122.347 122.347 122.120 0.227 RESID 108 (D): HA 4.882 4.882 4.550 0.332 RESID 108 (D): C 174.386 174.386 174.974 -0.588 RESID 108 (D): CA 53.143 53.143 54.462 -1.319 RESID 108 (D): CB 41.323 41.323 39.713 1.610 RESID 108 (D): H 8.404 8.404 8.160 0.244 RESID 109 (V): N 123.609 123.609 123.666 -0.057 RESID 109 (V): HA 4.337 4.337 4.326 0.011 RESID 109 (V): CA 58.984 58.984 58.656 0.328 RESID 109 (V): CB 34.932 34.932 35.425 -0.493 RESID 109 (V): H 7.649 7.649 7.579 0.070 RESID 110 (P): HA 4.430 4.430 4.518 -0.088 RESID 110 (P): C 175.942 175.942 175.794 0.148 RESID 110 (P): CA 63.872 63.872 62.928 0.944 RESID 110 (P): CB 32.120 32.120 30.907 1.213 RESID 111 (M): N 124.020 124.020 120.326 3.694 RESID 111 (M): HA 5.777 5.777 5.508 0.269 RESID 111 (M): C 173.737 173.737 173.923 -0.186 RESID 111 (M): CA 55.094 55.094 54.727 0.367 RESID 111 (M): CB 37.889 37.889 37.286 0.603 RESID 111 (M): H 8.274 8.274 7.959 0.315 RESID 112 (V): N 118.747 118.747 116.435 2.312 RESID 112 (V): HA 4.341 4.341 4.506 -0.165 RESID 112 (V): C 173.171 173.171 173.540 -0.369 RESID 112 (V): CA 60.943 60.943 60.860 0.083 RESID 112 (V): CB 37.030 37.030 36.736 0.294 RESID 112 (V): H 8.119 8.119 8.391 -0.272 RESID 113 (L): N 129.931 129.931 128.378 1.553 RESID 113 (L): HA 5.157 5.157 5.183 -0.026 RESID 113 (L): C 173.496 173.496 174.900 -1.404 RESID 113 (L): CA 53.828 53.828 53.136 0.692 RESID 113 (L): CB 43.876 43.876 43.365 0.511 RESID 113 (L): H 8.918 8.918 8.324 0.594 RESID 114 (V): N 129.371 129.371 127.847 1.524 RESID 114 (V): HA 5.117 5.117 5.153 -0.036 RESID 114 (V): C 173.667 173.667 175.539 -1.872 RESID 114 (V): CA 60.124 60.124 60.478 -0.354 RESID 114 (V): CB 35.225 35.225 34.431 0.794 RESID 114 (V): H 9.173 9.173 9.143 0.030 RESID 115 (G): N 115.789 115.789 112.177 3.612 RESID 115 (G): C 171.603 171.603 173.723 -2.120 RESID 115 (G): CA 45.256 45.256 43.900 1.356 RESID 115 (G): H 8.046 8.046 8.952 -0.906 RESID 116 (N): N 122.349 122.349 123.512 -1.163 RESID 116 (N): HA 5.620 5.620 4.671 0.949 RESID 116 (N): C 174.732 174.732 175.307 -0.575 RESID 116 (N): CA 51.492 51.492 52.868 -1.377 RESID 116 (N): CB 41.323 41.323 40.149 1.174 RESID 116 (N): H 8.756 8.756 7.830 0.926 RESID 117 (K): N 113.297 113.297 115.371 -2.074 RESID 117 (K): HA 4.280 4.280 4.046 0.234 RESID 117 (K): C 177.324 177.324 175.644 1.680 RESID 117 (K): CA 57.273 57.273 57.413 -0.140 RESID 117 (K): CB 29.775 29.775 29.526 0.249 RESID 117 (K): H 7.342 7.342 8.751 -1.409 RESID 118 (C): N 115.340 115.340 118.617 -3.277 RESID 118 (C): HA 4.292 4.292 4.361 -0.069 RESID 118 (C): C 173.325 173.325 174.407 -1.082 RESID 118 (C): CA 60.698 60.698 58.799 1.899 RESID 118 (C): CB 26.387 26.387 27.117 -0.731 RESID 118 (C): H 8.763 8.763 8.051 0.712 RESID 119 (D): N 118.603 118.603 118.736 -0.133 RESID 119 (D): HA 4.476 4.476 4.578 -0.102 RESID 119 (D): C 175.464 175.464 176.103 -0.639 RESID 119 (D): CA 53.951 53.951 53.992 -0.041 RESID 119 (D): CB 41.323 41.323 40.089 1.234 RESID 119 (D): H 8.613 8.613 8.110 0.503 RESID 120 (L): N 122.098 122.098 121.781 0.317 RESID 120 (L): HA 4.241 4.241 4.179 0.062 RESID 120 (L): C 176.420 176.420 177.292 -0.872 RESID 120 (L): CA 54.723 54.723 55.138 -0.415 RESID 120 (L): CB 41.837 41.837 42.537 -0.700 RESID 120 (L): H 7.802 7.802 7.840 -0.038 RESID 121 (A): N 123.959 123.959 124.382 -0.423 RESID 121 (A): HA 4.214 4.214 4.373 -0.160 RESID 121 (A): C 178.717 178.717 176.456 2.261 RESID 121 (A): CA 53.179 53.179 52.235 0.944 RESID 121 (A): CB 18.871 18.871 18.902 -0.031 RESID 121 (A): H 8.160 8.160 8.365 -0.205 RESID 122 (A): N 123.078 123.078 121.923 1.155 RESID 122 (A): HA 4.524 4.524 4.517 0.007 RESID 122 (A): C 175.272 175.272 176.053 -0.781 RESID 122 (A): CA 51.259 51.259 51.553 -0.294 RESID 122 (A): CB 17.623 17.623 19.188 -1.565 RESID 122 (A): H 7.698 7.698 7.791 -0.093 RESID 123 (R): N 121.454 121.454 119.775 1.679 RESID 123 (R): HA 4.093 4.093 4.312 -0.219 RESID 123 (R): C 176.271 176.271 175.885 0.386 RESID 123 (R): CA 55.596 55.596 55.808 -0.212 RESID 123 (R): CB 32.696 32.696 30.421 2.275 RESID 123 (R): H 7.992 7.992 7.967 0.025 RESID 124 (T): N 115.617 115.617 113.186 2.431 RESID 124 (T): HA 4.564 4.564 4.449 0.115 RESID 124 (T): C 174.119 174.119 175.141 -1.022 RESID 124 (T): CA 61.746 61.746 62.217 -0.471 RESID 124 (T): CB 69.094 69.094 70.187 -1.093 RESID 124 (T): H 9.145 9.145 8.951 0.194 RESID 125 (V): N 125.688 125.688 125.206 0.482 RESID 125 (V): HA 4.015 4.015 4.088 -0.073 RESID 125 (V): C 175.658 175.658 175.400 0.258 RESID 125 (V): CA 61.373 61.373 62.217 -0.844 RESID 125 (V): CB 33.147 33.147 31.640 1.507 RESID 125 (V): H 7.618 7.618 8.082 -0.464 RESID 126 (E): N 128.319 128.319 125.928 2.391 RESID 126 (E): HA 4.228 4.228 4.394 -0.166 RESID 126 (E): C 177.986 177.986 177.524 0.462 RESID 126 (E): CA 56.323 56.323 56.322 0.001 RESID 126 (E): CB 30.158 30.158 30.297 -0.139 RESID 126 (E): H 8.727 8.727 8.186 0.541 RESID 127 (S): N 122.970 122.970 115.963 7.007 RESID 127 (S): HA 4.074 4.074 4.277 -0.203 RESID 127 (S): C 176.633 176.633 176.091 0.542 RESID 127 (S): CA 62.598 62.598 61.123 1.474 RESID 127 (S): CB 62.511 62.511 63.093 -0.582 RESID 127 (S): H 9.421 9.421 8.929 0.492 RESID 128 (R): N 119.141 119.141 122.051 -2.910 RESID 128 (R): HA 4.028 4.028 3.967 0.061 RESID 128 (R): C 177.739 177.739 178.078 -0.339 RESID 128 (R): CA 58.785 58.785 58.777 0.008 RESID 128 (R): CB 29.752 29.752 29.273 0.479 RESID 128 (R): H 8.675 8.675 8.372 0.303 RESID 129 (Q): N 118.050 118.050 118.601 -0.551 RESID 129 (Q): HA 4.091 4.091 3.915 0.176 RESID 129 (Q): C 179.009 179.009 177.828 1.181 RESID 129 (Q): CA 58.389 58.389 58.894 -0.505 RESID 129 (Q): CB 28.916 28.916 28.075 0.842 RESID 129 (Q): H 6.796 6.796 7.726 -0.930 RESID 130 (A): N 124.769 124.769 120.722 4.047 RESID 130 (A): HA 3.933 3.933 3.795 0.138 RESID 130 (A): C 178.155 178.155 179.619 -1.464 RESID 130 (A): CA 54.760 54.760 54.562 0.198 RESID 130 (A): CB 18.546 18.546 17.594 0.952 RESID 130 (A): H 7.017 7.017 7.359 -0.342 RESID 131 (Q): N 119.215 119.215 117.209 2.006 RESID 131 (Q): HA 3.720 3.720 3.812 -0.092 RESID 131 (Q): C 179.387 179.387 177.797 1.590 RESID 131 (Q): CA 58.815 58.815 59.165 -0.350 RESID 131 (Q): CB 28.503 28.503 28.560 -0.057 RESID 131 (Q): H 8.602 8.602 7.897 0.705 RESID 132 (D): N 121.298 121.298 121.641 -0.343 RESID 132 (D): HA 4.371 4.371 4.300 0.071 RESID 132 (D): C 178.855 178.855 178.614 0.241 RESID 132 (D): CA 57.425 57.425 57.180 0.245 RESID 132 (D): CB 40.860 40.860 40.499 0.361 RESID 132 (D): H 8.203 8.203 7.638 0.565 RESID 133 (L): N 124.786 124.786 119.350 5.436 RESID 133 (L): HA 3.888 3.888 3.569 0.319 RESID 133 (L): C 178.953 178.953 178.781 0.172 RESID 133 (L): CA 57.827 57.827 57.496 0.331 RESID 133 (L): CB 41.837 41.837 41.588 0.249 RESID 133 (L): H 7.485 7.485 7.402 0.083 RESID 134 (A): N 123.038 123.038 120.660 2.378 RESID 134 (A): HA 3.783 3.783 4.075 -0.292 RESID 134 (A): C 179.902 179.902 179.300 0.602 RESID 134 (A): CA 55.832 55.832 55.184 0.648 RESID 134 (A): CB 18.120 18.120 18.444 -0.324 RESID 134 (A): H 8.426 8.426 7.561 0.865 RESID 135 (R): N 119.537 119.537 118.120 1.417 RESID 135 (R): HA 4.194 4.194 4.146 0.048 RESID 135 (R): C 180.037 180.037 178.197 1.840 RESID 135 (R): CA 59.331 59.331 58.653 0.678 RESID 135 (R): CB 29.864 29.864 29.999 -0.135 RESID 135 (R): H 8.459 8.459 8.516 -0.057 RESID 136 (S): N 118.958 118.958 114.530 4.428 RESID 136 (S): HA 4.277 4.277 4.258 0.019 RESID 136 (S): C 176.127 176.127 176.015 0.112 RESID 136 (S): CA 61.509 61.509 60.542 0.967 RESID 136 (S): CB 62.529 62.529 63.345 -0.816 RESID 136 (S): H 7.944 7.944 7.935 0.009 RESID 137 (Y): N 121.309 121.309 118.283 3.026 RESID 137 (Y): HA 4.907 4.907 4.593 0.314 RESID 137 (Y): C 176.279 176.279 176.102 0.177 RESID 137 (Y): CA 54.737 54.737 57.832 -3.095 RESID 137 (Y): CB 38.830 38.830 38.910 -0.080 RESID 137 (Y): H 7.623 7.623 7.808 -0.185 RESID 138 (G): N 112.193 112.193 107.887 4.306 RESID 138 (G): C 175.077 175.077 174.528 0.549 RESID 138 (G): CA 46.439 46.439 45.593 0.846 RESID 138 (G): H 8.328 8.328 7.523 0.805 RESID 139 (I): N 114.227 114.227 116.175 -1.948 RESID 139 (I): HA 5.241 5.241 4.697 0.544 RESID 139 (I): CA 58.420 58.420 57.834 0.586 RESID 139 (I): CB 38.543 38.543 38.834 -0.291 RESID 139 (I): H 8.059 8.059 7.706 0.353 RESID 140 (P): HA 4.627 4.627 4.491 0.136 RESID 140 (P): C 174.570 174.570 175.223 -0.653 RESID 140 (P): CA 62.362 62.362 62.426 -0.064 RESID 140 (P): CB 33.057 33.057 32.627 0.430 RESID 141 (Y): N 121.135 121.135 121.333 -0.198 RESID 141 (Y): HA 5.997 5.997 5.600 0.397 RESID 141 (Y): C 174.492 174.492 174.662 -0.170 RESID 141 (Y): CA 54.912 54.912 56.122 -1.210 RESID 141 (Y): CB 40.972 40.972 40.635 0.337 RESID 141 (Y): H 8.252 8.252 8.377 -0.125 RESID 142 (I): N 131.362 131.362 128.440 2.922 RESID 142 (I): HA 3.948 3.948 4.250 -0.302 RESID 142 (I): C 172.977 172.977 174.195 -1.218 RESID 142 (I): CA 59.383 59.383 59.753 -0.370 RESID 142 (I): CB 42.260 42.260 42.060 0.200 RESID 142 (I): H 8.495 8.495 8.532 -0.037 RESID 143 (E): N 125.874 125.874 122.945 2.929 RESID 143 (E): HA 4.788 4.788 4.663 0.125 RESID 143 (E): C 176.128 176.128 175.231 0.897 RESID 143 (E): CA 55.647 55.647 55.503 0.144 RESID 143 (E): CB 29.727 29.727 32.216 -2.489 RESID 143 (E): H 7.827 7.827 8.522 -0.695 RESID 144 (T): N 113.629 113.629 114.006 -0.377 RESID 144 (T): HA 5.081 5.081 5.365 -0.284 RESID 144 (T): C 176.136 176.136 173.276 2.860 RESID 144 (T): CA 59.464 59.464 59.583 -0.119 RESID 144 (T): CB 73.639 73.639 72.286 1.353 RESID 144 (T): H 8.800 8.800 8.037 0.763 RESID 145 (S): N 113.706 113.706 114.217 -0.511 RESID 145 (S): HA 4.883 4.883 5.287 -0.404 RESID 145 (S): C 175.707 175.707 174.283 1.424 RESID 145 (S): CA 57.438 57.438 56.523 0.915 RESID 145 (S): CB 64.470 64.470 66.126 -1.656 RESID 145 (S): H 8.807 8.807 8.151 0.656 RESID 146 (A): N 133.500 133.500 128.305 5.195 RESID 146 (A): HA 3.890 3.890 4.191 -0.301 RESID 146 (A): C 175.632 175.632 177.637 -2.005 RESID 146 (A): CA 54.416 54.416 54.586 -0.170 RESID 146 (A): CB 18.605 18.605 18.827 -0.222 RESID 146 (A): H 9.134 9.134 9.042 0.092 RESID 147 (K): N 117.223 117.223 116.363 0.860 RESID 147 (K): HA 2.616 2.616 4.164 -1.548 RESID 147 (K): C 177.045 177.045 177.346 -0.301 RESID 147 (K): CA 58.119 58.119 58.470 -0.351 RESID 147 (K): CB 33.956 33.956 32.509 1.447 RESID 147 (K): H 7.042 7.042 8.548 -1.506 RESID 148 (T): N 107.404 107.404 108.184 -0.780 RESID 148 (T): HA 4.157 4.157 4.237 -0.080 RESID 148 (T): C 175.979 175.979 175.323 0.656 RESID 148 (T): CA 61.489 61.489 62.530 -1.041 RESID 148 (T): CB 69.911 69.911 69.435 0.476 RESID 148 (T): H 7.721 7.721 7.630 0.091 RESID 149 (R): N 119.268 119.268 120.633 -1.365 RESID 149 (R): HA 3.476 3.476 4.008 -0.532 RESID 149 (R): C 175.481 175.481 173.973 1.508 RESID 149 (R): CA 59.653 59.653 56.904 2.748 RESID 149 (R): CB 30.445 30.445 28.334 2.111 RESID 149 (R): H 7.814 7.814 8.072 -0.258 RESID 150 (Q): N 125.391 125.391 121.776 3.615 RESID 150 (Q): HA 4.065 4.065 4.508 -0.443 RESID 150 (Q): C 177.007 177.007 176.032 0.975 RESID 150 (Q): CA 57.433 57.433 55.064 2.369 RESID 150 (Q): CB 28.472 28.472 30.682 -2.210 RESID 150 (Q): H 7.833 7.833 7.630 0.203 RESID 151 (G): N 116.380 116.380 113.713 2.667 RESID 151 (G): C 173.581 173.581 174.738 -1.157 RESID 151 (G): CA 46.945 46.945 46.417 0.528 RESID 151 (G): H 8.936 8.936 9.034 -0.098 RESID 152 (V): N 121.822 121.822 119.614 2.208 RESID 152 (V): HA 3.221 3.221 3.547 -0.326 RESID 152 (V): C 177.006 177.006 177.680 -0.674 RESID 152 (V): CA 68.314 68.314 66.222 2.093 RESID 152 (V): CB 31.473 31.473 31.950 -0.477 RESID 152 (V): H 7.099 7.099 7.979 -0.880 RESID 153 (E): N 118.087 118.087 118.279 -0.192 RESID 153 (E): HA 3.305 3.305 3.886 -0.581 RESID 153 (E): C 177.163 177.163 178.379 -1.216 RESID 153 (E): CA 60.407 60.407 59.928 0.479 RESID 153 (E): CB 28.787 28.787 28.549 0.238 RESID 153 (E): H 8.271 8.271 8.714 -0.443 RESID 154 (D): N 117.624 117.624 118.760 -1.136 RESID 154 (D): HA 4.205 4.205 4.578 -0.373 RESID 154 (D): C 179.366 179.366 177.796 1.570 RESID 154 (D): CA 57.288 57.288 57.505 -0.217 RESID 154 (D): CB 40.040 40.040 40.766 -0.725 RESID 154 (D): H 8.145 8.145 8.625 -0.480 RESID 155 (A): N 125.270 125.270 121.612 3.658 RESID 155 (A): HA 3.749 3.749 4.067 -0.318 RESID 155 (A): C 177.684 177.684 179.576 -1.892 RESID 155 (A): CA 56.295 56.295 54.701 1.594 RESID 155 (A): CB 17.397 17.397 18.405 -1.008 RESID 155 (A): H 8.603 8.603 7.324 1.279 RESID 156 (F): N 113.772 113.772 118.320 -4.548 RESID 156 (F): HA 3.912 3.912 4.071 -0.159 RESID 156 (F): C 177.975 177.975 177.838 0.137 RESID 156 (F): CA 62.851 62.851 62.232 0.619 RESID 156 (F): CB 39.472 39.472 38.668 0.804 RESID 156 (F): H 7.236 7.236 7.434 -0.198 RESID 157 (Y): N 120.499 120.499 117.344 3.155 RESID 157 (Y): HA 4.355 4.355 4.104 0.251 RESID 157 (Y): C 179.097 179.097 178.226 0.871 RESID 157 (Y): CA 58.309 58.309 60.826 -2.517 RESID 157 (Y): CB 35.012 35.012 37.260 -2.248 RESID 157 (Y): H 9.573 9.573 8.539 1.034 RESID 158 (T): N 118.206 118.206 115.655 2.551 RESID 158 (T): HA 3.903 3.903 3.909 -0.006 RESID 158 (T): C 175.656 175.656 176.426 -0.770 RESID 158 (T): CA 67.484 67.484 66.623 0.861 RESID 158 (T): CB 67.819 67.819 68.508 -0.689 RESID 158 (T): H 8.538 8.538 7.670 0.868 RESID 159 (L): N 122.864 122.864 121.664 1.200 RESID 159 (L): HA 3.871 3.871 4.064 -0.193 RESID 159 (L): C 177.513 177.513 178.084 -0.571 RESID 159 (L): CA 57.991 57.991 58.337 -0.346 RESID 159 (L): CB 40.181 40.181 40.916 -0.735 RESID 159 (L): H 7.232 7.232 7.781 -0.549 RESID 160 (V): N 120.322 120.322 117.737 2.585 RESID 160 (V): HA 3.045 3.045 3.401 -0.356 RESID 160 (V): C 177.474 177.474 178.344 -0.870 RESID 160 (V): CA 67.389 67.389 65.905 1.484 RESID 160 (V): CB 30.944 30.944 30.290 0.654 RESID 160 (V): H 7.517 7.517 7.477 0.040 RESID 161 (R): N 120.151 120.151 119.354 0.797 RESID 161 (R): HA 3.772 3.772 4.042 -0.270 RESID 161 (R): C 179.030 179.030 178.909 0.121 RESID 161 (R): CA 60.935 60.935 58.769 2.167 RESID 161 (R): CB 29.586 29.586 29.089 0.497 RESID 161 (R): H 8.044 8.044 7.324 0.720 RESID 162 (E): N 119.201 119.201 119.893 -0.692 RESID 162 (E): HA 4.050 4.050 4.096 -0.046 RESID 162 (E): C 179.805 179.805 179.261 0.544 RESID 162 (E): CA 58.867 58.867 59.390 -0.523 RESID 162 (E): CB 30.330 30.330 29.464 0.866 RESID 162 (E): H 8.171 8.171 7.664 0.507 RESID 163 (I): N 123.244 123.244 119.843 3.401 RESID 163 (I): HA 3.583 3.583 3.721 -0.138 RESID 163 (I): C 178.906 178.906 178.829 0.077 RESID 163 (I): CA 66.023 66.023 65.569 0.454 RESID 163 (I): CB 38.204 38.204 37.772 0.432 RESID 163 (I): H 8.174 8.174 7.994 0.180 RESID 164 (R): N 119.842 119.842 119.676 0.166 RESID 164 (R): HA 4.140 4.140 4.022 0.118 RESID 164 (R): C 177.532 177.532 178.714 -1.182 RESID 164 (R): CA 58.944 58.944 59.450 -0.506 RESID 164 (R): CB 31.206 31.206 30.130 1.076 RESID 164 (R): H 8.405 8.405 8.030 0.375 RESID 165 (Q): N 116.762 116.762 115.442 1.320 RESID 165 (Q): HA 4.343 4.343 4.140 0.203 RESID 165 (Q): C 175.218 175.218 176.508 -1.290 RESID 165 (Q): CA 56.100 56.100 57.888 -1.788 RESID 165 (Q): CB 29.236 29.236 29.329 -0.093 RESID 165 (Q): H 7.646 7.646 7.855 -0.209 N HA C CA CB H RESID 3 (E): 2.638 0.939 0.005 -2.402 1.379 -0.216 RESID 4 (Y): -2.445 0.529 -0.337 0.095 1.923 0.331 RESID 5 (K): -1.397 0.687 0.103 -0.957 0.562 0.316 RESID 6 (L): 0.435 0.632 -0.343 -1.423 0.973 0.456 RESID 7 (V): -3.599 0.729 -1.266 ----- 3.378 0.025 RESID 8 (V): 1.558 0.441 -0.514 0.648 0.506 0.810 RESID 9 (V): 5.765 0.075 -1.635 -0.110 1.123 1.061 RESID 10 (G): 2.365 ----- -0.930 -1.523 ----- -0.264 RESID 11 (A): 0.019 -0.238 -0.311 -1.566 0.362 0.173 RESID 12 (G): 2.570 ----- 2.168 1.394 ----- 0.490 RESID 13 (G): 5.869 ----- -0.801 1.991 ----- 0.421 RESID 14 (V): -1.545 -0.148 -1.616 1.603 0.006 -0.011 RESID 15 (G): 3.787 ----- -2.288 0.684 ----- 0.165 RESID 16 (K): 3.575 -0.445 1.508 1.721 -2.290 0.733 RESID 17 (S): 6.735 -0.051 -0.746 -0.345 -1.049 0.690 RESID 18 (A): 1.582 0.002 2.281 0.076 0.323 1.083 RESID 19 (L): 3.433 -0.212 -1.917 0.633 1.152 0.482 RESID 20 (T): 1.440 -0.614 -1.049 1.101 -0.697 -0.089 RESID 21 (I): 1.999 -0.178 -2.507 0.574 0.841 0.825 RESID 22 (Q): 3.509 0.232 0.201 0.415 1.050 0.583 RESID 23 (L): 1.659 -0.209 0.600 1.907 0.029 -0.086 RESID 24 (I): -2.233 -0.235 0.031 -0.210 -0.585 0.655 RESID 25 (Q): -0.006 0.370 0.443 -1.207 0.207 1.179 RESID 26 (N): 1.366 0.548 0.669 0.110 0.734 -0.162 RESID 27 (H): -0.840 0.147 0.008 -0.531 1.936 -0.704 RESID 28 (F): 2.168 0.183 -0.843 -0.998 -0.053 -0.064 RESID 29 (V): 3.752 0.156 -1.617 -1.970 1.822 -0.352 RESID 30 (D): -3.449 -0.520 0.202 -0.038 -0.246 -1.328 RESID 31 (E): 2.588 -0.148 -0.627 -0.002 0.953 -0.235 RESID 32 (Y): 3.618 -0.245 -0.977 1.409 0.459 0.263 RESID 33 (D): 6.343 0.270 ----- -2.845 0.714 -0.274 RESID 34 (P): ----- 0.294 0.814 0.345 1.740 ----- RESID 35 (S): -0.089 0.474 1.926 -0.736 0.264 0.612 RESID 36 (I): 1.592 -0.211 1.983 2.066 -0.941 -0.191 RESID 37 (E): 5.968 0.326 2.817 -0.813 0.778 -0.227 RESID 38 (D): 1.865 0.173 -0.687 0.145 3.142 0.061 RESID 39 (S): 0.127 0.644 -0.576 -1.604 0.577 -0.041 RESID 40 (Y): 4.841 -0.018 -0.158 0.702 -0.333 0.974 RESID 41 (R): 3.199 0.676 1.429 -0.657 1.363 -0.289 RESID 42 (K): -0.074 -0.008 -1.266 1.094 2.526 0.160 RESID 43 (Q): 4.910 0.546 0.237 -0.021 0.525 0.297 RESID 44 (V): 1.636 0.067 -0.186 -0.226 0.659 0.236 RESID 45 (V): 1.764 -0.033 0.214 1.407 -1.058 -0.298 RESID 46 (I): -2.929 0.066 0.822 0.472 4.226 -0.253 RESID 47 (D): 4.962 -0.014 0.014 0.173 -1.001 1.062 RESID 48 (G): -0.438 ----- -0.173 -0.009 ----- 0.180 RESID 49 (E): 3.497 0.077 0.304 0.656 0.898 -0.469 RESID 50 (T): 4.052 0.266 -0.796 -1.153 -0.276 0.187 RESID 51 (C): -0.006 -0.031 -2.050 -1.661 -0.609 0.207 RESID 52 (L): 1.120 0.282 -0.730 -1.081 0.912 -0.010 RESID 53 (L): 0.247 0.038 -0.882 -0.344 -0.992 -0.103 RESID 54 (D): 1.031 0.266 -0.704 -0.537 2.227 0.241 RESID 55 (I): 0.233 0.307 -0.328 -0.143 1.414 1.130 RESID 56 (L): 1.649 0.140 -0.542 -0.334 -2.239 0.260 RESID 57 (D): 3.153 -0.006 0.760 0.563 0.506 0.208 RESID 58 (T): 0.368 0.185 -2.160 0.853 1.573 -0.631 RESID 59 (A): 3.119 0.274 1.461 0.251 0.652 -0.059 RESID 60 (G): 5.898 ----- 0.956 1.315 ----- 1.108 RESID 61 (Q): 0.179 0.335 1.009 -0.302 2.078 0.005 RESID 62 (E): 2.415 -0.247 1.012 1.607 -0.373 0.402 RESID 63 (E): 3.570 0.198 1.461 -0.009 1.144 0.064 RESID 64 (Y): 1.639 0.034 0.940 0.570 -0.385 -0.011 RESID 65 (S): 2.084 0.112 -1.225 -1.746 0.696 -0.509 RESID 66 (A): 4.011 0.039 0.579 -0.108 -0.014 0.391 RESID 67 (M): 2.593 0.174 -0.927 0.710 0.420 0.361 RESID 68 (R): 0.281 -0.238 -0.753 -1.083 0.231 0.190 RESID 69 (D): 2.557 -0.224 -0.292 0.445 -0.034 0.274 RESID 70 (Q): -0.768 -0.019 0.992 0.905 0.015 0.271 RESID 71 (Y): 1.882 -0.007 -0.330 -0.344 -1.098 0.591 RESID 72 (M): 1.266 -0.010 -1.780 -0.926 0.481 -0.142 RESID 73 (R): 2.232 -0.305 0.510 0.813 -0.348 0.253 RESID 74 (T): 1.186 -0.217 0.422 0.939 -0.319 -0.070 RESID 75 (G): -0.530 ----- -1.296 2.209 ----- 0.236 RESID 76 (E): -0.518 0.356 0.378 -1.545 1.513 0.844 RESID 77 (G): -1.316 ----- -0.635 0.490 ----- -0.055 RESID 78 (F): 5.614 -0.181 -0.513 0.625 -0.906 -0.055 RESID 79 (L): 4.780 -0.418 -0.622 0.103 -2.949 0.631 RESID 80 (C): -0.189 0.160 -0.907 -0.661 0.281 -0.424 RESID 81 (V): -0.291 0.421 0.282 -0.553 0.940 1.066 RESID 82 (F): -1.290 -0.103 -1.332 0.121 -2.409 0.640 RESID 83 (A): -2.894 0.444 1.466 0.200 1.470 0.436 RESID 84 (I): -3.796 0.501 -2.500 -0.841 0.475 1.160 RESID 85 (N): 2.241 0.299 -0.507 -2.662 -0.548 -0.564 RESID 86 (N): 3.186 0.169 -0.465 0.096 0.094 0.168 RESID 87 (T): 4.132 -0.439 -0.087 0.904 -0.674 0.481 RESID 88 (K): 3.558 0.072 -0.572 -0.730 -1.138 0.146 RESID 89 (S): -0.073 -0.553 -0.738 0.298 1.019 0.245 RESID 90 (F): 4.296 -0.239 0.385 -1.183 1.024 -0.607 RESID 91 (E): 4.978 -0.268 1.265 -0.461 -0.591 0.694 RESID 92 (D): -0.707 0.225 -1.223 -0.635 0.984 0.452 RESID 93 (I): 2.394 -0.132 -0.054 -0.993 -2.183 -1.066 RESID 94 (H): -1.101 -0.025 0.455 0.503 0.292 0.381 RESID 95 (Q): -1.087 0.192 0.890 0.368 0.344 -0.173 RESID 96 (Y): -0.132 0.089 -0.101 1.578 -0.251 -0.829 RESID 97 (R): 0.930 -0.073 -0.428 0.487 -0.922 0.741 RESID 98 (E): 0.680 -0.071 0.010 -0.239 0.558 0.422 RESID 99 (Q): 3.448 -0.104 -0.609 0.535 -0.631 0.411 RESID 100 (I): 0.758 -0.187 -0.535 0.680 0.466 0.521 RESID 101 (K): -0.548 -0.186 0.186 0.131 0.328 0.148 RESID 102 (R): -0.055 0.090 1.108 -0.283 -0.125 0.541 RESID 103 (V): -0.080 0.103 -0.013 -0.281 0.238 0.629 RESID 104 (K): -0.153 0.063 -0.547 -1.394 -1.416 0.033 RESID 105 (D): 4.743 -0.120 -0.667 -0.633 0.095 0.078 RESID 106 (S): -1.635 0.010 -0.172 -1.201 0.444 -0.091 RESID 107 (D): -0.443 0.243 0.755 -1.184 0.709 -0.242 RESID 108 (D): 0.227 0.332 -0.588 -1.319 1.610 0.244 RESID 109 (V): -0.057 0.011 ----- 0.328 -0.493 0.070 RESID 110 (P): ----- -0.088 0.148 0.944 1.213 ----- RESID 111 (M): 3.694 0.269 -0.186 0.367 0.603 0.315 RESID 112 (V): 2.312 -0.165 -0.369 0.083 0.294 -0.272 RESID 113 (L): 1.553 -0.026 -1.404 0.692 0.511 0.594 RESID 114 (V): 1.524 -0.036 -1.872 -0.354 0.794 0.030 RESID 115 (G): 3.612 ----- -2.120 1.356 ----- -0.906 RESID 116 (N): -1.163 0.949 -0.575 -1.377 1.174 0.926 RESID 117 (K): -2.074 0.234 1.680 -0.140 0.249 -1.409 RESID 118 (C): -3.277 -0.069 -1.082 1.899 -0.731 0.712 RESID 119 (D): -0.133 -0.102 -0.639 -0.041 1.234 0.503 RESID 120 (L): 0.317 0.062 -0.872 -0.415 -0.700 -0.038 RESID 121 (A): -0.423 -0.160 2.261 0.944 -0.031 -0.205 RESID 122 (A): 1.155 0.007 -0.781 -0.294 -1.565 -0.093 RESID 123 (R): 1.679 -0.219 0.386 -0.212 2.275 0.025 RESID 124 (T): 2.431 0.115 -1.022 -0.471 -1.093 0.194 RESID 125 (V): 0.482 -0.073 0.258 -0.844 1.507 -0.464 RESID 126 (E): 2.391 -0.166 0.462 0.001 -0.139 0.541 RESID 127 (S): 7.007 -0.203 0.542 1.474 -0.582 0.492 RESID 128 (R): -2.910 0.061 -0.339 0.008 0.479 0.303 RESID 129 (Q): -0.551 0.176 1.181 -0.505 0.842 -0.930 RESID 130 (A): 4.047 0.138 -1.464 0.198 0.952 -0.342 RESID 131 (Q): 2.006 -0.092 1.590 -0.350 -0.057 0.705 RESID 132 (D): -0.343 0.071 0.241 0.245 0.361 0.565 RESID 133 (L): 5.436 0.319 0.172 0.331 0.249 0.083 RESID 134 (A): 2.378 -0.292 0.602 0.648 -0.324 0.865 RESID 135 (R): 1.417 0.048 1.840 0.678 -0.135 -0.057 RESID 136 (S): 4.428 0.019 0.112 0.967 -0.816 0.009 RESID 137 (Y): 3.026 0.314 0.177 -3.095 -0.080 -0.185 RESID 138 (G): 4.306 ----- 0.549 0.846 ----- 0.805 RESID 139 (I): -1.948 0.544 ----- 0.586 -0.291 0.353 RESID 140 (P): ----- 0.136 -0.653 -0.064 0.430 ----- RESID 141 (Y): -0.198 0.397 -0.170 -1.210 0.337 -0.125 RESID 142 (I): 2.922 -0.302 -1.218 -0.370 0.200 -0.037 RESID 143 (E): 2.929 0.125 0.897 0.144 -2.489 -0.695 RESID 144 (T): -0.377 -0.284 2.860 -0.119 1.353 0.763 RESID 145 (S): -0.511 -0.404 1.424 0.915 -1.656 0.656 RESID 146 (A): 5.195 -0.301 -2.005 -0.170 -0.222 0.092 RESID 147 (K): 0.860 -1.548 -0.301 -0.351 1.447 -1.506 RESID 148 (T): -0.780 -0.080 0.656 -1.041 0.476 0.091 RESID 149 (R): -1.365 -0.532 1.508 2.748 2.111 -0.258 RESID 150 (Q): 3.615 -0.443 0.975 2.369 -2.210 0.203 RESID 151 (G): 2.667 ----- -1.157 0.528 ----- -0.098 RESID 152 (V): 2.208 -0.326 -0.674 2.093 -0.477 -0.880 RESID 153 (E): -0.192 -0.581 -1.216 0.479 0.238 -0.443 RESID 154 (D): -1.136 -0.373 1.570 -0.217 -0.725 -0.480 RESID 155 (A): 3.658 -0.318 -1.892 1.594 -1.008 1.279 RESID 156 (F): -4.548 -0.159 0.137 0.619 0.804 -0.198 RESID 157 (Y): 3.155 0.251 0.871 -2.517 -2.248 1.034 RESID 158 (T): 2.551 -0.006 -0.770 0.861 -0.689 0.868 RESID 159 (L): 1.200 -0.193 -0.571 -0.346 -0.735 -0.549 RESID 160 (V): 2.585 -0.356 -0.870 1.484 0.654 0.040 RESID 161 (R): 0.797 -0.270 0.121 2.167 0.497 0.720 RESID 162 (E): -0.692 -0.046 0.544 -0.523 0.866 0.507 RESID 163 (I): 3.401 -0.138 0.077 0.454 0.432 0.180 RESID 164 (R): 0.166 0.118 -1.182 -0.506 1.076 0.375 RESID 165 (Q): 1.320 0.203 -1.290 -1.788 -0.093 -0.209 DATA CS_STAT_INFO N RMS: 2.776 ppm Count: 161 Average Difference: -1.467 +/- 2.365 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 175 Average Difference: -0.012 +/- 0.403 ppm DATA CS_STAT_INFO C RMS: 1.078 ppm Count: 161 Average Difference: 0.121 +/- 1.075 ppm DATA CS_STAT_INFO CA RMS: 1.074 ppm Count: 163 Average Difference: -0.043 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 1.159 ppm Count: 153 Average Difference: -0.233 +/- 1.139 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 161 Average Difference: -0.158 +/- 0.523 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): N 124.188 124.188 116.589 7.599 RESID 2 (T): HA 3.983 3.983 4.458 -0.475 RESID 2 (T): C 171.971 171.971 173.187 -1.216 RESID 2 (T): CA 63.551 63.551 61.374 2.177 RESID 2 (T): CB 69.619 69.619 70.700 -1.081 RESID 2 (T): H 8.667 8.667 8.324 0.343 RESID 3 (E): N 127.895 127.895 125.989 1.906 RESID 3 (E): HA 5.280 5.280 4.424 0.856 RESID 3 (E): C 175.089 175.089 174.951 0.138 RESID 3 (E): CA 53.636 53.636 55.819 -2.183 RESID 3 (E): CB 32.029 32.029 30.343 1.686 RESID 3 (E): H 8.316 8.316 8.539 -0.223 RESID 4 (Y): N 123.375 123.375 125.375 -2.000 RESID 4 (Y): HA 5.131 5.131 4.609 0.522 RESID 4 (Y): C 174.621 174.621 175.442 -0.821 RESID 4 (Y): CA 56.649 56.649 57.332 -0.683 RESID 4 (Y): CB 41.323 41.323 40.647 0.676 RESID 4 (Y): H 8.739 8.739 7.880 0.859 RESID 5 (K): N 125.147 125.147 123.497 1.650 RESID 5 (K): HA 5.168 5.168 4.597 0.571 RESID 5 (K): C 175.291 175.291 174.678 0.613 RESID 5 (K): CA 55.145 55.145 55.371 -0.226 RESID 5 (K): CB 32.225 32.225 33.212 -0.987 RESID 5 (K): H 9.142 9.142 8.692 0.450 RESID 6 (L): N 127.306 127.306 125.635 1.671 RESID 6 (L): HA 4.970 4.970 4.442 0.528 RESID 6 (L): C 175.298 175.298 174.670 0.628 RESID 6 (L): CA 52.743 52.743 53.986 -1.242 RESID 6 (L): CB 43.063 43.063 43.117 -0.054 RESID 6 (L): H 9.150 9.150 8.211 0.939 RESID 7 (V): N 123.170 123.170 124.897 -1.727 RESID 7 (V): HA 4.827 4.827 4.188 0.639 RESID 7 (V): C 174.230 174.230 175.228 -0.998 RESID 7 (V): CB 34.048 34.048 31.310 2.738 RESID 7 (V): H 8.113 8.113 7.830 0.283 RESID 8 (V): N 129.854 129.854 129.201 0.653 RESID 8 (V): HA 4.669 4.669 4.430 0.239 RESID 8 (V): C 175.377 175.377 175.846 -0.469 RESID 8 (V): CA 61.935 61.935 61.719 0.215 RESID 8 (V): CB 32.496 32.496 31.495 1.001 RESID 8 (V): H 8.707 8.707 7.853 0.854 RESID 9 (V): N 121.835 121.835 119.583 2.252 RESID 9 (V): HA 4.616 4.616 4.490 0.126 RESID 9 (V): C 172.824 172.824 174.921 -2.097 RESID 9 (V): CA 58.963 58.963 58.857 0.106 RESID 9 (V): CB 35.405 35.405 33.135 2.270 RESID 9 (V): H 9.107 9.107 8.508 0.599 RESID 10 (G): N 109.233 109.233 106.541 2.692 RESID 10 (G): C 172.504 172.504 172.952 -0.448 RESID 10 (G): CA 43.848 43.848 45.068 -1.220 RESID 10 (G): H 7.394 7.394 7.837 -0.443 RESID 11 (A): N 123.120 123.120 123.206 -0.086 RESID 11 (A): HA 4.547 4.547 4.934 -0.387 RESID 11 (A): C 177.371 177.371 177.213 0.158 RESID 11 (A): CA 52.236 52.236 51.415 0.821 RESID 11 (A): CB 19.807 19.807 20.084 -0.277 RESID 11 (A): H 9.054 9.054 8.720 0.334 RESID 12 (G): N 107.391 107.391 106.075 1.316 RESID 12 (G): C 176.858 176.858 174.781 2.077 RESID 12 (G): CA 46.465 46.465 45.052 1.413 RESID 12 (G): H 8.694 8.694 8.067 0.627 RESID 13 (G): N 114.596 114.596 107.827 6.769 RESID 13 (G): C 174.661 174.661 174.055 0.606 RESID 13 (G): CA 46.545 46.545 44.776 1.769 RESID 13 (G): H 8.916 8.916 8.260 0.656 RESID 14 (V): N 113.376 113.376 113.526 -0.150 RESID 14 (V): HA 4.008 4.008 4.389 -0.381 RESID 14 (V): C 174.469 174.469 175.728 -1.259 RESID 14 (V): CA 62.825 62.825 60.104 2.721 RESID 14 (V): CB 31.740 31.740 32.623 -0.883 RESID 14 (V): H 7.427 7.427 7.682 -0.255 RESID 15 (G): N 109.392 109.392 108.121 1.271 RESID 15 (G): C 173.254 173.254 175.588 -2.334 RESID 15 (G): CA 45.708 45.708 45.363 0.345 RESID 15 (G): H 8.388 8.388 8.174 0.214 RESID 16 (K): N 124.844 124.844 121.061 3.783 RESID 16 (K): HA 3.537 3.537 3.888 -0.351 RESID 16 (K): C 179.106 179.106 177.616 1.490 RESID 16 (K): CA 60.990 60.990 59.200 1.790 RESID 16 (K): CB 29.967 29.967 31.986 -2.019 RESID 16 (K): H 9.097 9.097 8.533 0.564 RESID 17 (S): N 121.228 121.228 115.923 5.305 RESID 17 (S): HA 4.292 4.292 4.232 0.060 RESID 17 (S): C 175.697 175.697 176.371 -0.674 RESID 17 (S): CA 61.346 61.346 61.180 0.166 RESID 17 (S): CB 61.337 61.337 62.069 -0.731 RESID 17 (S): H 9.546 9.546 8.473 1.073 RESID 18 (A): N 126.557 126.557 125.393 1.164 RESID 18 (A): HA 3.946 3.946 3.902 0.044 RESID 18 (A): C 181.834 181.834 179.735 2.099 RESID 18 (A): CA 54.587 54.587 54.912 -0.325 RESID 18 (A): CB 18.539 18.539 18.212 0.327 RESID 18 (A): H 9.189 9.189 7.942 1.247 RESID 19 (L): N 121.712 121.712 118.881 2.831 RESID 19 (L): HA 3.878 3.878 3.877 0.001 RESID 19 (L): C 177.485 177.485 179.690 -2.205 RESID 19 (L): CA 58.729 58.729 58.218 0.511 RESID 19 (L): CB 43.227 43.227 41.774 1.453 RESID 19 (L): H 8.817 8.817 8.321 0.496 RESID 20 (T): N 118.148 118.148 115.653 2.495 RESID 20 (T): HA 3.401 3.401 3.822 -0.421 RESID 20 (T): C 175.714 175.714 176.759 -1.045 RESID 20 (T): CA 68.122 68.122 67.070 1.052 RESID 20 (T): CB 68.196 68.196 68.865 -0.669 RESID 20 (T): H 7.517 7.517 7.733 -0.216 RESID 21 (I): N 121.987 121.987 121.628 0.359 RESID 21 (I): HA 3.302 3.302 3.541 -0.239 RESID 21 (I): C 175.380 175.380 177.853 -2.473 RESID 21 (I): CA 64.278 64.278 64.258 0.020 RESID 21 (I): CB 36.758 36.758 37.710 -0.952 RESID 21 (I): H 8.950 8.950 8.015 0.935 RESID 22 (Q): N 121.898 121.898 119.365 2.533 RESID 22 (Q): HA 4.334 4.334 4.131 0.203 RESID 22 (Q): C 179.058 179.058 178.905 0.153 RESID 22 (Q): CA 58.796 58.796 58.482 0.314 RESID 22 (Q): CB 29.752 29.752 28.498 1.254 RESID 22 (Q): H 8.094 8.094 8.517 -0.423 RESID 23 (L): N 121.426 121.426 119.387 2.039 RESID 23 (L): HA 3.765 3.765 4.130 -0.365 RESID 23 (L): C 178.155 178.155 177.051 1.104 RESID 23 (L): CA 58.304 58.304 56.802 1.502 RESID 23 (L): CB 40.637 40.637 41.884 -1.247 RESID 23 (L): H 7.746 7.746 7.555 0.191 RESID 24 (I): N 115.325 115.325 116.342 -1.017 RESID 24 (I): HA 3.697 3.697 4.013 -0.316 RESID 24 (I): C 177.421 177.421 177.230 0.191 RESID 24 (I): CA 62.050 62.050 62.426 -0.376 RESID 24 (I): CB 37.183 37.183 37.377 -0.194 RESID 24 (I): H 8.115 8.115 6.982 1.133 RESID 25 (Q): N 117.213 117.213 117.240 -0.027 RESID 25 (Q): HA 4.539 4.539 4.154 0.385 RESID 25 (Q): C 176.149 176.149 176.526 -0.377 RESID 25 (Q): CA 55.234 55.234 56.234 -1.000 RESID 25 (Q): CB 30.184 30.184 29.591 0.593 RESID 25 (Q): H 8.887 8.887 8.019 0.868 RESID 26 (N): N 117.820 117.820 114.907 2.913 RESID 26 (N): HA 4.807 4.807 4.557 0.250 RESID 26 (N): C 174.051 174.051 173.828 0.223 RESID 26 (N): CA 54.310 54.310 54.344 -0.034 RESID 26 (N): CB 37.184 37.184 37.340 -0.156 RESID 26 (N): H 7.982 7.982 8.353 -0.371 RESID 27 (H): N 112.968 112.968 115.907 -2.939 RESID 27 (H): HA 4.889 4.889 4.758 0.131 RESID 27 (H): C 172.514 172.514 173.277 -0.763 RESID 27 (H): CA 54.314 54.314 54.469 -0.155 RESID 27 (H): CB 32.616 32.616 31.667 0.949 RESID 27 (H): H 6.804 6.804 7.606 -0.802 RESID 28 (F): N 123.605 123.605 120.961 2.644 RESID 28 (F): HA 4.914 4.914 4.338 0.576 RESID 28 (F): C 174.641 174.641 174.838 -0.197 RESID 28 (F): CA 55.754 55.754 56.198 -0.444 RESID 28 (F): CB 40.573 40.573 40.207 0.366 RESID 28 (F): H 8.462 8.462 8.286 0.176 RESID 29 (V): N 126.695 126.695 122.866 3.829 RESID 29 (V): HA 3.911 3.911 3.964 -0.053 RESID 29 (V): C 173.764 173.764 175.266 -1.502 RESID 29 (V): CA 61.275 61.275 62.777 -1.502 RESID 29 (V): CB 33.154 33.154 32.078 1.076 RESID 29 (V): H 7.537 7.537 7.888 -0.351 RESID 30 (D): N 123.271 123.271 125.944 -2.673 RESID 30 (D): HA 4.185 4.185 4.792 -0.607 RESID 30 (D): C 176.129 176.129 174.931 1.198 RESID 30 (D): CA 54.662 54.662 54.597 0.065 RESID 30 (D): CB 41.323 41.323 41.615 -0.292 RESID 30 (D): H 7.618 7.618 8.900 -1.282 RESID 31 (E): N 119.730 119.730 118.932 0.798 RESID 31 (E): HA 4.262 4.262 4.354 -0.092 RESID 31 (E): C 174.901 174.901 174.383 0.518 RESID 31 (E): CA 56.137 56.137 56.176 -0.039 RESID 31 (E): CB 30.459 30.459 29.392 1.067 RESID 31 (E): H 7.857 7.857 7.982 -0.125 RESID 32 (Y): N 123.296 123.296 116.961 6.335 RESID 32 (Y): HA 4.486 4.486 5.058 -0.572 RESID 32 (Y): C 174.370 174.370 174.182 0.188 RESID 32 (Y): CA 57.511 57.511 57.464 0.047 RESID 32 (Y): CB 39.199 39.199 39.514 -0.315 RESID 32 (Y): H 8.244 8.244 7.611 0.633 RESID 33 (D): N 127.452 127.452 120.711 6.741 RESID 33 (D): HA 4.891 4.891 5.020 -0.129 RESID 33 (D): CA 51.207 51.207 51.650 -0.443 RESID 33 (D): CB 41.837 41.837 42.769 -0.932 RESID 33 (D): H 8.158 8.158 8.234 -0.076 RESID 34 (P): HA 4.405 4.405 4.587 -0.182 RESID 34 (P): C 176.938 176.938 176.139 0.799 RESID 34 (P): CA 63.068 63.068 63.449 -0.381 RESID 34 (P): CB 32.089 32.089 32.444 -0.355 RESID 35 (S): N 117.575 117.575 115.954 1.621 RESID 35 (S): HA 4.433 4.433 4.155 0.278 RESID 35 (S): C 174.777 174.777 174.535 0.242 RESID 35 (S): CA 58.346 58.346 58.941 -0.595 RESID 35 (S): CB 63.704 63.704 62.231 1.472 RESID 35 (S): H 8.495 8.495 8.524 -0.029 RESID 36 (I): N 123.018 123.018 119.178 3.840 RESID 36 (I): HA 4.219 4.219 4.341 -0.122 RESID 36 (I): C 175.966 175.966 176.562 -0.596 RESID 36 (I): CA 61.665 61.665 60.703 0.962 RESID 36 (I): CB 38.745 38.745 38.601 0.144 RESID 36 (I): H 7.919 7.919 8.208 -0.289 RESID 37 (E): N 124.699 124.699 118.770 5.929 RESID 37 (E): HA 4.381 4.381 3.835 0.546 RESID 37 (E): C 179.069 179.069 175.492 3.577 RESID 37 (E): CA 56.223 56.223 57.786 -1.563 RESID 37 (E): CB 30.616 30.616 28.176 2.440 RESID 37 (E): H 8.201 8.201 8.607 -0.406 RESID 38 (D): N 121.902 121.902 118.087 3.815 RESID 38 (D): HA 4.622 4.622 4.669 -0.047 RESID 38 (D): C 174.634 174.634 175.443 -0.809 RESID 38 (D): CA 54.095 54.095 53.294 0.801 RESID 38 (D): CB 41.837 41.837 40.172 1.665 RESID 38 (D): H 8.094 8.094 8.279 -0.185 RESID 39 (S): N 114.779 114.779 114.394 0.385 RESID 39 (S): HA 4.923 4.923 3.665 1.258 RESID 39 (S): C 173.339 173.339 173.171 0.168 RESID 39 (S): CA 57.023 57.023 58.706 -1.683 RESID 39 (S): CB 64.751 64.751 63.672 1.079 RESID 39 (S): H 7.792 7.792 7.541 0.251 RESID 40 (Y): N 124.235 124.235 115.746 8.489 RESID 40 (Y): HA 4.662 4.662 4.771 -0.109 RESID 40 (Y): C 173.910 173.910 173.875 0.035 RESID 40 (Y): CA 56.944 56.944 56.526 0.418 RESID 40 (Y): CB 41.323 41.323 41.536 -0.213 RESID 40 (Y): H 8.976 8.976 7.855 1.121 RESID 41 (R): N 121.906 121.906 117.639 4.267 RESID 41 (R): HA 5.802 5.802 5.132 0.670 RESID 41 (R): C 176.150 176.150 174.668 1.482 RESID 41 (R): CA 54.129 54.129 54.321 -0.192 RESID 41 (R): CB 34.105 34.105 34.033 0.072 RESID 41 (R): H 8.238 8.238 8.408 -0.170 RESID 42 (K): N 123.924 123.924 118.975 4.949 RESID 42 (K): HA 4.508 4.508 4.450 0.058 RESID 42 (K): C 173.710 173.710 174.258 -0.548 RESID 42 (K): CA 55.651 55.651 55.627 0.025 RESID 42 (K): CB 38.139 38.139 36.758 1.381 RESID 42 (K): H 8.705 8.705 8.170 0.535 RESID 43 (Q): N 130.301 130.301 125.411 4.890 RESID 43 (Q): HA 5.230 5.230 4.605 0.625 RESID 43 (Q): C 175.254 175.254 175.041 0.213 RESID 43 (Q): CA 55.496 55.496 55.055 0.441 RESID 43 (Q): CB 29.892 29.892 29.888 0.004 RESID 43 (Q): H 8.897 8.897 8.576 0.321 RESID 44 (V): N 122.354 122.354 121.381 0.973 RESID 44 (V): HA 4.772 4.772 4.681 0.091 RESID 44 (V): C 173.116 173.116 173.438 -0.322 RESID 44 (V): CA 59.238 59.238 59.358 -0.120 RESID 44 (V): CB 35.888 35.888 35.699 0.189 RESID 44 (V): H 9.104 9.104 8.314 0.790 RESID 45 (V): N 122.385 122.385 120.802 1.583 RESID 45 (V): HA 4.462 4.462 4.280 0.182 RESID 45 (V): C 175.450 175.450 175.088 0.362 RESID 45 (V): CA 61.832 61.832 61.964 -0.132 RESID 45 (V): CB 32.228 32.228 31.209 1.019 RESID 45 (V): H 8.100 8.100 8.257 -0.157 RESID 46 (I): N 126.953 126.953 127.537 -0.584 RESID 46 (I): HA 3.995 3.995 4.205 -0.210 RESID 46 (I): C 176.424 176.424 176.036 0.388 RESID 46 (I): CA 60.343 60.343 60.429 -0.086 RESID 46 (I): CB 40.096 40.096 39.875 0.221 RESID 46 (I): H 8.118 8.118 7.783 0.335 RESID 47 (D): N 132.206 132.206 126.674 5.532 RESID 47 (D): HA 4.267 4.267 4.372 -0.105 RESID 47 (D): C 176.121 176.121 176.200 -0.079 RESID 47 (D): CA 55.267 55.267 55.040 0.227 RESID 47 (D): CB 39.203 39.203 39.573 -0.370 RESID 47 (D): H 9.605 9.605 9.141 0.464 RESID 48 (G): N 104.275 104.275 104.187 0.088 RESID 48 (G): C 173.219 173.219 173.955 -0.736 RESID 48 (G): CA 45.318 45.318 45.608 -0.290 RESID 48 (G): H 8.332 8.332 8.497 -0.165 RESID 49 (E): N 123.384 123.384 119.803 3.581 RESID 49 (E): HA 4.691 4.691 4.604 0.087 RESID 49 (E): C 175.614 175.614 175.476 0.138 RESID 49 (E): CA 54.719 54.719 54.906 -0.187 RESID 49 (E): CB 31.803 31.803 32.079 -0.276 RESID 49 (E): H 7.684 7.684 7.638 0.046 RESID 50 (T): N 127.153 127.153 123.564 3.589 RESID 50 (T): HA 4.727 4.727 4.477 0.250 RESID 50 (T): C 173.530 173.530 174.039 -0.509 RESID 50 (T): CA 63.521 63.521 64.514 -0.993 RESID 50 (T): CB 68.478 68.478 69.052 -0.575 RESID 50 (T): H 8.951 8.951 8.589 0.362 RESID 51 (C): N 124.835 124.835 123.559 1.276 RESID 51 (C): HA 5.086 5.086 4.768 0.318 RESID 51 (C): C 170.937 170.937 173.058 -2.121 RESID 51 (C): CA 56.423 56.423 57.962 -1.539 RESID 51 (C): CB 31.549 31.549 31.443 0.106 RESID 51 (C): H 9.424 9.424 8.479 0.945 RESID 52 (L): N 123.111 123.111 122.535 0.576 RESID 52 (L): HA 4.943 4.943 4.763 0.180 RESID 52 (L): C 175.044 175.044 176.145 -1.101 RESID 52 (L): CA 53.372 53.372 54.594 -1.222 RESID 52 (L): CB 44.304 44.304 43.264 1.040 RESID 52 (L): H 8.803 8.803 8.853 -0.050 RESID 53 (L): N 124.540 124.540 124.235 0.305 RESID 53 (L): HA 4.888 4.888 4.572 0.316 RESID 53 (L): C 174.358 174.358 175.344 -0.986 RESID 53 (L): CA 53.490 53.490 53.688 -0.198 RESID 53 (L): CB 42.195 42.195 42.493 -0.298 RESID 53 (L): H 9.054 9.054 9.068 -0.014 RESID 54 (D): N 126.666 126.666 124.570 2.096 RESID 54 (D): HA 5.225 5.225 4.747 0.478 RESID 54 (D): C 174.846 174.846 175.423 -0.577 RESID 54 (D): CA 53.040 53.040 54.580 -1.540 RESID 54 (D): CB 42.622 42.622 40.704 1.918 RESID 54 (D): H 8.739 8.739 8.093 0.646 RESID 55 (I): N 125.100 125.100 124.059 1.041 RESID 55 (I): HA 4.690 4.690 3.962 0.728 RESID 55 (I): C 174.745 174.745 174.822 -0.077 RESID 55 (I): CA 60.331 60.331 59.373 0.958 RESID 55 (I): CB 39.682 39.682 36.454 3.228 RESID 55 (I): H 9.115 9.115 7.888 1.227 RESID 56 (L): N 131.208 131.208 130.263 0.945 RESID 56 (L): HA 4.667 4.667 4.292 0.375 RESID 56 (L): C 174.063 174.063 174.688 -0.625 RESID 56 (L): CA 53.795 53.795 54.711 -0.916 RESID 56 (L): CB 42.256 42.256 43.342 -1.086 RESID 56 (L): H 9.014 9.014 8.224 0.790 RESID 57 (D): N 128.415 128.415 127.406 1.009 RESID 57 (D): HA 4.783 4.783 4.758 0.025 RESID 57 (D): C 176.341 176.341 175.649 0.692 RESID 57 (D): CA 52.988 52.988 51.400 1.588 RESID 57 (D): CB 41.837 41.837 40.526 1.311 RESID 57 (D): H 8.657 8.657 8.498 0.159 RESID 58 (T): N 114.950 114.950 114.147 0.803 RESID 58 (T): HA 4.425 4.425 4.079 0.346 RESID 58 (T): C 172.734 172.734 174.740 -2.006 RESID 58 (T): CA 61.488 61.488 60.759 0.729 RESID 58 (T): CB 71.398 71.398 69.642 1.756 RESID 58 (T): H 7.369 7.369 7.382 -0.013 RESID 59 (A): N 123.940 123.940 120.920 3.020 RESID 59 (A): HA 4.764 4.764 4.231 0.533 RESID 59 (A): C 179.480 179.480 179.143 0.337 RESID 59 (A): CA 51.422 51.422 52.921 -1.499 RESID 59 (A): CB 20.796 20.796 19.243 1.553 RESID 59 (A): H 8.329 8.329 8.062 0.267 RESID 60 (G): N 112.527 112.527 105.774 6.753 RESID 60 (G): C 174.938 174.938 173.922 1.016 RESID 60 (G): CA 46.057 46.057 44.897 1.160 RESID 60 (G): H 9.397 9.397 8.744 0.653 RESID 61 (Q): N 120.877 120.877 115.935 4.942 RESID 61 (Q): HA 4.422 4.422 4.149 0.273 RESID 61 (Q): C 176.298 176.298 173.922 2.376 RESID 61 (Q): CA 56.355 56.355 56.528 -0.173 RESID 61 (Q): CB 29.438 29.438 28.225 1.213 RESID 61 (Q): H 8.237 8.237 8.109 0.128 RESID 62 (E): N 123.751 123.751 120.260 3.491 RESID 62 (E): HA 4.208 4.208 4.633 -0.425 RESID 62 (E): C 177.032 177.032 175.997 1.035 RESID 62 (E): CA 57.801 57.801 55.888 1.913 RESID 62 (E): CB 29.834 29.834 30.942 -1.109 RESID 62 (E): H 8.738 8.738 8.289 0.449 RESID 63 (E): N 121.861 121.861 119.070 2.791 RESID 63 (E): HA 4.228 4.228 4.030 0.198 RESID 63 (E): C 176.145 176.145 174.675 1.470 RESID 63 (E): CA 57.026 57.026 57.906 -0.880 RESID 63 (E): CB 30.231 30.231 28.722 1.509 RESID 63 (E): H 8.607 8.607 8.918 -0.311 RESID 64 (Y): N 121.801 121.801 118.154 3.647 RESID 64 (Y): HA 4.587 4.587 4.672 -0.085 RESID 64 (Y): C 175.965 175.965 174.865 1.100 RESID 64 (Y): CA 58.160 58.160 57.550 0.610 RESID 64 (Y): CB 38.288 38.288 41.119 -2.831 RESID 64 (Y): H 8.225 8.225 7.675 0.550 RESID 65 (S): N 120.137 120.137 113.563 6.574 RESID 65 (S): HA 4.269 4.269 4.462 -0.193 RESID 65 (S): C 174.912 174.912 175.409 -0.497 RESID 65 (S): CA 58.755 58.755 58.963 -0.208 RESID 65 (S): CB 63.755 63.755 63.937 -0.182 RESID 65 (S): H 7.884 7.884 8.664 -0.780 RESID 66 (A): N 127.848 127.848 126.104 1.744 RESID 66 (A): HA 4.193 4.193 4.105 0.088 RESID 66 (A): C 179.820 179.820 180.110 -0.290 RESID 66 (A): CA 54.595 54.595 54.934 -0.339 RESID 66 (A): CB 18.264 18.264 18.384 -0.120 RESID 66 (A): H 8.706 8.706 8.293 0.413 RESID 67 (M): N 118.448 118.448 116.692 1.756 RESID 67 (M): HA 4.271 4.271 4.035 0.236 RESID 67 (M): C 177.098 177.098 177.749 -0.651 RESID 67 (M): CA 56.915 56.915 57.641 -0.726 RESID 67 (M): CB 32.031 32.031 31.552 0.478 RESID 67 (M): H 8.007 8.007 8.074 -0.067 RESID 68 (R): N 121.351 121.351 119.264 2.087 RESID 68 (R): HA 3.793 3.793 4.126 -0.333 RESID 68 (R): C 177.730 177.730 178.597 -0.867 RESID 68 (R): CA 59.093 59.093 59.473 -0.380 RESID 68 (R): CB 30.118 30.118 29.509 0.610 RESID 68 (R): H 7.761 7.761 8.250 -0.489 RESID 69 (D): N 119.938 119.938 118.568 1.370 RESID 69 (D): HA 4.286 4.286 4.414 -0.128 RESID 69 (D): C 177.998 177.998 178.036 -0.038 RESID 69 (D): CA 57.555 57.555 57.986 -0.431 RESID 69 (D): CB 40.401 40.401 40.910 -0.509 RESID 69 (D): H 8.077 8.077 7.946 0.131 RESID 70 (Q): N 119.151 119.151 119.736 -0.585 RESID 70 (Q): HA 4.050 4.050 4.036 0.014 RESID 70 (Q): C 178.837 178.837 178.257 0.580 RESID 70 (Q): CA 58.920 58.920 58.185 0.735 RESID 70 (Q): CB 28.063 28.063 27.830 0.233 RESID 70 (Q): H 7.789 7.789 7.254 0.535 RESID 71 (Y): N 119.847 119.847 118.562 1.285 RESID 71 (Y): HA 4.548 4.548 4.568 -0.020 RESID 71 (Y): C 178.680 178.680 177.850 0.830 RESID 71 (Y): CA 58.785 58.785 59.673 -0.888 RESID 71 (Y): CB 36.986 36.986 37.893 -0.907 RESID 71 (Y): H 8.131 8.131 7.079 1.052 RESID 72 (M): N 119.987 119.987 116.270 3.717 RESID 72 (M): HA 4.402 4.402 4.323 0.079 RESID 72 (M): C 177.008 177.008 179.035 -2.027 RESID 72 (M): CA 59.028 59.028 59.634 -0.606 RESID 72 (M): CB 32.709 32.709 32.681 0.028 RESID 72 (M): H 8.380 8.380 8.150 0.230 RESID 73 (R): N 117.792 117.792 116.396 1.396 RESID 73 (R): HA 3.914 3.914 4.160 -0.246 RESID 73 (R): C 178.169 178.169 177.326 0.843 RESID 73 (R): CA 59.493 59.493 59.093 0.401 RESID 73 (R): CB 30.100 30.100 30.407 -0.307 RESID 73 (R): H 7.992 7.992 7.668 0.324 RESID 74 (T): N 110.012 110.012 107.499 2.513 RESID 74 (T): HA 4.242 4.242 4.421 -0.179 RESID 74 (T): C 175.640 175.640 174.290 1.350 RESID 74 (T): CA 62.863 62.863 61.430 1.433 RESID 74 (T): CB 69.808 69.808 68.527 1.281 RESID 74 (T): H 7.718 7.718 7.233 0.485 RESID 75 (G): N 109.297 109.297 109.358 -0.061 RESID 75 (G): C 172.419 172.419 173.346 -0.927 RESID 75 (G): CA 46.504 46.504 43.968 2.536 RESID 75 (G): H 7.852 7.852 7.590 0.262 RESID 76 (E): N 122.399 122.399 122.741 -0.342 RESID 76 (E): HA 4.523 4.523 4.138 0.385 RESID 76 (E): C 176.409 176.409 176.424 -0.015 RESID 76 (E): CA 56.469 56.469 58.798 -2.329 RESID 76 (E): CB 32.049 32.049 30.413 1.636 RESID 76 (E): H 8.879 8.879 8.050 0.829 RESID 77 (G): N 102.282 102.282 104.620 -2.338 RESID 77 (G): C 170.803 170.803 171.884 -1.081 RESID 77 (G): CA 45.453 45.453 44.812 0.641 RESID 77 (G): H 7.192 7.192 7.518 -0.326 RESID 78 (F): N 122.648 122.648 116.449 6.199 RESID 78 (F): HA 5.448 5.448 5.262 0.186 RESID 78 (F): C 173.734 173.734 173.842 -0.108 RESID 78 (F): CA 57.065 57.065 57.343 -0.278 RESID 78 (F): CB 42.997 42.997 44.321 -1.324 RESID 78 (F): H 8.224 8.224 8.223 0.001 RESID 79 (L): N 127.298 127.298 122.308 4.990 RESID 79 (L): HA 4.690 4.690 5.223 -0.533 RESID 79 (L): C 174.690 174.690 175.022 -0.332 RESID 79 (L): CA 53.981 53.981 54.135 -0.154 RESID 79 (L): CB 43.058 43.058 46.348 -3.290 RESID 79 (L): H 9.189 9.189 9.018 0.171 RESID 80 (C): N 125.581 125.581 127.178 -1.597 RESID 80 (C): HA 4.689 4.689 4.763 -0.074 RESID 80 (C): C 172.664 172.664 173.417 -0.753 RESID 80 (C): CA 57.767 57.767 58.914 -1.147 RESID 80 (C): CB 27.397 27.397 28.716 -1.319 RESID 80 (C): H 8.720 8.720 9.287 -0.567 RESID 81 (V): N 127.252 127.252 127.094 0.158 RESID 81 (V): HA 4.983 4.983 4.476 0.507 RESID 81 (V): C 175.119 175.119 174.814 0.305 RESID 81 (V): CA 61.275 61.275 61.736 -0.460 RESID 81 (V): CB 33.407 33.407 31.972 1.435 RESID 81 (V): H 9.028 9.028 8.836 0.192 RESID 82 (F): N 125.157 125.157 127.589 -2.432 RESID 82 (F): HA 4.992 4.992 5.229 -0.237 RESID 82 (F): C 171.162 171.162 172.867 -1.705 RESID 82 (F): CA 55.349 55.349 54.795 0.554 RESID 82 (F): CB 40.430 40.430 43.095 -2.665 RESID 82 (F): H 9.306 9.306 8.851 0.455 RESID 83 (A): N 122.321 122.321 123.599 -1.278 RESID 83 (A): HA 5.082 5.082 4.605 0.477 RESID 83 (A): C 179.267 179.267 177.920 1.347 RESID 83 (A): CA 49.635 49.635 49.226 0.409 RESID 83 (A): CB 21.739 21.739 20.540 1.199 RESID 83 (A): H 8.692 8.692 8.610 0.082 RESID 84 (I): N 114.459 114.459 119.098 -4.639 RESID 84 (I): HA 4.054 4.054 3.746 0.308 RESID 84 (I): C 174.164 174.164 176.840 -2.676 RESID 84 (I): CA 63.169 63.169 64.381 -1.212 RESID 84 (I): CB 38.174 38.174 37.705 0.469 RESID 84 (I): H 8.461 8.461 7.554 0.907 RESID 85 (N): N 118.240 118.240 118.142 0.098 RESID 85 (N): HA 5.049 5.049 4.572 0.477 RESID 85 (N): C 174.583 174.583 174.810 -0.227 RESID 85 (N): CA 52.161 52.161 54.548 -2.387 RESID 85 (N): CB 38.132 38.132 38.879 -0.747 RESID 85 (N): H 7.906 7.906 8.645 -0.739 RESID 86 (N): N 120.345 120.345 116.847 3.498 RESID 86 (N): HA 5.080 5.080 4.957 0.123 RESID 86 (N): C 175.090 175.090 175.705 -0.615 RESID 86 (N): CA 52.041 52.041 51.892 0.149 RESID 86 (N): CB 39.203 39.203 39.081 0.122 RESID 86 (N): H 7.931 7.931 7.960 -0.029 RESID 87 (T): N 125.665 125.665 121.244 4.421 RESID 87 (T): HA 3.772 3.772 4.115 -0.343 RESID 87 (T): C 176.012 176.012 176.022 -0.010 RESID 87 (T): CA 66.753 66.753 67.191 -0.438 RESID 87 (T): CB 68.400 68.400 69.097 -0.698 RESID 87 (T): H 9.272 9.272 8.711 0.561 RESID 88 (K): N 125.404 125.404 120.523 4.881 RESID 88 (K): HA 4.186 4.186 4.071 0.115 RESID 88 (K): C 178.027 178.027 178.598 -0.571 RESID 88 (K): CA 59.359 59.359 60.029 -0.670 RESID 88 (K): CB 31.292 31.292 32.082 -0.790 RESID 88 (K): H 8.456 8.456 8.541 -0.085 RESID 89 (S): N 115.491 115.491 115.383 0.108 RESID 89 (S): HA 4.188 4.188 4.364 -0.176 RESID 89 (S): C 175.751 175.751 176.368 -0.617 RESID 89 (S): CA 61.751 61.751 61.921 -0.170 RESID 89 (S): CB 63.530 63.530 62.681 0.849 RESID 89 (S): H 7.970 7.970 7.843 0.127 RESID 90 (F): N 125.899 125.899 122.275 3.624 RESID 90 (F): HA 4.037 4.037 4.022 0.015 RESID 90 (F): C 177.267 177.267 177.073 0.194 RESID 90 (F): CA 59.688 59.688 61.263 -1.575 RESID 90 (F): CB 40.175 40.175 39.071 1.104 RESID 90 (F): H 7.419 7.419 7.917 -0.498 RESID 91 (E): N 122.834 122.834 118.068 4.766 RESID 91 (E): HA 3.787 3.787 3.942 -0.155 RESID 91 (E): C 179.628 179.628 178.363 1.265 RESID 91 (E): CA 59.004 59.004 59.454 -0.450 RESID 91 (E): CB 29.261 29.261 29.497 -0.235 RESID 91 (E): H 8.449 8.449 7.549 0.900 RESID 92 (D): N 118.617 118.617 120.713 -2.096 RESID 92 (D): HA 4.553 4.553 4.356 0.197 RESID 92 (D): C 177.582 177.582 178.793 -1.211 RESID 92 (D): CA 56.171 56.171 57.053 -0.882 RESID 92 (D): CB 41.184 41.184 40.737 0.447 RESID 92 (D): H 8.492 8.492 8.180 0.312 RESID 93 (I): N 121.939 121.939 118.210 3.729 RESID 93 (I): HA 3.954 3.954 4.075 -0.121 RESID 93 (I): C 177.442 177.442 177.536 -0.094 RESID 93 (I): CA 62.370 62.370 63.211 -0.841 RESID 93 (I): CB 34.570 34.570 36.806 -2.236 RESID 93 (I): H 7.583 7.583 8.499 -0.916 RESID 94 (H): N 118.387 118.387 119.592 -1.205 RESID 94 (H): HA 4.273 4.273 4.428 -0.155 RESID 94 (H): C 177.345 177.345 177.715 -0.370 RESID 94 (H): CA 60.090 60.090 59.377 0.714 RESID 94 (H): CB 30.512 30.512 30.010 0.502 RESID 94 (H): H 7.799 7.799 7.383 0.416 RESID 95 (Q): N 117.673 117.673 119.333 -1.660 RESID 95 (Q): HA 3.941 3.941 3.709 0.232 RESID 95 (Q): C 179.155 179.155 178.113 1.042 RESID 95 (Q): CA 58.371 58.371 57.949 0.422 RESID 95 (Q): CB 27.807 27.807 27.383 0.424 RESID 95 (Q): H 7.468 7.468 7.688 -0.220 RESID 96 (Y): N 120.407 120.407 120.287 0.120 RESID 96 (Y): HA 4.064 4.064 4.110 -0.046 RESID 96 (Y): C 177.660 177.660 178.537 -0.877 RESID 96 (Y): CA 62.847 62.847 60.096 2.752 RESID 96 (Y): CB 37.795 37.795 37.990 -0.195 RESID 96 (Y): H 7.600 7.600 8.228 -0.628 RESID 97 (R): N 119.974 119.974 119.634 0.340 RESID 97 (R): HA 3.616 3.616 3.695 -0.079 RESID 97 (R): C 177.618 177.618 177.575 0.043 RESID 97 (R): CA 59.938 59.938 60.003 -0.065 RESID 97 (R): CB 28.599 28.599 29.613 -1.014 RESID 97 (R): H 8.395 8.395 7.509 0.886 RESID 98 (E): N 118.351 118.351 117.084 1.267 RESID 98 (E): HA 3.781 3.781 3.892 -0.111 RESID 98 (E): C 178.982 178.982 178.940 0.042 RESID 98 (E): CA 58.900 58.900 59.335 -0.435 RESID 98 (E): CB 29.435 29.435 28.724 0.711 RESID 98 (E): H 7.970 7.970 7.667 0.303 RESID 99 (Q): N 121.350 121.350 118.591 2.759 RESID 99 (Q): HA 3.946 3.946 4.052 -0.106 RESID 99 (Q): C 177.701 177.701 178.295 -0.594 RESID 99 (Q): CA 59.037 59.037 59.001 0.036 RESID 99 (Q): CB 27.938 27.938 28.606 -0.668 RESID 99 (Q): H 7.907 7.907 7.656 0.251 RESID 100 (I): N 121.310 121.310 120.252 1.058 RESID 100 (I): HA 3.177 3.177 3.349 -0.172 RESID 100 (I): C 177.199 177.199 178.352 -1.153 RESID 100 (I): CA 65.682 65.682 64.819 0.863 RESID 100 (I): CB 37.874 37.874 37.311 0.563 RESID 100 (I): H 7.920 7.920 7.202 0.718 RESID 101 (K): N 118.584 118.584 118.284 0.300 RESID 101 (K): HA 3.951 3.951 4.107 -0.156 RESID 101 (K): C 179.476 179.476 178.931 0.545 RESID 101 (K): CA 59.571 59.571 59.380 0.191 RESID 101 (K): CB 32.227 32.227 31.975 0.252 RESID 101 (K): H 7.782 7.782 7.644 0.138 RESID 102 (R): N 119.152 119.152 119.670 -0.518 RESID 102 (R): HA 4.082 4.082 4.076 0.006 RESID 102 (R): C 179.582 179.582 178.294 1.288 RESID 102 (R): CA 58.946 58.946 58.916 0.029 RESID 102 (R): CB 30.097 30.097 30.015 0.082 RESID 102 (R): H 7.777 7.777 7.203 0.574 RESID 103 (V): N 119.544 119.544 119.560 -0.016 RESID 103 (V): HA 3.837 3.837 3.742 0.095 RESID 103 (V): C 177.919 177.919 178.129 -0.210 RESID 103 (V): CA 65.393 65.393 65.692 -0.299 RESID 103 (V): CB 31.599 31.599 31.694 -0.095 RESID 103 (V): H 8.282 8.282 7.674 0.608 RESID 104 (K): N 117.592 117.592 117.625 -0.033 RESID 104 (K): HA 4.269 4.269 4.205 0.064 RESID 104 (K): C 175.878 175.878 176.533 -0.655 RESID 104 (K): CA 54.797 54.797 56.392 -1.595 RESID 104 (K): CB 30.687 30.687 32.413 -1.726 RESID 104 (K): H 8.117 8.117 8.214 -0.097 RESID 105 (D): N 122.118 122.118 118.134 3.984 RESID 105 (D): HA 4.306 4.306 4.346 -0.040 RESID 105 (D): C 174.496 174.496 175.073 -0.577 RESID 105 (D): CA 54.442 54.442 55.318 -0.876 RESID 105 (D): CB 39.792 39.792 39.224 0.568 RESID 105 (D): H 7.958 7.958 7.809 0.149 RESID 106 (S): N 110.372 110.372 112.278 -1.906 RESID 106 (S): HA 4.565 4.565 4.664 -0.099 RESID 106 (S): C 172.985 172.985 173.089 -0.104 RESID 106 (S): CA 56.779 56.779 57.528 -0.749 RESID 106 (S): CB 65.259 65.259 64.523 0.736 RESID 106 (S): H 7.539 7.539 7.641 -0.102 RESID 107 (D): N 123.301 123.301 121.285 2.016 RESID 107 (D): HA 4.665 4.665 4.525 0.140 RESID 107 (D): C 176.066 176.066 175.739 0.327 RESID 107 (D): CA 54.267 54.267 55.513 -1.246 RESID 107 (D): CB 41.837 41.837 40.827 1.010 RESID 107 (D): H 8.385 8.385 8.703 -0.318 RESID 108 (D): N 122.347 122.347 121.663 0.684 RESID 108 (D): HA 4.882 4.882 4.572 0.310 RESID 108 (D): C 174.386 174.386 174.970 -0.584 RESID 108 (D): CA 53.143 53.143 54.863 -1.720 RESID 108 (D): CB 41.323 41.323 40.186 1.137 RESID 108 (D): H 8.404 8.404 8.010 0.394 RESID 109 (V): N 123.609 123.609 123.484 0.125 RESID 109 (V): HA 4.337 4.337 4.377 -0.040 RESID 109 (V): CA 58.984 58.984 57.984 1.000 RESID 109 (V): CB 34.932 34.932 34.739 0.193 RESID 109 (V): H 7.649 7.649 7.676 -0.027 RESID 110 (P): HA 4.430 4.430 4.595 -0.165 RESID 110 (P): C 175.942 175.942 175.883 0.059 RESID 110 (P): CA 63.872 63.872 62.975 0.897 RESID 110 (P): CB 32.120 32.120 30.591 1.529 RESID 111 (M): N 124.020 124.020 119.497 4.523 RESID 111 (M): HA 5.777 5.777 5.534 0.243 RESID 111 (M): C 173.737 173.737 173.927 -0.190 RESID 111 (M): CA 55.094 55.094 54.449 0.645 RESID 111 (M): CB 37.889 37.889 37.034 0.855 RESID 111 (M): H 8.274 8.274 7.816 0.458 RESID 112 (V): N 118.747 118.747 116.633 2.114 RESID 112 (V): HA 4.341 4.341 4.551 -0.210 RESID 112 (V): C 173.171 173.171 173.659 -0.488 RESID 112 (V): CA 60.943 60.943 60.509 0.434 RESID 112 (V): CB 37.030 37.030 36.403 0.627 RESID 112 (V): H 8.119 8.119 8.436 -0.317 RESID 113 (L): N 129.931 129.931 127.839 2.092 RESID 113 (L): HA 5.157 5.157 5.214 -0.057 RESID 113 (L): C 173.496 173.496 174.942 -1.446 RESID 113 (L): CA 53.828 53.828 53.293 0.535 RESID 113 (L): CB 43.876 43.876 44.373 -0.497 RESID 113 (L): H 8.918 8.918 8.113 0.805 RESID 114 (V): N 129.371 129.371 126.297 3.074 RESID 114 (V): HA 5.117 5.117 5.034 0.083 RESID 114 (V): C 173.667 173.667 175.347 -1.680 RESID 114 (V): CA 60.124 60.124 60.135 -0.011 RESID 114 (V): CB 35.225 35.225 34.645 0.580 RESID 114 (V): H 9.173 9.173 9.378 -0.205 RESID 115 (G): N 115.789 115.789 112.657 3.132 RESID 115 (G): C 171.603 171.603 174.074 -2.471 RESID 115 (G): CA 45.256 45.256 43.816 1.440 RESID 115 (G): H 8.046 8.046 8.955 -0.909 RESID 116 (N): N 122.349 122.349 122.670 -0.321 RESID 116 (N): HA 5.620 5.620 4.519 1.101 RESID 116 (N): C 174.732 174.732 175.423 -0.691 RESID 116 (N): CA 51.492 51.492 53.529 -2.037 RESID 116 (N): CB 41.323 41.323 39.710 1.613 RESID 116 (N): H 8.756 8.756 7.887 0.869 RESID 117 (K): N 113.297 113.297 116.339 -3.042 RESID 117 (K): HA 4.280 4.280 3.953 0.327 RESID 117 (K): C 177.324 177.324 175.433 1.891 RESID 117 (K): CA 57.273 57.273 57.298 -0.025 RESID 117 (K): CB 29.775 29.775 30.558 -0.783 RESID 117 (K): H 7.342 7.342 8.848 -1.506 RESID 118 (C): N 115.340 115.340 115.626 -0.286 RESID 118 (C): HA 4.292 4.292 4.432 -0.140 RESID 118 (C): C 173.325 173.325 174.811 -1.486 RESID 118 (C): CA 60.698 60.698 57.323 3.375 RESID 118 (C): CB 26.387 26.387 28.026 -1.639 RESID 118 (C): H 8.763 8.763 7.739 1.024 RESID 119 (D): N 118.603 118.603 120.661 -2.058 RESID 119 (D): HA 4.476 4.476 4.593 -0.117 RESID 119 (D): C 175.464 175.464 176.338 -0.874 RESID 119 (D): CA 53.951 53.951 54.465 -0.514 RESID 119 (D): CB 41.323 41.323 40.811 0.512 RESID 119 (D): H 8.613 8.613 8.199 0.414 RESID 120 (L): N 122.098 122.098 122.442 -0.344 RESID 120 (L): HA 4.241 4.241 4.229 0.012 RESID 120 (L): C 176.420 176.420 177.022 -0.602 RESID 120 (L): CA 54.723 54.723 54.868 -0.145 RESID 120 (L): CB 41.837 41.837 42.844 -1.007 RESID 120 (L): H 7.802 7.802 7.762 0.040 RESID 121 (A): N 123.959 123.959 126.231 -2.272 RESID 121 (A): HA 4.214 4.214 4.439 -0.225 RESID 121 (A): C 178.717 178.717 176.779 1.938 RESID 121 (A): CA 53.179 53.179 52.479 0.700 RESID 121 (A): CB 18.871 18.871 18.602 0.269 RESID 121 (A): H 8.160 8.160 8.505 -0.345 RESID 122 (A): N 123.078 123.078 121.840 1.238 RESID 122 (A): HA 4.524 4.524 4.489 0.035 RESID 122 (A): C 175.272 175.272 176.727 -1.455 RESID 122 (A): CA 51.259 51.259 51.120 0.139 RESID 122 (A): CB 17.623 17.623 19.285 -1.662 RESID 122 (A): H 7.698 7.698 7.839 -0.141 RESID 123 (R): N 121.454 121.454 119.927 1.527 RESID 123 (R): HA 4.093 4.093 4.112 -0.019 RESID 123 (R): C 176.271 176.271 176.000 0.271 RESID 123 (R): CA 55.596 55.596 56.796 -1.200 RESID 123 (R): CB 32.696 32.696 30.049 2.647 RESID 123 (R): H 7.992 7.992 7.995 -0.003 RESID 124 (T): N 115.617 115.617 113.376 2.241 RESID 124 (T): HA 4.564 4.564 4.447 0.117 RESID 124 (T): C 174.119 174.119 175.133 -1.014 RESID 124 (T): CA 61.746 61.746 62.510 -0.764 RESID 124 (T): CB 69.094 69.094 70.448 -1.354 RESID 124 (T): H 9.145 9.145 9.029 0.116 RESID 125 (V): N 125.688 125.688 125.402 0.286 RESID 125 (V): HA 4.015 4.015 4.006 0.009 RESID 125 (V): C 175.658 175.658 174.954 0.704 RESID 125 (V): CA 61.373 61.373 61.816 -0.443 RESID 125 (V): CB 33.147 33.147 31.395 1.752 RESID 125 (V): H 7.618 7.618 8.215 -0.597 RESID 126 (E): N 128.319 128.319 127.710 0.609 RESID 126 (E): HA 4.228 4.228 4.158 0.070 RESID 126 (E): C 177.986 177.986 177.131 0.855 RESID 126 (E): CA 56.323 56.323 56.392 -0.069 RESID 126 (E): CB 30.158 30.158 30.133 0.025 RESID 126 (E): H 8.727 8.727 8.225 0.502 RESID 127 (S): N 122.970 122.970 117.111 5.859 RESID 127 (S): HA 4.074 4.074 4.165 -0.091 RESID 127 (S): C 176.633 176.633 176.438 0.195 RESID 127 (S): CA 62.598 62.598 62.070 0.528 RESID 127 (S): CB 62.511 62.511 63.127 -0.616 RESID 127 (S): H 9.421 9.421 8.734 0.687 RESID 128 (R): N 119.141 119.141 121.076 -1.935 RESID 128 (R): HA 4.028 4.028 4.068 -0.040 RESID 128 (R): C 177.739 177.739 178.280 -0.541 RESID 128 (R): CA 58.785 58.785 59.055 -0.270 RESID 128 (R): CB 29.752 29.752 29.462 0.290 RESID 128 (R): H 8.675 8.675 8.392 0.283 RESID 129 (Q): N 118.050 118.050 117.325 0.725 RESID 129 (Q): HA 4.091 4.091 3.909 0.182 RESID 129 (Q): C 179.009 179.009 177.724 1.285 RESID 129 (Q): CA 58.389 58.389 59.040 -0.651 RESID 129 (Q): CB 28.916 28.916 28.062 0.854 RESID 129 (Q): H 6.796 6.796 8.512 -1.716 RESID 130 (A): N 124.769 124.769 121.154 3.615 RESID 130 (A): HA 3.933 3.933 3.969 -0.036 RESID 130 (A): C 178.155 178.155 179.599 -1.444 RESID 130 (A): CA 54.760 54.760 54.502 0.258 RESID 130 (A): CB 18.546 18.546 18.029 0.517 RESID 130 (A): H 7.017 7.017 7.415 -0.398 RESID 131 (Q): N 119.215 119.215 117.907 1.308 RESID 131 (Q): HA 3.720 3.720 3.810 -0.090 RESID 131 (Q): C 179.387 179.387 177.928 1.459 RESID 131 (Q): CA 58.815 58.815 59.187 -0.372 RESID 131 (Q): CB 28.503 28.503 28.774 -0.271 RESID 131 (Q): H 8.602 8.602 8.250 0.352 RESID 132 (D): N 121.298 121.298 120.986 0.312 RESID 132 (D): HA 4.371 4.371 4.325 0.046 RESID 132 (D): C 178.855 178.855 178.569 0.286 RESID 132 (D): CA 57.425 57.425 57.271 0.154 RESID 132 (D): CB 40.860 40.860 40.664 0.196 RESID 132 (D): H 8.203 8.203 8.351 -0.148 RESID 133 (L): N 124.786 124.786 120.420 4.366 RESID 133 (L): HA 3.888 3.888 3.956 -0.068 RESID 133 (L): C 178.953 178.953 177.851 1.102 RESID 133 (L): CA 57.827 57.827 57.639 0.188 RESID 133 (L): CB 41.837 41.837 41.680 0.157 RESID 133 (L): H 7.485 7.485 7.268 0.217 RESID 134 (A): N 123.038 123.038 121.699 1.339 RESID 134 (A): HA 3.783 3.783 4.054 -0.271 RESID 134 (A): C 179.902 179.902 179.295 0.607 RESID 134 (A): CA 55.832 55.832 55.353 0.479 RESID 134 (A): CB 18.120 18.120 18.411 -0.291 RESID 134 (A): H 8.426 8.426 7.453 0.973 RESID 135 (R): N 119.537 119.537 117.561 1.976 RESID 135 (R): HA 4.194 4.194 4.005 0.189 RESID 135 (R): C 180.037 180.037 178.581 1.456 RESID 135 (R): CA 59.331 59.331 59.248 0.083 RESID 135 (R): CB 29.864 29.864 30.149 -0.285 RESID 135 (R): H 8.459 8.459 8.585 -0.126 RESID 136 (S): N 118.958 118.958 114.132 4.826 RESID 136 (S): HA 4.277 4.277 4.196 0.081 RESID 136 (S): C 176.127 176.127 175.887 0.240 RESID 136 (S): CA 61.509 61.509 60.649 0.860 RESID 136 (S): CB 62.529 62.529 62.947 -0.418 RESID 136 (S): H 7.944 7.944 7.293 0.651 RESID 137 (Y): N 121.309 121.309 118.969 2.340 RESID 137 (Y): HA 4.907 4.907 4.370 0.537 RESID 137 (Y): C 176.279 176.279 176.557 -0.278 RESID 137 (Y): CA 54.737 54.737 58.487 -3.750 RESID 137 (Y): CB 38.830 38.830 38.531 0.299 RESID 137 (Y): H 7.623 7.623 7.361 0.262 RESID 138 (G): N 112.193 112.193 107.200 4.993 RESID 138 (G): C 175.077 175.077 174.527 0.550 RESID 138 (G): CA 46.439 46.439 45.448 0.991 RESID 138 (G): H 8.328 8.328 7.622 0.706 RESID 139 (I): N 114.227 114.227 116.304 -2.077 RESID 139 (I): HA 5.241 5.241 4.803 0.438 RESID 139 (I): CA 58.420 58.420 57.898 0.522 RESID 139 (I): CB 38.543 38.543 39.086 -0.543 RESID 139 (I): H 8.059 8.059 7.571 0.488 RESID 140 (P): HA 4.627 4.627 4.501 0.126 RESID 140 (P): C 174.570 174.570 175.271 -0.701 RESID 140 (P): CA 62.362 62.362 62.487 -0.125 RESID 140 (P): CB 33.057 33.057 32.560 0.497 RESID 141 (Y): N 121.135 121.135 120.081 1.054 RESID 141 (Y): HA 5.997 5.997 5.589 0.408 RESID 141 (Y): C 174.492 174.492 174.526 -0.034 RESID 141 (Y): CA 54.912 54.912 56.622 -1.710 RESID 141 (Y): CB 40.972 40.972 40.950 0.022 RESID 141 (Y): H 8.252 8.252 8.322 -0.070 RESID 142 (I): N 131.362 131.362 127.708 3.654 RESID 142 (I): HA 3.948 3.948 4.257 -0.309 RESID 142 (I): C 172.977 172.977 174.109 -1.132 RESID 142 (I): CA 59.383 59.383 59.449 -0.066 RESID 142 (I): CB 42.260 42.260 42.028 0.232 RESID 142 (I): H 8.495 8.495 8.300 0.195 RESID 143 (E): N 125.874 125.874 122.656 3.218 RESID 143 (E): HA 4.788 4.788 4.438 0.350 RESID 143 (E): C 176.128 176.128 175.450 0.678 RESID 143 (E): CA 55.647 55.647 55.257 0.390 RESID 143 (E): CB 29.727 29.727 31.889 -2.162 RESID 143 (E): H 7.827 7.827 8.547 -0.720 RESID 144 (T): N 113.629 113.629 114.436 -0.807 RESID 144 (T): HA 5.081 5.081 5.251 -0.170 RESID 144 (T): C 176.136 176.136 172.770 3.366 RESID 144 (T): CA 59.464 59.464 59.694 -0.230 RESID 144 (T): CB 73.639 73.639 71.319 2.321 RESID 144 (T): H 8.800 8.800 7.777 1.023 RESID 145 (S): N 113.706 113.706 113.982 -0.276 RESID 145 (S): HA 4.883 4.883 4.916 -0.033 RESID 145 (S): C 175.707 175.707 173.728 1.979 RESID 145 (S): CA 57.438 57.438 57.418 0.020 RESID 145 (S): CB 64.470 64.470 66.319 -1.849 RESID 145 (S): H 8.807 8.807 7.980 0.827 RESID 146 (A): N 133.500 133.500 127.960 5.540 RESID 146 (A): HA 3.890 3.890 4.080 -0.190 RESID 146 (A): C 175.632 175.632 178.290 -2.658 RESID 146 (A): CA 54.416 54.416 54.679 -0.263 RESID 146 (A): CB 18.605 18.605 18.610 -0.005 RESID 146 (A): H 9.134 9.134 8.706 0.428 RESID 147 (K): N 117.223 117.223 118.228 -1.005 RESID 147 (K): HA 2.616 2.616 4.515 -1.899 RESID 147 (K): C 177.045 177.045 177.302 -0.257 RESID 147 (K): CA 58.119 58.119 58.828 -0.709 RESID 147 (K): CB 33.956 33.956 32.279 1.677 RESID 147 (K): H 7.042 7.042 8.220 -1.178 RESID 148 (T): N 107.404 107.404 107.709 -0.305 RESID 148 (T): HA 4.157 4.157 4.230 -0.073 RESID 148 (T): C 175.979 175.979 174.304 1.675 RESID 148 (T): CA 61.489 61.489 63.143 -1.654 RESID 148 (T): CB 69.911 69.911 69.376 0.535 RESID 148 (T): H 7.721 7.721 7.831 -0.110 RESID 149 (R): N 119.268 119.268 120.317 -1.049 RESID 149 (R): HA 3.476 3.476 4.004 -0.528 RESID 149 (R): C 175.481 175.481 174.034 1.447 RESID 149 (R): CA 59.653 59.653 56.836 2.817 RESID 149 (R): CB 30.445 30.445 28.359 2.086 RESID 149 (R): H 7.814 7.814 7.972 -0.158 RESID 150 (Q): N 125.391 125.391 120.873 4.518 RESID 150 (Q): HA 4.065 4.065 4.490 -0.425 RESID 150 (Q): C 177.007 177.007 176.141 0.866 RESID 150 (Q): CA 57.433 57.433 55.216 2.217 RESID 150 (Q): CB 28.472 28.472 30.606 -2.134 RESID 150 (Q): H 7.833 7.833 7.617 0.216 RESID 151 (G): N 116.380 116.380 114.476 1.904 RESID 151 (G): C 173.581 173.581 174.838 -1.257 RESID 151 (G): CA 46.945 46.945 46.558 0.387 RESID 151 (G): H 8.936 8.936 9.031 -0.095 RESID 152 (V): N 121.822 121.822 118.604 3.218 RESID 152 (V): HA 3.221 3.221 3.551 -0.330 RESID 152 (V): C 177.006 177.006 177.798 -0.792 RESID 152 (V): CA 68.314 68.314 65.507 2.807 RESID 152 (V): CB 31.473 31.473 31.659 -0.186 RESID 152 (V): H 7.099 7.099 8.128 -1.029 RESID 153 (E): N 118.087 118.087 117.089 0.998 RESID 153 (E): HA 3.305 3.305 3.944 -0.639 RESID 153 (E): C 177.163 177.163 178.196 -1.033 RESID 153 (E): CA 60.407 60.407 60.276 0.132 RESID 153 (E): CB 28.787 28.787 28.400 0.387 RESID 153 (E): H 8.271 8.271 8.590 -0.319 RESID 154 (D): N 117.624 117.624 119.533 -1.909 RESID 154 (D): HA 4.205 4.205 4.588 -0.383 RESID 154 (D): C 179.366 179.366 178.064 1.302 RESID 154 (D): CA 57.288 57.288 57.520 -0.232 RESID 154 (D): CB 40.040 40.040 40.623 -0.583 RESID 154 (D): H 8.145 8.145 8.351 -0.206 RESID 155 (A): N 125.270 125.270 121.926 3.344 RESID 155 (A): HA 3.749 3.749 3.993 -0.244 RESID 155 (A): C 177.684 177.684 179.416 -1.732 RESID 155 (A): CA 56.295 56.295 54.760 1.535 RESID 155 (A): CB 17.397 17.397 18.236 -0.839 RESID 155 (A): H 8.603 8.603 7.368 1.235 RESID 156 (F): N 113.772 113.772 117.576 -3.804 RESID 156 (F): HA 3.912 3.912 4.073 -0.161 RESID 156 (F): C 177.975 177.975 177.961 0.014 RESID 156 (F): CA 62.851 62.851 61.573 1.278 RESID 156 (F): CB 39.472 39.472 38.305 1.167 RESID 156 (F): H 7.236 7.236 7.224 0.012 RESID 157 (Y): N 120.499 120.499 117.161 3.338 RESID 157 (Y): HA 4.355 4.355 4.174 0.181 RESID 157 (Y): C 179.097 179.097 178.225 0.872 RESID 157 (Y): CA 58.309 58.309 60.463 -2.154 RESID 157 (Y): CB 35.012 35.012 37.255 -2.243 RESID 157 (Y): H 9.573 9.573 8.542 1.031 RESID 158 (T): N 118.206 118.206 114.514 3.692 RESID 158 (T): HA 3.903 3.903 4.025 -0.122 RESID 158 (T): C 175.656 175.656 176.130 -0.474 RESID 158 (T): CA 67.484 67.484 65.681 1.803 RESID 158 (T): CB 67.819 67.819 68.284 -0.465 RESID 158 (T): H 8.538 8.538 7.616 0.922 RESID 159 (L): N 122.864 122.864 121.361 1.503 RESID 159 (L): HA 3.871 3.871 4.063 -0.192 RESID 159 (L): C 177.513 177.513 178.034 -0.521 RESID 159 (L): CA 57.991 57.991 58.087 -0.096 RESID 159 (L): CB 40.181 40.181 40.979 -0.798 RESID 159 (L): H 7.232 7.232 7.714 -0.482 RESID 160 (V): N 120.322 120.322 118.673 1.649 RESID 160 (V): HA 3.045 3.045 3.270 -0.225 RESID 160 (V): C 177.474 177.474 178.109 -0.635 RESID 160 (V): CA 67.389 67.389 66.641 0.748 RESID 160 (V): CB 30.944 30.944 31.172 -0.228 RESID 160 (V): H 7.517 7.517 7.269 0.248 RESID 161 (R): N 120.151 120.151 118.659 1.492 RESID 161 (R): HA 3.772 3.772 3.996 -0.224 RESID 161 (R): C 179.030 179.030 179.003 0.027 RESID 161 (R): CA 60.935 60.935 59.562 1.373 RESID 161 (R): CB 29.586 29.586 29.908 -0.322 RESID 161 (R): H 8.044 8.044 7.445 0.599 RESID 162 (E): N 119.201 119.201 119.770 -0.569 RESID 162 (E): HA 4.050 4.050 4.195 -0.145 RESID 162 (E): C 179.805 179.805 179.082 0.723 RESID 162 (E): CA 58.867 58.867 58.946 -0.079 RESID 162 (E): CB 30.330 30.330 29.471 0.859 RESID 162 (E): H 8.171 8.171 7.570 0.601 RESID 163 (I): N 123.244 123.244 120.056 3.188 RESID 163 (I): HA 3.583 3.583 3.839 -0.256 RESID 163 (I): C 178.906 178.906 178.289 0.617 RESID 163 (I): CA 66.023 66.023 64.924 1.099 RESID 163 (I): CB 38.204 38.204 37.703 0.501 RESID 163 (I): H 8.174 8.174 8.047 0.127 RESID 164 (R): N 119.842 119.842 118.419 1.423 RESID 164 (R): HA 4.140 4.140 4.177 -0.037 RESID 164 (R): C 177.532 177.532 177.683 -0.151 RESID 164 (R): CA 58.944 58.944 58.586 0.358 RESID 164 (R): CB 31.206 31.206 30.292 0.914 RESID 164 (R): H 8.405 8.405 8.207 0.198 RESID 165 (Q): N 116.762 116.762 115.142 1.620 RESID 165 (Q): HA 4.343 4.343 4.320 0.023 RESID 165 (Q): C 175.218 175.218 176.337 -1.119 RESID 165 (Q): CA 56.100 56.100 56.612 -0.512 RESID 165 (Q): CB 29.236 29.236 30.110 -0.874 RESID 165 (Q): H 7.646 7.646 7.650 -0.004 N HA C CA CB H RESID 3 (E): 1.906 0.856 0.138 -2.183 1.686 -0.223 RESID 4 (Y): -2.000 0.522 -0.821 -0.683 0.676 0.859 RESID 5 (K): 1.650 0.571 0.613 -0.226 -0.987 0.450 RESID 6 (L): 1.671 0.528 0.628 -1.242 -0.054 0.939 RESID 7 (V): -1.727 0.639 -0.998 ----- 2.738 0.283 RESID 8 (V): 0.653 0.239 -0.469 0.215 1.001 0.854 RESID 9 (V): 2.252 0.126 -2.097 0.106 2.270 0.599 RESID 10 (G): 2.692 ----- -0.448 -1.220 ----- -0.443 RESID 11 (A): -0.086 -0.387 0.158 0.821 -0.277 0.334 RESID 12 (G): 1.316 ----- 2.077 1.413 ----- 0.627 RESID 13 (G): 6.769 ----- 0.606 1.769 ----- 0.656 RESID 14 (V): -0.150 -0.381 -1.259 2.721 -0.883 -0.255 RESID 15 (G): 1.271 ----- -2.334 0.345 ----- 0.214 RESID 16 (K): 3.783 -0.351 1.490 1.790 -2.019 0.564 RESID 17 (S): 5.305 0.060 -0.674 0.166 -0.731 1.073 RESID 18 (A): 1.164 0.044 2.099 -0.325 0.327 1.247 RESID 19 (L): 2.831 0.001 -2.205 0.511 1.453 0.496 RESID 20 (T): 2.495 -0.421 -1.045 1.052 -0.669 -0.216 RESID 21 (I): 0.359 -0.239 -2.473 0.020 -0.952 0.935 RESID 22 (Q): 2.533 0.203 0.153 0.314 1.254 -0.423 RESID 23 (L): 2.039 -0.365 1.104 1.502 -1.247 0.191 RESID 24 (I): -1.017 -0.316 0.191 -0.376 -0.194 1.133 RESID 25 (Q): -0.027 0.385 -0.377 -1.000 0.593 0.868 RESID 26 (N): 2.913 0.250 0.223 -0.034 -0.156 -0.371 RESID 27 (H): -2.939 0.131 -0.763 -0.155 0.949 -0.802 RESID 28 (F): 2.644 0.576 -0.197 -0.444 0.366 0.176 RESID 29 (V): 3.829 -0.053 -1.502 -1.502 1.076 -0.351 RESID 30 (D): -2.673 -0.607 1.198 0.065 -0.292 -1.282 RESID 31 (E): 0.798 -0.092 0.518 -0.039 1.067 -0.125 RESID 32 (Y): 6.335 -0.572 0.188 0.047 -0.315 0.633 RESID 33 (D): 6.741 -0.129 ----- -0.443 -0.932 -0.076 RESID 34 (P): ----- -0.182 0.799 -0.381 -0.355 ----- RESID 35 (S): 1.621 0.278 0.242 -0.595 1.472 -0.029 RESID 36 (I): 3.840 -0.122 -0.596 0.962 0.144 -0.289 RESID 37 (E): 5.929 0.546 3.577 -1.563 2.440 -0.406 RESID 38 (D): 3.815 -0.047 -0.809 0.801 1.665 -0.185 RESID 39 (S): 0.385 1.258 0.168 -1.683 1.079 0.251 RESID 40 (Y): 8.489 -0.109 0.035 0.418 -0.213 1.121 RESID 41 (R): 4.267 0.670 1.482 -0.192 0.072 -0.170 RESID 42 (K): 4.949 0.058 -0.548 0.025 1.381 0.535 RESID 43 (Q): 4.890 0.625 0.213 0.441 0.004 0.321 RESID 44 (V): 0.973 0.091 -0.322 -0.120 0.189 0.790 RESID 45 (V): 1.583 0.182 0.362 -0.132 1.019 -0.157 RESID 46 (I): -0.584 -0.210 0.388 -0.086 0.221 0.335 RESID 47 (D): 5.532 -0.105 -0.079 0.227 -0.370 0.464 RESID 48 (G): 0.088 ----- -0.736 -0.290 ----- -0.165 RESID 49 (E): 3.581 0.087 0.138 -0.187 -0.276 0.046 RESID 50 (T): 3.589 0.250 -0.509 -0.993 -0.575 0.362 RESID 51 (C): 1.276 0.318 -2.121 -1.539 0.106 0.945 RESID 52 (L): 0.576 0.180 -1.101 -1.222 1.040 -0.050 RESID 53 (L): 0.305 0.316 -0.986 -0.198 -0.298 -0.014 RESID 54 (D): 2.096 0.478 -0.577 -1.540 1.918 0.646 RESID 55 (I): 1.041 0.728 -0.077 0.958 3.228 1.227 RESID 56 (L): 0.945 0.375 -0.625 -0.916 -1.086 0.790 RESID 57 (D): 1.009 0.025 0.692 1.588 1.311 0.159 RESID 58 (T): 0.803 0.346 -2.006 0.729 1.756 -0.013 RESID 59 (A): 3.020 0.533 0.337 -1.499 1.553 0.267 RESID 60 (G): 6.753 ----- 1.016 1.160 ----- 0.653 RESID 61 (Q): 4.942 0.273 2.376 -0.173 1.213 0.128 RESID 62 (E): 3.491 -0.425 1.035 1.913 -1.109 0.449 RESID 63 (E): 2.791 0.198 1.470 -0.880 1.509 -0.311 RESID 64 (Y): 3.647 -0.085 1.100 0.610 -2.831 0.550 RESID 65 (S): 6.574 -0.193 -0.497 -0.208 -0.182 -0.780 RESID 66 (A): 1.744 0.088 -0.290 -0.339 -0.120 0.413 RESID 67 (M): 1.756 0.236 -0.651 -0.726 0.478 -0.067 RESID 68 (R): 2.087 -0.333 -0.867 -0.380 0.610 -0.489 RESID 69 (D): 1.370 -0.128 -0.038 -0.431 -0.509 0.131 RESID 70 (Q): -0.585 0.014 0.580 0.735 0.233 0.535 RESID 71 (Y): 1.285 -0.020 0.830 -0.888 -0.907 1.052 RESID 72 (M): 3.717 0.079 -2.027 -0.606 0.028 0.230 RESID 73 (R): 1.396 -0.246 0.843 0.401 -0.307 0.324 RESID 74 (T): 2.513 -0.179 1.350 1.433 1.281 0.485 RESID 75 (G): -0.061 ----- -0.927 2.536 ----- 0.262 RESID 76 (E): -0.342 0.385 -0.015 -2.329 1.636 0.829 RESID 77 (G): -2.338 ----- -1.081 0.641 ----- -0.326 RESID 78 (F): 6.199 0.186 -0.108 -0.278 -1.324 0.001 RESID 79 (L): 4.990 -0.533 -0.332 -0.154 -3.290 0.171 RESID 80 (C): -1.597 -0.074 -0.753 -1.147 -1.319 -0.567 RESID 81 (V): 0.158 0.507 0.305 -0.460 1.435 0.192 RESID 82 (F): -2.432 -0.237 -1.705 0.554 -2.665 0.455 RESID 83 (A): -1.278 0.477 1.347 0.409 1.199 0.082 RESID 84 (I): -4.639 0.308 -2.676 -1.212 0.469 0.907 RESID 85 (N): 0.098 0.477 -0.227 -2.387 -0.747 -0.739 RESID 86 (N): 3.498 0.123 -0.615 0.149 0.122 -0.029 RESID 87 (T): 4.421 -0.343 -0.010 -0.438 -0.698 0.561 RESID 88 (K): 4.881 0.115 -0.571 -0.670 -0.790 -0.085 RESID 89 (S): 0.108 -0.176 -0.617 -0.170 0.849 0.127 RESID 90 (F): 3.624 0.015 0.194 -1.575 1.104 -0.498 RESID 91 (E): 4.766 -0.155 1.265 -0.450 -0.235 0.900 RESID 92 (D): -2.096 0.197 -1.211 -0.882 0.447 0.312 RESID 93 (I): 3.729 -0.121 -0.094 -0.841 -2.236 -0.916 RESID 94 (H): -1.205 -0.155 -0.370 0.714 0.502 0.416 RESID 95 (Q): -1.660 0.232 1.042 0.422 0.424 -0.220 RESID 96 (Y): 0.120 -0.046 -0.877 2.752 -0.195 -0.628 RESID 97 (R): 0.340 -0.079 0.043 -0.065 -1.014 0.886 RESID 98 (E): 1.267 -0.111 0.042 -0.435 0.711 0.303 RESID 99 (Q): 2.759 -0.106 -0.594 0.036 -0.668 0.251 RESID 100 (I): 1.058 -0.172 -1.153 0.863 0.563 0.718 RESID 101 (K): 0.300 -0.156 0.545 0.191 0.252 0.138 RESID 102 (R): -0.518 0.006 1.288 0.029 0.082 0.574 RESID 103 (V): -0.016 0.095 -0.210 -0.299 -0.095 0.608 RESID 104 (K): -0.033 0.064 -0.655 -1.595 -1.726 -0.097 RESID 105 (D): 3.984 -0.040 -0.577 -0.876 0.568 0.149 RESID 106 (S): -1.906 -0.099 -0.104 -0.749 0.736 -0.102 RESID 107 (D): 2.016 0.140 0.327 -1.246 1.010 -0.318 RESID 108 (D): 0.684 0.310 -0.584 -1.720 1.137 0.394 RESID 109 (V): 0.125 -0.040 ----- 1.000 0.193 -0.027 RESID 110 (P): ----- -0.165 0.059 0.897 1.529 ----- RESID 111 (M): 4.523 0.243 -0.190 0.645 0.855 0.458 RESID 112 (V): 2.114 -0.210 -0.488 0.434 0.627 -0.317 RESID 113 (L): 2.092 -0.057 -1.446 0.535 -0.497 0.805 RESID 114 (V): 3.074 0.083 -1.680 -0.011 0.580 -0.205 RESID 115 (G): 3.132 ----- -2.471 1.440 ----- -0.909 RESID 116 (N): -0.321 1.101 -0.691 -2.037 1.613 0.869 RESID 117 (K): -3.042 0.327 1.891 -0.025 -0.783 -1.506 RESID 118 (C): -0.286 -0.140 -1.486 3.375 -1.639 1.024 RESID 119 (D): -2.058 -0.117 -0.874 -0.514 0.512 0.414 RESID 120 (L): -0.344 0.012 -0.602 -0.145 -1.007 0.040 RESID 121 (A): -2.272 -0.225 1.938 0.700 0.269 -0.345 RESID 122 (A): 1.238 0.035 -1.455 0.139 -1.662 -0.141 RESID 123 (R): 1.527 -0.019 0.271 -1.200 2.647 -0.003 RESID 124 (T): 2.241 0.117 -1.014 -0.764 -1.354 0.116 RESID 125 (V): 0.286 0.009 0.704 -0.443 1.752 -0.597 RESID 126 (E): 0.609 0.070 0.855 -0.069 0.025 0.502 RESID 127 (S): 5.859 -0.091 0.195 0.528 -0.616 0.687 RESID 128 (R): -1.935 -0.040 -0.541 -0.270 0.290 0.283 RESID 129 (Q): 0.725 0.182 1.285 -0.651 0.854 -1.716 RESID 130 (A): 3.615 -0.036 -1.444 0.258 0.517 -0.398 RESID 131 (Q): 1.308 -0.090 1.459 -0.372 -0.271 0.352 RESID 132 (D): 0.312 0.046 0.286 0.154 0.196 -0.148 RESID 133 (L): 4.366 -0.068 1.102 0.188 0.157 0.217 RESID 134 (A): 1.339 -0.271 0.607 0.479 -0.291 0.973 RESID 135 (R): 1.976 0.189 1.456 0.083 -0.285 -0.126 RESID 136 (S): 4.826 0.081 0.240 0.860 -0.418 0.651 RESID 137 (Y): 2.340 0.537 -0.278 -3.750 0.299 0.262 RESID 138 (G): 4.993 ----- 0.550 0.991 ----- 0.706 RESID 139 (I): -2.077 0.438 ----- 0.522 -0.543 0.488 RESID 140 (P): ----- 0.126 -0.701 -0.125 0.497 ----- RESID 141 (Y): 1.054 0.408 -0.034 -1.710 0.022 -0.070 RESID 142 (I): 3.654 -0.309 -1.132 -0.066 0.232 0.195 RESID 143 (E): 3.218 0.350 0.678 0.390 -2.162 -0.720 RESID 144 (T): -0.807 -0.170 3.366 -0.230 2.321 1.023 RESID 145 (S): -0.276 -0.033 1.979 0.020 -1.849 0.827 RESID 146 (A): 5.540 -0.190 -2.658 -0.263 -0.005 0.428 RESID 147 (K): -1.005 -1.899 -0.257 -0.709 1.677 -1.178 RESID 148 (T): -0.305 -0.073 1.675 -1.654 0.535 -0.110 RESID 149 (R): -1.049 -0.528 1.447 2.817 2.086 -0.158 RESID 150 (Q): 4.518 -0.425 0.866 2.217 -2.134 0.216 RESID 151 (G): 1.904 ----- -1.257 0.387 ----- -0.095 RESID 152 (V): 3.218 -0.330 -0.792 2.807 -0.186 -1.029 RESID 153 (E): 0.998 -0.639 -1.033 0.132 0.387 -0.319 RESID 154 (D): -1.909 -0.383 1.302 -0.232 -0.583 -0.206 RESID 155 (A): 3.344 -0.244 -1.732 1.535 -0.839 1.235 RESID 156 (F): -3.804 -0.161 0.014 1.278 1.167 0.012 RESID 157 (Y): 3.338 0.181 0.872 -2.154 -2.243 1.031 RESID 158 (T): 3.692 -0.122 -0.474 1.803 -0.465 0.922 RESID 159 (L): 1.503 -0.192 -0.521 -0.096 -0.798 -0.482 RESID 160 (V): 1.649 -0.225 -0.635 0.748 -0.228 0.248 RESID 161 (R): 1.492 -0.224 0.027 1.373 -0.322 0.599 RESID 162 (E): -0.569 -0.145 0.723 -0.079 0.859 0.601 RESID 163 (I): 3.188 -0.256 0.617 1.099 0.501 0.127 RESID 164 (R): 1.423 -0.037 -0.151 0.358 0.914 0.198 RESID 165 (Q): 1.620 0.023 -1.119 -0.512 -0.874 -0.004 DATA CS_STAT_INFO N RMS: 2.989 ppm Count: 161 Average Difference: -1.697 +/- 2.469 ppm DATA CS_STAT_INFO HA RMS: 0.427 ppm Count: 175 Average Difference: -0.021 +/- 0.427 ppm DATA CS_STAT_INFO C RMS: 1.119 ppm Count: 161 Average Difference: 0.089 +/- 1.119 ppm DATA CS_STAT_INFO CA RMS: 1.104 ppm Count: 163 Average Difference: -0.008 +/- 1.108 ppm DATA CS_STAT_INFO CB RMS: 1.152 ppm Count: 153 Average Difference: -0.129 +/- 1.149 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 161 Average Difference: -0.183 +/- 0.558 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): N 124.188 124.188 116.920 7.268 RESID 2 (T): HA 3.983 3.983 4.382 -0.399 RESID 2 (T): C 171.971 171.971 173.323 -1.352 RESID 2 (T): CA 63.551 63.551 61.901 1.650 RESID 2 (T): CB 69.619 69.619 70.385 -0.766 RESID 2 (T): H 8.667 8.667 8.508 0.159 RESID 3 (E): N 127.895 127.895 124.989 2.906 RESID 3 (E): HA 5.280 5.280 4.371 0.909 RESID 3 (E): C 175.089 175.089 174.669 0.420 RESID 3 (E): CA 53.636 53.636 55.957 -2.321 RESID 3 (E): CB 32.029 32.029 31.541 0.488 RESID 3 (E): H 8.316 8.316 8.424 -0.108 RESID 4 (Y): N 123.375 123.375 123.891 -0.516 RESID 4 (Y): HA 5.131 5.131 4.703 0.428 RESID 4 (Y): C 174.621 174.621 174.634 -0.013 RESID 4 (Y): CA 56.649 56.649 56.816 -0.167 RESID 4 (Y): CB 41.323 41.323 41.736 -0.413 RESID 4 (Y): H 8.739 8.739 8.284 0.455 RESID 5 (K): N 125.147 125.147 126.085 -0.938 RESID 5 (K): HA 5.168 5.168 4.484 0.684 RESID 5 (K): C 175.291 175.291 175.071 0.220 RESID 5 (K): CA 55.145 55.145 55.696 -0.550 RESID 5 (K): CB 32.225 32.225 32.871 -0.646 RESID 5 (K): H 9.142 9.142 8.838 0.304 RESID 6 (L): N 127.306 127.306 127.298 0.008 RESID 6 (L): HA 4.970 4.970 4.358 0.612 RESID 6 (L): C 175.298 175.298 174.799 0.499 RESID 6 (L): CA 52.743 52.743 53.429 -0.686 RESID 6 (L): CB 43.063 43.063 41.076 1.987 RESID 6 (L): H 9.150 9.150 8.751 0.399 RESID 7 (V): N 123.170 123.170 127.217 -4.047 RESID 7 (V): HA 4.827 4.827 4.100 0.727 RESID 7 (V): C 174.230 174.230 174.766 -0.536 RESID 7 (V): CB 34.048 34.048 31.272 2.776 RESID 7 (V): H 8.113 8.113 7.925 0.188 RESID 8 (V): N 129.854 129.854 127.963 1.891 RESID 8 (V): HA 4.669 4.669 4.463 0.206 RESID 8 (V): C 175.377 175.377 176.107 -0.730 RESID 8 (V): CA 61.935 61.935 61.486 0.449 RESID 8 (V): CB 32.496 32.496 32.156 0.340 RESID 8 (V): H 8.707 8.707 7.747 0.960 RESID 9 (V): N 121.835 121.835 119.486 2.349 RESID 9 (V): HA 4.616 4.616 4.571 0.045 RESID 9 (V): C 172.824 172.824 174.762 -1.938 RESID 9 (V): CA 58.963 58.963 59.259 -0.296 RESID 9 (V): CB 35.405 35.405 34.307 1.098 RESID 9 (V): H 9.107 9.107 7.983 1.124 RESID 10 (G): N 109.233 109.233 104.794 4.439 RESID 10 (G): C 172.504 172.504 172.565 -0.061 RESID 10 (G): CA 43.848 43.848 45.454 -1.606 RESID 10 (G): H 7.394 7.394 7.759 -0.365 RESID 11 (A): N 123.120 123.120 122.153 0.967 RESID 11 (A): HA 4.547 4.547 5.000 -0.453 RESID 11 (A): C 177.371 177.371 177.970 -0.599 RESID 11 (A): CA 52.236 52.236 51.330 0.906 RESID 11 (A): CB 19.807 19.807 19.342 0.465 RESID 11 (A): H 9.054 9.054 8.626 0.428 RESID 12 (G): N 107.391 107.391 109.593 -2.202 RESID 12 (G): C 176.858 176.858 176.132 0.726 RESID 12 (G): CA 46.465 46.465 45.361 1.104 RESID 12 (G): H 8.694 8.694 8.334 0.360 RESID 13 (G): N 114.596 114.596 112.307 2.289 RESID 13 (G): C 174.661 174.661 174.599 0.062 RESID 13 (G): CA 46.545 46.545 44.540 2.005 RESID 13 (G): H 8.916 8.916 8.386 0.530 RESID 14 (V): N 113.376 113.376 114.268 -0.892 RESID 14 (V): HA 4.008 4.008 4.431 -0.423 RESID 14 (V): C 174.469 174.469 176.109 -1.640 RESID 14 (V): CA 62.825 62.825 60.656 2.170 RESID 14 (V): CB 31.740 31.740 32.657 -0.917 RESID 14 (V): H 7.427 7.427 7.434 -0.007 RESID 15 (G): N 109.392 109.392 109.790 -0.398 RESID 15 (G): C 173.254 173.254 175.180 -1.926 RESID 15 (G): CA 45.708 45.708 46.187 -0.479 RESID 15 (G): H 8.388 8.388 7.944 0.444 RESID 16 (K): N 124.844 124.844 119.346 5.498 RESID 16 (K): HA 3.537 3.537 3.999 -0.462 RESID 16 (K): C 179.106 179.106 178.167 0.939 RESID 16 (K): CA 60.990 60.990 58.832 2.158 RESID 16 (K): CB 29.967 29.967 31.989 -2.022 RESID 16 (K): H 9.097 9.097 8.187 0.910 RESID 17 (S): N 121.228 121.228 114.313 6.915 RESID 17 (S): HA 4.292 4.292 4.265 0.027 RESID 17 (S): C 175.697 175.697 176.009 -0.312 RESID 17 (S): CA 61.346 61.346 60.529 0.817 RESID 17 (S): CB 61.337 61.337 62.160 -0.823 RESID 17 (S): H 9.546 9.546 8.300 1.246 RESID 18 (A): N 126.557 126.557 124.545 2.012 RESID 18 (A): HA 3.946 3.946 3.721 0.225 RESID 18 (A): C 181.834 181.834 179.208 2.626 RESID 18 (A): CA 54.587 54.587 54.448 0.139 RESID 18 (A): CB 18.539 18.539 18.011 0.528 RESID 18 (A): H 9.189 9.189 7.786 1.403 RESID 19 (L): N 121.712 121.712 117.593 4.119 RESID 19 (L): HA 3.878 3.878 3.946 -0.068 RESID 19 (L): C 177.485 177.485 179.420 -1.935 RESID 19 (L): CA 58.729 58.729 57.955 0.774 RESID 19 (L): CB 43.227 43.227 41.493 1.734 RESID 19 (L): H 8.817 8.817 7.571 1.246 RESID 20 (T): N 118.148 118.148 116.370 1.778 RESID 20 (T): HA 3.401 3.401 3.992 -0.591 RESID 20 (T): C 175.714 175.714 176.796 -1.082 RESID 20 (T): CA 68.122 68.122 66.934 1.188 RESID 20 (T): CB 68.196 68.196 68.755 -0.559 RESID 20 (T): H 7.517 7.517 7.307 0.210 RESID 21 (I): N 121.987 121.987 120.593 1.394 RESID 21 (I): HA 3.302 3.302 3.600 -0.298 RESID 21 (I): C 175.380 175.380 178.308 -2.928 RESID 21 (I): CA 64.278 64.278 62.302 1.976 RESID 21 (I): CB 36.758 36.758 36.306 0.452 RESID 21 (I): H 8.950 8.950 7.925 1.025 RESID 22 (Q): N 121.898 121.898 119.435 2.463 RESID 22 (Q): HA 4.334 4.334 3.968 0.366 RESID 22 (Q): C 179.058 179.058 178.355 0.703 RESID 22 (Q): CA 58.796 58.796 59.258 -0.462 RESID 22 (Q): CB 29.752 29.752 28.288 1.464 RESID 22 (Q): H 8.094 8.094 8.250 -0.156 RESID 23 (L): N 121.426 121.426 118.942 2.484 RESID 23 (L): HA 3.765 3.765 4.076 -0.311 RESID 23 (L): C 178.155 178.155 178.264 -0.109 RESID 23 (L): CA 58.304 58.304 56.992 1.312 RESID 23 (L): CB 40.637 40.637 41.648 -1.011 RESID 23 (L): H 7.746 7.746 7.340 0.406 RESID 24 (I): N 115.325 115.325 116.739 -1.414 RESID 24 (I): HA 3.697 3.697 3.794 -0.097 RESID 24 (I): C 177.421 177.421 177.002 0.419 RESID 24 (I): CA 62.050 62.050 63.152 -1.102 RESID 24 (I): CB 37.183 37.183 37.507 -0.324 RESID 24 (I): H 8.115 8.115 7.205 0.910 RESID 25 (Q): N 117.213 117.213 117.852 -0.639 RESID 25 (Q): HA 4.539 4.539 4.381 0.158 RESID 25 (Q): C 176.149 176.149 174.196 1.953 RESID 25 (Q): CA 55.234 55.234 54.078 1.156 RESID 25 (Q): CB 30.184 30.184 28.899 1.285 RESID 25 (Q): H 8.887 8.887 7.910 0.977 RESID 26 (N): N 117.820 117.820 122.766 -4.946 RESID 26 (N): HA 4.807 4.807 4.553 0.254 RESID 26 (N): C 174.051 174.051 175.071 -1.020 RESID 26 (N): CA 54.310 54.310 53.781 0.529 RESID 26 (N): CB 37.184 37.184 37.789 -0.605 RESID 26 (N): H 7.982 7.982 8.823 -0.841 RESID 27 (H): N 112.968 112.968 117.332 -4.364 RESID 27 (H): HA 4.889 4.889 4.812 0.077 RESID 27 (H): C 172.514 172.514 174.882 -2.368 RESID 27 (H): CA 54.314 54.314 55.128 -0.814 RESID 27 (H): CB 32.616 32.616 30.770 1.846 RESID 27 (H): H 6.804 6.804 8.779 -1.975 RESID 28 (F): N 123.605 123.605 119.561 4.044 RESID 28 (F): HA 4.914 4.914 4.115 0.799 RESID 28 (F): C 174.641 174.641 173.618 1.023 RESID 28 (F): CA 55.754 55.754 58.532 -2.779 RESID 28 (F): CB 40.573 40.573 38.666 1.907 RESID 28 (F): H 8.462 8.462 7.880 0.582 RESID 29 (V): N 126.695 126.695 124.616 2.079 RESID 29 (V): HA 3.911 3.911 3.873 0.038 RESID 29 (V): C 173.764 173.764 175.129 -1.365 RESID 29 (V): CA 61.275 61.275 64.004 -2.729 RESID 29 (V): CB 33.154 33.154 31.882 1.272 RESID 29 (V): H 7.537 7.537 7.986 -0.449 RESID 30 (D): N 123.271 123.271 122.004 1.267 RESID 30 (D): HA 4.185 4.185 4.835 -0.650 RESID 30 (D): C 176.129 176.129 175.817 0.312 RESID 30 (D): CA 54.662 54.662 55.057 -0.395 RESID 30 (D): CB 41.323 41.323 41.786 -0.463 RESID 30 (D): H 7.618 7.618 8.614 -0.996 RESID 31 (E): N 119.730 119.730 121.704 -1.974 RESID 31 (E): HA 4.262 4.262 4.738 -0.476 RESID 31 (E): C 174.901 174.901 175.813 -0.912 RESID 31 (E): CA 56.137 56.137 55.803 0.334 RESID 31 (E): CB 30.459 30.459 28.939 1.520 RESID 31 (E): H 7.857 7.857 8.656 -0.799 RESID 32 (Y): N 123.296 123.296 117.644 5.652 RESID 32 (Y): HA 4.486 4.486 4.912 -0.426 RESID 32 (Y): C 174.370 174.370 174.351 0.019 RESID 32 (Y): CA 57.511 57.511 56.515 0.996 RESID 32 (Y): CB 39.199 39.199 39.706 -0.507 RESID 32 (Y): H 8.244 8.244 7.935 0.309 RESID 33 (D): N 127.452 127.452 121.820 5.632 RESID 33 (D): HA 4.891 4.891 4.754 0.137 RESID 33 (D): CA 51.207 51.207 51.942 -0.735 RESID 33 (D): CB 41.837 41.837 42.019 -0.182 RESID 33 (D): H 8.158 8.158 8.565 -0.407 RESID 34 (P): HA 4.405 4.405 4.361 0.044 RESID 34 (P): C 176.938 176.938 175.766 1.172 RESID 34 (P): CA 63.068 63.068 63.106 -0.038 RESID 34 (P): CB 32.089 32.089 31.963 0.126 RESID 35 (S): N 117.575 117.575 115.197 2.378 RESID 35 (S): HA 4.433 4.433 4.151 0.282 RESID 35 (S): C 174.777 174.777 173.820 0.957 RESID 35 (S): CA 58.346 58.346 59.321 -0.975 RESID 35 (S): CB 63.704 63.704 62.103 1.601 RESID 35 (S): H 8.495 8.495 8.541 -0.046 RESID 36 (I): N 123.018 123.018 118.784 4.234 RESID 36 (I): HA 4.219 4.219 4.546 -0.327 RESID 36 (I): C 175.966 175.966 174.174 1.792 RESID 36 (I): CA 61.665 61.665 59.572 2.094 RESID 36 (I): CB 38.745 38.745 42.030 -3.285 RESID 36 (I): H 7.919 7.919 7.948 -0.029 RESID 37 (E): N 124.699 124.699 120.116 4.583 RESID 37 (E): HA 4.381 4.381 4.423 -0.042 RESID 37 (E): C 179.069 179.069 175.927 3.142 RESID 37 (E): CA 56.223 56.223 55.737 0.486 RESID 37 (E): CB 30.616 30.616 30.253 0.363 RESID 37 (E): H 8.201 8.201 8.514 -0.313 RESID 38 (D): N 121.902 121.902 120.598 1.304 RESID 38 (D): HA 4.622 4.622 4.513 0.108 RESID 38 (D): C 174.634 174.634 175.405 -0.771 RESID 38 (D): CA 54.095 54.095 53.424 0.671 RESID 38 (D): CB 41.837 41.837 38.980 2.857 RESID 38 (D): H 8.094 8.094 8.113 -0.019 RESID 39 (S): N 114.779 114.779 115.378 -0.599 RESID 39 (S): HA 4.923 4.923 4.099 0.824 RESID 39 (S): C 173.339 173.339 174.400 -1.061 RESID 39 (S): CA 57.023 57.023 59.275 -2.252 RESID 39 (S): CB 64.751 64.751 63.875 0.876 RESID 39 (S): H 7.792 7.792 7.635 0.157 RESID 40 (Y): N 124.235 124.235 126.640 -2.405 RESID 40 (Y): HA 4.662 4.662 4.588 0.074 RESID 40 (Y): C 173.910 173.910 174.784 -0.874 RESID 40 (Y): CA 56.944 56.944 56.666 0.278 RESID 40 (Y): CB 41.323 41.323 40.022 1.301 RESID 40 (Y): H 8.976 8.976 7.879 1.097 RESID 41 (R): N 121.906 121.906 119.354 2.552 RESID 41 (R): HA 5.802 5.802 5.009 0.793 RESID 41 (R): C 176.150 176.150 175.099 1.051 RESID 41 (R): CA 54.129 54.129 55.196 -1.067 RESID 41 (R): CB 34.105 34.105 31.972 2.133 RESID 41 (R): H 8.238 8.238 8.621 -0.383 RESID 42 (K): N 123.924 123.924 124.744 -0.820 RESID 42 (K): HA 4.508 4.508 4.576 -0.068 RESID 42 (K): C 173.710 173.710 174.762 -1.052 RESID 42 (K): CA 55.651 55.651 54.488 1.163 RESID 42 (K): CB 38.139 38.139 35.589 2.550 RESID 42 (K): H 8.705 8.705 8.860 -0.155 RESID 43 (Q): N 130.301 130.301 126.123 4.178 RESID 43 (Q): HA 5.230 5.230 4.924 0.306 RESID 43 (Q): C 175.254 175.254 174.809 0.445 RESID 43 (Q): CA 55.496 55.496 54.902 0.594 RESID 43 (Q): CB 29.892 29.892 30.327 -0.435 RESID 43 (Q): H 8.897 8.897 8.568 0.329 RESID 44 (V): N 122.354 122.354 120.997 1.357 RESID 44 (V): HA 4.772 4.772 4.673 0.099 RESID 44 (V): C 173.116 173.116 173.273 -0.157 RESID 44 (V): CA 59.238 59.238 59.094 0.144 RESID 44 (V): CB 35.888 35.888 35.683 0.205 RESID 44 (V): H 9.104 9.104 8.685 0.419 RESID 45 (V): N 122.385 122.385 119.993 2.392 RESID 45 (V): HA 4.462 4.462 4.481 -0.019 RESID 45 (V): C 175.450 175.450 175.539 -0.089 RESID 45 (V): CA 61.832 61.832 61.282 0.550 RESID 45 (V): CB 32.228 32.228 32.030 0.198 RESID 45 (V): H 8.100 8.100 8.400 -0.300 RESID 46 (I): N 126.953 126.953 128.529 -1.576 RESID 46 (I): HA 3.995 3.995 3.987 0.008 RESID 46 (I): C 176.424 176.424 175.639 0.785 RESID 46 (I): CA 60.343 60.343 60.716 -0.373 RESID 46 (I): CB 40.096 40.096 36.221 3.875 RESID 46 (I): H 8.118 8.118 8.658 -0.540 RESID 47 (D): N 132.206 132.206 128.233 3.973 RESID 47 (D): HA 4.267 4.267 4.350 -0.083 RESID 47 (D): C 176.121 176.121 176.650 -0.529 RESID 47 (D): CA 55.267 55.267 54.584 0.683 RESID 47 (D): CB 39.203 39.203 38.618 0.585 RESID 47 (D): H 9.605 9.605 8.815 0.790 RESID 48 (G): N 104.275 104.275 105.495 -1.220 RESID 48 (G): C 173.219 173.219 173.334 -0.115 RESID 48 (G): CA 45.318 45.318 45.565 -0.247 RESID 48 (G): H 8.332 8.332 8.498 -0.166 RESID 49 (E): N 123.384 123.384 119.018 4.366 RESID 49 (E): HA 4.691 4.691 4.491 0.200 RESID 49 (E): C 175.614 175.614 175.443 0.171 RESID 49 (E): CA 54.719 54.719 53.949 0.770 RESID 49 (E): CB 31.803 31.803 30.997 0.806 RESID 49 (E): H 7.684 7.684 7.939 -0.255 RESID 50 (T): N 127.153 127.153 122.740 4.413 RESID 50 (T): HA 4.727 4.727 4.905 -0.178 RESID 50 (T): C 173.530 173.530 174.676 -1.146 RESID 50 (T): CA 63.521 63.521 64.419 -0.898 RESID 50 (T): CB 68.478 68.478 69.233 -0.755 RESID 50 (T): H 8.951 8.951 8.641 0.310 RESID 51 (C): N 124.835 124.835 120.501 4.334 RESID 51 (C): HA 5.086 5.086 4.772 0.314 RESID 51 (C): C 170.937 170.937 172.597 -1.660 RESID 51 (C): CA 56.423 56.423 57.507 -1.084 RESID 51 (C): CB 31.549 31.549 31.255 0.294 RESID 51 (C): H 9.424 9.424 8.813 0.611 RESID 52 (L): N 123.111 123.111 123.447 -0.336 RESID 52 (L): HA 4.943 4.943 4.582 0.361 RESID 52 (L): C 175.044 175.044 175.587 -0.543 RESID 52 (L): CA 53.372 53.372 54.407 -1.035 RESID 52 (L): CB 44.304 44.304 43.215 1.089 RESID 52 (L): H 8.803 8.803 9.042 -0.239 RESID 53 (L): N 124.540 124.540 125.954 -1.414 RESID 53 (L): HA 4.888 4.888 4.679 0.209 RESID 53 (L): C 174.358 174.358 175.157 -0.799 RESID 53 (L): CA 53.490 53.490 53.956 -0.466 RESID 53 (L): CB 42.195 42.195 43.682 -1.487 RESID 53 (L): H 9.054 9.054 9.271 -0.217 RESID 54 (D): N 126.666 126.666 126.087 0.579 RESID 54 (D): HA 5.225 5.225 5.267 -0.042 RESID 54 (D): C 174.846 174.846 175.410 -0.564 RESID 54 (D): CA 53.040 53.040 52.199 0.841 RESID 54 (D): CB 42.622 42.622 40.964 1.658 RESID 54 (D): H 8.739 8.739 9.097 -0.358 RESID 55 (I): N 125.100 125.100 124.118 0.982 RESID 55 (I): HA 4.690 4.690 4.308 0.382 RESID 55 (I): C 174.745 174.745 175.062 -0.317 RESID 55 (I): CA 60.331 60.331 59.140 1.191 RESID 55 (I): CB 39.682 39.682 36.739 2.943 RESID 55 (I): H 9.115 9.115 8.360 0.755 RESID 56 (L): N 131.208 131.208 128.719 2.489 RESID 56 (L): HA 4.667 4.667 4.513 0.154 RESID 56 (L): C 174.063 174.063 174.673 -0.610 RESID 56 (L): CA 53.795 53.795 54.165 -0.370 RESID 56 (L): CB 42.256 42.256 43.979 -1.723 RESID 56 (L): H 9.014 9.014 8.725 0.289 RESID 57 (D): N 128.415 128.415 124.654 3.761 RESID 57 (D): HA 4.783 4.783 4.798 -0.015 RESID 57 (D): C 176.341 176.341 175.788 0.553 RESID 57 (D): CA 52.988 52.988 52.168 0.820 RESID 57 (D): CB 41.837 41.837 41.219 0.618 RESID 57 (D): H 8.657 8.657 8.461 0.196 RESID 58 (T): N 114.950 114.950 114.642 0.308 RESID 58 (T): HA 4.425 4.425 4.317 0.108 RESID 58 (T): C 172.734 172.734 174.742 -2.008 RESID 58 (T): CA 61.488 61.488 61.576 -0.088 RESID 58 (T): CB 71.398 71.398 69.829 1.569 RESID 58 (T): H 7.369 7.369 8.042 -0.673 RESID 59 (A): N 123.940 123.940 121.280 2.660 RESID 59 (A): HA 4.764 4.764 4.594 0.170 RESID 59 (A): C 179.480 179.480 176.786 2.694 RESID 59 (A): CA 51.422 51.422 51.694 -0.272 RESID 59 (A): CB 20.796 20.796 20.506 0.290 RESID 59 (A): H 8.329 8.329 8.541 -0.212 RESID 60 (G): N 112.527 112.527 106.201 6.326 RESID 60 (G): C 174.938 174.938 175.457 -0.519 RESID 60 (G): CA 46.057 46.057 45.739 0.318 RESID 60 (G): H 9.397 9.397 8.905 0.492 RESID 61 (Q): N 120.877 120.877 119.010 1.867 RESID 61 (Q): HA 4.422 4.422 4.578 -0.156 RESID 61 (Q): C 176.298 176.298 176.501 -0.203 RESID 61 (Q): CA 56.355 56.355 56.321 0.034 RESID 61 (Q): CB 29.438 29.438 29.788 -0.350 RESID 61 (Q): H 8.237 8.237 8.305 -0.068 RESID 62 (E): N 123.751 123.751 119.767 3.984 RESID 62 (E): HA 4.208 4.208 4.046 0.162 RESID 62 (E): C 177.032 177.032 175.929 1.103 RESID 62 (E): CA 57.801 57.801 55.866 1.935 RESID 62 (E): CB 29.834 29.834 29.807 0.027 RESID 62 (E): H 8.738 8.738 8.372 0.366 RESID 63 (E): N 121.861 121.861 118.869 2.992 RESID 63 (E): HA 4.228 4.228 3.769 0.459 RESID 63 (E): C 176.145 176.145 175.566 0.579 RESID 63 (E): CA 57.026 57.026 57.600 -0.574 RESID 63 (E): CB 30.231 30.231 29.872 0.359 RESID 63 (E): H 8.607 8.607 8.366 0.241 RESID 64 (Y): N 121.801 121.801 118.317 3.484 RESID 64 (Y): HA 4.587 4.587 4.749 -0.162 RESID 64 (Y): C 175.965 175.965 177.433 -1.468 RESID 64 (Y): CA 58.160 58.160 58.431 -0.271 RESID 64 (Y): CB 38.288 38.288 38.155 0.133 RESID 64 (Y): H 8.225 8.225 8.361 -0.136 RESID 65 (S): N 120.137 120.137 119.735 0.402 RESID 65 (S): HA 4.269 4.269 4.191 0.078 RESID 65 (S): C 174.912 174.912 176.633 -1.721 RESID 65 (S): CA 58.755 58.755 61.786 -3.031 RESID 65 (S): CB 63.755 63.755 62.613 1.142 RESID 65 (S): H 7.884 7.884 9.096 -1.212 RESID 66 (A): N 127.848 127.848 124.588 3.260 RESID 66 (A): HA 4.193 4.193 4.044 0.149 RESID 66 (A): C 179.820 179.820 179.447 0.373 RESID 66 (A): CA 54.595 54.595 54.687 -0.092 RESID 66 (A): CB 18.264 18.264 18.208 0.056 RESID 66 (A): H 8.706 8.706 8.557 0.149 RESID 67 (M): N 118.448 118.448 117.574 0.874 RESID 67 (M): HA 4.271 4.271 4.052 0.219 RESID 67 (M): C 177.098 177.098 177.722 -0.624 RESID 67 (M): CA 56.915 56.915 57.321 -0.406 RESID 67 (M): CB 32.031 32.031 32.585 -0.554 RESID 67 (M): H 8.007 8.007 7.694 0.313 RESID 68 (R): N 121.351 121.351 120.798 0.553 RESID 68 (R): HA 3.793 3.793 4.019 -0.226 RESID 68 (R): C 177.730 177.730 178.098 -0.368 RESID 68 (R): CA 59.093 59.093 60.145 -1.052 RESID 68 (R): CB 30.118 30.118 30.110 0.008 RESID 68 (R): H 7.761 7.761 8.432 -0.671 RESID 69 (D): N 119.938 119.938 117.708 2.230 RESID 69 (D): HA 4.286 4.286 4.464 -0.178 RESID 69 (D): C 177.998 177.998 177.892 0.106 RESID 69 (D): CA 57.555 57.555 57.442 0.113 RESID 69 (D): CB 40.401 40.401 40.621 -0.220 RESID 69 (D): H 8.077 8.077 7.767 0.310 RESID 70 (Q): N 119.151 119.151 120.172 -1.021 RESID 70 (Q): HA 4.050 4.050 4.035 0.015 RESID 70 (Q): C 178.837 178.837 178.457 0.380 RESID 70 (Q): CA 58.920 58.920 58.249 0.670 RESID 70 (Q): CB 28.063 28.063 27.910 0.153 RESID 70 (Q): H 7.789 7.789 7.561 0.228 RESID 71 (Y): N 119.847 119.847 118.402 1.445 RESID 71 (Y): HA 4.548 4.548 4.487 0.061 RESID 71 (Y): C 178.680 178.680 178.703 -0.023 RESID 71 (Y): CA 58.785 58.785 59.464 -0.679 RESID 71 (Y): CB 36.986 36.986 37.901 -0.915 RESID 71 (Y): H 8.131 8.131 7.378 0.753 RESID 72 (M): N 119.987 119.987 118.649 1.338 RESID 72 (M): HA 4.402 4.402 4.468 -0.066 RESID 72 (M): C 177.008 177.008 178.715 -1.707 RESID 72 (M): CA 59.028 59.028 59.562 -0.534 RESID 72 (M): CB 32.709 32.709 32.190 0.519 RESID 72 (M): H 8.380 8.380 7.752 0.628 RESID 73 (R): N 117.792 117.792 117.360 0.432 RESID 73 (R): HA 3.914 3.914 4.228 -0.314 RESID 73 (R): C 178.169 178.169 177.790 0.379 RESID 73 (R): CA 59.493 59.493 58.745 0.748 RESID 73 (R): CB 30.100 30.100 30.304 -0.204 RESID 73 (R): H 7.992 7.992 7.866 0.126 RESID 74 (T): N 110.012 110.012 108.220 1.792 RESID 74 (T): HA 4.242 4.242 4.568 -0.326 RESID 74 (T): C 175.640 175.640 174.622 1.018 RESID 74 (T): CA 62.863 62.863 61.437 1.427 RESID 74 (T): CB 69.808 69.808 69.299 0.509 RESID 74 (T): H 7.718 7.718 7.574 0.144 RESID 75 (G): N 109.297 109.297 109.284 0.013 RESID 75 (G): C 172.419 172.419 173.142 -0.723 RESID 75 (G): CA 46.504 46.504 43.816 2.688 RESID 75 (G): H 7.852 7.852 7.711 0.141 RESID 76 (E): N 122.399 122.399 119.141 3.258 RESID 76 (E): HA 4.523 4.523 4.525 -0.002 RESID 76 (E): C 176.409 176.409 175.038 1.371 RESID 76 (E): CA 56.469 56.469 55.798 0.671 RESID 76 (E): CB 32.049 32.049 31.127 0.922 RESID 76 (E): H 8.879 8.879 7.831 1.048 RESID 77 (G): N 102.282 102.282 105.339 -3.057 RESID 77 (G): C 170.803 170.803 171.385 -0.582 RESID 77 (G): CA 45.453 45.453 45.313 0.140 RESID 77 (G): H 7.192 7.192 7.037 0.155 RESID 78 (F): N 122.648 122.648 117.271 5.377 RESID 78 (F): HA 5.448 5.448 5.514 -0.066 RESID 78 (F): C 173.734 173.734 173.961 -0.227 RESID 78 (F): CA 57.065 57.065 56.590 0.475 RESID 78 (F): CB 42.997 42.997 44.088 -1.091 RESID 78 (F): H 8.224 8.224 8.184 0.040 RESID 79 (L): N 127.298 127.298 122.162 5.136 RESID 79 (L): HA 4.690 4.690 5.212 -0.522 RESID 79 (L): C 174.690 174.690 175.102 -0.412 RESID 79 (L): CA 53.981 53.981 53.928 0.053 RESID 79 (L): CB 43.058 43.058 46.082 -3.024 RESID 79 (L): H 9.189 9.189 8.518 0.671 RESID 80 (C): N 125.581 125.581 127.088 -1.507 RESID 80 (C): HA 4.689 4.689 4.661 0.028 RESID 80 (C): C 172.664 172.664 173.679 -1.015 RESID 80 (C): CA 57.767 57.767 59.035 -1.268 RESID 80 (C): CB 27.397 27.397 28.311 -0.915 RESID 80 (C): H 8.720 8.720 8.981 -0.261 RESID 81 (V): N 127.252 127.252 127.039 0.213 RESID 81 (V): HA 4.983 4.983 4.693 0.290 RESID 81 (V): C 175.119 175.119 175.017 0.102 RESID 81 (V): CA 61.275 61.275 61.505 -0.230 RESID 81 (V): CB 33.407 33.407 32.542 0.865 RESID 81 (V): H 9.028 9.028 8.765 0.263 RESID 82 (F): N 125.157 125.157 126.789 -1.632 RESID 82 (F): HA 4.992 4.992 5.065 -0.073 RESID 82 (F): C 171.162 171.162 172.595 -1.433 RESID 82 (F): CA 55.349 55.349 54.900 0.449 RESID 82 (F): CB 40.430 40.430 42.473 -2.043 RESID 82 (F): H 9.306 9.306 8.689 0.617 RESID 83 (A): N 122.321 122.321 124.897 -2.576 RESID 83 (A): HA 5.082 5.082 4.679 0.403 RESID 83 (A): C 179.267 179.267 178.261 1.006 RESID 83 (A): CA 49.635 49.635 49.260 0.375 RESID 83 (A): CB 21.739 21.739 20.219 1.520 RESID 83 (A): H 8.692 8.692 8.103 0.589 RESID 84 (I): N 114.459 114.459 119.624 -5.165 RESID 84 (I): HA 4.054 4.054 3.483 0.571 RESID 84 (I): C 174.164 174.164 176.787 -2.623 RESID 84 (I): CA 63.169 63.169 64.333 -1.164 RESID 84 (I): CB 38.174 38.174 37.684 0.490 RESID 84 (I): H 8.461 8.461 7.499 0.962 RESID 85 (N): N 118.240 118.240 117.666 0.574 RESID 85 (N): HA 5.049 5.049 4.759 0.290 RESID 85 (N): C 174.583 174.583 175.108 -0.525 RESID 85 (N): CA 52.161 52.161 54.206 -2.045 RESID 85 (N): CB 38.132 38.132 38.860 -0.728 RESID 85 (N): H 7.906 7.906 8.580 -0.674 RESID 86 (N): N 120.345 120.345 117.198 3.147 RESID 86 (N): HA 5.080 5.080 4.951 0.129 RESID 86 (N): C 175.090 175.090 175.523 -0.433 RESID 86 (N): CA 52.041 52.041 52.421 -0.380 RESID 86 (N): CB 39.203 39.203 38.924 0.279 RESID 86 (N): H 7.931 7.931 7.927 0.004 RESID 87 (T): N 125.665 125.665 120.258 5.407 RESID 87 (T): HA 3.772 3.772 4.162 -0.390 RESID 87 (T): C 176.012 176.012 175.900 0.112 RESID 87 (T): CA 66.753 66.753 66.757 -0.004 RESID 87 (T): CB 68.400 68.400 69.012 -0.612 RESID 87 (T): H 9.272 9.272 8.427 0.845 RESID 88 (K): N 125.404 125.404 121.691 3.713 RESID 88 (K): HA 4.186 4.186 4.057 0.129 RESID 88 (K): C 178.027 178.027 178.046 -0.019 RESID 88 (K): CA 59.359 59.359 59.741 -0.382 RESID 88 (K): CB 31.292 31.292 31.976 -0.684 RESID 88 (K): H 8.456 8.456 8.381 0.075 RESID 89 (S): N 115.491 115.491 115.707 -0.216 RESID 89 (S): HA 4.188 4.188 4.717 -0.529 RESID 89 (S): C 175.751 175.751 176.485 -0.734 RESID 89 (S): CA 61.751 61.751 61.530 0.221 RESID 89 (S): CB 63.530 63.530 62.978 0.552 RESID 89 (S): H 7.970 7.970 7.783 0.187 RESID 90 (F): N 125.899 125.899 122.047 3.852 RESID 90 (F): HA 4.037 4.037 4.142 -0.105 RESID 90 (F): C 177.267 177.267 176.828 0.439 RESID 90 (F): CA 59.688 59.688 61.050 -1.362 RESID 90 (F): CB 40.175 40.175 39.261 0.914 RESID 90 (F): H 7.419 7.419 7.995 -0.576 RESID 91 (E): N 122.834 122.834 117.384 5.450 RESID 91 (E): HA 3.787 3.787 3.988 -0.201 RESID 91 (E): C 179.628 179.628 178.612 1.016 RESID 91 (E): CA 59.004 59.004 59.510 -0.505 RESID 91 (E): CB 29.261 29.261 29.729 -0.468 RESID 91 (E): H 8.449 8.449 7.627 0.822 RESID 92 (D): N 118.617 118.617 119.704 -1.087 RESID 92 (D): HA 4.553 4.553 4.246 0.307 RESID 92 (D): C 177.582 177.582 178.783 -1.201 RESID 92 (D): CA 56.171 56.171 56.685 -0.514 RESID 92 (D): CB 41.184 41.184 40.195 0.989 RESID 92 (D): H 8.492 8.492 8.204 0.288 RESID 93 (I): N 121.939 121.939 119.466 2.473 RESID 93 (I): HA 3.954 3.954 4.037 -0.083 RESID 93 (I): C 177.442 177.442 177.616 -0.174 RESID 93 (I): CA 62.370 62.370 63.517 -1.147 RESID 93 (I): CB 34.570 34.570 36.682 -2.112 RESID 93 (I): H 7.583 7.583 8.653 -1.070 RESID 94 (H): N 118.387 118.387 119.659 -1.272 RESID 94 (H): HA 4.273 4.273 4.514 -0.241 RESID 94 (H): C 177.345 177.345 177.658 -0.313 RESID 94 (H): CA 60.090 60.090 59.120 0.970 RESID 94 (H): CB 30.512 30.512 30.149 0.363 RESID 94 (H): H 7.799 7.799 7.568 0.231 RESID 95 (Q): N 117.673 117.673 119.507 -1.834 RESID 95 (Q): HA 3.941 3.941 3.646 0.295 RESID 95 (Q): C 179.155 179.155 178.169 0.986 RESID 95 (Q): CA 58.371 58.371 57.900 0.471 RESID 95 (Q): CB 27.807 27.807 27.288 0.519 RESID 95 (Q): H 7.468 7.468 7.614 -0.146 RESID 96 (Y): N 120.407 120.407 119.783 0.624 RESID 96 (Y): HA 4.064 4.064 4.046 0.018 RESID 96 (Y): C 177.660 177.660 178.336 -0.676 RESID 96 (Y): CA 62.847 62.847 60.272 2.575 RESID 96 (Y): CB 37.795 37.795 37.963 -0.168 RESID 96 (Y): H 7.600 7.600 8.456 -0.856 RESID 97 (R): N 119.974 119.974 119.573 0.401 RESID 97 (R): HA 3.616 3.616 3.725 -0.109 RESID 97 (R): C 177.618 177.618 177.686 -0.068 RESID 97 (R): CA 59.938 59.938 59.510 0.428 RESID 97 (R): CB 28.599 28.599 29.449 -0.850 RESID 97 (R): H 8.395 8.395 7.644 0.751 RESID 98 (E): N 118.351 118.351 118.188 0.163 RESID 98 (E): HA 3.781 3.781 3.847 -0.066 RESID 98 (E): C 178.982 178.982 178.836 0.146 RESID 98 (E): CA 58.900 58.900 59.182 -0.282 RESID 98 (E): CB 29.435 29.435 28.881 0.554 RESID 98 (E): H 7.970 7.970 7.686 0.284 RESID 99 (Q): N 121.350 121.350 118.122 3.228 RESID 99 (Q): HA 3.946 3.946 4.029 -0.083 RESID 99 (Q): C 177.701 177.701 178.352 -0.651 RESID 99 (Q): CA 59.037 59.037 58.686 0.351 RESID 99 (Q): CB 27.938 27.938 28.711 -0.773 RESID 99 (Q): H 7.907 7.907 7.557 0.350 RESID 100 (I): N 121.310 121.310 119.973 1.337 RESID 100 (I): HA 3.177 3.177 3.493 -0.316 RESID 100 (I): C 177.199 177.199 178.272 -1.073 RESID 100 (I): CA 65.682 65.682 64.442 1.240 RESID 100 (I): CB 37.874 37.874 37.321 0.553 RESID 100 (I): H 7.920 7.920 7.479 0.441 RESID 101 (K): N 118.584 118.584 119.799 -1.215 RESID 101 (K): HA 3.951 3.951 4.207 -0.256 RESID 101 (K): C 179.476 179.476 178.686 0.790 RESID 101 (K): CA 59.571 59.571 58.364 1.207 RESID 101 (K): CB 32.227 32.227 31.645 0.582 RESID 101 (K): H 7.782 7.782 7.711 0.071 RESID 102 (R): N 119.152 119.152 118.904 0.248 RESID 102 (R): HA 4.082 4.082 4.026 0.056 RESID 102 (R): C 179.582 179.582 178.302 1.280 RESID 102 (R): CA 58.946 58.946 58.843 0.103 RESID 102 (R): CB 30.097 30.097 30.087 0.010 RESID 102 (R): H 7.777 7.777 7.297 0.480 RESID 103 (V): N 119.544 119.544 118.965 0.579 RESID 103 (V): HA 3.837 3.837 3.786 0.051 RESID 103 (V): C 177.919 177.919 177.940 -0.021 RESID 103 (V): CA 65.393 65.393 65.112 0.281 RESID 103 (V): CB 31.599 31.599 31.465 0.134 RESID 103 (V): H 8.282 8.282 7.784 0.498 RESID 104 (K): N 117.592 117.592 117.361 0.231 RESID 104 (K): HA 4.269 4.269 4.300 -0.031 RESID 104 (K): C 175.878 175.878 176.640 -0.762 RESID 104 (K): CA 54.797 54.797 56.683 -1.886 RESID 104 (K): CB 30.687 30.687 32.634 -1.947 RESID 104 (K): H 8.117 8.117 8.043 0.074 RESID 105 (D): N 122.118 122.118 117.749 4.369 RESID 105 (D): HA 4.306 4.306 4.401 -0.095 RESID 105 (D): C 174.496 174.496 174.999 -0.503 RESID 105 (D): CA 54.442 54.442 55.364 -0.922 RESID 105 (D): CB 39.792 39.792 39.619 0.173 RESID 105 (D): H 7.958 7.958 7.796 0.162 RESID 106 (S): N 110.372 110.372 111.607 -1.235 RESID 106 (S): HA 4.565 4.565 4.606 -0.041 RESID 106 (S): C 172.985 172.985 173.880 -0.895 RESID 106 (S): CA 56.779 56.779 57.670 -0.891 RESID 106 (S): CB 65.259 65.259 65.172 0.087 RESID 106 (S): H 7.539 7.539 7.582 -0.043 RESID 107 (D): N 123.301 123.301 122.840 0.461 RESID 107 (D): HA 4.665 4.665 4.468 0.197 RESID 107 (D): C 176.066 176.066 176.384 -0.318 RESID 107 (D): CA 54.267 54.267 56.094 -1.827 RESID 107 (D): CB 41.837 41.837 41.007 0.830 RESID 107 (D): H 8.385 8.385 8.659 -0.274 RESID 108 (D): N 122.347 122.347 121.080 1.267 RESID 108 (D): HA 4.882 4.882 4.711 0.171 RESID 108 (D): C 174.386 174.386 175.462 -1.076 RESID 108 (D): CA 53.143 53.143 53.600 -0.457 RESID 108 (D): CB 41.323 41.323 40.536 0.787 RESID 108 (D): H 8.404 8.404 8.180 0.224 RESID 109 (V): N 123.609 123.609 119.685 3.924 RESID 109 (V): HA 4.337 4.337 4.465 -0.128 RESID 109 (V): CA 58.984 58.984 57.498 1.486 RESID 109 (V): CB 34.932 34.932 33.844 1.088 RESID 109 (V): H 7.649 7.649 7.486 0.163 RESID 110 (P): HA 4.430 4.430 4.581 -0.151 RESID 110 (P): C 175.942 175.942 175.823 0.119 RESID 110 (P): CA 63.872 63.872 62.895 0.977 RESID 110 (P): CB 32.120 32.120 30.628 1.492 RESID 111 (M): N 124.020 124.020 119.309 4.711 RESID 111 (M): HA 5.777 5.777 5.319 0.458 RESID 111 (M): C 173.737 173.737 173.868 -0.131 RESID 111 (M): CA 55.094 55.094 54.760 0.334 RESID 111 (M): CB 37.889 37.889 37.012 0.877 RESID 111 (M): H 8.274 8.274 7.718 0.556 RESID 112 (V): N 118.747 118.747 116.208 2.539 RESID 112 (V): HA 4.341 4.341 4.497 -0.156 RESID 112 (V): C 173.171 173.171 173.535 -0.364 RESID 112 (V): CA 60.943 60.943 60.697 0.246 RESID 112 (V): CB 37.030 37.030 36.490 0.540 RESID 112 (V): H 8.119 8.119 8.356 -0.237 RESID 113 (L): N 129.931 129.931 126.717 3.214 RESID 113 (L): HA 5.157 5.157 5.162 -0.005 RESID 113 (L): C 173.496 173.496 174.910 -1.414 RESID 113 (L): CA 53.828 53.828 53.493 0.334 RESID 113 (L): CB 43.876 43.876 43.653 0.223 RESID 113 (L): H 8.918 8.918 8.060 0.858 RESID 114 (V): N 129.371 129.371 127.385 1.986 RESID 114 (V): HA 5.117 5.117 5.013 0.104 RESID 114 (V): C 173.667 173.667 175.362 -1.695 RESID 114 (V): CA 60.124 60.124 60.393 -0.269 RESID 114 (V): CB 35.225 35.225 34.765 0.460 RESID 114 (V): H 9.173 9.173 9.153 0.020 RESID 115 (G): N 115.789 115.789 111.270 4.519 RESID 115 (G): C 171.603 171.603 173.297 -1.694 RESID 115 (G): CA 45.256 45.256 44.093 1.163 RESID 115 (G): H 8.046 8.046 9.089 -1.043 RESID 116 (N): N 122.349 122.349 123.976 -1.627 RESID 116 (N): HA 5.620 5.620 4.750 0.870 RESID 116 (N): C 174.732 174.732 175.565 -0.833 RESID 116 (N): CA 51.492 51.492 52.371 -0.879 RESID 116 (N): CB 41.323 41.323 40.170 1.153 RESID 116 (N): H 8.756 8.756 8.081 0.675 RESID 117 (K): N 113.297 113.297 115.379 -2.082 RESID 117 (K): HA 4.280 4.280 3.906 0.374 RESID 117 (K): C 177.324 177.324 177.001 0.323 RESID 117 (K): CA 57.273 57.273 57.762 -0.489 RESID 117 (K): CB 29.775 29.775 29.560 0.215 RESID 117 (K): H 7.342 7.342 8.768 -1.426 RESID 118 (C): N 115.340 115.340 117.638 -2.298 RESID 118 (C): HA 4.292 4.292 4.131 0.161 RESID 118 (C): C 173.325 173.325 175.084 -1.759 RESID 118 (C): CA 60.698 60.698 60.600 0.098 RESID 118 (C): CB 26.387 26.387 27.552 -1.165 RESID 118 (C): H 8.763 8.763 8.366 0.397 RESID 119 (D): N 118.603 118.603 119.878 -1.275 RESID 119 (D): HA 4.476 4.476 4.572 -0.096 RESID 119 (D): C 175.464 175.464 176.672 -1.208 RESID 119 (D): CA 53.951 53.951 55.323 -1.372 RESID 119 (D): CB 41.323 41.323 41.054 0.269 RESID 119 (D): H 8.613 8.613 8.351 0.262 RESID 120 (L): N 122.098 122.098 120.784 1.314 RESID 120 (L): HA 4.241 4.241 4.143 0.098 RESID 120 (L): C 176.420 176.420 177.434 -1.014 RESID 120 (L): CA 54.723 54.723 55.301 -0.578 RESID 120 (L): CB 41.837 41.837 41.939 -0.102 RESID 120 (L): H 7.802 7.802 7.910 -0.108 RESID 121 (A): N 123.959 123.959 124.761 -0.802 RESID 121 (A): HA 4.214 4.214 4.360 -0.146 RESID 121 (A): C 178.717 178.717 176.574 2.143 RESID 121 (A): CA 53.179 53.179 52.475 0.704 RESID 121 (A): CB 18.871 18.871 19.217 -0.346 RESID 121 (A): H 8.160 8.160 8.469 -0.309 RESID 122 (A): N 123.078 123.078 121.443 1.635 RESID 122 (A): HA 4.524 4.524 4.530 -0.006 RESID 122 (A): C 175.272 175.272 175.861 -0.589 RESID 122 (A): CA 51.259 51.259 51.569 -0.311 RESID 122 (A): CB 17.623 17.623 19.355 -1.732 RESID 122 (A): H 7.698 7.698 7.710 -0.012 RESID 123 (R): N 121.454 121.454 121.941 -0.487 RESID 123 (R): HA 4.093 4.093 4.283 -0.190 RESID 123 (R): C 176.271 176.271 176.181 0.090 RESID 123 (R): CA 55.596 55.596 55.886 -0.290 RESID 123 (R): CB 32.696 32.696 28.295 4.401 RESID 123 (R): H 7.992 7.992 8.276 -0.284 RESID 124 (T): N 115.617 115.617 114.016 1.601 RESID 124 (T): HA 4.564 4.564 4.105 0.459 RESID 124 (T): C 174.119 174.119 175.271 -1.152 RESID 124 (T): CA 61.746 61.746 64.933 -3.187 RESID 124 (T): CB 69.094 69.094 69.084 0.010 RESID 124 (T): H 9.145 9.145 8.168 0.977 RESID 125 (V): N 125.688 125.688 124.661 1.027 RESID 125 (V): HA 4.015 4.015 4.094 -0.079 RESID 125 (V): C 175.658 175.658 174.711 0.947 RESID 125 (V): CA 61.373 61.373 61.022 0.351 RESID 125 (V): CB 33.147 33.147 31.323 1.824 RESID 125 (V): H 7.618 7.618 7.937 -0.319 RESID 126 (E): N 128.319 128.319 126.675 1.644 RESID 126 (E): HA 4.228 4.228 4.196 0.032 RESID 126 (E): C 177.986 177.986 177.691 0.295 RESID 126 (E): CA 56.323 56.323 56.509 -0.186 RESID 126 (E): CB 30.158 30.158 30.002 0.156 RESID 126 (E): H 8.727 8.727 8.086 0.641 RESID 127 (S): N 122.970 122.970 115.573 7.397 RESID 127 (S): HA 4.074 4.074 4.322 -0.248 RESID 127 (S): C 176.633 176.633 176.493 0.140 RESID 127 (S): CA 62.598 62.598 61.858 0.740 RESID 127 (S): CB 62.511 62.511 63.181 -0.670 RESID 127 (S): H 9.421 9.421 8.773 0.648 RESID 128 (R): N 119.141 119.141 122.056 -2.915 RESID 128 (R): HA 4.028 4.028 4.026 0.002 RESID 128 (R): C 177.739 177.739 178.196 -0.457 RESID 128 (R): CA 58.785 58.785 59.777 -0.992 RESID 128 (R): CB 29.752 29.752 29.672 0.080 RESID 128 (R): H 8.675 8.675 8.468 0.207 RESID 129 (Q): N 118.050 118.050 117.788 0.262 RESID 129 (Q): HA 4.091 4.091 3.897 0.194 RESID 129 (Q): C 179.009 179.009 177.787 1.222 RESID 129 (Q): CA 58.389 58.389 59.066 -0.676 RESID 129 (Q): CB 28.916 28.916 28.163 0.753 RESID 129 (Q): H 6.796 6.796 8.558 -1.762 RESID 130 (A): N 124.769 124.769 120.727 4.042 RESID 130 (A): HA 3.933 3.933 3.925 0.008 RESID 130 (A): C 178.155 178.155 179.522 -1.367 RESID 130 (A): CA 54.760 54.760 54.463 0.297 RESID 130 (A): CB 18.546 18.546 17.799 0.747 RESID 130 (A): H 7.017 7.017 7.499 -0.482 RESID 131 (Q): N 119.215 119.215 118.629 0.586 RESID 131 (Q): HA 3.720 3.720 3.823 -0.103 RESID 131 (Q): C 179.387 179.387 178.225 1.162 RESID 131 (Q): CA 58.815 58.815 59.669 -0.854 RESID 131 (Q): CB 28.503 28.503 28.597 -0.094 RESID 131 (Q): H 8.602 8.602 8.223 0.379 RESID 132 (D): N 121.298 121.298 120.359 0.939 RESID 132 (D): HA 4.371 4.371 4.306 0.065 RESID 132 (D): C 178.855 178.855 178.647 0.208 RESID 132 (D): CA 57.425 57.425 57.645 -0.220 RESID 132 (D): CB 40.860 40.860 40.710 0.150 RESID 132 (D): H 8.203 8.203 8.169 0.034 RESID 133 (L): N 124.786 124.786 120.417 4.369 RESID 133 (L): HA 3.888 3.888 3.904 -0.016 RESID 133 (L): C 178.953 178.953 177.765 1.188 RESID 133 (L): CA 57.827 57.827 57.589 0.238 RESID 133 (L): CB 41.837 41.837 41.735 0.102 RESID 133 (L): H 7.485 7.485 7.150 0.335 RESID 134 (A): N 123.038 123.038 121.545 1.493 RESID 134 (A): HA 3.783 3.783 3.980 -0.197 RESID 134 (A): C 179.902 179.902 179.244 0.658 RESID 134 (A): CA 55.832 55.832 55.350 0.482 RESID 134 (A): CB 18.120 18.120 18.312 -0.192 RESID 134 (A): H 8.426 8.426 7.716 0.710 RESID 135 (R): N 119.537 119.537 117.481 2.056 RESID 135 (R): HA 4.194 4.194 4.002 0.192 RESID 135 (R): C 180.037 180.037 178.588 1.449 RESID 135 (R): CA 59.331 59.331 59.179 0.152 RESID 135 (R): CB 29.864 29.864 30.144 -0.280 RESID 135 (R): H 8.459 8.459 8.424 0.035 RESID 136 (S): N 118.958 118.958 113.613 5.345 RESID 136 (S): HA 4.277 4.277 4.192 0.085 RESID 136 (S): C 176.127 176.127 175.655 0.472 RESID 136 (S): CA 61.509 61.509 60.537 0.972 RESID 136 (S): CB 62.529 62.529 63.092 -0.563 RESID 136 (S): H 7.944 7.944 7.318 0.626 RESID 137 (Y): N 121.309 121.309 117.780 3.529 RESID 137 (Y): HA 4.907 4.907 4.482 0.425 RESID 137 (Y): C 176.279 176.279 177.023 -0.744 RESID 137 (Y): CA 54.737 54.737 57.525 -2.788 RESID 137 (Y): CB 38.830 38.830 39.017 -0.187 RESID 137 (Y): H 7.623 7.623 7.304 0.319 RESID 138 (G): N 112.193 112.193 107.830 4.363 RESID 138 (G): C 175.077 175.077 174.483 0.594 RESID 138 (G): CA 46.439 46.439 45.775 0.664 RESID 138 (G): H 8.328 8.328 7.830 0.498 RESID 139 (I): N 114.227 114.227 116.222 -1.995 RESID 139 (I): HA 5.241 5.241 4.798 0.443 RESID 139 (I): CA 58.420 58.420 57.970 0.450 RESID 139 (I): CB 38.543 38.543 39.238 -0.695 RESID 139 (I): H 8.059 8.059 7.562 0.497 RESID 140 (P): HA 4.627 4.627 4.473 0.154 RESID 140 (P): C 174.570 174.570 175.314 -0.744 RESID 140 (P): CA 62.362 62.362 62.430 -0.068 RESID 140 (P): CB 33.057 33.057 32.580 0.477 RESID 141 (Y): N 121.135 121.135 122.818 -1.683 RESID 141 (Y): HA 5.997 5.997 5.464 0.533 RESID 141 (Y): C 174.492 174.492 174.977 -0.485 RESID 141 (Y): CA 54.912 54.912 55.622 -0.710 RESID 141 (Y): CB 40.972 40.972 39.474 1.498 RESID 141 (Y): H 8.252 8.252 8.400 -0.148 RESID 142 (I): N 131.362 131.362 128.747 2.615 RESID 142 (I): HA 3.948 3.948 4.245 -0.297 RESID 142 (I): C 172.977 172.977 174.457 -1.480 RESID 142 (I): CA 59.383 59.383 59.872 -0.489 RESID 142 (I): CB 42.260 42.260 40.777 1.483 RESID 142 (I): H 8.495 8.495 8.126 0.369 RESID 143 (E): N 125.874 125.874 124.160 1.714 RESID 143 (E): HA 4.788 4.788 4.836 -0.048 RESID 143 (E): C 176.128 176.128 175.671 0.457 RESID 143 (E): CA 55.647 55.647 55.011 0.636 RESID 143 (E): CB 29.727 29.727 31.273 -1.546 RESID 143 (E): H 7.827 7.827 8.569 -0.742 RESID 144 (T): N 113.629 113.629 114.441 -0.812 RESID 144 (T): HA 5.081 5.081 5.147 -0.066 RESID 144 (T): C 176.136 176.136 173.222 2.914 RESID 144 (T): CA 59.464 59.464 59.646 -0.182 RESID 144 (T): CB 73.639 73.639 71.820 1.819 RESID 144 (T): H 8.800 8.800 8.464 0.336 RESID 145 (S): N 113.706 113.706 115.077 -1.371 RESID 145 (S): HA 4.883 4.883 5.136 -0.253 RESID 145 (S): C 175.707 175.707 173.400 2.307 RESID 145 (S): CA 57.438 57.438 56.975 0.463 RESID 145 (S): CB 64.470 64.470 66.021 -1.551 RESID 145 (S): H 8.807 8.807 8.183 0.624 RESID 146 (A): N 133.500 133.500 129.213 4.287 RESID 146 (A): HA 3.890 3.890 4.209 -0.319 RESID 146 (A): C 175.632 175.632 177.588 -1.956 RESID 146 (A): CA 54.416 54.416 54.747 -0.331 RESID 146 (A): CB 18.605 18.605 18.830 -0.225 RESID 146 (A): H 9.134 9.134 8.526 0.608 RESID 147 (K): N 117.223 117.223 117.873 -0.650 RESID 147 (K): HA 2.616 2.616 4.507 -1.891 RESID 147 (K): C 177.045 177.045 177.979 -0.934 RESID 147 (K): CA 58.119 58.119 58.838 -0.719 RESID 147 (K): CB 33.956 33.956 32.214 1.742 RESID 147 (K): H 7.042 7.042 8.163 -1.121 RESID 148 (T): N 107.404 107.404 108.750 -1.346 RESID 148 (T): HA 4.157 4.157 4.203 -0.046 RESID 148 (T): C 175.979 175.979 174.555 1.424 RESID 148 (T): CA 61.489 61.489 63.022 -1.533 RESID 148 (T): CB 69.911 69.911 69.208 0.703 RESID 148 (T): H 7.721 7.721 7.855 -0.134 RESID 149 (R): N 119.268 119.268 120.083 -0.815 RESID 149 (R): HA 3.476 3.476 4.082 -0.606 RESID 149 (R): C 175.481 175.481 174.300 1.181 RESID 149 (R): CA 59.653 59.653 56.872 2.781 RESID 149 (R): CB 30.445 30.445 27.992 2.453 RESID 149 (R): H 7.814 7.814 7.937 -0.123 RESID 150 (Q): N 125.391 125.391 121.382 4.009 RESID 150 (Q): HA 4.065 4.065 4.478 -0.413 RESID 150 (Q): C 177.007 177.007 175.878 1.129 RESID 150 (Q): CA 57.433 57.433 55.149 2.284 RESID 150 (Q): CB 28.472 28.472 30.640 -2.168 RESID 150 (Q): H 7.833 7.833 7.610 0.223 RESID 151 (G): N 116.380 116.380 114.236 2.144 RESID 151 (G): C 173.581 173.581 174.849 -1.268 RESID 151 (G): CA 46.945 46.945 46.579 0.366 RESID 151 (G): H 8.936 8.936 9.025 -0.089 RESID 152 (V): N 121.822 121.822 119.820 2.002 RESID 152 (V): HA 3.221 3.221 3.574 -0.353 RESID 152 (V): C 177.006 177.006 177.797 -0.791 RESID 152 (V): CA 68.314 68.314 65.564 2.750 RESID 152 (V): CB 31.473 31.473 31.672 -0.200 RESID 152 (V): H 7.099 7.099 8.066 -0.967 RESID 153 (E): N 118.087 118.087 117.847 0.240 RESID 153 (E): HA 3.305 3.305 3.876 -0.571 RESID 153 (E): C 177.163 177.163 178.456 -1.293 RESID 153 (E): CA 60.407 60.407 59.766 0.641 RESID 153 (E): CB 28.787 28.787 28.721 0.066 RESID 153 (E): H 8.271 8.271 8.757 -0.486 RESID 154 (D): N 117.624 117.624 120.197 -2.573 RESID 154 (D): HA 4.205 4.205 4.634 -0.429 RESID 154 (D): C 179.366 179.366 178.137 1.229 RESID 154 (D): CA 57.288 57.288 57.105 0.183 RESID 154 (D): CB 40.040 40.040 40.522 -0.482 RESID 154 (D): H 8.145 8.145 8.222 -0.077 RESID 155 (A): N 125.270 125.270 122.077 3.193 RESID 155 (A): HA 3.749 3.749 4.001 -0.252 RESID 155 (A): C 177.684 177.684 179.732 -2.048 RESID 155 (A): CA 56.295 56.295 54.846 1.449 RESID 155 (A): CB 17.397 17.397 18.291 -0.894 RESID 155 (A): H 8.603 8.603 7.488 1.115 RESID 156 (F): N 113.772 113.772 117.650 -3.878 RESID 156 (F): HA 3.912 3.912 4.053 -0.141 RESID 156 (F): C 177.975 177.975 177.928 0.047 RESID 156 (F): CA 62.851 62.851 61.792 1.059 RESID 156 (F): CB 39.472 39.472 38.346 1.126 RESID 156 (F): H 7.236 7.236 7.323 -0.087 RESID 157 (Y): N 120.499 120.499 117.005 3.494 RESID 157 (Y): HA 4.355 4.355 4.098 0.257 RESID 157 (Y): C 179.097 179.097 178.431 0.666 RESID 157 (Y): CA 58.309 58.309 60.358 -2.049 RESID 157 (Y): CB 35.012 35.012 37.301 -2.289 RESID 157 (Y): H 9.573 9.573 8.508 1.065 RESID 158 (T): N 118.206 118.206 115.379 2.827 RESID 158 (T): HA 3.903 3.903 3.970 -0.067 RESID 158 (T): C 175.656 175.656 176.461 -0.805 RESID 158 (T): CA 67.484 67.484 66.171 1.312 RESID 158 (T): CB 67.819 67.819 68.199 -0.380 RESID 158 (T): H 8.538 8.538 7.937 0.601 RESID 159 (L): N 122.864 122.864 121.515 1.349 RESID 159 (L): HA 3.871 3.871 4.069 -0.198 RESID 159 (L): C 177.513 177.513 177.951 -0.438 RESID 159 (L): CA 57.991 57.991 58.432 -0.441 RESID 159 (L): CB 40.181 40.181 40.949 -0.768 RESID 159 (L): H 7.232 7.232 7.724 -0.492 RESID 160 (V): N 120.322 120.322 118.420 1.902 RESID 160 (V): HA 3.045 3.045 3.371 -0.326 RESID 160 (V): C 177.474 177.474 178.603 -1.129 RESID 160 (V): CA 67.389 67.389 65.877 1.512 RESID 160 (V): CB 30.944 30.944 30.783 0.161 RESID 160 (V): H 7.517 7.517 7.297 0.220 RESID 161 (R): N 120.151 120.151 118.602 1.549 RESID 161 (R): HA 3.772 3.772 3.974 -0.202 RESID 161 (R): C 179.030 179.030 179.061 -0.031 RESID 161 (R): CA 60.935 60.935 59.917 1.018 RESID 161 (R): CB 29.586 29.586 29.967 -0.381 RESID 161 (R): H 8.044 8.044 7.508 0.536 RESID 162 (E): N 119.201 119.201 120.364 -1.163 RESID 162 (E): HA 4.050 4.050 4.151 -0.101 RESID 162 (E): C 179.805 179.805 179.004 0.801 RESID 162 (E): CA 58.867 58.867 58.977 -0.111 RESID 162 (E): CB 30.330 30.330 29.446 0.884 RESID 162 (E): H 8.171 8.171 7.620 0.551 RESID 163 (I): N 123.244 123.244 120.402 2.842 RESID 163 (I): HA 3.583 3.583 3.661 -0.078 RESID 163 (I): C 178.906 178.906 178.965 -0.059 RESID 163 (I): CA 66.023 66.023 65.674 0.349 RESID 163 (I): CB 38.204 38.204 37.685 0.519 RESID 163 (I): H 8.174 8.174 8.147 0.027 RESID 164 (R): N 119.842 119.842 119.127 0.715 RESID 164 (R): HA 4.140 4.140 4.068 0.072 RESID 164 (R): C 177.532 177.532 178.469 -0.937 RESID 164 (R): CA 58.944 58.944 59.157 -0.213 RESID 164 (R): CB 31.206 31.206 30.033 1.173 RESID 164 (R): H 8.405 8.405 7.818 0.587 RESID 165 (Q): N 116.762 116.762 115.864 0.898 RESID 165 (Q): HA 4.343 4.343 4.164 0.179 RESID 165 (Q): C 175.218 175.218 176.583 -1.365 RESID 165 (Q): CA 56.100 56.100 57.587 -1.487 RESID 165 (Q): CB 29.236 29.236 29.312 -0.076 RESID 165 (Q): H 7.646 7.646 7.723 -0.077 N HA C CA CB H RESID 3 (E): 2.906 0.909 0.420 -2.321 0.488 -0.108 RESID 4 (Y): -0.516 0.428 -0.013 -0.167 -0.413 0.455 RESID 5 (K): -0.938 0.684 0.220 -0.550 -0.646 0.304 RESID 6 (L): 0.008 0.612 0.499 -0.686 1.987 0.399 RESID 7 (V): -4.047 0.727 -0.536 ----- 2.776 0.188 RESID 8 (V): 1.891 0.206 -0.730 0.449 0.340 0.960 RESID 9 (V): 2.349 0.045 -1.938 -0.296 1.098 1.124 RESID 10 (G): 4.439 ----- -0.061 -1.606 ----- -0.365 RESID 11 (A): 0.967 -0.453 -0.599 0.906 0.465 0.428 RESID 12 (G): -2.202 ----- 0.726 1.104 ----- 0.360 RESID 13 (G): 2.289 ----- 0.062 2.005 ----- 0.530 RESID 14 (V): -0.892 -0.423 -1.640 2.170 -0.917 -0.007 RESID 15 (G): -0.398 ----- -1.926 -0.479 ----- 0.444 RESID 16 (K): 5.498 -0.462 0.939 2.158 -2.022 0.910 RESID 17 (S): 6.915 0.027 -0.312 0.817 -0.823 1.246 RESID 18 (A): 2.012 0.225 2.626 0.139 0.528 1.403 RESID 19 (L): 4.119 -0.068 -1.935 0.774 1.734 1.246 RESID 20 (T): 1.778 -0.591 -1.082 1.188 -0.559 0.210 RESID 21 (I): 1.394 -0.298 -2.928 1.976 0.452 1.025 RESID 22 (Q): 2.463 0.366 0.703 -0.462 1.464 -0.156 RESID 23 (L): 2.484 -0.311 -0.109 1.312 -1.011 0.406 RESID 24 (I): -1.414 -0.097 0.419 -1.102 -0.324 0.910 RESID 25 (Q): -0.639 0.158 1.953 1.156 1.285 0.977 RESID 26 (N): -4.946 0.254 -1.020 0.529 -0.605 -0.841 RESID 27 (H): -4.364 0.077 -2.368 -0.814 1.846 -1.975 RESID 28 (F): 4.044 0.799 1.023 -2.779 1.907 0.582 RESID 29 (V): 2.079 0.038 -1.365 -2.729 1.272 -0.449 RESID 30 (D): 1.267 -0.650 0.312 -0.395 -0.463 -0.996 RESID 31 (E): -1.974 -0.476 -0.912 0.334 1.520 -0.799 RESID 32 (Y): 5.652 -0.426 0.019 0.996 -0.507 0.309 RESID 33 (D): 5.632 0.137 ----- -0.735 -0.182 -0.407 RESID 34 (P): ----- 0.044 1.172 -0.038 0.126 ----- RESID 35 (S): 2.378 0.282 0.957 -0.975 1.601 -0.046 RESID 36 (I): 4.234 -0.327 1.792 2.094 -3.285 -0.029 RESID 37 (E): 4.583 -0.042 3.142 0.486 0.363 -0.313 RESID 38 (D): 1.304 0.108 -0.771 0.671 2.857 -0.019 RESID 39 (S): -0.599 0.824 -1.061 -2.252 0.876 0.157 RESID 40 (Y): -2.405 0.074 -0.874 0.278 1.301 1.097 RESID 41 (R): 2.552 0.793 1.051 -1.067 2.133 -0.383 RESID 42 (K): -0.820 -0.068 -1.052 1.163 2.550 -0.155 RESID 43 (Q): 4.178 0.306 0.445 0.594 -0.435 0.329 RESID 44 (V): 1.357 0.099 -0.157 0.144 0.205 0.419 RESID 45 (V): 2.392 -0.019 -0.089 0.550 0.198 -0.300 RESID 46 (I): -1.576 0.008 0.785 -0.373 3.875 -0.540 RESID 47 (D): 3.973 -0.083 -0.529 0.683 0.585 0.790 RESID 48 (G): -1.220 ----- -0.115 -0.247 ----- -0.166 RESID 49 (E): 4.366 0.200 0.171 0.770 0.806 -0.255 RESID 50 (T): 4.413 -0.178 -1.146 -0.898 -0.755 0.310 RESID 51 (C): 4.334 0.314 -1.660 -1.084 0.294 0.611 RESID 52 (L): -0.336 0.361 -0.543 -1.035 1.089 -0.239 RESID 53 (L): -1.414 0.209 -0.799 -0.466 -1.487 -0.217 RESID 54 (D): 0.579 -0.042 -0.564 0.841 1.658 -0.358 RESID 55 (I): 0.982 0.382 -0.317 1.191 2.943 0.755 RESID 56 (L): 2.489 0.154 -0.610 -0.370 -1.723 0.289 RESID 57 (D): 3.761 -0.015 0.553 0.820 0.618 0.196 RESID 58 (T): 0.308 0.108 -2.008 -0.088 1.569 -0.673 RESID 59 (A): 2.660 0.170 2.694 -0.272 0.290 -0.212 RESID 60 (G): 6.326 ----- -0.519 0.318 ----- 0.492 RESID 61 (Q): 1.867 -0.156 -0.203 0.034 -0.350 -0.068 RESID 62 (E): 3.984 0.162 1.103 1.935 0.027 0.366 RESID 63 (E): 2.992 0.459 0.579 -0.574 0.359 0.241 RESID 64 (Y): 3.484 -0.162 -1.468 -0.271 0.133 -0.136 RESID 65 (S): 0.402 0.078 -1.721 -3.031 1.142 -1.212 RESID 66 (A): 3.260 0.149 0.373 -0.092 0.056 0.149 RESID 67 (M): 0.874 0.219 -0.624 -0.406 -0.554 0.313 RESID 68 (R): 0.553 -0.226 -0.368 -1.052 0.008 -0.671 RESID 69 (D): 2.230 -0.178 0.106 0.113 -0.220 0.310 RESID 70 (Q): -1.021 0.015 0.380 0.670 0.153 0.228 RESID 71 (Y): 1.445 0.061 -0.023 -0.679 -0.915 0.753 RESID 72 (M): 1.338 -0.066 -1.707 -0.534 0.519 0.628 RESID 73 (R): 0.432 -0.314 0.379 0.748 -0.204 0.126 RESID 74 (T): 1.792 -0.326 1.018 1.427 0.509 0.144 RESID 75 (G): 0.013 ----- -0.723 2.688 ----- 0.141 RESID 76 (E): 3.258 -0.002 1.371 0.671 0.922 1.048 RESID 77 (G): -3.057 ----- -0.582 0.140 ----- 0.155 RESID 78 (F): 5.377 -0.066 -0.227 0.475 -1.091 0.040 RESID 79 (L): 5.136 -0.522 -0.412 0.053 -3.024 0.671 RESID 80 (C): -1.507 0.028 -1.015 -1.268 -0.915 -0.261 RESID 81 (V): 0.213 0.290 0.102 -0.230 0.865 0.263 RESID 82 (F): -1.632 -0.073 -1.433 0.449 -2.043 0.617 RESID 83 (A): -2.576 0.403 1.006 0.375 1.520 0.589 RESID 84 (I): -5.165 0.571 -2.623 -1.164 0.490 0.962 RESID 85 (N): 0.574 0.290 -0.525 -2.045 -0.728 -0.674 RESID 86 (N): 3.147 0.129 -0.433 -0.380 0.279 0.004 RESID 87 (T): 5.407 -0.390 0.112 -0.004 -0.612 0.845 RESID 88 (K): 3.713 0.129 -0.019 -0.382 -0.684 0.075 RESID 89 (S): -0.216 -0.529 -0.734 0.221 0.552 0.187 RESID 90 (F): 3.852 -0.105 0.439 -1.362 0.914 -0.576 RESID 91 (E): 5.450 -0.201 1.016 -0.505 -0.468 0.822 RESID 92 (D): -1.087 0.307 -1.201 -0.514 0.989 0.288 RESID 93 (I): 2.473 -0.083 -0.174 -1.147 -2.112 -1.070 RESID 94 (H): -1.272 -0.241 -0.313 0.970 0.363 0.231 RESID 95 (Q): -1.834 0.295 0.986 0.471 0.519 -0.146 RESID 96 (Y): 0.624 0.018 -0.676 2.575 -0.168 -0.856 RESID 97 (R): 0.401 -0.109 -0.068 0.428 -0.850 0.751 RESID 98 (E): 0.163 -0.066 0.146 -0.282 0.554 0.284 RESID 99 (Q): 3.228 -0.083 -0.651 0.351 -0.773 0.350 RESID 100 (I): 1.337 -0.316 -1.073 1.240 0.553 0.441 RESID 101 (K): -1.215 -0.256 0.790 1.207 0.582 0.071 RESID 102 (R): 0.248 0.056 1.280 0.103 0.010 0.480 RESID 103 (V): 0.579 0.051 -0.021 0.281 0.134 0.498 RESID 104 (K): 0.231 -0.031 -0.762 -1.886 -1.947 0.074 RESID 105 (D): 4.369 -0.095 -0.503 -0.922 0.173 0.162 RESID 106 (S): -1.235 -0.041 -0.895 -0.891 0.087 -0.043 RESID 107 (D): 0.461 0.197 -0.318 -1.827 0.830 -0.274 RESID 108 (D): 1.267 0.171 -1.076 -0.457 0.787 0.224 RESID 109 (V): 3.924 -0.128 ----- 1.486 1.088 0.163 RESID 110 (P): ----- -0.151 0.119 0.977 1.492 ----- RESID 111 (M): 4.711 0.458 -0.131 0.334 0.877 0.556 RESID 112 (V): 2.539 -0.156 -0.364 0.246 0.540 -0.237 RESID 113 (L): 3.214 -0.005 -1.414 0.334 0.223 0.858 RESID 114 (V): 1.986 0.104 -1.695 -0.269 0.460 0.020 RESID 115 (G): 4.519 ----- -1.694 1.163 ----- -1.043 RESID 116 (N): -1.627 0.870 -0.833 -0.879 1.153 0.675 RESID 117 (K): -2.082 0.374 0.323 -0.489 0.215 -1.426 RESID 118 (C): -2.298 0.161 -1.759 0.098 -1.165 0.397 RESID 119 (D): -1.275 -0.096 -1.208 -1.372 0.269 0.262 RESID 120 (L): 1.314 0.098 -1.014 -0.578 -0.102 -0.108 RESID 121 (A): -0.802 -0.146 2.143 0.704 -0.346 -0.309 RESID 122 (A): 1.635 -0.006 -0.589 -0.311 -1.732 -0.012 RESID 123 (R): -0.487 -0.190 0.090 -0.290 4.401 -0.284 RESID 124 (T): 1.601 0.459 -1.152 -3.187 0.010 0.977 RESID 125 (V): 1.027 -0.079 0.947 0.351 1.824 -0.319 RESID 126 (E): 1.644 0.032 0.295 -0.186 0.156 0.641 RESID 127 (S): 7.397 -0.248 0.140 0.740 -0.670 0.648 RESID 128 (R): -2.915 0.002 -0.457 -0.992 0.080 0.207 RESID 129 (Q): 0.262 0.194 1.222 -0.676 0.753 -1.762 RESID 130 (A): 4.042 0.008 -1.367 0.297 0.747 -0.482 RESID 131 (Q): 0.586 -0.103 1.162 -0.854 -0.094 0.379 RESID 132 (D): 0.939 0.065 0.208 -0.220 0.150 0.034 RESID 133 (L): 4.369 -0.016 1.188 0.238 0.102 0.335 RESID 134 (A): 1.493 -0.197 0.658 0.482 -0.192 0.710 RESID 135 (R): 2.056 0.192 1.449 0.152 -0.280 0.035 RESID 136 (S): 5.345 0.085 0.472 0.972 -0.563 0.626 RESID 137 (Y): 3.529 0.425 -0.744 -2.788 -0.187 0.319 RESID 138 (G): 4.363 ----- 0.594 0.664 ----- 0.498 RESID 139 (I): -1.995 0.443 ----- 0.450 -0.695 0.497 RESID 140 (P): ----- 0.154 -0.744 -0.068 0.477 ----- RESID 141 (Y): -1.683 0.533 -0.485 -0.710 1.498 -0.148 RESID 142 (I): 2.615 -0.297 -1.480 -0.489 1.483 0.369 RESID 143 (E): 1.714 -0.048 0.457 0.636 -1.546 -0.742 RESID 144 (T): -0.812 -0.066 2.914 -0.182 1.819 0.336 RESID 145 (S): -1.371 -0.253 2.307 0.463 -1.551 0.624 RESID 146 (A): 4.287 -0.319 -1.956 -0.331 -0.225 0.608 RESID 147 (K): -0.650 -1.891 -0.934 -0.719 1.742 -1.121 RESID 148 (T): -1.346 -0.046 1.424 -1.533 0.703 -0.134 RESID 149 (R): -0.815 -0.606 1.181 2.781 2.453 -0.123 RESID 150 (Q): 4.009 -0.413 1.129 2.284 -2.168 0.223 RESID 151 (G): 2.144 ----- -1.268 0.366 ----- -0.089 RESID 152 (V): 2.002 -0.353 -0.791 2.750 -0.200 -0.967 RESID 153 (E): 0.240 -0.571 -1.293 0.641 0.066 -0.486 RESID 154 (D): -2.573 -0.429 1.229 0.183 -0.482 -0.077 RESID 155 (A): 3.193 -0.252 -2.048 1.449 -0.894 1.115 RESID 156 (F): -3.878 -0.141 0.047 1.059 1.126 -0.087 RESID 157 (Y): 3.494 0.257 0.666 -2.049 -2.289 1.065 RESID 158 (T): 2.827 -0.067 -0.805 1.312 -0.380 0.601 RESID 159 (L): 1.349 -0.198 -0.438 -0.441 -0.768 -0.492 RESID 160 (V): 1.902 -0.326 -1.129 1.512 0.161 0.220 RESID 161 (R): 1.549 -0.202 -0.031 1.018 -0.381 0.536 RESID 162 (E): -1.163 -0.101 0.801 -0.111 0.884 0.551 RESID 163 (I): 2.842 -0.078 -0.059 0.349 0.519 0.027 RESID 164 (R): 0.715 0.072 -0.937 -0.213 1.173 0.587 RESID 165 (Q): 0.898 0.179 -1.365 -1.487 -0.076 -0.077 DATA CS_STAT_INFO N RMS: 2.882 ppm Count: 161 Average Difference: -1.359 +/- 2.549 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 175 Average Difference: 0.002 +/- 0.437 ppm DATA CS_STAT_INFO C RMS: 1.116 ppm Count: 161 Average Difference: 0.182 +/- 1.104 ppm DATA CS_STAT_INFO CA RMS: 1.131 ppm Count: 163 Average Difference: -0.042 +/- 1.134 ppm DATA CS_STAT_INFO CB RMS: 1.217 ppm Count: 153 Average Difference: -0.237 +/- 1.197 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 161 Average Difference: -0.141 +/- 0.583 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): N 124.188 124.188 117.055 7.133 RESID 2 (T): HA 3.983 3.983 4.382 -0.399 RESID 2 (T): C 171.971 171.971 173.231 -1.260 RESID 2 (T): CA 63.551 63.551 61.779 1.772 RESID 2 (T): CB 69.619 69.619 70.353 -0.734 RESID 2 (T): H 8.667 8.667 8.398 0.269 RESID 3 (E): N 127.895 127.895 126.039 1.856 RESID 3 (E): HA 5.280 5.280 4.472 0.808 RESID 3 (E): C 175.089 175.089 175.192 -0.103 RESID 3 (E): CA 53.636 53.636 55.297 -1.661 RESID 3 (E): CB 32.029 32.029 30.798 1.231 RESID 3 (E): H 8.316 8.316 8.470 -0.154 RESID 4 (Y): N 123.375 123.375 126.248 -2.873 RESID 4 (Y): HA 5.131 5.131 4.616 0.515 RESID 4 (Y): C 174.621 174.621 175.596 -0.975 RESID 4 (Y): CA 56.649 56.649 57.064 -0.415 RESID 4 (Y): CB 41.323 41.323 39.974 1.349 RESID 4 (Y): H 8.739 8.739 7.912 0.827 RESID 5 (K): N 125.147 125.147 125.997 -0.850 RESID 5 (K): HA 5.168 5.168 4.510 0.658 RESID 5 (K): C 175.291 175.291 174.685 0.606 RESID 5 (K): CA 55.145 55.145 55.275 -0.130 RESID 5 (K): CB 32.225 32.225 32.479 -0.254 RESID 5 (K): H 9.142 9.142 8.888 0.254 RESID 6 (L): N 127.306 127.306 126.513 0.793 RESID 6 (L): HA 4.970 4.970 4.292 0.678 RESID 6 (L): C 175.298 175.298 174.716 0.582 RESID 6 (L): CA 52.743 52.743 54.746 -2.003 RESID 6 (L): CB 43.063 43.063 43.241 -0.178 RESID 6 (L): H 9.150 9.150 8.853 0.297 RESID 7 (V): N 123.170 123.170 126.815 -3.645 RESID 7 (V): HA 4.827 4.827 4.301 0.526 RESID 7 (V): C 174.230 174.230 174.870 -0.640 RESID 7 (V): CB 34.048 34.048 31.780 2.268 RESID 7 (V): H 8.113 8.113 7.896 0.217 RESID 8 (V): N 129.854 129.854 128.542 1.312 RESID 8 (V): HA 4.669 4.669 4.315 0.354 RESID 8 (V): C 175.377 175.377 175.742 -0.365 RESID 8 (V): CA 61.935 61.935 61.694 0.241 RESID 8 (V): CB 32.496 32.496 32.373 0.123 RESID 8 (V): H 8.707 8.707 8.152 0.555 RESID 9 (V): N 121.835 121.835 118.030 3.805 RESID 9 (V): HA 4.616 4.616 4.581 0.035 RESID 9 (V): C 172.824 172.824 174.897 -2.073 RESID 9 (V): CA 58.963 58.963 59.020 -0.057 RESID 9 (V): CB 35.405 35.405 33.450 1.954 RESID 9 (V): H 9.107 9.107 7.881 1.226 RESID 10 (G): N 109.233 109.233 106.716 2.517 RESID 10 (G): C 172.504 172.504 172.848 -0.344 RESID 10 (G): CA 43.848 43.848 44.773 -0.925 RESID 10 (G): H 7.394 7.394 8.222 -0.828 RESID 11 (A): N 123.120 123.120 123.178 -0.058 RESID 11 (A): HA 4.547 4.547 5.132 -0.585 RESID 11 (A): C 177.371 177.371 176.783 0.588 RESID 11 (A): CA 52.236 52.236 51.521 0.715 RESID 11 (A): CB 19.807 19.807 20.725 -0.918 RESID 11 (A): H 9.054 9.054 8.617 0.437 RESID 12 (G): N 107.391 107.391 106.212 1.179 RESID 12 (G): C 176.858 176.858 175.036 1.822 RESID 12 (G): CA 46.465 46.465 44.736 1.729 RESID 12 (G): H 8.694 8.694 7.979 0.715 RESID 13 (G): N 114.596 114.596 109.321 5.275 RESID 13 (G): C 174.661 174.661 174.191 0.470 RESID 13 (G): CA 46.545 46.545 45.216 1.329 RESID 13 (G): H 8.916 8.916 8.419 0.497 RESID 14 (V): N 113.376 113.376 115.679 -2.303 RESID 14 (V): HA 4.008 4.008 4.370 -0.362 RESID 14 (V): C 174.469 174.469 174.948 -0.479 RESID 14 (V): CA 62.825 62.825 60.541 2.284 RESID 14 (V): CB 31.740 31.740 32.867 -1.127 RESID 14 (V): H 7.427 7.427 8.055 -0.628 RESID 15 (G): N 109.392 109.392 108.041 1.351 RESID 15 (G): C 173.254 173.254 175.511 -2.257 RESID 15 (G): CA 45.708 45.708 45.133 0.576 RESID 15 (G): H 8.388 8.388 8.262 0.126 RESID 16 (K): N 124.844 124.844 121.629 3.215 RESID 16 (K): HA 3.537 3.537 3.969 -0.432 RESID 16 (K): C 179.106 179.106 177.927 1.179 RESID 16 (K): CA 60.990 60.990 59.373 1.617 RESID 16 (K): CB 29.967 29.967 32.242 -2.275 RESID 16 (K): H 9.097 9.097 8.482 0.615 RESID 17 (S): N 121.228 121.228 114.476 6.752 RESID 17 (S): HA 4.292 4.292 4.501 -0.209 RESID 17 (S): C 175.697 175.697 176.371 -0.674 RESID 17 (S): CA 61.346 61.346 61.311 0.035 RESID 17 (S): CB 61.337 61.337 62.438 -1.101 RESID 17 (S): H 9.546 9.546 8.777 0.769 RESID 18 (A): N 126.557 126.557 124.920 1.637 RESID 18 (A): HA 3.946 3.946 3.941 0.005 RESID 18 (A): C 181.834 181.834 179.395 2.439 RESID 18 (A): CA 54.587 54.587 54.317 0.270 RESID 18 (A): CB 18.539 18.539 18.296 0.243 RESID 18 (A): H 9.189 9.189 7.941 1.248 RESID 19 (L): N 121.712 121.712 118.817 2.895 RESID 19 (L): HA 3.878 3.878 3.911 -0.033 RESID 19 (L): C 177.485 177.485 179.184 -1.699 RESID 19 (L): CA 58.729 58.729 58.243 0.486 RESID 19 (L): CB 43.227 43.227 42.050 1.177 RESID 19 (L): H 8.817 8.817 8.386 0.431 RESID 20 (T): N 118.148 118.148 116.145 2.003 RESID 20 (T): HA 3.401 3.401 3.745 -0.344 RESID 20 (T): C 175.714 175.714 176.722 -1.008 RESID 20 (T): CA 68.122 68.122 67.097 1.025 RESID 20 (T): CB 68.196 68.196 68.747 -0.551 RESID 20 (T): H 7.517 7.517 7.646 -0.129 RESID 21 (I): N 121.987 121.987 120.997 0.990 RESID 21 (I): HA 3.302 3.302 3.550 -0.248 RESID 21 (I): C 175.380 175.380 177.829 -2.449 RESID 21 (I): CA 64.278 64.278 64.016 0.262 RESID 21 (I): CB 36.758 36.758 37.409 -0.651 RESID 21 (I): H 8.950 8.950 7.476 1.474 RESID 22 (Q): N 121.898 121.898 119.369 2.529 RESID 22 (Q): HA 4.334 4.334 4.134 0.200 RESID 22 (Q): C 179.058 179.058 178.838 0.220 RESID 22 (Q): CA 58.796 58.796 58.598 0.198 RESID 22 (Q): CB 29.752 29.752 28.462 1.290 RESID 22 (Q): H 8.094 8.094 7.814 0.280 RESID 23 (L): N 121.426 121.426 119.067 2.359 RESID 23 (L): HA 3.765 3.765 4.087 -0.322 RESID 23 (L): C 178.155 178.155 177.522 0.633 RESID 23 (L): CA 58.304 58.304 56.602 1.702 RESID 23 (L): CB 40.637 40.637 41.947 -1.310 RESID 23 (L): H 7.746 7.746 7.772 -0.026 RESID 24 (I): N 115.325 115.325 117.723 -2.398 RESID 24 (I): HA 3.697 3.697 3.957 -0.260 RESID 24 (I): C 177.421 177.421 177.774 -0.353 RESID 24 (I): CA 62.050 62.050 62.913 -0.863 RESID 24 (I): CB 37.183 37.183 37.500 -0.317 RESID 24 (I): H 8.115 8.115 6.981 1.134 RESID 25 (Q): N 117.213 117.213 117.514 -0.301 RESID 25 (Q): HA 4.539 4.539 4.134 0.405 RESID 25 (Q): C 176.149 176.149 175.770 0.379 RESID 25 (Q): CA 55.234 55.234 56.656 -1.422 RESID 25 (Q): CB 30.184 30.184 29.880 0.304 RESID 25 (Q): H 8.887 8.887 8.087 0.800 RESID 26 (N): N 117.820 117.820 116.303 1.517 RESID 26 (N): HA 4.807 4.807 4.466 0.341 RESID 26 (N): C 174.051 174.051 173.601 0.450 RESID 26 (N): CA 54.310 54.310 54.357 -0.047 RESID 26 (N): CB 37.184 37.184 36.727 0.457 RESID 26 (N): H 7.982 7.982 8.072 -0.090 RESID 27 (H): N 112.968 112.968 116.233 -3.265 RESID 27 (H): HA 4.889 4.889 4.591 0.298 RESID 27 (H): C 172.514 172.514 172.860 -0.346 RESID 27 (H): CA 54.314 54.314 54.974 -0.660 RESID 27 (H): CB 32.616 32.616 31.428 1.188 RESID 27 (H): H 6.804 6.804 7.705 -0.901 RESID 28 (F): N 123.605 123.605 122.504 1.101 RESID 28 (F): HA 4.914 4.914 4.241 0.673 RESID 28 (F): C 174.641 174.641 174.752 -0.111 RESID 28 (F): CA 55.754 55.754 57.779 -2.025 RESID 28 (F): CB 40.573 40.573 38.627 1.946 RESID 28 (F): H 8.462 8.462 8.462 -0.000 RESID 29 (V): N 126.695 126.695 126.588 0.107 RESID 29 (V): HA 3.911 3.911 3.686 0.225 RESID 29 (V): C 173.764 173.764 175.791 -2.027 RESID 29 (V): CA 61.275 61.275 63.843 -2.568 RESID 29 (V): CB 33.154 33.154 32.728 0.426 RESID 29 (V): H 7.537 7.537 8.180 -0.643 RESID 30 (D): N 123.271 123.271 123.836 -0.565 RESID 30 (D): HA 4.185 4.185 4.809 -0.624 RESID 30 (D): C 176.129 176.129 176.168 -0.039 RESID 30 (D): CA 54.662 54.662 55.510 -0.848 RESID 30 (D): CB 41.323 41.323 41.137 0.186 RESID 30 (D): H 7.618 7.618 8.657 -1.039 RESID 31 (E): N 119.730 119.730 121.917 -2.187 RESID 31 (E): HA 4.262 4.262 4.597 -0.335 RESID 31 (E): C 174.901 174.901 176.069 -1.168 RESID 31 (E): CA 56.137 56.137 55.769 0.368 RESID 31 (E): CB 30.459 30.459 28.061 2.397 RESID 31 (E): H 7.857 7.857 8.843 -0.986 RESID 32 (Y): N 123.296 123.296 117.920 5.376 RESID 32 (Y): HA 4.486 4.486 4.825 -0.339 RESID 32 (Y): C 174.370 174.370 174.352 0.018 RESID 32 (Y): CA 57.511 57.511 56.259 1.252 RESID 32 (Y): CB 39.199 39.199 39.676 -0.477 RESID 32 (Y): H 8.244 8.244 7.819 0.425 RESID 33 (D): N 127.452 127.452 120.506 6.946 RESID 33 (D): HA 4.891 4.891 4.763 0.128 RESID 33 (D): CA 51.207 51.207 51.541 -0.334 RESID 33 (D): CB 41.837 41.837 42.377 -0.540 RESID 33 (D): H 8.158 8.158 8.358 -0.200 RESID 34 (P): HA 4.405 4.405 4.174 0.231 RESID 34 (P): C 176.938 176.938 175.921 1.017 RESID 34 (P): CA 63.068 63.068 63.886 -0.818 RESID 34 (P): CB 32.089 32.089 32.414 -0.325 RESID 35 (S): N 117.575 117.575 114.142 3.433 RESID 35 (S): HA 4.433 4.433 4.781 -0.348 RESID 35 (S): C 174.777 174.777 173.423 1.354 RESID 35 (S): CA 58.346 58.346 57.429 0.917 RESID 35 (S): CB 63.704 63.704 63.716 -0.012 RESID 35 (S): H 8.495 8.495 7.975 0.520 RESID 36 (I): N 123.018 123.018 121.351 1.667 RESID 36 (I): HA 4.219 4.219 4.459 -0.240 RESID 36 (I): C 175.966 175.966 174.189 1.777 RESID 36 (I): CA 61.665 61.665 59.472 2.193 RESID 36 (I): CB 38.745 38.745 40.959 -2.214 RESID 36 (I): H 7.919 7.919 7.784 0.135 RESID 37 (E): N 124.699 124.699 119.387 5.312 RESID 37 (E): HA 4.381 4.381 4.372 0.009 RESID 37 (E): C 179.069 179.069 175.949 3.120 RESID 37 (E): CA 56.223 56.223 55.917 0.306 RESID 37 (E): CB 30.616 30.616 30.197 0.419 RESID 37 (E): H 8.201 8.201 8.544 -0.343 RESID 38 (D): N 121.902 121.902 121.180 0.722 RESID 38 (D): HA 4.622 4.622 4.522 0.100 RESID 38 (D): C 174.634 174.634 175.304 -0.670 RESID 38 (D): CA 54.095 54.095 53.709 0.386 RESID 38 (D): CB 41.837 41.837 39.224 2.613 RESID 38 (D): H 8.094 8.094 8.190 -0.096 RESID 39 (S): N 114.779 114.779 114.672 0.107 RESID 39 (S): HA 4.923 4.923 3.771 1.152 RESID 39 (S): C 173.339 173.339 173.666 -0.327 RESID 39 (S): CA 57.023 57.023 59.268 -2.245 RESID 39 (S): CB 64.751 64.751 63.749 1.002 RESID 39 (S): H 7.792 7.792 7.517 0.275 RESID 40 (Y): N 124.235 124.235 119.458 4.777 RESID 40 (Y): HA 4.662 4.662 4.703 -0.041 RESID 40 (Y): C 173.910 173.910 174.220 -0.310 RESID 40 (Y): CA 56.944 56.944 56.147 0.797 RESID 40 (Y): CB 41.323 41.323 41.824 -0.501 RESID 40 (Y): H 8.976 8.976 7.684 1.292 RESID 41 (R): N 121.906 121.906 119.017 2.889 RESID 41 (R): HA 5.802 5.802 5.085 0.717 RESID 41 (R): C 176.150 176.150 174.778 1.372 RESID 41 (R): CA 54.129 54.129 54.767 -0.638 RESID 41 (R): CB 34.105 34.105 32.501 1.604 RESID 41 (R): H 8.238 8.238 8.529 -0.291 RESID 42 (K): N 123.924 123.924 123.993 -0.069 RESID 42 (K): HA 4.508 4.508 4.527 -0.019 RESID 42 (K): C 173.710 173.710 175.052 -1.342 RESID 42 (K): CA 55.651 55.651 54.596 1.055 RESID 42 (K): CB 38.139 38.139 35.537 2.602 RESID 42 (K): H 8.705 8.705 8.413 0.292 RESID 43 (Q): N 130.301 130.301 125.535 4.766 RESID 43 (Q): HA 5.230 5.230 4.444 0.786 RESID 43 (Q): C 175.254 175.254 174.930 0.324 RESID 43 (Q): CA 55.496 55.496 55.628 -0.132 RESID 43 (Q): CB 29.892 29.892 29.605 0.287 RESID 43 (Q): H 8.897 8.897 8.593 0.304 RESID 44 (V): N 122.354 122.354 121.820 0.534 RESID 44 (V): HA 4.772 4.772 4.703 0.069 RESID 44 (V): C 173.116 173.116 173.430 -0.314 RESID 44 (V): CA 59.238 59.238 59.026 0.212 RESID 44 (V): CB 35.888 35.888 35.581 0.307 RESID 44 (V): H 9.104 9.104 8.912 0.192 RESID 45 (V): N 122.385 122.385 121.512 0.873 RESID 45 (V): HA 4.462 4.462 4.581 -0.119 RESID 45 (V): C 175.450 175.450 175.432 0.018 RESID 45 (V): CA 61.832 61.832 60.209 1.623 RESID 45 (V): CB 32.228 32.228 32.219 0.009 RESID 45 (V): H 8.100 8.100 8.536 -0.436 RESID 46 (I): N 126.953 126.953 131.295 -4.342 RESID 46 (I): HA 3.995 3.995 4.078 -0.083 RESID 46 (I): C 176.424 176.424 176.256 0.168 RESID 46 (I): CA 60.343 60.343 60.447 -0.104 RESID 46 (I): CB 40.096 40.096 36.589 3.507 RESID 46 (I): H 8.118 8.118 8.390 -0.272 RESID 47 (D): N 132.206 132.206 129.574 2.632 RESID 47 (D): HA 4.267 4.267 4.323 -0.056 RESID 47 (D): C 176.121 176.121 176.454 -0.333 RESID 47 (D): CA 55.267 55.267 55.016 0.251 RESID 47 (D): CB 39.203 39.203 40.106 -0.903 RESID 47 (D): H 9.605 9.605 9.310 0.295 RESID 48 (G): N 104.275 104.275 104.871 -0.596 RESID 48 (G): C 173.219 173.219 173.604 -0.385 RESID 48 (G): CA 45.318 45.318 45.057 0.261 RESID 48 (G): H 8.332 8.332 8.210 0.122 RESID 49 (E): N 123.384 123.384 121.548 1.836 RESID 49 (E): HA 4.691 4.691 4.590 0.101 RESID 49 (E): C 175.614 175.614 175.785 -0.171 RESID 49 (E): CA 54.719 54.719 53.953 0.766 RESID 49 (E): CB 31.803 31.803 30.633 1.170 RESID 49 (E): H 7.684 7.684 7.929 -0.245 RESID 50 (T): N 127.153 127.153 123.925 3.228 RESID 50 (T): HA 4.727 4.727 4.332 0.395 RESID 50 (T): C 173.530 173.530 174.109 -0.579 RESID 50 (T): CA 63.521 63.521 64.592 -1.071 RESID 50 (T): CB 68.478 68.478 68.838 -0.360 RESID 50 (T): H 8.951 8.951 8.691 0.260 RESID 51 (C): N 124.835 124.835 124.169 0.666 RESID 51 (C): HA 5.086 5.086 4.633 0.453 RESID 51 (C): C 170.937 170.937 172.799 -1.862 RESID 51 (C): CA 56.423 56.423 58.179 -1.756 RESID 51 (C): CB 31.549 31.549 31.940 -0.391 RESID 51 (C): H 9.424 9.424 9.186 0.238 RESID 52 (L): N 123.111 123.111 122.355 0.756 RESID 52 (L): HA 4.943 4.943 4.626 0.317 RESID 52 (L): C 175.044 175.044 175.920 -0.876 RESID 52 (L): CA 53.372 53.372 54.489 -1.117 RESID 52 (L): CB 44.304 44.304 43.265 1.039 RESID 52 (L): H 8.803 8.803 8.905 -0.102 RESID 53 (L): N 124.540 124.540 123.836 0.704 RESID 53 (L): HA 4.888 4.888 4.641 0.247 RESID 53 (L): C 174.358 174.358 174.841 -0.483 RESID 53 (L): CA 53.490 53.490 53.962 -0.472 RESID 53 (L): CB 42.195 42.195 42.740 -0.545 RESID 53 (L): H 9.054 9.054 9.199 -0.145 RESID 54 (D): N 126.666 126.666 125.351 1.315 RESID 54 (D): HA 5.225 5.225 4.875 0.350 RESID 54 (D): C 174.846 174.846 175.159 -0.313 RESID 54 (D): CA 53.040 53.040 53.247 -0.207 RESID 54 (D): CB 42.622 42.622 41.022 1.600 RESID 54 (D): H 8.739 8.739 8.594 0.145 RESID 55 (I): N 125.100 125.100 125.376 -0.276 RESID 55 (I): HA 4.690 4.690 3.996 0.694 RESID 55 (I): C 174.745 174.745 174.949 -0.204 RESID 55 (I): CA 60.331 60.331 59.466 0.865 RESID 55 (I): CB 39.682 39.682 36.461 3.221 RESID 55 (I): H 9.115 9.115 7.908 1.207 RESID 56 (L): N 131.208 131.208 128.828 2.380 RESID 56 (L): HA 4.667 4.667 4.256 0.411 RESID 56 (L): C 174.063 174.063 176.079 -2.016 RESID 56 (L): CA 53.795 53.795 55.294 -1.499 RESID 56 (L): CB 42.256 42.256 42.985 -0.729 RESID 56 (L): H 9.014 9.014 8.542 0.472 RESID 57 (D): N 128.415 128.415 126.622 1.793 RESID 57 (D): HA 4.783 4.783 4.834 -0.051 RESID 57 (D): C 176.341 176.341 175.768 0.573 RESID 57 (D): CA 52.988 52.988 52.251 0.737 RESID 57 (D): CB 41.837 41.837 40.676 1.161 RESID 57 (D): H 8.657 8.657 8.433 0.224 RESID 58 (T): N 114.950 114.950 114.386 0.564 RESID 58 (T): HA 4.425 4.425 4.227 0.198 RESID 58 (T): C 172.734 172.734 174.024 -1.290 RESID 58 (T): CA 61.488 61.488 61.213 0.275 RESID 58 (T): CB 71.398 71.398 69.880 1.518 RESID 58 (T): H 7.369 7.369 7.539 -0.170 RESID 59 (A): N 123.940 123.940 120.481 3.459 RESID 59 (A): HA 4.764 4.764 4.775 -0.011 RESID 59 (A): C 179.480 179.480 178.696 0.784 RESID 59 (A): CA 51.422 51.422 51.261 0.161 RESID 59 (A): CB 20.796 20.796 21.092 -0.296 RESID 59 (A): H 8.329 8.329 8.063 0.266 RESID 60 (G): N 112.527 112.527 107.863 4.664 RESID 60 (G): C 174.938 174.938 173.569 1.369 RESID 60 (G): CA 46.057 46.057 46.832 -0.775 RESID 60 (G): H 9.397 9.397 8.787 0.610 RESID 61 (Q): N 120.877 120.877 118.577 2.300 RESID 61 (Q): HA 4.422 4.422 4.638 -0.216 RESID 61 (Q): C 176.298 176.298 174.762 1.536 RESID 61 (Q): CA 56.355 56.355 55.682 0.673 RESID 61 (Q): CB 29.438 29.438 28.967 0.471 RESID 61 (Q): H 8.237 8.237 8.178 0.059 RESID 62 (E): N 123.751 123.751 125.505 -1.754 RESID 62 (E): HA 4.208 4.208 4.389 -0.181 RESID 62 (E): C 177.032 177.032 175.596 1.436 RESID 62 (E): CA 57.801 57.801 56.595 1.206 RESID 62 (E): CB 29.834 29.834 30.043 -0.209 RESID 62 (E): H 8.738 8.738 8.597 0.141 RESID 63 (E): N 121.861 121.861 119.182 2.679 RESID 63 (E): HA 4.228 4.228 3.988 0.240 RESID 63 (E): C 176.145 176.145 174.566 1.579 RESID 63 (E): CA 57.026 57.026 57.120 -0.094 RESID 63 (E): CB 30.231 30.231 28.298 1.933 RESID 63 (E): H 8.607 8.607 8.514 0.093 RESID 64 (Y): N 121.801 121.801 120.329 1.472 RESID 64 (Y): HA 4.587 4.587 4.718 -0.131 RESID 64 (Y): C 175.965 175.965 174.719 1.246 RESID 64 (Y): CA 58.160 58.160 56.965 1.195 RESID 64 (Y): CB 38.288 38.288 39.564 -1.276 RESID 64 (Y): H 8.225 8.225 8.068 0.157 RESID 65 (S): N 120.137 120.137 120.355 -0.218 RESID 65 (S): HA 4.269 4.269 4.426 -0.157 RESID 65 (S): C 174.912 174.912 175.555 -0.643 RESID 65 (S): CA 58.755 58.755 57.980 0.775 RESID 65 (S): CB 63.755 63.755 63.469 0.286 RESID 65 (S): H 7.884 7.884 8.823 -0.939 RESID 66 (A): N 127.848 127.848 125.105 2.743 RESID 66 (A): HA 4.193 4.193 4.159 0.034 RESID 66 (A): C 179.820 179.820 179.624 0.196 RESID 66 (A): CA 54.595 54.595 54.843 -0.248 RESID 66 (A): CB 18.264 18.264 18.413 -0.149 RESID 66 (A): H 8.706 8.706 8.494 0.212 RESID 67 (M): N 118.448 118.448 114.046 4.402 RESID 67 (M): HA 4.271 4.271 4.301 -0.030 RESID 67 (M): C 177.098 177.098 176.947 0.151 RESID 67 (M): CA 56.915 56.915 57.515 -0.600 RESID 67 (M): CB 32.031 32.031 31.624 0.407 RESID 67 (M): H 8.007 8.007 8.088 -0.081 RESID 68 (R): N 121.351 121.351 119.353 1.998 RESID 68 (R): HA 3.793 3.793 4.137 -0.344 RESID 68 (R): C 177.730 177.730 178.384 -0.654 RESID 68 (R): CA 59.093 59.093 59.607 -0.514 RESID 68 (R): CB 30.118 30.118 29.622 0.496 RESID 68 (R): H 7.761 7.761 8.487 -0.726 RESID 69 (D): N 119.938 119.938 118.116 1.822 RESID 69 (D): HA 4.286 4.286 4.602 -0.316 RESID 69 (D): C 177.998 177.998 178.022 -0.024 RESID 69 (D): CA 57.555 57.555 56.852 0.703 RESID 69 (D): CB 40.401 40.401 40.566 -0.165 RESID 69 (D): H 8.077 8.077 7.732 0.345 RESID 70 (Q): N 119.151 119.151 119.914 -0.763 RESID 70 (Q): HA 4.050 4.050 4.050 -0.000 RESID 70 (Q): C 178.837 178.837 177.603 1.234 RESID 70 (Q): CA 58.920 58.920 58.363 0.557 RESID 70 (Q): CB 28.063 28.063 28.482 -0.419 RESID 70 (Q): H 7.789 7.789 7.623 0.166 RESID 71 (Y): N 119.847 119.847 118.705 1.142 RESID 71 (Y): HA 4.548 4.548 4.555 -0.007 RESID 71 (Y): C 178.680 178.680 178.856 -0.176 RESID 71 (Y): CA 58.785 58.785 59.154 -0.369 RESID 71 (Y): CB 36.986 36.986 38.504 -1.518 RESID 71 (Y): H 8.131 8.131 7.671 0.460 RESID 72 (M): N 119.987 119.987 119.000 0.987 RESID 72 (M): HA 4.402 4.402 4.501 -0.099 RESID 72 (M): C 177.008 177.008 178.869 -1.861 RESID 72 (M): CA 59.028 59.028 60.105 -1.077 RESID 72 (M): CB 32.709 32.709 32.255 0.454 RESID 72 (M): H 8.380 8.380 8.252 0.128 RESID 73 (R): N 117.792 117.792 115.815 1.977 RESID 73 (R): HA 3.914 3.914 4.219 -0.305 RESID 73 (R): C 178.169 178.169 177.679 0.490 RESID 73 (R): CA 59.493 59.493 58.797 0.696 RESID 73 (R): CB 30.100 30.100 30.391 -0.291 RESID 73 (R): H 7.992 7.992 7.883 0.109 RESID 74 (T): N 110.012 110.012 107.808 2.204 RESID 74 (T): HA 4.242 4.242 4.471 -0.229 RESID 74 (T): C 175.640 175.640 174.895 0.745 RESID 74 (T): CA 62.863 62.863 61.813 1.050 RESID 74 (T): CB 69.808 69.808 70.160 -0.352 RESID 74 (T): H 7.718 7.718 7.757 -0.039 RESID 75 (G): N 109.297 109.297 109.648 -0.351 RESID 75 (G): C 172.419 172.419 173.511 -1.092 RESID 75 (G): CA 46.504 46.504 44.224 2.280 RESID 75 (G): H 7.852 7.852 7.686 0.166 RESID 76 (E): N 122.399 122.399 123.028 -0.629 RESID 76 (E): HA 4.523 4.523 4.188 0.335 RESID 76 (E): C 176.409 176.409 175.915 0.494 RESID 76 (E): CA 56.469 56.469 58.542 -2.073 RESID 76 (E): CB 32.049 32.049 30.559 1.490 RESID 76 (E): H 8.879 8.879 8.071 0.808 RESID 77 (G): N 102.282 102.282 103.395 -1.113 RESID 77 (G): C 170.803 170.803 171.861 -1.058 RESID 77 (G): CA 45.453 45.453 44.839 0.614 RESID 77 (G): H 7.192 7.192 7.316 -0.124 RESID 78 (F): N 122.648 122.648 116.637 6.011 RESID 78 (F): HA 5.448 5.448 5.345 0.103 RESID 78 (F): C 173.734 173.734 174.004 -0.270 RESID 78 (F): CA 57.065 57.065 57.237 -0.172 RESID 78 (F): CB 42.997 42.997 44.058 -1.061 RESID 78 (F): H 8.224 8.224 8.200 0.024 RESID 79 (L): N 127.298 127.298 122.689 4.609 RESID 79 (L): HA 4.690 4.690 5.248 -0.558 RESID 79 (L): C 174.690 174.690 175.251 -0.561 RESID 79 (L): CA 53.981 53.981 53.849 0.132 RESID 79 (L): CB 43.058 43.058 46.151 -3.093 RESID 79 (L): H 9.189 9.189 8.403 0.786 RESID 80 (C): N 125.581 125.581 126.781 -1.200 RESID 80 (C): HA 4.689 4.689 4.742 -0.053 RESID 80 (C): C 172.664 172.664 173.643 -0.979 RESID 80 (C): CA 57.767 57.767 59.518 -1.751 RESID 80 (C): CB 27.397 27.397 28.357 -0.960 RESID 80 (C): H 8.720 8.720 9.255 -0.535 RESID 81 (V): N 127.252 127.252 127.695 -0.443 RESID 81 (V): HA 4.983 4.983 4.533 0.450 RESID 81 (V): C 175.119 175.119 175.375 -0.256 RESID 81 (V): CA 61.275 61.275 61.821 -0.546 RESID 81 (V): CB 33.407 33.407 32.318 1.089 RESID 81 (V): H 9.028 9.028 8.744 0.284 RESID 82 (F): N 125.157 125.157 126.186 -1.029 RESID 82 (F): HA 4.992 4.992 5.061 -0.069 RESID 82 (F): C 171.162 171.162 173.509 -2.347 RESID 82 (F): CA 55.349 55.349 55.126 0.223 RESID 82 (F): CB 40.430 40.430 42.453 -2.023 RESID 82 (F): H 9.306 9.306 8.864 0.442 RESID 83 (A): N 122.321 122.321 126.772 -4.451 RESID 83 (A): HA 5.082 5.082 4.535 0.547 RESID 83 (A): C 179.267 179.267 178.196 1.071 RESID 83 (A): CA 49.635 49.635 49.873 -0.238 RESID 83 (A): CB 21.739 21.739 19.859 1.880 RESID 83 (A): H 8.692 8.692 8.020 0.672 RESID 84 (I): N 114.459 114.459 118.901 -4.442 RESID 84 (I): HA 4.054 4.054 3.660 0.394 RESID 84 (I): C 174.164 174.164 176.599 -2.435 RESID 84 (I): CA 63.169 63.169 64.069 -0.900 RESID 84 (I): CB 38.174 38.174 37.632 0.542 RESID 84 (I): H 8.461 8.461 7.329 1.132 RESID 85 (N): N 118.240 118.240 117.582 0.658 RESID 85 (N): HA 5.049 5.049 4.742 0.307 RESID 85 (N): C 174.583 174.583 175.356 -0.773 RESID 85 (N): CA 52.161 52.161 55.092 -2.931 RESID 85 (N): CB 38.132 38.132 38.690 -0.558 RESID 85 (N): H 7.906 7.906 8.400 -0.494 RESID 86 (N): N 120.345 120.345 116.970 3.375 RESID 86 (N): HA 5.080 5.080 4.928 0.152 RESID 86 (N): C 175.090 175.090 174.723 0.367 RESID 86 (N): CA 52.041 52.041 52.289 -0.248 RESID 86 (N): CB 39.203 39.203 38.914 0.289 RESID 86 (N): H 7.931 7.931 7.782 0.149 RESID 87 (T): N 125.665 125.665 119.008 6.657 RESID 87 (T): HA 3.772 3.772 4.092 -0.320 RESID 87 (T): C 176.012 176.012 175.981 0.031 RESID 87 (T): CA 66.753 66.753 66.095 0.658 RESID 87 (T): CB 68.400 68.400 69.153 -0.753 RESID 87 (T): H 9.272 9.272 8.482 0.790 RESID 88 (K): N 125.404 125.404 121.543 3.861 RESID 88 (K): HA 4.186 4.186 4.082 0.104 RESID 88 (K): C 178.027 178.027 178.611 -0.584 RESID 88 (K): CA 59.359 59.359 60.215 -0.855 RESID 88 (K): CB 31.292 31.292 32.243 -0.951 RESID 88 (K): H 8.456 8.456 8.584 -0.128 RESID 89 (S): N 115.491 115.491 114.864 0.627 RESID 89 (S): HA 4.188 4.188 4.323 -0.135 RESID 89 (S): C 175.751 175.751 176.516 -0.765 RESID 89 (S): CA 61.751 61.751 61.425 0.326 RESID 89 (S): CB 63.530 63.530 62.637 0.893 RESID 89 (S): H 7.970 7.970 7.871 0.099 RESID 90 (F): N 125.899 125.899 122.114 3.785 RESID 90 (F): HA 4.037 4.037 4.187 -0.150 RESID 90 (F): C 177.267 177.267 177.284 -0.017 RESID 90 (F): CA 59.688 59.688 60.790 -1.102 RESID 90 (F): CB 40.175 40.175 38.939 1.236 RESID 90 (F): H 7.419 7.419 7.822 -0.403 RESID 91 (E): N 122.834 122.834 118.449 4.385 RESID 91 (E): HA 3.787 3.787 3.945 -0.158 RESID 91 (E): C 179.628 179.628 178.499 1.129 RESID 91 (E): CA 59.004 59.004 59.634 -0.630 RESID 91 (E): CB 29.261 29.261 29.571 -0.310 RESID 91 (E): H 8.449 8.449 8.034 0.415 RESID 92 (D): N 118.617 118.617 120.490 -1.873 RESID 92 (D): HA 4.553 4.553 4.405 0.148 RESID 92 (D): C 177.582 177.582 178.833 -1.251 RESID 92 (D): CA 56.171 56.171 57.134 -0.963 RESID 92 (D): CB 41.184 41.184 40.709 0.475 RESID 92 (D): H 8.492 8.492 7.642 0.850 RESID 93 (I): N 121.939 121.939 117.754 4.185 RESID 93 (I): HA 3.954 3.954 4.055 -0.101 RESID 93 (I): C 177.442 177.442 177.631 -0.189 RESID 93 (I): CA 62.370 62.370 63.159 -0.789 RESID 93 (I): CB 34.570 34.570 36.966 -2.396 RESID 93 (I): H 7.583 7.583 8.390 -0.807 RESID 94 (H): N 118.387 118.387 119.566 -1.179 RESID 94 (H): HA 4.273 4.273 4.449 -0.176 RESID 94 (H): C 177.345 177.345 177.050 0.295 RESID 94 (H): CA 60.090 60.090 59.699 0.391 RESID 94 (H): CB 30.512 30.512 30.530 -0.018 RESID 94 (H): H 7.799 7.799 7.400 0.399 RESID 95 (Q): N 117.673 117.673 118.715 -1.042 RESID 95 (Q): HA 3.941 3.941 3.892 0.049 RESID 95 (Q): C 179.155 179.155 178.348 0.807 RESID 95 (Q): CA 58.371 58.371 58.235 0.136 RESID 95 (Q): CB 27.807 27.807 28.001 -0.194 RESID 95 (Q): H 7.468 7.468 7.700 -0.232 RESID 96 (Y): N 120.407 120.407 120.569 -0.162 RESID 96 (Y): HA 4.064 4.064 4.081 -0.017 RESID 96 (Y): C 177.660 177.660 177.748 -0.088 RESID 96 (Y): CA 62.847 62.847 61.249 1.598 RESID 96 (Y): CB 37.795 37.795 38.221 -0.427 RESID 96 (Y): H 7.600 7.600 8.518 -0.918 RESID 97 (R): N 119.974 119.974 119.354 0.620 RESID 97 (R): HA 3.616 3.616 3.750 -0.134 RESID 97 (R): C 177.618 177.618 178.131 -0.513 RESID 97 (R): CA 59.938 59.938 59.048 0.890 RESID 97 (R): CB 28.599 28.599 29.731 -1.132 RESID 97 (R): H 8.395 8.395 7.442 0.953 RESID 98 (E): N 118.351 118.351 117.057 1.294 RESID 98 (E): HA 3.781 3.781 3.904 -0.123 RESID 98 (E): C 178.982 178.982 178.923 0.059 RESID 98 (E): CA 58.900 58.900 59.261 -0.361 RESID 98 (E): CB 29.435 29.435 28.836 0.599 RESID 98 (E): H 7.970 7.970 7.615 0.355 RESID 99 (Q): N 121.350 121.350 118.310 3.040 RESID 99 (Q): HA 3.946 3.946 4.080 -0.134 RESID 99 (Q): C 177.701 177.701 178.338 -0.637 RESID 99 (Q): CA 59.037 59.037 58.503 0.534 RESID 99 (Q): CB 27.938 27.938 28.452 -0.514 RESID 99 (Q): H 7.907 7.907 7.437 0.470 RESID 100 (I): N 121.310 121.310 119.839 1.471 RESID 100 (I): HA 3.177 3.177 3.348 -0.171 RESID 100 (I): C 177.199 177.199 177.692 -0.493 RESID 100 (I): CA 65.682 65.682 65.056 0.626 RESID 100 (I): CB 37.874 37.874 37.305 0.569 RESID 100 (I): H 7.920 7.920 7.333 0.587 RESID 101 (K): N 118.584 118.584 118.835 -0.251 RESID 101 (K): HA 3.951 3.951 4.038 -0.087 RESID 101 (K): C 179.476 179.476 179.041 0.435 RESID 101 (K): CA 59.571 59.571 59.096 0.475 RESID 101 (K): CB 32.227 32.227 31.607 0.621 RESID 101 (K): H 7.782 7.782 7.500 0.282 RESID 102 (R): N 119.152 119.152 120.607 -1.455 RESID 102 (R): HA 4.082 4.082 4.016 0.066 RESID 102 (R): C 179.582 179.582 178.858 0.724 RESID 102 (R): CA 58.946 58.946 59.046 -0.100 RESID 102 (R): CB 30.097 30.097 30.262 -0.165 RESID 102 (R): H 7.777 7.777 7.624 0.153 RESID 103 (V): N 119.544 119.544 117.324 2.220 RESID 103 (V): HA 3.837 3.837 3.888 -0.051 RESID 103 (V): C 177.919 177.919 177.140 0.779 RESID 103 (V): CA 65.393 65.393 64.581 0.812 RESID 103 (V): CB 31.599 31.599 31.730 -0.131 RESID 103 (V): H 8.282 8.282 7.795 0.487 RESID 104 (K): N 117.592 117.592 117.898 -0.306 RESID 104 (K): HA 4.269 4.269 4.358 -0.089 RESID 104 (K): C 175.878 175.878 176.641 -0.763 RESID 104 (K): CA 54.797 54.797 56.560 -1.764 RESID 104 (K): CB 30.687 30.687 33.092 -2.405 RESID 104 (K): H 8.117 8.117 8.133 -0.016 RESID 105 (D): N 122.118 122.118 118.379 3.739 RESID 105 (D): HA 4.306 4.306 4.299 0.007 RESID 105 (D): C 174.496 174.496 174.727 -0.231 RESID 105 (D): CA 54.442 54.442 55.300 -0.858 RESID 105 (D): CB 39.792 39.792 39.424 0.368 RESID 105 (D): H 7.958 7.958 8.118 -0.160 RESID 106 (S): N 110.372 110.372 113.075 -2.703 RESID 106 (S): HA 4.565 4.565 4.650 -0.085 RESID 106 (S): C 172.985 172.985 173.181 -0.196 RESID 106 (S): CA 56.779 56.779 58.427 -1.648 RESID 106 (S): CB 65.259 65.259 64.874 0.385 RESID 106 (S): H 7.539 7.539 7.865 -0.326 RESID 107 (D): N 123.301 123.301 123.588 -0.287 RESID 107 (D): HA 4.665 4.665 4.375 0.290 RESID 107 (D): C 176.066 176.066 175.617 0.449 RESID 107 (D): CA 54.267 54.267 56.209 -1.942 RESID 107 (D): CB 41.837 41.837 41.008 0.829 RESID 107 (D): H 8.385 8.385 8.620 -0.235 RESID 108 (D): N 122.347 122.347 118.330 4.017 RESID 108 (D): HA 4.882 4.882 4.685 0.197 RESID 108 (D): C 174.386 174.386 174.736 -0.350 RESID 108 (D): CA 53.143 53.143 53.075 0.068 RESID 108 (D): CB 41.323 41.323 40.518 0.805 RESID 108 (D): H 8.404 8.404 8.197 0.207 RESID 109 (V): N 123.609 123.609 116.636 6.973 RESID 109 (V): HA 4.337 4.337 4.402 -0.065 RESID 109 (V): CA 58.984 58.984 57.400 1.584 RESID 109 (V): CB 34.932 34.932 33.372 1.560 RESID 109 (V): H 7.649 7.649 7.553 0.096 RESID 110 (P): HA 4.430 4.430 4.541 -0.111 RESID 110 (P): C 175.942 175.942 175.435 0.507 RESID 110 (P): CA 63.872 63.872 63.370 0.502 RESID 110 (P): CB 32.120 32.120 30.344 1.776 RESID 111 (M): N 124.020 124.020 119.151 4.869 RESID 111 (M): HA 5.777 5.777 5.452 0.325 RESID 111 (M): C 173.737 173.737 173.937 -0.200 RESID 111 (M): CA 55.094 55.094 54.487 0.607 RESID 111 (M): CB 37.889 37.889 36.963 0.926 RESID 111 (M): H 8.274 8.274 7.733 0.541 RESID 112 (V): N 118.747 118.747 116.590 2.157 RESID 112 (V): HA 4.341 4.341 4.529 -0.188 RESID 112 (V): C 173.171 173.171 173.495 -0.324 RESID 112 (V): CA 60.943 60.943 60.708 0.235 RESID 112 (V): CB 37.030 37.030 36.619 0.411 RESID 112 (V): H 8.119 8.119 8.635 -0.516 RESID 113 (L): N 129.931 129.931 127.001 2.930 RESID 113 (L): HA 5.157 5.157 5.212 -0.055 RESID 113 (L): C 173.496 173.496 174.898 -1.402 RESID 113 (L): CA 53.828 53.828 53.351 0.477 RESID 113 (L): CB 43.876 43.876 44.489 -0.613 RESID 113 (L): H 8.918 8.918 8.122 0.796 RESID 114 (V): N 129.371 129.371 125.644 3.727 RESID 114 (V): HA 5.117 5.117 5.262 -0.145 RESID 114 (V): C 173.667 173.667 174.885 -1.218 RESID 114 (V): CA 60.124 60.124 59.971 0.153 RESID 114 (V): CB 35.225 35.225 36.110 -0.885 RESID 114 (V): H 9.173 9.173 9.409 -0.236 RESID 115 (G): N 115.789 115.789 111.242 4.547 RESID 115 (G): C 171.603 171.603 173.493 -1.890 RESID 115 (G): CA 45.256 45.256 43.817 1.439 RESID 115 (G): H 8.046 8.046 9.005 -0.959 RESID 116 (N): N 122.349 122.349 123.950 -1.601 RESID 116 (N): HA 5.620 5.620 4.631 0.989 RESID 116 (N): C 174.732 174.732 175.439 -0.707 RESID 116 (N): CA 51.492 51.492 52.571 -1.079 RESID 116 (N): CB 41.323 41.323 39.950 1.373 RESID 116 (N): H 8.756 8.756 7.706 1.050 RESID 117 (K): N 113.297 113.297 114.904 -1.607 RESID 117 (K): HA 4.280 4.280 3.896 0.384 RESID 117 (K): C 177.324 177.324 175.340 1.984 RESID 117 (K): CA 57.273 57.273 57.412 -0.139 RESID 117 (K): CB 29.775 29.775 29.343 0.432 RESID 117 (K): H 7.342 7.342 8.769 -1.427 RESID 118 (C): N 115.340 115.340 116.441 -1.101 RESID 118 (C): HA 4.292 4.292 4.238 0.054 RESID 118 (C): C 173.325 173.325 174.951 -1.626 RESID 118 (C): CA 60.698 60.698 58.964 1.734 RESID 118 (C): CB 26.387 26.387 27.452 -1.065 RESID 118 (C): H 8.763 8.763 8.013 0.750 RESID 119 (D): N 118.603 118.603 120.024 -1.421 RESID 119 (D): HA 4.476 4.476 4.576 -0.100 RESID 119 (D): C 175.464 175.464 176.320 -0.856 RESID 119 (D): CA 53.951 53.951 55.395 -1.444 RESID 119 (D): CB 41.323 41.323 41.045 0.278 RESID 119 (D): H 8.613 8.613 7.581 1.032 RESID 120 (L): N 122.098 122.098 120.473 1.625 RESID 120 (L): HA 4.241 4.241 4.206 0.035 RESID 120 (L): C 176.420 176.420 177.442 -1.022 RESID 120 (L): CA 54.723 54.723 55.570 -0.847 RESID 120 (L): CB 41.837 41.837 42.230 -0.393 RESID 120 (L): H 7.802 7.802 7.722 0.080 RESID 121 (A): N 123.959 123.959 121.483 2.476 RESID 121 (A): HA 4.214 4.214 4.447 -0.233 RESID 121 (A): C 178.717 178.717 176.392 2.325 RESID 121 (A): CA 53.179 53.179 52.053 1.126 RESID 121 (A): CB 18.871 18.871 19.614 -0.744 RESID 121 (A): H 8.160 8.160 8.467 -0.307 RESID 122 (A): N 123.078 123.078 122.519 0.559 RESID 122 (A): HA 4.524 4.524 4.504 0.020 RESID 122 (A): C 175.272 175.272 175.782 -0.510 RESID 122 (A): CA 51.259 51.259 51.864 -0.605 RESID 122 (A): CB 17.623 17.623 19.652 -2.029 RESID 122 (A): H 7.698 7.698 7.681 0.017 RESID 123 (R): N 121.454 121.454 122.803 -1.349 RESID 123 (R): HA 4.093 4.093 4.320 -0.227 RESID 123 (R): C 176.271 176.271 175.716 0.555 RESID 123 (R): CA 55.596 55.596 55.893 -0.297 RESID 123 (R): CB 32.696 32.696 29.875 2.821 RESID 123 (R): H 7.992 7.992 8.133 -0.141 RESID 124 (T): N 115.617 115.617 119.222 -3.605 RESID 124 (T): HA 4.564 4.564 4.329 0.235 RESID 124 (T): C 174.119 174.119 175.600 -1.481 RESID 124 (T): CA 61.746 61.746 63.401 -1.655 RESID 124 (T): CB 69.094 69.094 69.142 -0.048 RESID 124 (T): H 9.145 9.145 8.583 0.562 RESID 125 (V): N 125.688 125.688 125.268 0.420 RESID 125 (V): HA 4.015 4.015 3.799 0.216 RESID 125 (V): C 175.658 175.658 175.255 0.403 RESID 125 (V): CA 61.373 61.373 62.469 -1.097 RESID 125 (V): CB 33.147 33.147 30.489 2.658 RESID 125 (V): H 7.618 7.618 7.924 -0.306 RESID 126 (E): N 128.319 128.319 127.192 1.127 RESID 126 (E): HA 4.228 4.228 4.216 0.012 RESID 126 (E): C 177.986 177.986 177.241 0.745 RESID 126 (E): CA 56.323 56.323 56.441 -0.118 RESID 126 (E): CB 30.158 30.158 30.240 -0.082 RESID 126 (E): H 8.727 8.727 7.862 0.865 RESID 127 (S): N 122.970 122.970 117.042 5.928 RESID 127 (S): HA 4.074 4.074 4.206 -0.132 RESID 127 (S): C 176.633 176.633 176.207 0.426 RESID 127 (S): CA 62.598 62.598 61.315 1.284 RESID 127 (S): CB 62.511 62.511 63.109 -0.598 RESID 127 (S): H 9.421 9.421 8.822 0.599 RESID 128 (R): N 119.141 119.141 121.426 -2.285 RESID 128 (R): HA 4.028 4.028 4.018 0.010 RESID 128 (R): C 177.739 177.739 178.276 -0.537 RESID 128 (R): CA 58.785 58.785 58.842 -0.057 RESID 128 (R): CB 29.752 29.752 29.181 0.571 RESID 128 (R): H 8.675 8.675 8.414 0.261 RESID 129 (Q): N 118.050 118.050 118.286 -0.236 RESID 129 (Q): HA 4.091 4.091 3.982 0.109 RESID 129 (Q): C 179.009 179.009 178.291 0.718 RESID 129 (Q): CA 58.389 58.389 58.758 -0.369 RESID 129 (Q): CB 28.916 28.916 28.311 0.605 RESID 129 (Q): H 6.796 6.796 7.741 -0.945 RESID 130 (A): N 124.769 124.769 121.725 3.044 RESID 130 (A): HA 3.933 3.933 3.710 0.223 RESID 130 (A): C 178.155 178.155 179.656 -1.501 RESID 130 (A): CA 54.760 54.760 54.838 -0.078 RESID 130 (A): CB 18.546 18.546 17.558 0.988 RESID 130 (A): H 7.017 7.017 7.411 -0.394 RESID 131 (Q): N 119.215 119.215 117.412 1.803 RESID 131 (Q): HA 3.720 3.720 3.868 -0.148 RESID 131 (Q): C 179.387 179.387 178.333 1.054 RESID 131 (Q): CA 58.815 58.815 59.561 -0.746 RESID 131 (Q): CB 28.503 28.503 28.511 -0.008 RESID 131 (Q): H 8.602 8.602 8.527 0.075 RESID 132 (D): N 121.298 121.298 120.120 1.178 RESID 132 (D): HA 4.371 4.371 4.401 -0.030 RESID 132 (D): C 178.855 178.855 178.649 0.206 RESID 132 (D): CA 57.425 57.425 56.985 0.440 RESID 132 (D): CB 40.860 40.860 40.878 -0.018 RESID 132 (D): H 8.203 8.203 8.224 -0.021 RESID 133 (L): N 124.786 124.786 121.204 3.582 RESID 133 (L): HA 3.888 3.888 3.910 -0.022 RESID 133 (L): C 178.953 178.953 177.748 1.205 RESID 133 (L): CA 57.827 57.827 57.449 0.378 RESID 133 (L): CB 41.837 41.837 41.726 0.111 RESID 133 (L): H 7.485 7.485 7.523 -0.038 RESID 134 (A): N 123.038 123.038 121.605 1.433 RESID 134 (A): HA 3.783 3.783 3.991 -0.208 RESID 134 (A): C 179.902 179.902 179.139 0.763 RESID 134 (A): CA 55.832 55.832 55.507 0.325 RESID 134 (A): CB 18.120 18.120 18.303 -0.183 RESID 134 (A): H 8.426 8.426 8.171 0.255 RESID 135 (R): N 119.537 119.537 117.624 1.913 RESID 135 (R): HA 4.194 4.194 4.024 0.170 RESID 135 (R): C 180.037 180.037 178.551 1.486 RESID 135 (R): CA 59.331 59.331 59.104 0.227 RESID 135 (R): CB 29.864 29.864 30.118 -0.254 RESID 135 (R): H 8.459 8.459 8.197 0.262 RESID 136 (S): N 118.958 118.958 114.218 4.740 RESID 136 (S): HA 4.277 4.277 4.192 0.085 RESID 136 (S): C 176.127 176.127 175.719 0.408 RESID 136 (S): CA 61.509 61.509 60.394 1.115 RESID 136 (S): CB 62.529 62.529 63.201 -0.672 RESID 136 (S): H 7.944 7.944 7.418 0.526 RESID 137 (Y): N 121.309 121.309 118.047 3.262 RESID 137 (Y): HA 4.907 4.907 4.419 0.488 RESID 137 (Y): C 176.279 176.279 176.482 -0.203 RESID 137 (Y): CA 54.737 54.737 57.754 -3.017 RESID 137 (Y): CB 38.830 38.830 38.932 -0.102 RESID 137 (Y): H 7.623 7.623 7.373 0.250 RESID 138 (G): N 112.193 112.193 107.438 4.755 RESID 138 (G): C 175.077 175.077 174.566 0.511 RESID 138 (G): CA 46.439 46.439 45.658 0.781 RESID 138 (G): H 8.328 8.328 7.557 0.771 RESID 139 (I): N 114.227 114.227 116.314 -2.087 RESID 139 (I): HA 5.241 5.241 4.761 0.480 RESID 139 (I): CA 58.420 58.420 57.768 0.652 RESID 139 (I): CB 38.543 38.543 38.860 -0.317 RESID 139 (I): H 8.059 8.059 7.537 0.522 RESID 140 (P): HA 4.627 4.627 4.476 0.151 RESID 140 (P): C 174.570 174.570 175.256 -0.686 RESID 140 (P): CA 62.362 62.362 62.504 -0.142 RESID 140 (P): CB 33.057 33.057 32.476 0.581 RESID 141 (Y): N 121.135 121.135 122.275 -1.140 RESID 141 (Y): HA 5.997 5.997 5.609 0.388 RESID 141 (Y): C 174.492 174.492 174.889 -0.397 RESID 141 (Y): CA 54.912 54.912 55.670 -0.758 RESID 141 (Y): CB 40.972 40.972 40.337 0.635 RESID 141 (Y): H 8.252 8.252 8.384 -0.132 RESID 142 (I): N 131.362 131.362 127.609 3.753 RESID 142 (I): HA 3.948 3.948 4.229 -0.281 RESID 142 (I): C 172.977 172.977 174.187 -1.210 RESID 142 (I): CA 59.383 59.383 59.910 -0.527 RESID 142 (I): CB 42.260 42.260 41.727 0.533 RESID 142 (I): H 8.495 8.495 8.593 -0.098 RESID 143 (E): N 125.874 125.874 123.521 2.353 RESID 143 (E): HA 4.788 4.788 4.637 0.151 RESID 143 (E): C 176.128 176.128 175.454 0.674 RESID 143 (E): CA 55.647 55.647 55.147 0.500 RESID 143 (E): CB 29.727 29.727 31.184 -1.457 RESID 143 (E): H 7.827 7.827 8.517 -0.690 RESID 144 (T): N 113.629 113.629 114.022 -0.393 RESID 144 (T): HA 5.081 5.081 5.277 -0.196 RESID 144 (T): C 176.136 176.136 173.027 3.109 RESID 144 (T): CA 59.464 59.464 59.526 -0.062 RESID 144 (T): CB 73.639 73.639 71.871 1.768 RESID 144 (T): H 8.800 8.800 8.130 0.670 RESID 145 (S): N 113.706 113.706 115.267 -1.561 RESID 145 (S): HA 4.883 4.883 5.055 -0.172 RESID 145 (S): C 175.707 175.707 173.809 1.898 RESID 145 (S): CA 57.438 57.438 57.011 0.427 RESID 145 (S): CB 64.470 64.470 65.391 -0.921 RESID 145 (S): H 8.807 8.807 8.095 0.712 RESID 146 (A): N 133.500 133.500 130.590 2.910 RESID 146 (A): HA 3.890 3.890 3.913 -0.023 RESID 146 (A): C 175.632 175.632 177.666 -2.034 RESID 146 (A): CA 54.416 54.416 54.541 -0.125 RESID 146 (A): CB 18.605 18.605 18.392 0.213 RESID 146 (A): H 9.134 9.134 8.554 0.580 RESID 147 (K): N 117.223 117.223 117.188 0.035 RESID 147 (K): HA 2.616 2.616 3.896 -1.280 RESID 147 (K): C 177.045 177.045 177.736 -0.691 RESID 147 (K): CA 58.119 58.119 58.370 -0.251 RESID 147 (K): CB 33.956 33.956 32.078 1.878 RESID 147 (K): H 7.042 7.042 7.527 -0.485 RESID 148 (T): N 107.404 107.404 111.153 -3.749 RESID 148 (T): HA 4.157 4.157 4.235 -0.078 RESID 148 (T): C 175.979 175.979 175.285 0.694 RESID 148 (T): CA 61.489 61.489 62.288 -0.799 RESID 148 (T): CB 69.911 69.911 69.551 0.360 RESID 148 (T): H 7.721 7.721 7.642 0.079 RESID 149 (R): N 119.268 119.268 119.465 -0.197 RESID 149 (R): HA 3.476 3.476 3.945 -0.469 RESID 149 (R): C 175.481 175.481 174.574 0.907 RESID 149 (R): CA 59.653 59.653 56.879 2.774 RESID 149 (R): CB 30.445 30.445 28.213 2.232 RESID 149 (R): H 7.814 7.814 8.024 -0.210 RESID 150 (Q): N 125.391 125.391 120.128 5.263 RESID 150 (Q): HA 4.065 4.065 4.299 -0.234 RESID 150 (Q): C 177.007 177.007 176.469 0.538 RESID 150 (Q): CA 57.433 57.433 56.554 0.879 RESID 150 (Q): CB 28.472 28.472 29.566 -1.094 RESID 150 (Q): H 7.833 7.833 7.607 0.226 RESID 151 (G): N 116.380 116.380 114.187 2.193 RESID 151 (G): C 173.581 173.581 175.092 -1.511 RESID 151 (G): CA 46.945 46.945 46.262 0.683 RESID 151 (G): H 8.936 8.936 9.041 -0.105 RESID 152 (V): N 121.822 121.822 119.510 2.312 RESID 152 (V): HA 3.221 3.221 3.540 -0.319 RESID 152 (V): C 177.006 177.006 177.305 -0.299 RESID 152 (V): CA 68.314 68.314 66.166 2.148 RESID 152 (V): CB 31.473 31.473 31.969 -0.496 RESID 152 (V): H 7.099 7.099 7.094 0.005 RESID 153 (E): N 118.087 118.087 118.675 -0.588 RESID 153 (E): HA 3.305 3.305 3.941 -0.636 RESID 153 (E): C 177.163 177.163 178.098 -0.935 RESID 153 (E): CA 60.407 60.407 60.132 0.275 RESID 153 (E): CB 28.787 28.787 28.725 0.062 RESID 153 (E): H 8.271 8.271 8.821 -0.550 RESID 154 (D): N 117.624 117.624 119.433 -1.809 RESID 154 (D): HA 4.205 4.205 4.293 -0.088 RESID 154 (D): C 179.366 179.366 178.057 1.309 RESID 154 (D): CA 57.288 57.288 57.619 -0.331 RESID 154 (D): CB 40.040 40.040 40.142 -0.102 RESID 154 (D): H 8.145 8.145 7.983 0.162 RESID 155 (A): N 125.270 125.270 121.910 3.360 RESID 155 (A): HA 3.749 3.749 3.967 -0.218 RESID 155 (A): C 177.684 177.684 179.709 -2.025 RESID 155 (A): CA 56.295 56.295 54.917 1.378 RESID 155 (A): CB 17.397 17.397 18.340 -0.944 RESID 155 (A): H 8.603 8.603 7.502 1.101 RESID 156 (F): N 113.772 113.772 117.206 -3.434 RESID 156 (F): HA 3.912 3.912 4.255 -0.343 RESID 156 (F): C 177.975 177.975 178.056 -0.081 RESID 156 (F): CA 62.851 62.851 61.918 0.933 RESID 156 (F): CB 39.472 39.472 38.828 0.644 RESID 156 (F): H 7.236 7.236 7.452 -0.216 RESID 157 (Y): N 120.499 120.499 118.885 1.614 RESID 157 (Y): HA 4.355 4.355 4.155 0.200 RESID 157 (Y): C 179.097 179.097 178.196 0.901 RESID 157 (Y): CA 58.309 58.309 60.435 -2.126 RESID 157 (Y): CB 35.012 35.012 37.523 -2.511 RESID 157 (Y): H 9.573 9.573 9.196 0.377 RESID 158 (T): N 118.206 118.206 115.423 2.783 RESID 158 (T): HA 3.903 3.903 3.996 -0.093 RESID 158 (T): C 175.656 175.656 176.329 -0.673 RESID 158 (T): CA 67.484 67.484 66.121 1.363 RESID 158 (T): CB 67.819 67.819 68.349 -0.530 RESID 158 (T): H 8.538 8.538 8.367 0.171 RESID 159 (L): N 122.864 122.864 121.564 1.300 RESID 159 (L): HA 3.871 3.871 4.215 -0.344 RESID 159 (L): C 177.513 177.513 177.389 0.124 RESID 159 (L): CA 57.991 57.991 57.808 0.183 RESID 159 (L): CB 40.181 40.181 41.401 -1.220 RESID 159 (L): H 7.232 7.232 7.652 -0.420 RESID 160 (V): N 120.322 120.322 118.205 2.117 RESID 160 (V): HA 3.045 3.045 3.234 -0.189 RESID 160 (V): C 177.474 177.474 178.305 -0.831 RESID 160 (V): CA 67.389 67.389 65.918 1.471 RESID 160 (V): CB 30.944 30.944 30.608 0.336 RESID 160 (V): H 7.517 7.517 7.266 0.251 RESID 161 (R): N 120.151 120.151 117.925 2.226 RESID 161 (R): HA 3.772 3.772 4.033 -0.261 RESID 161 (R): C 179.030 179.030 178.624 0.406 RESID 161 (R): CA 60.935 60.935 59.576 1.359 RESID 161 (R): CB 29.586 29.586 29.906 -0.320 RESID 161 (R): H 8.044 8.044 7.455 0.589 RESID 162 (E): N 119.201 119.201 120.972 -1.771 RESID 162 (E): HA 4.050 4.050 4.154 -0.104 RESID 162 (E): C 179.805 179.805 178.974 0.831 RESID 162 (E): CA 58.867 58.867 59.216 -0.349 RESID 162 (E): CB 30.330 30.330 29.324 1.006 RESID 162 (E): H 8.171 8.171 7.458 0.713 RESID 163 (I): N 123.244 123.244 119.160 4.084 RESID 163 (I): HA 3.583 3.583 3.724 -0.141 RESID 163 (I): C 178.906 178.906 178.750 0.156 RESID 163 (I): CA 66.023 66.023 65.282 0.741 RESID 163 (I): CB 38.204 38.204 37.780 0.424 RESID 163 (I): H 8.174 8.174 8.313 -0.139 RESID 164 (R): N 119.842 119.842 119.584 0.258 RESID 164 (R): HA 4.140 4.140 4.105 0.035 RESID 164 (R): C 177.532 177.532 178.369 -0.837 RESID 164 (R): CA 58.944 58.944 59.218 -0.274 RESID 164 (R): CB 31.206 31.206 30.086 1.120 RESID 164 (R): H 8.405 8.405 7.546 0.859 RESID 165 (Q): N 116.762 116.762 115.489 1.273 RESID 165 (Q): HA 4.343 4.343 4.159 0.184 RESID 165 (Q): C 175.218 175.218 176.506 -1.288 RESID 165 (Q): CA 56.100 56.100 57.659 -1.559 RESID 165 (Q): CB 29.236 29.236 28.922 0.314 RESID 165 (Q): H 7.646 7.646 7.787 -0.141 N HA C CA CB H RESID 3 (E): 1.856 0.808 -0.103 -1.661 1.231 -0.154 RESID 4 (Y): -2.873 0.515 -0.975 -0.415 1.349 0.827 RESID 5 (K): -0.850 0.658 0.606 -0.130 -0.254 0.254 RESID 6 (L): 0.793 0.678 0.582 -2.003 -0.178 0.297 RESID 7 (V): -3.645 0.526 -0.640 ----- 2.268 0.217 RESID 8 (V): 1.312 0.354 -0.365 0.241 0.123 0.555 RESID 9 (V): 3.805 0.035 -2.073 -0.057 1.954 1.226 RESID 10 (G): 2.517 ----- -0.344 -0.925 ----- -0.828 RESID 11 (A): -0.058 -0.585 0.588 0.715 -0.918 0.437 RESID 12 (G): 1.179 ----- 1.822 1.729 ----- 0.715 RESID 13 (G): 5.275 ----- 0.470 1.329 ----- 0.497 RESID 14 (V): -2.303 -0.362 -0.479 2.284 -1.127 -0.628 RESID 15 (G): 1.351 ----- -2.257 0.576 ----- 0.126 RESID 16 (K): 3.215 -0.432 1.179 1.617 -2.275 0.615 RESID 17 (S): 6.752 -0.209 -0.674 0.035 -1.101 0.769 RESID 18 (A): 1.637 0.005 2.439 0.270 0.243 1.248 RESID 19 (L): 2.895 -0.033 -1.699 0.486 1.177 0.431 RESID 20 (T): 2.003 -0.344 -1.008 1.025 -0.551 -0.129 RESID 21 (I): 0.990 -0.248 -2.449 0.262 -0.651 1.474 RESID 22 (Q): 2.529 0.200 0.220 0.198 1.290 0.280 RESID 23 (L): 2.359 -0.322 0.633 1.702 -1.310 -0.026 RESID 24 (I): -2.398 -0.260 -0.353 -0.863 -0.317 1.134 RESID 25 (Q): -0.301 0.405 0.379 -1.422 0.304 0.800 RESID 26 (N): 1.517 0.341 0.450 -0.047 0.457 -0.090 RESID 27 (H): -3.265 0.298 -0.346 -0.660 1.188 -0.901 RESID 28 (F): 1.101 0.673 -0.111 -2.025 1.946 -0.000 RESID 29 (V): 0.107 0.225 -2.027 -2.568 0.426 -0.643 RESID 30 (D): -0.565 -0.624 -0.039 -0.848 0.186 -1.039 RESID 31 (E): -2.187 -0.335 -1.168 0.368 2.397 -0.986 RESID 32 (Y): 5.376 -0.339 0.018 1.252 -0.477 0.425 RESID 33 (D): 6.946 0.128 ----- -0.334 -0.540 -0.200 RESID 34 (P): ----- 0.231 1.017 -0.818 -0.325 ----- RESID 35 (S): 3.433 -0.348 1.354 0.917 -0.012 0.520 RESID 36 (I): 1.667 -0.240 1.777 2.193 -2.214 0.135 RESID 37 (E): 5.312 0.009 3.120 0.306 0.419 -0.343 RESID 38 (D): 0.722 0.100 -0.670 0.386 2.613 -0.096 RESID 39 (S): 0.107 1.152 -0.327 -2.245 1.002 0.275 RESID 40 (Y): 4.777 -0.041 -0.310 0.797 -0.501 1.292 RESID 41 (R): 2.889 0.717 1.372 -0.638 1.604 -0.291 RESID 42 (K): -0.069 -0.019 -1.342 1.055 2.602 0.292 RESID 43 (Q): 4.766 0.786 0.324 -0.132 0.287 0.304 RESID 44 (V): 0.534 0.069 -0.314 0.212 0.307 0.192 RESID 45 (V): 0.873 -0.119 0.018 1.623 0.009 -0.436 RESID 46 (I): -4.342 -0.083 0.168 -0.104 3.507 -0.272 RESID 47 (D): 2.632 -0.056 -0.333 0.251 -0.903 0.295 RESID 48 (G): -0.596 ----- -0.385 0.261 ----- 0.122 RESID 49 (E): 1.836 0.101 -0.171 0.766 1.170 -0.245 RESID 50 (T): 3.228 0.395 -0.579 -1.071 -0.360 0.260 RESID 51 (C): 0.666 0.453 -1.862 -1.756 -0.391 0.238 RESID 52 (L): 0.756 0.317 -0.876 -1.117 1.039 -0.102 RESID 53 (L): 0.704 0.247 -0.483 -0.472 -0.545 -0.145 RESID 54 (D): 1.315 0.350 -0.313 -0.207 1.600 0.145 RESID 55 (I): -0.276 0.694 -0.204 0.865 3.221 1.207 RESID 56 (L): 2.380 0.411 -2.016 -1.499 -0.729 0.472 RESID 57 (D): 1.793 -0.051 0.573 0.737 1.161 0.224 RESID 58 (T): 0.564 0.198 -1.290 0.275 1.518 -0.170 RESID 59 (A): 3.459 -0.011 0.784 0.161 -0.296 0.266 RESID 60 (G): 4.664 ----- 1.369 -0.775 ----- 0.610 RESID 61 (Q): 2.300 -0.216 1.536 0.673 0.471 0.059 RESID 62 (E): -1.754 -0.181 1.436 1.206 -0.209 0.141 RESID 63 (E): 2.679 0.240 1.579 -0.094 1.933 0.093 RESID 64 (Y): 1.472 -0.131 1.246 1.195 -1.276 0.157 RESID 65 (S): -0.218 -0.157 -0.643 0.775 0.286 -0.939 RESID 66 (A): 2.743 0.034 0.196 -0.248 -0.149 0.212 RESID 67 (M): 4.402 -0.030 0.151 -0.600 0.407 -0.081 RESID 68 (R): 1.998 -0.344 -0.654 -0.514 0.496 -0.726 RESID 69 (D): 1.822 -0.316 -0.024 0.703 -0.165 0.345 RESID 70 (Q): -0.763 -0.000 1.234 0.557 -0.419 0.166 RESID 71 (Y): 1.142 -0.007 -0.176 -0.369 -1.518 0.460 RESID 72 (M): 0.987 -0.099 -1.861 -1.077 0.454 0.128 RESID 73 (R): 1.977 -0.305 0.490 0.696 -0.291 0.109 RESID 74 (T): 2.204 -0.229 0.745 1.050 -0.352 -0.039 RESID 75 (G): -0.351 ----- -1.092 2.280 ----- 0.166 RESID 76 (E): -0.629 0.335 0.494 -2.073 1.490 0.808 RESID 77 (G): -1.113 ----- -1.058 0.614 ----- -0.124 RESID 78 (F): 6.011 0.103 -0.270 -0.172 -1.061 0.024 RESID 79 (L): 4.609 -0.558 -0.561 0.132 -3.093 0.786 RESID 80 (C): -1.200 -0.053 -0.979 -1.751 -0.960 -0.535 RESID 81 (V): -0.443 0.450 -0.256 -0.546 1.089 0.284 RESID 82 (F): -1.029 -0.069 -2.347 0.223 -2.023 0.442 RESID 83 (A): -4.451 0.547 1.071 -0.238 1.880 0.672 RESID 84 (I): -4.442 0.394 -2.435 -0.900 0.542 1.132 RESID 85 (N): 0.658 0.307 -0.773 -2.931 -0.558 -0.494 RESID 86 (N): 3.375 0.152 0.367 -0.248 0.289 0.149 RESID 87 (T): 6.657 -0.320 0.031 0.658 -0.753 0.790 RESID 88 (K): 3.861 0.104 -0.584 -0.855 -0.951 -0.128 RESID 89 (S): 0.627 -0.135 -0.765 0.326 0.893 0.099 RESID 90 (F): 3.785 -0.150 -0.017 -1.102 1.236 -0.403 RESID 91 (E): 4.385 -0.158 1.129 -0.630 -0.310 0.415 RESID 92 (D): -1.873 0.148 -1.251 -0.963 0.475 0.850 RESID 93 (I): 4.185 -0.101 -0.189 -0.789 -2.396 -0.807 RESID 94 (H): -1.179 -0.176 0.295 0.391 -0.018 0.399 RESID 95 (Q): -1.042 0.049 0.807 0.136 -0.194 -0.232 RESID 96 (Y): -0.162 -0.017 -0.088 1.598 -0.427 -0.918 RESID 97 (R): 0.620 -0.134 -0.513 0.890 -1.132 0.953 RESID 98 (E): 1.294 -0.123 0.059 -0.361 0.599 0.355 RESID 99 (Q): 3.040 -0.134 -0.637 0.534 -0.514 0.470 RESID 100 (I): 1.471 -0.171 -0.493 0.626 0.569 0.587 RESID 101 (K): -0.251 -0.087 0.435 0.475 0.621 0.282 RESID 102 (R): -1.455 0.066 0.724 -0.100 -0.165 0.153 RESID 103 (V): 2.220 -0.051 0.779 0.812 -0.131 0.487 RESID 104 (K): -0.306 -0.089 -0.763 -1.764 -2.405 -0.016 RESID 105 (D): 3.739 0.007 -0.231 -0.858 0.368 -0.160 RESID 106 (S): -2.703 -0.085 -0.196 -1.648 0.385 -0.326 RESID 107 (D): -0.287 0.290 0.449 -1.942 0.829 -0.235 RESID 108 (D): 4.017 0.197 -0.350 0.068 0.805 0.207 RESID 109 (V): 6.973 -0.065 ----- 1.584 1.560 0.096 RESID 110 (P): ----- -0.111 0.507 0.502 1.776 ----- RESID 111 (M): 4.869 0.325 -0.200 0.607 0.926 0.541 RESID 112 (V): 2.157 -0.188 -0.324 0.235 0.411 -0.516 RESID 113 (L): 2.930 -0.055 -1.402 0.477 -0.613 0.796 RESID 114 (V): 3.727 -0.145 -1.218 0.153 -0.885 -0.236 RESID 115 (G): 4.547 ----- -1.890 1.439 ----- -0.959 RESID 116 (N): -1.601 0.989 -0.707 -1.079 1.373 1.050 RESID 117 (K): -1.607 0.384 1.984 -0.139 0.432 -1.427 RESID 118 (C): -1.101 0.054 -1.626 1.734 -1.065 0.750 RESID 119 (D): -1.421 -0.100 -0.856 -1.444 0.278 1.032 RESID 120 (L): 1.625 0.035 -1.022 -0.847 -0.393 0.080 RESID 121 (A): 2.476 -0.233 2.325 1.126 -0.744 -0.307 RESID 122 (A): 0.559 0.020 -0.510 -0.605 -2.029 0.017 RESID 123 (R): -1.349 -0.227 0.555 -0.297 2.821 -0.141 RESID 124 (T): -3.605 0.235 -1.481 -1.655 -0.048 0.562 RESID 125 (V): 0.420 0.216 0.403 -1.097 2.658 -0.306 RESID 126 (E): 1.127 0.012 0.745 -0.118 -0.082 0.865 RESID 127 (S): 5.928 -0.132 0.426 1.284 -0.598 0.599 RESID 128 (R): -2.285 0.010 -0.537 -0.057 0.571 0.261 RESID 129 (Q): -0.236 0.109 0.718 -0.369 0.605 -0.945 RESID 130 (A): 3.044 0.223 -1.501 -0.078 0.988 -0.394 RESID 131 (Q): 1.803 -0.148 1.054 -0.746 -0.008 0.075 RESID 132 (D): 1.178 -0.030 0.206 0.440 -0.018 -0.021 RESID 133 (L): 3.582 -0.022 1.205 0.378 0.111 -0.038 RESID 134 (A): 1.433 -0.208 0.763 0.325 -0.183 0.255 RESID 135 (R): 1.913 0.170 1.486 0.227 -0.254 0.262 RESID 136 (S): 4.740 0.085 0.408 1.115 -0.672 0.526 RESID 137 (Y): 3.262 0.488 -0.203 -3.017 -0.102 0.250 RESID 138 (G): 4.755 ----- 0.511 0.781 ----- 0.771 RESID 139 (I): -2.087 0.480 ----- 0.652 -0.317 0.522 RESID 140 (P): ----- 0.151 -0.686 -0.142 0.581 ----- RESID 141 (Y): -1.140 0.388 -0.397 -0.758 0.635 -0.132 RESID 142 (I): 3.753 -0.281 -1.210 -0.527 0.533 -0.098 RESID 143 (E): 2.353 0.151 0.674 0.500 -1.457 -0.690 RESID 144 (T): -0.393 -0.196 3.109 -0.062 1.768 0.670 RESID 145 (S): -1.561 -0.172 1.898 0.427 -0.921 0.712 RESID 146 (A): 2.910 -0.023 -2.034 -0.125 0.213 0.580 RESID 147 (K): 0.035 -1.280 -0.691 -0.251 1.878 -0.485 RESID 148 (T): -3.749 -0.078 0.694 -0.799 0.360 0.079 RESID 149 (R): -0.197 -0.469 0.907 2.774 2.232 -0.210 RESID 150 (Q): 5.263 -0.234 0.538 0.879 -1.094 0.226 RESID 151 (G): 2.193 ----- -1.511 0.683 ----- -0.105 RESID 152 (V): 2.312 -0.319 -0.299 2.148 -0.496 0.005 RESID 153 (E): -0.588 -0.636 -0.935 0.275 0.062 -0.550 RESID 154 (D): -1.809 -0.088 1.309 -0.331 -0.102 0.162 RESID 155 (A): 3.360 -0.218 -2.025 1.378 -0.944 1.101 RESID 156 (F): -3.434 -0.343 -0.081 0.933 0.644 -0.216 RESID 157 (Y): 1.614 0.200 0.901 -2.126 -2.511 0.377 RESID 158 (T): 2.783 -0.093 -0.673 1.363 -0.530 0.171 RESID 159 (L): 1.300 -0.344 0.124 0.183 -1.220 -0.420 RESID 160 (V): 2.117 -0.189 -0.831 1.471 0.336 0.251 RESID 161 (R): 2.226 -0.261 0.406 1.359 -0.320 0.589 RESID 162 (E): -1.771 -0.104 0.831 -0.349 1.006 0.713 RESID 163 (I): 4.084 -0.141 0.156 0.741 0.424 -0.139 RESID 164 (R): 0.258 0.035 -0.837 -0.274 1.120 0.859 RESID 165 (Q): 1.273 0.184 -1.288 -1.559 0.314 -0.141 DATA CS_STAT_INFO N RMS: 2.840 ppm Count: 161 Average Difference: -1.314 +/- 2.526 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 175 Average Difference: -0.022 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 1.076 ppm Count: 161 Average Difference: 0.091 +/- 1.076 ppm DATA CS_STAT_INFO CA RMS: 1.074 ppm Count: 163 Average Difference: -0.031 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 1.174 ppm Count: 153 Average Difference: -0.167 +/- 1.166 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 161 Average Difference: -0.157 +/- 0.529 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): N 124.188 124.188 118.147 6.041 RESID 2 (T): HA 3.983 3.983 4.252 -0.269 RESID 2 (T): C 171.971 171.971 172.957 -0.986 RESID 2 (T): CA 63.551 63.551 63.151 0.400 RESID 2 (T): CB 69.619 69.619 69.594 0.025 RESID 2 (T): H 8.667 8.667 8.652 0.015 RESID 3 (E): N 127.895 127.895 124.414 3.481 RESID 3 (E): HA 5.280 5.280 4.338 0.942 RESID 3 (E): C 175.089 175.089 175.097 -0.008 RESID 3 (E): CA 53.636 53.636 55.759 -2.123 RESID 3 (E): CB 32.029 32.029 31.035 0.994 RESID 3 (E): H 8.316 8.316 8.346 -0.030 RESID 4 (Y): N 123.375 123.375 124.731 -1.356 RESID 4 (Y): HA 5.131 5.131 4.705 0.426 RESID 4 (Y): C 174.621 174.621 174.716 -0.095 RESID 4 (Y): CA 56.649 56.649 57.125 -0.476 RESID 4 (Y): CB 41.323 41.323 41.262 0.061 RESID 4 (Y): H 8.739 8.739 8.224 0.515 RESID 5 (K): N 125.147 125.147 125.778 -0.631 RESID 5 (K): HA 5.168 5.168 4.821 0.347 RESID 5 (K): C 175.291 175.291 175.101 0.190 RESID 5 (K): CA 55.145 55.145 55.474 -0.329 RESID 5 (K): CB 32.225 32.225 32.701 -0.476 RESID 5 (K): H 9.142 9.142 8.765 0.377 RESID 6 (L): N 127.306 127.306 127.282 0.024 RESID 6 (L): HA 4.970 4.970 4.366 0.604 RESID 6 (L): C 175.298 175.298 174.806 0.492 RESID 6 (L): CA 52.743 52.743 54.103 -1.360 RESID 6 (L): CB 43.063 43.063 43.278 -0.215 RESID 6 (L): H 9.150 9.150 8.569 0.581 RESID 7 (V): N 123.170 123.170 124.159 -0.989 RESID 7 (V): HA 4.827 4.827 4.192 0.635 RESID 7 (V): C 174.230 174.230 175.229 -0.999 RESID 7 (V): CB 34.048 34.048 31.446 2.602 RESID 7 (V): H 8.113 8.113 7.739 0.374 RESID 8 (V): N 129.854 129.854 128.789 1.065 RESID 8 (V): HA 4.669 4.669 4.236 0.433 RESID 8 (V): C 175.377 175.377 175.764 -0.387 RESID 8 (V): CA 61.935 61.935 61.473 0.462 RESID 8 (V): CB 32.496 32.496 32.073 0.423 RESID 8 (V): H 8.707 8.707 7.851 0.856 RESID 9 (V): N 121.835 121.835 118.689 3.146 RESID 9 (V): HA 4.616 4.616 4.617 -0.001 RESID 9 (V): C 172.824 172.824 174.909 -2.085 RESID 9 (V): CA 58.963 58.963 58.786 0.177 RESID 9 (V): CB 35.405 35.405 33.441 1.964 RESID 9 (V): H 9.107 9.107 8.183 0.924 RESID 10 (G): N 109.233 109.233 105.825 3.408 RESID 10 (G): C 172.504 172.504 172.891 -0.387 RESID 10 (G): CA 43.848 43.848 45.464 -1.616 RESID 10 (G): H 7.394 7.394 7.906 -0.512 RESID 11 (A): N 123.120 123.120 122.458 0.662 RESID 11 (A): HA 4.547 4.547 4.929 -0.382 RESID 11 (A): C 177.371 177.371 177.786 -0.415 RESID 11 (A): CA 52.236 52.236 51.114 1.122 RESID 11 (A): CB 19.807 19.807 19.204 0.603 RESID 11 (A): H 9.054 9.054 8.821 0.233 RESID 12 (G): N 107.391 107.391 106.304 1.087 RESID 12 (G): C 176.858 176.858 174.537 2.321 RESID 12 (G): CA 46.465 46.465 45.368 1.097 RESID 12 (G): H 8.694 8.694 8.142 0.552 RESID 13 (G): N 114.596 114.596 107.620 6.976 RESID 13 (G): C 174.661 174.661 174.000 0.661 RESID 13 (G): CA 46.545 46.545 44.185 2.360 RESID 13 (G): H 8.916 8.916 8.024 0.892 RESID 14 (V): N 113.376 113.376 114.317 -0.941 RESID 14 (V): HA 4.008 4.008 4.379 -0.371 RESID 14 (V): C 174.469 174.469 175.591 -1.122 RESID 14 (V): CA 62.825 62.825 60.016 2.809 RESID 14 (V): CB 31.740 31.740 32.764 -1.024 RESID 14 (V): H 7.427 7.427 7.629 -0.202 RESID 15 (G): N 109.392 109.392 108.442 0.950 RESID 15 (G): C 173.254 173.254 175.496 -2.242 RESID 15 (G): CA 45.708 45.708 45.605 0.103 RESID 15 (G): H 8.388 8.388 8.504 -0.116 RESID 16 (K): N 124.844 124.844 118.810 6.034 RESID 16 (K): HA 3.537 3.537 3.980 -0.443 RESID 16 (K): C 179.106 179.106 177.669 1.437 RESID 16 (K): CA 60.990 60.990 58.451 2.539 RESID 16 (K): CB 29.967 29.967 31.809 -1.843 RESID 16 (K): H 9.097 9.097 8.246 0.851 RESID 17 (S): N 121.228 121.228 115.942 5.286 RESID 17 (S): HA 4.292 4.292 4.231 0.061 RESID 17 (S): C 175.697 175.697 176.359 -0.662 RESID 17 (S): CA 61.346 61.346 60.881 0.465 RESID 17 (S): CB 61.337 61.337 62.255 -0.918 RESID 17 (S): H 9.546 9.546 8.195 1.351 RESID 18 (A): N 126.557 126.557 125.467 1.090 RESID 18 (A): HA 3.946 3.946 4.006 -0.060 RESID 18 (A): C 181.834 181.834 179.957 1.877 RESID 18 (A): CA 54.587 54.587 54.731 -0.144 RESID 18 (A): CB 18.539 18.539 18.204 0.335 RESID 18 (A): H 9.189 9.189 7.975 1.214 RESID 19 (L): N 121.712 121.712 115.190 6.522 RESID 19 (L): HA 3.878 3.878 4.058 -0.180 RESID 19 (L): C 177.485 177.485 179.045 -1.560 RESID 19 (L): CA 58.729 58.729 57.991 0.738 RESID 19 (L): CB 43.227 43.227 40.709 2.518 RESID 19 (L): H 8.817 8.817 7.587 1.230 RESID 20 (T): N 118.148 118.148 116.977 1.171 RESID 20 (T): HA 3.401 3.401 4.062 -0.661 RESID 20 (T): C 175.714 175.714 176.537 -0.823 RESID 20 (T): CA 68.122 68.122 66.566 1.556 RESID 20 (T): CB 68.196 68.196 68.872 -0.676 RESID 20 (T): H 7.517 7.517 7.277 0.240 RESID 21 (I): N 121.987 121.987 120.887 1.100 RESID 21 (I): HA 3.302 3.302 3.382 -0.080 RESID 21 (I): C 175.380 175.380 178.178 -2.798 RESID 21 (I): CA 64.278 64.278 63.331 0.947 RESID 21 (I): CB 36.758 36.758 36.226 0.532 RESID 21 (I): H 8.950 8.950 8.210 0.740 RESID 22 (Q): N 121.898 121.898 119.138 2.760 RESID 22 (Q): HA 4.334 4.334 4.178 0.156 RESID 22 (Q): C 179.058 179.058 178.806 0.252 RESID 22 (Q): CA 58.796 58.796 58.679 0.117 RESID 22 (Q): CB 29.752 29.752 28.500 1.252 RESID 22 (Q): H 8.094 8.094 8.125 -0.031 RESID 23 (L): N 121.426 121.426 116.470 4.956 RESID 23 (L): HA 3.765 3.765 4.066 -0.301 RESID 23 (L): C 178.155 178.155 176.221 1.934 RESID 23 (L): CA 58.304 58.304 55.832 2.472 RESID 23 (L): CB 40.637 40.637 41.580 -0.943 RESID 23 (L): H 7.746 7.746 7.397 0.349 RESID 24 (I): N 115.325 115.325 116.496 -1.171 RESID 24 (I): HA 3.697 3.697 3.993 -0.296 RESID 24 (I): C 177.421 177.421 177.183 0.238 RESID 24 (I): CA 62.050 62.050 62.151 -0.102 RESID 24 (I): CB 37.183 37.183 38.660 -1.477 RESID 24 (I): H 8.115 8.115 7.005 1.110 RESID 25 (Q): N 117.213 117.213 119.222 -2.009 RESID 25 (Q): HA 4.539 4.539 4.371 0.168 RESID 25 (Q): C 176.149 176.149 175.387 0.762 RESID 25 (Q): CA 55.234 55.234 55.350 -0.116 RESID 25 (Q): CB 30.184 30.184 28.931 1.253 RESID 25 (Q): H 8.887 8.887 8.234 0.653 RESID 26 (N): N 117.820 117.820 114.474 3.346 RESID 26 (N): HA 4.807 4.807 4.374 0.433 RESID 26 (N): C 174.051 174.051 174.050 0.001 RESID 26 (N): CA 54.310 54.310 54.434 -0.124 RESID 26 (N): CB 37.184 37.184 36.066 1.118 RESID 26 (N): H 7.982 7.982 8.082 -0.100 RESID 27 (H): N 112.968 112.968 115.834 -2.866 RESID 27 (H): HA 4.889 4.889 4.716 0.173 RESID 27 (H): C 172.514 172.514 174.155 -1.641 RESID 27 (H): CA 54.314 54.314 54.489 -0.175 RESID 27 (H): CB 32.616 32.616 32.999 -0.383 RESID 27 (H): H 6.804 6.804 7.275 -0.471 RESID 28 (F): N 123.605 123.605 123.711 -0.106 RESID 28 (F): HA 4.914 4.914 4.120 0.794 RESID 28 (F): C 174.641 174.641 174.088 0.553 RESID 28 (F): CA 55.754 55.754 60.413 -4.659 RESID 28 (F): CB 40.573 40.573 39.672 0.902 RESID 28 (F): H 8.462 8.462 8.661 -0.199 RESID 29 (V): N 126.695 126.695 115.013 11.682 RESID 29 (V): HA 3.911 3.911 3.758 0.153 RESID 29 (V): C 173.764 173.764 173.956 -0.192 RESID 29 (V): CA 61.275 61.275 61.884 -0.609 RESID 29 (V): CB 33.154 33.154 32.924 0.230 RESID 29 (V): H 7.537 7.537 7.378 0.159 RESID 30 (D): N 123.271 123.271 124.610 -1.339 RESID 30 (D): HA 4.185 4.185 4.738 -0.553 RESID 30 (D): C 176.129 176.129 175.555 0.574 RESID 30 (D): CA 54.662 54.662 55.777 -1.115 RESID 30 (D): CB 41.323 41.323 41.697 -0.374 RESID 30 (D): H 7.618 7.618 8.928 -1.310 RESID 31 (E): N 119.730 119.730 121.606 -1.876 RESID 31 (E): HA 4.262 4.262 4.340 -0.078 RESID 31 (E): C 174.901 174.901 175.106 -0.205 RESID 31 (E): CA 56.137 56.137 56.195 -0.058 RESID 31 (E): CB 30.459 30.459 27.725 2.734 RESID 31 (E): H 7.857 7.857 8.614 -0.757 RESID 32 (Y): N 123.296 123.296 119.899 3.397 RESID 32 (Y): HA 4.486 4.486 4.919 -0.433 RESID 32 (Y): C 174.370 174.370 174.253 0.117 RESID 32 (Y): CA 57.511 57.511 56.494 1.017 RESID 32 (Y): CB 39.199 39.199 40.056 -0.857 RESID 32 (Y): H 8.244 8.244 7.365 0.879 RESID 33 (D): N 127.452 127.452 121.951 5.501 RESID 33 (D): HA 4.891 4.891 5.010 -0.119 RESID 33 (D): CA 51.207 51.207 51.515 -0.308 RESID 33 (D): CB 41.837 41.837 43.395 -1.558 RESID 33 (D): H 8.158 8.158 8.474 -0.316 RESID 34 (P): HA 4.405 4.405 4.506 -0.101 RESID 34 (P): C 176.938 176.938 176.214 0.724 RESID 34 (P): CA 63.068 63.068 63.315 -0.247 RESID 34 (P): CB 32.089 32.089 31.613 0.477 RESID 35 (S): N 117.575 117.575 117.015 0.560 RESID 35 (S): HA 4.433 4.433 4.114 0.319 RESID 35 (S): C 174.777 174.777 173.544 1.233 RESID 35 (S): CA 58.346 58.346 59.253 -0.907 RESID 35 (S): CB 63.704 63.704 62.114 1.590 RESID 35 (S): H 8.495 8.495 8.361 0.134 RESID 36 (I): N 123.018 123.018 118.981 4.037 RESID 36 (I): HA 4.219 4.219 4.505 -0.286 RESID 36 (I): C 175.966 175.966 174.082 1.884 RESID 36 (I): CA 61.665 61.665 59.447 2.219 RESID 36 (I): CB 38.745 38.745 40.959 -2.214 RESID 36 (I): H 7.919 7.919 7.996 -0.077 RESID 37 (E): N 124.699 124.699 119.638 5.061 RESID 37 (E): HA 4.381 4.381 4.336 0.045 RESID 37 (E): C 179.069 179.069 175.560 3.509 RESID 37 (E): CA 56.223 56.223 55.604 0.619 RESID 37 (E): CB 30.616 30.616 30.455 0.161 RESID 37 (E): H 8.201 8.201 8.464 -0.263 RESID 38 (D): N 121.902 121.902 120.512 1.390 RESID 38 (D): HA 4.622 4.622 4.527 0.095 RESID 38 (D): C 174.634 174.634 175.697 -1.063 RESID 38 (D): CA 54.095 54.095 53.294 0.801 RESID 38 (D): CB 41.837 41.837 38.830 3.007 RESID 38 (D): H 8.094 8.094 8.142 -0.048 RESID 39 (S): N 114.779 114.779 114.595 0.184 RESID 39 (S): HA 4.923 4.923 4.046 0.877 RESID 39 (S): C 173.339 173.339 173.879 -0.540 RESID 39 (S): CA 57.023 57.023 59.332 -2.309 RESID 39 (S): CB 64.751 64.751 63.972 0.779 RESID 39 (S): H 7.792 7.792 7.619 0.173 RESID 40 (Y): N 124.235 124.235 120.805 3.430 RESID 40 (Y): HA 4.662 4.662 4.695 -0.033 RESID 40 (Y): C 173.910 173.910 174.973 -1.063 RESID 40 (Y): CA 56.944 56.944 56.800 0.144 RESID 40 (Y): CB 41.323 41.323 40.608 0.715 RESID 40 (Y): H 8.976 8.976 8.255 0.721 RESID 41 (R): N 121.906 121.906 121.430 0.476 RESID 41 (R): HA 5.802 5.802 4.986 0.816 RESID 41 (R): C 176.150 176.150 174.974 1.176 RESID 41 (R): CA 54.129 54.129 55.075 -0.946 RESID 41 (R): CB 34.105 34.105 31.700 2.405 RESID 41 (R): H 8.238 8.238 8.622 -0.384 RESID 42 (K): N 123.924 123.924 124.909 -0.985 RESID 42 (K): HA 4.508 4.508 4.581 -0.073 RESID 42 (K): C 173.710 173.710 174.776 -1.066 RESID 42 (K): CA 55.651 55.651 54.390 1.261 RESID 42 (K): CB 38.139 38.139 35.812 2.327 RESID 42 (K): H 8.705 8.705 8.307 0.398 RESID 43 (Q): N 130.301 130.301 126.430 3.871 RESID 43 (Q): HA 5.230 5.230 4.495 0.735 RESID 43 (Q): C 175.254 175.254 175.008 0.246 RESID 43 (Q): CA 55.496 55.496 55.404 0.092 RESID 43 (Q): CB 29.892 29.892 29.706 0.186 RESID 43 (Q): H 8.897 8.897 8.668 0.229 RESID 44 (V): N 122.354 122.354 121.426 0.928 RESID 44 (V): HA 4.772 4.772 4.687 0.085 RESID 44 (V): C 173.116 173.116 173.393 -0.277 RESID 44 (V): CA 59.238 59.238 59.161 0.077 RESID 44 (V): CB 35.888 35.888 35.789 0.099 RESID 44 (V): H 9.104 9.104 8.499 0.605 RESID 45 (V): N 122.385 122.385 120.094 2.291 RESID 45 (V): HA 4.462 4.462 4.540 -0.078 RESID 45 (V): C 175.450 175.450 175.708 -0.258 RESID 45 (V): CA 61.832 61.832 60.997 0.835 RESID 45 (V): CB 32.228 32.228 31.876 0.352 RESID 45 (V): H 8.100 8.100 8.377 -0.277 RESID 46 (I): N 126.953 126.953 128.954 -2.001 RESID 46 (I): HA 3.995 3.995 3.930 0.065 RESID 46 (I): C 176.424 176.424 176.384 0.040 RESID 46 (I): CA 60.343 60.343 60.135 0.208 RESID 46 (I): CB 40.096 40.096 35.832 4.264 RESID 46 (I): H 8.118 8.118 8.817 -0.699 RESID 47 (D): N 132.206 132.206 128.411 3.795 RESID 47 (D): HA 4.267 4.267 4.212 0.055 RESID 47 (D): C 176.121 176.121 176.296 -0.175 RESID 47 (D): CA 55.267 55.267 55.153 0.114 RESID 47 (D): CB 39.203 39.203 40.092 -0.889 RESID 47 (D): H 9.605 9.605 8.861 0.744 RESID 48 (G): N 104.275 104.275 104.699 -0.424 RESID 48 (G): C 173.219 173.219 173.881 -0.662 RESID 48 (G): CA 45.318 45.318 44.906 0.412 RESID 48 (G): H 8.332 8.332 7.915 0.417 RESID 49 (E): N 123.384 123.384 124.323 -0.939 RESID 49 (E): HA 4.691 4.691 4.345 0.346 RESID 49 (E): C 175.614 175.614 175.788 -0.174 RESID 49 (E): CA 54.719 54.719 55.442 -0.723 RESID 49 (E): CB 31.803 31.803 30.017 1.786 RESID 49 (E): H 7.684 7.684 7.899 -0.215 RESID 50 (T): N 127.153 127.153 123.679 3.474 RESID 50 (T): HA 4.727 4.727 4.774 -0.047 RESID 50 (T): C 173.530 173.530 174.202 -0.672 RESID 50 (T): CA 63.521 63.521 63.757 -0.236 RESID 50 (T): CB 68.478 68.478 69.047 -0.569 RESID 50 (T): H 8.951 8.951 8.413 0.538 RESID 51 (C): N 124.835 124.835 123.886 0.949 RESID 51 (C): HA 5.086 5.086 4.784 0.302 RESID 51 (C): C 170.937 170.937 172.860 -1.923 RESID 51 (C): CA 56.423 56.423 57.828 -1.405 RESID 51 (C): CB 31.549 31.549 31.901 -0.352 RESID 51 (C): H 9.424 9.424 8.766 0.658 RESID 52 (L): N 123.111 123.111 122.041 1.070 RESID 52 (L): HA 4.943 4.943 4.738 0.205 RESID 52 (L): C 175.044 175.044 175.886 -0.842 RESID 52 (L): CA 53.372 53.372 54.625 -1.253 RESID 52 (L): CB 44.304 44.304 43.416 0.888 RESID 52 (L): H 8.803 8.803 8.958 -0.155 RESID 53 (L): N 124.540 124.540 123.655 0.885 RESID 53 (L): HA 4.888 4.888 4.679 0.209 RESID 53 (L): C 174.358 174.358 174.943 -0.585 RESID 53 (L): CA 53.490 53.490 54.014 -0.524 RESID 53 (L): CB 42.195 42.195 43.045 -0.850 RESID 53 (L): H 9.054 9.054 9.244 -0.190 RESID 54 (D): N 126.666 126.666 126.247 0.419 RESID 54 (D): HA 5.225 5.225 5.297 -0.072 RESID 54 (D): C 174.846 174.846 175.331 -0.485 RESID 54 (D): CA 53.040 53.040 53.308 -0.268 RESID 54 (D): CB 42.622 42.622 41.668 0.954 RESID 54 (D): H 8.739 8.739 8.989 -0.250 RESID 55 (I): N 125.100 125.100 125.184 -0.084 RESID 55 (I): HA 4.690 4.690 4.276 0.414 RESID 55 (I): C 174.745 174.745 174.898 -0.153 RESID 55 (I): CA 60.331 60.331 58.845 1.486 RESID 55 (I): CB 39.682 39.682 36.960 2.722 RESID 55 (I): H 9.115 9.115 8.907 0.208 RESID 56 (L): N 131.208 131.208 130.006 1.202 RESID 56 (L): HA 4.667 4.667 4.531 0.136 RESID 56 (L): C 174.063 174.063 174.560 -0.497 RESID 56 (L): CA 53.795 53.795 54.111 -0.316 RESID 56 (L): CB 42.256 42.256 43.915 -1.659 RESID 56 (L): H 9.014 9.014 8.253 0.761 RESID 57 (D): N 128.415 128.415 125.179 3.236 RESID 57 (D): HA 4.783 4.783 4.789 -0.006 RESID 57 (D): C 176.341 176.341 175.507 0.834 RESID 57 (D): CA 52.988 52.988 52.193 0.795 RESID 57 (D): CB 41.837 41.837 41.328 0.509 RESID 57 (D): H 8.657 8.657 8.450 0.207 RESID 58 (T): N 114.950 114.950 114.851 0.099 RESID 58 (T): HA 4.425 4.425 4.413 0.012 RESID 58 (T): C 172.734 172.734 174.819 -2.085 RESID 58 (T): CA 61.488 61.488 60.340 1.148 RESID 58 (T): CB 71.398 71.398 69.928 1.470 RESID 58 (T): H 7.369 7.369 7.956 -0.587 RESID 59 (A): N 123.940 123.940 120.982 2.958 RESID 59 (A): HA 4.764 4.764 4.678 0.086 RESID 59 (A): C 179.480 179.480 177.318 2.162 RESID 59 (A): CA 51.422 51.422 51.328 0.094 RESID 59 (A): CB 20.796 20.796 21.517 -0.721 RESID 59 (A): H 8.329 8.329 8.169 0.160 RESID 60 (G): N 112.527 112.527 107.869 4.658 RESID 60 (G): C 174.938 174.938 174.015 0.923 RESID 60 (G): CA 46.057 46.057 44.793 1.264 RESID 60 (G): H 9.397 9.397 8.756 0.641 RESID 61 (Q): N 120.877 120.877 118.667 2.210 RESID 61 (Q): HA 4.422 4.422 4.566 -0.144 RESID 61 (Q): C 176.298 176.298 175.095 1.203 RESID 61 (Q): CA 56.355 56.355 54.754 1.601 RESID 61 (Q): CB 29.438 29.438 31.317 -1.879 RESID 61 (Q): H 8.237 8.237 7.657 0.580 RESID 62 (E): N 123.751 123.751 116.962 6.789 RESID 62 (E): HA 4.208 4.208 4.071 0.137 RESID 62 (E): C 177.032 177.032 174.947 2.085 RESID 62 (E): CA 57.801 57.801 56.902 0.899 RESID 62 (E): CB 29.834 29.834 28.919 0.915 RESID 62 (E): H 8.738 8.738 8.739 -0.001 RESID 63 (E): N 121.861 121.861 115.690 6.171 RESID 63 (E): HA 4.228 4.228 4.034 0.194 RESID 63 (E): C 176.145 176.145 174.676 1.469 RESID 63 (E): CA 57.026 57.026 56.938 0.089 RESID 63 (E): CB 30.231 30.231 28.401 1.830 RESID 63 (E): H 8.607 8.607 8.423 0.184 RESID 64 (Y): N 121.801 121.801 121.850 -0.049 RESID 64 (Y): HA 4.587 4.587 4.672 -0.085 RESID 64 (Y): C 175.965 175.965 174.879 1.086 RESID 64 (Y): CA 58.160 58.160 57.774 0.386 RESID 64 (Y): CB 38.288 38.288 40.258 -1.970 RESID 64 (Y): H 8.225 8.225 8.443 -0.218 RESID 65 (S): N 120.137 120.137 120.737 -0.600 RESID 65 (S): HA 4.269 4.269 4.503 -0.234 RESID 65 (S): C 174.912 174.912 175.507 -0.595 RESID 65 (S): CA 58.755 58.755 58.564 0.191 RESID 65 (S): CB 63.755 63.755 64.301 -0.546 RESID 65 (S): H 7.884 7.884 8.814 -0.930 RESID 66 (A): N 127.848 127.848 126.805 1.043 RESID 66 (A): HA 4.193 4.193 4.054 0.139 RESID 66 (A): C 179.820 179.820 179.578 0.242 RESID 66 (A): CA 54.595 54.595 54.953 -0.358 RESID 66 (A): CB 18.264 18.264 18.170 0.094 RESID 66 (A): H 8.706 8.706 8.624 0.082 RESID 67 (M): N 118.448 118.448 116.439 2.009 RESID 67 (M): HA 4.271 4.271 3.950 0.321 RESID 67 (M): C 177.098 177.098 177.646 -0.548 RESID 67 (M): CA 56.915 56.915 58.376 -1.461 RESID 67 (M): CB 32.031 32.031 32.151 -0.120 RESID 67 (M): H 8.007 8.007 8.206 -0.199 RESID 68 (R): N 121.351 121.351 120.066 1.285 RESID 68 (R): HA 3.793 3.793 4.047 -0.254 RESID 68 (R): C 177.730 177.730 178.607 -0.877 RESID 68 (R): CA 59.093 59.093 59.646 -0.553 RESID 68 (R): CB 30.118 30.118 29.851 0.267 RESID 68 (R): H 7.761 7.761 8.258 -0.497 RESID 69 (D): N 119.938 119.938 118.476 1.462 RESID 69 (D): HA 4.286 4.286 4.459 -0.173 RESID 69 (D): C 177.998 177.998 178.051 -0.053 RESID 69 (D): CA 57.555 57.555 57.136 0.419 RESID 69 (D): CB 40.401 40.401 40.218 0.183 RESID 69 (D): H 8.077 8.077 8.255 -0.178 RESID 70 (Q): N 119.151 119.151 120.277 -1.126 RESID 70 (Q): HA 4.050 4.050 3.959 0.091 RESID 70 (Q): C 178.837 178.837 178.515 0.322 RESID 70 (Q): CA 58.920 58.920 59.040 -0.120 RESID 70 (Q): CB 28.063 28.063 28.349 -0.286 RESID 70 (Q): H 7.789 7.789 7.299 0.490 RESID 71 (Y): N 119.847 119.847 117.666 2.181 RESID 71 (Y): HA 4.548 4.548 4.434 0.114 RESID 71 (Y): C 178.680 178.680 178.684 -0.004 RESID 71 (Y): CA 58.785 58.785 59.549 -0.764 RESID 71 (Y): CB 36.986 36.986 37.896 -0.910 RESID 71 (Y): H 8.131 8.131 7.353 0.778 RESID 72 (M): N 119.987 119.987 119.345 0.642 RESID 72 (M): HA 4.402 4.402 4.481 -0.079 RESID 72 (M): C 177.008 177.008 178.702 -1.694 RESID 72 (M): CA 59.028 59.028 59.807 -0.779 RESID 72 (M): CB 32.709 32.709 32.285 0.424 RESID 72 (M): H 8.380 8.380 7.600 0.780 RESID 73 (R): N 117.792 117.792 116.386 1.406 RESID 73 (R): HA 3.914 3.914 4.149 -0.235 RESID 73 (R): C 178.169 178.169 178.110 0.059 RESID 73 (R): CA 59.493 59.493 59.263 0.230 RESID 73 (R): CB 30.100 30.100 30.271 -0.171 RESID 73 (R): H 7.992 7.992 7.852 0.140 RESID 74 (T): N 110.012 110.012 107.553 2.459 RESID 74 (T): HA 4.242 4.242 4.509 -0.267 RESID 74 (T): C 175.640 175.640 174.041 1.599 RESID 74 (T): CA 62.863 62.863 61.034 1.829 RESID 74 (T): CB 69.808 69.808 69.042 0.766 RESID 74 (T): H 7.718 7.718 7.478 0.240 RESID 75 (G): N 109.297 109.297 109.960 -0.663 RESID 75 (G): C 172.419 172.419 173.712 -1.293 RESID 75 (G): CA 46.504 46.504 44.068 2.436 RESID 75 (G): H 7.852 7.852 7.984 -0.133 RESID 76 (E): N 122.399 122.399 124.041 -1.642 RESID 76 (E): HA 4.523 4.523 4.074 0.449 RESID 76 (E): C 176.409 176.409 176.242 0.167 RESID 76 (E): CA 56.469 56.469 58.869 -2.400 RESID 76 (E): CB 32.049 32.049 30.266 1.783 RESID 76 (E): H 8.879 8.879 8.124 0.755 RESID 77 (G): N 102.282 102.282 102.991 -0.709 RESID 77 (G): C 170.803 170.803 171.928 -1.125 RESID 77 (G): CA 45.453 45.453 44.588 0.865 RESID 77 (G): H 7.192 7.192 7.175 0.017 RESID 78 (F): N 122.648 122.648 116.609 6.039 RESID 78 (F): HA 5.448 5.448 5.368 0.080 RESID 78 (F): C 173.734 173.734 173.879 -0.145 RESID 78 (F): CA 57.065 57.065 57.427 -0.362 RESID 78 (F): CB 42.997 42.997 44.069 -1.072 RESID 78 (F): H 8.224 8.224 8.140 0.084 RESID 79 (L): N 127.298 127.298 122.884 4.414 RESID 79 (L): HA 4.690 4.690 5.257 -0.567 RESID 79 (L): C 174.690 174.690 175.085 -0.395 RESID 79 (L): CA 53.981 53.981 53.971 0.010 RESID 79 (L): CB 43.058 43.058 46.158 -3.100 RESID 79 (L): H 9.189 9.189 8.770 0.419 RESID 80 (C): N 125.581 125.581 127.024 -1.443 RESID 80 (C): HA 4.689 4.689 4.684 0.005 RESID 80 (C): C 172.664 172.664 173.552 -0.888 RESID 80 (C): CA 57.767 57.767 58.824 -1.057 RESID 80 (C): CB 27.397 27.397 27.864 -0.467 RESID 80 (C): H 8.720 8.720 9.289 -0.569 RESID 81 (V): N 127.252 127.252 127.107 0.145 RESID 81 (V): HA 4.983 4.983 4.629 0.354 RESID 81 (V): C 175.119 175.119 174.840 0.279 RESID 81 (V): CA 61.275 61.275 61.877 -0.601 RESID 81 (V): CB 33.407 33.407 32.437 0.970 RESID 81 (V): H 9.028 9.028 8.644 0.384 RESID 82 (F): N 125.157 125.157 125.902 -0.745 RESID 82 (F): HA 4.992 4.992 5.163 -0.171 RESID 82 (F): C 171.162 171.162 172.903 -1.741 RESID 82 (F): CA 55.349 55.349 55.441 -0.092 RESID 82 (F): CB 40.430 40.430 42.432 -2.002 RESID 82 (F): H 9.306 9.306 8.610 0.696 RESID 83 (A): N 122.321 122.321 124.937 -2.616 RESID 83 (A): HA 5.082 5.082 4.542 0.540 RESID 83 (A): C 179.267 179.267 178.577 0.690 RESID 83 (A): CA 49.635 49.635 49.803 -0.168 RESID 83 (A): CB 21.739 21.739 19.587 2.152 RESID 83 (A): H 8.692 8.692 8.260 0.432 RESID 84 (I): N 114.459 114.459 120.955 -6.496 RESID 84 (I): HA 4.054 4.054 3.454 0.600 RESID 84 (I): C 174.164 174.164 176.765 -2.601 RESID 84 (I): CA 63.169 63.169 64.190 -1.021 RESID 84 (I): CB 38.174 38.174 37.602 0.572 RESID 84 (I): H 8.461 8.461 7.563 0.898 RESID 85 (N): N 118.240 118.240 117.011 1.229 RESID 85 (N): HA 5.049 5.049 4.683 0.366 RESID 85 (N): C 174.583 174.583 174.410 0.173 RESID 85 (N): CA 52.161 52.161 53.389 -1.228 RESID 85 (N): CB 38.132 38.132 38.782 -0.651 RESID 85 (N): H 7.906 7.906 8.447 -0.541 RESID 86 (N): N 120.345 120.345 118.584 1.761 RESID 86 (N): HA 5.080 5.080 5.014 0.066 RESID 86 (N): C 175.090 175.090 175.277 -0.187 RESID 86 (N): CA 52.041 52.041 52.198 -0.157 RESID 86 (N): CB 39.203 39.203 39.673 -0.470 RESID 86 (N): H 7.931 7.931 7.900 0.031 RESID 87 (T): N 125.665 125.665 120.662 5.003 RESID 87 (T): HA 3.772 3.772 4.163 -0.391 RESID 87 (T): C 176.012 176.012 175.810 0.202 RESID 87 (T): CA 66.753 66.753 66.430 0.323 RESID 87 (T): CB 68.400 68.400 69.144 -0.744 RESID 87 (T): H 9.272 9.272 8.889 0.383 RESID 88 (K): N 125.404 125.404 121.543 3.861 RESID 88 (K): HA 4.186 4.186 4.039 0.147 RESID 88 (K): C 178.027 178.027 178.200 -0.173 RESID 88 (K): CA 59.359 59.359 59.895 -0.536 RESID 88 (K): CB 31.292 31.292 32.215 -0.923 RESID 88 (K): H 8.456 8.456 7.923 0.533 RESID 89 (S): N 115.491 115.491 115.667 -0.176 RESID 89 (S): HA 4.188 4.188 4.581 -0.393 RESID 89 (S): C 175.751 175.751 176.780 -1.029 RESID 89 (S): CA 61.751 61.751 61.808 -0.057 RESID 89 (S): CB 63.530 63.530 62.966 0.564 RESID 89 (S): H 7.970 7.970 7.719 0.251 RESID 90 (F): N 125.899 125.899 123.286 2.613 RESID 90 (F): HA 4.037 4.037 4.033 0.004 RESID 90 (F): C 177.267 177.267 176.931 0.336 RESID 90 (F): CA 59.688 59.688 60.542 -0.854 RESID 90 (F): CB 40.175 40.175 38.883 1.292 RESID 90 (F): H 7.419 7.419 7.904 -0.485 RESID 91 (E): N 122.834 122.834 117.434 5.400 RESID 91 (E): HA 3.787 3.787 3.625 0.162 RESID 91 (E): C 179.628 179.628 178.543 1.085 RESID 91 (E): CA 59.004 59.004 59.342 -0.338 RESID 91 (E): CB 29.261 29.261 29.211 0.050 RESID 91 (E): H 8.449 8.449 7.778 0.671 RESID 92 (D): N 118.617 118.617 119.132 -0.515 RESID 92 (D): HA 4.553 4.553 4.366 0.187 RESID 92 (D): C 177.582 177.582 178.365 -0.783 RESID 92 (D): CA 56.171 56.171 56.728 -0.557 RESID 92 (D): CB 41.184 41.184 40.183 1.001 RESID 92 (D): H 8.492 8.492 7.841 0.651 RESID 93 (I): N 121.939 121.939 118.458 3.481 RESID 93 (I): HA 3.954 3.954 4.054 -0.100 RESID 93 (I): C 177.442 177.442 177.791 -0.349 RESID 93 (I): CA 62.370 62.370 62.736 -0.366 RESID 93 (I): CB 34.570 34.570 36.602 -2.032 RESID 93 (I): H 7.583 7.583 7.648 -0.065 RESID 94 (H): N 118.387 118.387 119.641 -1.254 RESID 94 (H): HA 4.273 4.273 4.527 -0.254 RESID 94 (H): C 177.345 177.345 177.161 0.184 RESID 94 (H): CA 60.090 60.090 59.901 0.189 RESID 94 (H): CB 30.512 30.512 30.313 0.199 RESID 94 (H): H 7.799 7.799 7.400 0.399 RESID 95 (Q): N 117.673 117.673 118.374 -0.701 RESID 95 (Q): HA 3.941 3.941 4.291 -0.350 RESID 95 (Q): C 179.155 179.155 178.280 0.875 RESID 95 (Q): CA 58.371 58.371 57.927 0.444 RESID 95 (Q): CB 27.807 27.807 27.995 -0.188 RESID 95 (Q): H 7.468 7.468 7.661 -0.193 RESID 96 (Y): N 120.407 120.407 120.782 -0.375 RESID 96 (Y): HA 4.064 4.064 4.120 -0.056 RESID 96 (Y): C 177.660 177.660 178.550 -0.890 RESID 96 (Y): CA 62.847 62.847 60.306 2.541 RESID 96 (Y): CB 37.795 37.795 38.132 -0.337 RESID 96 (Y): H 7.600 7.600 8.516 -0.916 RESID 97 (R): N 119.974 119.974 119.632 0.342 RESID 97 (R): HA 3.616 3.616 3.701 -0.085 RESID 97 (R): C 177.618 177.618 177.964 -0.346 RESID 97 (R): CA 59.938 59.938 59.479 0.459 RESID 97 (R): CB 28.599 28.599 29.510 -0.911 RESID 97 (R): H 8.395 8.395 7.765 0.630 RESID 98 (E): N 118.351 118.351 118.237 0.114 RESID 98 (E): HA 3.781 3.781 3.783 -0.002 RESID 98 (E): C 178.982 178.982 178.571 0.411 RESID 98 (E): CA 58.900 58.900 59.031 -0.131 RESID 98 (E): CB 29.435 29.435 28.938 0.497 RESID 98 (E): H 7.970 7.970 7.540 0.430 RESID 99 (Q): N 121.350 121.350 117.908 3.442 RESID 99 (Q): HA 3.946 3.946 4.035 -0.089 RESID 99 (Q): C 177.701 177.701 178.287 -0.586 RESID 99 (Q): CA 59.037 59.037 58.435 0.602 RESID 99 (Q): CB 27.938 27.938 28.513 -0.575 RESID 99 (Q): H 7.907 7.907 7.615 0.292 RESID 100 (I): N 121.310 121.310 120.362 0.948 RESID 100 (I): HA 3.177 3.177 3.487 -0.310 RESID 100 (I): C 177.199 177.199 178.026 -0.827 RESID 100 (I): CA 65.682 65.682 64.629 1.053 RESID 100 (I): CB 37.874 37.874 37.340 0.534 RESID 100 (I): H 7.920 7.920 7.386 0.534 RESID 101 (K): N 118.584 118.584 118.783 -0.199 RESID 101 (K): HA 3.951 3.951 4.200 -0.249 RESID 101 (K): C 179.476 179.476 179.281 0.195 RESID 101 (K): CA 59.571 59.571 58.032 1.538 RESID 101 (K): CB 32.227 32.227 31.265 0.962 RESID 101 (K): H 7.782 7.782 7.459 0.323 RESID 102 (R): N 119.152 119.152 119.079 0.073 RESID 102 (R): HA 4.082 4.082 4.039 0.043 RESID 102 (R): C 179.582 179.582 178.287 1.295 RESID 102 (R): CA 58.946 58.946 58.864 0.082 RESID 102 (R): CB 30.097 30.097 30.306 -0.209 RESID 102 (R): H 7.777 7.777 7.185 0.592 RESID 103 (V): N 119.544 119.544 119.747 -0.203 RESID 103 (V): HA 3.837 3.837 3.705 0.132 RESID 103 (V): C 177.919 177.919 177.846 0.073 RESID 103 (V): CA 65.393 65.393 65.479 -0.086 RESID 103 (V): CB 31.599 31.599 31.381 0.218 RESID 103 (V): H 8.282 8.282 7.786 0.496 RESID 104 (K): N 117.592 117.592 117.445 0.147 RESID 104 (K): HA 4.269 4.269 4.138 0.131 RESID 104 (K): C 175.878 175.878 176.772 -0.894 RESID 104 (K): CA 54.797 54.797 56.876 -2.079 RESID 104 (K): CB 30.687 30.687 32.130 -1.443 RESID 104 (K): H 8.117 8.117 8.027 0.090 RESID 105 (D): N 122.118 122.118 116.844 5.274 RESID 105 (D): HA 4.306 4.306 4.358 -0.052 RESID 105 (D): C 174.496 174.496 175.079 -0.583 RESID 105 (D): CA 54.442 54.442 55.390 -0.948 RESID 105 (D): CB 39.792 39.792 39.288 0.504 RESID 105 (D): H 7.958 7.958 7.847 0.111 RESID 106 (S): N 110.372 110.372 111.854 -1.482 RESID 106 (S): HA 4.565 4.565 4.534 0.031 RESID 106 (S): C 172.985 172.985 173.792 -0.807 RESID 106 (S): CA 56.779 56.779 57.781 -1.002 RESID 106 (S): CB 65.259 65.259 64.981 0.278 RESID 106 (S): H 7.539 7.539 7.461 0.078 RESID 107 (D): N 123.301 123.301 123.636 -0.335 RESID 107 (D): HA 4.665 4.665 4.413 0.252 RESID 107 (D): C 176.066 176.066 175.322 0.744 RESID 107 (D): CA 54.267 54.267 55.943 -1.675 RESID 107 (D): CB 41.837 41.837 41.286 0.551 RESID 107 (D): H 8.385 8.385 8.709 -0.324 RESID 108 (D): N 122.347 122.347 119.314 3.033 RESID 108 (D): HA 4.882 4.882 4.602 0.280 RESID 108 (D): C 174.386 174.386 174.903 -0.517 RESID 108 (D): CA 53.143 53.143 54.493 -1.350 RESID 108 (D): CB 41.323 41.323 40.220 1.103 RESID 108 (D): H 8.404 8.404 8.330 0.074 RESID 109 (V): N 123.609 123.609 124.753 -1.144 RESID 109 (V): HA 4.337 4.337 4.279 0.058 RESID 109 (V): CA 58.984 58.984 58.604 0.380 RESID 109 (V): CB 34.932 34.932 35.622 -0.690 RESID 109 (V): H 7.649 7.649 7.618 0.031 RESID 110 (P): HA 4.430 4.430 4.565 -0.135 RESID 110 (P): C 175.942 175.942 175.395 0.547 RESID 110 (P): CA 63.872 63.872 63.257 0.615 RESID 110 (P): CB 32.120 32.120 30.580 1.540 RESID 111 (M): N 124.020 124.020 119.818 4.202 RESID 111 (M): HA 5.777 5.777 5.411 0.366 RESID 111 (M): C 173.737 173.737 173.745 -0.008 RESID 111 (M): CA 55.094 55.094 53.938 1.156 RESID 111 (M): CB 37.889 37.889 37.038 0.851 RESID 111 (M): H 8.274 8.274 7.800 0.474 RESID 112 (V): N 118.747 118.747 116.101 2.646 RESID 112 (V): HA 4.341 4.341 4.474 -0.133 RESID 112 (V): C 173.171 173.171 173.743 -0.572 RESID 112 (V): CA 60.943 60.943 61.118 -0.175 RESID 112 (V): CB 37.030 37.030 36.024 1.006 RESID 112 (V): H 8.119 8.119 8.747 -0.628 RESID 113 (L): N 129.931 129.931 127.925 2.006 RESID 113 (L): HA 5.157 5.157 5.206 -0.049 RESID 113 (L): C 173.496 173.496 174.956 -1.460 RESID 113 (L): CA 53.828 53.828 53.354 0.474 RESID 113 (L): CB 43.876 43.876 43.552 0.324 RESID 113 (L): H 8.918 8.918 8.256 0.662 RESID 114 (V): N 129.371 129.371 127.837 1.534 RESID 114 (V): HA 5.117 5.117 4.982 0.135 RESID 114 (V): C 173.667 173.667 175.808 -2.141 RESID 114 (V): CA 60.124 60.124 60.617 -0.493 RESID 114 (V): CB 35.225 35.225 33.466 1.759 RESID 114 (V): H 9.173 9.173 8.999 0.174 RESID 115 (G): N 115.789 115.789 112.877 2.912 RESID 115 (G): C 171.603 171.603 173.783 -2.180 RESID 115 (G): CA 45.256 45.256 43.886 1.369 RESID 115 (G): H 8.046 8.046 8.994 -0.948 RESID 116 (N): N 122.349 122.349 123.186 -0.837 RESID 116 (N): HA 5.620 5.620 4.616 1.004 RESID 116 (N): C 174.732 174.732 175.428 -0.696 RESID 116 (N): CA 51.492 51.492 52.864 -1.371 RESID 116 (N): CB 41.323 41.323 39.839 1.484 RESID 116 (N): H 8.756 8.756 7.750 1.006 RESID 117 (K): N 113.297 113.297 114.819 -1.522 RESID 117 (K): HA 4.280 4.280 3.919 0.361 RESID 117 (K): C 177.324 177.324 175.130 2.194 RESID 117 (K): CA 57.273 57.273 57.231 0.042 RESID 117 (K): CB 29.775 29.775 29.750 0.024 RESID 117 (K): H 7.342 7.342 8.730 -1.388 RESID 118 (C): N 115.340 115.340 117.328 -1.988 RESID 118 (C): HA 4.292 4.292 4.306 -0.014 RESID 118 (C): C 173.325 173.325 175.145 -1.820 RESID 118 (C): CA 60.698 60.698 58.869 1.829 RESID 118 (C): CB 26.387 26.387 27.301 -0.914 RESID 118 (C): H 8.763 8.763 8.027 0.736 RESID 119 (D): N 118.603 118.603 118.796 -0.193 RESID 119 (D): HA 4.476 4.476 4.598 -0.122 RESID 119 (D): C 175.464 175.464 175.691 -0.227 RESID 119 (D): CA 53.951 53.951 54.643 -0.692 RESID 119 (D): CB 41.323 41.323 41.117 0.206 RESID 119 (D): H 8.613 8.613 8.242 0.371 RESID 120 (L): N 122.098 122.098 120.624 1.474 RESID 120 (L): HA 4.241 4.241 4.193 0.048 RESID 120 (L): C 176.420 176.420 177.357 -0.937 RESID 120 (L): CA 54.723 54.723 56.118 -1.395 RESID 120 (L): CB 41.837 41.837 41.966 -0.129 RESID 120 (L): H 7.802 7.802 7.630 0.172 RESID 121 (A): N 123.959 123.959 127.392 -3.433 RESID 121 (A): HA 4.214 4.214 4.298 -0.084 RESID 121 (A): C 178.717 178.717 176.586 2.131 RESID 121 (A): CA 53.179 53.179 52.901 0.278 RESID 121 (A): CB 18.871 18.871 18.442 0.429 RESID 121 (A): H 8.160 8.160 8.710 -0.550 RESID 122 (A): N 123.078 123.078 121.506 1.572 RESID 122 (A): HA 4.524 4.524 4.474 0.050 RESID 122 (A): C 175.272 175.272 176.598 -1.326 RESID 122 (A): CA 51.259 51.259 51.031 0.229 RESID 122 (A): CB 17.623 17.623 19.251 -1.628 RESID 122 (A): H 7.698 7.698 7.766 -0.068 RESID 123 (R): N 121.454 121.454 120.400 1.054 RESID 123 (R): HA 4.093 4.093 4.125 -0.032 RESID 123 (R): C 176.271 176.271 175.941 0.330 RESID 123 (R): CA 55.596 55.596 56.957 -1.361 RESID 123 (R): CB 32.696 32.696 29.443 3.253 RESID 123 (R): H 7.992 7.992 8.086 -0.094 RESID 124 (T): N 115.617 115.617 114.267 1.350 RESID 124 (T): HA 4.564 4.564 4.330 0.234 RESID 124 (T): C 174.119 174.119 175.298 -1.179 RESID 124 (T): CA 61.746 61.746 63.290 -1.544 RESID 124 (T): CB 69.094 69.094 70.661 -1.567 RESID 124 (T): H 9.145 9.145 8.593 0.552 RESID 125 (V): N 125.688 125.688 124.918 0.770 RESID 125 (V): HA 4.015 4.015 4.201 -0.186 RESID 125 (V): C 175.658 175.658 174.710 0.948 RESID 125 (V): CA 61.373 61.373 61.040 0.333 RESID 125 (V): CB 33.147 33.147 31.540 1.607 RESID 125 (V): H 7.618 7.618 8.085 -0.467 RESID 126 (E): N 128.319 128.319 126.313 2.006 RESID 126 (E): HA 4.228 4.228 4.224 0.004 RESID 126 (E): C 177.986 177.986 177.266 0.720 RESID 126 (E): CA 56.323 56.323 56.443 -0.120 RESID 126 (E): CB 30.158 30.158 30.310 -0.152 RESID 126 (E): H 8.727 8.727 8.175 0.552 RESID 127 (S): N 122.970 122.970 116.930 6.040 RESID 127 (S): HA 4.074 4.074 4.219 -0.145 RESID 127 (S): C 176.633 176.633 176.183 0.450 RESID 127 (S): CA 62.598 62.598 60.976 1.622 RESID 127 (S): CB 62.511 62.511 63.251 -0.740 RESID 127 (S): H 9.421 9.421 8.932 0.489 RESID 128 (R): N 119.141 119.141 121.581 -2.440 RESID 128 (R): HA 4.028 4.028 4.094 -0.066 RESID 128 (R): C 177.739 177.739 178.871 -1.132 RESID 128 (R): CA 58.785 58.785 58.693 0.092 RESID 128 (R): CB 29.752 29.752 28.931 0.821 RESID 128 (R): H 8.675 8.675 8.569 0.106 RESID 129 (Q): N 118.050 118.050 118.470 -0.420 RESID 129 (Q): HA 4.091 4.091 4.048 0.043 RESID 129 (Q): C 179.009 179.009 177.922 1.087 RESID 129 (Q): CA 58.389 58.389 58.554 -0.165 RESID 129 (Q): CB 28.916 28.916 28.234 0.682 RESID 129 (Q): H 6.796 6.796 7.638 -0.842 RESID 130 (A): N 124.769 124.769 121.865 2.904 RESID 130 (A): HA 3.933 3.933 3.566 0.367 RESID 130 (A): C 178.155 178.155 179.369 -1.214 RESID 130 (A): CA 54.760 54.760 54.466 0.294 RESID 130 (A): CB 18.546 18.546 17.604 0.942 RESID 130 (A): H 7.017 7.017 7.626 -0.609 RESID 131 (Q): N 119.215 119.215 118.099 1.116 RESID 131 (Q): HA 3.720 3.720 3.694 0.026 RESID 131 (Q): C 179.387 179.387 178.059 1.328 RESID 131 (Q): CA 58.815 58.815 59.676 -0.862 RESID 131 (Q): CB 28.503 28.503 28.492 0.011 RESID 131 (Q): H 8.602 8.602 7.974 0.628 RESID 132 (D): N 121.298 121.298 120.632 0.666 RESID 132 (D): HA 4.371 4.371 4.289 0.082 RESID 132 (D): C 178.855 178.855 178.518 0.337 RESID 132 (D): CA 57.425 57.425 57.463 -0.038 RESID 132 (D): CB 40.860 40.860 40.735 0.125 RESID 132 (D): H 8.203 8.203 7.636 0.567 RESID 133 (L): N 124.786 124.786 120.184 4.602 RESID 133 (L): HA 3.888 3.888 3.858 0.030 RESID 133 (L): C 178.953 178.953 178.358 0.595 RESID 133 (L): CA 57.827 57.827 57.893 -0.066 RESID 133 (L): CB 41.837 41.837 41.374 0.463 RESID 133 (L): H 7.485 7.485 7.353 0.132 RESID 134 (A): N 123.038 123.038 120.970 2.068 RESID 134 (A): HA 3.783 3.783 3.981 -0.198 RESID 134 (A): C 179.902 179.902 179.155 0.747 RESID 134 (A): CA 55.832 55.832 54.975 0.857 RESID 134 (A): CB 18.120 18.120 18.486 -0.366 RESID 134 (A): H 8.426 8.426 7.802 0.624 RESID 135 (R): N 119.537 119.537 118.331 1.206 RESID 135 (R): HA 4.194 4.194 4.023 0.171 RESID 135 (R): C 180.037 180.037 178.701 1.336 RESID 135 (R): CA 59.331 59.331 58.932 0.399 RESID 135 (R): CB 29.864 29.864 30.091 -0.227 RESID 135 (R): H 8.459 8.459 8.579 -0.120 RESID 136 (S): N 118.958 118.958 113.436 5.522 RESID 136 (S): HA 4.277 4.277 4.216 0.061 RESID 136 (S): C 176.127 176.127 175.473 0.654 RESID 136 (S): CA 61.509 61.509 60.395 1.114 RESID 136 (S): CB 62.529 62.529 63.239 -0.710 RESID 136 (S): H 7.944 7.944 7.546 0.398 RESID 137 (Y): N 121.309 121.309 118.453 2.856 RESID 137 (Y): HA 4.907 4.907 4.415 0.492 RESID 137 (Y): C 176.279 176.279 176.506 -0.227 RESID 137 (Y): CA 54.737 54.737 57.014 -2.277 RESID 137 (Y): CB 38.830 38.830 38.755 0.075 RESID 137 (Y): H 7.623 7.623 7.154 0.469 RESID 138 (G): N 112.193 112.193 107.000 5.193 RESID 138 (G): C 175.077 175.077 174.324 0.753 RESID 138 (G): CA 46.439 46.439 45.223 1.216 RESID 138 (G): H 8.328 8.328 7.610 0.718 RESID 139 (I): N 114.227 114.227 116.835 -2.608 RESID 139 (I): HA 5.241 5.241 4.761 0.480 RESID 139 (I): CA 58.420 58.420 57.958 0.462 RESID 139 (I): CB 38.543 38.543 38.918 -0.375 RESID 139 (I): H 8.059 8.059 7.517 0.542 RESID 140 (P): HA 4.627 4.627 4.473 0.154 RESID 140 (P): C 174.570 174.570 175.246 -0.676 RESID 140 (P): CA 62.362 62.362 62.552 -0.190 RESID 140 (P): CB 33.057 33.057 32.486 0.571 RESID 141 (Y): N 121.135 121.135 121.386 -0.251 RESID 141 (Y): HA 5.997 5.997 5.431 0.566 RESID 141 (Y): C 174.492 174.492 174.589 -0.097 RESID 141 (Y): CA 54.912 54.912 56.444 -1.532 RESID 141 (Y): CB 40.972 40.972 40.761 0.211 RESID 141 (Y): H 8.252 8.252 8.336 -0.084 RESID 142 (I): N 131.362 131.362 127.342 4.020 RESID 142 (I): HA 3.948 3.948 4.234 -0.286 RESID 142 (I): C 172.977 172.977 174.093 -1.116 RESID 142 (I): CA 59.383 59.383 59.700 -0.317 RESID 142 (I): CB 42.260 42.260 41.992 0.268 RESID 142 (I): H 8.495 8.495 8.252 0.243 RESID 143 (E): N 125.874 125.874 124.545 1.329 RESID 143 (E): HA 4.788 4.788 4.679 0.109 RESID 143 (E): C 176.128 176.128 175.415 0.713 RESID 143 (E): CA 55.647 55.647 55.285 0.362 RESID 143 (E): CB 29.727 29.727 31.337 -1.610 RESID 143 (E): H 7.827 7.827 8.533 -0.706 RESID 144 (T): N 113.629 113.629 114.108 -0.479 RESID 144 (T): HA 5.081 5.081 5.306 -0.225 RESID 144 (T): C 176.136 176.136 173.251 2.885 RESID 144 (T): CA 59.464 59.464 59.547 -0.083 RESID 144 (T): CB 73.639 73.639 71.560 2.079 RESID 144 (T): H 8.800 8.800 8.217 0.583 RESID 145 (S): N 113.706 113.706 114.231 -0.525 RESID 145 (S): HA 4.883 4.883 5.126 -0.243 RESID 145 (S): C 175.707 175.707 173.628 2.079 RESID 145 (S): CA 57.438 57.438 56.974 0.465 RESID 145 (S): CB 64.470 64.470 65.819 -1.349 RESID 145 (S): H 8.807 8.807 8.118 0.689 RESID 146 (A): N 133.500 133.500 127.567 5.933 RESID 146 (A): HA 3.890 3.890 4.113 -0.223 RESID 146 (A): C 175.632 175.632 178.245 -2.613 RESID 146 (A): CA 54.416 54.416 54.844 -0.428 RESID 146 (A): CB 18.605 18.605 19.061 -0.457 RESID 146 (A): H 9.134 9.134 8.688 0.446 RESID 147 (K): N 117.223 117.223 118.007 -0.784 RESID 147 (K): HA 2.616 2.616 3.674 -1.058 RESID 147 (K): C 177.045 177.045 177.302 -0.257 RESID 147 (K): CA 58.119 58.119 58.710 -0.591 RESID 147 (K): CB 33.956 33.956 32.047 1.909 RESID 147 (K): H 7.042 7.042 8.349 -1.307 RESID 148 (T): N 107.404 107.404 108.900 -1.496 RESID 148 (T): HA 4.157 4.157 4.292 -0.135 RESID 148 (T): C 175.979 175.979 174.471 1.508 RESID 148 (T): CA 61.489 61.489 61.235 0.254 RESID 148 (T): CB 69.911 69.911 69.310 0.601 RESID 148 (T): H 7.721 7.721 7.807 -0.086 RESID 149 (R): N 119.268 119.268 120.897 -1.629 RESID 149 (R): HA 3.476 3.476 4.001 -0.525 RESID 149 (R): C 175.481 175.481 174.235 1.246 RESID 149 (R): CA 59.653 59.653 56.838 2.815 RESID 149 (R): CB 30.445 30.445 27.975 2.470 RESID 149 (R): H 7.814 7.814 7.891 -0.077 RESID 150 (Q): N 125.391 125.391 124.023 1.368 RESID 150 (Q): HA 4.065 4.065 4.539 -0.474 RESID 150 (Q): C 177.007 177.007 175.675 1.332 RESID 150 (Q): CA 57.433 57.433 54.707 2.726 RESID 150 (Q): CB 28.472 28.472 30.664 -2.192 RESID 150 (Q): H 7.833 7.833 7.629 0.204 RESID 151 (G): N 116.380 116.380 114.201 2.179 RESID 151 (G): C 173.581 173.581 174.936 -1.355 RESID 151 (G): CA 46.945 46.945 46.414 0.530 RESID 151 (G): H 8.936 8.936 9.126 -0.190 RESID 152 (V): N 121.822 121.822 119.580 2.242 RESID 152 (V): HA 3.221 3.221 3.563 -0.342 RESID 152 (V): C 177.006 177.006 177.751 -0.745 RESID 152 (V): CA 68.314 68.314 66.365 1.950 RESID 152 (V): CB 31.473 31.473 31.517 -0.044 RESID 152 (V): H 7.099 7.099 8.179 -1.080 RESID 153 (E): N 118.087 118.087 118.417 -0.330 RESID 153 (E): HA 3.305 3.305 3.877 -0.572 RESID 153 (E): C 177.163 177.163 178.394 -1.231 RESID 153 (E): CA 60.407 60.407 59.428 0.979 RESID 153 (E): CB 28.787 28.787 28.861 -0.074 RESID 153 (E): H 8.271 8.271 8.781 -0.510 RESID 154 (D): N 117.624 117.624 120.034 -2.410 RESID 154 (D): HA 4.205 4.205 4.591 -0.386 RESID 154 (D): C 179.366 179.366 177.916 1.450 RESID 154 (D): CA 57.288 57.288 57.154 0.134 RESID 154 (D): CB 40.040 40.040 40.435 -0.395 RESID 154 (D): H 8.145 8.145 8.174 -0.029 RESID 155 (A): N 125.270 125.270 121.832 3.438 RESID 155 (A): HA 3.749 3.749 4.015 -0.266 RESID 155 (A): C 177.684 177.684 179.751 -2.067 RESID 155 (A): CA 56.295 56.295 54.751 1.544 RESID 155 (A): CB 17.397 17.397 18.341 -0.944 RESID 155 (A): H 8.603 8.603 7.340 1.263 RESID 156 (F): N 113.772 113.772 117.950 -4.178 RESID 156 (F): HA 3.912 3.912 4.025 -0.113 RESID 156 (F): C 177.975 177.975 177.877 0.098 RESID 156 (F): CA 62.851 62.851 62.160 0.691 RESID 156 (F): CB 39.472 39.472 38.537 0.935 RESID 156 (F): H 7.236 7.236 7.408 -0.172 RESID 157 (Y): N 120.499 120.499 117.003 3.496 RESID 157 (Y): HA 4.355 4.355 4.161 0.194 RESID 157 (Y): C 179.097 179.097 178.319 0.778 RESID 157 (Y): CA 58.309 58.309 60.367 -2.058 RESID 157 (Y): CB 35.012 35.012 37.313 -2.301 RESID 157 (Y): H 9.573 9.573 8.383 1.190 RESID 158 (T): N 118.206 118.206 115.180 3.026 RESID 158 (T): HA 3.903 3.903 4.000 -0.098 RESID 158 (T): C 175.656 175.656 176.236 -0.580 RESID 158 (T): CA 67.484 67.484 66.073 1.411 RESID 158 (T): CB 67.819 67.819 68.266 -0.447 RESID 158 (T): H 8.538 8.538 7.806 0.732 RESID 159 (L): N 122.864 122.864 122.207 0.657 RESID 159 (L): HA 3.871 3.871 4.058 -0.187 RESID 159 (L): C 177.513 177.513 178.113 -0.600 RESID 159 (L): CA 57.991 57.991 57.922 0.069 RESID 159 (L): CB 40.181 40.181 40.918 -0.737 RESID 159 (L): H 7.232 7.232 7.759 -0.527 RESID 160 (V): N 120.322 120.322 118.552 1.770 RESID 160 (V): HA 3.045 3.045 3.344 -0.299 RESID 160 (V): C 177.474 177.474 178.431 -0.957 RESID 160 (V): CA 67.389 67.389 66.069 1.320 RESID 160 (V): CB 30.944 30.944 30.610 0.334 RESID 160 (V): H 7.517 7.517 7.393 0.124 RESID 161 (R): N 120.151 120.151 119.422 0.729 RESID 161 (R): HA 3.772 3.772 3.998 -0.226 RESID 161 (R): C 179.030 179.030 178.913 0.117 RESID 161 (R): CA 60.935 60.935 59.633 1.302 RESID 161 (R): CB 29.586 29.586 29.946 -0.360 RESID 161 (R): H 8.044 8.044 7.543 0.501 RESID 162 (E): N 119.201 119.201 120.365 -1.164 RESID 162 (E): HA 4.050 4.050 4.151 -0.101 RESID 162 (E): C 179.805 179.805 178.999 0.806 RESID 162 (E): CA 58.867 58.867 59.181 -0.314 RESID 162 (E): CB 30.330 30.330 29.209 1.121 RESID 162 (E): H 8.171 8.171 7.686 0.485 RESID 163 (I): N 123.244 123.244 120.165 3.079 RESID 163 (I): HA 3.583 3.583 3.640 -0.057 RESID 163 (I): C 178.906 178.906 178.643 0.263 RESID 163 (I): CA 66.023 66.023 65.619 0.404 RESID 163 (I): CB 38.204 38.204 37.785 0.419 RESID 163 (I): H 8.174 8.174 7.950 0.224 RESID 164 (R): N 119.842 119.842 119.267 0.575 RESID 164 (R): HA 4.140 4.140 4.026 0.114 RESID 164 (R): C 177.532 177.532 178.488 -0.956 RESID 164 (R): CA 58.944 58.944 59.247 -0.303 RESID 164 (R): CB 31.206 31.206 29.907 1.300 RESID 164 (R): H 8.405 8.405 7.699 0.706 RESID 165 (Q): N 116.762 116.762 115.810 0.952 RESID 165 (Q): HA 4.343 4.343 4.184 0.159 RESID 165 (Q): C 175.218 175.218 176.773 -1.555 RESID 165 (Q): CA 56.100 56.100 57.587 -1.487 RESID 165 (Q): CB 29.236 29.236 28.936 0.300 RESID 165 (Q): H 7.646 7.646 7.706 -0.060 N HA C CA CB H RESID 3 (E): 3.481 0.942 -0.008 -2.123 0.994 -0.030 RESID 4 (Y): -1.356 0.426 -0.095 -0.476 0.061 0.515 RESID 5 (K): -0.631 0.347 0.190 -0.329 -0.476 0.377 RESID 6 (L): 0.024 0.604 0.492 -1.360 -0.215 0.581 RESID 7 (V): -0.989 0.635 -0.999 ----- 2.602 0.374 RESID 8 (V): 1.065 0.433 -0.387 0.462 0.423 0.856 RESID 9 (V): 3.146 -0.001 -2.085 0.177 1.964 0.924 RESID 10 (G): 3.408 ----- -0.387 -1.616 ----- -0.512 RESID 11 (A): 0.662 -0.382 -0.415 1.122 0.603 0.233 RESID 12 (G): 1.087 ----- 2.321 1.097 ----- 0.552 RESID 13 (G): 6.976 ----- 0.661 2.360 ----- 0.892 RESID 14 (V): -0.941 -0.371 -1.122 2.809 -1.024 -0.202 RESID 15 (G): 0.950 ----- -2.242 0.103 ----- -0.116 RESID 16 (K): 6.034 -0.443 1.437 2.539 -1.843 0.851 RESID 17 (S): 5.286 0.061 -0.662 0.465 -0.918 1.351 RESID 18 (A): 1.090 -0.060 1.877 -0.144 0.335 1.214 RESID 19 (L): 6.522 -0.180 -1.560 0.738 2.518 1.230 RESID 20 (T): 1.171 -0.661 -0.823 1.556 -0.676 0.240 RESID 21 (I): 1.100 -0.080 -2.798 0.947 0.532 0.740 RESID 22 (Q): 2.760 0.156 0.252 0.117 1.252 -0.031 RESID 23 (L): 4.956 -0.301 1.934 2.472 -0.943 0.349 RESID 24 (I): -1.171 -0.296 0.238 -0.102 -1.477 1.110 RESID 25 (Q): -2.009 0.168 0.762 -0.116 1.253 0.653 RESID 26 (N): 3.346 0.433 0.001 -0.124 1.118 -0.100 RESID 27 (H): -2.866 0.173 -1.641 -0.175 -0.383 -0.471 RESID 28 (F): -0.106 0.794 0.553 -4.659 0.902 -0.199 RESID 29 (V): 11.682 0.153 -0.192 -0.609 0.230 0.159 RESID 30 (D): -1.339 -0.553 0.574 -1.115 -0.374 -1.310 RESID 31 (E): -1.876 -0.078 -0.205 -0.058 2.734 -0.757 RESID 32 (Y): 3.397 -0.433 0.117 1.017 -0.857 0.879 RESID 33 (D): 5.501 -0.119 ----- -0.308 -1.558 -0.316 RESID 34 (P): ----- -0.101 0.724 -0.247 0.477 ----- RESID 35 (S): 0.560 0.319 1.233 -0.907 1.590 0.134 RESID 36 (I): 4.037 -0.286 1.884 2.219 -2.214 -0.077 RESID 37 (E): 5.061 0.045 3.509 0.619 0.161 -0.263 RESID 38 (D): 1.390 0.095 -1.063 0.801 3.007 -0.048 RESID 39 (S): 0.184 0.877 -0.540 -2.309 0.779 0.173 RESID 40 (Y): 3.430 -0.033 -1.063 0.144 0.715 0.721 RESID 41 (R): 0.476 0.816 1.176 -0.946 2.405 -0.384 RESID 42 (K): -0.985 -0.073 -1.066 1.261 2.327 0.398 RESID 43 (Q): 3.871 0.735 0.246 0.092 0.186 0.229 RESID 44 (V): 0.928 0.085 -0.277 0.077 0.099 0.605 RESID 45 (V): 2.291 -0.078 -0.258 0.835 0.352 -0.277 RESID 46 (I): -2.001 0.065 0.040 0.208 4.264 -0.699 RESID 47 (D): 3.795 0.055 -0.175 0.114 -0.889 0.744 RESID 48 (G): -0.424 ----- -0.662 0.412 ----- 0.417 RESID 49 (E): -0.939 0.346 -0.174 -0.723 1.786 -0.215 RESID 50 (T): 3.474 -0.047 -0.672 -0.236 -0.569 0.538 RESID 51 (C): 0.949 0.302 -1.923 -1.405 -0.352 0.658 RESID 52 (L): 1.070 0.205 -0.842 -1.253 0.888 -0.155 RESID 53 (L): 0.885 0.209 -0.585 -0.524 -0.850 -0.190 RESID 54 (D): 0.419 -0.072 -0.485 -0.268 0.954 -0.250 RESID 55 (I): -0.084 0.414 -0.153 1.486 2.722 0.208 RESID 56 (L): 1.202 0.136 -0.497 -0.316 -1.659 0.761 RESID 57 (D): 3.236 -0.006 0.834 0.795 0.509 0.207 RESID 58 (T): 0.099 0.012 -2.085 1.148 1.470 -0.587 RESID 59 (A): 2.958 0.086 2.162 0.094 -0.721 0.160 RESID 60 (G): 4.658 ----- 0.923 1.264 ----- 0.641 RESID 61 (Q): 2.210 -0.144 1.203 1.601 -1.879 0.580 RESID 62 (E): 6.789 0.137 2.085 0.899 0.915 -0.001 RESID 63 (E): 6.171 0.194 1.469 0.089 1.830 0.184 RESID 64 (Y): -0.049 -0.085 1.086 0.386 -1.970 -0.218 RESID 65 (S): -0.600 -0.234 -0.595 0.191 -0.546 -0.930 RESID 66 (A): 1.043 0.139 0.242 -0.358 0.094 0.082 RESID 67 (M): 2.009 0.321 -0.548 -1.461 -0.120 -0.199 RESID 68 (R): 1.285 -0.254 -0.877 -0.553 0.267 -0.497 RESID 69 (D): 1.462 -0.173 -0.053 0.419 0.183 -0.178 RESID 70 (Q): -1.126 0.091 0.322 -0.120 -0.286 0.490 RESID 71 (Y): 2.181 0.114 -0.004 -0.764 -0.910 0.778 RESID 72 (M): 0.642 -0.079 -1.694 -0.779 0.424 0.780 RESID 73 (R): 1.406 -0.235 0.059 0.230 -0.171 0.140 RESID 74 (T): 2.459 -0.267 1.599 1.829 0.766 0.240 RESID 75 (G): -0.663 ----- -1.293 2.436 ----- -0.133 RESID 76 (E): -1.642 0.449 0.167 -2.400 1.783 0.755 RESID 77 (G): -0.709 ----- -1.125 0.865 ----- 0.017 RESID 78 (F): 6.039 0.080 -0.145 -0.362 -1.072 0.084 RESID 79 (L): 4.414 -0.567 -0.395 0.010 -3.100 0.419 RESID 80 (C): -1.443 0.005 -0.888 -1.057 -0.467 -0.569 RESID 81 (V): 0.145 0.354 0.279 -0.601 0.970 0.384 RESID 82 (F): -0.745 -0.171 -1.741 -0.092 -2.002 0.696 RESID 83 (A): -2.616 0.540 0.690 -0.168 2.152 0.432 RESID 84 (I): -6.496 0.600 -2.601 -1.021 0.572 0.898 RESID 85 (N): 1.229 0.366 0.173 -1.228 -0.651 -0.541 RESID 86 (N): 1.761 0.066 -0.187 -0.157 -0.470 0.031 RESID 87 (T): 5.003 -0.391 0.202 0.323 -0.744 0.383 RESID 88 (K): 3.861 0.147 -0.173 -0.536 -0.923 0.533 RESID 89 (S): -0.176 -0.393 -1.029 -0.057 0.564 0.251 RESID 90 (F): 2.613 0.004 0.336 -0.854 1.292 -0.485 RESID 91 (E): 5.400 0.162 1.085 -0.338 0.050 0.671 RESID 92 (D): -0.515 0.187 -0.783 -0.557 1.001 0.651 RESID 93 (I): 3.481 -0.100 -0.349 -0.366 -2.032 -0.065 RESID 94 (H): -1.254 -0.254 0.184 0.189 0.199 0.399 RESID 95 (Q): -0.701 -0.350 0.875 0.444 -0.188 -0.193 RESID 96 (Y): -0.375 -0.056 -0.890 2.541 -0.337 -0.916 RESID 97 (R): 0.342 -0.085 -0.346 0.459 -0.911 0.630 RESID 98 (E): 0.114 -0.002 0.411 -0.131 0.497 0.430 RESID 99 (Q): 3.442 -0.089 -0.586 0.602 -0.575 0.292 RESID 100 (I): 0.948 -0.310 -0.827 1.053 0.534 0.534 RESID 101 (K): -0.199 -0.249 0.195 1.538 0.962 0.323 RESID 102 (R): 0.073 0.043 1.295 0.082 -0.209 0.592 RESID 103 (V): -0.203 0.132 0.073 -0.086 0.218 0.496 RESID 104 (K): 0.147 0.131 -0.894 -2.079 -1.443 0.090 RESID 105 (D): 5.274 -0.052 -0.583 -0.948 0.504 0.111 RESID 106 (S): -1.482 0.031 -0.807 -1.002 0.278 0.078 RESID 107 (D): -0.335 0.252 0.744 -1.675 0.551 -0.324 RESID 108 (D): 3.033 0.280 -0.517 -1.350 1.103 0.074 RESID 109 (V): -1.144 0.058 ----- 0.380 -0.690 0.031 RESID 110 (P): ----- -0.135 0.547 0.615 1.540 ----- RESID 111 (M): 4.202 0.366 -0.008 1.156 0.851 0.474 RESID 112 (V): 2.646 -0.133 -0.572 -0.175 1.006 -0.628 RESID 113 (L): 2.006 -0.049 -1.460 0.474 0.324 0.662 RESID 114 (V): 1.534 0.135 -2.141 -0.493 1.759 0.174 RESID 115 (G): 2.912 ----- -2.180 1.369 ----- -0.948 RESID 116 (N): -0.837 1.004 -0.696 -1.371 1.484 1.006 RESID 117 (K): -1.522 0.361 2.194 0.042 0.024 -1.388 RESID 118 (C): -1.988 -0.014 -1.820 1.829 -0.914 0.736 RESID 119 (D): -0.193 -0.122 -0.227 -0.692 0.206 0.371 RESID 120 (L): 1.474 0.048 -0.937 -1.395 -0.129 0.172 RESID 121 (A): -3.433 -0.084 2.131 0.278 0.429 -0.550 RESID 122 (A): 1.572 0.050 -1.326 0.229 -1.628 -0.068 RESID 123 (R): 1.054 -0.032 0.330 -1.361 3.253 -0.094 RESID 124 (T): 1.350 0.234 -1.179 -1.544 -1.567 0.552 RESID 125 (V): 0.770 -0.186 0.948 0.333 1.607 -0.467 RESID 126 (E): 2.006 0.004 0.720 -0.120 -0.152 0.552 RESID 127 (S): 6.040 -0.145 0.450 1.622 -0.740 0.489 RESID 128 (R): -2.440 -0.066 -1.132 0.092 0.821 0.106 RESID 129 (Q): -0.420 0.043 1.087 -0.165 0.682 -0.842 RESID 130 (A): 2.904 0.367 -1.214 0.294 0.942 -0.609 RESID 131 (Q): 1.116 0.026 1.328 -0.862 0.011 0.628 RESID 132 (D): 0.666 0.082 0.337 -0.038 0.125 0.567 RESID 133 (L): 4.602 0.030 0.595 -0.066 0.463 0.132 RESID 134 (A): 2.068 -0.198 0.747 0.857 -0.366 0.624 RESID 135 (R): 1.206 0.171 1.336 0.399 -0.227 -0.120 RESID 136 (S): 5.522 0.061 0.654 1.114 -0.710 0.398 RESID 137 (Y): 2.856 0.492 -0.227 -2.277 0.075 0.469 RESID 138 (G): 5.193 ----- 0.753 1.216 ----- 0.718 RESID 139 (I): -2.608 0.480 ----- 0.462 -0.375 0.542 RESID 140 (P): ----- 0.154 -0.676 -0.190 0.571 ----- RESID 141 (Y): -0.251 0.566 -0.097 -1.532 0.211 -0.084 RESID 142 (I): 4.020 -0.286 -1.116 -0.317 0.268 0.243 RESID 143 (E): 1.329 0.109 0.713 0.362 -1.610 -0.706 RESID 144 (T): -0.479 -0.225 2.885 -0.083 2.079 0.583 RESID 145 (S): -0.525 -0.243 2.079 0.465 -1.349 0.689 RESID 146 (A): 5.933 -0.223 -2.613 -0.428 -0.457 0.446 RESID 147 (K): -0.784 -1.058 -0.257 -0.591 1.909 -1.307 RESID 148 (T): -1.496 -0.135 1.508 0.254 0.601 -0.086 RESID 149 (R): -1.629 -0.525 1.246 2.815 2.470 -0.077 RESID 150 (Q): 1.368 -0.474 1.332 2.726 -2.192 0.204 RESID 151 (G): 2.179 ----- -1.355 0.530 ----- -0.190 RESID 152 (V): 2.242 -0.342 -0.745 1.950 -0.044 -1.080 RESID 153 (E): -0.330 -0.572 -1.231 0.979 -0.074 -0.510 RESID 154 (D): -2.410 -0.386 1.450 0.134 -0.395 -0.029 RESID 155 (A): 3.438 -0.266 -2.067 1.544 -0.944 1.263 RESID 156 (F): -4.178 -0.113 0.098 0.691 0.935 -0.172 RESID 157 (Y): 3.496 0.194 0.778 -2.058 -2.301 1.190 RESID 158 (T): 3.026 -0.098 -0.580 1.411 -0.447 0.732 RESID 159 (L): 0.657 -0.187 -0.600 0.069 -0.737 -0.527 RESID 160 (V): 1.770 -0.299 -0.957 1.320 0.334 0.124 RESID 161 (R): 0.729 -0.226 0.117 1.302 -0.360 0.501 RESID 162 (E): -1.164 -0.101 0.806 -0.314 1.121 0.485 RESID 163 (I): 3.079 -0.057 0.263 0.404 0.419 0.224 RESID 164 (R): 0.575 0.114 -0.956 -0.303 1.300 0.706 RESID 165 (Q): 0.952 0.159 -1.555 -1.487 0.300 -0.060 DATA CS_STAT_INFO N RMS: 2.919 ppm Count: 161 Average Difference: -1.374 +/- 2.584 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 175 Average Difference: -0.013 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 1.140 ppm Count: 161 Average Difference: 0.078 +/- 1.141 ppm DATA CS_STAT_INFO CA RMS: 1.139 ppm Count: 163 Average Difference: -0.089 +/- 1.139 ppm DATA CS_STAT_INFO CB RMS: 1.237 ppm Count: 153 Average Difference: -0.200 +/- 1.224 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 161 Average Difference: -0.174 +/- 0.537 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): N 124.188 124.188 118.339 5.849 RESID 2 (T): HA 3.983 3.983 4.531 -0.548 RESID 2 (T): C 171.971 171.971 172.524 -0.553 RESID 2 (T): CA 63.551 63.551 61.109 2.442 RESID 2 (T): CB 69.619 69.619 71.261 -1.642 RESID 2 (T): H 8.667 8.667 8.232 0.435 RESID 3 (E): N 127.895 127.895 124.323 3.572 RESID 3 (E): HA 5.280 5.280 4.368 0.912 RESID 3 (E): C 175.089 175.089 175.266 -0.177 RESID 3 (E): CA 53.636 53.636 56.104 -2.468 RESID 3 (E): CB 32.029 32.029 30.559 1.470 RESID 3 (E): H 8.316 8.316 8.500 -0.184 RESID 4 (Y): N 123.375 123.375 126.436 -3.061 RESID 4 (Y): HA 5.131 5.131 4.682 0.449 RESID 4 (Y): C 174.621 174.621 175.543 -0.922 RESID 4 (Y): CA 56.649 56.649 56.509 0.140 RESID 4 (Y): CB 41.323 41.323 39.192 2.131 RESID 4 (Y): H 8.739 8.739 8.249 0.490 RESID 5 (K): N 125.147 125.147 126.055 -0.908 RESID 5 (K): HA 5.168 5.168 4.490 0.678 RESID 5 (K): C 175.291 175.291 175.172 0.119 RESID 5 (K): CA 55.145 55.145 56.232 -1.087 RESID 5 (K): CB 32.225 32.225 32.133 0.092 RESID 5 (K): H 9.142 9.142 8.866 0.276 RESID 6 (L): N 127.306 127.306 126.905 0.401 RESID 6 (L): HA 4.970 4.970 4.340 0.630 RESID 6 (L): C 175.298 175.298 174.963 0.335 RESID 6 (L): CA 52.743 52.743 54.523 -1.780 RESID 6 (L): CB 43.063 43.063 43.568 -0.505 RESID 6 (L): H 9.150 9.150 9.111 0.039 RESID 7 (V): N 123.170 123.170 125.452 -2.282 RESID 7 (V): HA 4.827 4.827 4.199 0.628 RESID 7 (V): C 174.230 174.230 175.106 -0.876 RESID 7 (V): CB 34.048 34.048 31.470 2.578 RESID 7 (V): H 8.113 8.113 7.825 0.288 RESID 8 (V): N 129.854 129.854 128.945 0.909 RESID 8 (V): HA 4.669 4.669 4.509 0.160 RESID 8 (V): C 175.377 175.377 175.424 -0.047 RESID 8 (V): CA 61.935 61.935 61.906 0.029 RESID 8 (V): CB 32.496 32.496 31.777 0.719 RESID 8 (V): H 8.707 8.707 8.100 0.607 RESID 9 (V): N 121.835 121.835 116.365 5.470 RESID 9 (V): HA 4.616 4.616 4.481 0.135 RESID 9 (V): C 172.824 172.824 174.279 -1.455 RESID 9 (V): CA 58.963 58.963 58.978 -0.015 RESID 9 (V): CB 35.405 35.405 33.929 1.476 RESID 9 (V): H 9.107 9.107 8.750 0.357 RESID 10 (G): N 109.233 109.233 108.389 0.844 RESID 10 (G): C 172.504 172.504 172.449 0.055 RESID 10 (G): CA 43.848 43.848 46.135 -2.287 RESID 10 (G): H 7.394 7.394 8.407 -1.013 RESID 11 (A): N 123.120 123.120 121.822 1.298 RESID 11 (A): HA 4.547 4.547 4.641 -0.094 RESID 11 (A): C 177.371 177.371 175.844 1.527 RESID 11 (A): CA 52.236 52.236 51.952 0.284 RESID 11 (A): CB 19.807 19.807 20.534 -0.727 RESID 11 (A): H 9.054 9.054 7.655 1.399 RESID 12 (G): N 107.391 107.391 105.873 1.518 RESID 12 (G): C 176.858 176.858 174.440 2.418 RESID 12 (G): CA 46.465 46.465 45.201 1.264 RESID 12 (G): H 8.694 8.694 8.707 -0.013 RESID 13 (G): N 114.596 114.596 107.832 6.764 RESID 13 (G): C 174.661 174.661 173.523 1.138 RESID 13 (G): CA 46.545 46.545 45.476 1.069 RESID 13 (G): H 8.916 8.916 7.812 1.104 RESID 14 (V): N 113.376 113.376 114.423 -1.047 RESID 14 (V): HA 4.008 4.008 4.428 -0.420 RESID 14 (V): C 174.469 174.469 176.131 -1.662 RESID 14 (V): CA 62.825 62.825 60.710 2.115 RESID 14 (V): CB 31.740 31.740 33.074 -1.333 RESID 14 (V): H 7.427 7.427 7.614 -0.187 RESID 15 (G): N 109.392 109.392 107.916 1.476 RESID 15 (G): C 173.254 173.254 175.363 -2.109 RESID 15 (G): CA 45.708 45.708 44.943 0.765 RESID 15 (G): H 8.388 8.388 8.368 0.020 RESID 16 (K): N 124.844 124.844 120.929 3.915 RESID 16 (K): HA 3.537 3.537 3.895 -0.358 RESID 16 (K): C 179.106 179.106 177.910 1.196 RESID 16 (K): CA 60.990 60.990 59.542 1.448 RESID 16 (K): CB 29.967 29.967 32.333 -2.366 RESID 16 (K): H 9.097 9.097 8.315 0.782 RESID 17 (S): N 121.228 121.228 114.874 6.354 RESID 17 (S): HA 4.292 4.292 4.214 0.078 RESID 17 (S): C 175.697 175.697 176.420 -0.723 RESID 17 (S): CA 61.346 61.346 62.219 -0.873 RESID 17 (S): CB 61.337 61.337 62.713 -1.376 RESID 17 (S): H 9.546 9.546 8.412 1.134 RESID 18 (A): N 126.557 126.557 124.685 1.872 RESID 18 (A): HA 3.946 3.946 4.045 -0.099 RESID 18 (A): C 181.834 181.834 180.421 1.413 RESID 18 (A): CA 54.587 54.587 54.818 -0.231 RESID 18 (A): CB 18.539 18.539 18.122 0.417 RESID 18 (A): H 9.189 9.189 8.184 1.005 RESID 19 (L): N 121.712 121.712 118.709 3.003 RESID 19 (L): HA 3.878 3.878 3.978 -0.100 RESID 19 (L): C 177.485 177.485 179.391 -1.906 RESID 19 (L): CA 58.729 58.729 58.079 0.650 RESID 19 (L): CB 43.227 43.227 42.032 1.195 RESID 19 (L): H 8.817 8.817 7.817 1.000 RESID 20 (T): N 118.148 118.148 115.808 2.340 RESID 20 (T): HA 3.401 3.401 4.034 -0.633 RESID 20 (T): C 175.714 175.714 176.354 -0.640 RESID 20 (T): CA 68.122 68.122 67.096 1.026 RESID 20 (T): CB 68.196 68.196 69.046 -0.850 RESID 20 (T): H 7.517 7.517 8.092 -0.575 RESID 21 (I): N 121.987 121.987 120.687 1.300 RESID 21 (I): HA 3.302 3.302 3.418 -0.116 RESID 21 (I): C 175.380 175.380 177.820 -2.440 RESID 21 (I): CA 64.278 64.278 64.617 -0.339 RESID 21 (I): CB 36.758 36.758 37.707 -0.949 RESID 21 (I): H 8.950 8.950 8.167 0.783 RESID 22 (Q): N 121.898 121.898 119.013 2.885 RESID 22 (Q): HA 4.334 4.334 4.050 0.284 RESID 22 (Q): C 179.058 179.058 178.424 0.634 RESID 22 (Q): CA 58.796 58.796 58.667 0.129 RESID 22 (Q): CB 29.752 29.752 28.432 1.320 RESID 22 (Q): H 8.094 8.094 8.063 0.031 RESID 23 (L): N 121.426 121.426 116.779 4.647 RESID 23 (L): HA 3.765 3.765 3.966 -0.201 RESID 23 (L): C 178.155 178.155 176.820 1.335 RESID 23 (L): CA 58.304 58.304 55.399 2.905 RESID 23 (L): CB 40.637 40.637 40.552 0.085 RESID 23 (L): H 7.746 7.746 7.274 0.472 RESID 24 (I): N 115.325 115.325 116.682 -1.357 RESID 24 (I): HA 3.697 3.697 4.069 -0.372 RESID 24 (I): C 177.421 177.421 178.138 -0.717 RESID 24 (I): CA 62.050 62.050 61.948 0.102 RESID 24 (I): CB 37.183 37.183 38.767 -1.584 RESID 24 (I): H 8.115 8.115 7.368 0.747 RESID 25 (Q): N 117.213 117.213 118.537 -1.324 RESID 25 (Q): HA 4.539 4.539 4.115 0.424 RESID 25 (Q): C 176.149 176.149 176.034 0.115 RESID 25 (Q): CA 55.234 55.234 56.723 -1.489 RESID 25 (Q): CB 30.184 30.184 29.729 0.455 RESID 25 (Q): H 8.887 8.887 8.332 0.555 RESID 26 (N): N 117.820 117.820 116.458 1.362 RESID 26 (N): HA 4.807 4.807 4.556 0.251 RESID 26 (N): C 174.051 174.051 173.332 0.719 RESID 26 (N): CA 54.310 54.310 54.337 -0.028 RESID 26 (N): CB 37.184 37.184 36.710 0.474 RESID 26 (N): H 7.982 7.982 8.282 -0.300 RESID 27 (H): N 112.968 112.968 114.210 -1.242 RESID 27 (H): HA 4.889 4.889 4.800 0.089 RESID 27 (H): C 172.514 172.514 172.961 -0.447 RESID 27 (H): CA 54.314 54.314 55.003 -0.689 RESID 27 (H): CB 32.616 32.616 30.849 1.767 RESID 27 (H): H 6.804 6.804 7.682 -0.878 RESID 28 (F): N 123.605 123.605 120.908 2.697 RESID 28 (F): HA 4.914 4.914 4.359 0.555 RESID 28 (F): C 174.641 174.641 173.744 0.897 RESID 28 (F): CA 55.754 55.754 60.175 -4.421 RESID 28 (F): CB 40.573 40.573 40.051 0.522 RESID 28 (F): H 8.462 8.462 8.640 -0.178 RESID 29 (V): N 126.695 126.695 113.771 12.924 RESID 29 (V): HA 3.911 3.911 3.699 0.212 RESID 29 (V): C 173.764 173.764 173.919 -0.155 RESID 29 (V): CA 61.275 61.275 62.649 -1.374 RESID 29 (V): CB 33.154 33.154 34.382 -1.228 RESID 29 (V): H 7.537 7.537 7.579 -0.042 RESID 30 (D): N 123.271 123.271 125.515 -2.244 RESID 30 (D): HA 4.185 4.185 4.887 -0.702 RESID 30 (D): C 176.129 176.129 176.005 0.124 RESID 30 (D): CA 54.662 54.662 55.533 -0.871 RESID 30 (D): CB 41.323 41.323 41.380 -0.057 RESID 30 (D): H 7.618 7.618 9.086 -1.468 RESID 31 (E): N 119.730 119.730 122.490 -2.760 RESID 31 (E): HA 4.262 4.262 4.464 -0.202 RESID 31 (E): C 174.901 174.901 175.174 -0.273 RESID 31 (E): CA 56.137 56.137 55.919 0.218 RESID 31 (E): CB 30.459 30.459 27.719 2.740 RESID 31 (E): H 7.857 7.857 8.364 -0.507 RESID 32 (Y): N 123.296 123.296 119.079 4.217 RESID 32 (Y): HA 4.486 4.486 4.866 -0.380 RESID 32 (Y): C 174.370 174.370 174.332 0.038 RESID 32 (Y): CA 57.511 57.511 57.661 -0.150 RESID 32 (Y): CB 39.199 39.199 40.227 -1.028 RESID 32 (Y): H 8.244 8.244 7.479 0.765 RESID 33 (D): N 127.452 127.452 123.666 3.786 RESID 33 (D): HA 4.891 4.891 4.905 -0.014 RESID 33 (D): CA 51.207 51.207 51.036 0.171 RESID 33 (D): CB 41.837 41.837 43.427 -1.590 RESID 33 (D): H 8.158 8.158 8.311 -0.153 RESID 34 (P): HA 4.405 4.405 4.666 -0.261 RESID 34 (P): C 176.938 176.938 176.691 0.247 RESID 34 (P): CA 63.068 63.068 62.603 0.465 RESID 34 (P): CB 32.089 32.089 32.509 -0.420 RESID 35 (S): N 117.575 117.575 112.864 4.711 RESID 35 (S): HA 4.433 4.433 4.159 0.274 RESID 35 (S): C 174.777 174.777 173.703 1.074 RESID 35 (S): CA 58.346 58.346 59.029 -0.683 RESID 35 (S): CB 63.704 63.704 62.077 1.627 RESID 35 (S): H 8.495 8.495 8.721 -0.226 RESID 36 (I): N 123.018 123.018 114.181 8.837 RESID 36 (I): HA 4.219 4.219 4.503 -0.284 RESID 36 (I): C 175.966 175.966 174.944 1.022 RESID 36 (I): CA 61.665 61.665 59.466 2.199 RESID 36 (I): CB 38.745 38.745 39.581 -0.836 RESID 36 (I): H 7.919 7.919 7.485 0.434 RESID 37 (E): N 124.699 124.699 121.028 3.671 RESID 37 (E): HA 4.381 4.381 4.238 0.143 RESID 37 (E): C 179.069 179.069 175.999 3.070 RESID 37 (E): CA 56.223 56.223 56.783 -0.561 RESID 37 (E): CB 30.616 30.616 30.026 0.590 RESID 37 (E): H 8.201 8.201 8.604 -0.403 RESID 38 (D): N 121.902 121.902 114.780 7.122 RESID 38 (D): HA 4.622 4.622 4.152 0.470 RESID 38 (D): C 174.634 174.634 174.015 0.619 RESID 38 (D): CA 54.095 54.095 55.286 -1.191 RESID 38 (D): CB 41.837 41.837 40.268 1.569 RESID 38 (D): H 8.094 8.094 8.190 -0.096 RESID 39 (S): N 114.779 114.779 112.804 1.975 RESID 39 (S): HA 4.923 4.923 4.670 0.253 RESID 39 (S): C 173.339 173.339 173.521 -0.182 RESID 39 (S): CA 57.023 57.023 57.824 -0.801 RESID 39 (S): CB 64.751 64.751 64.472 0.279 RESID 39 (S): H 7.792 7.792 7.273 0.519 RESID 40 (Y): N 124.235 124.235 124.302 -0.067 RESID 40 (Y): HA 4.662 4.662 4.726 -0.064 RESID 40 (Y): C 173.910 173.910 174.033 -0.123 RESID 40 (Y): CA 56.944 56.944 56.651 0.293 RESID 40 (Y): CB 41.323 41.323 42.083 -0.760 RESID 40 (Y): H 8.976 8.976 8.932 0.044 RESID 41 (R): N 121.906 121.906 118.996 2.910 RESID 41 (R): HA 5.802 5.802 4.980 0.822 RESID 41 (R): C 176.150 176.150 174.794 1.356 RESID 41 (R): CA 54.129 54.129 55.405 -1.276 RESID 41 (R): CB 34.105 34.105 32.524 1.581 RESID 41 (R): H 8.238 8.238 8.645 -0.407 RESID 42 (K): N 123.924 123.924 124.444 -0.520 RESID 42 (K): HA 4.508 4.508 4.621 -0.113 RESID 42 (K): C 173.710 173.710 174.704 -0.994 RESID 42 (K): CA 55.651 55.651 54.437 1.214 RESID 42 (K): CB 38.139 38.139 36.052 2.087 RESID 42 (K): H 8.705 8.705 8.771 -0.066 RESID 43 (Q): N 130.301 130.301 126.247 4.054 RESID 43 (Q): HA 5.230 5.230 4.510 0.720 RESID 43 (Q): C 175.254 175.254 174.799 0.455 RESID 43 (Q): CA 55.496 55.496 55.267 0.229 RESID 43 (Q): CB 29.892 29.892 29.841 0.051 RESID 43 (Q): H 8.897 8.897 8.673 0.224 RESID 44 (V): N 122.354 122.354 120.819 1.535 RESID 44 (V): HA 4.772 4.772 4.688 0.084 RESID 44 (V): C 173.116 173.116 173.249 -0.133 RESID 44 (V): CA 59.238 59.238 59.323 -0.085 RESID 44 (V): CB 35.888 35.888 35.760 0.128 RESID 44 (V): H 9.104 9.104 8.366 0.738 RESID 45 (V): N 122.385 122.385 120.844 1.541 RESID 45 (V): HA 4.462 4.462 4.330 0.132 RESID 45 (V): C 175.450 175.450 175.307 0.143 RESID 45 (V): CA 61.832 61.832 61.529 0.303 RESID 45 (V): CB 32.228 32.228 31.039 1.189 RESID 45 (V): H 8.100 8.100 8.334 -0.234 RESID 46 (I): N 126.953 126.953 127.954 -1.001 RESID 46 (I): HA 3.995 3.995 4.231 -0.236 RESID 46 (I): C 176.424 176.424 176.023 0.401 RESID 46 (I): CA 60.343 60.343 60.273 0.070 RESID 46 (I): CB 40.096 40.096 39.923 0.173 RESID 46 (I): H 8.118 8.118 7.842 0.276 RESID 47 (D): N 132.206 132.206 127.484 4.722 RESID 47 (D): HA 4.267 4.267 4.361 -0.094 RESID 47 (D): C 176.121 176.121 176.488 -0.367 RESID 47 (D): CA 55.267 55.267 54.664 0.602 RESID 47 (D): CB 39.203 39.203 40.315 -1.112 RESID 47 (D): H 9.605 9.605 9.184 0.421 RESID 48 (G): N 104.275 104.275 105.172 -0.897 RESID 48 (G): C 173.219 173.219 173.686 -0.467 RESID 48 (G): CA 45.318 45.318 45.663 -0.345 RESID 48 (G): H 8.332 8.332 8.574 -0.242 RESID 49 (E): N 123.384 123.384 119.586 3.798 RESID 49 (E): HA 4.691 4.691 4.573 0.118 RESID 49 (E): C 175.614 175.614 175.401 0.213 RESID 49 (E): CA 54.719 54.719 55.156 -0.436 RESID 49 (E): CB 31.803 31.803 32.126 -0.323 RESID 49 (E): H 7.684 7.684 7.557 0.127 RESID 50 (T): N 127.153 127.153 123.208 3.945 RESID 50 (T): HA 4.727 4.727 4.443 0.284 RESID 50 (T): C 173.530 173.530 174.270 -0.740 RESID 50 (T): CA 63.521 63.521 64.204 -0.683 RESID 50 (T): CB 68.478 68.478 69.061 -0.583 RESID 50 (T): H 8.951 8.951 8.593 0.358 RESID 51 (C): N 124.835 124.835 125.506 -0.671 RESID 51 (C): HA 5.086 5.086 5.094 -0.008 RESID 51 (C): C 170.937 170.937 173.295 -2.358 RESID 51 (C): CA 56.423 56.423 58.262 -1.839 RESID 51 (C): CB 31.549 31.549 31.865 -0.316 RESID 51 (C): H 9.424 9.424 8.985 0.439 RESID 52 (L): N 123.111 123.111 123.306 -0.195 RESID 52 (L): HA 4.943 4.943 4.699 0.244 RESID 52 (L): C 175.044 175.044 175.734 -0.690 RESID 52 (L): CA 53.372 53.372 54.618 -1.246 RESID 52 (L): CB 44.304 44.304 43.333 0.971 RESID 52 (L): H 8.803 8.803 8.564 0.239 RESID 53 (L): N 124.540 124.540 124.559 -0.019 RESID 53 (L): HA 4.888 4.888 4.749 0.139 RESID 53 (L): C 174.358 174.358 175.012 -0.654 RESID 53 (L): CA 53.490 53.490 53.874 -0.384 RESID 53 (L): CB 42.195 42.195 43.147 -0.952 RESID 53 (L): H 9.054 9.054 9.405 -0.351 RESID 54 (D): N 126.666 126.666 126.738 -0.072 RESID 54 (D): HA 5.225 5.225 5.159 0.066 RESID 54 (D): C 174.846 174.846 175.093 -0.247 RESID 54 (D): CA 53.040 53.040 52.388 0.652 RESID 54 (D): CB 42.622 42.622 41.386 1.236 RESID 54 (D): H 8.739 8.739 8.602 0.137 RESID 55 (I): N 125.100 125.100 125.534 -0.434 RESID 55 (I): HA 4.690 4.690 4.220 0.470 RESID 55 (I): C 174.745 174.745 174.626 0.119 RESID 55 (I): CA 60.331 60.331 59.502 0.829 RESID 55 (I): CB 39.682 39.682 36.812 2.870 RESID 55 (I): H 9.115 9.115 8.085 1.030 RESID 56 (L): N 131.208 131.208 129.754 1.454 RESID 56 (L): HA 4.667 4.667 4.557 0.110 RESID 56 (L): C 174.063 174.063 174.172 -0.109 RESID 56 (L): CA 53.795 53.795 54.129 -0.334 RESID 56 (L): CB 42.256 42.256 44.806 -2.550 RESID 56 (L): H 9.014 9.014 8.668 0.346 RESID 57 (D): N 128.415 128.415 125.598 2.817 RESID 57 (D): HA 4.783 4.783 4.915 -0.132 RESID 57 (D): C 176.341 176.341 175.594 0.747 RESID 57 (D): CA 52.988 52.988 53.517 -0.530 RESID 57 (D): CB 41.837 41.837 43.169 -1.332 RESID 57 (D): H 8.657 8.657 8.168 0.489 RESID 58 (T): N 114.950 114.950 118.085 -3.135 RESID 58 (T): HA 4.425 4.425 4.196 0.229 RESID 58 (T): C 172.734 172.734 174.613 -1.879 RESID 58 (T): CA 61.488 61.488 60.953 0.535 RESID 58 (T): CB 71.398 71.398 70.213 1.185 RESID 58 (T): H 7.369 7.369 7.894 -0.525 RESID 59 (A): N 123.940 123.940 121.113 2.827 RESID 59 (A): HA 4.764 4.764 4.247 0.517 RESID 59 (A): C 179.480 179.480 178.397 1.083 RESID 59 (A): CA 51.422 51.422 52.241 -0.819 RESID 59 (A): CB 20.796 20.796 19.246 1.550 RESID 59 (A): H 8.329 8.329 8.416 -0.087 RESID 60 (G): N 112.527 112.527 108.687 3.840 RESID 60 (G): C 174.938 174.938 173.423 1.515 RESID 60 (G): CA 46.057 46.057 44.977 1.080 RESID 60 (G): H 9.397 9.397 8.576 0.821 RESID 61 (Q): N 120.877 120.877 121.445 -0.568 RESID 61 (Q): HA 4.422 4.422 4.014 0.408 RESID 61 (Q): C 176.298 176.298 173.903 2.395 RESID 61 (Q): CA 56.355 56.355 56.805 -0.450 RESID 61 (Q): CB 29.438 29.438 28.578 0.860 RESID 61 (Q): H 8.237 8.237 8.396 -0.159 RESID 62 (E): N 123.751 123.751 122.797 0.954 RESID 62 (E): HA 4.208 4.208 4.608 -0.400 RESID 62 (E): C 177.032 177.032 174.549 2.483 RESID 62 (E): CA 57.801 57.801 55.779 2.022 RESID 62 (E): CB 29.834 29.834 30.094 -0.260 RESID 62 (E): H 8.738 8.738 8.564 0.174 RESID 63 (E): N 121.861 121.861 119.406 2.455 RESID 63 (E): HA 4.228 4.228 4.510 -0.282 RESID 63 (E): C 176.145 176.145 175.974 0.171 RESID 63 (E): CA 57.026 57.026 56.197 0.829 RESID 63 (E): CB 30.231 30.231 29.695 0.536 RESID 63 (E): H 8.607 8.607 8.676 -0.069 RESID 64 (Y): N 121.801 121.801 121.421 0.380 RESID 64 (Y): HA 4.587 4.587 4.641 -0.054 RESID 64 (Y): C 175.965 175.965 176.009 -0.044 RESID 64 (Y): CA 58.160 58.160 55.977 2.183 RESID 64 (Y): CB 38.288 38.288 37.830 0.458 RESID 64 (Y): H 8.225 8.225 7.581 0.644 RESID 65 (S): N 120.137 120.137 116.595 3.542 RESID 65 (S): HA 4.269 4.269 4.123 0.146 RESID 65 (S): C 174.912 174.912 176.198 -1.286 RESID 65 (S): CA 58.755 58.755 61.218 -2.462 RESID 65 (S): CB 63.755 63.755 62.687 1.068 RESID 65 (S): H 7.884 7.884 8.400 -0.516 RESID 66 (A): N 127.848 127.848 124.898 2.950 RESID 66 (A): HA 4.193 4.193 3.976 0.217 RESID 66 (A): C 179.820 179.820 179.410 0.410 RESID 66 (A): CA 54.595 54.595 54.708 -0.113 RESID 66 (A): CB 18.264 18.264 18.024 0.239 RESID 66 (A): H 8.706 8.706 8.401 0.305 RESID 67 (M): N 118.448 118.448 115.768 2.680 RESID 67 (M): HA 4.271 4.271 4.158 0.113 RESID 67 (M): C 177.098 177.098 177.829 -0.731 RESID 67 (M): CA 56.915 56.915 55.047 1.868 RESID 67 (M): CB 32.031 32.031 31.190 0.841 RESID 67 (M): H 8.007 8.007 7.351 0.656 RESID 68 (R): N 121.351 121.351 121.552 -0.201 RESID 68 (R): HA 3.793 3.793 4.052 -0.259 RESID 68 (R): C 177.730 177.730 178.475 -0.745 RESID 68 (R): CA 59.093 59.093 60.234 -1.141 RESID 68 (R): CB 30.118 30.118 30.237 -0.119 RESID 68 (R): H 7.761 7.761 8.270 -0.509 RESID 69 (D): N 119.938 119.938 118.290 1.648 RESID 69 (D): HA 4.286 4.286 4.444 -0.158 RESID 69 (D): C 177.998 177.998 178.175 -0.177 RESID 69 (D): CA 57.555 57.555 57.717 -0.162 RESID 69 (D): CB 40.401 40.401 40.429 -0.028 RESID 69 (D): H 8.077 8.077 7.959 0.118 RESID 70 (Q): N 119.151 119.151 120.195 -1.044 RESID 70 (Q): HA 4.050 4.050 4.030 0.020 RESID 70 (Q): C 178.837 178.837 178.193 0.644 RESID 70 (Q): CA 58.920 58.920 59.069 -0.149 RESID 70 (Q): CB 28.063 28.063 28.221 -0.158 RESID 70 (Q): H 7.789 7.789 7.183 0.606 RESID 71 (Y): N 119.847 119.847 118.831 1.016 RESID 71 (Y): HA 4.548 4.548 4.309 0.239 RESID 71 (Y): C 178.680 178.680 178.738 -0.058 RESID 71 (Y): CA 58.785 58.785 60.024 -1.239 RESID 71 (Y): CB 36.986 36.986 37.721 -0.735 RESID 71 (Y): H 8.131 8.131 7.594 0.537 RESID 72 (M): N 119.987 119.987 117.448 2.539 RESID 72 (M): HA 4.402 4.402 4.449 -0.047 RESID 72 (M): C 177.008 177.008 179.109 -2.101 RESID 72 (M): CA 59.028 59.028 59.644 -0.616 RESID 72 (M): CB 32.709 32.709 32.370 0.339 RESID 72 (M): H 8.380 8.380 7.711 0.669 RESID 73 (R): N 117.792 117.792 116.150 1.642 RESID 73 (R): HA 3.914 3.914 4.201 -0.287 RESID 73 (R): C 178.169 178.169 178.031 0.138 RESID 73 (R): CA 59.493 59.493 58.840 0.652 RESID 73 (R): CB 30.100 30.100 30.246 -0.146 RESID 73 (R): H 7.992 7.992 7.815 0.177 RESID 74 (T): N 110.012 110.012 107.344 2.668 RESID 74 (T): HA 4.242 4.242 4.477 -0.235 RESID 74 (T): C 175.640 175.640 174.720 0.920 RESID 74 (T): CA 62.863 62.863 62.048 0.815 RESID 74 (T): CB 69.808 69.808 70.226 -0.418 RESID 74 (T): H 7.718 7.718 7.622 0.096 RESID 75 (G): N 109.297 109.297 109.694 -0.397 RESID 75 (G): C 172.419 172.419 173.685 -1.266 RESID 75 (G): CA 46.504 46.504 44.029 2.475 RESID 75 (G): H 7.852 7.852 7.603 0.249 RESID 76 (E): N 122.399 122.399 123.328 -0.929 RESID 76 (E): HA 4.523 4.523 4.097 0.426 RESID 76 (E): C 176.409 176.409 176.484 -0.075 RESID 76 (E): CA 56.469 56.469 59.210 -2.741 RESID 76 (E): CB 32.049 32.049 30.287 1.762 RESID 76 (E): H 8.879 8.879 8.206 0.673 RESID 77 (G): N 102.282 102.282 104.229 -1.947 RESID 77 (G): C 170.803 170.803 171.898 -1.095 RESID 77 (G): CA 45.453 45.453 44.647 0.806 RESID 77 (G): H 7.192 7.192 7.315 -0.123 RESID 78 (F): N 122.648 122.648 116.336 6.312 RESID 78 (F): HA 5.448 5.448 5.155 0.293 RESID 78 (F): C 173.734 173.734 173.712 0.022 RESID 78 (F): CA 57.065 57.065 57.560 -0.495 RESID 78 (F): CB 42.997 42.997 44.135 -1.138 RESID 78 (F): H 8.224 8.224 8.134 0.090 RESID 79 (L): N 127.298 127.298 122.766 4.532 RESID 79 (L): HA 4.690 4.690 5.157 -0.467 RESID 79 (L): C 174.690 174.690 174.929 -0.239 RESID 79 (L): CA 53.981 53.981 53.956 0.025 RESID 79 (L): CB 43.058 43.058 46.103 -3.045 RESID 79 (L): H 9.189 9.189 9.179 0.010 RESID 80 (C): N 125.581 125.581 125.700 -0.119 RESID 80 (C): HA 4.689 4.689 4.871 -0.182 RESID 80 (C): C 172.664 172.664 173.701 -1.037 RESID 80 (C): CA 57.767 57.767 58.451 -0.684 RESID 80 (C): CB 27.397 27.397 28.388 -0.991 RESID 80 (C): H 8.720 8.720 9.387 -0.667 RESID 81 (V): N 127.252 127.252 127.224 0.028 RESID 81 (V): HA 4.983 4.983 4.772 0.211 RESID 81 (V): C 175.119 175.119 174.801 0.318 RESID 81 (V): CA 61.275 61.275 61.574 -0.299 RESID 81 (V): CB 33.407 33.407 32.374 1.033 RESID 81 (V): H 9.028 9.028 9.055 -0.027 RESID 82 (F): N 125.157 125.157 125.673 -0.516 RESID 82 (F): HA 4.992 4.992 5.168 -0.176 RESID 82 (F): C 171.162 171.162 173.046 -1.884 RESID 82 (F): CA 55.349 55.349 55.010 0.340 RESID 82 (F): CB 40.430 40.430 42.498 -2.068 RESID 82 (F): H 9.306 9.306 8.689 0.617 RESID 83 (A): N 122.321 122.321 125.380 -3.059 RESID 83 (A): HA 5.082 5.082 4.512 0.570 RESID 83 (A): C 179.267 179.267 178.496 0.771 RESID 83 (A): CA 49.635 49.635 50.313 -0.678 RESID 83 (A): CB 21.739 21.739 19.265 2.474 RESID 83 (A): H 8.692 8.692 8.447 0.245 RESID 84 (I): N 114.459 114.459 119.779 -5.320 RESID 84 (I): HA 4.054 4.054 3.496 0.558 RESID 84 (I): C 174.164 174.164 176.788 -2.624 RESID 84 (I): CA 63.169 63.169 64.237 -1.068 RESID 84 (I): CB 38.174 38.174 37.464 0.710 RESID 84 (I): H 8.461 8.461 7.478 0.983 RESID 85 (N): N 118.240 118.240 116.178 2.062 RESID 85 (N): HA 5.049 5.049 4.646 0.403 RESID 85 (N): C 174.583 174.583 175.225 -0.642 RESID 85 (N): CA 52.161 52.161 54.797 -2.636 RESID 85 (N): CB 38.132 38.132 38.293 -0.161 RESID 85 (N): H 7.906 7.906 8.553 -0.647 RESID 86 (N): N 120.345 120.345 119.049 1.296 RESID 86 (N): HA 5.080 5.080 4.962 0.118 RESID 86 (N): C 175.090 175.090 175.701 -0.611 RESID 86 (N): CA 52.041 52.041 52.571 -0.530 RESID 86 (N): CB 39.203 39.203 39.060 0.143 RESID 86 (N): H 7.931 7.931 7.476 0.455 RESID 87 (T): N 125.665 125.665 120.473 5.192 RESID 87 (T): HA 3.772 3.772 4.167 -0.395 RESID 87 (T): C 176.012 176.012 176.219 -0.207 RESID 87 (T): CA 66.753 66.753 66.098 0.655 RESID 87 (T): CB 68.400 68.400 69.154 -0.754 RESID 87 (T): H 9.272 9.272 8.519 0.753 RESID 88 (K): N 125.404 125.404 121.401 4.003 RESID 88 (K): HA 4.186 4.186 4.048 0.138 RESID 88 (K): C 178.027 178.027 178.260 -0.233 RESID 88 (K): CA 59.359 59.359 59.736 -0.377 RESID 88 (K): CB 31.292 31.292 32.131 -0.839 RESID 88 (K): H 8.456 8.456 8.373 0.083 RESID 89 (S): N 115.491 115.491 115.065 0.426 RESID 89 (S): HA 4.188 4.188 4.490 -0.302 RESID 89 (S): C 175.751 175.751 176.503 -0.752 RESID 89 (S): CA 61.751 61.751 61.724 0.027 RESID 89 (S): CB 63.530 63.530 63.062 0.468 RESID 89 (S): H 7.970 7.970 7.766 0.204 RESID 90 (F): N 125.899 125.899 121.248 4.651 RESID 90 (F): HA 4.037 4.037 4.076 -0.039 RESID 90 (F): C 177.267 177.267 176.886 0.381 RESID 90 (F): CA 59.688 59.688 60.390 -0.702 RESID 90 (F): CB 40.175 40.175 38.918 1.257 RESID 90 (F): H 7.419 7.419 7.883 -0.464 RESID 91 (E): N 122.834 122.834 117.302 5.532 RESID 91 (E): HA 3.787 3.787 3.860 -0.073 RESID 91 (E): C 179.628 179.628 178.025 1.603 RESID 91 (E): CA 59.004 59.004 59.053 -0.049 RESID 91 (E): CB 29.261 29.261 29.450 -0.189 RESID 91 (E): H 8.449 8.449 7.821 0.628 RESID 92 (D): N 118.617 118.617 120.384 -1.767 RESID 92 (D): HA 4.553 4.553 4.427 0.126 RESID 92 (D): C 177.582 177.582 178.510 -0.928 RESID 92 (D): CA 56.171 56.171 56.670 -0.499 RESID 92 (D): CB 41.184 41.184 40.270 0.914 RESID 92 (D): H 8.492 8.492 7.660 0.832 RESID 93 (I): N 121.939 121.939 117.737 4.202 RESID 93 (I): HA 3.954 3.954 3.967 -0.013 RESID 93 (I): C 177.442 177.442 177.799 -0.357 RESID 93 (I): CA 62.370 62.370 62.553 -0.183 RESID 93 (I): CB 34.570 34.570 36.235 -1.665 RESID 93 (I): H 7.583 7.583 7.647 -0.064 RESID 94 (H): N 118.387 118.387 119.606 -1.219 RESID 94 (H): HA 4.273 4.273 4.282 -0.009 RESID 94 (H): C 177.345 177.345 176.698 0.647 RESID 94 (H): CA 60.090 60.090 59.961 0.129 RESID 94 (H): CB 30.512 30.512 30.391 0.121 RESID 94 (H): H 7.799 7.799 7.336 0.463 RESID 95 (Q): N 117.673 117.673 118.868 -1.195 RESID 95 (Q): HA 3.941 3.941 3.843 0.098 RESID 95 (Q): C 179.155 179.155 178.406 0.749 RESID 95 (Q): CA 58.371 58.371 58.365 0.006 RESID 95 (Q): CB 27.807 27.807 27.825 -0.018 RESID 95 (Q): H 7.468 7.468 7.693 -0.225 RESID 96 (Y): N 120.407 120.407 120.354 0.053 RESID 96 (Y): HA 4.064 4.064 4.106 -0.042 RESID 96 (Y): C 177.660 177.660 178.022 -0.362 RESID 96 (Y): CA 62.847 62.847 60.989 1.859 RESID 96 (Y): CB 37.795 37.795 38.095 -0.300 RESID 96 (Y): H 7.600 7.600 8.547 -0.947 RESID 97 (R): N 119.974 119.974 119.210 0.764 RESID 97 (R): HA 3.616 3.616 3.677 -0.061 RESID 97 (R): C 177.618 177.618 178.344 -0.726 RESID 97 (R): CA 59.938 59.938 59.841 0.097 RESID 97 (R): CB 28.599 28.599 29.641 -1.042 RESID 97 (R): H 8.395 8.395 7.492 0.903 RESID 98 (E): N 118.351 118.351 118.422 -0.071 RESID 98 (E): HA 3.781 3.781 3.833 -0.052 RESID 98 (E): C 178.982 178.982 178.988 -0.006 RESID 98 (E): CA 58.900 58.900 59.625 -0.725 RESID 98 (E): CB 29.435 29.435 28.811 0.624 RESID 98 (E): H 7.970 7.970 7.448 0.522 RESID 99 (Q): N 121.350 121.350 118.016 3.334 RESID 99 (Q): HA 3.946 3.946 4.026 -0.080 RESID 99 (Q): C 177.701 177.701 178.512 -0.811 RESID 99 (Q): CA 59.037 59.037 59.004 0.033 RESID 99 (Q): CB 27.938 27.938 28.120 -0.182 RESID 99 (Q): H 7.907 7.907 7.517 0.390 RESID 100 (I): N 121.310 121.310 120.049 1.261 RESID 100 (I): HA 3.177 3.177 3.395 -0.218 RESID 100 (I): C 177.199 177.199 178.313 -1.114 RESID 100 (I): CA 65.682 65.682 64.736 0.946 RESID 100 (I): CB 37.874 37.874 37.306 0.568 RESID 100 (I): H 7.920 7.920 7.056 0.864 RESID 101 (K): N 118.584 118.584 119.759 -1.175 RESID 101 (K): HA 3.951 3.951 4.071 -0.120 RESID 101 (K): C 179.476 179.476 179.244 0.232 RESID 101 (K): CA 59.571 59.571 59.713 -0.142 RESID 101 (K): CB 32.227 32.227 31.895 0.332 RESID 101 (K): H 7.782 7.782 7.657 0.125 RESID 102 (R): N 119.152 119.152 119.096 0.056 RESID 102 (R): HA 4.082 4.082 3.919 0.163 RESID 102 (R): C 179.582 179.582 178.656 0.926 RESID 102 (R): CA 58.946 58.946 59.397 -0.451 RESID 102 (R): CB 30.097 30.097 30.219 -0.122 RESID 102 (R): H 7.777 7.777 7.478 0.299 RESID 103 (V): N 119.544 119.544 118.996 0.548 RESID 103 (V): HA 3.837 3.837 3.662 0.175 RESID 103 (V): C 177.919 177.919 178.237 -0.318 RESID 103 (V): CA 65.393 65.393 65.738 -0.345 RESID 103 (V): CB 31.599 31.599 31.517 0.083 RESID 103 (V): H 8.282 8.282 7.744 0.538 RESID 104 (K): N 117.592 117.592 117.855 -0.263 RESID 104 (K): HA 4.269 4.269 4.102 0.167 RESID 104 (K): C 175.878 175.878 176.714 -0.836 RESID 104 (K): CA 54.797 54.797 57.011 -2.214 RESID 104 (K): CB 30.687 30.687 31.993 -1.306 RESID 104 (K): H 8.117 8.117 8.273 -0.156 RESID 105 (D): N 122.118 122.118 117.445 4.673 RESID 105 (D): HA 4.306 4.306 4.376 -0.070 RESID 105 (D): C 174.496 174.496 175.013 -0.517 RESID 105 (D): CA 54.442 54.442 55.257 -0.815 RESID 105 (D): CB 39.792 39.792 39.523 0.269 RESID 105 (D): H 7.958 7.958 7.880 0.078 RESID 106 (S): N 110.372 110.372 112.022 -1.650 RESID 106 (S): HA 4.565 4.565 4.477 0.088 RESID 106 (S): C 172.985 172.985 173.943 -0.958 RESID 106 (S): CA 56.779 56.779 57.990 -1.211 RESID 106 (S): CB 65.259 65.259 64.466 0.793 RESID 106 (S): H 7.539 7.539 7.741 -0.202 RESID 107 (D): N 123.301 123.301 124.095 -0.794 RESID 107 (D): HA 4.665 4.665 4.384 0.281 RESID 107 (D): C 176.066 176.066 175.514 0.552 RESID 107 (D): CA 54.267 54.267 55.985 -1.718 RESID 107 (D): CB 41.837 41.837 41.066 0.772 RESID 107 (D): H 8.385 8.385 8.630 -0.245 RESID 108 (D): N 122.347 122.347 121.301 1.046 RESID 108 (D): HA 4.882 4.882 4.521 0.361 RESID 108 (D): C 174.386 174.386 175.022 -0.636 RESID 108 (D): CA 53.143 53.143 54.595 -1.452 RESID 108 (D): CB 41.323 41.323 40.071 1.252 RESID 108 (D): H 8.404 8.404 8.138 0.266 RESID 109 (V): N 123.609 123.609 124.939 -1.330 RESID 109 (V): HA 4.337 4.337 4.309 0.028 RESID 109 (V): CA 58.984 58.984 58.512 0.472 RESID 109 (V): CB 34.932 34.932 35.315 -0.383 RESID 109 (V): H 7.649 7.649 7.627 0.022 RESID 110 (P): HA 4.430 4.430 4.577 -0.147 RESID 110 (P): C 175.942 175.942 175.498 0.444 RESID 110 (P): CA 63.872 63.872 63.267 0.605 RESID 110 (P): CB 32.120 32.120 30.595 1.525 RESID 111 (M): N 124.020 124.020 120.086 3.934 RESID 111 (M): HA 5.777 5.777 5.549 0.228 RESID 111 (M): C 173.737 173.737 174.086 -0.349 RESID 111 (M): CA 55.094 55.094 54.333 0.761 RESID 111 (M): CB 37.889 37.889 37.110 0.779 RESID 111 (M): H 8.274 8.274 7.780 0.494 RESID 112 (V): N 118.747 118.747 116.573 2.174 RESID 112 (V): HA 4.341 4.341 4.491 -0.150 RESID 112 (V): C 173.171 173.171 173.592 -0.421 RESID 112 (V): CA 60.943 60.943 60.456 0.487 RESID 112 (V): CB 37.030 37.030 36.775 0.255 RESID 112 (V): H 8.119 8.119 8.552 -0.433 RESID 113 (L): N 129.931 129.931 128.239 1.692 RESID 113 (L): HA 5.157 5.157 5.129 0.028 RESID 113 (L): C 173.496 173.496 175.299 -1.803 RESID 113 (L): CA 53.828 53.828 53.385 0.443 RESID 113 (L): CB 43.876 43.876 43.298 0.578 RESID 113 (L): H 8.918 8.918 8.077 0.841 RESID 114 (V): N 129.371 129.371 127.113 2.258 RESID 114 (V): HA 5.117 5.117 5.014 0.103 RESID 114 (V): C 173.667 173.667 175.711 -2.044 RESID 114 (V): CA 60.124 60.124 60.414 -0.290 RESID 114 (V): CB 35.225 35.225 33.512 1.713 RESID 114 (V): H 9.173 9.173 9.077 0.096 RESID 115 (G): N 115.789 115.789 111.849 3.940 RESID 115 (G): C 171.603 171.603 173.739 -2.136 RESID 115 (G): CA 45.256 45.256 43.825 1.431 RESID 115 (G): H 8.046 8.046 8.545 -0.499 RESID 116 (N): N 122.349 122.349 123.602 -1.253 RESID 116 (N): HA 5.620 5.620 4.669 0.951 RESID 116 (N): C 174.732 174.732 175.146 -0.414 RESID 116 (N): CA 51.492 51.492 52.727 -1.235 RESID 116 (N): CB 41.323 41.323 39.993 1.330 RESID 116 (N): H 8.756 8.756 7.741 1.015 RESID 117 (K): N 113.297 113.297 114.971 -1.674 RESID 117 (K): HA 4.280 4.280 3.981 0.299 RESID 117 (K): C 177.324 177.324 175.052 2.272 RESID 117 (K): CA 57.273 57.273 57.357 -0.084 RESID 117 (K): CB 29.775 29.775 30.232 -0.457 RESID 117 (K): H 7.342 7.342 8.829 -1.487 RESID 118 (C): N 115.340 115.340 117.315 -1.975 RESID 118 (C): HA 4.292 4.292 4.448 -0.156 RESID 118 (C): C 173.325 173.325 175.246 -1.921 RESID 118 (C): CA 60.698 60.698 59.235 1.463 RESID 118 (C): CB 26.387 26.387 28.327 -1.940 RESID 118 (C): H 8.763 8.763 8.684 0.079 RESID 119 (D): N 118.603 118.603 120.393 -1.790 RESID 119 (D): HA 4.476 4.476 4.462 0.014 RESID 119 (D): C 175.464 175.464 176.116 -0.652 RESID 119 (D): CA 53.951 53.951 56.086 -2.135 RESID 119 (D): CB 41.323 41.323 40.970 0.353 RESID 119 (D): H 8.613 8.613 8.507 0.106 RESID 120 (L): N 122.098 122.098 117.833 4.265 RESID 120 (L): HA 4.241 4.241 4.300 -0.059 RESID 120 (L): C 176.420 176.420 176.375 0.045 RESID 120 (L): CA 54.723 54.723 54.873 -0.150 RESID 120 (L): CB 41.837 41.837 42.349 -0.512 RESID 120 (L): H 7.802 7.802 7.632 0.170 RESID 121 (A): N 123.959 123.959 120.865 3.094 RESID 121 (A): HA 4.214 4.214 4.505 -0.291 RESID 121 (A): C 178.717 178.717 176.682 2.035 RESID 121 (A): CA 53.179 53.179 51.734 1.445 RESID 121 (A): CB 18.871 18.871 19.118 -0.247 RESID 121 (A): H 8.160 8.160 8.346 -0.186 RESID 122 (A): N 123.078 123.078 122.399 0.679 RESID 122 (A): HA 4.524 4.524 4.552 -0.028 RESID 122 (A): C 175.272 175.272 175.650 -0.378 RESID 122 (A): CA 51.259 51.259 51.374 -0.116 RESID 122 (A): CB 17.623 17.623 19.645 -2.022 RESID 122 (A): H 7.698 7.698 8.199 -0.501 RESID 123 (R): N 121.454 121.454 119.453 2.001 RESID 123 (R): HA 4.093 4.093 4.877 -0.784 RESID 123 (R): C 176.271 176.271 176.242 0.029 RESID 123 (R): CA 55.596 55.596 55.343 0.253 RESID 123 (R): CB 32.696 32.696 31.578 1.117 RESID 123 (R): H 7.992 7.992 7.836 0.156 RESID 124 (T): N 115.617 115.617 113.598 2.019 RESID 124 (T): HA 4.564 4.564 4.420 0.144 RESID 124 (T): C 174.119 174.119 175.249 -1.130 RESID 124 (T): CA 61.746 61.746 62.722 -0.976 RESID 124 (T): CB 69.094 69.094 70.491 -1.397 RESID 124 (T): H 9.145 9.145 8.865 0.280 RESID 125 (V): N 125.688 125.688 124.884 0.804 RESID 125 (V): HA 4.015 4.015 4.123 -0.108 RESID 125 (V): C 175.658 175.658 175.231 0.427 RESID 125 (V): CA 61.373 61.373 61.540 -0.167 RESID 125 (V): CB 33.147 33.147 31.267 1.881 RESID 125 (V): H 7.618 7.618 8.152 -0.534 RESID 126 (E): N 128.319 128.319 128.054 0.265 RESID 126 (E): HA 4.228 4.228 4.194 0.034 RESID 126 (E): C 177.986 177.986 176.771 1.215 RESID 126 (E): CA 56.323 56.323 56.352 -0.029 RESID 126 (E): CB 30.158 30.158 30.008 0.150 RESID 126 (E): H 8.727 8.727 8.394 0.333 RESID 127 (S): N 122.970 122.970 117.376 5.594 RESID 127 (S): HA 4.074 4.074 4.199 -0.125 RESID 127 (S): C 176.633 176.633 176.662 -0.029 RESID 127 (S): CA 62.598 62.598 61.446 1.152 RESID 127 (S): CB 62.511 62.511 63.285 -0.774 RESID 127 (S): H 9.421 9.421 8.710 0.711 RESID 128 (R): N 119.141 119.141 120.983 -1.842 RESID 128 (R): HA 4.028 4.028 4.099 -0.071 RESID 128 (R): C 177.739 177.739 178.376 -0.637 RESID 128 (R): CA 58.785 58.785 59.081 -0.296 RESID 128 (R): CB 29.752 29.752 29.250 0.502 RESID 128 (R): H 8.675 8.675 8.528 0.147 RESID 129 (Q): N 118.050 118.050 117.474 0.576 RESID 129 (Q): HA 4.091 4.091 3.980 0.111 RESID 129 (Q): C 179.009 179.009 177.809 1.200 RESID 129 (Q): CA 58.389 58.389 59.203 -0.814 RESID 129 (Q): CB 28.916 28.916 28.207 0.709 RESID 129 (Q): H 6.796 6.796 8.507 -1.711 RESID 130 (A): N 124.769 124.769 120.943 3.826 RESID 130 (A): HA 3.933 3.933 3.788 0.145 RESID 130 (A): C 178.155 178.155 179.726 -1.571 RESID 130 (A): CA 54.760 54.760 54.507 0.253 RESID 130 (A): CB 18.546 18.546 17.882 0.664 RESID 130 (A): H 7.017 7.017 7.344 -0.327 RESID 131 (Q): N 119.215 119.215 118.221 0.994 RESID 131 (Q): HA 3.720 3.720 3.951 -0.231 RESID 131 (Q): C 179.387 179.387 178.162 1.225 RESID 131 (Q): CA 58.815 58.815 58.498 0.317 RESID 131 (Q): CB 28.503 28.503 28.397 0.106 RESID 131 (Q): H 8.602 8.602 8.269 0.333 RESID 132 (D): N 121.298 121.298 120.374 0.924 RESID 132 (D): HA 4.371 4.371 4.379 -0.008 RESID 132 (D): C 178.855 178.855 178.253 0.602 RESID 132 (D): CA 57.425 57.425 57.172 0.253 RESID 132 (D): CB 40.860 40.860 40.757 0.103 RESID 132 (D): H 8.203 8.203 8.218 -0.015 RESID 133 (L): N 124.786 124.786 120.175 4.611 RESID 133 (L): HA 3.888 3.888 4.003 -0.115 RESID 133 (L): C 178.953 178.953 177.839 1.114 RESID 133 (L): CA 57.827 57.827 57.530 0.297 RESID 133 (L): CB 41.837 41.837 42.059 -0.223 RESID 133 (L): H 7.485 7.485 7.313 0.172 RESID 134 (A): N 123.038 123.038 121.757 1.281 RESID 134 (A): HA 3.783 3.783 4.015 -0.232 RESID 134 (A): C 179.902 179.902 179.458 0.444 RESID 134 (A): CA 55.832 55.832 55.477 0.355 RESID 134 (A): CB 18.120 18.120 18.332 -0.212 RESID 134 (A): H 8.426 8.426 7.703 0.723 RESID 135 (R): N 119.537 119.537 117.372 2.165 RESID 135 (R): HA 4.194 4.194 4.035 0.159 RESID 135 (R): C 180.037 180.037 178.460 1.577 RESID 135 (R): CA 59.331 59.331 58.988 0.343 RESID 135 (R): CB 29.864 29.864 30.171 -0.307 RESID 135 (R): H 8.459 8.459 8.347 0.112 RESID 136 (S): N 118.958 118.958 113.531 5.427 RESID 136 (S): HA 4.277 4.277 4.264 0.013 RESID 136 (S): C 176.127 176.127 175.411 0.716 RESID 136 (S): CA 61.509 61.509 60.472 1.037 RESID 136 (S): CB 62.529 62.529 63.013 -0.484 RESID 136 (S): H 7.944 7.944 7.670 0.274 RESID 137 (Y): N 121.309 121.309 118.854 2.455 RESID 137 (Y): HA 4.907 4.907 4.603 0.304 RESID 137 (Y): C 176.279 176.279 176.271 0.008 RESID 137 (Y): CA 54.737 54.737 56.994 -2.257 RESID 137 (Y): CB 38.830 38.830 38.716 0.114 RESID 137 (Y): H 7.623 7.623 7.384 0.239 RESID 138 (G): N 112.193 112.193 108.222 3.971 RESID 138 (G): C 175.077 175.077 174.525 0.552 RESID 138 (G): CA 46.439 46.439 45.629 0.810 RESID 138 (G): H 8.328 8.328 7.589 0.739 RESID 139 (I): N 114.227 114.227 116.279 -2.052 RESID 139 (I): HA 5.241 5.241 4.767 0.474 RESID 139 (I): CA 58.420 58.420 57.806 0.614 RESID 139 (I): CB 38.543 38.543 38.912 -0.369 RESID 139 (I): H 8.059 8.059 7.604 0.455 RESID 140 (P): HA 4.627 4.627 4.485 0.142 RESID 140 (P): C 174.570 174.570 175.360 -0.790 RESID 140 (P): CA 62.362 62.362 62.514 -0.152 RESID 140 (P): CB 33.057 33.057 32.509 0.548 RESID 141 (Y): N 121.135 121.135 120.013 1.122 RESID 141 (Y): HA 5.997 5.997 5.287 0.710 RESID 141 (Y): C 174.492 174.492 174.190 0.302 RESID 141 (Y): CA 54.912 54.912 56.624 -1.712 RESID 141 (Y): CB 40.972 40.972 40.205 0.767 RESID 141 (Y): H 8.252 8.252 8.339 -0.087 RESID 142 (I): N 131.362 131.362 127.847 3.515 RESID 142 (I): HA 3.948 3.948 4.241 -0.293 RESID 142 (I): C 172.977 172.977 174.356 -1.379 RESID 142 (I): CA 59.383 59.383 59.532 -0.149 RESID 142 (I): CB 42.260 42.260 41.482 0.778 RESID 142 (I): H 8.495 8.495 8.496 -0.001 RESID 143 (E): N 125.874 125.874 122.117 3.757 RESID 143 (E): HA 4.788 4.788 4.708 0.080 RESID 143 (E): C 176.128 176.128 175.385 0.743 RESID 143 (E): CA 55.647 55.647 55.359 0.287 RESID 143 (E): CB 29.727 29.727 32.366 -2.639 RESID 143 (E): H 7.827 7.827 8.466 -0.638 RESID 144 (T): N 113.629 113.629 113.344 0.285 RESID 144 (T): HA 5.081 5.081 5.297 -0.216 RESID 144 (T): C 176.136 176.136 173.118 3.018 RESID 144 (T): CA 59.464 59.464 59.873 -0.409 RESID 144 (T): CB 73.639 73.639 71.414 2.225 RESID 144 (T): H 8.800 8.800 8.651 0.149 RESID 145 (S): N 113.706 113.706 114.874 -1.168 RESID 145 (S): HA 4.883 4.883 5.011 -0.128 RESID 145 (S): C 175.707 175.707 174.033 1.674 RESID 145 (S): CA 57.438 57.438 57.390 0.048 RESID 145 (S): CB 64.470 64.470 65.423 -0.953 RESID 145 (S): H 8.807 8.807 8.259 0.548 RESID 146 (A): N 133.500 133.500 128.048 5.452 RESID 146 (A): HA 3.890 3.890 4.026 -0.136 RESID 146 (A): C 175.632 175.632 178.022 -2.390 RESID 146 (A): CA 54.416 54.416 55.203 -0.786 RESID 146 (A): CB 18.605 18.605 18.759 -0.154 RESID 146 (A): H 9.134 9.134 8.676 0.458 RESID 147 (K): N 117.223 117.223 117.748 -0.525 RESID 147 (K): HA 2.616 2.616 4.352 -1.736 RESID 147 (K): C 177.045 177.045 177.108 -0.063 RESID 147 (K): CA 58.119 58.119 58.744 -0.625 RESID 147 (K): CB 33.956 33.956 32.075 1.881 RESID 147 (K): H 7.042 7.042 8.298 -1.256 RESID 148 (T): N 107.404 107.404 108.015 -0.611 RESID 148 (T): HA 4.157 4.157 4.203 -0.046 RESID 148 (T): C 175.979 175.979 174.916 1.063 RESID 148 (T): CA 61.489 61.489 62.944 -1.455 RESID 148 (T): CB 69.911 69.911 68.798 1.113 RESID 148 (T): H 7.721 7.721 7.762 -0.041 RESID 149 (R): N 119.268 119.268 120.549 -1.281 RESID 149 (R): HA 3.476 3.476 3.984 -0.508 RESID 149 (R): C 175.481 175.481 173.950 1.531 RESID 149 (R): CA 59.653 59.653 56.960 2.693 RESID 149 (R): CB 30.445 30.445 28.369 2.076 RESID 149 (R): H 7.814 7.814 8.078 -0.264 RESID 150 (Q): N 125.391 125.391 122.411 2.980 RESID 150 (Q): HA 4.065 4.065 4.524 -0.459 RESID 150 (Q): C 177.007 177.007 175.856 1.151 RESID 150 (Q): CA 57.433 57.433 55.065 2.368 RESID 150 (Q): CB 28.472 28.472 30.866 -2.394 RESID 150 (Q): H 7.833 7.833 7.711 0.122 RESID 151 (G): N 116.380 116.380 114.523 1.857 RESID 151 (G): C 173.581 173.581 174.803 -1.222 RESID 151 (G): CA 46.945 46.945 46.467 0.478 RESID 151 (G): H 8.936 8.936 9.040 -0.104 RESID 152 (V): N 121.822 121.822 119.686 2.136 RESID 152 (V): HA 3.221 3.221 3.659 -0.438 RESID 152 (V): C 177.006 177.006 177.897 -0.891 RESID 152 (V): CA 68.314 68.314 65.276 3.038 RESID 152 (V): CB 31.473 31.473 31.689 -0.216 RESID 152 (V): H 7.099 7.099 8.031 -0.932 RESID 153 (E): N 118.087 118.087 118.287 -0.200 RESID 153 (E): HA 3.305 3.305 3.804 -0.499 RESID 153 (E): C 177.163 177.163 178.546 -1.383 RESID 153 (E): CA 60.407 60.407 59.639 0.768 RESID 153 (E): CB 28.787 28.787 28.675 0.112 RESID 153 (E): H 8.271 8.271 8.728 -0.457 RESID 154 (D): N 117.624 117.624 119.408 -1.784 RESID 154 (D): HA 4.205 4.205 4.585 -0.380 RESID 154 (D): C 179.366 179.366 177.950 1.416 RESID 154 (D): CA 57.288 57.288 57.499 -0.211 RESID 154 (D): CB 40.040 40.040 40.705 -0.665 RESID 154 (D): H 8.145 8.145 8.549 -0.404 RESID 155 (A): N 125.270 125.270 121.665 3.605 RESID 155 (A): HA 3.749 3.749 4.081 -0.332 RESID 155 (A): C 177.684 177.684 179.565 -1.881 RESID 155 (A): CA 56.295 56.295 54.655 1.640 RESID 155 (A): CB 17.397 17.397 18.399 -1.002 RESID 155 (A): H 8.603 8.603 7.440 1.163 RESID 156 (F): N 113.772 113.772 118.332 -4.560 RESID 156 (F): HA 3.912 3.912 4.058 -0.146 RESID 156 (F): C 177.975 177.975 177.829 0.146 RESID 156 (F): CA 62.851 62.851 62.428 0.423 RESID 156 (F): CB 39.472 39.472 38.731 0.741 RESID 156 (F): H 7.236 7.236 7.501 -0.265 RESID 157 (Y): N 120.499 120.499 116.957 3.542 RESID 157 (Y): HA 4.355 4.355 4.167 0.188 RESID 157 (Y): C 179.097 179.097 178.455 0.642 RESID 157 (Y): CA 58.309 58.309 60.497 -2.188 RESID 157 (Y): CB 35.012 35.012 37.289 -2.277 RESID 157 (Y): H 9.573 9.573 8.641 0.932 RESID 158 (T): N 118.206 118.206 115.427 2.779 RESID 158 (T): HA 3.903 3.903 3.956 -0.053 RESID 158 (T): C 175.656 175.656 176.103 -0.447 RESID 158 (T): CA 67.484 67.484 67.056 0.428 RESID 158 (T): CB 67.819 67.819 68.722 -0.903 RESID 158 (T): H 8.538 8.538 7.572 0.966 RESID 159 (L): N 122.864 122.864 122.480 0.384 RESID 159 (L): HA 3.871 3.871 4.041 -0.170 RESID 159 (L): C 177.513 177.513 178.313 -0.800 RESID 159 (L): CA 57.991 57.991 57.995 -0.004 RESID 159 (L): CB 40.181 40.181 40.978 -0.797 RESID 159 (L): H 7.232 7.232 7.775 -0.543 RESID 160 (V): N 120.322 120.322 118.800 1.522 RESID 160 (V): HA 3.045 3.045 3.345 -0.300 RESID 160 (V): C 177.474 177.474 178.490 -1.016 RESID 160 (V): CA 67.389 67.389 66.169 1.220 RESID 160 (V): CB 30.944 30.944 30.432 0.512 RESID 160 (V): H 7.517 7.517 7.508 0.009 RESID 161 (R): N 120.151 120.151 119.162 0.989 RESID 161 (R): HA 3.772 3.772 3.961 -0.189 RESID 161 (R): C 179.030 179.030 178.980 0.050 RESID 161 (R): CA 60.935 60.935 59.710 1.225 RESID 161 (R): CB 29.586 29.586 29.880 -0.293 RESID 161 (R): H 8.044 8.044 7.696 0.348 RESID 162 (E): N 119.201 119.201 120.059 -0.858 RESID 162 (E): HA 4.050 4.050 4.136 -0.086 RESID 162 (E): C 179.805 179.805 179.139 0.666 RESID 162 (E): CA 58.867 58.867 59.193 -0.326 RESID 162 (E): CB 30.330 30.330 29.208 1.122 RESID 162 (E): H 8.171 8.171 7.589 0.582 RESID 163 (I): N 123.244 123.244 120.010 3.234 RESID 163 (I): HA 3.583 3.583 3.682 -0.099 RESID 163 (I): C 178.906 178.906 178.551 0.355 RESID 163 (I): CA 66.023 66.023 65.187 0.836 RESID 163 (I): CB 38.204 38.204 37.660 0.544 RESID 163 (I): H 8.174 8.174 8.025 0.149 RESID 164 (R): N 119.842 119.842 118.790 1.052 RESID 164 (R): HA 4.140 4.140 4.058 0.082 RESID 164 (R): C 177.532 177.532 178.290 -0.758 RESID 164 (R): CA 58.944 58.944 58.916 0.028 RESID 164 (R): CB 31.206 31.206 29.689 1.517 RESID 164 (R): H 8.405 8.405 8.038 0.367 RESID 165 (Q): N 116.762 116.762 115.936 0.826 RESID 165 (Q): HA 4.343 4.343 4.188 0.155 RESID 165 (Q): C 175.218 175.218 176.626 -1.408 RESID 165 (Q): CA 56.100 56.100 57.281 -1.181 RESID 165 (Q): CB 29.236 29.236 28.901 0.335 RESID 165 (Q): H 7.646 7.646 7.711 -0.065 N HA C CA CB H RESID 3 (E): 3.572 0.912 -0.177 -2.468 1.470 -0.184 RESID 4 (Y): -3.061 0.449 -0.922 0.140 2.131 0.490 RESID 5 (K): -0.908 0.678 0.119 -1.087 0.092 0.276 RESID 6 (L): 0.401 0.630 0.335 -1.780 -0.505 0.039 RESID 7 (V): -2.282 0.628 -0.876 ----- 2.578 0.288 RESID 8 (V): 0.909 0.160 -0.047 0.029 0.719 0.607 RESID 9 (V): 5.470 0.135 -1.455 -0.015 1.476 0.357 RESID 10 (G): 0.844 ----- 0.055 -2.287 ----- -1.013 RESID 11 (A): 1.298 -0.094 1.527 0.284 -0.727 1.399 RESID 12 (G): 1.518 ----- 2.418 1.264 ----- -0.013 RESID 13 (G): 6.764 ----- 1.138 1.069 ----- 1.104 RESID 14 (V): -1.047 -0.420 -1.662 2.115 -1.333 -0.187 RESID 15 (G): 1.476 ----- -2.109 0.765 ----- 0.020 RESID 16 (K): 3.915 -0.358 1.196 1.448 -2.366 0.782 RESID 17 (S): 6.354 0.078 -0.723 -0.873 -1.376 1.134 RESID 18 (A): 1.872 -0.099 1.413 -0.231 0.417 1.005 RESID 19 (L): 3.003 -0.100 -1.906 0.650 1.195 1.000 RESID 20 (T): 2.340 -0.633 -0.640 1.026 -0.850 -0.575 RESID 21 (I): 1.300 -0.116 -2.440 -0.339 -0.949 0.783 RESID 22 (Q): 2.885 0.284 0.634 0.129 1.320 0.031 RESID 23 (L): 4.647 -0.201 1.335 2.905 0.085 0.472 RESID 24 (I): -1.357 -0.372 -0.717 0.102 -1.584 0.747 RESID 25 (Q): -1.324 0.424 0.115 -1.489 0.455 0.555 RESID 26 (N): 1.362 0.251 0.719 -0.028 0.474 -0.300 RESID 27 (H): -1.242 0.089 -0.447 -0.689 1.767 -0.878 RESID 28 (F): 2.697 0.555 0.897 -4.421 0.522 -0.178 RESID 29 (V): 12.924 0.212 -0.155 -1.374 -1.228 -0.042 RESID 30 (D): -2.244 -0.702 0.124 -0.871 -0.057 -1.468 RESID 31 (E): -2.760 -0.202 -0.273 0.218 2.740 -0.507 RESID 32 (Y): 4.217 -0.380 0.038 -0.150 -1.028 0.765 RESID 33 (D): 3.786 -0.014 ----- 0.171 -1.590 -0.153 RESID 34 (P): ----- -0.261 0.247 0.465 -0.420 ----- RESID 35 (S): 4.711 0.274 1.074 -0.683 1.627 -0.226 RESID 36 (I): 8.837 -0.284 1.022 2.199 -0.836 0.434 RESID 37 (E): 3.671 0.143 3.070 -0.561 0.590 -0.403 RESID 38 (D): 7.122 0.470 0.619 -1.191 1.569 -0.096 RESID 39 (S): 1.975 0.253 -0.182 -0.801 0.279 0.519 RESID 40 (Y): -0.067 -0.064 -0.123 0.293 -0.760 0.044 RESID 41 (R): 2.910 0.822 1.356 -1.276 1.581 -0.407 RESID 42 (K): -0.520 -0.113 -0.994 1.214 2.087 -0.066 RESID 43 (Q): 4.054 0.720 0.455 0.229 0.051 0.224 RESID 44 (V): 1.535 0.084 -0.133 -0.085 0.128 0.738 RESID 45 (V): 1.541 0.132 0.143 0.303 1.189 -0.234 RESID 46 (I): -1.001 -0.236 0.401 0.070 0.173 0.276 RESID 47 (D): 4.722 -0.094 -0.367 0.602 -1.112 0.421 RESID 48 (G): -0.897 ----- -0.467 -0.345 ----- -0.242 RESID 49 (E): 3.798 0.118 0.213 -0.436 -0.323 0.127 RESID 50 (T): 3.945 0.284 -0.740 -0.683 -0.583 0.358 RESID 51 (C): -0.671 -0.008 -2.358 -1.839 -0.316 0.439 RESID 52 (L): -0.195 0.244 -0.690 -1.246 0.971 0.239 RESID 53 (L): -0.019 0.139 -0.654 -0.384 -0.952 -0.351 RESID 54 (D): -0.072 0.066 -0.247 0.652 1.236 0.137 RESID 55 (I): -0.434 0.470 0.119 0.829 2.870 1.030 RESID 56 (L): 1.454 0.110 -0.109 -0.334 -2.550 0.346 RESID 57 (D): 2.817 -0.132 0.747 -0.530 -1.332 0.489 RESID 58 (T): -3.135 0.229 -1.879 0.535 1.185 -0.525 RESID 59 (A): 2.827 0.517 1.083 -0.819 1.550 -0.087 RESID 60 (G): 3.840 ----- 1.515 1.080 ----- 0.821 RESID 61 (Q): -0.568 0.408 2.395 -0.450 0.860 -0.159 RESID 62 (E): 0.954 -0.400 2.483 2.022 -0.260 0.174 RESID 63 (E): 2.455 -0.282 0.171 0.829 0.536 -0.069 RESID 64 (Y): 0.380 -0.054 -0.044 2.183 0.458 0.644 RESID 65 (S): 3.542 0.146 -1.286 -2.462 1.068 -0.516 RESID 66 (A): 2.950 0.217 0.410 -0.113 0.239 0.305 RESID 67 (M): 2.680 0.113 -0.731 1.868 0.841 0.656 RESID 68 (R): -0.201 -0.259 -0.745 -1.141 -0.119 -0.509 RESID 69 (D): 1.648 -0.158 -0.177 -0.162 -0.028 0.118 RESID 70 (Q): -1.044 0.020 0.644 -0.149 -0.158 0.606 RESID 71 (Y): 1.016 0.239 -0.058 -1.239 -0.735 0.537 RESID 72 (M): 2.539 -0.047 -2.101 -0.616 0.339 0.669 RESID 73 (R): 1.642 -0.287 0.138 0.652 -0.146 0.177 RESID 74 (T): 2.668 -0.235 0.920 0.815 -0.418 0.096 RESID 75 (G): -0.397 ----- -1.266 2.475 ----- 0.249 RESID 76 (E): -0.929 0.426 -0.075 -2.741 1.762 0.673 RESID 77 (G): -1.947 ----- -1.095 0.806 ----- -0.123 RESID 78 (F): 6.312 0.293 0.022 -0.495 -1.138 0.090 RESID 79 (L): 4.532 -0.467 -0.239 0.025 -3.045 0.010 RESID 80 (C): -0.119 -0.182 -1.037 -0.684 -0.991 -0.667 RESID 81 (V): 0.028 0.211 0.318 -0.299 1.033 -0.027 RESID 82 (F): -0.516 -0.176 -1.884 0.340 -2.068 0.617 RESID 83 (A): -3.059 0.570 0.771 -0.678 2.474 0.245 RESID 84 (I): -5.320 0.558 -2.624 -1.068 0.710 0.983 RESID 85 (N): 2.062 0.403 -0.642 -2.636 -0.161 -0.647 RESID 86 (N): 1.296 0.118 -0.611 -0.530 0.143 0.455 RESID 87 (T): 5.192 -0.395 -0.207 0.655 -0.754 0.753 RESID 88 (K): 4.003 0.138 -0.233 -0.377 -0.839 0.083 RESID 89 (S): 0.426 -0.302 -0.752 0.027 0.468 0.204 RESID 90 (F): 4.651 -0.039 0.381 -0.702 1.257 -0.464 RESID 91 (E): 5.532 -0.073 1.603 -0.049 -0.189 0.628 RESID 92 (D): -1.767 0.126 -0.928 -0.499 0.914 0.832 RESID 93 (I): 4.202 -0.013 -0.357 -0.183 -1.665 -0.064 RESID 94 (H): -1.219 -0.009 0.647 0.129 0.121 0.463 RESID 95 (Q): -1.195 0.098 0.749 0.006 -0.018 -0.225 RESID 96 (Y): 0.053 -0.042 -0.362 1.859 -0.300 -0.947 RESID 97 (R): 0.764 -0.061 -0.726 0.097 -1.042 0.903 RESID 98 (E): -0.071 -0.052 -0.006 -0.725 0.624 0.522 RESID 99 (Q): 3.334 -0.080 -0.811 0.033 -0.182 0.390 RESID 100 (I): 1.261 -0.218 -1.114 0.946 0.568 0.864 RESID 101 (K): -1.175 -0.120 0.232 -0.142 0.332 0.125 RESID 102 (R): 0.056 0.163 0.926 -0.451 -0.122 0.299 RESID 103 (V): 0.548 0.175 -0.318 -0.345 0.083 0.538 RESID 104 (K): -0.263 0.167 -0.836 -2.214 -1.306 -0.156 RESID 105 (D): 4.673 -0.070 -0.517 -0.815 0.269 0.078 RESID 106 (S): -1.650 0.088 -0.958 -1.211 0.793 -0.202 RESID 107 (D): -0.794 0.281 0.552 -1.718 0.772 -0.245 RESID 108 (D): 1.046 0.361 -0.636 -1.452 1.252 0.266 RESID 109 (V): -1.330 0.028 ----- 0.472 -0.383 0.022 RESID 110 (P): ----- -0.147 0.444 0.605 1.525 ----- RESID 111 (M): 3.934 0.228 -0.349 0.761 0.779 0.494 RESID 112 (V): 2.174 -0.150 -0.421 0.487 0.255 -0.433 RESID 113 (L): 1.692 0.028 -1.803 0.443 0.578 0.841 RESID 114 (V): 2.258 0.103 -2.044 -0.290 1.713 0.096 RESID 115 (G): 3.940 ----- -2.136 1.431 ----- -0.499 RESID 116 (N): -1.253 0.951 -0.414 -1.235 1.330 1.015 RESID 117 (K): -1.674 0.299 2.272 -0.084 -0.457 -1.487 RESID 118 (C): -1.975 -0.156 -1.921 1.463 -1.940 0.079 RESID 119 (D): -1.790 0.014 -0.652 -2.135 0.353 0.106 RESID 120 (L): 4.265 -0.059 0.045 -0.150 -0.512 0.170 RESID 121 (A): 3.094 -0.291 2.035 1.445 -0.247 -0.186 RESID 122 (A): 0.679 -0.028 -0.378 -0.116 -2.022 -0.501 RESID 123 (R): 2.001 -0.784 0.029 0.253 1.117 0.156 RESID 124 (T): 2.019 0.144 -1.130 -0.976 -1.397 0.280 RESID 125 (V): 0.804 -0.108 0.427 -0.167 1.881 -0.534 RESID 126 (E): 0.265 0.034 1.215 -0.029 0.150 0.333 RESID 127 (S): 5.594 -0.125 -0.029 1.152 -0.774 0.711 RESID 128 (R): -1.842 -0.071 -0.637 -0.296 0.502 0.147 RESID 129 (Q): 0.576 0.111 1.200 -0.814 0.709 -1.711 RESID 130 (A): 3.826 0.145 -1.571 0.253 0.664 -0.327 RESID 131 (Q): 0.994 -0.231 1.225 0.317 0.106 0.333 RESID 132 (D): 0.924 -0.008 0.602 0.253 0.103 -0.015 RESID 133 (L): 4.611 -0.115 1.114 0.297 -0.223 0.172 RESID 134 (A): 1.281 -0.232 0.444 0.355 -0.212 0.723 RESID 135 (R): 2.165 0.159 1.577 0.343 -0.307 0.112 RESID 136 (S): 5.427 0.013 0.716 1.037 -0.484 0.274 RESID 137 (Y): 2.455 0.304 0.008 -2.257 0.114 0.239 RESID 138 (G): 3.971 ----- 0.552 0.810 ----- 0.739 RESID 139 (I): -2.052 0.474 ----- 0.614 -0.369 0.455 RESID 140 (P): ----- 0.142 -0.790 -0.152 0.548 ----- RESID 141 (Y): 1.122 0.710 0.302 -1.712 0.767 -0.087 RESID 142 (I): 3.515 -0.293 -1.379 -0.149 0.778 -0.001 RESID 143 (E): 3.757 0.080 0.743 0.287 -2.639 -0.638 RESID 144 (T): 0.285 -0.216 3.018 -0.409 2.225 0.149 RESID 145 (S): -1.168 -0.128 1.674 0.048 -0.953 0.548 RESID 146 (A): 5.452 -0.136 -2.390 -0.786 -0.154 0.458 RESID 147 (K): -0.525 -1.736 -0.063 -0.625 1.881 -1.256 RESID 148 (T): -0.611 -0.046 1.063 -1.455 1.113 -0.041 RESID 149 (R): -1.281 -0.508 1.531 2.693 2.076 -0.264 RESID 150 (Q): 2.980 -0.459 1.151 2.368 -2.394 0.122 RESID 151 (G): 1.857 ----- -1.222 0.478 ----- -0.104 RESID 152 (V): 2.136 -0.438 -0.891 3.038 -0.216 -0.932 RESID 153 (E): -0.200 -0.499 -1.383 0.768 0.112 -0.457 RESID 154 (D): -1.784 -0.380 1.416 -0.211 -0.665 -0.404 RESID 155 (A): 3.605 -0.332 -1.881 1.640 -1.002 1.163 RESID 156 (F): -4.560 -0.146 0.146 0.423 0.741 -0.265 RESID 157 (Y): 3.542 0.188 0.642 -2.188 -2.277 0.932 RESID 158 (T): 2.779 -0.053 -0.447 0.428 -0.903 0.966 RESID 159 (L): 0.384 -0.170 -0.800 -0.004 -0.797 -0.543 RESID 160 (V): 1.522 -0.300 -1.016 1.220 0.512 0.009 RESID 161 (R): 0.989 -0.189 0.050 1.225 -0.293 0.348 RESID 162 (E): -0.858 -0.086 0.666 -0.326 1.122 0.582 RESID 163 (I): 3.234 -0.099 0.355 0.836 0.544 0.149 RESID 164 (R): 1.052 0.082 -0.758 0.028 1.517 0.367 RESID 165 (Q): 0.826 0.155 -1.408 -1.181 0.335 -0.065 DATA CS_STAT_INFO N RMS: 3.033 ppm Count: 161 Average Difference: -1.498 +/- 2.645 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 175 Average Difference: -0.007 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 1.110 ppm Count: 161 Average Difference: 0.069 +/- 1.111 ppm DATA CS_STAT_INFO CA RMS: 1.168 ppm Count: 163 Average Difference: 0.038 +/- 1.171 ppm DATA CS_STAT_INFO CB RMS: 1.159 ppm Count: 153 Average Difference: -0.110 +/- 1.158 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 161 Average Difference: -0.140 +/- 0.540 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): N 124.188 124.188 116.957 7.231 RESID 2 (T): HA 3.983 3.983 4.443 -0.460 RESID 2 (T): C 171.971 171.971 173.209 -1.238 RESID 2 (T): CA 63.551 63.551 61.714 1.837 RESID 2 (T): CB 69.619 69.619 70.531 -0.912 RESID 2 (T): H 8.667 8.667 8.382 0.285 RESID 3 (E): N 127.895 127.895 125.303 2.592 RESID 3 (E): HA 5.280 5.280 4.406 0.874 RESID 3 (E): C 175.089 175.089 174.847 0.242 RESID 3 (E): CA 53.636 53.636 56.016 -2.380 RESID 3 (E): CB 32.029 32.029 30.530 1.499 RESID 3 (E): H 8.316 8.316 8.538 -0.222 RESID 4 (Y): N 123.375 123.375 125.851 -2.476 RESID 4 (Y): HA 5.131 5.131 4.629 0.502 RESID 4 (Y): C 174.621 174.621 175.514 -0.893 RESID 4 (Y): CA 56.649 56.649 57.283 -0.634 RESID 4 (Y): CB 41.323 41.323 40.279 1.044 RESID 4 (Y): H 8.739 8.739 8.287 0.452 RESID 5 (K): N 125.147 125.147 125.439 -0.292 RESID 5 (K): HA 5.168 5.168 4.745 0.423 RESID 5 (K): C 175.291 175.291 174.841 0.450 RESID 5 (K): CA 55.145 55.145 55.242 -0.097 RESID 5 (K): CB 32.225 32.225 33.082 -0.857 RESID 5 (K): H 9.142 9.142 8.820 0.322 RESID 6 (L): N 127.306 127.306 125.876 1.430 RESID 6 (L): HA 4.970 4.970 4.710 0.260 RESID 6 (L): C 175.298 175.298 175.780 -0.482 RESID 6 (L): CA 52.743 52.743 53.562 -0.819 RESID 6 (L): CB 43.063 43.063 43.174 -0.111 RESID 6 (L): H 9.150 9.150 8.478 0.672 RESID 7 (V): N 123.170 123.170 119.313 3.857 RESID 7 (V): HA 4.827 4.827 4.305 0.522 RESID 7 (V): C 174.230 174.230 174.856 -0.626 RESID 7 (V): CB 34.048 34.048 30.836 3.212 RESID 7 (V): H 8.113 8.113 8.566 -0.453 RESID 8 (V): N 129.854 129.854 127.595 2.259 RESID 8 (V): HA 4.669 4.669 4.416 0.253 RESID 8 (V): C 175.377 175.377 175.777 -0.400 RESID 8 (V): CA 61.935 61.935 61.277 0.658 RESID 8 (V): CB 32.496 32.496 31.913 0.583 RESID 8 (V): H 8.707 8.707 7.550 1.157 RESID 9 (V): N 121.835 121.835 115.557 6.278 RESID 9 (V): HA 4.616 4.616 4.610 0.006 RESID 9 (V): C 172.824 172.824 174.251 -1.427 RESID 9 (V): CA 58.963 58.963 58.830 0.133 RESID 9 (V): CB 35.405 35.405 34.775 0.630 RESID 9 (V): H 9.107 9.107 8.256 0.851 RESID 10 (G): N 109.233 109.233 106.602 2.631 RESID 10 (G): C 172.504 172.504 172.623 -0.119 RESID 10 (G): CA 43.848 43.848 45.700 -1.852 RESID 10 (G): H 7.394 7.394 7.944 -0.550 RESID 11 (A): N 123.120 123.120 122.681 0.439 RESID 11 (A): HA 4.547 4.547 5.177 -0.630 RESID 11 (A): C 177.371 177.371 177.811 -0.440 RESID 11 (A): CA 52.236 52.236 51.178 1.058 RESID 11 (A): CB 19.807 19.807 19.551 0.256 RESID 11 (A): H 9.054 9.054 8.908 0.146 RESID 12 (G): N 107.391 107.391 108.610 -1.219 RESID 12 (G): C 176.858 176.858 176.010 0.848 RESID 12 (G): CA 46.465 46.465 45.508 0.957 RESID 12 (G): H 8.694 8.694 8.210 0.484 RESID 13 (G): N 114.596 114.596 112.129 2.467 RESID 13 (G): C 174.661 174.661 174.771 -0.110 RESID 13 (G): CA 46.545 46.545 44.627 1.918 RESID 13 (G): H 8.916 8.916 8.219 0.697 RESID 14 (V): N 113.376 113.376 116.604 -3.228 RESID 14 (V): HA 4.008 4.008 4.465 -0.457 RESID 14 (V): C 174.469 174.469 175.929 -1.460 RESID 14 (V): CA 62.825 62.825 60.542 2.283 RESID 14 (V): CB 31.740 31.740 32.824 -1.084 RESID 14 (V): H 7.427 7.427 7.636 -0.209 RESID 15 (G): N 109.392 109.392 109.429 -0.037 RESID 15 (G): C 173.254 173.254 174.987 -1.733 RESID 15 (G): CA 45.708 45.708 46.405 -0.697 RESID 15 (G): H 8.388 8.388 8.217 0.171 RESID 16 (K): N 124.844 124.844 120.723 4.121 RESID 16 (K): HA 3.537 3.537 4.016 -0.479 RESID 16 (K): C 179.106 179.106 177.955 1.151 RESID 16 (K): CA 60.990 60.990 59.375 1.615 RESID 16 (K): CB 29.967 29.967 32.504 -2.537 RESID 16 (K): H 9.097 9.097 7.852 1.245 RESID 17 (S): N 121.228 121.228 114.019 7.209 RESID 17 (S): HA 4.292 4.292 4.442 -0.150 RESID 17 (S): C 175.697 175.697 176.196 -0.499 RESID 17 (S): CA 61.346 61.346 60.831 0.514 RESID 17 (S): CB 61.337 61.337 62.564 -1.227 RESID 17 (S): H 9.546 9.546 8.560 0.986 RESID 18 (A): N 126.557 126.557 124.873 1.684 RESID 18 (A): HA 3.946 3.946 3.951 -0.005 RESID 18 (A): C 181.834 181.834 179.452 2.382 RESID 18 (A): CA 54.587 54.587 54.745 -0.158 RESID 18 (A): CB 18.539 18.539 18.501 0.038 RESID 18 (A): H 9.189 9.189 7.993 1.196 RESID 19 (L): N 121.712 121.712 117.928 3.784 RESID 19 (L): HA 3.878 3.878 3.882 -0.004 RESID 19 (L): C 177.485 177.485 179.313 -1.828 RESID 19 (L): CA 58.729 58.729 58.215 0.514 RESID 19 (L): CB 43.227 43.227 41.686 1.541 RESID 19 (L): H 8.817 8.817 7.737 1.080 RESID 20 (T): N 118.148 118.148 116.809 1.339 RESID 20 (T): HA 3.401 3.401 4.221 -0.820 RESID 20 (T): C 175.714 175.714 176.941 -1.227 RESID 20 (T): CA 68.122 68.122 67.263 0.859 RESID 20 (T): CB 68.196 68.196 68.891 -0.695 RESID 20 (T): H 7.517 7.517 7.379 0.138 RESID 21 (I): N 121.987 121.987 121.443 0.544 RESID 21 (I): HA 3.302 3.302 3.627 -0.325 RESID 21 (I): C 175.380 175.380 177.958 -2.578 RESID 21 (I): CA 64.278 64.278 64.735 -0.457 RESID 21 (I): CB 36.758 36.758 37.537 -0.779 RESID 21 (I): H 8.950 8.950 8.538 0.412 RESID 22 (Q): N 121.898 121.898 119.494 2.404 RESID 22 (Q): HA 4.334 4.334 4.057 0.277 RESID 22 (Q): C 179.058 179.058 178.623 0.435 RESID 22 (Q): CA 58.796 58.796 58.690 0.106 RESID 22 (Q): CB 29.752 29.752 28.585 1.167 RESID 22 (Q): H 8.094 8.094 8.131 -0.037 RESID 23 (L): N 121.426 121.426 118.864 2.562 RESID 23 (L): HA 3.765 3.765 4.002 -0.237 RESID 23 (L): C 178.155 178.155 177.248 0.907 RESID 23 (L): CA 58.304 58.304 56.230 2.074 RESID 23 (L): CB 40.637 40.637 41.019 -0.382 RESID 23 (L): H 7.746 7.746 7.883 -0.137 RESID 24 (I): N 115.325 115.325 117.644 -2.319 RESID 24 (I): HA 3.697 3.697 3.947 -0.250 RESID 24 (I): C 177.421 177.421 178.438 -1.017 RESID 24 (I): CA 62.050 62.050 62.923 -0.873 RESID 24 (I): CB 37.183 37.183 37.899 -0.716 RESID 24 (I): H 8.115 8.115 7.386 0.729 RESID 25 (Q): N 117.213 117.213 118.040 -0.827 RESID 25 (Q): HA 4.539 4.539 4.048 0.491 RESID 25 (Q): C 176.149 176.149 176.364 -0.215 RESID 25 (Q): CA 55.234 55.234 57.025 -1.791 RESID 25 (Q): CB 30.184 30.184 29.524 0.660 RESID 25 (Q): H 8.887 8.887 8.207 0.680 RESID 26 (N): N 117.820 117.820 113.661 4.159 RESID 26 (N): HA 4.807 4.807 4.615 0.192 RESID 26 (N): C 174.051 174.051 174.663 -0.612 RESID 26 (N): CA 54.310 54.310 54.457 -0.147 RESID 26 (N): CB 37.184 37.184 36.311 0.873 RESID 26 (N): H 7.982 7.982 8.639 -0.657 RESID 27 (H): N 112.968 112.968 115.210 -2.242 RESID 27 (H): HA 4.889 4.889 4.799 0.090 RESID 27 (H): C 172.514 172.514 174.365 -1.851 RESID 27 (H): CA 54.314 54.314 54.035 0.279 RESID 27 (H): CB 32.616 32.616 30.299 2.317 RESID 27 (H): H 6.804 6.804 8.100 -1.296 RESID 28 (F): N 123.605 123.605 118.348 5.257 RESID 28 (F): HA 4.914 4.914 4.058 0.856 RESID 28 (F): C 174.641 174.641 174.031 0.610 RESID 28 (F): CA 55.754 55.754 58.315 -2.561 RESID 28 (F): CB 40.573 40.573 38.794 1.779 RESID 28 (F): H 8.462 8.462 7.814 0.648 RESID 29 (V): N 126.695 126.695 125.649 1.046 RESID 29 (V): HA 3.911 3.911 3.771 0.140 RESID 29 (V): C 173.764 173.764 175.322 -1.558 RESID 29 (V): CA 61.275 61.275 64.236 -2.961 RESID 29 (V): CB 33.154 33.154 30.872 2.282 RESID 29 (V): H 7.537 7.537 8.171 -0.634 RESID 30 (D): N 123.271 123.271 127.423 -4.152 RESID 30 (D): HA 4.185 4.185 4.549 -0.364 RESID 30 (D): C 176.129 176.129 175.203 0.926 RESID 30 (D): CA 54.662 54.662 54.319 0.343 RESID 30 (D): CB 41.323 41.323 42.400 -1.077 RESID 30 (D): H 7.618 7.618 8.407 -0.789 RESID 31 (E): N 119.730 119.730 118.836 0.894 RESID 31 (E): HA 4.262 4.262 4.333 -0.071 RESID 31 (E): C 174.901 174.901 174.678 0.223 RESID 31 (E): CA 56.137 56.137 56.495 -0.358 RESID 31 (E): CB 30.459 30.459 31.181 -0.723 RESID 31 (E): H 7.857 7.857 7.929 -0.072 RESID 32 (Y): N 123.296 123.296 120.454 2.842 RESID 32 (Y): HA 4.486 4.486 4.971 -0.485 RESID 32 (Y): C 174.370 174.370 174.190 0.180 RESID 32 (Y): CA 57.511 57.511 56.807 0.704 RESID 32 (Y): CB 39.199 39.199 40.146 -0.947 RESID 32 (Y): H 8.244 8.244 7.942 0.302 RESID 33 (D): N 127.452 127.452 122.087 5.365 RESID 33 (D): HA 4.891 4.891 4.984 -0.093 RESID 33 (D): CA 51.207 51.207 51.616 -0.409 RESID 33 (D): CB 41.837 41.837 41.330 0.507 RESID 33 (D): H 8.158 8.158 8.948 -0.790 RESID 34 (P): HA 4.405 4.405 4.573 -0.168 RESID 34 (P): C 176.938 176.938 177.258 -0.320 RESID 34 (P): CA 63.068 63.068 63.331 -0.263 RESID 34 (P): CB 32.089 32.089 32.231 -0.142 RESID 35 (S): N 117.575 117.575 113.548 4.027 RESID 35 (S): HA 4.433 4.433 4.403 0.030 RESID 35 (S): C 174.777 174.777 174.712 0.065 RESID 35 (S): CA 58.346 58.346 58.612 -0.266 RESID 35 (S): CB 63.704 63.704 63.416 0.288 RESID 35 (S): H 8.495 8.495 8.323 0.172 RESID 36 (I): N 123.018 123.018 117.964 5.054 RESID 36 (I): HA 4.219 4.219 4.517 -0.298 RESID 36 (I): C 175.966 175.966 175.627 0.339 RESID 36 (I): CA 61.665 61.665 59.698 1.967 RESID 36 (I): CB 38.745 38.745 39.305 -0.560 RESID 36 (I): H 7.919 7.919 7.386 0.533 RESID 37 (E): N 124.699 124.699 119.646 5.053 RESID 37 (E): HA 4.381 4.381 4.034 0.347 RESID 37 (E): C 179.069 179.069 176.190 2.879 RESID 37 (E): CA 56.223 56.223 57.825 -1.602 RESID 37 (E): CB 30.616 30.616 29.576 1.040 RESID 37 (E): H 8.201 8.201 8.742 -0.541 RESID 38 (D): N 121.902 121.902 114.506 7.396 RESID 38 (D): HA 4.622 4.622 4.195 0.427 RESID 38 (D): C 174.634 174.634 174.276 0.358 RESID 38 (D): CA 54.095 54.095 55.014 -0.919 RESID 38 (D): CB 41.837 41.837 39.836 2.001 RESID 38 (D): H 8.094 8.094 8.265 -0.171 RESID 39 (S): N 114.779 114.779 112.627 2.152 RESID 39 (S): HA 4.923 4.923 4.306 0.617 RESID 39 (S): C 173.339 173.339 173.128 0.211 RESID 39 (S): CA 57.023 57.023 57.709 -0.686 RESID 39 (S): CB 64.751 64.751 64.356 0.395 RESID 39 (S): H 7.792 7.792 7.224 0.568 RESID 40 (Y): N 124.235 124.235 123.013 1.222 RESID 40 (Y): HA 4.662 4.662 4.800 -0.138 RESID 40 (Y): C 173.910 173.910 173.816 0.094 RESID 40 (Y): CA 56.944 56.944 56.298 0.646 RESID 40 (Y): CB 41.323 41.323 42.307 -0.984 RESID 40 (Y): H 8.976 8.976 8.714 0.262 RESID 41 (R): N 121.906 121.906 118.526 3.380 RESID 41 (R): HA 5.802 5.802 5.212 0.590 RESID 41 (R): C 176.150 176.150 174.626 1.524 RESID 41 (R): CA 54.129 54.129 54.854 -0.725 RESID 41 (R): CB 34.105 34.105 33.146 0.959 RESID 41 (R): H 8.238 8.238 8.542 -0.304 RESID 42 (K): N 123.924 123.924 123.873 0.051 RESID 42 (K): HA 4.508 4.508 4.598 -0.090 RESID 42 (K): C 173.710 173.710 174.946 -1.236 RESID 42 (K): CA 55.651 55.651 54.525 1.126 RESID 42 (K): CB 38.139 38.139 35.889 2.249 RESID 42 (K): H 8.705 8.705 8.370 0.335 RESID 43 (Q): N 130.301 130.301 125.833 4.468 RESID 43 (Q): HA 5.230 5.230 4.527 0.703 RESID 43 (Q): C 175.254 175.254 175.121 0.133 RESID 43 (Q): CA 55.496 55.496 55.622 -0.126 RESID 43 (Q): CB 29.892 29.892 29.666 0.227 RESID 43 (Q): H 8.897 8.897 8.666 0.231 RESID 44 (V): N 122.354 122.354 121.476 0.878 RESID 44 (V): HA 4.772 4.772 4.710 0.062 RESID 44 (V): C 173.116 173.116 173.451 -0.335 RESID 44 (V): CA 59.238 59.238 59.376 -0.138 RESID 44 (V): CB 35.888 35.888 35.888 0.000 RESID 44 (V): H 9.104 9.104 8.633 0.471 RESID 45 (V): N 122.385 122.385 120.596 1.789 RESID 45 (V): HA 4.462 4.462 4.505 -0.043 RESID 45 (V): C 175.450 175.450 175.631 -0.181 RESID 45 (V): CA 61.832 61.832 61.926 -0.094 RESID 45 (V): CB 32.228 32.228 31.427 0.801 RESID 45 (V): H 8.100 8.100 8.360 -0.260 RESID 46 (I): N 126.953 126.953 127.476 -0.523 RESID 46 (I): HA 3.995 3.995 4.284 -0.289 RESID 46 (I): C 176.424 176.424 175.940 0.484 RESID 46 (I): CA 60.343 60.343 59.910 0.433 RESID 46 (I): CB 40.096 40.096 41.033 -0.937 RESID 46 (I): H 8.118 8.118 8.096 0.022 RESID 47 (D): N 132.206 132.206 125.528 6.678 RESID 47 (D): HA 4.267 4.267 4.318 -0.051 RESID 47 (D): C 176.121 176.121 176.425 -0.304 RESID 47 (D): CA 55.267 55.267 55.021 0.246 RESID 47 (D): CB 39.203 39.203 40.380 -1.177 RESID 47 (D): H 9.605 9.605 9.016 0.589 RESID 48 (G): N 104.275 104.275 103.510 0.765 RESID 48 (G): C 173.219 173.219 174.040 -0.821 RESID 48 (G): CA 45.318 45.318 45.243 0.075 RESID 48 (G): H 8.332 8.332 8.566 -0.234 RESID 49 (E): N 123.384 123.384 121.440 1.944 RESID 49 (E): HA 4.691 4.691 4.627 0.064 RESID 49 (E): C 175.614 175.614 175.722 -0.108 RESID 49 (E): CA 54.719 54.719 54.568 0.151 RESID 49 (E): CB 31.803 31.803 31.484 0.319 RESID 49 (E): H 7.684 7.684 7.790 -0.106 RESID 50 (T): N 127.153 127.153 118.681 8.472 RESID 50 (T): HA 4.727 4.727 4.663 0.064 RESID 50 (T): C 173.530 173.530 174.419 -0.889 RESID 50 (T): CA 63.521 63.521 63.891 -0.370 RESID 50 (T): CB 68.478 68.478 69.618 -1.140 RESID 50 (T): H 8.951 8.951 8.504 0.447 RESID 51 (C): N 124.835 124.835 123.156 1.679 RESID 51 (C): HA 5.086 5.086 4.746 0.340 RESID 51 (C): C 170.937 170.937 172.753 -1.816 RESID 51 (C): CA 56.423 56.423 58.483 -2.059 RESID 51 (C): CB 31.549 31.549 31.778 -0.229 RESID 51 (C): H 9.424 9.424 8.864 0.560 RESID 52 (L): N 123.111 123.111 122.653 0.458 RESID 52 (L): HA 4.943 4.943 4.761 0.182 RESID 52 (L): C 175.044 175.044 175.716 -0.672 RESID 52 (L): CA 53.372 53.372 54.340 -0.968 RESID 52 (L): CB 44.304 44.304 43.437 0.867 RESID 52 (L): H 8.803 8.803 9.084 -0.281 RESID 53 (L): N 124.540 124.540 125.263 -0.723 RESID 53 (L): HA 4.888 4.888 4.708 0.180 RESID 53 (L): C 174.358 174.358 175.253 -0.895 RESID 53 (L): CA 53.490 53.490 53.902 -0.412 RESID 53 (L): CB 42.195 42.195 42.456 -0.262 RESID 53 (L): H 9.054 9.054 9.310 -0.256 RESID 54 (D): N 126.666 126.666 125.535 1.131 RESID 54 (D): HA 5.225 5.225 4.824 0.401 RESID 54 (D): C 174.846 174.846 175.195 -0.349 RESID 54 (D): CA 53.040 53.040 54.980 -1.940 RESID 54 (D): CB 42.622 42.622 41.192 1.430 RESID 54 (D): H 8.739 8.739 8.657 0.082 RESID 55 (I): N 125.100 125.100 124.660 0.440 RESID 55 (I): HA 4.690 4.690 4.166 0.524 RESID 55 (I): C 174.745 174.745 174.605 0.140 RESID 55 (I): CA 60.331 60.331 58.715 1.616 RESID 55 (I): CB 39.682 39.682 37.206 2.476 RESID 55 (I): H 9.115 9.115 8.714 0.401 RESID 56 (L): N 131.208 131.208 128.854 2.354 RESID 56 (L): HA 4.667 4.667 4.479 0.188 RESID 56 (L): C 174.063 174.063 174.392 -0.329 RESID 56 (L): CA 53.795 53.795 53.829 -0.034 RESID 56 (L): CB 42.256 42.256 44.056 -1.800 RESID 56 (L): H 9.014 9.014 7.784 1.230 RESID 57 (D): N 128.415 128.415 125.148 3.267 RESID 57 (D): HA 4.783 4.783 4.730 0.053 RESID 57 (D): C 176.341 176.341 175.736 0.605 RESID 57 (D): CA 52.988 52.988 52.986 0.002 RESID 57 (D): CB 41.837 41.837 42.273 -0.436 RESID 57 (D): H 8.657 8.657 8.408 0.249 RESID 58 (T): N 114.950 114.950 117.539 -2.589 RESID 58 (T): HA 4.425 4.425 4.208 0.217 RESID 58 (T): C 172.734 172.734 174.242 -1.508 RESID 58 (T): CA 61.488 61.488 60.948 0.540 RESID 58 (T): CB 71.398 71.398 70.692 0.706 RESID 58 (T): H 7.369 7.369 7.576 -0.207 RESID 59 (A): N 123.940 123.940 121.477 2.463 RESID 59 (A): HA 4.764 4.764 4.246 0.518 RESID 59 (A): C 179.480 179.480 177.790 1.690 RESID 59 (A): CA 51.422 51.422 52.107 -0.685 RESID 59 (A): CB 20.796 20.796 19.877 0.919 RESID 59 (A): H 8.329 8.329 8.264 0.065 RESID 60 (G): N 112.527 112.527 104.775 7.752 RESID 60 (G): C 174.938 174.938 176.106 -1.168 RESID 60 (G): CA 46.057 46.057 45.734 0.323 RESID 60 (G): H 9.397 9.397 8.598 0.799 RESID 61 (Q): N 120.877 120.877 119.142 1.735 RESID 61 (Q): HA 4.422 4.422 4.285 0.137 RESID 61 (Q): C 176.298 176.298 176.183 0.115 RESID 61 (Q): CA 56.355 56.355 57.119 -0.764 RESID 61 (Q): CB 29.438 29.438 28.714 0.724 RESID 61 (Q): H 8.237 8.237 8.400 -0.163 RESID 62 (E): N 123.751 123.751 117.995 5.756 RESID 62 (E): HA 4.208 4.208 4.118 0.090 RESID 62 (E): C 177.032 177.032 175.623 1.409 RESID 62 (E): CA 57.801 57.801 57.645 0.156 RESID 62 (E): CB 29.834 29.834 28.661 1.173 RESID 62 (E): H 8.738 8.738 8.093 0.645 RESID 63 (E): N 121.861 121.861 116.252 5.609 RESID 63 (E): HA 4.228 4.228 4.037 0.191 RESID 63 (E): C 176.145 176.145 174.970 1.175 RESID 63 (E): CA 57.026 57.026 57.750 -0.724 RESID 63 (E): CB 30.231 30.231 28.218 2.013 RESID 63 (E): H 8.607 8.607 8.692 -0.085 RESID 64 (Y): N 121.801 121.801 119.079 2.722 RESID 64 (Y): HA 4.587 4.587 4.739 -0.152 RESID 64 (Y): C 175.965 175.965 174.993 0.972 RESID 64 (Y): CA 58.160 58.160 56.663 1.497 RESID 64 (Y): CB 38.288 38.288 38.997 -0.709 RESID 64 (Y): H 8.225 8.225 7.909 0.316 RESID 65 (S): N 120.137 120.137 118.027 2.110 RESID 65 (S): HA 4.269 4.269 4.305 -0.036 RESID 65 (S): C 174.912 174.912 176.036 -1.124 RESID 65 (S): CA 58.755 58.755 60.463 -1.708 RESID 65 (S): CB 63.755 63.755 63.448 0.307 RESID 65 (S): H 7.884 7.884 8.513 -0.629 RESID 66 (A): N 127.848 127.848 124.129 3.719 RESID 66 (A): HA 4.193 4.193 4.049 0.144 RESID 66 (A): C 179.820 179.820 179.474 0.346 RESID 66 (A): CA 54.595 54.595 54.942 -0.347 RESID 66 (A): CB 18.264 18.264 18.221 0.043 RESID 66 (A): H 8.706 8.706 8.258 0.448 RESID 67 (M): N 118.448 118.448 117.205 1.243 RESID 67 (M): HA 4.271 4.271 4.075 0.196 RESID 67 (M): C 177.098 177.098 177.805 -0.707 RESID 67 (M): CA 56.915 56.915 56.459 0.457 RESID 67 (M): CB 32.031 32.031 32.333 -0.302 RESID 67 (M): H 8.007 8.007 7.813 0.194 RESID 68 (R): N 121.351 121.351 119.992 1.359 RESID 68 (R): HA 3.793 3.793 4.034 -0.241 RESID 68 (R): C 177.730 177.730 178.282 -0.552 RESID 68 (R): CA 59.093 59.093 59.861 -0.768 RESID 68 (R): CB 30.118 30.118 30.329 -0.211 RESID 68 (R): H 7.761 7.761 7.889 -0.128 RESID 69 (D): N 119.938 119.938 118.659 1.279 RESID 69 (D): HA 4.286 4.286 4.543 -0.257 RESID 69 (D): C 177.998 177.998 177.940 0.058 RESID 69 (D): CA 57.555 57.555 57.011 0.544 RESID 69 (D): CB 40.401 40.401 40.539 -0.138 RESID 69 (D): H 8.077 8.077 8.281 -0.204 RESID 70 (Q): N 119.151 119.151 119.782 -0.631 RESID 70 (Q): HA 4.050 4.050 3.987 0.063 RESID 70 (Q): C 178.837 178.837 178.403 0.434 RESID 70 (Q): CA 58.920 58.920 58.820 0.100 RESID 70 (Q): CB 28.063 28.063 28.424 -0.361 RESID 70 (Q): H 7.789 7.789 7.371 0.418 RESID 71 (Y): N 119.847 119.847 117.953 1.894 RESID 71 (Y): HA 4.548 4.548 4.385 0.163 RESID 71 (Y): C 178.680 178.680 178.455 0.225 RESID 71 (Y): CA 58.785 58.785 59.446 -0.661 RESID 71 (Y): CB 36.986 36.986 37.907 -0.921 RESID 71 (Y): H 8.131 8.131 7.305 0.826 RESID 72 (M): N 119.987 119.987 118.320 1.667 RESID 72 (M): HA 4.402 4.402 3.984 0.418 RESID 72 (M): C 177.008 177.008 178.749 -1.741 RESID 72 (M): CA 59.028 59.028 59.743 -0.715 RESID 72 (M): CB 32.709 32.709 32.194 0.515 RESID 72 (M): H 8.380 8.380 7.624 0.756 RESID 73 (R): N 117.792 117.792 115.384 2.408 RESID 73 (R): HA 3.914 3.914 4.217 -0.303 RESID 73 (R): C 178.169 178.169 177.334 0.835 RESID 73 (R): CA 59.493 59.493 58.419 1.074 RESID 73 (R): CB 30.100 30.100 30.417 -0.317 RESID 73 (R): H 7.992 7.992 7.643 0.349 RESID 74 (T): N 110.012 110.012 107.281 2.731 RESID 74 (T): HA 4.242 4.242 4.452 -0.210 RESID 74 (T): C 175.640 175.640 174.331 1.309 RESID 74 (T): CA 62.863 62.863 61.428 1.435 RESID 74 (T): CB 69.808 69.808 69.379 0.429 RESID 74 (T): H 7.718 7.718 7.261 0.457 RESID 75 (G): N 109.297 109.297 109.530 -0.233 RESID 75 (G): C 172.419 172.419 173.989 -1.570 RESID 75 (G): CA 46.504 46.504 44.090 2.414 RESID 75 (G): H 7.852 7.852 7.628 0.224 RESID 76 (E): N 122.399 122.399 124.007 -1.608 RESID 76 (E): HA 4.523 4.523 4.217 0.306 RESID 76 (E): C 176.409 176.409 175.922 0.487 RESID 76 (E): CA 56.469 56.469 58.696 -2.227 RESID 76 (E): CB 32.049 32.049 30.510 1.539 RESID 76 (E): H 8.879 8.879 8.655 0.224 RESID 77 (G): N 102.282 102.282 103.958 -1.676 RESID 77 (G): C 170.803 170.803 171.765 -0.962 RESID 77 (G): CA 45.453 45.453 44.697 0.756 RESID 77 (G): H 7.192 7.192 7.347 -0.155 RESID 78 (F): N 122.648 122.648 119.315 3.333 RESID 78 (F): HA 5.448 5.448 5.316 0.132 RESID 78 (F): C 173.734 173.734 174.239 -0.505 RESID 78 (F): CA 57.065 57.065 55.992 1.073 RESID 78 (F): CB 42.997 42.997 42.366 0.631 RESID 78 (F): H 8.224 8.224 8.651 -0.427 RESID 79 (L): N 127.298 127.298 123.698 3.600 RESID 79 (L): HA 4.690 4.690 5.166 -0.476 RESID 79 (L): C 174.690 174.690 175.152 -0.462 RESID 79 (L): CA 53.981 53.981 53.747 0.234 RESID 79 (L): CB 43.058 43.058 45.820 -2.762 RESID 79 (L): H 9.189 9.189 8.303 0.886 RESID 80 (C): N 125.581 125.581 124.879 0.702 RESID 80 (C): HA 4.689 4.689 4.586 0.103 RESID 80 (C): C 172.664 172.664 173.484 -0.820 RESID 80 (C): CA 57.767 57.767 58.386 -0.619 RESID 80 (C): CB 27.397 27.397 29.080 -1.683 RESID 80 (C): H 8.720 8.720 9.151 -0.431 RESID 81 (V): N 127.252 127.252 127.059 0.193 RESID 81 (V): HA 4.983 4.983 4.629 0.354 RESID 81 (V): C 175.119 175.119 174.891 0.228 RESID 81 (V): CA 61.275 61.275 61.876 -0.601 RESID 81 (V): CB 33.407 33.407 32.317 1.090 RESID 81 (V): H 9.028 9.028 8.088 0.940 RESID 82 (F): N 125.157 125.157 126.573 -1.416 RESID 82 (F): HA 4.992 4.992 5.180 -0.188 RESID 82 (F): C 171.162 171.162 172.972 -1.810 RESID 82 (F): CA 55.349 55.349 55.304 0.045 RESID 82 (F): CB 40.430 40.430 43.202 -2.772 RESID 82 (F): H 9.306 9.306 8.536 0.770 RESID 83 (A): N 122.321 122.321 124.930 -2.609 RESID 83 (A): HA 5.082 5.082 4.505 0.577 RESID 83 (A): C 179.267 179.267 178.320 0.947 RESID 83 (A): CA 49.635 49.635 49.641 -0.006 RESID 83 (A): CB 21.739 21.739 19.669 2.070 RESID 83 (A): H 8.692 8.692 8.331 0.361 RESID 84 (I): N 114.459 114.459 120.492 -6.033 RESID 84 (I): HA 4.054 4.054 3.516 0.538 RESID 84 (I): C 174.164 174.164 176.683 -2.519 RESID 84 (I): CA 63.169 63.169 64.376 -1.207 RESID 84 (I): CB 38.174 38.174 37.427 0.747 RESID 84 (I): H 8.461 8.461 7.480 0.981 RESID 85 (N): N 118.240 118.240 118.233 0.007 RESID 85 (N): HA 5.049 5.049 4.596 0.453 RESID 85 (N): C 174.583 174.583 174.823 -0.240 RESID 85 (N): CA 52.161 52.161 54.577 -2.416 RESID 85 (N): CB 38.132 38.132 38.742 -0.610 RESID 85 (N): H 7.906 7.906 8.517 -0.611 RESID 86 (N): N 120.345 120.345 118.412 1.933 RESID 86 (N): HA 5.080 5.080 4.922 0.158 RESID 86 (N): C 175.090 175.090 175.885 -0.795 RESID 86 (N): CA 52.041 52.041 52.323 -0.282 RESID 86 (N): CB 39.203 39.203 39.096 0.107 RESID 86 (N): H 7.931 7.931 7.635 0.296 RESID 87 (T): N 125.665 125.665 120.749 4.916 RESID 87 (T): HA 3.772 3.772 4.206 -0.434 RESID 87 (T): C 176.012 176.012 176.172 -0.160 RESID 87 (T): CA 66.753 66.753 66.019 0.734 RESID 87 (T): CB 68.400 68.400 69.155 -0.755 RESID 87 (T): H 9.272 9.272 8.687 0.585 RESID 88 (K): N 125.404 125.404 121.976 3.428 RESID 88 (K): HA 4.186 4.186 4.158 0.028 RESID 88 (K): C 178.027 178.027 178.672 -0.645 RESID 88 (K): CA 59.359 59.359 59.700 -0.341 RESID 88 (K): CB 31.292 31.292 32.405 -1.113 RESID 88 (K): H 8.456 8.456 8.170 0.286 RESID 89 (S): N 115.491 115.491 115.745 -0.254 RESID 89 (S): HA 4.188 4.188 4.348 -0.160 RESID 89 (S): C 175.751 175.751 176.830 -1.079 RESID 89 (S): CA 61.751 61.751 61.787 -0.036 RESID 89 (S): CB 63.530 63.530 62.721 0.809 RESID 89 (S): H 7.970 7.970 8.283 -0.313 RESID 90 (F): N 125.899 125.899 122.073 3.826 RESID 90 (F): HA 4.037 4.037 4.208 -0.171 RESID 90 (F): C 177.267 177.267 176.782 0.485 RESID 90 (F): CA 59.688 59.688 60.426 -0.738 RESID 90 (F): CB 40.175 40.175 38.897 1.278 RESID 90 (F): H 7.419 7.419 7.821 -0.402 RESID 91 (E): N 122.834 122.834 117.616 5.218 RESID 91 (E): HA 3.787 3.787 3.713 0.074 RESID 91 (E): C 179.628 179.628 178.236 1.392 RESID 91 (E): CA 59.004 59.004 58.856 0.148 RESID 91 (E): CB 29.261 29.261 29.384 -0.123 RESID 91 (E): H 8.449 8.449 7.644 0.805 RESID 92 (D): N 118.617 118.617 120.627 -2.010 RESID 92 (D): HA 4.553 4.553 4.334 0.219 RESID 92 (D): C 177.582 177.582 178.609 -1.027 RESID 92 (D): CA 56.171 56.171 57.373 -1.202 RESID 92 (D): CB 41.184 41.184 40.445 0.739 RESID 92 (D): H 8.492 8.492 7.732 0.760 RESID 93 (I): N 121.939 121.939 117.854 4.085 RESID 93 (I): HA 3.954 3.954 4.081 -0.127 RESID 93 (I): C 177.442 177.442 177.710 -0.268 RESID 93 (I): CA 62.370 62.370 63.159 -0.789 RESID 93 (I): CB 34.570 34.570 36.775 -2.205 RESID 93 (I): H 7.583 7.583 7.685 -0.102 RESID 94 (H): N 118.387 118.387 120.037 -1.650 RESID 94 (H): HA 4.273 4.273 4.510 -0.237 RESID 94 (H): C 177.345 177.345 177.239 0.106 RESID 94 (H): CA 60.090 60.090 59.826 0.264 RESID 94 (H): CB 30.512 30.512 30.252 0.261 RESID 94 (H): H 7.799 7.799 7.689 0.110 RESID 95 (Q): N 117.673 117.673 118.644 -0.971 RESID 95 (Q): HA 3.941 3.941 3.862 0.079 RESID 95 (Q): C 179.155 179.155 178.347 0.808 RESID 95 (Q): CA 58.371 58.371 58.127 0.244 RESID 95 (Q): CB 27.807 27.807 27.511 0.296 RESID 95 (Q): H 7.468 7.468 7.736 -0.268 RESID 96 (Y): N 120.407 120.407 120.647 -0.240 RESID 96 (Y): HA 4.064 4.064 4.165 -0.101 RESID 96 (Y): C 177.660 177.660 178.077 -0.417 RESID 96 (Y): CA 62.847 62.847 60.646 2.201 RESID 96 (Y): CB 37.795 37.795 38.105 -0.310 RESID 96 (Y): H 7.600 7.600 8.447 -0.847 RESID 97 (R): N 119.974 119.974 119.292 0.682 RESID 97 (R): HA 3.616 3.616 3.787 -0.171 RESID 97 (R): C 177.618 177.618 178.069 -0.451 RESID 97 (R): CA 59.938 59.938 59.353 0.585 RESID 97 (R): CB 28.599 28.599 29.569 -0.970 RESID 97 (R): H 8.395 8.395 7.565 0.830 RESID 98 (E): N 118.351 118.351 118.650 -0.299 RESID 98 (E): HA 3.781 3.781 3.901 -0.120 RESID 98 (E): C 178.982 178.982 178.961 0.021 RESID 98 (E): CA 58.900 58.900 59.658 -0.758 RESID 98 (E): CB 29.435 29.435 28.894 0.541 RESID 98 (E): H 7.970 7.970 7.464 0.506 RESID 99 (Q): N 121.350 121.350 117.777 3.573 RESID 99 (Q): HA 3.946 3.946 4.082 -0.136 RESID 99 (Q): C 177.701 177.701 178.410 -0.709 RESID 99 (Q): CA 59.037 59.037 58.627 0.410 RESID 99 (Q): CB 27.938 27.938 28.328 -0.390 RESID 99 (Q): H 7.907 7.907 7.432 0.475 RESID 100 (I): N 121.310 121.310 120.497 0.813 RESID 100 (I): HA 3.177 3.177 3.596 -0.419 RESID 100 (I): C 177.199 177.199 178.126 -0.927 RESID 100 (I): CA 65.682 65.682 64.956 0.726 RESID 100 (I): CB 37.874 37.874 37.347 0.527 RESID 100 (I): H 7.920 7.920 7.291 0.629 RESID 101 (K): N 118.584 118.584 119.567 -0.983 RESID 101 (K): HA 3.951 3.951 4.045 -0.094 RESID 101 (K): C 179.476 179.476 179.391 0.085 RESID 101 (K): CA 59.571 59.571 59.394 0.177 RESID 101 (K): CB 32.227 32.227 31.945 0.282 RESID 101 (K): H 7.782 7.782 7.631 0.151 RESID 102 (R): N 119.152 119.152 119.347 -0.195 RESID 102 (R): HA 4.082 4.082 3.953 0.129 RESID 102 (R): C 179.582 179.582 178.332 1.250 RESID 102 (R): CA 58.946 58.946 59.197 -0.251 RESID 102 (R): CB 30.097 30.097 30.230 -0.133 RESID 102 (R): H 7.777 7.777 7.333 0.444 RESID 103 (V): N 119.544 119.544 119.145 0.399 RESID 103 (V): HA 3.837 3.837 3.789 0.047 RESID 103 (V): C 177.919 177.919 177.963 -0.044 RESID 103 (V): CA 65.393 65.393 65.443 -0.050 RESID 103 (V): CB 31.599 31.599 31.782 -0.183 RESID 103 (V): H 8.282 8.282 7.559 0.723 RESID 104 (K): N 117.592 117.592 117.121 0.471 RESID 104 (K): HA 4.269 4.269 4.088 0.181 RESID 104 (K): C 175.878 175.878 176.302 -0.424 RESID 104 (K): CA 54.797 54.797 57.117 -2.320 RESID 104 (K): CB 30.687 30.687 32.739 -2.051 RESID 104 (K): H 8.117 8.117 8.285 -0.168 RESID 105 (D): N 122.118 122.118 117.629 4.489 RESID 105 (D): HA 4.306 4.306 4.407 -0.101 RESID 105 (D): C 174.496 174.496 174.954 -0.458 RESID 105 (D): CA 54.442 54.442 55.178 -0.736 RESID 105 (D): CB 39.792 39.792 39.349 0.443 RESID 105 (D): H 7.958 7.958 7.978 -0.020 RESID 106 (S): N 110.372 110.372 111.265 -0.893 RESID 106 (S): HA 4.565 4.565 4.533 0.032 RESID 106 (S): C 172.985 172.985 172.954 0.031 RESID 106 (S): CA 56.779 56.779 57.355 -0.576 RESID 106 (S): CB 65.259 65.259 65.395 -0.136 RESID 106 (S): H 7.539 7.539 7.508 0.031 RESID 107 (D): N 123.301 123.301 121.722 1.579 RESID 107 (D): HA 4.665 4.665 4.545 0.120 RESID 107 (D): C 176.066 176.066 176.301 -0.235 RESID 107 (D): CA 54.267 54.267 55.510 -1.243 RESID 107 (D): CB 41.837 41.837 40.946 0.891 RESID 107 (D): H 8.385 8.385 8.544 -0.159 RESID 108 (D): N 122.347 122.347 121.095 1.252 RESID 108 (D): HA 4.882 4.882 4.602 0.280 RESID 108 (D): C 174.386 174.386 175.727 -1.341 RESID 108 (D): CA 53.143 53.143 54.482 -1.339 RESID 108 (D): CB 41.323 41.323 39.459 1.865 RESID 108 (D): H 8.404 8.404 8.355 0.049 RESID 109 (V): N 123.609 123.609 118.699 4.910 RESID 109 (V): HA 4.337 4.337 4.326 0.011 RESID 109 (V): CA 58.984 58.984 57.320 1.664 RESID 109 (V): CB 34.932 34.932 33.353 1.579 RESID 109 (V): H 7.649 7.649 7.627 0.022 RESID 110 (P): HA 4.430 4.430 4.527 -0.097 RESID 110 (P): C 175.942 175.942 175.608 0.334 RESID 110 (P): CA 63.872 63.872 63.340 0.532 RESID 110 (P): CB 32.120 32.120 31.030 1.090 RESID 111 (M): N 124.020 124.020 119.207 4.813 RESID 111 (M): HA 5.777 5.777 5.212 0.565 RESID 111 (M): C 173.737 173.737 173.818 -0.081 RESID 111 (M): CA 55.094 55.094 55.128 -0.034 RESID 111 (M): CB 37.889 37.889 36.623 1.266 RESID 111 (M): H 8.274 8.274 7.801 0.473 RESID 112 (V): N 118.747 118.747 115.965 2.782 RESID 112 (V): HA 4.341 4.341 4.541 -0.200 RESID 112 (V): C 173.171 173.171 173.511 -0.340 RESID 112 (V): CA 60.943 60.943 60.901 0.042 RESID 112 (V): CB 37.030 37.030 36.330 0.700 RESID 112 (V): H 8.119 8.119 8.908 -0.789 RESID 113 (L): N 129.931 129.931 126.322 3.609 RESID 113 (L): HA 5.157 5.157 5.152 0.005 RESID 113 (L): C 173.496 173.496 174.922 -1.426 RESID 113 (L): CA 53.828 53.828 53.638 0.190 RESID 113 (L): CB 43.876 43.876 44.284 -0.408 RESID 113 (L): H 8.918 8.918 8.207 0.711 RESID 114 (V): N 129.371 129.371 127.156 2.215 RESID 114 (V): HA 5.117 5.117 5.071 0.046 RESID 114 (V): C 173.667 173.667 175.631 -1.964 RESID 114 (V): CA 60.124 60.124 60.099 0.025 RESID 114 (V): CB 35.225 35.225 34.082 1.143 RESID 114 (V): H 9.173 9.173 9.080 0.093 RESID 115 (G): N 115.789 115.789 112.679 3.110 RESID 115 (G): C 171.603 171.603 173.653 -2.050 RESID 115 (G): CA 45.256 45.256 43.992 1.264 RESID 115 (G): H 8.046 8.046 9.171 -1.125 RESID 116 (N): N 122.349 122.349 124.272 -1.923 RESID 116 (N): HA 5.620 5.620 4.839 0.781 RESID 116 (N): C 174.732 174.732 175.359 -0.627 RESID 116 (N): CA 51.492 51.492 52.682 -1.190 RESID 116 (N): CB 41.323 41.323 39.924 1.399 RESID 116 (N): H 8.756 8.756 8.066 0.690 RESID 117 (K): N 113.297 113.297 115.049 -1.752 RESID 117 (K): HA 4.280 4.280 3.908 0.372 RESID 117 (K): C 177.324 177.324 175.579 1.745 RESID 117 (K): CA 57.273 57.273 57.078 0.195 RESID 117 (K): CB 29.775 29.775 29.014 0.761 RESID 117 (K): H 7.342 7.342 8.743 -1.401 RESID 118 (C): N 115.340 115.340 116.616 -1.276 RESID 118 (C): HA 4.292 4.292 4.243 0.049 RESID 118 (C): C 173.325 173.325 175.143 -1.818 RESID 118 (C): CA 60.698 60.698 60.150 0.548 RESID 118 (C): CB 26.387 26.387 28.200 -1.813 RESID 118 (C): H 8.763 8.763 8.089 0.674 RESID 119 (D): N 118.603 118.603 120.579 -1.976 RESID 119 (D): HA 4.476 4.476 4.563 -0.087 RESID 119 (D): C 175.464 175.464 176.740 -1.276 RESID 119 (D): CA 53.951 53.951 54.408 -0.457 RESID 119 (D): CB 41.323 41.323 41.392 -0.069 RESID 119 (D): H 8.613 8.613 7.801 0.812 RESID 120 (L): N 122.098 122.098 121.658 0.440 RESID 120 (L): HA 4.241 4.241 4.135 0.106 RESID 120 (L): C 176.420 176.420 176.543 -0.123 RESID 120 (L): CA 54.723 54.723 55.092 -0.369 RESID 120 (L): CB 41.837 41.837 42.633 -0.796 RESID 120 (L): H 7.802 7.802 7.933 -0.131 RESID 121 (A): N 123.959 123.959 125.794 -1.835 RESID 121 (A): HA 4.214 4.214 4.280 -0.066 RESID 121 (A): C 178.717 178.717 176.602 2.115 RESID 121 (A): CA 53.179 53.179 52.606 0.573 RESID 121 (A): CB 18.871 18.871 18.799 0.073 RESID 121 (A): H 8.160 8.160 8.457 -0.297 RESID 122 (A): N 123.078 123.078 121.684 1.394 RESID 122 (A): HA 4.524 4.524 4.500 0.024 RESID 122 (A): C 175.272 175.272 175.785 -0.513 RESID 122 (A): CA 51.259 51.259 51.361 -0.102 RESID 122 (A): CB 17.623 17.623 19.281 -1.658 RESID 122 (A): H 7.698 7.698 7.669 0.029 RESID 123 (R): N 121.454 121.454 119.766 1.688 RESID 123 (R): HA 4.093 4.093 4.363 -0.270 RESID 123 (R): C 176.271 176.271 175.542 0.729 RESID 123 (R): CA 55.596 55.596 55.542 0.054 RESID 123 (R): CB 32.696 32.696 30.691 2.005 RESID 123 (R): H 7.992 7.992 7.971 0.021 RESID 124 (T): N 115.617 115.617 115.917 -0.300 RESID 124 (T): HA 4.564 4.564 4.416 0.148 RESID 124 (T): C 174.119 174.119 174.984 -0.865 RESID 124 (T): CA 61.746 61.746 62.346 -0.600 RESID 124 (T): CB 69.094 69.094 70.142 -1.048 RESID 124 (T): H 9.145 9.145 8.683 0.462 RESID 125 (V): N 125.688 125.688 124.842 0.846 RESID 125 (V): HA 4.015 4.015 4.023 -0.008 RESID 125 (V): C 175.658 175.658 175.003 0.655 RESID 125 (V): CA 61.373 61.373 61.821 -0.448 RESID 125 (V): CB 33.147 33.147 31.648 1.499 RESID 125 (V): H 7.618 7.618 8.097 -0.479 RESID 126 (E): N 128.319 128.319 127.192 1.127 RESID 126 (E): HA 4.228 4.228 4.174 0.054 RESID 126 (E): C 177.986 177.986 177.529 0.457 RESID 126 (E): CA 56.323 56.323 56.268 0.055 RESID 126 (E): CB 30.158 30.158 30.303 -0.145 RESID 126 (E): H 8.727 8.727 8.117 0.610 RESID 127 (S): N 122.970 122.970 117.062 5.908 RESID 127 (S): HA 4.074 4.074 4.225 -0.151 RESID 127 (S): C 176.633 176.633 176.294 0.339 RESID 127 (S): CA 62.598 62.598 61.476 1.122 RESID 127 (S): CB 62.511 62.511 63.380 -0.869 RESID 127 (S): H 9.421 9.421 8.900 0.521 RESID 128 (R): N 119.141 119.141 121.651 -2.510 RESID 128 (R): HA 4.028 4.028 4.046 -0.018 RESID 128 (R): C 177.739 177.739 178.320 -0.581 RESID 128 (R): CA 58.785 58.785 58.973 -0.188 RESID 128 (R): CB 29.752 29.752 29.183 0.569 RESID 128 (R): H 8.675 8.675 8.558 0.117 RESID 129 (Q): N 118.050 118.050 117.158 0.892 RESID 129 (Q): HA 4.091 4.091 4.016 0.075 RESID 129 (Q): C 179.009 179.009 177.670 1.339 RESID 129 (Q): CA 58.389 58.389 59.076 -0.687 RESID 129 (Q): CB 28.916 28.916 28.226 0.690 RESID 129 (Q): H 6.796 6.796 8.497 -1.701 RESID 130 (A): N 124.769 124.769 121.733 3.036 RESID 130 (A): HA 3.933 3.933 3.840 0.093 RESID 130 (A): C 178.155 178.155 179.487 -1.332 RESID 130 (A): CA 54.760 54.760 54.582 0.178 RESID 130 (A): CB 18.546 18.546 17.770 0.776 RESID 130 (A): H 7.017 7.017 7.320 -0.303 RESID 131 (Q): N 119.215 119.215 117.712 1.503 RESID 131 (Q): HA 3.720 3.720 3.737 -0.017 RESID 131 (Q): C 179.387 179.387 178.086 1.301 RESID 131 (Q): CA 58.815 58.815 59.414 -0.599 RESID 131 (Q): CB 28.503 28.503 28.562 -0.059 RESID 131 (Q): H 8.602 8.602 8.277 0.325 RESID 132 (D): N 121.298 121.298 120.800 0.498 RESID 132 (D): HA 4.371 4.371 4.318 0.053 RESID 132 (D): C 178.855 178.855 178.511 0.344 RESID 132 (D): CA 57.425 57.425 57.229 0.196 RESID 132 (D): CB 40.860 40.860 40.703 0.157 RESID 132 (D): H 8.203 8.203 7.853 0.350 RESID 133 (L): N 124.786 124.786 120.115 4.671 RESID 133 (L): HA 3.888 3.888 3.950 -0.062 RESID 133 (L): C 178.953 178.953 178.346 0.607 RESID 133 (L): CA 57.827 57.827 57.778 0.049 RESID 133 (L): CB 41.837 41.837 41.304 0.533 RESID 133 (L): H 7.485 7.485 7.306 0.179 RESID 134 (A): N 123.038 123.038 121.013 2.025 RESID 134 (A): HA 3.783 3.783 3.988 -0.205 RESID 134 (A): C 179.902 179.902 179.071 0.831 RESID 134 (A): CA 55.832 55.832 54.875 0.957 RESID 134 (A): CB 18.120 18.120 18.473 -0.353 RESID 134 (A): H 8.426 8.426 7.717 0.709 RESID 135 (R): N 119.537 119.537 117.117 2.420 RESID 135 (R): HA 4.194 4.194 4.045 0.149 RESID 135 (R): C 180.037 180.037 178.356 1.681 RESID 135 (R): CA 59.331 59.331 58.877 0.454 RESID 135 (R): CB 29.864 29.864 30.145 -0.281 RESID 135 (R): H 8.459 8.459 8.446 0.013 RESID 136 (S): N 118.958 118.958 114.675 4.283 RESID 136 (S): HA 4.277 4.277 4.215 0.062 RESID 136 (S): C 176.127 176.127 175.424 0.703 RESID 136 (S): CA 61.509 61.509 60.822 0.687 RESID 136 (S): CB 62.529 62.529 63.049 -0.520 RESID 136 (S): H 7.944 7.944 7.481 0.463 RESID 137 (Y): N 121.309 121.309 119.208 2.101 RESID 137 (Y): HA 4.907 4.907 4.490 0.417 RESID 137 (Y): C 176.279 176.279 176.517 -0.238 RESID 137 (Y): CA 54.737 54.737 57.456 -2.719 RESID 137 (Y): CB 38.830 38.830 38.697 0.133 RESID 137 (Y): H 7.623 7.623 7.118 0.505 RESID 138 (G): N 112.193 112.193 107.552 4.641 RESID 138 (G): C 175.077 175.077 174.620 0.457 RESID 138 (G): CA 46.439 46.439 45.475 0.964 RESID 138 (G): H 8.328 8.328 7.528 0.800 RESID 139 (I): N 114.227 114.227 116.640 -2.413 RESID 139 (I): HA 5.241 5.241 4.793 0.448 RESID 139 (I): CA 58.420 58.420 57.963 0.457 RESID 139 (I): CB 38.543 38.543 39.130 -0.587 RESID 139 (I): H 8.059 8.059 7.505 0.554 RESID 140 (P): HA 4.627 4.627 4.524 0.103 RESID 140 (P): C 174.570 174.570 175.239 -0.669 RESID 140 (P): CA 62.362 62.362 62.408 -0.046 RESID 140 (P): CB 33.057 33.057 32.504 0.553 RESID 141 (Y): N 121.135 121.135 122.258 -1.123 RESID 141 (Y): HA 5.997 5.997 5.619 0.378 RESID 141 (Y): C 174.492 174.492 174.650 -0.158 RESID 141 (Y): CA 54.912 54.912 56.282 -1.370 RESID 141 (Y): CB 40.972 40.972 40.782 0.190 RESID 141 (Y): H 8.252 8.252 8.371 -0.119 RESID 142 (I): N 131.362 131.362 128.452 2.910 RESID 142 (I): HA 3.948 3.948 4.252 -0.304 RESID 142 (I): C 172.977 172.977 174.228 -1.251 RESID 142 (I): CA 59.383 59.383 59.494 -0.111 RESID 142 (I): CB 42.260 42.260 41.812 0.448 RESID 142 (I): H 8.495 8.495 8.200 0.295 RESID 143 (E): N 125.874 125.874 124.489 1.385 RESID 143 (E): HA 4.788 4.788 4.671 0.117 RESID 143 (E): C 176.128 176.128 175.568 0.560 RESID 143 (E): CA 55.647 55.647 55.369 0.278 RESID 143 (E): CB 29.727 29.727 31.552 -1.825 RESID 143 (E): H 7.827 7.827 8.607 -0.780 RESID 144 (T): N 113.629 113.629 114.302 -0.673 RESID 144 (T): HA 5.081 5.081 5.238 -0.157 RESID 144 (T): C 176.136 176.136 173.208 2.928 RESID 144 (T): CA 59.464 59.464 59.761 -0.297 RESID 144 (T): CB 73.639 73.639 71.744 1.895 RESID 144 (T): H 8.800 8.800 8.457 0.343 RESID 145 (S): N 113.706 113.706 115.162 -1.456 RESID 145 (S): HA 4.883 4.883 5.106 -0.223 RESID 145 (S): C 175.707 175.707 173.510 2.197 RESID 145 (S): CA 57.438 57.438 56.680 0.758 RESID 145 (S): CB 64.470 64.470 65.683 -1.213 RESID 145 (S): H 8.807 8.807 8.269 0.538 RESID 146 (A): N 133.500 133.500 129.290 4.210 RESID 146 (A): HA 3.890 3.890 4.155 -0.265 RESID 146 (A): C 175.632 175.632 177.095 -1.463 RESID 146 (A): CA 54.416 54.416 54.514 -0.098 RESID 146 (A): CB 18.605 18.605 19.027 -0.422 RESID 146 (A): H 9.134 9.134 8.653 0.481 RESID 147 (K): N 117.223 117.223 117.613 -0.390 RESID 147 (K): HA 2.616 2.616 3.696 -1.080 RESID 147 (K): C 177.045 177.045 176.813 0.232 RESID 147 (K): CA 58.119 58.119 57.955 0.164 RESID 147 (K): CB 33.956 33.956 32.791 1.165 RESID 147 (K): H 7.042 7.042 7.881 -0.839 RESID 148 (T): N 107.404 107.404 108.794 -1.390 RESID 148 (T): HA 4.157 4.157 4.347 -0.190 RESID 148 (T): C 175.979 175.979 174.198 1.781 RESID 148 (T): CA 61.489 61.489 60.596 0.892 RESID 148 (T): CB 69.911 69.911 68.198 1.713 RESID 148 (T): H 7.721 7.721 7.818 -0.097 RESID 149 (R): N 119.268 119.268 116.912 2.356 RESID 149 (R): HA 3.476 3.476 3.889 -0.413 RESID 149 (R): C 175.481 175.481 174.872 0.609 RESID 149 (R): CA 59.653 59.653 56.862 2.791 RESID 149 (R): CB 30.445 30.445 26.962 3.483 RESID 149 (R): H 7.814 7.814 7.394 0.420 RESID 150 (Q): N 125.391 125.391 122.566 2.825 RESID 150 (Q): HA 4.065 4.065 4.418 -0.353 RESID 150 (Q): C 177.007 177.007 175.988 1.019 RESID 150 (Q): CA 57.433 57.433 54.973 2.460 RESID 150 (Q): CB 28.472 28.472 29.793 -1.321 RESID 150 (Q): H 7.833 7.833 7.452 0.381 RESID 151 (G): N 116.380 116.380 114.017 2.363 RESID 151 (G): C 173.581 173.581 174.669 -1.088 RESID 151 (G): CA 46.945 46.945 46.391 0.554 RESID 151 (G): H 8.936 8.936 8.878 0.058 RESID 152 (V): N 121.822 121.822 119.542 2.280 RESID 152 (V): HA 3.221 3.221 3.538 -0.317 RESID 152 (V): C 177.006 177.006 177.444 -0.438 RESID 152 (V): CA 68.314 68.314 65.616 2.698 RESID 152 (V): CB 31.473 31.473 31.425 0.048 RESID 152 (V): H 7.099 7.099 8.120 -1.021 RESID 153 (E): N 118.087 118.087 117.878 0.209 RESID 153 (E): HA 3.305 3.305 3.501 -0.196 RESID 153 (E): C 177.163 177.163 178.289 -1.126 RESID 153 (E): CA 60.407 60.407 59.604 0.803 RESID 153 (E): CB 28.787 28.787 28.885 -0.098 RESID 153 (E): H 8.271 8.271 8.567 -0.296 RESID 154 (D): N 117.624 117.624 120.150 -2.526 RESID 154 (D): HA 4.205 4.205 4.581 -0.376 RESID 154 (D): C 179.366 179.366 178.063 1.303 RESID 154 (D): CA 57.288 57.288 57.509 -0.221 RESID 154 (D): CB 40.040 40.040 40.525 -0.485 RESID 154 (D): H 8.145 8.145 8.120 0.025 RESID 155 (A): N 125.270 125.270 122.635 2.635 RESID 155 (A): HA 3.749 3.749 4.065 -0.316 RESID 155 (A): C 177.684 177.684 179.933 -2.249 RESID 155 (A): CA 56.295 56.295 55.041 1.254 RESID 155 (A): CB 17.397 17.397 18.565 -1.168 RESID 155 (A): H 8.603 8.603 7.588 1.015 RESID 156 (F): N 113.772 113.772 117.463 -3.691 RESID 156 (F): HA 3.912 3.912 4.103 -0.191 RESID 156 (F): C 177.975 177.975 177.935 0.040 RESID 156 (F): CA 62.851 62.851 60.880 1.971 RESID 156 (F): CB 39.472 39.472 38.182 1.290 RESID 156 (F): H 7.236 7.236 7.768 -0.532 RESID 157 (Y): N 120.499 120.499 117.879 2.620 RESID 157 (Y): HA 4.355 4.355 4.180 0.175 RESID 157 (Y): C 179.097 179.097 178.366 0.731 RESID 157 (Y): CA 58.309 58.309 60.298 -1.989 RESID 157 (Y): CB 35.012 35.012 37.423 -2.411 RESID 157 (Y): H 9.573 9.573 8.368 1.205 RESID 158 (T): N 118.206 118.206 115.331 2.875 RESID 158 (T): HA 3.903 3.903 4.001 -0.098 RESID 158 (T): C 175.656 175.656 176.315 -0.659 RESID 158 (T): CA 67.484 67.484 66.223 1.261 RESID 158 (T): CB 67.819 67.819 68.356 -0.537 RESID 158 (T): H 8.538 8.538 8.583 -0.045 RESID 159 (L): N 122.864 122.864 122.764 0.100 RESID 159 (L): HA 3.871 3.871 4.054 -0.183 RESID 159 (L): C 177.513 177.513 177.724 -0.211 RESID 159 (L): CA 57.991 57.991 57.956 0.035 RESID 159 (L): CB 40.181 40.181 41.286 -1.105 RESID 159 (L): H 7.232 7.232 7.522 -0.290 RESID 160 (V): N 120.322 120.322 118.785 1.537 RESID 160 (V): HA 3.045 3.045 3.283 -0.238 RESID 160 (V): C 177.474 177.474 178.171 -0.697 RESID 160 (V): CA 67.389 67.389 67.236 0.153 RESID 160 (V): CB 30.944 30.944 31.165 -0.221 RESID 160 (V): H 7.517 7.517 7.495 0.022 RESID 161 (R): N 120.151 120.151 118.422 1.729 RESID 161 (R): HA 3.772 3.772 4.019 -0.247 RESID 161 (R): C 179.030 179.030 178.611 0.419 RESID 161 (R): CA 60.935 60.935 59.757 1.179 RESID 161 (R): CB 29.586 29.586 30.076 -0.490 RESID 161 (R): H 8.044 8.044 7.501 0.543 RESID 162 (E): N 119.201 119.201 120.849 -1.648 RESID 162 (E): HA 4.050 4.050 4.145 -0.095 RESID 162 (E): C 179.805 179.805 179.013 0.792 RESID 162 (E): CA 58.867 58.867 59.306 -0.439 RESID 162 (E): CB 30.330 30.330 29.289 1.041 RESID 162 (E): H 8.171 8.171 7.836 0.335 RESID 163 (I): N 123.244 123.244 119.567 3.677 RESID 163 (I): HA 3.583 3.583 3.705 -0.122 RESID 163 (I): C 178.906 178.906 178.722 0.184 RESID 163 (I): CA 66.023 66.023 65.510 0.513 RESID 163 (I): CB 38.204 38.204 37.831 0.373 RESID 163 (I): H 8.174 8.174 8.493 -0.319 RESID 164 (R): N 119.842 119.842 119.040 0.802 RESID 164 (R): HA 4.140 4.140 4.079 0.061 RESID 164 (R): C 177.532 177.532 178.452 -0.920 RESID 164 (R): CA 58.944 58.944 59.079 -0.135 RESID 164 (R): CB 31.206 31.206 29.893 1.313 RESID 164 (R): H 8.405 8.405 7.612 0.793 RESID 165 (Q): N 116.762 116.762 116.410 0.352 RESID 165 (Q): HA 4.343 4.343 4.170 0.173 RESID 165 (Q): C 175.218 175.218 176.666 -1.448 RESID 165 (Q): CA 56.100 56.100 57.791 -1.692 RESID 165 (Q): CB 29.236 29.236 29.180 0.056 RESID 165 (Q): H 7.646 7.646 7.669 -0.023 N HA C CA CB H RESID 3 (E): 2.592 0.874 0.242 -2.380 1.499 -0.222 RESID 4 (Y): -2.476 0.502 -0.893 -0.634 1.044 0.452 RESID 5 (K): -0.292 0.423 0.450 -0.097 -0.857 0.322 RESID 6 (L): 1.430 0.260 -0.482 -0.819 -0.111 0.672 RESID 7 (V): 3.857 0.522 -0.626 ----- 3.212 -0.453 RESID 8 (V): 2.259 0.253 -0.400 0.658 0.583 1.157 RESID 9 (V): 6.278 0.006 -1.427 0.133 0.630 0.851 RESID 10 (G): 2.631 ----- -0.119 -1.852 ----- -0.550 RESID 11 (A): 0.439 -0.630 -0.440 1.058 0.256 0.146 RESID 12 (G): -1.219 ----- 0.848 0.957 ----- 0.484 RESID 13 (G): 2.467 ----- -0.110 1.918 ----- 0.697 RESID 14 (V): -3.228 -0.457 -1.460 2.283 -1.084 -0.209 RESID 15 (G): -0.037 ----- -1.733 -0.697 ----- 0.171 RESID 16 (K): 4.121 -0.479 1.151 1.615 -2.537 1.245 RESID 17 (S): 7.209 -0.150 -0.499 0.514 -1.227 0.986 RESID 18 (A): 1.684 -0.005 2.382 -0.158 0.038 1.196 RESID 19 (L): 3.784 -0.004 -1.828 0.514 1.541 1.080 RESID 20 (T): 1.339 -0.820 -1.227 0.859 -0.695 0.138 RESID 21 (I): 0.544 -0.325 -2.578 -0.457 -0.779 0.412 RESID 22 (Q): 2.404 0.277 0.435 0.106 1.167 -0.037 RESID 23 (L): 2.562 -0.237 0.907 2.074 -0.382 -0.137 RESID 24 (I): -2.319 -0.250 -1.017 -0.873 -0.716 0.729 RESID 25 (Q): -0.827 0.491 -0.215 -1.791 0.660 0.680 RESID 26 (N): 4.159 0.192 -0.612 -0.147 0.873 -0.657 RESID 27 (H): -2.242 0.090 -1.851 0.279 2.317 -1.296 RESID 28 (F): 5.257 0.856 0.610 -2.561 1.779 0.648 RESID 29 (V): 1.046 0.140 -1.558 -2.961 2.282 -0.634 RESID 30 (D): -4.152 -0.364 0.926 0.343 -1.077 -0.789 RESID 31 (E): 0.894 -0.071 0.223 -0.358 -0.723 -0.072 RESID 32 (Y): 2.842 -0.485 0.180 0.704 -0.947 0.302 RESID 33 (D): 5.365 -0.093 ----- -0.409 0.507 -0.790 RESID 34 (P): ----- -0.168 -0.320 -0.263 -0.142 ----- RESID 35 (S): 4.027 0.030 0.065 -0.266 0.288 0.172 RESID 36 (I): 5.054 -0.298 0.339 1.967 -0.560 0.533 RESID 37 (E): 5.053 0.347 2.879 -1.602 1.040 -0.541 RESID 38 (D): 7.396 0.427 0.358 -0.919 2.001 -0.171 RESID 39 (S): 2.152 0.617 0.211 -0.686 0.395 0.568 RESID 40 (Y): 1.222 -0.138 0.094 0.646 -0.984 0.262 RESID 41 (R): 3.380 0.590 1.524 -0.725 0.959 -0.304 RESID 42 (K): 0.051 -0.090 -1.236 1.126 2.249 0.335 RESID 43 (Q): 4.468 0.703 0.133 -0.126 0.227 0.231 RESID 44 (V): 0.878 0.062 -0.335 -0.138 0.000 0.471 RESID 45 (V): 1.789 -0.043 -0.181 -0.094 0.801 -0.260 RESID 46 (I): -0.523 -0.289 0.484 0.433 -0.937 0.022 RESID 47 (D): 6.678 -0.051 -0.304 0.246 -1.177 0.589 RESID 48 (G): 0.765 ----- -0.821 0.075 ----- -0.234 RESID 49 (E): 1.944 0.064 -0.108 0.151 0.319 -0.106 RESID 50 (T): 8.472 0.064 -0.889 -0.370 -1.140 0.447 RESID 51 (C): 1.679 0.340 -1.816 -2.059 -0.229 0.560 RESID 52 (L): 0.458 0.182 -0.672 -0.968 0.867 -0.281 RESID 53 (L): -0.723 0.180 -0.895 -0.412 -0.262 -0.256 RESID 54 (D): 1.131 0.401 -0.349 -1.940 1.430 0.082 RESID 55 (I): 0.440 0.524 0.140 1.616 2.476 0.401 RESID 56 (L): 2.354 0.188 -0.329 -0.034 -1.800 1.230 RESID 57 (D): 3.267 0.053 0.605 0.002 -0.436 0.249 RESID 58 (T): -2.589 0.217 -1.508 0.540 0.706 -0.207 RESID 59 (A): 2.463 0.518 1.690 -0.685 0.919 0.065 RESID 60 (G): 7.752 ----- -1.168 0.323 ----- 0.799 RESID 61 (Q): 1.735 0.137 0.115 -0.764 0.724 -0.163 RESID 62 (E): 5.756 0.090 1.409 0.156 1.173 0.645 RESID 63 (E): 5.609 0.191 1.175 -0.724 2.013 -0.085 RESID 64 (Y): 2.722 -0.152 0.972 1.497 -0.709 0.316 RESID 65 (S): 2.110 -0.036 -1.124 -1.708 0.307 -0.629 RESID 66 (A): 3.719 0.144 0.346 -0.347 0.043 0.448 RESID 67 (M): 1.243 0.196 -0.707 0.457 -0.302 0.194 RESID 68 (R): 1.359 -0.241 -0.552 -0.768 -0.211 -0.128 RESID 69 (D): 1.279 -0.257 0.058 0.544 -0.138 -0.204 RESID 70 (Q): -0.631 0.063 0.434 0.100 -0.361 0.418 RESID 71 (Y): 1.894 0.163 0.225 -0.661 -0.921 0.826 RESID 72 (M): 1.667 0.418 -1.741 -0.715 0.515 0.756 RESID 73 (R): 2.408 -0.303 0.835 1.074 -0.317 0.349 RESID 74 (T): 2.731 -0.210 1.309 1.435 0.429 0.457 RESID 75 (G): -0.233 ----- -1.570 2.414 ----- 0.224 RESID 76 (E): -1.608 0.306 0.487 -2.227 1.539 0.224 RESID 77 (G): -1.676 ----- -0.962 0.756 ----- -0.155 RESID 78 (F): 3.333 0.132 -0.505 1.073 0.631 -0.427 RESID 79 (L): 3.600 -0.476 -0.462 0.234 -2.762 0.886 RESID 80 (C): 0.702 0.103 -0.820 -0.619 -1.683 -0.431 RESID 81 (V): 0.193 0.354 0.228 -0.601 1.090 0.940 RESID 82 (F): -1.416 -0.188 -1.810 0.045 -2.772 0.770 RESID 83 (A): -2.609 0.577 0.947 -0.006 2.070 0.361 RESID 84 (I): -6.033 0.538 -2.519 -1.207 0.747 0.981 RESID 85 (N): 0.007 0.453 -0.240 -2.416 -0.610 -0.611 RESID 86 (N): 1.933 0.158 -0.795 -0.282 0.107 0.296 RESID 87 (T): 4.916 -0.434 -0.160 0.734 -0.755 0.585 RESID 88 (K): 3.428 0.028 -0.645 -0.341 -1.113 0.286 RESID 89 (S): -0.254 -0.160 -1.079 -0.036 0.809 -0.313 RESID 90 (F): 3.826 -0.171 0.485 -0.738 1.278 -0.402 RESID 91 (E): 5.218 0.074 1.392 0.148 -0.123 0.805 RESID 92 (D): -2.010 0.219 -1.027 -1.202 0.739 0.760 RESID 93 (I): 4.085 -0.127 -0.268 -0.789 -2.205 -0.102 RESID 94 (H): -1.650 -0.237 0.106 0.264 0.261 0.110 RESID 95 (Q): -0.971 0.079 0.808 0.244 0.296 -0.268 RESID 96 (Y): -0.240 -0.101 -0.417 2.201 -0.310 -0.847 RESID 97 (R): 0.682 -0.171 -0.451 0.585 -0.970 0.830 RESID 98 (E): -0.299 -0.120 0.021 -0.758 0.541 0.506 RESID 99 (Q): 3.573 -0.136 -0.709 0.410 -0.390 0.475 RESID 100 (I): 0.813 -0.419 -0.927 0.726 0.527 0.629 RESID 101 (K): -0.983 -0.094 0.085 0.177 0.282 0.151 RESID 102 (R): -0.195 0.129 1.250 -0.251 -0.133 0.444 RESID 103 (V): 0.399 0.047 -0.044 -0.050 -0.183 0.723 RESID 104 (K): 0.471 0.181 -0.424 -2.320 -2.051 -0.168 RESID 105 (D): 4.489 -0.101 -0.458 -0.736 0.443 -0.020 RESID 106 (S): -0.893 0.032 0.031 -0.576 -0.136 0.031 RESID 107 (D): 1.579 0.120 -0.235 -1.243 0.891 -0.159 RESID 108 (D): 1.252 0.280 -1.341 -1.339 1.865 0.049 RESID 109 (V): 4.910 0.011 ----- 1.664 1.579 0.022 RESID 110 (P): ----- -0.097 0.334 0.532 1.090 ----- RESID 111 (M): 4.813 0.565 -0.081 -0.034 1.266 0.473 RESID 112 (V): 2.782 -0.200 -0.340 0.042 0.700 -0.789 RESID 113 (L): 3.609 0.005 -1.426 0.190 -0.408 0.711 RESID 114 (V): 2.215 0.046 -1.964 0.025 1.143 0.093 RESID 115 (G): 3.110 ----- -2.050 1.264 ----- -1.125 RESID 116 (N): -1.923 0.781 -0.627 -1.190 1.399 0.690 RESID 117 (K): -1.752 0.372 1.745 0.195 0.761 -1.401 RESID 118 (C): -1.276 0.049 -1.818 0.548 -1.813 0.674 RESID 119 (D): -1.976 -0.087 -1.276 -0.457 -0.069 0.812 RESID 120 (L): 0.440 0.106 -0.123 -0.369 -0.796 -0.131 RESID 121 (A): -1.835 -0.066 2.115 0.573 0.073 -0.297 RESID 122 (A): 1.394 0.024 -0.513 -0.102 -1.658 0.029 RESID 123 (R): 1.688 -0.270 0.729 0.054 2.005 0.021 RESID 124 (T): -0.300 0.148 -0.865 -0.600 -1.048 0.462 RESID 125 (V): 0.846 -0.008 0.655 -0.448 1.499 -0.479 RESID 126 (E): 1.127 0.054 0.457 0.055 -0.145 0.610 RESID 127 (S): 5.908 -0.151 0.339 1.122 -0.869 0.521 RESID 128 (R): -2.510 -0.018 -0.581 -0.188 0.569 0.117 RESID 129 (Q): 0.892 0.075 1.339 -0.687 0.690 -1.701 RESID 130 (A): 3.036 0.093 -1.332 0.178 0.776 -0.303 RESID 131 (Q): 1.503 -0.017 1.301 -0.599 -0.059 0.325 RESID 132 (D): 0.498 0.053 0.344 0.196 0.157 0.350 RESID 133 (L): 4.671 -0.062 0.607 0.049 0.533 0.179 RESID 134 (A): 2.025 -0.205 0.831 0.957 -0.353 0.709 RESID 135 (R): 2.420 0.149 1.681 0.454 -0.281 0.013 RESID 136 (S): 4.283 0.062 0.703 0.687 -0.520 0.463 RESID 137 (Y): 2.101 0.417 -0.238 -2.719 0.133 0.505 RESID 138 (G): 4.641 ----- 0.457 0.964 ----- 0.800 RESID 139 (I): -2.413 0.448 ----- 0.457 -0.587 0.554 RESID 140 (P): ----- 0.103 -0.669 -0.046 0.553 ----- RESID 141 (Y): -1.123 0.378 -0.158 -1.370 0.190 -0.119 RESID 142 (I): 2.910 -0.304 -1.251 -0.111 0.448 0.295 RESID 143 (E): 1.385 0.117 0.560 0.278 -1.825 -0.780 RESID 144 (T): -0.673 -0.157 2.928 -0.297 1.895 0.343 RESID 145 (S): -1.456 -0.223 2.197 0.758 -1.213 0.538 RESID 146 (A): 4.210 -0.265 -1.463 -0.098 -0.422 0.481 RESID 147 (K): -0.390 -1.080 0.232 0.164 1.165 -0.839 RESID 148 (T): -1.390 -0.190 1.781 0.892 1.713 -0.097 RESID 149 (R): 2.356 -0.413 0.609 2.791 3.483 0.420 RESID 150 (Q): 2.825 -0.353 1.019 2.460 -1.321 0.381 RESID 151 (G): 2.363 ----- -1.088 0.554 ----- 0.058 RESID 152 (V): 2.280 -0.317 -0.438 2.698 0.048 -1.021 RESID 153 (E): 0.209 -0.196 -1.126 0.803 -0.098 -0.296 RESID 154 (D): -2.526 -0.376 1.303 -0.221 -0.485 0.025 RESID 155 (A): 2.635 -0.316 -2.249 1.254 -1.168 1.015 RESID 156 (F): -3.691 -0.191 0.040 1.971 1.290 -0.532 RESID 157 (Y): 2.620 0.175 0.731 -1.989 -2.411 1.205 RESID 158 (T): 2.875 -0.098 -0.659 1.261 -0.537 -0.045 RESID 159 (L): 0.100 -0.183 -0.211 0.035 -1.105 -0.290 RESID 160 (V): 1.537 -0.238 -0.697 0.153 -0.221 0.022 RESID 161 (R): 1.729 -0.247 0.419 1.179 -0.490 0.543 RESID 162 (E): -1.648 -0.095 0.792 -0.439 1.041 0.335 RESID 163 (I): 3.677 -0.122 0.184 0.513 0.373 -0.319 RESID 164 (R): 0.802 0.061 -0.920 -0.135 1.313 0.793 RESID 165 (Q): 0.352 0.173 -1.448 -1.692 0.056 -0.023 DATA CS_STAT_INFO N RMS: 2.998 ppm Count: 161 Average Difference: -1.544 +/- 2.577 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 175 Average Difference: -0.012 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 1.053 ppm Count: 161 Average Difference: 0.142 +/- 1.046 ppm DATA CS_STAT_INFO CA RMS: 1.081 ppm Count: 163 Average Difference: -0.009 +/- 1.085 ppm DATA CS_STAT_INFO CB RMS: 1.153 ppm Count: 153 Average Difference: -0.141 +/- 1.148 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 161 Average Difference: -0.167 +/- 0.547 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): N 124.188 124.188 119.368 4.820 RESID 2 (T): HA 3.983 3.983 4.173 -0.190 RESID 2 (T): C 171.971 171.971 172.968 -0.997 RESID 2 (T): CA 63.551 63.551 63.365 0.186 RESID 2 (T): CB 69.619 69.619 69.436 0.183 RESID 2 (T): H 8.667 8.667 8.743 -0.076 RESID 3 (E): N 127.895 127.895 123.470 4.425 RESID 3 (E): HA 5.280 5.280 4.321 0.959 RESID 3 (E): C 175.089 175.089 175.186 -0.097 RESID 3 (E): CA 53.636 53.636 55.841 -2.205 RESID 3 (E): CB 32.029 32.029 31.399 0.630 RESID 3 (E): H 8.316 8.316 8.273 0.043 RESID 4 (Y): N 123.375 123.375 124.633 -1.258 RESID 4 (Y): HA 5.131 5.131 4.680 0.451 RESID 4 (Y): C 174.621 174.621 174.773 -0.152 RESID 4 (Y): CA 56.649 56.649 56.472 0.177 RESID 4 (Y): CB 41.323 41.323 40.304 1.019 RESID 4 (Y): H 8.739 8.739 8.204 0.535 RESID 5 (K): N 125.147 125.147 126.326 -1.179 RESID 5 (K): HA 5.168 5.168 4.432 0.736 RESID 5 (K): C 175.291 175.291 175.079 0.212 RESID 5 (K): CA 55.145 55.145 55.818 -0.673 RESID 5 (K): CB 32.225 32.225 32.417 -0.192 RESID 5 (K): H 9.142 9.142 8.882 0.260 RESID 6 (L): N 127.306 127.306 127.314 -0.008 RESID 6 (L): HA 4.970 4.970 4.273 0.697 RESID 6 (L): C 175.298 175.298 174.719 0.579 RESID 6 (L): CA 52.743 52.743 54.542 -1.799 RESID 6 (L): CB 43.063 43.063 43.397 -0.334 RESID 6 (L): H 9.150 9.150 8.991 0.159 RESID 7 (V): N 123.170 123.170 126.157 -2.987 RESID 7 (V): HA 4.827 4.827 4.379 0.448 RESID 7 (V): C 174.230 174.230 175.298 -1.068 RESID 7 (V): CB 34.048 34.048 32.087 1.961 RESID 7 (V): H 8.113 8.113 7.880 0.233 RESID 8 (V): N 129.854 129.854 128.230 1.624 RESID 8 (V): HA 4.669 4.669 4.070 0.599 RESID 8 (V): C 175.377 175.377 175.713 -0.336 RESID 8 (V): CA 61.935 61.935 62.705 -0.770 RESID 8 (V): CB 32.496 32.496 31.358 1.138 RESID 8 (V): H 8.707 8.707 8.731 -0.024 RESID 9 (V): N 121.835 121.835 117.180 4.655 RESID 9 (V): HA 4.616 4.616 4.496 0.120 RESID 9 (V): C 172.824 172.824 174.071 -1.247 RESID 9 (V): CA 58.963 58.963 59.184 -0.221 RESID 9 (V): CB 35.405 35.405 34.253 1.152 RESID 9 (V): H 9.107 9.107 8.692 0.415 RESID 10 (G): N 109.233 109.233 105.407 3.826 RESID 10 (G): C 172.504 172.504 173.159 -0.655 RESID 10 (G): CA 43.848 43.848 44.020 -0.172 RESID 10 (G): H 7.394 7.394 7.169 0.225 RESID 11 (A): N 123.120 123.120 123.321 -0.201 RESID 11 (A): HA 4.547 4.547 4.553 -0.006 RESID 11 (A): C 177.371 177.371 178.451 -1.080 RESID 11 (A): CA 52.236 52.236 52.854 -0.618 RESID 11 (A): CB 19.807 19.807 19.446 0.361 RESID 11 (A): H 9.054 9.054 8.361 0.693 RESID 12 (G): N 107.391 107.391 109.219 -1.828 RESID 12 (G): C 176.858 176.858 175.180 1.678 RESID 12 (G): CA 46.465 46.465 46.812 -0.347 RESID 12 (G): H 8.694 8.694 8.914 -0.220 RESID 13 (G): N 114.596 114.596 107.823 6.773 RESID 13 (G): C 174.661 174.661 175.234 -0.573 RESID 13 (G): CA 46.545 46.545 45.847 0.698 RESID 13 (G): H 8.916 8.916 8.195 0.721 RESID 14 (V): N 113.376 113.376 115.616 -2.240 RESID 14 (V): HA 4.008 4.008 3.671 0.337 RESID 14 (V): C 174.469 174.469 175.371 -0.902 RESID 14 (V): CA 62.825 62.825 62.394 0.431 RESID 14 (V): CB 31.740 31.740 30.538 1.202 RESID 14 (V): H 7.427 7.427 8.405 -0.978 RESID 15 (G): N 109.392 109.392 104.471 4.921 RESID 15 (G): C 173.254 173.254 174.956 -1.702 RESID 15 (G): CA 45.708 45.708 45.889 -0.181 RESID 15 (G): H 8.388 8.388 8.254 0.134 RESID 16 (K): N 124.844 124.844 120.372 4.472 RESID 16 (K): HA 3.537 3.537 4.110 -0.573 RESID 16 (K): C 179.106 179.106 177.746 1.360 RESID 16 (K): CA 60.990 60.990 59.129 1.861 RESID 16 (K): CB 29.967 29.967 32.806 -2.839 RESID 16 (K): H 9.097 9.097 8.319 0.778 RESID 17 (S): N 121.228 121.228 114.285 6.943 RESID 17 (S): HA 4.292 4.292 4.353 -0.061 RESID 17 (S): C 175.697 175.697 176.138 -0.441 RESID 17 (S): CA 61.346 61.346 61.344 0.002 RESID 17 (S): CB 61.337 61.337 62.698 -1.361 RESID 17 (S): H 9.546 9.546 8.599 0.947 RESID 18 (A): N 126.557 126.557 124.124 2.433 RESID 18 (A): HA 3.946 3.946 3.788 0.158 RESID 18 (A): C 181.834 181.834 178.967 2.867 RESID 18 (A): CA 54.587 54.587 54.304 0.283 RESID 18 (A): CB 18.539 18.539 17.723 0.816 RESID 18 (A): H 9.189 9.189 8.303 0.886 RESID 19 (L): N 121.712 121.712 117.608 4.104 RESID 19 (L): HA 3.878 3.878 3.858 0.020 RESID 19 (L): C 177.485 177.485 178.732 -1.247 RESID 19 (L): CA 58.729 58.729 57.973 0.756 RESID 19 (L): CB 43.227 43.227 42.052 1.175 RESID 19 (L): H 8.817 8.817 7.605 1.212 RESID 20 (T): N 118.148 118.148 116.135 2.013 RESID 20 (T): HA 3.401 3.401 4.148 -0.747 RESID 20 (T): C 175.714 175.714 176.495 -0.781 RESID 20 (T): CA 68.122 68.122 66.740 1.382 RESID 20 (T): CB 68.196 68.196 68.768 -0.572 RESID 20 (T): H 7.517 7.517 7.400 0.117 RESID 21 (I): N 121.987 121.987 121.634 0.353 RESID 21 (I): HA 3.302 3.302 3.381 -0.079 RESID 21 (I): C 175.380 175.380 177.825 -2.445 RESID 21 (I): CA 64.278 64.278 63.586 0.692 RESID 21 (I): CB 36.758 36.758 36.116 0.642 RESID 21 (I): H 8.950 8.950 7.285 1.665 RESID 22 (Q): N 121.898 121.898 117.552 4.346 RESID 22 (Q): HA 4.334 4.334 3.825 0.509 RESID 22 (Q): C 179.058 179.058 178.818 0.240 RESID 22 (Q): CA 58.796 58.796 58.336 0.460 RESID 22 (Q): CB 29.752 29.752 28.230 1.522 RESID 22 (Q): H 8.094 8.094 7.483 0.611 RESID 23 (L): N 121.426 121.426 120.405 1.021 RESID 23 (L): HA 3.765 3.765 3.990 -0.225 RESID 23 (L): C 178.155 178.155 178.272 -0.117 RESID 23 (L): CA 58.304 58.304 56.440 1.864 RESID 23 (L): CB 40.637 40.637 41.355 -0.718 RESID 23 (L): H 7.746 7.746 6.960 0.786 RESID 24 (I): N 115.325 115.325 117.349 -2.024 RESID 24 (I): HA 3.697 3.697 3.570 0.127 RESID 24 (I): C 177.421 177.421 178.643 -1.222 RESID 24 (I): CA 62.050 62.050 64.275 -2.225 RESID 24 (I): CB 37.183 37.183 36.826 0.357 RESID 24 (I): H 8.115 8.115 8.222 -0.107 RESID 25 (Q): N 117.213 117.213 118.693 -1.480 RESID 25 (Q): HA 4.539 4.539 4.206 0.333 RESID 25 (Q): C 176.149 176.149 176.020 0.129 RESID 25 (Q): CA 55.234 55.234 58.269 -3.035 RESID 25 (Q): CB 30.184 30.184 29.959 0.225 RESID 25 (Q): H 8.887 8.887 7.995 0.891 RESID 26 (N): N 117.820 117.820 113.826 3.994 RESID 26 (N): HA 4.807 4.807 4.728 0.079 RESID 26 (N): C 174.051 174.051 173.573 0.478 RESID 26 (N): CA 54.310 54.310 53.518 0.792 RESID 26 (N): CB 37.184 37.184 37.954 -0.770 RESID 26 (N): H 7.982 7.982 8.362 -0.380 RESID 27 (H): N 112.968 112.968 116.409 -3.441 RESID 27 (H): HA 4.889 4.889 4.834 0.055 RESID 27 (H): C 172.514 172.514 173.427 -0.913 RESID 27 (H): CA 54.314 54.314 55.142 -0.827 RESID 27 (H): CB 32.616 32.616 31.410 1.206 RESID 27 (H): H 6.804 6.804 7.420 -0.616 RESID 28 (F): N 123.605 123.605 120.472 3.133 RESID 28 (F): HA 4.914 4.914 4.611 0.303 RESID 28 (F): C 174.641 174.641 174.272 0.369 RESID 28 (F): CA 55.754 55.754 56.465 -0.710 RESID 28 (F): CB 40.573 40.573 39.614 0.960 RESID 28 (F): H 8.462 8.462 8.616 -0.154 RESID 29 (V): N 126.695 126.695 126.831 -0.136 RESID 29 (V): HA 3.911 3.911 4.414 -0.503 RESID 29 (V): C 173.764 173.764 175.831 -2.067 RESID 29 (V): CA 61.275 61.275 62.264 -0.989 RESID 29 (V): CB 33.154 33.154 33.962 -0.807 RESID 29 (V): H 7.537 7.537 8.067 -0.530 RESID 30 (D): N 123.271 123.271 125.584 -2.313 RESID 30 (D): HA 4.185 4.185 4.726 -0.541 RESID 30 (D): C 176.129 176.129 175.629 0.500 RESID 30 (D): CA 54.662 54.662 55.893 -1.231 RESID 30 (D): CB 41.323 41.323 41.885 -0.562 RESID 30 (D): H 7.618 7.618 8.747 -1.129 RESID 31 (E): N 119.730 119.730 117.763 1.967 RESID 31 (E): HA 4.262 4.262 4.535 -0.273 RESID 31 (E): C 174.901 174.901 174.915 -0.014 RESID 31 (E): CA 56.137 56.137 56.470 -0.333 RESID 31 (E): CB 30.459 30.459 28.463 1.996 RESID 31 (E): H 7.857 7.857 8.081 -0.224 RESID 32 (Y): N 123.296 123.296 120.865 2.431 RESID 32 (Y): HA 4.486 4.486 4.954 -0.468 RESID 32 (Y): C 174.370 174.370 173.844 0.526 RESID 32 (Y): CA 57.511 57.511 57.491 0.020 RESID 32 (Y): CB 39.199 39.199 40.676 -1.478 RESID 32 (Y): H 8.244 8.244 8.041 0.203 RESID 33 (D): N 127.452 127.452 122.483 4.969 RESID 33 (D): HA 4.891 4.891 4.631 0.260 RESID 33 (D): CA 51.207 51.207 51.484 -0.277 RESID 33 (D): CB 41.837 41.837 42.368 -0.531 RESID 33 (D): H 8.158 8.158 8.334 -0.176 RESID 34 (P): HA 4.405 4.405 4.431 -0.026 RESID 34 (P): C 176.938 176.938 177.209 -0.271 RESID 34 (P): CA 63.068 63.068 63.822 -0.754 RESID 34 (P): CB 32.089 32.089 32.485 -0.396 RESID 35 (S): N 117.575 117.575 112.017 5.558 RESID 35 (S): HA 4.433 4.433 4.482 -0.049 RESID 35 (S): C 174.777 174.777 172.624 2.153 RESID 35 (S): CA 58.346 58.346 58.276 0.070 RESID 35 (S): CB 63.704 63.704 62.864 0.840 RESID 35 (S): H 8.495 8.495 7.879 0.616 RESID 36 (I): N 123.018 123.018 120.060 2.958 RESID 36 (I): HA 4.219 4.219 4.473 -0.254 RESID 36 (I): C 175.966 175.966 175.040 0.926 RESID 36 (I): CA 61.665 61.665 59.416 2.249 RESID 36 (I): CB 38.745 38.745 39.851 -1.106 RESID 36 (I): H 7.919 7.919 7.975 -0.056 RESID 37 (E): N 124.699 124.699 120.935 3.764 RESID 37 (E): HA 4.381 4.381 4.256 0.125 RESID 37 (E): C 179.069 179.069 175.403 3.666 RESID 37 (E): CA 56.223 56.223 55.508 0.715 RESID 37 (E): CB 30.616 30.616 27.972 2.644 RESID 37 (E): H 8.201 8.201 8.501 -0.300 RESID 38 (D): N 121.902 121.902 117.508 4.394 RESID 38 (D): HA 4.622 4.622 4.030 0.592 RESID 38 (D): C 174.634 174.634 174.725 -0.091 RESID 38 (D): CA 54.095 54.095 55.448 -1.353 RESID 38 (D): CB 41.837 41.837 39.902 1.935 RESID 38 (D): H 8.094 8.094 7.907 0.187 RESID 39 (S): N 114.779 114.779 111.508 3.271 RESID 39 (S): HA 4.923 4.923 4.209 0.714 RESID 39 (S): C 173.339 173.339 172.553 0.786 RESID 39 (S): CA 57.023 57.023 57.248 -0.225 RESID 39 (S): CB 64.751 64.751 65.534 -0.783 RESID 39 (S): H 7.792 7.792 7.103 0.689 RESID 40 (Y): N 124.235 124.235 119.683 4.552 RESID 40 (Y): HA 4.662 4.662 4.715 -0.053 RESID 40 (Y): C 173.910 173.910 172.959 0.951 RESID 40 (Y): CA 56.944 56.944 57.530 -0.586 RESID 40 (Y): CB 41.323 41.323 41.028 0.295 RESID 40 (Y): H 8.976 8.976 9.109 -0.133 RESID 41 (R): N 121.906 121.906 117.977 3.929 RESID 41 (R): HA 5.802 5.802 5.227 0.575 RESID 41 (R): C 176.150 176.150 174.600 1.550 RESID 41 (R): CA 54.129 54.129 54.417 -0.288 RESID 41 (R): CB 34.105 34.105 34.547 -0.442 RESID 41 (R): H 8.238 8.238 8.591 -0.353 RESID 42 (K): N 123.924 123.924 119.912 4.012 RESID 42 (K): HA 4.508 4.508 4.474 0.034 RESID 42 (K): C 173.710 173.710 174.024 -0.314 RESID 42 (K): CA 55.651 55.651 55.749 -0.098 RESID 42 (K): CB 38.139 38.139 36.780 1.359 RESID 42 (K): H 8.705 8.705 8.767 -0.062 RESID 43 (Q): N 130.301 130.301 125.446 4.855 RESID 43 (Q): HA 5.230 5.230 4.570 0.660 RESID 43 (Q): C 175.254 175.254 175.002 0.252 RESID 43 (Q): CA 55.496 55.496 55.569 -0.073 RESID 43 (Q): CB 29.892 29.892 29.706 0.186 RESID 43 (Q): H 8.897 8.897 8.571 0.326 RESID 44 (V): N 122.354 122.354 121.292 1.062 RESID 44 (V): HA 4.772 4.772 4.693 0.079 RESID 44 (V): C 173.116 173.116 173.389 -0.273 RESID 44 (V): CA 59.238 59.238 59.212 0.026 RESID 44 (V): CB 35.888 35.888 35.627 0.261 RESID 44 (V): H 9.104 9.104 8.555 0.549 RESID 45 (V): N 122.385 122.385 120.328 2.057 RESID 45 (V): HA 4.462 4.462 4.505 -0.043 RESID 45 (V): C 175.450 175.450 175.602 -0.152 RESID 45 (V): CA 61.832 61.832 61.149 0.683 RESID 45 (V): CB 32.228 32.228 31.649 0.579 RESID 45 (V): H 8.100 8.100 8.405 -0.305 RESID 46 (I): N 126.953 126.953 129.234 -2.281 RESID 46 (I): HA 3.995 3.995 3.967 0.028 RESID 46 (I): C 176.424 176.424 176.439 -0.015 RESID 46 (I): CA 60.343 60.343 60.108 0.235 RESID 46 (I): CB 40.096 40.096 36.245 3.851 RESID 46 (I): H 8.118 8.118 8.733 -0.615 RESID 47 (D): N 132.206 132.206 129.622 2.584 RESID 47 (D): HA 4.267 4.267 4.272 -0.005 RESID 47 (D): C 176.121 176.121 176.344 -0.223 RESID 47 (D): CA 55.267 55.267 54.745 0.522 RESID 47 (D): CB 39.203 39.203 39.872 -0.669 RESID 47 (D): H 9.605 9.605 9.035 0.570 RESID 48 (G): N 104.275 104.275 103.958 0.317 RESID 48 (G): C 173.219 173.219 173.752 -0.533 RESID 48 (G): CA 45.318 45.318 45.058 0.260 RESID 48 (G): H 8.332 8.332 8.152 0.180 RESID 49 (E): N 123.384 123.384 122.083 1.301 RESID 49 (E): HA 4.691 4.691 4.549 0.142 RESID 49 (E): C 175.614 175.614 175.664 -0.050 RESID 49 (E): CA 54.719 54.719 54.380 0.339 RESID 49 (E): CB 31.803 31.803 30.703 1.100 RESID 49 (E): H 7.684 7.684 7.810 -0.126 RESID 50 (T): N 127.153 127.153 124.185 2.968 RESID 50 (T): HA 4.727 4.727 4.636 0.091 RESID 50 (T): C 173.530 173.530 173.968 -0.438 RESID 50 (T): CA 63.521 63.521 64.294 -0.773 RESID 50 (T): CB 68.478 68.478 69.077 -0.599 RESID 50 (T): H 8.951 8.951 8.633 0.318 RESID 51 (C): N 124.835 124.835 123.778 1.057 RESID 51 (C): HA 5.086 5.086 4.778 0.308 RESID 51 (C): C 170.937 170.937 172.865 -1.928 RESID 51 (C): CA 56.423 56.423 57.834 -1.411 RESID 51 (C): CB 31.549 31.549 31.705 -0.156 RESID 51 (C): H 9.424 9.424 8.934 0.490 RESID 52 (L): N 123.111 123.111 122.573 0.538 RESID 52 (L): HA 4.943 4.943 4.491 0.452 RESID 52 (L): C 175.044 175.044 175.489 -0.445 RESID 52 (L): CA 53.372 53.372 54.492 -1.120 RESID 52 (L): CB 44.304 44.304 43.078 1.226 RESID 52 (L): H 8.803 8.803 8.980 -0.177 RESID 53 (L): N 124.540 124.540 125.318 -0.778 RESID 53 (L): HA 4.888 4.888 4.712 0.176 RESID 53 (L): C 174.358 174.358 175.529 -1.171 RESID 53 (L): CA 53.490 53.490 53.947 -0.457 RESID 53 (L): CB 42.195 42.195 42.864 -0.668 RESID 53 (L): H 9.054 9.054 9.188 -0.134 RESID 54 (D): N 126.666 126.666 126.289 0.377 RESID 54 (D): HA 5.225 5.225 4.981 0.244 RESID 54 (D): C 174.846 174.846 175.094 -0.248 RESID 54 (D): CA 53.040 53.040 53.929 -0.889 RESID 54 (D): CB 42.622 42.622 40.846 1.776 RESID 54 (D): H 8.739 8.739 8.768 -0.029 RESID 55 (I): N 125.100 125.100 124.104 0.996 RESID 55 (I): HA 4.690 4.690 4.110 0.580 RESID 55 (I): C 174.745 174.745 174.630 0.115 RESID 55 (I): CA 60.331 60.331 59.423 0.908 RESID 55 (I): CB 39.682 39.682 37.030 2.652 RESID 55 (I): H 9.115 9.115 8.181 0.934 RESID 56 (L): N 131.208 131.208 129.577 1.631 RESID 56 (L): HA 4.667 4.667 4.526 0.141 RESID 56 (L): C 174.063 174.063 173.893 0.170 RESID 56 (L): CA 53.795 53.795 53.749 0.046 RESID 56 (L): CB 42.256 42.256 44.413 -2.157 RESID 56 (L): H 9.014 9.014 9.157 -0.143 RESID 57 (D): N 128.415 128.415 127.011 1.404 RESID 57 (D): HA 4.783 4.783 4.894 -0.111 RESID 57 (D): C 176.341 176.341 175.716 0.625 RESID 57 (D): CA 52.988 52.988 51.933 1.055 RESID 57 (D): CB 41.837 41.837 42.586 -0.749 RESID 57 (D): H 8.657 8.657 7.870 0.787 RESID 58 (T): N 114.950 114.950 117.011 -2.061 RESID 58 (T): HA 4.425 4.425 4.211 0.214 RESID 58 (T): C 172.734 172.734 174.483 -1.749 RESID 58 (T): CA 61.488 61.488 61.214 0.274 RESID 58 (T): CB 71.398 71.398 70.343 1.056 RESID 58 (T): H 7.369 7.369 7.850 -0.481 RESID 59 (A): N 123.940 123.940 121.114 2.826 RESID 59 (A): HA 4.764 4.764 4.173 0.591 RESID 59 (A): C 179.480 179.480 177.417 2.063 RESID 59 (A): CA 51.422 51.422 53.120 -1.698 RESID 59 (A): CB 20.796 20.796 19.463 1.333 RESID 59 (A): H 8.329 8.329 8.494 -0.165 RESID 60 (G): N 112.527 112.527 104.802 7.725 RESID 60 (G): C 174.938 174.938 174.850 0.088 RESID 60 (G): CA 46.057 46.057 45.563 0.494 RESID 60 (G): H 9.397 9.397 8.405 0.992 RESID 61 (Q): N 120.877 120.877 120.023 0.854 RESID 61 (Q): HA 4.422 4.422 4.675 -0.253 RESID 61 (Q): C 176.298 176.298 174.928 1.370 RESID 61 (Q): CA 56.355 56.355 55.528 0.827 RESID 61 (Q): CB 29.438 29.438 28.063 1.375 RESID 61 (Q): H 8.237 8.237 8.273 -0.036 RESID 62 (E): N 123.751 123.751 121.690 2.061 RESID 62 (E): HA 4.208 4.208 4.479 -0.271 RESID 62 (E): C 177.032 177.032 174.942 2.090 RESID 62 (E): CA 57.801 57.801 56.294 1.507 RESID 62 (E): CB 29.834 29.834 32.033 -2.199 RESID 62 (E): H 8.738 8.738 8.360 0.378 RESID 63 (E): N 121.861 121.861 120.259 1.602 RESID 63 (E): HA 4.228 4.228 4.564 -0.336 RESID 63 (E): C 176.145 176.145 175.713 0.432 RESID 63 (E): CA 57.026 57.026 55.859 1.167 RESID 63 (E): CB 30.231 30.231 29.666 0.565 RESID 63 (E): H 8.607 8.607 8.456 0.151 RESID 64 (Y): N 121.801 121.801 122.245 -0.444 RESID 64 (Y): HA 4.587 4.587 4.648 -0.061 RESID 64 (Y): C 175.965 175.965 175.576 0.389 RESID 64 (Y): CA 58.160 58.160 55.815 2.345 RESID 64 (Y): CB 38.288 38.288 37.512 0.776 RESID 64 (Y): H 8.225 8.225 8.265 -0.040 RESID 65 (S): N 120.137 120.137 120.110 0.027 RESID 65 (S): HA 4.269 4.269 4.283 -0.014 RESID 65 (S): C 174.912 174.912 175.569 -0.657 RESID 65 (S): CA 58.755 58.755 59.301 -0.546 RESID 65 (S): CB 63.755 63.755 63.210 0.545 RESID 65 (S): H 7.884 7.884 8.362 -0.478 RESID 66 (A): N 127.848 127.848 124.619 3.229 RESID 66 (A): HA 4.193 4.193 4.093 0.100 RESID 66 (A): C 179.820 179.820 179.914 -0.094 RESID 66 (A): CA 54.595 54.595 55.163 -0.568 RESID 66 (A): CB 18.264 18.264 18.159 0.105 RESID 66 (A): H 8.706 8.706 8.545 0.161 RESID 67 (M): N 118.448 118.448 115.179 3.269 RESID 67 (M): HA 4.271 4.271 4.121 0.150 RESID 67 (M): C 177.098 177.098 177.765 -0.667 RESID 67 (M): CA 56.915 56.915 57.870 -0.955 RESID 67 (M): CB 32.031 32.031 31.488 0.543 RESID 67 (M): H 8.007 8.007 8.020 -0.013 RESID 68 (R): N 121.351 121.351 119.458 1.893 RESID 68 (R): HA 3.793 3.793 4.117 -0.324 RESID 68 (R): C 177.730 177.730 178.372 -0.642 RESID 68 (R): CA 59.093 59.093 59.346 -0.253 RESID 68 (R): CB 30.118 30.118 29.945 0.173 RESID 68 (R): H 7.761 7.761 7.922 -0.161 RESID 69 (D): N 119.938 119.938 117.838 2.100 RESID 69 (D): HA 4.286 4.286 4.588 -0.302 RESID 69 (D): C 177.998 177.998 177.846 0.152 RESID 69 (D): CA 57.555 57.555 56.963 0.592 RESID 69 (D): CB 40.401 40.401 41.076 -0.675 RESID 69 (D): H 8.077 8.077 7.731 0.346 RESID 70 (Q): N 119.151 119.151 119.826 -0.675 RESID 70 (Q): HA 4.050 4.050 4.034 0.016 RESID 70 (Q): C 178.837 178.837 178.113 0.724 RESID 70 (Q): CA 58.920 58.920 58.467 0.453 RESID 70 (Q): CB 28.063 28.063 28.581 -0.518 RESID 70 (Q): H 7.789 7.789 7.661 0.128 RESID 71 (Y): N 119.847 119.847 120.192 -0.345 RESID 71 (Y): HA 4.548 4.548 4.463 0.085 RESID 71 (Y): C 178.680 178.680 178.548 0.132 RESID 71 (Y): CA 58.785 58.785 59.682 -0.897 RESID 71 (Y): CB 36.986 36.986 38.098 -1.112 RESID 71 (Y): H 8.131 8.131 7.720 0.411 RESID 72 (M): N 119.987 119.987 117.487 2.500 RESID 72 (M): HA 4.402 4.402 4.410 -0.008 RESID 72 (M): C 177.008 177.008 178.955 -1.947 RESID 72 (M): CA 59.028 59.028 59.750 -0.722 RESID 72 (M): CB 32.709 32.709 32.398 0.311 RESID 72 (M): H 8.380 8.380 7.926 0.454 RESID 73 (R): N 117.792 117.792 115.665 2.127 RESID 73 (R): HA 3.914 3.914 4.171 -0.257 RESID 73 (R): C 178.169 178.169 177.773 0.396 RESID 73 (R): CA 59.493 59.493 58.865 0.628 RESID 73 (R): CB 30.100 30.100 30.353 -0.253 RESID 73 (R): H 7.992 7.992 7.741 0.251 RESID 74 (T): N 110.012 110.012 108.878 1.134 RESID 74 (T): HA 4.242 4.242 4.405 -0.163 RESID 74 (T): C 175.640 175.640 175.420 0.220 RESID 74 (T): CA 62.863 62.863 62.265 0.598 RESID 74 (T): CB 69.808 69.808 70.176 -0.368 RESID 74 (T): H 7.718 7.718 7.618 0.100 RESID 75 (G): N 109.297 109.297 109.827 -0.530 RESID 75 (G): C 172.419 172.419 173.719 -1.300 RESID 75 (G): CA 46.504 46.504 44.429 2.075 RESID 75 (G): H 7.852 7.852 7.750 0.102 RESID 76 (E): N 122.399 122.399 122.953 -0.554 RESID 76 (E): HA 4.523 4.523 4.083 0.440 RESID 76 (E): C 176.409 176.409 175.983 0.426 RESID 76 (E): CA 56.469 56.469 58.327 -1.858 RESID 76 (E): CB 32.049 32.049 30.521 1.528 RESID 76 (E): H 8.879 8.879 8.221 0.658 RESID 77 (G): N 102.282 102.282 103.641 -1.359 RESID 77 (G): C 170.803 170.803 171.799 -0.996 RESID 77 (G): CA 45.453 45.453 44.791 0.662 RESID 77 (G): H 7.192 7.192 7.115 0.077 RESID 78 (F): N 122.648 122.648 116.811 5.837 RESID 78 (F): HA 5.448 5.448 5.272 0.176 RESID 78 (F): C 173.734 173.734 173.880 -0.146 RESID 78 (F): CA 57.065 57.065 57.185 -0.120 RESID 78 (F): CB 42.997 42.997 44.027 -1.030 RESID 78 (F): H 8.224 8.224 8.101 0.123 RESID 79 (L): N 127.298 127.298 123.587 3.711 RESID 79 (L): HA 4.690 4.690 5.147 -0.457 RESID 79 (L): C 174.690 174.690 175.121 -0.431 RESID 79 (L): CA 53.981 53.981 53.639 0.342 RESID 79 (L): CB 43.058 43.058 45.345 -2.287 RESID 79 (L): H 9.189 9.189 8.525 0.664 RESID 80 (C): N 125.581 125.581 126.714 -1.133 RESID 80 (C): HA 4.689 4.689 4.643 0.047 RESID 80 (C): C 172.664 172.664 173.529 -0.865 RESID 80 (C): CA 57.767 57.767 58.424 -0.657 RESID 80 (C): CB 27.397 27.397 27.556 -0.159 RESID 80 (C): H 8.720 8.720 9.312 -0.592 RESID 81 (V): N 127.252 127.252 125.561 1.691 RESID 81 (V): HA 4.983 4.983 4.646 0.337 RESID 81 (V): C 175.119 175.119 174.823 0.296 RESID 81 (V): CA 61.275 61.275 61.524 -0.249 RESID 81 (V): CB 33.407 33.407 33.089 0.318 RESID 81 (V): H 9.028 9.028 8.019 1.009 RESID 82 (F): N 125.157 125.157 123.869 1.288 RESID 82 (F): HA 4.992 4.992 5.189 -0.197 RESID 82 (F): C 171.162 171.162 172.874 -1.712 RESID 82 (F): CA 55.349 55.349 55.726 -0.377 RESID 82 (F): CB 40.430 40.430 42.158 -1.728 RESID 82 (F): H 9.306 9.306 8.513 0.793 RESID 83 (A): N 122.321 122.321 123.620 -1.299 RESID 83 (A): HA 5.082 5.082 4.919 0.163 RESID 83 (A): C 179.267 179.267 179.056 0.211 RESID 83 (A): CA 49.635 49.635 49.694 -0.059 RESID 83 (A): CB 21.739 21.739 19.836 1.903 RESID 83 (A): H 8.692 8.692 8.542 0.150 RESID 84 (I): N 114.459 114.459 121.088 -6.629 RESID 84 (I): HA 4.054 4.054 3.866 0.188 RESID 84 (I): C 174.164 174.164 176.681 -2.517 RESID 84 (I): CA 63.169 63.169 64.868 -1.699 RESID 84 (I): CB 38.174 38.174 37.382 0.792 RESID 84 (I): H 8.461 8.461 7.757 0.704 RESID 85 (N): N 118.240 118.240 117.990 0.250 RESID 85 (N): HA 5.049 5.049 4.634 0.415 RESID 85 (N): C 174.583 174.583 174.867 -0.284 RESID 85 (N): CA 52.161 52.161 54.678 -2.517 RESID 85 (N): CB 38.132 38.132 38.299 -0.167 RESID 85 (N): H 7.906 7.906 8.672 -0.766 RESID 86 (N): N 120.345 120.345 119.024 1.321 RESID 86 (N): HA 5.080 5.080 5.056 0.024 RESID 86 (N): C 175.090 175.090 175.531 -0.441 RESID 86 (N): CA 52.041 52.041 52.421 -0.380 RESID 86 (N): CB 39.203 39.203 39.807 -0.604 RESID 86 (N): H 7.931 7.931 7.920 0.011 RESID 87 (T): N 125.665 125.665 120.232 5.433 RESID 87 (T): HA 3.772 3.772 4.104 -0.332 RESID 87 (T): C 176.012 176.012 176.086 -0.074 RESID 87 (T): CA 66.753 66.753 66.265 0.488 RESID 87 (T): CB 68.400 68.400 69.070 -0.670 RESID 87 (T): H 9.272 9.272 8.298 0.974 RESID 88 (K): N 125.404 125.404 121.213 4.191 RESID 88 (K): HA 4.186 4.186 4.106 0.080 RESID 88 (K): C 178.027 178.027 178.219 -0.192 RESID 88 (K): CA 59.359 59.359 59.025 0.334 RESID 88 (K): CB 31.292 31.292 31.904 -0.612 RESID 88 (K): H 8.456 8.456 8.170 0.286 RESID 89 (S): N 115.491 115.491 115.947 -0.456 RESID 89 (S): HA 4.188 4.188 4.617 -0.429 RESID 89 (S): C 175.751 175.751 176.617 -0.866 RESID 89 (S): CA 61.751 61.751 61.545 0.206 RESID 89 (S): CB 63.530 63.530 63.021 0.509 RESID 89 (S): H 7.970 7.970 7.766 0.204 RESID 90 (F): N 125.899 125.899 120.853 5.046 RESID 90 (F): HA 4.037 4.037 3.825 0.212 RESID 90 (F): C 177.267 177.267 176.504 0.763 RESID 90 (F): CA 59.688 59.688 59.758 -0.070 RESID 90 (F): CB 40.175 40.175 38.713 1.462 RESID 90 (F): H 7.419 7.419 7.779 -0.360 RESID 91 (E): N 122.834 122.834 117.222 5.612 RESID 91 (E): HA 3.787 3.787 3.828 -0.041 RESID 91 (E): C 179.628 179.628 177.860 1.768 RESID 91 (E): CA 59.004 59.004 59.120 -0.116 RESID 91 (E): CB 29.261 29.261 29.552 -0.291 RESID 91 (E): H 8.449 8.449 7.664 0.785 RESID 92 (D): N 118.617 118.617 120.785 -2.168 RESID 92 (D): HA 4.553 4.553 4.331 0.222 RESID 92 (D): C 177.582 177.582 178.626 -1.044 RESID 92 (D): CA 56.171 56.171 56.909 -0.738 RESID 92 (D): CB 41.184 41.184 40.133 1.051 RESID 92 (D): H 8.492 8.492 7.554 0.938 RESID 93 (I): N 121.939 121.939 117.961 3.978 RESID 93 (I): HA 3.954 3.954 4.037 -0.083 RESID 93 (I): C 177.442 177.442 177.712 -0.270 RESID 93 (I): CA 62.370 62.370 62.670 -0.301 RESID 93 (I): CB 34.570 34.570 36.279 -1.709 RESID 93 (I): H 7.583 7.583 7.704 -0.121 RESID 94 (H): N 118.387 118.387 119.846 -1.459 RESID 94 (H): HA 4.273 4.273 4.483 -0.210 RESID 94 (H): C 177.345 177.345 177.091 0.254 RESID 94 (H): CA 60.090 60.090 59.557 0.533 RESID 94 (H): CB 30.512 30.512 30.325 0.187 RESID 94 (H): H 7.799 7.799 7.560 0.239 RESID 95 (Q): N 117.673 117.673 118.839 -1.166 RESID 95 (Q): HA 3.941 3.941 3.779 0.162 RESID 95 (Q): C 179.155 179.155 178.333 0.822 RESID 95 (Q): CA 58.371 58.371 58.000 0.371 RESID 95 (Q): CB 27.807 27.807 27.566 0.241 RESID 95 (Q): H 7.468 7.468 7.677 -0.209 RESID 96 (Y): N 120.407 120.407 120.446 -0.039 RESID 96 (Y): HA 4.064 4.064 4.045 0.019 RESID 96 (Y): C 177.660 177.660 177.883 -0.223 RESID 96 (Y): CA 62.847 62.847 60.919 1.928 RESID 96 (Y): CB 37.795 37.795 38.075 -0.280 RESID 96 (Y): H 7.600 7.600 8.476 -0.876 RESID 97 (R): N 119.974 119.974 119.376 0.598 RESID 97 (R): HA 3.616 3.616 3.721 -0.105 RESID 97 (R): C 177.618 177.618 178.048 -0.430 RESID 97 (R): CA 59.938 59.938 59.524 0.414 RESID 97 (R): CB 28.599 28.599 29.491 -0.892 RESID 97 (R): H 8.395 8.395 7.493 0.902 RESID 98 (E): N 118.351 118.351 117.399 0.952 RESID 98 (E): HA 3.781 3.781 3.899 -0.118 RESID 98 (E): C 178.982 178.982 179.197 -0.215 RESID 98 (E): CA 58.900 58.900 59.295 -0.395 RESID 98 (E): CB 29.435 29.435 28.900 0.535 RESID 98 (E): H 7.970 7.970 7.644 0.326 RESID 99 (Q): N 121.350 121.350 118.410 2.940 RESID 99 (Q): HA 3.946 3.946 4.103 -0.157 RESID 99 (Q): C 177.701 177.701 178.308 -0.607 RESID 99 (Q): CA 59.037 59.037 58.610 0.427 RESID 99 (Q): CB 27.938 27.938 28.596 -0.659 RESID 99 (Q): H 7.907 7.907 7.618 0.289 RESID 100 (I): N 121.310 121.310 120.611 0.699 RESID 100 (I): HA 3.177 3.177 3.345 -0.168 RESID 100 (I): C 177.199 177.199 177.868 -0.669 RESID 100 (I): CA 65.682 65.682 65.075 0.607 RESID 100 (I): CB 37.874 37.874 37.198 0.676 RESID 100 (I): H 7.920 7.920 7.176 0.744 RESID 101 (K): N 118.584 118.584 118.751 -0.167 RESID 101 (K): HA 3.951 3.951 4.185 -0.234 RESID 101 (K): C 179.476 179.476 179.007 0.469 RESID 101 (K): CA 59.571 59.571 59.425 0.145 RESID 101 (K): CB 32.227 32.227 31.940 0.287 RESID 101 (K): H 7.782 7.782 8.153 -0.371 RESID 102 (R): N 119.152 119.152 119.969 -0.817 RESID 102 (R): HA 4.082 4.082 4.008 0.074 RESID 102 (R): C 179.582 179.582 178.479 1.103 RESID 102 (R): CA 58.946 58.946 59.095 -0.149 RESID 102 (R): CB 30.097 30.097 30.046 0.051 RESID 102 (R): H 7.777 7.777 7.240 0.537 RESID 103 (V): N 119.544 119.544 120.216 -0.672 RESID 103 (V): HA 3.837 3.837 3.710 0.127 RESID 103 (V): C 177.919 177.919 178.081 -0.162 RESID 103 (V): CA 65.393 65.393 65.879 -0.486 RESID 103 (V): CB 31.599 31.599 31.599 0.000 RESID 103 (V): H 8.282 8.282 7.660 0.622 RESID 104 (K): N 117.592 117.592 117.791 -0.199 RESID 104 (K): HA 4.269 4.269 4.194 0.075 RESID 104 (K): C 175.878 175.878 176.219 -0.341 RESID 104 (K): CA 54.797 54.797 56.437 -1.640 RESID 104 (K): CB 30.687 30.687 32.218 -1.531 RESID 104 (K): H 8.117 8.117 8.001 0.116 RESID 105 (D): N 122.118 122.118 116.927 5.191 RESID 105 (D): HA 4.306 4.306 4.390 -0.084 RESID 105 (D): C 174.496 174.496 175.253 -0.757 RESID 105 (D): CA 54.442 54.442 55.377 -0.934 RESID 105 (D): CB 39.792 39.792 39.064 0.728 RESID 105 (D): H 7.958 7.958 7.872 0.086 RESID 106 (S): N 110.372 110.372 111.966 -1.594 RESID 106 (S): HA 4.565 4.565 4.675 -0.110 RESID 106 (S): C 172.985 172.985 173.174 -0.189 RESID 106 (S): CA 56.779 56.779 57.523 -0.744 RESID 106 (S): CB 65.259 65.259 64.573 0.686 RESID 106 (S): H 7.539 7.539 7.898 -0.359 RESID 107 (D): N 123.301 123.301 121.570 1.731 RESID 107 (D): HA 4.665 4.665 4.488 0.177 RESID 107 (D): C 176.066 176.066 175.697 0.369 RESID 107 (D): CA 54.267 54.267 55.685 -1.418 RESID 107 (D): CB 41.837 41.837 40.858 0.979 RESID 107 (D): H 8.385 8.385 8.689 -0.304 RESID 108 (D): N 122.347 122.347 121.028 1.319 RESID 108 (D): HA 4.882 4.882 4.583 0.299 RESID 108 (D): C 174.386 174.386 175.084 -0.698 RESID 108 (D): CA 53.143 53.143 54.330 -1.187 RESID 108 (D): CB 41.323 41.323 39.936 1.387 RESID 108 (D): H 8.404 8.404 8.297 0.107 RESID 109 (V): N 123.609 123.609 122.305 1.304 RESID 109 (V): HA 4.337 4.337 4.547 -0.210 RESID 109 (V): CA 58.984 58.984 58.361 0.623 RESID 109 (V): CB 34.932 34.932 35.643 -0.711 RESID 109 (V): H 7.649 7.649 7.739 -0.090 RESID 110 (P): HA 4.430 4.430 4.614 -0.184 RESID 110 (P): C 175.942 175.942 175.426 0.516 RESID 110 (P): CA 63.872 63.872 63.323 0.549 RESID 110 (P): CB 32.120 32.120 30.325 1.795 RESID 111 (M): N 124.020 124.020 119.725 4.295 RESID 111 (M): HA 5.777 5.777 5.469 0.308 RESID 111 (M): C 173.737 173.737 174.030 -0.293 RESID 111 (M): CA 55.094 55.094 54.407 0.687 RESID 111 (M): CB 37.889 37.889 37.030 0.859 RESID 111 (M): H 8.274 8.274 7.808 0.466 RESID 112 (V): N 118.747 118.747 116.542 2.205 RESID 112 (V): HA 4.341 4.341 4.556 -0.215 RESID 112 (V): C 173.171 173.171 173.520 -0.349 RESID 112 (V): CA 60.943 60.943 60.623 0.320 RESID 112 (V): CB 37.030 37.030 36.490 0.540 RESID 112 (V): H 8.119 8.119 8.517 -0.398 RESID 113 (L): N 129.931 129.931 127.388 2.543 RESID 113 (L): HA 5.157 5.157 5.622 -0.465 RESID 113 (L): C 173.496 173.496 175.071 -1.575 RESID 113 (L): CA 53.828 53.828 53.044 0.784 RESID 113 (L): CB 43.876 43.876 44.990 -1.115 RESID 113 (L): H 8.918 8.918 8.108 0.810 RESID 114 (V): N 129.371 129.371 120.055 9.316 RESID 114 (V): HA 5.117 5.117 5.332 -0.215 RESID 114 (V): C 173.667 173.667 174.958 -1.291 RESID 114 (V): CA 60.124 60.124 58.654 1.470 RESID 114 (V): CB 35.225 35.225 34.925 0.300 RESID 114 (V): H 9.173 9.173 9.400 -0.227 RESID 115 (G): N 115.789 115.789 109.186 6.603 RESID 115 (G): C 171.603 171.603 173.755 -2.152 RESID 115 (G): CA 45.256 45.256 43.242 2.014 RESID 115 (G): H 8.046 8.046 7.982 0.064 RESID 116 (N): N 122.349 122.349 122.062 0.287 RESID 116 (N): HA 5.620 5.620 4.505 1.115 RESID 116 (N): C 174.732 174.732 175.379 -0.647 RESID 116 (N): CA 51.492 51.492 54.495 -3.003 RESID 116 (N): CB 41.323 41.323 39.787 1.536 RESID 116 (N): H 8.756 8.756 7.935 0.821 RESID 117 (K): N 113.297 113.297 119.174 -5.877 RESID 117 (K): HA 4.280 4.280 3.950 0.330 RESID 117 (K): C 177.324 177.324 175.189 2.135 RESID 117 (K): CA 57.273 57.273 57.490 -0.217 RESID 117 (K): CB 29.775 29.775 30.381 -0.606 RESID 117 (K): H 7.342 7.342 8.669 -1.327 RESID 118 (C): N 115.340 115.340 120.019 -4.679 RESID 118 (C): HA 4.292 4.292 4.483 -0.191 RESID 118 (C): C 173.325 173.325 174.314 -0.989 RESID 118 (C): CA 60.698 60.698 58.000 2.698 RESID 118 (C): CB 26.387 26.387 27.451 -1.064 RESID 118 (C): H 8.763 8.763 8.281 0.482 RESID 119 (D): N 118.603 118.603 120.269 -1.666 RESID 119 (D): HA 4.476 4.476 4.611 -0.135 RESID 119 (D): C 175.464 175.464 176.170 -0.706 RESID 119 (D): CA 53.951 53.951 54.169 -0.218 RESID 119 (D): CB 41.323 41.323 40.073 1.250 RESID 119 (D): H 8.613 8.613 8.076 0.537 RESID 120 (L): N 122.098 122.098 122.648 -0.550 RESID 120 (L): HA 4.241 4.241 4.266 -0.025 RESID 120 (L): C 176.420 176.420 177.076 -0.656 RESID 120 (L): CA 54.723 54.723 54.860 -0.137 RESID 120 (L): CB 41.837 41.837 42.637 -0.800 RESID 120 (L): H 7.802 7.802 7.762 0.040 RESID 121 (A): N 123.959 123.959 124.931 -0.972 RESID 121 (A): HA 4.214 4.214 4.367 -0.153 RESID 121 (A): C 178.717 178.717 176.574 2.143 RESID 121 (A): CA 53.179 53.179 52.343 0.836 RESID 121 (A): CB 18.871 18.871 18.583 0.288 RESID 121 (A): H 8.160 8.160 8.415 -0.255 RESID 122 (A): N 123.078 123.078 122.267 0.811 RESID 122 (A): HA 4.524 4.524 4.519 0.005 RESID 122 (A): C 175.272 175.272 175.560 -0.288 RESID 122 (A): CA 51.259 51.259 51.366 -0.107 RESID 122 (A): CB 17.623 17.623 19.601 -1.978 RESID 122 (A): H 7.698 7.698 7.847 -0.149 RESID 123 (R): N 121.454 121.454 121.041 0.413 RESID 123 (R): HA 4.093 4.093 4.510 -0.417 RESID 123 (R): C 176.271 176.271 175.821 0.450 RESID 123 (R): CA 55.596 55.596 55.389 0.207 RESID 123 (R): CB 32.696 32.696 31.405 1.291 RESID 123 (R): H 7.992 7.992 8.069 -0.077 RESID 124 (T): N 115.617 115.617 113.932 1.685 RESID 124 (T): HA 4.564 4.564 4.426 0.138 RESID 124 (T): C 174.119 174.119 174.886 -0.767 RESID 124 (T): CA 61.746 61.746 62.571 -0.825 RESID 124 (T): CB 69.094 69.094 70.205 -1.111 RESID 124 (T): H 9.145 9.145 8.931 0.214 RESID 125 (V): N 125.688 125.688 124.963 0.725 RESID 125 (V): HA 4.015 4.015 4.161 -0.146 RESID 125 (V): C 175.658 175.658 174.637 1.021 RESID 125 (V): CA 61.373 61.373 60.763 0.610 RESID 125 (V): CB 33.147 33.147 31.703 1.444 RESID 125 (V): H 7.618 7.618 7.843 -0.225 RESID 126 (E): N 128.319 128.319 127.002 1.317 RESID 126 (E): HA 4.228 4.228 4.199 0.029 RESID 126 (E): C 177.986 177.986 177.219 0.767 RESID 126 (E): CA 56.323 56.323 56.422 -0.099 RESID 126 (E): CB 30.158 30.158 30.115 0.043 RESID 126 (E): H 8.727 8.727 8.277 0.450 RESID 127 (S): N 122.970 122.970 116.504 6.466 RESID 127 (S): HA 4.074 4.074 4.200 -0.126 RESID 127 (S): C 176.633 176.633 176.536 0.097 RESID 127 (S): CA 62.598 62.598 62.172 0.426 RESID 127 (S): CB 62.511 62.511 63.100 -0.589 RESID 127 (S): H 9.421 9.421 8.742 0.679 RESID 128 (R): N 119.141 119.141 121.582 -2.441 RESID 128 (R): HA 4.028 4.028 4.001 0.027 RESID 128 (R): C 177.739 177.739 178.036 -0.297 RESID 128 (R): CA 58.785 58.785 59.133 -0.348 RESID 128 (R): CB 29.752 29.752 29.178 0.574 RESID 128 (R): H 8.675 8.675 8.418 0.257 RESID 129 (Q): N 118.050 118.050 117.309 0.741 RESID 129 (Q): HA 4.091 4.091 3.970 0.121 RESID 129 (Q): C 179.009 179.009 177.725 1.284 RESID 129 (Q): CA 58.389 58.389 59.229 -0.840 RESID 129 (Q): CB 28.916 28.916 28.219 0.697 RESID 129 (Q): H 6.796 6.796 8.461 -1.665 RESID 130 (A): N 124.769 124.769 121.280 3.489 RESID 130 (A): HA 3.933 3.933 3.479 0.454 RESID 130 (A): C 178.155 178.155 179.573 -1.418 RESID 130 (A): CA 54.760 54.760 54.586 0.174 RESID 130 (A): CB 18.546 18.546 17.894 0.652 RESID 130 (A): H 7.017 7.017 7.488 -0.471 RESID 131 (Q): N 119.215 119.215 117.756 1.459 RESID 131 (Q): HA 3.720 3.720 3.696 0.024 RESID 131 (Q): C 179.387 179.387 178.137 1.250 RESID 131 (Q): CA 58.815 58.815 59.457 -0.642 RESID 131 (Q): CB 28.503 28.503 28.337 0.166 RESID 131 (Q): H 8.602 8.602 8.455 0.147 RESID 132 (D): N 121.298 121.298 119.797 1.501 RESID 132 (D): HA 4.371 4.371 4.357 0.014 RESID 132 (D): C 178.855 178.855 178.484 0.371 RESID 132 (D): CA 57.425 57.425 57.462 -0.037 RESID 132 (D): CB 40.860 40.860 40.904 -0.044 RESID 132 (D): H 8.203 8.203 8.286 -0.083 RESID 133 (L): N 124.786 124.786 121.019 3.767 RESID 133 (L): HA 3.888 3.888 4.011 -0.123 RESID 133 (L): C 178.953 178.953 177.852 1.101 RESID 133 (L): CA 57.827 57.827 57.310 0.517 RESID 133 (L): CB 41.837 41.837 41.734 0.103 RESID 133 (L): H 7.485 7.485 7.285 0.200 RESID 134 (A): N 123.038 123.038 121.804 1.234 RESID 134 (A): HA 3.783 3.783 4.061 -0.278 RESID 134 (A): C 179.902 179.902 179.114 0.788 RESID 134 (A): CA 55.832 55.832 55.481 0.351 RESID 134 (A): CB 18.120 18.120 18.435 -0.315 RESID 134 (A): H 8.426 8.426 7.981 0.445 RESID 135 (R): N 119.537 119.537 117.037 2.500 RESID 135 (R): HA 4.194 4.194 4.087 0.107 RESID 135 (R): C 180.037 180.037 178.534 1.503 RESID 135 (R): CA 59.331 59.331 58.958 0.373 RESID 135 (R): CB 29.864 29.864 30.187 -0.323 RESID 135 (R): H 8.459 8.459 8.378 0.081 RESID 136 (S): N 118.958 118.958 114.978 3.980 RESID 136 (S): HA 4.277 4.277 4.222 0.055 RESID 136 (S): C 176.127 176.127 175.962 0.165 RESID 136 (S): CA 61.509 61.509 61.002 0.507 RESID 136 (S): CB 62.529 62.529 63.117 -0.588 RESID 136 (S): H 7.944 7.944 7.507 0.437 RESID 137 (Y): N 121.309 121.309 118.743 2.566 RESID 137 (Y): HA 4.907 4.907 4.495 0.412 RESID 137 (Y): C 176.279 176.279 176.367 -0.088 RESID 137 (Y): CA 54.737 54.737 58.056 -3.319 RESID 137 (Y): CB 38.830 38.830 38.581 0.249 RESID 137 (Y): H 7.623 7.623 7.546 0.077 RESID 138 (G): N 112.193 112.193 107.253 4.940 RESID 138 (G): C 175.077 175.077 174.601 0.476 RESID 138 (G): CA 46.439 46.439 45.637 0.802 RESID 138 (G): H 8.328 8.328 7.541 0.787 RESID 139 (I): N 114.227 114.227 116.150 -1.923 RESID 139 (I): HA 5.241 5.241 4.784 0.457 RESID 139 (I): CA 58.420 58.420 57.883 0.537 RESID 139 (I): CB 38.543 38.543 39.009 -0.466 RESID 139 (I): H 8.059 8.059 7.704 0.355 RESID 140 (P): HA 4.627 4.627 4.540 0.087 RESID 140 (P): C 174.570 174.570 175.259 -0.689 RESID 140 (P): CA 62.362 62.362 62.309 0.053 RESID 140 (P): CB 33.057 33.057 32.543 0.514 RESID 141 (Y): N 121.135 121.135 122.022 -0.887 RESID 141 (Y): HA 5.997 5.997 5.621 0.376 RESID 141 (Y): C 174.492 174.492 174.745 -0.253 RESID 141 (Y): CA 54.912 54.912 56.288 -1.376 RESID 141 (Y): CB 40.972 40.972 40.626 0.346 RESID 141 (Y): H 8.252 8.252 8.387 -0.135 RESID 142 (I): N 131.362 131.362 127.496 3.866 RESID 142 (I): HA 3.948 3.948 4.232 -0.284 RESID 142 (I): C 172.977 172.977 174.119 -1.142 RESID 142 (I): CA 59.383 59.383 59.795 -0.412 RESID 142 (I): CB 42.260 42.260 41.707 0.553 RESID 142 (I): H 8.495 8.495 8.164 0.331 RESID 143 (E): N 125.874 125.874 123.859 2.015 RESID 143 (E): HA 4.788 4.788 4.435 0.353 RESID 143 (E): C 176.128 176.128 175.487 0.641 RESID 143 (E): CA 55.647 55.647 55.261 0.386 RESID 143 (E): CB 29.727 29.727 30.692 -0.965 RESID 143 (E): H 7.827 7.827 8.535 -0.708 RESID 144 (T): N 113.629 113.629 113.604 0.025 RESID 144 (T): HA 5.081 5.081 5.456 -0.375 RESID 144 (T): C 176.136 176.136 173.669 2.467 RESID 144 (T): CA 59.464 59.464 59.106 0.358 RESID 144 (T): CB 73.639 73.639 71.417 2.222 RESID 144 (T): H 8.800 8.800 8.239 0.561 RESID 145 (S): N 113.706 113.706 116.169 -2.463 RESID 145 (S): HA 4.883 4.883 4.793 0.090 RESID 145 (S): C 175.707 175.707 173.733 1.974 RESID 145 (S): CA 57.438 57.438 56.618 0.820 RESID 145 (S): CB 64.470 64.470 66.055 -1.585 RESID 145 (S): H 8.807 8.807 8.287 0.520 RESID 146 (A): N 133.500 133.500 127.562 5.938 RESID 146 (A): HA 3.890 3.890 4.003 -0.113 RESID 146 (A): C 175.632 175.632 177.352 -1.720 RESID 146 (A): CA 54.416 54.416 54.139 0.277 RESID 146 (A): CB 18.605 18.605 18.607 -0.002 RESID 146 (A): H 9.134 9.134 8.785 0.349 RESID 147 (K): N 117.223 117.223 116.690 0.533 RESID 147 (K): HA 2.616 2.616 4.569 -1.953 RESID 147 (K): C 177.045 177.045 178.241 -1.196 RESID 147 (K): CA 58.119 58.119 58.760 -0.641 RESID 147 (K): CB 33.956 33.956 32.967 0.989 RESID 147 (K): H 7.042 7.042 8.298 -1.256 RESID 148 (T): N 107.404 107.404 111.027 -3.623 RESID 148 (T): HA 4.157 4.157 4.208 -0.051 RESID 148 (T): C 175.979 175.979 174.802 1.177 RESID 148 (T): CA 61.489 61.489 62.625 -1.136 RESID 148 (T): CB 69.911 69.911 69.507 0.405 RESID 148 (T): H 7.721 7.721 8.011 -0.290 RESID 149 (R): N 119.268 119.268 120.873 -1.605 RESID 149 (R): HA 3.476 3.476 3.964 -0.488 RESID 149 (R): C 175.481 175.481 174.066 1.415 RESID 149 (R): CA 59.653 59.653 56.989 2.664 RESID 149 (R): CB 30.445 30.445 28.328 2.117 RESID 149 (R): H 7.814 7.814 7.793 0.021 RESID 150 (Q): N 125.391 125.391 123.697 1.694 RESID 150 (Q): HA 4.065 4.065 4.515 -0.450 RESID 150 (Q): C 177.007 177.007 175.680 1.327 RESID 150 (Q): CA 57.433 57.433 55.004 2.429 RESID 150 (Q): CB 28.472 28.472 30.950 -2.478 RESID 150 (Q): H 7.833 7.833 7.974 -0.141 RESID 151 (G): N 116.380 116.380 114.344 2.036 RESID 151 (G): C 173.581 173.581 174.811 -1.230 RESID 151 (G): CA 46.945 46.945 46.511 0.434 RESID 151 (G): H 8.936 8.936 9.064 -0.128 RESID 152 (V): N 121.822 121.822 119.828 1.994 RESID 152 (V): HA 3.221 3.221 3.535 -0.314 RESID 152 (V): C 177.006 177.006 177.613 -0.607 RESID 152 (V): CA 68.314 68.314 65.663 2.651 RESID 152 (V): CB 31.473 31.473 31.470 0.003 RESID 152 (V): H 7.099 7.099 8.028 -0.929 RESID 153 (E): N 118.087 118.087 117.594 0.493 RESID 153 (E): HA 3.305 3.305 3.565 -0.260 RESID 153 (E): C 177.163 177.163 178.601 -1.438 RESID 153 (E): CA 60.407 60.407 59.561 0.846 RESID 153 (E): CB 28.787 28.787 28.714 0.073 RESID 153 (E): H 8.271 8.271 8.700 -0.429 RESID 154 (D): N 117.624 117.624 120.371 -2.747 RESID 154 (D): HA 4.205 4.205 4.576 -0.371 RESID 154 (D): C 179.366 179.366 178.148 1.218 RESID 154 (D): CA 57.288 57.288 57.559 -0.271 RESID 154 (D): CB 40.040 40.040 40.462 -0.422 RESID 154 (D): H 8.145 8.145 8.198 -0.053 RESID 155 (A): N 125.270 125.270 122.315 2.955 RESID 155 (A): HA 3.749 3.749 4.076 -0.327 RESID 155 (A): C 177.684 177.684 179.771 -2.087 RESID 155 (A): CA 56.295 56.295 54.925 1.371 RESID 155 (A): CB 17.397 17.397 18.565 -1.168 RESID 155 (A): H 8.603 8.603 7.565 1.038 RESID 156 (F): N 113.772 113.772 117.807 -4.035 RESID 156 (F): HA 3.912 3.912 4.034 -0.121 RESID 156 (F): C 177.975 177.975 177.965 0.010 RESID 156 (F): CA 62.851 62.851 61.489 1.362 RESID 156 (F): CB 39.472 39.472 38.255 1.217 RESID 156 (F): H 7.236 7.236 7.745 -0.509 RESID 157 (Y): N 120.499 120.499 117.329 3.170 RESID 157 (Y): HA 4.355 4.355 4.145 0.210 RESID 157 (Y): C 179.097 179.097 178.254 0.843 RESID 157 (Y): CA 58.309 58.309 60.576 -2.267 RESID 157 (Y): CB 35.012 35.012 37.370 -2.358 RESID 157 (Y): H 9.573 9.573 8.566 1.007 RESID 158 (T): N 118.206 118.206 115.037 3.169 RESID 158 (T): HA 3.903 3.903 4.003 -0.100 RESID 158 (T): C 175.656 175.656 176.174 -0.518 RESID 158 (T): CA 67.484 67.484 66.172 1.312 RESID 158 (T): CB 67.819 67.819 68.213 -0.394 RESID 158 (T): H 8.538 8.538 8.044 0.494 RESID 159 (L): N 122.864 122.864 121.141 1.723 RESID 159 (L): HA 3.871 3.871 4.089 -0.218 RESID 159 (L): C 177.513 177.513 177.851 -0.338 RESID 159 (L): CA 57.991 57.991 57.859 0.132 RESID 159 (L): CB 40.181 40.181 40.767 -0.586 RESID 159 (L): H 7.232 7.232 7.702 -0.470 RESID 160 (V): N 120.322 120.322 118.735 1.587 RESID 160 (V): HA 3.045 3.045 3.320 -0.275 RESID 160 (V): C 177.474 177.474 178.499 -1.025 RESID 160 (V): CA 67.389 67.389 65.929 1.460 RESID 160 (V): CB 30.944 30.944 30.850 0.094 RESID 160 (V): H 7.517 7.517 7.273 0.244 RESID 161 (R): N 120.151 120.151 119.243 0.908 RESID 161 (R): HA 3.772 3.772 3.980 -0.208 RESID 161 (R): C 179.030 179.030 178.622 0.408 RESID 161 (R): CA 60.935 60.935 59.404 1.531 RESID 161 (R): CB 29.586 29.586 29.734 -0.148 RESID 161 (R): H 8.044 8.044 7.492 0.552 RESID 162 (E): N 119.201 119.201 120.509 -1.308 RESID 162 (E): HA 4.050 4.050 4.101 -0.051 RESID 162 (E): C 179.805 179.805 179.231 0.574 RESID 162 (E): CA 58.867 58.867 59.315 -0.448 RESID 162 (E): CB 30.330 30.330 29.203 1.127 RESID 162 (E): H 8.171 8.171 7.987 0.184 RESID 163 (I): N 123.244 123.244 119.147 4.097 RESID 163 (I): HA 3.583 3.583 3.670 -0.087 RESID 163 (I): C 178.906 178.906 178.643 0.263 RESID 163 (I): CA 66.023 66.023 65.235 0.788 RESID 163 (I): CB 38.204 38.204 37.718 0.486 RESID 163 (I): H 8.174 8.174 7.718 0.456 RESID 164 (R): N 119.842 119.842 118.625 1.217 RESID 164 (R): HA 4.140 4.140 4.075 0.065 RESID 164 (R): C 177.532 177.532 178.166 -0.634 RESID 164 (R): CA 58.944 58.944 58.686 0.258 RESID 164 (R): CB 31.206 31.206 29.633 1.573 RESID 164 (R): H 8.405 8.405 7.574 0.831 RESID 165 (Q): N 116.762 116.762 115.708 1.054 RESID 165 (Q): HA 4.343 4.343 4.166 0.177 RESID 165 (Q): C 175.218 175.218 176.526 -1.308 RESID 165 (Q): CA 56.100 56.100 57.624 -1.524 RESID 165 (Q): CB 29.236 29.236 29.203 0.033 RESID 165 (Q): H 7.646 7.646 7.596 0.050 N HA C CA CB H RESID 3 (E): 4.425 0.959 -0.097 -2.205 0.630 0.043 RESID 4 (Y): -1.258 0.451 -0.152 0.177 1.019 0.535 RESID 5 (K): -1.179 0.736 0.212 -0.673 -0.192 0.260 RESID 6 (L): -0.008 0.697 0.579 -1.799 -0.334 0.159 RESID 7 (V): -2.987 0.448 -1.068 ----- 1.961 0.233 RESID 8 (V): 1.624 0.599 -0.336 -0.770 1.138 -0.024 RESID 9 (V): 4.655 0.120 -1.247 -0.221 1.152 0.415 RESID 10 (G): 3.826 ----- -0.655 -0.172 ----- 0.225 RESID 11 (A): -0.201 -0.006 -1.080 -0.618 0.361 0.693 RESID 12 (G): -1.828 ----- 1.678 -0.347 ----- -0.220 RESID 13 (G): 6.773 ----- -0.573 0.698 ----- 0.721 RESID 14 (V): -2.240 0.337 -0.902 0.431 1.202 -0.978 RESID 15 (G): 4.921 ----- -1.702 -0.181 ----- 0.134 RESID 16 (K): 4.472 -0.573 1.360 1.861 -2.839 0.778 RESID 17 (S): 6.943 -0.061 -0.441 0.002 -1.361 0.947 RESID 18 (A): 2.433 0.158 2.867 0.283 0.816 0.886 RESID 19 (L): 4.104 0.020 -1.247 0.756 1.175 1.212 RESID 20 (T): 2.013 -0.747 -0.781 1.382 -0.572 0.117 RESID 21 (I): 0.353 -0.079 -2.445 0.692 0.642 1.665 RESID 22 (Q): 4.346 0.509 0.240 0.460 1.522 0.611 RESID 23 (L): 1.021 -0.225 -0.117 1.864 -0.718 0.786 RESID 24 (I): -2.024 0.127 -1.222 -2.225 0.357 -0.107 RESID 25 (Q): -1.480 0.333 0.129 -3.035 0.225 0.891 RESID 26 (N): 3.994 0.079 0.478 0.792 -0.770 -0.380 RESID 27 (H): -3.441 0.055 -0.913 -0.827 1.206 -0.616 RESID 28 (F): 3.133 0.303 0.369 -0.710 0.960 -0.154 RESID 29 (V): -0.136 -0.503 -2.067 -0.989 -0.807 -0.530 RESID 30 (D): -2.313 -0.541 0.500 -1.231 -0.562 -1.129 RESID 31 (E): 1.967 -0.273 -0.014 -0.333 1.996 -0.224 RESID 32 (Y): 2.431 -0.468 0.526 0.020 -1.478 0.203 RESID 33 (D): 4.969 0.260 ----- -0.277 -0.531 -0.176 RESID 34 (P): ----- -0.026 -0.271 -0.754 -0.396 ----- RESID 35 (S): 5.558 -0.049 2.153 0.070 0.840 0.616 RESID 36 (I): 2.958 -0.254 0.926 2.249 -1.106 -0.056 RESID 37 (E): 3.764 0.125 3.666 0.715 2.644 -0.300 RESID 38 (D): 4.394 0.592 -0.091 -1.353 1.935 0.187 RESID 39 (S): 3.271 0.714 0.786 -0.225 -0.783 0.689 RESID 40 (Y): 4.552 -0.053 0.951 -0.586 0.295 -0.133 RESID 41 (R): 3.929 0.575 1.550 -0.288 -0.442 -0.353 RESID 42 (K): 4.012 0.034 -0.314 -0.098 1.359 -0.062 RESID 43 (Q): 4.855 0.660 0.252 -0.073 0.186 0.326 RESID 44 (V): 1.062 0.079 -0.273 0.026 0.261 0.549 RESID 45 (V): 2.057 -0.043 -0.152 0.683 0.579 -0.305 RESID 46 (I): -2.281 0.028 -0.015 0.235 3.851 -0.615 RESID 47 (D): 2.584 -0.005 -0.223 0.522 -0.669 0.570 RESID 48 (G): 0.317 ----- -0.533 0.260 ----- 0.180 RESID 49 (E): 1.301 0.142 -0.050 0.339 1.100 -0.126 RESID 50 (T): 2.968 0.091 -0.438 -0.773 -0.599 0.318 RESID 51 (C): 1.057 0.308 -1.928 -1.411 -0.156 0.490 RESID 52 (L): 0.538 0.452 -0.445 -1.120 1.226 -0.177 RESID 53 (L): -0.778 0.176 -1.171 -0.457 -0.668 -0.134 RESID 54 (D): 0.377 0.244 -0.248 -0.889 1.776 -0.029 RESID 55 (I): 0.996 0.580 0.115 0.908 2.652 0.934 RESID 56 (L): 1.631 0.141 0.170 0.046 -2.157 -0.143 RESID 57 (D): 1.404 -0.111 0.625 1.055 -0.749 0.787 RESID 58 (T): -2.061 0.214 -1.749 0.274 1.056 -0.481 RESID 59 (A): 2.826 0.591 2.063 -1.698 1.333 -0.165 RESID 60 (G): 7.725 ----- 0.088 0.494 ----- 0.992 RESID 61 (Q): 0.854 -0.253 1.370 0.827 1.375 -0.036 RESID 62 (E): 2.061 -0.271 2.090 1.507 -2.199 0.378 RESID 63 (E): 1.602 -0.336 0.432 1.167 0.565 0.151 RESID 64 (Y): -0.444 -0.061 0.389 2.345 0.776 -0.040 RESID 65 (S): 0.027 -0.014 -0.657 -0.546 0.545 -0.478 RESID 66 (A): 3.229 0.100 -0.094 -0.568 0.105 0.161 RESID 67 (M): 3.269 0.150 -0.667 -0.955 0.543 -0.013 RESID 68 (R): 1.893 -0.324 -0.642 -0.253 0.173 -0.161 RESID 69 (D): 2.100 -0.302 0.152 0.592 -0.675 0.346 RESID 70 (Q): -0.675 0.016 0.724 0.453 -0.518 0.128 RESID 71 (Y): -0.345 0.085 0.132 -0.897 -1.112 0.411 RESID 72 (M): 2.500 -0.008 -1.947 -0.722 0.311 0.454 RESID 73 (R): 2.127 -0.257 0.396 0.628 -0.253 0.251 RESID 74 (T): 1.134 -0.163 0.220 0.598 -0.368 0.100 RESID 75 (G): -0.530 ----- -1.300 2.075 ----- 0.102 RESID 76 (E): -0.554 0.440 0.426 -1.858 1.528 0.658 RESID 77 (G): -1.359 ----- -0.996 0.662 ----- 0.077 RESID 78 (F): 5.837 0.176 -0.146 -0.120 -1.030 0.123 RESID 79 (L): 3.711 -0.457 -0.431 0.342 -2.287 0.664 RESID 80 (C): -1.133 0.047 -0.865 -0.657 -0.159 -0.592 RESID 81 (V): 1.691 0.337 0.296 -0.249 0.318 1.009 RESID 82 (F): 1.288 -0.197 -1.712 -0.377 -1.728 0.793 RESID 83 (A): -1.299 0.163 0.211 -0.059 1.903 0.150 RESID 84 (I): -6.629 0.188 -2.517 -1.699 0.792 0.704 RESID 85 (N): 0.250 0.415 -0.284 -2.517 -0.167 -0.766 RESID 86 (N): 1.321 0.024 -0.441 -0.380 -0.604 0.011 RESID 87 (T): 5.433 -0.332 -0.074 0.488 -0.670 0.974 RESID 88 (K): 4.191 0.080 -0.192 0.334 -0.612 0.286 RESID 89 (S): -0.456 -0.429 -0.866 0.206 0.509 0.204 RESID 90 (F): 5.046 0.212 0.763 -0.070 1.462 -0.360 RESID 91 (E): 5.612 -0.041 1.768 -0.116 -0.291 0.785 RESID 92 (D): -2.168 0.222 -1.044 -0.738 1.051 0.938 RESID 93 (I): 3.978 -0.083 -0.270 -0.301 -1.709 -0.121 RESID 94 (H): -1.459 -0.210 0.254 0.533 0.187 0.239 RESID 95 (Q): -1.166 0.162 0.822 0.371 0.241 -0.209 RESID 96 (Y): -0.039 0.019 -0.223 1.928 -0.280 -0.876 RESID 97 (R): 0.598 -0.105 -0.430 0.414 -0.892 0.902 RESID 98 (E): 0.952 -0.118 -0.215 -0.395 0.535 0.326 RESID 99 (Q): 2.940 -0.157 -0.607 0.427 -0.659 0.289 RESID 100 (I): 0.699 -0.168 -0.669 0.607 0.676 0.744 RESID 101 (K): -0.167 -0.234 0.469 0.145 0.287 -0.371 RESID 102 (R): -0.817 0.074 1.103 -0.149 0.051 0.537 RESID 103 (V): -0.672 0.127 -0.162 -0.486 0.000 0.622 RESID 104 (K): -0.199 0.075 -0.341 -1.640 -1.531 0.116 RESID 105 (D): 5.191 -0.084 -0.757 -0.934 0.728 0.086 RESID 106 (S): -1.594 -0.110 -0.189 -0.744 0.686 -0.359 RESID 107 (D): 1.731 0.177 0.369 -1.418 0.979 -0.304 RESID 108 (D): 1.319 0.299 -0.698 -1.187 1.387 0.107 RESID 109 (V): 1.304 -0.210 ----- 0.623 -0.711 -0.090 RESID 110 (P): ----- -0.184 0.516 0.549 1.795 ----- RESID 111 (M): 4.295 0.308 -0.293 0.687 0.859 0.466 RESID 112 (V): 2.205 -0.215 -0.349 0.320 0.540 -0.398 RESID 113 (L): 2.543 -0.465 -1.575 0.784 -1.115 0.810 RESID 114 (V): 9.316 -0.215 -1.291 1.470 0.300 -0.227 RESID 115 (G): 6.603 ----- -2.152 2.014 ----- 0.064 RESID 116 (N): 0.287 1.115 -0.647 -3.003 1.536 0.821 RESID 117 (K): -5.877 0.330 2.135 -0.217 -0.606 -1.327 RESID 118 (C): -4.679 -0.191 -0.989 2.698 -1.064 0.482 RESID 119 (D): -1.666 -0.135 -0.706 -0.218 1.250 0.537 RESID 120 (L): -0.550 -0.025 -0.656 -0.137 -0.800 0.040 RESID 121 (A): -0.972 -0.153 2.143 0.836 0.288 -0.255 RESID 122 (A): 0.811 0.005 -0.288 -0.107 -1.978 -0.149 RESID 123 (R): 0.413 -0.417 0.450 0.207 1.291 -0.077 RESID 124 (T): 1.685 0.138 -0.767 -0.825 -1.111 0.214 RESID 125 (V): 0.725 -0.146 1.021 0.610 1.444 -0.225 RESID 126 (E): 1.317 0.029 0.767 -0.099 0.043 0.450 RESID 127 (S): 6.466 -0.126 0.097 0.426 -0.589 0.679 RESID 128 (R): -2.441 0.027 -0.297 -0.348 0.574 0.257 RESID 129 (Q): 0.741 0.121 1.284 -0.840 0.697 -1.665 RESID 130 (A): 3.489 0.454 -1.418 0.174 0.652 -0.471 RESID 131 (Q): 1.459 0.024 1.250 -0.642 0.166 0.147 RESID 132 (D): 1.501 0.014 0.371 -0.037 -0.044 -0.083 RESID 133 (L): 3.767 -0.123 1.101 0.517 0.103 0.200 RESID 134 (A): 1.234 -0.278 0.788 0.351 -0.315 0.445 RESID 135 (R): 2.500 0.107 1.503 0.373 -0.323 0.081 RESID 136 (S): 3.980 0.055 0.165 0.507 -0.588 0.437 RESID 137 (Y): 2.566 0.412 -0.088 -3.319 0.249 0.077 RESID 138 (G): 4.940 ----- 0.476 0.802 ----- 0.787 RESID 139 (I): -1.923 0.457 ----- 0.537 -0.466 0.355 RESID 140 (P): ----- 0.087 -0.689 0.053 0.514 ----- RESID 141 (Y): -0.887 0.376 -0.253 -1.376 0.346 -0.135 RESID 142 (I): 3.866 -0.284 -1.142 -0.412 0.553 0.331 RESID 143 (E): 2.015 0.353 0.641 0.386 -0.965 -0.708 RESID 144 (T): 0.025 -0.375 2.467 0.358 2.222 0.561 RESID 145 (S): -2.463 0.090 1.974 0.820 -1.585 0.520 RESID 146 (A): 5.938 -0.113 -1.720 0.277 -0.002 0.349 RESID 147 (K): 0.533 -1.953 -1.196 -0.641 0.989 -1.256 RESID 148 (T): -3.623 -0.051 1.177 -1.136 0.405 -0.290 RESID 149 (R): -1.605 -0.488 1.415 2.664 2.117 0.021 RESID 150 (Q): 1.694 -0.450 1.327 2.429 -2.478 -0.141 RESID 151 (G): 2.036 ----- -1.230 0.434 ----- -0.128 RESID 152 (V): 1.994 -0.314 -0.607 2.651 0.003 -0.929 RESID 153 (E): 0.493 -0.260 -1.438 0.846 0.073 -0.429 RESID 154 (D): -2.747 -0.371 1.218 -0.271 -0.422 -0.053 RESID 155 (A): 2.955 -0.327 -2.087 1.371 -1.168 1.038 RESID 156 (F): -4.035 -0.121 0.010 1.362 1.217 -0.509 RESID 157 (Y): 3.170 0.210 0.843 -2.267 -2.358 1.007 RESID 158 (T): 3.169 -0.100 -0.518 1.312 -0.394 0.494 RESID 159 (L): 1.723 -0.218 -0.338 0.132 -0.586 -0.470 RESID 160 (V): 1.587 -0.275 -1.025 1.460 0.094 0.244 RESID 161 (R): 0.908 -0.208 0.408 1.531 -0.148 0.552 RESID 162 (E): -1.308 -0.051 0.574 -0.448 1.127 0.184 RESID 163 (I): 4.097 -0.087 0.263 0.788 0.486 0.456 RESID 164 (R): 1.217 0.065 -0.634 0.258 1.573 0.831 RESID 165 (Q): 1.054 0.177 -1.308 -1.524 0.033 0.050 DATA CS_STAT_INFO N RMS: 3.052 ppm Count: 161 Average Difference: -1.440 +/- 2.699 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 175 Average Difference: -0.028 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 1.061 ppm Count: 161 Average Difference: 0.062 +/- 1.062 ppm DATA CS_STAT_INFO CA RMS: 1.079 ppm Count: 163 Average Difference: -0.021 +/- 1.082 ppm DATA CS_STAT_INFO CB RMS: 1.112 ppm Count: 153 Average Difference: -0.153 +/- 1.105 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 161 Average Difference: -0.146 +/- 0.524 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): N 124.188 124.188 116.684 7.504 RESID 2 (T): HA 3.983 3.983 4.516 -0.533 RESID 2 (T): C 171.971 171.971 172.835 -0.864 RESID 2 (T): CA 63.551 63.551 61.413 2.138 RESID 2 (T): CB 69.619 69.619 71.160 -1.541 RESID 2 (T): H 8.667 8.667 8.333 0.334 RESID 3 (E): N 127.895 127.895 126.406 1.489 RESID 3 (E): HA 5.280 5.280 4.414 0.866 RESID 3 (E): C 175.089 175.089 174.796 0.293 RESID 3 (E): CA 53.636 53.636 56.026 -2.390 RESID 3 (E): CB 32.029 32.029 30.498 1.530 RESID 3 (E): H 8.316 8.316 8.624 -0.308 RESID 4 (Y): N 123.375 123.375 126.347 -2.972 RESID 4 (Y): HA 5.131 5.131 4.599 0.532 RESID 4 (Y): C 174.621 174.621 175.357 -0.736 RESID 4 (Y): CA 56.649 56.649 57.189 -0.540 RESID 4 (Y): CB 41.323 41.323 39.457 1.866 RESID 4 (Y): H 8.739 8.739 8.228 0.511 RESID 5 (K): N 125.147 125.147 126.322 -1.175 RESID 5 (K): HA 5.168 5.168 4.597 0.571 RESID 5 (K): C 175.291 175.291 175.152 0.139 RESID 5 (K): CA 55.145 55.145 55.474 -0.329 RESID 5 (K): CB 32.225 32.225 32.441 -0.216 RESID 5 (K): H 9.142 9.142 8.819 0.323 RESID 6 (L): N 127.306 127.306 127.046 0.260 RESID 6 (L): HA 4.970 4.970 4.257 0.713 RESID 6 (L): C 175.298 175.298 175.432 -0.134 RESID 6 (L): CA 52.743 52.743 53.980 -1.237 RESID 6 (L): CB 43.063 43.063 42.813 0.250 RESID 6 (L): H 9.150 9.150 8.914 0.236 RESID 7 (V): N 123.170 123.170 125.817 -2.647 RESID 7 (V): HA 4.827 4.827 3.995 0.832 RESID 7 (V): C 174.230 174.230 175.202 -0.972 RESID 7 (V): CB 34.048 34.048 30.833 3.215 RESID 7 (V): H 8.113 8.113 8.628 -0.515 RESID 8 (V): N 129.854 129.854 128.718 1.136 RESID 8 (V): HA 4.669 4.669 4.462 0.207 RESID 8 (V): C 175.377 175.377 175.633 -0.256 RESID 8 (V): CA 61.935 61.935 61.497 0.438 RESID 8 (V): CB 32.496 32.496 31.755 0.741 RESID 8 (V): H 8.707 8.707 8.439 0.268 RESID 9 (V): N 121.835 121.835 116.154 5.681 RESID 9 (V): HA 4.616 4.616 4.477 0.139 RESID 9 (V): C 172.824 172.824 173.710 -0.886 RESID 9 (V): CA 58.963 58.963 59.103 -0.140 RESID 9 (V): CB 35.405 35.405 34.272 1.133 RESID 9 (V): H 9.107 9.107 8.636 0.471 RESID 10 (G): N 109.233 109.233 106.421 2.812 RESID 10 (G): C 172.504 172.504 172.819 -0.315 RESID 10 (G): CA 43.848 43.848 44.748 -0.900 RESID 10 (G): H 7.394 7.394 7.558 -0.164 RESID 11 (A): N 123.120 123.120 122.362 0.758 RESID 11 (A): HA 4.547 4.547 4.627 -0.080 RESID 11 (A): C 177.371 177.371 178.877 -1.506 RESID 11 (A): CA 52.236 52.236 52.367 -0.131 RESID 11 (A): CB 19.807 19.807 20.030 -0.223 RESID 11 (A): H 9.054 9.054 8.695 0.359 RESID 12 (G): N 107.391 107.391 106.244 1.147 RESID 12 (G): C 176.858 176.858 174.772 2.086 RESID 12 (G): CA 46.465 46.465 46.619 -0.154 RESID 12 (G): H 8.694 8.694 8.949 -0.255 RESID 13 (G): N 114.596 114.596 106.666 7.930 RESID 13 (G): C 174.661 174.661 174.683 -0.022 RESID 13 (G): CA 46.545 46.545 43.913 2.632 RESID 13 (G): H 8.916 8.916 7.832 1.084 RESID 14 (V): N 113.376 113.376 113.886 -0.510 RESID 14 (V): HA 4.008 4.008 4.521 -0.513 RESID 14 (V): C 174.469 174.469 176.398 -1.929 RESID 14 (V): CA 62.825 62.825 61.282 1.544 RESID 14 (V): CB 31.740 31.740 33.425 -1.685 RESID 14 (V): H 7.427 7.427 7.376 0.051 RESID 15 (G): N 109.392 109.392 109.244 0.148 RESID 15 (G): C 173.254 173.254 175.128 -1.874 RESID 15 (G): CA 45.708 45.708 45.566 0.141 RESID 15 (G): H 8.388 8.388 8.479 -0.091 RESID 16 (K): N 124.844 124.844 119.934 4.910 RESID 16 (K): HA 3.537 3.537 3.927 -0.390 RESID 16 (K): C 179.106 179.106 177.714 1.392 RESID 16 (K): CA 60.990 60.990 59.696 1.294 RESID 16 (K): CB 29.967 29.967 31.726 -1.759 RESID 16 (K): H 9.097 9.097 8.345 0.752 RESID 17 (S): N 121.228 121.228 114.780 6.448 RESID 17 (S): HA 4.292 4.292 4.471 -0.179 RESID 17 (S): C 175.697 175.697 176.045 -0.348 RESID 17 (S): CA 61.346 61.346 60.739 0.607 RESID 17 (S): CB 61.337 61.337 62.047 -0.710 RESID 17 (S): H 9.546 9.546 8.531 1.015 RESID 18 (A): N 126.557 126.557 124.353 2.204 RESID 18 (A): HA 3.946 3.946 3.748 0.198 RESID 18 (A): C 181.834 181.834 179.231 2.603 RESID 18 (A): CA 54.587 54.587 53.948 0.639 RESID 18 (A): CB 18.539 18.539 17.879 0.660 RESID 18 (A): H 9.189 9.189 7.768 1.421 RESID 19 (L): N 121.712 121.712 117.700 4.012 RESID 19 (L): HA 3.878 3.878 3.764 0.114 RESID 19 (L): C 177.485 177.485 179.059 -1.574 RESID 19 (L): CA 58.729 58.729 57.823 0.906 RESID 19 (L): CB 43.227 43.227 41.778 1.449 RESID 19 (L): H 8.817 8.817 7.713 1.104 RESID 20 (T): N 118.148 118.148 116.960 1.188 RESID 20 (T): HA 3.401 3.401 4.219 -0.818 RESID 20 (T): C 175.714 175.714 176.783 -1.069 RESID 20 (T): CA 68.122 68.122 67.212 0.910 RESID 20 (T): CB 68.196 68.196 68.742 -0.546 RESID 20 (T): H 7.517 7.517 7.409 0.108 RESID 21 (I): N 121.987 121.987 120.682 1.305 RESID 21 (I): HA 3.302 3.302 3.481 -0.179 RESID 21 (I): C 175.380 175.380 177.578 -2.198 RESID 21 (I): CA 64.278 64.278 63.379 0.899 RESID 21 (I): CB 36.758 36.758 36.790 -0.032 RESID 21 (I): H 8.950 8.950 7.837 1.113 RESID 22 (Q): N 121.898 121.898 119.452 2.446 RESID 22 (Q): HA 4.334 4.334 3.806 0.528 RESID 22 (Q): C 179.058 179.058 178.408 0.650 RESID 22 (Q): CA 58.796 58.796 59.152 -0.356 RESID 22 (Q): CB 29.752 29.752 28.300 1.452 RESID 22 (Q): H 8.094 8.094 7.552 0.542 RESID 23 (L): N 121.426 121.426 119.438 1.988 RESID 23 (L): HA 3.765 3.765 3.929 -0.164 RESID 23 (L): C 178.155 178.155 178.023 0.132 RESID 23 (L): CA 58.304 58.304 56.668 1.636 RESID 23 (L): CB 40.637 40.637 41.229 -0.592 RESID 23 (L): H 7.746 7.746 7.512 0.234 RESID 24 (I): N 115.325 115.325 119.187 -3.862 RESID 24 (I): HA 3.697 3.697 3.841 -0.144 RESID 24 (I): C 177.421 177.421 178.342 -0.921 RESID 24 (I): CA 62.050 62.050 63.723 -1.673 RESID 24 (I): CB 37.183 37.183 37.424 -0.241 RESID 24 (I): H 8.115 8.115 7.565 0.550 RESID 25 (Q): N 117.213 117.213 117.762 -0.549 RESID 25 (Q): HA 4.539 4.539 4.150 0.389 RESID 25 (Q): C 176.149 176.149 175.938 0.211 RESID 25 (Q): CA 55.234 55.234 56.648 -1.414 RESID 25 (Q): CB 30.184 30.184 29.938 0.246 RESID 25 (Q): H 8.887 8.887 8.121 0.766 RESID 26 (N): N 117.820 117.820 114.958 2.862 RESID 26 (N): HA 4.807 4.807 4.432 0.375 RESID 26 (N): C 174.051 174.051 174.083 -0.032 RESID 26 (N): CA 54.310 54.310 54.036 0.274 RESID 26 (N): CB 37.184 37.184 36.060 1.124 RESID 26 (N): H 7.982 7.982 8.507 -0.525 RESID 27 (H): N 112.968 112.968 112.516 0.452 RESID 27 (H): HA 4.889 4.889 4.714 0.175 RESID 27 (H): C 172.514 172.514 174.495 -1.981 RESID 27 (H): CA 54.314 54.314 54.883 -0.569 RESID 27 (H): CB 32.616 32.616 30.523 2.093 RESID 27 (H): H 6.804 6.804 7.551 -0.747 RESID 28 (F): N 123.605 123.605 118.604 5.001 RESID 28 (F): HA 4.914 4.914 4.237 0.677 RESID 28 (F): C 174.641 174.641 174.305 0.336 RESID 28 (F): CA 55.754 55.754 59.041 -3.287 RESID 28 (F): CB 40.573 40.573 39.018 1.555 RESID 28 (F): H 8.462 8.462 7.698 0.764 RESID 29 (V): N 126.695 126.695 126.295 0.400 RESID 29 (V): HA 3.911 3.911 4.034 -0.123 RESID 29 (V): C 173.764 173.764 175.535 -1.771 RESID 29 (V): CA 61.275 61.275 64.734 -3.459 RESID 29 (V): CB 33.154 33.154 32.150 1.004 RESID 29 (V): H 7.537 7.537 8.445 -0.908 RESID 30 (D): N 123.271 123.271 124.808 -1.537 RESID 30 (D): HA 4.185 4.185 4.819 -0.634 RESID 30 (D): C 176.129 176.129 175.338 0.791 RESID 30 (D): CA 54.662 54.662 54.916 -0.254 RESID 30 (D): CB 41.323 41.323 41.471 -0.148 RESID 30 (D): H 7.618 7.618 8.991 -1.373 RESID 31 (E): N 119.730 119.730 121.697 -1.967 RESID 31 (E): HA 4.262 4.262 4.654 -0.392 RESID 31 (E): C 174.901 174.901 175.022 -0.121 RESID 31 (E): CA 56.137 56.137 55.885 0.252 RESID 31 (E): CB 30.459 30.459 27.820 2.639 RESID 31 (E): H 7.857 7.857 8.761 -0.904 RESID 32 (Y): N 123.296 123.296 118.890 4.406 RESID 32 (Y): HA 4.486 4.486 4.958 -0.472 RESID 32 (Y): C 174.370 174.370 174.006 0.364 RESID 32 (Y): CA 57.511 57.511 57.381 0.130 RESID 32 (Y): CB 39.199 39.199 40.010 -0.811 RESID 32 (Y): H 8.244 8.244 7.814 0.430 RESID 33 (D): N 127.452 127.452 124.357 3.095 RESID 33 (D): HA 4.891 4.891 4.975 -0.084 RESID 33 (D): CA 51.207 51.207 50.010 1.197 RESID 33 (D): CB 41.837 41.837 42.764 -0.927 RESID 33 (D): H 8.158 8.158 8.472 -0.314 RESID 34 (P): HA 4.405 4.405 4.645 -0.240 RESID 34 (P): C 176.938 176.938 177.368 -0.430 RESID 34 (P): CA 63.068 63.068 62.761 0.306 RESID 34 (P): CB 32.089 32.089 32.459 -0.370 RESID 35 (S): N 117.575 117.575 112.126 5.449 RESID 35 (S): HA 4.433 4.433 4.236 0.197 RESID 35 (S): C 174.777 174.777 174.121 0.656 RESID 35 (S): CA 58.346 58.346 59.672 -1.326 RESID 35 (S): CB 63.704 63.704 62.379 1.325 RESID 35 (S): H 8.495 8.495 8.842 -0.347 RESID 36 (I): N 123.018 123.018 114.965 8.053 RESID 36 (I): HA 4.219 4.219 4.409 -0.190 RESID 36 (I): C 175.966 175.966 175.608 0.358 RESID 36 (I): CA 61.665 61.665 60.666 0.999 RESID 36 (I): CB 38.745 38.745 39.130 -0.385 RESID 36 (I): H 7.919 7.919 7.469 0.450 RESID 37 (E): N 124.699 124.699 121.069 3.630 RESID 37 (E): HA 4.381 4.381 3.881 0.500 RESID 37 (E): C 179.069 179.069 175.098 3.971 RESID 37 (E): CA 56.223 56.223 57.822 -1.599 RESID 37 (E): CB 30.616 30.616 27.840 2.776 RESID 37 (E): H 8.201 8.201 8.364 -0.163 RESID 38 (D): N 121.902 121.902 115.686 6.216 RESID 38 (D): HA 4.622 4.622 4.101 0.521 RESID 38 (D): C 174.634 174.634 174.800 -0.166 RESID 38 (D): CA 54.095 54.095 55.511 -1.416 RESID 38 (D): CB 41.837 41.837 39.652 2.185 RESID 38 (D): H 8.094 8.094 8.400 -0.306 RESID 39 (S): N 114.779 114.779 112.569 2.210 RESID 39 (S): HA 4.923 4.923 4.806 0.117 RESID 39 (S): C 173.339 173.339 172.554 0.785 RESID 39 (S): CA 57.023 57.023 57.027 -0.004 RESID 39 (S): CB 64.751 64.751 65.307 -0.556 RESID 39 (S): H 7.792 7.792 7.080 0.712 RESID 40 (Y): N 124.235 124.235 121.855 2.380 RESID 40 (Y): HA 4.662 4.662 4.802 -0.140 RESID 40 (Y): C 173.910 173.910 173.697 0.213 RESID 40 (Y): CA 56.944 56.944 57.028 -0.084 RESID 40 (Y): CB 41.323 41.323 42.449 -1.126 RESID 40 (Y): H 8.976 8.976 8.392 0.584 RESID 41 (R): N 121.906 121.906 121.544 0.362 RESID 41 (R): HA 5.802 5.802 5.138 0.664 RESID 41 (R): C 176.150 176.150 174.900 1.250 RESID 41 (R): CA 54.129 54.129 54.286 -0.157 RESID 41 (R): CB 34.105 34.105 32.594 1.511 RESID 41 (R): H 8.238 8.238 8.616 -0.378 RESID 42 (K): N 123.924 123.924 124.001 -0.077 RESID 42 (K): HA 4.508 4.508 4.562 -0.054 RESID 42 (K): C 173.710 173.710 175.130 -1.420 RESID 42 (K): CA 55.651 55.651 54.576 1.075 RESID 42 (K): CB 38.139 38.139 35.770 2.369 RESID 42 (K): H 8.705 8.705 8.082 0.623 RESID 43 (Q): N 130.301 130.301 125.592 4.709 RESID 43 (Q): HA 5.230 5.230 4.337 0.893 RESID 43 (Q): C 175.254 175.254 175.022 0.232 RESID 43 (Q): CA 55.496 55.496 56.018 -0.522 RESID 43 (Q): CB 29.892 29.892 29.166 0.726 RESID 43 (Q): H 8.897 8.897 8.633 0.264 RESID 44 (V): N 122.354 122.354 120.941 1.413 RESID 44 (V): HA 4.772 4.772 4.691 0.081 RESID 44 (V): C 173.116 173.116 173.340 -0.224 RESID 44 (V): CA 59.238 59.238 59.380 -0.142 RESID 44 (V): CB 35.888 35.888 35.869 0.019 RESID 44 (V): H 9.104 9.104 8.873 0.231 RESID 45 (V): N 122.385 122.385 120.568 1.817 RESID 45 (V): HA 4.462 4.462 4.496 -0.034 RESID 45 (V): C 175.450 175.450 175.620 -0.170 RESID 45 (V): CA 61.832 61.832 60.968 0.864 RESID 45 (V): CB 32.228 32.228 31.647 0.581 RESID 45 (V): H 8.100 8.100 8.555 -0.455 RESID 46 (I): N 126.953 126.953 129.263 -2.310 RESID 46 (I): HA 3.995 3.995 3.923 0.072 RESID 46 (I): C 176.424 176.424 176.493 -0.069 RESID 46 (I): CA 60.343 60.343 60.034 0.309 RESID 46 (I): CB 40.096 40.096 35.936 4.160 RESID 46 (I): H 8.118 8.118 8.719 -0.601 RESID 47 (D): N 132.206 132.206 129.593 2.613 RESID 47 (D): HA 4.267 4.267 4.263 0.004 RESID 47 (D): C 176.121 176.121 176.337 -0.216 RESID 47 (D): CA 55.267 55.267 54.821 0.446 RESID 47 (D): CB 39.203 39.203 39.816 -0.613 RESID 47 (D): H 9.605 9.605 8.933 0.672 RESID 48 (G): N 104.275 104.275 103.914 0.361 RESID 48 (G): C 173.219 173.219 173.710 -0.491 RESID 48 (G): CA 45.318 45.318 44.992 0.326 RESID 48 (G): H 8.332 8.332 8.039 0.293 RESID 49 (E): N 123.384 123.384 122.066 1.318 RESID 49 (E): HA 4.691 4.691 4.570 0.121 RESID 49 (E): C 175.614 175.614 175.845 -0.231 RESID 49 (E): CA 54.719 54.719 54.091 0.628 RESID 49 (E): CB 31.803 31.803 30.421 1.382 RESID 49 (E): H 7.684 7.684 7.794 -0.110 RESID 50 (T): N 127.153 127.153 124.259 2.894 RESID 50 (T): HA 4.727 4.727 4.517 0.210 RESID 50 (T): C 173.530 173.530 173.914 -0.384 RESID 50 (T): CA 63.521 63.521 64.672 -1.151 RESID 50 (T): CB 68.478 68.478 68.893 -0.415 RESID 50 (T): H 8.951 8.951 8.657 0.294 RESID 51 (C): N 124.835 124.835 123.851 0.984 RESID 51 (C): HA 5.086 5.086 4.780 0.306 RESID 51 (C): C 170.937 170.937 173.415 -2.478 RESID 51 (C): CA 56.423 56.423 57.892 -1.469 RESID 51 (C): CB 31.549 31.549 31.768 -0.219 RESID 51 (C): H 9.424 9.424 9.231 0.193 RESID 52 (L): N 123.111 123.111 122.244 0.867 RESID 52 (L): HA 4.943 4.943 4.958 -0.015 RESID 52 (L): C 175.044 175.044 176.646 -1.602 RESID 52 (L): CA 53.372 53.372 54.703 -1.331 RESID 52 (L): CB 44.304 44.304 43.278 1.026 RESID 52 (L): H 8.803 8.803 9.138 -0.335 RESID 53 (L): N 124.540 124.540 122.509 2.031 RESID 53 (L): HA 4.888 4.888 4.724 0.164 RESID 53 (L): C 174.358 174.358 175.729 -1.371 RESID 53 (L): CA 53.490 53.490 53.851 -0.361 RESID 53 (L): CB 42.195 42.195 42.225 -0.030 RESID 53 (L): H 9.054 9.054 8.836 0.218 RESID 54 (D): N 126.666 126.666 125.181 1.485 RESID 54 (D): HA 5.225 5.225 4.749 0.476 RESID 54 (D): C 174.846 174.846 175.517 -0.671 RESID 54 (D): CA 53.040 53.040 53.987 -0.947 RESID 54 (D): CB 42.622 42.622 40.776 1.846 RESID 54 (D): H 8.739 8.739 8.572 0.167 RESID 55 (I): N 125.100 125.100 125.902 -0.802 RESID 55 (I): HA 4.690 4.690 4.015 0.675 RESID 55 (I): C 174.745 174.745 174.866 -0.121 RESID 55 (I): CA 60.331 60.331 59.436 0.895 RESID 55 (I): CB 39.682 39.682 36.313 3.369 RESID 55 (I): H 9.115 9.115 9.170 -0.055 RESID 56 (L): N 131.208 131.208 129.960 1.248 RESID 56 (L): HA 4.667 4.667 4.363 0.304 RESID 56 (L): C 174.063 174.063 174.462 -0.399 RESID 56 (L): CA 53.795 53.795 53.468 0.327 RESID 56 (L): CB 42.256 42.256 42.110 0.146 RESID 56 (L): H 9.014 9.014 8.853 0.161 RESID 57 (D): N 128.415 128.415 127.772 0.643 RESID 57 (D): HA 4.783 4.783 4.714 0.069 RESID 57 (D): C 176.341 176.341 175.810 0.531 RESID 57 (D): CA 52.988 52.988 52.856 0.132 RESID 57 (D): CB 41.837 41.837 42.706 -0.869 RESID 57 (D): H 8.657 8.657 7.995 0.662 RESID 58 (T): N 114.950 114.950 117.072 -2.122 RESID 58 (T): HA 4.425 4.425 4.240 0.185 RESID 58 (T): C 172.734 172.734 173.801 -1.067 RESID 58 (T): CA 61.488 61.488 61.011 0.477 RESID 58 (T): CB 71.398 71.398 70.571 0.827 RESID 58 (T): H 7.369 7.369 7.748 -0.379 RESID 59 (A): N 123.940 123.940 122.414 1.526 RESID 59 (A): HA 4.764 4.764 4.491 0.273 RESID 59 (A): C 179.480 179.480 178.138 1.342 RESID 59 (A): CA 51.422 51.422 52.560 -1.138 RESID 59 (A): CB 20.796 20.796 20.010 0.786 RESID 59 (A): H 8.329 8.329 8.216 0.113 RESID 60 (G): N 112.527 112.527 105.934 6.593 RESID 60 (G): C 174.938 174.938 175.261 -0.323 RESID 60 (G): CA 46.057 46.057 46.149 -0.092 RESID 60 (G): H 9.397 9.397 8.841 0.556 RESID 61 (Q): N 120.877 120.877 118.241 2.636 RESID 61 (Q): HA 4.422 4.422 4.514 -0.092 RESID 61 (Q): C 176.298 176.298 176.595 -0.297 RESID 61 (Q): CA 56.355 56.355 55.829 0.526 RESID 61 (Q): CB 29.438 29.438 28.869 0.569 RESID 61 (Q): H 8.237 8.237 8.104 0.133 RESID 62 (E): N 123.751 123.751 123.122 0.629 RESID 62 (E): HA 4.208 4.208 4.180 0.028 RESID 62 (E): C 177.032 177.032 176.067 0.965 RESID 62 (E): CA 57.801 57.801 56.690 1.111 RESID 62 (E): CB 29.834 29.834 29.592 0.242 RESID 62 (E): H 8.738 8.738 8.479 0.259 RESID 63 (E): N 121.861 121.861 124.371 -2.510 RESID 63 (E): HA 4.228 4.228 4.215 0.013 RESID 63 (E): C 176.145 176.145 175.339 0.806 RESID 63 (E): CA 57.026 57.026 57.126 -0.100 RESID 63 (E): CB 30.231 30.231 29.509 0.722 RESID 63 (E): H 8.607 8.607 8.599 0.008 RESID 64 (Y): N 121.801 121.801 124.767 -2.966 RESID 64 (Y): HA 4.587 4.587 4.752 -0.165 RESID 64 (Y): C 175.965 175.965 174.407 1.558 RESID 64 (Y): CA 58.160 58.160 57.952 0.208 RESID 64 (Y): CB 38.288 38.288 41.394 -3.106 RESID 64 (Y): H 8.225 8.225 8.164 0.061 RESID 65 (S): N 120.137 120.137 121.613 -1.476 RESID 65 (S): HA 4.269 4.269 4.525 -0.256 RESID 65 (S): C 174.912 174.912 175.799 -0.887 RESID 65 (S): CA 58.755 58.755 58.878 -0.123 RESID 65 (S): CB 63.755 63.755 64.327 -0.572 RESID 65 (S): H 7.884 7.884 8.518 -0.634 RESID 66 (A): N 127.848 127.848 124.796 3.052 RESID 66 (A): HA 4.193 4.193 4.078 0.115 RESID 66 (A): C 179.820 179.820 179.666 0.154 RESID 66 (A): CA 54.595 54.595 55.398 -0.803 RESID 66 (A): CB 18.264 18.264 18.376 -0.112 RESID 66 (A): H 8.706 8.706 8.367 0.339 RESID 67 (M): N 118.448 118.448 116.582 1.866 RESID 67 (M): HA 4.271 4.271 4.245 0.026 RESID 67 (M): C 177.098 177.098 177.876 -0.778 RESID 67 (M): CA 56.915 56.915 58.276 -1.361 RESID 67 (M): CB 32.031 32.031 32.298 -0.267 RESID 67 (M): H 8.007 8.007 7.998 0.009 RESID 68 (R): N 121.351 121.351 119.498 1.853 RESID 68 (R): HA 3.793 3.793 4.070 -0.277 RESID 68 (R): C 177.730 177.730 178.559 -0.829 RESID 68 (R): CA 59.093 59.093 59.491 -0.398 RESID 68 (R): CB 30.118 30.118 29.740 0.378 RESID 68 (R): H 7.761 7.761 8.179 -0.418 RESID 69 (D): N 119.938 119.938 119.091 0.847 RESID 69 (D): HA 4.286 4.286 4.503 -0.217 RESID 69 (D): C 177.998 177.998 177.972 0.026 RESID 69 (D): CA 57.555 57.555 57.981 -0.426 RESID 69 (D): CB 40.401 40.401 40.895 -0.494 RESID 69 (D): H 8.077 8.077 7.824 0.253 RESID 70 (Q): N 119.151 119.151 119.866 -0.715 RESID 70 (Q): HA 4.050 4.050 3.947 0.103 RESID 70 (Q): C 178.837 178.837 178.189 0.648 RESID 70 (Q): CA 58.920 58.920 58.772 0.148 RESID 70 (Q): CB 28.063 28.063 28.270 -0.207 RESID 70 (Q): H 7.789 7.789 7.372 0.417 RESID 71 (Y): N 119.847 119.847 119.706 0.141 RESID 71 (Y): HA 4.548 4.548 4.374 0.174 RESID 71 (Y): C 178.680 178.680 178.349 0.331 RESID 71 (Y): CA 58.785 58.785 59.504 -0.719 RESID 71 (Y): CB 36.986 36.986 37.901 -0.915 RESID 71 (Y): H 8.131 8.131 7.253 0.878 RESID 72 (M): N 119.987 119.987 117.332 2.655 RESID 72 (M): HA 4.402 4.402 4.203 0.199 RESID 72 (M): C 177.008 177.008 179.085 -2.077 RESID 72 (M): CA 59.028 59.028 59.672 -0.644 RESID 72 (M): CB 32.709 32.709 32.337 0.372 RESID 72 (M): H 8.380 8.380 7.660 0.720 RESID 73 (R): N 117.792 117.792 116.055 1.737 RESID 73 (R): HA 3.914 3.914 4.195 -0.281 RESID 73 (R): C 178.169 178.169 177.444 0.725 RESID 73 (R): CA 59.493 59.493 58.629 0.864 RESID 73 (R): CB 30.100 30.100 30.480 -0.380 RESID 73 (R): H 7.992 7.992 7.773 0.219 RESID 74 (T): N 110.012 110.012 106.652 3.360 RESID 74 (T): HA 4.242 4.242 4.424 -0.182 RESID 74 (T): C 175.640 175.640 174.430 1.210 RESID 74 (T): CA 62.863 62.863 61.656 1.208 RESID 74 (T): CB 69.808 69.808 69.684 0.124 RESID 74 (T): H 7.718 7.718 7.257 0.461 RESID 75 (G): N 109.297 109.297 109.303 -0.006 RESID 75 (G): C 172.419 172.419 173.558 -1.139 RESID 75 (G): CA 46.504 46.504 43.889 2.615 RESID 75 (G): H 7.852 7.852 7.466 0.386 RESID 76 (E): N 122.399 122.399 121.220 1.179 RESID 76 (E): HA 4.523 4.523 4.339 0.184 RESID 76 (E): C 176.409 176.409 175.663 0.746 RESID 76 (E): CA 56.469 56.469 57.821 -1.352 RESID 76 (E): CB 32.049 32.049 31.031 1.018 RESID 76 (E): H 8.879 8.879 8.172 0.707 RESID 77 (G): N 102.282 102.282 104.571 -2.289 RESID 77 (G): C 170.803 170.803 171.599 -0.796 RESID 77 (G): CA 45.453 45.453 44.923 0.530 RESID 77 (G): H 7.192 7.192 7.269 -0.077 RESID 78 (F): N 122.648 122.648 117.565 5.083 RESID 78 (F): HA 5.448 5.448 5.384 0.064 RESID 78 (F): C 173.734 173.734 173.930 -0.196 RESID 78 (F): CA 57.065 57.065 56.597 0.468 RESID 78 (F): CB 42.997 42.997 43.799 -0.802 RESID 78 (F): H 8.224 8.224 8.368 -0.144 RESID 79 (L): N 127.298 127.298 122.251 5.047 RESID 79 (L): HA 4.690 4.690 5.334 -0.644 RESID 79 (L): C 174.690 174.690 174.874 -0.184 RESID 79 (L): CA 53.981 53.981 53.437 0.544 RESID 79 (L): CB 43.058 43.058 46.214 -3.156 RESID 79 (L): H 9.189 9.189 9.109 0.080 RESID 80 (C): N 125.581 125.581 125.678 -0.097 RESID 80 (C): HA 4.689 4.689 4.802 -0.113 RESID 80 (C): C 172.664 172.664 173.916 -1.252 RESID 80 (C): CA 57.767 57.767 58.299 -0.532 RESID 80 (C): CB 27.397 27.397 28.446 -1.049 RESID 80 (C): H 8.720 8.720 9.231 -0.511 RESID 81 (V): N 127.252 127.252 128.084 -0.832 RESID 81 (V): HA 4.983 4.983 4.705 0.278 RESID 81 (V): C 175.119 175.119 175.057 0.062 RESID 81 (V): CA 61.275 61.275 61.910 -0.635 RESID 81 (V): CB 33.407 33.407 32.063 1.344 RESID 81 (V): H 9.028 9.028 8.323 0.705 RESID 82 (F): N 125.157 125.157 126.650 -1.493 RESID 82 (F): HA 4.992 4.992 5.159 -0.167 RESID 82 (F): C 171.162 171.162 172.995 -1.833 RESID 82 (F): CA 55.349 55.349 55.034 0.315 RESID 82 (F): CB 40.430 40.430 42.838 -2.408 RESID 82 (F): H 9.306 9.306 8.954 0.352 RESID 83 (A): N 122.321 122.321 124.862 -2.541 RESID 83 (A): HA 5.082 5.082 4.469 0.613 RESID 83 (A): C 179.267 179.267 178.261 1.006 RESID 83 (A): CA 49.635 49.635 49.732 -0.097 RESID 83 (A): CB 21.739 21.739 19.513 2.226 RESID 83 (A): H 8.692 8.692 8.213 0.479 RESID 84 (I): N 114.459 114.459 120.205 -5.746 RESID 84 (I): HA 4.054 4.054 3.514 0.540 RESID 84 (I): C 174.164 174.164 176.301 -2.137 RESID 84 (I): CA 63.169 63.169 64.032 -0.863 RESID 84 (I): CB 38.174 38.174 37.348 0.826 RESID 84 (I): H 8.461 8.461 7.448 1.013 RESID 85 (N): N 118.240 118.240 117.257 0.983 RESID 85 (N): HA 5.049 5.049 4.623 0.426 RESID 85 (N): C 174.583 174.583 174.558 0.025 RESID 85 (N): CA 52.161 52.161 53.989 -1.828 RESID 85 (N): CB 38.132 38.132 38.521 -0.389 RESID 85 (N): H 7.906 7.906 8.541 -0.635 RESID 86 (N): N 120.345 120.345 118.697 1.648 RESID 86 (N): HA 5.080 5.080 5.041 0.039 RESID 86 (N): C 175.090 175.090 175.134 -0.044 RESID 86 (N): CA 52.041 52.041 52.679 -0.638 RESID 86 (N): CB 39.203 39.203 41.069 -1.866 RESID 86 (N): H 7.931 7.931 7.675 0.256 RESID 87 (T): N 125.665 125.665 119.519 6.146 RESID 87 (T): HA 3.772 3.772 4.239 -0.467 RESID 87 (T): C 176.012 176.012 176.126 -0.114 RESID 87 (T): CA 66.753 66.753 66.425 0.328 RESID 87 (T): CB 68.400 68.400 69.189 -0.789 RESID 87 (T): H 9.272 9.272 8.798 0.474 RESID 88 (K): N 125.404 125.404 121.478 3.926 RESID 88 (K): HA 4.186 4.186 4.002 0.184 RESID 88 (K): C 178.027 178.027 178.619 -0.592 RESID 88 (K): CA 59.359 59.359 60.161 -0.802 RESID 88 (K): CB 31.292 31.292 32.073 -0.781 RESID 88 (K): H 8.456 8.456 8.334 0.122 RESID 89 (S): N 115.491 115.491 114.469 1.022 RESID 89 (S): HA 4.188 4.188 4.388 -0.200 RESID 89 (S): C 175.751 175.751 176.385 -0.634 RESID 89 (S): CA 61.751 61.751 61.680 0.071 RESID 89 (S): CB 63.530 63.530 62.624 0.906 RESID 89 (S): H 7.970 7.970 8.532 -0.562 RESID 90 (F): N 125.899 125.899 120.945 4.954 RESID 90 (F): HA 4.037 4.037 4.258 -0.221 RESID 90 (F): C 177.267 177.267 176.376 0.891 RESID 90 (F): CA 59.688 59.688 59.948 -0.260 RESID 90 (F): CB 40.175 40.175 39.206 0.969 RESID 90 (F): H 7.419 7.419 7.854 -0.435 RESID 91 (E): N 122.834 122.834 117.289 5.545 RESID 91 (E): HA 3.787 3.787 3.839 -0.052 RESID 91 (E): C 179.628 179.628 177.911 1.717 RESID 91 (E): CA 59.004 59.004 59.166 -0.162 RESID 91 (E): CB 29.261 29.261 29.512 -0.251 RESID 91 (E): H 8.449 8.449 7.736 0.713 RESID 92 (D): N 118.617 118.617 120.842 -2.225 RESID 92 (D): HA 4.553 4.553 4.426 0.127 RESID 92 (D): C 177.582 177.582 178.522 -0.940 RESID 92 (D): CA 56.171 56.171 57.223 -1.052 RESID 92 (D): CB 41.184 41.184 40.487 0.696 RESID 92 (D): H 8.492 8.492 7.453 1.039 RESID 93 (I): N 121.939 121.939 117.955 3.984 RESID 93 (I): HA 3.954 3.954 4.065 -0.111 RESID 93 (I): C 177.442 177.442 177.954 -0.512 RESID 93 (I): CA 62.370 62.370 63.252 -0.882 RESID 93 (I): CB 34.570 34.570 36.685 -2.115 RESID 93 (I): H 7.583 7.583 7.691 -0.108 RESID 94 (H): N 118.387 118.387 119.729 -1.342 RESID 94 (H): HA 4.273 4.273 4.572 -0.299 RESID 94 (H): C 177.345 177.345 177.137 0.208 RESID 94 (H): CA 60.090 60.090 59.808 0.282 RESID 94 (H): CB 30.512 30.512 30.321 0.191 RESID 94 (H): H 7.799 7.799 7.451 0.348 RESID 95 (Q): N 117.673 117.673 118.786 -1.113 RESID 95 (Q): HA 3.941 3.941 3.886 0.055 RESID 95 (Q): C 179.155 179.155 178.378 0.777 RESID 95 (Q): CA 58.371 58.371 58.133 0.238 RESID 95 (Q): CB 27.807 27.807 27.649 0.158 RESID 95 (Q): H 7.468 7.468 7.709 -0.241 RESID 96 (Y): N 120.407 120.407 121.064 -0.657 RESID 96 (Y): HA 4.064 4.064 4.227 -0.163 RESID 96 (Y): C 177.660 177.660 177.938 -0.278 RESID 96 (Y): CA 62.847 62.847 60.984 1.863 RESID 96 (Y): CB 37.795 37.795 38.308 -0.513 RESID 96 (Y): H 7.600 7.600 8.547 -0.947 RESID 97 (R): N 119.974 119.974 118.906 1.068 RESID 97 (R): HA 3.616 3.616 3.724 -0.108 RESID 97 (R): C 177.618 177.618 178.077 -0.459 RESID 97 (R): CA 59.938 59.938 59.184 0.754 RESID 97 (R): CB 28.599 28.599 29.471 -0.872 RESID 97 (R): H 8.395 8.395 7.530 0.865 RESID 98 (E): N 118.351 118.351 117.977 0.374 RESID 98 (E): HA 3.781 3.781 3.895 -0.114 RESID 98 (E): C 178.982 178.982 178.878 0.104 RESID 98 (E): CA 58.900 58.900 59.398 -0.498 RESID 98 (E): CB 29.435 29.435 28.984 0.451 RESID 98 (E): H 7.970 7.970 7.473 0.497 RESID 99 (Q): N 121.350 121.350 118.149 3.201 RESID 99 (Q): HA 3.946 3.946 4.061 -0.115 RESID 99 (Q): C 177.701 177.701 178.363 -0.662 RESID 99 (Q): CA 59.037 59.037 58.731 0.306 RESID 99 (Q): CB 27.938 27.938 28.807 -0.869 RESID 99 (Q): H 7.907 7.907 7.493 0.414 RESID 100 (I): N 121.310 121.310 119.748 1.562 RESID 100 (I): HA 3.177 3.177 3.474 -0.297 RESID 100 (I): C 177.199 177.199 178.165 -0.966 RESID 100 (I): CA 65.682 65.682 64.261 1.421 RESID 100 (I): CB 37.874 37.874 37.231 0.643 RESID 100 (I): H 7.920 7.920 7.066 0.854 RESID 101 (K): N 118.584 118.584 119.935 -1.351 RESID 101 (K): HA 3.951 3.951 4.074 -0.123 RESID 101 (K): C 179.476 179.476 178.407 1.069 RESID 101 (K): CA 59.571 59.571 59.553 0.018 RESID 101 (K): CB 32.227 32.227 31.892 0.335 RESID 101 (K): H 7.782 7.782 7.643 0.139 RESID 102 (R): N 119.152 119.152 118.075 1.077 RESID 102 (R): HA 4.082 4.082 3.988 0.094 RESID 102 (R): C 179.582 179.582 178.314 1.268 RESID 102 (R): CA 58.946 58.946 59.212 -0.266 RESID 102 (R): CB 30.097 30.097 30.131 -0.034 RESID 102 (R): H 7.777 7.777 7.282 0.495 RESID 103 (V): N 119.544 119.544 118.717 0.827 RESID 103 (V): HA 3.837 3.837 3.718 0.119 RESID 103 (V): C 177.919 177.919 177.877 0.042 RESID 103 (V): CA 65.393 65.393 65.313 0.080 RESID 103 (V): CB 31.599 31.599 31.488 0.111 RESID 103 (V): H 8.282 8.282 7.512 0.770 RESID 104 (K): N 117.592 117.592 115.972 1.620 RESID 104 (K): HA 4.269 4.269 4.165 0.104 RESID 104 (K): C 175.878 175.878 177.050 -1.172 RESID 104 (K): CA 54.797 54.797 56.678 -1.881 RESID 104 (K): CB 30.687 30.687 32.277 -1.590 RESID 104 (K): H 8.117 8.117 8.357 -0.239 RESID 105 (D): N 122.118 122.118 117.815 4.303 RESID 105 (D): HA 4.306 4.306 4.453 -0.147 RESID 105 (D): C 174.496 174.496 175.104 -0.608 RESID 105 (D): CA 54.442 54.442 55.080 -0.638 RESID 105 (D): CB 39.792 39.792 39.607 0.185 RESID 105 (D): H 7.958 7.958 7.813 0.145 RESID 106 (S): N 110.372 110.372 112.157 -1.785 RESID 106 (S): HA 4.565 4.565 4.575 -0.010 RESID 106 (S): C 172.985 172.985 173.128 -0.143 RESID 106 (S): CA 56.779 56.779 57.819 -1.040 RESID 106 (S): CB 65.259 65.259 64.450 0.809 RESID 106 (S): H 7.539 7.539 7.570 -0.031 RESID 107 (D): N 123.301 123.301 123.461 -0.160 RESID 107 (D): HA 4.665 4.665 4.421 0.244 RESID 107 (D): C 176.066 176.066 175.458 0.608 RESID 107 (D): CA 54.267 54.267 55.788 -1.521 RESID 107 (D): CB 41.837 41.837 41.199 0.638 RESID 107 (D): H 8.385 8.385 8.659 -0.274 RESID 108 (D): N 122.347 122.347 120.410 1.937 RESID 108 (D): HA 4.882 4.882 4.567 0.315 RESID 108 (D): C 174.386 174.386 175.630 -1.244 RESID 108 (D): CA 53.143 53.143 53.754 -0.611 RESID 108 (D): CB 41.323 41.323 39.819 1.504 RESID 108 (D): H 8.404 8.404 8.308 0.096 RESID 109 (V): N 123.609 123.609 118.690 4.919 RESID 109 (V): HA 4.337 4.337 4.490 -0.153 RESID 109 (V): CA 58.984 58.984 57.620 1.364 RESID 109 (V): CB 34.932 34.932 34.200 0.732 RESID 109 (V): H 7.649 7.649 7.523 0.126 RESID 110 (P): HA 4.430 4.430 4.862 -0.432 RESID 110 (P): C 175.942 175.942 176.055 -0.113 RESID 110 (P): CA 63.872 63.872 62.782 1.090 RESID 110 (P): CB 32.120 32.120 31.017 1.103 RESID 111 (M): N 124.020 124.020 119.045 4.975 RESID 111 (M): HA 5.777 5.777 5.372 0.405 RESID 111 (M): C 173.737 173.737 173.804 -0.067 RESID 111 (M): CA 55.094 55.094 54.786 0.308 RESID 111 (M): CB 37.889 37.889 37.272 0.617 RESID 111 (M): H 8.274 8.274 7.592 0.682 RESID 112 (V): N 118.747 118.747 116.231 2.516 RESID 112 (V): HA 4.341 4.341 4.574 -0.233 RESID 112 (V): C 173.171 173.171 173.525 -0.354 RESID 112 (V): CA 60.943 60.943 60.408 0.535 RESID 112 (V): CB 37.030 37.030 36.659 0.371 RESID 112 (V): H 8.119 8.119 8.705 -0.586 RESID 113 (L): N 129.931 129.931 127.283 2.648 RESID 113 (L): HA 5.157 5.157 5.158 -0.001 RESID 113 (L): C 173.496 173.496 174.889 -1.393 RESID 113 (L): CA 53.828 53.828 53.398 0.430 RESID 113 (L): CB 43.876 43.876 44.038 -0.163 RESID 113 (L): H 8.918 8.918 8.179 0.739 RESID 114 (V): N 129.371 129.371 127.062 2.309 RESID 114 (V): HA 5.117 5.117 5.106 0.011 RESID 114 (V): C 173.667 173.667 175.488 -1.821 RESID 114 (V): CA 60.124 60.124 60.174 -0.050 RESID 114 (V): CB 35.225 35.225 34.471 0.754 RESID 114 (V): H 9.173 9.173 9.051 0.122 RESID 115 (G): N 115.789 115.789 112.473 3.316 RESID 115 (G): C 171.603 171.603 173.909 -2.306 RESID 115 (G): CA 45.256 45.256 43.922 1.334 RESID 115 (G): H 8.046 8.046 9.024 -0.978 RESID 116 (N): N 122.349 122.349 123.484 -1.135 RESID 116 (N): HA 5.620 5.620 4.656 0.964 RESID 116 (N): C 174.732 174.732 175.371 -0.639 RESID 116 (N): CA 51.492 51.492 53.083 -1.591 RESID 116 (N): CB 41.323 41.323 39.874 1.449 RESID 116 (N): H 8.756 8.756 7.894 0.862 RESID 117 (K): N 113.297 113.297 117.331 -4.034 RESID 117 (K): HA 4.280 4.280 3.997 0.283 RESID 117 (K): C 177.324 177.324 175.489 1.835 RESID 117 (K): CA 57.273 57.273 57.346 -0.073 RESID 117 (K): CB 29.775 29.775 30.341 -0.566 RESID 117 (K): H 7.342 7.342 8.723 -1.381 RESID 118 (C): N 115.340 115.340 117.623 -2.283 RESID 118 (C): HA 4.292 4.292 4.353 -0.061 RESID 118 (C): C 173.325 173.325 174.544 -1.219 RESID 118 (C): CA 60.698 60.698 58.599 2.099 RESID 118 (C): CB 26.387 26.387 28.210 -1.823 RESID 118 (C): H 8.763 8.763 7.923 0.840 RESID 119 (D): N 118.603 118.603 119.145 -0.542 RESID 119 (D): HA 4.476 4.476 4.571 -0.095 RESID 119 (D): C 175.464 175.464 176.182 -0.718 RESID 119 (D): CA 53.951 53.951 54.863 -0.912 RESID 119 (D): CB 41.323 41.323 40.796 0.527 RESID 119 (D): H 8.613 8.613 8.178 0.435 RESID 120 (L): N 122.098 122.098 120.208 1.890 RESID 120 (L): HA 4.241 4.241 4.156 0.085 RESID 120 (L): C 176.420 176.420 176.933 -0.513 RESID 120 (L): CA 54.723 54.723 55.289 -0.567 RESID 120 (L): CB 41.837 41.837 42.830 -0.993 RESID 120 (L): H 7.802 7.802 7.695 0.107 RESID 121 (A): N 123.959 123.959 122.836 1.123 RESID 121 (A): HA 4.214 4.214 4.466 -0.252 RESID 121 (A): C 178.717 178.717 176.527 2.190 RESID 121 (A): CA 53.179 53.179 52.117 1.062 RESID 121 (A): CB 18.871 18.871 19.270 -0.399 RESID 121 (A): H 8.160 8.160 8.466 -0.306 RESID 122 (A): N 123.078 123.078 122.287 0.791 RESID 122 (A): HA 4.524 4.524 4.529 -0.005 RESID 122 (A): C 175.272 175.272 176.050 -0.778 RESID 122 (A): CA 51.259 51.259 51.808 -0.549 RESID 122 (A): CB 17.623 17.623 19.274 -1.651 RESID 122 (A): H 7.698 7.698 7.796 -0.098 RESID 123 (R): N 121.454 121.454 120.671 0.783 RESID 123 (R): HA 4.093 4.093 4.417 -0.324 RESID 123 (R): C 176.271 176.271 175.703 0.568 RESID 123 (R): CA 55.596 55.596 55.419 0.178 RESID 123 (R): CB 32.696 32.696 30.985 1.711 RESID 123 (R): H 7.992 7.992 7.960 0.032 RESID 124 (T): N 115.617 115.617 115.572 0.045 RESID 124 (T): HA 4.564 4.564 4.365 0.199 RESID 124 (T): C 174.119 174.119 175.289 -1.170 RESID 124 (T): CA 61.746 61.746 63.275 -1.529 RESID 124 (T): CB 69.094 69.094 70.078 -0.984 RESID 124 (T): H 9.145 9.145 8.762 0.383 RESID 125 (V): N 125.688 125.688 125.310 0.378 RESID 125 (V): HA 4.015 4.015 4.144 -0.129 RESID 125 (V): C 175.658 175.658 175.011 0.647 RESID 125 (V): CA 61.373 61.373 61.633 -0.260 RESID 125 (V): CB 33.147 33.147 31.358 1.789 RESID 125 (V): H 7.618 7.618 8.159 -0.541 RESID 126 (E): N 128.319 128.319 127.978 0.341 RESID 126 (E): HA 4.228 4.228 4.138 0.090 RESID 126 (E): C 177.986 177.986 177.332 0.654 RESID 126 (E): CA 56.323 56.323 56.502 -0.179 RESID 126 (E): CB 30.158 30.158 30.063 0.095 RESID 126 (E): H 8.727 8.727 8.419 0.308 RESID 127 (S): N 122.970 122.970 115.593 7.377 RESID 127 (S): HA 4.074 4.074 4.219 -0.145 RESID 127 (S): C 176.633 176.633 176.244 0.389 RESID 127 (S): CA 62.598 62.598 61.116 1.482 RESID 127 (S): CB 62.511 62.511 63.313 -0.802 RESID 127 (S): H 9.421 9.421 8.776 0.645 RESID 128 (R): N 119.141 119.141 121.409 -2.268 RESID 128 (R): HA 4.028 4.028 3.985 0.043 RESID 128 (R): C 177.739 177.739 178.140 -0.401 RESID 128 (R): CA 58.785 58.785 58.882 -0.097 RESID 128 (R): CB 29.752 29.752 29.164 0.588 RESID 128 (R): H 8.675 8.675 8.479 0.196 RESID 129 (Q): N 118.050 118.050 118.323 -0.273 RESID 129 (Q): HA 4.091 4.091 3.965 0.126 RESID 129 (Q): C 179.009 179.009 177.634 1.375 RESID 129 (Q): CA 58.389 58.389 59.024 -0.635 RESID 129 (Q): CB 28.916 28.916 28.194 0.722 RESID 129 (Q): H 6.796 6.796 7.916 -1.120 RESID 130 (A): N 124.769 124.769 121.073 3.696 RESID 130 (A): HA 3.933 3.933 3.221 0.712 RESID 130 (A): C 178.155 178.155 179.472 -1.317 RESID 130 (A): CA 54.760 54.760 54.438 0.322 RESID 130 (A): CB 18.546 18.546 17.569 0.977 RESID 130 (A): H 7.017 7.017 7.317 -0.300 RESID 131 (Q): N 119.215 119.215 117.645 1.570 RESID 131 (Q): HA 3.720 3.720 3.735 -0.015 RESID 131 (Q): C 179.387 179.387 178.161 1.226 RESID 131 (Q): CA 58.815 58.815 59.447 -0.632 RESID 131 (Q): CB 28.503 28.503 28.468 0.035 RESID 131 (Q): H 8.602 8.602 8.125 0.477 RESID 132 (D): N 121.298 121.298 120.946 0.352 RESID 132 (D): HA 4.371 4.371 4.318 0.053 RESID 132 (D): C 178.855 178.855 178.580 0.275 RESID 132 (D): CA 57.425 57.425 57.359 0.066 RESID 132 (D): CB 40.860 40.860 40.742 0.118 RESID 132 (D): H 8.203 8.203 7.804 0.399 RESID 133 (L): N 124.786 124.786 120.232 4.554 RESID 133 (L): HA 3.888 3.888 3.946 -0.058 RESID 133 (L): C 178.953 178.953 178.323 0.630 RESID 133 (L): CA 57.827 57.827 57.791 0.036 RESID 133 (L): CB 41.837 41.837 41.338 0.499 RESID 133 (L): H 7.485 7.485 7.356 0.129 RESID 134 (A): N 123.038 123.038 121.613 1.425 RESID 134 (A): HA 3.783 3.783 3.962 -0.179 RESID 134 (A): C 179.902 179.902 179.222 0.680 RESID 134 (A): CA 55.832 55.832 55.135 0.697 RESID 134 (A): CB 18.120 18.120 18.426 -0.306 RESID 134 (A): H 8.426 8.426 7.786 0.640 RESID 135 (R): N 119.537 119.537 117.331 2.206 RESID 135 (R): HA 4.194 4.194 4.000 0.194 RESID 135 (R): C 180.037 180.037 178.340 1.697 RESID 135 (R): CA 59.331 59.331 59.056 0.275 RESID 135 (R): CB 29.864 29.864 30.055 -0.191 RESID 135 (R): H 8.459 8.459 8.499 -0.040 RESID 136 (S): N 118.958 118.958 113.158 5.800 RESID 136 (S): HA 4.277 4.277 4.247 0.030 RESID 136 (S): C 176.127 176.127 175.498 0.629 RESID 136 (S): CA 61.509 61.509 59.975 1.534 RESID 136 (S): CB 62.529 62.529 62.977 -0.448 RESID 136 (S): H 7.944 7.944 7.584 0.360 RESID 137 (Y): N 121.309 121.309 118.828 2.481 RESID 137 (Y): HA 4.907 4.907 4.435 0.472 RESID 137 (Y): C 176.279 176.279 176.452 -0.173 RESID 137 (Y): CA 54.737 54.737 57.655 -2.918 RESID 137 (Y): CB 38.830 38.830 39.203 -0.373 RESID 137 (Y): H 7.623 7.623 7.368 0.255 RESID 138 (G): N 112.193 112.193 106.936 5.257 RESID 138 (G): C 175.077 175.077 174.377 0.700 RESID 138 (G): CA 46.439 46.439 45.255 1.184 RESID 138 (G): H 8.328 8.328 7.646 0.682 RESID 139 (I): N 114.227 114.227 116.836 -2.609 RESID 139 (I): HA 5.241 5.241 4.858 0.383 RESID 139 (I): CA 58.420 58.420 58.087 0.332 RESID 139 (I): CB 38.543 38.543 39.210 -0.667 RESID 139 (I): H 8.059 8.059 7.474 0.585 RESID 140 (P): HA 4.627 4.627 4.494 0.133 RESID 140 (P): C 174.570 174.570 175.245 -0.675 RESID 140 (P): CA 62.362 62.362 62.490 -0.128 RESID 140 (P): CB 33.057 33.057 32.504 0.553 RESID 141 (Y): N 121.135 121.135 121.815 -0.680 RESID 141 (Y): HA 5.997 5.997 5.581 0.416 RESID 141 (Y): C 174.492 174.492 174.667 -0.175 RESID 141 (Y): CA 54.912 54.912 56.303 -1.391 RESID 141 (Y): CB 40.972 40.972 40.762 0.210 RESID 141 (Y): H 8.252 8.252 8.354 -0.102 RESID 142 (I): N 131.362 131.362 127.927 3.435 RESID 142 (I): HA 3.948 3.948 4.232 -0.284 RESID 142 (I): C 172.977 172.977 174.216 -1.239 RESID 142 (I): CA 59.383 59.383 59.325 0.057 RESID 142 (I): CB 42.260 42.260 41.915 0.345 RESID 142 (I): H 8.495 8.495 8.234 0.261 RESID 143 (E): N 125.874 125.874 123.460 2.414 RESID 143 (E): HA 4.788 4.788 4.638 0.150 RESID 143 (E): C 176.128 176.128 175.390 0.738 RESID 143 (E): CA 55.647 55.647 55.195 0.452 RESID 143 (E): CB 29.727 29.727 31.812 -2.085 RESID 143 (E): H 7.827 7.827 8.536 -0.709 RESID 144 (T): N 113.629 113.629 113.776 -0.147 RESID 144 (T): HA 5.081 5.081 5.247 -0.166 RESID 144 (T): C 176.136 176.136 173.325 2.811 RESID 144 (T): CA 59.464 59.464 59.832 -0.368 RESID 144 (T): CB 73.639 73.639 71.659 1.980 RESID 144 (T): H 8.800 8.800 8.033 0.767 RESID 145 (S): N 113.706 113.706 115.193 -1.487 RESID 145 (S): HA 4.883 4.883 5.184 -0.301 RESID 145 (S): C 175.707 175.707 173.688 2.019 RESID 145 (S): CA 57.438 57.438 56.760 0.678 RESID 145 (S): CB 64.470 64.470 66.183 -1.713 RESID 145 (S): H 8.807 8.807 8.096 0.711 RESID 146 (A): N 133.500 133.500 128.342 5.158 RESID 146 (A): HA 3.890 3.890 3.876 0.014 RESID 146 (A): C 175.632 175.632 177.393 -1.761 RESID 146 (A): CA 54.416 54.416 54.580 -0.164 RESID 146 (A): CB 18.605 18.605 18.620 -0.015 RESID 146 (A): H 9.134 9.134 8.895 0.239 RESID 147 (K): N 117.223 117.223 118.008 -0.785 RESID 147 (K): HA 2.616 2.616 4.425 -1.809 RESID 147 (K): C 177.045 177.045 177.442 -0.397 RESID 147 (K): CA 58.119 58.119 58.902 -0.783 RESID 147 (K): CB 33.956 33.956 32.504 1.452 RESID 147 (K): H 7.042 7.042 8.404 -1.362 RESID 148 (T): N 107.404 107.404 108.374 -0.970 RESID 148 (T): HA 4.157 4.157 4.424 -0.267 RESID 148 (T): C 175.979 175.979 174.296 1.683 RESID 148 (T): CA 61.489 61.489 60.943 0.546 RESID 148 (T): CB 69.911 69.911 68.533 1.378 RESID 148 (T): H 7.721 7.721 7.824 -0.103 RESID 149 (R): N 119.268 119.268 116.849 2.419 RESID 149 (R): HA 3.476 3.476 3.836 -0.360 RESID 149 (R): C 175.481 175.481 175.090 0.391 RESID 149 (R): CA 59.653 59.653 57.126 2.527 RESID 149 (R): CB 30.445 30.445 26.785 3.660 RESID 149 (R): H 7.814 7.814 7.908 -0.094 RESID 150 (Q): N 125.391 125.391 121.643 3.748 RESID 150 (Q): HA 4.065 4.065 4.271 -0.206 RESID 150 (Q): C 177.007 177.007 176.732 0.275 RESID 150 (Q): CA 57.433 57.433 55.808 1.625 RESID 150 (Q): CB 28.472 28.472 29.510 -1.038 RESID 150 (Q): H 7.833 7.833 7.555 0.278 RESID 151 (G): N 116.380 116.380 114.597 1.783 RESID 151 (G): C 173.581 173.581 175.061 -1.480 RESID 151 (G): CA 46.945 46.945 46.544 0.401 RESID 151 (G): H 8.936 8.936 9.141 -0.205 RESID 152 (V): N 121.822 121.822 119.681 2.141 RESID 152 (V): HA 3.221 3.221 3.525 -0.304 RESID 152 (V): C 177.006 177.006 177.184 -0.178 RESID 152 (V): CA 68.314 68.314 66.045 2.269 RESID 152 (V): CB 31.473 31.473 31.703 -0.231 RESID 152 (V): H 7.099 7.099 7.120 -0.021 RESID 153 (E): N 118.087 118.087 118.160 -0.073 RESID 153 (E): HA 3.305 3.305 3.549 -0.244 RESID 153 (E): C 177.163 177.163 178.447 -1.284 RESID 153 (E): CA 60.407 60.407 60.120 0.287 RESID 153 (E): CB 28.787 28.787 28.557 0.230 RESID 153 (E): H 8.271 8.271 8.551 -0.280 RESID 154 (D): N 117.624 117.624 119.524 -1.900 RESID 154 (D): HA 4.205 4.205 4.537 -0.332 RESID 154 (D): C 179.366 179.366 178.192 1.174 RESID 154 (D): CA 57.288 57.288 57.463 -0.175 RESID 154 (D): CB 40.040 40.040 40.638 -0.598 RESID 154 (D): H 8.145 8.145 8.157 -0.012 RESID 155 (A): N 125.270 125.270 122.338 2.932 RESID 155 (A): HA 3.749 3.749 4.074 -0.325 RESID 155 (A): C 177.684 177.684 180.055 -2.371 RESID 155 (A): CA 56.295 56.295 54.984 1.311 RESID 155 (A): CB 17.397 17.397 18.535 -1.138 RESID 155 (A): H 8.603 8.603 7.586 1.017 RESID 156 (F): N 113.772 113.772 117.685 -3.913 RESID 156 (F): HA 3.912 3.912 4.103 -0.191 RESID 156 (F): C 177.975 177.975 178.248 -0.273 RESID 156 (F): CA 62.851 62.851 60.438 2.413 RESID 156 (F): CB 39.472 39.472 38.265 1.207 RESID 156 (F): H 7.236 7.236 7.832 -0.596 RESID 157 (Y): N 120.499 120.499 118.643 1.856 RESID 157 (Y): HA 4.355 4.355 4.143 0.212 RESID 157 (Y): C 179.097 179.097 178.105 0.992 RESID 157 (Y): CA 58.309 58.309 60.614 -2.305 RESID 157 (Y): CB 35.012 35.012 37.178 -2.167 RESID 157 (Y): H 9.573 9.573 8.555 1.018 RESID 158 (T): N 118.206 118.206 115.750 2.456 RESID 158 (T): HA 3.903 3.903 3.992 -0.089 RESID 158 (T): C 175.656 175.656 176.603 -0.947 RESID 158 (T): CA 67.484 67.484 66.055 1.429 RESID 158 (T): CB 67.819 67.819 68.189 -0.370 RESID 158 (T): H 8.538 8.538 8.026 0.512 RESID 159 (L): N 122.864 122.864 120.988 1.876 RESID 159 (L): HA 3.871 3.871 4.174 -0.303 RESID 159 (L): C 177.513 177.513 177.876 -0.363 RESID 159 (L): CA 57.991 57.991 57.338 0.653 RESID 159 (L): CB 40.181 40.181 40.802 -0.621 RESID 159 (L): H 7.232 7.232 8.116 -0.884 RESID 160 (V): N 120.322 120.322 119.343 0.979 RESID 160 (V): HA 3.045 3.045 3.288 -0.243 RESID 160 (V): C 177.474 177.474 178.229 -0.755 RESID 160 (V): CA 67.389 67.389 65.625 1.764 RESID 160 (V): CB 30.944 30.944 30.790 0.155 RESID 160 (V): H 7.517 7.517 7.375 0.142 RESID 161 (R): N 120.151 120.151 118.554 1.597 RESID 161 (R): HA 3.772 3.772 3.875 -0.103 RESID 161 (R): C 179.030 179.030 178.767 0.263 RESID 161 (R): CA 60.935 60.935 59.769 1.166 RESID 161 (R): CB 29.586 29.586 29.599 -0.013 RESID 161 (R): H 8.044 8.044 7.674 0.370 RESID 162 (E): N 119.201 119.201 119.579 -0.378 RESID 162 (E): HA 4.050 4.050 4.104 -0.054 RESID 162 (E): C 179.805 179.805 179.154 0.651 RESID 162 (E): CA 58.867 58.867 59.387 -0.520 RESID 162 (E): CB 30.330 30.330 29.543 0.787 RESID 162 (E): H 8.171 8.171 7.571 0.600 RESID 163 (I): N 123.244 123.244 118.597 4.647 RESID 163 (I): HA 3.583 3.583 3.854 -0.271 RESID 163 (I): C 178.906 178.906 177.556 1.350 RESID 163 (I): CA 66.023 66.023 64.775 1.248 RESID 163 (I): CB 38.204 38.204 37.799 0.405 RESID 163 (I): H 8.174 8.174 7.633 0.541 RESID 164 (R): N 119.842 119.842 117.729 2.113 RESID 164 (R): HA 4.140 4.140 4.079 0.061 RESID 164 (R): C 177.532 177.532 178.666 -1.134 RESID 164 (R): CA 58.944 58.944 58.525 0.419 RESID 164 (R): CB 31.206 31.206 30.239 0.967 RESID 164 (R): H 8.405 8.405 7.711 0.694 RESID 165 (Q): N 116.762 116.762 116.108 0.654 RESID 165 (Q): HA 4.343 4.343 4.157 0.186 RESID 165 (Q): C 175.218 175.218 176.871 -1.653 RESID 165 (Q): CA 56.100 56.100 57.727 -1.627 RESID 165 (Q): CB 29.236 29.236 29.130 0.106 RESID 165 (Q): H 7.646 7.646 7.750 -0.104 N HA C CA CB H RESID 3 (E): 1.489 0.866 0.293 -2.390 1.530 -0.308 RESID 4 (Y): -2.972 0.532 -0.736 -0.540 1.866 0.511 RESID 5 (K): -1.175 0.571 0.139 -0.329 -0.216 0.323 RESID 6 (L): 0.260 0.713 -0.134 -1.237 0.250 0.236 RESID 7 (V): -2.647 0.832 -0.972 ----- 3.215 -0.515 RESID 8 (V): 1.136 0.207 -0.256 0.438 0.741 0.268 RESID 9 (V): 5.681 0.139 -0.886 -0.140 1.133 0.471 RESID 10 (G): 2.812 ----- -0.315 -0.900 ----- -0.164 RESID 11 (A): 0.758 -0.080 -1.506 -0.131 -0.223 0.359 RESID 12 (G): 1.147 ----- 2.086 -0.154 ----- -0.255 RESID 13 (G): 7.930 ----- -0.022 2.632 ----- 1.084 RESID 14 (V): -0.510 -0.513 -1.929 1.544 -1.685 0.051 RESID 15 (G): 0.148 ----- -1.874 0.141 ----- -0.091 RESID 16 (K): 4.910 -0.390 1.392 1.294 -1.759 0.752 RESID 17 (S): 6.448 -0.179 -0.348 0.607 -0.710 1.015 RESID 18 (A): 2.204 0.198 2.603 0.639 0.660 1.421 RESID 19 (L): 4.012 0.114 -1.574 0.906 1.449 1.104 RESID 20 (T): 1.188 -0.818 -1.069 0.910 -0.546 0.108 RESID 21 (I): 1.305 -0.179 -2.198 0.899 -0.032 1.113 RESID 22 (Q): 2.446 0.528 0.650 -0.356 1.452 0.542 RESID 23 (L): 1.988 -0.164 0.132 1.636 -0.592 0.234 RESID 24 (I): -3.862 -0.144 -0.921 -1.673 -0.241 0.550 RESID 25 (Q): -0.549 0.389 0.211 -1.414 0.246 0.766 RESID 26 (N): 2.862 0.375 -0.032 0.274 1.124 -0.525 RESID 27 (H): 0.452 0.175 -1.981 -0.569 2.093 -0.747 RESID 28 (F): 5.001 0.677 0.336 -3.287 1.555 0.764 RESID 29 (V): 0.400 -0.123 -1.771 -3.459 1.004 -0.908 RESID 30 (D): -1.537 -0.634 0.791 -0.254 -0.148 -1.373 RESID 31 (E): -1.967 -0.392 -0.121 0.252 2.639 -0.904 RESID 32 (Y): 4.406 -0.472 0.364 0.130 -0.811 0.430 RESID 33 (D): 3.095 -0.084 ----- 1.197 -0.927 -0.314 RESID 34 (P): ----- -0.240 -0.430 0.306 -0.370 ----- RESID 35 (S): 5.449 0.197 0.656 -1.326 1.325 -0.347 RESID 36 (I): 8.053 -0.190 0.358 0.999 -0.385 0.450 RESID 37 (E): 3.630 0.500 3.971 -1.599 2.776 -0.163 RESID 38 (D): 6.216 0.521 -0.166 -1.416 2.185 -0.306 RESID 39 (S): 2.210 0.117 0.785 -0.004 -0.556 0.712 RESID 40 (Y): 2.380 -0.140 0.213 -0.084 -1.126 0.584 RESID 41 (R): 0.362 0.664 1.250 -0.157 1.511 -0.378 RESID 42 (K): -0.077 -0.054 -1.420 1.075 2.369 0.623 RESID 43 (Q): 4.709 0.893 0.232 -0.522 0.726 0.264 RESID 44 (V): 1.413 0.081 -0.224 -0.142 0.019 0.231 RESID 45 (V): 1.817 -0.034 -0.170 0.864 0.581 -0.455 RESID 46 (I): -2.310 0.072 -0.069 0.309 4.160 -0.601 RESID 47 (D): 2.613 0.004 -0.216 0.446 -0.613 0.672 RESID 48 (G): 0.361 ----- -0.491 0.326 ----- 0.293 RESID 49 (E): 1.318 0.121 -0.231 0.628 1.382 -0.110 RESID 50 (T): 2.894 0.210 -0.384 -1.151 -0.415 0.294 RESID 51 (C): 0.984 0.306 -2.478 -1.469 -0.219 0.193 RESID 52 (L): 0.867 -0.015 -1.602 -1.331 1.026 -0.335 RESID 53 (L): 2.031 0.164 -1.371 -0.361 -0.030 0.218 RESID 54 (D): 1.485 0.476 -0.671 -0.947 1.846 0.167 RESID 55 (I): -0.802 0.675 -0.121 0.895 3.369 -0.055 RESID 56 (L): 1.248 0.304 -0.399 0.327 0.146 0.161 RESID 57 (D): 0.643 0.069 0.531 0.132 -0.869 0.662 RESID 58 (T): -2.122 0.185 -1.067 0.477 0.827 -0.379 RESID 59 (A): 1.526 0.273 1.342 -1.138 0.786 0.113 RESID 60 (G): 6.593 ----- -0.323 -0.092 ----- 0.556 RESID 61 (Q): 2.636 -0.092 -0.297 0.526 0.569 0.133 RESID 62 (E): 0.629 0.028 0.965 1.111 0.242 0.259 RESID 63 (E): -2.510 0.013 0.806 -0.100 0.722 0.008 RESID 64 (Y): -2.966 -0.165 1.558 0.208 -3.106 0.061 RESID 65 (S): -1.476 -0.256 -0.887 -0.123 -0.572 -0.634 RESID 66 (A): 3.052 0.115 0.154 -0.803 -0.112 0.339 RESID 67 (M): 1.866 0.026 -0.778 -1.361 -0.267 0.009 RESID 68 (R): 1.853 -0.277 -0.829 -0.398 0.378 -0.418 RESID 69 (D): 0.847 -0.217 0.026 -0.426 -0.494 0.253 RESID 70 (Q): -0.715 0.103 0.648 0.148 -0.207 0.417 RESID 71 (Y): 0.141 0.174 0.331 -0.719 -0.915 0.878 RESID 72 (M): 2.655 0.199 -2.077 -0.644 0.372 0.720 RESID 73 (R): 1.737 -0.281 0.725 0.864 -0.380 0.219 RESID 74 (T): 3.360 -0.182 1.210 1.208 0.124 0.461 RESID 75 (G): -0.006 ----- -1.139 2.615 ----- 0.386 RESID 76 (E): 1.179 0.184 0.746 -1.352 1.018 0.707 RESID 77 (G): -2.289 ----- -0.796 0.530 ----- -0.077 RESID 78 (F): 5.083 0.064 -0.196 0.468 -0.802 -0.144 RESID 79 (L): 5.047 -0.644 -0.184 0.544 -3.156 0.080 RESID 80 (C): -0.097 -0.113 -1.252 -0.532 -1.049 -0.511 RESID 81 (V): -0.832 0.278 0.062 -0.635 1.344 0.705 RESID 82 (F): -1.493 -0.167 -1.833 0.315 -2.408 0.352 RESID 83 (A): -2.541 0.613 1.006 -0.097 2.226 0.479 RESID 84 (I): -5.746 0.540 -2.137 -0.863 0.826 1.013 RESID 85 (N): 0.983 0.426 0.025 -1.828 -0.389 -0.635 RESID 86 (N): 1.648 0.039 -0.044 -0.638 -1.866 0.256 RESID 87 (T): 6.146 -0.467 -0.114 0.328 -0.789 0.474 RESID 88 (K): 3.926 0.184 -0.592 -0.802 -0.781 0.122 RESID 89 (S): 1.022 -0.200 -0.634 0.071 0.906 -0.562 RESID 90 (F): 4.954 -0.221 0.891 -0.260 0.969 -0.435 RESID 91 (E): 5.545 -0.052 1.717 -0.162 -0.251 0.713 RESID 92 (D): -2.225 0.127 -0.940 -1.052 0.696 1.039 RESID 93 (I): 3.984 -0.111 -0.512 -0.882 -2.115 -0.108 RESID 94 (H): -1.342 -0.299 0.208 0.282 0.191 0.348 RESID 95 (Q): -1.113 0.055 0.777 0.238 0.158 -0.241 RESID 96 (Y): -0.657 -0.163 -0.278 1.863 -0.513 -0.947 RESID 97 (R): 1.068 -0.108 -0.459 0.754 -0.872 0.865 RESID 98 (E): 0.374 -0.114 0.104 -0.498 0.451 0.497 RESID 99 (Q): 3.201 -0.115 -0.662 0.306 -0.869 0.414 RESID 100 (I): 1.562 -0.297 -0.966 1.421 0.643 0.854 RESID 101 (K): -1.351 -0.123 1.069 0.018 0.335 0.139 RESID 102 (R): 1.077 0.094 1.268 -0.266 -0.034 0.495 RESID 103 (V): 0.827 0.119 0.042 0.080 0.111 0.770 RESID 104 (K): 1.620 0.104 -1.172 -1.881 -1.590 -0.239 RESID 105 (D): 4.303 -0.147 -0.608 -0.638 0.185 0.145 RESID 106 (S): -1.785 -0.010 -0.143 -1.040 0.809 -0.031 RESID 107 (D): -0.160 0.244 0.608 -1.521 0.638 -0.274 RESID 108 (D): 1.937 0.315 -1.244 -0.611 1.504 0.096 RESID 109 (V): 4.919 -0.153 ----- 1.364 0.732 0.126 RESID 110 (P): ----- -0.432 -0.113 1.090 1.103 ----- RESID 111 (M): 4.975 0.405 -0.067 0.308 0.617 0.682 RESID 112 (V): 2.516 -0.233 -0.354 0.535 0.371 -0.586 RESID 113 (L): 2.648 -0.001 -1.393 0.430 -0.163 0.739 RESID 114 (V): 2.309 0.011 -1.821 -0.050 0.754 0.122 RESID 115 (G): 3.316 ----- -2.306 1.334 ----- -0.978 RESID 116 (N): -1.135 0.964 -0.639 -1.591 1.449 0.862 RESID 117 (K): -4.034 0.283 1.835 -0.073 -0.566 -1.381 RESID 118 (C): -2.283 -0.061 -1.219 2.099 -1.823 0.840 RESID 119 (D): -0.542 -0.095 -0.718 -0.912 0.527 0.435 RESID 120 (L): 1.890 0.085 -0.513 -0.567 -0.993 0.107 RESID 121 (A): 1.123 -0.252 2.190 1.062 -0.399 -0.306 RESID 122 (A): 0.791 -0.005 -0.778 -0.549 -1.651 -0.098 RESID 123 (R): 0.783 -0.324 0.568 0.178 1.711 0.032 RESID 124 (T): 0.045 0.199 -1.170 -1.529 -0.984 0.383 RESID 125 (V): 0.378 -0.129 0.647 -0.260 1.789 -0.541 RESID 126 (E): 0.341 0.090 0.654 -0.179 0.095 0.308 RESID 127 (S): 7.377 -0.145 0.389 1.482 -0.802 0.645 RESID 128 (R): -2.268 0.043 -0.401 -0.097 0.588 0.196 RESID 129 (Q): -0.273 0.126 1.375 -0.635 0.722 -1.120 RESID 130 (A): 3.696 0.712 -1.317 0.322 0.977 -0.300 RESID 131 (Q): 1.570 -0.015 1.226 -0.632 0.035 0.477 RESID 132 (D): 0.352 0.053 0.275 0.066 0.118 0.399 RESID 133 (L): 4.554 -0.058 0.630 0.036 0.499 0.129 RESID 134 (A): 1.425 -0.179 0.680 0.697 -0.306 0.640 RESID 135 (R): 2.206 0.194 1.697 0.275 -0.191 -0.040 RESID 136 (S): 5.800 0.030 0.629 1.534 -0.448 0.360 RESID 137 (Y): 2.481 0.472 -0.173 -2.918 -0.373 0.255 RESID 138 (G): 5.257 ----- 0.700 1.184 ----- 0.682 RESID 139 (I): -2.609 0.383 ----- 0.332 -0.667 0.585 RESID 140 (P): ----- 0.133 -0.675 -0.128 0.553 ----- RESID 141 (Y): -0.680 0.416 -0.175 -1.391 0.210 -0.102 RESID 142 (I): 3.435 -0.284 -1.239 0.057 0.345 0.261 RESID 143 (E): 2.414 0.150 0.738 0.452 -2.085 -0.709 RESID 144 (T): -0.147 -0.166 2.811 -0.368 1.980 0.767 RESID 145 (S): -1.487 -0.301 2.019 0.678 -1.713 0.711 RESID 146 (A): 5.158 0.014 -1.761 -0.164 -0.015 0.239 RESID 147 (K): -0.785 -1.809 -0.397 -0.783 1.452 -1.362 RESID 148 (T): -0.970 -0.267 1.683 0.546 1.378 -0.103 RESID 149 (R): 2.419 -0.360 0.391 2.527 3.660 -0.094 RESID 150 (Q): 3.748 -0.206 0.275 1.625 -1.038 0.278 RESID 151 (G): 1.783 ----- -1.480 0.401 ----- -0.205 RESID 152 (V): 2.141 -0.304 -0.178 2.269 -0.231 -0.021 RESID 153 (E): -0.073 -0.244 -1.284 0.287 0.230 -0.280 RESID 154 (D): -1.900 -0.332 1.174 -0.175 -0.598 -0.012 RESID 155 (A): 2.932 -0.325 -2.371 1.311 -1.138 1.017 RESID 156 (F): -3.913 -0.191 -0.273 2.413 1.207 -0.596 RESID 157 (Y): 1.856 0.212 0.992 -2.305 -2.167 1.018 RESID 158 (T): 2.456 -0.089 -0.947 1.429 -0.370 0.512 RESID 159 (L): 1.876 -0.303 -0.363 0.653 -0.621 -0.884 RESID 160 (V): 0.979 -0.243 -0.755 1.764 0.155 0.142 RESID 161 (R): 1.597 -0.103 0.263 1.166 -0.013 0.370 RESID 162 (E): -0.378 -0.054 0.651 -0.520 0.787 0.600 RESID 163 (I): 4.647 -0.271 1.350 1.248 0.405 0.541 RESID 164 (R): 2.113 0.061 -1.134 0.419 0.967 0.694 RESID 165 (Q): 0.654 0.186 -1.653 -1.627 0.106 -0.104 DATA CS_STAT_INFO N RMS: 2.963 ppm Count: 161 Average Difference: -1.430 +/- 2.603 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 175 Average Difference: -0.017 +/- 0.431 ppm DATA CS_STAT_INFO C RMS: 1.103 ppm Count: 161 Average Difference: 0.128 +/- 1.099 ppm DATA CS_STAT_INFO CA RMS: 1.092 ppm Count: 163 Average Difference: -0.023 +/- 1.095 ppm DATA CS_STAT_INFO CB RMS: 1.239 ppm Count: 153 Average Difference: -0.196 +/- 1.228 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 161 Average Difference: -0.156 +/- 0.539 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): N 124.188 124.188 117.862 6.326 RESID 2 (T): HA 3.983 3.983 4.192 -0.209 RESID 2 (T): C 171.971 171.971 172.827 -0.856 RESID 2 (T): CA 63.551 63.551 63.192 0.359 RESID 2 (T): CB 69.619 69.619 69.615 0.004 RESID 2 (T): H 8.667 8.667 8.564 0.103 RESID 3 (E): N 127.895 127.895 124.991 2.904 RESID 3 (E): HA 5.280 5.280 4.443 0.837 RESID 3 (E): C 175.089 175.089 175.222 -0.133 RESID 3 (E): CA 53.636 53.636 55.986 -2.350 RESID 3 (E): CB 32.029 32.029 31.492 0.537 RESID 3 (E): H 8.316 8.316 8.485 -0.169 RESID 4 (Y): N 123.375 123.375 125.492 -2.117 RESID 4 (Y): HA 5.131 5.131 4.666 0.465 RESID 4 (Y): C 174.621 174.621 175.171 -0.550 RESID 4 (Y): CA 56.649 56.649 56.821 -0.172 RESID 4 (Y): CB 41.323 41.323 39.500 1.823 RESID 4 (Y): H 8.739 8.739 8.556 0.183 RESID 5 (K): N 125.147 125.147 125.988 -0.841 RESID 5 (K): HA 5.168 5.168 4.676 0.492 RESID 5 (K): C 175.291 175.291 175.688 -0.397 RESID 5 (K): CA 55.145 55.145 55.703 -0.557 RESID 5 (K): CB 32.225 32.225 32.229 -0.004 RESID 5 (K): H 9.142 9.142 8.772 0.370 RESID 6 (L): N 127.306 127.306 126.394 0.912 RESID 6 (L): HA 4.970 4.970 4.314 0.656 RESID 6 (L): C 175.298 175.298 175.090 0.208 RESID 6 (L): CA 52.743 52.743 54.375 -1.632 RESID 6 (L): CB 43.063 43.063 42.575 0.488 RESID 6 (L): H 9.150 9.150 9.156 -0.006 RESID 7 (V): N 123.170 123.170 125.866 -2.696 RESID 7 (V): HA 4.827 4.827 4.423 0.404 RESID 7 (V): C 174.230 174.230 176.072 -1.842 RESID 7 (V): CB 34.048 34.048 31.060 2.988 RESID 7 (V): H 8.113 8.113 7.744 0.369 RESID 8 (V): N 129.854 129.854 129.001 0.853 RESID 8 (V): HA 4.669 4.669 4.333 0.336 RESID 8 (V): C 175.377 175.377 175.513 -0.136 RESID 8 (V): CA 61.935 61.935 62.415 -0.480 RESID 8 (V): CB 32.496 32.496 31.638 0.858 RESID 8 (V): H 8.707 8.707 8.096 0.611 RESID 9 (V): N 121.835 121.835 117.867 3.968 RESID 9 (V): HA 4.616 4.616 4.410 0.206 RESID 9 (V): C 172.824 172.824 173.607 -0.783 RESID 9 (V): CA 58.963 58.963 59.946 -0.983 RESID 9 (V): CB 35.405 35.405 34.202 1.203 RESID 9 (V): H 9.107 9.107 8.908 0.199 RESID 10 (G): N 109.233 109.233 108.141 1.092 RESID 10 (G): C 172.504 172.504 172.611 -0.107 RESID 10 (G): CA 43.848 43.848 45.063 -1.215 RESID 10 (G): H 7.394 7.394 7.472 -0.078 RESID 11 (A): N 123.120 123.120 122.274 0.846 RESID 11 (A): HA 4.547 4.547 4.514 0.033 RESID 11 (A): C 177.371 177.371 178.740 -1.369 RESID 11 (A): CA 52.236 52.236 52.416 -0.180 RESID 11 (A): CB 19.807 19.807 20.041 -0.234 RESID 11 (A): H 9.054 9.054 8.677 0.377 RESID 12 (G): N 107.391 107.391 106.795 0.596 RESID 12 (G): C 176.858 176.858 175.255 1.603 RESID 12 (G): CA 46.465 46.465 46.827 -0.361 RESID 12 (G): H 8.694 8.694 8.945 -0.251 RESID 13 (G): N 114.596 114.596 107.205 7.391 RESID 13 (G): C 174.661 174.661 174.499 0.162 RESID 13 (G): CA 46.545 46.545 43.903 2.643 RESID 13 (G): H 8.916 8.916 7.974 0.942 RESID 14 (V): N 113.376 113.376 114.449 -1.073 RESID 14 (V): HA 4.008 4.008 4.478 -0.470 RESID 14 (V): C 174.469 174.469 175.673 -1.204 RESID 14 (V): CA 62.825 62.825 60.695 2.130 RESID 14 (V): CB 31.740 31.740 32.908 -1.168 RESID 14 (V): H 7.427 7.427 7.292 0.135 RESID 15 (G): N 109.392 109.392 109.747 -0.355 RESID 15 (G): C 173.254 173.254 175.314 -2.060 RESID 15 (G): CA 45.708 45.708 46.183 -0.475 RESID 15 (G): H 8.388 8.388 8.479 -0.091 RESID 16 (K): N 124.844 124.844 118.829 6.015 RESID 16 (K): HA 3.537 3.537 4.065 -0.528 RESID 16 (K): C 179.106 179.106 177.831 1.275 RESID 16 (K): CA 60.990 60.990 58.858 2.132 RESID 16 (K): CB 29.967 29.967 32.249 -2.282 RESID 16 (K): H 9.097 9.097 8.289 0.808 RESID 17 (S): N 121.228 121.228 115.991 5.237 RESID 17 (S): HA 4.292 4.292 4.253 0.039 RESID 17 (S): C 175.697 175.697 176.217 -0.520 RESID 17 (S): CA 61.346 61.346 61.236 0.110 RESID 17 (S): CB 61.337 61.337 62.329 -0.992 RESID 17 (S): H 9.546 9.546 8.235 1.312 RESID 18 (A): N 126.557 126.557 125.206 1.351 RESID 18 (A): HA 3.946 3.946 3.849 0.097 RESID 18 (A): C 181.834 181.834 179.369 2.465 RESID 18 (A): CA 54.587 54.587 54.822 -0.235 RESID 18 (A): CB 18.539 18.539 17.954 0.585 RESID 18 (A): H 9.189 9.189 7.853 1.336 RESID 19 (L): N 121.712 121.712 115.271 6.441 RESID 19 (L): HA 3.878 3.878 4.040 -0.162 RESID 19 (L): C 177.485 177.485 179.113 -1.628 RESID 19 (L): CA 58.729 58.729 58.094 0.635 RESID 19 (L): CB 43.227 43.227 40.830 2.397 RESID 19 (L): H 8.817 8.817 7.548 1.269 RESID 20 (T): N 118.148 118.148 116.653 1.495 RESID 20 (T): HA 3.401 3.401 4.068 -0.667 RESID 20 (T): C 175.714 175.714 176.711 -0.997 RESID 20 (T): CA 68.122 68.122 66.790 1.332 RESID 20 (T): CB 68.196 68.196 68.967 -0.771 RESID 20 (T): H 7.517 7.517 7.405 0.112 RESID 21 (I): N 121.987 121.987 121.266 0.721 RESID 21 (I): HA 3.302 3.302 3.309 -0.007 RESID 21 (I): C 175.380 175.380 177.950 -2.570 RESID 21 (I): CA 64.278 64.278 64.793 -0.515 RESID 21 (I): CB 36.758 36.758 36.828 -0.070 RESID 21 (I): H 8.950 8.950 8.236 0.714 RESID 22 (Q): N 121.898 121.898 118.071 3.827 RESID 22 (Q): HA 4.334 4.334 4.123 0.211 RESID 22 (Q): C 179.058 179.058 178.878 0.180 RESID 22 (Q): CA 58.796 58.796 58.835 -0.039 RESID 22 (Q): CB 29.752 29.752 28.510 1.242 RESID 22 (Q): H 8.094 8.094 8.258 -0.164 RESID 23 (L): N 121.426 121.426 118.770 2.656 RESID 23 (L): HA 3.765 3.765 4.184 -0.419 RESID 23 (L): C 178.155 178.155 176.771 1.384 RESID 23 (L): CA 58.304 58.304 56.082 2.222 RESID 23 (L): CB 40.637 40.637 41.094 -0.457 RESID 23 (L): H 7.746 7.746 7.389 0.357 RESID 24 (I): N 115.325 115.325 118.800 -3.475 RESID 24 (I): HA 3.697 3.697 3.940 -0.243 RESID 24 (I): C 177.421 177.421 177.830 -0.409 RESID 24 (I): CA 62.050 62.050 62.849 -0.799 RESID 24 (I): CB 37.183 37.183 37.855 -0.672 RESID 24 (I): H 8.115 8.115 7.396 0.719 RESID 25 (Q): N 117.213 117.213 117.064 0.149 RESID 25 (Q): HA 4.539 4.539 4.186 0.353 RESID 25 (Q): C 176.149 176.149 175.695 0.454 RESID 25 (Q): CA 55.234 55.234 56.377 -1.143 RESID 25 (Q): CB 30.184 30.184 30.181 0.003 RESID 25 (Q): H 8.887 8.887 8.046 0.841 RESID 26 (N): N 117.820 117.820 116.376 1.444 RESID 26 (N): HA 4.807 4.807 4.418 0.389 RESID 26 (N): C 174.051 174.051 173.629 0.422 RESID 26 (N): CA 54.310 54.310 54.344 -0.034 RESID 26 (N): CB 37.184 37.184 36.565 0.619 RESID 26 (N): H 7.982 7.982 8.197 -0.215 RESID 27 (H): N 112.968 112.968 114.865 -1.897 RESID 27 (H): HA 4.889 4.889 4.633 0.256 RESID 27 (H): C 172.514 172.514 173.004 -0.490 RESID 27 (H): CA 54.314 54.314 54.632 -0.318 RESID 27 (H): CB 32.616 32.616 30.260 2.356 RESID 27 (H): H 6.804 6.804 7.800 -0.996 RESID 28 (F): N 123.605 123.605 121.847 1.758 RESID 28 (F): HA 4.914 4.914 4.350 0.564 RESID 28 (F): C 174.641 174.641 174.976 -0.335 RESID 28 (F): CA 55.754 55.754 58.934 -3.180 RESID 28 (F): CB 40.573 40.573 39.905 0.668 RESID 28 (F): H 8.462 8.462 8.255 0.207 RESID 29 (V): N 126.695 126.695 120.586 6.109 RESID 29 (V): HA 3.911 3.911 4.416 -0.505 RESID 29 (V): C 173.764 173.764 174.268 -0.504 RESID 29 (V): CA 61.275 61.275 60.107 1.168 RESID 29 (V): CB 33.154 33.154 34.516 -1.362 RESID 29 (V): H 7.537 7.537 7.622 -0.085 RESID 30 (D): N 123.271 123.271 119.882 3.389 RESID 30 (D): HA 4.185 4.185 4.822 -0.637 RESID 30 (D): C 176.129 176.129 175.898 0.231 RESID 30 (D): CA 54.662 54.662 55.187 -0.525 RESID 30 (D): CB 41.323 41.323 42.535 -1.212 RESID 30 (D): H 7.618 7.618 8.565 -0.947 RESID 31 (E): N 119.730 119.730 117.677 2.053 RESID 31 (E): HA 4.262 4.262 4.423 -0.161 RESID 31 (E): C 174.901 174.901 174.571 0.330 RESID 31 (E): CA 56.137 56.137 56.443 -0.306 RESID 31 (E): CB 30.459 30.459 28.167 2.292 RESID 31 (E): H 7.857 7.857 8.068 -0.211 RESID 32 (Y): N 123.296 123.296 120.835 2.461 RESID 32 (Y): HA 4.486 4.486 4.845 -0.359 RESID 32 (Y): C 174.370 174.370 174.105 0.265 RESID 32 (Y): CA 57.511 57.511 56.936 0.575 RESID 32 (Y): CB 39.199 39.199 40.123 -0.924 RESID 32 (Y): H 8.244 8.244 7.934 0.310 RESID 33 (D): N 127.452 127.452 123.701 3.751 RESID 33 (D): HA 4.891 4.891 4.621 0.270 RESID 33 (D): CA 51.207 51.207 51.553 -0.346 RESID 33 (D): CB 41.837 41.837 42.383 -0.546 RESID 33 (D): H 8.158 8.158 8.426 -0.268 RESID 34 (P): HA 4.405 4.405 4.551 -0.146 RESID 34 (P): C 176.938 176.938 176.821 0.117 RESID 34 (P): CA 63.068 63.068 64.358 -1.290 RESID 34 (P): CB 32.089 32.089 32.431 -0.342 RESID 35 (S): N 117.575 117.575 110.764 6.811 RESID 35 (S): HA 4.433 4.433 4.491 -0.058 RESID 35 (S): C 174.777 174.777 172.593 2.184 RESID 35 (S): CA 58.346 58.346 58.488 -0.142 RESID 35 (S): CB 63.704 63.704 62.967 0.737 RESID 35 (S): H 8.495 8.495 7.791 0.704 RESID 36 (I): N 123.018 123.018 120.012 3.006 RESID 36 (I): HA 4.219 4.219 4.465 -0.246 RESID 36 (I): C 175.966 175.966 174.722 1.244 RESID 36 (I): CA 61.665 61.665 59.590 2.075 RESID 36 (I): CB 38.745 38.745 40.195 -1.450 RESID 36 (I): H 7.919 7.919 7.981 -0.062 RESID 37 (E): N 124.699 124.699 121.007 3.692 RESID 37 (E): HA 4.381 4.381 4.284 0.097 RESID 37 (E): C 179.069 179.069 175.658 3.411 RESID 37 (E): CA 56.223 56.223 55.517 0.706 RESID 37 (E): CB 30.616 30.616 28.006 2.610 RESID 37 (E): H 8.201 8.201 8.495 -0.294 RESID 38 (D): N 121.902 121.902 117.293 4.609 RESID 38 (D): HA 4.622 4.622 4.034 0.588 RESID 38 (D): C 174.634 174.634 174.201 0.433 RESID 38 (D): CA 54.095 54.095 55.529 -1.434 RESID 38 (D): CB 41.837 41.837 40.086 1.752 RESID 38 (D): H 8.094 8.094 7.945 0.149 RESID 39 (S): N 114.779 114.779 112.191 2.588 RESID 39 (S): HA 4.923 4.923 4.436 0.487 RESID 39 (S): C 173.339 173.339 171.846 1.493 RESID 39 (S): CA 57.023 57.023 56.679 0.344 RESID 39 (S): CB 64.751 64.751 64.692 0.059 RESID 39 (S): H 7.792 7.792 7.070 0.722 RESID 40 (Y): N 124.235 124.235 121.043 3.192 RESID 40 (Y): HA 4.662 4.662 4.767 -0.105 RESID 40 (Y): C 173.910 173.910 173.333 0.577 RESID 40 (Y): CA 56.944 56.944 56.758 0.186 RESID 40 (Y): CB 41.323 41.323 41.429 -0.106 RESID 40 (Y): H 8.976 8.976 8.737 0.239 RESID 41 (R): N 121.906 121.906 120.668 1.238 RESID 41 (R): HA 5.802 5.802 5.353 0.449 RESID 41 (R): C 176.150 176.150 174.875 1.275 RESID 41 (R): CA 54.129 54.129 54.178 -0.049 RESID 41 (R): CB 34.105 34.105 33.307 0.798 RESID 41 (R): H 8.238 8.238 8.573 -0.335 RESID 42 (K): N 123.924 123.924 122.979 0.945 RESID 42 (K): HA 4.508 4.508 4.528 -0.020 RESID 42 (K): C 173.710 173.710 174.934 -1.224 RESID 42 (K): CA 55.651 55.651 54.712 0.938 RESID 42 (K): CB 38.139 38.139 36.217 1.922 RESID 42 (K): H 8.705 8.705 8.016 0.689 RESID 43 (Q): N 130.301 130.301 126.064 4.237 RESID 43 (Q): HA 5.230 5.230 4.426 0.804 RESID 43 (Q): C 175.254 175.254 175.131 0.123 RESID 43 (Q): CA 55.496 55.496 55.900 -0.404 RESID 43 (Q): CB 29.892 29.892 29.348 0.544 RESID 43 (Q): H 8.897 8.897 8.660 0.237 RESID 44 (V): N 122.354 122.354 121.670 0.684 RESID 44 (V): HA 4.772 4.772 4.645 0.127 RESID 44 (V): C 173.116 173.116 173.432 -0.316 RESID 44 (V): CA 59.238 59.238 59.358 -0.119 RESID 44 (V): CB 35.888 35.888 35.359 0.529 RESID 44 (V): H 9.104 9.104 8.560 0.544 RESID 45 (V): N 122.385 122.385 120.432 1.953 RESID 45 (V): HA 4.462 4.462 4.295 0.167 RESID 45 (V): C 175.450 175.450 175.129 0.321 RESID 45 (V): CA 61.832 61.832 61.954 -0.122 RESID 45 (V): CB 32.228 32.228 31.130 1.098 RESID 45 (V): H 8.100 8.100 8.431 -0.331 RESID 46 (I): N 126.953 126.953 127.098 -0.145 RESID 46 (I): HA 3.995 3.995 4.230 -0.235 RESID 46 (I): C 176.424 176.424 176.051 0.373 RESID 46 (I): CA 60.343 60.343 60.157 0.186 RESID 46 (I): CB 40.096 40.096 40.438 -0.342 RESID 46 (I): H 8.118 8.118 7.771 0.347 RESID 47 (D): N 132.206 132.206 126.878 5.328 RESID 47 (D): HA 4.267 4.267 4.354 -0.087 RESID 47 (D): C 176.121 176.121 176.361 -0.240 RESID 47 (D): CA 55.267 55.267 54.899 0.368 RESID 47 (D): CB 39.203 39.203 40.174 -0.971 RESID 47 (D): H 9.605 9.605 9.058 0.547 RESID 48 (G): N 104.275 104.275 105.169 -0.894 RESID 48 (G): C 173.219 173.219 173.673 -0.454 RESID 48 (G): CA 45.318 45.318 45.497 -0.179 RESID 48 (G): H 8.332 8.332 8.606 -0.274 RESID 49 (E): N 123.384 123.384 119.786 3.598 RESID 49 (E): HA 4.691 4.691 4.606 0.085 RESID 49 (E): C 175.614 175.614 175.541 0.073 RESID 49 (E): CA 54.719 54.719 55.010 -0.291 RESID 49 (E): CB 31.803 31.803 32.099 -0.296 RESID 49 (E): H 7.684 7.684 7.596 0.088 RESID 50 (T): N 127.153 127.153 123.324 3.829 RESID 50 (T): HA 4.727 4.727 4.398 0.329 RESID 50 (T): C 173.530 173.530 174.197 -0.667 RESID 50 (T): CA 63.521 63.521 64.526 -1.005 RESID 50 (T): CB 68.478 68.478 69.150 -0.672 RESID 50 (T): H 8.951 8.951 8.586 0.365 RESID 51 (C): N 124.835 124.835 123.559 1.276 RESID 51 (C): HA 5.086 5.086 4.776 0.310 RESID 51 (C): C 170.937 170.937 172.856 -1.919 RESID 51 (C): CA 56.423 56.423 58.343 -1.920 RESID 51 (C): CB 31.549 31.549 31.671 -0.122 RESID 51 (C): H 9.424 9.424 8.544 0.880 RESID 52 (L): N 123.111 123.111 122.476 0.635 RESID 52 (L): HA 4.943 4.943 4.679 0.264 RESID 52 (L): C 175.044 175.044 175.643 -0.599 RESID 52 (L): CA 53.372 53.372 54.343 -0.971 RESID 52 (L): CB 44.304 44.304 43.364 0.941 RESID 52 (L): H 8.803 8.803 9.095 -0.292 RESID 53 (L): N 124.540 124.540 125.759 -1.219 RESID 53 (L): HA 4.888 4.888 4.697 0.191 RESID 53 (L): C 174.358 174.358 175.571 -1.213 RESID 53 (L): CA 53.490 53.490 53.880 -0.390 RESID 53 (L): CB 42.195 42.195 41.729 0.466 RESID 53 (L): H 9.054 9.054 9.234 -0.180 RESID 54 (D): N 126.666 126.666 124.864 1.802 RESID 54 (D): HA 5.225 5.225 4.644 0.581 RESID 54 (D): C 174.846 174.846 175.161 -0.315 RESID 54 (D): CA 53.040 53.040 55.128 -2.088 RESID 54 (D): CB 42.622 42.622 41.012 1.610 RESID 54 (D): H 8.739 8.739 8.319 0.420 RESID 55 (I): N 125.100 125.100 124.992 0.108 RESID 55 (I): HA 4.690 4.690 4.263 0.427 RESID 55 (I): C 174.745 174.745 174.859 -0.114 RESID 55 (I): CA 60.331 60.331 59.074 1.258 RESID 55 (I): CB 39.682 39.682 36.734 2.948 RESID 55 (I): H 9.115 9.115 9.175 -0.060 RESID 56 (L): N 131.208 131.208 130.260 0.948 RESID 56 (L): HA 4.667 4.667 4.524 0.143 RESID 56 (L): C 174.063 174.063 174.465 -0.402 RESID 56 (L): CA 53.795 53.795 53.148 0.647 RESID 56 (L): CB 42.256 42.256 42.385 -0.129 RESID 56 (L): H 9.014 9.014 8.883 0.131 RESID 57 (D): N 128.415 128.415 127.816 0.599 RESID 57 (D): HA 4.783 4.783 4.809 -0.026 RESID 57 (D): C 176.341 176.341 175.818 0.523 RESID 57 (D): CA 52.988 52.988 53.013 -0.025 RESID 57 (D): CB 41.837 41.837 43.059 -1.222 RESID 57 (D): H 8.657 8.657 8.111 0.546 RESID 58 (T): N 114.950 114.950 116.572 -1.622 RESID 58 (T): HA 4.425 4.425 4.085 0.340 RESID 58 (T): C 172.734 172.734 174.143 -1.409 RESID 58 (T): CA 61.488 61.488 61.074 0.414 RESID 58 (T): CB 71.398 71.398 69.860 1.538 RESID 58 (T): H 7.369 7.369 7.975 -0.606 RESID 59 (A): N 123.940 123.940 121.558 2.382 RESID 59 (A): HA 4.764 4.764 4.477 0.287 RESID 59 (A): C 179.480 179.480 178.466 1.014 RESID 59 (A): CA 51.422 51.422 51.536 -0.114 RESID 59 (A): CB 20.796 20.796 19.291 1.505 RESID 59 (A): H 8.329 8.329 8.106 0.223 RESID 60 (G): N 112.527 112.527 109.776 2.751 RESID 60 (G): C 174.938 174.938 174.601 0.337 RESID 60 (G): CA 46.057 46.057 46.353 -0.296 RESID 60 (G): H 9.397 9.397 8.829 0.568 RESID 61 (Q): N 120.877 120.877 118.031 2.846 RESID 61 (Q): HA 4.422 4.422 4.617 -0.195 RESID 61 (Q): C 176.298 176.298 174.749 1.549 RESID 61 (Q): CA 56.355 56.355 54.402 1.953 RESID 61 (Q): CB 29.438 29.438 29.792 -0.354 RESID 61 (Q): H 8.237 8.237 7.648 0.589 RESID 62 (E): N 123.751 123.751 118.603 5.148 RESID 62 (E): HA 4.208 4.208 4.044 0.164 RESID 62 (E): C 177.032 177.032 174.651 2.381 RESID 62 (E): CA 57.801 57.801 56.733 1.068 RESID 62 (E): CB 29.834 29.834 29.841 -0.007 RESID 62 (E): H 8.738 8.738 8.603 0.135 RESID 63 (E): N 121.861 121.861 123.434 -1.573 RESID 63 (E): HA 4.228 4.228 4.153 0.075 RESID 63 (E): C 176.145 176.145 175.339 0.806 RESID 63 (E): CA 57.026 57.026 57.364 -0.338 RESID 63 (E): CB 30.231 30.231 29.450 0.781 RESID 63 (E): H 8.607 8.607 8.419 0.188 RESID 64 (Y): N 121.801 121.801 124.761 -2.960 RESID 64 (Y): HA 4.587 4.587 4.704 -0.117 RESID 64 (Y): C 175.965 175.965 174.593 1.372 RESID 64 (Y): CA 58.160 58.160 57.450 0.710 RESID 64 (Y): CB 38.288 38.288 40.538 -2.250 RESID 64 (Y): H 8.225 8.225 8.403 -0.178 RESID 65 (S): N 120.137 120.137 121.272 -1.135 RESID 65 (S): HA 4.269 4.269 4.523 -0.254 RESID 65 (S): C 174.912 174.912 175.493 -0.581 RESID 65 (S): CA 58.755 58.755 58.508 0.247 RESID 65 (S): CB 63.755 63.755 64.845 -1.090 RESID 65 (S): H 7.884 7.884 8.478 -0.594 RESID 66 (A): N 127.848 127.848 125.926 1.922 RESID 66 (A): HA 4.193 4.193 4.076 0.117 RESID 66 (A): C 179.820 179.820 179.598 0.222 RESID 66 (A): CA 54.595 54.595 55.202 -0.607 RESID 66 (A): CB 18.264 18.264 18.074 0.190 RESID 66 (A): H 8.706 8.706 8.335 0.371 RESID 67 (M): N 118.448 118.448 113.519 4.929 RESID 67 (M): HA 4.271 4.271 4.244 0.027 RESID 67 (M): C 177.098 177.098 177.449 -0.351 RESID 67 (M): CA 56.915 56.915 57.766 -0.851 RESID 67 (M): CB 32.031 32.031 31.756 0.275 RESID 67 (M): H 8.007 8.007 7.983 0.024 RESID 68 (R): N 121.351 121.351 120.475 0.876 RESID 68 (R): HA 3.793 3.793 4.264 -0.471 RESID 68 (R): C 177.730 177.730 178.602 -0.872 RESID 68 (R): CA 59.093 59.093 59.544 -0.451 RESID 68 (R): CB 30.118 30.118 29.730 0.388 RESID 68 (R): H 7.761 7.761 8.331 -0.570 RESID 69 (D): N 119.938 119.938 118.326 1.612 RESID 69 (D): HA 4.286 4.286 4.646 -0.360 RESID 69 (D): C 177.998 177.998 177.773 0.225 RESID 69 (D): CA 57.555 57.555 57.225 0.330 RESID 69 (D): CB 40.401 40.401 40.754 -0.353 RESID 69 (D): H 8.077 8.077 7.861 0.216 RESID 70 (Q): N 119.151 119.151 119.902 -0.751 RESID 70 (Q): HA 4.050 4.050 4.011 0.039 RESID 70 (Q): C 178.837 178.837 178.373 0.464 RESID 70 (Q): CA 58.920 58.920 58.482 0.438 RESID 70 (Q): CB 28.063 28.063 27.879 0.184 RESID 70 (Q): H 7.789 7.789 7.587 0.202 RESID 71 (Y): N 119.847 119.847 119.792 0.055 RESID 71 (Y): HA 4.548 4.548 4.359 0.189 RESID 71 (Y): C 178.680 178.680 178.327 0.353 RESID 71 (Y): CA 58.785 58.785 59.735 -0.950 RESID 71 (Y): CB 36.986 36.986 38.190 -1.204 RESID 71 (Y): H 8.131 8.131 7.499 0.632 RESID 72 (M): N 119.987 119.987 118.215 1.772 RESID 72 (M): HA 4.402 4.402 4.319 0.083 RESID 72 (M): C 177.008 177.008 178.967 -1.959 RESID 72 (M): CA 59.028 59.028 59.770 -0.742 RESID 72 (M): CB 32.709 32.709 32.437 0.272 RESID 72 (M): H 8.380 8.380 7.738 0.642 RESID 73 (R): N 117.792 117.792 116.522 1.270 RESID 73 (R): HA 3.914 3.914 4.149 -0.235 RESID 73 (R): C 178.169 178.169 177.652 0.517 RESID 73 (R): CA 59.493 59.493 58.934 0.560 RESID 73 (R): CB 30.100 30.100 30.210 -0.110 RESID 73 (R): H 7.992 7.992 7.770 0.222 RESID 74 (T): N 110.012 110.012 106.664 3.348 RESID 74 (T): HA 4.242 4.242 4.410 -0.168 RESID 74 (T): C 175.640 175.640 174.611 1.029 RESID 74 (T): CA 62.863 62.863 61.935 0.927 RESID 74 (T): CB 69.808 69.808 69.653 0.155 RESID 74 (T): H 7.718 7.718 7.257 0.461 RESID 75 (G): N 109.297 109.297 109.677 -0.380 RESID 75 (G): C 172.419 172.419 173.617 -1.198 RESID 75 (G): CA 46.504 46.504 44.088 2.416 RESID 75 (G): H 7.852 7.852 7.744 0.108 RESID 76 (E): N 122.399 122.399 122.929 -0.530 RESID 76 (E): HA 4.523 4.523 4.117 0.406 RESID 76 (E): C 176.409 176.409 176.298 0.111 RESID 76 (E): CA 56.469 56.469 58.747 -2.278 RESID 76 (E): CB 32.049 32.049 30.313 1.736 RESID 76 (E): H 8.879 8.879 8.139 0.740 RESID 77 (G): N 102.282 102.282 103.948 -1.666 RESID 77 (G): C 170.803 170.803 171.827 -1.024 RESID 77 (G): CA 45.453 45.453 44.657 0.796 RESID 77 (G): H 7.192 7.192 7.190 0.002 RESID 78 (F): N 122.648 122.648 116.163 6.485 RESID 78 (F): HA 5.448 5.448 5.230 0.218 RESID 78 (F): C 173.734 173.734 173.845 -0.111 RESID 78 (F): CA 57.065 57.065 57.445 -0.380 RESID 78 (F): CB 42.997 42.997 44.173 -1.177 RESID 78 (F): H 8.224 8.224 8.161 0.063 RESID 79 (L): N 127.298 127.298 122.666 4.632 RESID 79 (L): HA 4.690 4.690 5.217 -0.527 RESID 79 (L): C 174.690 174.690 175.238 -0.548 RESID 79 (L): CA 53.981 53.981 54.077 -0.096 RESID 79 (L): CB 43.058 43.058 46.097 -3.039 RESID 79 (L): H 9.189 9.189 8.811 0.378 RESID 80 (C): N 125.581 125.581 126.156 -0.575 RESID 80 (C): HA 4.689 4.689 4.787 -0.098 RESID 80 (C): C 172.664 172.664 174.062 -1.398 RESID 80 (C): CA 57.767 57.767 57.394 0.373 RESID 80 (C): CB 27.397 27.397 26.864 0.533 RESID 80 (C): H 8.720 8.720 9.365 -0.645 RESID 81 (V): N 127.252 127.252 127.433 -0.181 RESID 81 (V): HA 4.983 4.983 4.232 0.751 RESID 81 (V): C 175.119 175.119 174.240 0.879 RESID 81 (V): CA 61.275 61.275 61.943 -0.668 RESID 81 (V): CB 33.407 33.407 31.426 1.981 RESID 81 (V): H 9.028 9.028 8.904 0.124 RESID 82 (F): N 125.157 125.157 125.977 -0.820 RESID 82 (F): HA 4.992 4.992 5.111 -0.119 RESID 82 (F): C 171.162 171.162 173.090 -1.928 RESID 82 (F): CA 55.349 55.349 55.391 -0.042 RESID 82 (F): CB 40.430 40.430 42.849 -2.419 RESID 82 (F): H 9.306 9.306 7.987 1.319 RESID 83 (A): N 122.321 122.321 126.303 -3.982 RESID 83 (A): HA 5.082 5.082 4.465 0.617 RESID 83 (A): C 179.267 179.267 178.033 1.234 RESID 83 (A): CA 49.635 49.635 50.362 -0.727 RESID 83 (A): CB 21.739 21.739 19.426 2.313 RESID 83 (A): H 8.692 8.692 8.458 0.234 RESID 84 (I): N 114.459 114.459 118.690 -4.231 RESID 84 (I): HA 4.054 4.054 3.753 0.301 RESID 84 (I): C 174.164 174.164 176.594 -2.430 RESID 84 (I): CA 63.169 63.169 64.008 -0.839 RESID 84 (I): CB 38.174 38.174 37.432 0.742 RESID 84 (I): H 8.461 8.461 7.384 1.077 RESID 85 (N): N 118.240 118.240 116.301 1.939 RESID 85 (N): HA 5.049 5.049 4.747 0.302 RESID 85 (N): C 174.583 174.583 175.058 -0.475 RESID 85 (N): CA 52.161 52.161 55.045 -2.884 RESID 85 (N): CB 38.132 38.132 38.722 -0.590 RESID 85 (N): H 7.906 7.906 8.543 -0.637 RESID 86 (N): N 120.345 120.345 118.204 2.141 RESID 86 (N): HA 5.080 5.080 5.035 0.045 RESID 86 (N): C 175.090 175.090 175.774 -0.684 RESID 86 (N): CA 52.041 52.041 52.309 -0.268 RESID 86 (N): CB 39.203 39.203 39.336 -0.133 RESID 86 (N): H 7.931 7.931 7.460 0.471 RESID 87 (T): N 125.665 125.665 120.638 5.027 RESID 87 (T): HA 3.772 3.772 4.012 -0.240 RESID 87 (T): C 176.012 176.012 176.348 -0.336 RESID 87 (T): CA 66.753 66.753 67.266 -0.513 RESID 87 (T): CB 68.400 68.400 69.114 -0.714 RESID 87 (T): H 9.272 9.272 8.454 0.818 RESID 88 (K): N 125.404 125.404 121.142 4.262 RESID 88 (K): HA 4.186 4.186 4.080 0.106 RESID 88 (K): C 178.027 178.027 179.349 -1.322 RESID 88 (K): CA 59.359 59.359 59.824 -0.465 RESID 88 (K): CB 31.292 31.292 31.906 -0.614 RESID 88 (K): H 8.456 8.456 8.379 0.077 RESID 89 (S): N 115.491 115.491 116.235 -0.744 RESID 89 (S): HA 4.188 4.188 4.292 -0.103 RESID 89 (S): C 175.751 175.751 176.198 -0.447 RESID 89 (S): CA 61.751 61.751 61.608 0.143 RESID 89 (S): CB 63.530 63.530 62.726 0.804 RESID 89 (S): H 7.970 7.970 7.912 0.058 RESID 90 (F): N 125.899 125.899 121.767 4.132 RESID 90 (F): HA 4.037 4.037 3.818 0.219 RESID 90 (F): C 177.267 177.267 176.784 0.483 RESID 90 (F): CA 59.688 59.688 59.594 0.094 RESID 90 (F): CB 40.175 40.175 38.611 1.564 RESID 90 (F): H 7.419 7.419 7.672 -0.253 RESID 91 (E): N 122.834 122.834 117.266 5.568 RESID 91 (E): HA 3.787 3.787 3.755 0.032 RESID 91 (E): C 179.628 179.628 178.017 1.611 RESID 91 (E): CA 59.004 59.004 59.078 -0.074 RESID 91 (E): CB 29.261 29.261 29.448 -0.187 RESID 91 (E): H 8.449 8.449 8.163 0.286 RESID 92 (D): N 118.617 118.617 120.543 -1.926 RESID 92 (D): HA 4.553 4.553 4.420 0.133 RESID 92 (D): C 177.582 177.582 178.458 -0.876 RESID 92 (D): CA 56.171 56.171 57.135 -0.964 RESID 92 (D): CB 41.184 41.184 40.490 0.694 RESID 92 (D): H 8.492 8.492 7.446 1.046 RESID 93 (I): N 121.939 121.939 117.644 4.295 RESID 93 (I): HA 3.954 3.954 4.092 -0.138 RESID 93 (I): C 177.442 177.442 177.609 -0.167 RESID 93 (I): CA 62.370 62.370 63.185 -0.816 RESID 93 (I): CB 34.570 34.570 36.714 -2.144 RESID 93 (I): H 7.583 7.583 7.670 -0.087 RESID 94 (H): N 118.387 118.387 119.524 -1.137 RESID 94 (H): HA 4.273 4.273 4.466 -0.193 RESID 94 (H): C 177.345 177.345 177.101 0.244 RESID 94 (H): CA 60.090 60.090 59.276 0.814 RESID 94 (H): CB 30.512 30.512 30.229 0.283 RESID 94 (H): H 7.799 7.799 7.367 0.432 RESID 95 (Q): N 117.673 117.673 117.794 -0.121 RESID 95 (Q): HA 3.941 3.941 3.809 0.132 RESID 95 (Q): C 179.155 179.155 178.152 1.003 RESID 95 (Q): CA 58.371 58.371 58.069 0.302 RESID 95 (Q): CB 27.807 27.807 27.546 0.261 RESID 95 (Q): H 7.468 7.468 7.576 -0.108 RESID 96 (Y): N 120.407 120.407 120.043 0.364 RESID 96 (Y): HA 4.064 4.064 4.114 -0.050 RESID 96 (Y): C 177.660 177.660 177.908 -0.248 RESID 96 (Y): CA 62.847 62.847 61.123 1.724 RESID 96 (Y): CB 37.795 37.795 38.122 -0.327 RESID 96 (Y): H 7.600 7.600 8.546 -0.946 RESID 97 (R): N 119.974 119.974 119.351 0.623 RESID 97 (R): HA 3.616 3.616 3.851 -0.235 RESID 97 (R): C 177.618 177.618 177.758 -0.140 RESID 97 (R): CA 59.938 59.938 60.034 -0.096 RESID 97 (R): CB 28.599 28.599 29.736 -1.137 RESID 97 (R): H 8.395 8.395 7.670 0.725 RESID 98 (E): N 118.351 118.351 117.197 1.154 RESID 98 (E): HA 3.781 3.781 3.886 -0.105 RESID 98 (E): C 178.982 178.982 178.868 0.114 RESID 98 (E): CA 58.900 58.900 59.453 -0.553 RESID 98 (E): CB 29.435 29.435 28.702 0.733 RESID 98 (E): H 7.970 7.970 8.512 -0.542 RESID 99 (Q): N 121.350 121.350 118.736 2.614 RESID 99 (Q): HA 3.946 3.946 4.114 -0.168 RESID 99 (Q): C 177.701 177.701 178.318 -0.617 RESID 99 (Q): CA 59.037 59.037 58.565 0.472 RESID 99 (Q): CB 27.938 27.938 29.027 -1.089 RESID 99 (Q): H 7.907 7.907 7.384 0.523 RESID 100 (I): N 121.310 121.310 121.476 -0.166 RESID 100 (I): HA 3.177 3.177 3.418 -0.241 RESID 100 (I): C 177.199 177.199 178.094 -0.895 RESID 100 (I): CA 65.682 65.682 65.201 0.481 RESID 100 (I): CB 37.874 37.874 37.478 0.396 RESID 100 (I): H 7.920 7.920 7.357 0.563 RESID 101 (K): N 118.584 118.584 118.960 -0.376 RESID 101 (K): HA 3.951 3.951 4.114 -0.163 RESID 101 (K): C 179.476 179.476 179.297 0.179 RESID 101 (K): CA 59.571 59.571 59.438 0.133 RESID 101 (K): CB 32.227 32.227 31.938 0.289 RESID 101 (K): H 7.782 7.782 8.115 -0.333 RESID 102 (R): N 119.152 119.152 119.015 0.137 RESID 102 (R): HA 4.082 4.082 3.978 0.104 RESID 102 (R): C 179.582 179.582 178.238 1.344 RESID 102 (R): CA 58.946 58.946 59.178 -0.233 RESID 102 (R): CB 30.097 30.097 30.166 -0.069 RESID 102 (R): H 7.777 7.777 7.262 0.515 RESID 103 (V): N 119.544 119.544 119.298 0.246 RESID 103 (V): HA 3.837 3.837 3.748 0.089 RESID 103 (V): C 177.919 177.919 178.016 -0.097 RESID 103 (V): CA 65.393 65.393 65.559 -0.166 RESID 103 (V): CB 31.599 31.599 31.625 -0.026 RESID 103 (V): H 8.282 8.282 7.606 0.676 RESID 104 (K): N 117.592 117.592 117.869 -0.277 RESID 104 (K): HA 4.269 4.269 4.180 0.089 RESID 104 (K): C 175.878 175.878 176.480 -0.602 RESID 104 (K): CA 54.797 54.797 56.408 -1.611 RESID 104 (K): CB 30.687 30.687 32.333 -1.646 RESID 104 (K): H 8.117 8.117 8.105 0.012 RESID 105 (D): N 122.118 122.118 117.607 4.511 RESID 105 (D): HA 4.306 4.306 4.349 -0.043 RESID 105 (D): C 174.496 174.496 175.044 -0.548 RESID 105 (D): CA 54.442 54.442 55.144 -0.702 RESID 105 (D): CB 39.792 39.792 39.681 0.111 RESID 105 (D): H 7.958 7.958 7.953 0.005 RESID 106 (S): N 110.372 110.372 112.017 -1.645 RESID 106 (S): HA 4.565 4.565 4.567 -0.002 RESID 106 (S): C 172.985 172.985 173.030 -0.045 RESID 106 (S): CA 56.779 56.779 57.772 -0.993 RESID 106 (S): CB 65.259 65.259 64.767 0.492 RESID 106 (S): H 7.539 7.539 7.555 -0.016 RESID 107 (D): N 123.301 123.301 123.225 0.076 RESID 107 (D): HA 4.665 4.665 4.466 0.199 RESID 107 (D): C 176.066 176.066 175.647 0.419 RESID 107 (D): CA 54.267 54.267 55.221 -0.954 RESID 107 (D): CB 41.837 41.837 41.278 0.559 RESID 107 (D): H 8.385 8.385 8.763 -0.378 RESID 108 (D): N 122.347 122.347 122.137 0.210 RESID 108 (D): HA 4.882 4.882 4.677 0.205 RESID 108 (D): C 174.386 174.386 175.245 -0.859 RESID 108 (D): CA 53.143 53.143 55.292 -2.149 RESID 108 (D): CB 41.323 41.323 40.501 0.822 RESID 108 (D): H 8.404 8.404 8.277 0.127 RESID 109 (V): N 123.609 123.609 124.092 -0.483 RESID 109 (V): HA 4.337 4.337 4.484 -0.147 RESID 109 (V): CA 58.984 58.984 58.766 0.218 RESID 109 (V): CB 34.932 34.932 35.574 -0.642 RESID 109 (V): H 7.649 7.649 7.721 -0.072 RESID 110 (P): HA 4.430 4.430 4.650 -0.220 RESID 110 (P): C 175.942 175.942 175.649 0.293 RESID 110 (P): CA 63.872 63.872 63.015 0.857 RESID 110 (P): CB 32.120 32.120 30.774 1.346 RESID 111 (M): N 124.020 124.020 119.932 4.088 RESID 111 (M): HA 5.777 5.777 5.544 0.233 RESID 111 (M): C 173.737 173.737 173.823 -0.086 RESID 111 (M): CA 55.094 55.094 53.995 1.099 RESID 111 (M): CB 37.889 37.889 36.869 1.020 RESID 111 (M): H 8.274 8.274 7.889 0.385 RESID 112 (V): N 118.747 118.747 116.028 2.719 RESID 112 (V): HA 4.341 4.341 4.526 -0.185 RESID 112 (V): C 173.171 173.171 173.705 -0.534 RESID 112 (V): CA 60.943 60.943 60.647 0.296 RESID 112 (V): CB 37.030 37.030 36.412 0.618 RESID 112 (V): H 8.119 8.119 8.791 -0.672 RESID 113 (L): N 129.931 129.931 127.483 2.448 RESID 113 (L): HA 5.157 5.157 5.141 0.016 RESID 113 (L): C 173.496 173.496 175.051 -1.555 RESID 113 (L): CA 53.828 53.828 53.281 0.547 RESID 113 (L): CB 43.876 43.876 43.813 0.063 RESID 113 (L): H 8.918 8.918 8.287 0.631 RESID 114 (V): N 129.371 129.371 127.055 2.316 RESID 114 (V): HA 5.117 5.117 4.642 0.475 RESID 114 (V): C 173.667 173.667 175.988 -2.321 RESID 114 (V): CA 60.124 60.124 60.746 -0.622 RESID 114 (V): CB 35.225 35.225 33.745 1.480 RESID 114 (V): H 9.173 9.173 8.961 0.212 RESID 115 (G): N 115.789 115.789 109.887 5.902 RESID 115 (G): C 171.603 171.603 173.913 -2.310 RESID 115 (G): CA 45.256 45.256 43.272 1.984 RESID 115 (G): H 8.046 8.046 8.363 -0.317 RESID 116 (N): N 122.349 122.349 122.471 -0.122 RESID 116 (N): HA 5.620 5.620 4.593 1.027 RESID 116 (N): C 174.732 174.732 175.064 -0.332 RESID 116 (N): CA 51.492 51.492 54.074 -2.582 RESID 116 (N): CB 41.323 41.323 39.758 1.565 RESID 116 (N): H 8.756 8.756 7.533 1.223 RESID 117 (K): N 113.297 113.297 118.833 -5.536 RESID 117 (K): HA 4.280 4.280 3.966 0.314 RESID 117 (K): C 177.324 177.324 175.860 1.464 RESID 117 (K): CA 57.273 57.273 57.368 -0.096 RESID 117 (K): CB 29.775 29.775 30.300 -0.525 RESID 117 (K): H 7.342 7.342 8.812 -1.470 RESID 118 (C): N 115.340 115.340 119.119 -3.779 RESID 118 (C): HA 4.292 4.292 4.422 -0.130 RESID 118 (C): C 173.325 173.325 174.811 -1.486 RESID 118 (C): CA 60.698 60.698 58.522 2.176 RESID 118 (C): CB 26.387 26.387 27.843 -1.456 RESID 118 (C): H 8.763 8.763 8.888 -0.125 RESID 119 (D): N 118.603 118.603 119.901 -1.298 RESID 119 (D): HA 4.476 4.476 4.497 -0.021 RESID 119 (D): C 175.464 175.464 175.868 -0.404 RESID 119 (D): CA 53.951 53.951 54.936 -0.985 RESID 119 (D): CB 41.323 41.323 40.190 1.133 RESID 119 (D): H 8.613 8.613 8.511 0.102 RESID 120 (L): N 122.098 122.098 120.807 1.291 RESID 120 (L): HA 4.241 4.241 4.177 0.064 RESID 120 (L): C 176.420 176.420 176.826 -0.406 RESID 120 (L): CA 54.723 54.723 55.039 -0.316 RESID 120 (L): CB 41.837 41.837 42.630 -0.793 RESID 120 (L): H 7.802 7.802 7.567 0.235 RESID 121 (A): N 123.959 123.959 124.710 -0.751 RESID 121 (A): HA 4.214 4.214 4.372 -0.158 RESID 121 (A): C 178.717 178.717 176.481 2.236 RESID 121 (A): CA 53.179 53.179 52.051 1.128 RESID 121 (A): CB 18.871 18.871 18.811 0.061 RESID 121 (A): H 8.160 8.160 8.378 -0.218 RESID 122 (A): N 123.078 123.078 122.216 0.862 RESID 122 (A): HA 4.524 4.524 4.517 0.007 RESID 122 (A): C 175.272 175.272 175.995 -0.723 RESID 122 (A): CA 51.259 51.259 51.806 -0.547 RESID 122 (A): CB 17.623 17.623 19.338 -1.715 RESID 122 (A): H 7.698 7.698 7.800 -0.102 RESID 123 (R): N 121.454 121.454 120.282 1.172 RESID 123 (R): HA 4.093 4.093 4.409 -0.316 RESID 123 (R): C 176.271 176.271 176.074 0.197 RESID 123 (R): CA 55.596 55.596 55.373 0.223 RESID 123 (R): CB 32.696 32.696 30.985 1.711 RESID 123 (R): H 7.992 7.992 7.921 0.071 RESID 124 (T): N 115.617 115.617 113.379 2.238 RESID 124 (T): HA 4.564 4.564 4.433 0.131 RESID 124 (T): C 174.119 174.119 175.008 -0.889 RESID 124 (T): CA 61.746 61.746 62.562 -0.816 RESID 124 (T): CB 69.094 69.094 70.045 -0.951 RESID 124 (T): H 9.145 9.145 8.845 0.300 RESID 125 (V): N 125.688 125.688 124.599 1.089 RESID 125 (V): HA 4.015 4.015 4.146 -0.131 RESID 125 (V): C 175.658 175.658 174.582 1.076 RESID 125 (V): CA 61.373 61.373 61.482 -0.109 RESID 125 (V): CB 33.147 33.147 32.485 0.662 RESID 125 (V): H 7.618 7.618 8.016 -0.398 RESID 126 (E): N 128.319 128.319 127.029 1.290 RESID 126 (E): HA 4.228 4.228 4.329 -0.101 RESID 126 (E): C 177.986 177.986 177.466 0.520 RESID 126 (E): CA 56.323 56.323 55.925 0.398 RESID 126 (E): CB 30.158 30.158 30.796 -0.638 RESID 126 (E): H 8.727 8.727 8.402 0.325 RESID 127 (S): N 122.970 122.970 116.781 6.189 RESID 127 (S): HA 4.074 4.074 4.214 -0.140 RESID 127 (S): C 176.633 176.633 176.201 0.432 RESID 127 (S): CA 62.598 62.598 61.070 1.528 RESID 127 (S): CB 62.511 62.511 63.074 -0.562 RESID 127 (S): H 9.421 9.421 8.966 0.455 RESID 128 (R): N 119.141 119.141 121.743 -2.602 RESID 128 (R): HA 4.028 4.028 4.060 -0.032 RESID 128 (R): C 177.739 177.739 178.243 -0.504 RESID 128 (R): CA 58.785 58.785 58.677 0.108 RESID 128 (R): CB 29.752 29.752 29.396 0.356 RESID 128 (R): H 8.675 8.675 8.468 0.207 RESID 129 (Q): N 118.050 118.050 117.958 0.092 RESID 129 (Q): HA 4.091 4.091 4.068 0.023 RESID 129 (Q): C 179.009 179.009 178.040 0.969 RESID 129 (Q): CA 58.389 58.389 58.416 -0.027 RESID 129 (Q): CB 28.916 28.916 28.656 0.260 RESID 129 (Q): H 6.796 6.796 7.655 -0.859 RESID 130 (A): N 124.769 124.769 121.495 3.274 RESID 130 (A): HA 3.933 3.933 3.122 0.811 RESID 130 (A): C 178.155 178.155 179.473 -1.318 RESID 130 (A): CA 54.760 54.760 54.204 0.556 RESID 130 (A): CB 18.546 18.546 17.583 0.963 RESID 130 (A): H 7.017 7.017 7.618 -0.601 RESID 131 (Q): N 119.215 119.215 117.283 1.932 RESID 131 (Q): HA 3.720 3.720 3.885 -0.165 RESID 131 (Q): C 179.387 179.387 177.726 1.661 RESID 131 (Q): CA 58.815 58.815 59.285 -0.470 RESID 131 (Q): CB 28.503 28.503 28.619 -0.116 RESID 131 (Q): H 8.602 8.602 8.215 0.387 RESID 132 (D): N 121.298 121.298 121.115 0.183 RESID 132 (D): HA 4.371 4.371 4.369 0.002 RESID 132 (D): C 178.855 178.855 178.535 0.320 RESID 132 (D): CA 57.425 57.425 57.335 0.090 RESID 132 (D): CB 40.860 40.860 40.737 0.123 RESID 132 (D): H 8.203 8.203 7.587 0.616 RESID 133 (L): N 124.786 124.786 120.810 3.976 RESID 133 (L): HA 3.888 3.888 4.023 -0.135 RESID 133 (L): C 178.953 178.953 177.975 0.978 RESID 133 (L): CA 57.827 57.827 57.620 0.207 RESID 133 (L): CB 41.837 41.837 41.639 0.198 RESID 133 (L): H 7.485 7.485 7.350 0.135 RESID 134 (A): N 123.038 123.038 121.637 1.401 RESID 134 (A): HA 3.783 3.783 3.835 -0.052 RESID 134 (A): C 179.902 179.902 179.245 0.657 RESID 134 (A): CA 55.832 55.832 55.408 0.424 RESID 134 (A): CB 18.120 18.120 18.283 -0.163 RESID 134 (A): H 8.426 8.426 7.506 0.920 RESID 135 (R): N 119.537 119.537 118.171 1.366 RESID 135 (R): HA 4.194 4.194 3.985 0.209 RESID 135 (R): C 180.037 180.037 178.771 1.266 RESID 135 (R): CA 59.331 59.331 59.625 -0.294 RESID 135 (R): CB 29.864 29.864 30.141 -0.277 RESID 135 (R): H 8.459 8.459 8.638 -0.179 RESID 136 (S): N 118.958 118.958 113.185 5.773 RESID 136 (S): HA 4.277 4.277 4.322 -0.045 RESID 136 (S): C 176.127 176.127 176.342 -0.215 RESID 136 (S): CA 61.509 61.509 60.935 0.574 RESID 136 (S): CB 62.529 62.529 63.344 -0.815 RESID 136 (S): H 7.944 7.944 7.536 0.408 RESID 137 (Y): N 121.309 121.309 118.956 2.353 RESID 137 (Y): HA 4.907 4.907 4.446 0.461 RESID 137 (Y): C 176.279 176.279 177.142 -0.863 RESID 137 (Y): CA 54.737 54.737 57.624 -2.887 RESID 137 (Y): CB 38.830 38.830 39.276 -0.446 RESID 137 (Y): H 7.623 7.623 7.812 -0.189 RESID 138 (G): N 112.193 112.193 107.319 4.874 RESID 138 (G): C 175.077 175.077 174.461 0.616 RESID 138 (G): CA 46.439 46.439 45.586 0.853 RESID 138 (G): H 8.328 8.328 8.311 0.017 RESID 139 (I): N 114.227 114.227 116.810 -2.583 RESID 139 (I): HA 5.241 5.241 4.837 0.404 RESID 139 (I): CA 58.420 58.420 58.082 0.338 RESID 139 (I): CB 38.543 38.543 39.125 -0.582 RESID 139 (I): H 8.059 8.059 7.526 0.533 RESID 140 (P): HA 4.627 4.627 4.499 0.128 RESID 140 (P): C 174.570 174.570 175.281 -0.711 RESID 140 (P): CA 62.362 62.362 62.414 -0.052 RESID 140 (P): CB 33.057 33.057 32.578 0.479 RESID 141 (Y): N 121.135 121.135 121.881 -0.746 RESID 141 (Y): HA 5.997 5.997 5.368 0.629 RESID 141 (Y): C 174.492 174.492 174.076 0.416 RESID 141 (Y): CA 54.912 54.912 55.788 -0.876 RESID 141 (Y): CB 40.972 40.972 40.554 0.418 RESID 141 (Y): H 8.252 8.252 8.464 -0.212 RESID 142 (I): N 131.362 131.362 127.016 4.346 RESID 142 (I): HA 3.948 3.948 4.292 -0.344 RESID 142 (I): C 172.977 172.977 174.385 -1.408 RESID 142 (I): CA 59.383 59.383 59.111 0.272 RESID 142 (I): CB 42.260 42.260 42.470 -0.210 RESID 142 (I): H 8.495 8.495 9.109 -0.614 RESID 143 (E): N 125.874 125.874 120.550 5.324 RESID 143 (E): HA 4.788 4.788 4.669 0.119 RESID 143 (E): C 176.128 176.128 175.186 0.942 RESID 143 (E): CA 55.647 55.647 55.051 0.596 RESID 143 (E): CB 29.727 29.727 32.316 -2.589 RESID 143 (E): H 7.827 7.827 8.402 -0.575 RESID 144 (T): N 113.629 113.629 113.123 0.506 RESID 144 (T): HA 5.081 5.081 5.429 -0.348 RESID 144 (T): C 176.136 176.136 173.199 2.937 RESID 144 (T): CA 59.464 59.464 59.503 -0.039 RESID 144 (T): CB 73.639 73.639 71.726 1.913 RESID 144 (T): H 8.800 8.800 8.451 0.349 RESID 145 (S): N 113.706 113.706 116.381 -2.675 RESID 145 (S): HA 4.883 4.883 4.844 0.039 RESID 145 (S): C 175.707 175.707 173.748 1.959 RESID 145 (S): CA 57.438 57.438 56.694 0.744 RESID 145 (S): CB 64.470 64.470 65.715 -1.245 RESID 145 (S): H 8.807 8.807 8.157 0.650 RESID 146 (A): N 133.500 133.500 127.918 5.582 RESID 146 (A): HA 3.890 3.890 4.196 -0.306 RESID 146 (A): C 175.632 175.632 177.967 -2.335 RESID 146 (A): CA 54.416 54.416 54.231 0.185 RESID 146 (A): CB 18.605 18.605 18.901 -0.296 RESID 146 (A): H 9.134 9.134 8.798 0.336 RESID 147 (K): N 117.223 117.223 116.921 0.302 RESID 147 (K): HA 2.616 2.616 4.538 -1.922 RESID 147 (K): C 177.045 177.045 177.568 -0.523 RESID 147 (K): CA 58.119 58.119 59.043 -0.924 RESID 147 (K): CB 33.956 33.956 32.730 1.226 RESID 147 (K): H 7.042 7.042 8.654 -1.612 RESID 148 (T): N 107.404 107.404 109.183 -1.779 RESID 148 (T): HA 4.157 4.157 4.415 -0.258 RESID 148 (T): C 175.979 175.979 174.512 1.467 RESID 148 (T): CA 61.489 61.489 61.180 0.309 RESID 148 (T): CB 69.911 69.911 70.044 -0.133 RESID 148 (T): H 7.721 7.721 7.877 -0.156 RESID 149 (R): N 119.268 119.268 121.155 -1.887 RESID 149 (R): HA 3.476 3.476 4.003 -0.527 RESID 149 (R): C 175.481 175.481 174.157 1.324 RESID 149 (R): CA 59.653 59.653 57.067 2.586 RESID 149 (R): CB 30.445 30.445 28.330 2.115 RESID 149 (R): H 7.814 7.814 8.111 -0.297 RESID 150 (Q): N 125.391 125.391 122.268 3.123 RESID 150 (Q): HA 4.065 4.065 4.494 -0.429 RESID 150 (Q): C 177.007 177.007 175.448 1.559 RESID 150 (Q): CA 57.433 57.433 55.143 2.290 RESID 150 (Q): CB 28.472 28.472 30.269 -1.797 RESID 150 (Q): H 7.833 7.833 7.841 -0.008 RESID 151 (G): N 116.380 116.380 114.135 2.245 RESID 151 (G): C 173.581 173.581 174.818 -1.237 RESID 151 (G): CA 46.945 46.945 46.200 0.744 RESID 151 (G): H 8.936 8.936 8.986 -0.050 RESID 152 (V): N 121.822 121.822 121.086 0.736 RESID 152 (V): HA 3.221 3.221 3.577 -0.356 RESID 152 (V): C 177.006 177.006 177.602 -0.596 RESID 152 (V): CA 68.314 68.314 66.151 2.163 RESID 152 (V): CB 31.473 31.473 31.166 0.307 RESID 152 (V): H 7.099 7.099 8.313 -1.214 RESID 153 (E): N 118.087 118.087 118.300 -0.213 RESID 153 (E): HA 3.305 3.305 4.025 -0.720 RESID 153 (E): C 177.163 177.163 178.329 -1.166 RESID 153 (E): CA 60.407 60.407 60.356 0.051 RESID 153 (E): CB 28.787 28.787 28.676 0.111 RESID 153 (E): H 8.271 8.271 8.692 -0.421 RESID 154 (D): N 117.624 117.624 119.996 -2.372 RESID 154 (D): HA 4.205 4.205 4.308 -0.103 RESID 154 (D): C 179.366 179.366 178.077 1.289 RESID 154 (D): CA 57.288 57.288 57.253 0.035 RESID 154 (D): CB 40.040 40.040 40.587 -0.547 RESID 154 (D): H 8.145 8.145 7.359 0.786 RESID 155 (A): N 125.270 125.270 121.978 3.292 RESID 155 (A): HA 3.749 3.749 3.948 -0.199 RESID 155 (A): C 177.684 177.684 179.833 -2.149 RESID 155 (A): CA 56.295 56.295 55.089 1.206 RESID 155 (A): CB 17.397 17.397 18.214 -0.817 RESID 155 (A): H 8.603 8.603 7.432 1.171 RESID 156 (F): N 113.772 113.772 117.742 -3.970 RESID 156 (F): HA 3.912 3.912 4.179 -0.267 RESID 156 (F): C 177.975 177.975 178.137 -0.162 RESID 156 (F): CA 62.851 62.851 62.243 0.608 RESID 156 (F): CB 39.472 39.472 38.635 0.837 RESID 156 (F): H 7.236 7.236 7.497 -0.261 RESID 157 (Y): N 120.499 120.499 118.355 2.144 RESID 157 (Y): HA 4.355 4.355 4.174 0.181 RESID 157 (Y): C 179.097 179.097 178.308 0.789 RESID 157 (Y): CA 58.309 58.309 60.390 -2.081 RESID 157 (Y): CB 35.012 35.012 37.512 -2.500 RESID 157 (Y): H 9.573 9.573 9.170 0.403 RESID 158 (T): N 118.206 118.206 116.417 1.789 RESID 158 (T): HA 3.903 3.903 3.983 -0.080 RESID 158 (T): C 175.656 175.656 176.521 -0.865 RESID 158 (T): CA 67.484 67.484 66.710 0.774 RESID 158 (T): CB 67.819 67.819 68.350 -0.531 RESID 158 (T): H 8.538 8.538 8.514 0.024 RESID 159 (L): N 122.864 122.864 122.310 0.554 RESID 159 (L): HA 3.871 3.871 4.046 -0.175 RESID 159 (L): C 177.513 177.513 178.094 -0.581 RESID 159 (L): CA 57.991 57.991 57.791 0.200 RESID 159 (L): CB 40.181 40.181 40.886 -0.705 RESID 159 (L): H 7.232 7.232 7.578 -0.346 RESID 160 (V): N 120.322 120.322 118.615 1.707 RESID 160 (V): HA 3.045 3.045 3.157 -0.112 RESID 160 (V): C 177.474 177.474 178.141 -0.667 RESID 160 (V): CA 67.389 67.389 66.914 0.475 RESID 160 (V): CB 30.944 30.944 31.035 -0.091 RESID 160 (V): H 7.517 7.517 7.419 0.098 RESID 161 (R): N 120.151 120.151 119.304 0.847 RESID 161 (R): HA 3.772 3.772 4.067 -0.295 RESID 161 (R): C 179.030 179.030 178.832 0.198 RESID 161 (R): CA 60.935 60.935 59.561 1.374 RESID 161 (R): CB 29.586 29.586 30.228 -0.642 RESID 161 (R): H 8.044 8.044 7.372 0.672 RESID 162 (E): N 119.201 119.201 120.273 -1.072 RESID 162 (E): HA 4.050 4.050 4.072 -0.022 RESID 162 (E): C 179.805 179.805 179.166 0.639 RESID 162 (E): CA 58.867 58.867 59.542 -0.675 RESID 162 (E): CB 30.330 30.330 29.536 0.794 RESID 162 (E): H 8.171 8.171 7.999 0.172 RESID 163 (I): N 123.244 123.244 119.622 3.622 RESID 163 (I): HA 3.583 3.583 3.725 -0.142 RESID 163 (I): C 178.906 178.906 178.729 0.177 RESID 163 (I): CA 66.023 66.023 65.523 0.500 RESID 163 (I): CB 38.204 38.204 37.816 0.388 RESID 163 (I): H 8.174 8.174 8.178 -0.004 RESID 164 (R): N 119.842 119.842 118.998 0.844 RESID 164 (R): HA 4.140 4.140 4.045 0.095 RESID 164 (R): C 177.532 177.532 178.572 -1.040 RESID 164 (R): CA 58.944 58.944 59.199 -0.255 RESID 164 (R): CB 31.206 31.206 29.948 1.258 RESID 164 (R): H 8.405 8.405 7.627 0.778 RESID 165 (Q): N 116.762 116.762 115.862 0.900 RESID 165 (Q): HA 4.343 4.343 4.137 0.206 RESID 165 (Q): C 175.218 175.218 176.582 -1.364 RESID 165 (Q): CA 56.100 56.100 57.925 -1.825 RESID 165 (Q): CB 29.236 29.236 29.368 -0.132 RESID 165 (Q): H 7.646 7.646 7.679 -0.033 N HA C CA CB H RESID 3 (E): 2.904 0.837 -0.133 -2.350 0.537 -0.169 RESID 4 (Y): -2.117 0.465 -0.550 -0.172 1.823 0.183 RESID 5 (K): -0.841 0.492 -0.397 -0.557 -0.004 0.370 RESID 6 (L): 0.912 0.656 0.208 -1.632 0.488 -0.006 RESID 7 (V): -2.696 0.404 -1.842 ----- 2.988 0.369 RESID 8 (V): 0.853 0.336 -0.136 -0.480 0.858 0.611 RESID 9 (V): 3.968 0.206 -0.783 -0.983 1.203 0.199 RESID 10 (G): 1.092 ----- -0.107 -1.215 ----- -0.078 RESID 11 (A): 0.846 0.033 -1.369 -0.180 -0.234 0.377 RESID 12 (G): 0.596 ----- 1.603 -0.361 ----- -0.251 RESID 13 (G): 7.391 ----- 0.162 2.643 ----- 0.942 RESID 14 (V): -1.073 -0.470 -1.204 2.130 -1.168 0.135 RESID 15 (G): -0.355 ----- -2.060 -0.475 ----- -0.091 RESID 16 (K): 6.015 -0.528 1.275 2.132 -2.282 0.808 RESID 17 (S): 5.237 0.039 -0.520 0.110 -0.992 1.312 RESID 18 (A): 1.351 0.097 2.465 -0.235 0.585 1.336 RESID 19 (L): 6.441 -0.162 -1.628 0.635 2.397 1.269 RESID 20 (T): 1.495 -0.667 -0.997 1.332 -0.771 0.112 RESID 21 (I): 0.721 -0.007 -2.570 -0.515 -0.070 0.714 RESID 22 (Q): 3.827 0.211 0.180 -0.039 1.242 -0.164 RESID 23 (L): 2.656 -0.419 1.384 2.222 -0.457 0.357 RESID 24 (I): -3.475 -0.243 -0.409 -0.799 -0.672 0.719 RESID 25 (Q): 0.149 0.353 0.454 -1.143 0.003 0.841 RESID 26 (N): 1.444 0.389 0.422 -0.034 0.619 -0.215 RESID 27 (H): -1.897 0.256 -0.490 -0.318 2.356 -0.996 RESID 28 (F): 1.758 0.564 -0.335 -3.180 0.668 0.207 RESID 29 (V): 6.109 -0.505 -0.504 1.168 -1.362 -0.085 RESID 30 (D): 3.389 -0.637 0.231 -0.525 -1.212 -0.947 RESID 31 (E): 2.053 -0.161 0.330 -0.306 2.292 -0.211 RESID 32 (Y): 2.461 -0.359 0.265 0.575 -0.924 0.310 RESID 33 (D): 3.751 0.270 ----- -0.346 -0.546 -0.268 RESID 34 (P): ----- -0.146 0.117 -1.290 -0.342 ----- RESID 35 (S): 6.811 -0.058 2.184 -0.142 0.737 0.704 RESID 36 (I): 3.006 -0.246 1.244 2.075 -1.450 -0.062 RESID 37 (E): 3.692 0.097 3.411 0.706 2.610 -0.294 RESID 38 (D): 4.609 0.588 0.433 -1.434 1.752 0.149 RESID 39 (S): 2.588 0.487 1.493 0.344 0.059 0.722 RESID 40 (Y): 3.192 -0.105 0.577 0.186 -0.106 0.239 RESID 41 (R): 1.238 0.449 1.275 -0.049 0.798 -0.335 RESID 42 (K): 0.945 -0.020 -1.224 0.938 1.922 0.689 RESID 43 (Q): 4.237 0.804 0.123 -0.404 0.544 0.237 RESID 44 (V): 0.684 0.127 -0.316 -0.119 0.529 0.544 RESID 45 (V): 1.953 0.167 0.321 -0.122 1.098 -0.331 RESID 46 (I): -0.145 -0.235 0.373 0.186 -0.342 0.347 RESID 47 (D): 5.328 -0.087 -0.240 0.368 -0.971 0.547 RESID 48 (G): -0.894 ----- -0.454 -0.179 ----- -0.274 RESID 49 (E): 3.598 0.085 0.073 -0.291 -0.296 0.088 RESID 50 (T): 3.829 0.329 -0.667 -1.005 -0.672 0.365 RESID 51 (C): 1.276 0.310 -1.919 -1.920 -0.122 0.880 RESID 52 (L): 0.635 0.264 -0.599 -0.971 0.941 -0.292 RESID 53 (L): -1.219 0.191 -1.213 -0.390 0.466 -0.180 RESID 54 (D): 1.802 0.581 -0.315 -2.088 1.610 0.420 RESID 55 (I): 0.108 0.427 -0.114 1.258 2.948 -0.060 RESID 56 (L): 0.948 0.143 -0.402 0.647 -0.129 0.131 RESID 57 (D): 0.599 -0.026 0.523 -0.025 -1.222 0.546 RESID 58 (T): -1.622 0.340 -1.409 0.414 1.538 -0.606 RESID 59 (A): 2.382 0.287 1.014 -0.114 1.505 0.223 RESID 60 (G): 2.751 ----- 0.337 -0.296 ----- 0.568 RESID 61 (Q): 2.846 -0.195 1.549 1.953 -0.354 0.589 RESID 62 (E): 5.148 0.164 2.381 1.068 -0.007 0.135 RESID 63 (E): -1.573 0.075 0.806 -0.338 0.781 0.188 RESID 64 (Y): -2.960 -0.117 1.372 0.710 -2.250 -0.178 RESID 65 (S): -1.135 -0.254 -0.581 0.247 -1.090 -0.594 RESID 66 (A): 1.922 0.117 0.222 -0.607 0.190 0.371 RESID 67 (M): 4.929 0.027 -0.351 -0.851 0.275 0.024 RESID 68 (R): 0.876 -0.471 -0.872 -0.451 0.388 -0.570 RESID 69 (D): 1.612 -0.360 0.225 0.330 -0.353 0.216 RESID 70 (Q): -0.751 0.039 0.464 0.438 0.184 0.202 RESID 71 (Y): 0.055 0.189 0.353 -0.950 -1.204 0.632 RESID 72 (M): 1.772 0.083 -1.959 -0.742 0.272 0.642 RESID 73 (R): 1.270 -0.235 0.517 0.560 -0.110 0.222 RESID 74 (T): 3.348 -0.168 1.029 0.927 0.155 0.461 RESID 75 (G): -0.380 ----- -1.198 2.416 ----- 0.108 RESID 76 (E): -0.530 0.406 0.111 -2.278 1.736 0.740 RESID 77 (G): -1.666 ----- -1.024 0.796 ----- 0.002 RESID 78 (F): 6.485 0.218 -0.111 -0.380 -1.177 0.063 RESID 79 (L): 4.632 -0.527 -0.548 -0.096 -3.039 0.378 RESID 80 (C): -0.575 -0.098 -1.398 0.373 0.533 -0.645 RESID 81 (V): -0.181 0.751 0.879 -0.668 1.981 0.124 RESID 82 (F): -0.820 -0.119 -1.928 -0.042 -2.419 1.319 RESID 83 (A): -3.982 0.617 1.234 -0.727 2.313 0.234 RESID 84 (I): -4.231 0.301 -2.430 -0.839 0.742 1.077 RESID 85 (N): 1.939 0.302 -0.475 -2.884 -0.590 -0.637 RESID 86 (N): 2.141 0.045 -0.684 -0.268 -0.133 0.471 RESID 87 (T): 5.027 -0.240 -0.336 -0.513 -0.714 0.818 RESID 88 (K): 4.262 0.106 -1.322 -0.465 -0.614 0.077 RESID 89 (S): -0.744 -0.103 -0.447 0.143 0.804 0.058 RESID 90 (F): 4.132 0.219 0.483 0.094 1.564 -0.253 RESID 91 (E): 5.568 0.032 1.611 -0.074 -0.187 0.286 RESID 92 (D): -1.926 0.133 -0.876 -0.964 0.694 1.046 RESID 93 (I): 4.295 -0.138 -0.167 -0.816 -2.144 -0.087 RESID 94 (H): -1.137 -0.193 0.244 0.814 0.283 0.432 RESID 95 (Q): -0.121 0.132 1.003 0.302 0.261 -0.108 RESID 96 (Y): 0.364 -0.050 -0.248 1.724 -0.327 -0.946 RESID 97 (R): 0.623 -0.235 -0.140 -0.096 -1.137 0.725 RESID 98 (E): 1.154 -0.105 0.114 -0.553 0.733 -0.542 RESID 99 (Q): 2.614 -0.168 -0.617 0.472 -1.089 0.523 RESID 100 (I): -0.166 -0.241 -0.895 0.481 0.396 0.563 RESID 101 (K): -0.376 -0.163 0.179 0.133 0.289 -0.333 RESID 102 (R): 0.137 0.104 1.344 -0.233 -0.069 0.515 RESID 103 (V): 0.246 0.089 -0.097 -0.166 -0.026 0.676 RESID 104 (K): -0.277 0.089 -0.602 -1.611 -1.646 0.012 RESID 105 (D): 4.511 -0.043 -0.548 -0.702 0.111 0.005 RESID 106 (S): -1.645 -0.002 -0.045 -0.993 0.492 -0.016 RESID 107 (D): 0.076 0.199 0.419 -0.954 0.559 -0.378 RESID 108 (D): 0.210 0.205 -0.859 -2.149 0.822 0.127 RESID 109 (V): -0.483 -0.147 ----- 0.218 -0.642 -0.072 RESID 110 (P): ----- -0.220 0.293 0.857 1.346 ----- RESID 111 (M): 4.088 0.233 -0.086 1.099 1.020 0.385 RESID 112 (V): 2.719 -0.185 -0.534 0.296 0.618 -0.672 RESID 113 (L): 2.448 0.016 -1.555 0.547 0.063 0.631 RESID 114 (V): 2.316 0.475 -2.321 -0.622 1.480 0.212 RESID 115 (G): 5.902 ----- -2.310 1.984 ----- -0.317 RESID 116 (N): -0.122 1.027 -0.332 -2.582 1.565 1.223 RESID 117 (K): -5.536 0.314 1.464 -0.096 -0.525 -1.470 RESID 118 (C): -3.779 -0.130 -1.486 2.176 -1.456 -0.125 RESID 119 (D): -1.298 -0.021 -0.404 -0.985 1.133 0.102 RESID 120 (L): 1.291 0.064 -0.406 -0.316 -0.793 0.235 RESID 121 (A): -0.751 -0.158 2.236 1.128 0.061 -0.218 RESID 122 (A): 0.862 0.007 -0.723 -0.547 -1.715 -0.102 RESID 123 (R): 1.172 -0.316 0.197 0.223 1.711 0.071 RESID 124 (T): 2.238 0.131 -0.889 -0.816 -0.951 0.300 RESID 125 (V): 1.089 -0.131 1.076 -0.109 0.662 -0.398 RESID 126 (E): 1.290 -0.101 0.520 0.398 -0.638 0.325 RESID 127 (S): 6.189 -0.140 0.432 1.528 -0.562 0.455 RESID 128 (R): -2.602 -0.032 -0.504 0.108 0.356 0.207 RESID 129 (Q): 0.092 0.023 0.969 -0.027 0.260 -0.859 RESID 130 (A): 3.274 0.811 -1.318 0.556 0.963 -0.601 RESID 131 (Q): 1.932 -0.165 1.661 -0.470 -0.116 0.387 RESID 132 (D): 0.183 0.002 0.320 0.090 0.123 0.616 RESID 133 (L): 3.976 -0.135 0.978 0.207 0.198 0.135 RESID 134 (A): 1.401 -0.052 0.657 0.424 -0.163 0.920 RESID 135 (R): 1.366 0.209 1.266 -0.294 -0.277 -0.179 RESID 136 (S): 5.773 -0.045 -0.215 0.574 -0.815 0.408 RESID 137 (Y): 2.353 0.461 -0.863 -2.887 -0.446 -0.189 RESID 138 (G): 4.874 ----- 0.616 0.853 ----- 0.017 RESID 139 (I): -2.583 0.404 ----- 0.338 -0.582 0.533 RESID 140 (P): ----- 0.128 -0.711 -0.052 0.479 ----- RESID 141 (Y): -0.746 0.629 0.416 -0.876 0.418 -0.212 RESID 142 (I): 4.346 -0.344 -1.408 0.272 -0.210 -0.614 RESID 143 (E): 5.324 0.119 0.942 0.596 -2.589 -0.575 RESID 144 (T): 0.506 -0.348 2.937 -0.039 1.913 0.349 RESID 145 (S): -2.675 0.039 1.959 0.744 -1.245 0.650 RESID 146 (A): 5.582 -0.306 -2.335 0.185 -0.296 0.336 RESID 147 (K): 0.302 -1.922 -0.523 -0.924 1.226 -1.612 RESID 148 (T): -1.779 -0.258 1.467 0.309 -0.133 -0.156 RESID 149 (R): -1.887 -0.527 1.324 2.586 2.115 -0.297 RESID 150 (Q): 3.123 -0.429 1.559 2.290 -1.797 -0.008 RESID 151 (G): 2.245 ----- -1.237 0.744 ----- -0.050 RESID 152 (V): 0.736 -0.356 -0.596 2.163 0.307 -1.214 RESID 153 (E): -0.213 -0.720 -1.166 0.051 0.111 -0.421 RESID 154 (D): -2.372 -0.103 1.289 0.035 -0.547 0.786 RESID 155 (A): 3.292 -0.199 -2.149 1.206 -0.817 1.171 RESID 156 (F): -3.970 -0.267 -0.162 0.608 0.837 -0.261 RESID 157 (Y): 2.144 0.181 0.789 -2.081 -2.500 0.403 RESID 158 (T): 1.789 -0.080 -0.865 0.774 -0.531 0.024 RESID 159 (L): 0.554 -0.175 -0.581 0.200 -0.705 -0.346 RESID 160 (V): 1.707 -0.112 -0.667 0.475 -0.091 0.098 RESID 161 (R): 0.847 -0.295 0.198 1.374 -0.642 0.672 RESID 162 (E): -1.072 -0.022 0.639 -0.675 0.794 0.172 RESID 163 (I): 3.622 -0.142 0.177 0.500 0.388 -0.004 RESID 164 (R): 0.844 0.095 -1.040 -0.255 1.258 0.778 RESID 165 (Q): 0.900 0.206 -1.364 -1.825 -0.132 -0.033 DATA CS_STAT_INFO N RMS: 2.920 ppm Count: 161 Average Difference: -1.388 +/- 2.577 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 175 Average Difference: -0.022 +/- 0.417 ppm DATA CS_STAT_INFO C RMS: 1.106 ppm Count: 161 Average Difference: 0.061 +/- 1.107 ppm DATA CS_STAT_INFO CA RMS: 1.073 ppm Count: 163 Average Difference: 0.015 +/- 1.076 ppm DATA CS_STAT_INFO CB RMS: 1.138 ppm Count: 153 Average Difference: -0.106 +/- 1.137 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 161 Average Difference: -0.144 +/- 0.523 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (T): N 124.188 124.188 117.854 6.334 RESID 2 (T): HA 3.983 3.983 4.397 -0.414 RESID 2 (T): C 171.971 171.971 173.318 -1.347 RESID 2 (T): CA 63.551 63.551 61.931 1.620 RESID 2 (T): CB 69.619 69.619 70.101 -0.482 RESID 2 (T): H 8.667 8.667 8.366 0.301 RESID 3 (E): N 127.895 127.895 124.526 3.369 RESID 3 (E): HA 5.280 5.280 4.320 0.960 RESID 3 (E): C 175.089 175.089 175.090 -0.001 RESID 3 (E): CA 53.636 53.636 56.331 -2.695 RESID 3 (E): CB 32.029 32.029 31.150 0.879 RESID 3 (E): H 8.316 8.316 8.442 -0.126 RESID 4 (Y): N 123.375 123.375 124.341 -0.966 RESID 4 (Y): HA 5.131 5.131 4.653 0.478 RESID 4 (Y): C 174.621 174.621 174.804 -0.183 RESID 4 (Y): CA 56.649 56.649 56.581 0.068 RESID 4 (Y): CB 41.323 41.323 40.647 0.676 RESID 4 (Y): H 8.739 8.739 8.189 0.550 RESID 5 (K): N 125.147 125.147 124.962 0.185 RESID 5 (K): HA 5.168 5.168 4.568 0.600 RESID 5 (K): C 175.291 175.291 174.895 0.396 RESID 5 (K): CA 55.145 55.145 55.737 -0.592 RESID 5 (K): CB 32.225 32.225 32.999 -0.775 RESID 5 (K): H 9.142 9.142 8.740 0.402 RESID 6 (L): N 127.306 127.306 127.366 -0.060 RESID 6 (L): HA 4.970 4.970 4.553 0.417 RESID 6 (L): C 175.298 175.298 174.947 0.351 RESID 6 (L): CA 52.743 52.743 52.822 -0.079 RESID 6 (L): CB 43.063 43.063 41.784 1.279 RESID 6 (L): H 9.150 9.150 9.026 0.124 RESID 7 (V): N 123.170 123.170 127.327 -4.157 RESID 7 (V): HA 4.827 4.827 4.244 0.583 RESID 7 (V): C 174.230 174.230 175.825 -1.595 RESID 7 (V): CB 34.048 34.048 30.896 3.152 RESID 7 (V): H 8.113 8.113 7.889 0.224 RESID 8 (V): N 129.854 129.854 128.587 1.267 RESID 8 (V): HA 4.669 4.669 4.398 0.271 RESID 8 (V): C 175.377 175.377 175.634 -0.257 RESID 8 (V): CA 61.935 61.935 62.191 -0.256 RESID 8 (V): CB 32.496 32.496 31.870 0.626 RESID 8 (V): H 8.707 8.707 8.263 0.444 RESID 9 (V): N 121.835 121.835 116.465 5.370 RESID 9 (V): HA 4.616 4.616 4.471 0.145 RESID 9 (V): C 172.824 172.824 174.089 -1.265 RESID 9 (V): CA 58.963 58.963 59.444 -0.481 RESID 9 (V): CB 35.405 35.405 33.949 1.456 RESID 9 (V): H 9.107 9.107 8.775 0.332 RESID 10 (G): N 109.233 109.233 110.051 -0.818 RESID 10 (G): C 172.504 172.504 172.368 0.136 RESID 10 (G): CA 43.848 43.848 46.128 -2.280 RESID 10 (G): H 7.394 7.394 8.518 -1.124 RESID 11 (A): N 123.120 123.120 121.036 2.084 RESID 11 (A): HA 4.547 4.547 4.609 -0.062 RESID 11 (A): C 177.371 177.371 176.538 0.833 RESID 11 (A): CA 52.236 52.236 51.935 0.301 RESID 11 (A): CB 19.807 19.807 19.882 -0.075 RESID 11 (A): H 9.054 9.054 7.608 1.446 RESID 12 (G): N 107.391 107.391 106.856 0.535 RESID 12 (G): C 176.858 176.858 174.865 1.993 RESID 12 (G): CA 46.465 46.465 45.332 1.133 RESID 12 (G): H 8.694 8.694 9.018 -0.324 RESID 13 (G): N 114.596 114.596 108.916 5.680 RESID 13 (G): C 174.661 174.661 173.976 0.685 RESID 13 (G): CA 46.545 46.545 45.820 0.725 RESID 13 (G): H 8.916 8.916 7.700 1.216 RESID 14 (V): N 113.376 113.376 114.521 -1.145 RESID 14 (V): HA 4.008 4.008 4.561 -0.553 RESID 14 (V): C 174.469 174.469 175.926 -1.457 RESID 14 (V): CA 62.825 62.825 60.276 2.549 RESID 14 (V): CB 31.740 31.740 33.251 -1.511 RESID 14 (V): H 7.427 7.427 7.410 0.017 RESID 15 (G): N 109.392 109.392 108.292 1.100 RESID 15 (G): C 173.254 173.254 175.728 -2.474 RESID 15 (G): CA 45.708 45.708 45.677 0.031 RESID 15 (G): H 8.388 8.388 8.379 0.009 RESID 16 (K): N 124.844 124.844 120.141 4.703 RESID 16 (K): HA 3.537 3.537 3.943 -0.406 RESID 16 (K): C 179.106 179.106 177.876 1.230 RESID 16 (K): CA 60.990 60.990 59.349 1.641 RESID 16 (K): CB 29.967 29.967 32.034 -2.067 RESID 16 (K): H 9.097 9.097 8.227 0.870 RESID 17 (S): N 121.228 121.228 113.997 7.231 RESID 17 (S): HA 4.292 4.292 4.414 -0.122 RESID 17 (S): C 175.697 175.697 176.134 -0.437 RESID 17 (S): CA 61.346 61.346 60.636 0.710 RESID 17 (S): CB 61.337 61.337 62.207 -0.870 RESID 17 (S): H 9.546 9.546 8.394 1.152 RESID 18 (A): N 126.557 126.557 126.294 0.263 RESID 18 (A): HA 3.946 3.946 3.873 0.073 RESID 18 (A): C 181.834 181.834 179.582 2.252 RESID 18 (A): CA 54.587 54.587 54.485 0.102 RESID 18 (A): CB 18.539 18.539 18.308 0.231 RESID 18 (A): H 9.189 9.189 7.813 1.376 RESID 19 (L): N 121.712 121.712 115.041 6.671 RESID 19 (L): HA 3.878 3.878 4.112 -0.234 RESID 19 (L): C 177.485 177.485 179.084 -1.599 RESID 19 (L): CA 58.729 58.729 58.093 0.637 RESID 19 (L): CB 43.227 43.227 40.779 2.449 RESID 19 (L): H 8.817 8.817 7.873 0.944 RESID 20 (T): N 118.148 118.148 116.985 1.163 RESID 20 (T): HA 3.401 3.401 4.110 -0.709 RESID 20 (T): C 175.714 175.714 176.127 -0.413 RESID 20 (T): CA 68.122 68.122 67.137 0.985 RESID 20 (T): CB 68.196 68.196 68.862 -0.666 RESID 20 (T): H 7.517 7.517 7.232 0.285 RESID 21 (I): N 121.987 121.987 121.192 0.795 RESID 21 (I): HA 3.302 3.302 3.380 -0.078 RESID 21 (I): C 175.380 175.380 177.684 -2.304 RESID 21 (I): CA 64.278 64.278 64.148 0.130 RESID 21 (I): CB 36.758 36.758 37.418 -0.660 RESID 21 (I): H 8.950 8.950 7.820 1.130 RESID 22 (Q): N 121.898 121.898 119.221 2.677 RESID 22 (Q): HA 4.334 4.334 3.976 0.358 RESID 22 (Q): C 179.058 179.058 178.095 0.963 RESID 22 (Q): CA 58.796 58.796 58.724 0.072 RESID 22 (Q): CB 29.752 29.752 28.451 1.301 RESID 22 (Q): H 8.094 8.094 7.958 0.136 RESID 23 (L): N 121.426 121.426 119.880 1.546 RESID 23 (L): HA 3.765 3.765 4.099 -0.334 RESID 23 (L): C 178.155 178.155 178.680 -0.525 RESID 23 (L): CA 58.304 58.304 57.625 0.679 RESID 23 (L): CB 40.637 40.637 41.983 -1.347 RESID 23 (L): H 7.746 7.746 7.301 0.445 RESID 24 (I): N 115.325 115.325 116.666 -1.341 RESID 24 (I): HA 3.697 3.697 3.660 0.037 RESID 24 (I): C 177.421 177.421 177.235 0.186 RESID 24 (I): CA 62.050 62.050 64.382 -2.332 RESID 24 (I): CB 37.183 37.183 38.029 -0.846 RESID 24 (I): H 8.115 8.115 7.414 0.701 RESID 25 (Q): N 117.213 117.213 117.832 -0.619 RESID 25 (Q): HA 4.539 4.539 4.475 0.064 RESID 25 (Q): C 176.149 176.149 174.393 1.756 RESID 25 (Q): CA 55.234 55.234 55.222 0.012 RESID 25 (Q): CB 30.184 30.184 30.749 -0.565 RESID 25 (Q): H 8.887 8.887 8.292 0.595 RESID 26 (N): N 117.820 117.820 113.851 3.969 RESID 26 (N): HA 4.807 4.807 4.776 0.031 RESID 26 (N): C 174.051 174.051 174.398 -0.347 RESID 26 (N): CA 54.310 54.310 53.568 0.743 RESID 26 (N): CB 37.184 37.184 37.278 -0.094 RESID 26 (N): H 7.982 7.982 8.258 -0.276 RESID 27 (H): N 112.968 112.968 116.662 -3.694 RESID 27 (H): HA 4.889 4.889 4.660 0.229 RESID 27 (H): C 172.514 172.514 175.163 -2.649 RESID 27 (H): CA 54.314 54.314 55.802 -1.488 RESID 27 (H): CB 32.616 32.616 31.160 1.456 RESID 27 (H): H 6.804 6.804 7.867 -1.063 RESID 28 (F): N 123.605 123.605 120.365 3.240 RESID 28 (F): HA 4.914 4.914 4.048 0.866 RESID 28 (F): C 174.641 174.641 173.804 0.837 RESID 28 (F): CA 55.754 55.754 58.187 -2.433 RESID 28 (F): CB 40.573 40.573 37.525 3.048 RESID 28 (F): H 8.462 8.462 7.404 1.058 RESID 29 (V): N 126.695 126.695 123.157 3.538 RESID 29 (V): HA 3.911 3.911 4.056 -0.145 RESID 29 (V): C 173.764 173.764 176.047 -2.283 RESID 29 (V): CA 61.275 61.275 62.854 -1.579 RESID 29 (V): CB 33.154 33.154 32.590 0.564 RESID 29 (V): H 7.537 7.537 7.642 -0.105 RESID 30 (D): N 123.271 123.271 123.967 -0.696 RESID 30 (D): HA 4.185 4.185 4.320 -0.135 RESID 30 (D): C 176.129 176.129 175.071 1.058 RESID 30 (D): CA 54.662 54.662 55.452 -0.790 RESID 30 (D): CB 41.323 41.323 41.771 -0.448 RESID 30 (D): H 7.618 7.618 8.835 -1.217 RESID 31 (E): N 119.730 119.730 116.886 2.844 RESID 31 (E): HA 4.262 4.262 4.517 -0.255 RESID 31 (E): C 174.901 174.901 174.696 0.205 RESID 31 (E): CA 56.137 56.137 56.210 -0.073 RESID 31 (E): CB 30.459 30.459 28.440 2.019 RESID 31 (E): H 7.857 7.857 8.136 -0.279 RESID 32 (Y): N 123.296 123.296 120.650 2.646 RESID 32 (Y): HA 4.486 4.486 4.842 -0.356 RESID 32 (Y): C 174.370 174.370 173.683 0.687 RESID 32 (Y): CA 57.511 57.511 57.805 -0.294 RESID 32 (Y): CB 39.199 39.199 40.874 -1.675 RESID 32 (Y): H 8.244 8.244 7.901 0.343 RESID 33 (D): N 127.452 127.452 121.656 5.796 RESID 33 (D): HA 4.891 4.891 4.482 0.408 RESID 33 (D): CA 51.207 51.207 51.403 -0.196 RESID 33 (D): CB 41.837 41.837 41.948 -0.111 RESID 33 (D): H 8.158 8.158 8.155 0.003 RESID 34 (P): HA 4.405 4.405 4.422 -0.017 RESID 34 (P): C 176.938 176.938 176.506 0.432 RESID 34 (P): CA 63.068 63.068 62.530 0.538 RESID 34 (P): CB 32.089 32.089 30.443 1.646 RESID 35 (S): N 117.575 117.575 114.299 3.276 RESID 35 (S): HA 4.433 4.433 4.046 0.387 RESID 35 (S): C 174.777 174.777 173.843 0.934 RESID 35 (S): CA 58.346 58.346 59.029 -0.683 RESID 35 (S): CB 63.704 63.704 62.122 1.582 RESID 35 (S): H 8.495 8.495 8.360 0.135 RESID 36 (I): N 123.018 123.018 114.963 8.055 RESID 36 (I): HA 4.219 4.219 4.397 -0.178 RESID 36 (I): C 175.966 175.966 175.419 0.547 RESID 36 (I): CA 61.665 61.665 59.309 2.356 RESID 36 (I): CB 38.745 38.745 40.306 -1.561 RESID 36 (I): H 7.919 7.919 7.258 0.661 RESID 37 (E): N 124.699 124.699 121.127 3.572 RESID 37 (E): HA 4.381 4.381 4.197 0.184 RESID 37 (E): C 179.069 179.069 175.793 3.276 RESID 37 (E): CA 56.223 56.223 55.664 0.559 RESID 37 (E): CB 30.616 30.616 29.270 1.346 RESID 37 (E): H 8.201 8.201 8.494 -0.293 RESID 38 (D): N 121.902 121.902 117.325 4.577 RESID 38 (D): HA 4.622 4.622 4.196 0.426 RESID 38 (D): C 174.634 174.634 174.509 0.125 RESID 38 (D): CA 54.095 54.095 55.226 -1.131 RESID 38 (D): CB 41.837 41.837 40.177 1.660 RESID 38 (D): H 8.094 8.094 8.281 -0.187 RESID 39 (S): N 114.779 114.779 111.813 2.966 RESID 39 (S): HA 4.923 4.923 4.864 0.059 RESID 39 (S): C 173.339 173.339 172.942 0.397 RESID 39 (S): CA 57.023 57.023 56.935 0.088 RESID 39 (S): CB 64.751 64.751 64.689 0.062 RESID 39 (S): H 7.792 7.792 7.168 0.624 RESID 40 (Y): N 124.235 124.235 122.346 1.889 RESID 40 (Y): HA 4.662 4.662 4.682 -0.020 RESID 40 (Y): C 173.910 173.910 174.175 -0.265 RESID 40 (Y): CA 56.944 56.944 57.029 -0.085 RESID 40 (Y): CB 41.323 41.323 42.010 -0.687 RESID 40 (Y): H 8.976 8.976 9.226 -0.250 RESID 41 (R): N 121.906 121.906 123.167 -1.261 RESID 41 (R): HA 5.802 5.802 5.068 0.734 RESID 41 (R): C 176.150 176.150 174.947 1.203 RESID 41 (R): CA 54.129 54.129 54.409 -0.280 RESID 41 (R): CB 34.105 34.105 31.977 2.128 RESID 41 (R): H 8.238 8.238 8.459 -0.221 RESID 42 (K): N 123.924 123.924 123.184 0.740 RESID 42 (K): HA 4.508 4.508 4.578 -0.070 RESID 42 (K): C 173.710 173.710 174.912 -1.202 RESID 42 (K): CA 55.651 55.651 54.736 0.915 RESID 42 (K): CB 38.139 38.139 36.437 1.702 RESID 42 (K): H 8.705 8.705 8.017 0.688 RESID 43 (Q): N 130.301 130.301 125.152 5.149 RESID 43 (Q): HA 5.230 5.230 4.391 0.839 RESID 43 (Q): C 175.254 175.254 175.246 0.008 RESID 43 (Q): CA 55.496 55.496 55.860 -0.364 RESID 43 (Q): CB 29.892 29.892 29.216 0.676 RESID 43 (Q): H 8.897 8.897 8.666 0.231 RESID 44 (V): N 122.354 122.354 121.930 0.424 RESID 44 (V): HA 4.772 4.772 4.542 0.230 RESID 44 (V): C 173.116 173.116 173.356 -0.240 RESID 44 (V): CA 59.238 59.238 59.521 -0.283 RESID 44 (V): CB 35.888 35.888 35.608 0.280 RESID 44 (V): H 9.104 9.104 8.744 0.360 RESID 45 (V): N 122.385 122.385 121.379 1.006 RESID 45 (V): HA 4.462 4.462 4.414 0.048 RESID 45 (V): C 175.450 175.450 174.966 0.484 RESID 45 (V): CA 61.832 61.832 60.902 0.930 RESID 45 (V): CB 32.228 32.228 32.008 0.220 RESID 45 (V): H 8.100 8.100 8.459 -0.359 RESID 46 (I): N 126.953 126.953 128.637 -1.684 RESID 46 (I): HA 3.995 3.995 4.345 -0.350 RESID 46 (I): C 176.424 176.424 175.612 0.812 RESID 46 (I): CA 60.343 60.343 60.481 -0.138 RESID 46 (I): CB 40.096 40.096 40.512 -0.416 RESID 46 (I): H 8.118 8.118 7.784 0.334 RESID 47 (D): N 132.206 132.206 126.104 6.102 RESID 47 (D): HA 4.267 4.267 4.366 -0.099 RESID 47 (D): C 176.121 176.121 176.235 -0.114 RESID 47 (D): CA 55.267 55.267 55.074 0.193 RESID 47 (D): CB 39.203 39.203 40.131 -0.928 RESID 47 (D): H 9.605 9.605 9.117 0.488 RESID 48 (G): N 104.275 104.275 104.682 -0.407 RESID 48 (G): C 173.219 173.219 173.801 -0.582 RESID 48 (G): CA 45.318 45.318 45.649 -0.331 RESID 48 (G): H 8.332 8.332 8.529 -0.197 RESID 49 (E): N 123.384 123.384 119.772 3.612 RESID 49 (E): HA 4.691 4.691 4.577 0.114 RESID 49 (E): C 175.614 175.614 175.431 0.183 RESID 49 (E): CA 54.719 54.719 55.029 -0.310 RESID 49 (E): CB 31.803 31.803 31.738 0.064 RESID 49 (E): H 7.684 7.684 7.625 0.059 RESID 50 (T): N 127.153 127.153 123.000 4.153 RESID 50 (T): HA 4.727 4.727 4.405 0.322 RESID 50 (T): C 173.530 173.530 174.057 -0.527 RESID 50 (T): CA 63.521 63.521 64.453 -0.932 RESID 50 (T): CB 68.478 68.478 69.106 -0.628 RESID 50 (T): H 8.951 8.951 8.545 0.406 RESID 51 (C): N 124.835 124.835 123.205 1.630 RESID 51 (C): HA 5.086 5.086 4.789 0.297 RESID 51 (C): C 170.937 170.937 173.082 -2.145 RESID 51 (C): CA 56.423 56.423 57.779 -1.357 RESID 51 (C): CB 31.549 31.549 31.506 0.043 RESID 51 (C): H 9.424 9.424 9.176 0.248 RESID 52 (L): N 123.111 123.111 122.381 0.730 RESID 52 (L): HA 4.943 4.943 4.666 0.277 RESID 52 (L): C 175.044 175.044 175.951 -0.907 RESID 52 (L): CA 53.372 53.372 54.431 -1.059 RESID 52 (L): CB 44.304 44.304 43.269 1.035 RESID 52 (L): H 8.803 8.803 8.927 -0.124 RESID 53 (L): N 124.540 124.540 123.782 0.758 RESID 53 (L): HA 4.888 4.888 4.802 0.086 RESID 53 (L): C 174.358 174.358 175.995 -1.637 RESID 53 (L): CA 53.490 53.490 53.664 -0.174 RESID 53 (L): CB 42.195 42.195 42.364 -0.169 RESID 53 (L): H 9.054 9.054 9.060 -0.006 RESID 54 (D): N 126.666 126.666 124.730 1.936 RESID 54 (D): HA 5.225 5.225 4.610 0.615 RESID 54 (D): C 174.846 174.846 175.270 -0.424 RESID 54 (D): CA 53.040 53.040 54.891 -1.851 RESID 54 (D): CB 42.622 42.622 40.257 2.365 RESID 54 (D): H 8.739 8.739 8.402 0.337 RESID 55 (I): N 125.100 125.100 125.166 -0.066 RESID 55 (I): HA 4.690 4.690 4.323 0.367 RESID 55 (I): C 174.745 174.745 175.089 -0.344 RESID 55 (I): CA 60.331 60.331 59.679 0.652 RESID 55 (I): CB 39.682 39.682 36.850 2.832 RESID 55 (I): H 9.115 9.115 9.102 0.013 RESID 56 (L): N 131.208 131.208 130.127 1.081 RESID 56 (L): HA 4.667 4.667 4.621 0.046 RESID 56 (L): C 174.063 174.063 174.172 -0.109 RESID 56 (L): CA 53.795 53.795 53.228 0.567 RESID 56 (L): CB 42.256 42.256 43.276 -1.020 RESID 56 (L): H 9.014 9.014 8.815 0.199 RESID 57 (D): N 128.415 128.415 127.247 1.168 RESID 57 (D): HA 4.783 4.783 4.898 -0.115 RESID 57 (D): C 176.341 176.341 176.169 0.172 RESID 57 (D): CA 52.988 52.988 52.533 0.455 RESID 57 (D): CB 41.837 41.837 43.809 -1.972 RESID 57 (D): H 8.657 8.657 8.289 0.368 RESID 58 (T): N 114.950 114.950 116.589 -1.639 RESID 58 (T): HA 4.425 4.425 4.328 0.097 RESID 58 (T): C 172.734 172.734 174.192 -1.458 RESID 58 (T): CA 61.488 61.488 60.048 1.440 RESID 58 (T): CB 71.398 71.398 70.042 1.356 RESID 58 (T): H 7.369 7.369 7.951 -0.582 RESID 59 (A): N 123.940 123.940 120.675 3.265 RESID 59 (A): HA 4.764 4.764 4.560 0.204 RESID 59 (A): C 179.480 179.480 178.544 0.936 RESID 59 (A): CA 51.422 51.422 51.785 -0.363 RESID 59 (A): CB 20.796 20.796 19.955 0.841 RESID 59 (A): H 8.329 8.329 8.105 0.224 RESID 60 (G): N 112.527 112.527 107.698 4.829 RESID 60 (G): C 174.938 174.938 175.230 -0.292 RESID 60 (G): CA 46.057 46.057 45.527 0.530 RESID 60 (G): H 9.397 9.397 8.581 0.816 RESID 61 (Q): N 120.877 120.877 118.857 2.020 RESID 61 (Q): HA 4.422 4.422 4.662 -0.240 RESID 61 (Q): C 176.298 176.298 175.455 0.843 RESID 61 (Q): CA 56.355 56.355 55.129 1.226 RESID 61 (Q): CB 29.438 29.438 29.895 -0.457 RESID 61 (Q): H 8.237 8.237 7.953 0.284 RESID 62 (E): N 123.751 123.751 118.747 5.004 RESID 62 (E): HA 4.208 4.208 4.063 0.145 RESID 62 (E): C 177.032 177.032 175.290 1.742 RESID 62 (E): CA 57.801 57.801 57.216 0.585 RESID 62 (E): CB 29.834 29.834 29.282 0.551 RESID 62 (E): H 8.738 8.738 8.532 0.206 RESID 63 (E): N 121.861 121.861 121.104 0.757 RESID 63 (E): HA 4.228 4.228 4.627 -0.399 RESID 63 (E): C 176.145 176.145 175.697 0.448 RESID 63 (E): CA 57.026 57.026 56.124 0.902 RESID 63 (E): CB 30.231 30.231 30.357 -0.126 RESID 63 (E): H 8.607 8.607 8.492 0.115 RESID 64 (Y): N 121.801 121.801 124.473 -2.672 RESID 64 (Y): HA 4.587 4.587 4.718 -0.131 RESID 64 (Y): C 175.965 175.965 174.353 1.612 RESID 64 (Y): CA 58.160 58.160 58.602 -0.442 RESID 64 (Y): CB 38.288 38.288 40.123 -1.835 RESID 64 (Y): H 8.225 8.225 8.595 -0.370 RESID 65 (S): N 120.137 120.137 121.845 -1.708 RESID 65 (S): HA 4.269 4.269 4.558 -0.289 RESID 65 (S): C 174.912 174.912 175.657 -0.745 RESID 65 (S): CA 58.755 58.755 58.611 0.144 RESID 65 (S): CB 63.755 63.755 64.580 -0.825 RESID 65 (S): H 7.884 7.884 8.269 -0.385 RESID 66 (A): N 127.848 127.848 124.724 3.124 RESID 66 (A): HA 4.193 4.193 4.050 0.143 RESID 66 (A): C 179.820 179.820 179.548 0.272 RESID 66 (A): CA 54.595 54.595 55.385 -0.790 RESID 66 (A): CB 18.264 18.264 18.517 -0.253 RESID 66 (A): H 8.706 8.706 8.285 0.421 RESID 67 (M): N 118.448 118.448 116.444 2.004 RESID 67 (M): HA 4.271 4.271 4.154 0.117 RESID 67 (M): C 177.098 177.098 177.701 -0.603 RESID 67 (M): CA 56.915 56.915 57.862 -0.947 RESID 67 (M): CB 32.031 32.031 32.201 -0.170 RESID 67 (M): H 8.007 8.007 8.107 -0.100 RESID 68 (R): N 121.351 121.351 120.559 0.792 RESID 68 (R): HA 3.793 3.793 4.235 -0.442 RESID 68 (R): C 177.730 177.730 178.779 -1.049 RESID 68 (R): CA 59.093 59.093 59.709 -0.616 RESID 68 (R): CB 30.118 30.118 29.699 0.419 RESID 68 (R): H 7.761 7.761 8.299 -0.538 RESID 69 (D): N 119.938 119.938 118.425 1.513 RESID 69 (D): HA 4.286 4.286 4.582 -0.296 RESID 69 (D): C 177.998 177.998 178.226 -0.228 RESID 69 (D): CA 57.555 57.555 57.086 0.469 RESID 69 (D): CB 40.401 40.401 40.252 0.149 RESID 69 (D): H 8.077 8.077 7.872 0.205 RESID 70 (Q): N 119.151 119.151 120.387 -1.236 RESID 70 (Q): HA 4.050 4.050 3.985 0.065 RESID 70 (Q): C 178.837 178.837 178.377 0.460 RESID 70 (Q): CA 58.920 58.920 58.995 -0.075 RESID 70 (Q): CB 28.063 28.063 28.434 -0.371 RESID 70 (Q): H 7.789 7.789 7.447 0.342 RESID 71 (Y): N 119.847 119.847 118.558 1.289 RESID 71 (Y): HA 4.548 4.548 4.274 0.274 RESID 71 (Y): C 178.680 178.680 178.710 -0.030 RESID 71 (Y): CA 58.785 58.785 60.820 -2.035 RESID 71 (Y): CB 36.986 36.986 37.992 -1.006 RESID 71 (Y): H 8.131 8.131 7.899 0.232 RESID 72 (M): N 119.987 119.987 116.858 3.129 RESID 72 (M): HA 4.402 4.402 4.579 -0.177 RESID 72 (M): C 177.008 177.008 177.879 -0.871 RESID 72 (M): CA 59.028 59.028 59.283 -0.255 RESID 72 (M): CB 32.709 32.709 32.754 -0.045 RESID 72 (M): H 8.380 8.380 7.585 0.795 RESID 73 (R): N 117.792 117.792 115.836 1.956 RESID 73 (R): HA 3.914 3.914 4.228 -0.314 RESID 73 (R): C 178.169 178.169 178.281 -0.112 RESID 73 (R): CA 59.493 59.493 58.154 1.339 RESID 73 (R): CB 30.100 30.100 30.482 -0.382 RESID 73 (R): H 7.992 7.992 7.871 0.121 RESID 74 (T): N 110.012 110.012 108.818 1.194 RESID 74 (T): HA 4.242 4.242 4.452 -0.210 RESID 74 (T): C 175.640 175.640 175.593 0.047 RESID 74 (T): CA 62.863 62.863 62.540 0.323 RESID 74 (T): CB 69.808 69.808 70.216 -0.408 RESID 74 (T): H 7.718 7.718 7.746 -0.028 RESID 75 (G): N 109.297 109.297 109.547 -0.250 RESID 75 (G): C 172.419 172.419 173.774 -1.355 RESID 75 (G): CA 46.504 46.504 43.895 2.608 RESID 75 (G): H 7.852 7.852 7.571 0.281 RESID 76 (E): N 122.399 122.399 119.430 2.969 RESID 76 (E): HA 4.523 4.523 4.368 0.155 RESID 76 (E): C 176.409 176.409 175.715 0.694 RESID 76 (E): CA 56.469 56.469 56.933 -0.464 RESID 76 (E): CB 32.049 32.049 30.985 1.064 RESID 76 (E): H 8.879 8.879 8.041 0.838 RESID 77 (G): N 102.282 102.282 106.016 -3.734 RESID 77 (G): C 170.803 170.803 171.871 -1.068 RESID 77 (G): CA 45.453 45.453 44.687 0.766 RESID 77 (G): H 7.192 7.192 7.140 0.052 RESID 78 (F): N 122.648 122.648 116.562 6.086 RESID 78 (F): HA 5.448 5.448 5.182 0.266 RESID 78 (F): C 173.734 173.734 173.861 -0.127 RESID 78 (F): CA 57.065 57.065 57.524 -0.459 RESID 78 (F): CB 42.997 42.997 43.925 -0.928 RESID 78 (F): H 8.224 8.224 8.186 0.038 RESID 79 (L): N 127.298 127.298 123.463 3.835 RESID 79 (L): HA 4.690 4.690 5.043 -0.353 RESID 79 (L): C 174.690 174.690 175.157 -0.467 RESID 79 (L): CA 53.981 53.981 53.960 0.021 RESID 79 (L): CB 43.058 43.058 45.395 -2.337 RESID 79 (L): H 9.189 9.189 9.143 0.046 RESID 80 (C): N 125.581 125.581 125.863 -0.282 RESID 80 (C): HA 4.689 4.689 5.162 -0.473 RESID 80 (C): C 172.664 172.664 173.805 -1.141 RESID 80 (C): CA 57.767 57.767 58.971 -1.204 RESID 80 (C): CB 27.397 27.397 28.706 -1.309 RESID 80 (C): H 8.720 8.720 9.018 -0.298 RESID 81 (V): N 127.252 127.252 122.648 4.604 RESID 81 (V): HA 4.983 4.983 5.626 -0.643 RESID 81 (V): C 175.119 175.119 174.170 0.949 RESID 81 (V): CA 61.275 61.275 59.584 1.691 RESID 81 (V): CB 33.407 33.407 34.795 -1.388 RESID 81 (V): H 9.028 9.028 8.866 0.162 RESID 82 (F): N 125.157 125.157 122.151 3.006 RESID 82 (F): HA 4.992 4.992 5.079 -0.087 RESID 82 (F): C 171.162 171.162 173.490 -2.328 RESID 82 (F): CA 55.349 55.349 56.054 -0.705 RESID 82 (F): CB 40.430 40.430 42.864 -2.434 RESID 82 (F): H 9.306 9.306 8.406 0.900 RESID 83 (A): N 122.321 122.321 126.312 -3.991 RESID 83 (A): HA 5.082 5.082 4.709 0.373 RESID 83 (A): C 179.267 179.267 178.733 0.534 RESID 83 (A): CA 49.635 49.635 49.856 -0.221 RESID 83 (A): CB 21.739 21.739 19.936 1.803 RESID 83 (A): H 8.692 8.692 8.015 0.677 RESID 84 (I): N 114.459 114.459 119.586 -5.127 RESID 84 (I): HA 4.054 4.054 3.911 0.143 RESID 84 (I): C 174.164 174.164 176.780 -2.616 RESID 84 (I): CA 63.169 63.169 64.444 -1.275 RESID 84 (I): CB 38.174 38.174 37.495 0.679 RESID 84 (I): H 8.461 8.461 7.602 0.859 RESID 85 (N): N 118.240 118.240 117.354 0.886 RESID 85 (N): HA 5.049 5.049 4.679 0.370 RESID 85 (N): C 174.583 174.583 174.979 -0.396 RESID 85 (N): CA 52.161 52.161 54.352 -2.191 RESID 85 (N): CB 38.132 38.132 38.529 -0.397 RESID 85 (N): H 7.906 7.906 8.645 -0.739 RESID 86 (N): N 120.345 120.345 118.726 1.619 RESID 86 (N): HA 5.080 5.080 5.005 0.075 RESID 86 (N): C 175.090 175.090 175.329 -0.239 RESID 86 (N): CA 52.041 52.041 52.169 -0.128 RESID 86 (N): CB 39.203 39.203 39.802 -0.599 RESID 86 (N): H 7.931 7.931 7.527 0.404 RESID 87 (T): N 125.665 125.665 119.788 5.877 RESID 87 (T): HA 3.772 3.772 4.124 -0.352 RESID 87 (T): C 176.012 176.012 176.002 0.010 RESID 87 (T): CA 66.753 66.753 66.144 0.609 RESID 87 (T): CB 68.400 68.400 69.149 -0.749 RESID 87 (T): H 9.272 9.272 8.693 0.579 RESID 88 (K): N 125.404 125.404 120.525 4.879 RESID 88 (K): HA 4.186 4.186 4.019 0.167 RESID 88 (K): C 178.027 178.027 178.787 -0.760 RESID 88 (K): CA 59.359 59.359 59.804 -0.445 RESID 88 (K): CB 31.292 31.292 32.266 -0.974 RESID 88 (K): H 8.456 8.456 8.467 -0.011 RESID 89 (S): N 115.491 115.491 115.411 0.080 RESID 89 (S): HA 4.188 4.188 4.324 -0.136 RESID 89 (S): C 175.751 175.751 176.193 -0.442 RESID 89 (S): CA 61.751 61.751 61.432 0.319 RESID 89 (S): CB 63.530 63.530 63.303 0.227 RESID 89 (S): H 7.970 7.970 7.740 0.230 RESID 90 (F): N 125.899 125.899 120.474 5.425 RESID 90 (F): HA 4.037 4.037 4.042 -0.005 RESID 90 (F): C 177.267 177.267 176.310 0.957 RESID 90 (F): CA 59.688 59.688 60.536 -0.848 RESID 90 (F): CB 40.175 40.175 39.003 1.172 RESID 90 (F): H 7.419 7.419 8.106 -0.687 RESID 91 (E): N 122.834 122.834 117.794 5.040 RESID 91 (E): HA 3.787 3.787 4.046 -0.259 RESID 91 (E): C 179.628 179.628 178.564 1.064 RESID 91 (E): CA 59.004 59.004 59.342 -0.338 RESID 91 (E): CB 29.261 29.261 29.695 -0.434 RESID 91 (E): H 8.449 8.449 7.669 0.780 RESID 92 (D): N 118.617 118.617 120.678 -2.061 RESID 92 (D): HA 4.553 4.553 4.423 0.130 RESID 92 (D): C 177.582 177.582 178.878 -1.296 RESID 92 (D): CA 56.171 56.171 56.969 -0.798 RESID 92 (D): CB 41.184 41.184 40.585 0.599 RESID 92 (D): H 8.492 8.492 7.793 0.699 RESID 93 (I): N 121.939 121.939 118.066 3.873 RESID 93 (I): HA 3.954 3.954 3.981 -0.027 RESID 93 (I): C 177.442 177.442 177.827 -0.385 RESID 93 (I): CA 62.370 62.370 63.482 -1.112 RESID 93 (I): CB 34.570 34.570 36.573 -2.003 RESID 93 (I): H 7.583 7.583 8.580 -0.997 RESID 94 (H): N 118.387 118.387 119.733 -1.346 RESID 94 (H): HA 4.273 4.273 4.434 -0.161 RESID 94 (H): C 177.345 177.345 176.996 0.349 RESID 94 (H): CA 60.090 60.090 59.592 0.498 RESID 94 (H): CB 30.512 30.512 30.340 0.172 RESID 94 (H): H 7.799 7.799 7.455 0.344 RESID 95 (Q): N 117.673 117.673 118.889 -1.216 RESID 95 (Q): HA 3.941 3.941 4.117 -0.176 RESID 95 (Q): C 179.155 179.155 178.253 0.902 RESID 95 (Q): CA 58.371 58.371 57.846 0.525 RESID 95 (Q): CB 27.807 27.807 27.578 0.229 RESID 95 (Q): H 7.468 7.468 7.639 -0.171 RESID 96 (Y): N 120.407 120.407 120.715 -0.308 RESID 96 (Y): HA 4.064 4.064 4.083 -0.019 RESID 96 (Y): C 177.660 177.660 177.905 -0.245 RESID 96 (Y): CA 62.847 62.847 61.145 1.702 RESID 96 (Y): CB 37.795 37.795 38.113 -0.318 RESID 96 (Y): H 7.600 7.600 8.530 -0.930 RESID 97 (R): N 119.974 119.974 118.486 1.488 RESID 97 (R): HA 3.616 3.616 3.693 -0.077 RESID 97 (R): C 177.618 177.618 177.929 -0.311 RESID 97 (R): CA 59.938 59.938 59.782 0.156 RESID 97 (R): CB 28.599 28.599 29.636 -1.037 RESID 97 (R): H 8.395 8.395 7.471 0.924 RESID 98 (E): N 118.351 118.351 117.704 0.647 RESID 98 (E): HA 3.781 3.781 3.895 -0.114 RESID 98 (E): C 178.982 178.982 178.851 0.131 RESID 98 (E): CA 58.900 58.900 59.157 -0.257 RESID 98 (E): CB 29.435 29.435 28.807 0.628 RESID 98 (E): H 7.970 7.970 7.511 0.459 RESID 99 (Q): N 121.350 121.350 118.839 2.511 RESID 99 (Q): HA 3.946 3.946 4.021 -0.075 RESID 99 (Q): C 177.701 177.701 178.408 -0.707 RESID 99 (Q): CA 59.037 59.037 58.715 0.322 RESID 99 (Q): CB 27.938 27.938 28.489 -0.551 RESID 99 (Q): H 7.907 7.907 7.608 0.299 RESID 100 (I): N 121.310 121.310 120.193 1.117 RESID 100 (I): HA 3.177 3.177 3.310 -0.133 RESID 100 (I): C 177.199 177.199 178.099 -0.900 RESID 100 (I): CA 65.682 65.682 65.044 0.638 RESID 100 (I): CB 37.874 37.874 37.296 0.578 RESID 100 (I): H 7.920 7.920 7.270 0.650 RESID 101 (K): N 118.584 118.584 119.096 -0.512 RESID 101 (K): HA 3.951 3.951 4.182 -0.231 RESID 101 (K): C 179.476 179.476 179.264 0.212 RESID 101 (K): CA 59.571 59.571 59.319 0.252 RESID 101 (K): CB 32.227 32.227 31.991 0.236 RESID 101 (K): H 7.782 7.782 7.495 0.287 RESID 102 (R): N 119.152 119.152 119.722 -0.570 RESID 102 (R): HA 4.082 4.082 4.008 0.074 RESID 102 (R): C 179.582 179.582 178.388 1.194 RESID 102 (R): CA 58.946 58.946 59.197 -0.251 RESID 102 (R): CB 30.097 30.097 30.246 -0.149 RESID 102 (R): H 7.777 7.777 7.381 0.396 RESID 103 (V): N 119.544 119.544 119.571 -0.027 RESID 103 (V): HA 3.837 3.837 3.750 0.087 RESID 103 (V): C 177.919 177.919 177.932 -0.013 RESID 103 (V): CA 65.393 65.393 65.697 -0.304 RESID 103 (V): CB 31.599 31.599 31.691 -0.092 RESID 103 (V): H 8.282 8.282 7.821 0.461 RESID 104 (K): N 117.592 117.592 118.158 -0.566 RESID 104 (K): HA 4.269 4.269 4.234 0.035 RESID 104 (K): C 175.878 175.878 176.693 -0.815 RESID 104 (K): CA 54.797 54.797 57.040 -2.243 RESID 104 (K): CB 30.687 30.687 32.505 -1.817 RESID 104 (K): H 8.117 8.117 8.422 -0.305 RESID 105 (D): N 122.118 122.118 117.817 4.301 RESID 105 (D): HA 4.306 4.306 4.384 -0.078 RESID 105 (D): C 174.496 174.496 174.992 -0.496 RESID 105 (D): CA 54.442 54.442 55.325 -0.883 RESID 105 (D): CB 39.792 39.792 39.165 0.627 RESID 105 (D): H 7.958 7.958 7.826 0.132 RESID 106 (S): N 110.372 110.372 112.303 -1.931 RESID 106 (S): HA 4.565 4.565 4.747 -0.182 RESID 106 (S): C 172.985 172.985 173.728 -0.743 RESID 106 (S): CA 56.779 56.779 56.774 0.005 RESID 106 (S): CB 65.259 65.259 64.812 0.447 RESID 106 (S): H 7.539 7.539 7.613 -0.074 RESID 107 (D): N 123.301 123.301 123.489 -0.188 RESID 107 (D): HA 4.665 4.665 4.570 0.095 RESID 107 (D): C 176.066 176.066 176.176 -0.110 RESID 107 (D): CA 54.267 54.267 55.297 -1.030 RESID 107 (D): CB 41.837 41.837 40.869 0.968 RESID 107 (D): H 8.385 8.385 8.666 -0.281 RESID 108 (D): N 122.347 122.347 121.669 0.678 RESID 108 (D): HA 4.882 4.882 4.905 -0.023 RESID 108 (D): C 174.386 174.386 175.572 -1.186 RESID 108 (D): CA 53.143 53.143 53.237 -0.094 RESID 108 (D): CB 41.323 41.323 40.891 0.432 RESID 108 (D): H 8.404 8.404 7.802 0.602 RESID 109 (V): N 123.609 123.609 120.437 3.172 RESID 109 (V): HA 4.337 4.337 4.676 -0.339 RESID 109 (V): CA 58.984 58.984 57.825 1.159 RESID 109 (V): CB 34.932 34.932 33.467 1.465 RESID 109 (V): H 7.649 7.649 7.600 0.049 RESID 110 (P): HA 4.430 4.430 4.543 -0.113 RESID 110 (P): C 175.942 175.942 175.549 0.393 RESID 110 (P): CA 63.872 63.872 63.305 0.567 RESID 110 (P): CB 32.120 32.120 30.247 1.873 RESID 111 (M): N 124.020 124.020 119.482 4.538 RESID 111 (M): HA 5.777 5.777 5.449 0.328 RESID 111 (M): C 173.737 173.737 173.967 -0.230 RESID 111 (M): CA 55.094 55.094 54.486 0.608 RESID 111 (M): CB 37.889 37.889 37.042 0.847 RESID 111 (M): H 8.274 8.274 7.775 0.499 RESID 112 (V): N 118.747 118.747 116.668 2.079 RESID 112 (V): HA 4.341 4.341 4.495 -0.154 RESID 112 (V): C 173.171 173.171 173.605 -0.434 RESID 112 (V): CA 60.943 60.943 60.646 0.297 RESID 112 (V): CB 37.030 37.030 36.757 0.273 RESID 112 (V): H 8.119 8.119 8.221 -0.102 RESID 113 (L): N 129.931 129.931 128.435 1.496 RESID 113 (L): HA 5.157 5.157 5.404 -0.247 RESID 113 (L): C 173.496 173.496 175.267 -1.771 RESID 113 (L): CA 53.828 53.828 53.158 0.670 RESID 113 (L): CB 43.876 43.876 43.113 0.763 RESID 113 (L): H 8.918 8.918 8.110 0.808 RESID 114 (V): N 129.371 129.371 127.301 2.070 RESID 114 (V): HA 5.117 5.117 5.007 0.110 RESID 114 (V): C 173.667 173.667 175.565 -1.898 RESID 114 (V): CA 60.124 60.124 60.303 -0.179 RESID 114 (V): CB 35.225 35.225 33.553 1.673 RESID 114 (V): H 9.173 9.173 9.063 0.110 RESID 115 (G): N 115.789 115.789 112.760 3.029 RESID 115 (G): C 171.603 171.603 173.067 -1.464 RESID 115 (G): CA 45.256 45.256 43.658 1.598 RESID 115 (G): H 8.046 8.046 9.038 -0.992 RESID 116 (N): N 122.349 122.349 123.754 -1.405 RESID 116 (N): HA 5.620 5.620 4.781 0.839 RESID 116 (N): C 174.732 174.732 175.622 -0.890 RESID 116 (N): CA 51.492 51.492 52.682 -1.190 RESID 116 (N): CB 41.323 41.323 40.051 1.272 RESID 116 (N): H 8.756 8.756 7.995 0.761 RESID 117 (K): N 113.297 113.297 118.898 -5.601 RESID 117 (K): HA 4.280 4.280 4.004 0.276 RESID 117 (K): C 177.324 177.324 176.198 1.126 RESID 117 (K): CA 57.273 57.273 57.567 -0.294 RESID 117 (K): CB 29.775 29.775 30.668 -0.893 RESID 117 (K): H 7.342 7.342 8.774 -1.431 RESID 118 (C): N 115.340 115.340 117.910 -2.570 RESID 118 (C): HA 4.292 4.292 4.384 -0.092 RESID 118 (C): C 173.325 173.325 174.727 -1.402 RESID 118 (C): CA 60.698 60.698 59.039 1.659 RESID 118 (C): CB 26.387 26.387 27.692 -1.305 RESID 118 (C): H 8.763 8.763 7.921 0.842 RESID 119 (D): N 118.603 118.603 119.709 -1.106 RESID 119 (D): HA 4.476 4.476 4.655 -0.179 RESID 119 (D): C 175.464 175.464 175.554 -0.090 RESID 119 (D): CA 53.951 53.951 54.355 -0.404 RESID 119 (D): CB 41.323 41.323 40.793 0.530 RESID 119 (D): H 8.613 8.613 8.211 0.402 RESID 120 (L): N 122.098 122.098 120.165 1.933 RESID 120 (L): HA 4.241 4.241 4.469 -0.228 RESID 120 (L): C 176.420 176.420 177.014 -0.594 RESID 120 (L): CA 54.723 54.723 54.322 0.401 RESID 120 (L): CB 41.837 41.837 43.334 -1.497 RESID 120 (L): H 7.802 7.802 7.339 0.463 RESID 121 (A): N 123.959 123.959 122.176 1.783 RESID 121 (A): HA 4.214 4.214 4.529 -0.315 RESID 121 (A): C 178.717 178.717 176.704 2.013 RESID 121 (A): CA 53.179 53.179 51.916 1.264 RESID 121 (A): CB 18.871 18.871 19.206 -0.335 RESID 121 (A): H 8.160 8.160 8.391 -0.231 RESID 122 (A): N 123.078 123.078 122.674 0.404 RESID 122 (A): HA 4.524 4.524 4.530 -0.006 RESID 122 (A): C 175.272 175.272 176.196 -0.924 RESID 122 (A): CA 51.259 51.259 51.818 -0.559 RESID 122 (A): CB 17.623 17.623 19.509 -1.885 RESID 122 (A): H 7.698 7.698 7.775 -0.077 RESID 123 (R): N 121.454 121.454 123.709 -2.255 RESID 123 (R): HA 4.093 4.093 4.394 -0.301 RESID 123 (R): C 176.271 176.271 176.195 0.076 RESID 123 (R): CA 55.596 55.596 55.980 -0.384 RESID 123 (R): CB 32.696 32.696 29.566 3.130 RESID 123 (R): H 7.992 7.992 8.179 -0.187 RESID 124 (T): N 115.617 115.617 118.439 -2.822 RESID 124 (T): HA 4.564 4.564 4.325 0.239 RESID 124 (T): C 174.119 174.119 175.434 -1.315 RESID 124 (T): CA 61.746 61.746 63.853 -2.107 RESID 124 (T): CB 69.094 69.094 69.454 -0.360 RESID 124 (T): H 9.145 9.145 8.812 0.333 RESID 125 (V): N 125.688 125.688 124.728 0.960 RESID 125 (V): HA 4.015 4.015 3.867 0.148 RESID 125 (V): C 175.658 175.658 175.212 0.446 RESID 125 (V): CA 61.373 61.373 62.119 -0.746 RESID 125 (V): CB 33.147 33.147 31.429 1.718 RESID 125 (V): H 7.618 7.618 7.844 -0.226 RESID 126 (E): N 128.319 128.319 127.410 0.909 RESID 126 (E): HA 4.228 4.228 4.146 0.082 RESID 126 (E): C 177.986 177.986 177.176 0.810 RESID 126 (E): CA 56.323 56.323 56.333 -0.010 RESID 126 (E): CB 30.158 30.158 30.229 -0.071 RESID 126 (E): H 8.727 8.727 8.019 0.708 RESID 127 (S): N 122.970 122.970 116.931 6.039 RESID 127 (S): HA 4.074 4.074 4.273 -0.199 RESID 127 (S): C 176.633 176.633 176.025 0.608 RESID 127 (S): CA 62.598 62.598 62.532 0.066 RESID 127 (S): CB 62.511 62.511 63.233 -0.722 RESID 127 (S): H 9.421 9.421 8.816 0.605 RESID 128 (R): N 119.141 119.141 120.295 -1.154 RESID 128 (R): HA 4.028 4.028 4.030 -0.002 RESID 128 (R): C 177.739 177.739 178.318 -0.579 RESID 128 (R): CA 58.785 58.785 58.660 0.125 RESID 128 (R): CB 29.752 29.752 29.529 0.223 RESID 128 (R): H 8.675 8.675 8.565 0.110 RESID 129 (Q): N 118.050 118.050 118.306 -0.256 RESID 129 (Q): HA 4.091 4.091 4.006 0.085 RESID 129 (Q): C 179.009 179.009 177.754 1.255 RESID 129 (Q): CA 58.389 58.389 58.480 -0.091 RESID 129 (Q): CB 28.916 28.916 28.289 0.627 RESID 129 (Q): H 6.796 6.796 7.518 -0.722 RESID 130 (A): N 124.769 124.769 121.949 2.820 RESID 130 (A): HA 3.933 3.933 3.898 0.035 RESID 130 (A): C 178.155 178.155 179.599 -1.444 RESID 130 (A): CA 54.760 54.760 54.666 0.094 RESID 130 (A): CB 18.546 18.546 17.842 0.704 RESID 130 (A): H 7.017 7.017 7.380 -0.363 RESID 131 (Q): N 119.215 119.215 117.495 1.720 RESID 131 (Q): HA 3.720 3.720 3.912 -0.192 RESID 131 (Q): C 179.387 179.387 178.141 1.246 RESID 131 (Q): CA 58.815 58.815 59.343 -0.528 RESID 131 (Q): CB 28.503 28.503 28.547 -0.043 RESID 131 (Q): H 8.602 8.602 8.547 0.055 RESID 132 (D): N 121.298 121.298 121.087 0.211 RESID 132 (D): HA 4.371 4.371 4.328 0.043 RESID 132 (D): C 178.855 178.855 178.622 0.233 RESID 132 (D): CA 57.425 57.425 57.683 -0.258 RESID 132 (D): CB 40.860 40.860 40.566 0.294 RESID 132 (D): H 8.203 8.203 7.771 0.432 RESID 133 (L): N 124.786 124.786 119.478 5.308 RESID 133 (L): HA 3.888 3.888 3.647 0.241 RESID 133 (L): C 178.953 178.953 178.384 0.569 RESID 133 (L): CA 57.827 57.827 57.270 0.557 RESID 133 (L): CB 41.837 41.837 41.725 0.112 RESID 133 (L): H 7.485 7.485 7.378 0.107 RESID 134 (A): N 123.038 123.038 121.510 1.528 RESID 134 (A): HA 3.783 3.783 4.060 -0.277 RESID 134 (A): C 179.902 179.902 179.270 0.632 RESID 134 (A): CA 55.832 55.832 55.282 0.550 RESID 134 (A): CB 18.120 18.120 18.396 -0.276 RESID 134 (A): H 8.426 8.426 7.654 0.772 RESID 135 (R): N 119.537 119.537 117.711 1.826 RESID 135 (R): HA 4.194 4.194 4.086 0.108 RESID 135 (R): C 180.037 180.037 178.557 1.480 RESID 135 (R): CA 59.331 59.331 58.950 0.381 RESID 135 (R): CB 29.864 29.864 30.278 -0.414 RESID 135 (R): H 8.459 8.459 8.584 -0.125 RESID 136 (S): N 118.958 118.958 114.321 4.637 RESID 136 (S): HA 4.277 4.277 4.208 0.069 RESID 136 (S): C 176.127 176.127 176.183 -0.056 RESID 136 (S): CA 61.509 61.509 60.874 0.635 RESID 136 (S): CB 62.529 62.529 63.450 -0.921 RESID 136 (S): H 7.944 7.944 7.794 0.150 RESID 137 (Y): N 121.309 121.309 118.922 2.387 RESID 137 (Y): HA 4.907 4.907 4.468 0.439 RESID 137 (Y): C 176.279 176.279 176.789 -0.510 RESID 137 (Y): CA 54.737 54.737 57.616 -2.879 RESID 137 (Y): CB 38.830 38.830 39.167 -0.337 RESID 137 (Y): H 7.623 7.623 8.003 -0.380 RESID 138 (G): N 112.193 112.193 107.776 4.417 RESID 138 (G): C 175.077 175.077 174.498 0.579 RESID 138 (G): CA 46.439 46.439 45.672 0.767 RESID 138 (G): H 8.328 8.328 7.732 0.596 RESID 139 (I): N 114.227 114.227 116.900 -2.673 RESID 139 (I): HA 5.241 5.241 4.712 0.529 RESID 139 (I): CA 58.420 58.420 57.762 0.658 RESID 139 (I): CB 38.543 38.543 38.819 -0.276 RESID 139 (I): H 8.059 8.059 7.688 0.371 RESID 140 (P): HA 4.627 4.627 4.486 0.141 RESID 140 (P): C 174.570 174.570 175.334 -0.764 RESID 140 (P): CA 62.362 62.362 62.382 -0.020 RESID 140 (P): CB 33.057 33.057 32.673 0.383 RESID 141 (Y): N 121.135 121.135 120.815 0.320 RESID 141 (Y): HA 5.997 5.997 5.476 0.521 RESID 141 (Y): C 174.492 174.492 174.533 -0.041 RESID 141 (Y): CA 54.912 54.912 56.022 -1.110 RESID 141 (Y): CB 40.972 40.972 39.813 1.159 RESID 141 (Y): H 8.252 8.252 8.380 -0.128 RESID 142 (I): N 131.362 131.362 128.096 3.266 RESID 142 (I): HA 3.948 3.948 4.198 -0.250 RESID 142 (I): C 172.977 172.977 174.501 -1.524 RESID 142 (I): CA 59.383 59.383 59.634 -0.251 RESID 142 (I): CB 42.260 42.260 40.839 1.421 RESID 142 (I): H 8.495 8.495 8.073 0.422 RESID 143 (E): N 125.874 125.874 124.845 1.029 RESID 143 (E): HA 4.788 4.788 4.578 0.210 RESID 143 (E): C 176.128 176.128 175.542 0.586 RESID 143 (E): CA 55.647 55.647 55.420 0.227 RESID 143 (E): CB 29.727 29.727 31.403 -1.676 RESID 143 (E): H 7.827 7.827 8.569 -0.742 RESID 144 (T): N 113.629 113.629 114.361 -0.732 RESID 144 (T): HA 5.081 5.081 5.330 -0.249 RESID 144 (T): C 176.136 176.136 172.912 3.224 RESID 144 (T): CA 59.464 59.464 59.940 -0.476 RESID 144 (T): CB 73.639 73.639 71.710 1.929 RESID 144 (T): H 8.800 8.800 8.870 -0.070 RESID 145 (S): N 113.706 113.706 115.640 -1.934 RESID 145 (S): HA 4.883 4.883 5.116 -0.233 RESID 145 (S): C 175.707 175.707 173.559 2.148 RESID 145 (S): CA 57.438 57.438 56.882 0.556 RESID 145 (S): CB 64.470 64.470 66.173 -1.703 RESID 145 (S): H 8.807 8.807 8.218 0.589 RESID 146 (A): N 133.500 133.500 128.623 4.877 RESID 146 (A): HA 3.890 3.890 4.208 -0.318 RESID 146 (A): C 175.632 175.632 177.419 -1.787 RESID 146 (A): CA 54.416 54.416 54.496 -0.080 RESID 146 (A): CB 18.605 18.605 18.972 -0.367 RESID 146 (A): H 9.134 9.134 8.645 0.489 RESID 147 (K): N 117.223 117.223 117.493 -0.270 RESID 147 (K): HA 2.616 2.616 3.616 -1.000 RESID 147 (K): C 177.045 177.045 178.364 -1.319 RESID 147 (K): CA 58.119 58.119 58.073 0.046 RESID 147 (K): CB 33.956 33.956 32.391 1.565 RESID 147 (K): H 7.042 7.042 7.650 -0.608 RESID 148 (T): N 107.404 107.404 110.162 -2.758 RESID 148 (T): HA 4.157 4.157 4.198 -0.041 RESID 148 (T): C 175.979 175.979 174.746 1.233 RESID 148 (T): CA 61.489 61.489 62.414 -0.925 RESID 148 (T): CB 69.911 69.911 69.539 0.372 RESID 148 (T): H 7.721 7.721 7.757 -0.036 RESID 149 (R): N 119.268 119.268 120.257 -0.989 RESID 149 (R): HA 3.476 3.476 3.981 -0.505 RESID 149 (R): C 175.481 175.481 174.001 1.480 RESID 149 (R): CA 59.653 59.653 56.876 2.777 RESID 149 (R): CB 30.445 30.445 28.382 2.063 RESID 149 (R): H 7.814 7.814 7.799 0.015 RESID 150 (Q): N 125.391 125.391 121.675 3.716 RESID 150 (Q): HA 4.065 4.065 4.458 -0.393 RESID 150 (Q): C 177.007 177.007 175.745 1.262 RESID 150 (Q): CA 57.433 57.433 55.244 2.189 RESID 150 (Q): CB 28.472 28.472 30.277 -1.805 RESID 150 (Q): H 7.833 7.833 7.585 0.248 RESID 151 (G): N 116.380 116.380 114.207 2.173 RESID 151 (G): C 173.581 173.581 174.833 -1.252 RESID 151 (G): CA 46.945 46.945 46.304 0.640 RESID 151 (G): H 8.936 8.936 9.016 -0.080 RESID 152 (V): N 121.822 121.822 119.171 2.651 RESID 152 (V): HA 3.221 3.221 3.582 -0.361 RESID 152 (V): C 177.006 177.006 177.655 -0.649 RESID 152 (V): CA 68.314 68.314 66.501 1.813 RESID 152 (V): CB 31.473 31.473 31.432 0.041 RESID 152 (V): H 7.099 7.099 8.190 -1.091 RESID 153 (E): N 118.087 118.087 118.081 0.006 RESID 153 (E): HA 3.305 3.305 4.001 -0.696 RESID 153 (E): C 177.163 177.163 178.393 -1.230 RESID 153 (E): CA 60.407 60.407 60.492 -0.085 RESID 153 (E): CB 28.787 28.787 28.271 0.516 RESID 153 (E): H 8.271 8.271 8.640 -0.369 RESID 154 (D): N 117.624 117.624 119.333 -1.709 RESID 154 (D): HA 4.205 4.205 4.343 -0.138 RESID 154 (D): C 179.366 179.366 178.187 1.179 RESID 154 (D): CA 57.288 57.288 57.064 0.224 RESID 154 (D): CB 40.040 40.040 40.530 -0.490 RESID 154 (D): H 8.145 8.145 8.083 0.062 RESID 155 (A): N 125.270 125.270 122.421 2.849 RESID 155 (A): HA 3.749 3.749 4.016 -0.267 RESID 155 (A): C 177.684 177.684 179.952 -2.268 RESID 155 (A): CA 56.295 56.295 54.886 1.409 RESID 155 (A): CB 17.397 17.397 18.395 -0.998 RESID 155 (A): H 8.603 8.603 7.651 0.952 RESID 156 (F): N 113.772 113.772 117.954 -4.182 RESID 156 (F): HA 3.912 3.912 4.167 -0.255 RESID 156 (F): C 177.975 177.975 178.417 -0.442 RESID 156 (F): CA 62.851 62.851 62.069 0.782 RESID 156 (F): CB 39.472 39.472 38.799 0.673 RESID 156 (F): H 7.236 7.236 7.764 -0.528 RESID 157 (Y): N 120.499 120.499 118.382 2.117 RESID 157 (Y): HA 4.355 4.355 4.199 0.156 RESID 157 (Y): C 179.097 179.097 178.088 1.009 RESID 157 (Y): CA 58.309 58.309 60.266 -1.957 RESID 157 (Y): CB 35.012 35.012 37.232 -2.220 RESID 157 (Y): H 9.573 9.573 8.879 0.694 RESID 158 (T): N 118.206 118.206 115.398 2.808 RESID 158 (T): HA 3.903 3.903 3.986 -0.083 RESID 158 (T): C 175.656 175.656 176.249 -0.593 RESID 158 (T): CA 67.484 67.484 66.138 1.346 RESID 158 (T): CB 67.819 67.819 68.302 -0.483 RESID 158 (T): H 8.538 8.538 7.903 0.635 RESID 159 (L): N 122.864 122.864 122.108 0.756 RESID 159 (L): HA 3.871 3.871 4.107 -0.236 RESID 159 (L): C 177.513 177.513 178.234 -0.721 RESID 159 (L): CA 57.991 57.991 57.901 0.090 RESID 159 (L): CB 40.181 40.181 40.934 -0.753 RESID 159 (L): H 7.232 7.232 7.833 -0.601 RESID 160 (V): N 120.322 120.322 118.924 1.398 RESID 160 (V): HA 3.045 3.045 3.264 -0.219 RESID 160 (V): C 177.474 177.474 178.118 -0.644 RESID 160 (V): CA 67.389 67.389 66.623 0.766 RESID 160 (V): CB 30.944 30.944 30.733 0.211 RESID 160 (V): H 7.517 7.517 7.435 0.082 RESID 161 (R): N 120.151 120.151 118.898 1.253 RESID 161 (R): HA 3.772 3.772 3.966 -0.194 RESID 161 (R): C 179.030 179.030 178.954 0.076 RESID 161 (R): CA 60.935 60.935 59.490 1.445 RESID 161 (R): CB 29.586 29.586 30.212 -0.626 RESID 161 (R): H 8.044 8.044 7.618 0.426 RESID 162 (E): N 119.201 119.201 119.894 -0.693 RESID 162 (E): HA 4.050 4.050 4.083 -0.033 RESID 162 (E): C 179.805 179.805 179.416 0.389 RESID 162 (E): CA 58.867 58.867 59.477 -0.611 RESID 162 (E): CB 30.330 30.330 29.371 0.959 RESID 162 (E): H 8.171 8.171 7.610 0.561 RESID 163 (I): N 123.244 123.244 120.289 2.955 RESID 163 (I): HA 3.583 3.583 3.565 0.018 RESID 163 (I): C 178.906 178.906 177.588 1.318 RESID 163 (I): CA 66.023 66.023 65.011 1.012 RESID 163 (I): CB 38.204 38.204 37.626 0.578 RESID 163 (I): H 8.174 8.174 8.392 -0.218 RESID 164 (R): N 119.842 119.842 115.634 4.208 RESID 164 (R): HA 4.140 4.140 4.036 0.104 RESID 164 (R): C 177.532 177.532 177.344 0.188 RESID 164 (R): CA 58.944 58.944 58.249 0.695 RESID 164 (R): CB 31.206 31.206 30.272 0.934 RESID 164 (R): H 8.405 8.405 7.495 0.909 RESID 165 (Q): N 116.762 116.762 117.526 -0.764 RESID 165 (Q): HA 4.343 4.343 4.532 -0.189 RESID 165 (Q): C 175.218 175.218 174.388 0.830 RESID 165 (Q): CA 56.100 56.100 54.777 1.323 RESID 165 (Q): CB 29.236 29.236 28.729 0.507 RESID 165 (Q): H 7.646 7.646 7.543 0.103 N HA C CA CB H RESID 3 (E): 3.369 0.960 -0.001 -2.695 0.879 -0.126 RESID 4 (Y): -0.966 0.478 -0.183 0.068 0.676 0.550 RESID 5 (K): 0.185 0.600 0.396 -0.592 -0.775 0.402 RESID 6 (L): -0.060 0.417 0.351 -0.079 1.279 0.124 RESID 7 (V): -4.157 0.583 -1.595 ----- 3.152 0.224 RESID 8 (V): 1.267 0.271 -0.257 -0.256 0.626 0.444 RESID 9 (V): 5.370 0.145 -1.265 -0.481 1.456 0.332 RESID 10 (G): -0.818 ----- 0.136 -2.280 ----- -1.124 RESID 11 (A): 2.084 -0.062 0.833 0.301 -0.075 1.446 RESID 12 (G): 0.535 ----- 1.993 1.133 ----- -0.324 RESID 13 (G): 5.680 ----- 0.685 0.725 ----- 1.216 RESID 14 (V): -1.145 -0.553 -1.457 2.549 -1.511 0.017 RESID 15 (G): 1.100 ----- -2.474 0.031 ----- 0.009 RESID 16 (K): 4.703 -0.406 1.230 1.641 -2.067 0.870 RESID 17 (S): 7.231 -0.122 -0.437 0.710 -0.870 1.152 RESID 18 (A): 0.263 0.073 2.252 0.102 0.231 1.376 RESID 19 (L): 6.671 -0.234 -1.599 0.637 2.449 0.944 RESID 20 (T): 1.163 -0.709 -0.413 0.985 -0.666 0.285 RESID 21 (I): 0.795 -0.078 -2.304 0.130 -0.660 1.130 RESID 22 (Q): 2.677 0.358 0.963 0.072 1.301 0.136 RESID 23 (L): 1.546 -0.334 -0.525 0.679 -1.347 0.445 RESID 24 (I): -1.341 0.037 0.186 -2.332 -0.846 0.701 RESID 25 (Q): -0.619 0.064 1.756 0.012 -0.565 0.595 RESID 26 (N): 3.969 0.031 -0.347 0.743 -0.094 -0.276 RESID 27 (H): -3.694 0.229 -2.649 -1.488 1.456 -1.063 RESID 28 (F): 3.240 0.866 0.837 -2.433 3.048 1.058 RESID 29 (V): 3.538 -0.145 -2.283 -1.579 0.564 -0.105 RESID 30 (D): -0.696 -0.135 1.058 -0.790 -0.448 -1.217 RESID 31 (E): 2.844 -0.255 0.205 -0.073 2.019 -0.279 RESID 32 (Y): 2.646 -0.356 0.687 -0.294 -1.675 0.343 RESID 33 (D): 5.796 0.408 ----- -0.196 -0.111 0.003 RESID 34 (P): ----- -0.017 0.432 0.538 1.646 ----- RESID 35 (S): 3.276 0.387 0.934 -0.683 1.582 0.135 RESID 36 (I): 8.055 -0.178 0.547 2.356 -1.561 0.661 RESID 37 (E): 3.572 0.184 3.276 0.559 1.346 -0.293 RESID 38 (D): 4.577 0.426 0.125 -1.131 1.660 -0.187 RESID 39 (S): 2.966 0.059 0.397 0.088 0.062 0.624 RESID 40 (Y): 1.889 -0.020 -0.265 -0.085 -0.687 -0.250 RESID 41 (R): -1.261 0.734 1.203 -0.280 2.128 -0.221 RESID 42 (K): 0.740 -0.070 -1.202 0.915 1.702 0.688 RESID 43 (Q): 5.149 0.839 0.008 -0.364 0.676 0.231 RESID 44 (V): 0.424 0.230 -0.240 -0.283 0.280 0.360 RESID 45 (V): 1.006 0.048 0.484 0.930 0.220 -0.359 RESID 46 (I): -1.684 -0.350 0.812 -0.138 -0.416 0.334 RESID 47 (D): 6.102 -0.099 -0.114 0.193 -0.928 0.488 RESID 48 (G): -0.407 ----- -0.582 -0.331 ----- -0.197 RESID 49 (E): 3.612 0.114 0.183 -0.310 0.064 0.059 RESID 50 (T): 4.153 0.322 -0.527 -0.932 -0.628 0.406 RESID 51 (C): 1.630 0.297 -2.145 -1.357 0.043 0.248 RESID 52 (L): 0.730 0.277 -0.907 -1.059 1.035 -0.124 RESID 53 (L): 0.758 0.086 -1.637 -0.174 -0.169 -0.006 RESID 54 (D): 1.936 0.615 -0.424 -1.851 2.365 0.337 RESID 55 (I): -0.066 0.367 -0.344 0.652 2.832 0.013 RESID 56 (L): 1.081 0.046 -0.109 0.567 -1.020 0.199 RESID 57 (D): 1.168 -0.115 0.172 0.455 -1.972 0.368 RESID 58 (T): -1.639 0.097 -1.458 1.440 1.356 -0.582 RESID 59 (A): 3.265 0.204 0.936 -0.363 0.841 0.224 RESID 60 (G): 4.829 ----- -0.292 0.530 ----- 0.816 RESID 61 (Q): 2.020 -0.240 0.843 1.226 -0.457 0.284 RESID 62 (E): 5.004 0.145 1.742 0.585 0.551 0.206 RESID 63 (E): 0.757 -0.399 0.448 0.902 -0.126 0.115 RESID 64 (Y): -2.672 -0.131 1.612 -0.442 -1.835 -0.370 RESID 65 (S): -1.708 -0.289 -0.745 0.144 -0.825 -0.385 RESID 66 (A): 3.124 0.143 0.272 -0.790 -0.253 0.421 RESID 67 (M): 2.004 0.117 -0.603 -0.947 -0.170 -0.100 RESID 68 (R): 0.792 -0.442 -1.049 -0.616 0.419 -0.538 RESID 69 (D): 1.513 -0.296 -0.228 0.469 0.149 0.205 RESID 70 (Q): -1.236 0.065 0.460 -0.075 -0.371 0.342 RESID 71 (Y): 1.289 0.274 -0.030 -2.035 -1.006 0.232 RESID 72 (M): 3.129 -0.177 -0.871 -0.255 -0.045 0.795 RESID 73 (R): 1.956 -0.314 -0.112 1.339 -0.382 0.121 RESID 74 (T): 1.194 -0.210 0.047 0.323 -0.408 -0.028 RESID 75 (G): -0.250 ----- -1.355 2.608 ----- 0.281 RESID 76 (E): 2.969 0.155 0.694 -0.464 1.064 0.838 RESID 77 (G): -3.734 ----- -1.068 0.766 ----- 0.052 RESID 78 (F): 6.086 0.266 -0.127 -0.459 -0.928 0.038 RESID 79 (L): 3.835 -0.353 -0.467 0.021 -2.337 0.046 RESID 80 (C): -0.282 -0.473 -1.141 -1.204 -1.309 -0.298 RESID 81 (V): 4.604 -0.643 0.949 1.691 -1.388 0.162 RESID 82 (F): 3.006 -0.087 -2.328 -0.705 -2.434 0.900 RESID 83 (A): -3.991 0.373 0.534 -0.221 1.803 0.677 RESID 84 (I): -5.127 0.143 -2.616 -1.275 0.679 0.859 RESID 85 (N): 0.886 0.370 -0.396 -2.191 -0.397 -0.739 RESID 86 (N): 1.619 0.075 -0.239 -0.128 -0.599 0.404 RESID 87 (T): 5.877 -0.352 0.010 0.609 -0.749 0.579 RESID 88 (K): 4.879 0.167 -0.760 -0.445 -0.974 -0.011 RESID 89 (S): 0.080 -0.136 -0.442 0.319 0.227 0.230 RESID 90 (F): 5.425 -0.005 0.957 -0.848 1.172 -0.687 RESID 91 (E): 5.040 -0.259 1.064 -0.338 -0.434 0.780 RESID 92 (D): -2.061 0.130 -1.296 -0.798 0.599 0.699 RESID 93 (I): 3.873 -0.027 -0.385 -1.112 -2.003 -0.997 RESID 94 (H): -1.346 -0.161 0.349 0.498 0.172 0.344 RESID 95 (Q): -1.216 -0.176 0.902 0.525 0.229 -0.171 RESID 96 (Y): -0.308 -0.019 -0.245 1.702 -0.318 -0.930 RESID 97 (R): 1.488 -0.077 -0.311 0.156 -1.037 0.924 RESID 98 (E): 0.647 -0.114 0.131 -0.257 0.628 0.459 RESID 99 (Q): 2.511 -0.075 -0.707 0.322 -0.551 0.299 RESID 100 (I): 1.117 -0.133 -0.900 0.638 0.578 0.650 RESID 101 (K): -0.512 -0.231 0.212 0.252 0.236 0.287 RESID 102 (R): -0.570 0.074 1.194 -0.251 -0.149 0.396 RESID 103 (V): -0.027 0.087 -0.013 -0.304 -0.092 0.461 RESID 104 (K): -0.566 0.035 -0.815 -2.243 -1.817 -0.305 RESID 105 (D): 4.301 -0.078 -0.496 -0.883 0.627 0.132 RESID 106 (S): -1.931 -0.182 -0.743 0.005 0.447 -0.074 RESID 107 (D): -0.188 0.095 -0.110 -1.030 0.968 -0.281 RESID 108 (D): 0.678 -0.023 -1.186 -0.094 0.432 0.602 RESID 109 (V): 3.172 -0.339 ----- 1.159 1.465 0.049 RESID 110 (P): ----- -0.113 0.393 0.567 1.873 ----- RESID 111 (M): 4.538 0.328 -0.230 0.608 0.847 0.499 RESID 112 (V): 2.079 -0.154 -0.434 0.297 0.273 -0.102 RESID 113 (L): 1.496 -0.247 -1.771 0.670 0.763 0.808 RESID 114 (V): 2.070 0.110 -1.898 -0.179 1.673 0.110 RESID 115 (G): 3.029 ----- -1.464 1.598 ----- -0.992 RESID 116 (N): -1.405 0.839 -0.890 -1.190 1.272 0.761 RESID 117 (K): -5.601 0.276 1.126 -0.294 -0.893 -1.431 RESID 118 (C): -2.570 -0.092 -1.402 1.659 -1.305 0.842 RESID 119 (D): -1.106 -0.179 -0.090 -0.404 0.530 0.402 RESID 120 (L): 1.933 -0.228 -0.594 0.401 -1.497 0.463 RESID 121 (A): 1.783 -0.315 2.013 1.264 -0.335 -0.231 RESID 122 (A): 0.404 -0.006 -0.924 -0.559 -1.885 -0.077 RESID 123 (R): -2.255 -0.301 0.076 -0.384 3.130 -0.187 RESID 124 (T): -2.822 0.239 -1.315 -2.107 -0.360 0.333 RESID 125 (V): 0.960 0.148 0.446 -0.746 1.718 -0.226 RESID 126 (E): 0.909 0.082 0.810 -0.010 -0.071 0.708 RESID 127 (S): 6.039 -0.199 0.608 0.066 -0.722 0.605 RESID 128 (R): -1.154 -0.002 -0.579 0.125 0.223 0.110 RESID 129 (Q): -0.256 0.085 1.255 -0.091 0.627 -0.722 RESID 130 (A): 2.820 0.035 -1.444 0.094 0.704 -0.363 RESID 131 (Q): 1.720 -0.192 1.246 -0.528 -0.043 0.055 RESID 132 (D): 0.211 0.043 0.233 -0.258 0.294 0.432 RESID 133 (L): 5.308 0.241 0.569 0.557 0.112 0.107 RESID 134 (A): 1.528 -0.277 0.632 0.550 -0.276 0.772 RESID 135 (R): 1.826 0.108 1.480 0.381 -0.414 -0.125 RESID 136 (S): 4.637 0.069 -0.056 0.635 -0.921 0.150 RESID 137 (Y): 2.387 0.439 -0.510 -2.879 -0.337 -0.380 RESID 138 (G): 4.417 ----- 0.579 0.767 ----- 0.596 RESID 139 (I): -2.673 0.529 ----- 0.658 -0.276 0.371 RESID 140 (P): ----- 0.141 -0.764 -0.020 0.383 ----- RESID 141 (Y): 0.320 0.521 -0.041 -1.110 1.159 -0.128 RESID 142 (I): 3.266 -0.250 -1.524 -0.251 1.421 0.422 RESID 143 (E): 1.029 0.210 0.586 0.227 -1.676 -0.742 RESID 144 (T): -0.732 -0.249 3.224 -0.476 1.929 -0.070 RESID 145 (S): -1.934 -0.233 2.148 0.556 -1.703 0.589 RESID 146 (A): 4.877 -0.318 -1.787 -0.080 -0.367 0.489 RESID 147 (K): -0.270 -1.000 -1.319 0.046 1.565 -0.608 RESID 148 (T): -2.758 -0.041 1.233 -0.925 0.372 -0.036 RESID 149 (R): -0.989 -0.505 1.480 2.777 2.063 0.015 RESID 150 (Q): 3.716 -0.393 1.262 2.189 -1.805 0.248 RESID 151 (G): 2.173 ----- -1.252 0.640 ----- -0.080 RESID 152 (V): 2.651 -0.361 -0.649 1.813 0.041 -1.091 RESID 153 (E): 0.006 -0.696 -1.230 -0.085 0.516 -0.369 RESID 154 (D): -1.709 -0.138 1.179 0.224 -0.490 0.062 RESID 155 (A): 2.849 -0.267 -2.268 1.409 -0.998 0.952 RESID 156 (F): -4.182 -0.255 -0.442 0.782 0.673 -0.528 RESID 157 (Y): 2.117 0.156 1.009 -1.957 -2.220 0.694 RESID 158 (T): 2.808 -0.083 -0.593 1.346 -0.483 0.635 RESID 159 (L): 0.756 -0.236 -0.721 0.090 -0.753 -0.601 RESID 160 (V): 1.398 -0.219 -0.644 0.766 0.211 0.082 RESID 161 (R): 1.253 -0.194 0.076 1.445 -0.626 0.426 RESID 162 (E): -0.693 -0.033 0.389 -0.611 0.959 0.561 RESID 163 (I): 2.955 0.018 1.318 1.012 0.578 -0.218 RESID 164 (R): 4.208 0.104 0.188 0.695 0.934 0.909 RESID 165 (Q): -0.764 -0.189 0.830 1.323 0.507 0.103 DATA CS_STAT_INFO N RMS: 2.985 ppm Count: 161 Average Difference: -1.398 +/- 2.646 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 175 Average Difference: 0.005 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 1.103 ppm Count: 161 Average Difference: 0.100 +/- 1.102 ppm DATA CS_STAT_INFO CA RMS: 1.031 ppm Count: 163 Average Difference: -0.033 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 1.172 ppm Count: 153 Average Difference: -0.100 +/- 1.171 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 161 Average Difference: -0.165 +/- 0.527 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (T): N 124.188 124.188 117.962 6.226 RESID 2 (T): HA 3.983 3.983 4.408 -0.425 RESID 2 (T): C 171.971 171.971 173.226 -1.255 RESID 2 (T): CA 63.551 63.551 61.825 1.726 RESID 2 (T): CB 69.619 69.619 70.011 -0.392 RESID 2 (T): H 8.667 8.667 8.386 0.281 RESID 3 (E): N 127.895 127.895 126.420 1.475 RESID 3 (E): HA 5.280 5.280 4.400 0.880 RESID 3 (E): C 175.089 175.089 175.076 0.013 RESID 3 (E): CA 53.636 53.636 55.644 -2.008 RESID 3 (E): CB 32.029 32.029 30.763 1.266 RESID 3 (E): H 8.316 8.316 8.496 -0.180 RESID 4 (Y): N 123.375 123.375 124.859 -1.484 RESID 4 (Y): HA 5.131 5.131 4.702 0.429 RESID 4 (Y): C 174.621 174.621 175.308 -0.687 RESID 4 (Y): CA 56.649 56.649 56.810 -0.161 RESID 4 (Y): CB 41.323 41.323 41.725 -0.402 RESID 4 (Y): H 8.739 8.739 7.854 0.885 RESID 5 (K): N 125.147 125.147 122.766 2.381 RESID 5 (K): HA 5.168 5.168 4.717 0.451 RESID 5 (K): C 175.291 175.291 174.800 0.491 RESID 5 (K): CA 55.145 55.145 55.514 -0.369 RESID 5 (K): CB 32.225 32.225 33.439 -1.214 RESID 5 (K): H 9.142 9.142 8.684 0.458 RESID 6 (L): N 127.306 127.306 126.352 0.954 RESID 6 (L): HA 4.970 4.970 4.401 0.569 RESID 6 (L): C 175.298 175.298 174.706 0.592 RESID 6 (L): CA 52.743 52.743 54.045 -1.302 RESID 6 (L): CB 43.063 43.063 42.549 0.514 RESID 6 (L): H 9.150 9.150 8.855 0.295 RESID 7 (V): N 123.170 123.170 126.797 -3.627 RESID 7 (V): HA 4.827 4.827 4.174 0.653 RESID 7 (V): C 174.230 174.230 175.331 -1.101 RESID 7 (V): CB 34.048 34.048 30.723 3.325 RESID 7 (V): H 8.113 8.113 7.865 0.248 RESID 8 (V): N 129.854 129.854 128.818 1.036 RESID 8 (V): HA 4.669 4.669 4.374 0.295 RESID 8 (V): C 175.377 175.377 175.998 -0.621 RESID 8 (V): CA 61.935 61.935 62.496 -0.561 RESID 8 (V): CB 32.496 32.496 31.611 0.884 RESID 8 (V): H 8.707 8.707 7.756 0.951 RESID 9 (V): N 121.835 121.835 116.871 4.964 RESID 9 (V): HA 4.616 4.616 4.611 0.005 RESID 9 (V): C 172.824 172.824 174.436 -1.612 RESID 9 (V): CA 58.963 58.963 59.664 -0.701 RESID 9 (V): CB 35.405 35.405 35.261 0.144 RESID 9 (V): H 9.107 9.107 8.881 0.226 RESID 10 (G): N 109.233 109.233 104.981 4.252 RESID 10 (G): C 172.504 172.504 172.676 -0.172 RESID 10 (G): CA 43.848 43.848 44.164 -0.316 RESID 10 (G): H 7.394 7.394 7.427 -0.033 RESID 11 (A): N 123.120 123.120 122.620 0.500 RESID 11 (A): HA 4.547 4.547 4.431 0.116 RESID 11 (A): C 177.371 177.371 178.712 -1.341 RESID 11 (A): CA 52.236 52.236 52.528 -0.292 RESID 11 (A): CB 19.807 19.807 19.596 0.211 RESID 11 (A): H 9.054 9.054 8.503 0.551 RESID 12 (G): N 107.391 107.391 108.659 -1.268 RESID 12 (G): C 176.858 176.858 175.605 1.253 RESID 12 (G): CA 46.465 46.465 46.680 -0.215 RESID 12 (G): H 8.694 8.694 9.062 -0.368 RESID 13 (G): N 114.596 114.596 108.347 6.249 RESID 13 (G): C 174.661 174.661 174.108 0.553 RESID 13 (G): CA 46.545 46.545 44.629 1.916 RESID 13 (G): H 8.916 8.916 8.441 0.475 RESID 14 (V): N 113.376 113.376 114.663 -1.287 RESID 14 (V): HA 4.008 4.008 4.479 -0.471 RESID 14 (V): C 174.469 174.469 175.295 -0.826 RESID 14 (V): CA 62.825 62.825 60.116 2.709 RESID 14 (V): CB 31.740 31.740 32.849 -1.109 RESID 14 (V): H 7.427 7.427 7.370 0.057 RESID 15 (G): N 109.392 109.392 108.098 1.294 RESID 15 (G): C 173.254 173.254 175.440 -2.186 RESID 15 (G): CA 45.708 45.708 46.065 -0.357 RESID 15 (G): H 8.388 8.388 8.072 0.316 RESID 16 (K): N 124.844 124.844 119.862 4.982 RESID 16 (K): HA 3.537 3.537 3.882 -0.345 RESID 16 (K): C 179.106 179.106 177.525 1.581 RESID 16 (K): CA 60.990 60.990 59.584 1.406 RESID 16 (K): CB 29.967 29.967 31.848 -1.881 RESID 16 (K): H 9.097 9.097 8.236 0.861 RESID 17 (S): N 121.228 121.228 115.201 6.027 RESID 17 (S): HA 4.292 4.292 4.173 0.119 RESID 17 (S): C 175.697 175.697 176.167 -0.470 RESID 17 (S): CA 61.346 61.346 61.895 -0.549 RESID 17 (S): CB 61.337 61.337 62.609 -1.272 RESID 17 (S): H 9.546 9.546 8.469 1.077 RESID 18 (A): N 126.557 126.557 124.615 1.942 RESID 18 (A): HA 3.946 3.946 3.728 0.218 RESID 18 (A): C 181.834 181.834 179.518 2.316 RESID 18 (A): CA 54.587 54.587 54.514 0.073 RESID 18 (A): CB 18.539 18.539 17.977 0.562 RESID 18 (A): H 9.189 9.189 7.204 1.985 RESID 19 (L): N 121.712 121.712 118.906 2.806 RESID 19 (L): HA 3.878 3.878 3.819 0.059 RESID 19 (L): C 177.485 177.485 179.357 -1.872 RESID 19 (L): CA 58.729 58.729 58.213 0.516 RESID 19 (L): CB 43.227 43.227 41.479 1.748 RESID 19 (L): H 8.817 8.817 7.747 1.070 RESID 20 (T): N 118.148 118.148 116.013 2.135 RESID 20 (T): HA 3.401 3.401 3.782 -0.381 RESID 20 (T): C 175.714 175.714 176.784 -1.070 RESID 20 (T): CA 68.122 68.122 66.766 1.356 RESID 20 (T): CB 68.196 68.196 68.741 -0.545 RESID 20 (T): H 7.517 7.517 8.051 -0.534 RESID 21 (I): N 121.987 121.987 119.556 2.431 RESID 21 (I): HA 3.302 3.302 3.306 -0.004 RESID 21 (I): C 175.380 175.380 177.845 -2.465 RESID 21 (I): CA 64.278 64.278 62.964 1.314 RESID 21 (I): CB 36.758 36.758 35.459 1.299 RESID 21 (I): H 8.950 8.950 7.600 1.350 RESID 22 (Q): N 121.898 121.898 118.957 2.941 RESID 22 (Q): HA 4.334 4.334 4.077 0.257 RESID 22 (Q): C 179.058 179.058 178.890 0.168 RESID 22 (Q): CA 58.796 58.796 58.176 0.620 RESID 22 (Q): CB 29.752 29.752 28.507 1.245 RESID 22 (Q): H 8.094 8.094 8.052 0.042 RESID 23 (L): N 121.426 121.426 120.242 1.184 RESID 23 (L): HA 3.765 3.765 4.051 -0.286 RESID 23 (L): C 178.155 178.155 177.200 0.955 RESID 23 (L): CA 58.304 58.304 56.444 1.860 RESID 23 (L): CB 40.637 40.637 41.881 -1.244 RESID 23 (L): H 7.746 7.746 8.111 -0.365 RESID 24 (I): N 115.325 115.325 117.571 -2.246 RESID 24 (I): HA 3.697 3.697 3.914 -0.217 RESID 24 (I): C 177.421 177.421 177.062 0.359 RESID 24 (I): CA 62.050 62.050 62.396 -0.346 RESID 24 (I): CB 37.183 37.183 37.849 -0.666 RESID 24 (I): H 8.115 8.115 7.165 0.950 RESID 25 (Q): N 117.213 117.213 116.326 0.887 RESID 25 (Q): HA 4.539 4.539 4.162 0.377 RESID 25 (Q): C 176.149 176.149 175.879 0.270 RESID 25 (Q): CA 55.234 55.234 56.214 -0.980 RESID 25 (Q): CB 30.184 30.184 30.168 0.017 RESID 25 (Q): H 8.887 8.887 7.778 1.109 RESID 26 (N): N 117.820 117.820 115.592 2.228 RESID 26 (N): HA 4.807 4.807 4.483 0.324 RESID 26 (N): C 174.051 174.051 173.220 0.831 RESID 26 (N): CA 54.310 54.310 54.062 0.248 RESID 26 (N): CB 37.184 37.184 36.724 0.459 RESID 26 (N): H 7.982 7.982 8.257 -0.275 RESID 27 (H): N 112.968 112.968 112.593 0.375 RESID 27 (H): HA 4.889 4.889 4.652 0.237 RESID 27 (H): C 172.514 172.514 173.035 -0.521 RESID 27 (H): CA 54.314 54.314 54.745 -0.431 RESID 27 (H): CB 32.616 32.616 30.512 2.104 RESID 27 (H): H 6.804 6.804 7.106 -0.302 RESID 28 (F): N 123.605 123.605 122.618 0.987 RESID 28 (F): HA 4.914 4.914 4.421 0.493 RESID 28 (F): C 174.641 174.641 175.383 -0.742 RESID 28 (F): CA 55.754 55.754 58.476 -2.722 RESID 28 (F): CB 40.573 40.573 40.105 0.468 RESID 28 (F): H 8.462 8.462 8.345 0.117 RESID 29 (V): N 126.695 126.695 126.195 0.500 RESID 29 (V): HA 3.911 3.911 3.902 0.009 RESID 29 (V): C 173.764 173.764 175.248 -1.484 RESID 29 (V): CA 61.275 61.275 64.139 -2.864 RESID 29 (V): CB 33.154 33.154 31.915 1.239 RESID 29 (V): H 7.537 7.537 7.879 -0.342 RESID 30 (D): N 123.271 123.271 123.212 0.059 RESID 30 (D): HA 4.185 4.185 4.756 -0.571 RESID 30 (D): C 176.129 176.129 174.964 1.165 RESID 30 (D): CA 54.662 54.662 54.875 -0.213 RESID 30 (D): CB 41.323 41.323 41.595 -0.272 RESID 30 (D): H 7.618 7.618 8.872 -1.254 RESID 31 (E): N 119.730 119.730 118.718 1.012 RESID 31 (E): HA 4.262 4.262 4.657 -0.395 RESID 31 (E): C 174.901 174.901 175.547 -0.646 RESID 31 (E): CA 56.137 56.137 56.085 0.052 RESID 31 (E): CB 30.459 30.459 29.841 0.618 RESID 31 (E): H 7.857 7.857 8.499 -0.642 RESID 32 (Y): N 123.296 123.296 119.674 3.622 RESID 32 (Y): HA 4.486 4.486 4.912 -0.426 RESID 32 (Y): C 174.370 174.370 174.629 -0.259 RESID 32 (Y): CA 57.511 57.511 56.770 0.741 RESID 32 (Y): CB 39.199 39.199 39.837 -0.638 RESID 32 (Y): H 8.244 8.244 8.068 0.176 RESID 33 (D): N 127.452 127.452 121.700 5.752 RESID 33 (D): HA 4.891 4.891 4.415 0.476 RESID 33 (D): CA 51.207 51.207 52.424 -1.217 RESID 33 (D): CB 41.837 41.837 40.386 1.451 RESID 33 (D): H 8.158 8.158 8.273 -0.115 RESID 34 (P): HA 4.405 4.405 4.031 0.374 RESID 34 (P): C 176.938 176.938 176.931 0.007 RESID 34 (P): CA 63.068 63.068 63.957 -0.889 RESID 34 (P): CB 32.089 32.089 32.096 -0.007 RESID 35 (S): N 117.575 117.575 114.683 2.892 RESID 35 (S): HA 4.433 4.433 4.712 -0.279 RESID 35 (S): C 174.777 174.777 173.823 0.954 RESID 35 (S): CA 58.346 58.346 58.090 0.256 RESID 35 (S): CB 63.704 63.704 64.192 -0.488 RESID 35 (S): H 8.495 8.495 7.798 0.697 RESID 36 (I): N 123.018 123.018 120.192 2.826 RESID 36 (I): HA 4.219 4.219 4.535 -0.316 RESID 36 (I): C 175.966 175.966 173.403 2.563 RESID 36 (I): CA 61.665 61.665 60.620 1.046 RESID 36 (I): CB 38.745 38.745 39.760 -1.015 RESID 36 (I): H 7.919 7.919 7.803 0.116 RESID 37 (E): N 124.699 124.699 117.545 7.154 RESID 37 (E): HA 4.381 4.381 4.406 -0.025 RESID 37 (E): C 179.069 179.069 175.887 3.182 RESID 37 (E): CA 56.223 56.223 55.424 0.799 RESID 37 (E): CB 30.616 30.616 30.846 -0.230 RESID 37 (E): H 8.201 8.201 8.467 -0.266 RESID 38 (D): N 121.902 121.902 121.628 0.274 RESID 38 (D): HA 4.622 4.622 4.486 0.136 RESID 38 (D): C 174.634 174.634 175.234 -0.600 RESID 38 (D): CA 54.095 54.095 53.815 0.280 RESID 38 (D): CB 41.837 41.837 38.990 2.847 RESID 38 (D): H 8.094 8.094 8.238 -0.144 RESID 39 (S): N 114.779 114.779 114.601 0.178 RESID 39 (S): HA 4.923 4.923 4.149 0.774 RESID 39 (S): C 173.339 173.339 174.121 -0.782 RESID 39 (S): CA 57.023 57.023 58.934 -1.911 RESID 39 (S): CB 64.751 64.751 63.858 0.893 RESID 39 (S): H 7.792 7.792 7.801 -0.009 RESID 40 (Y): N 124.235 124.235 122.732 1.503 RESID 40 (Y): HA 4.662 4.662 4.564 0.098 RESID 40 (Y): C 173.910 173.910 175.294 -1.384 RESID 40 (Y): CA 56.944 56.944 57.494 -0.550 RESID 40 (Y): CB 41.323 41.323 40.349 0.974 RESID 40 (Y): H 8.976 8.976 7.882 1.094 RESID 41 (R): N 121.906 121.906 119.283 2.623 RESID 41 (R): HA 5.802 5.802 4.846 0.956 RESID 41 (R): C 176.150 176.150 174.857 1.293 RESID 41 (R): CA 54.129 54.129 55.512 -1.383 RESID 41 (R): CB 34.105 34.105 32.279 1.826 RESID 41 (R): H 8.238 8.238 8.654 -0.416 RESID 42 (K): N 123.924 123.924 125.074 -1.150 RESID 42 (K): HA 4.508 4.508 4.581 -0.073 RESID 42 (K): C 173.710 173.710 174.960 -1.250 RESID 42 (K): CA 55.651 55.651 54.740 0.911 RESID 42 (K): CB 38.139 38.139 35.616 2.523 RESID 42 (K): H 8.705 8.705 8.248 0.457 RESID 43 (Q): N 130.301 130.301 126.937 3.364 RESID 43 (Q): HA 5.230 5.230 4.506 0.724 RESID 43 (Q): C 175.254 175.254 175.097 0.157 RESID 43 (Q): CA 55.496 55.496 55.969 -0.473 RESID 43 (Q): CB 29.892 29.892 29.759 0.133 RESID 43 (Q): H 8.897 8.897 8.658 0.239 RESID 44 (V): N 122.354 122.354 120.450 1.904 RESID 44 (V): HA 4.772 4.772 4.658 0.114 RESID 44 (V): C 173.116 173.116 173.534 -0.418 RESID 44 (V): CA 59.238 59.238 59.347 -0.109 RESID 44 (V): CB 35.888 35.888 35.748 0.140 RESID 44 (V): H 9.104 9.104 8.964 0.140 RESID 45 (V): N 122.385 122.385 120.556 1.829 RESID 45 (V): HA 4.462 4.462 4.412 0.050 RESID 45 (V): C 175.450 175.450 175.463 -0.013 RESID 45 (V): CA 61.832 61.832 61.731 0.101 RESID 45 (V): CB 32.228 32.228 31.556 0.672 RESID 45 (V): H 8.100 8.100 8.405 -0.305 RESID 46 (I): N 126.953 126.953 128.973 -2.020 RESID 46 (I): HA 3.995 3.995 3.961 0.034 RESID 46 (I): C 176.424 176.424 175.823 0.601 RESID 46 (I): CA 60.343 60.343 60.212 0.130 RESID 46 (I): CB 40.096 40.096 36.441 3.655 RESID 46 (I): H 8.118 8.118 8.921 -0.802 RESID 47 (D): N 132.206 132.206 125.690 6.516 RESID 47 (D): HA 4.267 4.267 4.291 -0.024 RESID 47 (D): C 176.121 176.121 176.185 -0.064 RESID 47 (D): CA 55.267 55.267 55.229 0.038 RESID 47 (D): CB 39.203 39.203 39.372 -0.169 RESID 47 (D): H 9.605 9.605 9.005 0.600 RESID 48 (G): N 104.275 104.275 103.953 0.322 RESID 48 (G): C 173.219 173.219 173.955 -0.736 RESID 48 (G): CA 45.318 45.318 44.913 0.404 RESID 48 (G): H 8.332 8.332 8.301 0.031 RESID 49 (E): N 123.384 123.384 124.408 -1.024 RESID 49 (E): HA 4.691 4.691 4.377 0.314 RESID 49 (E): C 175.614 175.614 175.767 -0.153 RESID 49 (E): CA 54.719 54.719 55.038 -0.319 RESID 49 (E): CB 31.803 31.803 30.262 1.541 RESID 49 (E): H 7.684 7.684 7.840 -0.156 RESID 50 (T): N 127.153 127.153 123.652 3.501 RESID 50 (T): HA 4.727 4.727 4.850 -0.123 RESID 50 (T): C 173.530 173.530 173.884 -0.354 RESID 50 (T): CA 63.521 63.521 63.735 -0.214 RESID 50 (T): CB 68.478 68.478 69.406 -0.928 RESID 50 (T): H 8.951 8.951 8.551 0.400 RESID 51 (C): N 124.835 124.835 123.728 1.107 RESID 51 (C): HA 5.086 5.086 4.862 0.224 RESID 51 (C): C 170.937 170.937 173.286 -2.349 RESID 51 (C): CA 56.423 56.423 57.722 -1.299 RESID 51 (C): CB 31.549 31.549 31.733 -0.184 RESID 51 (C): H 9.424 9.424 9.187 0.237 RESID 52 (L): N 123.111 123.111 123.373 -0.262 RESID 52 (L): HA 4.943 4.943 4.415 0.528 RESID 52 (L): C 175.044 175.044 175.821 -0.777 RESID 52 (L): CA 53.372 53.372 55.217 -1.845 RESID 52 (L): CB 44.304 44.304 43.277 1.027 RESID 52 (L): H 8.803 8.803 9.066 -0.263 RESID 53 (L): N 124.540 124.540 124.172 0.368 RESID 53 (L): HA 4.888 4.888 4.628 0.260 RESID 53 (L): C 174.358 174.358 175.195 -0.837 RESID 53 (L): CA 53.490 53.490 53.726 -0.236 RESID 53 (L): CB 42.195 42.195 42.451 -0.256 RESID 53 (L): H 9.054 9.054 8.565 0.489 RESID 54 (D): N 126.666 126.666 126.060 0.606 RESID 54 (D): HA 5.225 5.225 5.093 0.132 RESID 54 (D): C 174.846 174.846 175.256 -0.410 RESID 54 (D): CA 53.040 53.040 52.577 0.463 RESID 54 (D): CB 42.622 42.622 41.356 1.266 RESID 54 (D): H 8.739 8.739 8.238 0.501 RESID 55 (I): N 125.100 125.100 125.659 -0.559 RESID 55 (I): HA 4.690 4.690 4.091 0.599 RESID 55 (I): C 174.745 174.745 175.060 -0.315 RESID 55 (I): CA 60.331 60.331 59.125 1.206 RESID 55 (I): CB 39.682 39.682 36.407 3.276 RESID 55 (I): H 9.115 9.115 8.044 1.071 RESID 56 (L): N 131.208 131.208 129.557 1.651 RESID 56 (L): HA 4.667 4.667 4.434 0.233 RESID 56 (L): C 174.063 174.063 174.984 -0.921 RESID 56 (L): CA 53.795 53.795 54.358 -0.562 RESID 56 (L): CB 42.256 42.256 43.994 -1.738 RESID 56 (L): H 9.014 9.014 8.879 0.136 RESID 57 (D): N 128.415 128.415 123.912 4.503 RESID 57 (D): HA 4.783 4.783 4.792 -0.009 RESID 57 (D): C 176.341 176.341 175.645 0.696 RESID 57 (D): CA 52.988 52.988 52.406 0.582 RESID 57 (D): CB 41.837 41.837 41.645 0.193 RESID 57 (D): H 8.657 8.657 8.417 0.240 RESID 58 (T): N 114.950 114.950 115.442 -0.492 RESID 58 (T): HA 4.425 4.425 4.198 0.227 RESID 58 (T): C 172.734 172.734 174.307 -1.573 RESID 58 (T): CA 61.488 61.488 61.560 -0.072 RESID 58 (T): CB 71.398 71.398 69.918 1.480 RESID 58 (T): H 7.369 7.369 7.928 -0.558 RESID 59 (A): N 123.940 123.940 120.804 3.136 RESID 59 (A): HA 4.764 4.764 4.675 0.089 RESID 59 (A): C 179.480 179.480 176.372 3.108 RESID 59 (A): CA 51.422 51.422 50.713 0.709 RESID 59 (A): CB 20.796 20.796 21.208 -0.412 RESID 59 (A): H 8.329 8.329 7.848 0.481 RESID 60 (G): N 112.527 112.527 106.460 6.067 RESID 60 (G): C 174.938 174.938 175.016 -0.078 RESID 60 (G): CA 46.057 46.057 45.477 0.580 RESID 60 (G): H 9.397 9.397 8.512 0.885 RESID 61 (Q): N 120.877 120.877 116.383 4.494 RESID 61 (Q): HA 4.422 4.422 4.716 -0.294 RESID 61 (Q): C 176.298 176.298 175.068 1.230 RESID 61 (Q): CA 56.355 56.355 55.921 0.434 RESID 61 (Q): CB 29.438 29.438 29.268 0.170 RESID 61 (Q): H 8.237 8.237 7.962 0.275 RESID 62 (E): N 123.751 123.751 119.786 3.965 RESID 62 (E): HA 4.208 4.208 4.287 -0.079 RESID 62 (E): C 177.032 177.032 174.693 2.339 RESID 62 (E): CA 57.801 57.801 56.767 1.034 RESID 62 (E): CB 29.834 29.834 30.931 -1.097 RESID 62 (E): H 8.738 8.738 8.499 0.239 RESID 63 (E): N 121.861 121.861 121.460 0.401 RESID 63 (E): HA 4.228 4.228 4.193 0.035 RESID 63 (E): C 176.145 176.145 174.910 1.235 RESID 63 (E): CA 57.026 57.026 56.242 0.784 RESID 63 (E): CB 30.231 30.231 27.988 2.243 RESID 63 (E): H 8.607 8.607 8.509 0.098 RESID 64 (Y): N 121.801 121.801 120.158 1.643 RESID 64 (Y): HA 4.587 4.587 5.011 -0.424 RESID 64 (Y): C 175.965 175.965 175.657 0.308 RESID 64 (Y): CA 58.160 58.160 55.820 2.340 RESID 64 (Y): CB 38.288 38.288 40.918 -2.630 RESID 64 (Y): H 8.225 8.225 7.435 0.790 RESID 65 (S): N 120.137 120.137 118.411 1.726 RESID 65 (S): HA 4.269 4.269 3.965 0.304 RESID 65 (S): C 174.912 174.912 175.747 -0.835 RESID 65 (S): CA 58.755 58.755 61.021 -2.266 RESID 65 (S): CB 63.755 63.755 62.740 1.015 RESID 65 (S): H 7.884 7.884 9.084 -1.200 RESID 66 (A): N 127.848 127.848 123.797 4.051 RESID 66 (A): HA 4.193 4.193 3.956 0.237 RESID 66 (A): C 179.820 179.820 179.123 0.697 RESID 66 (A): CA 54.595 54.595 55.029 -0.434 RESID 66 (A): CB 18.264 18.264 18.526 -0.263 RESID 66 (A): H 8.706 8.706 8.188 0.518 RESID 67 (M): N 118.448 118.448 116.647 1.801 RESID 67 (M): HA 4.271 4.271 4.270 0.001 RESID 67 (M): C 177.098 177.098 177.921 -0.823 RESID 67 (M): CA 56.915 56.915 56.831 0.084 RESID 67 (M): CB 32.031 32.031 32.239 -0.208 RESID 67 (M): H 8.007 8.007 7.755 0.252 RESID 68 (R): N 121.351 121.351 119.094 2.257 RESID 68 (R): HA 3.793 3.793 4.105 -0.312 RESID 68 (R): C 177.730 177.730 177.636 0.094 RESID 68 (R): CA 59.093 59.093 59.294 -0.201 RESID 68 (R): CB 30.118 30.118 29.753 0.365 RESID 68 (R): H 7.761 7.761 8.123 -0.362 RESID 69 (D): N 119.938 119.938 118.499 1.439 RESID 69 (D): HA 4.286 4.286 4.501 -0.215 RESID 69 (D): C 177.998 177.998 177.767 0.231 RESID 69 (D): CA 57.555 57.555 57.240 0.315 RESID 69 (D): CB 40.401 40.401 40.862 -0.461 RESID 69 (D): H 8.077 8.077 8.163 -0.086 RESID 70 (Q): N 119.151 119.151 119.288 -0.137 RESID 70 (Q): HA 4.050 4.050 4.013 0.037 RESID 70 (Q): C 178.837 178.837 177.945 0.892 RESID 70 (Q): CA 58.920 58.920 58.489 0.431 RESID 70 (Q): CB 28.063 28.063 28.286 -0.223 RESID 70 (Q): H 7.789 7.789 7.446 0.343 RESID 71 (Y): N 119.847 119.847 118.709 1.138 RESID 71 (Y): HA 4.548 4.548 4.510 0.038 RESID 71 (Y): C 178.680 178.680 178.400 0.280 RESID 71 (Y): CA 58.785 58.785 59.206 -0.421 RESID 71 (Y): CB 36.986 36.986 37.959 -0.973 RESID 71 (Y): H 8.131 8.131 7.119 1.012 RESID 72 (M): N 119.987 119.987 116.901 3.086 RESID 72 (M): HA 4.402 4.402 4.535 -0.133 RESID 72 (M): C 177.008 177.008 177.700 -0.692 RESID 72 (M): CA 59.028 59.028 59.715 -0.687 RESID 72 (M): CB 32.709 32.709 32.361 0.348 RESID 72 (M): H 8.380 8.380 7.634 0.746 RESID 73 (R): N 117.792 117.792 114.814 2.978 RESID 73 (R): HA 3.914 3.914 4.268 -0.354 RESID 73 (R): C 178.169 178.169 177.961 0.208 RESID 73 (R): CA 59.493 59.493 57.749 1.744 RESID 73 (R): CB 30.100 30.100 30.714 -0.614 RESID 73 (R): H 7.992 7.992 7.701 0.291 RESID 74 (T): N 110.012 110.012 109.997 0.015 RESID 74 (T): HA 4.242 4.242 4.511 -0.269 RESID 74 (T): C 175.640 175.640 175.417 0.223 RESID 74 (T): CA 62.863 62.863 62.611 0.252 RESID 74 (T): CB 69.808 69.808 70.720 -0.912 RESID 74 (T): H 7.718 7.718 7.874 -0.156 RESID 75 (G): N 109.297 109.297 109.941 -0.644 RESID 75 (G): C 172.419 172.419 173.435 -1.016 RESID 75 (G): CA 46.504 46.504 44.183 2.321 RESID 75 (G): H 7.852 7.852 8.188 -0.336 RESID 76 (E): N 122.399 122.399 120.868 1.531 RESID 76 (E): HA 4.523 4.523 4.319 0.204 RESID 76 (E): C 176.409 176.409 175.823 0.586 RESID 76 (E): CA 56.469 56.469 57.471 -1.002 RESID 76 (E): CB 32.049 32.049 30.896 1.153 RESID 76 (E): H 8.879 8.879 7.894 0.985 RESID 77 (G): N 102.282 102.282 105.646 -3.364 RESID 77 (G): C 170.803 170.803 171.783 -0.980 RESID 77 (G): CA 45.453 45.453 44.957 0.496 RESID 77 (G): H 7.192 7.192 7.250 -0.058 RESID 78 (F): N 122.648 122.648 116.218 6.430 RESID 78 (F): HA 5.448 5.448 5.328 0.120 RESID 78 (F): C 173.734 173.734 173.876 -0.142 RESID 78 (F): CA 57.065 57.065 57.194 -0.129 RESID 78 (F): CB 42.997 42.997 44.126 -1.129 RESID 78 (F): H 8.224 8.224 8.223 0.001 RESID 79 (L): N 127.298 127.298 122.291 5.007 RESID 79 (L): HA 4.690 4.690 5.139 -0.449 RESID 79 (L): C 174.690 174.690 175.037 -0.347 RESID 79 (L): CA 53.981 53.981 54.087 -0.106 RESID 79 (L): CB 43.058 43.058 46.160 -3.102 RESID 79 (L): H 9.189 9.189 9.038 0.151 RESID 80 (C): N 125.581 125.581 126.257 -0.676 RESID 80 (C): HA 4.689 4.689 4.523 0.166 RESID 80 (C): C 172.664 172.664 173.565 -0.901 RESID 80 (C): CA 57.767 57.767 58.568 -0.801 RESID 80 (C): CB 27.397 27.397 27.733 -0.336 RESID 80 (C): H 8.720 8.720 9.406 -0.686 RESID 81 (V): N 127.252 127.252 127.298 -0.046 RESID 81 (V): HA 4.983 4.983 4.632 0.351 RESID 81 (V): C 175.119 175.119 175.069 0.050 RESID 81 (V): CA 61.275 61.275 62.046 -0.771 RESID 81 (V): CB 33.407 33.407 31.991 1.417 RESID 81 (V): H 9.028 9.028 8.021 1.007 RESID 82 (F): N 125.157 125.157 127.890 -2.733 RESID 82 (F): HA 4.992 4.992 5.242 -0.250 RESID 82 (F): C 171.162 171.162 172.772 -1.610 RESID 82 (F): CA 55.349 55.349 54.733 0.616 RESID 82 (F): CB 40.430 40.430 43.131 -2.701 RESID 82 (F): H 9.306 9.306 9.121 0.185 RESID 83 (A): N 122.321 122.321 122.963 -0.642 RESID 83 (A): HA 5.082 5.082 4.536 0.546 RESID 83 (A): C 179.267 179.267 178.328 0.939 RESID 83 (A): CA 49.635 49.635 48.931 0.704 RESID 83 (A): CB 21.739 21.739 20.359 1.380 RESID 83 (A): H 8.692 8.692 8.331 0.361 RESID 84 (I): N 114.459 114.459 119.971 -5.512 RESID 84 (I): HA 4.054 4.054 3.613 0.441 RESID 84 (I): C 174.164 174.164 176.204 -2.040 RESID 84 (I): CA 63.169 63.169 64.139 -0.970 RESID 84 (I): CB 38.174 38.174 37.616 0.558 RESID 84 (I): H 8.461 8.461 7.374 1.087 RESID 85 (N): N 118.240 118.240 116.266 1.974 RESID 85 (N): HA 5.049 5.049 4.568 0.481 RESID 85 (N): C 174.583 174.583 174.579 0.004 RESID 85 (N): CA 52.161 52.161 53.599 -1.438 RESID 85 (N): CB 38.132 38.132 38.519 -0.387 RESID 85 (N): H 7.906 7.906 8.522 -0.616 RESID 86 (N): N 120.345 120.345 119.519 0.826 RESID 86 (N): HA 5.080 5.080 5.068 0.012 RESID 86 (N): C 175.090 175.090 174.885 0.205 RESID 86 (N): CA 52.041 52.041 52.356 -0.315 RESID 86 (N): CB 39.203 39.203 40.214 -1.011 RESID 86 (N): H 7.931 7.931 7.635 0.296 RESID 87 (T): N 125.665 125.665 120.423 5.242 RESID 87 (T): HA 3.772 3.772 4.156 -0.384 RESID 87 (T): C 176.012 176.012 176.195 -0.183 RESID 87 (T): CA 66.753 66.753 66.950 -0.197 RESID 87 (T): CB 68.400 68.400 69.041 -0.641 RESID 87 (T): H 9.272 9.272 8.906 0.366 RESID 88 (K): N 125.404 125.404 120.964 4.440 RESID 88 (K): HA 4.186 4.186 4.128 0.058 RESID 88 (K): C 178.027 178.027 178.825 -0.798 RESID 88 (K): CA 59.359 59.359 60.049 -0.690 RESID 88 (K): CB 31.292 31.292 32.092 -0.800 RESID 88 (K): H 8.456 8.456 8.454 0.002 RESID 89 (S): N 115.491 115.491 115.522 -0.031 RESID 89 (S): HA 4.188 4.188 4.492 -0.304 RESID 89 (S): C 175.751 175.751 176.641 -0.890 RESID 89 (S): CA 61.751 61.751 61.493 0.258 RESID 89 (S): CB 63.530 63.530 62.505 1.025 RESID 89 (S): H 7.970 7.970 7.736 0.234 RESID 90 (F): N 125.899 125.899 123.619 2.280 RESID 90 (F): HA 4.037 4.037 4.253 -0.216 RESID 90 (F): C 177.267 177.267 177.055 0.212 RESID 90 (F): CA 59.688 59.688 60.758 -1.070 RESID 90 (F): CB 40.175 40.175 39.058 1.117 RESID 90 (F): H 7.419 7.419 7.916 -0.497 RESID 91 (E): N 122.834 122.834 117.370 5.464 RESID 91 (E): HA 3.787 3.787 3.757 0.030 RESID 91 (E): C 179.628 179.628 178.505 1.123 RESID 91 (E): CA 59.004 59.004 59.265 -0.261 RESID 91 (E): CB 29.261 29.261 29.277 -0.017 RESID 91 (E): H 8.449 8.449 7.723 0.726 RESID 92 (D): N 118.617 118.617 120.877 -2.260 RESID 92 (D): HA 4.553 4.553 4.743 -0.190 RESID 92 (D): C 177.582 177.582 178.764 -1.182 RESID 92 (D): CA 56.171 56.171 57.139 -0.968 RESID 92 (D): CB 41.184 41.184 41.017 0.168 RESID 92 (D): H 8.492 8.492 7.918 0.574 RESID 93 (I): N 121.939 121.939 118.962 2.977 RESID 93 (I): HA 3.954 3.954 4.032 -0.078 RESID 93 (I): C 177.442 177.442 177.631 -0.189 RESID 93 (I): CA 62.370 62.370 63.571 -1.201 RESID 93 (I): CB 34.570 34.570 36.491 -1.921 RESID 93 (I): H 7.583 7.583 8.476 -0.893 RESID 94 (H): N 118.387 118.387 118.599 -0.212 RESID 94 (H): HA 4.273 4.273 4.341 -0.068 RESID 94 (H): C 177.345 177.345 177.662 -0.317 RESID 94 (H): CA 60.090 60.090 59.359 0.731 RESID 94 (H): CB 30.512 30.512 30.041 0.471 RESID 94 (H): H 7.799 7.799 7.815 -0.016 RESID 95 (Q): N 117.673 117.673 118.885 -1.212 RESID 95 (Q): HA 3.941 3.941 3.986 -0.045 RESID 95 (Q): C 179.155 179.155 177.986 1.169 RESID 95 (Q): CA 58.371 58.371 58.584 -0.214 RESID 95 (Q): CB 27.807 27.807 28.085 -0.279 RESID 95 (Q): H 7.468 7.468 8.009 -0.541 RESID 96 (Y): N 120.407 120.407 119.944 0.463 RESID 96 (Y): HA 4.064 4.064 4.175 -0.111 RESID 96 (Y): C 177.660 177.660 177.792 -0.132 RESID 96 (Y): CA 62.847 62.847 61.511 1.336 RESID 96 (Y): CB 37.795 37.795 38.118 -0.323 RESID 96 (Y): H 7.600 7.600 8.330 -0.730 RESID 97 (R): N 119.974 119.974 119.334 0.640 RESID 97 (R): HA 3.616 3.616 3.936 -0.320 RESID 97 (R): C 177.618 177.618 177.742 -0.124 RESID 97 (R): CA 59.938 59.938 59.674 0.264 RESID 97 (R): CB 28.599 28.599 29.948 -1.349 RESID 97 (R): H 8.395 8.395 7.481 0.914 RESID 98 (E): N 118.351 118.351 117.732 0.619 RESID 98 (E): HA 3.781 3.781 3.865 -0.084 RESID 98 (E): C 178.982 178.982 178.377 0.605 RESID 98 (E): CA 58.900 58.900 59.871 -0.971 RESID 98 (E): CB 29.435 29.435 28.579 0.856 RESID 98 (E): H 7.970 7.970 8.630 -0.660 RESID 99 (Q): N 121.350 121.350 116.443 4.907 RESID 99 (Q): HA 3.946 3.946 4.146 -0.201 RESID 99 (Q): C 177.701 177.701 178.178 -0.477 RESID 99 (Q): CA 59.037 59.037 58.129 0.908 RESID 99 (Q): CB 27.938 27.938 28.346 -0.408 RESID 99 (Q): H 7.907 7.907 7.587 0.320 RESID 100 (I): N 121.310 121.310 121.526 -0.216 RESID 100 (I): HA 3.177 3.177 3.390 -0.213 RESID 100 (I): C 177.199 177.199 177.928 -0.729 RESID 100 (I): CA 65.682 65.682 64.667 1.015 RESID 100 (I): CB 37.874 37.874 37.495 0.379 RESID 100 (I): H 7.920 7.920 7.634 0.286 RESID 101 (K): N 118.584 118.584 119.564 -0.980 RESID 101 (K): HA 3.951 3.951 4.108 -0.157 RESID 101 (K): C 179.476 179.476 179.327 0.149 RESID 101 (K): CA 59.571 59.571 59.338 0.233 RESID 101 (K): CB 32.227 32.227 31.938 0.289 RESID 101 (K): H 7.782 7.782 8.052 -0.270 RESID 102 (R): N 119.152 119.152 119.086 0.066 RESID 102 (R): HA 4.082 4.082 3.931 0.151 RESID 102 (R): C 179.582 179.582 178.659 0.923 RESID 102 (R): CA 58.946 58.946 59.306 -0.360 RESID 102 (R): CB 30.097 30.097 30.183 -0.086 RESID 102 (R): H 7.777 7.777 7.365 0.412 RESID 103 (V): N 119.544 119.544 119.351 0.193 RESID 103 (V): HA 3.837 3.837 3.763 0.074 RESID 103 (V): C 177.919 177.919 177.988 -0.069 RESID 103 (V): CA 65.393 65.393 65.471 -0.078 RESID 103 (V): CB 31.599 31.599 31.519 0.080 RESID 103 (V): H 8.282 8.282 7.515 0.767 RESID 104 (K): N 117.592 117.592 118.202 -0.610 RESID 104 (K): HA 4.269 4.269 4.213 0.056 RESID 104 (K): C 175.878 175.878 176.684 -0.806 RESID 104 (K): CA 54.797 54.797 56.589 -1.792 RESID 104 (K): CB 30.687 30.687 32.360 -1.673 RESID 104 (K): H 8.117 8.117 8.479 -0.362 RESID 105 (D): N 122.118 122.118 117.130 4.988 RESID 105 (D): HA 4.306 4.306 4.348 -0.042 RESID 105 (D): C 174.496 174.496 174.844 -0.348 RESID 105 (D): CA 54.442 54.442 55.313 -0.871 RESID 105 (D): CB 39.792 39.792 39.537 0.255 RESID 105 (D): H 7.958 7.958 8.008 -0.050 RESID 106 (S): N 110.372 110.372 111.720 -1.348 RESID 106 (S): HA 4.565 4.565 4.618 -0.053 RESID 106 (S): C 172.985 172.985 173.576 -0.591 RESID 106 (S): CA 56.779 56.779 56.450 0.329 RESID 106 (S): CB 65.259 65.259 64.841 0.418 RESID 106 (S): H 7.539 7.539 7.563 -0.024 RESID 107 (D): N 123.301 123.301 124.375 -1.074 RESID 107 (D): HA 4.665 4.665 4.400 0.265 RESID 107 (D): C 176.066 176.066 176.232 -0.166 RESID 107 (D): CA 54.267 54.267 56.084 -1.817 RESID 107 (D): CB 41.837 41.837 41.123 0.714 RESID 107 (D): H 8.385 8.385 8.703 -0.318 RESID 108 (D): N 122.347 122.347 120.919 1.428 RESID 108 (D): HA 4.882 4.882 4.760 0.122 RESID 108 (D): C 174.386 174.386 175.409 -1.023 RESID 108 (D): CA 53.143 53.143 52.966 0.177 RESID 108 (D): CB 41.323 41.323 40.066 1.257 RESID 108 (D): H 8.404 8.404 7.958 0.446 RESID 109 (V): N 123.609 123.609 119.695 3.914 RESID 109 (V): HA 4.337 4.337 4.527 -0.190 RESID 109 (V): CA 58.984 58.984 57.755 1.228 RESID 109 (V): CB 34.932 34.932 32.851 2.081 RESID 109 (V): H 7.649 7.649 7.455 0.194 RESID 110 (P): HA 4.430 4.430 4.568 -0.138 RESID 110 (P): C 175.942 175.942 176.051 -0.109 RESID 110 (P): CA 63.872 63.872 62.868 1.004 RESID 110 (P): CB 32.120 32.120 30.981 1.139 RESID 111 (M): N 124.020 124.020 120.444 3.576 RESID 111 (M): HA 5.777 5.777 5.513 0.264 RESID 111 (M): C 173.737 173.737 174.332 -0.595 RESID 111 (M): CA 55.094 55.094 54.744 0.350 RESID 111 (M): CB 37.889 37.889 37.296 0.593 RESID 111 (M): H 8.274 8.274 7.773 0.501 RESID 112 (V): N 118.747 118.747 117.152 1.595 RESID 112 (V): HA 4.341 4.341 4.504 -0.163 RESID 112 (V): C 173.171 173.171 173.421 -0.250 RESID 112 (V): CA 60.943 60.943 61.033 -0.090 RESID 112 (V): CB 37.030 37.030 37.019 0.011 RESID 112 (V): H 8.119 8.119 8.544 -0.425 RESID 113 (L): N 129.931 129.931 127.393 2.538 RESID 113 (L): HA 5.157 5.157 5.206 -0.049 RESID 113 (L): C 173.496 173.496 174.867 -1.371 RESID 113 (L): CA 53.828 53.828 53.264 0.564 RESID 113 (L): CB 43.876 43.876 43.813 0.062 RESID 113 (L): H 8.918 8.918 8.047 0.871 RESID 114 (V): N 129.371 129.371 127.175 2.196 RESID 114 (V): HA 5.117 5.117 4.963 0.154 RESID 114 (V): C 173.667 173.667 175.293 -1.626 RESID 114 (V): CA 60.124 60.124 59.933 0.191 RESID 114 (V): CB 35.225 35.225 33.985 1.240 RESID 114 (V): H 9.173 9.173 9.102 0.071 RESID 115 (G): N 115.789 115.789 113.199 2.590 RESID 115 (G): C 171.603 171.603 173.906 -2.303 RESID 115 (G): CA 45.256 45.256 43.863 1.393 RESID 115 (G): H 8.046 8.046 9.051 -1.005 RESID 116 (N): N 122.349 122.349 123.475 -1.126 RESID 116 (N): HA 5.620 5.620 4.597 1.023 RESID 116 (N): C 174.732 174.732 174.982 -0.250 RESID 116 (N): CA 51.492 51.492 52.836 -1.344 RESID 116 (N): CB 41.323 41.323 40.107 1.216 RESID 116 (N): H 8.756 8.756 7.857 0.899 RESID 117 (K): N 113.297 113.297 115.600 -2.303 RESID 117 (K): HA 4.280 4.280 3.967 0.313 RESID 117 (K): C 177.324 177.324 175.401 1.923 RESID 117 (K): CA 57.273 57.273 57.491 -0.218 RESID 117 (K): CB 29.775 29.775 30.573 -0.798 RESID 117 (K): H 7.342 7.342 8.804 -1.462 RESID 118 (C): N 115.340 115.340 117.966 -2.626 RESID 118 (C): HA 4.292 4.292 4.449 -0.157 RESID 118 (C): C 173.325 173.325 174.512 -1.187 RESID 118 (C): CA 60.698 60.698 58.877 1.821 RESID 118 (C): CB 26.387 26.387 28.884 -2.497 RESID 118 (C): H 8.763 8.763 8.802 -0.039 RESID 119 (D): N 118.603 118.603 119.465 -0.862 RESID 119 (D): HA 4.476 4.476 4.641 -0.165 RESID 119 (D): C 175.464 175.464 176.692 -1.228 RESID 119 (D): CA 53.951 53.951 54.675 -0.724 RESID 119 (D): CB 41.323 41.323 40.587 0.736 RESID 119 (D): H 8.613 8.613 8.369 0.244 RESID 120 (L): N 122.098 122.098 119.803 2.295 RESID 120 (L): HA 4.241 4.241 4.230 0.011 RESID 120 (L): C 176.420 176.420 177.502 -1.082 RESID 120 (L): CA 54.723 54.723 55.889 -1.165 RESID 120 (L): CB 41.837 41.837 41.133 0.704 RESID 120 (L): H 7.802 7.802 7.715 0.087 RESID 121 (A): N 123.959 123.959 120.143 3.816 RESID 121 (A): HA 4.214 4.214 3.969 0.245 RESID 121 (A): C 178.717 178.717 176.602 2.115 RESID 121 (A): CA 53.179 53.179 52.911 0.268 RESID 121 (A): CB 18.871 18.871 17.566 1.305 RESID 121 (A): H 8.160 8.160 8.184 -0.024 RESID 122 (A): N 123.078 123.078 120.312 2.766 RESID 122 (A): HA 4.524 4.524 4.438 0.086 RESID 122 (A): C 175.272 175.272 176.259 -0.987 RESID 122 (A): CA 51.259 51.259 51.722 -0.463 RESID 122 (A): CB 17.623 17.623 19.327 -1.704 RESID 122 (A): H 7.698 7.698 7.914 -0.216 RESID 123 (R): N 121.454 121.454 119.620 1.834 RESID 123 (R): HA 4.093 4.093 4.177 -0.084 RESID 123 (R): C 176.271 176.271 175.541 0.730 RESID 123 (R): CA 55.596 55.596 56.310 -0.714 RESID 123 (R): CB 32.696 32.696 30.519 2.177 RESID 123 (R): H 7.992 7.992 7.934 0.058 RESID 124 (T): N 115.617 115.617 111.167 4.450 RESID 124 (T): HA 4.564 4.564 4.469 0.095 RESID 124 (T): C 174.119 174.119 175.024 -0.905 RESID 124 (T): CA 61.746 61.746 62.477 -0.732 RESID 124 (T): CB 69.094 69.094 70.857 -1.763 RESID 124 (T): H 9.145 9.145 8.854 0.291 RESID 125 (V): N 125.688 125.688 125.886 -0.198 RESID 125 (V): HA 4.015 4.015 4.078 -0.063 RESID 125 (V): C 175.658 175.658 175.335 0.323 RESID 125 (V): CA 61.373 61.373 61.995 -0.622 RESID 125 (V): CB 33.147 33.147 30.925 2.222 RESID 125 (V): H 7.618 7.618 8.178 -0.560 RESID 126 (E): N 128.319 128.319 127.335 0.984 RESID 126 (E): HA 4.228 4.228 4.212 0.016 RESID 126 (E): C 177.986 177.986 177.217 0.769 RESID 126 (E): CA 56.323 56.323 56.488 -0.165 RESID 126 (E): CB 30.158 30.158 30.071 0.087 RESID 126 (E): H 8.727 8.727 8.157 0.570 RESID 127 (S): N 122.970 122.970 117.625 5.345 RESID 127 (S): HA 4.074 4.074 4.114 -0.040 RESID 127 (S): C 176.633 176.633 176.648 -0.015 RESID 127 (S): CA 62.598 62.598 61.965 0.632 RESID 127 (S): CB 62.511 62.511 63.018 -0.507 RESID 127 (S): H 9.421 9.421 8.687 0.734 RESID 128 (R): N 119.141 119.141 121.043 -1.902 RESID 128 (R): HA 4.028 4.028 3.995 0.033 RESID 128 (R): C 177.739 177.739 178.246 -0.507 RESID 128 (R): CA 58.785 58.785 59.217 -0.432 RESID 128 (R): CB 29.752 29.752 29.879 -0.127 RESID 128 (R): H 8.675 8.675 8.362 0.313 RESID 129 (Q): N 118.050 118.050 117.566 0.484 RESID 129 (Q): HA 4.091 4.091 3.934 0.157 RESID 129 (Q): C 179.009 179.009 177.632 1.377 RESID 129 (Q): CA 58.389 58.389 58.947 -0.558 RESID 129 (Q): CB 28.916 28.916 28.257 0.659 RESID 129 (Q): H 6.796 6.796 8.464 -1.668 RESID 130 (A): N 124.769 124.769 120.396 4.373 RESID 130 (A): HA 3.933 3.933 2.980 0.953 RESID 130 (A): C 178.155 178.155 179.419 -1.264 RESID 130 (A): CA 54.760 54.760 54.031 0.729 RESID 130 (A): CB 18.546 18.546 17.420 1.126 RESID 130 (A): H 7.017 7.017 7.218 -0.201 RESID 131 (Q): N 119.215 119.215 117.680 1.535 RESID 131 (Q): HA 3.720 3.720 3.712 0.008 RESID 131 (Q): C 179.387 179.387 177.659 1.728 RESID 131 (Q): CA 58.815 58.815 59.162 -0.347 RESID 131 (Q): CB 28.503 28.503 28.475 0.028 RESID 131 (Q): H 8.602 8.602 7.927 0.675 RESID 132 (D): N 121.298 121.298 121.103 0.195 RESID 132 (D): HA 4.371 4.371 4.315 0.056 RESID 132 (D): C 178.855 178.855 178.430 0.425 RESID 132 (D): CA 57.425 57.425 57.667 -0.242 RESID 132 (D): CB 40.860 40.860 40.899 -0.039 RESID 132 (D): H 8.203 8.203 7.883 0.320 RESID 133 (L): N 124.786 124.786 120.812 3.974 RESID 133 (L): HA 3.888 3.888 3.982 -0.094 RESID 133 (L): C 178.953 178.953 177.949 1.004 RESID 133 (L): CA 57.827 57.827 57.684 0.143 RESID 133 (L): CB 41.837 41.837 41.571 0.266 RESID 133 (L): H 7.485 7.485 7.396 0.089 RESID 134 (A): N 123.038 123.038 121.626 1.412 RESID 134 (A): HA 3.783 3.783 3.852 -0.069 RESID 134 (A): C 179.902 179.902 179.324 0.578 RESID 134 (A): CA 55.832 55.832 55.468 0.364 RESID 134 (A): CB 18.120 18.120 18.175 -0.055 RESID 134 (A): H 8.426 8.426 7.447 0.979 RESID 135 (R): N 119.537 119.537 118.790 0.747 RESID 135 (R): HA 4.194 4.194 3.981 0.213 RESID 135 (R): C 180.037 180.037 178.612 1.425 RESID 135 (R): CA 59.331 59.331 59.286 0.045 RESID 135 (R): CB 29.864 29.864 29.710 0.154 RESID 135 (R): H 8.459 8.459 8.610 -0.151 RESID 136 (S): N 118.958 118.958 113.462 5.496 RESID 136 (S): HA 4.277 4.277 4.322 -0.045 RESID 136 (S): C 176.127 176.127 176.640 -0.513 RESID 136 (S): CA 61.509 61.509 60.669 0.840 RESID 136 (S): CB 62.529 62.529 63.322 -0.793 RESID 136 (S): H 7.944 7.944 7.633 0.311 RESID 137 (Y): N 121.309 121.309 119.100 2.209 RESID 137 (Y): HA 4.907 4.907 4.397 0.510 RESID 137 (Y): C 176.279 176.279 177.116 -0.837 RESID 137 (Y): CA 54.737 54.737 57.523 -2.786 RESID 137 (Y): CB 38.830 38.830 39.258 -0.427 RESID 137 (Y): H 7.623 7.623 8.203 -0.580 RESID 138 (G): N 112.193 112.193 107.090 5.103 RESID 138 (G): C 175.077 175.077 174.390 0.687 RESID 138 (G): CA 46.439 46.439 45.524 0.915 RESID 138 (G): H 8.328 8.328 8.250 0.078 RESID 139 (I): N 114.227 114.227 116.666 -2.439 RESID 139 (I): HA 5.241 5.241 4.719 0.522 RESID 139 (I): CA 58.420 58.420 57.925 0.495 RESID 139 (I): CB 38.543 38.543 38.994 -0.451 RESID 139 (I): H 8.059 8.059 7.562 0.497 RESID 140 (P): HA 4.627 4.627 4.469 0.158 RESID 140 (P): C 174.570 174.570 175.280 -0.710 RESID 140 (P): CA 62.362 62.362 62.398 -0.036 RESID 140 (P): CB 33.057 33.057 32.628 0.429 RESID 141 (Y): N 121.135 121.135 120.461 0.674 RESID 141 (Y): HA 5.997 5.997 5.326 0.671 RESID 141 (Y): C 174.492 174.492 174.491 0.001 RESID 141 (Y): CA 54.912 54.912 56.517 -1.605 RESID 141 (Y): CB 40.972 40.972 40.054 0.918 RESID 141 (Y): H 8.252 8.252 8.336 -0.084 RESID 142 (I): N 131.362 131.362 128.553 2.809 RESID 142 (I): HA 3.948 3.948 4.227 -0.279 RESID 142 (I): C 172.977 172.977 174.342 -1.365 RESID 142 (I): CA 59.383 59.383 59.831 -0.448 RESID 142 (I): CB 42.260 42.260 41.011 1.249 RESID 142 (I): H 8.495 8.495 8.403 0.092 RESID 143 (E): N 125.874 125.874 123.581 2.293 RESID 143 (E): HA 4.788 4.788 4.627 0.161 RESID 143 (E): C 176.128 176.128 175.317 0.811 RESID 143 (E): CA 55.647 55.647 55.016 0.631 RESID 143 (E): CB 29.727 29.727 31.647 -1.920 RESID 143 (E): H 7.827 7.827 8.497 -0.670 RESID 144 (T): N 113.629 113.629 113.345 0.284 RESID 144 (T): HA 5.081 5.081 5.324 -0.243 RESID 144 (T): C 176.136 176.136 173.229 2.907 RESID 144 (T): CA 59.464 59.464 59.450 0.014 RESID 144 (T): CB 73.639 73.639 71.462 2.177 RESID 144 (T): H 8.800 8.800 8.157 0.643 RESID 145 (S): N 113.706 113.706 114.012 -0.306 RESID 145 (S): HA 4.883 4.883 5.039 -0.156 RESID 145 (S): C 175.707 175.707 173.624 2.083 RESID 145 (S): CA 57.438 57.438 57.240 0.198 RESID 145 (S): CB 64.470 64.470 65.948 -1.478 RESID 145 (S): H 8.807 8.807 8.078 0.729 RESID 146 (A): N 133.500 133.500 127.554 5.946 RESID 146 (A): HA 3.890 3.890 4.084 -0.194 RESID 146 (A): C 175.632 175.632 177.799 -2.167 RESID 146 (A): CA 54.416 54.416 54.931 -0.515 RESID 146 (A): CB 18.605 18.605 18.625 -0.020 RESID 146 (A): H 9.134 9.134 8.144 0.990 RESID 147 (K): N 117.223 117.223 117.520 -0.297 RESID 147 (K): HA 2.616 2.616 4.415 -1.799 RESID 147 (K): C 177.045 177.045 177.592 -0.547 RESID 147 (K): CA 58.119 58.119 58.841 -0.722 RESID 147 (K): CB 33.956 33.956 32.142 1.814 RESID 147 (K): H 7.042 7.042 8.309 -1.267 RESID 148 (T): N 107.404 107.404 108.489 -1.085 RESID 148 (T): HA 4.157 4.157 4.226 -0.069 RESID 148 (T): C 175.979 175.979 174.230 1.749 RESID 148 (T): CA 61.489 61.489 63.127 -1.638 RESID 148 (T): CB 69.911 69.911 69.222 0.689 RESID 148 (T): H 7.721 7.721 7.869 -0.148 RESID 149 (R): N 119.268 119.268 119.150 0.118 RESID 149 (R): HA 3.476 3.476 4.029 -0.553 RESID 149 (R): C 175.481 175.481 174.448 1.033 RESID 149 (R): CA 59.653 59.653 56.948 2.705 RESID 149 (R): CB 30.445 30.445 27.366 3.079 RESID 149 (R): H 7.814 7.814 8.120 -0.306 RESID 150 (Q): N 125.391 125.391 120.558 4.833 RESID 150 (Q): HA 4.065 4.065 4.483 -0.418 RESID 150 (Q): C 177.007 177.007 175.984 1.023 RESID 150 (Q): CA 57.433 57.433 54.882 2.551 RESID 150 (Q): CB 28.472 28.472 31.097 -2.625 RESID 150 (Q): H 7.833 7.833 7.628 0.205 RESID 151 (G): N 116.380 116.380 114.037 2.343 RESID 151 (G): C 173.581 173.581 174.867 -1.286 RESID 151 (G): CA 46.945 46.945 46.562 0.383 RESID 151 (G): H 8.936 8.936 9.007 -0.071 RESID 152 (V): N 121.822 121.822 119.330 2.492 RESID 152 (V): HA 3.221 3.221 3.564 -0.343 RESID 152 (V): C 177.006 177.006 177.859 -0.853 RESID 152 (V): CA 68.314 68.314 65.488 2.826 RESID 152 (V): CB 31.473 31.473 31.723 -0.250 RESID 152 (V): H 7.099 7.099 7.986 -0.887 RESID 153 (E): N 118.087 118.087 118.202 -0.115 RESID 153 (E): HA 3.305 3.305 4.001 -0.696 RESID 153 (E): C 177.163 177.163 178.363 -1.200 RESID 153 (E): CA 60.407 60.407 59.461 0.946 RESID 153 (E): CB 28.787 28.787 28.712 0.075 RESID 153 (E): H 8.271 8.271 8.740 -0.469 RESID 154 (D): N 117.624 117.624 119.598 -1.974 RESID 154 (D): HA 4.205 4.205 4.588 -0.383 RESID 154 (D): C 179.366 179.366 177.890 1.476 RESID 154 (D): CA 57.288 57.288 57.208 0.080 RESID 154 (D): CB 40.040 40.040 39.864 0.176 RESID 154 (D): H 8.145 8.145 8.670 -0.525 RESID 155 (A): N 125.270 125.270 121.904 3.366 RESID 155 (A): HA 3.749 3.749 4.050 -0.301 RESID 155 (A): C 177.684 177.684 179.219 -1.535 RESID 155 (A): CA 56.295 56.295 54.495 1.800 RESID 155 (A): CB 17.397 17.397 18.355 -0.958 RESID 155 (A): H 8.603 8.603 7.294 1.309 RESID 156 (F): N 113.772 113.772 118.134 -4.362 RESID 156 (F): HA 3.912 3.912 4.157 -0.245 RESID 156 (F): C 177.975 177.975 178.223 -0.248 RESID 156 (F): CA 62.851 62.851 61.470 1.381 RESID 156 (F): CB 39.472 39.472 38.690 0.782 RESID 156 (F): H 7.236 7.236 7.292 -0.056 RESID 157 (Y): N 120.499 120.499 117.882 2.617 RESID 157 (Y): HA 4.355 4.355 4.191 0.164 RESID 157 (Y): C 179.097 179.097 178.015 1.082 RESID 157 (Y): CA 58.309 58.309 60.540 -2.231 RESID 157 (Y): CB 35.012 35.012 36.894 -1.882 RESID 157 (Y): H 9.573 9.573 8.654 0.919 RESID 158 (T): N 118.206 118.206 116.101 2.105 RESID 158 (T): HA 3.903 3.903 3.987 -0.084 RESID 158 (T): C 175.656 175.656 176.324 -0.668 RESID 158 (T): CA 67.484 67.484 66.127 1.357 RESID 158 (T): CB 67.819 67.819 68.305 -0.485 RESID 158 (T): H 8.538 8.538 7.702 0.836 RESID 159 (L): N 122.864 122.864 122.460 0.404 RESID 159 (L): HA 3.871 3.871 4.109 -0.238 RESID 159 (L): C 177.513 177.513 177.585 -0.072 RESID 159 (L): CA 57.991 57.991 58.010 -0.019 RESID 159 (L): CB 40.181 40.181 41.398 -1.217 RESID 159 (L): H 7.232 7.232 7.718 -0.486 RESID 160 (V): N 120.322 120.322 119.123 1.199 RESID 160 (V): HA 3.045 3.045 3.307 -0.262 RESID 160 (V): C 177.474 177.474 177.959 -0.485 RESID 160 (V): CA 67.389 67.389 67.405 -0.016 RESID 160 (V): CB 30.944 30.944 31.143 -0.199 RESID 160 (V): H 7.517 7.517 7.507 0.010 RESID 161 (R): N 120.151 120.151 117.703 2.448 RESID 161 (R): HA 3.772 3.772 3.960 -0.188 RESID 161 (R): C 179.030 179.030 178.604 0.426 RESID 161 (R): CA 60.935 60.935 59.932 1.003 RESID 161 (R): CB 29.586 29.586 29.910 -0.324 RESID 161 (R): H 8.044 8.044 7.513 0.531 RESID 162 (E): N 119.201 119.201 120.158 -0.957 RESID 162 (E): HA 4.050 4.050 4.156 -0.106 RESID 162 (E): C 179.805 179.805 178.988 0.817 RESID 162 (E): CA 58.867 58.867 59.158 -0.291 RESID 162 (E): CB 30.330 30.330 29.299 1.031 RESID 162 (E): H 8.171 8.171 7.302 0.869 RESID 163 (I): N 123.244 123.244 119.815 3.429 RESID 163 (I): HA 3.583 3.583 3.674 -0.091 RESID 163 (I): C 178.906 178.906 178.997 -0.091 RESID 163 (I): CA 66.023 66.023 65.520 0.503 RESID 163 (I): CB 38.204 38.204 37.611 0.592 RESID 163 (I): H 8.174 8.174 8.663 -0.489 RESID 164 (R): N 119.842 119.842 119.090 0.752 RESID 164 (R): HA 4.140 4.140 4.064 0.076 RESID 164 (R): C 177.532 177.532 178.361 -0.829 RESID 164 (R): CA 58.944 58.944 59.154 -0.210 RESID 164 (R): CB 31.206 31.206 30.020 1.186 RESID 164 (R): H 8.405 8.405 7.885 0.520 RESID 165 (Q): N 116.762 116.762 115.626 1.136 RESID 165 (Q): HA 4.343 4.343 4.139 0.204 RESID 165 (Q): C 175.218 175.218 176.341 -1.123 RESID 165 (Q): CA 56.100 56.100 57.653 -1.553 RESID 165 (Q): CB 29.236 29.236 29.313 -0.077 RESID 165 (Q): H 7.646 7.646 7.718 -0.072 N HA C CA CB H RESID 3 (E): 1.475 0.880 0.013 -2.008 1.266 -0.180 RESID 4 (Y): -1.484 0.429 -0.687 -0.161 -0.402 0.885 RESID 5 (K): 2.381 0.451 0.491 -0.369 -1.214 0.458 RESID 6 (L): 0.954 0.569 0.592 -1.302 0.514 0.295 RESID 7 (V): -3.627 0.653 -1.101 ----- 3.325 0.248 RESID 8 (V): 1.036 0.295 -0.621 -0.561 0.884 0.951 RESID 9 (V): 4.964 0.005 -1.612 -0.701 0.144 0.226 RESID 10 (G): 4.252 ----- -0.172 -0.316 ----- -0.033 RESID 11 (A): 0.500 0.116 -1.341 -0.292 0.211 0.551 RESID 12 (G): -1.268 ----- 1.253 -0.215 ----- -0.368 RESID 13 (G): 6.249 ----- 0.553 1.916 ----- 0.475 RESID 14 (V): -1.287 -0.471 -0.826 2.709 -1.109 0.057 RESID 15 (G): 1.294 ----- -2.186 -0.357 ----- 0.316 RESID 16 (K): 4.982 -0.345 1.581 1.406 -1.881 0.861 RESID 17 (S): 6.027 0.119 -0.470 -0.549 -1.272 1.077 RESID 18 (A): 1.942 0.218 2.316 0.073 0.562 1.985 RESID 19 (L): 2.806 0.059 -1.872 0.516 1.748 1.070 RESID 20 (T): 2.135 -0.381 -1.070 1.356 -0.545 -0.534 RESID 21 (I): 2.431 -0.004 -2.465 1.314 1.299 1.350 RESID 22 (Q): 2.941 0.257 0.168 0.620 1.245 0.042 RESID 23 (L): 1.184 -0.286 0.955 1.860 -1.244 -0.365 RESID 24 (I): -2.246 -0.217 0.359 -0.346 -0.666 0.950 RESID 25 (Q): 0.887 0.377 0.270 -0.980 0.017 1.109 RESID 26 (N): 2.228 0.324 0.831 0.248 0.459 -0.275 RESID 27 (H): 0.375 0.237 -0.521 -0.431 2.104 -0.302 RESID 28 (F): 0.987 0.493 -0.742 -2.722 0.468 0.117 RESID 29 (V): 0.500 0.009 -1.484 -2.864 1.239 -0.342 RESID 30 (D): 0.059 -0.571 1.165 -0.213 -0.272 -1.254 RESID 31 (E): 1.012 -0.395 -0.646 0.052 0.618 -0.642 RESID 32 (Y): 3.622 -0.426 -0.259 0.741 -0.638 0.176 RESID 33 (D): 5.752 0.476 ----- -1.217 1.451 -0.115 RESID 34 (P): ----- 0.374 0.007 -0.889 -0.007 ----- RESID 35 (S): 2.892 -0.279 0.954 0.256 -0.488 0.697 RESID 36 (I): 2.826 -0.316 2.563 1.046 -1.015 0.116 RESID 37 (E): 7.154 -0.025 3.182 0.799 -0.230 -0.266 RESID 38 (D): 0.274 0.136 -0.600 0.280 2.847 -0.144 RESID 39 (S): 0.178 0.774 -0.782 -1.911 0.893 -0.009 RESID 40 (Y): 1.503 0.098 -1.384 -0.550 0.974 1.094 RESID 41 (R): 2.623 0.956 1.293 -1.383 1.826 -0.416 RESID 42 (K): -1.150 -0.073 -1.250 0.911 2.523 0.457 RESID 43 (Q): 3.364 0.724 0.157 -0.473 0.133 0.239 RESID 44 (V): 1.904 0.114 -0.418 -0.109 0.140 0.140 RESID 45 (V): 1.829 0.050 -0.013 0.101 0.672 -0.305 RESID 46 (I): -2.020 0.034 0.601 0.130 3.655 -0.802 RESID 47 (D): 6.516 -0.024 -0.064 0.038 -0.169 0.600 RESID 48 (G): 0.322 ----- -0.736 0.404 ----- 0.031 RESID 49 (E): -1.024 0.314 -0.153 -0.319 1.541 -0.156 RESID 50 (T): 3.501 -0.123 -0.354 -0.214 -0.928 0.400 RESID 51 (C): 1.107 0.224 -2.349 -1.299 -0.184 0.237 RESID 52 (L): -0.262 0.528 -0.777 -1.845 1.027 -0.263 RESID 53 (L): 0.368 0.260 -0.837 -0.236 -0.256 0.489 RESID 54 (D): 0.606 0.132 -0.410 0.463 1.266 0.501 RESID 55 (I): -0.559 0.599 -0.315 1.206 3.276 1.071 RESID 56 (L): 1.651 0.233 -0.921 -0.562 -1.738 0.136 RESID 57 (D): 4.503 -0.009 0.696 0.582 0.193 0.240 RESID 58 (T): -0.492 0.227 -1.573 -0.072 1.480 -0.558 RESID 59 (A): 3.136 0.089 3.108 0.709 -0.412 0.481 RESID 60 (G): 6.067 ----- -0.078 0.580 ----- 0.885 RESID 61 (Q): 4.494 -0.294 1.230 0.434 0.170 0.275 RESID 62 (E): 3.965 -0.079 2.339 1.034 -1.097 0.239 RESID 63 (E): 0.401 0.035 1.235 0.784 2.243 0.098 RESID 64 (Y): 1.643 -0.424 0.308 2.340 -2.630 0.790 RESID 65 (S): 1.726 0.304 -0.835 -2.266 1.015 -1.200 RESID 66 (A): 4.051 0.237 0.697 -0.434 -0.263 0.518 RESID 67 (M): 1.801 0.001 -0.823 0.084 -0.208 0.252 RESID 68 (R): 2.257 -0.312 0.094 -0.201 0.365 -0.362 RESID 69 (D): 1.439 -0.215 0.231 0.315 -0.461 -0.086 RESID 70 (Q): -0.137 0.037 0.892 0.431 -0.223 0.343 RESID 71 (Y): 1.138 0.038 0.280 -0.421 -0.973 1.012 RESID 72 (M): 3.086 -0.133 -0.692 -0.687 0.348 0.746 RESID 73 (R): 2.978 -0.354 0.208 1.744 -0.614 0.291 RESID 74 (T): 0.015 -0.269 0.223 0.252 -0.912 -0.156 RESID 75 (G): -0.644 ----- -1.016 2.321 ----- -0.336 RESID 76 (E): 1.531 0.204 0.586 -1.002 1.153 0.985 RESID 77 (G): -3.364 ----- -0.980 0.496 ----- -0.058 RESID 78 (F): 6.430 0.120 -0.142 -0.129 -1.129 0.001 RESID 79 (L): 5.007 -0.449 -0.347 -0.106 -3.102 0.151 RESID 80 (C): -0.676 0.166 -0.901 -0.801 -0.336 -0.686 RESID 81 (V): -0.046 0.351 0.050 -0.771 1.417 1.007 RESID 82 (F): -2.733 -0.250 -1.610 0.616 -2.701 0.185 RESID 83 (A): -0.642 0.546 0.939 0.704 1.380 0.361 RESID 84 (I): -5.512 0.441 -2.040 -0.970 0.558 1.087 RESID 85 (N): 1.974 0.481 0.004 -1.438 -0.387 -0.616 RESID 86 (N): 0.826 0.012 0.205 -0.315 -1.011 0.296 RESID 87 (T): 5.242 -0.384 -0.183 -0.197 -0.641 0.366 RESID 88 (K): 4.440 0.058 -0.798 -0.690 -0.800 0.002 RESID 89 (S): -0.031 -0.304 -0.890 0.258 1.025 0.234 RESID 90 (F): 2.280 -0.216 0.212 -1.070 1.117 -0.497 RESID 91 (E): 5.464 0.030 1.123 -0.261 -0.017 0.726 RESID 92 (D): -2.260 -0.190 -1.182 -0.968 0.168 0.574 RESID 93 (I): 2.977 -0.078 -0.189 -1.201 -1.921 -0.893 RESID 94 (H): -0.212 -0.068 -0.317 0.731 0.471 -0.016 RESID 95 (Q): -1.212 -0.045 1.169 -0.214 -0.279 -0.541 RESID 96 (Y): 0.463 -0.111 -0.132 1.336 -0.323 -0.730 RESID 97 (R): 0.640 -0.320 -0.124 0.264 -1.349 0.914 RESID 98 (E): 0.619 -0.084 0.605 -0.971 0.856 -0.660 RESID 99 (Q): 4.907 -0.201 -0.477 0.908 -0.408 0.320 RESID 100 (I): -0.216 -0.213 -0.729 1.015 0.379 0.286 RESID 101 (K): -0.980 -0.157 0.149 0.233 0.289 -0.270 RESID 102 (R): 0.066 0.151 0.923 -0.360 -0.086 0.412 RESID 103 (V): 0.193 0.074 -0.069 -0.078 0.080 0.767 RESID 104 (K): -0.610 0.056 -0.806 -1.792 -1.673 -0.362 RESID 105 (D): 4.988 -0.042 -0.348 -0.871 0.255 -0.050 RESID 106 (S): -1.348 -0.053 -0.591 0.329 0.418 -0.024 RESID 107 (D): -1.074 0.265 -0.166 -1.817 0.714 -0.318 RESID 108 (D): 1.428 0.122 -1.023 0.177 1.257 0.446 RESID 109 (V): 3.914 -0.190 ----- 1.228 2.081 0.194 RESID 110 (P): ----- -0.138 -0.109 1.004 1.139 ----- RESID 111 (M): 3.576 0.264 -0.595 0.350 0.593 0.501 RESID 112 (V): 1.595 -0.163 -0.250 -0.090 0.011 -0.425 RESID 113 (L): 2.538 -0.049 -1.371 0.564 0.062 0.871 RESID 114 (V): 2.196 0.154 -1.626 0.191 1.240 0.071 RESID 115 (G): 2.590 ----- -2.303 1.393 ----- -1.005 RESID 116 (N): -1.126 1.023 -0.250 -1.344 1.216 0.899 RESID 117 (K): -2.303 0.313 1.923 -0.218 -0.798 -1.462 RESID 118 (C): -2.626 -0.157 -1.187 1.821 -2.497 -0.039 RESID 119 (D): -0.862 -0.165 -1.228 -0.724 0.736 0.244 RESID 120 (L): 2.295 0.011 -1.082 -1.165 0.704 0.087 RESID 121 (A): 3.816 0.245 2.115 0.268 1.305 -0.024 RESID 122 (A): 2.766 0.086 -0.987 -0.463 -1.704 -0.216 RESID 123 (R): 1.834 -0.084 0.730 -0.714 2.177 0.058 RESID 124 (T): 4.450 0.095 -0.905 -0.732 -1.763 0.291 RESID 125 (V): -0.198 -0.063 0.323 -0.622 2.222 -0.560 RESID 126 (E): 0.984 0.016 0.769 -0.165 0.087 0.570 RESID 127 (S): 5.345 -0.040 -0.015 0.632 -0.507 0.734 RESID 128 (R): -1.902 0.033 -0.507 -0.432 -0.127 0.313 RESID 129 (Q): 0.484 0.157 1.377 -0.558 0.659 -1.668 RESID 130 (A): 4.373 0.953 -1.264 0.729 1.126 -0.201 RESID 131 (Q): 1.535 0.008 1.728 -0.347 0.028 0.675 RESID 132 (D): 0.195 0.056 0.425 -0.242 -0.039 0.320 RESID 133 (L): 3.974 -0.094 1.004 0.143 0.266 0.089 RESID 134 (A): 1.412 -0.069 0.578 0.364 -0.055 0.979 RESID 135 (R): 0.747 0.213 1.425 0.045 0.154 -0.151 RESID 136 (S): 5.496 -0.045 -0.513 0.840 -0.793 0.311 RESID 137 (Y): 2.209 0.510 -0.837 -2.786 -0.427 -0.580 RESID 138 (G): 5.103 ----- 0.687 0.915 ----- 0.078 RESID 139 (I): -2.439 0.522 ----- 0.495 -0.451 0.497 RESID 140 (P): ----- 0.158 -0.710 -0.036 0.429 ----- RESID 141 (Y): 0.674 0.671 0.001 -1.605 0.918 -0.084 RESID 142 (I): 2.809 -0.279 -1.365 -0.448 1.249 0.092 RESID 143 (E): 2.293 0.161 0.811 0.631 -1.920 -0.670 RESID 144 (T): 0.284 -0.243 2.907 0.014 2.177 0.643 RESID 145 (S): -0.306 -0.156 2.083 0.198 -1.478 0.729 RESID 146 (A): 5.946 -0.194 -2.167 -0.515 -0.020 0.990 RESID 147 (K): -0.297 -1.799 -0.547 -0.722 1.814 -1.267 RESID 148 (T): -1.085 -0.069 1.749 -1.638 0.689 -0.148 RESID 149 (R): 0.118 -0.553 1.033 2.705 3.079 -0.306 RESID 150 (Q): 4.833 -0.418 1.023 2.551 -2.625 0.205 RESID 151 (G): 2.343 ----- -1.286 0.383 ----- -0.071 RESID 152 (V): 2.492 -0.343 -0.853 2.826 -0.250 -0.887 RESID 153 (E): -0.115 -0.696 -1.200 0.946 0.075 -0.469 RESID 154 (D): -1.974 -0.383 1.476 0.080 0.176 -0.525 RESID 155 (A): 3.366 -0.301 -1.535 1.800 -0.958 1.309 RESID 156 (F): -4.362 -0.245 -0.248 1.381 0.782 -0.056 RESID 157 (Y): 2.617 0.164 1.082 -2.231 -1.882 0.919 RESID 158 (T): 2.105 -0.084 -0.668 1.357 -0.485 0.836 RESID 159 (L): 0.404 -0.238 -0.072 -0.019 -1.217 -0.486 RESID 160 (V): 1.199 -0.262 -0.485 -0.016 -0.199 0.010 RESID 161 (R): 2.448 -0.188 0.426 1.003 -0.324 0.531 RESID 162 (E): -0.957 -0.106 0.817 -0.291 1.031 0.869 RESID 163 (I): 3.429 -0.091 -0.091 0.503 0.592 -0.489 RESID 164 (R): 0.752 0.076 -0.829 -0.210 1.186 0.520 RESID 165 (Q): 1.136 0.204 -1.123 -1.553 -0.077 -0.072 DATA CS_STAT_INFO N RMS: 2.847 ppm Count: 161 Average Difference: -1.522 +/- 2.414 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 175 Average Difference: -0.022 +/- 0.429 ppm DATA CS_STAT_INFO C RMS: 1.104 ppm Count: 161 Average Difference: 0.091 +/- 1.104 ppm DATA CS_STAT_INFO CA RMS: 1.063 ppm Count: 163 Average Difference: -0.005 +/- 1.067 ppm DATA CS_STAT_INFO CB RMS: 1.240 ppm Count: 153 Average Difference: -0.173 +/- 1.232 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 161 Average Difference: -0.145 +/- 0.595 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (T): N 124.188 124.188 121.024 3.164 RESID 2 (T): HA 3.983 3.983 4.379 -0.396 RESID 2 (T): C 171.971 171.971 172.918 -0.947 RESID 2 (T): CA 63.551 63.551 61.827 1.724 RESID 2 (T): CB 69.619 69.619 70.038 -0.419 RESID 2 (T): H 8.667 8.667 8.467 0.200 RESID 3 (E): N 127.895 127.895 124.347 3.548 RESID 3 (E): HA 5.280 5.280 4.350 0.930 RESID 3 (E): C 175.089 175.089 174.935 0.154 RESID 3 (E): CA 53.636 53.636 55.980 -2.344 RESID 3 (E): CB 32.029 32.029 31.067 0.962 RESID 3 (E): H 8.316 8.316 8.462 -0.146 RESID 4 (Y): N 123.375 123.375 126.229 -2.854 RESID 4 (Y): HA 5.131 5.131 4.607 0.524 RESID 4 (Y): C 174.621 174.621 174.718 -0.097 RESID 4 (Y): CA 56.649 56.649 56.577 0.072 RESID 4 (Y): CB 41.323 41.323 39.596 1.727 RESID 4 (Y): H 8.739 8.739 8.730 0.009 RESID 5 (K): N 125.147 125.147 126.553 -1.406 RESID 5 (K): HA 5.168 5.168 4.670 0.498 RESID 5 (K): C 175.291 175.291 175.084 0.207 RESID 5 (K): CA 55.145 55.145 55.481 -0.336 RESID 5 (K): CB 32.225 32.225 32.127 0.098 RESID 5 (K): H 9.142 9.142 8.824 0.318 RESID 6 (L): N 127.306 127.306 126.242 1.064 RESID 6 (L): HA 4.970 4.970 4.354 0.616 RESID 6 (L): C 175.298 175.298 175.876 -0.578 RESID 6 (L): CA 52.743 52.743 54.093 -1.350 RESID 6 (L): CB 43.063 43.063 41.861 1.202 RESID 6 (L): H 9.150 9.150 8.195 0.955 RESID 7 (V): N 123.170 123.170 125.802 -2.632 RESID 7 (V): HA 4.827 4.827 4.380 0.447 RESID 7 (V): C 174.230 174.230 175.299 -1.069 RESID 7 (V): CB 34.048 34.048 32.400 1.648 RESID 7 (V): H 8.113 8.113 8.824 -0.711 RESID 8 (V): N 129.854 129.854 127.815 2.039 RESID 8 (V): HA 4.669 4.669 4.622 0.047 RESID 8 (V): C 175.377 175.377 175.969 -0.592 RESID 8 (V): CA 61.935 61.935 60.611 1.324 RESID 8 (V): CB 32.496 32.496 32.188 0.308 RESID 8 (V): H 8.707 8.707 8.810 -0.103 RESID 9 (V): N 121.835 121.835 122.667 -0.832 RESID 9 (V): HA 4.616 4.616 4.499 0.117 RESID 9 (V): C 172.824 172.824 174.972 -2.148 RESID 9 (V): CA 58.963 58.963 59.027 -0.064 RESID 9 (V): CB 35.405 35.405 32.709 2.696 RESID 9 (V): H 9.107 9.107 7.952 1.155 RESID 10 (G): N 109.233 109.233 107.358 1.875 RESID 10 (G): C 172.504 172.504 172.747 -0.243 RESID 10 (G): CA 43.848 43.848 43.509 0.339 RESID 10 (G): H 7.394 7.394 8.207 -0.813 RESID 11 (A): N 123.120 123.120 121.115 2.005 RESID 11 (A): HA 4.547 4.547 4.636 -0.089 RESID 11 (A): C 177.371 177.371 176.436 0.935 RESID 11 (A): CA 52.236 52.236 52.193 0.043 RESID 11 (A): CB 19.807 19.807 19.723 0.084 RESID 11 (A): H 9.054 9.054 8.452 0.602 RESID 12 (G): N 107.391 107.391 106.705 0.686 RESID 12 (G): C 176.858 176.858 175.617 1.241 RESID 12 (G): CA 46.465 46.465 45.183 1.282 RESID 12 (G): H 8.694 8.694 8.038 0.656 RESID 13 (G): N 114.596 114.596 107.417 7.179 RESID 13 (G): C 174.661 174.661 173.731 0.930 RESID 13 (G): CA 46.545 46.545 45.685 0.859 RESID 13 (G): H 8.916 8.916 8.687 0.229 RESID 14 (V): N 113.376 113.376 114.756 -1.380 RESID 14 (V): HA 4.008 4.008 4.531 -0.523 RESID 14 (V): C 174.469 174.469 175.261 -0.792 RESID 14 (V): CA 62.825 62.825 59.043 3.782 RESID 14 (V): CB 31.740 31.740 32.074 -0.334 RESID 14 (V): H 7.427 7.427 7.630 -0.203 RESID 15 (G): N 109.392 109.392 114.891 -5.499 RESID 15 (G): C 173.254 173.254 174.532 -1.278 RESID 15 (G): CA 45.708 45.708 44.924 0.784 RESID 15 (G): H 8.388 8.388 9.024 -0.636 RESID 16 (K): N 124.844 124.844 121.412 3.432 RESID 16 (K): HA 3.537 3.537 4.029 -0.492 RESID 16 (K): C 179.106 179.106 177.477 1.629 RESID 16 (K): CA 60.990 60.990 59.041 1.949 RESID 16 (K): CB 29.967 29.967 32.166 -2.200 RESID 16 (K): H 9.097 9.097 8.370 0.727 RESID 17 (S): N 121.228 121.228 115.525 5.703 RESID 17 (S): HA 4.292 4.292 4.544 -0.252 RESID 17 (S): C 175.697 175.697 175.924 -0.227 RESID 17 (S): CA 61.346 61.346 61.222 0.124 RESID 17 (S): CB 61.337 61.337 63.161 -1.824 RESID 17 (S): H 9.546 9.546 8.357 1.189 RESID 18 (A): N 126.557 126.557 125.090 1.467 RESID 18 (A): HA 3.946 3.946 3.799 0.147 RESID 18 (A): C 181.834 181.834 179.368 2.466 RESID 18 (A): CA 54.587 54.587 54.781 -0.194 RESID 18 (A): CB 18.539 18.539 17.826 0.713 RESID 18 (A): H 9.189 9.189 7.271 1.918 RESID 19 (L): N 121.712 121.712 114.370 7.342 RESID 19 (L): HA 3.878 3.878 4.003 -0.125 RESID 19 (L): C 177.485 177.485 178.797 -1.312 RESID 19 (L): CA 58.729 58.729 57.733 0.996 RESID 19 (L): CB 43.227 43.227 40.812 2.415 RESID 19 (L): H 8.817 8.817 7.417 1.400 RESID 20 (T): N 118.148 118.148 117.062 1.086 RESID 20 (T): HA 3.401 3.401 4.116 -0.715 RESID 20 (T): C 175.714 175.714 176.566 -0.852 RESID 20 (T): CA 68.122 68.122 66.508 1.614 RESID 20 (T): CB 68.196 68.196 68.550 -0.354 RESID 20 (T): H 7.517 7.517 7.277 0.240 RESID 21 (I): N 121.987 121.987 121.717 0.270 RESID 21 (I): HA 3.302 3.302 3.421 -0.119 RESID 21 (I): C 175.380 175.380 177.467 -2.087 RESID 21 (I): CA 64.278 64.278 64.466 -0.188 RESID 21 (I): CB 36.758 36.758 37.411 -0.653 RESID 21 (I): H 8.950 8.950 7.634 1.316 RESID 22 (Q): N 121.898 121.898 117.850 4.048 RESID 22 (Q): HA 4.334 4.334 3.965 0.369 RESID 22 (Q): C 179.058 179.058 178.411 0.647 RESID 22 (Q): CA 58.796 58.796 58.696 0.100 RESID 22 (Q): CB 29.752 29.752 28.307 1.445 RESID 22 (Q): H 8.094 8.094 7.620 0.474 RESID 23 (L): N 121.426 121.426 118.623 2.803 RESID 23 (L): HA 3.765 3.765 4.037 -0.272 RESID 23 (L): C 178.155 178.155 178.345 -0.190 RESID 23 (L): CA 58.304 58.304 56.541 1.763 RESID 23 (L): CB 40.637 40.637 41.984 -1.347 RESID 23 (L): H 7.746 7.746 7.355 0.391 RESID 24 (I): N 115.325 115.325 116.207 -0.882 RESID 24 (I): HA 3.697 3.697 3.683 0.014 RESID 24 (I): C 177.421 177.421 177.052 0.369 RESID 24 (I): CA 62.050 62.050 63.390 -1.340 RESID 24 (I): CB 37.183 37.183 37.509 -0.326 RESID 24 (I): H 8.115 8.115 7.351 0.764 RESID 25 (Q): N 117.213 117.213 116.525 0.688 RESID 25 (Q): HA 4.539 4.539 4.311 0.228 RESID 25 (Q): C 176.149 176.149 174.168 1.981 RESID 25 (Q): CA 55.234 55.234 55.922 -0.688 RESID 25 (Q): CB 30.184 30.184 30.968 -0.784 RESID 25 (Q): H 8.887 8.887 8.330 0.557 RESID 26 (N): N 117.820 117.820 116.640 1.180 RESID 26 (N): HA 4.807 4.807 4.793 0.014 RESID 26 (N): C 174.051 174.051 173.418 0.633 RESID 26 (N): CA 54.310 54.310 53.648 0.662 RESID 26 (N): CB 37.184 37.184 38.141 -0.957 RESID 26 (N): H 7.982 7.982 8.399 -0.417 RESID 27 (H): N 112.968 112.968 116.872 -3.904 RESID 27 (H): HA 4.889 4.889 4.683 0.206 RESID 27 (H): C 172.514 172.514 172.772 -0.258 RESID 27 (H): CA 54.314 54.314 55.355 -1.041 RESID 27 (H): CB 32.616 32.616 30.812 1.804 RESID 27 (H): H 6.804 6.804 7.763 -0.959 RESID 28 (F): N 123.605 123.605 122.789 0.816 RESID 28 (F): HA 4.914 4.914 4.330 0.584 RESID 28 (F): C 174.641 174.641 174.385 0.256 RESID 28 (F): CA 55.754 55.754 58.384 -2.630 RESID 28 (F): CB 40.573 40.573 38.682 1.891 RESID 28 (F): H 8.462 8.462 8.574 -0.112 RESID 29 (V): N 126.695 126.695 126.805 -0.110 RESID 29 (V): HA 3.911 3.911 3.933 -0.022 RESID 29 (V): C 173.764 173.764 175.751 -1.987 RESID 29 (V): CA 61.275 61.275 61.810 -0.535 RESID 29 (V): CB 33.154 33.154 33.275 -0.121 RESID 29 (V): H 7.537 7.537 7.965 -0.428 RESID 30 (D): N 123.271 123.271 123.415 -0.144 RESID 30 (D): HA 4.185 4.185 4.794 -0.609 RESID 30 (D): C 176.129 176.129 175.484 0.645 RESID 30 (D): CA 54.662 54.662 55.229 -0.567 RESID 30 (D): CB 41.323 41.323 42.145 -0.822 RESID 30 (D): H 7.618 7.618 8.511 -0.893 RESID 31 (E): N 119.730 119.730 118.264 1.466 RESID 31 (E): HA 4.262 4.262 4.427 -0.165 RESID 31 (E): C 174.901 174.901 174.809 0.092 RESID 31 (E): CA 56.137 56.137 56.672 -0.535 RESID 31 (E): CB 30.459 30.459 28.427 2.032 RESID 31 (E): H 7.857 7.857 8.219 -0.362 RESID 32 (Y): N 123.296 123.296 121.164 2.132 RESID 32 (Y): HA 4.486 4.486 4.895 -0.409 RESID 32 (Y): C 174.370 174.370 174.014 0.356 RESID 32 (Y): CA 57.511 57.511 57.449 0.062 RESID 32 (Y): CB 39.199 39.199 40.213 -1.014 RESID 32 (Y): H 8.244 8.244 8.125 0.119 RESID 33 (D): N 127.452 127.452 123.023 4.429 RESID 33 (D): HA 4.891 4.891 4.481 0.410 RESID 33 (D): CA 51.207 51.207 51.272 -0.065 RESID 33 (D): CB 41.837 41.837 42.037 -0.200 RESID 33 (D): H 8.158 8.158 8.200 -0.042 RESID 34 (P): HA 4.405 4.405 4.515 -0.110 RESID 34 (P): C 176.938 176.938 176.961 -0.023 RESID 34 (P): CA 63.068 63.068 64.207 -1.139 RESID 34 (P): CB 32.089 32.089 32.398 -0.309 RESID 35 (S): N 117.575 117.575 110.734 6.841 RESID 35 (S): HA 4.433 4.433 4.521 -0.088 RESID 35 (S): C 174.777 174.777 172.802 1.975 RESID 35 (S): CA 58.346 58.346 58.431 -0.085 RESID 35 (S): CB 63.704 63.704 62.814 0.890 RESID 35 (S): H 8.495 8.495 7.741 0.754 RESID 36 (I): N 123.018 123.018 116.392 6.626 RESID 36 (I): HA 4.219 4.219 4.381 -0.162 RESID 36 (I): C 175.966 175.966 174.590 1.376 RESID 36 (I): CA 61.665 61.665 59.644 2.021 RESID 36 (I): CB 38.745 38.745 40.861 -2.116 RESID 36 (I): H 7.919 7.919 7.616 0.303 RESID 37 (E): N 124.699 124.699 119.338 5.361 RESID 37 (E): HA 4.381 4.381 4.270 0.111 RESID 37 (E): C 179.069 179.069 175.311 3.758 RESID 37 (E): CA 56.223 56.223 56.730 -0.507 RESID 37 (E): CB 30.616 30.616 30.949 -0.333 RESID 37 (E): H 8.201 8.201 8.489 -0.288 RESID 38 (D): N 121.902 121.902 116.016 5.886 RESID 38 (D): HA 4.622 4.622 4.546 0.076 RESID 38 (D): C 174.634 174.634 173.821 0.813 RESID 38 (D): CA 54.095 54.095 53.697 0.398 RESID 38 (D): CB 41.837 41.837 40.575 1.262 RESID 38 (D): H 8.094 8.094 7.872 0.222 RESID 39 (S): N 114.779 114.779 114.170 0.609 RESID 39 (S): HA 4.923 4.923 4.524 0.399 RESID 39 (S): C 173.339 173.339 172.204 1.135 RESID 39 (S): CA 57.023 57.023 57.422 -0.400 RESID 39 (S): CB 64.751 64.751 64.722 0.030 RESID 39 (S): H 7.792 7.792 7.178 0.614 RESID 40 (Y): N 124.235 124.235 120.378 3.857 RESID 40 (Y): HA 4.662 4.662 4.739 -0.077 RESID 40 (Y): C 173.910 173.910 173.141 0.769 RESID 40 (Y): CA 56.944 56.944 57.425 -0.481 RESID 40 (Y): CB 41.323 41.323 42.056 -0.733 RESID 40 (Y): H 8.976 8.976 8.884 0.092 RESID 41 (R): N 121.906 121.906 118.652 3.254 RESID 41 (R): HA 5.802 5.802 5.141 0.661 RESID 41 (R): C 176.150 176.150 174.784 1.366 RESID 41 (R): CA 54.129 54.129 54.645 -0.516 RESID 41 (R): CB 34.105 34.105 34.079 0.026 RESID 41 (R): H 8.238 8.238 8.496 -0.258 RESID 42 (K): N 123.924 123.924 121.692 2.232 RESID 42 (K): HA 4.508 4.508 4.640 -0.132 RESID 42 (K): C 173.710 173.710 174.850 -1.140 RESID 42 (K): CA 55.651 55.651 54.263 1.388 RESID 42 (K): CB 38.139 38.139 36.557 1.582 RESID 42 (K): H 8.705 8.705 8.816 -0.111 RESID 43 (Q): N 130.301 130.301 126.068 4.233 RESID 43 (Q): HA 5.230 5.230 4.681 0.549 RESID 43 (Q): C 175.254 175.254 174.813 0.441 RESID 43 (Q): CA 55.496 55.496 55.522 -0.026 RESID 43 (Q): CB 29.892 29.892 29.545 0.347 RESID 43 (Q): H 8.897 8.897 8.633 0.264 RESID 44 (V): N 122.354 122.354 121.733 0.621 RESID 44 (V): HA 4.772 4.772 4.617 0.155 RESID 44 (V): C 173.116 173.116 173.028 0.088 RESID 44 (V): CA 59.238 59.238 59.190 0.048 RESID 44 (V): CB 35.888 35.888 35.138 0.750 RESID 44 (V): H 9.104 9.104 8.626 0.478 RESID 45 (V): N 122.385 122.385 120.953 1.432 RESID 45 (V): HA 4.462 4.462 4.525 -0.063 RESID 45 (V): C 175.450 175.450 174.803 0.647 RESID 45 (V): CA 61.832 61.832 60.261 1.571 RESID 45 (V): CB 32.228 32.228 32.728 -0.500 RESID 45 (V): H 8.100 8.100 8.351 -0.251 RESID 46 (I): N 126.953 126.953 130.161 -3.208 RESID 46 (I): HA 3.995 3.995 4.056 -0.061 RESID 46 (I): C 176.424 176.424 176.016 0.408 RESID 46 (I): CA 60.343 60.343 59.981 0.362 RESID 46 (I): CB 40.096 40.096 36.908 3.188 RESID 46 (I): H 8.118 8.118 7.901 0.217 RESID 47 (D): N 132.206 132.206 128.696 3.510 RESID 47 (D): HA 4.267 4.267 4.419 -0.152 RESID 47 (D): C 176.121 176.121 176.632 -0.511 RESID 47 (D): CA 55.267 55.267 54.458 0.809 RESID 47 (D): CB 39.203 39.203 40.205 -1.002 RESID 47 (D): H 9.605 9.605 9.120 0.485 RESID 48 (G): N 104.275 104.275 104.636 -0.361 RESID 48 (G): C 173.219 173.219 173.625 -0.406 RESID 48 (G): CA 45.318 45.318 45.468 -0.150 RESID 48 (G): H 8.332 8.332 8.628 -0.296 RESID 49 (E): N 123.384 123.384 120.038 3.346 RESID 49 (E): HA 4.691 4.691 4.580 0.111 RESID 49 (E): C 175.614 175.614 175.430 0.184 RESID 49 (E): CA 54.719 54.719 54.121 0.598 RESID 49 (E): CB 31.803 31.803 30.874 0.929 RESID 49 (E): H 7.684 7.684 7.449 0.235 RESID 50 (T): N 127.153 127.153 122.316 4.837 RESID 50 (T): HA 4.727 4.727 4.250 0.477 RESID 50 (T): C 173.530 173.530 174.413 -0.883 RESID 50 (T): CA 63.521 63.521 65.479 -1.958 RESID 50 (T): CB 68.478 68.478 68.959 -0.481 RESID 50 (T): H 8.951 8.951 8.701 0.250 RESID 51 (C): N 124.835 124.835 122.671 2.164 RESID 51 (C): HA 5.086 5.086 4.576 0.510 RESID 51 (C): C 170.937 170.937 172.526 -1.589 RESID 51 (C): CA 56.423 56.423 58.231 -1.808 RESID 51 (C): CB 31.549 31.549 32.333 -0.784 RESID 51 (C): H 9.424 9.424 9.121 0.303 RESID 52 (L): N 123.111 123.111 121.871 1.240 RESID 52 (L): HA 4.943 4.943 4.528 0.415 RESID 52 (L): C 175.044 175.044 175.254 -0.210 RESID 52 (L): CA 53.372 53.372 54.253 -0.881 RESID 52 (L): CB 44.304 44.304 43.624 0.680 RESID 52 (L): H 8.803 8.803 8.953 -0.150 RESID 53 (L): N 124.540 124.540 125.513 -0.973 RESID 53 (L): HA 4.888 4.888 4.859 0.029 RESID 53 (L): C 174.358 174.358 175.513 -1.155 RESID 53 (L): CA 53.490 53.490 53.874 -0.384 RESID 53 (L): CB 42.195 42.195 42.738 -0.543 RESID 53 (L): H 9.054 9.054 9.053 0.001 RESID 54 (D): N 126.666 126.666 125.967 0.699 RESID 54 (D): HA 5.225 5.225 4.931 0.294 RESID 54 (D): C 174.846 174.846 175.306 -0.460 RESID 54 (D): CA 53.040 53.040 54.387 -1.347 RESID 54 (D): CB 42.622 42.622 41.007 1.615 RESID 54 (D): H 8.739 8.739 8.671 0.068 RESID 55 (I): N 125.100 125.100 124.089 1.011 RESID 55 (I): HA 4.690 4.690 4.381 0.309 RESID 55 (I): C 174.745 174.745 175.105 -0.360 RESID 55 (I): CA 60.331 60.331 59.324 1.007 RESID 55 (I): CB 39.682 39.682 37.029 2.653 RESID 55 (I): H 9.115 9.115 7.993 1.122 RESID 56 (L): N 131.208 131.208 129.000 2.208 RESID 56 (L): HA 4.667 4.667 4.568 0.099 RESID 56 (L): C 174.063 174.063 174.485 -0.422 RESID 56 (L): CA 53.795 53.795 53.826 -0.031 RESID 56 (L): CB 42.256 42.256 44.632 -2.376 RESID 56 (L): H 9.014 9.014 9.064 -0.050 RESID 57 (D): N 128.415 128.415 127.990 0.425 RESID 57 (D): HA 4.783 4.783 5.030 -0.247 RESID 57 (D): C 176.341 176.341 176.209 0.132 RESID 57 (D): CA 52.988 52.988 52.465 0.523 RESID 57 (D): CB 41.837 41.837 42.479 -0.642 RESID 57 (D): H 8.657 8.657 8.020 0.637 RESID 58 (T): N 114.950 114.950 116.457 -1.507 RESID 58 (T): HA 4.425 4.425 4.359 0.066 RESID 58 (T): C 172.734 172.734 174.516 -1.782 RESID 58 (T): CA 61.488 61.488 61.427 0.061 RESID 58 (T): CB 71.398 71.398 70.188 1.210 RESID 58 (T): H 7.369 7.369 7.674 -0.305 RESID 59 (A): N 123.940 123.940 121.612 2.328 RESID 59 (A): HA 4.764 4.764 4.225 0.539 RESID 59 (A): C 179.480 179.480 177.763 1.717 RESID 59 (A): CA 51.422 51.422 52.885 -1.463 RESID 59 (A): CB 20.796 20.796 19.487 1.309 RESID 59 (A): H 8.329 8.329 8.281 0.048 RESID 60 (G): N 112.527 112.527 107.020 5.507 RESID 60 (G): C 174.938 174.938 174.423 0.515 RESID 60 (G): CA 46.057 46.057 46.006 0.051 RESID 60 (G): H 9.397 9.397 8.437 0.960 RESID 61 (Q): N 120.877 120.877 120.805 0.072 RESID 61 (Q): HA 4.422 4.422 4.769 -0.347 RESID 61 (Q): C 176.298 176.298 175.158 1.140 RESID 61 (Q): CA 56.355 56.355 55.496 0.859 RESID 61 (Q): CB 29.438 29.438 29.818 -0.380 RESID 61 (Q): H 8.237 8.237 8.414 -0.177 RESID 62 (E): N 123.751 123.751 123.069 0.682 RESID 62 (E): HA 4.208 4.208 4.493 -0.285 RESID 62 (E): C 177.032 177.032 175.415 1.617 RESID 62 (E): CA 57.801 57.801 56.375 1.426 RESID 62 (E): CB 29.834 29.834 32.185 -2.351 RESID 62 (E): H 8.738 8.738 8.701 0.037 RESID 63 (E): N 121.861 121.861 122.137 -0.276 RESID 63 (E): HA 4.228 4.228 4.479 -0.251 RESID 63 (E): C 176.145 176.145 175.210 0.935 RESID 63 (E): CA 57.026 57.026 55.828 1.198 RESID 63 (E): CB 30.231 30.231 29.059 1.172 RESID 63 (E): H 8.607 8.607 8.651 -0.044 RESID 64 (Y): N 121.801 121.801 121.480 0.321 RESID 64 (Y): HA 4.587 4.587 4.701 -0.114 RESID 64 (Y): C 175.965 175.965 175.579 0.386 RESID 64 (Y): CA 58.160 58.160 56.824 1.336 RESID 64 (Y): CB 38.288 38.288 37.901 0.387 RESID 64 (Y): H 8.225 8.225 7.792 0.433 RESID 65 (S): N 120.137 120.137 120.807 -0.670 RESID 65 (S): HA 4.269 4.269 4.344 -0.075 RESID 65 (S): C 174.912 174.912 175.749 -0.837 RESID 65 (S): CA 58.755 58.755 59.324 -0.569 RESID 65 (S): CB 63.755 63.755 63.741 0.014 RESID 65 (S): H 7.884 7.884 8.752 -0.868 RESID 66 (A): N 127.848 127.848 126.080 1.768 RESID 66 (A): HA 4.193 4.193 4.033 0.160 RESID 66 (A): C 179.820 179.820 179.671 0.149 RESID 66 (A): CA 54.595 54.595 54.874 -0.279 RESID 66 (A): CB 18.264 18.264 18.284 -0.020 RESID 66 (A): H 8.706 8.706 8.542 0.164 RESID 67 (M): N 118.448 118.448 116.399 2.049 RESID 67 (M): HA 4.271 4.271 3.814 0.457 RESID 67 (M): C 177.098 177.098 177.928 -0.830 RESID 67 (M): CA 56.915 56.915 58.298 -1.383 RESID 67 (M): CB 32.031 32.031 32.189 -0.158 RESID 67 (M): H 8.007 8.007 8.142 -0.135 RESID 68 (R): N 121.351 121.351 119.431 1.920 RESID 68 (R): HA 3.793 3.793 4.042 -0.249 RESID 68 (R): C 177.730 177.730 178.619 -0.889 RESID 68 (R): CA 59.093 59.093 59.587 -0.494 RESID 68 (R): CB 30.118 30.118 29.643 0.475 RESID 68 (R): H 7.761 7.761 7.763 -0.002 RESID 69 (D): N 119.938 119.938 117.749 2.189 RESID 69 (D): HA 4.286 4.286 4.520 -0.234 RESID 69 (D): C 177.998 177.998 178.363 -0.365 RESID 69 (D): CA 57.555 57.555 57.315 0.240 RESID 69 (D): CB 40.401 40.401 40.482 -0.081 RESID 69 (D): H 8.077 8.077 7.971 0.106 RESID 70 (Q): N 119.151 119.151 120.080 -0.929 RESID 70 (Q): HA 4.050 4.050 4.062 -0.012 RESID 70 (Q): C 178.837 178.837 178.373 0.464 RESID 70 (Q): CA 58.920 58.920 58.729 0.191 RESID 70 (Q): CB 28.063 28.063 28.530 -0.467 RESID 70 (Q): H 7.789 7.789 7.182 0.607 RESID 71 (Y): N 119.847 119.847 118.905 0.942 RESID 71 (Y): HA 4.548 4.548 4.495 0.053 RESID 71 (Y): C 178.680 178.680 179.266 -0.586 RESID 71 (Y): CA 58.785 58.785 59.396 -0.611 RESID 71 (Y): CB 36.986 36.986 38.227 -1.242 RESID 71 (Y): H 8.131 8.131 8.003 0.128 RESID 72 (M): N 119.987 119.987 117.584 2.403 RESID 72 (M): HA 4.402 4.402 4.469 -0.067 RESID 72 (M): C 177.008 177.008 178.505 -1.497 RESID 72 (M): CA 59.028 59.028 59.634 -0.606 RESID 72 (M): CB 32.709 32.709 32.216 0.493 RESID 72 (M): H 8.380 8.380 8.629 -0.249 RESID 73 (R): N 117.792 117.792 115.042 2.750 RESID 73 (R): HA 3.914 3.914 4.320 -0.406 RESID 73 (R): C 178.169 178.169 177.365 0.804 RESID 73 (R): CA 59.493 59.493 58.145 1.348 RESID 73 (R): CB 30.100 30.100 30.799 -0.699 RESID 73 (R): H 7.992 7.992 7.680 0.312 RESID 74 (T): N 110.012 110.012 109.268 0.744 RESID 74 (T): HA 4.242 4.242 4.438 -0.196 RESID 74 (T): C 175.640 175.640 174.007 1.633 RESID 74 (T): CA 62.863 62.863 61.214 1.649 RESID 74 (T): CB 69.808 69.808 69.675 0.133 RESID 74 (T): H 7.718 7.718 7.701 0.017 RESID 75 (G): N 109.297 109.297 109.082 0.215 RESID 75 (G): C 172.419 172.419 173.630 -1.211 RESID 75 (G): CA 46.504 46.504 43.755 2.749 RESID 75 (G): H 7.852 7.852 7.192 0.660 RESID 76 (E): N 122.399 122.399 122.346 0.053 RESID 76 (E): HA 4.523 4.523 4.207 0.316 RESID 76 (E): C 176.409 176.409 175.766 0.643 RESID 76 (E): CA 56.469 56.469 57.580 -1.111 RESID 76 (E): CB 32.049 32.049 30.762 1.287 RESID 76 (E): H 8.879 8.879 8.179 0.700 RESID 77 (G): N 102.282 102.282 103.957 -1.675 RESID 77 (G): C 170.803 170.803 171.494 -0.691 RESID 77 (G): CA 45.453 45.453 45.046 0.407 RESID 77 (G): H 7.192 7.192 7.356 -0.164 RESID 78 (F): N 122.648 122.648 117.568 5.080 RESID 78 (F): HA 5.448 5.448 5.513 -0.065 RESID 78 (F): C 173.734 173.734 174.048 -0.314 RESID 78 (F): CA 57.065 57.065 56.752 0.313 RESID 78 (F): CB 42.997 42.997 43.877 -0.880 RESID 78 (F): H 8.224 8.224 8.509 -0.285 RESID 79 (L): N 127.298 127.298 122.752 4.546 RESID 79 (L): HA 4.690 4.690 5.119 -0.429 RESID 79 (L): C 174.690 174.690 175.290 -0.600 RESID 79 (L): CA 53.981 53.981 53.961 0.020 RESID 79 (L): CB 43.058 43.058 46.146 -3.088 RESID 79 (L): H 9.189 9.189 9.414 -0.225 RESID 80 (C): N 125.581 125.581 127.503 -1.922 RESID 80 (C): HA 4.689 4.689 4.742 -0.053 RESID 80 (C): C 172.664 172.664 173.738 -1.074 RESID 80 (C): CA 57.767 57.767 57.413 0.353 RESID 80 (C): CB 27.397 27.397 26.373 1.024 RESID 80 (C): H 8.720 8.720 9.337 -0.617 RESID 81 (V): N 127.252 127.252 127.544 -0.292 RESID 81 (V): HA 4.983 4.983 4.937 0.046 RESID 81 (V): C 175.119 175.119 175.232 -0.113 RESID 81 (V): CA 61.275 61.275 61.691 -0.416 RESID 81 (V): CB 33.407 33.407 32.371 1.036 RESID 81 (V): H 9.028 9.028 8.452 0.576 RESID 82 (F): N 125.157 125.157 124.604 0.553 RESID 82 (F): HA 4.992 4.992 5.224 -0.232 RESID 82 (F): C 171.162 171.162 173.698 -2.536 RESID 82 (F): CA 55.349 55.349 54.573 0.776 RESID 82 (F): CB 40.430 40.430 42.308 -1.878 RESID 82 (F): H 9.306 9.306 8.817 0.489 RESID 83 (A): N 122.321 122.321 124.848 -2.527 RESID 83 (A): HA 5.082 5.082 5.019 0.063 RESID 83 (A): C 179.267 179.267 178.849 0.418 RESID 83 (A): CA 49.635 49.635 50.124 -0.489 RESID 83 (A): CB 21.739 21.739 19.494 2.245 RESID 83 (A): H 8.692 8.692 8.466 0.226 RESID 84 (I): N 114.459 114.459 120.691 -6.232 RESID 84 (I): HA 4.054 4.054 3.717 0.337 RESID 84 (I): C 174.164 174.164 176.698 -2.534 RESID 84 (I): CA 63.169 63.169 64.270 -1.101 RESID 84 (I): CB 38.174 38.174 37.520 0.654 RESID 84 (I): H 8.461 8.461 7.616 0.845 RESID 85 (N): N 118.240 118.240 117.959 0.281 RESID 85 (N): HA 5.049 5.049 4.682 0.367 RESID 85 (N): C 174.583 174.583 174.842 -0.259 RESID 85 (N): CA 52.161 52.161 54.178 -2.018 RESID 85 (N): CB 38.132 38.132 38.727 -0.596 RESID 85 (N): H 7.906 7.906 8.531 -0.625 RESID 86 (N): N 120.345 120.345 117.981 2.364 RESID 86 (N): HA 5.080 5.080 4.966 0.114 RESID 86 (N): C 175.090 175.090 175.701 -0.611 RESID 86 (N): CA 52.041 52.041 52.351 -0.310 RESID 86 (N): CB 39.203 39.203 39.701 -0.498 RESID 86 (N): H 7.931 7.931 7.665 0.266 RESID 87 (T): N 125.665 125.665 121.193 4.472 RESID 87 (T): HA 3.772 3.772 4.205 -0.433 RESID 87 (T): C 176.012 176.012 175.672 0.340 RESID 87 (T): CA 66.753 66.753 65.703 1.050 RESID 87 (T): CB 68.400 68.400 69.216 -0.816 RESID 87 (T): H 9.272 9.272 8.879 0.393 RESID 88 (K): N 125.404 125.404 121.705 3.699 RESID 88 (K): HA 4.186 4.186 4.047 0.139 RESID 88 (K): C 178.027 178.027 178.241 -0.214 RESID 88 (K): CA 59.359 59.359 59.794 -0.435 RESID 88 (K): CB 31.292 31.292 32.261 -0.969 RESID 88 (K): H 8.456 8.456 8.042 0.414 RESID 89 (S): N 115.491 115.491 114.727 0.764 RESID 89 (S): HA 4.188 4.188 4.498 -0.310 RESID 89 (S): C 175.751 175.751 176.249 -0.498 RESID 89 (S): CA 61.751 61.751 61.376 0.375 RESID 89 (S): CB 63.530 63.530 63.072 0.459 RESID 89 (S): H 7.970 7.970 7.661 0.309 RESID 90 (F): N 125.899 125.899 122.160 3.739 RESID 90 (F): HA 4.037 4.037 4.216 -0.179 RESID 90 (F): C 177.267 177.267 176.842 0.425 RESID 90 (F): CA 59.688 59.688 60.754 -1.066 RESID 90 (F): CB 40.175 40.175 39.233 0.942 RESID 90 (F): H 7.419 7.419 7.712 -0.293 RESID 91 (E): N 122.834 122.834 117.835 4.999 RESID 91 (E): HA 3.787 3.787 3.794 -0.007 RESID 91 (E): C 179.628 179.628 178.228 1.400 RESID 91 (E): CA 59.004 59.004 59.110 -0.106 RESID 91 (E): CB 29.261 29.261 29.368 -0.107 RESID 91 (E): H 8.449 8.449 7.634 0.815 RESID 92 (D): N 118.617 118.617 120.559 -1.942 RESID 92 (D): HA 4.553 4.553 4.409 0.144 RESID 92 (D): C 177.582 177.582 178.657 -1.075 RESID 92 (D): CA 56.171 56.171 57.007 -0.836 RESID 92 (D): CB 41.184 41.184 40.754 0.430 RESID 92 (D): H 8.492 8.492 7.518 0.974 RESID 93 (I): N 121.939 121.939 117.777 4.162 RESID 93 (I): HA 3.954 3.954 3.940 0.014 RESID 93 (I): C 177.442 177.442 177.714 -0.272 RESID 93 (I): CA 62.370 62.370 63.272 -0.902 RESID 93 (I): CB 34.570 34.570 36.536 -1.966 RESID 93 (I): H 7.583 7.583 7.780 -0.197 RESID 94 (H): N 118.387 118.387 119.784 -1.397 RESID 94 (H): HA 4.273 4.273 4.432 -0.159 RESID 94 (H): C 177.345 177.345 177.081 0.264 RESID 94 (H): CA 60.090 60.090 59.827 0.263 RESID 94 (H): CB 30.512 30.512 30.294 0.217 RESID 94 (H): H 7.799 7.799 7.452 0.347 RESID 95 (Q): N 117.673 117.673 118.568 -0.895 RESID 95 (Q): HA 3.941 3.941 3.844 0.097 RESID 95 (Q): C 179.155 179.155 178.393 0.762 RESID 95 (Q): CA 58.371 58.371 58.315 0.056 RESID 95 (Q): CB 27.807 27.807 27.855 -0.048 RESID 95 (Q): H 7.468 7.468 7.679 -0.211 RESID 96 (Y): N 120.407 120.407 121.018 -0.611 RESID 96 (Y): HA 4.064 4.064 4.273 -0.209 RESID 96 (Y): C 177.660 177.660 177.871 -0.211 RESID 96 (Y): CA 62.847 62.847 60.524 2.323 RESID 96 (Y): CB 37.795 37.795 38.301 -0.506 RESID 96 (Y): H 7.600 7.600 8.395 -0.795 RESID 97 (R): N 119.974 119.974 119.372 0.602 RESID 97 (R): HA 3.616 3.616 3.683 -0.067 RESID 97 (R): C 177.618 177.618 178.129 -0.511 RESID 97 (R): CA 59.938 59.938 59.399 0.539 RESID 97 (R): CB 28.599 28.599 29.486 -0.887 RESID 97 (R): H 8.395 8.395 7.780 0.615 RESID 98 (E): N 118.351 118.351 117.900 0.451 RESID 98 (E): HA 3.781 3.781 3.880 -0.099 RESID 98 (E): C 178.982 178.982 178.833 0.149 RESID 98 (E): CA 58.900 58.900 59.293 -0.393 RESID 98 (E): CB 29.435 29.435 28.922 0.513 RESID 98 (E): H 7.970 7.970 7.443 0.527 RESID 99 (Q): N 121.350 121.350 118.917 2.433 RESID 99 (Q): HA 3.946 3.946 3.990 -0.044 RESID 99 (Q): C 177.701 177.701 178.403 -0.702 RESID 99 (Q): CA 59.037 59.037 58.584 0.453 RESID 99 (Q): CB 27.938 27.938 28.563 -0.625 RESID 99 (Q): H 7.907 7.907 7.542 0.365 RESID 100 (I): N 121.310 121.310 119.873 1.437 RESID 100 (I): HA 3.177 3.177 3.177 -0.000 RESID 100 (I): C 177.199 177.199 177.528 -0.329 RESID 100 (I): CA 65.682 65.682 65.583 0.099 RESID 100 (I): CB 37.874 37.874 37.252 0.622 RESID 100 (I): H 7.920 7.920 7.372 0.548 RESID 101 (K): N 118.584 118.584 118.299 0.285 RESID 101 (K): HA 3.951 3.951 4.144 -0.193 RESID 101 (K): C 179.476 179.476 179.241 0.235 RESID 101 (K): CA 59.571 59.571 59.284 0.287 RESID 101 (K): CB 32.227 32.227 31.960 0.267 RESID 101 (K): H 7.782 7.782 7.498 0.284 RESID 102 (R): N 119.152 119.152 119.185 -0.033 RESID 102 (R): HA 4.082 4.082 4.001 0.081 RESID 102 (R): C 179.582 179.582 178.640 0.942 RESID 102 (R): CA 58.946 58.946 59.210 -0.264 RESID 102 (R): CB 30.097 30.097 30.104 -0.007 RESID 102 (R): H 7.777 7.777 7.234 0.543 RESID 103 (V): N 119.544 119.544 119.067 0.477 RESID 103 (V): HA 3.837 3.837 3.717 0.120 RESID 103 (V): C 177.919 177.919 177.754 0.165 RESID 103 (V): CA 65.393 65.393 65.618 -0.225 RESID 103 (V): CB 31.599 31.599 31.668 -0.069 RESID 103 (V): H 8.282 8.282 7.738 0.544 RESID 104 (K): N 117.592 117.592 115.090 2.502 RESID 104 (K): HA 4.269 4.269 4.211 0.058 RESID 104 (K): C 175.878 175.878 177.002 -1.124 RESID 104 (K): CA 54.797 54.797 56.650 -1.853 RESID 104 (K): CB 30.687 30.687 32.373 -1.686 RESID 104 (K): H 8.117 8.117 8.170 -0.053 RESID 105 (D): N 122.118 122.118 117.545 4.573 RESID 105 (D): HA 4.306 4.306 4.421 -0.115 RESID 105 (D): C 174.496 174.496 174.742 -0.246 RESID 105 (D): CA 54.442 54.442 55.103 -0.661 RESID 105 (D): CB 39.792 39.792 39.460 0.332 RESID 105 (D): H 7.958 7.958 7.859 0.099 RESID 106 (S): N 110.372 110.372 111.695 -1.323 RESID 106 (S): HA 4.565 4.565 4.780 -0.215 RESID 106 (S): C 172.985 172.985 173.042 -0.057 RESID 106 (S): CA 56.779 56.779 57.311 -0.532 RESID 106 (S): CB 65.259 65.259 66.499 -1.240 RESID 106 (S): H 7.539 7.539 7.687 -0.148 RESID 107 (D): N 123.301 123.301 118.767 4.534 RESID 107 (D): HA 4.665 4.665 4.538 0.127 RESID 107 (D): C 176.066 176.066 175.553 0.513 RESID 107 (D): CA 54.267 54.267 55.051 -0.784 RESID 107 (D): CB 41.837 41.837 41.138 0.699 RESID 107 (D): H 8.385 8.385 8.681 -0.296 RESID 108 (D): N 122.347 122.347 121.370 0.977 RESID 108 (D): HA 4.882 4.882 4.920 -0.038 RESID 108 (D): C 174.386 174.386 175.561 -1.175 RESID 108 (D): CA 53.143 53.143 53.444 -0.301 RESID 108 (D): CB 41.323 41.323 40.522 0.801 RESID 108 (D): H 8.404 8.404 8.158 0.246 RESID 109 (V): N 123.609 123.609 117.675 5.934 RESID 109 (V): HA 4.337 4.337 4.414 -0.077 RESID 109 (V): CA 58.984 58.984 57.076 1.908 RESID 109 (V): CB 34.932 34.932 32.617 2.315 RESID 109 (V): H 7.649 7.649 7.553 0.096 RESID 110 (P): HA 4.430 4.430 4.451 -0.021 RESID 110 (P): C 175.942 175.942 175.909 0.033 RESID 110 (P): CA 63.872 63.872 62.792 1.080 RESID 110 (P): CB 32.120 32.120 30.403 1.717 RESID 111 (M): N 124.020 124.020 119.436 4.584 RESID 111 (M): HA 5.777 5.777 5.472 0.305 RESID 111 (M): C 173.737 173.737 173.936 -0.199 RESID 111 (M): CA 55.094 55.094 54.496 0.598 RESID 111 (M): CB 37.889 37.889 37.080 0.809 RESID 111 (M): H 8.274 8.274 7.750 0.524 RESID 112 (V): N 118.747 118.747 116.428 2.319 RESID 112 (V): HA 4.341 4.341 4.557 -0.216 RESID 112 (V): C 173.171 173.171 173.649 -0.478 RESID 112 (V): CA 60.943 60.943 60.515 0.428 RESID 112 (V): CB 37.030 37.030 36.731 0.298 RESID 112 (V): H 8.119 8.119 8.485 -0.366 RESID 113 (L): N 129.931 129.931 128.439 1.492 RESID 113 (L): HA 5.157 5.157 5.096 0.061 RESID 113 (L): C 173.496 173.496 175.021 -1.525 RESID 113 (L): CA 53.828 53.828 53.353 0.475 RESID 113 (L): CB 43.876 43.876 42.866 1.010 RESID 113 (L): H 8.918 8.918 8.291 0.627 RESID 114 (V): N 129.371 129.371 127.608 1.763 RESID 114 (V): HA 5.117 5.117 5.126 -0.009 RESID 114 (V): C 173.667 173.667 175.527 -1.860 RESID 114 (V): CA 60.124 60.124 59.810 0.314 RESID 114 (V): CB 35.225 35.225 33.627 1.598 RESID 114 (V): H 9.173 9.173 8.830 0.343 RESID 115 (G): N 115.789 115.789 112.873 2.916 RESID 115 (G): C 171.603 171.603 173.186 -1.583 RESID 115 (G): CA 45.256 45.256 43.332 1.924 RESID 115 (G): H 8.046 8.046 8.698 -0.652 RESID 116 (N): N 122.349 122.349 123.521 -1.172 RESID 116 (N): HA 5.620 5.620 4.597 1.023 RESID 116 (N): C 174.732 174.732 175.446 -0.714 RESID 116 (N): CA 51.492 51.492 51.815 -0.323 RESID 116 (N): CB 41.323 41.323 39.381 1.942 RESID 116 (N): H 8.756 8.756 7.928 0.828 RESID 117 (K): N 113.297 113.297 115.230 -1.933 RESID 117 (K): HA 4.280 4.280 3.924 0.356 RESID 117 (K): C 177.324 177.324 175.218 2.106 RESID 117 (K): CA 57.273 57.273 57.255 0.018 RESID 117 (K): CB 29.775 29.775 29.261 0.514 RESID 117 (K): H 7.342 7.342 8.674 -1.332 RESID 118 (C): N 115.340 115.340 116.981 -1.641 RESID 118 (C): HA 4.292 4.292 4.313 -0.021 RESID 118 (C): C 173.325 173.325 175.128 -1.803 RESID 118 (C): CA 60.698 60.698 58.782 1.916 RESID 118 (C): CB 26.387 26.387 28.412 -2.025 RESID 118 (C): H 8.763 8.763 8.459 0.304 RESID 119 (D): N 118.603 118.603 120.419 -1.816 RESID 119 (D): HA 4.476 4.476 4.558 -0.082 RESID 119 (D): C 175.464 175.464 176.629 -1.165 RESID 119 (D): CA 53.951 53.951 55.282 -1.331 RESID 119 (D): CB 41.323 41.323 41.122 0.201 RESID 119 (D): H 8.613 8.613 7.926 0.687 RESID 120 (L): N 122.098 122.098 120.783 1.315 RESID 120 (L): HA 4.241 4.241 4.114 0.127 RESID 120 (L): C 176.420 176.420 176.975 -0.555 RESID 120 (L): CA 54.723 54.723 55.023 -0.300 RESID 120 (L): CB 41.837 41.837 42.753 -0.916 RESID 120 (L): H 7.802 7.802 7.969 -0.167 RESID 121 (A): N 123.959 123.959 124.114 -0.155 RESID 121 (A): HA 4.214 4.214 4.410 -0.196 RESID 121 (A): C 178.717 178.717 176.681 2.036 RESID 121 (A): CA 53.179 53.179 52.204 0.975 RESID 121 (A): CB 18.871 18.871 18.918 -0.047 RESID 121 (A): H 8.160 8.160 8.360 -0.200 RESID 122 (A): N 123.078 123.078 122.341 0.737 RESID 122 (A): HA 4.524 4.524 4.523 0.001 RESID 122 (A): C 175.272 175.272 176.138 -0.866 RESID 122 (A): CA 51.259 51.259 51.421 -0.162 RESID 122 (A): CB 17.623 17.623 19.485 -1.862 RESID 122 (A): H 7.698 7.698 7.694 0.004 RESID 123 (R): N 121.454 121.454 122.988 -1.534 RESID 123 (R): HA 4.093 4.093 4.397 -0.304 RESID 123 (R): C 176.271 176.271 175.495 0.776 RESID 123 (R): CA 55.596 55.596 55.977 -0.381 RESID 123 (R): CB 32.696 32.696 30.012 2.684 RESID 123 (R): H 7.992 7.992 8.175 -0.183 RESID 124 (T): N 115.617 115.617 117.705 -2.088 RESID 124 (T): HA 4.564 4.564 4.313 0.251 RESID 124 (T): C 174.119 174.119 175.658 -1.539 RESID 124 (T): CA 61.746 61.746 63.657 -1.911 RESID 124 (T): CB 69.094 69.094 69.520 -0.426 RESID 124 (T): H 9.145 9.145 8.375 0.770 RESID 125 (V): N 125.688 125.688 125.311 0.377 RESID 125 (V): HA 4.015 4.015 4.183 -0.168 RESID 125 (V): C 175.658 175.658 175.116 0.542 RESID 125 (V): CA 61.373 61.373 61.734 -0.361 RESID 125 (V): CB 33.147 33.147 30.833 2.314 RESID 125 (V): H 7.618 7.618 8.125 -0.507 RESID 126 (E): N 128.319 128.319 126.923 1.396 RESID 126 (E): HA 4.228 4.228 4.199 0.029 RESID 126 (E): C 177.986 177.986 177.168 0.818 RESID 126 (E): CA 56.323 56.323 56.385 -0.062 RESID 126 (E): CB 30.158 30.158 30.240 -0.082 RESID 126 (E): H 8.727 8.727 7.924 0.803 RESID 127 (S): N 122.970 122.970 117.452 5.518 RESID 127 (S): HA 4.074 4.074 4.158 -0.084 RESID 127 (S): C 176.633 176.633 176.211 0.422 RESID 127 (S): CA 62.598 62.598 61.294 1.304 RESID 127 (S): CB 62.511 62.511 63.117 -0.606 RESID 127 (S): H 9.421 9.421 8.784 0.637 RESID 128 (R): N 119.141 119.141 120.205 -1.064 RESID 128 (R): HA 4.028 4.028 4.028 0.000 RESID 128 (R): C 177.739 177.739 178.540 -0.801 RESID 128 (R): CA 58.785 58.785 59.474 -0.689 RESID 128 (R): CB 29.752 29.752 29.540 0.213 RESID 128 (R): H 8.675 8.675 8.485 0.190 RESID 129 (Q): N 118.050 118.050 118.378 -0.328 RESID 129 (Q): HA 4.091 4.091 4.027 0.064 RESID 129 (Q): C 179.009 179.009 178.273 0.736 RESID 129 (Q): CA 58.389 58.389 58.656 -0.267 RESID 129 (Q): CB 28.916 28.916 28.029 0.887 RESID 129 (Q): H 6.796 6.796 7.765 -0.969 RESID 130 (A): N 124.769 124.769 121.018 3.751 RESID 130 (A): HA 3.933 3.933 3.901 0.032 RESID 130 (A): C 178.155 178.155 179.286 -1.131 RESID 130 (A): CA 54.760 54.760 54.679 0.081 RESID 130 (A): CB 18.546 18.546 17.877 0.669 RESID 130 (A): H 7.017 7.017 7.334 -0.317 RESID 131 (Q): N 119.215 119.215 118.318 0.897 RESID 131 (Q): HA 3.720 3.720 3.825 -0.105 RESID 131 (Q): C 179.387 179.387 178.067 1.320 RESID 131 (Q): CA 58.815 58.815 59.425 -0.611 RESID 131 (Q): CB 28.503 28.503 28.683 -0.180 RESID 131 (Q): H 8.602 8.602 8.112 0.490 RESID 132 (D): N 121.298 121.298 120.372 0.926 RESID 132 (D): HA 4.371 4.371 4.372 -0.001 RESID 132 (D): C 178.855 178.855 178.355 0.500 RESID 132 (D): CA 57.425 57.425 56.930 0.495 RESID 132 (D): CB 40.860 40.860 40.696 0.164 RESID 132 (D): H 8.203 8.203 8.429 -0.226 RESID 133 (L): N 124.786 124.786 120.254 4.532 RESID 133 (L): HA 3.888 3.888 4.022 -0.134 RESID 133 (L): C 178.953 178.953 177.775 1.178 RESID 133 (L): CA 57.827 57.827 57.364 0.463 RESID 133 (L): CB 41.837 41.837 41.826 0.011 RESID 133 (L): H 7.485 7.485 7.374 0.111 RESID 134 (A): N 123.038 123.038 122.126 0.912 RESID 134 (A): HA 3.783 3.783 3.994 -0.211 RESID 134 (A): C 179.902 179.902 179.260 0.642 RESID 134 (A): CA 55.832 55.832 55.504 0.328 RESID 134 (A): CB 18.120 18.120 18.286 -0.166 RESID 134 (A): H 8.426 8.426 7.906 0.520 RESID 135 (R): N 119.537 119.537 117.304 2.233 RESID 135 (R): HA 4.194 4.194 4.017 0.177 RESID 135 (R): C 180.037 180.037 178.520 1.517 RESID 135 (R): CA 59.331 59.331 59.132 0.199 RESID 135 (R): CB 29.864 29.864 30.190 -0.326 RESID 135 (R): H 8.459 8.459 8.459 0.000 RESID 136 (S): N 118.958 118.958 114.070 4.888 RESID 136 (S): HA 4.277 4.277 4.214 0.063 RESID 136 (S): C 176.127 176.127 176.277 -0.150 RESID 136 (S): CA 61.509 61.509 60.598 0.911 RESID 136 (S): CB 62.529 62.529 63.067 -0.538 RESID 136 (S): H 7.944 7.944 7.284 0.660 RESID 137 (Y): N 121.309 121.309 119.171 2.138 RESID 137 (Y): HA 4.907 4.907 4.330 0.577 RESID 137 (Y): C 176.279 176.279 176.332 -0.053 RESID 137 (Y): CA 54.737 54.737 58.004 -3.267 RESID 137 (Y): CB 38.830 38.830 38.680 0.150 RESID 137 (Y): H 7.623 7.623 7.492 0.131 RESID 138 (G): N 112.193 112.193 106.565 5.628 RESID 138 (G): C 175.077 175.077 174.400 0.677 RESID 138 (G): CA 46.439 46.439 45.292 1.147 RESID 138 (G): H 8.328 8.328 7.626 0.702 RESID 139 (I): N 114.227 114.227 116.784 -2.557 RESID 139 (I): HA 5.241 5.241 4.793 0.448 RESID 139 (I): CA 58.420 58.420 57.749 0.671 RESID 139 (I): CB 38.543 38.543 38.484 0.059 RESID 139 (I): H 8.059 8.059 7.474 0.585 RESID 140 (P): HA 4.627 4.627 4.518 0.109 RESID 140 (P): C 174.570 174.570 175.290 -0.720 RESID 140 (P): CA 62.362 62.362 62.433 -0.071 RESID 140 (P): CB 33.057 33.057 32.492 0.565 RESID 141 (Y): N 121.135 121.135 122.581 -1.446 RESID 141 (Y): HA 5.997 5.997 5.358 0.639 RESID 141 (Y): C 174.492 174.492 174.602 -0.110 RESID 141 (Y): CA 54.912 54.912 56.264 -1.352 RESID 141 (Y): CB 40.972 40.972 40.485 0.487 RESID 141 (Y): H 8.252 8.252 8.409 -0.157 RESID 142 (I): N 131.362 131.362 128.908 2.454 RESID 142 (I): HA 3.948 3.948 4.192 -0.244 RESID 142 (I): C 172.977 172.977 174.062 -1.085 RESID 142 (I): CA 59.383 59.383 59.820 -0.437 RESID 142 (I): CB 42.260 42.260 41.900 0.360 RESID 142 (I): H 8.495 8.495 8.308 0.187 RESID 143 (E): N 125.874 125.874 123.615 2.259 RESID 143 (E): HA 4.788 4.788 4.665 0.123 RESID 143 (E): C 176.128 176.128 175.462 0.666 RESID 143 (E): CA 55.647 55.647 55.008 0.639 RESID 143 (E): CB 29.727 29.727 31.823 -2.096 RESID 143 (E): H 7.827 7.827 8.492 -0.665 RESID 144 (T): N 113.629 113.629 113.060 0.569 RESID 144 (T): HA 5.081 5.081 5.182 -0.101 RESID 144 (T): C 176.136 176.136 173.388 2.748 RESID 144 (T): CA 59.464 59.464 59.754 -0.290 RESID 144 (T): CB 73.639 73.639 71.757 1.883 RESID 144 (T): H 8.800 8.800 8.446 0.354 RESID 145 (S): N 113.706 113.706 116.018 -2.312 RESID 145 (S): HA 4.883 4.883 4.748 0.135 RESID 145 (S): C 175.707 175.707 173.925 1.782 RESID 145 (S): CA 57.438 57.438 57.279 0.159 RESID 145 (S): CB 64.470 64.470 65.105 -0.635 RESID 145 (S): H 8.807 8.807 8.257 0.550 RESID 146 (A): N 133.500 133.500 129.709 3.791 RESID 146 (A): HA 3.890 3.890 4.013 -0.123 RESID 146 (A): C 175.632 175.632 177.686 -2.054 RESID 146 (A): CA 54.416 54.416 54.903 -0.487 RESID 146 (A): CB 18.605 18.605 18.605 0.000 RESID 146 (A): H 9.134 9.134 8.653 0.481 RESID 147 (K): N 117.223 117.223 117.235 -0.012 RESID 147 (K): HA 2.616 2.616 4.641 -2.025 RESID 147 (K): C 177.045 177.045 177.311 -0.266 RESID 147 (K): CA 58.119 58.119 59.044 -0.925 RESID 147 (K): CB 33.956 33.956 32.361 1.595 RESID 147 (K): H 7.042 7.042 8.396 -1.354 RESID 148 (T): N 107.404 107.404 108.361 -0.957 RESID 148 (T): HA 4.157 4.157 4.217 -0.060 RESID 148 (T): C 175.979 175.979 174.898 1.081 RESID 148 (T): CA 61.489 61.489 63.191 -1.702 RESID 148 (T): CB 69.911 69.911 68.759 1.152 RESID 148 (T): H 7.721 7.721 7.898 -0.177 RESID 149 (R): N 119.268 119.268 120.547 -1.279 RESID 149 (R): HA 3.476 3.476 3.946 -0.470 RESID 149 (R): C 175.481 175.481 173.977 1.504 RESID 149 (R): CA 59.653 59.653 56.913 2.740 RESID 149 (R): CB 30.445 30.445 28.338 2.107 RESID 149 (R): H 7.814 7.814 8.045 -0.231 RESID 150 (Q): N 125.391 125.391 122.307 3.084 RESID 150 (Q): HA 4.065 4.065 4.490 -0.425 RESID 150 (Q): C 177.007 177.007 175.926 1.081 RESID 150 (Q): CA 57.433 57.433 55.154 2.279 RESID 150 (Q): CB 28.472 28.472 30.984 -2.512 RESID 150 (Q): H 7.833 7.833 7.584 0.249 RESID 151 (G): N 116.380 116.380 114.445 1.935 RESID 151 (G): C 173.581 173.581 174.937 -1.356 RESID 151 (G): CA 46.945 46.945 46.489 0.456 RESID 151 (G): H 8.936 8.936 9.025 -0.089 RESID 152 (V): N 121.822 121.822 119.678 2.144 RESID 152 (V): HA 3.221 3.221 3.583 -0.362 RESID 152 (V): C 177.006 177.006 177.961 -0.955 RESID 152 (V): CA 68.314 68.314 65.897 2.417 RESID 152 (V): CB 31.473 31.473 31.444 0.029 RESID 152 (V): H 7.099 7.099 8.080 -0.981 RESID 153 (E): N 118.087 118.087 118.732 -0.645 RESID 153 (E): HA 3.305 3.305 4.121 -0.816 RESID 153 (E): C 177.163 177.163 178.515 -1.352 RESID 153 (E): CA 60.407 60.407 60.225 0.182 RESID 153 (E): CB 28.787 28.787 28.494 0.293 RESID 153 (E): H 8.271 8.271 8.777 -0.506 RESID 154 (D): N 117.624 117.624 119.298 -1.674 RESID 154 (D): HA 4.205 4.205 4.300 -0.095 RESID 154 (D): C 179.366 179.366 178.283 1.083 RESID 154 (D): CA 57.288 57.288 57.315 -0.027 RESID 154 (D): CB 40.040 40.040 40.468 -0.427 RESID 154 (D): H 8.145 8.145 8.248 -0.103 RESID 155 (A): N 125.270 125.270 120.967 4.303 RESID 155 (A): HA 3.749 3.749 4.062 -0.313 RESID 155 (A): C 177.684 177.684 179.764 -2.080 RESID 155 (A): CA 56.295 56.295 54.652 1.643 RESID 155 (A): CB 17.397 17.397 18.361 -0.964 RESID 155 (A): H 8.603 8.603 7.479 1.124 RESID 156 (F): N 113.772 113.772 119.018 -5.246 RESID 156 (F): HA 3.912 3.912 4.214 -0.302 RESID 156 (F): C 177.975 177.975 177.913 0.062 RESID 156 (F): CA 62.851 62.851 62.176 0.675 RESID 156 (F): CB 39.472 39.472 38.963 0.509 RESID 156 (F): H 7.236 7.236 7.479 -0.243 RESID 157 (Y): N 120.499 120.499 117.607 2.892 RESID 157 (Y): HA 4.355 4.355 4.189 0.166 RESID 157 (Y): C 179.097 179.097 178.206 0.891 RESID 157 (Y): CA 58.309 58.309 60.123 -1.814 RESID 157 (Y): CB 35.012 35.012 37.411 -2.399 RESID 157 (Y): H 9.573 9.573 9.189 0.384 RESID 158 (T): N 118.206 118.206 115.888 2.318 RESID 158 (T): HA 3.903 3.903 3.986 -0.083 RESID 158 (T): C 175.656 175.656 176.467 -0.811 RESID 158 (T): CA 67.484 67.484 66.356 1.129 RESID 158 (T): CB 67.819 67.819 68.256 -0.437 RESID 158 (T): H 8.538 8.538 7.888 0.650 RESID 159 (L): N 122.864 122.864 121.903 0.961 RESID 159 (L): HA 3.871 3.871 4.014 -0.143 RESID 159 (L): C 177.513 177.513 178.063 -0.550 RESID 159 (L): CA 57.991 57.991 57.924 0.067 RESID 159 (L): CB 40.181 40.181 40.892 -0.711 RESID 159 (L): H 7.232 7.232 7.675 -0.443 RESID 160 (V): N 120.322 120.322 118.429 1.893 RESID 160 (V): HA 3.045 3.045 3.230 -0.185 RESID 160 (V): C 177.474 177.474 178.208 -0.734 RESID 160 (V): CA 67.389 67.389 65.925 1.464 RESID 160 (V): CB 30.944 30.944 30.317 0.628 RESID 160 (V): H 7.517 7.517 7.376 0.141 RESID 161 (R): N 120.151 120.151 118.312 1.839 RESID 161 (R): HA 3.772 3.772 3.865 -0.093 RESID 161 (R): C 179.030 179.030 178.836 0.194 RESID 161 (R): CA 60.935 60.935 60.114 0.821 RESID 161 (R): CB 29.586 29.586 29.706 -0.120 RESID 161 (R): H 8.044 8.044 7.487 0.557 RESID 162 (E): N 119.201 119.201 119.367 -0.166 RESID 162 (E): HA 4.050 4.050 4.273 -0.223 RESID 162 (E): C 179.805 179.805 179.232 0.573 RESID 162 (E): CA 58.867 58.867 59.013 -0.146 RESID 162 (E): CB 30.330 30.330 29.577 0.753 RESID 162 (E): H 8.171 8.171 7.593 0.578 RESID 163 (I): N 123.244 123.244 120.134 3.110 RESID 163 (I): HA 3.583 3.583 3.867 -0.284 RESID 163 (I): C 178.906 178.906 178.304 0.602 RESID 163 (I): CA 66.023 66.023 64.897 1.126 RESID 163 (I): CB 38.204 38.204 37.687 0.517 RESID 163 (I): H 8.174 8.174 7.859 0.315 RESID 164 (R): N 119.842 119.842 119.657 0.185 RESID 164 (R): HA 4.140 4.140 4.058 0.082 RESID 164 (R): C 177.532 177.532 178.590 -1.058 RESID 164 (R): CA 58.944 58.944 59.202 -0.258 RESID 164 (R): CB 31.206 31.206 30.149 1.056 RESID 164 (R): H 8.405 8.405 8.143 0.262 RESID 165 (Q): N 116.762 116.762 116.468 0.294 RESID 165 (Q): HA 4.343 4.343 4.166 0.177 RESID 165 (Q): C 175.218 175.218 176.938 -1.720 RESID 165 (Q): CA 56.100 56.100 57.474 -1.374 RESID 165 (Q): CB 29.236 29.236 28.919 0.317 RESID 165 (Q): H 7.646 7.646 7.839 -0.193 N HA C CA CB H RESID 3 (E): 3.548 0.930 0.154 -2.344 0.962 -0.146 RESID 4 (Y): -2.854 0.524 -0.097 0.072 1.727 0.009 RESID 5 (K): -1.406 0.498 0.207 -0.336 0.098 0.318 RESID 6 (L): 1.064 0.616 -0.578 -1.350 1.202 0.955 RESID 7 (V): -2.632 0.447 -1.069 ----- 1.648 -0.711 RESID 8 (V): 2.039 0.047 -0.592 1.324 0.308 -0.103 RESID 9 (V): -0.832 0.117 -2.148 -0.064 2.696 1.155 RESID 10 (G): 1.875 ----- -0.243 0.339 ----- -0.813 RESID 11 (A): 2.005 -0.089 0.935 0.043 0.084 0.602 RESID 12 (G): 0.686 ----- 1.241 1.282 ----- 0.656 RESID 13 (G): 7.179 ----- 0.930 0.859 ----- 0.229 RESID 14 (V): -1.380 -0.523 -0.792 3.782 -0.334 -0.203 RESID 15 (G): -5.499 ----- -1.278 0.784 ----- -0.636 RESID 16 (K): 3.432 -0.492 1.629 1.949 -2.200 0.727 RESID 17 (S): 5.703 -0.252 -0.227 0.124 -1.824 1.189 RESID 18 (A): 1.467 0.147 2.466 -0.194 0.713 1.918 RESID 19 (L): 7.342 -0.125 -1.312 0.996 2.415 1.400 RESID 20 (T): 1.086 -0.715 -0.852 1.614 -0.354 0.240 RESID 21 (I): 0.270 -0.119 -2.087 -0.188 -0.653 1.316 RESID 22 (Q): 4.048 0.369 0.647 0.100 1.445 0.474 RESID 23 (L): 2.803 -0.272 -0.190 1.763 -1.347 0.391 RESID 24 (I): -0.882 0.014 0.369 -1.340 -0.326 0.764 RESID 25 (Q): 0.688 0.228 1.981 -0.688 -0.784 0.557 RESID 26 (N): 1.180 0.014 0.633 0.662 -0.957 -0.417 RESID 27 (H): -3.904 0.206 -0.258 -1.041 1.804 -0.959 RESID 28 (F): 0.816 0.584 0.256 -2.630 1.891 -0.112 RESID 29 (V): -0.110 -0.022 -1.987 -0.535 -0.121 -0.428 RESID 30 (D): -0.144 -0.609 0.645 -0.567 -0.822 -0.893 RESID 31 (E): 1.466 -0.165 0.092 -0.535 2.032 -0.362 RESID 32 (Y): 2.132 -0.409 0.356 0.062 -1.014 0.119 RESID 33 (D): 4.429 0.410 ----- -0.065 -0.200 -0.042 RESID 34 (P): ----- -0.110 -0.023 -1.139 -0.309 ----- RESID 35 (S): 6.841 -0.088 1.975 -0.085 0.890 0.754 RESID 36 (I): 6.626 -0.162 1.376 2.021 -2.116 0.303 RESID 37 (E): 5.361 0.111 3.758 -0.507 -0.333 -0.288 RESID 38 (D): 5.886 0.076 0.813 0.398 1.262 0.222 RESID 39 (S): 0.609 0.399 1.135 -0.400 0.030 0.614 RESID 40 (Y): 3.857 -0.077 0.769 -0.481 -0.733 0.092 RESID 41 (R): 3.254 0.661 1.366 -0.516 0.026 -0.258 RESID 42 (K): 2.232 -0.132 -1.140 1.388 1.582 -0.111 RESID 43 (Q): 4.233 0.549 0.441 -0.026 0.347 0.264 RESID 44 (V): 0.621 0.155 0.088 0.048 0.750 0.478 RESID 45 (V): 1.432 -0.063 0.647 1.571 -0.500 -0.251 RESID 46 (I): -3.208 -0.061 0.408 0.362 3.188 0.217 RESID 47 (D): 3.510 -0.152 -0.511 0.809 -1.002 0.485 RESID 48 (G): -0.361 ----- -0.406 -0.150 ----- -0.296 RESID 49 (E): 3.346 0.111 0.184 0.598 0.929 0.235 RESID 50 (T): 4.837 0.477 -0.883 -1.958 -0.481 0.250 RESID 51 (C): 2.164 0.510 -1.589 -1.808 -0.784 0.303 RESID 52 (L): 1.240 0.415 -0.210 -0.881 0.680 -0.150 RESID 53 (L): -0.973 0.029 -1.155 -0.384 -0.543 0.001 RESID 54 (D): 0.699 0.294 -0.460 -1.347 1.615 0.068 RESID 55 (I): 1.011 0.309 -0.360 1.007 2.653 1.122 RESID 56 (L): 2.208 0.099 -0.422 -0.031 -2.376 -0.050 RESID 57 (D): 0.425 -0.247 0.132 0.523 -0.642 0.637 RESID 58 (T): -1.507 0.066 -1.782 0.061 1.210 -0.305 RESID 59 (A): 2.328 0.539 1.717 -1.463 1.309 0.048 RESID 60 (G): 5.507 ----- 0.515 0.051 ----- 0.960 RESID 61 (Q): 0.072 -0.347 1.140 0.859 -0.380 -0.177 RESID 62 (E): 0.682 -0.285 1.617 1.426 -2.351 0.037 RESID 63 (E): -0.276 -0.251 0.935 1.198 1.172 -0.044 RESID 64 (Y): 0.321 -0.114 0.386 1.336 0.387 0.433 RESID 65 (S): -0.670 -0.075 -0.837 -0.569 0.014 -0.868 RESID 66 (A): 1.768 0.160 0.149 -0.279 -0.020 0.164 RESID 67 (M): 2.049 0.457 -0.830 -1.383 -0.158 -0.135 RESID 68 (R): 1.920 -0.249 -0.889 -0.494 0.475 -0.002 RESID 69 (D): 2.189 -0.234 -0.365 0.240 -0.081 0.106 RESID 70 (Q): -0.929 -0.012 0.464 0.191 -0.467 0.607 RESID 71 (Y): 0.942 0.053 -0.586 -0.611 -1.242 0.128 RESID 72 (M): 2.403 -0.067 -1.497 -0.606 0.493 -0.249 RESID 73 (R): 2.750 -0.406 0.804 1.348 -0.699 0.312 RESID 74 (T): 0.744 -0.196 1.633 1.649 0.133 0.017 RESID 75 (G): 0.215 ----- -1.211 2.749 ----- 0.660 RESID 76 (E): 0.053 0.316 0.643 -1.111 1.287 0.700 RESID 77 (G): -1.675 ----- -0.691 0.407 ----- -0.164 RESID 78 (F): 5.080 -0.065 -0.314 0.313 -0.880 -0.285 RESID 79 (L): 4.546 -0.429 -0.600 0.020 -3.088 -0.225 RESID 80 (C): -1.922 -0.053 -1.074 0.353 1.024 -0.617 RESID 81 (V): -0.292 0.046 -0.113 -0.416 1.036 0.576 RESID 82 (F): 0.553 -0.232 -2.536 0.776 -1.878 0.489 RESID 83 (A): -2.527 0.063 0.418 -0.489 2.245 0.226 RESID 84 (I): -6.232 0.337 -2.534 -1.101 0.654 0.845 RESID 85 (N): 0.281 0.367 -0.259 -2.018 -0.596 -0.625 RESID 86 (N): 2.364 0.114 -0.611 -0.310 -0.498 0.266 RESID 87 (T): 4.472 -0.433 0.340 1.050 -0.816 0.393 RESID 88 (K): 3.699 0.139 -0.214 -0.435 -0.969 0.414 RESID 89 (S): 0.764 -0.310 -0.498 0.375 0.459 0.309 RESID 90 (F): 3.739 -0.179 0.425 -1.066 0.942 -0.293 RESID 91 (E): 4.999 -0.007 1.400 -0.106 -0.107 0.815 RESID 92 (D): -1.942 0.144 -1.075 -0.836 0.430 0.974 RESID 93 (I): 4.162 0.014 -0.272 -0.902 -1.966 -0.197 RESID 94 (H): -1.397 -0.159 0.264 0.263 0.217 0.347 RESID 95 (Q): -0.895 0.097 0.762 0.056 -0.048 -0.211 RESID 96 (Y): -0.611 -0.209 -0.211 2.323 -0.506 -0.795 RESID 97 (R): 0.602 -0.067 -0.511 0.539 -0.887 0.615 RESID 98 (E): 0.451 -0.099 0.149 -0.393 0.513 0.527 RESID 99 (Q): 2.433 -0.044 -0.702 0.453 -0.625 0.365 RESID 100 (I): 1.437 -0.000 -0.329 0.099 0.622 0.548 RESID 101 (K): 0.285 -0.193 0.235 0.287 0.267 0.284 RESID 102 (R): -0.033 0.081 0.942 -0.264 -0.007 0.543 RESID 103 (V): 0.477 0.120 0.165 -0.225 -0.069 0.544 RESID 104 (K): 2.502 0.058 -1.124 -1.853 -1.686 -0.053 RESID 105 (D): 4.573 -0.115 -0.246 -0.661 0.332 0.099 RESID 106 (S): -1.323 -0.215 -0.057 -0.532 -1.240 -0.148 RESID 107 (D): 4.534 0.127 0.513 -0.784 0.699 -0.296 RESID 108 (D): 0.977 -0.038 -1.175 -0.301 0.801 0.246 RESID 109 (V): 5.934 -0.077 ----- 1.908 2.315 0.096 RESID 110 (P): ----- -0.021 0.033 1.080 1.717 ----- RESID 111 (M): 4.584 0.305 -0.199 0.598 0.809 0.524 RESID 112 (V): 2.319 -0.216 -0.478 0.428 0.298 -0.366 RESID 113 (L): 1.492 0.061 -1.525 0.475 1.010 0.627 RESID 114 (V): 1.763 -0.009 -1.860 0.314 1.598 0.343 RESID 115 (G): 2.916 ----- -1.583 1.924 ----- -0.652 RESID 116 (N): -1.172 1.023 -0.714 -0.323 1.942 0.828 RESID 117 (K): -1.933 0.356 2.106 0.018 0.514 -1.332 RESID 118 (C): -1.641 -0.021 -1.803 1.916 -2.025 0.304 RESID 119 (D): -1.816 -0.082 -1.165 -1.331 0.201 0.687 RESID 120 (L): 1.315 0.127 -0.555 -0.300 -0.916 -0.167 RESID 121 (A): -0.155 -0.196 2.036 0.975 -0.047 -0.200 RESID 122 (A): 0.737 0.001 -0.866 -0.162 -1.862 0.004 RESID 123 (R): -1.534 -0.304 0.776 -0.381 2.684 -0.183 RESID 124 (T): -2.088 0.251 -1.539 -1.911 -0.426 0.770 RESID 125 (V): 0.377 -0.168 0.542 -0.361 2.314 -0.507 RESID 126 (E): 1.396 0.029 0.818 -0.062 -0.082 0.803 RESID 127 (S): 5.518 -0.084 0.422 1.304 -0.606 0.637 RESID 128 (R): -1.064 0.000 -0.801 -0.689 0.213 0.190 RESID 129 (Q): -0.328 0.064 0.736 -0.267 0.887 -0.969 RESID 130 (A): 3.751 0.032 -1.131 0.081 0.669 -0.317 RESID 131 (Q): 0.897 -0.105 1.320 -0.611 -0.180 0.490 RESID 132 (D): 0.926 -0.001 0.500 0.495 0.164 -0.226 RESID 133 (L): 4.532 -0.134 1.178 0.463 0.011 0.111 RESID 134 (A): 0.912 -0.211 0.642 0.328 -0.166 0.520 RESID 135 (R): 2.233 0.177 1.517 0.199 -0.326 0.000 RESID 136 (S): 4.888 0.063 -0.150 0.911 -0.538 0.660 RESID 137 (Y): 2.138 0.577 -0.053 -3.267 0.150 0.131 RESID 138 (G): 5.628 ----- 0.677 1.147 ----- 0.702 RESID 139 (I): -2.557 0.448 ----- 0.671 0.059 0.585 RESID 140 (P): ----- 0.109 -0.720 -0.071 0.565 ----- RESID 141 (Y): -1.446 0.639 -0.110 -1.352 0.487 -0.157 RESID 142 (I): 2.454 -0.244 -1.085 -0.437 0.360 0.187 RESID 143 (E): 2.259 0.123 0.666 0.639 -2.096 -0.665 RESID 144 (T): 0.569 -0.101 2.748 -0.290 1.883 0.354 RESID 145 (S): -2.312 0.135 1.782 0.159 -0.635 0.550 RESID 146 (A): 3.791 -0.123 -2.054 -0.487 0.000 0.481 RESID 147 (K): -0.012 -2.025 -0.266 -0.925 1.595 -1.354 RESID 148 (T): -0.957 -0.060 1.081 -1.702 1.152 -0.177 RESID 149 (R): -1.279 -0.470 1.504 2.740 2.107 -0.231 RESID 150 (Q): 3.084 -0.425 1.081 2.279 -2.512 0.249 RESID 151 (G): 1.935 ----- -1.356 0.456 ----- -0.089 RESID 152 (V): 2.144 -0.362 -0.955 2.417 0.029 -0.981 RESID 153 (E): -0.645 -0.816 -1.352 0.182 0.293 -0.506 RESID 154 (D): -1.674 -0.095 1.083 -0.027 -0.427 -0.103 RESID 155 (A): 4.303 -0.313 -2.080 1.643 -0.964 1.124 RESID 156 (F): -5.246 -0.302 0.062 0.675 0.509 -0.243 RESID 157 (Y): 2.892 0.166 0.891 -1.814 -2.399 0.384 RESID 158 (T): 2.318 -0.083 -0.811 1.129 -0.437 0.650 RESID 159 (L): 0.961 -0.143 -0.550 0.067 -0.711 -0.443 RESID 160 (V): 1.893 -0.185 -0.734 1.464 0.628 0.141 RESID 161 (R): 1.839 -0.093 0.194 0.821 -0.120 0.557 RESID 162 (E): -0.166 -0.223 0.573 -0.146 0.753 0.578 RESID 163 (I): 3.110 -0.284 0.602 1.126 0.517 0.315 RESID 164 (R): 0.185 0.082 -1.058 -0.258 1.056 0.262 RESID 165 (Q): 0.294 0.177 -1.720 -1.374 0.317 -0.193 DATA CS_STAT_INFO N RMS: 2.829 ppm Count: 161 Average Difference: -1.301 +/- 2.520 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 175 Average Difference: 0.003 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 1.093 ppm Count: 161 Average Difference: 0.046 +/- 1.095 ppm DATA CS_STAT_INFO CA RMS: 1.100 ppm Count: 163 Average Difference: -0.100 +/- 1.099 ppm DATA CS_STAT_INFO CB RMS: 1.185 ppm Count: 153 Average Difference: -0.128 +/- 1.182 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 161 Average Difference: -0.154 +/- 0.532 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (T): N 124.188 124.188 117.582 6.606 RESID 2 (T): HA 3.983 3.983 4.387 -0.404 RESID 2 (T): C 171.971 171.971 173.224 -1.253 RESID 2 (T): CA 63.551 63.551 62.060 1.491 RESID 2 (T): CB 69.619 69.619 70.093 -0.474 RESID 2 (T): H 8.667 8.667 8.402 0.265 RESID 3 (E): N 127.895 127.895 124.495 3.400 RESID 3 (E): HA 5.280 5.280 4.359 0.921 RESID 3 (E): C 175.089 175.089 174.883 0.206 RESID 3 (E): CA 53.636 53.636 55.892 -2.256 RESID 3 (E): CB 32.029 32.029 31.279 0.750 RESID 3 (E): H 8.316 8.316 8.455 -0.139 RESID 4 (Y): N 123.375 123.375 124.253 -0.878 RESID 4 (Y): HA 5.131 5.131 4.669 0.462 RESID 4 (Y): C 174.621 174.621 174.885 -0.264 RESID 4 (Y): CA 56.649 56.649 57.033 -0.384 RESID 4 (Y): CB 41.323 41.323 40.324 0.999 RESID 4 (Y): H 8.739 8.739 7.979 0.760 RESID 5 (K): N 125.147 125.147 126.428 -1.281 RESID 5 (K): HA 5.168 5.168 4.515 0.653 RESID 5 (K): C 175.291 175.291 175.635 -0.344 RESID 5 (K): CA 55.145 55.145 55.785 -0.640 RESID 5 (K): CB 32.225 32.225 32.187 0.038 RESID 5 (K): H 9.142 9.142 8.628 0.514 RESID 6 (L): N 127.306 127.306 127.316 -0.010 RESID 6 (L): HA 4.970 4.970 4.344 0.626 RESID 6 (L): C 175.298 175.298 175.138 0.160 RESID 6 (L): CA 52.743 52.743 53.602 -0.859 RESID 6 (L): CB 43.063 43.063 40.794 2.269 RESID 6 (L): H 9.150 9.150 8.525 0.625 RESID 7 (V): N 123.170 123.170 127.498 -4.328 RESID 7 (V): HA 4.827 4.827 4.133 0.694 RESID 7 (V): C 174.230 174.230 175.424 -1.194 RESID 7 (V): CB 34.048 34.048 30.907 3.141 RESID 7 (V): H 8.113 8.113 7.867 0.246 RESID 8 (V): N 129.854 129.854 128.599 1.255 RESID 8 (V): HA 4.669 4.669 4.263 0.406 RESID 8 (V): C 175.377 175.377 175.596 -0.219 RESID 8 (V): CA 61.935 61.935 61.959 -0.024 RESID 8 (V): CB 32.496 32.496 32.295 0.201 RESID 8 (V): H 8.707 8.707 8.095 0.612 RESID 9 (V): N 121.835 121.835 118.869 2.966 RESID 9 (V): HA 4.616 4.616 4.576 0.040 RESID 9 (V): C 172.824 172.824 174.451 -1.627 RESID 9 (V): CA 58.963 58.963 58.808 0.155 RESID 9 (V): CB 35.405 35.405 34.070 1.335 RESID 9 (V): H 9.107 9.107 7.747 1.360 RESID 10 (G): N 109.233 109.233 105.511 3.722 RESID 10 (G): C 172.504 172.504 172.790 -0.286 RESID 10 (G): CA 43.848 43.848 45.124 -1.276 RESID 10 (G): H 7.394 7.394 7.792 -0.398 RESID 11 (A): N 123.120 123.120 123.593 -0.473 RESID 11 (A): HA 4.547 4.547 4.820 -0.273 RESID 11 (A): C 177.371 177.371 178.032 -0.661 RESID 11 (A): CA 52.236 52.236 51.601 0.635 RESID 11 (A): CB 19.807 19.807 19.066 0.741 RESID 11 (A): H 9.054 9.054 8.908 0.146 RESID 12 (G): N 107.391 107.391 106.266 1.125 RESID 12 (G): C 176.858 176.858 174.247 2.611 RESID 12 (G): CA 46.465 46.465 45.560 0.905 RESID 12 (G): H 8.694 8.694 8.271 0.423 RESID 13 (G): N 114.596 114.596 106.072 8.524 RESID 13 (G): C 174.661 174.661 174.799 -0.138 RESID 13 (G): CA 46.545 46.545 44.867 1.678 RESID 13 (G): H 8.916 8.916 8.141 0.775 RESID 14 (V): N 113.376 113.376 115.555 -2.179 RESID 14 (V): HA 4.008 4.008 4.359 -0.351 RESID 14 (V): C 174.469 174.469 176.256 -1.787 RESID 14 (V): CA 62.825 62.825 61.110 1.715 RESID 14 (V): CB 31.740 31.740 32.746 -1.006 RESID 14 (V): H 7.427 7.427 7.932 -0.505 RESID 15 (G): N 109.392 109.392 108.423 0.969 RESID 15 (G): C 173.254 173.254 175.074 -1.820 RESID 15 (G): CA 45.708 45.708 45.546 0.162 RESID 15 (G): H 8.388 8.388 8.543 -0.155 RESID 16 (K): N 124.844 124.844 119.679 5.165 RESID 16 (K): HA 3.537 3.537 4.049 -0.512 RESID 16 (K): C 179.106 179.106 177.310 1.796 RESID 16 (K): CA 60.990 60.990 58.530 2.460 RESID 16 (K): CB 29.967 29.967 31.770 -1.803 RESID 16 (K): H 9.097 9.097 8.457 0.640 RESID 17 (S): N 121.228 121.228 114.885 6.343 RESID 17 (S): HA 4.292 4.292 4.460 -0.168 RESID 17 (S): C 175.697 175.697 176.509 -0.812 RESID 17 (S): CA 61.346 61.346 60.598 0.748 RESID 17 (S): CB 61.337 61.337 62.806 -1.469 RESID 17 (S): H 9.546 9.546 8.279 1.267 RESID 18 (A): N 126.557 126.557 124.508 2.049 RESID 18 (A): HA 3.946 3.946 4.035 -0.089 RESID 18 (A): C 181.834 181.834 179.775 2.059 RESID 18 (A): CA 54.587 54.587 54.558 0.029 RESID 18 (A): CB 18.539 18.539 18.237 0.302 RESID 18 (A): H 9.189 9.189 8.191 0.998 RESID 19 (L): N 121.712 121.712 118.545 3.167 RESID 19 (L): HA 3.878 3.878 4.082 -0.204 RESID 19 (L): C 177.485 177.485 179.143 -1.658 RESID 19 (L): CA 58.729 58.729 57.628 1.101 RESID 19 (L): CB 43.227 43.227 41.918 1.309 RESID 19 (L): H 8.817 8.817 7.697 1.120 RESID 20 (T): N 118.148 118.148 116.934 1.214 RESID 20 (T): HA 3.401 3.401 3.601 -0.200 RESID 20 (T): C 175.714 175.714 176.573 -0.859 RESID 20 (T): CA 68.122 68.122 67.040 1.083 RESID 20 (T): CB 68.196 68.196 68.647 -0.451 RESID 20 (T): H 7.517 7.517 7.511 0.006 RESID 21 (I): N 121.987 121.987 120.505 1.482 RESID 21 (I): HA 3.302 3.302 3.141 0.161 RESID 21 (I): C 175.380 175.380 177.905 -2.525 RESID 21 (I): CA 64.278 64.278 65.159 -0.881 RESID 21 (I): CB 36.758 36.758 37.455 -0.697 RESID 21 (I): H 8.950 8.950 7.325 1.625 RESID 22 (Q): N 121.898 121.898 118.766 3.132 RESID 22 (Q): HA 4.334 4.334 4.080 0.254 RESID 22 (Q): C 179.058 179.058 178.737 0.321 RESID 22 (Q): CA 58.796 58.796 58.488 0.308 RESID 22 (Q): CB 29.752 29.752 28.275 1.477 RESID 22 (Q): H 8.094 8.094 7.736 0.358 RESID 23 (L): N 121.426 121.426 119.280 2.146 RESID 23 (L): HA 3.765 3.765 4.126 -0.361 RESID 23 (L): C 178.155 178.155 177.248 0.907 RESID 23 (L): CA 58.304 58.304 57.142 1.162 RESID 23 (L): CB 40.637 40.637 41.397 -0.760 RESID 23 (L): H 7.746 7.746 7.888 -0.142 RESID 24 (I): N 115.325 115.325 117.782 -2.457 RESID 24 (I): HA 3.697 3.697 3.937 -0.240 RESID 24 (I): C 177.421 177.421 177.104 0.317 RESID 24 (I): CA 62.050 62.050 63.084 -1.034 RESID 24 (I): CB 37.183 37.183 38.671 -1.488 RESID 24 (I): H 8.115 8.115 7.164 0.951 RESID 25 (Q): N 117.213 117.213 117.501 -0.288 RESID 25 (Q): HA 4.539 4.539 4.128 0.411 RESID 25 (Q): C 176.149 176.149 176.530 -0.381 RESID 25 (Q): CA 55.234 55.234 57.321 -2.087 RESID 25 (Q): CB 30.184 30.184 29.482 0.702 RESID 25 (Q): H 8.887 8.887 8.188 0.699 RESID 26 (N): N 117.820 117.820 113.308 4.512 RESID 26 (N): HA 4.807 4.807 4.669 0.138 RESID 26 (N): C 174.051 174.051 173.508 0.543 RESID 26 (N): CA 54.310 54.310 54.381 -0.071 RESID 26 (N): CB 37.184 37.184 36.393 0.791 RESID 26 (N): H 7.982 7.982 8.360 -0.378 RESID 27 (H): N 112.968 112.968 114.310 -1.342 RESID 27 (H): HA 4.889 4.889 4.823 0.066 RESID 27 (H): C 172.514 172.514 173.526 -1.012 RESID 27 (H): CA 54.314 54.314 54.261 0.053 RESID 27 (H): CB 32.616 32.616 32.434 0.182 RESID 27 (H): H 6.804 6.804 7.519 -0.715 RESID 28 (F): N 123.605 123.605 124.017 -0.412 RESID 28 (F): HA 4.914 4.914 4.284 0.630 RESID 28 (F): C 174.641 174.641 174.701 -0.060 RESID 28 (F): CA 55.754 55.754 57.742 -1.988 RESID 28 (F): CB 40.573 40.573 38.911 1.662 RESID 28 (F): H 8.462 8.462 8.552 -0.090 RESID 29 (V): N 126.695 126.695 127.037 -0.342 RESID 29 (V): HA 3.911 3.911 3.775 0.136 RESID 29 (V): C 173.764 173.764 175.672 -1.908 RESID 29 (V): CA 61.275 61.275 62.490 -1.215 RESID 29 (V): CB 33.154 33.154 32.675 0.479 RESID 29 (V): H 7.537 7.537 7.674 -0.137 RESID 30 (D): N 123.271 123.271 127.929 -4.658 RESID 30 (D): HA 4.185 4.185 4.611 -0.426 RESID 30 (D): C 176.129 176.129 176.154 -0.025 RESID 30 (D): CA 54.662 54.662 55.443 -0.781 RESID 30 (D): CB 41.323 41.323 41.758 -0.435 RESID 30 (D): H 7.618 7.618 8.444 -0.826 RESID 31 (E): N 119.730 119.730 117.559 2.171 RESID 31 (E): HA 4.262 4.262 4.073 0.189 RESID 31 (E): C 174.901 174.901 174.357 0.544 RESID 31 (E): CA 56.137 56.137 56.106 0.031 RESID 31 (E): CB 30.459 30.459 30.294 0.165 RESID 31 (E): H 7.857 7.857 8.003 -0.146 RESID 32 (Y): N 123.296 123.296 120.744 2.552 RESID 32 (Y): HA 4.486 4.486 5.147 -0.661 RESID 32 (Y): C 174.370 174.370 174.112 0.258 RESID 32 (Y): CA 57.511 57.511 56.414 1.097 RESID 32 (Y): CB 39.199 39.199 39.406 -0.207 RESID 32 (Y): H 8.244 8.244 7.920 0.324 RESID 33 (D): N 127.452 127.452 122.492 4.960 RESID 33 (D): HA 4.891 4.891 4.977 -0.086 RESID 33 (D): CA 51.207 51.207 52.698 -1.491 RESID 33 (D): CB 41.837 41.837 41.667 0.170 RESID 33 (D): H 8.158 8.158 8.513 -0.355 RESID 34 (P): HA 4.405 4.405 4.508 -0.103 RESID 34 (P): C 176.938 176.938 177.203 -0.265 RESID 34 (P): CA 63.068 63.068 64.480 -1.412 RESID 34 (P): CB 32.089 32.089 32.559 -0.470 RESID 35 (S): N 117.575 117.575 115.960 1.615 RESID 35 (S): HA 4.433 4.433 4.579 -0.146 RESID 35 (S): C 174.777 174.777 174.455 0.322 RESID 35 (S): CA 58.346 58.346 58.493 -0.147 RESID 35 (S): CB 63.704 63.704 62.031 1.673 RESID 35 (S): H 8.495 8.495 8.159 0.336 RESID 36 (I): N 123.018 123.018 118.977 4.041 RESID 36 (I): HA 4.219 4.219 4.377 -0.158 RESID 36 (I): C 175.966 175.966 175.468 0.498 RESID 36 (I): CA 61.665 61.665 61.030 0.635 RESID 36 (I): CB 38.745 38.745 39.244 -0.499 RESID 36 (I): H 7.919 7.919 7.731 0.188 RESID 37 (E): N 124.699 124.699 120.247 4.452 RESID 37 (E): HA 4.381 4.381 3.828 0.553 RESID 37 (E): C 179.069 179.069 175.413 3.656 RESID 37 (E): CA 56.223 56.223 57.404 -1.181 RESID 37 (E): CB 30.616 30.616 28.121 2.495 RESID 37 (E): H 8.201 8.201 8.336 -0.135 RESID 38 (D): N 121.902 121.902 118.286 3.616 RESID 38 (D): HA 4.622 4.622 4.541 0.081 RESID 38 (D): C 174.634 174.634 175.530 -0.896 RESID 38 (D): CA 54.095 54.095 53.192 0.903 RESID 38 (D): CB 41.837 41.837 38.958 2.880 RESID 38 (D): H 8.094 8.094 8.250 -0.156 RESID 39 (S): N 114.779 114.779 114.985 -0.206 RESID 39 (S): HA 4.923 4.923 3.930 0.993 RESID 39 (S): C 173.339 173.339 173.645 -0.306 RESID 39 (S): CA 57.023 57.023 59.325 -2.302 RESID 39 (S): CB 64.751 64.751 63.789 0.962 RESID 39 (S): H 7.792 7.792 7.216 0.576 RESID 40 (Y): N 124.235 124.235 119.934 4.301 RESID 40 (Y): HA 4.662 4.662 4.666 -0.004 RESID 40 (Y): C 173.910 173.910 174.182 -0.272 RESID 40 (Y): CA 56.944 56.944 56.581 0.363 RESID 40 (Y): CB 41.323 41.323 41.291 0.032 RESID 40 (Y): H 8.976 8.976 8.192 0.784 RESID 41 (R): N 121.906 121.906 123.331 -1.425 RESID 41 (R): HA 5.802 5.802 5.136 0.666 RESID 41 (R): C 176.150 176.150 174.975 1.175 RESID 41 (R): CA 54.129 54.129 54.394 -0.265 RESID 41 (R): CB 34.105 34.105 31.544 2.561 RESID 41 (R): H 8.238 8.238 8.571 -0.333 RESID 42 (K): N 123.924 123.924 124.692 -0.768 RESID 42 (K): HA 4.508 4.508 4.502 0.006 RESID 42 (K): C 173.710 173.710 174.913 -1.203 RESID 42 (K): CA 55.651 55.651 54.558 1.093 RESID 42 (K): CB 38.139 38.139 35.645 2.494 RESID 42 (K): H 8.705 8.705 8.062 0.643 RESID 43 (Q): N 130.301 130.301 125.584 4.717 RESID 43 (Q): HA 5.230 5.230 4.463 0.767 RESID 43 (Q): C 175.254 175.254 174.972 0.282 RESID 43 (Q): CA 55.496 55.496 55.648 -0.152 RESID 43 (Q): CB 29.892 29.892 29.638 0.254 RESID 43 (Q): H 8.897 8.897 8.582 0.315 RESID 44 (V): N 122.354 122.354 121.380 0.974 RESID 44 (V): HA 4.772 4.772 4.691 0.081 RESID 44 (V): C 173.116 173.116 173.385 -0.269 RESID 44 (V): CA 59.238 59.238 59.275 -0.037 RESID 44 (V): CB 35.888 35.888 35.729 0.159 RESID 44 (V): H 9.104 9.104 8.681 0.423 RESID 45 (V): N 122.385 122.385 120.331 2.054 RESID 45 (V): HA 4.462 4.462 4.510 -0.048 RESID 45 (V): C 175.450 175.450 175.555 -0.105 RESID 45 (V): CA 61.832 61.832 61.265 0.567 RESID 45 (V): CB 32.228 32.228 31.893 0.335 RESID 45 (V): H 8.100 8.100 8.413 -0.313 RESID 46 (I): N 126.953 126.953 129.153 -2.200 RESID 46 (I): HA 3.995 3.995 3.956 0.039 RESID 46 (I): C 176.424 176.424 176.063 0.361 RESID 46 (I): CA 60.343 60.343 60.508 -0.165 RESID 46 (I): CB 40.096 40.096 36.202 3.894 RESID 46 (I): H 8.118 8.118 8.291 -0.173 RESID 47 (D): N 132.206 132.206 129.345 2.861 RESID 47 (D): HA 4.267 4.267 4.361 -0.094 RESID 47 (D): C 176.121 176.121 176.577 -0.456 RESID 47 (D): CA 55.267 55.267 54.426 0.841 RESID 47 (D): CB 39.203 39.203 39.887 -0.684 RESID 47 (D): H 9.605 9.605 8.793 0.812 RESID 48 (G): N 104.275 104.275 107.443 -3.168 RESID 48 (G): C 173.219 173.219 173.323 -0.104 RESID 48 (G): CA 45.318 45.318 45.562 -0.244 RESID 48 (G): H 8.332 8.332 8.476 -0.144 RESID 49 (E): N 123.384 123.384 119.172 4.212 RESID 49 (E): HA 4.691 4.691 4.600 0.091 RESID 49 (E): C 175.614 175.614 175.096 0.518 RESID 49 (E): CA 54.719 54.719 54.468 0.252 RESID 49 (E): CB 31.803 31.803 31.770 0.033 RESID 49 (E): H 7.684 7.684 7.973 -0.289 RESID 50 (T): N 127.153 127.153 123.404 3.749 RESID 50 (T): HA 4.727 4.727 4.433 0.294 RESID 50 (T): C 173.530 173.530 173.966 -0.436 RESID 50 (T): CA 63.521 63.521 64.645 -1.124 RESID 50 (T): CB 68.478 68.478 68.948 -0.470 RESID 50 (T): H 8.951 8.951 8.637 0.314 RESID 51 (C): N 124.835 124.835 123.672 1.163 RESID 51 (C): HA 5.086 5.086 4.827 0.259 RESID 51 (C): C 170.937 170.937 173.050 -2.113 RESID 51 (C): CA 56.423 56.423 57.955 -1.532 RESID 51 (C): CB 31.549 31.549 31.576 -0.027 RESID 51 (C): H 9.424 9.424 9.152 0.272 RESID 52 (L): N 123.111 123.111 122.354 0.757 RESID 52 (L): HA 4.943 4.943 4.537 0.406 RESID 52 (L): C 175.044 175.044 176.016 -0.972 RESID 52 (L): CA 53.372 53.372 54.451 -1.079 RESID 52 (L): CB 44.304 44.304 43.240 1.064 RESID 52 (L): H 8.803 8.803 8.989 -0.186 RESID 53 (L): N 124.540 124.540 123.501 1.039 RESID 53 (L): HA 4.888 4.888 4.687 0.201 RESID 53 (L): C 174.358 174.358 175.482 -1.124 RESID 53 (L): CA 53.490 53.490 53.843 -0.353 RESID 53 (L): CB 42.195 42.195 42.581 -0.387 RESID 53 (L): H 9.054 9.054 8.906 0.148 RESID 54 (D): N 126.666 126.666 124.273 2.393 RESID 54 (D): HA 5.225 5.225 4.620 0.605 RESID 54 (D): C 174.846 174.846 175.512 -0.666 RESID 54 (D): CA 53.040 53.040 54.795 -1.755 RESID 54 (D): CB 42.622 42.622 40.581 2.041 RESID 54 (D): H 8.739 8.739 8.214 0.525 RESID 55 (I): N 125.100 125.100 125.020 0.080 RESID 55 (I): HA 4.690 4.690 4.203 0.487 RESID 55 (I): C 174.745 174.745 175.116 -0.371 RESID 55 (I): CA 60.331 60.331 59.554 0.777 RESID 55 (I): CB 39.682 39.682 36.557 3.125 RESID 55 (I): H 9.115 9.115 9.119 -0.004 RESID 56 (L): N 131.208 131.208 130.643 0.565 RESID 56 (L): HA 4.667 4.667 4.493 0.174 RESID 56 (L): C 174.063 174.063 174.713 -0.650 RESID 56 (L): CA 53.795 53.795 53.569 0.226 RESID 56 (L): CB 42.256 42.256 42.103 0.153 RESID 56 (L): H 9.014 9.014 8.562 0.452 RESID 57 (D): N 128.415 128.415 127.828 0.587 RESID 57 (D): HA 4.783 4.783 4.880 -0.097 RESID 57 (D): C 176.341 176.341 175.860 0.481 RESID 57 (D): CA 52.988 52.988 52.772 0.216 RESID 57 (D): CB 41.837 41.837 42.872 -1.035 RESID 57 (D): H 8.657 8.657 8.209 0.448 RESID 58 (T): N 114.950 114.950 118.397 -3.447 RESID 58 (T): HA 4.425 4.425 4.239 0.186 RESID 58 (T): C 172.734 172.734 174.196 -1.462 RESID 58 (T): CA 61.488 61.488 60.297 1.191 RESID 58 (T): CB 71.398 71.398 69.794 1.604 RESID 58 (T): H 7.369 7.369 7.938 -0.569 RESID 59 (A): N 123.940 123.940 121.085 2.855 RESID 59 (A): HA 4.764 4.764 4.477 0.287 RESID 59 (A): C 179.480 179.480 178.361 1.119 RESID 59 (A): CA 51.422 51.422 51.912 -0.490 RESID 59 (A): CB 20.796 20.796 20.304 0.492 RESID 59 (A): H 8.329 8.329 8.066 0.263 RESID 60 (G): N 112.527 112.527 107.169 5.358 RESID 60 (G): C 174.938 174.938 173.962 0.976 RESID 60 (G): CA 46.057 46.057 46.555 -0.498 RESID 60 (G): H 9.397 9.397 8.869 0.528 RESID 61 (Q): N 120.877 120.877 119.550 1.327 RESID 61 (Q): HA 4.422 4.422 4.617 -0.195 RESID 61 (Q): C 176.298 176.298 174.428 1.870 RESID 61 (Q): CA 56.355 56.355 55.853 0.502 RESID 61 (Q): CB 29.438 29.438 29.337 0.101 RESID 61 (Q): H 8.237 8.237 8.341 -0.104 RESID 62 (E): N 123.751 123.751 121.688 2.063 RESID 62 (E): HA 4.208 4.208 4.345 -0.137 RESID 62 (E): C 177.032 177.032 175.225 1.807 RESID 62 (E): CA 57.801 57.801 56.365 1.435 RESID 62 (E): CB 29.834 29.834 29.670 0.164 RESID 62 (E): H 8.738 8.738 8.478 0.260 RESID 63 (E): N 121.861 121.861 118.913 2.948 RESID 63 (E): HA 4.228 4.228 4.084 0.144 RESID 63 (E): C 176.145 176.145 174.435 1.710 RESID 63 (E): CA 57.026 57.026 57.233 -0.207 RESID 63 (E): CB 30.231 30.231 28.682 1.549 RESID 63 (E): H 8.607 8.607 8.644 -0.037 RESID 64 (Y): N 121.801 121.801 121.179 0.622 RESID 64 (Y): HA 4.587 4.587 4.608 -0.021 RESID 64 (Y): C 175.965 175.965 174.633 1.332 RESID 64 (Y): CA 58.160 58.160 57.043 1.117 RESID 64 (Y): CB 38.288 38.288 39.047 -0.759 RESID 64 (Y): H 8.225 8.225 8.018 0.207 RESID 65 (S): N 120.137 120.137 117.998 2.139 RESID 65 (S): HA 4.269 4.269 4.639 -0.370 RESID 65 (S): C 174.912 174.912 176.290 -1.378 RESID 65 (S): CA 58.755 58.755 58.753 0.002 RESID 65 (S): CB 63.755 63.755 64.169 -0.414 RESID 65 (S): H 7.884 7.884 8.363 -0.479 RESID 66 (A): N 127.848 127.848 125.605 2.243 RESID 66 (A): HA 4.193 4.193 4.178 0.015 RESID 66 (A): C 179.820 179.820 179.761 0.059 RESID 66 (A): CA 54.595 54.595 54.955 -0.360 RESID 66 (A): CB 18.264 18.264 18.290 -0.026 RESID 66 (A): H 8.706 8.706 8.556 0.150 RESID 67 (M): N 118.448 118.448 115.878 2.570 RESID 67 (M): HA 4.271 4.271 4.124 0.147 RESID 67 (M): C 177.098 177.098 178.123 -1.025 RESID 67 (M): CA 56.915 56.915 56.934 -0.019 RESID 67 (M): CB 32.031 32.031 30.924 1.107 RESID 67 (M): H 8.007 8.007 8.064 -0.057 RESID 68 (R): N 121.351 121.351 120.831 0.520 RESID 68 (R): HA 3.793 3.793 4.213 -0.420 RESID 68 (R): C 177.730 177.730 178.629 -0.899 RESID 68 (R): CA 59.093 59.093 59.844 -0.751 RESID 68 (R): CB 30.118 30.118 29.910 0.208 RESID 68 (R): H 7.761 7.761 8.047 -0.286 RESID 69 (D): N 119.938 119.938 118.400 1.538 RESID 69 (D): HA 4.286 4.286 4.521 -0.235 RESID 69 (D): C 177.998 177.998 178.310 -0.312 RESID 69 (D): CA 57.555 57.555 57.816 -0.261 RESID 69 (D): CB 40.401 40.401 40.480 -0.079 RESID 69 (D): H 8.077 8.077 8.049 0.028 RESID 70 (Q): N 119.151 119.151 120.329 -1.178 RESID 70 (Q): HA 4.050 4.050 3.987 0.063 RESID 70 (Q): C 178.837 178.837 178.423 0.414 RESID 70 (Q): CA 58.920 58.920 58.513 0.407 RESID 70 (Q): CB 28.063 28.063 27.986 0.077 RESID 70 (Q): H 7.789 7.789 7.386 0.403 RESID 71 (Y): N 119.847 119.847 119.286 0.561 RESID 71 (Y): HA 4.548 4.548 4.493 0.055 RESID 71 (Y): C 178.680 178.680 178.766 -0.086 RESID 71 (Y): CA 58.785 58.785 59.984 -1.200 RESID 71 (Y): CB 36.986 36.986 37.984 -0.998 RESID 71 (Y): H 8.131 8.131 7.586 0.545 RESID 72 (M): N 119.987 119.987 117.622 2.365 RESID 72 (M): HA 4.402 4.402 4.446 -0.044 RESID 72 (M): C 177.008 177.008 178.671 -1.663 RESID 72 (M): CA 59.028 59.028 59.195 -0.167 RESID 72 (M): CB 32.709 32.709 32.219 0.490 RESID 72 (M): H 8.380 8.380 8.173 0.207 RESID 73 (R): N 117.792 117.792 115.663 2.129 RESID 73 (R): HA 3.914 3.914 4.188 -0.274 RESID 73 (R): C 178.169 178.169 178.094 0.075 RESID 73 (R): CA 59.493 59.493 58.940 0.553 RESID 73 (R): CB 30.100 30.100 30.538 -0.438 RESID 73 (R): H 7.992 7.992 8.142 -0.150 RESID 74 (T): N 110.012 110.012 108.337 1.675 RESID 74 (T): HA 4.242 4.242 4.339 -0.097 RESID 74 (T): C 175.640 175.640 175.639 0.001 RESID 74 (T): CA 62.863 62.863 63.033 -0.170 RESID 74 (T): CB 69.808 69.808 69.805 0.003 RESID 74 (T): H 7.718 7.718 7.550 0.168 RESID 75 (G): N 109.297 109.297 109.730 -0.433 RESID 75 (G): C 172.419 172.419 173.611 -1.192 RESID 75 (G): CA 46.504 46.504 44.383 2.121 RESID 75 (G): H 7.852 7.852 7.672 0.180 RESID 76 (E): N 122.399 122.399 121.563 0.836 RESID 76 (E): HA 4.523 4.523 4.312 0.211 RESID 76 (E): C 176.409 176.409 175.559 0.850 RESID 76 (E): CA 56.469 56.469 57.154 -0.685 RESID 76 (E): CB 32.049 32.049 30.666 1.383 RESID 76 (E): H 8.879 8.879 8.113 0.766 RESID 77 (G): N 102.282 102.282 104.850 -2.568 RESID 77 (G): C 170.803 170.803 171.701 -0.898 RESID 77 (G): CA 45.453 45.453 44.985 0.468 RESID 77 (G): H 7.192 7.192 7.086 0.106 RESID 78 (F): N 122.648 122.648 116.254 6.394 RESID 78 (F): HA 5.448 5.448 5.385 0.063 RESID 78 (F): C 173.734 173.734 173.768 -0.034 RESID 78 (F): CA 57.065 57.065 56.921 0.144 RESID 78 (F): CB 42.997 42.997 44.062 -1.065 RESID 78 (F): H 8.224 8.224 8.370 -0.146 RESID 79 (L): N 127.298 127.298 121.781 5.517 RESID 79 (L): HA 4.690 4.690 4.855 -0.165 RESID 79 (L): C 174.690 174.690 175.037 -0.347 RESID 79 (L): CA 53.981 53.981 54.117 -0.136 RESID 79 (L): CB 43.058 43.058 45.427 -2.369 RESID 79 (L): H 9.189 9.189 8.914 0.275 RESID 80 (C): N 125.581 125.581 127.553 -1.972 RESID 80 (C): HA 4.689 4.689 4.635 0.054 RESID 80 (C): C 172.664 172.664 173.593 -0.929 RESID 80 (C): CA 57.767 57.767 59.382 -1.615 RESID 80 (C): CB 27.397 27.397 27.706 -0.308 RESID 80 (C): H 8.720 8.720 9.053 -0.333 RESID 81 (V): N 127.252 127.252 126.473 0.779 RESID 81 (V): HA 4.983 4.983 4.213 0.770 RESID 81 (V): C 175.119 175.119 174.757 0.362 RESID 81 (V): CA 61.275 61.275 61.787 -0.512 RESID 81 (V): CB 33.407 33.407 32.462 0.946 RESID 81 (V): H 9.028 9.028 8.477 0.551 RESID 82 (F): N 125.157 125.157 126.972 -1.815 RESID 82 (F): HA 4.992 4.992 5.334 -0.342 RESID 82 (F): C 171.162 171.162 173.398 -2.236 RESID 82 (F): CA 55.349 55.349 54.707 0.642 RESID 82 (F): CB 40.430 40.430 43.535 -3.105 RESID 82 (F): H 9.306 9.306 8.740 0.566 RESID 83 (A): N 122.321 122.321 126.741 -4.420 RESID 83 (A): HA 5.082 5.082 4.569 0.513 RESID 83 (A): C 179.267 179.267 178.374 0.893 RESID 83 (A): CA 49.635 49.635 49.279 0.356 RESID 83 (A): CB 21.739 21.739 19.942 1.798 RESID 83 (A): H 8.692 8.692 8.066 0.626 RESID 84 (I): N 114.459 114.459 119.454 -4.995 RESID 84 (I): HA 4.054 4.054 3.562 0.492 RESID 84 (I): C 174.164 174.164 176.238 -2.074 RESID 84 (I): CA 63.169 63.169 64.057 -0.888 RESID 84 (I): CB 38.174 38.174 37.667 0.507 RESID 84 (I): H 8.461 8.461 7.336 1.125 RESID 85 (N): N 118.240 118.240 114.520 3.720 RESID 85 (N): HA 5.049 5.049 4.806 0.243 RESID 85 (N): C 174.583 174.583 174.590 -0.007 RESID 85 (N): CA 52.161 52.161 53.465 -1.304 RESID 85 (N): CB 38.132 38.132 38.412 -0.280 RESID 85 (N): H 7.906 7.906 8.485 -0.579 RESID 86 (N): N 120.345 120.345 118.496 1.849 RESID 86 (N): HA 5.080 5.080 5.017 0.063 RESID 86 (N): C 175.090 175.090 175.335 -0.245 RESID 86 (N): CA 52.041 52.041 52.542 -0.501 RESID 86 (N): CB 39.203 39.203 39.803 -0.600 RESID 86 (N): H 7.931 7.931 7.730 0.201 RESID 87 (T): N 125.665 125.665 120.329 5.336 RESID 87 (T): HA 3.772 3.772 4.098 -0.326 RESID 87 (T): C 176.012 176.012 175.862 0.150 RESID 87 (T): CA 66.753 66.753 66.477 0.276 RESID 87 (T): CB 68.400 68.400 69.076 -0.676 RESID 87 (T): H 9.272 9.272 8.548 0.724 RESID 88 (K): N 125.404 125.404 121.312 4.092 RESID 88 (K): HA 4.186 4.186 4.099 0.087 RESID 88 (K): C 178.027 178.027 178.422 -0.395 RESID 88 (K): CA 59.359 59.359 59.780 -0.421 RESID 88 (K): CB 31.292 31.292 32.275 -0.983 RESID 88 (K): H 8.456 8.456 7.983 0.473 RESID 89 (S): N 115.491 115.491 116.511 -1.020 RESID 89 (S): HA 4.188 4.188 4.516 -0.328 RESID 89 (S): C 175.751 175.751 176.562 -0.811 RESID 89 (S): CA 61.751 61.751 61.228 0.523 RESID 89 (S): CB 63.530 63.530 62.798 0.732 RESID 89 (S): H 7.970 7.970 7.712 0.258 RESID 90 (F): N 125.899 125.899 120.781 5.118 RESID 90 (F): HA 4.037 4.037 4.271 -0.234 RESID 90 (F): C 177.267 177.267 177.135 0.132 RESID 90 (F): CA 59.688 59.688 60.395 -0.707 RESID 90 (F): CB 40.175 40.175 39.013 1.162 RESID 90 (F): H 7.419 7.419 8.113 -0.694 RESID 91 (E): N 122.834 122.834 117.357 5.477 RESID 91 (E): HA 3.787 3.787 4.021 -0.234 RESID 91 (E): C 179.628 179.628 178.439 1.189 RESID 91 (E): CA 59.004 59.004 59.561 -0.557 RESID 91 (E): CB 29.261 29.261 29.418 -0.157 RESID 91 (E): H 8.449 8.449 7.917 0.532 RESID 92 (D): N 118.617 118.617 120.726 -2.109 RESID 92 (D): HA 4.553 4.553 4.358 0.195 RESID 92 (D): C 177.582 177.582 178.666 -1.084 RESID 92 (D): CA 56.171 56.171 56.980 -0.809 RESID 92 (D): CB 41.184 41.184 40.612 0.572 RESID 92 (D): H 8.492 8.492 7.534 0.958 RESID 93 (I): N 121.939 121.939 118.775 3.164 RESID 93 (I): HA 3.954 3.954 4.089 -0.135 RESID 93 (I): C 177.442 177.442 177.453 -0.011 RESID 93 (I): CA 62.370 62.370 63.184 -0.814 RESID 93 (I): CB 34.570 34.570 36.842 -2.272 RESID 93 (I): H 7.583 7.583 8.224 -0.641 RESID 94 (H): N 118.387 118.387 118.906 -0.519 RESID 94 (H): HA 4.273 4.273 4.510 -0.237 RESID 94 (H): C 177.345 177.345 177.657 -0.312 RESID 94 (H): CA 60.090 60.090 59.129 0.961 RESID 94 (H): CB 30.512 30.512 30.130 0.382 RESID 94 (H): H 7.799 7.799 7.720 0.079 RESID 95 (Q): N 117.673 117.673 118.914 -1.241 RESID 95 (Q): HA 3.941 3.941 3.744 0.197 RESID 95 (Q): C 179.155 179.155 177.990 1.165 RESID 95 (Q): CA 58.371 58.371 57.864 0.507 RESID 95 (Q): CB 27.807 27.807 27.458 0.349 RESID 95 (Q): H 7.468 7.468 7.644 -0.176 RESID 96 (Y): N 120.407 120.407 120.087 0.320 RESID 96 (Y): HA 4.064 4.064 4.103 -0.039 RESID 96 (Y): C 177.660 177.660 177.755 -0.095 RESID 96 (Y): CA 62.847 62.847 60.520 2.327 RESID 96 (Y): CB 37.795 37.795 38.037 -0.242 RESID 96 (Y): H 7.600 7.600 8.429 -0.829 RESID 97 (R): N 119.974 119.974 119.107 0.867 RESID 97 (R): HA 3.616 3.616 3.708 -0.092 RESID 97 (R): C 177.618 177.618 177.820 -0.202 RESID 97 (R): CA 59.938 59.938 59.754 0.184 RESID 97 (R): CB 28.599 28.599 29.628 -1.029 RESID 97 (R): H 8.395 8.395 7.605 0.790 RESID 98 (E): N 118.351 118.351 118.078 0.273 RESID 98 (E): HA 3.781 3.781 3.903 -0.122 RESID 98 (E): C 178.982 178.982 179.010 -0.028 RESID 98 (E): CA 58.900 58.900 59.285 -0.385 RESID 98 (E): CB 29.435 29.435 28.931 0.504 RESID 98 (E): H 7.970 7.970 7.641 0.329 RESID 99 (Q): N 121.350 121.350 118.084 3.266 RESID 99 (Q): HA 3.946 3.946 4.110 -0.164 RESID 99 (Q): C 177.701 177.701 178.373 -0.672 RESID 99 (Q): CA 59.037 59.037 58.592 0.445 RESID 99 (Q): CB 27.938 27.938 28.745 -0.807 RESID 99 (Q): H 7.907 7.907 7.539 0.368 RESID 100 (I): N 121.310 121.310 120.809 0.501 RESID 100 (I): HA 3.177 3.177 3.467 -0.290 RESID 100 (I): C 177.199 177.199 178.057 -0.858 RESID 100 (I): CA 65.682 65.682 64.454 1.228 RESID 100 (I): CB 37.874 37.874 37.421 0.453 RESID 100 (I): H 7.920 7.920 7.290 0.630 RESID 101 (K): N 118.584 118.584 120.323 -1.739 RESID 101 (K): HA 3.951 3.951 3.989 -0.038 RESID 101 (K): C 179.476 179.476 178.363 1.113 RESID 101 (K): CA 59.571 59.571 59.618 -0.047 RESID 101 (K): CB 32.227 32.227 32.221 0.006 RESID 101 (K): H 7.782 7.782 7.900 -0.118 RESID 102 (R): N 119.152 119.152 117.637 1.515 RESID 102 (R): HA 4.082 4.082 3.971 0.111 RESID 102 (R): C 179.582 179.582 178.564 1.018 RESID 102 (R): CA 58.946 58.946 59.290 -0.344 RESID 102 (R): CB 30.097 30.097 30.123 -0.026 RESID 102 (R): H 7.777 7.777 7.333 0.444 RESID 103 (V): N 119.544 119.544 119.029 0.515 RESID 103 (V): HA 3.837 3.837 3.746 0.091 RESID 103 (V): C 177.919 177.919 178.073 -0.154 RESID 103 (V): CA 65.393 65.393 65.415 -0.022 RESID 103 (V): CB 31.599 31.599 31.634 -0.035 RESID 103 (V): H 8.282 8.282 7.558 0.724 RESID 104 (K): N 117.592 117.592 117.978 -0.386 RESID 104 (K): HA 4.269 4.269 4.211 0.058 RESID 104 (K): C 175.878 175.878 176.666 -0.788 RESID 104 (K): CA 54.797 54.797 57.182 -2.385 RESID 104 (K): CB 30.687 30.687 32.438 -1.750 RESID 104 (K): H 8.117 8.117 8.305 -0.188 RESID 105 (D): N 122.118 122.118 117.316 4.802 RESID 105 (D): HA 4.306 4.306 4.395 -0.089 RESID 105 (D): C 174.496 174.496 174.958 -0.462 RESID 105 (D): CA 54.442 54.442 55.422 -0.980 RESID 105 (D): CB 39.792 39.792 39.443 0.349 RESID 105 (D): H 7.958 7.958 7.967 -0.009 RESID 106 (S): N 110.372 110.372 112.520 -2.148 RESID 106 (S): HA 4.565 4.565 4.797 -0.232 RESID 106 (S): C 172.985 172.985 173.460 -0.475 RESID 106 (S): CA 56.779 56.779 57.355 -0.576 RESID 106 (S): CB 65.259 65.259 66.492 -1.233 RESID 106 (S): H 7.539 7.539 7.580 -0.041 RESID 107 (D): N 123.301 123.301 121.513 1.788 RESID 107 (D): HA 4.665 4.665 4.551 0.114 RESID 107 (D): C 176.066 176.066 176.315 -0.249 RESID 107 (D): CA 54.267 54.267 55.467 -1.200 RESID 107 (D): CB 41.837 41.837 41.136 0.701 RESID 107 (D): H 8.385 8.385 8.707 -0.322 RESID 108 (D): N 122.347 122.347 121.232 1.115 RESID 108 (D): HA 4.882 4.882 4.800 0.082 RESID 108 (D): C 174.386 174.386 175.450 -1.064 RESID 108 (D): CA 53.143 53.143 53.484 -0.341 RESID 108 (D): CB 41.323 41.323 39.855 1.468 RESID 108 (D): H 8.404 8.404 8.259 0.145 RESID 109 (V): N 123.609 123.609 122.296 1.313 RESID 109 (V): HA 4.337 4.337 4.110 0.227 RESID 109 (V): CA 58.984 58.984 59.045 -0.061 RESID 109 (V): CB 34.932 34.932 32.821 2.111 RESID 109 (V): H 7.649 7.649 7.540 0.109 RESID 110 (P): HA 4.430 4.430 4.508 -0.078 RESID 110 (P): C 175.942 175.942 175.438 0.504 RESID 110 (P): CA 63.872 63.872 63.262 0.610 RESID 110 (P): CB 32.120 32.120 30.242 1.878 RESID 111 (M): N 124.020 124.020 119.344 4.676 RESID 111 (M): HA 5.777 5.777 5.626 0.151 RESID 111 (M): C 173.737 173.737 173.738 -0.001 RESID 111 (M): CA 55.094 55.094 53.868 1.226 RESID 111 (M): CB 37.889 37.889 36.571 1.318 RESID 111 (M): H 8.274 8.274 7.840 0.434 RESID 112 (V): N 118.747 118.747 115.668 3.079 RESID 112 (V): HA 4.341 4.341 4.505 -0.164 RESID 112 (V): C 173.171 173.171 173.655 -0.484 RESID 112 (V): CA 60.943 60.943 60.358 0.585 RESID 112 (V): CB 37.030 37.030 36.155 0.875 RESID 112 (V): H 8.119 8.119 8.114 0.005 RESID 113 (L): N 129.931 129.931 125.609 4.322 RESID 113 (L): HA 5.157 5.157 5.475 -0.318 RESID 113 (L): C 173.496 173.496 175.133 -1.637 RESID 113 (L): CA 53.828 53.828 52.663 1.165 RESID 113 (L): CB 43.876 43.876 44.371 -0.495 RESID 113 (L): H 8.918 8.918 8.151 0.767 RESID 114 (V): N 129.371 129.371 118.454 10.917 RESID 114 (V): HA 5.117 5.117 5.080 0.037 RESID 114 (V): C 173.667 173.667 174.525 -0.858 RESID 114 (V): CA 60.124 60.124 58.881 1.243 RESID 114 (V): CB 35.225 35.225 35.150 0.075 RESID 114 (V): H 9.173 9.173 8.941 0.232 RESID 115 (G): N 115.789 115.789 109.163 6.626 RESID 115 (G): C 171.603 171.603 173.915 -2.312 RESID 115 (G): CA 45.256 45.256 43.835 1.421 RESID 115 (G): H 8.046 8.046 8.201 -0.155 RESID 116 (N): N 122.349 122.349 122.585 -0.236 RESID 116 (N): HA 5.620 5.620 4.609 1.011 RESID 116 (N): C 174.732 174.732 175.450 -0.718 RESID 116 (N): CA 51.492 51.492 53.211 -1.719 RESID 116 (N): CB 41.323 41.323 39.789 1.534 RESID 116 (N): H 8.756 8.756 7.893 0.863 RESID 117 (K): N 113.297 113.297 116.356 -3.059 RESID 117 (K): HA 4.280 4.280 3.937 0.343 RESID 117 (K): C 177.324 177.324 175.509 1.815 RESID 117 (K): CA 57.273 57.273 57.580 -0.307 RESID 117 (K): CB 29.775 29.775 29.823 -0.048 RESID 117 (K): H 7.342 7.342 8.743 -1.401 RESID 118 (C): N 115.340 115.340 118.513 -3.173 RESID 118 (C): HA 4.292 4.292 4.429 -0.137 RESID 118 (C): C 173.325 173.325 174.758 -1.433 RESID 118 (C): CA 60.698 60.698 58.870 1.828 RESID 118 (C): CB 26.387 26.387 27.723 -1.335 RESID 118 (C): H 8.763 8.763 8.274 0.489 RESID 119 (D): N 118.603 118.603 119.010 -0.407 RESID 119 (D): HA 4.476 4.476 4.561 -0.085 RESID 119 (D): C 175.464 175.464 175.784 -0.320 RESID 119 (D): CA 53.951 53.951 54.141 -0.190 RESID 119 (D): CB 41.323 41.323 40.170 1.153 RESID 119 (D): H 8.613 8.613 8.212 0.401 RESID 120 (L): N 122.098 122.098 121.720 0.378 RESID 120 (L): HA 4.241 4.241 4.138 0.103 RESID 120 (L): C 176.420 176.420 177.230 -0.810 RESID 120 (L): CA 54.723 54.723 55.114 -0.390 RESID 120 (L): CB 41.837 41.837 42.752 -0.915 RESID 120 (L): H 7.802 7.802 7.707 0.095 RESID 121 (A): N 123.959 123.959 122.307 1.652 RESID 121 (A): HA 4.214 4.214 4.510 -0.296 RESID 121 (A): C 178.717 178.717 176.348 2.369 RESID 121 (A): CA 53.179 53.179 52.112 1.067 RESID 121 (A): CB 18.871 18.871 19.400 -0.529 RESID 121 (A): H 8.160 8.160 8.393 -0.233 RESID 122 (A): N 123.078 123.078 121.440 1.638 RESID 122 (A): HA 4.524 4.524 4.536 -0.012 RESID 122 (A): C 175.272 175.272 176.336 -1.064 RESID 122 (A): CA 51.259 51.259 51.707 -0.448 RESID 122 (A): CB 17.623 17.623 18.955 -1.332 RESID 122 (A): H 7.698 7.698 7.837 -0.139 RESID 123 (R): N 121.454 121.454 119.616 1.838 RESID 123 (R): HA 4.093 4.093 4.282 -0.189 RESID 123 (R): C 176.271 176.271 175.746 0.525 RESID 123 (R): CA 55.596 55.596 55.720 -0.124 RESID 123 (R): CB 32.696 32.696 30.878 1.818 RESID 123 (R): H 7.992 7.992 7.778 0.214 RESID 124 (T): N 115.617 115.617 112.876 2.741 RESID 124 (T): HA 4.564 4.564 4.465 0.099 RESID 124 (T): C 174.119 174.119 175.205 -1.086 RESID 124 (T): CA 61.746 61.746 62.443 -0.697 RESID 124 (T): CB 69.094 69.094 70.658 -1.564 RESID 124 (T): H 9.145 9.145 8.774 0.371 RESID 125 (V): N 125.688 125.688 125.708 -0.020 RESID 125 (V): HA 4.015 4.015 3.974 0.041 RESID 125 (V): C 175.658 175.658 175.127 0.531 RESID 125 (V): CA 61.373 61.373 62.249 -0.876 RESID 125 (V): CB 33.147 33.147 31.521 1.626 RESID 125 (V): H 7.618 7.618 8.242 -0.624 RESID 126 (E): N 128.319 128.319 126.393 1.926 RESID 126 (E): HA 4.228 4.228 4.170 0.058 RESID 126 (E): C 177.986 177.986 177.040 0.946 RESID 126 (E): CA 56.323 56.323 56.590 -0.266 RESID 126 (E): CB 30.158 30.158 30.144 0.014 RESID 126 (E): H 8.727 8.727 8.184 0.543 RESID 127 (S): N 122.970 122.970 117.222 5.748 RESID 127 (S): HA 4.074 4.074 4.144 -0.070 RESID 127 (S): C 176.633 176.633 176.313 0.320 RESID 127 (S): CA 62.598 62.598 60.954 1.644 RESID 127 (S): CB 62.511 62.511 63.103 -0.592 RESID 127 (S): H 9.421 9.421 8.739 0.682 RESID 128 (R): N 119.141 119.141 120.742 -1.601 RESID 128 (R): HA 4.028 4.028 3.872 0.156 RESID 128 (R): C 177.739 177.739 178.167 -0.428 RESID 128 (R): CA 58.785 58.785 58.618 0.167 RESID 128 (R): CB 29.752 29.752 28.803 0.949 RESID 128 (R): H 8.675 8.675 8.558 0.117 RESID 129 (Q): N 118.050 118.050 118.702 -0.652 RESID 129 (Q): HA 4.091 4.091 4.031 0.060 RESID 129 (Q): C 179.009 179.009 177.254 1.755 RESID 129 (Q): CA 58.389 58.389 58.575 -0.186 RESID 129 (Q): CB 28.916 28.916 28.277 0.639 RESID 129 (Q): H 6.796 6.796 7.713 -0.917 RESID 130 (A): N 124.769 124.769 121.349 3.420 RESID 130 (A): HA 3.933 3.933 3.469 0.464 RESID 130 (A): C 178.155 178.155 179.399 -1.244 RESID 130 (A): CA 54.760 54.760 54.103 0.657 RESID 130 (A): CB 18.546 18.546 17.877 0.669 RESID 130 (A): H 7.017 7.017 7.326 -0.309 RESID 131 (Q): N 119.215 119.215 117.658 1.557 RESID 131 (Q): HA 3.720 3.720 3.583 0.137 RESID 131 (Q): C 179.387 179.387 177.913 1.474 RESID 131 (Q): CA 58.815 58.815 59.317 -0.502 RESID 131 (Q): CB 28.503 28.503 28.276 0.227 RESID 131 (Q): H 8.602 8.602 7.708 0.894 RESID 132 (D): N 121.298 121.298 120.426 0.872 RESID 132 (D): HA 4.371 4.371 4.335 0.036 RESID 132 (D): C 178.855 178.855 178.531 0.324 RESID 132 (D): CA 57.425 57.425 57.337 0.088 RESID 132 (D): CB 40.860 40.860 40.567 0.293 RESID 132 (D): H 8.203 8.203 7.779 0.424 RESID 133 (L): N 124.786 124.786 120.624 4.162 RESID 133 (L): HA 3.888 3.888 3.902 -0.014 RESID 133 (L): C 178.953 178.953 177.832 1.121 RESID 133 (L): CA 57.827 57.827 57.424 0.403 RESID 133 (L): CB 41.837 41.837 41.900 -0.063 RESID 133 (L): H 7.485 7.485 7.256 0.229 RESID 134 (A): N 123.038 123.038 121.521 1.517 RESID 134 (A): HA 3.783 3.783 4.090 -0.307 RESID 134 (A): C 179.902 179.902 179.323 0.579 RESID 134 (A): CA 55.832 55.832 55.479 0.353 RESID 134 (A): CB 18.120 18.120 18.539 -0.419 RESID 134 (A): H 8.426 8.426 7.711 0.715 RESID 135 (R): N 119.537 119.537 117.929 1.608 RESID 135 (R): HA 4.194 4.194 4.018 0.176 RESID 135 (R): C 180.037 180.037 178.417 1.620 RESID 135 (R): CA 59.331 59.331 59.228 0.103 RESID 135 (R): CB 29.864 29.864 30.209 -0.345 RESID 135 (R): H 8.459 8.459 8.554 -0.095 RESID 136 (S): N 118.958 118.958 112.795 6.163 RESID 136 (S): HA 4.277 4.277 4.228 0.049 RESID 136 (S): C 176.127 176.127 175.691 0.436 RESID 136 (S): CA 61.509 61.509 60.211 1.298 RESID 136 (S): CB 62.529 62.529 62.809 -0.280 RESID 136 (S): H 7.944 7.944 7.396 0.548 RESID 137 (Y): N 121.309 121.309 118.750 2.559 RESID 137 (Y): HA 4.907 4.907 4.442 0.465 RESID 137 (Y): C 176.279 176.279 176.552 -0.273 RESID 137 (Y): CA 54.737 54.737 57.018 -2.281 RESID 137 (Y): CB 38.830 38.830 38.478 0.352 RESID 137 (Y): H 7.623 7.623 7.096 0.527 RESID 138 (G): N 112.193 112.193 106.948 5.245 RESID 138 (G): C 175.077 175.077 174.314 0.763 RESID 138 (G): CA 46.439 46.439 45.230 1.209 RESID 138 (G): H 8.328 8.328 7.599 0.729 RESID 139 (I): N 114.227 114.227 116.515 -2.288 RESID 139 (I): HA 5.241 5.241 4.763 0.478 RESID 139 (I): CA 58.420 58.420 57.940 0.480 RESID 139 (I): CB 38.543 38.543 39.108 -0.564 RESID 139 (I): H 8.059 8.059 7.714 0.345 RESID 140 (P): HA 4.627 4.627 4.519 0.108 RESID 140 (P): C 174.570 174.570 175.264 -0.694 RESID 140 (P): CA 62.362 62.362 62.301 0.061 RESID 140 (P): CB 33.057 33.057 32.588 0.469 RESID 141 (Y): N 121.135 121.135 120.263 0.872 RESID 141 (Y): HA 5.997 5.997 5.607 0.390 RESID 141 (Y): C 174.492 174.492 174.779 -0.287 RESID 141 (Y): CA 54.912 54.912 56.311 -1.399 RESID 141 (Y): CB 40.972 40.972 40.439 0.533 RESID 141 (Y): H 8.252 8.252 8.439 -0.187 RESID 142 (I): N 131.362 131.362 128.137 3.225 RESID 142 (I): HA 3.948 3.948 4.338 -0.390 RESID 142 (I): C 172.977 172.977 174.106 -1.129 RESID 142 (I): CA 59.383 59.383 59.486 -0.103 RESID 142 (I): CB 42.260 42.260 41.881 0.379 RESID 142 (I): H 8.495 8.495 8.426 0.069 RESID 143 (E): N 125.874 125.874 121.436 4.438 RESID 143 (E): HA 4.788 4.788 4.495 0.293 RESID 143 (E): C 176.128 176.128 175.280 0.848 RESID 143 (E): CA 55.647 55.647 55.030 0.617 RESID 143 (E): CB 29.727 29.727 31.695 -1.968 RESID 143 (E): H 7.827 7.827 8.501 -0.674 RESID 144 (T): N 113.629 113.629 113.728 -0.099 RESID 144 (T): HA 5.081 5.081 5.370 -0.289 RESID 144 (T): C 176.136 176.136 173.214 2.922 RESID 144 (T): CA 59.464 59.464 59.304 0.160 RESID 144 (T): CB 73.639 73.639 71.443 2.196 RESID 144 (T): H 8.800 8.800 8.242 0.558 RESID 145 (S): N 113.706 113.706 114.734 -1.028 RESID 145 (S): HA 4.883 4.883 5.023 -0.140 RESID 145 (S): C 175.707 175.707 174.321 1.386 RESID 145 (S): CA 57.438 57.438 57.089 0.349 RESID 145 (S): CB 64.470 64.470 65.549 -1.079 RESID 145 (S): H 8.807 8.807 8.112 0.695 RESID 146 (A): N 133.500 133.500 128.875 4.625 RESID 146 (A): HA 3.890 3.890 4.101 -0.211 RESID 146 (A): C 175.632 175.632 177.544 -1.912 RESID 146 (A): CA 54.416 54.416 54.774 -0.358 RESID 146 (A): CB 18.605 18.605 18.788 -0.183 RESID 146 (A): H 9.134 9.134 8.515 0.619 RESID 147 (K): N 117.223 117.223 117.072 0.151 RESID 147 (K): HA 2.616 2.616 4.396 -1.780 RESID 147 (K): C 177.045 177.045 178.299 -1.254 RESID 147 (K): CA 58.119 58.119 58.728 -0.610 RESID 147 (K): CB 33.956 33.956 32.648 1.308 RESID 147 (K): H 7.042 7.042 8.367 -1.325 RESID 148 (T): N 107.404 107.404 111.317 -3.913 RESID 148 (T): HA 4.157 4.157 4.183 -0.026 RESID 148 (T): C 175.979 175.979 174.940 1.039 RESID 148 (T): CA 61.489 61.489 62.854 -1.365 RESID 148 (T): CB 69.911 69.911 69.614 0.297 RESID 148 (T): H 7.721 7.721 7.901 -0.180 RESID 149 (R): N 119.268 119.268 120.379 -1.111 RESID 149 (R): HA 3.476 3.476 4.027 -0.551 RESID 149 (R): C 175.481 175.481 174.121 1.360 RESID 149 (R): CA 59.653 59.653 56.916 2.737 RESID 149 (R): CB 30.445 30.445 28.077 2.368 RESID 149 (R): H 7.814 7.814 8.059 -0.245 RESID 150 (Q): N 125.391 125.391 121.933 3.458 RESID 150 (Q): HA 4.065 4.065 4.493 -0.428 RESID 150 (Q): C 177.007 177.007 175.817 1.190 RESID 150 (Q): CA 57.433 57.433 55.046 2.387 RESID 150 (Q): CB 28.472 28.472 30.861 -2.389 RESID 150 (Q): H 7.833 7.833 7.763 0.070 RESID 151 (G): N 116.380 116.380 113.906 2.474 RESID 151 (G): C 173.581 173.581 175.033 -1.452 RESID 151 (G): CA 46.945 46.945 46.614 0.331 RESID 151 (G): H 8.936 8.936 9.090 -0.154 RESID 152 (V): N 121.822 121.822 115.777 6.045 RESID 152 (V): HA 3.221 3.221 3.519 -0.298 RESID 152 (V): C 177.006 177.006 177.160 -0.154 RESID 152 (V): CA 68.314 68.314 65.266 3.047 RESID 152 (V): CB 31.473 31.473 31.717 -0.244 RESID 152 (V): H 7.099 7.099 7.979 -0.880 RESID 153 (E): N 118.087 118.087 120.186 -2.099 RESID 153 (E): HA 3.305 3.305 4.165 -0.860 RESID 153 (E): C 177.163 177.163 178.154 -0.991 RESID 153 (E): CA 60.407 60.407 59.580 0.827 RESID 153 (E): CB 28.787 28.787 28.841 -0.054 RESID 153 (E): H 8.271 8.271 8.638 -0.367 RESID 154 (D): N 117.624 117.624 119.858 -2.234 RESID 154 (D): HA 4.205 4.205 4.547 -0.342 RESID 154 (D): C 179.366 179.366 178.070 1.296 RESID 154 (D): CA 57.288 57.288 57.658 -0.370 RESID 154 (D): CB 40.040 40.040 40.405 -0.365 RESID 154 (D): H 8.145 8.145 8.378 -0.233 RESID 155 (A): N 125.270 125.270 121.522 3.748 RESID 155 (A): HA 3.749 3.749 4.044 -0.295 RESID 155 (A): C 177.684 177.684 179.267 -1.583 RESID 155 (A): CA 56.295 56.295 54.550 1.746 RESID 155 (A): CB 17.397 17.397 18.349 -0.953 RESID 155 (A): H 8.603 8.603 7.346 1.257 RESID 156 (F): N 113.772 113.772 118.057 -4.285 RESID 156 (F): HA 3.912 3.912 4.118 -0.206 RESID 156 (F): C 177.975 177.975 178.352 -0.377 RESID 156 (F): CA 62.851 62.851 61.084 1.767 RESID 156 (F): CB 39.472 39.472 38.389 1.083 RESID 156 (F): H 7.236 7.236 7.257 -0.021 RESID 157 (Y): N 120.499 120.499 118.378 2.121 RESID 157 (Y): HA 4.355 4.355 4.172 0.183 RESID 157 (Y): C 179.097 179.097 177.890 1.207 RESID 157 (Y): CA 58.309 58.309 60.959 -2.650 RESID 157 (Y): CB 35.012 35.012 37.064 -2.052 RESID 157 (Y): H 9.573 9.573 8.705 0.868 RESID 158 (T): N 118.206 118.206 115.678 2.528 RESID 158 (T): HA 3.903 3.903 3.976 -0.073 RESID 158 (T): C 175.656 175.656 176.326 -0.670 RESID 158 (T): CA 67.484 67.484 66.727 0.757 RESID 158 (T): CB 67.819 67.819 68.327 -0.508 RESID 158 (T): H 8.538 8.538 7.821 0.717 RESID 159 (L): N 122.864 122.864 120.918 1.946 RESID 159 (L): HA 3.871 3.871 4.137 -0.266 RESID 159 (L): C 177.513 177.513 177.937 -0.424 RESID 159 (L): CA 57.991 57.991 57.788 0.202 RESID 159 (L): CB 40.181 40.181 40.874 -0.693 RESID 159 (L): H 7.232 7.232 7.742 -0.510 RESID 160 (V): N 120.322 120.322 118.987 1.335 RESID 160 (V): HA 3.045 3.045 3.284 -0.239 RESID 160 (V): C 177.474 177.474 178.452 -0.978 RESID 160 (V): CA 67.389 67.389 65.955 1.434 RESID 160 (V): CB 30.944 30.944 30.804 0.140 RESID 160 (V): H 7.517 7.517 7.535 -0.018 RESID 161 (R): N 120.151 120.151 119.268 0.883 RESID 161 (R): HA 3.772 3.772 3.939 -0.167 RESID 161 (R): C 179.030 179.030 178.757 0.273 RESID 161 (R): CA 60.935 60.935 60.065 0.871 RESID 161 (R): CB 29.586 29.586 30.106 -0.520 RESID 161 (R): H 8.044 8.044 7.465 0.579 RESID 162 (E): N 119.201 119.201 120.379 -1.178 RESID 162 (E): HA 4.050 4.050 4.161 -0.111 RESID 162 (E): C 179.805 179.805 179.096 0.709 RESID 162 (E): CA 58.867 58.867 59.349 -0.481 RESID 162 (E): CB 30.330 30.330 29.252 1.078 RESID 162 (E): H 8.171 8.171 7.694 0.477 RESID 163 (I): N 123.244 123.244 119.503 3.741 RESID 163 (I): HA 3.583 3.583 3.845 -0.262 RESID 163 (I): C 178.906 178.906 177.834 1.072 RESID 163 (I): CA 66.023 66.023 65.256 0.767 RESID 163 (I): CB 38.204 38.204 37.901 0.303 RESID 163 (I): H 8.174 8.174 8.027 0.147 RESID 164 (R): N 119.842 119.842 118.218 1.624 RESID 164 (R): HA 4.140 4.140 4.127 0.013 RESID 164 (R): C 177.532 177.532 178.474 -0.942 RESID 164 (R): CA 58.944 58.944 58.602 0.342 RESID 164 (R): CB 31.206 31.206 30.357 0.849 RESID 164 (R): H 8.405 8.405 7.635 0.770 RESID 165 (Q): N 116.762 116.762 116.213 0.549 RESID 165 (Q): HA 4.343 4.343 4.182 0.161 RESID 165 (Q): C 175.218 175.218 176.636 -1.418 RESID 165 (Q): CA 56.100 56.100 57.456 -1.356 RESID 165 (Q): CB 29.236 29.236 29.077 0.159 RESID 165 (Q): H 7.646 7.646 7.748 -0.102 N HA C CA CB H RESID 3 (E): 3.400 0.921 0.206 -2.256 0.750 -0.139 RESID 4 (Y): -0.878 0.462 -0.264 -0.384 0.999 0.760 RESID 5 (K): -1.281 0.653 -0.344 -0.640 0.038 0.514 RESID 6 (L): -0.010 0.626 0.160 -0.859 2.269 0.625 RESID 7 (V): -4.328 0.694 -1.194 ----- 3.141 0.246 RESID 8 (V): 1.255 0.406 -0.219 -0.024 0.201 0.612 RESID 9 (V): 2.966 0.040 -1.627 0.155 1.335 1.360 RESID 10 (G): 3.722 ----- -0.286 -1.276 ----- -0.398 RESID 11 (A): -0.473 -0.273 -0.661 0.635 0.741 0.146 RESID 12 (G): 1.125 ----- 2.611 0.905 ----- 0.423 RESID 13 (G): 8.524 ----- -0.138 1.678 ----- 0.775 RESID 14 (V): -2.179 -0.351 -1.787 1.715 -1.006 -0.505 RESID 15 (G): 0.969 ----- -1.820 0.162 ----- -0.155 RESID 16 (K): 5.165 -0.512 1.796 2.460 -1.803 0.640 RESID 17 (S): 6.343 -0.168 -0.812 0.748 -1.469 1.267 RESID 18 (A): 2.049 -0.089 2.059 0.029 0.302 0.998 RESID 19 (L): 3.167 -0.204 -1.658 1.101 1.309 1.120 RESID 20 (T): 1.214 -0.200 -0.859 1.083 -0.451 0.006 RESID 21 (I): 1.482 0.161 -2.525 -0.881 -0.697 1.625 RESID 22 (Q): 3.132 0.254 0.321 0.308 1.477 0.358 RESID 23 (L): 2.146 -0.361 0.907 1.162 -0.760 -0.142 RESID 24 (I): -2.457 -0.240 0.317 -1.034 -1.488 0.951 RESID 25 (Q): -0.288 0.411 -0.381 -2.087 0.702 0.699 RESID 26 (N): 4.512 0.138 0.543 -0.071 0.791 -0.378 RESID 27 (H): -1.342 0.066 -1.012 0.053 0.182 -0.715 RESID 28 (F): -0.412 0.630 -0.060 -1.988 1.662 -0.090 RESID 29 (V): -0.342 0.136 -1.908 -1.215 0.479 -0.137 RESID 30 (D): -4.658 -0.426 -0.025 -0.781 -0.435 -0.826 RESID 31 (E): 2.171 0.189 0.544 0.031 0.165 -0.146 RESID 32 (Y): 2.552 -0.661 0.258 1.097 -0.207 0.324 RESID 33 (D): 4.960 -0.086 ----- -1.491 0.170 -0.355 RESID 34 (P): ----- -0.103 -0.265 -1.412 -0.470 ----- RESID 35 (S): 1.615 -0.146 0.322 -0.147 1.673 0.336 RESID 36 (I): 4.041 -0.158 0.498 0.635 -0.499 0.188 RESID 37 (E): 4.452 0.553 3.656 -1.181 2.495 -0.135 RESID 38 (D): 3.616 0.081 -0.896 0.903 2.880 -0.156 RESID 39 (S): -0.206 0.993 -0.306 -2.302 0.962 0.576 RESID 40 (Y): 4.301 -0.004 -0.272 0.363 0.032 0.784 RESID 41 (R): -1.425 0.666 1.175 -0.265 2.561 -0.333 RESID 42 (K): -0.768 0.006 -1.203 1.093 2.494 0.643 RESID 43 (Q): 4.717 0.767 0.282 -0.152 0.254 0.315 RESID 44 (V): 0.974 0.081 -0.269 -0.037 0.159 0.423 RESID 45 (V): 2.054 -0.048 -0.105 0.567 0.335 -0.313 RESID 46 (I): -2.200 0.039 0.361 -0.165 3.894 -0.173 RESID 47 (D): 2.861 -0.094 -0.456 0.841 -0.684 0.812 RESID 48 (G): -3.168 ----- -0.104 -0.244 ----- -0.144 RESID 49 (E): 4.212 0.091 0.518 0.252 0.033 -0.289 RESID 50 (T): 3.749 0.294 -0.436 -1.124 -0.470 0.314 RESID 51 (C): 1.163 0.259 -2.113 -1.532 -0.027 0.272 RESID 52 (L): 0.757 0.406 -0.972 -1.079 1.064 -0.186 RESID 53 (L): 1.039 0.201 -1.124 -0.353 -0.387 0.148 RESID 54 (D): 2.393 0.605 -0.666 -1.755 2.041 0.525 RESID 55 (I): 0.080 0.487 -0.371 0.777 3.125 -0.004 RESID 56 (L): 0.565 0.174 -0.650 0.226 0.153 0.452 RESID 57 (D): 0.587 -0.097 0.481 0.216 -1.035 0.448 RESID 58 (T): -3.447 0.186 -1.462 1.191 1.604 -0.569 RESID 59 (A): 2.855 0.287 1.119 -0.490 0.492 0.263 RESID 60 (G): 5.358 ----- 0.976 -0.498 ----- 0.528 RESID 61 (Q): 1.327 -0.195 1.870 0.502 0.101 -0.104 RESID 62 (E): 2.063 -0.137 1.807 1.435 0.164 0.260 RESID 63 (E): 2.948 0.144 1.710 -0.207 1.549 -0.037 RESID 64 (Y): 0.622 -0.021 1.332 1.117 -0.759 0.207 RESID 65 (S): 2.139 -0.370 -1.378 0.002 -0.414 -0.479 RESID 66 (A): 2.243 0.015 0.059 -0.360 -0.026 0.150 RESID 67 (M): 2.570 0.147 -1.025 -0.019 1.107 -0.057 RESID 68 (R): 0.520 -0.420 -0.899 -0.751 0.208 -0.286 RESID 69 (D): 1.538 -0.235 -0.312 -0.261 -0.079 0.028 RESID 70 (Q): -1.178 0.063 0.414 0.407 0.077 0.403 RESID 71 (Y): 0.561 0.055 -0.086 -1.200 -0.998 0.545 RESID 72 (M): 2.365 -0.044 -1.663 -0.167 0.490 0.207 RESID 73 (R): 2.129 -0.274 0.075 0.553 -0.438 -0.150 RESID 74 (T): 1.675 -0.097 0.001 -0.170 0.003 0.168 RESID 75 (G): -0.433 ----- -1.192 2.121 ----- 0.180 RESID 76 (E): 0.836 0.211 0.850 -0.685 1.383 0.766 RESID 77 (G): -2.568 ----- -0.898 0.468 ----- 0.106 RESID 78 (F): 6.394 0.063 -0.034 0.144 -1.065 -0.146 RESID 79 (L): 5.517 -0.165 -0.347 -0.136 -2.369 0.275 RESID 80 (C): -1.972 0.054 -0.929 -1.615 -0.308 -0.333 RESID 81 (V): 0.779 0.770 0.362 -0.512 0.946 0.551 RESID 82 (F): -1.815 -0.342 -2.236 0.642 -3.105 0.566 RESID 83 (A): -4.420 0.513 0.893 0.356 1.798 0.626 RESID 84 (I): -4.995 0.492 -2.074 -0.888 0.507 1.125 RESID 85 (N): 3.720 0.243 -0.007 -1.304 -0.280 -0.579 RESID 86 (N): 1.849 0.063 -0.245 -0.501 -0.600 0.201 RESID 87 (T): 5.336 -0.326 0.150 0.276 -0.676 0.724 RESID 88 (K): 4.092 0.087 -0.395 -0.421 -0.983 0.473 RESID 89 (S): -1.020 -0.328 -0.811 0.523 0.732 0.258 RESID 90 (F): 5.118 -0.234 0.132 -0.707 1.162 -0.694 RESID 91 (E): 5.477 -0.234 1.189 -0.557 -0.157 0.532 RESID 92 (D): -2.109 0.195 -1.084 -0.809 0.572 0.958 RESID 93 (I): 3.164 -0.135 -0.011 -0.814 -2.272 -0.641 RESID 94 (H): -0.519 -0.237 -0.312 0.961 0.382 0.079 RESID 95 (Q): -1.241 0.197 1.165 0.507 0.349 -0.176 RESID 96 (Y): 0.320 -0.039 -0.095 2.327 -0.242 -0.829 RESID 97 (R): 0.867 -0.092 -0.202 0.184 -1.029 0.790 RESID 98 (E): 0.273 -0.122 -0.028 -0.385 0.504 0.329 RESID 99 (Q): 3.266 -0.164 -0.672 0.445 -0.807 0.368 RESID 100 (I): 0.501 -0.290 -0.858 1.228 0.453 0.630 RESID 101 (K): -1.739 -0.038 1.113 -0.047 0.006 -0.118 RESID 102 (R): 1.515 0.111 1.018 -0.344 -0.026 0.444 RESID 103 (V): 0.515 0.091 -0.154 -0.022 -0.035 0.724 RESID 104 (K): -0.386 0.058 -0.788 -2.385 -1.750 -0.188 RESID 105 (D): 4.802 -0.089 -0.462 -0.980 0.349 -0.009 RESID 106 (S): -2.148 -0.232 -0.475 -0.576 -1.233 -0.041 RESID 107 (D): 1.788 0.114 -0.249 -1.200 0.701 -0.322 RESID 108 (D): 1.115 0.082 -1.064 -0.341 1.468 0.145 RESID 109 (V): 1.313 0.227 ----- -0.061 2.111 0.109 RESID 110 (P): ----- -0.078 0.504 0.610 1.878 ----- RESID 111 (M): 4.676 0.151 -0.001 1.226 1.318 0.434 RESID 112 (V): 3.079 -0.164 -0.484 0.585 0.875 0.005 RESID 113 (L): 4.322 -0.318 -1.637 1.165 -0.495 0.767 RESID 114 (V): 10.917 0.037 -0.858 1.243 0.075 0.232 RESID 115 (G): 6.626 ----- -2.312 1.421 ----- -0.155 RESID 116 (N): -0.236 1.011 -0.718 -1.719 1.534 0.863 RESID 117 (K): -3.059 0.343 1.815 -0.307 -0.048 -1.401 RESID 118 (C): -3.173 -0.137 -1.433 1.828 -1.335 0.489 RESID 119 (D): -0.407 -0.085 -0.320 -0.190 1.153 0.401 RESID 120 (L): 0.378 0.103 -0.810 -0.390 -0.915 0.095 RESID 121 (A): 1.652 -0.296 2.369 1.067 -0.529 -0.233 RESID 122 (A): 1.638 -0.012 -1.064 -0.448 -1.332 -0.139 RESID 123 (R): 1.838 -0.189 0.525 -0.124 1.818 0.214 RESID 124 (T): 2.741 0.099 -1.086 -0.697 -1.564 0.371 RESID 125 (V): -0.020 0.041 0.531 -0.876 1.626 -0.624 RESID 126 (E): 1.926 0.058 0.946 -0.266 0.014 0.543 RESID 127 (S): 5.748 -0.070 0.320 1.644 -0.592 0.682 RESID 128 (R): -1.601 0.156 -0.428 0.167 0.949 0.117 RESID 129 (Q): -0.652 0.060 1.755 -0.186 0.639 -0.917 RESID 130 (A): 3.420 0.464 -1.244 0.657 0.669 -0.309 RESID 131 (Q): 1.557 0.137 1.474 -0.502 0.227 0.894 RESID 132 (D): 0.872 0.036 0.324 0.088 0.293 0.424 RESID 133 (L): 4.162 -0.014 1.121 0.403 -0.063 0.229 RESID 134 (A): 1.517 -0.307 0.579 0.353 -0.419 0.715 RESID 135 (R): 1.608 0.176 1.620 0.103 -0.345 -0.095 RESID 136 (S): 6.163 0.049 0.436 1.298 -0.280 0.548 RESID 137 (Y): 2.559 0.465 -0.273 -2.281 0.352 0.527 RESID 138 (G): 5.245 ----- 0.763 1.209 ----- 0.729 RESID 139 (I): -2.288 0.478 ----- 0.480 -0.564 0.345 RESID 140 (P): ----- 0.108 -0.694 0.061 0.469 ----- RESID 141 (Y): 0.872 0.390 -0.287 -1.399 0.533 -0.187 RESID 142 (I): 3.225 -0.390 -1.129 -0.103 0.379 0.069 RESID 143 (E): 4.438 0.293 0.848 0.617 -1.968 -0.674 RESID 144 (T): -0.099 -0.289 2.922 0.160 2.196 0.558 RESID 145 (S): -1.028 -0.140 1.386 0.349 -1.079 0.695 RESID 146 (A): 4.625 -0.211 -1.912 -0.358 -0.183 0.619 RESID 147 (K): 0.151 -1.780 -1.254 -0.610 1.308 -1.325 RESID 148 (T): -3.913 -0.026 1.039 -1.365 0.297 -0.180 RESID 149 (R): -1.111 -0.551 1.360 2.737 2.368 -0.245 RESID 150 (Q): 3.458 -0.428 1.190 2.387 -2.389 0.070 RESID 151 (G): 2.474 ----- -1.452 0.331 ----- -0.154 RESID 152 (V): 6.045 -0.298 -0.154 3.047 -0.244 -0.880 RESID 153 (E): -2.099 -0.860 -0.991 0.827 -0.054 -0.367 RESID 154 (D): -2.234 -0.342 1.296 -0.370 -0.365 -0.233 RESID 155 (A): 3.748 -0.295 -1.583 1.746 -0.953 1.257 RESID 156 (F): -4.285 -0.206 -0.377 1.767 1.083 -0.021 RESID 157 (Y): 2.121 0.183 1.207 -2.650 -2.052 0.868 RESID 158 (T): 2.528 -0.073 -0.670 0.757 -0.508 0.717 RESID 159 (L): 1.946 -0.266 -0.424 0.202 -0.693 -0.510 RESID 160 (V): 1.335 -0.239 -0.978 1.434 0.140 -0.018 RESID 161 (R): 0.883 -0.167 0.273 0.871 -0.520 0.579 RESID 162 (E): -1.178 -0.111 0.709 -0.481 1.078 0.477 RESID 163 (I): 3.741 -0.262 1.072 0.767 0.303 0.147 RESID 164 (R): 1.624 0.013 -0.942 0.342 0.849 0.770 RESID 165 (Q): 0.549 0.161 -1.418 -1.356 0.159 -0.102 DATA CS_STAT_INFO N RMS: 3.104 ppm Count: 161 Average Difference: -1.445 +/- 2.756 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 175 Average Difference: -0.020 +/- 0.417 ppm DATA CS_STAT_INFO C RMS: 1.096 ppm Count: 161 Average Difference: 0.104 +/- 1.095 ppm DATA CS_STAT_INFO CA RMS: 1.052 ppm Count: 163 Average Difference: -0.044 +/- 1.054 ppm DATA CS_STAT_INFO CB RMS: 1.187 ppm Count: 153 Average Difference: -0.217 +/- 1.171 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 161 Average Difference: -0.186 +/- 0.512 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (T): N 124.188 124.188 116.915 7.273 RESID 2 (T): HA 3.983 3.983 4.448 -0.465 RESID 2 (T): C 171.971 171.971 173.153 -1.182 RESID 2 (T): CA 63.551 63.551 61.626 1.925 RESID 2 (T): CB 69.619 69.619 70.605 -0.985 RESID 2 (T): H 8.667 8.667 8.337 0.330 RESID 3 (E): N 127.895 127.895 125.261 2.634 RESID 3 (E): HA 5.280 5.280 4.428 0.852 RESID 3 (E): C 175.089 175.089 175.052 0.037 RESID 3 (E): CA 53.636 53.636 55.683 -2.047 RESID 3 (E): CB 32.029 32.029 30.833 1.196 RESID 3 (E): H 8.316 8.316 8.515 -0.199 RESID 4 (Y): N 123.375 123.375 125.491 -2.116 RESID 4 (Y): HA 5.131 5.131 4.691 0.440 RESID 4 (Y): C 174.621 174.621 175.554 -0.933 RESID 4 (Y): CA 56.649 56.649 56.845 -0.196 RESID 4 (Y): CB 41.323 41.323 41.076 0.247 RESID 4 (Y): H 8.739 8.739 8.130 0.609 RESID 5 (K): N 125.147 125.147 124.559 0.588 RESID 5 (K): HA 5.168 5.168 4.608 0.560 RESID 5 (K): C 175.291 175.291 175.154 0.137 RESID 5 (K): CA 55.145 55.145 55.187 -0.042 RESID 5 (K): CB 32.225 32.225 32.821 -0.596 RESID 5 (K): H 9.142 9.142 8.807 0.335 RESID 6 (L): N 127.306 127.306 125.856 1.450 RESID 6 (L): HA 4.970 4.970 4.334 0.636 RESID 6 (L): C 175.298 175.298 175.388 -0.090 RESID 6 (L): CA 52.743 52.743 54.497 -1.754 RESID 6 (L): CB 43.063 43.063 42.396 0.667 RESID 6 (L): H 9.150 9.150 8.443 0.707 RESID 7 (V): N 123.170 123.170 124.696 -1.526 RESID 7 (V): HA 4.827 4.827 4.192 0.635 RESID 7 (V): C 174.230 174.230 175.326 -1.096 RESID 7 (V): CB 34.048 34.048 31.437 2.611 RESID 7 (V): H 8.113 8.113 7.908 0.205 RESID 8 (V): N 129.854 129.854 128.886 0.968 RESID 8 (V): HA 4.669 4.669 4.165 0.504 RESID 8 (V): C 175.377 175.377 175.478 -0.101 RESID 8 (V): CA 61.935 61.935 61.981 -0.046 RESID 8 (V): CB 32.496 32.496 31.780 0.715 RESID 8 (V): H 8.707 8.707 7.853 0.854 RESID 9 (V): N 121.835 121.835 117.032 4.803 RESID 9 (V): HA 4.616 4.616 4.567 0.049 RESID 9 (V): C 172.824 172.824 173.584 -0.760 RESID 9 (V): CA 58.963 58.963 60.178 -1.215 RESID 9 (V): CB 35.405 35.405 34.293 1.112 RESID 9 (V): H 9.107 9.107 8.515 0.592 RESID 10 (G): N 109.233 109.233 109.923 -0.690 RESID 10 (G): C 172.504 172.504 172.765 -0.261 RESID 10 (G): CA 43.848 43.848 45.216 -1.368 RESID 10 (G): H 7.394 7.394 7.918 -0.524 RESID 11 (A): N 123.120 123.120 126.030 -2.910 RESID 11 (A): HA 4.547 4.547 4.570 -0.023 RESID 11 (A): C 177.371 177.371 178.042 -0.671 RESID 11 (A): CA 52.236 52.236 52.452 -0.216 RESID 11 (A): CB 19.807 19.807 18.178 1.629 RESID 11 (A): H 9.054 9.054 8.825 0.229 RESID 12 (G): N 107.391 107.391 113.388 -5.997 RESID 12 (G): C 176.858 176.858 175.386 1.472 RESID 12 (G): CA 46.465 46.465 46.112 0.353 RESID 12 (G): H 8.694 8.694 7.984 0.710 RESID 13 (G): N 114.596 114.596 110.617 3.979 RESID 13 (G): C 174.661 174.661 175.351 -0.690 RESID 13 (G): CA 46.545 46.545 45.836 0.709 RESID 13 (G): H 8.916 8.916 8.467 0.449 RESID 14 (V): N 113.376 113.376 114.723 -1.347 RESID 14 (V): HA 4.008 4.008 3.561 0.447 RESID 14 (V): C 174.469 174.469 175.467 -0.998 RESID 14 (V): CA 62.825 62.825 62.266 0.559 RESID 14 (V): CB 31.740 31.740 30.563 1.177 RESID 14 (V): H 7.427 7.427 8.297 -0.870 RESID 15 (G): N 109.392 109.392 104.370 5.022 RESID 15 (G): C 173.254 173.254 174.985 -1.731 RESID 15 (G): CA 45.708 45.708 46.040 -0.332 RESID 15 (G): H 8.388 8.388 8.213 0.175 RESID 16 (K): N 124.844 124.844 120.765 4.079 RESID 16 (K): HA 3.537 3.537 4.105 -0.568 RESID 16 (K): C 179.106 179.106 177.860 1.246 RESID 16 (K): CA 60.990 60.990 59.599 1.391 RESID 16 (K): CB 29.967 29.967 32.987 -3.020 RESID 16 (K): H 9.097 9.097 8.353 0.744 RESID 17 (S): N 121.228 121.228 114.421 6.807 RESID 17 (S): HA 4.292 4.292 4.681 -0.389 RESID 17 (S): C 175.697 175.697 176.287 -0.590 RESID 17 (S): CA 61.346 61.346 61.395 -0.049 RESID 17 (S): CB 61.337 61.337 62.772 -1.435 RESID 17 (S): H 9.546 9.546 8.546 1.000 RESID 18 (A): N 126.557 126.557 125.010 1.547 RESID 18 (A): HA 3.946 3.946 4.274 -0.328 RESID 18 (A): C 181.834 181.834 179.240 2.594 RESID 18 (A): CA 54.587 54.587 54.171 0.416 RESID 18 (A): CB 18.539 18.539 18.710 -0.172 RESID 18 (A): H 9.189 9.189 8.133 1.056 RESID 19 (L): N 121.712 121.712 119.630 2.082 RESID 19 (L): HA 3.878 3.878 3.988 -0.110 RESID 19 (L): C 177.485 177.485 179.501 -2.016 RESID 19 (L): CA 58.729 58.729 58.268 0.461 RESID 19 (L): CB 43.227 43.227 42.013 1.214 RESID 19 (L): H 8.817 8.817 7.790 1.027 RESID 20 (T): N 118.148 118.148 115.577 2.571 RESID 20 (T): HA 3.401 3.401 3.912 -0.511 RESID 20 (T): C 175.714 175.714 176.850 -1.136 RESID 20 (T): CA 68.122 68.122 67.262 0.860 RESID 20 (T): CB 68.196 68.196 68.891 -0.695 RESID 20 (T): H 7.517 7.517 7.550 -0.033 RESID 21 (I): N 121.987 121.987 121.938 0.049 RESID 21 (I): HA 3.302 3.302 3.592 -0.290 RESID 21 (I): C 175.380 175.380 177.677 -2.297 RESID 21 (I): CA 64.278 64.278 65.227 -0.949 RESID 21 (I): CB 36.758 36.758 37.795 -1.037 RESID 21 (I): H 8.950 8.950 7.679 1.271 RESID 22 (Q): N 121.898 121.898 119.618 2.280 RESID 22 (Q): HA 4.334 4.334 4.036 0.298 RESID 22 (Q): C 179.058 179.058 178.643 0.415 RESID 22 (Q): CA 58.796 58.796 58.708 0.088 RESID 22 (Q): CB 29.752 29.752 28.359 1.393 RESID 22 (Q): H 8.094 8.094 8.601 -0.507 RESID 23 (L): N 121.426 121.426 118.457 2.969 RESID 23 (L): HA 3.765 3.765 4.014 -0.249 RESID 23 (L): C 178.155 178.155 176.998 1.157 RESID 23 (L): CA 58.304 58.304 56.970 1.334 RESID 23 (L): CB 40.637 40.637 41.830 -1.193 RESID 23 (L): H 7.746 7.746 7.493 0.253 RESID 24 (I): N 115.325 115.325 117.565 -2.240 RESID 24 (I): HA 3.697 3.697 3.939 -0.242 RESID 24 (I): C 177.421 177.421 177.527 -0.106 RESID 24 (I): CA 62.050 62.050 62.310 -0.260 RESID 24 (I): CB 37.183 37.183 37.247 -0.064 RESID 24 (I): H 8.115 8.115 7.182 0.933 RESID 25 (Q): N 117.213 117.213 118.005 -0.792 RESID 25 (Q): HA 4.539 4.539 4.041 0.498 RESID 25 (Q): C 176.149 176.149 176.185 -0.036 RESID 25 (Q): CA 55.234 55.234 57.196 -1.962 RESID 25 (Q): CB 30.184 30.184 29.165 1.019 RESID 25 (Q): H 8.887 8.887 7.933 0.954 RESID 26 (N): N 117.820 117.820 114.503 3.317 RESID 26 (N): HA 4.807 4.807 4.571 0.236 RESID 26 (N): C 174.051 174.051 174.581 -0.530 RESID 26 (N): CA 54.310 54.310 54.036 0.274 RESID 26 (N): CB 37.184 37.184 36.522 0.662 RESID 26 (N): H 7.982 7.982 8.452 -0.470 RESID 27 (H): N 112.968 112.968 113.428 -0.460 RESID 27 (H): HA 4.889 4.889 4.785 0.104 RESID 27 (H): C 172.514 172.514 174.557 -2.043 RESID 27 (H): CA 54.314 54.314 53.873 0.440 RESID 27 (H): CB 32.616 32.616 29.562 3.054 RESID 27 (H): H 6.804 6.804 8.048 -1.244 RESID 28 (F): N 123.605 123.605 119.899 3.706 RESID 28 (F): HA 4.914 4.914 3.802 1.112 RESID 28 (F): C 174.641 174.641 173.099 1.542 RESID 28 (F): CA 55.754 55.754 60.819 -5.065 RESID 28 (F): CB 40.573 40.573 37.858 2.715 RESID 28 (F): H 8.462 8.462 7.786 0.676 RESID 29 (V): N 126.695 126.695 117.958 8.737 RESID 29 (V): HA 3.911 3.911 3.238 0.673 RESID 29 (V): C 173.764 173.764 173.093 0.671 RESID 29 (V): CA 61.275 61.275 62.209 -0.933 RESID 29 (V): CB 33.154 33.154 33.578 -0.423 RESID 29 (V): H 7.537 7.537 7.449 0.088 RESID 30 (D): N 123.271 123.271 125.606 -2.335 RESID 30 (D): HA 4.185 4.185 4.555 -0.370 RESID 30 (D): C 176.129 176.129 175.469 0.660 RESID 30 (D): CA 54.662 54.662 55.050 -0.388 RESID 30 (D): CB 41.323 41.323 42.259 -0.936 RESID 30 (D): H 7.618 7.618 8.686 -1.068 RESID 31 (E): N 119.730 119.730 119.208 0.522 RESID 31 (E): HA 4.262 4.262 4.689 -0.427 RESID 31 (E): C 174.901 174.901 175.717 -0.816 RESID 31 (E): CA 56.137 56.137 56.068 0.069 RESID 31 (E): CB 30.459 30.459 30.017 0.442 RESID 31 (E): H 7.857 7.857 8.352 -0.495 RESID 32 (Y): N 123.296 123.296 118.797 4.499 RESID 32 (Y): HA 4.486 4.486 4.952 -0.466 RESID 32 (Y): C 174.370 174.370 174.588 -0.218 RESID 32 (Y): CA 57.511 57.511 56.627 0.884 RESID 32 (Y): CB 39.199 39.199 40.167 -0.968 RESID 32 (Y): H 8.244 8.244 8.057 0.187 RESID 33 (D): N 127.452 127.452 122.658 4.794 RESID 33 (D): HA 4.891 4.891 4.707 0.184 RESID 33 (D): CA 51.207 51.207 53.091 -1.884 RESID 33 (D): CB 41.837 41.837 41.615 0.222 RESID 33 (D): H 8.158 8.158 8.429 -0.271 RESID 34 (P): HA 4.405 4.405 4.222 0.183 RESID 34 (P): C 176.938 176.938 176.287 0.651 RESID 34 (P): CA 63.068 63.068 62.536 0.532 RESID 34 (P): CB 32.089 32.089 32.244 -0.155 RESID 35 (S): N 117.575 117.575 115.688 1.887 RESID 35 (S): HA 4.433 4.433 4.313 0.120 RESID 35 (S): C 174.777 174.777 174.209 0.568 RESID 35 (S): CA 58.346 58.346 59.126 -0.780 RESID 35 (S): CB 63.704 63.704 62.549 1.155 RESID 35 (S): H 8.495 8.495 8.194 0.301 RESID 36 (I): N 123.018 123.018 122.638 0.380 RESID 36 (I): HA 4.219 4.219 4.468 -0.249 RESID 36 (I): C 175.966 175.966 174.394 1.572 RESID 36 (I): CA 61.665 61.665 59.178 2.486 RESID 36 (I): CB 38.745 38.745 40.233 -1.488 RESID 36 (I): H 7.919 7.919 7.793 0.126 RESID 37 (E): N 124.699 124.699 120.262 4.437 RESID 37 (E): HA 4.381 4.381 4.383 -0.002 RESID 37 (E): C 179.069 179.069 175.530 3.539 RESID 37 (E): CA 56.223 56.223 56.360 -0.137 RESID 37 (E): CB 30.616 30.616 29.224 1.393 RESID 37 (E): H 8.201 8.201 8.404 -0.203 RESID 38 (D): N 121.902 121.902 119.403 2.499 RESID 38 (D): HA 4.622 4.622 4.670 -0.048 RESID 38 (D): C 174.634 174.634 175.353 -0.719 RESID 38 (D): CA 54.095 54.095 53.273 0.822 RESID 38 (D): CB 41.837 41.837 40.007 1.831 RESID 38 (D): H 8.094 8.094 8.248 -0.154 RESID 39 (S): N 114.779 114.779 114.453 0.326 RESID 39 (S): HA 4.923 4.923 3.930 0.993 RESID 39 (S): C 173.339 173.339 173.634 -0.295 RESID 39 (S): CA 57.023 57.023 59.637 -2.614 RESID 39 (S): CB 64.751 64.751 64.175 0.576 RESID 39 (S): H 7.792 7.792 7.480 0.312 RESID 40 (Y): N 124.235 124.235 121.472 2.763 RESID 40 (Y): HA 4.662 4.662 4.752 -0.090 RESID 40 (Y): C 173.910 173.910 175.000 -1.090 RESID 40 (Y): CA 56.944 56.944 56.250 0.694 RESID 40 (Y): CB 41.323 41.323 40.702 0.621 RESID 40 (Y): H 8.976 8.976 8.047 0.929 RESID 41 (R): N 121.906 121.906 118.435 3.471 RESID 41 (R): HA 5.802 5.802 5.143 0.659 RESID 41 (R): C 176.150 176.150 175.118 1.032 RESID 41 (R): CA 54.129 54.129 55.109 -0.980 RESID 41 (R): CB 34.105 34.105 33.845 0.260 RESID 41 (R): H 8.238 8.238 8.573 -0.335 RESID 42 (K): N 123.924 123.924 122.737 1.187 RESID 42 (K): HA 4.508 4.508 4.628 -0.120 RESID 42 (K): C 173.710 173.710 174.598 -0.888 RESID 42 (K): CA 55.651 55.651 55.028 0.623 RESID 42 (K): CB 38.139 38.139 36.496 1.643 RESID 42 (K): H 8.705 8.705 8.535 0.170 RESID 43 (Q): N 130.301 130.301 125.358 4.943 RESID 43 (Q): HA 5.230 5.230 4.634 0.596 RESID 43 (Q): C 175.254 175.254 175.086 0.168 RESID 43 (Q): CA 55.496 55.496 55.265 0.231 RESID 43 (Q): CB 29.892 29.892 29.915 -0.023 RESID 43 (Q): H 8.897 8.897 8.652 0.245 RESID 44 (V): N 122.354 122.354 121.304 1.050 RESID 44 (V): HA 4.772 4.772 4.678 0.094 RESID 44 (V): C 173.116 173.116 173.411 -0.295 RESID 44 (V): CA 59.238 59.238 59.433 -0.195 RESID 44 (V): CB 35.888 35.888 35.610 0.278 RESID 44 (V): H 9.104 9.104 8.283 0.821 RESID 45 (V): N 122.385 122.385 120.781 1.604 RESID 45 (V): HA 4.462 4.462 4.309 0.153 RESID 45 (V): C 175.450 175.450 175.104 0.346 RESID 45 (V): CA 61.832 61.832 61.898 -0.066 RESID 45 (V): CB 32.228 32.228 31.257 0.971 RESID 45 (V): H 8.100 8.100 8.247 -0.147 RESID 46 (I): N 126.953 126.953 127.141 -0.188 RESID 46 (I): HA 3.995 3.995 4.267 -0.272 RESID 46 (I): C 176.424 176.424 176.149 0.275 RESID 46 (I): CA 60.343 60.343 60.147 0.196 RESID 46 (I): CB 40.096 40.096 40.382 -0.286 RESID 46 (I): H 8.118 8.118 7.854 0.264 RESID 47 (D): N 132.206 132.206 127.388 4.818 RESID 47 (D): HA 4.267 4.267 4.335 -0.068 RESID 47 (D): C 176.121 176.121 176.366 -0.245 RESID 47 (D): CA 55.267 55.267 54.888 0.379 RESID 47 (D): CB 39.203 39.203 40.220 -1.017 RESID 47 (D): H 9.605 9.605 9.092 0.513 RESID 48 (G): N 104.275 104.275 105.076 -0.801 RESID 48 (G): C 173.219 173.219 173.614 -0.395 RESID 48 (G): CA 45.318 45.318 45.480 -0.162 RESID 48 (G): H 8.332 8.332 8.631 -0.299 RESID 49 (E): N 123.384 123.384 119.811 3.573 RESID 49 (E): HA 4.691 4.691 4.620 0.071 RESID 49 (E): C 175.614 175.614 175.556 0.058 RESID 49 (E): CA 54.719 54.719 54.949 -0.230 RESID 49 (E): CB 31.803 31.803 32.086 -0.283 RESID 49 (E): H 7.684 7.684 7.688 -0.004 RESID 50 (T): N 127.153 127.153 123.404 3.749 RESID 50 (T): HA 4.727 4.727 4.423 0.304 RESID 50 (T): C 173.530 173.530 174.180 -0.650 RESID 50 (T): CA 63.521 63.521 64.526 -1.006 RESID 50 (T): CB 68.478 68.478 69.161 -0.683 RESID 50 (T): H 8.951 8.951 8.588 0.363 RESID 51 (C): N 124.835 124.835 123.342 1.493 RESID 51 (C): HA 5.086 5.086 4.761 0.325 RESID 51 (C): C 170.937 170.937 172.781 -1.844 RESID 51 (C): CA 56.423 56.423 58.234 -1.811 RESID 51 (C): CB 31.549 31.549 31.748 -0.199 RESID 51 (C): H 9.424 9.424 8.380 1.044 RESID 52 (L): N 123.111 123.111 122.462 0.649 RESID 52 (L): HA 4.943 4.943 4.904 0.039 RESID 52 (L): C 175.044 175.044 175.690 -0.646 RESID 52 (L): CA 53.372 53.372 54.102 -0.730 RESID 52 (L): CB 44.304 44.304 43.697 0.607 RESID 52 (L): H 8.803 8.803 9.043 -0.240 RESID 53 (L): N 124.540 124.540 124.772 -0.232 RESID 53 (L): HA 4.888 4.888 4.706 0.182 RESID 53 (L): C 174.358 174.358 175.425 -1.067 RESID 53 (L): CA 53.490 53.490 53.789 -0.299 RESID 53 (L): CB 42.195 42.195 42.597 -0.402 RESID 53 (L): H 9.054 9.054 9.244 -0.190 RESID 54 (D): N 126.666 126.666 126.677 -0.011 RESID 54 (D): HA 5.225 5.225 5.054 0.171 RESID 54 (D): C 174.846 174.846 175.228 -0.382 RESID 54 (D): CA 53.040 53.040 52.601 0.439 RESID 54 (D): CB 42.622 42.622 41.251 1.371 RESID 54 (D): H 8.739 8.739 8.449 0.290 RESID 55 (I): N 125.100 125.100 124.898 0.202 RESID 55 (I): HA 4.690 4.690 4.106 0.584 RESID 55 (I): C 174.745 174.745 174.632 0.113 RESID 55 (I): CA 60.331 60.331 59.414 0.917 RESID 55 (I): CB 39.682 39.682 36.389 3.293 RESID 55 (I): H 9.115 9.115 7.949 1.166 RESID 56 (L): N 131.208 131.208 129.277 1.931 RESID 56 (L): HA 4.667 4.667 4.588 0.079 RESID 56 (L): C 174.063 174.063 174.470 -0.407 RESID 56 (L): CA 53.795 53.795 54.314 -0.519 RESID 56 (L): CB 42.256 42.256 44.547 -2.292 RESID 56 (L): H 9.014 9.014 7.882 1.132 RESID 57 (D): N 128.415 128.415 126.232 2.183 RESID 57 (D): HA 4.783 4.783 4.918 -0.135 RESID 57 (D): C 176.341 176.341 175.637 0.704 RESID 57 (D): CA 52.988 52.988 52.729 0.259 RESID 57 (D): CB 41.837 41.837 42.271 -0.434 RESID 57 (D): H 8.657 8.657 8.555 0.102 RESID 58 (T): N 114.950 114.950 116.553 -1.603 RESID 58 (T): HA 4.425 4.425 4.364 0.061 RESID 58 (T): C 172.734 172.734 173.732 -0.998 RESID 58 (T): CA 61.488 61.488 60.717 0.771 RESID 58 (T): CB 71.398 71.398 70.702 0.696 RESID 58 (T): H 7.369 7.369 7.971 -0.603 RESID 59 (A): N 123.940 123.940 121.731 2.209 RESID 59 (A): HA 4.764 4.764 4.395 0.369 RESID 59 (A): C 179.480 179.480 178.659 0.821 RESID 59 (A): CA 51.422 51.422 51.998 -0.576 RESID 59 (A): CB 20.796 20.796 19.728 1.068 RESID 59 (A): H 8.329 8.329 8.596 -0.267 RESID 60 (G): N 112.527 112.527 106.726 5.801 RESID 60 (G): C 174.938 174.938 174.351 0.587 RESID 60 (G): CA 46.057 46.057 44.732 1.325 RESID 60 (G): H 9.397 9.397 8.809 0.588 RESID 61 (Q): N 120.877 120.877 118.288 2.589 RESID 61 (Q): HA 4.422 4.422 3.973 0.449 RESID 61 (Q): C 176.298 176.298 175.832 0.466 RESID 61 (Q): CA 56.355 56.355 56.892 -0.537 RESID 61 (Q): CB 29.438 29.438 27.462 1.976 RESID 61 (Q): H 8.237 8.237 8.084 0.153 RESID 62 (E): N 123.751 123.751 117.663 6.088 RESID 62 (E): HA 4.208 4.208 4.193 0.015 RESID 62 (E): C 177.032 177.032 176.844 0.188 RESID 62 (E): CA 57.801 57.801 58.293 -0.492 RESID 62 (E): CB 29.834 29.834 30.179 -0.345 RESID 62 (E): H 8.738 8.738 8.751 -0.013 RESID 63 (E): N 121.861 121.861 115.397 6.464 RESID 63 (E): HA 4.228 4.228 4.340 -0.112 RESID 63 (E): C 176.145 176.145 174.538 1.607 RESID 63 (E): CA 57.026 57.026 56.311 0.715 RESID 63 (E): CB 30.231 30.231 29.442 0.789 RESID 63 (E): H 8.607 8.607 8.082 0.525 RESID 64 (Y): N 121.801 121.801 120.627 1.174 RESID 64 (Y): HA 4.587 4.587 4.824 -0.237 RESID 64 (Y): C 175.965 175.965 175.251 0.714 RESID 64 (Y): CA 58.160 58.160 57.943 0.217 RESID 64 (Y): CB 38.288 38.288 39.330 -1.042 RESID 64 (Y): H 8.225 8.225 7.931 0.294 RESID 65 (S): N 120.137 120.137 119.021 1.116 RESID 65 (S): HA 4.269 4.269 4.539 -0.270 RESID 65 (S): C 174.912 174.912 176.226 -1.314 RESID 65 (S): CA 58.755 58.755 58.300 0.455 RESID 65 (S): CB 63.755 63.755 63.612 0.143 RESID 65 (S): H 7.884 7.884 8.534 -0.650 RESID 66 (A): N 127.848 127.848 124.803 3.045 RESID 66 (A): HA 4.193 4.193 4.123 0.070 RESID 66 (A): C 179.820 179.820 179.925 -0.105 RESID 66 (A): CA 54.595 54.595 54.984 -0.389 RESID 66 (A): CB 18.264 18.264 18.496 -0.232 RESID 66 (A): H 8.706 8.706 8.377 0.329 RESID 67 (M): N 118.448 118.448 116.228 2.220 RESID 67 (M): HA 4.271 4.271 4.091 0.180 RESID 67 (M): C 177.098 177.098 177.537 -0.439 RESID 67 (M): CA 56.915 56.915 57.271 -0.356 RESID 67 (M): CB 32.031 32.031 32.284 -0.253 RESID 67 (M): H 8.007 8.007 8.088 -0.081 RESID 68 (R): N 121.351 121.351 120.445 0.906 RESID 68 (R): HA 3.793 3.793 4.080 -0.287 RESID 68 (R): C 177.730 177.730 178.241 -0.511 RESID 68 (R): CA 59.093 59.093 59.966 -0.873 RESID 68 (R): CB 30.118 30.118 29.691 0.427 RESID 68 (R): H 7.761 7.761 8.229 -0.468 RESID 69 (D): N 119.938 119.938 117.741 2.197 RESID 69 (D): HA 4.286 4.286 4.495 -0.209 RESID 69 (D): C 177.998 177.998 177.863 0.135 RESID 69 (D): CA 57.555 57.555 57.410 0.145 RESID 69 (D): CB 40.401 40.401 40.951 -0.550 RESID 69 (D): H 8.077 8.077 7.872 0.205 RESID 70 (Q): N 119.151 119.151 119.357 -0.206 RESID 70 (Q): HA 4.050 4.050 4.063 -0.013 RESID 70 (Q): C 178.837 178.837 178.315 0.522 RESID 70 (Q): CA 58.920 58.920 58.085 0.835 RESID 70 (Q): CB 28.063 28.063 27.844 0.219 RESID 70 (Q): H 7.789 7.789 7.225 0.564 RESID 71 (Y): N 119.847 119.847 118.377 1.470 RESID 71 (Y): HA 4.548 4.548 4.515 0.033 RESID 71 (Y): C 178.680 178.680 177.799 0.881 RESID 71 (Y): CA 58.785 58.785 59.723 -0.938 RESID 71 (Y): CB 36.986 36.986 37.782 -0.796 RESID 71 (Y): H 8.131 8.131 7.425 0.706 RESID 72 (M): N 119.987 119.987 117.112 2.875 RESID 72 (M): HA 4.402 4.402 4.457 -0.055 RESID 72 (M): C 177.008 177.008 179.040 -2.032 RESID 72 (M): CA 59.028 59.028 59.665 -0.637 RESID 72 (M): CB 32.709 32.709 32.514 0.195 RESID 72 (M): H 8.380 8.380 7.565 0.815 RESID 73 (R): N 117.792 117.792 115.730 2.062 RESID 73 (R): HA 3.914 3.914 4.228 -0.314 RESID 73 (R): C 178.169 178.169 177.903 0.266 RESID 73 (R): CA 59.493 59.493 58.594 0.899 RESID 73 (R): CB 30.100 30.100 30.174 -0.074 RESID 73 (R): H 7.992 7.992 7.658 0.334 RESID 74 (T): N 110.012 110.012 106.889 3.123 RESID 74 (T): HA 4.242 4.242 4.500 -0.258 RESID 74 (T): C 175.640 175.640 174.836 0.804 RESID 74 (T): CA 62.863 62.863 61.142 1.721 RESID 74 (T): CB 69.808 69.808 70.231 -0.423 RESID 74 (T): H 7.718 7.718 7.455 0.263 RESID 75 (G): N 109.297 109.297 108.994 0.303 RESID 75 (G): C 172.419 172.419 173.602 -1.183 RESID 75 (G): CA 46.504 46.504 43.771 2.733 RESID 75 (G): H 7.852 7.852 7.558 0.294 RESID 76 (E): N 122.399 122.399 121.433 0.966 RESID 76 (E): HA 4.523 4.523 4.309 0.214 RESID 76 (E): C 176.409 176.409 176.013 0.396 RESID 76 (E): CA 56.469 56.469 57.760 -1.291 RESID 76 (E): CB 32.049 32.049 30.874 1.175 RESID 76 (E): H 8.879 8.879 8.196 0.683 RESID 77 (G): N 102.282 102.282 105.267 -2.985 RESID 77 (G): C 170.803 170.803 171.670 -0.867 RESID 77 (G): CA 45.453 45.453 44.977 0.475 RESID 77 (G): H 7.192 7.192 7.214 -0.022 RESID 78 (F): N 122.648 122.648 116.691 5.957 RESID 78 (F): HA 5.448 5.448 5.413 0.035 RESID 78 (F): C 173.734 173.734 174.033 -0.299 RESID 78 (F): CA 57.065 57.065 56.911 0.154 RESID 78 (F): CB 42.997 42.997 44.044 -1.047 RESID 78 (F): H 8.224 8.224 8.363 -0.139 RESID 79 (L): N 127.298 127.298 123.819 3.479 RESID 79 (L): HA 4.690 4.690 5.016 -0.326 RESID 79 (L): C 174.690 174.690 175.326 -0.636 RESID 79 (L): CA 53.981 53.981 54.005 -0.024 RESID 79 (L): CB 43.058 43.058 44.932 -1.875 RESID 79 (L): H 9.189 9.189 8.874 0.315 RESID 80 (C): N 125.581 125.581 126.664 -1.083 RESID 80 (C): HA 4.689 4.689 5.112 -0.423 RESID 80 (C): C 172.664 172.664 174.404 -1.740 RESID 80 (C): CA 57.767 57.767 56.836 0.931 RESID 80 (C): CB 27.397 27.397 26.490 0.907 RESID 80 (C): H 8.720 8.720 8.963 -0.243 RESID 81 (V): N 127.252 127.252 122.198 5.054 RESID 81 (V): HA 4.983 4.983 5.316 -0.333 RESID 81 (V): C 175.119 175.119 174.261 0.858 RESID 81 (V): CA 61.275 61.275 60.237 1.038 RESID 81 (V): CB 33.407 33.407 33.862 -0.455 RESID 81 (V): H 9.028 9.028 8.508 0.520 RESID 82 (F): N 125.157 125.157 123.313 1.844 RESID 82 (F): HA 4.992 4.992 5.427 -0.435 RESID 82 (F): C 171.162 171.162 173.336 -2.174 RESID 82 (F): CA 55.349 55.349 55.402 -0.053 RESID 82 (F): CB 40.430 40.430 43.120 -2.690 RESID 82 (F): H 9.306 9.306 8.454 0.852 RESID 83 (A): N 122.321 122.321 126.953 -4.632 RESID 83 (A): HA 5.082 5.082 4.659 0.423 RESID 83 (A): C 179.267 179.267 178.414 0.853 RESID 83 (A): CA 49.635 49.635 49.248 0.387 RESID 83 (A): CB 21.739 21.739 20.250 1.489 RESID 83 (A): H 8.692 8.692 8.016 0.676 RESID 84 (I): N 114.459 114.459 119.246 -4.787 RESID 84 (I): HA 4.054 4.054 3.670 0.384 RESID 84 (I): C 174.164 174.164 175.534 -1.370 RESID 84 (I): CA 63.169 63.169 63.916 -0.747 RESID 84 (I): CB 38.174 38.174 37.328 0.846 RESID 84 (I): H 8.461 8.461 7.460 1.001 RESID 85 (N): N 118.240 118.240 113.410 4.830 RESID 85 (N): HA 5.049 5.049 4.837 0.212 RESID 85 (N): C 174.583 174.583 174.604 -0.021 RESID 85 (N): CA 52.161 52.161 52.200 -0.039 RESID 85 (N): CB 38.132 38.132 38.403 -0.271 RESID 85 (N): H 7.906 7.906 8.290 -0.384 RESID 86 (N): N 120.345 120.345 119.083 1.262 RESID 86 (N): HA 5.080 5.080 5.010 0.070 RESID 86 (N): C 175.090 175.090 175.219 -0.129 RESID 86 (N): CA 52.041 52.041 53.020 -0.979 RESID 86 (N): CB 39.203 39.203 40.260 -1.057 RESID 86 (N): H 7.931 7.931 8.017 -0.086 RESID 87 (T): N 125.665 125.665 118.945 6.720 RESID 87 (T): HA 3.772 3.772 4.066 -0.294 RESID 87 (T): C 176.012 176.012 175.910 0.102 RESID 87 (T): CA 66.753 66.753 66.707 0.046 RESID 87 (T): CB 68.400 68.400 69.037 -0.637 RESID 87 (T): H 9.272 9.272 8.205 1.067 RESID 88 (K): N 125.404 125.404 119.845 5.559 RESID 88 (K): HA 4.186 4.186 4.095 0.091 RESID 88 (K): C 178.027 178.027 178.017 0.010 RESID 88 (K): CA 59.359 59.359 59.237 0.122 RESID 88 (K): CB 31.292 31.292 32.105 -0.813 RESID 88 (K): H 8.456 8.456 8.251 0.205 RESID 89 (S): N 115.491 115.491 115.924 -0.433 RESID 89 (S): HA 4.188 4.188 4.374 -0.186 RESID 89 (S): C 175.751 175.751 176.514 -0.763 RESID 89 (S): CA 61.751 61.751 60.995 0.756 RESID 89 (S): CB 63.530 63.530 63.067 0.463 RESID 89 (S): H 7.970 7.970 8.026 -0.056 RESID 90 (F): N 125.899 125.899 122.078 3.821 RESID 90 (F): HA 4.037 4.037 4.202 -0.165 RESID 90 (F): C 177.267 177.267 176.914 0.353 RESID 90 (F): CA 59.688 59.688 60.273 -0.585 RESID 90 (F): CB 40.175 40.175 38.998 1.177 RESID 90 (F): H 7.419 7.419 7.991 -0.572 RESID 91 (E): N 122.834 122.834 116.836 5.998 RESID 91 (E): HA 3.787 3.787 3.664 0.123 RESID 91 (E): C 179.628 179.628 178.019 1.609 RESID 91 (E): CA 59.004 59.004 58.859 0.145 RESID 91 (E): CB 29.261 29.261 29.181 0.080 RESID 91 (E): H 8.449 8.449 7.724 0.725 RESID 92 (D): N 118.617 118.617 120.720 -2.103 RESID 92 (D): HA 4.553 4.553 4.381 0.172 RESID 92 (D): C 177.582 177.582 178.458 -0.876 RESID 92 (D): CA 56.171 56.171 57.227 -1.056 RESID 92 (D): CB 41.184 41.184 40.400 0.784 RESID 92 (D): H 8.492 8.492 7.463 1.029 RESID 93 (I): N 121.939 121.939 117.421 4.518 RESID 93 (I): HA 3.954 3.954 4.057 -0.103 RESID 93 (I): C 177.442 177.442 177.566 -0.124 RESID 93 (I): CA 62.370 62.370 63.403 -1.033 RESID 93 (I): CB 34.570 34.570 36.913 -2.343 RESID 93 (I): H 7.583 7.583 7.775 -0.192 RESID 94 (H): N 118.387 118.387 119.401 -1.014 RESID 94 (H): HA 4.273 4.273 4.456 -0.183 RESID 94 (H): C 177.345 177.345 177.218 0.127 RESID 94 (H): CA 60.090 60.090 59.543 0.547 RESID 94 (H): CB 30.512 30.512 30.278 0.234 RESID 94 (H): H 7.799 7.799 7.405 0.394 RESID 95 (Q): N 117.673 117.673 118.633 -0.960 RESID 95 (Q): HA 3.941 3.941 3.856 0.085 RESID 95 (Q): C 179.155 179.155 178.131 1.024 RESID 95 (Q): CA 58.371 58.371 58.154 0.217 RESID 95 (Q): CB 27.807 27.807 27.559 0.247 RESID 95 (Q): H 7.468 7.468 7.692 -0.224 RESID 96 (Y): N 120.407 120.407 119.919 0.488 RESID 96 (Y): HA 4.064 4.064 4.141 -0.077 RESID 96 (Y): C 177.660 177.660 177.732 -0.072 RESID 96 (Y): CA 62.847 62.847 61.204 1.643 RESID 96 (Y): CB 37.795 37.795 38.182 -0.387 RESID 96 (Y): H 7.600 7.600 8.578 -0.978 RESID 97 (R): N 119.974 119.974 118.956 1.018 RESID 97 (R): HA 3.616 3.616 3.943 -0.327 RESID 97 (R): C 177.618 177.618 177.923 -0.305 RESID 97 (R): CA 59.938 59.938 59.566 0.372 RESID 97 (R): CB 28.599 28.599 29.827 -1.228 RESID 97 (R): H 8.395 8.395 7.730 0.665 RESID 98 (E): N 118.351 118.351 117.887 0.464 RESID 98 (E): HA 3.781 3.781 3.901 -0.120 RESID 98 (E): C 178.982 178.982 179.013 -0.031 RESID 98 (E): CA 58.900 58.900 59.654 -0.754 RESID 98 (E): CB 29.435 29.435 28.835 0.600 RESID 98 (E): H 7.970 7.970 7.627 0.343 RESID 99 (Q): N 121.350 121.350 118.167 3.183 RESID 99 (Q): HA 3.946 3.946 4.079 -0.133 RESID 99 (Q): C 177.701 177.701 178.176 -0.475 RESID 99 (Q): CA 59.037 59.037 58.678 0.359 RESID 99 (Q): CB 27.938 27.938 28.805 -0.868 RESID 99 (Q): H 7.907 7.907 7.298 0.609 RESID 100 (I): N 121.310 121.310 121.079 0.231 RESID 100 (I): HA 3.177 3.177 3.424 -0.247 RESID 100 (I): C 177.199 177.199 178.141 -0.942 RESID 100 (I): CA 65.682 65.682 65.002 0.680 RESID 100 (I): CB 37.874 37.874 37.464 0.410 RESID 100 (I): H 7.920 7.920 7.255 0.665 RESID 101 (K): N 118.584 118.584 119.232 -0.648 RESID 101 (K): HA 3.951 3.951 4.100 -0.149 RESID 101 (K): C 179.476 179.476 178.655 0.821 RESID 101 (K): CA 59.571 59.571 59.457 0.114 RESID 101 (K): CB 32.227 32.227 31.996 0.231 RESID 101 (K): H 7.782 7.782 8.176 -0.394 RESID 102 (R): N 119.152 119.152 118.560 0.592 RESID 102 (R): HA 4.082 4.082 3.999 0.083 RESID 102 (R): C 179.582 179.582 178.555 1.027 RESID 102 (R): CA 58.946 58.946 59.160 -0.214 RESID 102 (R): CB 30.097 30.097 30.058 0.039 RESID 102 (R): H 7.777 7.777 7.182 0.595 RESID 103 (V): N 119.544 119.544 119.457 0.087 RESID 103 (V): HA 3.837 3.837 3.732 0.105 RESID 103 (V): C 177.919 177.919 178.053 -0.134 RESID 103 (V): CA 65.393 65.393 65.546 -0.153 RESID 103 (V): CB 31.599 31.599 31.579 0.020 RESID 103 (V): H 8.282 8.282 7.625 0.657 RESID 104 (K): N 117.592 117.592 118.007 -0.415 RESID 104 (K): HA 4.269 4.269 4.167 0.102 RESID 104 (K): C 175.878 175.878 176.193 -0.315 RESID 104 (K): CA 54.797 54.797 56.780 -1.983 RESID 104 (K): CB 30.687 30.687 32.396 -1.709 RESID 104 (K): H 8.117 8.117 8.095 0.022 RESID 105 (D): N 122.118 122.118 116.887 5.231 RESID 105 (D): HA 4.306 4.306 4.407 -0.101 RESID 105 (D): C 174.496 174.496 175.162 -0.666 RESID 105 (D): CA 54.442 54.442 55.402 -0.960 RESID 105 (D): CB 39.792 39.792 38.828 0.965 RESID 105 (D): H 7.958 7.958 7.710 0.248 RESID 106 (S): N 110.372 110.372 112.735 -2.363 RESID 106 (S): HA 4.565 4.565 4.692 -0.127 RESID 106 (S): C 172.985 172.985 173.346 -0.361 RESID 106 (S): CA 56.779 56.779 56.244 0.535 RESID 106 (S): CB 65.259 65.259 64.686 0.573 RESID 106 (S): H 7.539 7.539 7.488 0.051 RESID 107 (D): N 123.301 123.301 124.113 -0.812 RESID 107 (D): HA 4.665 4.665 4.436 0.229 RESID 107 (D): C 176.066 176.066 176.107 -0.041 RESID 107 (D): CA 54.267 54.267 56.354 -2.087 RESID 107 (D): CB 41.837 41.837 41.173 0.664 RESID 107 (D): H 8.385 8.385 8.701 -0.316 RESID 108 (D): N 122.347 122.347 118.530 3.817 RESID 108 (D): HA 4.882 4.882 4.809 0.072 RESID 108 (D): C 174.386 174.386 175.257 -0.871 RESID 108 (D): CA 53.143 53.143 52.841 0.302 RESID 108 (D): CB 41.323 41.323 40.660 0.663 RESID 108 (D): H 8.404 8.404 7.697 0.707 RESID 109 (V): N 123.609 123.609 117.036 6.573 RESID 109 (V): HA 4.337 4.337 4.304 0.033 RESID 109 (V): CA 58.984 58.984 57.628 1.356 RESID 109 (V): CB 34.932 34.932 33.215 1.718 RESID 109 (V): H 7.649 7.649 7.704 -0.055 RESID 110 (P): HA 4.430 4.430 4.620 -0.190 RESID 110 (P): C 175.942 175.942 175.607 0.335 RESID 110 (P): CA 63.872 63.872 63.455 0.417 RESID 110 (P): CB 32.120 32.120 30.683 1.437 RESID 111 (M): N 124.020 124.020 119.346 4.674 RESID 111 (M): HA 5.777 5.777 5.462 0.315 RESID 111 (M): C 173.737 173.737 174.009 -0.272 RESID 111 (M): CA 55.094 55.094 54.567 0.527 RESID 111 (M): CB 37.889 37.889 36.891 0.998 RESID 111 (M): H 8.274 8.274 7.827 0.447 RESID 112 (V): N 118.747 118.747 115.707 3.040 RESID 112 (V): HA 4.341 4.341 4.556 -0.215 RESID 112 (V): C 173.171 173.171 173.446 -0.275 RESID 112 (V): CA 60.943 60.943 60.663 0.280 RESID 112 (V): CB 37.030 37.030 36.732 0.298 RESID 112 (V): H 8.119 8.119 8.472 -0.353 RESID 113 (L): N 129.931 129.931 126.701 3.230 RESID 113 (L): HA 5.157 5.157 5.427 -0.270 RESID 113 (L): C 173.496 173.496 175.142 -1.646 RESID 113 (L): CA 53.828 53.828 52.935 0.893 RESID 113 (L): CB 43.876 43.876 43.624 0.252 RESID 113 (L): H 8.918 8.918 8.421 0.497 RESID 114 (V): N 129.371 129.371 126.806 2.565 RESID 114 (V): HA 5.117 5.117 4.960 0.157 RESID 114 (V): C 173.667 173.667 175.469 -1.802 RESID 114 (V): CA 60.124 60.124 60.138 -0.014 RESID 114 (V): CB 35.225 35.225 33.971 1.254 RESID 114 (V): H 9.173 9.173 8.338 0.835 RESID 115 (G): N 115.789 115.789 111.678 4.111 RESID 115 (G): C 171.603 171.603 173.316 -1.713 RESID 115 (G): CA 45.256 45.256 43.745 1.511 RESID 115 (G): H 8.046 8.046 8.546 -0.500 RESID 116 (N): N 122.349 122.349 124.049 -1.700 RESID 116 (N): HA 5.620 5.620 4.850 0.770 RESID 116 (N): C 174.732 174.732 174.734 -0.002 RESID 116 (N): CA 51.492 51.492 52.979 -1.487 RESID 116 (N): CB 41.323 41.323 40.704 0.619 RESID 116 (N): H 8.756 8.756 7.681 1.075 RESID 117 (K): N 113.297 113.297 116.674 -3.377 RESID 117 (K): HA 4.280 4.280 3.902 0.378 RESID 117 (K): C 177.324 177.324 175.230 2.094 RESID 117 (K): CA 57.273 57.273 57.203 0.070 RESID 117 (K): CB 29.775 29.775 29.936 -0.161 RESID 117 (K): H 7.342 7.342 8.793 -1.451 RESID 118 (C): N 115.340 115.340 118.263 -2.923 RESID 118 (C): HA 4.292 4.292 4.494 -0.202 RESID 118 (C): C 173.325 173.325 174.142 -0.817 RESID 118 (C): CA 60.698 60.698 58.153 2.546 RESID 118 (C): CB 26.387 26.387 27.251 -0.864 RESID 118 (C): H 8.763 8.763 8.580 0.183 RESID 119 (D): N 118.603 118.603 120.802 -2.199 RESID 119 (D): HA 4.476 4.476 4.581 -0.105 RESID 119 (D): C 175.464 175.464 176.296 -0.832 RESID 119 (D): CA 53.951 53.951 54.288 -0.337 RESID 119 (D): CB 41.323 41.323 40.815 0.509 RESID 119 (D): H 8.613 8.613 8.142 0.471 RESID 120 (L): N 122.098 122.098 119.245 2.853 RESID 120 (L): HA 4.241 4.241 4.363 -0.122 RESID 120 (L): C 176.420 176.420 176.612 -0.192 RESID 120 (L): CA 54.723 54.723 55.273 -0.550 RESID 120 (L): CB 41.837 41.837 41.784 0.053 RESID 120 (L): H 7.802 7.802 7.795 0.007 RESID 121 (A): N 123.959 123.959 122.644 1.315 RESID 121 (A): HA 4.214 4.214 4.379 -0.165 RESID 121 (A): C 178.717 178.717 176.516 2.201 RESID 121 (A): CA 53.179 53.179 51.907 1.272 RESID 121 (A): CB 18.871 18.871 18.443 0.428 RESID 121 (A): H 8.160 8.160 8.351 -0.191 RESID 122 (A): N 123.078 123.078 122.749 0.329 RESID 122 (A): HA 4.524 4.524 4.503 0.021 RESID 122 (A): C 175.272 175.272 176.837 -1.565 RESID 122 (A): CA 51.259 51.259 51.691 -0.432 RESID 122 (A): CB 17.623 17.623 19.453 -1.830 RESID 122 (A): H 7.698 7.698 7.909 -0.211 RESID 123 (R): N 121.454 121.454 118.958 2.496 RESID 123 (R): HA 4.093 4.093 4.614 -0.521 RESID 123 (R): C 176.271 176.271 176.045 0.226 RESID 123 (R): CA 55.596 55.596 55.572 0.024 RESID 123 (R): CB 32.696 32.696 31.575 1.121 RESID 123 (R): H 7.992 7.992 7.709 0.283 RESID 124 (T): N 115.617 115.617 111.757 3.860 RESID 124 (T): HA 4.564 4.564 4.521 0.043 RESID 124 (T): C 174.119 174.119 175.125 -1.006 RESID 124 (T): CA 61.746 61.746 62.172 -0.426 RESID 124 (T): CB 69.094 69.094 70.465 -1.371 RESID 124 (T): H 9.145 9.145 8.812 0.333 RESID 125 (V): N 125.688 125.688 123.258 2.430 RESID 125 (V): HA 4.015 4.015 4.145 -0.130 RESID 125 (V): C 175.658 175.658 174.660 0.998 RESID 125 (V): CA 61.373 61.373 61.743 -0.370 RESID 125 (V): CB 33.147 33.147 33.530 -0.383 RESID 125 (V): H 7.618 7.618 8.059 -0.441 RESID 126 (E): N 128.319 128.319 124.245 4.074 RESID 126 (E): HA 4.228 4.228 4.518 -0.290 RESID 126 (E): C 177.986 177.986 177.032 0.954 RESID 126 (E): CA 56.323 56.323 55.117 1.206 RESID 126 (E): CB 30.158 30.158 31.280 -1.122 RESID 126 (E): H 8.727 8.727 8.378 0.349 RESID 127 (S): N 122.970 122.970 116.962 6.008 RESID 127 (S): HA 4.074 4.074 4.201 -0.127 RESID 127 (S): C 176.633 176.633 175.833 0.800 RESID 127 (S): CA 62.598 62.598 61.044 1.554 RESID 127 (S): CB 62.511 62.511 63.260 -0.749 RESID 127 (S): H 9.421 9.421 8.879 0.542 RESID 128 (R): N 119.141 119.141 121.269 -2.128 RESID 128 (R): HA 4.028 4.028 4.067 -0.039 RESID 128 (R): C 177.739 177.739 178.521 -0.782 RESID 128 (R): CA 58.785 58.785 58.737 0.048 RESID 128 (R): CB 29.752 29.752 28.941 0.811 RESID 128 (R): H 8.675 8.675 8.437 0.238 RESID 129 (Q): N 118.050 118.050 118.664 -0.614 RESID 129 (Q): HA 4.091 4.091 4.034 0.057 RESID 129 (Q): C 179.009 179.009 177.621 1.388 RESID 129 (Q): CA 58.389 58.389 58.448 -0.059 RESID 129 (Q): CB 28.916 28.916 27.643 1.273 RESID 129 (Q): H 6.796 6.796 8.017 -1.221 RESID 130 (A): N 124.769 124.769 121.519 3.250 RESID 130 (A): HA 3.933 3.933 3.182 0.751 RESID 130 (A): C 178.155 178.155 179.278 -1.123 RESID 130 (A): CA 54.760 54.760 54.309 0.451 RESID 130 (A): CB 18.546 18.546 17.288 1.258 RESID 130 (A): H 7.017 7.017 7.195 -0.178 RESID 131 (Q): N 119.215 119.215 116.529 2.686 RESID 131 (Q): HA 3.720 3.720 3.710 0.010 RESID 131 (Q): C 179.387 179.387 177.665 1.722 RESID 131 (Q): CA 58.815 58.815 59.593 -0.778 RESID 131 (Q): CB 28.503 28.503 28.515 -0.012 RESID 131 (Q): H 8.602 8.602 7.667 0.935 RESID 132 (D): N 121.298 121.298 121.158 0.140 RESID 132 (D): HA 4.371 4.371 4.364 0.007 RESID 132 (D): C 178.855 178.855 178.537 0.318 RESID 132 (D): CA 57.425 57.425 57.129 0.296 RESID 132 (D): CB 40.860 40.860 40.532 0.328 RESID 132 (D): H 8.203 8.203 7.352 0.851 RESID 133 (L): N 124.786 124.786 120.690 4.096 RESID 133 (L): HA 3.888 3.888 4.012 -0.124 RESID 133 (L): C 178.953 178.953 178.423 0.530 RESID 133 (L): CA 57.827 57.827 58.003 -0.176 RESID 133 (L): CB 41.837 41.837 41.193 0.644 RESID 133 (L): H 7.485 7.485 7.523 -0.038 RESID 134 (A): N 123.038 123.038 121.378 1.660 RESID 134 (A): HA 3.783 3.783 3.795 -0.012 RESID 134 (A): C 179.902 179.902 179.186 0.716 RESID 134 (A): CA 55.832 55.832 55.042 0.790 RESID 134 (A): CB 18.120 18.120 18.367 -0.247 RESID 134 (A): H 8.426 8.426 7.515 0.911 RESID 135 (R): N 119.537 119.537 118.842 0.695 RESID 135 (R): HA 4.194 4.194 4.002 0.192 RESID 135 (R): C 180.037 180.037 178.481 1.556 RESID 135 (R): CA 59.331 59.331 59.324 0.007 RESID 135 (R): CB 29.864 29.864 30.167 -0.303 RESID 135 (R): H 8.459 8.459 8.629 -0.170 RESID 136 (S): N 118.958 118.958 113.379 5.579 RESID 136 (S): HA 4.277 4.277 4.304 -0.027 RESID 136 (S): C 176.127 176.127 175.660 0.467 RESID 136 (S): CA 61.509 61.509 60.642 0.867 RESID 136 (S): CB 62.529 62.529 63.173 -0.644 RESID 136 (S): H 7.944 7.944 7.819 0.124 RESID 137 (Y): N 121.309 121.309 118.279 3.030 RESID 137 (Y): HA 4.907 4.907 4.435 0.472 RESID 137 (Y): C 176.279 176.279 177.150 -0.871 RESID 137 (Y): CA 54.737 54.737 58.144 -3.407 RESID 137 (Y): CB 38.830 38.830 38.508 0.322 RESID 137 (Y): H 7.623 7.623 7.921 -0.298 RESID 138 (G): N 112.193 112.193 106.920 5.273 RESID 138 (G): C 175.077 175.077 174.472 0.605 RESID 138 (G): CA 46.439 46.439 45.505 0.934 RESID 138 (G): H 8.328 8.328 7.742 0.586 RESID 139 (I): N 114.227 114.227 116.234 -2.007 RESID 139 (I): HA 5.241 5.241 4.804 0.437 RESID 139 (I): CA 58.420 58.420 57.821 0.599 RESID 139 (I): CB 38.543 38.543 39.123 -0.580 RESID 139 (I): H 8.059 8.059 7.546 0.513 RESID 140 (P): HA 4.627 4.627 4.531 0.096 RESID 140 (P): C 174.570 174.570 175.250 -0.680 RESID 140 (P): CA 62.362 62.362 62.276 0.086 RESID 140 (P): CB 33.057 33.057 32.517 0.540 RESID 141 (Y): N 121.135 121.135 122.558 -1.423 RESID 141 (Y): HA 5.997 5.997 5.455 0.542 RESID 141 (Y): C 174.492 174.492 174.463 0.029 RESID 141 (Y): CA 54.912 54.912 56.120 -1.208 RESID 141 (Y): CB 40.972 40.972 39.896 1.076 RESID 141 (Y): H 8.252 8.252 8.406 -0.154 RESID 142 (I): N 131.362 131.362 128.152 3.210 RESID 142 (I): HA 3.948 3.948 4.183 -0.235 RESID 142 (I): C 172.977 172.977 174.355 -1.378 RESID 142 (I): CA 59.383 59.383 59.367 0.015 RESID 142 (I): CB 42.260 42.260 41.372 0.888 RESID 142 (I): H 8.495 8.495 8.463 0.032 RESID 143 (E): N 125.874 125.874 121.991 3.883 RESID 143 (E): HA 4.788 4.788 4.666 0.122 RESID 143 (E): C 176.128 176.128 175.250 0.878 RESID 143 (E): CA 55.647 55.647 55.252 0.395 RESID 143 (E): CB 29.727 29.727 31.785 -2.058 RESID 143 (E): H 7.827 7.827 8.396 -0.569 RESID 144 (T): N 113.629 113.629 114.313 -0.684 RESID 144 (T): HA 5.081 5.081 5.390 -0.309 RESID 144 (T): C 176.136 176.136 173.196 2.940 RESID 144 (T): CA 59.464 59.464 59.471 -0.007 RESID 144 (T): CB 73.639 73.639 71.734 1.905 RESID 144 (T): H 8.800 8.800 8.830 -0.030 RESID 145 (S): N 113.706 113.706 114.431 -0.725 RESID 145 (S): HA 4.883 4.883 4.878 0.005 RESID 145 (S): C 175.707 175.707 174.200 1.507 RESID 145 (S): CA 57.438 57.438 57.233 0.205 RESID 145 (S): CB 64.470 64.470 65.365 -0.895 RESID 145 (S): H 8.807 8.807 8.117 0.690 RESID 146 (A): N 133.500 133.500 128.546 4.954 RESID 146 (A): HA 3.890 3.890 4.065 -0.175 RESID 146 (A): C 175.632 175.632 177.385 -1.753 RESID 146 (A): CA 54.416 54.416 54.583 -0.167 RESID 146 (A): CB 18.605 18.605 19.002 -0.397 RESID 146 (A): H 9.134 9.134 8.797 0.337 RESID 147 (K): N 117.223 117.223 117.998 -0.775 RESID 147 (K): HA 2.616 2.616 2.928 -0.312 RESID 147 (K): C 177.045 177.045 177.548 -0.503 RESID 147 (K): CA 58.119 58.119 58.163 -0.043 RESID 147 (K): CB 33.956 33.956 31.826 2.130 RESID 147 (K): H 7.042 7.042 8.194 -1.152 RESID 148 (T): N 107.404 107.404 108.815 -1.411 RESID 148 (T): HA 4.157 4.157 4.101 0.056 RESID 148 (T): C 175.979 175.979 174.594 1.385 RESID 148 (T): CA 61.489 61.489 62.540 -1.051 RESID 148 (T): CB 69.911 69.911 69.228 0.683 RESID 148 (T): H 7.721 7.721 7.840 -0.119 RESID 149 (R): N 119.268 119.268 120.671 -1.403 RESID 149 (R): HA 3.476 3.476 3.913 -0.437 RESID 149 (R): C 175.481 175.481 173.942 1.539 RESID 149 (R): CA 59.653 59.653 56.831 2.822 RESID 149 (R): CB 30.445 30.445 28.360 2.085 RESID 149 (R): H 7.814 7.814 7.884 -0.070 RESID 150 (Q): N 125.391 125.391 122.550 2.841 RESID 150 (Q): HA 4.065 4.065 4.496 -0.431 RESID 150 (Q): C 177.007 177.007 175.822 1.185 RESID 150 (Q): CA 57.433 57.433 54.995 2.438 RESID 150 (Q): CB 28.472 28.472 31.034 -2.562 RESID 150 (Q): H 7.833 7.833 7.769 0.064 RESID 151 (G): N 116.380 116.380 114.513 1.867 RESID 151 (G): C 173.581 173.581 174.892 -1.311 RESID 151 (G): CA 46.945 46.945 46.331 0.614 RESID 151 (G): H 8.936 8.936 9.063 -0.127 RESID 152 (V): N 121.822 121.822 119.447 2.375 RESID 152 (V): HA 3.221 3.221 3.599 -0.378 RESID 152 (V): C 177.006 177.006 177.812 -0.806 RESID 152 (V): CA 68.314 68.314 66.170 2.144 RESID 152 (V): CB 31.473 31.473 31.617 -0.144 RESID 152 (V): H 7.099 7.099 8.119 -1.020 RESID 153 (E): N 118.087 118.087 118.555 -0.468 RESID 153 (E): HA 3.305 3.305 3.929 -0.624 RESID 153 (E): C 177.163 177.163 178.434 -1.271 RESID 153 (E): CA 60.407 60.407 59.387 1.020 RESID 153 (E): CB 28.787 28.787 28.836 -0.049 RESID 153 (E): H 8.271 8.271 8.776 -0.505 RESID 154 (D): N 117.624 117.624 120.183 -2.559 RESID 154 (D): HA 4.205 4.205 4.583 -0.378 RESID 154 (D): C 179.366 179.366 177.991 1.375 RESID 154 (D): CA 57.288 57.288 57.456 -0.168 RESID 154 (D): CB 40.040 40.040 40.424 -0.384 RESID 154 (D): H 8.145 8.145 8.348 -0.203 RESID 155 (A): N 125.270 125.270 121.407 3.863 RESID 155 (A): HA 3.749 3.749 4.077 -0.328 RESID 155 (A): C 177.684 177.684 179.410 -1.726 RESID 155 (A): CA 56.295 56.295 54.601 1.694 RESID 155 (A): CB 17.397 17.397 18.438 -1.041 RESID 155 (A): H 8.603 8.603 7.403 1.200 RESID 156 (F): N 113.772 113.772 118.209 -4.437 RESID 156 (F): HA 3.912 3.912 4.090 -0.178 RESID 156 (F): C 177.975 177.975 178.315 -0.340 RESID 156 (F): CA 62.851 62.851 62.069 0.783 RESID 156 (F): CB 39.472 39.472 38.709 0.763 RESID 156 (F): H 7.236 7.236 7.421 -0.185 RESID 157 (Y): N 120.499 120.499 117.953 2.546 RESID 157 (Y): HA 4.355 4.355 4.184 0.171 RESID 157 (Y): C 179.097 179.097 178.258 0.839 RESID 157 (Y): CA 58.309 58.309 60.534 -2.225 RESID 157 (Y): CB 35.012 35.012 37.126 -2.114 RESID 157 (Y): H 9.573 9.573 8.765 0.808 RESID 158 (T): N 118.206 118.206 116.065 2.141 RESID 158 (T): HA 3.903 3.903 3.940 -0.037 RESID 158 (T): C 175.656 175.656 176.404 -0.748 RESID 158 (T): CA 67.484 67.484 66.723 0.761 RESID 158 (T): CB 67.819 67.819 68.638 -0.819 RESID 158 (T): H 8.538 8.538 7.663 0.875 RESID 159 (L): N 122.864 122.864 122.474 0.390 RESID 159 (L): HA 3.871 3.871 4.103 -0.232 RESID 159 (L): C 177.513 177.513 177.814 -0.301 RESID 159 (L): CA 57.991 57.991 58.195 -0.204 RESID 159 (L): CB 40.181 40.181 41.354 -1.173 RESID 159 (L): H 7.232 7.232 7.724 -0.492 RESID 160 (V): N 120.322 120.322 118.475 1.847 RESID 160 (V): HA 3.045 3.045 3.341 -0.296 RESID 160 (V): C 177.474 177.474 178.303 -0.829 RESID 160 (V): CA 67.389 67.389 66.856 0.533 RESID 160 (V): CB 30.944 30.944 31.180 -0.236 RESID 160 (V): H 7.517 7.517 7.275 0.242 RESID 161 (R): N 120.151 120.151 119.060 1.091 RESID 161 (R): HA 3.772 3.772 4.019 -0.247 RESID 161 (R): C 179.030 179.030 178.900 0.130 RESID 161 (R): CA 60.935 60.935 59.977 0.958 RESID 161 (R): CB 29.586 29.586 30.075 -0.488 RESID 161 (R): H 8.044 8.044 7.482 0.562 RESID 162 (E): N 119.201 119.201 120.629 -1.428 RESID 162 (E): HA 4.050 4.050 4.179 -0.129 RESID 162 (E): C 179.805 179.805 179.149 0.656 RESID 162 (E): CA 58.867 58.867 59.350 -0.483 RESID 162 (E): CB 30.330 30.330 29.331 0.999 RESID 162 (E): H 8.171 8.171 7.719 0.452 RESID 163 (I): N 123.244 123.244 119.295 3.949 RESID 163 (I): HA 3.583 3.583 3.793 -0.210 RESID 163 (I): C 178.906 178.906 177.685 1.221 RESID 163 (I): CA 66.023 66.023 65.228 0.795 RESID 163 (I): CB 38.204 38.204 37.887 0.317 RESID 163 (I): H 8.174 8.174 8.246 -0.072 RESID 164 (R): N 119.842 119.842 117.428 2.414 RESID 164 (R): HA 4.140 4.140 4.114 0.026 RESID 164 (R): C 177.532 177.532 178.589 -1.057 RESID 164 (R): CA 58.944 58.944 58.627 0.317 RESID 164 (R): CB 31.206 31.206 30.624 0.582 RESID 164 (R): H 8.405 8.405 7.877 0.528 RESID 165 (Q): N 116.762 116.762 115.496 1.266 RESID 165 (Q): HA 4.343 4.343 4.227 0.116 RESID 165 (Q): C 175.218 175.218 176.885 -1.667 RESID 165 (Q): CA 56.100 56.100 57.385 -1.285 RESID 165 (Q): CB 29.236 29.236 29.490 -0.254 RESID 165 (Q): H 7.646 7.646 7.775 -0.129 N HA C CA CB H RESID 3 (E): 2.634 0.852 0.037 -2.047 1.196 -0.199 RESID 4 (Y): -2.116 0.440 -0.933 -0.196 0.247 0.609 RESID 5 (K): 0.588 0.560 0.137 -0.042 -0.596 0.335 RESID 6 (L): 1.450 0.636 -0.090 -1.754 0.667 0.707 RESID 7 (V): -1.526 0.635 -1.096 ----- 2.611 0.205 RESID 8 (V): 0.968 0.504 -0.101 -0.046 0.715 0.854 RESID 9 (V): 4.803 0.049 -0.760 -1.215 1.112 0.592 RESID 10 (G): -0.690 ----- -0.261 -1.368 ----- -0.524 RESID 11 (A): -2.910 -0.023 -0.671 -0.216 1.629 0.229 RESID 12 (G): -5.997 ----- 1.472 0.353 ----- 0.710 RESID 13 (G): 3.979 ----- -0.690 0.709 ----- 0.449 RESID 14 (V): -1.347 0.447 -0.998 0.559 1.177 -0.870 RESID 15 (G): 5.022 ----- -1.731 -0.332 ----- 0.175 RESID 16 (K): 4.079 -0.568 1.246 1.391 -3.020 0.744 RESID 17 (S): 6.807 -0.389 -0.590 -0.049 -1.435 1.000 RESID 18 (A): 1.547 -0.328 2.594 0.416 -0.172 1.056 RESID 19 (L): 2.082 -0.110 -2.016 0.461 1.214 1.027 RESID 20 (T): 2.571 -0.511 -1.136 0.860 -0.695 -0.033 RESID 21 (I): 0.049 -0.290 -2.297 -0.949 -1.037 1.271 RESID 22 (Q): 2.280 0.298 0.415 0.088 1.393 -0.507 RESID 23 (L): 2.969 -0.249 1.157 1.334 -1.193 0.253 RESID 24 (I): -2.240 -0.242 -0.106 -0.260 -0.064 0.933 RESID 25 (Q): -0.792 0.498 -0.036 -1.962 1.019 0.954 RESID 26 (N): 3.317 0.236 -0.530 0.274 0.662 -0.470 RESID 27 (H): -0.460 0.104 -2.043 0.440 3.054 -1.244 RESID 28 (F): 3.706 1.112 1.542 -5.065 2.715 0.676 RESID 29 (V): 8.737 0.673 0.671 -0.933 -0.423 0.088 RESID 30 (D): -2.335 -0.370 0.660 -0.388 -0.936 -1.068 RESID 31 (E): 0.522 -0.427 -0.816 0.069 0.442 -0.495 RESID 32 (Y): 4.499 -0.466 -0.218 0.884 -0.968 0.187 RESID 33 (D): 4.794 0.184 ----- -1.884 0.222 -0.271 RESID 34 (P): ----- 0.183 0.651 0.532 -0.155 ----- RESID 35 (S): 1.887 0.120 0.568 -0.780 1.155 0.301 RESID 36 (I): 0.380 -0.249 1.572 2.486 -1.488 0.126 RESID 37 (E): 4.437 -0.002 3.539 -0.137 1.393 -0.203 RESID 38 (D): 2.499 -0.048 -0.719 0.822 1.831 -0.154 RESID 39 (S): 0.326 0.993 -0.295 -2.614 0.576 0.312 RESID 40 (Y): 2.763 -0.090 -1.090 0.694 0.621 0.929 RESID 41 (R): 3.471 0.659 1.032 -0.980 0.260 -0.335 RESID 42 (K): 1.187 -0.120 -0.888 0.623 1.643 0.170 RESID 43 (Q): 4.943 0.596 0.168 0.231 -0.023 0.245 RESID 44 (V): 1.050 0.094 -0.295 -0.195 0.278 0.821 RESID 45 (V): 1.604 0.153 0.346 -0.066 0.971 -0.147 RESID 46 (I): -0.188 -0.272 0.275 0.196 -0.286 0.264 RESID 47 (D): 4.818 -0.068 -0.245 0.379 -1.017 0.513 RESID 48 (G): -0.801 ----- -0.395 -0.162 ----- -0.299 RESID 49 (E): 3.573 0.071 0.058 -0.230 -0.283 -0.004 RESID 50 (T): 3.749 0.304 -0.650 -1.006 -0.683 0.363 RESID 51 (C): 1.493 0.325 -1.844 -1.811 -0.199 1.044 RESID 52 (L): 0.649 0.039 -0.646 -0.730 0.607 -0.240 RESID 53 (L): -0.232 0.182 -1.067 -0.299 -0.402 -0.190 RESID 54 (D): -0.011 0.171 -0.382 0.439 1.371 0.290 RESID 55 (I): 0.202 0.584 0.113 0.917 3.293 1.166 RESID 56 (L): 1.931 0.079 -0.407 -0.519 -2.292 1.132 RESID 57 (D): 2.183 -0.135 0.704 0.259 -0.434 0.102 RESID 58 (T): -1.603 0.061 -0.998 0.771 0.696 -0.603 RESID 59 (A): 2.209 0.369 0.821 -0.576 1.068 -0.267 RESID 60 (G): 5.801 ----- 0.587 1.325 ----- 0.588 RESID 61 (Q): 2.589 0.449 0.466 -0.537 1.976 0.153 RESID 62 (E): 6.088 0.015 0.188 -0.492 -0.345 -0.013 RESID 63 (E): 6.464 -0.112 1.607 0.715 0.789 0.525 RESID 64 (Y): 1.174 -0.237 0.714 0.217 -1.042 0.294 RESID 65 (S): 1.116 -0.270 -1.314 0.455 0.143 -0.650 RESID 66 (A): 3.045 0.070 -0.105 -0.389 -0.232 0.329 RESID 67 (M): 2.220 0.180 -0.439 -0.356 -0.253 -0.081 RESID 68 (R): 0.906 -0.287 -0.511 -0.873 0.427 -0.468 RESID 69 (D): 2.197 -0.209 0.135 0.145 -0.550 0.205 RESID 70 (Q): -0.206 -0.013 0.522 0.835 0.219 0.564 RESID 71 (Y): 1.470 0.033 0.881 -0.938 -0.796 0.706 RESID 72 (M): 2.875 -0.055 -2.032 -0.637 0.195 0.815 RESID 73 (R): 2.062 -0.314 0.266 0.899 -0.074 0.334 RESID 74 (T): 3.123 -0.258 0.804 1.721 -0.423 0.263 RESID 75 (G): 0.303 ----- -1.183 2.733 ----- 0.294 RESID 76 (E): 0.966 0.214 0.396 -1.291 1.175 0.683 RESID 77 (G): -2.985 ----- -0.867 0.475 ----- -0.022 RESID 78 (F): 5.957 0.035 -0.299 0.154 -1.047 -0.139 RESID 79 (L): 3.479 -0.326 -0.636 -0.024 -1.875 0.315 RESID 80 (C): -1.083 -0.423 -1.740 0.931 0.907 -0.243 RESID 81 (V): 5.054 -0.333 0.858 1.038 -0.455 0.520 RESID 82 (F): 1.844 -0.435 -2.174 -0.053 -2.690 0.852 RESID 83 (A): -4.632 0.423 0.853 0.387 1.489 0.676 RESID 84 (I): -4.787 0.384 -1.370 -0.747 0.846 1.001 RESID 85 (N): 4.830 0.212 -0.021 -0.039 -0.271 -0.384 RESID 86 (N): 1.262 0.070 -0.129 -0.979 -1.057 -0.086 RESID 87 (T): 6.720 -0.294 0.102 0.046 -0.637 1.067 RESID 88 (K): 5.559 0.091 0.010 0.122 -0.813 0.205 RESID 89 (S): -0.433 -0.186 -0.763 0.756 0.463 -0.056 RESID 90 (F): 3.821 -0.165 0.353 -0.585 1.177 -0.572 RESID 91 (E): 5.998 0.123 1.609 0.145 0.080 0.725 RESID 92 (D): -2.103 0.172 -0.876 -1.056 0.784 1.029 RESID 93 (I): 4.518 -0.103 -0.124 -1.033 -2.343 -0.192 RESID 94 (H): -1.014 -0.183 0.127 0.547 0.234 0.394 RESID 95 (Q): -0.960 0.085 1.024 0.217 0.247 -0.224 RESID 96 (Y): 0.488 -0.077 -0.072 1.643 -0.387 -0.978 RESID 97 (R): 1.018 -0.327 -0.305 0.372 -1.228 0.665 RESID 98 (E): 0.464 -0.120 -0.031 -0.754 0.600 0.343 RESID 99 (Q): 3.183 -0.133 -0.475 0.359 -0.868 0.609 RESID 100 (I): 0.231 -0.247 -0.942 0.680 0.410 0.665 RESID 101 (K): -0.648 -0.149 0.821 0.114 0.231 -0.394 RESID 102 (R): 0.592 0.083 1.027 -0.214 0.039 0.595 RESID 103 (V): 0.087 0.105 -0.134 -0.153 0.020 0.657 RESID 104 (K): -0.415 0.102 -0.315 -1.983 -1.709 0.022 RESID 105 (D): 5.231 -0.101 -0.666 -0.960 0.965 0.248 RESID 106 (S): -2.363 -0.127 -0.361 0.535 0.573 0.051 RESID 107 (D): -0.812 0.229 -0.041 -2.087 0.664 -0.316 RESID 108 (D): 3.817 0.072 -0.871 0.302 0.663 0.707 RESID 109 (V): 6.573 0.033 ----- 1.356 1.718 -0.055 RESID 110 (P): ----- -0.190 0.335 0.417 1.437 ----- RESID 111 (M): 4.674 0.315 -0.272 0.527 0.998 0.447 RESID 112 (V): 3.040 -0.215 -0.275 0.280 0.298 -0.353 RESID 113 (L): 3.230 -0.270 -1.646 0.893 0.252 0.497 RESID 114 (V): 2.565 0.157 -1.802 -0.014 1.254 0.835 RESID 115 (G): 4.111 ----- -1.713 1.511 ----- -0.500 RESID 116 (N): -1.700 0.770 -0.002 -1.487 0.619 1.075 RESID 117 (K): -3.377 0.378 2.094 0.070 -0.161 -1.451 RESID 118 (C): -2.923 -0.202 -0.817 2.546 -0.864 0.183 RESID 119 (D): -2.199 -0.105 -0.832 -0.337 0.509 0.471 RESID 120 (L): 2.853 -0.122 -0.192 -0.550 0.053 0.007 RESID 121 (A): 1.315 -0.165 2.201 1.272 0.428 -0.191 RESID 122 (A): 0.329 0.021 -1.565 -0.432 -1.830 -0.211 RESID 123 (R): 2.496 -0.521 0.226 0.024 1.121 0.283 RESID 124 (T): 3.860 0.043 -1.006 -0.426 -1.371 0.333 RESID 125 (V): 2.430 -0.130 0.998 -0.370 -0.383 -0.441 RESID 126 (E): 4.074 -0.290 0.954 1.206 -1.122 0.349 RESID 127 (S): 6.008 -0.127 0.800 1.554 -0.749 0.542 RESID 128 (R): -2.128 -0.039 -0.782 0.048 0.811 0.238 RESID 129 (Q): -0.614 0.057 1.388 -0.059 1.273 -1.221 RESID 130 (A): 3.250 0.751 -1.123 0.451 1.258 -0.178 RESID 131 (Q): 2.686 0.010 1.722 -0.778 -0.012 0.935 RESID 132 (D): 0.140 0.007 0.318 0.296 0.328 0.851 RESID 133 (L): 4.096 -0.124 0.530 -0.176 0.644 -0.038 RESID 134 (A): 1.660 -0.012 0.716 0.790 -0.247 0.911 RESID 135 (R): 0.695 0.192 1.556 0.007 -0.303 -0.170 RESID 136 (S): 5.579 -0.027 0.467 0.867 -0.644 0.124 RESID 137 (Y): 3.030 0.472 -0.871 -3.407 0.322 -0.298 RESID 138 (G): 5.273 ----- 0.605 0.934 ----- 0.586 RESID 139 (I): -2.007 0.437 ----- 0.599 -0.580 0.513 RESID 140 (P): ----- 0.096 -0.680 0.086 0.540 ----- RESID 141 (Y): -1.423 0.542 0.029 -1.208 1.076 -0.154 RESID 142 (I): 3.210 -0.235 -1.378 0.015 0.888 0.032 RESID 143 (E): 3.883 0.122 0.878 0.395 -2.058 -0.569 RESID 144 (T): -0.684 -0.309 2.940 -0.007 1.905 -0.030 RESID 145 (S): -0.725 0.005 1.507 0.205 -0.895 0.690 RESID 146 (A): 4.954 -0.175 -1.753 -0.167 -0.397 0.337 RESID 147 (K): -0.775 -0.312 -0.503 -0.043 2.130 -1.152 RESID 148 (T): -1.411 0.056 1.385 -1.051 0.683 -0.119 RESID 149 (R): -1.403 -0.437 1.539 2.822 2.085 -0.070 RESID 150 (Q): 2.841 -0.431 1.185 2.438 -2.562 0.064 RESID 151 (G): 1.867 ----- -1.311 0.614 ----- -0.127 RESID 152 (V): 2.375 -0.378 -0.806 2.144 -0.144 -1.020 RESID 153 (E): -0.468 -0.624 -1.271 1.020 -0.049 -0.505 RESID 154 (D): -2.559 -0.378 1.375 -0.168 -0.384 -0.203 RESID 155 (A): 3.863 -0.328 -1.726 1.694 -1.041 1.200 RESID 156 (F): -4.437 -0.178 -0.340 0.783 0.763 -0.185 RESID 157 (Y): 2.546 0.171 0.839 -2.225 -2.114 0.808 RESID 158 (T): 2.141 -0.037 -0.748 0.761 -0.819 0.875 RESID 159 (L): 0.390 -0.232 -0.301 -0.204 -1.173 -0.492 RESID 160 (V): 1.847 -0.296 -0.829 0.533 -0.236 0.242 RESID 161 (R): 1.091 -0.247 0.130 0.958 -0.488 0.562 RESID 162 (E): -1.428 -0.129 0.656 -0.483 0.999 0.452 RESID 163 (I): 3.949 -0.210 1.221 0.795 0.317 -0.072 RESID 164 (R): 2.414 0.026 -1.057 0.317 0.582 0.528 RESID 165 (Q): 1.266 0.116 -1.667 -1.285 -0.254 -0.129 DATA CS_STAT_INFO N RMS: 3.163 ppm Count: 161 Average Difference: -1.635 +/- 2.716 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 175 Average Difference: -0.009 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 1.059 ppm Count: 161 Average Difference: 0.078 +/- 1.060 ppm DATA CS_STAT_INFO CA RMS: 1.085 ppm Count: 163 Average Difference: -0.045 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 1.121 ppm Count: 153 Average Difference: -0.116 +/- 1.118 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 161 Average Difference: -0.189 +/- 0.551 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (T): N 124.188 124.188 117.490 6.698 RESID 2 (T): HA 3.983 3.983 4.329 -0.346 RESID 2 (T): C 171.971 171.971 173.268 -1.297 RESID 2 (T): CA 63.551 63.551 62.431 1.120 RESID 2 (T): CB 69.619 69.619 70.049 -0.430 RESID 2 (T): H 8.667 8.667 8.435 0.232 RESID 3 (E): N 127.895 127.895 124.372 3.523 RESID 3 (E): HA 5.280 5.280 4.376 0.904 RESID 3 (E): C 175.089 175.089 174.975 0.114 RESID 3 (E): CA 53.636 53.636 56.027 -2.391 RESID 3 (E): CB 32.029 32.029 31.052 0.977 RESID 3 (E): H 8.316 8.316 8.421 -0.105 RESID 4 (Y): N 123.375 123.375 124.839 -1.464 RESID 4 (Y): HA 5.131 5.131 4.696 0.435 RESID 4 (Y): C 174.621 174.621 175.200 -0.579 RESID 4 (Y): CA 56.649 56.649 56.307 0.341 RESID 4 (Y): CB 41.323 41.323 41.509 -0.186 RESID 4 (Y): H 8.739 8.739 8.099 0.640 RESID 5 (K): N 125.147 125.147 122.611 2.536 RESID 5 (K): HA 5.168 5.168 4.597 0.571 RESID 5 (K): C 175.291 175.291 175.129 0.162 RESID 5 (K): CA 55.145 55.145 55.430 -0.285 RESID 5 (K): CB 32.225 32.225 33.519 -1.294 RESID 5 (K): H 9.142 9.142 8.637 0.505 RESID 6 (L): N 127.306 127.306 126.329 0.977 RESID 6 (L): HA 4.970 4.970 4.398 0.572 RESID 6 (L): C 175.298 175.298 175.840 -0.542 RESID 6 (L): CA 52.743 52.743 54.053 -1.310 RESID 6 (L): CB 43.063 43.063 41.227 1.836 RESID 6 (L): H 9.150 9.150 8.482 0.668 RESID 7 (V): N 123.170 123.170 126.897 -3.727 RESID 7 (V): HA 4.827 4.827 4.166 0.661 RESID 7 (V): C 174.230 174.230 174.717 -0.487 RESID 7 (V): CB 34.048 34.048 30.861 3.187 RESID 7 (V): H 8.113 8.113 8.719 -0.606 RESID 8 (V): N 129.854 129.854 129.461 0.393 RESID 8 (V): HA 4.669 4.669 4.259 0.410 RESID 8 (V): C 175.377 175.377 175.792 -0.415 RESID 8 (V): CA 61.935 61.935 61.094 0.841 RESID 8 (V): CB 32.496 32.496 31.425 1.071 RESID 8 (V): H 8.707 8.707 7.937 0.770 RESID 9 (V): N 121.835 121.835 122.466 -0.631 RESID 9 (V): HA 4.616 4.616 4.510 0.106 RESID 9 (V): C 172.824 172.824 175.253 -2.429 RESID 9 (V): CA 58.963 58.963 58.989 -0.026 RESID 9 (V): CB 35.405 35.405 32.743 2.662 RESID 9 (V): H 9.107 9.107 7.672 1.435 RESID 10 (G): N 109.233 109.233 105.763 3.470 RESID 10 (G): C 172.504 172.504 172.823 -0.319 RESID 10 (G): CA 43.848 43.848 44.045 -0.197 RESID 10 (G): H 7.394 7.394 8.087 -0.693 RESID 11 (A): N 123.120 123.120 120.334 2.786 RESID 11 (A): HA 4.547 4.547 4.888 -0.341 RESID 11 (A): C 177.371 177.371 177.009 0.362 RESID 11 (A): CA 52.236 52.236 51.848 0.388 RESID 11 (A): CB 19.807 19.807 20.151 -0.344 RESID 11 (A): H 9.054 9.054 8.270 0.784 RESID 12 (G): N 107.391 107.391 109.651 -2.260 RESID 12 (G): C 176.858 176.858 175.343 1.515 RESID 12 (G): CA 46.465 46.465 46.196 0.269 RESID 12 (G): H 8.694 8.694 8.184 0.510 RESID 13 (G): N 114.596 114.596 112.947 1.649 RESID 13 (G): C 174.661 174.661 173.123 1.538 RESID 13 (G): CA 46.545 46.545 44.222 2.323 RESID 13 (G): H 8.916 8.916 8.140 0.776 RESID 14 (V): N 113.376 113.376 118.269 -4.893 RESID 14 (V): HA 4.008 4.008 4.518 -0.510 RESID 14 (V): C 174.469 174.469 174.582 -0.113 RESID 14 (V): CA 62.825 62.825 59.469 3.356 RESID 14 (V): CB 31.740 31.740 34.687 -2.947 RESID 14 (V): H 7.427 7.427 7.219 0.208 RESID 15 (G): N 109.392 109.392 108.019 1.373 RESID 15 (G): C 173.254 173.254 174.838 -1.584 RESID 15 (G): CA 45.708 45.708 44.194 1.514 RESID 15 (G): H 8.388 8.388 8.714 -0.326 RESID 16 (K): N 124.844 124.844 120.528 4.316 RESID 16 (K): HA 3.537 3.537 3.956 -0.419 RESID 16 (K): C 179.106 179.106 177.287 1.819 RESID 16 (K): CA 60.990 60.990 58.670 2.320 RESID 16 (K): CB 29.967 29.967 31.711 -1.744 RESID 16 (K): H 9.097 9.097 8.192 0.905 RESID 17 (S): N 121.228 121.228 114.952 6.276 RESID 17 (S): HA 4.292 4.292 4.360 -0.068 RESID 17 (S): C 175.697 175.697 176.364 -0.667 RESID 17 (S): CA 61.346 61.346 61.543 -0.197 RESID 17 (S): CB 61.337 61.337 62.730 -1.393 RESID 17 (S): H 9.546 9.546 8.411 1.135 RESID 18 (A): N 126.557 126.557 125.046 1.511 RESID 18 (A): HA 3.946 3.946 3.892 0.054 RESID 18 (A): C 181.834 181.834 179.617 2.217 RESID 18 (A): CA 54.587 54.587 54.521 0.066 RESID 18 (A): CB 18.539 18.539 18.252 0.287 RESID 18 (A): H 9.189 9.189 7.996 1.193 RESID 19 (L): N 121.712 121.712 118.595 3.117 RESID 19 (L): HA 3.878 3.878 3.943 -0.065 RESID 19 (L): C 177.485 177.485 179.309 -1.824 RESID 19 (L): CA 58.729 58.729 58.034 0.695 RESID 19 (L): CB 43.227 43.227 41.871 1.356 RESID 19 (L): H 8.817 8.817 7.991 0.826 RESID 20 (T): N 118.148 118.148 115.074 3.074 RESID 20 (T): HA 3.401 3.401 3.961 -0.560 RESID 20 (T): C 175.714 175.714 176.519 -0.805 RESID 20 (T): CA 68.122 68.122 66.581 1.541 RESID 20 (T): CB 68.196 68.196 68.828 -0.632 RESID 20 (T): H 7.517 7.517 7.556 -0.039 RESID 21 (I): N 121.987 121.987 120.265 1.722 RESID 21 (I): HA 3.302 3.302 3.333 -0.031 RESID 21 (I): C 175.380 175.380 177.942 -2.562 RESID 21 (I): CA 64.278 64.278 62.867 1.411 RESID 21 (I): CB 36.758 36.758 35.550 1.208 RESID 21 (I): H 8.950 8.950 7.786 1.164 RESID 22 (Q): N 121.898 121.898 118.398 3.500 RESID 22 (Q): HA 4.334 4.334 4.009 0.325 RESID 22 (Q): C 179.058 179.058 178.698 0.360 RESID 22 (Q): CA 58.796 58.796 58.720 0.076 RESID 22 (Q): CB 29.752 29.752 28.206 1.546 RESID 22 (Q): H 8.094 8.094 8.150 -0.056 RESID 23 (L): N 121.426 121.426 119.091 2.335 RESID 23 (L): HA 3.765 3.765 4.074 -0.309 RESID 23 (L): C 178.155 178.155 177.356 0.799 RESID 23 (L): CA 58.304 58.304 56.448 1.856 RESID 23 (L): CB 40.637 40.637 41.466 -0.829 RESID 23 (L): H 7.746 7.746 7.467 0.279 RESID 24 (I): N 115.325 115.325 118.816 -3.491 RESID 24 (I): HA 3.697 3.697 3.850 -0.153 RESID 24 (I): C 177.421 177.421 177.292 0.129 RESID 24 (I): CA 62.050 62.050 62.666 -0.616 RESID 24 (I): CB 37.183 37.183 37.794 -0.611 RESID 24 (I): H 8.115 8.115 7.309 0.806 RESID 25 (Q): N 117.213 117.213 116.678 0.535 RESID 25 (Q): HA 4.539 4.539 4.303 0.236 RESID 25 (Q): C 176.149 176.149 175.009 1.140 RESID 25 (Q): CA 55.234 55.234 55.317 -0.083 RESID 25 (Q): CB 30.184 30.184 29.896 0.287 RESID 25 (Q): H 8.887 8.887 7.912 0.975 RESID 26 (N): N 117.820 117.820 116.194 1.626 RESID 26 (N): HA 4.807 4.807 4.281 0.526 RESID 26 (N): C 174.051 174.051 173.619 0.432 RESID 26 (N): CA 54.310 54.310 53.708 0.602 RESID 26 (N): CB 37.184 37.184 36.670 0.514 RESID 26 (N): H 7.982 7.982 7.822 0.160 RESID 27 (H): N 112.968 112.968 115.131 -2.163 RESID 27 (H): HA 4.889 4.889 4.616 0.273 RESID 27 (H): C 172.514 172.514 172.995 -0.481 RESID 27 (H): CA 54.314 54.314 54.598 -0.284 RESID 27 (H): CB 32.616 32.616 30.762 1.855 RESID 27 (H): H 6.804 6.804 7.184 -0.380 RESID 28 (F): N 123.605 123.605 123.336 0.269 RESID 28 (F): HA 4.914 4.914 4.480 0.434 RESID 28 (F): C 174.641 174.641 175.541 -0.900 RESID 28 (F): CA 55.754 55.754 57.920 -2.166 RESID 28 (F): CB 40.573 40.573 39.596 0.977 RESID 28 (F): H 8.462 8.462 8.450 0.012 RESID 29 (V): N 126.695 126.695 126.963 -0.268 RESID 29 (V): HA 3.911 3.911 4.024 -0.113 RESID 29 (V): C 173.764 173.764 175.596 -1.832 RESID 29 (V): CA 61.275 61.275 64.034 -2.760 RESID 29 (V): CB 33.154 33.154 32.822 0.332 RESID 29 (V): H 7.537 7.537 7.991 -0.454 RESID 30 (D): N 123.271 123.271 123.710 -0.439 RESID 30 (D): HA 4.185 4.185 4.815 -0.630 RESID 30 (D): C 176.129 176.129 175.261 0.868 RESID 30 (D): CA 54.662 54.662 55.049 -0.387 RESID 30 (D): CB 41.323 41.323 41.342 -0.019 RESID 30 (D): H 7.618 7.618 8.936 -1.318 RESID 31 (E): N 119.730 119.730 121.503 -1.773 RESID 31 (E): HA 4.262 4.262 4.519 -0.257 RESID 31 (E): C 174.901 174.901 176.017 -1.116 RESID 31 (E): CA 56.137 56.137 55.503 0.634 RESID 31 (E): CB 30.459 30.459 27.925 2.534 RESID 31 (E): H 7.857 7.857 8.611 -0.754 RESID 32 (Y): N 123.296 123.296 118.915 4.381 RESID 32 (Y): HA 4.486 4.486 4.862 -0.376 RESID 32 (Y): C 174.370 174.370 174.834 -0.464 RESID 32 (Y): CA 57.511 57.511 56.443 1.068 RESID 32 (Y): CB 39.199 39.199 39.563 -0.364 RESID 32 (Y): H 8.244 8.244 7.469 0.775 RESID 33 (D): N 127.452 127.452 120.849 6.603 RESID 33 (D): HA 4.891 4.891 5.017 -0.126 RESID 33 (D): CA 51.207 51.207 51.172 0.035 RESID 33 (D): CB 41.837 41.837 42.423 -0.586 RESID 33 (D): H 8.158 8.158 8.485 -0.327 RESID 34 (P): HA 4.405 4.405 4.537 -0.132 RESID 34 (P): C 176.938 176.938 176.594 0.344 RESID 34 (P): CA 63.068 63.068 63.243 -0.175 RESID 34 (P): CB 32.089 32.089 32.060 0.029 RESID 35 (S): N 117.575 117.575 117.556 0.019 RESID 35 (S): HA 4.433 4.433 4.196 0.237 RESID 35 (S): C 174.777 174.777 173.180 1.597 RESID 35 (S): CA 58.346 58.346 59.157 -0.811 RESID 35 (S): CB 63.704 63.704 63.196 0.508 RESID 35 (S): H 8.495 8.495 8.659 -0.164 RESID 36 (I): N 123.018 123.018 121.419 1.599 RESID 36 (I): HA 4.219 4.219 4.529 -0.310 RESID 36 (I): C 175.966 175.966 173.854 2.112 RESID 36 (I): CA 61.665 61.665 59.609 2.056 RESID 36 (I): CB 38.745 38.745 40.794 -2.049 RESID 36 (I): H 7.919 7.919 7.634 0.285 RESID 37 (E): N 124.699 124.699 118.616 6.083 RESID 37 (E): HA 4.381 4.381 4.465 -0.084 RESID 37 (E): C 179.069 179.069 175.794 3.275 RESID 37 (E): CA 56.223 56.223 56.003 0.220 RESID 37 (E): CB 30.616 30.616 30.706 -0.090 RESID 37 (E): H 8.201 8.201 8.479 -0.278 RESID 38 (D): N 121.902 121.902 120.882 1.020 RESID 38 (D): HA 4.622 4.622 4.507 0.115 RESID 38 (D): C 174.634 174.634 175.528 -0.894 RESID 38 (D): CA 54.095 54.095 53.805 0.290 RESID 38 (D): CB 41.837 41.837 39.058 2.779 RESID 38 (D): H 8.094 8.094 8.211 -0.117 RESID 39 (S): N 114.779 114.779 115.212 -0.433 RESID 39 (S): HA 4.923 4.923 3.698 1.225 RESID 39 (S): C 173.339 173.339 173.003 0.336 RESID 39 (S): CA 57.023 57.023 59.289 -2.266 RESID 39 (S): CB 64.751 64.751 63.902 0.849 RESID 39 (S): H 7.792 7.792 7.801 -0.009 RESID 40 (Y): N 124.235 124.235 116.794 7.441 RESID 40 (Y): HA 4.662 4.662 4.769 -0.107 RESID 40 (Y): C 173.910 173.910 173.771 0.139 RESID 40 (Y): CA 56.944 56.944 56.976 -0.032 RESID 40 (Y): CB 41.323 41.323 41.791 -0.468 RESID 40 (Y): H 8.976 8.976 8.160 0.816 RESID 41 (R): N 121.906 121.906 117.801 4.105 RESID 41 (R): HA 5.802 5.802 5.208 0.594 RESID 41 (R): C 176.150 176.150 174.506 1.644 RESID 41 (R): CA 54.129 54.129 54.453 -0.324 RESID 41 (R): CB 34.105 34.105 34.251 -0.145 RESID 41 (R): H 8.238 8.238 8.442 -0.204 RESID 42 (K): N 123.924 123.924 119.058 4.866 RESID 42 (K): HA 4.508 4.508 4.418 0.090 RESID 42 (K): C 173.710 173.710 174.065 -0.355 RESID 42 (K): CA 55.651 55.651 55.735 -0.084 RESID 42 (K): CB 38.139 38.139 36.761 1.378 RESID 42 (K): H 8.705 8.705 8.223 0.482 RESID 43 (Q): N 130.301 130.301 125.545 4.756 RESID 43 (Q): HA 5.230 5.230 4.534 0.696 RESID 43 (Q): C 175.254 175.254 175.006 0.248 RESID 43 (Q): CA 55.496 55.496 55.317 0.179 RESID 43 (Q): CB 29.892 29.892 29.634 0.258 RESID 43 (Q): H 8.897 8.897 8.547 0.350 RESID 44 (V): N 122.354 122.354 121.309 1.045 RESID 44 (V): HA 4.772 4.772 4.685 0.087 RESID 44 (V): C 173.116 173.116 173.346 -0.230 RESID 44 (V): CA 59.238 59.238 59.141 0.097 RESID 44 (V): CB 35.888 35.888 35.810 0.078 RESID 44 (V): H 9.104 9.104 8.862 0.242 RESID 45 (V): N 122.385 122.385 120.415 1.970 RESID 45 (V): HA 4.462 4.462 4.432 0.030 RESID 45 (V): C 175.450 175.450 175.654 -0.204 RESID 45 (V): CA 61.832 61.832 60.964 0.869 RESID 45 (V): CB 32.228 32.228 31.989 0.239 RESID 45 (V): H 8.100 8.100 8.403 -0.303 RESID 46 (I): N 126.953 126.953 129.206 -2.253 RESID 46 (I): HA 3.995 3.995 3.862 0.133 RESID 46 (I): C 176.424 176.424 176.283 0.141 RESID 46 (I): CA 60.343 60.343 60.801 -0.458 RESID 46 (I): CB 40.096 40.096 35.884 4.212 RESID 46 (I): H 8.118 8.118 8.361 -0.243 RESID 47 (D): N 132.206 132.206 127.379 4.827 RESID 47 (D): HA 4.267 4.267 4.302 -0.035 RESID 47 (D): C 176.121 176.121 175.855 0.266 RESID 47 (D): CA 55.267 55.267 54.933 0.334 RESID 47 (D): CB 39.203 39.203 39.247 -0.044 RESID 47 (D): H 9.605 9.605 8.734 0.871 RESID 48 (G): N 104.275 104.275 104.928 -0.653 RESID 48 (G): C 173.219 173.219 173.326 -0.107 RESID 48 (G): CA 45.318 45.318 45.356 -0.038 RESID 48 (G): H 8.332 8.332 7.890 0.442 RESID 49 (E): N 123.384 123.384 119.910 3.474 RESID 49 (E): HA 4.691 4.691 4.592 0.099 RESID 49 (E): C 175.614 175.614 175.346 0.268 RESID 49 (E): CA 54.719 54.719 54.022 0.697 RESID 49 (E): CB 31.803 31.803 31.015 0.788 RESID 49 (E): H 7.684 7.684 8.120 -0.436 RESID 50 (T): N 127.153 127.153 123.663 3.490 RESID 50 (T): HA 4.727 4.727 4.466 0.261 RESID 50 (T): C 173.530 173.530 174.125 -0.595 RESID 50 (T): CA 63.521 63.521 64.772 -1.252 RESID 50 (T): CB 68.478 68.478 68.866 -0.388 RESID 50 (T): H 8.951 8.951 8.726 0.225 RESID 51 (C): N 124.835 124.835 124.573 0.262 RESID 51 (C): HA 5.086 5.086 4.715 0.371 RESID 51 (C): C 170.937 170.937 173.032 -2.095 RESID 51 (C): CA 56.423 56.423 58.312 -1.889 RESID 51 (C): CB 31.549 31.549 31.648 -0.099 RESID 51 (C): H 9.424 9.424 9.211 0.213 RESID 52 (L): N 123.111 123.111 122.781 0.330 RESID 52 (L): HA 4.943 4.943 4.850 0.093 RESID 52 (L): C 175.044 175.044 176.400 -1.356 RESID 52 (L): CA 53.372 53.372 54.508 -1.136 RESID 52 (L): CB 44.304 44.304 43.115 1.189 RESID 52 (L): H 8.803 8.803 8.726 0.077 RESID 53 (L): N 124.540 124.540 124.345 0.195 RESID 53 (L): HA 4.888 4.888 4.612 0.276 RESID 53 (L): C 174.358 174.358 175.356 -0.998 RESID 53 (L): CA 53.490 53.490 53.835 -0.345 RESID 53 (L): CB 42.195 42.195 43.482 -1.287 RESID 53 (L): H 9.054 9.054 9.032 0.022 RESID 54 (D): N 126.666 126.666 124.869 1.797 RESID 54 (D): HA 5.225 5.225 4.809 0.416 RESID 54 (D): C 174.846 174.846 175.536 -0.690 RESID 54 (D): CA 53.040 53.040 54.566 -1.526 RESID 54 (D): CB 42.622 42.622 40.767 1.855 RESID 54 (D): H 8.739 8.739 8.149 0.590 RESID 55 (I): N 125.100 125.100 124.223 0.877 RESID 55 (I): HA 4.690 4.690 4.084 0.606 RESID 55 (I): C 174.745 174.745 174.926 -0.181 RESID 55 (I): CA 60.331 60.331 59.451 0.880 RESID 55 (I): CB 39.682 39.682 36.680 3.002 RESID 55 (I): H 9.115 9.115 8.060 1.055 RESID 56 (L): N 131.208 131.208 129.118 2.090 RESID 56 (L): HA 4.667 4.667 4.530 0.137 RESID 56 (L): C 174.063 174.063 174.411 -0.348 RESID 56 (L): CA 53.795 53.795 54.002 -0.207 RESID 56 (L): CB 42.256 42.256 43.846 -1.590 RESID 56 (L): H 9.014 9.014 8.473 0.541 RESID 57 (D): N 128.415 128.415 127.755 0.660 RESID 57 (D): HA 4.783 4.783 4.854 -0.071 RESID 57 (D): C 176.341 176.341 176.131 0.210 RESID 57 (D): CA 52.988 52.988 52.531 0.457 RESID 57 (D): CB 41.837 41.837 42.419 -0.582 RESID 57 (D): H 8.657 8.657 8.578 0.079 RESID 58 (T): N 114.950 114.950 118.586 -3.636 RESID 58 (T): HA 4.425 4.425 4.507 -0.082 RESID 58 (T): C 172.734 172.734 174.622 -1.888 RESID 58 (T): CA 61.488 61.488 61.336 0.152 RESID 58 (T): CB 71.398 71.398 70.174 1.224 RESID 58 (T): H 7.369 7.369 7.567 -0.198 RESID 59 (A): N 123.940 123.940 121.100 2.840 RESID 59 (A): HA 4.764 4.764 4.314 0.450 RESID 59 (A): C 179.480 179.480 179.526 -0.046 RESID 59 (A): CA 51.422 51.422 52.445 -1.023 RESID 59 (A): CB 20.796 20.796 19.598 1.198 RESID 59 (A): H 8.329 8.329 8.547 -0.218 RESID 60 (G): N 112.527 112.527 108.933 3.594 RESID 60 (G): C 174.938 174.938 175.472 -0.534 RESID 60 (G): CA 46.057 46.057 47.158 -1.101 RESID 60 (G): H 9.397 9.397 8.877 0.520 RESID 61 (Q): N 120.877 120.877 120.617 0.260 RESID 61 (Q): HA 4.422 4.422 4.666 -0.244 RESID 61 (Q): C 176.298 176.298 175.853 0.445 RESID 61 (Q): CA 56.355 56.355 55.103 1.252 RESID 61 (Q): CB 29.438 29.438 28.060 1.378 RESID 61 (Q): H 8.237 8.237 8.515 -0.278 RESID 62 (E): N 123.751 123.751 119.661 4.090 RESID 62 (E): HA 4.208 4.208 3.924 0.284 RESID 62 (E): C 177.032 177.032 176.040 0.992 RESID 62 (E): CA 57.801 57.801 59.403 -1.602 RESID 62 (E): CB 29.834 29.834 28.851 0.983 RESID 62 (E): H 8.738 8.738 7.870 0.868 RESID 63 (E): N 121.861 121.861 116.321 5.540 RESID 63 (E): HA 4.228 4.228 3.976 0.252 RESID 63 (E): C 176.145 176.145 175.451 0.694 RESID 63 (E): CA 57.026 57.026 57.691 -0.664 RESID 63 (E): CB 30.231 30.231 27.980 2.251 RESID 63 (E): H 8.607 8.607 8.419 0.188 RESID 64 (Y): N 121.801 121.801 118.058 3.743 RESID 64 (Y): HA 4.587 4.587 4.579 0.008 RESID 64 (Y): C 175.965 175.965 175.070 0.895 RESID 64 (Y): CA 58.160 58.160 57.327 0.833 RESID 64 (Y): CB 38.288 38.288 39.249 -0.961 RESID 64 (Y): H 8.225 8.225 7.971 0.254 RESID 65 (S): N 120.137 120.137 119.649 0.488 RESID 65 (S): HA 4.269 4.269 4.255 0.014 RESID 65 (S): C 174.912 174.912 176.090 -1.178 RESID 65 (S): CA 58.755 58.755 60.076 -1.321 RESID 65 (S): CB 63.755 63.755 63.303 0.452 RESID 65 (S): H 7.884 7.884 8.509 -0.625 RESID 66 (A): N 127.848 127.848 125.084 2.764 RESID 66 (A): HA 4.193 4.193 4.080 0.113 RESID 66 (A): C 179.820 179.820 179.365 0.455 RESID 66 (A): CA 54.595 54.595 54.825 -0.230 RESID 66 (A): CB 18.264 18.264 18.430 -0.166 RESID 66 (A): H 8.706 8.706 8.637 0.069 RESID 67 (M): N 118.448 118.448 116.437 2.011 RESID 67 (M): HA 4.271 4.271 3.959 0.312 RESID 67 (M): C 177.098 177.098 178.187 -1.089 RESID 67 (M): CA 56.915 56.915 56.682 0.233 RESID 67 (M): CB 32.031 32.031 30.786 1.245 RESID 67 (M): H 8.007 8.007 7.832 0.175 RESID 68 (R): N 121.351 121.351 120.573 0.778 RESID 68 (R): HA 3.793 3.793 4.067 -0.274 RESID 68 (R): C 177.730 177.730 178.628 -0.898 RESID 68 (R): CA 59.093 59.093 59.797 -0.704 RESID 68 (R): CB 30.118 30.118 29.706 0.412 RESID 68 (R): H 7.761 7.761 7.559 0.202 RESID 69 (D): N 119.938 119.938 117.312 2.626 RESID 69 (D): HA 4.286 4.286 4.540 -0.254 RESID 69 (D): C 177.998 177.998 178.484 -0.486 RESID 69 (D): CA 57.555 57.555 57.230 0.325 RESID 69 (D): CB 40.401 40.401 40.158 0.243 RESID 69 (D): H 8.077 8.077 7.895 0.182 RESID 70 (Q): N 119.151 119.151 120.369 -1.218 RESID 70 (Q): HA 4.050 4.050 4.094 -0.044 RESID 70 (Q): C 178.837 178.837 177.904 0.933 RESID 70 (Q): CA 58.920 58.920 58.066 0.854 RESID 70 (Q): CB 28.063 28.063 27.962 0.101 RESID 70 (Q): H 7.789 7.789 7.232 0.557 RESID 71 (Y): N 119.847 119.847 118.518 1.329 RESID 71 (Y): HA 4.548 4.548 4.541 0.007 RESID 71 (Y): C 178.680 178.680 178.492 0.188 RESID 71 (Y): CA 58.785 58.785 59.116 -0.331 RESID 71 (Y): CB 36.986 36.986 38.115 -1.129 RESID 71 (Y): H 8.131 8.131 7.810 0.321 RESID 72 (M): N 119.987 119.987 117.925 2.062 RESID 72 (M): HA 4.402 4.402 4.230 0.172 RESID 72 (M): C 177.008 177.008 178.829 -1.821 RESID 72 (M): CA 59.028 59.028 60.089 -1.061 RESID 72 (M): CB 32.709 32.709 32.390 0.319 RESID 72 (M): H 8.380 8.380 8.644 -0.264 RESID 73 (R): N 117.792 117.792 115.130 2.662 RESID 73 (R): HA 3.914 3.914 4.192 -0.278 RESID 73 (R): C 178.169 178.169 177.568 0.601 RESID 73 (R): CA 59.493 59.493 58.565 0.928 RESID 73 (R): CB 30.100 30.100 30.311 -0.210 RESID 73 (R): H 7.992 7.992 7.781 0.211 RESID 74 (T): N 110.012 110.012 108.036 1.976 RESID 74 (T): HA 4.242 4.242 4.414 -0.172 RESID 74 (T): C 175.640 175.640 174.854 0.786 RESID 74 (T): CA 62.863 62.863 61.678 1.185 RESID 74 (T): CB 69.808 69.808 70.247 -0.439 RESID 74 (T): H 7.718 7.718 7.655 0.063 RESID 75 (G): N 109.297 109.297 109.560 -0.263 RESID 75 (G): C 172.419 172.419 173.860 -1.441 RESID 75 (G): CA 46.504 46.504 44.133 2.371 RESID 75 (G): H 7.852 7.852 7.630 0.222 RESID 76 (E): N 122.399 122.399 120.839 1.560 RESID 76 (E): HA 4.523 4.523 4.402 0.121 RESID 76 (E): C 176.409 176.409 175.102 1.307 RESID 76 (E): CA 56.469 56.469 56.384 0.085 RESID 76 (E): CB 32.049 32.049 31.099 0.950 RESID 76 (E): H 8.879 8.879 7.801 1.078 RESID 77 (G): N 102.282 102.282 105.919 -3.637 RESID 77 (G): C 170.803 170.803 171.321 -0.518 RESID 77 (G): CA 45.453 45.453 45.384 0.069 RESID 77 (G): H 7.192 7.192 7.073 0.119 RESID 78 (F): N 122.648 122.648 120.355 2.293 RESID 78 (F): HA 5.448 5.448 5.624 -0.176 RESID 78 (F): C 173.734 173.734 174.552 -0.818 RESID 78 (F): CA 57.065 57.065 55.818 1.247 RESID 78 (F): CB 42.997 42.997 43.245 -0.248 RESID 78 (F): H 8.224 8.224 8.383 -0.159 RESID 79 (L): N 127.298 127.298 121.919 5.379 RESID 79 (L): HA 4.690 4.690 4.743 -0.053 RESID 79 (L): C 174.690 174.690 175.132 -0.442 RESID 79 (L): CA 53.981 53.981 54.019 -0.038 RESID 79 (L): CB 43.058 43.058 45.544 -2.486 RESID 79 (L): H 9.189 9.189 8.734 0.455 RESID 80 (C): N 125.581 125.581 126.912 -1.331 RESID 80 (C): HA 4.689 4.689 4.527 0.162 RESID 80 (C): C 172.664 172.664 173.643 -0.979 RESID 80 (C): CA 57.767 57.767 58.548 -0.781 RESID 80 (C): CB 27.397 27.397 27.711 -0.314 RESID 80 (C): H 8.720 8.720 9.185 -0.465 RESID 81 (V): N 127.252 127.252 126.634 0.618 RESID 81 (V): HA 4.983 4.983 4.626 0.357 RESID 81 (V): C 175.119 175.119 175.105 0.014 RESID 81 (V): CA 61.275 61.275 61.862 -0.587 RESID 81 (V): CB 33.407 33.407 32.712 0.695 RESID 81 (V): H 9.028 9.028 8.492 0.536 RESID 82 (F): N 125.157 125.157 125.153 0.004 RESID 82 (F): HA 4.992 4.992 5.029 -0.037 RESID 82 (F): C 171.162 171.162 172.971 -1.809 RESID 82 (F): CA 55.349 55.349 55.025 0.324 RESID 82 (F): CB 40.430 40.430 42.489 -2.059 RESID 82 (F): H 9.306 9.306 8.415 0.891 RESID 83 (A): N 122.321 122.321 125.534 -3.213 RESID 83 (A): HA 5.082 5.082 4.509 0.573 RESID 83 (A): C 179.267 179.267 178.655 0.612 RESID 83 (A): CA 49.635 49.635 49.459 0.176 RESID 83 (A): CB 21.739 21.739 19.835 1.904 RESID 83 (A): H 8.692 8.692 7.864 0.828 RESID 84 (I): N 114.459 114.459 120.773 -6.314 RESID 84 (I): HA 4.054 4.054 3.463 0.591 RESID 84 (I): C 174.164 174.164 176.864 -2.700 RESID 84 (I): CA 63.169 63.169 64.302 -1.133 RESID 84 (I): CB 38.174 38.174 37.445 0.729 RESID 84 (I): H 8.461 8.461 7.561 0.900 RESID 85 (N): N 118.240 118.240 118.154 0.086 RESID 85 (N): HA 5.049 5.049 4.611 0.438 RESID 85 (N): C 174.583 174.583 174.597 -0.014 RESID 85 (N): CA 52.161 52.161 54.138 -1.976 RESID 85 (N): CB 38.132 38.132 38.711 -0.579 RESID 85 (N): H 7.906 7.906 8.476 -0.570 RESID 86 (N): N 120.345 120.345 117.742 2.603 RESID 86 (N): HA 5.080 5.080 4.966 0.114 RESID 86 (N): C 175.090 175.090 175.500 -0.410 RESID 86 (N): CA 52.041 52.041 52.255 -0.214 RESID 86 (N): CB 39.203 39.203 39.577 -0.374 RESID 86 (N): H 7.931 7.931 7.709 0.222 RESID 87 (T): N 125.665 125.665 120.981 4.684 RESID 87 (T): HA 3.772 3.772 4.209 -0.437 RESID 87 (T): C 176.012 176.012 175.966 0.046 RESID 87 (T): CA 66.753 66.753 66.439 0.314 RESID 87 (T): CB 68.400 68.400 69.163 -0.763 RESID 87 (T): H 9.272 9.272 8.766 0.506 RESID 88 (K): N 125.404 125.404 120.786 4.618 RESID 88 (K): HA 4.186 4.186 4.000 0.186 RESID 88 (K): C 178.027 178.027 178.300 -0.273 RESID 88 (K): CA 59.359 59.359 59.779 -0.420 RESID 88 (K): CB 31.292 31.292 32.018 -0.726 RESID 88 (K): H 8.456 8.456 8.537 -0.081 RESID 89 (S): N 115.491 115.491 115.484 0.007 RESID 89 (S): HA 4.188 4.188 4.514 -0.326 RESID 89 (S): C 175.751 175.751 176.379 -0.628 RESID 89 (S): CA 61.751 61.751 61.706 0.045 RESID 89 (S): CB 63.530 63.530 63.305 0.225 RESID 89 (S): H 7.970 7.970 7.686 0.284 RESID 90 (F): N 125.899 125.899 122.395 3.504 RESID 90 (F): HA 4.037 4.037 4.090 -0.053 RESID 90 (F): C 177.267 177.267 176.921 0.346 RESID 90 (F): CA 59.688 59.688 60.665 -0.977 RESID 90 (F): CB 40.175 40.175 39.035 1.140 RESID 90 (F): H 7.419 7.419 8.032 -0.613 RESID 91 (E): N 122.834 122.834 117.949 4.885 RESID 91 (E): HA 3.787 3.787 3.758 0.029 RESID 91 (E): C 179.628 179.628 178.685 0.943 RESID 91 (E): CA 59.004 59.004 59.349 -0.345 RESID 91 (E): CB 29.261 29.261 29.261 -0.000 RESID 91 (E): H 8.449 8.449 7.709 0.740 RESID 92 (D): N 118.617 118.617 120.546 -1.929 RESID 92 (D): HA 4.553 4.553 4.470 0.083 RESID 92 (D): C 177.582 177.582 178.754 -1.172 RESID 92 (D): CA 56.171 56.171 57.005 -0.834 RESID 92 (D): CB 41.184 41.184 40.712 0.472 RESID 92 (D): H 8.492 8.492 7.778 0.714 RESID 93 (I): N 121.939 121.939 118.395 3.544 RESID 93 (I): HA 3.954 3.954 4.023 -0.069 RESID 93 (I): C 177.442 177.442 177.388 0.054 RESID 93 (I): CA 62.370 62.370 63.439 -1.069 RESID 93 (I): CB 34.570 34.570 37.031 -2.461 RESID 93 (I): H 7.583 7.583 8.456 -0.873 RESID 94 (H): N 118.387 118.387 119.098 -0.711 RESID 94 (H): HA 4.273 4.273 4.428 -0.155 RESID 94 (H): C 177.345 177.345 177.063 0.282 RESID 94 (H): CA 60.090 60.090 59.461 0.629 RESID 94 (H): CB 30.512 30.512 30.140 0.371 RESID 94 (H): H 7.799 7.799 7.497 0.302 RESID 95 (Q): N 117.673 117.673 118.554 -0.881 RESID 95 (Q): HA 3.941 3.941 3.780 0.161 RESID 95 (Q): C 179.155 179.155 178.128 1.027 RESID 95 (Q): CA 58.371 58.371 58.113 0.258 RESID 95 (Q): CB 27.807 27.807 27.633 0.174 RESID 95 (Q): H 7.468 7.468 7.593 -0.125 RESID 96 (Y): N 120.407 120.407 120.524 -0.117 RESID 96 (Y): HA 4.064 4.064 4.041 0.023 RESID 96 (Y): C 177.660 177.660 178.235 -0.575 RESID 96 (Y): CA 62.847 62.847 61.247 1.600 RESID 96 (Y): CB 37.795 37.795 38.167 -0.372 RESID 96 (Y): H 7.600 7.600 8.463 -0.863 RESID 97 (R): N 119.974 119.974 119.213 0.761 RESID 97 (R): HA 3.616 3.616 3.917 -0.301 RESID 97 (R): C 177.618 177.618 177.712 -0.094 RESID 97 (R): CA 59.938 59.938 59.580 0.358 RESID 97 (R): CB 28.599 28.599 29.690 -1.091 RESID 97 (R): H 8.395 8.395 8.046 0.349 RESID 98 (E): N 118.351 118.351 117.373 0.978 RESID 98 (E): HA 3.781 3.781 3.882 -0.101 RESID 98 (E): C 178.982 178.982 178.345 0.637 RESID 98 (E): CA 58.900 58.900 58.968 -0.068 RESID 98 (E): CB 29.435 29.435 29.074 0.361 RESID 98 (E): H 7.970 7.970 7.631 0.339 RESID 99 (Q): N 121.350 121.350 119.693 1.657 RESID 99 (Q): HA 3.946 3.946 4.136 -0.190 RESID 99 (Q): C 177.701 177.701 177.859 -0.158 RESID 99 (Q): CA 59.037 59.037 58.458 0.579 RESID 99 (Q): CB 27.938 27.938 28.725 -0.787 RESID 99 (Q): H 7.907 7.907 7.621 0.286 RESID 100 (I): N 121.310 121.310 121.320 -0.010 RESID 100 (I): HA 3.177 3.177 3.416 -0.239 RESID 100 (I): C 177.199 177.199 178.187 -0.988 RESID 100 (I): CA 65.682 65.682 65.067 0.615 RESID 100 (I): CB 37.874 37.874 37.324 0.550 RESID 100 (I): H 7.920 7.920 7.400 0.520 RESID 101 (K): N 118.584 118.584 119.616 -1.032 RESID 101 (K): HA 3.951 3.951 4.175 -0.224 RESID 101 (K): C 179.476 179.476 179.119 0.357 RESID 101 (K): CA 59.571 59.571 59.016 0.555 RESID 101 (K): CB 32.227 32.227 31.737 0.490 RESID 101 (K): H 7.782 7.782 7.629 0.153 RESID 102 (R): N 119.152 119.152 118.604 0.548 RESID 102 (R): HA 4.082 4.082 3.966 0.116 RESID 102 (R): C 179.582 179.582 178.223 1.359 RESID 102 (R): CA 58.946 58.946 59.207 -0.261 RESID 102 (R): CB 30.097 30.097 29.943 0.154 RESID 102 (R): H 7.777 7.777 7.381 0.396 RESID 103 (V): N 119.544 119.544 119.157 0.387 RESID 103 (V): HA 3.837 3.837 3.750 0.087 RESID 103 (V): C 177.919 177.919 177.757 0.162 RESID 103 (V): CA 65.393 65.393 65.198 0.195 RESID 103 (V): CB 31.599 31.599 31.549 0.050 RESID 103 (V): H 8.282 8.282 7.666 0.616 RESID 104 (K): N 117.592 117.592 116.844 0.748 RESID 104 (K): HA 4.269 4.269 4.236 0.033 RESID 104 (K): C 175.878 175.878 176.819 -0.941 RESID 104 (K): CA 54.797 54.797 56.999 -2.202 RESID 104 (K): CB 30.687 30.687 32.735 -2.048 RESID 104 (K): H 8.117 8.117 7.983 0.134 RESID 105 (D): N 122.118 122.118 117.797 4.321 RESID 105 (D): HA 4.306 4.306 4.366 -0.060 RESID 105 (D): C 174.496 174.496 174.891 -0.395 RESID 105 (D): CA 54.442 54.442 55.185 -0.743 RESID 105 (D): CB 39.792 39.792 39.595 0.197 RESID 105 (D): H 7.958 7.958 8.019 -0.061 RESID 106 (S): N 110.372 110.372 111.694 -1.322 RESID 106 (S): HA 4.565 4.565 4.573 -0.008 RESID 106 (S): C 172.985 172.985 173.607 -0.622 RESID 106 (S): CA 56.779 56.779 56.520 0.259 RESID 106 (S): CB 65.259 65.259 64.569 0.690 RESID 106 (S): H 7.539 7.539 7.590 -0.051 RESID 107 (D): N 123.301 123.301 123.550 -0.249 RESID 107 (D): HA 4.665 4.665 4.471 0.194 RESID 107 (D): C 176.066 176.066 176.099 -0.033 RESID 107 (D): CA 54.267 54.267 55.966 -1.699 RESID 107 (D): CB 41.837 41.837 41.165 0.672 RESID 107 (D): H 8.385 8.385 8.634 -0.249 RESID 108 (D): N 122.347 122.347 120.072 2.275 RESID 108 (D): HA 4.882 4.882 4.771 0.111 RESID 108 (D): C 174.386 174.386 175.266 -0.880 RESID 108 (D): CA 53.143 53.143 54.041 -0.898 RESID 108 (D): CB 41.323 41.323 39.632 1.691 RESID 108 (D): H 8.404 8.404 8.261 0.143 RESID 109 (V): N 123.609 123.609 119.038 4.571 RESID 109 (V): HA 4.337 4.337 4.600 -0.263 RESID 109 (V): CA 58.984 58.984 57.773 1.211 RESID 109 (V): CB 34.932 34.932 33.000 1.932 RESID 109 (V): H 7.649 7.649 7.584 0.065 RESID 110 (P): HA 4.430 4.430 4.601 -0.171 RESID 110 (P): C 175.942 175.942 175.322 0.620 RESID 110 (P): CA 63.872 63.872 63.408 0.464 RESID 110 (P): CB 32.120 32.120 31.292 0.828 RESID 111 (M): N 124.020 124.020 122.322 1.698 RESID 111 (M): HA 5.777 5.777 5.561 0.216 RESID 111 (M): C 173.737 173.737 174.239 -0.502 RESID 111 (M): CA 55.094 55.094 54.317 0.777 RESID 111 (M): CB 37.889 37.889 38.069 -0.180 RESID 111 (M): H 8.274 8.274 7.998 0.276 RESID 112 (V): N 118.747 118.747 115.632 3.115 RESID 112 (V): HA 4.341 4.341 4.482 -0.141 RESID 112 (V): C 173.171 173.171 173.456 -0.285 RESID 112 (V): CA 60.943 60.943 60.717 0.226 RESID 112 (V): CB 37.030 37.030 36.310 0.720 RESID 112 (V): H 8.119 8.119 8.163 -0.044 RESID 113 (L): N 129.931 129.931 126.814 3.117 RESID 113 (L): HA 5.157 5.157 5.107 0.050 RESID 113 (L): C 173.496 173.496 174.559 -1.063 RESID 113 (L): CA 53.828 53.828 53.809 0.019 RESID 113 (L): CB 43.876 43.876 44.126 -0.250 RESID 113 (L): H 8.918 8.918 8.189 0.729 RESID 114 (V): N 129.371 129.371 126.967 2.404 RESID 114 (V): HA 5.117 5.117 4.875 0.242 RESID 114 (V): C 173.667 173.667 175.559 -1.892 RESID 114 (V): CA 60.124 60.124 59.663 0.461 RESID 114 (V): CB 35.225 35.225 33.327 1.898 RESID 114 (V): H 9.173 9.173 8.786 0.387 RESID 115 (G): N 115.789 115.789 115.118 0.671 RESID 115 (G): C 171.603 171.603 174.010 -2.407 RESID 115 (G): CA 45.256 45.256 43.992 1.264 RESID 115 (G): H 8.046 8.046 9.047 -1.001 RESID 116 (N): N 122.349 122.349 122.912 -0.563 RESID 116 (N): HA 5.620 5.620 4.541 1.079 RESID 116 (N): C 174.732 174.732 175.469 -0.737 RESID 116 (N): CA 51.492 51.492 53.147 -1.655 RESID 116 (N): CB 41.323 41.323 39.716 1.607 RESID 116 (N): H 8.756 8.756 7.552 1.204 RESID 117 (K): N 113.297 113.297 117.207 -3.910 RESID 117 (K): HA 4.280 4.280 4.012 0.268 RESID 117 (K): C 177.324 177.324 175.843 1.481 RESID 117 (K): CA 57.273 57.273 57.481 -0.208 RESID 117 (K): CB 29.775 29.775 30.357 -0.582 RESID 117 (K): H 7.342 7.342 8.752 -1.410 RESID 118 (C): N 115.340 115.340 116.359 -1.019 RESID 118 (C): HA 4.292 4.292 4.423 -0.131 RESID 118 (C): C 173.325 173.325 175.348 -2.023 RESID 118 (C): CA 60.698 60.698 58.802 1.896 RESID 118 (C): CB 26.387 26.387 27.686 -1.299 RESID 118 (C): H 8.763 8.763 8.105 0.658 RESID 119 (D): N 118.603 118.603 121.133 -2.530 RESID 119 (D): HA 4.476 4.476 4.523 -0.047 RESID 119 (D): C 175.464 175.464 176.543 -1.079 RESID 119 (D): CA 53.951 53.951 55.654 -1.704 RESID 119 (D): CB 41.323 41.323 40.937 0.386 RESID 119 (D): H 8.613 8.613 8.116 0.497 RESID 120 (L): N 122.098 122.098 118.794 3.304 RESID 120 (L): HA 4.241 4.241 4.222 0.019 RESID 120 (L): C 176.420 176.420 176.400 0.020 RESID 120 (L): CA 54.723 54.723 55.224 -0.501 RESID 120 (L): CB 41.837 41.837 41.512 0.325 RESID 120 (L): H 7.802 7.802 7.656 0.146 RESID 121 (A): N 123.959 123.959 122.691 1.268 RESID 121 (A): HA 4.214 4.214 4.495 -0.281 RESID 121 (A): C 178.717 178.717 176.577 2.140 RESID 121 (A): CA 53.179 53.179 51.977 1.202 RESID 121 (A): CB 18.871 18.871 18.866 0.005 RESID 121 (A): H 8.160 8.160 8.245 -0.085 RESID 122 (A): N 123.078 123.078 122.655 0.423 RESID 122 (A): HA 4.524 4.524 4.568 -0.044 RESID 122 (A): C 175.272 175.272 175.913 -0.641 RESID 122 (A): CA 51.259 51.259 51.554 -0.295 RESID 122 (A): CB 17.623 17.623 19.436 -1.813 RESID 122 (A): H 7.698 7.698 7.872 -0.174 RESID 123 (R): N 121.454 121.454 120.461 0.993 RESID 123 (R): HA 4.093 4.093 4.338 -0.245 RESID 123 (R): C 176.271 176.271 176.073 0.198 RESID 123 (R): CA 55.596 55.596 55.272 0.324 RESID 123 (R): CB 32.696 32.696 30.849 1.847 RESID 123 (R): H 7.992 7.992 7.870 0.122 RESID 124 (T): N 115.617 115.617 113.372 2.245 RESID 124 (T): HA 4.564 4.564 4.441 0.123 RESID 124 (T): C 174.119 174.119 175.056 -0.937 RESID 124 (T): CA 61.746 61.746 62.456 -0.710 RESID 124 (T): CB 69.094 69.094 70.099 -1.005 RESID 124 (T): H 9.145 9.145 8.948 0.197 RESID 125 (V): N 125.688 125.688 124.686 1.002 RESID 125 (V): HA 4.015 4.015 4.223 -0.208 RESID 125 (V): C 175.658 175.658 174.264 1.394 RESID 125 (V): CA 61.373 61.373 60.972 0.401 RESID 125 (V): CB 33.147 33.147 32.333 0.814 RESID 125 (V): H 7.618 7.618 8.175 -0.557 RESID 126 (E): N 128.319 128.319 126.460 1.859 RESID 126 (E): HA 4.228 4.228 4.196 0.032 RESID 126 (E): C 177.986 177.986 177.189 0.797 RESID 126 (E): CA 56.323 56.323 56.767 -0.444 RESID 126 (E): CB 30.158 30.158 30.122 0.036 RESID 126 (E): H 8.727 8.727 8.460 0.267 RESID 127 (S): N 122.970 122.970 116.063 6.907 RESID 127 (S): HA 4.074 4.074 4.150 -0.076 RESID 127 (S): C 176.633 176.633 176.024 0.609 RESID 127 (S): CA 62.598 62.598 61.117 1.482 RESID 127 (S): CB 62.511 62.511 63.233 -0.722 RESID 127 (S): H 9.421 9.421 8.805 0.616 RESID 128 (R): N 119.141 119.141 121.489 -2.348 RESID 128 (R): HA 4.028 4.028 3.961 0.067 RESID 128 (R): C 177.739 177.739 178.057 -0.318 RESID 128 (R): CA 58.785 58.785 58.562 0.223 RESID 128 (R): CB 29.752 29.752 29.192 0.560 RESID 128 (R): H 8.675 8.675 8.419 0.256 RESID 129 (Q): N 118.050 118.050 117.983 0.067 RESID 129 (Q): HA 4.091 4.091 3.887 0.204 RESID 129 (Q): C 179.009 179.009 177.942 1.067 RESID 129 (Q): CA 58.389 58.389 58.506 -0.117 RESID 129 (Q): CB 28.916 28.916 28.248 0.667 RESID 129 (Q): H 6.796 6.796 7.669 -0.873 RESID 130 (A): N 124.769 124.769 121.451 3.318 RESID 130 (A): HA 3.933 3.933 3.330 0.603 RESID 130 (A): C 178.155 178.155 179.444 -1.289 RESID 130 (A): CA 54.760 54.760 54.493 0.266 RESID 130 (A): CB 18.546 18.546 17.681 0.865 RESID 130 (A): H 7.017 7.017 7.284 -0.267 RESID 131 (Q): N 119.215 119.215 117.026 2.189 RESID 131 (Q): HA 3.720 3.720 3.614 0.106 RESID 131 (Q): C 179.387 179.387 177.902 1.485 RESID 131 (Q): CA 58.815 58.815 59.091 -0.276 RESID 131 (Q): CB 28.503 28.503 28.344 0.159 RESID 131 (Q): H 8.602 8.602 8.098 0.504 RESID 132 (D): N 121.298 121.298 120.868 0.430 RESID 132 (D): HA 4.371 4.371 4.326 0.045 RESID 132 (D): C 178.855 178.855 178.524 0.331 RESID 132 (D): CA 57.425 57.425 57.373 0.052 RESID 132 (D): CB 40.860 40.860 40.888 -0.028 RESID 132 (D): H 8.203 8.203 7.926 0.277 RESID 133 (L): N 124.786 124.786 121.020 3.766 RESID 133 (L): HA 3.888 3.888 4.146 -0.258 RESID 133 (L): C 178.953 178.953 177.952 1.001 RESID 133 (L): CA 57.827 57.827 57.553 0.274 RESID 133 (L): CB 41.837 41.837 41.848 -0.011 RESID 133 (L): H 7.485 7.485 7.314 0.171 RESID 134 (A): N 123.038 123.038 121.747 1.291 RESID 134 (A): HA 3.783 3.783 3.833 -0.050 RESID 134 (A): C 179.902 179.902 179.269 0.633 RESID 134 (A): CA 55.832 55.832 55.504 0.328 RESID 134 (A): CB 18.120 18.120 18.241 -0.121 RESID 134 (A): H 8.426 8.426 7.796 0.630 RESID 135 (R): N 119.537 119.537 117.798 1.739 RESID 135 (R): HA 4.194 4.194 3.989 0.205 RESID 135 (R): C 180.037 180.037 178.561 1.476 RESID 135 (R): CA 59.331 59.331 59.636 -0.305 RESID 135 (R): CB 29.864 29.864 30.215 -0.351 RESID 135 (R): H 8.459 8.459 8.488 -0.029 RESID 136 (S): N 118.958 118.958 112.076 6.882 RESID 136 (S): HA 4.277 4.277 4.349 -0.072 RESID 136 (S): C 176.127 176.127 176.041 0.086 RESID 136 (S): CA 61.509 61.509 60.672 0.837 RESID 136 (S): CB 62.529 62.529 63.069 -0.540 RESID 136 (S): H 7.944 7.944 7.552 0.392 RESID 137 (Y): N 121.309 121.309 119.902 1.407 RESID 137 (Y): HA 4.907 4.907 4.384 0.523 RESID 137 (Y): C 176.279 176.279 176.103 0.176 RESID 137 (Y): CA 54.737 54.737 58.110 -3.373 RESID 137 (Y): CB 38.830 38.830 38.792 0.038 RESID 137 (Y): H 7.623 7.623 8.043 -0.420 RESID 138 (G): N 112.193 112.193 106.795 5.398 RESID 138 (G): C 175.077 175.077 174.529 0.548 RESID 138 (G): CA 46.439 46.439 45.078 1.361 RESID 138 (G): H 8.328 8.328 7.826 0.502 RESID 139 (I): N 114.227 114.227 115.391 -1.164 RESID 139 (I): HA 5.241 5.241 4.809 0.432 RESID 139 (I): CA 58.420 58.420 57.795 0.625 RESID 139 (I): CB 38.543 38.543 38.936 -0.393 RESID 139 (I): H 8.059 8.059 7.603 0.456 RESID 140 (P): HA 4.627 4.627 4.507 0.120 RESID 140 (P): C 174.570 174.570 175.235 -0.665 RESID 140 (P): CA 62.362 62.362 62.251 0.111 RESID 140 (P): CB 33.057 33.057 32.594 0.463 RESID 141 (Y): N 121.135 121.135 121.272 -0.137 RESID 141 (Y): HA 5.997 5.997 5.428 0.569 RESID 141 (Y): C 174.492 174.492 174.752 -0.260 RESID 141 (Y): CA 54.912 54.912 56.377 -1.465 RESID 141 (Y): CB 40.972 40.972 40.490 0.481 RESID 141 (Y): H 8.252 8.252 8.366 -0.114 RESID 142 (I): N 131.362 131.362 128.269 3.093 RESID 142 (I): HA 3.948 3.948 4.265 -0.317 RESID 142 (I): C 172.977 172.977 174.089 -1.112 RESID 142 (I): CA 59.383 59.383 59.562 -0.179 RESID 142 (I): CB 42.260 42.260 42.031 0.229 RESID 142 (I): H 8.495 8.495 7.966 0.529 RESID 143 (E): N 125.874 125.874 122.604 3.270 RESID 143 (E): HA 4.788 4.788 4.522 0.266 RESID 143 (E): C 176.128 176.128 175.266 0.862 RESID 143 (E): CA 55.647 55.647 55.261 0.386 RESID 143 (E): CB 29.727 29.727 32.016 -2.289 RESID 143 (E): H 7.827 7.827 8.542 -0.715 RESID 144 (T): N 113.629 113.629 114.326 -0.697 RESID 144 (T): HA 5.081 5.081 5.158 -0.077 RESID 144 (T): C 176.136 176.136 172.900 3.236 RESID 144 (T): CA 59.464 59.464 59.535 -0.070 RESID 144 (T): CB 73.639 73.639 71.358 2.281 RESID 144 (T): H 8.800 8.800 7.943 0.857 RESID 145 (S): N 113.706 113.706 115.474 -1.768 RESID 145 (S): HA 4.883 4.883 4.994 -0.111 RESID 145 (S): C 175.707 175.707 174.104 1.603 RESID 145 (S): CA 57.438 57.438 57.096 0.342 RESID 145 (S): CB 64.470 64.470 66.162 -1.692 RESID 145 (S): H 8.807 8.807 8.221 0.586 RESID 146 (A): N 133.500 133.500 128.175 5.325 RESID 146 (A): HA 3.890 3.890 4.073 -0.183 RESID 146 (A): C 175.632 175.632 177.896 -2.264 RESID 146 (A): CA 54.416 54.416 54.881 -0.465 RESID 146 (A): CB 18.605 18.605 19.054 -0.449 RESID 146 (A): H 9.134 9.134 8.865 0.269 RESID 147 (K): N 117.223 117.223 116.232 0.991 RESID 147 (K): HA 2.616 2.616 3.996 -1.380 RESID 147 (K): C 177.045 177.045 176.633 0.412 RESID 147 (K): CA 58.119 58.119 58.413 -0.294 RESID 147 (K): CB 33.956 33.956 32.171 1.785 RESID 147 (K): H 7.042 7.042 8.210 -1.168 RESID 148 (T): N 107.404 107.404 108.767 -1.363 RESID 148 (T): HA 4.157 4.157 4.364 -0.207 RESID 148 (T): C 175.979 175.979 174.027 1.952 RESID 148 (T): CA 61.489 61.489 61.181 0.308 RESID 148 (T): CB 69.911 69.911 68.227 1.684 RESID 148 (T): H 7.721 7.721 7.763 -0.042 RESID 149 (R): N 119.268 119.268 117.194 2.074 RESID 149 (R): HA 3.476 3.476 3.951 -0.475 RESID 149 (R): C 175.481 175.481 174.915 0.566 RESID 149 (R): CA 59.653 59.653 57.014 2.639 RESID 149 (R): CB 30.445 30.445 26.951 3.494 RESID 149 (R): H 7.814 7.814 7.728 0.086 RESID 150 (Q): N 125.391 125.391 122.928 2.463 RESID 150 (Q): HA 4.065 4.065 4.431 -0.366 RESID 150 (Q): C 177.007 177.007 175.997 1.010 RESID 150 (Q): CA 57.433 57.433 55.048 2.385 RESID 150 (Q): CB 28.472 28.472 29.440 -0.968 RESID 150 (Q): H 7.833 7.833 7.594 0.239 RESID 151 (G): N 116.380 116.380 113.970 2.410 RESID 151 (G): C 173.581 173.581 174.558 -0.977 RESID 151 (G): CA 46.945 46.945 46.159 0.786 RESID 151 (G): H 8.936 8.936 8.734 0.202 RESID 152 (V): N 121.822 121.822 120.194 1.628 RESID 152 (V): HA 3.221 3.221 3.583 -0.362 RESID 152 (V): C 177.006 177.006 177.548 -0.542 RESID 152 (V): CA 68.314 68.314 65.817 2.497 RESID 152 (V): CB 31.473 31.473 31.669 -0.196 RESID 152 (V): H 7.099 7.099 8.195 -1.096 RESID 153 (E): N 118.087 118.087 117.393 0.694 RESID 153 (E): HA 3.305 3.305 3.730 -0.425 RESID 153 (E): C 177.163 177.163 178.314 -1.151 RESID 153 (E): CA 60.407 60.407 59.750 0.657 RESID 153 (E): CB 28.787 28.787 28.683 0.104 RESID 153 (E): H 8.271 8.271 8.672 -0.401 RESID 154 (D): N 117.624 117.624 119.865 -2.241 RESID 154 (D): HA 4.205 4.205 4.625 -0.420 RESID 154 (D): C 179.366 179.366 178.031 1.335 RESID 154 (D): CA 57.288 57.288 56.974 0.314 RESID 154 (D): CB 40.040 40.040 40.603 -0.563 RESID 154 (D): H 8.145 8.145 8.123 0.022 RESID 155 (A): N 125.270 125.270 122.380 2.890 RESID 155 (A): HA 3.749 3.749 3.979 -0.230 RESID 155 (A): C 177.684 177.684 179.825 -2.141 RESID 155 (A): CA 56.295 56.295 54.834 1.461 RESID 155 (A): CB 17.397 17.397 18.267 -0.870 RESID 155 (A): H 8.603 8.603 7.539 1.064 RESID 156 (F): N 113.772 113.772 117.407 -3.635 RESID 156 (F): HA 3.912 3.912 4.091 -0.179 RESID 156 (F): C 177.975 177.975 177.820 0.155 RESID 156 (F): CA 62.851 62.851 62.243 0.608 RESID 156 (F): CB 39.472 39.472 38.673 0.799 RESID 156 (F): H 7.236 7.236 7.574 -0.338 RESID 157 (Y): N 120.499 120.499 117.754 2.745 RESID 157 (Y): HA 4.355 4.355 4.182 0.173 RESID 157 (Y): C 179.097 179.097 178.240 0.857 RESID 157 (Y): CA 58.309 58.309 60.105 -1.796 RESID 157 (Y): CB 35.012 35.012 37.259 -2.247 RESID 157 (Y): H 9.573 9.573 8.162 1.411 RESID 158 (T): N 118.206 118.206 115.939 2.267 RESID 158 (T): HA 3.903 3.903 4.001 -0.098 RESID 158 (T): C 175.656 175.656 176.203 -0.547 RESID 158 (T): CA 67.484 67.484 66.433 1.051 RESID 158 (T): CB 67.819 67.819 68.165 -0.346 RESID 158 (T): H 8.538 8.538 8.284 0.254 RESID 159 (L): N 122.864 122.864 121.828 1.036 RESID 159 (L): HA 3.871 3.871 4.007 -0.136 RESID 159 (L): C 177.513 177.513 178.052 -0.539 RESID 159 (L): CA 57.991 57.991 57.954 0.037 RESID 159 (L): CB 40.181 40.181 41.657 -1.476 RESID 159 (L): H 7.232 7.232 7.677 -0.445 RESID 160 (V): N 120.322 120.322 118.726 1.596 RESID 160 (V): HA 3.045 3.045 3.379 -0.334 RESID 160 (V): C 177.474 177.474 178.503 -1.029 RESID 160 (V): CA 67.389 67.389 65.939 1.450 RESID 160 (V): CB 30.944 30.944 30.666 0.278 RESID 160 (V): H 7.517 7.517 7.401 0.116 RESID 161 (R): N 120.151 120.151 119.716 0.435 RESID 161 (R): HA 3.772 3.772 4.038 -0.266 RESID 161 (R): C 179.030 179.030 178.726 0.304 RESID 161 (R): CA 60.935 60.935 59.728 1.206 RESID 161 (R): CB 29.586 29.586 30.081 -0.495 RESID 161 (R): H 8.044 8.044 7.515 0.529 RESID 162 (E): N 119.201 119.201 120.325 -1.124 RESID 162 (E): HA 4.050 4.050 4.159 -0.109 RESID 162 (E): C 179.805 179.805 179.088 0.717 RESID 162 (E): CA 58.867 58.867 59.051 -0.184 RESID 162 (E): CB 30.330 30.330 29.357 0.973 RESID 162 (E): H 8.171 8.171 7.630 0.541 RESID 163 (I): N 123.244 123.244 120.184 3.060 RESID 163 (I): HA 3.583 3.583 3.736 -0.153 RESID 163 (I): C 178.906 178.906 178.811 0.095 RESID 163 (I): CA 66.023 66.023 65.404 0.619 RESID 163 (I): CB 38.204 38.204 37.848 0.356 RESID 163 (I): H 8.174 8.174 8.535 -0.361 RESID 164 (R): N 119.842 119.842 119.763 0.079 RESID 164 (R): HA 4.140 4.140 4.047 0.093 RESID 164 (R): C 177.532 177.532 178.225 -0.693 RESID 164 (R): CA 58.944 58.944 59.389 -0.445 RESID 164 (R): CB 31.206 31.206 30.027 1.179 RESID 164 (R): H 8.405 8.405 7.698 0.707 RESID 165 (Q): N 116.762 116.762 115.829 0.933 RESID 165 (Q): HA 4.343 4.343 4.121 0.222 RESID 165 (Q): C 175.218 175.218 176.431 -1.213 RESID 165 (Q): CA 56.100 56.100 57.738 -1.638 RESID 165 (Q): CB 29.236 29.236 28.726 0.510 RESID 165 (Q): H 7.646 7.646 7.947 -0.301 N HA C CA CB H RESID 3 (E): 3.523 0.904 0.114 -2.391 0.977 -0.105 RESID 4 (Y): -1.464 0.435 -0.579 0.341 -0.186 0.640 RESID 5 (K): 2.536 0.571 0.162 -0.285 -1.294 0.505 RESID 6 (L): 0.977 0.572 -0.542 -1.310 1.836 0.668 RESID 7 (V): -3.727 0.661 -0.487 ----- 3.187 -0.606 RESID 8 (V): 0.393 0.410 -0.415 0.841 1.071 0.770 RESID 9 (V): -0.631 0.106 -2.429 -0.026 2.662 1.435 RESID 10 (G): 3.470 ----- -0.319 -0.197 ----- -0.693 RESID 11 (A): 2.786 -0.341 0.362 0.388 -0.344 0.784 RESID 12 (G): -2.260 ----- 1.515 0.269 ----- 0.510 RESID 13 (G): 1.649 ----- 1.538 2.323 ----- 0.776 RESID 14 (V): -4.893 -0.510 -0.113 3.356 -2.947 0.208 RESID 15 (G): 1.373 ----- -1.584 1.514 ----- -0.326 RESID 16 (K): 4.316 -0.419 1.819 2.320 -1.744 0.905 RESID 17 (S): 6.276 -0.068 -0.667 -0.197 -1.393 1.135 RESID 18 (A): 1.511 0.054 2.217 0.066 0.287 1.193 RESID 19 (L): 3.117 -0.065 -1.824 0.695 1.356 0.826 RESID 20 (T): 3.074 -0.560 -0.805 1.541 -0.632 -0.039 RESID 21 (I): 1.722 -0.031 -2.562 1.411 1.208 1.164 RESID 22 (Q): 3.500 0.325 0.360 0.076 1.546 -0.056 RESID 23 (L): 2.335 -0.309 0.799 1.856 -0.829 0.279 RESID 24 (I): -3.491 -0.153 0.129 -0.616 -0.611 0.806 RESID 25 (Q): 0.535 0.236 1.140 -0.083 0.287 0.975 RESID 26 (N): 1.626 0.526 0.432 0.602 0.514 0.160 RESID 27 (H): -2.163 0.273 -0.481 -0.284 1.855 -0.380 RESID 28 (F): 0.269 0.434 -0.900 -2.166 0.977 0.012 RESID 29 (V): -0.268 -0.113 -1.832 -2.760 0.332 -0.454 RESID 30 (D): -0.439 -0.630 0.868 -0.387 -0.019 -1.318 RESID 31 (E): -1.773 -0.257 -1.116 0.634 2.534 -0.754 RESID 32 (Y): 4.381 -0.376 -0.464 1.068 -0.364 0.775 RESID 33 (D): 6.603 -0.126 ----- 0.035 -0.586 -0.327 RESID 34 (P): ----- -0.132 0.344 -0.175 0.029 ----- RESID 35 (S): 0.019 0.237 1.597 -0.811 0.508 -0.164 RESID 36 (I): 1.599 -0.310 2.112 2.056 -2.049 0.285 RESID 37 (E): 6.083 -0.084 3.275 0.220 -0.090 -0.278 RESID 38 (D): 1.020 0.115 -0.894 0.290 2.779 -0.117 RESID 39 (S): -0.433 1.225 0.336 -2.266 0.849 -0.009 RESID 40 (Y): 7.441 -0.107 0.139 -0.032 -0.468 0.816 RESID 41 (R): 4.105 0.594 1.644 -0.324 -0.145 -0.204 RESID 42 (K): 4.866 0.090 -0.355 -0.084 1.378 0.482 RESID 43 (Q): 4.756 0.696 0.248 0.179 0.258 0.350 RESID 44 (V): 1.045 0.087 -0.230 0.097 0.078 0.242 RESID 45 (V): 1.970 0.030 -0.204 0.869 0.239 -0.303 RESID 46 (I): -2.253 0.133 0.141 -0.458 4.212 -0.243 RESID 47 (D): 4.827 -0.035 0.266 0.334 -0.044 0.871 RESID 48 (G): -0.653 ----- -0.107 -0.038 ----- 0.442 RESID 49 (E): 3.474 0.099 0.268 0.697 0.788 -0.436 RESID 50 (T): 3.490 0.261 -0.595 -1.252 -0.388 0.225 RESID 51 (C): 0.262 0.371 -2.095 -1.889 -0.099 0.213 RESID 52 (L): 0.330 0.093 -1.356 -1.136 1.189 0.077 RESID 53 (L): 0.195 0.276 -0.998 -0.345 -1.287 0.022 RESID 54 (D): 1.797 0.416 -0.690 -1.526 1.855 0.590 RESID 55 (I): 0.877 0.606 -0.181 0.880 3.002 1.055 RESID 56 (L): 2.090 0.137 -0.348 -0.207 -1.590 0.541 RESID 57 (D): 0.660 -0.071 0.210 0.457 -0.582 0.079 RESID 58 (T): -3.636 -0.082 -1.888 0.152 1.224 -0.198 RESID 59 (A): 2.840 0.450 -0.046 -1.023 1.198 -0.218 RESID 60 (G): 3.594 ----- -0.534 -1.101 ----- 0.520 RESID 61 (Q): 0.260 -0.244 0.445 1.252 1.378 -0.278 RESID 62 (E): 4.090 0.284 0.992 -1.602 0.983 0.868 RESID 63 (E): 5.540 0.252 0.694 -0.664 2.251 0.188 RESID 64 (Y): 3.743 0.008 0.895 0.833 -0.961 0.254 RESID 65 (S): 0.488 0.014 -1.178 -1.321 0.452 -0.625 RESID 66 (A): 2.764 0.113 0.455 -0.230 -0.166 0.069 RESID 67 (M): 2.011 0.312 -1.089 0.233 1.245 0.175 RESID 68 (R): 0.778 -0.274 -0.898 -0.704 0.412 0.202 RESID 69 (D): 2.626 -0.254 -0.486 0.325 0.243 0.182 RESID 70 (Q): -1.218 -0.044 0.933 0.854 0.101 0.557 RESID 71 (Y): 1.329 0.007 0.188 -0.331 -1.129 0.321 RESID 72 (M): 2.062 0.172 -1.821 -1.061 0.319 -0.264 RESID 73 (R): 2.662 -0.278 0.601 0.928 -0.210 0.211 RESID 74 (T): 1.976 -0.172 0.786 1.185 -0.439 0.063 RESID 75 (G): -0.263 ----- -1.441 2.371 ----- 0.222 RESID 76 (E): 1.560 0.121 1.307 0.085 0.950 1.078 RESID 77 (G): -3.637 ----- -0.518 0.069 ----- 0.119 RESID 78 (F): 2.293 -0.176 -0.818 1.247 -0.248 -0.159 RESID 79 (L): 5.379 -0.053 -0.442 -0.038 -2.486 0.455 RESID 80 (C): -1.331 0.162 -0.979 -0.781 -0.314 -0.465 RESID 81 (V): 0.618 0.357 0.014 -0.587 0.695 0.536 RESID 82 (F): 0.004 -0.037 -1.809 0.324 -2.059 0.891 RESID 83 (A): -3.213 0.573 0.612 0.176 1.904 0.828 RESID 84 (I): -6.314 0.591 -2.700 -1.133 0.729 0.900 RESID 85 (N): 0.086 0.438 -0.014 -1.976 -0.579 -0.570 RESID 86 (N): 2.603 0.114 -0.410 -0.214 -0.374 0.222 RESID 87 (T): 4.684 -0.437 0.046 0.314 -0.763 0.506 RESID 88 (K): 4.618 0.186 -0.273 -0.420 -0.726 -0.081 RESID 89 (S): 0.007 -0.326 -0.628 0.045 0.225 0.284 RESID 90 (F): 3.504 -0.053 0.346 -0.977 1.140 -0.613 RESID 91 (E): 4.885 0.029 0.943 -0.345 -0.000 0.740 RESID 92 (D): -1.929 0.083 -1.172 -0.834 0.472 0.714 RESID 93 (I): 3.544 -0.069 0.054 -1.069 -2.461 -0.873 RESID 94 (H): -0.711 -0.155 0.282 0.629 0.371 0.302 RESID 95 (Q): -0.881 0.161 1.027 0.258 0.174 -0.125 RESID 96 (Y): -0.117 0.023 -0.575 1.600 -0.372 -0.863 RESID 97 (R): 0.761 -0.301 -0.094 0.358 -1.091 0.349 RESID 98 (E): 0.978 -0.101 0.637 -0.068 0.361 0.339 RESID 99 (Q): 1.657 -0.190 -0.158 0.579 -0.787 0.286 RESID 100 (I): -0.010 -0.239 -0.988 0.615 0.550 0.520 RESID 101 (K): -1.032 -0.224 0.357 0.555 0.490 0.153 RESID 102 (R): 0.548 0.116 1.359 -0.261 0.154 0.396 RESID 103 (V): 0.387 0.087 0.162 0.195 0.050 0.616 RESID 104 (K): 0.748 0.033 -0.941 -2.202 -2.048 0.134 RESID 105 (D): 4.321 -0.060 -0.395 -0.743 0.197 -0.061 RESID 106 (S): -1.322 -0.008 -0.622 0.259 0.690 -0.051 RESID 107 (D): -0.249 0.194 -0.033 -1.699 0.672 -0.249 RESID 108 (D): 2.275 0.111 -0.880 -0.898 1.691 0.143 RESID 109 (V): 4.571 -0.263 ----- 1.211 1.932 0.065 RESID 110 (P): ----- -0.171 0.620 0.464 0.828 ----- RESID 111 (M): 1.698 0.216 -0.502 0.777 -0.180 0.276 RESID 112 (V): 3.115 -0.141 -0.285 0.226 0.720 -0.044 RESID 113 (L): 3.117 0.050 -1.063 0.019 -0.250 0.729 RESID 114 (V): 2.404 0.242 -1.892 0.461 1.898 0.387 RESID 115 (G): 0.671 ----- -2.407 1.264 ----- -1.001 RESID 116 (N): -0.563 1.079 -0.737 -1.655 1.607 1.204 RESID 117 (K): -3.910 0.268 1.481 -0.208 -0.582 -1.410 RESID 118 (C): -1.019 -0.131 -2.023 1.896 -1.299 0.658 RESID 119 (D): -2.530 -0.047 -1.079 -1.704 0.386 0.497 RESID 120 (L): 3.304 0.019 0.020 -0.501 0.325 0.146 RESID 121 (A): 1.268 -0.281 2.140 1.202 0.005 -0.085 RESID 122 (A): 0.423 -0.044 -0.641 -0.295 -1.813 -0.174 RESID 123 (R): 0.993 -0.245 0.198 0.324 1.847 0.122 RESID 124 (T): 2.245 0.123 -0.937 -0.710 -1.005 0.197 RESID 125 (V): 1.002 -0.208 1.394 0.401 0.814 -0.557 RESID 126 (E): 1.859 0.032 0.797 -0.444 0.036 0.267 RESID 127 (S): 6.907 -0.076 0.609 1.482 -0.722 0.616 RESID 128 (R): -2.348 0.067 -0.318 0.223 0.560 0.256 RESID 129 (Q): 0.067 0.204 1.067 -0.117 0.667 -0.873 RESID 130 (A): 3.318 0.603 -1.289 0.266 0.865 -0.267 RESID 131 (Q): 2.189 0.106 1.485 -0.276 0.159 0.504 RESID 132 (D): 0.430 0.045 0.331 0.052 -0.028 0.277 RESID 133 (L): 3.766 -0.258 1.001 0.274 -0.011 0.171 RESID 134 (A): 1.291 -0.050 0.633 0.328 -0.121 0.630 RESID 135 (R): 1.739 0.205 1.476 -0.305 -0.351 -0.029 RESID 136 (S): 6.882 -0.072 0.086 0.837 -0.540 0.392 RESID 137 (Y): 1.407 0.523 0.176 -3.373 0.038 -0.420 RESID 138 (G): 5.398 ----- 0.548 1.361 ----- 0.502 RESID 139 (I): -1.164 0.432 ----- 0.625 -0.393 0.456 RESID 140 (P): ----- 0.120 -0.665 0.111 0.463 ----- RESID 141 (Y): -0.137 0.569 -0.260 -1.465 0.481 -0.114 RESID 142 (I): 3.093 -0.317 -1.112 -0.179 0.229 0.529 RESID 143 (E): 3.270 0.266 0.862 0.386 -2.289 -0.715 RESID 144 (T): -0.697 -0.077 3.236 -0.070 2.281 0.857 RESID 145 (S): -1.768 -0.111 1.603 0.342 -1.692 0.586 RESID 146 (A): 5.325 -0.183 -2.264 -0.465 -0.449 0.269 RESID 147 (K): 0.991 -1.380 0.412 -0.294 1.785 -1.168 RESID 148 (T): -1.363 -0.207 1.952 0.308 1.684 -0.042 RESID 149 (R): 2.074 -0.475 0.566 2.639 3.494 0.086 RESID 150 (Q): 2.463 -0.366 1.010 2.385 -0.968 0.239 RESID 151 (G): 2.410 ----- -0.977 0.786 ----- 0.202 RESID 152 (V): 1.628 -0.362 -0.542 2.497 -0.196 -1.096 RESID 153 (E): 0.694 -0.425 -1.151 0.657 0.104 -0.401 RESID 154 (D): -2.241 -0.420 1.335 0.314 -0.563 0.022 RESID 155 (A): 2.890 -0.230 -2.141 1.461 -0.870 1.064 RESID 156 (F): -3.635 -0.179 0.155 0.608 0.799 -0.338 RESID 157 (Y): 2.745 0.173 0.857 -1.796 -2.247 1.411 RESID 158 (T): 2.267 -0.098 -0.547 1.051 -0.346 0.254 RESID 159 (L): 1.036 -0.136 -0.539 0.037 -1.476 -0.445 RESID 160 (V): 1.596 -0.334 -1.029 1.450 0.278 0.116 RESID 161 (R): 0.435 -0.266 0.304 1.206 -0.495 0.529 RESID 162 (E): -1.124 -0.109 0.717 -0.184 0.973 0.541 RESID 163 (I): 3.060 -0.153 0.095 0.619 0.356 -0.361 RESID 164 (R): 0.079 0.093 -0.693 -0.445 1.179 0.707 RESID 165 (Q): 0.933 0.222 -1.213 -1.638 0.510 -0.301 DATA CS_STAT_INFO N RMS: 2.854 ppm Count: 161 Average Difference: -1.367 +/- 2.513 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 175 Average Difference: -0.018 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 1.097 ppm Count: 161 Average Difference: 0.089 +/- 1.097 ppm DATA CS_STAT_INFO CA RMS: 1.089 ppm Count: 163 Average Difference: -0.079 +/- 1.090 ppm DATA CS_STAT_INFO CB RMS: 1.228 ppm Count: 153 Average Difference: -0.210 +/- 1.214 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 161 Average Difference: -0.179 +/- 0.540 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (T): N 124.188 124.188 116.911 7.277 RESID 2 (T): HA 3.983 3.983 4.363 -0.380 RESID 2 (T): C 171.971 171.971 173.334 -1.363 RESID 2 (T): CA 63.551 63.551 61.980 1.571 RESID 2 (T): CB 69.619 69.619 70.275 -0.656 RESID 2 (T): H 8.667 8.667 8.396 0.271 RESID 3 (E): N 127.895 127.895 125.607 2.288 RESID 3 (E): HA 5.280 5.280 4.472 0.808 RESID 3 (E): C 175.089 175.089 175.029 0.060 RESID 3 (E): CA 53.636 53.636 55.709 -2.073 RESID 3 (E): CB 32.029 32.029 30.800 1.229 RESID 3 (E): H 8.316 8.316 8.459 -0.143 RESID 4 (Y): N 123.375 123.375 125.631 -2.256 RESID 4 (Y): HA 5.131 5.131 4.645 0.486 RESID 4 (Y): C 174.621 174.621 175.125 -0.504 RESID 4 (Y): CA 56.649 56.649 57.245 -0.596 RESID 4 (Y): CB 41.323 41.323 40.677 0.646 RESID 4 (Y): H 8.739 8.739 8.306 0.433 RESID 5 (K): N 125.147 125.147 125.090 0.057 RESID 5 (K): HA 5.168 5.168 4.584 0.584 RESID 5 (K): C 175.291 175.291 174.996 0.295 RESID 5 (K): CA 55.145 55.145 55.516 -0.371 RESID 5 (K): CB 32.225 32.225 33.078 -0.853 RESID 5 (K): H 9.142 9.142 8.839 0.303 RESID 6 (L): N 127.306 127.306 126.687 0.619 RESID 6 (L): HA 4.970 4.970 4.422 0.548 RESID 6 (L): C 175.298 175.298 175.072 0.226 RESID 6 (L): CA 52.743 52.743 54.060 -1.317 RESID 6 (L): CB 43.063 43.063 43.275 -0.212 RESID 6 (L): H 9.150 9.150 8.774 0.376 RESID 7 (V): N 123.170 123.170 125.365 -2.195 RESID 7 (V): HA 4.827 4.827 4.335 0.492 RESID 7 (V): C 174.230 174.230 175.723 -1.493 RESID 7 (V): CB 34.048 34.048 31.719 2.329 RESID 7 (V): H 8.113 8.113 7.826 0.287 RESID 8 (V): N 129.854 129.854 128.351 1.503 RESID 8 (V): HA 4.669 4.669 4.391 0.278 RESID 8 (V): C 175.377 175.377 175.878 -0.501 RESID 8 (V): CA 61.935 61.935 62.767 -0.832 RESID 8 (V): CB 32.496 32.496 31.880 0.616 RESID 8 (V): H 8.707 8.707 7.921 0.786 RESID 9 (V): N 121.835 121.835 115.693 6.142 RESID 9 (V): HA 4.616 4.616 4.543 0.073 RESID 9 (V): C 172.824 172.824 174.064 -1.240 RESID 9 (V): CA 58.963 58.963 59.105 -0.142 RESID 9 (V): CB 35.405 35.405 34.157 1.248 RESID 9 (V): H 9.107 9.107 8.847 0.260 RESID 10 (G): N 109.233 109.233 105.692 3.541 RESID 10 (G): C 172.504 172.504 172.772 -0.268 RESID 10 (G): CA 43.848 43.848 44.574 -0.726 RESID 10 (G): H 7.394 7.394 7.525 -0.131 RESID 11 (A): N 123.120 123.120 123.172 -0.052 RESID 11 (A): HA 4.547 4.547 4.671 -0.124 RESID 11 (A): C 177.371 177.371 178.782 -1.411 RESID 11 (A): CA 52.236 52.236 51.779 0.457 RESID 11 (A): CB 19.807 19.807 19.717 0.090 RESID 11 (A): H 9.054 9.054 8.502 0.552 RESID 12 (G): N 107.391 107.391 107.612 -0.221 RESID 12 (G): C 176.858 176.858 174.698 2.160 RESID 12 (G): CA 46.465 46.465 46.565 -0.100 RESID 12 (G): H 8.694 8.694 8.875 -0.181 RESID 13 (G): N 114.596 114.596 107.826 6.770 RESID 13 (G): C 174.661 174.661 173.711 0.950 RESID 13 (G): CA 46.545 46.545 44.214 2.331 RESID 13 (G): H 8.916 8.916 7.960 0.956 RESID 14 (V): N 113.376 113.376 118.958 -5.582 RESID 14 (V): HA 4.008 4.008 4.459 -0.451 RESID 14 (V): C 174.469 174.469 176.213 -1.744 RESID 14 (V): CA 62.825 62.825 60.365 2.460 RESID 14 (V): CB 31.740 31.740 32.963 -1.223 RESID 14 (V): H 7.427 7.427 7.772 -0.345 RESID 15 (G): N 109.392 109.392 108.928 0.464 RESID 15 (G): C 173.254 173.254 175.549 -2.295 RESID 15 (G): CA 45.708 45.708 46.594 -0.886 RESID 15 (G): H 8.388 8.388 8.521 -0.133 RESID 16 (K): N 124.844 124.844 117.524 7.320 RESID 16 (K): HA 3.537 3.537 4.107 -0.570 RESID 16 (K): C 179.106 179.106 177.759 1.347 RESID 16 (K): CA 60.990 60.990 58.784 2.206 RESID 16 (K): CB 29.967 29.967 31.990 -2.023 RESID 16 (K): H 9.097 9.097 8.357 0.740 RESID 17 (S): N 121.228 121.228 115.725 5.503 RESID 17 (S): HA 4.292 4.292 4.437 -0.145 RESID 17 (S): C 175.697 175.697 175.699 -0.002 RESID 17 (S): CA 61.346 61.346 60.646 0.700 RESID 17 (S): CB 61.337 61.337 62.749 -1.412 RESID 17 (S): H 9.546 9.546 8.736 0.810 RESID 18 (A): N 126.557 126.557 123.289 3.268 RESID 18 (A): HA 3.946 3.946 4.125 -0.179 RESID 18 (A): C 181.834 181.834 178.713 3.121 RESID 18 (A): CA 54.587 54.587 53.588 0.999 RESID 18 (A): CB 18.539 18.539 18.526 0.012 RESID 18 (A): H 9.189 9.189 8.127 1.062 RESID 19 (L): N 121.712 121.712 118.634 3.078 RESID 19 (L): HA 3.878 3.878 4.245 -0.367 RESID 19 (L): C 177.485 177.485 178.687 -1.202 RESID 19 (L): CA 58.729 58.729 57.639 1.090 RESID 19 (L): CB 43.227 43.227 42.175 1.052 RESID 19 (L): H 8.817 8.817 7.591 1.226 RESID 20 (T): N 118.148 118.148 115.817 2.331 RESID 20 (T): HA 3.401 3.401 3.878 -0.477 RESID 20 (T): C 175.714 175.714 176.279 -0.565 RESID 20 (T): CA 68.122 68.122 65.893 2.229 RESID 20 (T): CB 68.196 68.196 68.437 -0.241 RESID 20 (T): H 7.517 7.517 7.558 -0.041 RESID 21 (I): N 121.987 121.987 121.975 0.012 RESID 21 (I): HA 3.302 3.302 3.469 -0.167 RESID 21 (I): C 175.380 175.380 177.484 -2.104 RESID 21 (I): CA 64.278 64.278 65.026 -0.748 RESID 21 (I): CB 36.758 36.758 37.717 -0.959 RESID 21 (I): H 8.950 8.950 7.389 1.561 RESID 22 (Q): N 121.898 121.898 118.605 3.293 RESID 22 (Q): HA 4.334 4.334 4.066 0.268 RESID 22 (Q): C 179.058 179.058 178.093 0.965 RESID 22 (Q): CA 58.796 58.796 58.697 0.100 RESID 22 (Q): CB 29.752 29.752 28.390 1.361 RESID 22 (Q): H 8.094 8.094 7.604 0.490 RESID 23 (L): N 121.426 121.426 119.208 2.218 RESID 23 (L): HA 3.765 3.765 4.000 -0.235 RESID 23 (L): C 178.155 178.155 178.218 -0.063 RESID 23 (L): CA 58.304 58.304 57.549 0.755 RESID 23 (L): CB 40.637 40.637 42.098 -1.461 RESID 23 (L): H 7.746 7.746 7.471 0.275 RESID 24 (I): N 115.325 115.325 115.111 0.214 RESID 24 (I): HA 3.697 3.697 3.678 0.019 RESID 24 (I): C 177.421 177.421 177.219 0.202 RESID 24 (I): CA 62.050 62.050 63.837 -1.787 RESID 24 (I): CB 37.183 37.183 37.988 -0.805 RESID 24 (I): H 8.115 8.115 7.674 0.441 RESID 25 (Q): N 117.213 117.213 116.790 0.423 RESID 25 (Q): HA 4.539 4.539 4.369 0.170 RESID 25 (Q): C 176.149 176.149 174.775 1.374 RESID 25 (Q): CA 55.234 55.234 55.674 -0.440 RESID 25 (Q): CB 30.184 30.184 31.066 -0.881 RESID 25 (Q): H 8.887 8.887 8.207 0.680 RESID 26 (N): N 117.820 117.820 116.998 0.822 RESID 26 (N): HA 4.807 4.807 5.080 -0.273 RESID 26 (N): C 174.051 174.051 174.159 -0.108 RESID 26 (N): CA 54.310 54.310 53.892 0.418 RESID 26 (N): CB 37.184 37.184 38.633 -1.449 RESID 26 (N): H 7.982 7.982 8.566 -0.584 RESID 27 (H): N 112.968 112.968 116.983 -4.015 RESID 27 (H): HA 4.889 4.889 4.606 0.283 RESID 27 (H): C 172.514 172.514 174.853 -2.339 RESID 27 (H): CA 54.314 54.314 55.675 -1.361 RESID 27 (H): CB 32.616 32.616 30.593 2.023 RESID 27 (H): H 6.804 6.804 8.195 -1.391 RESID 28 (F): N 123.605 123.605 119.163 4.442 RESID 28 (F): HA 4.914 4.914 4.065 0.849 RESID 28 (F): C 174.641 174.641 173.151 1.490 RESID 28 (F): CA 55.754 55.754 57.906 -2.152 RESID 28 (F): CB 40.573 40.573 38.005 2.568 RESID 28 (F): H 8.462 8.462 7.755 0.707 RESID 29 (V): N 126.695 126.695 125.525 1.170 RESID 29 (V): HA 3.911 3.911 3.800 0.111 RESID 29 (V): C 173.764 173.764 175.659 -1.895 RESID 29 (V): CA 61.275 61.275 62.356 -1.081 RESID 29 (V): CB 33.154 33.154 32.594 0.560 RESID 29 (V): H 7.537 7.537 7.620 -0.083 RESID 30 (D): N 123.271 123.271 125.641 -2.370 RESID 30 (D): HA 4.185 4.185 4.296 -0.111 RESID 30 (D): C 176.129 176.129 175.819 0.310 RESID 30 (D): CA 54.662 54.662 55.970 -1.308 RESID 30 (D): CB 41.323 41.323 41.644 -0.320 RESID 30 (D): H 7.618 7.618 8.479 -0.861 RESID 31 (E): N 119.730 119.730 117.286 2.444 RESID 31 (E): HA 4.262 4.262 4.402 -0.140 RESID 31 (E): C 174.901 174.901 174.778 0.123 RESID 31 (E): CA 56.137 56.137 56.475 -0.338 RESID 31 (E): CB 30.459 30.459 28.247 2.212 RESID 31 (E): H 7.857 7.857 8.089 -0.232 RESID 32 (Y): N 123.296 123.296 120.512 2.784 RESID 32 (Y): HA 4.486 4.486 4.839 -0.353 RESID 32 (Y): C 174.370 174.370 173.729 0.641 RESID 32 (Y): CA 57.511 57.511 57.615 -0.104 RESID 32 (Y): CB 39.199 39.199 40.667 -1.468 RESID 32 (Y): H 8.244 8.244 7.899 0.345 RESID 33 (D): N 127.452 127.452 121.690 5.762 RESID 33 (D): HA 4.891 4.891 4.495 0.396 RESID 33 (D): CA 51.207 51.207 51.496 -0.289 RESID 33 (D): CB 41.837 41.837 41.849 -0.012 RESID 33 (D): H 8.158 8.158 8.172 -0.014 RESID 34 (P): HA 4.405 4.405 4.435 -0.030 RESID 34 (P): C 176.938 176.938 176.338 0.600 RESID 34 (P): CA 63.068 63.068 62.697 0.371 RESID 34 (P): CB 32.089 32.089 30.375 1.714 RESID 35 (S): N 117.575 117.575 113.286 4.289 RESID 35 (S): HA 4.433 4.433 4.068 0.365 RESID 35 (S): C 174.777 174.777 173.929 0.848 RESID 35 (S): CA 58.346 58.346 58.862 -0.516 RESID 35 (S): CB 63.704 63.704 62.573 1.131 RESID 35 (S): H 8.495 8.495 8.100 0.395 RESID 36 (I): N 123.018 123.018 115.755 7.263 RESID 36 (I): HA 4.219 4.219 4.284 -0.065 RESID 36 (I): C 175.966 175.966 175.720 0.246 RESID 36 (I): CA 61.665 61.665 59.769 1.896 RESID 36 (I): CB 38.745 38.745 39.643 -0.898 RESID 36 (I): H 7.919 7.919 7.495 0.424 RESID 37 (E): N 124.699 124.699 121.617 3.082 RESID 37 (E): HA 4.381 4.381 4.199 0.182 RESID 37 (E): C 179.069 179.069 175.799 3.270 RESID 37 (E): CA 56.223 56.223 56.145 0.078 RESID 37 (E): CB 30.616 30.616 29.174 1.442 RESID 37 (E): H 8.201 8.201 8.579 -0.378 RESID 38 (D): N 121.902 121.902 116.709 5.193 RESID 38 (D): HA 4.622 4.622 4.169 0.453 RESID 38 (D): C 174.634 174.634 174.670 -0.036 RESID 38 (D): CA 54.095 54.095 55.342 -1.247 RESID 38 (D): CB 41.837 41.837 40.147 1.690 RESID 38 (D): H 8.094 8.094 8.245 -0.151 RESID 39 (S): N 114.779 114.779 112.717 2.062 RESID 39 (S): HA 4.923 4.923 4.811 0.112 RESID 39 (S): C 173.339 173.339 173.076 0.263 RESID 39 (S): CA 57.023 57.023 57.379 -0.356 RESID 39 (S): CB 64.751 64.751 64.559 0.192 RESID 39 (S): H 7.792 7.792 7.236 0.556 RESID 40 (Y): N 124.235 124.235 123.802 0.433 RESID 40 (Y): HA 4.662 4.662 4.733 -0.071 RESID 40 (Y): C 173.910 173.910 173.728 0.182 RESID 40 (Y): CA 56.944 56.944 56.611 0.333 RESID 40 (Y): CB 41.323 41.323 42.095 -0.772 RESID 40 (Y): H 8.976 8.976 9.164 -0.188 RESID 41 (R): N 121.906 121.906 119.445 2.461 RESID 41 (R): HA 5.802 5.802 5.286 0.516 RESID 41 (R): C 176.150 176.150 175.327 0.823 RESID 41 (R): CA 54.129 54.129 54.644 -0.514 RESID 41 (R): CB 34.105 34.105 33.450 0.655 RESID 41 (R): H 8.238 8.238 8.600 -0.362 RESID 42 (K): N 123.924 123.924 121.948 1.976 RESID 42 (K): HA 4.508 4.508 4.659 -0.151 RESID 42 (K): C 173.710 173.710 174.737 -1.027 RESID 42 (K): CA 55.651 55.651 54.011 1.639 RESID 42 (K): CB 38.139 38.139 36.639 1.500 RESID 42 (K): H 8.705 8.705 8.629 0.076 RESID 43 (Q): N 130.301 130.301 125.577 4.724 RESID 43 (Q): HA 5.230 5.230 4.567 0.663 RESID 43 (Q): C 175.254 175.254 174.795 0.459 RESID 43 (Q): CA 55.496 55.496 55.245 0.251 RESID 43 (Q): CB 29.892 29.892 29.961 -0.069 RESID 43 (Q): H 8.897 8.897 8.663 0.234 RESID 44 (V): N 122.354 122.354 120.837 1.517 RESID 44 (V): HA 4.772 4.772 4.692 0.080 RESID 44 (V): C 173.116 173.116 173.248 -0.132 RESID 44 (V): CA 59.238 59.238 59.359 -0.121 RESID 44 (V): CB 35.888 35.888 35.619 0.269 RESID 44 (V): H 9.104 9.104 8.586 0.518 RESID 45 (V): N 122.385 122.385 120.295 2.090 RESID 45 (V): HA 4.462 4.462 4.425 0.037 RESID 45 (V): C 175.450 175.450 175.552 -0.102 RESID 45 (V): CA 61.832 61.832 61.205 0.627 RESID 45 (V): CB 32.228 32.228 31.864 0.364 RESID 45 (V): H 8.100 8.100 8.430 -0.330 RESID 46 (I): N 126.953 126.953 128.969 -2.016 RESID 46 (I): HA 3.995 3.995 3.855 0.140 RESID 46 (I): C 176.424 176.424 175.507 0.917 RESID 46 (I): CA 60.343 60.343 60.247 0.096 RESID 46 (I): CB 40.096 40.096 36.149 3.947 RESID 46 (I): H 8.118 8.118 8.335 -0.217 RESID 47 (D): N 132.206 132.206 127.212 4.994 RESID 47 (D): HA 4.267 4.267 4.348 -0.081 RESID 47 (D): C 176.121 176.121 176.288 -0.167 RESID 47 (D): CA 55.267 55.267 54.823 0.444 RESID 47 (D): CB 39.203 39.203 40.361 -1.158 RESID 47 (D): H 9.605 9.605 8.457 1.148 RESID 48 (G): N 104.275 104.275 105.392 -1.117 RESID 48 (G): C 173.219 173.219 173.119 0.100 RESID 48 (G): CA 45.318 45.318 45.607 -0.289 RESID 48 (G): H 8.332 8.332 8.233 0.099 RESID 49 (E): N 123.384 123.384 119.300 4.084 RESID 49 (E): HA 4.691 4.691 4.596 0.095 RESID 49 (E): C 175.614 175.614 175.121 0.493 RESID 49 (E): CA 54.719 54.719 54.341 0.378 RESID 49 (E): CB 31.803 31.803 31.612 0.191 RESID 49 (E): H 7.684 7.684 7.972 -0.288 RESID 50 (T): N 127.153 127.153 123.733 3.420 RESID 50 (T): HA 4.727 4.727 4.497 0.230 RESID 50 (T): C 173.530 173.530 174.209 -0.679 RESID 50 (T): CA 63.521 63.521 64.676 -1.155 RESID 50 (T): CB 68.478 68.478 68.969 -0.491 RESID 50 (T): H 8.951 8.951 8.665 0.286 RESID 51 (C): N 124.835 124.835 124.575 0.260 RESID 51 (C): HA 5.086 5.086 4.707 0.379 RESID 51 (C): C 170.937 170.937 172.855 -1.918 RESID 51 (C): CA 56.423 56.423 57.831 -1.408 RESID 51 (C): CB 31.549 31.549 31.702 -0.153 RESID 51 (C): H 9.424 9.424 9.158 0.266 RESID 52 (L): N 123.111 123.111 122.916 0.195 RESID 52 (L): HA 4.943 4.943 4.884 0.059 RESID 52 (L): C 175.044 175.044 175.737 -0.693 RESID 52 (L): CA 53.372 53.372 54.045 -0.673 RESID 52 (L): CB 44.304 44.304 43.622 0.682 RESID 52 (L): H 8.803 8.803 9.002 -0.199 RESID 53 (L): N 124.540 124.540 124.895 -0.355 RESID 53 (L): HA 4.888 4.888 4.697 0.191 RESID 53 (L): C 174.358 174.358 175.241 -0.883 RESID 53 (L): CA 53.490 53.490 53.886 -0.396 RESID 53 (L): CB 42.195 42.195 42.671 -0.476 RESID 53 (L): H 9.054 9.054 9.210 -0.156 RESID 54 (D): N 126.666 126.666 126.170 0.496 RESID 54 (D): HA 5.225 5.225 4.939 0.286 RESID 54 (D): C 174.846 174.846 175.537 -0.691 RESID 54 (D): CA 53.040 53.040 54.380 -1.340 RESID 54 (D): CB 42.622 42.622 40.603 2.019 RESID 54 (D): H 8.739 8.739 8.984 -0.245 RESID 55 (I): N 125.100 125.100 123.743 1.357 RESID 55 (I): HA 4.690 4.690 4.199 0.491 RESID 55 (I): C 174.745 174.745 174.605 0.140 RESID 55 (I): CA 60.331 60.331 59.101 1.230 RESID 55 (I): CB 39.682 39.682 37.015 2.667 RESID 55 (I): H 9.115 9.115 9.025 0.090 RESID 56 (L): N 131.208 131.208 128.917 2.291 RESID 56 (L): HA 4.667 4.667 4.659 0.008 RESID 56 (L): C 174.063 174.063 174.082 -0.019 RESID 56 (L): CA 53.795 53.795 53.645 0.150 RESID 56 (L): CB 42.256 42.256 44.495 -2.239 RESID 56 (L): H 9.014 9.014 8.473 0.541 RESID 57 (D): N 128.415 128.415 127.582 0.833 RESID 57 (D): HA 4.783 4.783 4.845 -0.062 RESID 57 (D): C 176.341 176.341 175.943 0.398 RESID 57 (D): CA 52.988 52.988 52.855 0.133 RESID 57 (D): CB 41.837 41.837 42.640 -0.803 RESID 57 (D): H 8.657 8.657 8.591 0.066 RESID 58 (T): N 114.950 114.950 116.693 -1.743 RESID 58 (T): HA 4.425 4.425 4.202 0.223 RESID 58 (T): C 172.734 172.734 174.223 -1.489 RESID 58 (T): CA 61.488 61.488 61.318 0.170 RESID 58 (T): CB 71.398 71.398 69.702 1.696 RESID 58 (T): H 7.369 7.369 7.908 -0.539 RESID 59 (A): N 123.940 123.940 121.916 2.024 RESID 59 (A): HA 4.764 4.764 4.392 0.372 RESID 59 (A): C 179.480 179.480 178.021 1.459 RESID 59 (A): CA 51.422 51.422 52.153 -0.731 RESID 59 (A): CB 20.796 20.796 19.383 1.413 RESID 59 (A): H 8.329 8.329 8.164 0.165 RESID 60 (G): N 112.527 112.527 108.750 3.777 RESID 60 (G): C 174.938 174.938 174.557 0.381 RESID 60 (G): CA 46.057 46.057 45.691 0.366 RESID 60 (G): H 9.397 9.397 8.800 0.597 RESID 61 (Q): N 120.877 120.877 119.499 1.378 RESID 61 (Q): HA 4.422 4.422 4.379 0.043 RESID 61 (Q): C 176.298 176.298 176.075 0.223 RESID 61 (Q): CA 56.355 56.355 55.148 1.208 RESID 61 (Q): CB 29.438 29.438 29.681 -0.243 RESID 61 (Q): H 8.237 8.237 7.692 0.545 RESID 62 (E): N 123.751 123.751 118.029 5.722 RESID 62 (E): HA 4.208 4.208 4.043 0.165 RESID 62 (E): C 177.032 177.032 175.576 1.456 RESID 62 (E): CA 57.801 57.801 57.298 0.503 RESID 62 (E): CB 29.834 29.834 29.767 0.067 RESID 62 (E): H 8.738 8.738 8.601 0.137 RESID 63 (E): N 121.861 121.861 120.238 1.623 RESID 63 (E): HA 4.228 4.228 4.512 -0.284 RESID 63 (E): C 176.145 176.145 175.282 0.863 RESID 63 (E): CA 57.026 57.026 55.768 1.258 RESID 63 (E): CB 30.231 30.231 29.519 0.712 RESID 63 (E): H 8.607 8.607 8.386 0.221 RESID 64 (Y): N 121.801 121.801 121.286 0.515 RESID 64 (Y): HA 4.587 4.587 4.544 0.043 RESID 64 (Y): C 175.965 175.965 175.947 0.018 RESID 64 (Y): CA 58.160 58.160 57.535 0.625 RESID 64 (Y): CB 38.288 38.288 38.626 -0.338 RESID 64 (Y): H 8.225 8.225 8.062 0.163 RESID 65 (S): N 120.137 120.137 122.906 -2.769 RESID 65 (S): HA 4.269 4.269 4.426 -0.157 RESID 65 (S): C 174.912 174.912 175.613 -0.701 RESID 65 (S): CA 58.755 58.755 58.921 -0.166 RESID 65 (S): CB 63.755 63.755 64.701 -0.946 RESID 65 (S): H 7.884 7.884 8.960 -1.076 RESID 66 (A): N 127.848 127.848 126.905 0.943 RESID 66 (A): HA 4.193 4.193 4.102 0.091 RESID 66 (A): C 179.820 179.820 179.715 0.105 RESID 66 (A): CA 54.595 54.595 55.028 -0.433 RESID 66 (A): CB 18.264 18.264 18.256 0.008 RESID 66 (A): H 8.706 8.706 8.617 0.089 RESID 67 (M): N 118.448 118.448 116.433 2.015 RESID 67 (M): HA 4.271 4.271 3.772 0.499 RESID 67 (M): C 177.098 177.098 177.660 -0.562 RESID 67 (M): CA 56.915 56.915 58.337 -1.422 RESID 67 (M): CB 32.031 32.031 31.748 0.283 RESID 67 (M): H 8.007 8.007 8.152 -0.145 RESID 68 (R): N 121.351 121.351 119.344 2.007 RESID 68 (R): HA 3.793 3.793 4.060 -0.267 RESID 68 (R): C 177.730 177.730 178.723 -0.993 RESID 68 (R): CA 59.093 59.093 59.776 -0.683 RESID 68 (R): CB 30.118 30.118 29.446 0.672 RESID 68 (R): H 7.761 7.761 8.258 -0.497 RESID 69 (D): N 119.938 119.938 117.515 2.423 RESID 69 (D): HA 4.286 4.286 4.414 -0.128 RESID 69 (D): C 177.998 177.998 178.357 -0.359 RESID 69 (D): CA 57.555 57.555 57.482 0.073 RESID 69 (D): CB 40.401 40.401 40.712 -0.311 RESID 69 (D): H 8.077 8.077 8.069 0.008 RESID 70 (Q): N 119.151 119.151 119.547 -0.396 RESID 70 (Q): HA 4.050 4.050 4.065 -0.015 RESID 70 (Q): C 178.837 178.837 178.022 0.815 RESID 70 (Q): CA 58.920 58.920 58.053 0.867 RESID 70 (Q): CB 28.063 28.063 27.802 0.261 RESID 70 (Q): H 7.789 7.789 7.208 0.581 RESID 71 (Y): N 119.847 119.847 118.987 0.860 RESID 71 (Y): HA 4.548 4.548 4.488 0.060 RESID 71 (Y): C 178.680 178.680 178.593 0.087 RESID 71 (Y): CA 58.785 58.785 59.410 -0.625 RESID 71 (Y): CB 36.986 36.986 38.168 -1.182 RESID 71 (Y): H 8.131 8.131 7.983 0.148 RESID 72 (M): N 119.987 119.987 118.007 1.980 RESID 72 (M): HA 4.402 4.402 4.418 -0.016 RESID 72 (M): C 177.008 177.008 179.074 -2.066 RESID 72 (M): CA 59.028 59.028 60.074 -1.046 RESID 72 (M): CB 32.709 32.709 32.489 0.220 RESID 72 (M): H 8.380 8.380 8.680 -0.300 RESID 73 (R): N 117.792 117.792 115.226 2.566 RESID 73 (R): HA 3.914 3.914 4.190 -0.276 RESID 73 (R): C 178.169 178.169 177.582 0.587 RESID 73 (R): CA 59.493 59.493 58.683 0.810 RESID 73 (R): CB 30.100 30.100 30.321 -0.221 RESID 73 (R): H 7.992 7.992 7.801 0.191 RESID 74 (T): N 110.012 110.012 107.632 2.380 RESID 74 (T): HA 4.242 4.242 4.442 -0.200 RESID 74 (T): C 175.640 175.640 174.941 0.699 RESID 74 (T): CA 62.863 62.863 61.811 1.052 RESID 74 (T): CB 69.808 69.808 70.205 -0.397 RESID 74 (T): H 7.718 7.718 7.612 0.106 RESID 75 (G): N 109.297 109.297 109.711 -0.414 RESID 75 (G): C 172.419 172.419 174.269 -1.850 RESID 75 (G): CA 46.504 46.504 44.064 2.440 RESID 75 (G): H 7.852 7.852 7.680 0.172 RESID 76 (E): N 122.399 122.399 123.928 -1.529 RESID 76 (E): HA 4.523 4.523 4.091 0.432 RESID 76 (E): C 176.409 176.409 176.157 0.252 RESID 76 (E): CA 56.469 56.469 58.505 -2.036 RESID 76 (E): CB 32.049 32.049 30.365 1.684 RESID 76 (E): H 8.879 8.879 8.589 0.290 RESID 77 (G): N 102.282 102.282 103.629 -1.347 RESID 77 (G): C 170.803 170.803 171.712 -0.909 RESID 77 (G): CA 45.453 45.453 44.733 0.720 RESID 77 (G): H 7.192 7.192 7.258 -0.066 RESID 78 (F): N 122.648 122.648 116.746 5.902 RESID 78 (F): HA 5.448 5.448 5.315 0.133 RESID 78 (F): C 173.734 173.734 173.996 -0.262 RESID 78 (F): CA 57.065 57.065 57.089 -0.024 RESID 78 (F): CB 42.997 42.997 43.977 -0.980 RESID 78 (F): H 8.224 8.224 8.134 0.090 RESID 79 (L): N 127.298 127.298 123.168 4.130 RESID 79 (L): HA 4.690 4.690 5.271 -0.581 RESID 79 (L): C 174.690 174.690 175.303 -0.613 RESID 79 (L): CA 53.981 53.981 53.906 0.075 RESID 79 (L): CB 43.058 43.058 46.208 -3.150 RESID 79 (L): H 9.189 9.189 8.473 0.716 RESID 80 (C): N 125.581 125.581 126.185 -0.604 RESID 80 (C): HA 4.689 4.689 4.632 0.057 RESID 80 (C): C 172.664 172.664 173.817 -1.153 RESID 80 (C): CA 57.767 57.767 58.128 -0.361 RESID 80 (C): CB 27.397 27.397 27.000 0.397 RESID 80 (C): H 8.720 8.720 9.350 -0.630 RESID 81 (V): N 127.252 127.252 127.938 -0.686 RESID 81 (V): HA 4.983 4.983 4.577 0.406 RESID 81 (V): C 175.119 175.119 174.978 0.141 RESID 81 (V): CA 61.275 61.275 61.816 -0.541 RESID 81 (V): CB 33.407 33.407 32.075 1.332 RESID 81 (V): H 9.028 9.028 8.376 0.652 RESID 82 (F): N 125.157 125.157 125.616 -0.459 RESID 82 (F): HA 4.992 4.992 5.444 -0.452 RESID 82 (F): C 171.162 171.162 173.534 -2.372 RESID 82 (F): CA 55.349 55.349 54.388 0.961 RESID 82 (F): CB 40.430 40.430 42.307 -1.877 RESID 82 (F): H 9.306 9.306 8.463 0.843 RESID 83 (A): N 122.321 122.321 124.779 -2.458 RESID 83 (A): HA 5.082 5.082 4.803 0.279 RESID 83 (A): C 179.267 179.267 179.141 0.126 RESID 83 (A): CA 49.635 49.635 49.817 -0.182 RESID 83 (A): CB 21.739 21.739 19.741 1.998 RESID 83 (A): H 8.692 8.692 8.093 0.599 RESID 84 (I): N 114.459 114.459 121.136 -6.677 RESID 84 (I): HA 4.054 4.054 3.652 0.402 RESID 84 (I): C 174.164 174.164 176.668 -2.504 RESID 84 (I): CA 63.169 63.169 64.528 -1.359 RESID 84 (I): CB 38.174 38.174 37.448 0.726 RESID 84 (I): H 8.461 8.461 7.734 0.727 RESID 85 (N): N 118.240 118.240 117.869 0.371 RESID 85 (N): HA 5.049 5.049 4.577 0.472 RESID 85 (N): C 174.583 174.583 174.795 -0.212 RESID 85 (N): CA 52.161 52.161 54.992 -2.831 RESID 85 (N): CB 38.132 38.132 38.649 -0.517 RESID 85 (N): H 7.906 7.906 8.472 -0.566 RESID 86 (N): N 120.345 120.345 117.768 2.577 RESID 86 (N): HA 5.080 5.080 4.957 0.122 RESID 86 (N): C 175.090 175.090 175.646 -0.556 RESID 86 (N): CA 52.041 52.041 52.685 -0.644 RESID 86 (N): CB 39.203 39.203 39.733 -0.530 RESID 86 (N): H 7.931 7.931 7.644 0.287 RESID 87 (T): N 125.665 125.665 121.229 4.436 RESID 87 (T): HA 3.772 3.772 4.196 -0.424 RESID 87 (T): C 176.012 176.012 175.972 0.040 RESID 87 (T): CA 66.753 66.753 66.108 0.645 RESID 87 (T): CB 68.400 68.400 69.087 -0.687 RESID 87 (T): H 9.272 9.272 8.803 0.469 RESID 88 (K): N 125.404 125.404 120.982 4.422 RESID 88 (K): HA 4.186 4.186 3.976 0.210 RESID 88 (K): C 178.027 178.027 178.435 -0.408 RESID 88 (K): CA 59.359 59.359 59.862 -0.503 RESID 88 (K): CB 31.292 31.292 31.797 -0.506 RESID 88 (K): H 8.456 8.456 8.482 -0.026 RESID 89 (S): N 115.491 115.491 113.474 2.017 RESID 89 (S): HA 4.188 4.188 4.570 -0.382 RESID 89 (S): C 175.751 175.751 176.270 -0.519 RESID 89 (S): CA 61.751 61.751 60.982 0.769 RESID 89 (S): CB 63.530 63.530 63.041 0.488 RESID 89 (S): H 7.970 7.970 8.471 -0.501 RESID 90 (F): N 125.899 125.899 121.260 4.639 RESID 90 (F): HA 4.037 4.037 4.119 -0.082 RESID 90 (F): C 177.267 177.267 176.687 0.580 RESID 90 (F): CA 59.688 59.688 59.896 -0.208 RESID 90 (F): CB 40.175 40.175 39.160 1.015 RESID 90 (F): H 7.419 7.419 7.847 -0.428 RESID 91 (E): N 122.834 122.834 118.381 4.453 RESID 91 (E): HA 3.787 3.787 3.746 0.041 RESID 91 (E): C 179.628 179.628 178.092 1.536 RESID 91 (E): CA 59.004 59.004 59.585 -0.581 RESID 91 (E): CB 29.261 29.261 29.407 -0.146 RESID 91 (E): H 8.449 8.449 7.548 0.901 RESID 92 (D): N 118.617 118.617 119.991 -1.374 RESID 92 (D): HA 4.553 4.553 4.303 0.250 RESID 92 (D): C 177.582 177.582 178.547 -0.965 RESID 92 (D): CA 56.171 56.171 56.830 -0.659 RESID 92 (D): CB 41.184 41.184 40.152 1.032 RESID 92 (D): H 8.492 8.492 7.820 0.672 RESID 93 (I): N 121.939 121.939 117.852 4.087 RESID 93 (I): HA 3.954 3.954 4.057 -0.103 RESID 93 (I): C 177.442 177.442 177.813 -0.371 RESID 93 (I): CA 62.370 62.370 62.491 -0.121 RESID 93 (I): CB 34.570 34.570 36.269 -1.699 RESID 93 (I): H 7.583 7.583 7.484 0.099 RESID 94 (H): N 118.387 118.387 119.797 -1.410 RESID 94 (H): HA 4.273 4.273 4.539 -0.266 RESID 94 (H): C 177.345 177.345 177.533 -0.188 RESID 94 (H): CA 60.090 60.090 59.523 0.567 RESID 94 (H): CB 30.512 30.512 30.294 0.218 RESID 94 (H): H 7.799 7.799 7.331 0.468 RESID 95 (Q): N 117.673 117.673 119.036 -1.363 RESID 95 (Q): HA 3.941 3.941 3.844 0.097 RESID 95 (Q): C 179.155 179.155 178.368 0.787 RESID 95 (Q): CA 58.371 58.371 58.341 0.030 RESID 95 (Q): CB 27.807 27.807 27.717 0.090 RESID 95 (Q): H 7.468 7.468 7.680 -0.212 RESID 96 (Y): N 120.407 120.407 120.752 -0.345 RESID 96 (Y): HA 4.064 4.064 4.194 -0.130 RESID 96 (Y): C 177.660 177.660 177.920 -0.260 RESID 96 (Y): CA 62.847 62.847 60.567 2.280 RESID 96 (Y): CB 37.795 37.795 38.173 -0.378 RESID 96 (Y): H 7.600 7.600 8.450 -0.850 RESID 97 (R): N 119.974 119.974 119.526 0.448 RESID 97 (R): HA 3.616 3.616 3.832 -0.216 RESID 97 (R): C 177.618 177.618 178.161 -0.543 RESID 97 (R): CA 59.938 59.938 59.498 0.440 RESID 97 (R): CB 28.599 28.599 29.780 -1.181 RESID 97 (R): H 8.395 8.395 7.648 0.747 RESID 98 (E): N 118.351 118.351 117.203 1.148 RESID 98 (E): HA 3.781 3.781 3.817 -0.036 RESID 98 (E): C 178.982 178.982 178.562 0.420 RESID 98 (E): CA 58.900 58.900 59.250 -0.350 RESID 98 (E): CB 29.435 29.435 29.039 0.396 RESID 98 (E): H 7.970 7.970 7.690 0.280 RESID 99 (Q): N 121.350 121.350 119.058 2.292 RESID 99 (Q): HA 3.946 3.946 4.092 -0.146 RESID 99 (Q): C 177.701 177.701 177.886 -0.185 RESID 99 (Q): CA 59.037 59.037 58.428 0.609 RESID 99 (Q): CB 27.938 27.938 28.508 -0.570 RESID 99 (Q): H 7.907 7.907 7.522 0.385 RESID 100 (I): N 121.310 121.310 122.363 -1.053 RESID 100 (I): HA 3.177 3.177 3.368 -0.191 RESID 100 (I): C 177.199 177.199 178.373 -1.174 RESID 100 (I): CA 65.682 65.682 65.272 0.410 RESID 100 (I): CB 37.874 37.874 37.495 0.379 RESID 100 (I): H 7.920 7.920 7.565 0.355 RESID 101 (K): N 118.584 118.584 118.245 0.339 RESID 101 (K): HA 3.951 3.951 4.048 -0.097 RESID 101 (K): C 179.476 179.476 179.024 0.452 RESID 101 (K): CA 59.571 59.571 59.147 0.424 RESID 101 (K): CB 32.227 32.227 31.721 0.506 RESID 101 (K): H 7.782 7.782 7.726 0.056 RESID 102 (R): N 119.152 119.152 119.628 -0.476 RESID 102 (R): HA 4.082 4.082 4.091 -0.009 RESID 102 (R): C 179.582 179.582 178.573 1.009 RESID 102 (R): CA 58.946 58.946 58.941 0.005 RESID 102 (R): CB 30.097 30.097 30.236 -0.139 RESID 102 (R): H 7.777 7.777 7.323 0.454 RESID 103 (V): N 119.544 119.544 118.885 0.659 RESID 103 (V): HA 3.837 3.837 3.875 -0.038 RESID 103 (V): C 177.919 177.919 177.649 0.270 RESID 103 (V): CA 65.393 65.393 65.021 0.372 RESID 103 (V): CB 31.599 31.599 32.218 -0.619 RESID 103 (V): H 8.282 8.282 8.245 0.037 RESID 104 (K): N 117.592 117.592 118.787 -1.195 RESID 104 (K): HA 4.269 4.269 4.279 -0.010 RESID 104 (K): C 175.878 175.878 176.592 -0.714 RESID 104 (K): CA 54.797 54.797 56.993 -2.196 RESID 104 (K): CB 30.687 30.687 32.891 -2.204 RESID 104 (K): H 8.117 8.117 8.512 -0.395 RESID 105 (D): N 122.118 122.118 117.692 4.426 RESID 105 (D): HA 4.306 4.306 4.361 -0.055 RESID 105 (D): C 174.496 174.496 175.039 -0.543 RESID 105 (D): CA 54.442 54.442 55.237 -0.795 RESID 105 (D): CB 39.792 39.792 39.442 0.350 RESID 105 (D): H 7.958 7.958 7.959 -0.001 RESID 106 (S): N 110.372 110.372 113.219 -2.847 RESID 106 (S): HA 4.565 4.565 4.751 -0.186 RESID 106 (S): C 172.985 172.985 172.678 0.307 RESID 106 (S): CA 56.779 56.779 57.163 -0.384 RESID 106 (S): CB 65.259 65.259 65.307 -0.048 RESID 106 (S): H 7.539 7.539 7.766 -0.227 RESID 107 (D): N 123.301 123.301 119.347 3.954 RESID 107 (D): HA 4.665 4.665 4.674 -0.009 RESID 107 (D): C 176.066 176.066 175.768 0.298 RESID 107 (D): CA 54.267 54.267 55.149 -0.882 RESID 107 (D): CB 41.837 41.837 42.040 -0.203 RESID 107 (D): H 8.385 8.385 8.509 -0.124 RESID 108 (D): N 122.347 122.347 121.152 1.195 RESID 108 (D): HA 4.882 4.882 4.612 0.270 RESID 108 (D): C 174.386 174.386 175.296 -0.910 RESID 108 (D): CA 53.143 53.143 54.349 -1.206 RESID 108 (D): CB 41.323 41.323 40.315 1.008 RESID 108 (D): H 8.404 8.404 8.183 0.221 RESID 109 (V): N 123.609 123.609 119.163 4.446 RESID 109 (V): HA 4.337 4.337 4.432 -0.095 RESID 109 (V): CA 58.984 58.984 57.848 1.136 RESID 109 (V): CB 34.932 34.932 33.067 1.865 RESID 109 (V): H 7.649 7.649 7.572 0.077 RESID 110 (P): HA 4.430 4.430 4.711 -0.281 RESID 110 (P): C 175.942 175.942 176.022 -0.080 RESID 110 (P): CA 63.872 63.872 62.808 1.064 RESID 110 (P): CB 32.120 32.120 30.850 1.270 RESID 111 (M): N 124.020 124.020 120.390 3.630 RESID 111 (M): HA 5.777 5.777 5.405 0.372 RESID 111 (M): C 173.737 173.737 173.888 -0.151 RESID 111 (M): CA 55.094 55.094 54.908 0.186 RESID 111 (M): CB 37.889 37.889 37.150 0.739 RESID 111 (M): H 8.274 8.274 7.966 0.308 RESID 112 (V): N 118.747 118.747 116.155 2.592 RESID 112 (V): HA 4.341 4.341 4.596 -0.255 RESID 112 (V): C 173.171 173.171 173.568 -0.397 RESID 112 (V): CA 60.943 60.943 60.377 0.566 RESID 112 (V): CB 37.030 37.030 36.716 0.314 RESID 112 (V): H 8.119 8.119 8.827 -0.708 RESID 113 (L): N 129.931 129.931 127.199 2.732 RESID 113 (L): HA 5.157 5.157 5.197 -0.040 RESID 113 (L): C 173.496 173.496 174.974 -1.478 RESID 113 (L): CA 53.828 53.828 53.489 0.339 RESID 113 (L): CB 43.876 43.876 43.851 0.025 RESID 113 (L): H 8.918 8.918 8.102 0.816 RESID 114 (V): N 129.371 129.371 126.868 2.503 RESID 114 (V): HA 5.117 5.117 5.068 0.049 RESID 114 (V): C 173.667 173.667 175.578 -1.911 RESID 114 (V): CA 60.124 60.124 60.079 0.045 RESID 114 (V): CB 35.225 35.225 34.160 1.065 RESID 114 (V): H 9.173 9.173 9.068 0.105 RESID 115 (G): N 115.789 115.789 112.089 3.700 RESID 115 (G): C 171.603 171.603 173.472 -1.869 RESID 115 (G): CA 45.256 45.256 43.371 1.885 RESID 115 (G): H 8.046 8.046 8.488 -0.442 RESID 116 (N): N 122.349 122.349 122.781 -0.432 RESID 116 (N): HA 5.620 5.620 4.478 1.142 RESID 116 (N): C 174.732 174.732 175.322 -0.590 RESID 116 (N): CA 51.492 51.492 54.077 -2.585 RESID 116 (N): CB 41.323 41.323 39.667 1.656 RESID 116 (N): H 8.756 8.756 7.589 1.167 RESID 117 (K): N 113.297 113.297 118.882 -5.585 RESID 117 (K): HA 4.280 4.280 3.909 0.371 RESID 117 (K): C 177.324 177.324 174.780 2.544 RESID 117 (K): CA 57.273 57.273 57.263 0.010 RESID 117 (K): CB 29.775 29.775 30.173 -0.398 RESID 117 (K): H 7.342 7.342 8.744 -1.402 RESID 118 (C): N 115.340 115.340 119.033 -3.693 RESID 118 (C): HA 4.292 4.292 4.492 -0.200 RESID 118 (C): C 173.325 173.325 174.426 -1.101 RESID 118 (C): CA 60.698 60.698 57.822 2.877 RESID 118 (C): CB 26.387 26.387 27.108 -0.721 RESID 118 (C): H 8.763 8.763 7.902 0.861 RESID 119 (D): N 118.603 118.603 119.036 -0.433 RESID 119 (D): HA 4.476 4.476 4.546 -0.070 RESID 119 (D): C 175.464 175.464 175.652 -0.188 RESID 119 (D): CA 53.951 53.951 54.464 -0.513 RESID 119 (D): CB 41.323 41.323 39.837 1.486 RESID 119 (D): H 8.613 8.613 8.193 0.420 RESID 120 (L): N 122.098 122.098 119.225 2.873 RESID 120 (L): HA 4.241 4.241 4.499 -0.258 RESID 120 (L): C 176.420 176.420 176.654 -0.234 RESID 120 (L): CA 54.723 54.723 54.667 0.056 RESID 120 (L): CB 41.837 41.837 42.793 -0.956 RESID 120 (L): H 7.802 7.802 7.330 0.472 RESID 121 (A): N 123.959 123.959 124.935 -0.976 RESID 121 (A): HA 4.214 4.214 4.363 -0.149 RESID 121 (A): C 178.717 178.717 176.542 2.175 RESID 121 (A): CA 53.179 53.179 51.836 1.343 RESID 121 (A): CB 18.871 18.871 17.466 1.405 RESID 121 (A): H 8.160 8.160 8.510 -0.350 RESID 122 (A): N 123.078 123.078 123.594 -0.516 RESID 122 (A): HA 4.524 4.524 4.454 0.070 RESID 122 (A): C 175.272 175.272 174.926 0.346 RESID 122 (A): CA 51.259 51.259 51.725 -0.466 RESID 122 (A): CB 17.623 17.623 20.220 -2.597 RESID 122 (A): H 7.698 7.698 7.587 0.111 RESID 123 (R): N 121.454 121.454 123.161 -1.707 RESID 123 (R): HA 4.093 4.093 4.447 -0.354 RESID 123 (R): C 176.271 176.271 175.727 0.544 RESID 123 (R): CA 55.596 55.596 55.613 -0.017 RESID 123 (R): CB 32.696 32.696 30.764 1.932 RESID 123 (R): H 7.992 7.992 8.176 -0.184 RESID 124 (T): N 115.617 115.617 117.971 -2.354 RESID 124 (T): HA 4.564 4.564 4.333 0.231 RESID 124 (T): C 174.119 174.119 175.524 -1.405 RESID 124 (T): CA 61.746 61.746 63.728 -1.982 RESID 124 (T): CB 69.094 69.094 69.392 -0.298 RESID 124 (T): H 9.145 9.145 8.362 0.783 RESID 125 (V): N 125.688 125.688 124.920 0.768 RESID 125 (V): HA 4.015 4.015 3.981 0.034 RESID 125 (V): C 175.658 175.658 174.948 0.710 RESID 125 (V): CA 61.373 61.373 61.922 -0.549 RESID 125 (V): CB 33.147 33.147 31.333 1.814 RESID 125 (V): H 7.618 7.618 7.927 -0.309 RESID 126 (E): N 128.319 128.319 127.550 0.769 RESID 126 (E): HA 4.228 4.228 4.125 0.103 RESID 126 (E): C 177.986 177.986 177.058 0.928 RESID 126 (E): CA 56.323 56.323 56.533 -0.210 RESID 126 (E): CB 30.158 30.158 30.039 0.119 RESID 126 (E): H 8.727 8.727 8.305 0.422 RESID 127 (S): N 122.970 122.970 117.309 5.661 RESID 127 (S): HA 4.074 4.074 4.055 0.019 RESID 127 (S): C 176.633 176.633 176.438 0.195 RESID 127 (S): CA 62.598 62.598 61.726 0.872 RESID 127 (S): CB 62.511 62.511 63.014 -0.503 RESID 127 (S): H 9.421 9.421 8.713 0.708 RESID 128 (R): N 119.141 119.141 121.067 -1.926 RESID 128 (R): HA 4.028 4.028 3.972 0.056 RESID 128 (R): C 177.739 177.739 178.161 -0.422 RESID 128 (R): CA 58.785 58.785 59.217 -0.432 RESID 128 (R): CB 29.752 29.752 29.164 0.588 RESID 128 (R): H 8.675 8.675 8.484 0.191 RESID 129 (Q): N 118.050 118.050 117.380 0.670 RESID 129 (Q): HA 4.091 4.091 3.946 0.145 RESID 129 (Q): C 179.009 179.009 177.689 1.320 RESID 129 (Q): CA 58.389 58.389 59.362 -0.973 RESID 129 (Q): CB 28.916 28.916 28.129 0.787 RESID 129 (Q): H 6.796 6.796 8.500 -1.704 RESID 130 (A): N 124.769 124.769 121.222 3.547 RESID 130 (A): HA 3.933 3.933 3.456 0.477 RESID 130 (A): C 178.155 178.155 179.599 -1.444 RESID 130 (A): CA 54.760 54.760 54.554 0.206 RESID 130 (A): CB 18.546 18.546 17.822 0.724 RESID 130 (A): H 7.017 7.017 7.220 -0.203 RESID 131 (Q): N 119.215 119.215 117.866 1.349 RESID 131 (Q): HA 3.720 3.720 3.783 -0.063 RESID 131 (Q): C 179.387 179.387 178.272 1.115 RESID 131 (Q): CA 58.815 58.815 59.459 -0.644 RESID 131 (Q): CB 28.503 28.503 28.565 -0.062 RESID 131 (Q): H 8.602 8.602 8.323 0.279 RESID 132 (D): N 121.298 121.298 121.224 0.074 RESID 132 (D): HA 4.371 4.371 4.343 0.028 RESID 132 (D): C 178.855 178.855 178.620 0.235 RESID 132 (D): CA 57.425 57.425 57.590 -0.166 RESID 132 (D): CB 40.860 40.860 40.697 0.163 RESID 132 (D): H 8.203 8.203 8.345 -0.142 RESID 133 (L): N 124.786 124.786 120.371 4.415 RESID 133 (L): HA 3.888 3.888 3.988 -0.100 RESID 133 (L): C 178.953 178.953 178.343 0.610 RESID 133 (L): CA 57.827 57.827 57.979 -0.152 RESID 133 (L): CB 41.837 41.837 41.254 0.583 RESID 133 (L): H 7.485 7.485 7.428 0.057 RESID 134 (A): N 123.038 123.038 121.424 1.614 RESID 134 (A): HA 3.783 3.783 3.811 -0.028 RESID 134 (A): C 179.902 179.902 179.253 0.649 RESID 134 (A): CA 55.832 55.832 55.150 0.682 RESID 134 (A): CB 18.120 18.120 18.342 -0.222 RESID 134 (A): H 8.426 8.426 7.713 0.713 RESID 135 (R): N 119.537 119.537 118.552 0.985 RESID 135 (R): HA 4.194 4.194 4.009 0.185 RESID 135 (R): C 180.037 180.037 178.531 1.506 RESID 135 (R): CA 59.331 59.331 59.248 0.083 RESID 135 (R): CB 29.864 29.864 30.194 -0.330 RESID 135 (R): H 8.459 8.459 8.571 -0.112 RESID 136 (S): N 118.958 118.958 113.746 5.212 RESID 136 (S): HA 4.277 4.277 4.323 -0.046 RESID 136 (S): C 176.127 176.127 176.056 0.071 RESID 136 (S): CA 61.509 61.509 60.716 0.793 RESID 136 (S): CB 62.529 62.529 63.283 -0.754 RESID 136 (S): H 7.944 7.944 7.736 0.208 RESID 137 (Y): N 121.309 121.309 119.505 1.804 RESID 137 (Y): HA 4.907 4.907 4.539 0.368 RESID 137 (Y): C 176.279 176.279 176.324 -0.045 RESID 137 (Y): CA 54.737 54.737 56.833 -2.096 RESID 137 (Y): CB 38.830 38.830 38.917 -0.087 RESID 137 (Y): H 7.623 7.623 7.389 0.234 RESID 138 (G): N 112.193 112.193 107.614 4.579 RESID 138 (G): C 175.077 175.077 174.420 0.657 RESID 138 (G): CA 46.439 46.439 45.291 1.149 RESID 138 (G): H 8.328 8.328 7.808 0.520 RESID 139 (I): N 114.227 114.227 116.142 -1.915 RESID 139 (I): HA 5.241 5.241 4.858 0.383 RESID 139 (I): CA 58.420 58.420 57.769 0.651 RESID 139 (I): CB 38.543 38.543 39.002 -0.459 RESID 139 (I): H 8.059 8.059 7.496 0.563 RESID 140 (P): HA 4.627 4.627 4.509 0.118 RESID 140 (P): C 174.570 174.570 175.275 -0.705 RESID 140 (P): CA 62.362 62.362 62.464 -0.102 RESID 140 (P): CB 33.057 33.057 32.532 0.525 RESID 141 (Y): N 121.135 121.135 121.789 -0.654 RESID 141 (Y): HA 5.997 5.997 5.475 0.522 RESID 141 (Y): C 174.492 174.492 174.710 -0.218 RESID 141 (Y): CA 54.912 54.912 56.332 -1.420 RESID 141 (Y): CB 40.972 40.972 40.547 0.425 RESID 141 (Y): H 8.252 8.252 8.360 -0.108 RESID 142 (I): N 131.362 131.362 127.033 4.329 RESID 142 (I): HA 3.948 3.948 4.177 -0.229 RESID 142 (I): C 172.977 172.977 174.149 -1.172 RESID 142 (I): CA 59.383 59.383 59.624 -0.241 RESID 142 (I): CB 42.260 42.260 41.517 0.743 RESID 142 (I): H 8.495 8.495 8.205 0.290 RESID 143 (E): N 125.874 125.874 123.394 2.480 RESID 143 (E): HA 4.788 4.788 4.392 0.396 RESID 143 (E): C 176.128 176.128 175.464 0.664 RESID 143 (E): CA 55.647 55.647 55.401 0.246 RESID 143 (E): CB 29.727 29.727 31.845 -2.118 RESID 143 (E): H 7.827 7.827 8.509 -0.682 RESID 144 (T): N 113.629 113.629 112.847 0.782 RESID 144 (T): HA 5.081 5.081 5.139 -0.058 RESID 144 (T): C 176.136 176.136 172.797 3.339 RESID 144 (T): CA 59.464 59.464 60.110 -0.646 RESID 144 (T): CB 73.639 73.639 71.247 2.392 RESID 144 (T): H 8.800 8.800 8.086 0.714 RESID 145 (S): N 113.706 113.706 114.787 -1.081 RESID 145 (S): HA 4.883 4.883 4.762 0.121 RESID 145 (S): C 175.707 175.707 174.016 1.691 RESID 145 (S): CA 57.438 57.438 57.458 -0.020 RESID 145 (S): CB 64.470 64.470 65.635 -1.165 RESID 145 (S): H 8.807 8.807 8.007 0.800 RESID 146 (A): N 133.500 133.500 129.462 4.038 RESID 146 (A): HA 3.890 3.890 4.118 -0.228 RESID 146 (A): C 175.632 175.632 178.104 -2.472 RESID 146 (A): CA 54.416 54.416 54.647 -0.230 RESID 146 (A): CB 18.605 18.605 18.749 -0.144 RESID 146 (A): H 9.134 9.134 8.722 0.412 RESID 147 (K): N 117.223 117.223 118.214 -0.991 RESID 147 (K): HA 2.616 2.616 3.332 -0.716 RESID 147 (K): C 177.045 177.045 177.628 -0.583 RESID 147 (K): CA 58.119 58.119 58.827 -0.708 RESID 147 (K): CB 33.956 33.956 32.258 1.698 RESID 147 (K): H 7.042 7.042 8.381 -1.339 RESID 148 (T): N 107.404 107.404 108.576 -1.172 RESID 148 (T): HA 4.157 4.157 4.068 0.089 RESID 148 (T): C 175.979 175.979 174.744 1.235 RESID 148 (T): CA 61.489 61.489 62.477 -0.989 RESID 148 (T): CB 69.911 69.911 69.359 0.552 RESID 148 (T): H 7.721 7.721 7.816 -0.095 RESID 149 (R): N 119.268 119.268 120.204 -0.936 RESID 149 (R): HA 3.476 3.476 3.951 -0.475 RESID 149 (R): C 175.481 175.481 173.913 1.568 RESID 149 (R): CA 59.653 59.653 56.823 2.830 RESID 149 (R): CB 30.445 30.445 28.358 2.087 RESID 149 (R): H 7.814 7.814 7.923 -0.109 RESID 150 (Q): N 125.391 125.391 122.177 3.214 RESID 150 (Q): HA 4.065 4.065 4.494 -0.429 RESID 150 (Q): C 177.007 177.007 175.991 1.016 RESID 150 (Q): CA 57.433 57.433 55.010 2.423 RESID 150 (Q): CB 28.472 28.472 30.975 -2.503 RESID 150 (Q): H 7.833 7.833 7.620 0.213 RESID 151 (G): N 116.380 116.380 113.958 2.422 RESID 151 (G): C 173.581 173.581 174.979 -1.398 RESID 151 (G): CA 46.945 46.945 46.557 0.388 RESID 151 (G): H 8.936 8.936 9.048 -0.112 RESID 152 (V): N 121.822 121.822 115.529 6.293 RESID 152 (V): HA 3.221 3.221 3.517 -0.296 RESID 152 (V): C 177.006 177.006 177.131 -0.125 RESID 152 (V): CA 68.314 68.314 64.944 3.370 RESID 152 (V): CB 31.473 31.473 31.758 -0.284 RESID 152 (V): H 7.099 7.099 7.968 -0.869 RESID 153 (E): N 118.087 118.087 119.645 -1.558 RESID 153 (E): HA 3.305 3.305 4.011 -0.706 RESID 153 (E): C 177.163 177.163 178.183 -1.020 RESID 153 (E): CA 60.407 60.407 59.154 1.253 RESID 153 (E): CB 28.787 28.787 28.851 -0.064 RESID 153 (E): H 8.271 8.271 8.701 -0.430 RESID 154 (D): N 117.624 117.624 120.329 -2.705 RESID 154 (D): HA 4.205 4.205 4.567 -0.362 RESID 154 (D): C 179.366 179.366 178.046 1.320 RESID 154 (D): CA 57.288 57.288 57.365 -0.077 RESID 154 (D): CB 40.040 40.040 40.397 -0.357 RESID 154 (D): H 8.145 8.145 8.278 -0.133 RESID 155 (A): N 125.270 125.270 121.664 3.606 RESID 155 (A): HA 3.749 3.749 4.064 -0.315 RESID 155 (A): C 177.684 177.684 179.536 -1.852 RESID 155 (A): CA 56.295 56.295 54.583 1.712 RESID 155 (A): CB 17.397 17.397 18.424 -1.027 RESID 155 (A): H 8.603 8.603 7.385 1.218 RESID 156 (F): N 113.772 113.772 117.975 -4.203 RESID 156 (F): HA 3.912 3.912 4.133 -0.221 RESID 156 (F): C 177.975 177.975 178.302 -0.327 RESID 156 (F): CA 62.851 62.851 60.868 1.983 RESID 156 (F): CB 39.472 39.472 38.367 1.105 RESID 156 (F): H 7.236 7.236 7.394 -0.158 RESID 157 (Y): N 120.499 120.499 118.318 2.181 RESID 157 (Y): HA 4.355 4.355 4.166 0.189 RESID 157 (Y): C 179.097 179.097 178.022 1.075 RESID 157 (Y): CA 58.309 58.309 60.483 -2.174 RESID 157 (Y): CB 35.012 35.012 37.046 -2.034 RESID 157 (Y): H 9.573 9.573 8.632 0.941 RESID 158 (T): N 118.206 118.206 115.815 2.391 RESID 158 (T): HA 3.903 3.903 3.950 -0.047 RESID 158 (T): C 175.656 175.656 176.537 -0.881 RESID 158 (T): CA 67.484 67.484 66.038 1.446 RESID 158 (T): CB 67.819 67.819 68.069 -0.249 RESID 158 (T): H 8.538 8.538 7.753 0.785 RESID 159 (L): N 122.864 122.864 121.365 1.499 RESID 159 (L): HA 3.871 3.871 4.134 -0.263 RESID 159 (L): C 177.513 177.513 178.102 -0.589 RESID 159 (L): CA 57.991 57.991 58.175 -0.184 RESID 159 (L): CB 40.181 40.181 40.908 -0.727 RESID 159 (L): H 7.232 7.232 7.791 -0.559 RESID 160 (V): N 120.322 120.322 118.624 1.698 RESID 160 (V): HA 3.045 3.045 3.259 -0.214 RESID 160 (V): C 177.474 177.474 178.361 -0.887 RESID 160 (V): CA 67.389 67.389 65.896 1.493 RESID 160 (V): CB 30.944 30.944 30.759 0.185 RESID 160 (V): H 7.517 7.517 7.303 0.214 RESID 161 (R): N 120.151 120.151 119.571 0.580 RESID 161 (R): HA 3.772 3.772 3.891 -0.119 RESID 161 (R): C 179.030 179.030 178.778 0.252 RESID 161 (R): CA 60.935 60.935 60.468 0.467 RESID 161 (R): CB 29.586 29.586 29.906 -0.320 RESID 161 (R): H 8.044 8.044 7.842 0.202 RESID 162 (E): N 119.201 119.201 119.615 -0.414 RESID 162 (E): HA 4.050 4.050 4.129 -0.079 RESID 162 (E): C 179.805 179.805 179.426 0.379 RESID 162 (E): CA 58.867 58.867 59.384 -0.517 RESID 162 (E): CB 30.330 30.330 29.426 0.904 RESID 162 (E): H 8.171 8.171 8.118 0.053 RESID 163 (I): N 123.244 123.244 119.689 3.555 RESID 163 (I): HA 3.583 3.583 3.856 -0.273 RESID 163 (I): C 178.906 178.906 178.341 0.565 RESID 163 (I): CA 66.023 66.023 64.932 1.091 RESID 163 (I): CB 38.204 38.204 37.877 0.327 RESID 163 (I): H 8.174 8.174 7.903 0.271 RESID 164 (R): N 119.842 119.842 119.710 0.132 RESID 164 (R): HA 4.140 4.140 4.087 0.053 RESID 164 (R): C 177.532 177.532 178.627 -1.095 RESID 164 (R): CA 58.944 58.944 59.310 -0.366 RESID 164 (R): CB 31.206 31.206 30.642 0.564 RESID 164 (R): H 8.405 8.405 8.249 0.156 RESID 165 (Q): N 116.762 116.762 115.278 1.484 RESID 165 (Q): HA 4.343 4.343 4.198 0.145 RESID 165 (Q): C 175.218 175.218 176.535 -1.317 RESID 165 (Q): CA 56.100 56.100 57.532 -1.432 RESID 165 (Q): CB 29.236 29.236 29.192 0.044 RESID 165 (Q): H 7.646 7.646 8.078 -0.432 N HA C CA CB H RESID 3 (E): 2.288 0.808 0.060 -2.073 1.229 -0.143 RESID 4 (Y): -2.256 0.486 -0.504 -0.596 0.646 0.433 RESID 5 (K): 0.057 0.584 0.295 -0.371 -0.853 0.303 RESID 6 (L): 0.619 0.548 0.226 -1.317 -0.212 0.376 RESID 7 (V): -2.195 0.492 -1.493 ----- 2.329 0.287 RESID 8 (V): 1.503 0.278 -0.501 -0.832 0.616 0.786 RESID 9 (V): 6.142 0.073 -1.240 -0.142 1.248 0.260 RESID 10 (G): 3.541 ----- -0.268 -0.726 ----- -0.131 RESID 11 (A): -0.052 -0.124 -1.411 0.457 0.090 0.552 RESID 12 (G): -0.221 ----- 2.160 -0.100 ----- -0.181 RESID 13 (G): 6.770 ----- 0.950 2.331 ----- 0.956 RESID 14 (V): -5.582 -0.451 -1.744 2.460 -1.223 -0.345 RESID 15 (G): 0.464 ----- -2.295 -0.886 ----- -0.133 RESID 16 (K): 7.320 -0.570 1.347 2.206 -2.023 0.740 RESID 17 (S): 5.503 -0.145 -0.002 0.700 -1.412 0.810 RESID 18 (A): 3.268 -0.179 3.121 0.999 0.012 1.062 RESID 19 (L): 3.078 -0.367 -1.202 1.090 1.052 1.226 RESID 20 (T): 2.331 -0.477 -0.565 2.229 -0.241 -0.041 RESID 21 (I): 0.012 -0.167 -2.104 -0.748 -0.959 1.561 RESID 22 (Q): 3.293 0.268 0.965 0.100 1.361 0.490 RESID 23 (L): 2.218 -0.235 -0.063 0.755 -1.461 0.275 RESID 24 (I): 0.214 0.019 0.202 -1.787 -0.805 0.441 RESID 25 (Q): 0.423 0.170 1.374 -0.440 -0.881 0.680 RESID 26 (N): 0.822 -0.273 -0.108 0.418 -1.449 -0.584 RESID 27 (H): -4.015 0.283 -2.339 -1.361 2.023 -1.391 RESID 28 (F): 4.442 0.849 1.490 -2.152 2.568 0.707 RESID 29 (V): 1.170 0.111 -1.895 -1.081 0.560 -0.083 RESID 30 (D): -2.370 -0.111 0.310 -1.308 -0.320 -0.861 RESID 31 (E): 2.444 -0.140 0.123 -0.338 2.212 -0.232 RESID 32 (Y): 2.784 -0.353 0.641 -0.104 -1.468 0.345 RESID 33 (D): 5.762 0.396 ----- -0.289 -0.012 -0.014 RESID 34 (P): ----- -0.030 0.600 0.371 1.714 ----- RESID 35 (S): 4.289 0.365 0.848 -0.516 1.131 0.395 RESID 36 (I): 7.263 -0.065 0.246 1.896 -0.898 0.424 RESID 37 (E): 3.082 0.182 3.270 0.078 1.442 -0.378 RESID 38 (D): 5.193 0.453 -0.036 -1.247 1.690 -0.151 RESID 39 (S): 2.062 0.112 0.263 -0.356 0.192 0.556 RESID 40 (Y): 0.433 -0.071 0.182 0.333 -0.772 -0.188 RESID 41 (R): 2.461 0.516 0.823 -0.514 0.655 -0.362 RESID 42 (K): 1.976 -0.151 -1.027 1.639 1.500 0.076 RESID 43 (Q): 4.724 0.663 0.459 0.251 -0.069 0.234 RESID 44 (V): 1.517 0.080 -0.132 -0.121 0.269 0.518 RESID 45 (V): 2.090 0.037 -0.102 0.627 0.364 -0.330 RESID 46 (I): -2.016 0.140 0.917 0.096 3.947 -0.217 RESID 47 (D): 4.994 -0.081 -0.167 0.444 -1.158 1.148 RESID 48 (G): -1.117 ----- 0.100 -0.289 ----- 0.099 RESID 49 (E): 4.084 0.095 0.493 0.378 0.191 -0.288 RESID 50 (T): 3.420 0.230 -0.679 -1.155 -0.491 0.286 RESID 51 (C): 0.260 0.379 -1.918 -1.408 -0.153 0.266 RESID 52 (L): 0.195 0.059 -0.693 -0.673 0.682 -0.199 RESID 53 (L): -0.355 0.191 -0.883 -0.396 -0.476 -0.156 RESID 54 (D): 0.496 0.286 -0.691 -1.340 2.019 -0.245 RESID 55 (I): 1.357 0.491 0.140 1.230 2.667 0.090 RESID 56 (L): 2.291 0.008 -0.019 0.150 -2.239 0.541 RESID 57 (D): 0.833 -0.062 0.398 0.133 -0.803 0.066 RESID 58 (T): -1.743 0.223 -1.489 0.170 1.696 -0.539 RESID 59 (A): 2.024 0.372 1.459 -0.731 1.413 0.165 RESID 60 (G): 3.777 ----- 0.381 0.366 ----- 0.597 RESID 61 (Q): 1.378 0.043 0.223 1.208 -0.243 0.545 RESID 62 (E): 5.722 0.165 1.456 0.503 0.067 0.137 RESID 63 (E): 1.623 -0.284 0.863 1.258 0.712 0.221 RESID 64 (Y): 0.515 0.043 0.018 0.625 -0.338 0.163 RESID 65 (S): -2.769 -0.157 -0.701 -0.166 -0.946 -1.076 RESID 66 (A): 0.943 0.091 0.105 -0.433 0.008 0.089 RESID 67 (M): 2.015 0.499 -0.562 -1.422 0.283 -0.145 RESID 68 (R): 2.007 -0.267 -0.993 -0.683 0.672 -0.497 RESID 69 (D): 2.423 -0.128 -0.359 0.073 -0.311 0.008 RESID 70 (Q): -0.396 -0.015 0.815 0.867 0.261 0.581 RESID 71 (Y): 0.860 0.060 0.087 -0.625 -1.182 0.148 RESID 72 (M): 1.980 -0.016 -2.066 -1.046 0.220 -0.300 RESID 73 (R): 2.566 -0.276 0.587 0.810 -0.221 0.191 RESID 74 (T): 2.380 -0.200 0.699 1.052 -0.397 0.106 RESID 75 (G): -0.414 ----- -1.850 2.440 ----- 0.172 RESID 76 (E): -1.529 0.432 0.252 -2.036 1.684 0.290 RESID 77 (G): -1.347 ----- -0.909 0.720 ----- -0.066 RESID 78 (F): 5.902 0.133 -0.262 -0.024 -0.980 0.090 RESID 79 (L): 4.130 -0.581 -0.613 0.075 -3.150 0.716 RESID 80 (C): -0.604 0.057 -1.153 -0.361 0.397 -0.630 RESID 81 (V): -0.686 0.406 0.141 -0.541 1.332 0.652 RESID 82 (F): -0.459 -0.452 -2.372 0.961 -1.877 0.843 RESID 83 (A): -2.458 0.279 0.126 -0.182 1.998 0.599 RESID 84 (I): -6.677 0.402 -2.504 -1.359 0.726 0.727 RESID 85 (N): 0.371 0.472 -0.212 -2.831 -0.517 -0.566 RESID 86 (N): 2.577 0.122 -0.556 -0.644 -0.530 0.287 RESID 87 (T): 4.436 -0.424 0.040 0.645 -0.687 0.469 RESID 88 (K): 4.422 0.210 -0.408 -0.503 -0.506 -0.026 RESID 89 (S): 2.017 -0.382 -0.519 0.769 0.488 -0.501 RESID 90 (F): 4.639 -0.082 0.580 -0.208 1.015 -0.428 RESID 91 (E): 4.453 0.041 1.536 -0.581 -0.146 0.901 RESID 92 (D): -1.374 0.250 -0.965 -0.659 1.032 0.672 RESID 93 (I): 4.087 -0.103 -0.371 -0.121 -1.699 0.099 RESID 94 (H): -1.410 -0.266 -0.188 0.567 0.218 0.468 RESID 95 (Q): -1.363 0.097 0.787 0.030 0.090 -0.212 RESID 96 (Y): -0.345 -0.130 -0.260 2.280 -0.378 -0.850 RESID 97 (R): 0.448 -0.216 -0.543 0.440 -1.181 0.747 RESID 98 (E): 1.148 -0.036 0.420 -0.350 0.396 0.280 RESID 99 (Q): 2.292 -0.146 -0.185 0.609 -0.570 0.385 RESID 100 (I): -1.053 -0.191 -1.174 0.410 0.379 0.355 RESID 101 (K): 0.339 -0.097 0.452 0.424 0.506 0.056 RESID 102 (R): -0.476 -0.009 1.009 0.005 -0.139 0.454 RESID 103 (V): 0.659 -0.038 0.270 0.372 -0.619 0.037 RESID 104 (K): -1.195 -0.010 -0.714 -2.196 -2.204 -0.395 RESID 105 (D): 4.426 -0.055 -0.543 -0.795 0.350 -0.001 RESID 106 (S): -2.847 -0.186 0.307 -0.384 -0.048 -0.227 RESID 107 (D): 3.954 -0.009 0.298 -0.882 -0.203 -0.124 RESID 108 (D): 1.195 0.270 -0.910 -1.206 1.008 0.221 RESID 109 (V): 4.446 -0.095 ----- 1.136 1.865 0.077 RESID 110 (P): ----- -0.281 -0.080 1.064 1.270 ----- RESID 111 (M): 3.630 0.372 -0.151 0.186 0.739 0.308 RESID 112 (V): 2.592 -0.255 -0.397 0.566 0.314 -0.708 RESID 113 (L): 2.732 -0.040 -1.478 0.339 0.025 0.816 RESID 114 (V): 2.503 0.049 -1.911 0.045 1.065 0.105 RESID 115 (G): 3.700 ----- -1.869 1.885 ----- -0.442 RESID 116 (N): -0.432 1.142 -0.590 -2.585 1.656 1.167 RESID 117 (K): -5.585 0.371 2.544 0.010 -0.398 -1.402 RESID 118 (C): -3.693 -0.200 -1.101 2.877 -0.721 0.861 RESID 119 (D): -0.433 -0.070 -0.188 -0.513 1.486 0.420 RESID 120 (L): 2.873 -0.258 -0.234 0.056 -0.956 0.472 RESID 121 (A): -0.976 -0.149 2.175 1.343 1.405 -0.350 RESID 122 (A): -0.516 0.070 0.346 -0.466 -2.597 0.111 RESID 123 (R): -1.707 -0.354 0.544 -0.017 1.932 -0.184 RESID 124 (T): -2.354 0.231 -1.405 -1.982 -0.298 0.783 RESID 125 (V): 0.768 0.034 0.710 -0.549 1.814 -0.309 RESID 126 (E): 0.769 0.103 0.928 -0.210 0.119 0.422 RESID 127 (S): 5.661 0.019 0.195 0.872 -0.503 0.708 RESID 128 (R): -1.926 0.056 -0.422 -0.432 0.588 0.191 RESID 129 (Q): 0.670 0.145 1.320 -0.973 0.787 -1.704 RESID 130 (A): 3.547 0.477 -1.444 0.206 0.724 -0.203 RESID 131 (Q): 1.349 -0.063 1.115 -0.644 -0.062 0.279 RESID 132 (D): 0.074 0.028 0.235 -0.166 0.163 -0.142 RESID 133 (L): 4.415 -0.100 0.610 -0.152 0.583 0.057 RESID 134 (A): 1.614 -0.028 0.649 0.682 -0.222 0.713 RESID 135 (R): 0.985 0.185 1.506 0.083 -0.330 -0.112 RESID 136 (S): 5.212 -0.046 0.071 0.793 -0.754 0.208 RESID 137 (Y): 1.804 0.368 -0.045 -2.096 -0.087 0.234 RESID 138 (G): 4.579 ----- 0.657 1.149 ----- 0.520 RESID 139 (I): -1.915 0.383 ----- 0.651 -0.459 0.563 RESID 140 (P): ----- 0.118 -0.705 -0.102 0.525 ----- RESID 141 (Y): -0.654 0.522 -0.218 -1.420 0.425 -0.108 RESID 142 (I): 4.329 -0.229 -1.172 -0.241 0.743 0.290 RESID 143 (E): 2.480 0.396 0.664 0.246 -2.118 -0.682 RESID 144 (T): 0.782 -0.058 3.339 -0.646 2.392 0.714 RESID 145 (S): -1.081 0.121 1.691 -0.020 -1.165 0.800 RESID 146 (A): 4.038 -0.228 -2.472 -0.230 -0.144 0.412 RESID 147 (K): -0.991 -0.716 -0.583 -0.708 1.698 -1.339 RESID 148 (T): -1.172 0.089 1.235 -0.989 0.552 -0.095 RESID 149 (R): -0.936 -0.475 1.568 2.830 2.087 -0.109 RESID 150 (Q): 3.214 -0.429 1.016 2.423 -2.503 0.213 RESID 151 (G): 2.422 ----- -1.398 0.388 ----- -0.112 RESID 152 (V): 6.293 -0.296 -0.125 3.370 -0.284 -0.869 RESID 153 (E): -1.558 -0.706 -1.020 1.253 -0.064 -0.430 RESID 154 (D): -2.705 -0.362 1.320 -0.077 -0.357 -0.133 RESID 155 (A): 3.606 -0.315 -1.852 1.712 -1.027 1.218 RESID 156 (F): -4.203 -0.221 -0.327 1.983 1.105 -0.158 RESID 157 (Y): 2.181 0.189 1.075 -2.174 -2.034 0.941 RESID 158 (T): 2.391 -0.047 -0.881 1.446 -0.249 0.785 RESID 159 (L): 1.499 -0.263 -0.589 -0.184 -0.727 -0.559 RESID 160 (V): 1.698 -0.214 -0.887 1.493 0.185 0.214 RESID 161 (R): 0.580 -0.119 0.252 0.467 -0.320 0.202 RESID 162 (E): -0.414 -0.079 0.379 -0.517 0.904 0.053 RESID 163 (I): 3.555 -0.273 0.565 1.091 0.327 0.271 RESID 164 (R): 0.132 0.053 -1.095 -0.366 0.564 0.156 RESID 165 (Q): 1.484 0.145 -1.317 -1.432 0.044 -0.432 DATA CS_STAT_INFO N RMS: 2.992 ppm Count: 161 Average Difference: -1.370 +/- 2.668 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 175 Average Difference: -0.024 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 1.105 ppm Count: 161 Average Difference: 0.082 +/- 1.106 ppm DATA CS_STAT_INFO CA RMS: 1.121 ppm Count: 163 Average Difference: -0.048 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 1.170 ppm Count: 153 Average Difference: -0.137 +/- 1.165 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 161 Average Difference: -0.132 +/- 0.532 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (T): N 124.188 124.188 116.959 7.229 RESID 2 (T): HA 3.983 3.983 4.261 -0.278 RESID 2 (T): C 171.971 171.971 173.770 -1.799 RESID 2 (T): CA 63.551 63.551 63.037 0.514 RESID 2 (T): CB 69.619 69.619 69.897 -0.278 RESID 2 (T): H 8.667 8.667 8.611 0.056 RESID 3 (E): N 127.895 127.895 124.738 3.157 RESID 3 (E): HA 5.280 5.280 4.537 0.743 RESID 3 (E): C 175.089 175.089 175.370 -0.281 RESID 3 (E): CA 53.636 53.636 55.901 -2.265 RESID 3 (E): CB 32.029 32.029 31.230 0.798 RESID 3 (E): H 8.316 8.316 8.628 -0.312 RESID 4 (Y): N 123.375 123.375 125.250 -1.875 RESID 4 (Y): HA 5.131 5.131 4.567 0.564 RESID 4 (Y): C 174.621 174.621 175.129 -0.508 RESID 4 (Y): CA 56.649 56.649 57.264 -0.615 RESID 4 (Y): CB 41.323 41.323 39.571 1.752 RESID 4 (Y): H 8.739 8.739 8.458 0.281 RESID 5 (K): N 125.147 125.147 126.434 -1.287 RESID 5 (K): HA 5.168 5.168 4.541 0.627 RESID 5 (K): C 175.291 175.291 175.178 0.113 RESID 5 (K): CA 55.145 55.145 55.883 -0.738 RESID 5 (K): CB 32.225 32.225 31.834 0.391 RESID 5 (K): H 9.142 9.142 8.727 0.415 RESID 6 (L): N 127.306 127.306 127.049 0.257 RESID 6 (L): HA 4.970 4.970 4.447 0.523 RESID 6 (L): C 175.298 175.298 175.748 -0.450 RESID 6 (L): CA 52.743 52.743 53.921 -1.178 RESID 6 (L): CB 43.063 43.063 42.370 0.694 RESID 6 (L): H 9.150 9.150 8.511 0.639 RESID 7 (V): N 123.170 123.170 126.557 -3.387 RESID 7 (V): HA 4.827 4.827 4.055 0.772 RESID 7 (V): C 174.230 174.230 175.444 -1.214 RESID 7 (V): CB 34.048 34.048 30.890 3.158 RESID 7 (V): H 8.113 8.113 8.614 -0.501 RESID 8 (V): N 129.854 129.854 128.796 1.058 RESID 8 (V): HA 4.669 4.669 4.452 0.217 RESID 8 (V): C 175.377 175.377 175.577 -0.200 RESID 8 (V): CA 61.935 61.935 62.054 -0.119 RESID 8 (V): CB 32.496 32.496 32.145 0.351 RESID 8 (V): H 8.707 8.707 7.925 0.782 RESID 9 (V): N 121.835 121.835 117.448 4.387 RESID 9 (V): HA 4.616 4.616 4.557 0.059 RESID 9 (V): C 172.824 172.824 173.752 -0.928 RESID 9 (V): CA 58.963 58.963 59.271 -0.308 RESID 9 (V): CB 35.405 35.405 34.202 1.203 RESID 9 (V): H 9.107 9.107 8.890 0.217 RESID 10 (G): N 109.233 109.233 110.344 -1.111 RESID 10 (G): C 172.504 172.504 172.835 -0.331 RESID 10 (G): CA 43.848 43.848 45.371 -1.523 RESID 10 (G): H 7.394 7.394 8.167 -0.773 RESID 11 (A): N 123.120 123.120 122.245 0.875 RESID 11 (A): HA 4.547 4.547 4.903 -0.356 RESID 11 (A): C 177.371 177.371 177.969 -0.598 RESID 11 (A): CA 52.236 52.236 51.102 1.134 RESID 11 (A): CB 19.807 19.807 19.375 0.432 RESID 11 (A): H 9.054 9.054 8.573 0.481 RESID 12 (G): N 107.391 107.391 110.304 -2.913 RESID 12 (G): C 176.858 176.858 176.149 0.709 RESID 12 (G): CA 46.465 46.465 46.220 0.245 RESID 12 (G): H 8.694 8.694 8.478 0.216 RESID 13 (G): N 114.596 114.596 109.885 4.711 RESID 13 (G): C 174.661 174.661 174.123 0.538 RESID 13 (G): CA 46.545 46.545 44.381 2.164 RESID 13 (G): H 8.916 8.916 8.386 0.530 RESID 14 (V): N 113.376 113.376 112.537 0.839 RESID 14 (V): HA 4.008 4.008 4.537 -0.529 RESID 14 (V): C 174.469 174.469 175.997 -1.528 RESID 14 (V): CA 62.825 62.825 61.057 1.768 RESID 14 (V): CB 31.740 31.740 33.124 -1.384 RESID 14 (V): H 7.427 7.427 7.202 0.225 RESID 15 (G): N 109.392 109.392 108.273 1.119 RESID 15 (G): C 173.254 173.254 175.347 -2.093 RESID 15 (G): CA 45.708 45.708 45.080 0.628 RESID 15 (G): H 8.388 8.388 7.790 0.598 RESID 16 (K): N 124.844 124.844 120.337 4.507 RESID 16 (K): HA 3.537 3.537 4.022 -0.485 RESID 16 (K): C 179.106 179.106 177.839 1.267 RESID 16 (K): CA 60.990 60.990 59.498 1.492 RESID 16 (K): CB 29.967 29.967 32.064 -2.097 RESID 16 (K): H 9.097 9.097 8.227 0.870 RESID 17 (S): N 121.228 121.228 114.190 7.038 RESID 17 (S): HA 4.292 4.292 4.319 -0.027 RESID 17 (S): C 175.697 175.697 176.201 -0.504 RESID 17 (S): CA 61.346 61.346 60.643 0.703 RESID 17 (S): CB 61.337 61.337 62.023 -0.686 RESID 17 (S): H 9.546 9.546 8.550 0.996 RESID 18 (A): N 126.557 126.557 125.730 0.827 RESID 18 (A): HA 3.946 3.946 4.045 -0.099 RESID 18 (A): C 181.834 181.834 179.646 2.188 RESID 18 (A): CA 54.587 54.587 54.527 0.060 RESID 18 (A): CB 18.539 18.539 18.194 0.345 RESID 18 (A): H 9.189 9.189 7.850 1.339 RESID 19 (L): N 121.712 121.712 117.446 4.266 RESID 19 (L): HA 3.878 3.878 3.994 -0.116 RESID 19 (L): C 177.485 177.485 179.277 -1.792 RESID 19 (L): CA 58.729 58.729 57.871 0.858 RESID 19 (L): CB 43.227 43.227 41.614 1.613 RESID 19 (L): H 8.817 8.817 8.034 0.783 RESID 20 (T): N 118.148 118.148 116.275 1.873 RESID 20 (T): HA 3.401 3.401 3.827 -0.426 RESID 20 (T): C 175.714 175.714 176.660 -0.946 RESID 20 (T): CA 68.122 68.122 66.301 1.821 RESID 20 (T): CB 68.196 68.196 68.576 -0.380 RESID 20 (T): H 7.517 7.517 7.340 0.177 RESID 21 (I): N 121.987 121.987 120.519 1.468 RESID 21 (I): HA 3.302 3.302 3.389 -0.087 RESID 21 (I): C 175.380 175.380 178.087 -2.707 RESID 21 (I): CA 64.278 64.278 63.342 0.936 RESID 21 (I): CB 36.758 36.758 36.057 0.701 RESID 21 (I): H 8.950 8.950 7.574 1.376 RESID 22 (Q): N 121.898 121.898 119.018 2.880 RESID 22 (Q): HA 4.334 4.334 4.060 0.274 RESID 22 (Q): C 179.058 179.058 178.850 0.208 RESID 22 (Q): CA 58.796 58.796 59.260 -0.464 RESID 22 (Q): CB 29.752 29.752 28.770 0.982 RESID 22 (Q): H 8.094 8.094 7.716 0.378 RESID 23 (L): N 121.426 121.426 118.547 2.879 RESID 23 (L): HA 3.765 3.765 4.057 -0.292 RESID 23 (L): C 178.155 178.155 176.819 1.336 RESID 23 (L): CA 58.304 58.304 56.138 2.166 RESID 23 (L): CB 40.637 40.637 41.796 -1.159 RESID 23 (L): H 7.746 7.746 7.470 0.276 RESID 24 (I): N 115.325 115.325 116.826 -1.501 RESID 24 (I): HA 3.697 3.697 3.939 -0.242 RESID 24 (I): C 177.421 177.421 176.732 0.689 RESID 24 (I): CA 62.050 62.050 61.898 0.152 RESID 24 (I): CB 37.183 37.183 38.523 -1.340 RESID 24 (I): H 8.115 8.115 7.228 0.887 RESID 25 (Q): N 117.213 117.213 116.413 0.800 RESID 25 (Q): HA 4.539 4.539 4.225 0.314 RESID 25 (Q): C 176.149 176.149 176.286 -0.137 RESID 25 (Q): CA 55.234 55.234 56.733 -1.499 RESID 25 (Q): CB 30.184 30.184 30.080 0.104 RESID 25 (Q): H 8.887 8.887 8.048 0.839 RESID 26 (N): N 117.820 117.820 114.369 3.451 RESID 26 (N): HA 4.807 4.807 4.398 0.409 RESID 26 (N): C 174.051 174.051 174.667 -0.616 RESID 26 (N): CA 54.310 54.310 54.645 -0.335 RESID 26 (N): CB 37.184 37.184 36.034 1.150 RESID 26 (N): H 7.982 7.982 8.637 -0.655 RESID 27 (H): N 112.968 112.968 115.071 -2.103 RESID 27 (H): HA 4.889 4.889 4.732 0.157 RESID 27 (H): C 172.514 172.514 174.883 -2.369 RESID 27 (H): CA 54.314 54.314 55.383 -1.069 RESID 27 (H): CB 32.616 32.616 31.534 1.082 RESID 27 (H): H 6.804 6.804 8.058 -1.254 RESID 28 (F): N 123.605 123.605 118.339 5.266 RESID 28 (F): HA 4.914 4.914 3.906 1.008 RESID 28 (F): C 174.641 174.641 173.780 0.861 RESID 28 (F): CA 55.754 55.754 58.084 -2.330 RESID 28 (F): CB 40.573 40.573 38.360 2.213 RESID 28 (F): H 8.462 8.462 7.731 0.731 RESID 29 (V): N 126.695 126.695 123.039 3.656 RESID 29 (V): HA 3.911 3.911 3.694 0.217 RESID 29 (V): C 173.764 173.764 175.229 -1.465 RESID 29 (V): CA 61.275 61.275 63.950 -2.675 RESID 29 (V): CB 33.154 33.154 31.729 1.425 RESID 29 (V): H 7.537 7.537 7.776 -0.239 RESID 30 (D): N 123.271 123.271 122.800 0.471 RESID 30 (D): HA 4.185 4.185 4.655 -0.470 RESID 30 (D): C 176.129 176.129 175.518 0.611 RESID 30 (D): CA 54.662 54.662 55.000 -0.338 RESID 30 (D): CB 41.323 41.323 41.793 -0.470 RESID 30 (D): H 7.618 7.618 8.605 -0.987 RESID 31 (E): N 119.730 119.730 119.444 0.286 RESID 31 (E): HA 4.262 4.262 4.381 -0.119 RESID 31 (E): C 174.901 174.901 175.933 -1.032 RESID 31 (E): CA 56.137 56.137 56.104 0.033 RESID 31 (E): CB 30.459 30.459 30.193 0.266 RESID 31 (E): H 7.857 7.857 8.532 -0.675 RESID 32 (Y): N 123.296 123.296 119.380 3.916 RESID 32 (Y): HA 4.486 4.486 4.600 -0.114 RESID 32 (Y): C 174.370 174.370 175.282 -0.912 RESID 32 (Y): CA 57.511 57.511 57.769 -0.258 RESID 32 (Y): CB 39.199 39.199 38.815 0.384 RESID 32 (Y): H 8.244 8.244 8.047 0.197 RESID 33 (D): N 127.452 127.452 121.391 6.061 RESID 33 (D): HA 4.891 4.891 4.735 0.156 RESID 33 (D): CA 51.207 51.207 52.541 -1.334 RESID 33 (D): CB 41.837 41.837 41.740 0.097 RESID 33 (D): H 8.158 8.158 8.513 -0.355 RESID 34 (P): HA 4.405 4.405 4.270 0.135 RESID 34 (P): C 176.938 176.938 176.995 -0.057 RESID 34 (P): CA 63.068 63.068 63.553 -0.485 RESID 34 (P): CB 32.089 32.089 32.120 -0.031 RESID 35 (S): N 117.575 117.575 115.408 2.167 RESID 35 (S): HA 4.433 4.433 4.330 0.103 RESID 35 (S): C 174.777 174.777 174.778 -0.001 RESID 35 (S): CA 58.346 58.346 57.929 0.417 RESID 35 (S): CB 63.704 63.704 63.748 -0.044 RESID 35 (S): H 8.495 8.495 7.601 0.894 RESID 36 (I): N 123.018 123.018 115.924 7.094 RESID 36 (I): HA 4.219 4.219 3.793 0.426 RESID 36 (I): C 175.966 175.966 174.965 1.001 RESID 36 (I): CA 61.665 61.665 62.485 -0.820 RESID 36 (I): CB 38.745 38.745 37.943 0.802 RESID 36 (I): H 7.919 7.919 8.201 -0.282 RESID 37 (E): N 124.699 124.699 121.246 3.453 RESID 37 (E): HA 4.381 4.381 4.389 -0.008 RESID 37 (E): C 179.069 179.069 175.756 3.313 RESID 37 (E): CA 56.223 56.223 55.896 0.327 RESID 37 (E): CB 30.616 30.616 30.561 0.055 RESID 37 (E): H 8.201 8.201 8.271 -0.070 RESID 38 (D): N 121.902 121.902 118.974 2.928 RESID 38 (D): HA 4.622 4.622 4.726 -0.104 RESID 38 (D): C 174.634 174.634 174.659 -0.025 RESID 38 (D): CA 54.095 54.095 53.998 0.097 RESID 38 (D): CB 41.837 41.837 41.786 0.051 RESID 38 (D): H 8.094 8.094 8.547 -0.453 RESID 39 (S): N 114.779 114.779 114.851 -0.072 RESID 39 (S): HA 4.923 4.923 4.736 0.187 RESID 39 (S): C 173.339 173.339 173.006 0.333 RESID 39 (S): CA 57.023 57.023 57.879 -0.856 RESID 39 (S): CB 64.751 64.751 64.493 0.258 RESID 39 (S): H 7.792 7.792 7.332 0.460 RESID 40 (Y): N 124.235 124.235 125.341 -1.106 RESID 40 (Y): HA 4.662 4.662 4.734 -0.072 RESID 40 (Y): C 173.910 173.910 174.148 -0.238 RESID 40 (Y): CA 56.944 56.944 56.489 0.455 RESID 40 (Y): CB 41.323 41.323 42.569 -1.246 RESID 40 (Y): H 8.976 8.976 8.898 0.078 RESID 41 (R): N 121.906 121.906 119.225 2.681 RESID 41 (R): HA 5.802 5.802 4.829 0.973 RESID 41 (R): C 176.150 176.150 175.158 0.992 RESID 41 (R): CA 54.129 54.129 55.010 -0.881 RESID 41 (R): CB 34.105 34.105 32.782 1.323 RESID 41 (R): H 8.238 8.238 8.617 -0.379 RESID 42 (K): N 123.924 123.924 123.172 0.752 RESID 42 (K): HA 4.508 4.508 4.589 -0.081 RESID 42 (K): C 173.710 173.710 174.799 -1.089 RESID 42 (K): CA 55.651 55.651 55.058 0.593 RESID 42 (K): CB 38.139 38.139 35.836 2.303 RESID 42 (K): H 8.705 8.705 8.359 0.346 RESID 43 (Q): N 130.301 130.301 126.943 3.358 RESID 43 (Q): HA 5.230 5.230 4.344 0.886 RESID 43 (Q): C 175.254 175.254 174.847 0.407 RESID 43 (Q): CA 55.496 55.496 55.840 -0.344 RESID 43 (Q): CB 29.892 29.892 29.530 0.362 RESID 43 (Q): H 8.897 8.897 8.701 0.196 RESID 44 (V): N 122.354 122.354 120.537 1.817 RESID 44 (V): HA 4.772 4.772 4.620 0.152 RESID 44 (V): C 173.116 173.116 173.105 0.011 RESID 44 (V): CA 59.238 59.238 59.357 -0.119 RESID 44 (V): CB 35.888 35.888 35.096 0.792 RESID 44 (V): H 9.104 9.104 8.720 0.384 RESID 45 (V): N 122.385 122.385 121.215 1.170 RESID 45 (V): HA 4.462 4.462 4.555 -0.093 RESID 45 (V): C 175.450 175.450 174.944 0.506 RESID 45 (V): CA 61.832 61.832 59.831 2.001 RESID 45 (V): CB 32.228 32.228 33.215 -0.987 RESID 45 (V): H 8.100 8.100 8.392 -0.292 RESID 46 (I): N 126.953 126.953 129.190 -2.237 RESID 46 (I): HA 3.995 3.995 4.093 -0.098 RESID 46 (I): C 176.424 176.424 175.691 0.733 RESID 46 (I): CA 60.343 60.343 59.278 1.065 RESID 46 (I): CB 40.096 40.096 36.640 3.456 RESID 46 (I): H 8.118 8.118 8.571 -0.453 RESID 47 (D): N 132.206 132.206 128.287 3.919 RESID 47 (D): HA 4.267 4.267 4.354 -0.087 RESID 47 (D): C 176.121 176.121 176.681 -0.560 RESID 47 (D): CA 55.267 55.267 54.979 0.288 RESID 47 (D): CB 39.203 39.203 40.765 -1.562 RESID 47 (D): H 9.605 9.605 8.845 0.760 RESID 48 (G): N 104.275 104.275 103.678 0.597 RESID 48 (G): C 173.219 173.219 173.346 -0.127 RESID 48 (G): CA 45.318 45.318 45.319 -0.001 RESID 48 (G): H 8.332 8.332 8.294 0.038 RESID 49 (E): N 123.384 123.384 119.895 3.489 RESID 49 (E): HA 4.691 4.691 4.599 0.092 RESID 49 (E): C 175.614 175.614 175.397 0.217 RESID 49 (E): CA 54.719 54.719 54.185 0.534 RESID 49 (E): CB 31.803 31.803 31.081 0.722 RESID 49 (E): H 7.684 7.684 8.082 -0.398 RESID 50 (T): N 127.153 127.153 123.461 3.692 RESID 50 (T): HA 4.727 4.727 4.468 0.259 RESID 50 (T): C 173.530 173.530 174.291 -0.761 RESID 50 (T): CA 63.521 63.521 64.728 -1.207 RESID 50 (T): CB 68.478 68.478 68.853 -0.375 RESID 50 (T): H 8.951 8.951 8.757 0.194 RESID 51 (C): N 124.835 124.835 123.473 1.362 RESID 51 (C): HA 5.086 5.086 4.595 0.491 RESID 51 (C): C 170.937 170.937 172.744 -1.807 RESID 51 (C): CA 56.423 56.423 58.303 -1.880 RESID 51 (C): CB 31.549 31.549 32.090 -0.541 RESID 51 (C): H 9.424 9.424 9.062 0.362 RESID 52 (L): N 123.111 123.111 122.637 0.474 RESID 52 (L): HA 4.943 4.943 4.661 0.282 RESID 52 (L): C 175.044 175.044 175.722 -0.678 RESID 52 (L): CA 53.372 53.372 54.864 -1.492 RESID 52 (L): CB 44.304 44.304 43.678 0.626 RESID 52 (L): H 8.803 8.803 9.082 -0.279 RESID 53 (L): N 124.540 124.540 124.570 -0.030 RESID 53 (L): HA 4.888 4.888 4.625 0.263 RESID 53 (L): C 174.358 174.358 174.992 -0.634 RESID 53 (L): CA 53.490 53.490 53.835 -0.345 RESID 53 (L): CB 42.195 42.195 42.507 -0.312 RESID 53 (L): H 9.054 9.054 8.879 0.175 RESID 54 (D): N 126.666 126.666 125.045 1.621 RESID 54 (D): HA 5.225 5.225 4.835 0.390 RESID 54 (D): C 174.846 174.846 175.723 -0.877 RESID 54 (D): CA 53.040 53.040 54.726 -1.686 RESID 54 (D): CB 42.622 42.622 41.063 1.559 RESID 54 (D): H 8.739 8.739 8.207 0.532 RESID 55 (I): N 125.100 125.100 125.065 0.035 RESID 55 (I): HA 4.690 4.690 4.222 0.468 RESID 55 (I): C 174.745 174.745 174.821 -0.076 RESID 55 (I): CA 60.331 60.331 58.981 1.350 RESID 55 (I): CB 39.682 39.682 36.528 3.154 RESID 55 (I): H 9.115 9.115 8.809 0.306 RESID 56 (L): N 131.208 131.208 129.577 1.631 RESID 56 (L): HA 4.667 4.667 4.610 0.057 RESID 56 (L): C 174.063 174.063 174.235 -0.172 RESID 56 (L): CA 53.795 53.795 53.943 -0.148 RESID 56 (L): CB 42.256 42.256 44.549 -2.293 RESID 56 (L): H 9.014 9.014 7.955 1.059 RESID 57 (D): N 128.415 128.415 126.531 1.884 RESID 57 (D): HA 4.783 4.783 4.914 -0.131 RESID 57 (D): C 176.341 176.341 175.628 0.713 RESID 57 (D): CA 52.988 52.988 52.028 0.960 RESID 57 (D): CB 41.837 41.837 42.910 -1.073 RESID 57 (D): H 8.657 8.657 8.591 0.066 RESID 58 (T): N 114.950 114.950 116.675 -1.725 RESID 58 (T): HA 4.425 4.425 4.258 0.167 RESID 58 (T): C 172.734 172.734 174.457 -1.723 RESID 58 (T): CA 61.488 61.488 61.164 0.324 RESID 58 (T): CB 71.398 71.398 69.995 1.403 RESID 58 (T): H 7.369 7.369 8.101 -0.732 RESID 59 (A): N 123.940 123.940 122.289 1.651 RESID 59 (A): HA 4.764 4.764 4.218 0.546 RESID 59 (A): C 179.480 179.480 177.718 1.762 RESID 59 (A): CA 51.422 51.422 53.093 -1.671 RESID 59 (A): CB 20.796 20.796 19.816 0.980 RESID 59 (A): H 8.329 8.329 8.543 -0.214 RESID 60 (G): N 112.527 112.527 105.635 6.892 RESID 60 (G): C 174.938 174.938 175.142 -0.204 RESID 60 (G): CA 46.057 46.057 45.611 0.446 RESID 60 (G): H 9.397 9.397 8.413 0.984 RESID 61 (Q): N 120.877 120.877 117.324 3.553 RESID 61 (Q): HA 4.422 4.422 4.493 -0.071 RESID 61 (Q): C 176.298 176.298 176.270 0.028 RESID 61 (Q): CA 56.355 56.355 55.904 0.451 RESID 61 (Q): CB 29.438 29.438 29.049 0.389 RESID 61 (Q): H 8.237 8.237 8.216 0.021 RESID 62 (E): N 123.751 123.751 120.823 2.928 RESID 62 (E): HA 4.208 4.208 4.269 -0.061 RESID 62 (E): C 177.032 177.032 176.746 0.286 RESID 62 (E): CA 57.801 57.801 56.507 1.294 RESID 62 (E): CB 29.834 29.834 30.046 -0.212 RESID 62 (E): H 8.738 8.738 8.176 0.562 RESID 63 (E): N 121.861 121.861 118.520 3.341 RESID 63 (E): HA 4.228 4.228 3.982 0.246 RESID 63 (E): C 176.145 176.145 176.488 -0.343 RESID 63 (E): CA 57.026 57.026 58.619 -1.593 RESID 63 (E): CB 30.231 30.231 29.009 1.222 RESID 63 (E): H 8.607 8.607 8.533 0.074 RESID 64 (Y): N 121.801 121.801 119.740 2.061 RESID 64 (Y): HA 4.587 4.587 4.240 0.347 RESID 64 (Y): C 175.965 175.965 176.474 -0.509 RESID 64 (Y): CA 58.160 58.160 58.324 -0.164 RESID 64 (Y): CB 38.288 38.288 37.279 1.009 RESID 64 (Y): H 8.225 8.225 8.233 -0.008 RESID 65 (S): N 120.137 120.137 120.405 -0.268 RESID 65 (S): HA 4.269 4.269 4.226 0.043 RESID 65 (S): C 174.912 174.912 175.871 -0.959 RESID 65 (S): CA 58.755 58.755 60.365 -1.610 RESID 65 (S): CB 63.755 63.755 63.453 0.302 RESID 65 (S): H 7.884 7.884 8.596 -0.712 RESID 66 (A): N 127.848 127.848 124.337 3.511 RESID 66 (A): HA 4.193 4.193 4.142 0.051 RESID 66 (A): C 179.820 179.820 179.936 -0.116 RESID 66 (A): CA 54.595 54.595 54.929 -0.334 RESID 66 (A): CB 18.264 18.264 18.368 -0.104 RESID 66 (A): H 8.706 8.706 8.435 0.271 RESID 67 (M): N 118.448 118.448 116.654 1.794 RESID 67 (M): HA 4.271 4.271 3.922 0.349 RESID 67 (M): C 177.098 177.098 177.853 -0.755 RESID 67 (M): CA 56.915 56.915 58.020 -1.105 RESID 67 (M): CB 32.031 32.031 32.132 -0.101 RESID 67 (M): H 8.007 8.007 8.100 -0.093 RESID 68 (R): N 121.351 121.351 120.216 1.135 RESID 68 (R): HA 3.793 3.793 4.135 -0.342 RESID 68 (R): C 177.730 177.730 178.638 -0.908 RESID 68 (R): CA 59.093 59.093 59.892 -0.800 RESID 68 (R): CB 30.118 30.118 30.090 0.028 RESID 68 (R): H 7.761 7.761 7.806 -0.045 RESID 69 (D): N 119.938 119.938 118.924 1.014 RESID 69 (D): HA 4.286 4.286 4.499 -0.213 RESID 69 (D): C 177.998 177.998 178.186 -0.188 RESID 69 (D): CA 57.555 57.555 57.365 0.190 RESID 69 (D): CB 40.401 40.401 40.247 0.154 RESID 69 (D): H 8.077 8.077 7.904 0.173 RESID 70 (Q): N 119.151 119.151 120.235 -1.084 RESID 70 (Q): HA 4.050 4.050 4.032 0.018 RESID 70 (Q): C 178.837 178.837 178.310 0.527 RESID 70 (Q): CA 58.920 58.920 58.906 0.014 RESID 70 (Q): CB 28.063 28.063 28.218 -0.155 RESID 70 (Q): H 7.789 7.789 7.271 0.518 RESID 71 (Y): N 119.847 119.847 118.469 1.378 RESID 71 (Y): HA 4.548 4.548 4.444 0.104 RESID 71 (Y): C 178.680 178.680 178.544 0.136 RESID 71 (Y): CA 58.785 58.785 59.660 -0.875 RESID 71 (Y): CB 36.986 36.986 37.940 -0.954 RESID 71 (Y): H 8.131 8.131 7.450 0.681 RESID 72 (M): N 119.987 119.987 118.008 1.979 RESID 72 (M): HA 4.402 4.402 4.461 -0.059 RESID 72 (M): C 177.008 177.008 178.970 -1.962 RESID 72 (M): CA 59.028 59.028 59.676 -0.648 RESID 72 (M): CB 32.709 32.709 32.377 0.332 RESID 72 (M): H 8.380 8.380 7.726 0.654 RESID 73 (R): N 117.792 117.792 115.794 1.998 RESID 73 (R): HA 3.914 3.914 4.258 -0.344 RESID 73 (R): C 178.169 178.169 177.890 0.279 RESID 73 (R): CA 59.493 59.493 58.717 0.776 RESID 73 (R): CB 30.100 30.100 30.321 -0.221 RESID 73 (R): H 7.992 7.992 7.779 0.213 RESID 74 (T): N 110.012 110.012 108.240 1.772 RESID 74 (T): HA 4.242 4.242 4.438 -0.196 RESID 74 (T): C 175.640 175.640 175.063 0.577 RESID 74 (T): CA 62.863 62.863 62.314 0.549 RESID 74 (T): CB 69.808 69.808 70.302 -0.494 RESID 74 (T): H 7.718 7.718 7.523 0.195 RESID 75 (G): N 109.297 109.297 109.759 -0.462 RESID 75 (G): C 172.419 172.419 173.677 -1.258 RESID 75 (G): CA 46.504 46.504 44.054 2.450 RESID 75 (G): H 7.852 7.852 7.557 0.295 RESID 76 (E): N 122.399 122.399 123.289 -0.890 RESID 76 (E): HA 4.523 4.523 4.077 0.446 RESID 76 (E): C 176.409 176.409 176.286 0.123 RESID 76 (E): CA 56.469 56.469 58.838 -2.369 RESID 76 (E): CB 32.049 32.049 30.157 1.892 RESID 76 (E): H 8.879 8.879 8.013 0.866 RESID 77 (G): N 102.282 102.282 104.379 -2.097 RESID 77 (G): C 170.803 170.803 171.579 -0.776 RESID 77 (G): CA 45.453 45.453 44.739 0.714 RESID 77 (G): H 7.192 7.192 7.373 -0.181 RESID 78 (F): N 122.648 122.648 117.215 5.433 RESID 78 (F): HA 5.448 5.448 5.543 -0.095 RESID 78 (F): C 173.734 173.734 174.160 -0.426 RESID 78 (F): CA 57.065 57.065 56.566 0.499 RESID 78 (F): CB 42.997 42.997 44.060 -1.063 RESID 78 (F): H 8.224 8.224 8.419 -0.195 RESID 79 (L): N 127.298 127.298 122.219 5.079 RESID 79 (L): HA 4.690 4.690 5.000 -0.310 RESID 79 (L): C 174.690 174.690 174.963 -0.273 RESID 79 (L): CA 53.981 53.981 53.964 0.017 RESID 79 (L): CB 43.058 43.058 45.726 -2.668 RESID 79 (L): H 9.189 9.189 9.234 -0.045 RESID 80 (C): N 125.581 125.581 126.554 -0.973 RESID 80 (C): HA 4.689 4.689 4.835 -0.146 RESID 80 (C): C 172.664 172.664 173.177 -0.513 RESID 80 (C): CA 57.767 57.767 59.400 -1.633 RESID 80 (C): CB 27.397 27.397 27.913 -0.516 RESID 80 (C): H 8.720 8.720 9.359 -0.639 RESID 81 (V): N 127.252 127.252 127.645 -0.393 RESID 81 (V): HA 4.983 4.983 5.320 -0.337 RESID 81 (V): C 175.119 175.119 173.936 1.183 RESID 81 (V): CA 61.275 61.275 60.229 1.046 RESID 81 (V): CB 33.407 33.407 34.947 -1.540 RESID 81 (V): H 9.028 9.028 8.789 0.239 RESID 82 (F): N 125.157 125.157 124.462 0.695 RESID 82 (F): HA 4.992 4.992 5.173 -0.181 RESID 82 (F): C 171.162 171.162 172.774 -1.612 RESID 82 (F): CA 55.349 55.349 55.303 0.046 RESID 82 (F): CB 40.430 40.430 42.129 -1.699 RESID 82 (F): H 9.306 9.306 8.258 1.048 RESID 83 (A): N 122.321 122.321 121.628 0.693 RESID 83 (A): HA 5.082 5.082 4.855 0.227 RESID 83 (A): C 179.267 179.267 178.486 0.781 RESID 83 (A): CA 49.635 49.635 49.308 0.327 RESID 83 (A): CB 21.739 21.739 20.535 1.204 RESID 83 (A): H 8.692 8.692 8.026 0.666 RESID 84 (I): N 114.459 114.459 120.672 -6.213 RESID 84 (I): HA 4.054 4.054 3.704 0.350 RESID 84 (I): C 174.164 174.164 176.742 -2.578 RESID 84 (I): CA 63.169 63.169 64.512 -1.343 RESID 84 (I): CB 38.174 38.174 37.614 0.560 RESID 84 (I): H 8.461 8.461 7.578 0.883 RESID 85 (N): N 118.240 118.240 116.232 2.008 RESID 85 (N): HA 5.049 5.049 4.656 0.393 RESID 85 (N): C 174.583 174.583 175.075 -0.492 RESID 85 (N): CA 52.161 52.161 55.362 -3.201 RESID 85 (N): CB 38.132 38.132 38.404 -0.272 RESID 85 (N): H 7.906 7.906 8.604 -0.698 RESID 86 (N): N 120.345 120.345 118.102 2.243 RESID 86 (N): HA 5.080 5.080 5.002 0.078 RESID 86 (N): C 175.090 175.090 175.607 -0.517 RESID 86 (N): CA 52.041 52.041 52.431 -0.390 RESID 86 (N): CB 39.203 39.203 39.291 -0.088 RESID 86 (N): H 7.931 7.931 7.645 0.286 RESID 87 (T): N 125.665 125.665 120.687 4.978 RESID 87 (T): HA 3.772 3.772 4.136 -0.364 RESID 87 (T): C 176.012 176.012 176.263 -0.251 RESID 87 (T): CA 66.753 66.753 66.562 0.191 RESID 87 (T): CB 68.400 68.400 69.019 -0.619 RESID 87 (T): H 9.272 9.272 8.593 0.679 RESID 88 (K): N 125.404 125.404 121.342 4.062 RESID 88 (K): HA 4.186 4.186 4.045 0.141 RESID 88 (K): C 178.027 178.027 178.112 -0.085 RESID 88 (K): CA 59.359 59.359 59.791 -0.432 RESID 88 (K): CB 31.292 31.292 32.214 -0.922 RESID 88 (K): H 8.456 8.456 8.268 0.188 RESID 89 (S): N 115.491 115.491 115.619 -0.128 RESID 89 (S): HA 4.188 4.188 4.308 -0.120 RESID 89 (S): C 175.751 175.751 176.451 -0.700 RESID 89 (S): CA 61.751 61.751 61.495 0.256 RESID 89 (S): CB 63.530 63.530 62.977 0.553 RESID 89 (S): H 7.970 7.970 7.809 0.161 RESID 90 (F): N 125.899 125.899 122.720 3.179 RESID 90 (F): HA 4.037 4.037 3.796 0.241 RESID 90 (F): C 177.267 177.267 177.139 0.128 RESID 90 (F): CA 59.688 59.688 60.840 -1.152 RESID 90 (F): CB 40.175 40.175 38.984 1.190 RESID 90 (F): H 7.419 7.419 7.836 -0.417 RESID 91 (E): N 122.834 122.834 117.628 5.206 RESID 91 (E): HA 3.787 3.787 3.822 -0.035 RESID 91 (E): C 179.628 179.628 178.282 1.346 RESID 91 (E): CA 59.004 59.004 59.113 -0.109 RESID 91 (E): CB 29.261 29.261 29.483 -0.222 RESID 91 (E): H 8.449 8.449 7.621 0.828 RESID 92 (D): N 118.617 118.617 121.215 -2.598 RESID 92 (D): HA 4.553 4.553 4.759 -0.206 RESID 92 (D): C 177.582 177.582 178.763 -1.181 RESID 92 (D): CA 56.171 56.171 56.936 -0.765 RESID 92 (D): CB 41.184 41.184 40.792 0.392 RESID 92 (D): H 8.492 8.492 8.092 0.400 RESID 93 (I): N 121.939 121.939 118.909 3.030 RESID 93 (I): HA 3.954 3.954 4.001 -0.047 RESID 93 (I): C 177.442 177.442 177.365 0.077 RESID 93 (I): CA 62.370 62.370 63.380 -1.010 RESID 93 (I): CB 34.570 34.570 36.670 -2.100 RESID 93 (I): H 7.583 7.583 8.556 -0.973 RESID 94 (H): N 118.387 118.387 119.161 -0.774 RESID 94 (H): HA 4.273 4.273 4.292 -0.019 RESID 94 (H): C 177.345 177.345 177.466 -0.121 RESID 94 (H): CA 60.090 60.090 59.510 0.580 RESID 94 (H): CB 30.512 30.512 29.959 0.553 RESID 94 (H): H 7.799 7.799 7.790 0.009 RESID 95 (Q): N 117.673 117.673 118.375 -0.702 RESID 95 (Q): HA 3.941 3.941 3.982 -0.041 RESID 95 (Q): C 179.155 179.155 177.940 1.215 RESID 95 (Q): CA 58.371 58.371 58.612 -0.241 RESID 95 (Q): CB 27.807 27.807 28.061 -0.254 RESID 95 (Q): H 7.468 7.468 7.853 -0.385 RESID 96 (Y): N 120.407 120.407 121.561 -1.154 RESID 96 (Y): HA 4.064 4.064 4.165 -0.101 RESID 96 (Y): C 177.660 177.660 178.053 -0.393 RESID 96 (Y): CA 62.847 62.847 61.729 1.118 RESID 96 (Y): CB 37.795 37.795 38.137 -0.342 RESID 96 (Y): H 7.600 7.600 8.189 -0.589 RESID 97 (R): N 119.974 119.974 119.175 0.799 RESID 97 (R): HA 3.616 3.616 3.898 -0.282 RESID 97 (R): C 177.618 177.618 178.229 -0.611 RESID 97 (R): CA 59.938 59.938 58.943 0.995 RESID 97 (R): CB 28.599 28.599 29.666 -1.067 RESID 97 (R): H 8.395 8.395 7.842 0.553 RESID 98 (E): N 118.351 118.351 118.713 -0.362 RESID 98 (E): HA 3.781 3.781 3.894 -0.113 RESID 98 (E): C 178.982 178.982 178.839 0.143 RESID 98 (E): CA 58.900 58.900 59.632 -0.732 RESID 98 (E): CB 29.435 29.435 28.906 0.529 RESID 98 (E): H 7.970 7.970 7.458 0.512 RESID 99 (Q): N 121.350 121.350 118.210 3.140 RESID 99 (Q): HA 3.946 3.946 3.996 -0.050 RESID 99 (Q): C 177.701 177.701 177.982 -0.281 RESID 99 (Q): CA 59.037 59.037 59.114 -0.077 RESID 99 (Q): CB 27.938 27.938 27.942 -0.004 RESID 99 (Q): H 7.907 7.907 7.408 0.499 RESID 100 (I): N 121.310 121.310 119.524 1.786 RESID 100 (I): HA 3.177 3.177 3.444 -0.267 RESID 100 (I): C 177.199 177.199 178.302 -1.103 RESID 100 (I): CA 65.682 65.682 64.441 1.241 RESID 100 (I): CB 37.874 37.874 37.070 0.804 RESID 100 (I): H 7.920 7.920 7.737 0.183 RESID 101 (K): N 118.584 118.584 119.290 -0.706 RESID 101 (K): HA 3.951 3.951 4.124 -0.173 RESID 101 (K): C 179.476 179.476 178.440 1.036 RESID 101 (K): CA 59.571 59.571 59.595 -0.024 RESID 101 (K): CB 32.227 32.227 31.837 0.391 RESID 101 (K): H 7.782 7.782 7.380 0.402 RESID 102 (R): N 119.152 119.152 117.869 1.283 RESID 102 (R): HA 4.082 4.082 3.980 0.102 RESID 102 (R): C 179.582 179.582 178.409 1.173 RESID 102 (R): CA 58.946 58.946 59.215 -0.269 RESID 102 (R): CB 30.097 30.097 29.988 0.110 RESID 102 (R): H 7.777 7.777 7.305 0.472 RESID 103 (V): N 119.544 119.544 119.338 0.206 RESID 103 (V): HA 3.837 3.837 3.761 0.076 RESID 103 (V): C 177.919 177.919 177.657 0.262 RESID 103 (V): CA 65.393 65.393 65.182 0.211 RESID 103 (V): CB 31.599 31.599 31.550 0.049 RESID 103 (V): H 8.282 8.282 7.840 0.442 RESID 104 (K): N 117.592 117.592 116.801 0.791 RESID 104 (K): HA 4.269 4.269 4.241 0.028 RESID 104 (K): C 175.878 175.878 176.846 -0.968 RESID 104 (K): CA 54.797 54.797 56.975 -2.178 RESID 104 (K): CB 30.687 30.687 32.652 -1.965 RESID 104 (K): H 8.117 8.117 8.054 0.063 RESID 105 (D): N 122.118 122.118 117.710 4.408 RESID 105 (D): HA 4.306 4.306 4.373 -0.067 RESID 105 (D): C 174.496 174.496 174.956 -0.460 RESID 105 (D): CA 54.442 54.442 55.403 -0.961 RESID 105 (D): CB 39.792 39.792 39.215 0.577 RESID 105 (D): H 7.958 7.958 7.838 0.120 RESID 106 (S): N 110.372 110.372 113.154 -2.782 RESID 106 (S): HA 4.565 4.565 4.634 -0.069 RESID 106 (S): C 172.985 172.985 173.879 -0.894 RESID 106 (S): CA 56.779 56.779 57.601 -0.822 RESID 106 (S): CB 65.259 65.259 65.625 -0.366 RESID 106 (S): H 7.539 7.539 7.500 0.039 RESID 107 (D): N 123.301 123.301 124.113 -0.812 RESID 107 (D): HA 4.665 4.665 4.320 0.345 RESID 107 (D): C 176.066 176.066 175.218 0.848 RESID 107 (D): CA 54.267 54.267 55.777 -1.510 RESID 107 (D): CB 41.837 41.837 40.931 0.906 RESID 107 (D): H 8.385 8.385 8.809 -0.424 RESID 108 (D): N 122.347 122.347 118.388 3.959 RESID 108 (D): HA 4.882 4.882 4.730 0.152 RESID 108 (D): C 174.386 174.386 175.080 -0.694 RESID 108 (D): CA 53.143 53.143 53.018 0.125 RESID 108 (D): CB 41.323 41.323 40.294 1.029 RESID 108 (D): H 8.404 8.404 7.997 0.407 RESID 109 (V): N 123.609 123.609 116.056 7.553 RESID 109 (V): HA 4.337 4.337 4.498 -0.161 RESID 109 (V): CA 58.984 58.984 57.623 1.361 RESID 109 (V): CB 34.932 34.932 33.607 1.325 RESID 109 (V): H 7.649 7.649 7.657 -0.008 RESID 110 (P): HA 4.430 4.430 4.531 -0.101 RESID 110 (P): C 175.942 175.942 175.752 0.190 RESID 110 (P): CA 63.872 63.872 63.214 0.658 RESID 110 (P): CB 32.120 32.120 30.572 1.548 RESID 111 (M): N 124.020 124.020 119.647 4.373 RESID 111 (M): HA 5.777 5.777 5.661 0.116 RESID 111 (M): C 173.737 173.737 174.195 -0.458 RESID 111 (M): CA 55.094 55.094 54.398 0.696 RESID 111 (M): CB 37.889 37.889 37.034 0.855 RESID 111 (M): H 8.274 8.274 7.786 0.488 RESID 112 (V): N 118.747 118.747 115.625 3.122 RESID 112 (V): HA 4.341 4.341 4.528 -0.187 RESID 112 (V): C 173.171 173.171 173.460 -0.289 RESID 112 (V): CA 60.943 60.943 60.712 0.231 RESID 112 (V): CB 37.030 37.030 36.859 0.171 RESID 112 (V): H 8.119 8.119 8.272 -0.153 RESID 113 (L): N 129.931 129.931 126.524 3.407 RESID 113 (L): HA 5.157 5.157 5.270 -0.113 RESID 113 (L): C 173.496 173.496 175.021 -1.525 RESID 113 (L): CA 53.828 53.828 53.352 0.476 RESID 113 (L): CB 43.876 43.876 43.676 0.200 RESID 113 (L): H 8.918 8.918 8.101 0.817 RESID 114 (V): N 129.371 129.371 127.139 2.232 RESID 114 (V): HA 5.117 5.117 5.020 0.097 RESID 114 (V): C 173.667 173.667 175.509 -1.842 RESID 114 (V): CA 60.124 60.124 60.157 -0.033 RESID 114 (V): CB 35.225 35.225 34.076 1.149 RESID 114 (V): H 9.173 9.173 9.155 0.018 RESID 115 (G): N 115.789 115.789 112.644 3.145 RESID 115 (G): C 171.603 171.603 173.635 -2.032 RESID 115 (G): CA 45.256 45.256 43.508 1.748 RESID 115 (G): H 8.046 8.046 8.907 -0.861 RESID 116 (N): N 122.349 122.349 123.412 -1.063 RESID 116 (N): HA 5.620 5.620 4.638 0.982 RESID 116 (N): C 174.732 174.732 175.257 -0.525 RESID 116 (N): CA 51.492 51.492 52.822 -1.330 RESID 116 (N): CB 41.323 41.323 39.995 1.328 RESID 116 (N): H 8.756 8.756 7.933 0.823 RESID 117 (K): N 113.297 113.297 117.300 -4.003 RESID 117 (K): HA 4.280 4.280 3.925 0.355 RESID 117 (K): C 177.324 177.324 175.601 1.723 RESID 117 (K): CA 57.273 57.273 57.511 -0.238 RESID 117 (K): CB 29.775 29.775 29.962 -0.187 RESID 117 (K): H 7.342 7.342 8.755 -1.413 RESID 118 (C): N 115.340 115.340 117.398 -2.058 RESID 118 (C): HA 4.292 4.292 4.367 -0.075 RESID 118 (C): C 173.325 173.325 175.188 -1.863 RESID 118 (C): CA 60.698 60.698 58.546 2.152 RESID 118 (C): CB 26.387 26.387 28.544 -2.157 RESID 118 (C): H 8.763 8.763 8.097 0.666 RESID 119 (D): N 118.603 118.603 120.855 -2.252 RESID 119 (D): HA 4.476 4.476 4.476 -0.000 RESID 119 (D): C 175.464 175.464 176.817 -1.353 RESID 119 (D): CA 53.951 53.951 55.591 -1.640 RESID 119 (D): CB 41.323 41.323 41.216 0.107 RESID 119 (D): H 8.613 8.613 7.713 0.900 RESID 120 (L): N 122.098 122.098 119.515 2.583 RESID 120 (L): HA 4.241 4.241 4.127 0.114 RESID 120 (L): C 176.420 176.420 177.061 -0.641 RESID 120 (L): CA 54.723 54.723 55.283 -0.561 RESID 120 (L): CB 41.837 41.837 42.828 -0.991 RESID 120 (L): H 7.802 7.802 7.915 -0.113 RESID 121 (A): N 123.959 123.959 121.648 2.311 RESID 121 (A): HA 4.214 4.214 4.480 -0.266 RESID 121 (A): C 178.717 178.717 176.375 2.342 RESID 121 (A): CA 53.179 53.179 51.997 1.182 RESID 121 (A): CB 18.871 18.871 19.582 -0.711 RESID 121 (A): H 8.160 8.160 8.431 -0.271 RESID 122 (A): N 123.078 123.078 122.138 0.940 RESID 122 (A): HA 4.524 4.524 4.539 -0.015 RESID 122 (A): C 175.272 175.272 175.919 -0.647 RESID 122 (A): CA 51.259 51.259 51.588 -0.329 RESID 122 (A): CB 17.623 17.623 19.258 -1.635 RESID 122 (A): H 7.698 7.698 7.861 -0.163 RESID 123 (R): N 121.454 121.454 120.093 1.361 RESID 123 (R): HA 4.093 4.093 4.371 -0.278 RESID 123 (R): C 176.271 176.271 175.649 0.622 RESID 123 (R): CA 55.596 55.596 55.446 0.150 RESID 123 (R): CB 32.696 32.696 30.828 1.868 RESID 123 (R): H 7.992 7.992 7.908 0.084 RESID 124 (T): N 115.617 115.617 114.394 1.223 RESID 124 (T): HA 4.564 4.564 4.403 0.161 RESID 124 (T): C 174.119 174.119 175.092 -0.973 RESID 124 (T): CA 61.746 61.746 62.715 -0.969 RESID 124 (T): CB 69.094 69.094 70.116 -1.022 RESID 124 (T): H 9.145 9.145 8.653 0.492 RESID 125 (V): N 125.688 125.688 125.195 0.493 RESID 125 (V): HA 4.015 4.015 4.278 -0.263 RESID 125 (V): C 175.658 175.658 174.876 0.782 RESID 125 (V): CA 61.373 61.373 61.309 0.063 RESID 125 (V): CB 33.147 33.147 31.212 1.935 RESID 125 (V): H 7.618 7.618 7.931 -0.313 RESID 126 (E): N 128.319 128.319 127.051 1.268 RESID 126 (E): HA 4.228 4.228 4.054 0.174 RESID 126 (E): C 177.986 177.986 177.073 0.913 RESID 126 (E): CA 56.323 56.323 56.778 -0.455 RESID 126 (E): CB 30.158 30.158 30.416 -0.258 RESID 126 (E): H 8.727 8.727 7.963 0.764 RESID 127 (S): N 122.970 122.970 118.188 4.782 RESID 127 (S): HA 4.074 4.074 4.070 0.004 RESID 127 (S): C 176.633 176.633 176.261 0.372 RESID 127 (S): CA 62.598 62.598 61.434 1.164 RESID 127 (S): CB 62.511 62.511 63.164 -0.653 RESID 127 (S): H 9.421 9.421 8.882 0.539 RESID 128 (R): N 119.141 119.141 119.893 -0.752 RESID 128 (R): HA 4.028 4.028 3.953 0.075 RESID 128 (R): C 177.739 177.739 178.201 -0.462 RESID 128 (R): CA 58.785 58.785 58.770 0.015 RESID 128 (R): CB 29.752 29.752 28.851 0.902 RESID 128 (R): H 8.675 8.675 8.587 0.088 RESID 129 (Q): N 118.050 118.050 118.670 -0.620 RESID 129 (Q): HA 4.091 4.091 4.005 0.086 RESID 129 (Q): C 179.009 179.009 177.292 1.717 RESID 129 (Q): CA 58.389 58.389 58.355 0.034 RESID 129 (Q): CB 28.916 28.916 28.296 0.620 RESID 129 (Q): H 6.796 6.796 7.656 -0.860 RESID 130 (A): N 124.769 124.769 121.296 3.473 RESID 130 (A): HA 3.933 3.933 3.771 0.162 RESID 130 (A): C 178.155 178.155 179.484 -1.329 RESID 130 (A): CA 54.760 54.760 54.174 0.586 RESID 130 (A): CB 18.546 18.546 18.001 0.545 RESID 130 (A): H 7.017 7.017 7.357 -0.340 RESID 131 (Q): N 119.215 119.215 117.878 1.337 RESID 131 (Q): HA 3.720 3.720 3.786 -0.066 RESID 131 (Q): C 179.387 179.387 177.671 1.716 RESID 131 (Q): CA 58.815 58.815 59.392 -0.577 RESID 131 (Q): CB 28.503 28.503 28.545 -0.042 RESID 131 (Q): H 8.602 8.602 7.803 0.799 RESID 132 (D): N 121.298 121.298 120.799 0.499 RESID 132 (D): HA 4.371 4.371 4.351 0.020 RESID 132 (D): C 178.855 178.855 178.414 0.441 RESID 132 (D): CA 57.425 57.425 57.613 -0.188 RESID 132 (D): CB 40.860 40.860 40.908 -0.048 RESID 132 (D): H 8.203 8.203 7.790 0.413 RESID 133 (L): N 124.786 124.786 120.876 3.910 RESID 133 (L): HA 3.888 3.888 4.038 -0.150 RESID 133 (L): C 178.953 178.953 177.986 0.967 RESID 133 (L): CA 57.827 57.827 57.711 0.117 RESID 133 (L): CB 41.837 41.837 41.715 0.122 RESID 133 (L): H 7.485 7.485 7.434 0.051 RESID 134 (A): N 123.038 123.038 121.574 1.464 RESID 134 (A): HA 3.783 3.783 3.830 -0.047 RESID 134 (A): C 179.902 179.902 179.292 0.610 RESID 134 (A): CA 55.832 55.832 55.345 0.487 RESID 134 (A): CB 18.120 18.120 18.346 -0.226 RESID 134 (A): H 8.426 8.426 7.548 0.878 RESID 135 (R): N 119.537 119.537 118.602 0.935 RESID 135 (R): HA 4.194 4.194 3.976 0.218 RESID 135 (R): C 180.037 180.037 178.676 1.361 RESID 135 (R): CA 59.331 59.331 59.496 -0.165 RESID 135 (R): CB 29.864 29.864 30.102 -0.237 RESID 135 (R): H 8.459 8.459 8.574 -0.115 RESID 136 (S): N 118.958 118.958 113.408 5.550 RESID 136 (S): HA 4.277 4.277 4.309 -0.032 RESID 136 (S): C 176.127 176.127 176.593 -0.466 RESID 136 (S): CA 61.509 61.509 60.975 0.534 RESID 136 (S): CB 62.529 62.529 63.469 -0.940 RESID 136 (S): H 7.944 7.944 7.639 0.305 RESID 137 (Y): N 121.309 121.309 119.255 2.054 RESID 137 (Y): HA 4.907 4.907 4.341 0.566 RESID 137 (Y): C 176.279 176.279 177.187 -0.908 RESID 137 (Y): CA 54.737 54.737 57.841 -3.104 RESID 137 (Y): CB 38.830 38.830 39.034 -0.204 RESID 137 (Y): H 7.623 7.623 8.008 -0.385 RESID 138 (G): N 112.193 112.193 107.395 4.798 RESID 138 (G): C 175.077 175.077 174.376 0.701 RESID 138 (G): CA 46.439 46.439 45.561 0.878 RESID 138 (G): H 8.328 8.328 7.934 0.394 RESID 139 (I): N 114.227 114.227 115.976 -1.749 RESID 139 (I): HA 5.241 5.241 4.809 0.432 RESID 139 (I): CA 58.420 58.420 57.927 0.493 RESID 139 (I): CB 38.543 38.543 39.333 -0.790 RESID 139 (I): H 8.059 8.059 7.589 0.470 RESID 140 (P): HA 4.627 4.627 4.495 0.132 RESID 140 (P): C 174.570 174.570 175.263 -0.693 RESID 140 (P): CA 62.362 62.362 62.455 -0.093 RESID 140 (P): CB 33.057 33.057 32.606 0.451 RESID 141 (Y): N 121.135 121.135 119.814 1.321 RESID 141 (Y): HA 5.997 5.997 5.532 0.465 RESID 141 (Y): C 174.492 174.492 174.630 -0.138 RESID 141 (Y): CA 54.912 54.912 56.557 -1.645 RESID 141 (Y): CB 40.972 40.972 40.845 0.127 RESID 141 (Y): H 8.252 8.252 8.312 -0.060 RESID 142 (I): N 131.362 131.362 128.466 2.896 RESID 142 (I): HA 3.948 3.948 4.226 -0.278 RESID 142 (I): C 172.977 172.977 174.230 -1.253 RESID 142 (I): CA 59.383 59.383 59.916 -0.533 RESID 142 (I): CB 42.260 42.260 41.419 0.841 RESID 142 (I): H 8.495 8.495 8.489 0.006 RESID 143 (E): N 125.874 125.874 125.706 0.168 RESID 143 (E): HA 4.788 4.788 4.343 0.445 RESID 143 (E): C 176.128 176.128 175.498 0.630 RESID 143 (E): CA 55.647 55.647 55.506 0.141 RESID 143 (E): CB 29.727 29.727 31.157 -1.430 RESID 143 (E): H 7.827 7.827 8.593 -0.766 RESID 144 (T): N 113.629 113.629 114.363 -0.734 RESID 144 (T): HA 5.081 5.081 5.183 -0.102 RESID 144 (T): C 176.136 176.136 173.098 3.038 RESID 144 (T): CA 59.464 59.464 59.989 -0.525 RESID 144 (T): CB 73.639 73.639 71.834 1.805 RESID 144 (T): H 8.800 8.800 8.054 0.746 RESID 145 (S): N 113.706 113.706 115.111 -1.405 RESID 145 (S): HA 4.883 4.883 5.051 -0.168 RESID 145 (S): C 175.707 175.707 173.096 2.611 RESID 145 (S): CA 57.438 57.438 56.732 0.706 RESID 145 (S): CB 64.470 64.470 65.971 -1.501 RESID 145 (S): H 8.807 8.807 8.115 0.692 RESID 146 (A): N 133.500 133.500 128.701 4.799 RESID 146 (A): HA 3.890 3.890 4.379 -0.489 RESID 146 (A): C 175.632 175.632 176.583 -0.951 RESID 146 (A): CA 54.416 54.416 53.638 0.778 RESID 146 (A): CB 18.605 18.605 19.253 -0.648 RESID 146 (A): H 9.134 9.134 8.320 0.814 RESID 147 (K): N 117.223 117.223 117.734 -0.511 RESID 147 (K): HA 2.616 2.616 3.520 -0.904 RESID 147 (K): C 177.045 177.045 177.106 -0.061 RESID 147 (K): CA 58.119 58.119 58.136 -0.017 RESID 147 (K): CB 33.956 33.956 32.516 1.440 RESID 147 (K): H 7.042 7.042 7.805 -0.763 RESID 148 (T): N 107.404 107.404 108.040 -0.636 RESID 148 (T): HA 4.157 4.157 4.313 -0.156 RESID 148 (T): C 175.979 175.979 174.127 1.852 RESID 148 (T): CA 61.489 61.489 60.880 0.609 RESID 148 (T): CB 69.911 69.911 68.724 1.187 RESID 148 (T): H 7.721 7.721 7.690 0.031 RESID 149 (R): N 119.268 119.268 116.709 2.559 RESID 149 (R): HA 3.476 3.476 3.918 -0.442 RESID 149 (R): C 175.481 175.481 174.648 0.833 RESID 149 (R): CA 59.653 59.653 56.863 2.790 RESID 149 (R): CB 30.445 30.445 26.980 3.465 RESID 149 (R): H 7.814 7.814 7.475 0.339 RESID 150 (Q): N 125.391 125.391 121.255 4.136 RESID 150 (Q): HA 4.065 4.065 4.373 -0.308 RESID 150 (Q): C 177.007 177.007 176.438 0.569 RESID 150 (Q): CA 57.433 57.433 55.397 2.036 RESID 150 (Q): CB 28.472 28.472 29.930 -1.458 RESID 150 (Q): H 7.833 7.833 7.414 0.419 RESID 151 (G): N 116.380 116.380 114.247 2.133 RESID 151 (G): C 173.581 173.581 174.883 -1.302 RESID 151 (G): CA 46.945 46.945 46.515 0.430 RESID 151 (G): H 8.936 8.936 9.017 -0.081 RESID 152 (V): N 121.822 121.822 118.991 2.831 RESID 152 (V): HA 3.221 3.221 3.570 -0.349 RESID 152 (V): C 177.006 177.006 177.729 -0.723 RESID 152 (V): CA 68.314 68.314 65.905 2.409 RESID 152 (V): CB 31.473 31.473 31.357 0.116 RESID 152 (V): H 7.099 7.099 8.132 -1.033 RESID 153 (E): N 118.087 118.087 118.119 -0.032 RESID 153 (E): HA 3.305 3.305 3.889 -0.584 RESID 153 (E): C 177.163 177.163 178.580 -1.417 RESID 153 (E): CA 60.407 60.407 59.988 0.419 RESID 153 (E): CB 28.787 28.787 28.771 0.016 RESID 153 (E): H 8.271 8.271 8.655 -0.384 RESID 154 (D): N 117.624 117.624 118.692 -1.068 RESID 154 (D): HA 4.205 4.205 4.637 -0.432 RESID 154 (D): C 179.366 179.366 177.726 1.640 RESID 154 (D): CA 57.288 57.288 57.160 0.128 RESID 154 (D): CB 40.040 40.040 40.559 -0.519 RESID 154 (D): H 8.145 8.145 8.619 -0.474 RESID 155 (A): N 125.270 125.270 122.335 2.935 RESID 155 (A): HA 3.749 3.749 4.037 -0.288 RESID 155 (A): C 177.684 177.684 179.295 -1.611 RESID 155 (A): CA 56.295 56.295 54.608 1.687 RESID 155 (A): CB 17.397 17.397 18.428 -1.031 RESID 155 (A): H 8.603 8.603 7.345 1.258 RESID 156 (F): N 113.772 113.772 117.875 -4.103 RESID 156 (F): HA 3.912 3.912 4.097 -0.185 RESID 156 (F): C 177.975 177.975 177.800 0.175 RESID 156 (F): CA 62.851 62.851 62.140 0.711 RESID 156 (F): CB 39.472 39.472 38.545 0.927 RESID 156 (F): H 7.236 7.236 7.499 -0.263 RESID 157 (Y): N 120.499 120.499 116.752 3.747 RESID 157 (Y): HA 4.355 4.355 4.179 0.176 RESID 157 (Y): C 179.097 179.097 178.128 0.969 RESID 157 (Y): CA 58.309 58.309 60.758 -2.449 RESID 157 (Y): CB 35.012 35.012 37.078 -2.066 RESID 157 (Y): H 9.573 9.573 8.363 1.210 RESID 158 (T): N 118.206 118.206 115.212 2.994 RESID 158 (T): HA 3.903 3.903 4.079 -0.176 RESID 158 (T): C 175.656 175.656 176.177 -0.521 RESID 158 (T): CA 67.484 67.484 65.966 1.518 RESID 158 (T): CB 67.819 67.819 68.422 -0.604 RESID 158 (T): H 8.538 8.538 7.529 1.009 RESID 159 (L): N 122.864 122.864 123.563 -0.699 RESID 159 (L): HA 3.871 3.871 4.213 -0.342 RESID 159 (L): C 177.513 177.513 177.753 -0.240 RESID 159 (L): CA 57.991 57.991 57.951 0.040 RESID 159 (L): CB 40.181 40.181 41.515 -1.334 RESID 159 (L): H 7.232 7.232 7.836 -0.604 RESID 160 (V): N 120.322 120.322 118.735 1.587 RESID 160 (V): HA 3.045 3.045 3.718 -0.673 RESID 160 (V): C 177.474 177.474 177.493 -0.019 RESID 160 (V): CA 67.389 67.389 66.222 1.167 RESID 160 (V): CB 30.944 30.944 31.508 -0.564 RESID 160 (V): H 7.517 7.517 7.694 -0.177 RESID 161 (R): N 120.151 120.151 119.079 1.072 RESID 161 (R): HA 3.772 3.772 4.038 -0.266 RESID 161 (R): C 179.030 179.030 178.385 0.645 RESID 161 (R): CA 60.935 60.935 59.363 1.572 RESID 161 (R): CB 29.586 29.586 30.196 -0.610 RESID 161 (R): H 8.044 8.044 8.090 -0.046 RESID 162 (E): N 119.201 119.201 118.849 0.352 RESID 162 (E): HA 4.050 4.050 4.194 -0.144 RESID 162 (E): C 179.805 179.805 179.137 0.668 RESID 162 (E): CA 58.867 58.867 59.153 -0.286 RESID 162 (E): CB 30.330 30.330 29.718 0.612 RESID 162 (E): H 8.171 8.171 7.786 0.385 RESID 163 (I): N 123.244 123.244 119.733 3.511 RESID 163 (I): HA 3.583 3.583 3.925 -0.342 RESID 163 (I): C 178.906 178.906 178.074 0.832 RESID 163 (I): CA 66.023 66.023 64.864 1.159 RESID 163 (I): CB 38.204 38.204 37.879 0.325 RESID 163 (I): H 8.174 8.174 8.178 -0.004 RESID 164 (R): N 119.842 119.842 119.938 -0.096 RESID 164 (R): HA 4.140 4.140 4.136 0.004 RESID 164 (R): C 177.532 177.532 178.396 -0.864 RESID 164 (R): CA 58.944 58.944 59.113 -0.169 RESID 164 (R): CB 31.206 31.206 29.954 1.252 RESID 164 (R): H 8.405 8.405 7.837 0.568 RESID 165 (Q): N 116.762 116.762 116.219 0.543 RESID 165 (Q): HA 4.343 4.343 4.198 0.145 RESID 165 (Q): C 175.218 175.218 176.857 -1.639 RESID 165 (Q): CA 56.100 56.100 57.364 -1.264 RESID 165 (Q): CB 29.236 29.236 28.985 0.251 RESID 165 (Q): H 7.646 7.646 8.132 -0.486 N HA C CA CB H RESID 3 (E): 3.157 0.743 -0.281 -2.265 0.798 -0.312 RESID 4 (Y): -1.875 0.564 -0.508 -0.615 1.752 0.281 RESID 5 (K): -1.287 0.627 0.113 -0.738 0.391 0.415 RESID 6 (L): 0.257 0.523 -0.450 -1.178 0.694 0.639 RESID 7 (V): -3.387 0.772 -1.214 ----- 3.158 -0.501 RESID 8 (V): 1.058 0.217 -0.200 -0.119 0.351 0.782 RESID 9 (V): 4.387 0.059 -0.928 -0.308 1.203 0.217 RESID 10 (G): -1.111 ----- -0.331 -1.523 ----- -0.773 RESID 11 (A): 0.875 -0.356 -0.598 1.134 0.432 0.481 RESID 12 (G): -2.913 ----- 0.709 0.245 ----- 0.216 RESID 13 (G): 4.711 ----- 0.538 2.164 ----- 0.530 RESID 14 (V): 0.839 -0.529 -1.528 1.768 -1.384 0.225 RESID 15 (G): 1.119 ----- -2.093 0.628 ----- 0.598 RESID 16 (K): 4.507 -0.485 1.267 1.492 -2.097 0.870 RESID 17 (S): 7.038 -0.027 -0.504 0.703 -0.686 0.996 RESID 18 (A): 0.827 -0.099 2.188 0.060 0.345 1.339 RESID 19 (L): 4.266 -0.116 -1.792 0.858 1.613 0.783 RESID 20 (T): 1.873 -0.426 -0.946 1.821 -0.380 0.177 RESID 21 (I): 1.468 -0.087 -2.707 0.936 0.701 1.376 RESID 22 (Q): 2.880 0.274 0.208 -0.464 0.982 0.378 RESID 23 (L): 2.879 -0.292 1.336 2.166 -1.159 0.276 RESID 24 (I): -1.501 -0.242 0.689 0.152 -1.340 0.887 RESID 25 (Q): 0.800 0.314 -0.137 -1.499 0.104 0.839 RESID 26 (N): 3.451 0.409 -0.616 -0.335 1.150 -0.655 RESID 27 (H): -2.103 0.157 -2.369 -1.069 1.082 -1.254 RESID 28 (F): 5.266 1.008 0.861 -2.330 2.213 0.731 RESID 29 (V): 3.656 0.217 -1.465 -2.675 1.425 -0.239 RESID 30 (D): 0.471 -0.470 0.611 -0.338 -0.470 -0.987 RESID 31 (E): 0.286 -0.119 -1.032 0.033 0.266 -0.675 RESID 32 (Y): 3.916 -0.114 -0.912 -0.258 0.384 0.197 RESID 33 (D): 6.061 0.156 ----- -1.334 0.097 -0.355 RESID 34 (P): ----- 0.135 -0.057 -0.485 -0.031 ----- RESID 35 (S): 2.167 0.103 -0.001 0.417 -0.044 0.894 RESID 36 (I): 7.094 0.426 1.001 -0.820 0.802 -0.282 RESID 37 (E): 3.453 -0.008 3.313 0.327 0.055 -0.070 RESID 38 (D): 2.928 -0.104 -0.025 0.097 0.051 -0.453 RESID 39 (S): -0.072 0.187 0.333 -0.856 0.258 0.460 RESID 40 (Y): -1.106 -0.072 -0.238 0.455 -1.246 0.078 RESID 41 (R): 2.681 0.973 0.992 -0.881 1.323 -0.379 RESID 42 (K): 0.752 -0.081 -1.089 0.593 2.303 0.346 RESID 43 (Q): 3.358 0.886 0.407 -0.344 0.362 0.196 RESID 44 (V): 1.817 0.152 0.011 -0.119 0.792 0.384 RESID 45 (V): 1.170 -0.093 0.506 2.001 -0.987 -0.292 RESID 46 (I): -2.237 -0.098 0.733 1.065 3.456 -0.453 RESID 47 (D): 3.919 -0.087 -0.560 0.288 -1.562 0.760 RESID 48 (G): 0.597 ----- -0.127 -0.001 ----- 0.038 RESID 49 (E): 3.489 0.092 0.217 0.534 0.722 -0.398 RESID 50 (T): 3.692 0.259 -0.761 -1.207 -0.375 0.194 RESID 51 (C): 1.362 0.491 -1.807 -1.880 -0.541 0.362 RESID 52 (L): 0.474 0.282 -0.678 -1.492 0.626 -0.279 RESID 53 (L): -0.030 0.263 -0.634 -0.345 -0.312 0.175 RESID 54 (D): 1.621 0.390 -0.877 -1.686 1.559 0.532 RESID 55 (I): 0.035 0.468 -0.076 1.350 3.154 0.306 RESID 56 (L): 1.631 0.057 -0.172 -0.148 -2.293 1.059 RESID 57 (D): 1.884 -0.131 0.713 0.960 -1.073 0.066 RESID 58 (T): -1.725 0.167 -1.723 0.324 1.403 -0.732 RESID 59 (A): 1.651 0.546 1.762 -1.671 0.980 -0.214 RESID 60 (G): 6.892 ----- -0.204 0.446 ----- 0.984 RESID 61 (Q): 3.553 -0.071 0.028 0.451 0.389 0.021 RESID 62 (E): 2.928 -0.061 0.286 1.294 -0.212 0.562 RESID 63 (E): 3.341 0.246 -0.343 -1.593 1.222 0.074 RESID 64 (Y): 2.061 0.347 -0.509 -0.164 1.009 -0.008 RESID 65 (S): -0.268 0.043 -0.959 -1.610 0.302 -0.712 RESID 66 (A): 3.511 0.051 -0.116 -0.334 -0.104 0.271 RESID 67 (M): 1.794 0.349 -0.755 -1.105 -0.101 -0.093 RESID 68 (R): 1.135 -0.342 -0.908 -0.800 0.028 -0.045 RESID 69 (D): 1.014 -0.213 -0.188 0.190 0.154 0.173 RESID 70 (Q): -1.084 0.018 0.527 0.014 -0.155 0.518 RESID 71 (Y): 1.378 0.104 0.136 -0.875 -0.954 0.681 RESID 72 (M): 1.979 -0.059 -1.962 -0.648 0.332 0.654 RESID 73 (R): 1.998 -0.344 0.279 0.776 -0.221 0.213 RESID 74 (T): 1.772 -0.196 0.577 0.549 -0.494 0.195 RESID 75 (G): -0.462 ----- -1.258 2.450 ----- 0.295 RESID 76 (E): -0.890 0.446 0.123 -2.369 1.892 0.866 RESID 77 (G): -2.097 ----- -0.776 0.714 ----- -0.181 RESID 78 (F): 5.433 -0.095 -0.426 0.499 -1.063 -0.195 RESID 79 (L): 5.079 -0.310 -0.273 0.017 -2.668 -0.045 RESID 80 (C): -0.973 -0.146 -0.513 -1.633 -0.516 -0.639 RESID 81 (V): -0.393 -0.337 1.183 1.046 -1.540 0.239 RESID 82 (F): 0.695 -0.181 -1.612 0.046 -1.699 1.048 RESID 83 (A): 0.693 0.227 0.781 0.327 1.204 0.666 RESID 84 (I): -6.213 0.350 -2.578 -1.343 0.560 0.883 RESID 85 (N): 2.008 0.393 -0.492 -3.201 -0.272 -0.698 RESID 86 (N): 2.243 0.078 -0.517 -0.390 -0.088 0.286 RESID 87 (T): 4.978 -0.364 -0.251 0.191 -0.619 0.679 RESID 88 (K): 4.062 0.141 -0.085 -0.432 -0.922 0.188 RESID 89 (S): -0.128 -0.120 -0.700 0.256 0.553 0.161 RESID 90 (F): 3.179 0.241 0.128 -1.152 1.190 -0.417 RESID 91 (E): 5.206 -0.035 1.346 -0.109 -0.222 0.828 RESID 92 (D): -2.598 -0.206 -1.181 -0.765 0.392 0.400 RESID 93 (I): 3.030 -0.047 0.077 -1.010 -2.100 -0.973 RESID 94 (H): -0.774 -0.019 -0.121 0.580 0.553 0.009 RESID 95 (Q): -0.702 -0.041 1.215 -0.241 -0.254 -0.385 RESID 96 (Y): -1.154 -0.101 -0.393 1.118 -0.342 -0.589 RESID 97 (R): 0.799 -0.282 -0.611 0.995 -1.067 0.553 RESID 98 (E): -0.362 -0.113 0.143 -0.732 0.529 0.512 RESID 99 (Q): 3.140 -0.050 -0.281 -0.077 -0.004 0.499 RESID 100 (I): 1.786 -0.267 -1.103 1.241 0.804 0.183 RESID 101 (K): -0.706 -0.173 1.036 -0.024 0.391 0.402 RESID 102 (R): 1.283 0.102 1.173 -0.269 0.110 0.472 RESID 103 (V): 0.206 0.076 0.262 0.211 0.049 0.442 RESID 104 (K): 0.791 0.028 -0.968 -2.178 -1.965 0.063 RESID 105 (D): 4.408 -0.067 -0.460 -0.961 0.577 0.120 RESID 106 (S): -2.782 -0.069 -0.894 -0.822 -0.366 0.039 RESID 107 (D): -0.812 0.345 0.848 -1.510 0.906 -0.424 RESID 108 (D): 3.959 0.152 -0.694 0.125 1.029 0.407 RESID 109 (V): 7.553 -0.161 ----- 1.361 1.325 -0.008 RESID 110 (P): ----- -0.101 0.190 0.658 1.548 ----- RESID 111 (M): 4.373 0.116 -0.458 0.696 0.855 0.488 RESID 112 (V): 3.122 -0.187 -0.289 0.231 0.171 -0.153 RESID 113 (L): 3.407 -0.113 -1.525 0.476 0.200 0.817 RESID 114 (V): 2.232 0.097 -1.842 -0.033 1.149 0.018 RESID 115 (G): 3.145 ----- -2.032 1.748 ----- -0.861 RESID 116 (N): -1.063 0.982 -0.525 -1.330 1.328 0.823 RESID 117 (K): -4.003 0.355 1.723 -0.238 -0.187 -1.413 RESID 118 (C): -2.058 -0.075 -1.863 2.152 -2.157 0.666 RESID 119 (D): -2.252 -0.000 -1.353 -1.640 0.107 0.900 RESID 120 (L): 2.583 0.114 -0.641 -0.561 -0.991 -0.113 RESID 121 (A): 2.311 -0.266 2.342 1.182 -0.711 -0.271 RESID 122 (A): 0.940 -0.015 -0.647 -0.329 -1.635 -0.163 RESID 123 (R): 1.361 -0.278 0.622 0.150 1.868 0.084 RESID 124 (T): 1.223 0.161 -0.973 -0.969 -1.022 0.492 RESID 125 (V): 0.493 -0.263 0.782 0.063 1.935 -0.313 RESID 126 (E): 1.268 0.174 0.913 -0.455 -0.258 0.764 RESID 127 (S): 4.782 0.004 0.372 1.164 -0.653 0.539 RESID 128 (R): -0.752 0.075 -0.462 0.015 0.902 0.088 RESID 129 (Q): -0.620 0.086 1.717 0.034 0.620 -0.860 RESID 130 (A): 3.473 0.162 -1.329 0.586 0.545 -0.340 RESID 131 (Q): 1.337 -0.066 1.716 -0.577 -0.042 0.799 RESID 132 (D): 0.499 0.020 0.441 -0.188 -0.048 0.413 RESID 133 (L): 3.910 -0.150 0.967 0.117 0.122 0.051 RESID 134 (A): 1.464 -0.047 0.610 0.487 -0.226 0.878 RESID 135 (R): 0.935 0.218 1.361 -0.165 -0.237 -0.115 RESID 136 (S): 5.550 -0.032 -0.466 0.534 -0.940 0.305 RESID 137 (Y): 2.054 0.566 -0.908 -3.104 -0.204 -0.385 RESID 138 (G): 4.798 ----- 0.701 0.878 ----- 0.394 RESID 139 (I): -1.749 0.432 ----- 0.493 -0.790 0.470 RESID 140 (P): ----- 0.132 -0.693 -0.093 0.451 ----- RESID 141 (Y): 1.321 0.465 -0.138 -1.645 0.127 -0.060 RESID 142 (I): 2.896 -0.278 -1.253 -0.533 0.841 0.006 RESID 143 (E): 0.168 0.445 0.630 0.141 -1.430 -0.766 RESID 144 (T): -0.734 -0.102 3.038 -0.525 1.805 0.746 RESID 145 (S): -1.405 -0.168 2.611 0.706 -1.501 0.692 RESID 146 (A): 4.799 -0.489 -0.951 0.778 -0.648 0.814 RESID 147 (K): -0.511 -0.904 -0.061 -0.017 1.440 -0.763 RESID 148 (T): -0.636 -0.156 1.852 0.609 1.187 0.031 RESID 149 (R): 2.559 -0.442 0.833 2.790 3.465 0.339 RESID 150 (Q): 4.136 -0.308 0.569 2.036 -1.458 0.419 RESID 151 (G): 2.133 ----- -1.302 0.430 ----- -0.081 RESID 152 (V): 2.831 -0.349 -0.723 2.409 0.116 -1.033 RESID 153 (E): -0.032 -0.584 -1.417 0.419 0.016 -0.384 RESID 154 (D): -1.068 -0.432 1.640 0.128 -0.519 -0.474 RESID 155 (A): 2.935 -0.288 -1.611 1.687 -1.031 1.258 RESID 156 (F): -4.103 -0.185 0.175 0.711 0.927 -0.263 RESID 157 (Y): 3.747 0.176 0.969 -2.449 -2.066 1.210 RESID 158 (T): 2.994 -0.176 -0.521 1.518 -0.604 1.009 RESID 159 (L): -0.699 -0.342 -0.240 0.040 -1.334 -0.604 RESID 160 (V): 1.587 -0.673 -0.019 1.167 -0.564 -0.177 RESID 161 (R): 1.072 -0.266 0.645 1.572 -0.610 -0.046 RESID 162 (E): 0.352 -0.144 0.668 -0.286 0.612 0.385 RESID 163 (I): 3.511 -0.342 0.832 1.159 0.325 -0.004 RESID 164 (R): -0.096 0.004 -0.864 -0.169 1.252 0.568 RESID 165 (Q): 0.543 0.145 -1.639 -1.264 0.251 -0.486 DATA CS_STAT_INFO N RMS: 2.861 ppm Count: 161 Average Difference: -1.505 +/- 2.441 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 175 Average Difference: -0.016 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 1.082 ppm Count: 161 Average Difference: 0.140 +/- 1.076 ppm DATA CS_STAT_INFO CA RMS: 1.120 ppm Count: 163 Average Difference: 0.024 +/- 1.123 ppm DATA CS_STAT_INFO CB RMS: 1.130 ppm Count: 153 Average Difference: -0.134 +/- 1.126 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 161 Average Difference: -0.157 +/- 0.550 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (T): N 124.188 124.188 117.102 7.086 RESID 2 (T): HA 3.983 3.983 4.471 -0.488 RESID 2 (T): C 171.971 171.971 173.088 -1.117 RESID 2 (T): CA 63.551 63.551 61.692 1.859 RESID 2 (T): CB 69.619 69.619 70.563 -0.944 RESID 2 (T): H 8.667 8.667 8.378 0.289 RESID 3 (E): N 127.895 127.895 124.462 3.433 RESID 3 (E): HA 5.280 5.280 4.414 0.866 RESID 3 (E): C 175.089 175.089 175.171 -0.082 RESID 3 (E): CA 53.636 53.636 55.848 -2.212 RESID 3 (E): CB 32.029 32.029 31.294 0.735 RESID 3 (E): H 8.316 8.316 8.507 -0.191 RESID 4 (Y): N 123.375 123.375 125.167 -1.792 RESID 4 (Y): HA 5.131 5.131 4.704 0.427 RESID 4 (Y): C 174.621 174.621 174.925 -0.304 RESID 4 (Y): CA 56.649 56.649 56.464 0.185 RESID 4 (Y): CB 41.323 41.323 39.815 1.508 RESID 4 (Y): H 8.739 8.739 8.315 0.424 RESID 5 (K): N 125.147 125.147 126.635 -1.488 RESID 5 (K): HA 5.168 5.168 4.516 0.652 RESID 5 (K): C 175.291 175.291 175.234 0.057 RESID 5 (K): CA 55.145 55.145 56.207 -1.062 RESID 5 (K): CB 32.225 32.225 31.953 0.272 RESID 5 (K): H 9.142 9.142 8.898 0.244 RESID 6 (L): N 127.306 127.306 127.565 -0.259 RESID 6 (L): HA 4.970 4.970 4.620 0.350 RESID 6 (L): C 175.298 175.298 175.750 -0.452 RESID 6 (L): CA 52.743 52.743 54.093 -1.350 RESID 6 (L): CB 43.063 43.063 42.446 0.617 RESID 6 (L): H 9.150 9.150 8.902 0.248 RESID 7 (V): N 123.170 123.170 126.322 -3.152 RESID 7 (V): HA 4.827 4.827 4.514 0.313 RESID 7 (V): C 174.230 174.230 175.589 -1.359 RESID 7 (V): CB 34.048 34.048 31.801 2.247 RESID 7 (V): H 8.113 8.113 8.535 -0.422 RESID 8 (V): N 129.854 129.854 128.230 1.624 RESID 8 (V): HA 4.669 4.669 4.468 0.201 RESID 8 (V): C 175.377 175.377 175.338 0.039 RESID 8 (V): CA 61.935 61.935 62.032 -0.097 RESID 8 (V): CB 32.496 32.496 32.265 0.231 RESID 8 (V): H 8.707 8.707 8.405 0.302 RESID 9 (V): N 121.835 121.835 116.881 4.954 RESID 9 (V): HA 4.616 4.616 4.546 0.070 RESID 9 (V): C 172.824 172.824 174.036 -1.212 RESID 9 (V): CA 58.963 58.963 58.882 0.081 RESID 9 (V): CB 35.405 35.405 34.247 1.158 RESID 9 (V): H 9.107 9.107 8.872 0.235 RESID 10 (G): N 109.233 109.233 110.018 -0.785 RESID 10 (G): C 172.504 172.504 172.348 0.156 RESID 10 (G): CA 43.848 43.848 45.880 -2.032 RESID 10 (G): H 7.394 7.394 8.441 -1.047 RESID 11 (A): N 123.120 123.120 123.875 -0.755 RESID 11 (A): HA 4.547 4.547 4.687 -0.140 RESID 11 (A): C 177.371 177.371 177.094 0.277 RESID 11 (A): CA 52.236 52.236 52.058 0.178 RESID 11 (A): CB 19.807 19.807 19.471 0.336 RESID 11 (A): H 9.054 9.054 7.973 1.081 RESID 12 (G): N 107.391 107.391 113.752 -6.361 RESID 12 (G): C 176.858 176.858 174.592 2.266 RESID 12 (G): CA 46.465 46.465 46.911 -0.446 RESID 12 (G): H 8.694 8.694 9.056 -0.362 RESID 13 (G): N 114.596 114.596 110.032 4.564 RESID 13 (G): C 174.661 174.661 174.538 0.123 RESID 13 (G): CA 46.545 46.545 45.019 1.526 RESID 13 (G): H 8.916 8.916 8.312 0.604 RESID 14 (V): N 113.376 113.376 116.618 -3.242 RESID 14 (V): HA 4.008 4.008 3.588 0.420 RESID 14 (V): C 174.469 174.469 175.561 -1.092 RESID 14 (V): CA 62.825 62.825 62.584 0.241 RESID 14 (V): CB 31.740 31.740 30.468 1.272 RESID 14 (V): H 7.427 7.427 8.315 -0.888 RESID 15 (G): N 109.392 109.392 104.504 4.888 RESID 15 (G): C 173.254 173.254 175.444 -2.190 RESID 15 (G): CA 45.708 45.708 46.141 -0.433 RESID 15 (G): H 8.388 8.388 8.339 0.049 RESID 16 (K): N 124.844 124.844 119.089 5.755 RESID 16 (K): HA 3.537 3.537 4.088 -0.551 RESID 16 (K): C 179.106 179.106 178.099 1.007 RESID 16 (K): CA 60.990 60.990 59.038 1.952 RESID 16 (K): CB 29.967 29.967 32.311 -2.344 RESID 16 (K): H 9.097 9.097 8.431 0.666 RESID 17 (S): N 121.228 121.228 114.291 6.937 RESID 17 (S): HA 4.292 4.292 4.629 -0.337 RESID 17 (S): C 175.697 175.697 176.194 -0.497 RESID 17 (S): CA 61.346 61.346 60.206 1.140 RESID 17 (S): CB 61.337 61.337 62.593 -1.256 RESID 17 (S): H 9.546 9.546 8.281 1.265 RESID 18 (A): N 126.557 126.557 125.867 0.690 RESID 18 (A): HA 3.946 3.946 3.923 0.023 RESID 18 (A): C 181.834 181.834 179.219 2.615 RESID 18 (A): CA 54.587 54.587 54.807 -0.220 RESID 18 (A): CB 18.539 18.539 18.044 0.495 RESID 18 (A): H 9.189 9.189 8.228 0.961 RESID 19 (L): N 121.712 121.712 116.121 5.591 RESID 19 (L): HA 3.878 3.878 3.940 -0.062 RESID 19 (L): C 177.485 177.485 179.366 -1.881 RESID 19 (L): CA 58.729 58.729 57.668 1.061 RESID 19 (L): CB 43.227 43.227 41.538 1.689 RESID 19 (L): H 8.817 8.817 7.663 1.154 RESID 20 (T): N 118.148 118.148 115.584 2.564 RESID 20 (T): HA 3.401 3.401 3.836 -0.435 RESID 20 (T): C 175.714 175.714 176.303 -0.589 RESID 20 (T): CA 68.122 68.122 66.029 2.093 RESID 20 (T): CB 68.196 68.196 68.822 -0.626 RESID 20 (T): H 7.517 7.517 7.449 0.068 RESID 21 (I): N 121.987 121.987 120.639 1.348 RESID 21 (I): HA 3.302 3.302 3.341 -0.039 RESID 21 (I): C 175.380 175.380 177.710 -2.330 RESID 21 (I): CA 64.278 64.278 62.217 2.061 RESID 21 (I): CB 36.758 36.758 35.774 0.984 RESID 21 (I): H 8.950 8.950 7.742 1.208 RESID 22 (Q): N 121.898 121.898 119.460 2.438 RESID 22 (Q): HA 4.334 4.334 3.999 0.335 RESID 22 (Q): C 179.058 179.058 178.630 0.428 RESID 22 (Q): CA 58.796 58.796 58.602 0.194 RESID 22 (Q): CB 29.752 29.752 28.226 1.526 RESID 22 (Q): H 8.094 8.094 8.329 -0.235 RESID 23 (L): N 121.426 121.426 117.338 4.088 RESID 23 (L): HA 3.765 3.765 4.154 -0.389 RESID 23 (L): C 178.155 178.155 176.225 1.930 RESID 23 (L): CA 58.304 58.304 55.894 2.410 RESID 23 (L): CB 40.637 40.637 41.709 -1.072 RESID 23 (L): H 7.746 7.746 7.421 0.325 RESID 24 (I): N 115.325 115.325 117.234 -1.909 RESID 24 (I): HA 3.697 3.697 3.927 -0.230 RESID 24 (I): C 177.421 177.421 177.627 -0.206 RESID 24 (I): CA 62.050 62.050 61.845 0.205 RESID 24 (I): CB 37.183 37.183 37.964 -0.781 RESID 24 (I): H 8.115 8.115 7.271 0.844 RESID 25 (Q): N 117.213 117.213 118.085 -0.872 RESID 25 (Q): HA 4.539 4.539 4.211 0.328 RESID 25 (Q): C 176.149 176.149 175.789 0.360 RESID 25 (Q): CA 55.234 55.234 56.505 -1.271 RESID 25 (Q): CB 30.184 30.184 29.680 0.504 RESID 25 (Q): H 8.887 8.887 7.910 0.977 RESID 26 (N): N 117.820 117.820 114.051 3.769 RESID 26 (N): HA 4.807 4.807 4.456 0.351 RESID 26 (N): C 174.051 174.051 173.477 0.574 RESID 26 (N): CA 54.310 54.310 53.929 0.381 RESID 26 (N): CB 37.184 37.184 36.570 0.614 RESID 26 (N): H 7.982 7.982 8.170 -0.188 RESID 27 (H): N 112.968 112.968 111.736 1.232 RESID 27 (H): HA 4.889 4.889 4.740 0.149 RESID 27 (H): C 172.514 172.514 173.525 -1.011 RESID 27 (H): CA 54.314 54.314 54.541 -0.227 RESID 27 (H): CB 32.616 32.616 31.411 1.205 RESID 27 (H): H 6.804 6.804 6.948 -0.144 RESID 28 (F): N 123.605 123.605 123.009 0.596 RESID 28 (F): HA 4.914 4.914 4.503 0.411 RESID 28 (F): C 174.641 174.641 176.090 -1.449 RESID 28 (F): CA 55.754 55.754 57.710 -1.956 RESID 28 (F): CB 40.573 40.573 39.367 1.206 RESID 28 (F): H 8.462 8.462 8.673 -0.211 RESID 29 (V): N 126.695 126.695 126.415 0.280 RESID 29 (V): HA 3.911 3.911 4.212 -0.301 RESID 29 (V): C 173.764 173.764 176.702 -2.938 RESID 29 (V): CA 61.275 61.275 64.405 -3.130 RESID 29 (V): CB 33.154 33.154 32.340 0.814 RESID 29 (V): H 7.537 7.537 8.770 -1.233 RESID 30 (D): N 123.271 123.271 118.339 4.932 RESID 30 (D): HA 4.185 4.185 4.038 0.147 RESID 30 (D): C 176.129 176.129 175.430 0.699 RESID 30 (D): CA 54.662 54.662 56.235 -1.573 RESID 30 (D): CB 41.323 41.323 40.185 1.138 RESID 30 (D): H 7.618 7.618 8.895 -1.277 RESID 31 (E): N 119.730 119.730 117.221 2.509 RESID 31 (E): HA 4.262 4.262 4.375 -0.113 RESID 31 (E): C 174.901 174.901 174.589 0.312 RESID 31 (E): CA 56.137 56.137 56.380 -0.243 RESID 31 (E): CB 30.459 30.459 30.364 0.095 RESID 31 (E): H 7.857 7.857 8.346 -0.489 RESID 32 (Y): N 123.296 123.296 122.244 1.052 RESID 32 (Y): HA 4.486 4.486 4.792 -0.306 RESID 32 (Y): C 174.370 174.370 173.710 0.660 RESID 32 (Y): CA 57.511 57.511 58.187 -0.676 RESID 32 (Y): CB 39.199 39.199 40.232 -1.033 RESID 32 (Y): H 8.244 8.244 8.007 0.237 RESID 33 (D): N 127.452 127.452 124.424 3.028 RESID 33 (D): HA 4.891 4.891 4.536 0.355 RESID 33 (D): CA 51.207 51.207 51.330 -0.123 RESID 33 (D): CB 41.837 41.837 41.787 0.050 RESID 33 (D): H 8.158 8.158 8.069 0.089 RESID 34 (P): HA 4.405 4.405 4.444 -0.039 RESID 34 (P): C 176.938 176.938 176.324 0.614 RESID 34 (P): CA 63.068 63.068 62.446 0.622 RESID 34 (P): CB 32.089 32.089 30.354 1.735 RESID 35 (S): N 117.575 117.575 114.499 3.076 RESID 35 (S): HA 4.433 4.433 3.966 0.467 RESID 35 (S): C 174.777 174.777 173.569 1.208 RESID 35 (S): CA 58.346 58.346 58.921 -0.575 RESID 35 (S): CB 63.704 63.704 62.501 1.203 RESID 35 (S): H 8.495 8.495 8.285 0.210 RESID 36 (I): N 123.018 123.018 115.169 7.849 RESID 36 (I): HA 4.219 4.219 4.317 -0.098 RESID 36 (I): C 175.966 175.966 175.242 0.724 RESID 36 (I): CA 61.665 61.665 59.069 2.596 RESID 36 (I): CB 38.745 38.745 40.530 -1.785 RESID 36 (I): H 7.919 7.919 7.507 0.412 RESID 37 (E): N 124.699 124.699 122.303 2.396 RESID 37 (E): HA 4.381 4.381 4.225 0.156 RESID 37 (E): C 179.069 179.069 175.604 3.465 RESID 37 (E): CA 56.223 56.223 56.109 0.114 RESID 37 (E): CB 30.616 30.616 29.057 1.559 RESID 37 (E): H 8.201 8.201 8.585 -0.384 RESID 38 (D): N 121.902 121.902 115.434 6.468 RESID 38 (D): HA 4.622 4.622 4.244 0.378 RESID 38 (D): C 174.634 174.634 174.756 -0.122 RESID 38 (D): CA 54.095 54.095 55.353 -1.258 RESID 38 (D): CB 41.837 41.837 40.010 1.827 RESID 38 (D): H 8.094 8.094 8.305 -0.211 RESID 39 (S): N 114.779 114.779 113.202 1.577 RESID 39 (S): HA 4.923 4.923 4.935 -0.012 RESID 39 (S): C 173.339 173.339 173.011 0.328 RESID 39 (S): CA 57.023 57.023 57.363 -0.340 RESID 39 (S): CB 64.751 64.751 64.715 0.036 RESID 39 (S): H 7.792 7.792 7.271 0.521 RESID 40 (Y): N 124.235 124.235 124.565 -0.330 RESID 40 (Y): HA 4.662 4.662 4.752 -0.090 RESID 40 (Y): C 173.910 173.910 173.858 0.052 RESID 40 (Y): CA 56.944 56.944 56.789 0.155 RESID 40 (Y): CB 41.323 41.323 41.918 -0.595 RESID 40 (Y): H 8.976 8.976 9.047 -0.071 RESID 41 (R): N 121.906 121.906 117.951 3.955 RESID 41 (R): HA 5.802 5.802 5.420 0.382 RESID 41 (R): C 176.150 176.150 175.039 1.111 RESID 41 (R): CA 54.129 54.129 54.288 -0.159 RESID 41 (R): CB 34.105 34.105 34.309 -0.204 RESID 41 (R): H 8.238 8.238 8.483 -0.245 RESID 42 (K): N 123.924 123.924 119.565 4.359 RESID 42 (K): HA 4.508 4.508 4.465 0.043 RESID 42 (K): C 173.710 173.710 173.945 -0.235 RESID 42 (K): CA 55.651 55.651 55.711 -0.060 RESID 42 (K): CB 38.139 38.139 36.711 1.428 RESID 42 (K): H 8.705 8.705 8.240 0.465 RESID 43 (Q): N 130.301 130.301 125.296 5.005 RESID 43 (Q): HA 5.230 5.230 4.693 0.537 RESID 43 (Q): C 175.254 175.254 175.016 0.238 RESID 43 (Q): CA 55.496 55.496 55.015 0.481 RESID 43 (Q): CB 29.892 29.892 30.022 -0.130 RESID 43 (Q): H 8.897 8.897 8.576 0.321 RESID 44 (V): N 122.354 122.354 121.067 1.287 RESID 44 (V): HA 4.772 4.772 4.671 0.101 RESID 44 (V): C 173.116 173.116 173.316 -0.200 RESID 44 (V): CA 59.238 59.238 59.427 -0.189 RESID 44 (V): CB 35.888 35.888 35.563 0.325 RESID 44 (V): H 9.104 9.104 8.321 0.783 RESID 45 (V): N 122.385 122.385 120.737 1.648 RESID 45 (V): HA 4.462 4.462 4.328 0.134 RESID 45 (V): C 175.450 175.450 175.180 0.270 RESID 45 (V): CA 61.832 61.832 61.756 0.076 RESID 45 (V): CB 32.228 32.228 31.247 0.981 RESID 45 (V): H 8.100 8.100 8.281 -0.181 RESID 46 (I): N 126.953 126.953 127.859 -0.906 RESID 46 (I): HA 3.995 3.995 4.186 -0.191 RESID 46 (I): C 176.424 176.424 176.007 0.417 RESID 46 (I): CA 60.343 60.343 60.429 -0.086 RESID 46 (I): CB 40.096 40.096 39.499 0.597 RESID 46 (I): H 8.118 8.118 7.809 0.309 RESID 47 (D): N 132.206 132.206 127.513 4.693 RESID 47 (D): HA 4.267 4.267 4.381 -0.114 RESID 47 (D): C 176.121 176.121 176.360 -0.239 RESID 47 (D): CA 55.267 55.267 54.499 0.768 RESID 47 (D): CB 39.203 39.203 40.205 -1.002 RESID 47 (D): H 9.605 9.605 9.071 0.534 RESID 48 (G): N 104.275 104.275 104.621 -0.346 RESID 48 (G): C 173.219 173.219 173.757 -0.538 RESID 48 (G): CA 45.318 45.318 45.552 -0.234 RESID 48 (G): H 8.332 8.332 8.615 -0.283 RESID 49 (E): N 123.384 123.384 119.592 3.792 RESID 49 (E): HA 4.691 4.691 4.579 0.112 RESID 49 (E): C 175.614 175.614 175.392 0.222 RESID 49 (E): CA 54.719 54.719 55.116 -0.397 RESID 49 (E): CB 31.803 31.803 32.040 -0.237 RESID 49 (E): H 7.684 7.684 7.527 0.157 RESID 50 (T): N 127.153 127.153 123.609 3.544 RESID 50 (T): HA 4.727 4.727 4.538 0.189 RESID 50 (T): C 173.530 173.530 174.266 -0.736 RESID 50 (T): CA 63.521 63.521 64.146 -0.625 RESID 50 (T): CB 68.478 68.478 69.157 -0.679 RESID 50 (T): H 8.951 8.951 8.579 0.372 RESID 51 (C): N 124.835 124.835 123.988 0.847 RESID 51 (C): HA 5.086 5.086 4.876 0.210 RESID 51 (C): C 170.937 170.937 172.847 -1.910 RESID 51 (C): CA 56.423 56.423 58.060 -1.637 RESID 51 (C): CB 31.549 31.549 31.776 -0.227 RESID 51 (C): H 9.424 9.424 8.565 0.859 RESID 52 (L): N 123.111 123.111 122.267 0.844 RESID 52 (L): HA 4.943 4.943 4.921 0.022 RESID 52 (L): C 175.044 175.044 175.855 -0.811 RESID 52 (L): CA 53.372 53.372 54.075 -0.703 RESID 52 (L): CB 44.304 44.304 43.684 0.621 RESID 52 (L): H 8.803 8.803 9.028 -0.225 RESID 53 (L): N 124.540 124.540 124.415 0.125 RESID 53 (L): HA 4.888 4.888 4.688 0.200 RESID 53 (L): C 174.358 174.358 175.210 -0.852 RESID 53 (L): CA 53.490 53.490 53.935 -0.445 RESID 53 (L): CB 42.195 42.195 42.548 -0.353 RESID 53 (L): H 9.054 9.054 9.276 -0.222 RESID 54 (D): N 126.666 126.666 125.917 0.749 RESID 54 (D): HA 5.225 5.225 5.001 0.224 RESID 54 (D): C 174.846 174.846 175.274 -0.428 RESID 54 (D): CA 53.040 53.040 53.443 -0.403 RESID 54 (D): CB 42.622 42.622 41.425 1.197 RESID 54 (D): H 8.739 8.739 8.610 0.129 RESID 55 (I): N 125.100 125.100 125.393 -0.293 RESID 55 (I): HA 4.690 4.690 4.584 0.106 RESID 55 (I): C 174.745 174.745 174.837 -0.092 RESID 55 (I): CA 60.331 60.331 58.858 1.473 RESID 55 (I): CB 39.682 39.682 36.829 2.853 RESID 55 (I): H 9.115 9.115 8.651 0.464 RESID 56 (L): N 131.208 131.208 130.126 1.082 RESID 56 (L): HA 4.667 4.667 4.631 0.036 RESID 56 (L): C 174.063 174.063 174.008 0.055 RESID 56 (L): CA 53.795 53.795 53.852 -0.057 RESID 56 (L): CB 42.256 42.256 44.653 -2.397 RESID 56 (L): H 9.014 9.014 8.962 0.052 RESID 57 (D): N 128.415 128.415 128.463 -0.048 RESID 57 (D): HA 4.783 4.783 4.894 -0.111 RESID 57 (D): C 176.341 176.341 176.031 0.310 RESID 57 (D): CA 52.988 52.988 53.545 -0.558 RESID 57 (D): CB 41.837 41.837 42.506 -0.669 RESID 57 (D): H 8.657 8.657 8.006 0.651 RESID 58 (T): N 114.950 114.950 118.982 -4.032 RESID 58 (T): HA 4.425 4.425 4.351 0.074 RESID 58 (T): C 172.734 172.734 173.575 -0.841 RESID 58 (T): CA 61.488 61.488 60.797 0.691 RESID 58 (T): CB 71.398 71.398 70.925 0.473 RESID 58 (T): H 7.369 7.369 7.698 -0.329 RESID 59 (A): N 123.940 123.940 122.558 1.382 RESID 59 (A): HA 4.764 4.764 4.570 0.194 RESID 59 (A): C 179.480 179.480 178.345 1.135 RESID 59 (A): CA 51.422 51.422 50.938 0.484 RESID 59 (A): CB 20.796 20.796 20.737 0.059 RESID 59 (A): H 8.329 8.329 8.048 0.281 RESID 60 (G): N 112.527 112.527 107.442 5.085 RESID 60 (G): C 174.938 174.938 175.094 -0.156 RESID 60 (G): CA 46.057 46.057 47.343 -1.286 RESID 60 (G): H 9.397 9.397 8.805 0.592 RESID 61 (Q): N 120.877 120.877 118.680 2.197 RESID 61 (Q): HA 4.422 4.422 4.458 -0.036 RESID 61 (Q): C 176.298 176.298 176.309 -0.011 RESID 61 (Q): CA 56.355 56.355 56.718 -0.362 RESID 61 (Q): CB 29.438 29.438 30.003 -0.565 RESID 61 (Q): H 8.237 8.237 8.122 0.115 RESID 62 (E): N 123.751 123.751 119.530 4.221 RESID 62 (E): HA 4.208 4.208 4.068 0.140 RESID 62 (E): C 177.032 177.032 174.987 2.045 RESID 62 (E): CA 57.801 57.801 57.312 0.489 RESID 62 (E): CB 29.834 29.834 28.922 0.912 RESID 62 (E): H 8.738 8.738 8.639 0.099 RESID 63 (E): N 121.861 121.861 114.070 7.791 RESID 63 (E): HA 4.228 4.228 3.868 0.360 RESID 63 (E): C 176.145 176.145 175.051 1.094 RESID 63 (E): CA 57.026 57.026 57.291 -0.265 RESID 63 (E): CB 30.231 30.231 28.758 1.474 RESID 63 (E): H 8.607 8.607 8.499 0.108 RESID 64 (Y): N 121.801 121.801 120.251 1.550 RESID 64 (Y): HA 4.587 4.587 4.649 -0.062 RESID 64 (Y): C 175.965 175.965 175.210 0.755 RESID 64 (Y): CA 58.160 58.160 57.784 0.376 RESID 64 (Y): CB 38.288 38.288 38.778 -0.490 RESID 64 (Y): H 8.225 8.225 8.161 0.064 RESID 65 (S): N 120.137 120.137 121.601 -1.464 RESID 65 (S): HA 4.269 4.269 4.466 -0.197 RESID 65 (S): C 174.912 174.912 175.679 -0.767 RESID 65 (S): CA 58.755 58.755 58.280 0.475 RESID 65 (S): CB 63.755 63.755 64.360 -0.605 RESID 65 (S): H 7.884 7.884 8.738 -0.854 RESID 66 (A): N 127.848 127.848 125.693 2.155 RESID 66 (A): HA 4.193 4.193 4.051 0.142 RESID 66 (A): C 179.820 179.820 179.788 0.032 RESID 66 (A): CA 54.595 54.595 55.139 -0.544 RESID 66 (A): CB 18.264 18.264 18.260 0.004 RESID 66 (A): H 8.706 8.706 8.698 0.008 RESID 67 (M): N 118.448 118.448 117.639 0.809 RESID 67 (M): HA 4.271 4.271 3.914 0.357 RESID 67 (M): C 177.098 177.098 177.586 -0.488 RESID 67 (M): CA 56.915 56.915 58.217 -1.302 RESID 67 (M): CB 32.031 32.031 32.101 -0.070 RESID 67 (M): H 8.007 8.007 8.071 -0.064 RESID 68 (R): N 121.351 121.351 119.149 2.202 RESID 68 (R): HA 3.793 3.793 4.090 -0.297 RESID 68 (R): C 177.730 177.730 178.364 -0.634 RESID 68 (R): CA 59.093 59.093 59.769 -0.676 RESID 68 (R): CB 30.118 30.118 29.481 0.637 RESID 68 (R): H 7.761 7.761 8.283 -0.522 RESID 69 (D): N 119.938 119.938 117.923 2.015 RESID 69 (D): HA 4.286 4.286 4.445 -0.159 RESID 69 (D): C 177.998 177.998 178.316 -0.318 RESID 69 (D): CA 57.555 57.555 57.413 0.141 RESID 69 (D): CB 40.401 40.401 40.644 -0.242 RESID 69 (D): H 8.077 8.077 7.833 0.244 RESID 70 (Q): N 119.151 119.151 119.473 -0.322 RESID 70 (Q): HA 4.050 4.050 4.063 -0.013 RESID 70 (Q): C 178.837 178.837 178.501 0.336 RESID 70 (Q): CA 58.920 58.920 58.543 0.377 RESID 70 (Q): CB 28.063 28.063 28.069 -0.006 RESID 70 (Q): H 7.789 7.789 7.286 0.503 RESID 71 (Y): N 119.847 119.847 118.508 1.339 RESID 71 (Y): HA 4.548 4.548 4.391 0.157 RESID 71 (Y): C 178.680 178.680 179.020 -0.340 RESID 71 (Y): CA 58.785 58.785 60.154 -1.369 RESID 71 (Y): CB 36.986 36.986 37.712 -0.726 RESID 71 (Y): H 8.131 8.131 7.866 0.265 RESID 72 (M): N 119.987 119.987 117.124 2.863 RESID 72 (M): HA 4.402 4.402 4.621 -0.219 RESID 72 (M): C 177.008 177.008 178.379 -1.371 RESID 72 (M): CA 59.028 59.028 59.387 -0.359 RESID 72 (M): CB 32.709 32.709 32.580 0.129 RESID 72 (M): H 8.380 8.380 8.102 0.278 RESID 73 (R): N 117.792 117.792 115.760 2.032 RESID 73 (R): HA 3.914 3.914 4.291 -0.377 RESID 73 (R): C 178.169 178.169 177.559 0.610 RESID 73 (R): CA 59.493 59.493 58.283 1.210 RESID 73 (R): CB 30.100 30.100 30.768 -0.668 RESID 73 (R): H 7.992 7.992 7.674 0.318 RESID 74 (T): N 110.012 110.012 107.751 2.261 RESID 74 (T): HA 4.242 4.242 4.381 -0.139 RESID 74 (T): C 175.640 175.640 175.051 0.589 RESID 74 (T): CA 62.863 62.863 62.555 0.308 RESID 74 (T): CB 69.808 69.808 70.041 -0.233 RESID 74 (T): H 7.718 7.718 7.257 0.461 RESID 75 (G): N 109.297 109.297 109.894 -0.597 RESID 75 (G): C 172.419 172.419 173.589 -1.170 RESID 75 (G): CA 46.504 46.504 44.520 1.984 RESID 75 (G): H 7.852 7.852 7.507 0.345 RESID 76 (E): N 122.399 122.399 123.396 -0.997 RESID 76 (E): HA 4.523 4.523 4.132 0.391 RESID 76 (E): C 176.409 176.409 175.811 0.598 RESID 76 (E): CA 56.469 56.469 58.163 -1.694 RESID 76 (E): CB 32.049 32.049 30.472 1.577 RESID 76 (E): H 8.879 8.879 8.261 0.618 RESID 77 (G): N 102.282 102.282 104.330 -2.048 RESID 77 (G): C 170.803 170.803 171.580 -0.777 RESID 77 (G): CA 45.453 45.453 44.705 0.748 RESID 77 (G): H 7.192 7.192 7.247 -0.055 RESID 78 (F): N 122.648 122.648 119.445 3.203 RESID 78 (F): HA 5.448 5.448 5.622 -0.174 RESID 78 (F): C 173.734 173.734 174.237 -0.503 RESID 78 (F): CA 57.065 57.065 55.778 1.287 RESID 78 (F): CB 42.997 42.997 43.123 -0.126 RESID 78 (F): H 8.224 8.224 8.386 -0.162 RESID 79 (L): N 127.298 127.298 123.358 3.940 RESID 79 (L): HA 4.690 4.690 5.013 -0.323 RESID 79 (L): C 174.690 174.690 175.108 -0.418 RESID 79 (L): CA 53.981 53.981 54.053 -0.072 RESID 79 (L): CB 43.058 43.058 46.013 -2.955 RESID 79 (L): H 9.189 9.189 8.853 0.336 RESID 80 (C): N 125.581 125.581 126.787 -1.206 RESID 80 (C): HA 4.689 4.689 4.930 -0.241 RESID 80 (C): C 172.664 172.664 174.090 -1.426 RESID 80 (C): CA 57.767 57.767 57.533 0.234 RESID 80 (C): CB 27.397 27.397 26.601 0.796 RESID 80 (C): H 8.720 8.720 9.367 -0.647 RESID 81 (V): N 127.252 127.252 128.275 -1.023 RESID 81 (V): HA 4.983 4.983 4.598 0.385 RESID 81 (V): C 175.119 175.119 174.670 0.449 RESID 81 (V): CA 61.275 61.275 61.817 -0.542 RESID 81 (V): CB 33.407 33.407 31.915 1.492 RESID 81 (V): H 9.028 9.028 9.026 0.002 RESID 82 (F): N 125.157 125.157 125.999 -0.842 RESID 82 (F): HA 4.992 4.992 5.244 -0.252 RESID 82 (F): C 171.162 171.162 173.405 -2.243 RESID 82 (F): CA 55.349 55.349 54.343 1.006 RESID 82 (F): CB 40.430 40.430 42.841 -2.411 RESID 82 (F): H 9.306 9.306 8.771 0.535 RESID 83 (A): N 122.321 122.321 123.522 -1.201 RESID 83 (A): HA 5.082 5.082 4.558 0.524 RESID 83 (A): C 179.267 179.267 178.491 0.776 RESID 83 (A): CA 49.635 49.635 49.683 -0.048 RESID 83 (A): CB 21.739 21.739 19.586 2.153 RESID 83 (A): H 8.692 8.692 8.414 0.278 RESID 84 (I): N 114.459 114.459 120.699 -6.240 RESID 84 (I): HA 4.054 4.054 3.411 0.643 RESID 84 (I): C 174.164 174.164 176.287 -2.123 RESID 84 (I): CA 63.169 63.169 63.936 -0.767 RESID 84 (I): CB 38.174 38.174 37.455 0.720 RESID 84 (I): H 8.461 8.461 7.412 1.049 RESID 85 (N): N 118.240 118.240 115.193 3.047 RESID 85 (N): HA 5.049 5.049 4.865 0.184 RESID 85 (N): C 174.583 174.583 175.117 -0.534 RESID 85 (N): CA 52.161 52.161 54.099 -1.938 RESID 85 (N): CB 38.132 38.132 38.929 -0.797 RESID 85 (N): H 7.906 7.906 8.288 -0.382 RESID 86 (N): N 120.345 120.345 118.935 1.410 RESID 86 (N): HA 5.080 5.080 5.002 0.078 RESID 86 (N): C 175.090 175.090 175.471 -0.381 RESID 86 (N): CA 52.041 52.041 52.350 -0.309 RESID 86 (N): CB 39.203 39.203 39.067 0.136 RESID 86 (N): H 7.931 7.931 7.679 0.252 RESID 87 (T): N 125.665 125.665 119.633 6.032 RESID 87 (T): HA 3.772 3.772 4.099 -0.327 RESID 87 (T): C 176.012 176.012 176.095 -0.083 RESID 87 (T): CA 66.753 66.753 66.117 0.636 RESID 87 (T): CB 68.400 68.400 69.133 -0.733 RESID 87 (T): H 9.272 9.272 8.419 0.853 RESID 88 (K): N 125.404 125.404 121.007 4.397 RESID 88 (K): HA 4.186 4.186 4.034 0.152 RESID 88 (K): C 178.027 178.027 178.428 -0.401 RESID 88 (K): CA 59.359 59.359 59.709 -0.350 RESID 88 (K): CB 31.292 31.292 31.993 -0.701 RESID 88 (K): H 8.456 8.456 8.302 0.154 RESID 89 (S): N 115.491 115.491 115.200 0.291 RESID 89 (S): HA 4.188 4.188 4.514 -0.326 RESID 89 (S): C 175.751 175.751 176.523 -0.772 RESID 89 (S): CA 61.751 61.751 61.792 -0.041 RESID 89 (S): CB 63.530 63.530 63.131 0.399 RESID 89 (S): H 7.970 7.970 7.751 0.219 RESID 90 (F): N 125.899 125.899 120.600 5.299 RESID 90 (F): HA 4.037 4.037 4.190 -0.153 RESID 90 (F): C 177.267 177.267 177.233 0.034 RESID 90 (F): CA 59.688 59.688 60.542 -0.854 RESID 90 (F): CB 40.175 40.175 38.900 1.275 RESID 90 (F): H 7.419 7.419 8.042 -0.623 RESID 91 (E): N 122.834 122.834 117.176 5.658 RESID 91 (E): HA 3.787 3.787 4.007 -0.220 RESID 91 (E): C 179.628 179.628 178.786 0.842 RESID 91 (E): CA 59.004 59.004 59.485 -0.481 RESID 91 (E): CB 29.261 29.261 29.413 -0.152 RESID 91 (E): H 8.449 8.449 7.988 0.461 RESID 92 (D): N 118.617 118.617 120.851 -2.234 RESID 92 (D): HA 4.553 4.553 4.465 0.088 RESID 92 (D): C 177.582 177.582 178.728 -1.146 RESID 92 (D): CA 56.171 56.171 56.847 -0.676 RESID 92 (D): CB 41.184 41.184 40.768 0.416 RESID 92 (D): H 8.492 8.492 7.819 0.673 RESID 93 (I): N 121.939 121.939 119.406 2.533 RESID 93 (I): HA 3.954 3.954 3.848 0.106 RESID 93 (I): C 177.442 177.442 178.151 -0.709 RESID 93 (I): CA 62.370 62.370 64.462 -2.092 RESID 93 (I): CB 34.570 34.570 36.788 -2.218 RESID 93 (I): H 7.583 7.583 8.727 -1.144 RESID 94 (H): N 118.387 118.387 118.625 -0.238 RESID 94 (H): HA 4.273 4.273 4.293 -0.020 RESID 94 (H): C 177.345 177.345 177.124 0.221 RESID 94 (H): CA 60.090 60.090 59.084 1.006 RESID 94 (H): CB 30.512 30.512 30.276 0.236 RESID 94 (H): H 7.799 7.799 7.534 0.265 RESID 95 (Q): N 117.673 117.673 119.509 -1.836 RESID 95 (Q): HA 3.941 3.941 3.877 0.064 RESID 95 (Q): C 179.155 179.155 178.378 0.777 RESID 95 (Q): CA 58.371 58.371 59.240 -0.869 RESID 95 (Q): CB 27.807 27.807 28.584 -0.777 RESID 95 (Q): H 7.468 7.468 7.516 -0.048 RESID 96 (Y): N 120.407 120.407 117.792 2.615 RESID 96 (Y): HA 4.064 4.064 4.244 -0.180 RESID 96 (Y): C 177.660 177.660 178.143 -0.483 RESID 96 (Y): CA 62.847 62.847 61.345 1.502 RESID 96 (Y): CB 37.795 37.795 37.912 -0.117 RESID 96 (Y): H 7.600 7.600 8.565 -0.965 RESID 97 (R): N 119.974 119.974 119.897 0.077 RESID 97 (R): HA 3.616 3.616 3.682 -0.066 RESID 97 (R): C 177.618 177.618 178.071 -0.453 RESID 97 (R): CA 59.938 59.938 59.495 0.443 RESID 97 (R): CB 28.599 28.599 29.411 -0.812 RESID 97 (R): H 8.395 8.395 7.395 1.000 RESID 98 (E): N 118.351 118.351 117.587 0.764 RESID 98 (E): HA 3.781 3.781 3.843 -0.062 RESID 98 (E): C 178.982 178.982 178.916 0.066 RESID 98 (E): CA 58.900 58.900 59.739 -0.839 RESID 98 (E): CB 29.435 29.435 29.079 0.356 RESID 98 (E): H 7.970 7.970 7.576 0.394 RESID 99 (Q): N 121.350 121.350 118.488 2.862 RESID 99 (Q): HA 3.946 3.946 4.083 -0.137 RESID 99 (Q): C 177.701 177.701 178.572 -0.871 RESID 99 (Q): CA 59.037 59.037 58.363 0.674 RESID 99 (Q): CB 27.938 27.938 28.605 -0.667 RESID 99 (Q): H 7.907 7.907 7.324 0.583 RESID 100 (I): N 121.310 121.310 121.088 0.222 RESID 100 (I): HA 3.177 3.177 3.409 -0.232 RESID 100 (I): C 177.199 177.199 177.566 -0.367 RESID 100 (I): CA 65.682 65.682 65.852 -0.170 RESID 100 (I): CB 37.874 37.874 37.429 0.445 RESID 100 (I): H 7.920 7.920 7.728 0.192 RESID 101 (K): N 118.584 118.584 118.839 -0.255 RESID 101 (K): HA 3.951 3.951 4.249 -0.298 RESID 101 (K): C 179.476 179.476 179.608 -0.132 RESID 101 (K): CA 59.571 59.571 58.638 0.933 RESID 101 (K): CB 32.227 32.227 31.512 0.715 RESID 101 (K): H 7.782 7.782 7.704 0.078 RESID 102 (R): N 119.152 119.152 118.851 0.301 RESID 102 (R): HA 4.082 4.082 4.097 -0.015 RESID 102 (R): C 179.582 179.582 178.664 0.918 RESID 102 (R): CA 58.946 58.946 58.870 0.076 RESID 102 (R): CB 30.097 30.097 30.193 -0.096 RESID 102 (R): H 7.777 7.777 7.407 0.370 RESID 103 (V): N 119.544 119.544 118.042 1.502 RESID 103 (V): HA 3.837 3.837 3.786 0.051 RESID 103 (V): C 177.919 177.919 177.190 0.729 RESID 103 (V): CA 65.393 65.393 65.643 -0.250 RESID 103 (V): CB 31.599 31.599 31.976 -0.377 RESID 103 (V): H 8.282 8.282 7.958 0.324 RESID 104 (K): N 117.592 117.592 115.305 2.287 RESID 104 (K): HA 4.269 4.269 4.453 -0.184 RESID 104 (K): C 175.878 175.878 176.257 -0.379 RESID 104 (K): CA 54.797 54.797 54.739 0.058 RESID 104 (K): CB 30.687 30.687 32.594 -1.907 RESID 104 (K): H 8.117 8.117 7.637 0.480 RESID 105 (D): N 122.118 122.118 120.538 1.580 RESID 105 (D): HA 4.306 4.306 4.329 -0.023 RESID 105 (D): C 174.496 174.496 174.748 -0.252 RESID 105 (D): CA 54.442 54.442 55.421 -0.979 RESID 105 (D): CB 39.792 39.792 39.496 0.296 RESID 105 (D): H 7.958 7.958 7.843 0.115 RESID 106 (S): N 110.372 110.372 113.773 -3.401 RESID 106 (S): HA 4.565 4.565 4.521 0.044 RESID 106 (S): C 172.985 172.985 173.431 -0.446 RESID 106 (S): CA 56.779 56.779 57.972 -1.193 RESID 106 (S): CB 65.259 65.259 64.876 0.383 RESID 106 (S): H 7.539 7.539 7.954 -0.415 RESID 107 (D): N 123.301 123.301 123.255 0.046 RESID 107 (D): HA 4.665 4.665 4.478 0.187 RESID 107 (D): C 176.066 176.066 175.816 0.250 RESID 107 (D): CA 54.267 54.267 56.265 -1.998 RESID 107 (D): CB 41.837 41.837 41.205 0.632 RESID 107 (D): H 8.385 8.385 8.628 -0.243 RESID 108 (D): N 122.347 122.347 121.377 0.970 RESID 108 (D): HA 4.882 4.882 4.597 0.285 RESID 108 (D): C 174.386 174.386 175.140 -0.754 RESID 108 (D): CA 53.143 53.143 53.829 -0.686 RESID 108 (D): CB 41.323 41.323 39.764 1.558 RESID 108 (D): H 8.404 8.404 8.455 -0.051 RESID 109 (V): N 123.609 123.609 119.179 4.430 RESID 109 (V): HA 4.337 4.337 4.776 -0.439 RESID 109 (V): CA 58.984 58.984 57.716 1.268 RESID 109 (V): CB 34.932 34.932 33.574 1.358 RESID 109 (V): H 7.649 7.649 7.640 0.009 RESID 110 (P): HA 4.430 4.430 4.562 -0.132 RESID 110 (P): C 175.942 175.942 175.682 0.260 RESID 110 (P): CA 63.872 63.872 63.390 0.482 RESID 110 (P): CB 32.120 32.120 30.875 1.245 RESID 111 (M): N 124.020 124.020 119.961 4.059 RESID 111 (M): HA 5.777 5.777 5.521 0.256 RESID 111 (M): C 173.737 173.737 174.422 -0.685 RESID 111 (M): CA 55.094 55.094 54.538 0.556 RESID 111 (M): CB 37.889 37.889 37.069 0.820 RESID 111 (M): H 8.274 8.274 7.779 0.495 RESID 112 (V): N 118.747 118.747 116.276 2.471 RESID 112 (V): HA 4.341 4.341 4.517 -0.176 RESID 112 (V): C 173.171 173.171 173.385 -0.214 RESID 112 (V): CA 60.943 60.943 61.045 -0.102 RESID 112 (V): CB 37.030 37.030 36.948 0.082 RESID 112 (V): H 8.119 8.119 9.012 -0.893 RESID 113 (L): N 129.931 129.931 126.753 3.178 RESID 113 (L): HA 5.157 5.157 5.102 0.055 RESID 113 (L): C 173.496 173.496 174.833 -1.337 RESID 113 (L): CA 53.828 53.828 53.551 0.277 RESID 113 (L): CB 43.876 43.876 43.405 0.471 RESID 113 (L): H 8.918 8.918 8.051 0.867 RESID 114 (V): N 129.371 129.371 126.347 3.024 RESID 114 (V): HA 5.117 5.117 5.090 0.027 RESID 114 (V): C 173.667 173.667 175.633 -1.966 RESID 114 (V): CA 60.124 60.124 60.382 -0.258 RESID 114 (V): CB 35.225 35.225 33.859 1.366 RESID 114 (V): H 9.173 9.173 8.862 0.311 RESID 115 (G): N 115.789 115.789 111.504 4.285 RESID 115 (G): C 171.603 171.603 173.521 -1.918 RESID 115 (G): CA 45.256 45.256 44.008 1.248 RESID 115 (G): H 8.046 8.046 8.799 -0.753 RESID 116 (N): N 122.349 122.349 123.877 -1.528 RESID 116 (N): HA 5.620 5.620 4.747 0.873 RESID 116 (N): C 174.732 174.732 175.019 -0.287 RESID 116 (N): CA 51.492 51.492 52.510 -1.018 RESID 116 (N): CB 41.323 41.323 40.159 1.164 RESID 116 (N): H 8.756 8.756 7.967 0.789 RESID 117 (K): N 113.297 113.297 115.222 -1.925 RESID 117 (K): HA 4.280 4.280 3.972 0.308 RESID 117 (K): C 177.324 177.324 175.117 2.207 RESID 117 (K): CA 57.273 57.273 57.410 -0.137 RESID 117 (K): CB 29.775 29.775 30.306 -0.531 RESID 117 (K): H 7.342 7.342 8.797 -1.455 RESID 118 (C): N 115.340 115.340 117.619 -2.279 RESID 118 (C): HA 4.292 4.292 4.449 -0.157 RESID 118 (C): C 173.325 173.325 175.512 -2.187 RESID 118 (C): CA 60.698 60.698 58.888 1.810 RESID 118 (C): CB 26.387 26.387 28.653 -2.266 RESID 118 (C): H 8.763 8.763 8.586 0.177 RESID 119 (D): N 118.603 118.603 120.681 -2.078 RESID 119 (D): HA 4.476 4.476 4.428 0.048 RESID 119 (D): C 175.464 175.464 176.426 -0.962 RESID 119 (D): CA 53.951 53.951 56.207 -2.256 RESID 119 (D): CB 41.323 41.323 40.879 0.444 RESID 119 (D): H 8.613 8.613 8.494 0.119 RESID 120 (L): N 122.098 122.098 117.933 4.165 RESID 120 (L): HA 4.241 4.241 4.262 -0.021 RESID 120 (L): C 176.420 176.420 176.381 0.039 RESID 120 (L): CA 54.723 54.723 55.073 -0.350 RESID 120 (L): CB 41.837 41.837 42.148 -0.310 RESID 120 (L): H 7.802 7.802 7.831 -0.029 RESID 121 (A): N 123.959 123.959 121.375 2.584 RESID 121 (A): HA 4.214 4.214 4.520 -0.306 RESID 121 (A): C 178.717 178.717 176.840 1.877 RESID 121 (A): CA 53.179 53.179 51.863 1.316 RESID 121 (A): CB 18.871 18.871 19.304 -0.433 RESID 121 (A): H 8.160 8.160 8.197 -0.037 RESID 122 (A): N 123.078 123.078 122.421 0.657 RESID 122 (A): HA 4.524 4.524 4.609 -0.085 RESID 122 (A): C 175.272 175.272 176.380 -1.108 RESID 122 (A): CA 51.259 51.259 51.032 0.227 RESID 122 (A): CB 17.623 17.623 18.806 -1.183 RESID 122 (A): H 7.698 7.698 7.938 -0.240 RESID 123 (R): N 121.454 121.454 120.952 0.502 RESID 123 (R): HA 4.093 4.093 4.405 -0.312 RESID 123 (R): C 176.271 176.271 176.505 -0.234 RESID 123 (R): CA 55.596 55.596 55.540 0.056 RESID 123 (R): CB 32.696 32.696 29.039 3.657 RESID 123 (R): H 7.992 7.992 7.871 0.121 RESID 124 (T): N 115.617 115.617 113.995 1.622 RESID 124 (T): HA 4.564 4.564 4.137 0.427 RESID 124 (T): C 174.119 174.119 175.234 -1.115 RESID 124 (T): CA 61.746 61.746 64.429 -2.683 RESID 124 (T): CB 69.094 69.094 69.172 -0.078 RESID 124 (T): H 9.145 9.145 8.219 0.926 RESID 125 (V): N 125.688 125.688 123.932 1.756 RESID 125 (V): HA 4.015 4.015 4.117 -0.102 RESID 125 (V): C 175.658 175.658 174.782 0.876 RESID 125 (V): CA 61.373 61.373 61.416 -0.043 RESID 125 (V): CB 33.147 33.147 32.266 0.881 RESID 125 (V): H 7.618 7.618 7.655 -0.037 RESID 126 (E): N 128.319 128.319 127.383 0.936 RESID 126 (E): HA 4.228 4.228 4.189 0.039 RESID 126 (E): C 177.986 177.986 177.564 0.422 RESID 126 (E): CA 56.323 56.323 56.126 0.197 RESID 126 (E): CB 30.158 30.158 30.063 0.095 RESID 126 (E): H 8.727 8.727 8.498 0.229 RESID 127 (S): N 122.970 122.970 115.917 7.053 RESID 127 (S): HA 4.074 4.074 4.255 -0.181 RESID 127 (S): C 176.633 176.633 176.287 0.346 RESID 127 (S): CA 62.598 62.598 62.013 0.585 RESID 127 (S): CB 62.511 62.511 63.230 -0.719 RESID 127 (S): H 9.421 9.421 8.793 0.628 RESID 128 (R): N 119.141 119.141 122.107 -2.966 RESID 128 (R): HA 4.028 4.028 4.085 -0.057 RESID 128 (R): C 177.739 177.739 178.381 -0.642 RESID 128 (R): CA 58.785 58.785 58.973 -0.188 RESID 128 (R): CB 29.752 29.752 29.250 0.502 RESID 128 (R): H 8.675 8.675 8.465 0.210 RESID 129 (Q): N 118.050 118.050 117.464 0.586 RESID 129 (Q): HA 4.091 4.091 4.025 0.066 RESID 129 (Q): C 179.009 179.009 177.842 1.167 RESID 129 (Q): CA 58.389 58.389 59.211 -0.822 RESID 129 (Q): CB 28.916 28.916 28.289 0.627 RESID 129 (Q): H 6.796 6.796 8.488 -1.692 RESID 130 (A): N 124.769 124.769 121.886 2.883 RESID 130 (A): HA 3.933 3.933 3.717 0.216 RESID 130 (A): C 178.155 178.155 179.627 -1.472 RESID 130 (A): CA 54.760 54.760 54.886 -0.127 RESID 130 (A): CB 18.546 18.546 17.758 0.788 RESID 130 (A): H 7.017 7.017 7.417 -0.400 RESID 131 (Q): N 119.215 119.215 117.436 1.779 RESID 131 (Q): HA 3.720 3.720 3.810 -0.090 RESID 131 (Q): C 179.387 179.387 178.122 1.265 RESID 131 (Q): CA 58.815 58.815 59.538 -0.723 RESID 131 (Q): CB 28.503 28.503 28.506 -0.003 RESID 131 (Q): H 8.602 8.602 8.549 0.053 RESID 132 (D): N 121.298 121.298 120.677 0.621 RESID 132 (D): HA 4.371 4.371 4.346 0.025 RESID 132 (D): C 178.855 178.855 178.634 0.221 RESID 132 (D): CA 57.425 57.425 57.077 0.348 RESID 132 (D): CB 40.860 40.860 40.725 0.135 RESID 132 (D): H 8.203 8.203 8.120 0.083 RESID 133 (L): N 124.786 124.786 120.908 3.878 RESID 133 (L): HA 3.888 3.888 3.916 -0.028 RESID 133 (L): C 178.953 178.953 177.959 0.994 RESID 133 (L): CA 57.827 57.827 57.460 0.367 RESID 133 (L): CB 41.837 41.837 41.713 0.124 RESID 133 (L): H 7.485 7.485 7.335 0.150 RESID 134 (A): N 123.038 123.038 121.602 1.436 RESID 134 (A): HA 3.783 3.783 3.984 -0.201 RESID 134 (A): C 179.902 179.902 179.209 0.693 RESID 134 (A): CA 55.832 55.832 55.425 0.407 RESID 134 (A): CB 18.120 18.120 18.356 -0.236 RESID 134 (A): H 8.426 8.426 7.957 0.469 RESID 135 (R): N 119.537 119.537 117.539 1.998 RESID 135 (R): HA 4.194 4.194 4.017 0.177 RESID 135 (R): C 180.037 180.037 178.468 1.569 RESID 135 (R): CA 59.331 59.331 59.095 0.236 RESID 135 (R): CB 29.864 29.864 30.178 -0.314 RESID 135 (R): H 8.459 8.459 8.598 -0.139 RESID 136 (S): N 118.958 118.958 113.202 5.756 RESID 136 (S): HA 4.277 4.277 4.203 0.074 RESID 136 (S): C 176.127 176.127 175.404 0.723 RESID 136 (S): CA 61.509 61.509 60.264 1.245 RESID 136 (S): CB 62.529 62.529 62.816 -0.287 RESID 136 (S): H 7.944 7.944 7.332 0.612 RESID 137 (Y): N 121.309 121.309 119.087 2.222 RESID 137 (Y): HA 4.907 4.907 4.545 0.362 RESID 137 (Y): C 176.279 176.279 176.470 -0.191 RESID 137 (Y): CA 54.737 54.737 57.058 -2.321 RESID 137 (Y): CB 38.830 38.830 38.710 0.120 RESID 137 (Y): H 7.623 7.623 7.153 0.470 RESID 138 (G): N 112.193 112.193 107.531 4.662 RESID 138 (G): C 175.077 175.077 174.387 0.690 RESID 138 (G): CA 46.439 46.439 45.546 0.893 RESID 138 (G): H 8.328 8.328 7.544 0.784 RESID 139 (I): N 114.227 114.227 116.190 -1.963 RESID 139 (I): HA 5.241 5.241 4.717 0.524 RESID 139 (I): CA 58.420 58.420 57.813 0.607 RESID 139 (I): CB 38.543 38.543 39.073 -0.530 RESID 139 (I): H 8.059 8.059 7.542 0.517 RESID 140 (P): HA 4.627 4.627 4.498 0.129 RESID 140 (P): C 174.570 174.570 175.301 -0.731 RESID 140 (P): CA 62.362 62.362 62.308 0.054 RESID 140 (P): CB 33.057 33.057 32.508 0.549 RESID 141 (Y): N 121.135 121.135 123.138 -2.003 RESID 141 (Y): HA 5.997 5.997 5.366 0.631 RESID 141 (Y): C 174.492 174.492 174.645 -0.153 RESID 141 (Y): CA 54.912 54.912 55.742 -0.830 RESID 141 (Y): CB 40.972 40.972 39.341 1.631 RESID 141 (Y): H 8.252 8.252 8.420 -0.168 RESID 142 (I): N 131.362 131.362 128.585 2.777 RESID 142 (I): HA 3.948 3.948 4.194 -0.246 RESID 142 (I): C 172.977 172.977 174.468 -1.491 RESID 142 (I): CA 59.383 59.383 59.782 -0.399 RESID 142 (I): CB 42.260 42.260 40.769 1.491 RESID 142 (I): H 8.495 8.495 7.952 0.543 RESID 143 (E): N 125.874 125.874 123.160 2.714 RESID 143 (E): HA 4.788 4.788 4.666 0.122 RESID 143 (E): C 176.128 176.128 175.417 0.711 RESID 143 (E): CA 55.647 55.647 55.166 0.481 RESID 143 (E): CB 29.727 29.727 31.829 -2.103 RESID 143 (E): H 7.827 7.827 8.461 -0.634 RESID 144 (T): N 113.629 113.629 113.812 -0.183 RESID 144 (T): HA 5.081 5.081 5.365 -0.284 RESID 144 (T): C 176.136 176.136 173.335 2.801 RESID 144 (T): CA 59.464 59.464 59.379 0.085 RESID 144 (T): CB 73.639 73.639 71.565 2.074 RESID 144 (T): H 8.800 8.800 8.233 0.567 RESID 145 (S): N 113.706 113.706 113.664 0.042 RESID 145 (S): HA 4.883 4.883 5.114 -0.231 RESID 145 (S): C 175.707 175.707 173.402 2.305 RESID 145 (S): CA 57.438 57.438 57.421 0.017 RESID 145 (S): CB 64.470 64.470 65.912 -1.442 RESID 145 (S): H 8.807 8.807 8.029 0.778 RESID 146 (A): N 133.500 133.500 128.229 5.271 RESID 146 (A): HA 3.890 3.890 3.932 -0.042 RESID 146 (A): C 175.632 175.632 177.353 -1.721 RESID 146 (A): CA 54.416 54.416 54.115 0.301 RESID 146 (A): CB 18.605 18.605 18.561 0.044 RESID 146 (A): H 9.134 9.134 8.617 0.517 RESID 147 (K): N 117.223 117.223 117.273 -0.050 RESID 147 (K): HA 2.616 2.616 4.311 -1.695 RESID 147 (K): C 177.045 177.045 177.319 -0.274 RESID 147 (K): CA 58.119 58.119 58.342 -0.223 RESID 147 (K): CB 33.956 33.956 32.720 1.236 RESID 147 (K): H 7.042 7.042 8.447 -1.405 RESID 148 (T): N 107.404 107.404 108.388 -0.984 RESID 148 (T): HA 4.157 4.157 4.306 -0.149 RESID 148 (T): C 175.979 175.979 174.734 1.245 RESID 148 (T): CA 61.489 61.489 62.117 -0.628 RESID 148 (T): CB 69.911 69.911 69.316 0.595 RESID 148 (T): H 7.721 7.721 7.988 -0.267 RESID 149 (R): N 119.268 119.268 120.741 -1.473 RESID 149 (R): HA 3.476 3.476 3.940 -0.464 RESID 149 (R): C 175.481 175.481 174.079 1.402 RESID 149 (R): CA 59.653 59.653 56.932 2.721 RESID 149 (R): CB 30.445 30.445 28.096 2.349 RESID 149 (R): H 7.814 7.814 7.981 -0.167 RESID 150 (Q): N 125.391 125.391 122.208 3.183 RESID 150 (Q): HA 4.065 4.065 4.487 -0.422 RESID 150 (Q): C 177.007 177.007 175.892 1.115 RESID 150 (Q): CA 57.433 57.433 55.019 2.414 RESID 150 (Q): CB 28.472 28.472 31.162 -2.689 RESID 150 (Q): H 7.833 7.833 7.654 0.179 RESID 151 (G): N 116.380 116.380 114.449 1.931 RESID 151 (G): C 173.581 173.581 174.855 -1.274 RESID 151 (G): CA 46.945 46.945 46.575 0.370 RESID 151 (G): H 8.936 8.936 9.035 -0.099 RESID 152 (V): N 121.822 121.822 119.671 2.151 RESID 152 (V): HA 3.221 3.221 3.595 -0.374 RESID 152 (V): C 177.006 177.006 177.888 -0.882 RESID 152 (V): CA 68.314 68.314 65.510 2.804 RESID 152 (V): CB 31.473 31.473 31.735 -0.262 RESID 152 (V): H 7.099 7.099 8.069 -0.970 RESID 153 (E): N 118.087 118.087 117.887 0.200 RESID 153 (E): HA 3.305 3.305 3.876 -0.571 RESID 153 (E): C 177.163 177.163 178.267 -1.104 RESID 153 (E): CA 60.407 60.407 59.588 0.819 RESID 153 (E): CB 28.787 28.787 28.738 0.049 RESID 153 (E): H 8.271 8.271 8.802 -0.531 RESID 154 (D): N 117.624 117.624 120.837 -3.213 RESID 154 (D): HA 4.205 4.205 4.561 -0.356 RESID 154 (D): C 179.366 179.366 178.252 1.114 RESID 154 (D): CA 57.288 57.288 57.093 0.195 RESID 154 (D): CB 40.040 40.040 39.949 0.091 RESID 154 (D): H 8.145 8.145 8.259 -0.114 RESID 155 (A): N 125.270 125.270 121.888 3.382 RESID 155 (A): HA 3.749 3.749 3.971 -0.222 RESID 155 (A): C 177.684 177.684 179.610 -1.926 RESID 155 (A): CA 56.295 56.295 54.647 1.648 RESID 155 (A): CB 17.397 17.397 18.317 -0.920 RESID 155 (A): H 8.603 8.603 7.502 1.101 RESID 156 (F): N 113.772 113.772 117.270 -3.498 RESID 156 (F): HA 3.912 3.912 4.127 -0.215 RESID 156 (F): C 177.975 177.975 177.812 0.163 RESID 156 (F): CA 62.851 62.851 61.858 0.993 RESID 156 (F): CB 39.472 39.472 38.589 0.883 RESID 156 (F): H 7.236 7.236 7.249 -0.013 RESID 157 (Y): N 120.499 120.499 117.990 2.509 RESID 157 (Y): HA 4.355 4.355 4.187 0.168 RESID 157 (Y): C 179.097 179.097 178.277 0.820 RESID 157 (Y): CA 58.309 58.309 60.257 -1.948 RESID 157 (Y): CB 35.012 35.012 37.304 -2.292 RESID 157 (Y): H 9.573 9.573 8.532 1.041 RESID 158 (T): N 118.206 118.206 115.279 2.927 RESID 158 (T): HA 3.903 3.903 3.997 -0.094 RESID 158 (T): C 175.656 175.656 176.192 -0.536 RESID 158 (T): CA 67.484 67.484 65.948 1.536 RESID 158 (T): CB 67.819 67.819 68.479 -0.660 RESID 158 (T): H 8.538 8.538 8.261 0.277 RESID 159 (L): N 122.864 122.864 122.656 0.208 RESID 159 (L): HA 3.871 3.871 4.115 -0.244 RESID 159 (L): C 177.513 177.513 177.616 -0.103 RESID 159 (L): CA 57.991 57.991 58.004 -0.013 RESID 159 (L): CB 40.181 40.181 41.390 -1.209 RESID 159 (L): H 7.232 7.232 7.620 -0.388 RESID 160 (V): N 120.322 120.322 119.090 1.232 RESID 160 (V): HA 3.045 3.045 3.334 -0.289 RESID 160 (V): C 177.474 177.474 178.061 -0.587 RESID 160 (V): CA 67.389 67.389 67.045 0.344 RESID 160 (V): CB 30.944 30.944 31.001 -0.057 RESID 160 (V): H 7.517 7.517 7.482 0.035 RESID 161 (R): N 120.151 120.151 118.180 1.971 RESID 161 (R): HA 3.772 3.772 4.033 -0.261 RESID 161 (R): C 179.030 179.030 178.914 0.116 RESID 161 (R): CA 60.935 60.935 59.429 1.506 RESID 161 (R): CB 29.586 29.586 29.834 -0.247 RESID 161 (R): H 8.044 8.044 7.561 0.483 RESID 162 (E): N 119.201 119.201 120.299 -1.098 RESID 162 (E): HA 4.050 4.050 4.172 -0.122 RESID 162 (E): C 179.805 179.805 178.845 0.960 RESID 162 (E): CA 58.867 58.867 59.053 -0.186 RESID 162 (E): CB 30.330 30.330 29.025 1.305 RESID 162 (E): H 8.171 8.171 7.425 0.746 RESID 163 (I): N 123.244 123.244 120.314 2.930 RESID 163 (I): HA 3.583 3.583 3.669 -0.086 RESID 163 (I): C 178.906 178.906 178.787 0.119 RESID 163 (I): CA 66.023 66.023 65.590 0.433 RESID 163 (I): CB 38.204 38.204 37.752 0.452 RESID 163 (I): H 8.174 8.174 8.534 -0.360 RESID 164 (R): N 119.842 119.842 119.354 0.488 RESID 164 (R): HA 4.140 4.140 4.072 0.068 RESID 164 (R): C 177.532 177.532 178.450 -0.918 RESID 164 (R): CA 58.944 58.944 59.227 -0.283 RESID 164 (R): CB 31.206 31.206 29.994 1.212 RESID 164 (R): H 8.405 8.405 7.899 0.506 RESID 165 (Q): N 116.762 116.762 115.286 1.476 RESID 165 (Q): HA 4.343 4.343 4.179 0.164 RESID 165 (Q): C 175.218 175.218 176.379 -1.161 RESID 165 (Q): CA 56.100 56.100 57.523 -1.423 RESID 165 (Q): CB 29.236 29.236 29.308 -0.073 RESID 165 (Q): H 7.646 7.646 7.765 -0.119 N HA C CA CB H RESID 3 (E): 3.433 0.866 -0.082 -2.212 0.735 -0.191 RESID 4 (Y): -1.792 0.427 -0.304 0.185 1.508 0.424 RESID 5 (K): -1.488 0.652 0.057 -1.062 0.272 0.244 RESID 6 (L): -0.259 0.350 -0.452 -1.350 0.617 0.248 RESID 7 (V): -3.152 0.313 -1.359 ----- 2.247 -0.422 RESID 8 (V): 1.624 0.201 0.039 -0.097 0.231 0.302 RESID 9 (V): 4.954 0.070 -1.212 0.081 1.158 0.235 RESID 10 (G): -0.785 ----- 0.156 -2.032 ----- -1.047 RESID 11 (A): -0.755 -0.140 0.277 0.178 0.336 1.081 RESID 12 (G): -6.361 ----- 2.266 -0.446 ----- -0.362 RESID 13 (G): 4.564 ----- 0.123 1.526 ----- 0.604 RESID 14 (V): -3.242 0.420 -1.092 0.241 1.272 -0.888 RESID 15 (G): 4.888 ----- -2.190 -0.433 ----- 0.049 RESID 16 (K): 5.755 -0.551 1.007 1.952 -2.344 0.666 RESID 17 (S): 6.937 -0.337 -0.497 1.140 -1.256 1.265 RESID 18 (A): 0.690 0.023 2.615 -0.220 0.495 0.961 RESID 19 (L): 5.591 -0.062 -1.881 1.061 1.689 1.154 RESID 20 (T): 2.564 -0.435 -0.589 2.093 -0.626 0.068 RESID 21 (I): 1.348 -0.039 -2.330 2.061 0.984 1.208 RESID 22 (Q): 2.438 0.335 0.428 0.194 1.526 -0.235 RESID 23 (L): 4.088 -0.389 1.930 2.410 -1.072 0.325 RESID 24 (I): -1.909 -0.230 -0.206 0.205 -0.781 0.844 RESID 25 (Q): -0.872 0.328 0.360 -1.271 0.504 0.977 RESID 26 (N): 3.769 0.351 0.574 0.381 0.614 -0.188 RESID 27 (H): 1.232 0.149 -1.011 -0.227 1.205 -0.144 RESID 28 (F): 0.596 0.411 -1.449 -1.956 1.206 -0.211 RESID 29 (V): 0.280 -0.301 -2.938 -3.130 0.814 -1.233 RESID 30 (D): 4.932 0.147 0.699 -1.573 1.138 -1.277 RESID 31 (E): 2.509 -0.113 0.312 -0.243 0.095 -0.489 RESID 32 (Y): 1.052 -0.306 0.660 -0.676 -1.033 0.237 RESID 33 (D): 3.028 0.355 ----- -0.123 0.050 0.089 RESID 34 (P): ----- -0.039 0.614 0.622 1.735 ----- RESID 35 (S): 3.076 0.467 1.208 -0.575 1.203 0.210 RESID 36 (I): 7.849 -0.098 0.724 2.596 -1.785 0.412 RESID 37 (E): 2.396 0.156 3.465 0.114 1.559 -0.384 RESID 38 (D): 6.468 0.378 -0.122 -1.258 1.827 -0.211 RESID 39 (S): 1.577 -0.012 0.328 -0.340 0.036 0.521 RESID 40 (Y): -0.330 -0.090 0.052 0.155 -0.595 -0.071 RESID 41 (R): 3.955 0.382 1.111 -0.159 -0.204 -0.245 RESID 42 (K): 4.359 0.043 -0.235 -0.060 1.428 0.465 RESID 43 (Q): 5.005 0.537 0.238 0.481 -0.130 0.321 RESID 44 (V): 1.287 0.101 -0.200 -0.189 0.325 0.783 RESID 45 (V): 1.648 0.134 0.270 0.076 0.981 -0.181 RESID 46 (I): -0.906 -0.191 0.417 -0.086 0.597 0.309 RESID 47 (D): 4.693 -0.114 -0.239 0.768 -1.002 0.534 RESID 48 (G): -0.346 ----- -0.538 -0.234 ----- -0.283 RESID 49 (E): 3.792 0.112 0.222 -0.397 -0.237 0.157 RESID 50 (T): 3.544 0.189 -0.736 -0.625 -0.679 0.372 RESID 51 (C): 0.847 0.210 -1.910 -1.637 -0.227 0.859 RESID 52 (L): 0.844 0.022 -0.811 -0.703 0.621 -0.225 RESID 53 (L): 0.125 0.200 -0.852 -0.445 -0.353 -0.222 RESID 54 (D): 0.749 0.224 -0.428 -0.403 1.197 0.129 RESID 55 (I): -0.293 0.106 -0.092 1.473 2.853 0.464 RESID 56 (L): 1.082 0.036 0.055 -0.057 -2.397 0.052 RESID 57 (D): -0.048 -0.111 0.310 -0.558 -0.669 0.651 RESID 58 (T): -4.032 0.074 -0.841 0.691 0.473 -0.329 RESID 59 (A): 1.382 0.194 1.135 0.484 0.059 0.281 RESID 60 (G): 5.085 ----- -0.156 -1.286 ----- 0.592 RESID 61 (Q): 2.197 -0.036 -0.011 -0.362 -0.565 0.115 RESID 62 (E): 4.221 0.140 2.045 0.489 0.912 0.099 RESID 63 (E): 7.791 0.360 1.094 -0.265 1.474 0.108 RESID 64 (Y): 1.550 -0.062 0.755 0.376 -0.490 0.064 RESID 65 (S): -1.464 -0.197 -0.767 0.475 -0.605 -0.854 RESID 66 (A): 2.155 0.142 0.032 -0.544 0.004 0.008 RESID 67 (M): 0.809 0.357 -0.488 -1.302 -0.070 -0.064 RESID 68 (R): 2.202 -0.297 -0.634 -0.676 0.637 -0.522 RESID 69 (D): 2.015 -0.159 -0.318 0.141 -0.242 0.244 RESID 70 (Q): -0.322 -0.013 0.336 0.377 -0.006 0.503 RESID 71 (Y): 1.339 0.157 -0.340 -1.369 -0.726 0.265 RESID 72 (M): 2.863 -0.219 -1.371 -0.359 0.129 0.278 RESID 73 (R): 2.032 -0.377 0.610 1.210 -0.668 0.318 RESID 74 (T): 2.261 -0.139 0.589 0.308 -0.233 0.461 RESID 75 (G): -0.597 ----- -1.170 1.984 ----- 0.345 RESID 76 (E): -0.997 0.391 0.598 -1.694 1.577 0.618 RESID 77 (G): -2.048 ----- -0.777 0.748 ----- -0.055 RESID 78 (F): 3.203 -0.174 -0.503 1.287 -0.126 -0.162 RESID 79 (L): 3.940 -0.323 -0.418 -0.072 -2.955 0.336 RESID 80 (C): -1.206 -0.241 -1.426 0.234 0.796 -0.647 RESID 81 (V): -1.023 0.385 0.449 -0.542 1.492 0.002 RESID 82 (F): -0.842 -0.252 -2.243 1.006 -2.411 0.535 RESID 83 (A): -1.201 0.524 0.776 -0.048 2.153 0.278 RESID 84 (I): -6.240 0.643 -2.123 -0.767 0.720 1.049 RESID 85 (N): 3.047 0.184 -0.534 -1.938 -0.797 -0.382 RESID 86 (N): 1.410 0.078 -0.381 -0.309 0.136 0.252 RESID 87 (T): 6.032 -0.327 -0.083 0.636 -0.733 0.853 RESID 88 (K): 4.397 0.152 -0.401 -0.350 -0.701 0.154 RESID 89 (S): 0.291 -0.326 -0.772 -0.041 0.399 0.219 RESID 90 (F): 5.299 -0.153 0.034 -0.854 1.275 -0.623 RESID 91 (E): 5.658 -0.220 0.842 -0.481 -0.152 0.461 RESID 92 (D): -2.234 0.088 -1.146 -0.676 0.416 0.673 RESID 93 (I): 2.533 0.106 -0.709 -2.092 -2.218 -1.144 RESID 94 (H): -0.238 -0.020 0.221 1.006 0.236 0.265 RESID 95 (Q): -1.836 0.064 0.777 -0.869 -0.777 -0.048 RESID 96 (Y): 2.615 -0.180 -0.483 1.502 -0.117 -0.965 RESID 97 (R): 0.077 -0.066 -0.453 0.443 -0.812 1.000 RESID 98 (E): 0.764 -0.062 0.066 -0.839 0.356 0.394 RESID 99 (Q): 2.862 -0.137 -0.871 0.674 -0.667 0.583 RESID 100 (I): 0.222 -0.232 -0.367 -0.170 0.445 0.192 RESID 101 (K): -0.255 -0.298 -0.132 0.933 0.715 0.078 RESID 102 (R): 0.301 -0.015 0.918 0.076 -0.096 0.370 RESID 103 (V): 1.502 0.051 0.729 -0.250 -0.377 0.324 RESID 104 (K): 2.287 -0.184 -0.379 0.058 -1.907 0.480 RESID 105 (D): 1.580 -0.023 -0.252 -0.979 0.296 0.115 RESID 106 (S): -3.401 0.044 -0.446 -1.193 0.383 -0.415 RESID 107 (D): 0.046 0.187 0.250 -1.998 0.632 -0.243 RESID 108 (D): 0.970 0.285 -0.754 -0.686 1.558 -0.051 RESID 109 (V): 4.430 -0.439 ----- 1.268 1.358 0.009 RESID 110 (P): ----- -0.132 0.260 0.482 1.245 ----- RESID 111 (M): 4.059 0.256 -0.685 0.556 0.820 0.495 RESID 112 (V): 2.471 -0.176 -0.214 -0.102 0.082 -0.893 RESID 113 (L): 3.178 0.055 -1.337 0.277 0.471 0.867 RESID 114 (V): 3.024 0.027 -1.966 -0.258 1.366 0.311 RESID 115 (G): 4.285 ----- -1.918 1.248 ----- -0.753 RESID 116 (N): -1.528 0.873 -0.287 -1.018 1.164 0.789 RESID 117 (K): -1.925 0.308 2.207 -0.137 -0.531 -1.455 RESID 118 (C): -2.279 -0.157 -2.187 1.810 -2.266 0.177 RESID 119 (D): -2.078 0.048 -0.962 -2.256 0.444 0.119 RESID 120 (L): 4.165 -0.021 0.039 -0.350 -0.310 -0.029 RESID 121 (A): 2.584 -0.306 1.877 1.316 -0.433 -0.037 RESID 122 (A): 0.657 -0.085 -1.108 0.227 -1.183 -0.240 RESID 123 (R): 0.502 -0.312 -0.234 0.056 3.657 0.121 RESID 124 (T): 1.622 0.427 -1.115 -2.683 -0.078 0.926 RESID 125 (V): 1.756 -0.102 0.876 -0.043 0.881 -0.037 RESID 126 (E): 0.936 0.039 0.422 0.197 0.095 0.229 RESID 127 (S): 7.053 -0.181 0.346 0.585 -0.719 0.628 RESID 128 (R): -2.966 -0.057 -0.642 -0.188 0.502 0.210 RESID 129 (Q): 0.586 0.066 1.167 -0.822 0.627 -1.692 RESID 130 (A): 2.883 0.216 -1.472 -0.127 0.788 -0.400 RESID 131 (Q): 1.779 -0.090 1.265 -0.723 -0.003 0.053 RESID 132 (D): 0.621 0.025 0.221 0.348 0.135 0.083 RESID 133 (L): 3.878 -0.028 0.994 0.367 0.124 0.150 RESID 134 (A): 1.436 -0.201 0.693 0.407 -0.236 0.469 RESID 135 (R): 1.998 0.177 1.569 0.236 -0.314 -0.139 RESID 136 (S): 5.756 0.074 0.723 1.245 -0.287 0.612 RESID 137 (Y): 2.222 0.362 -0.191 -2.321 0.120 0.470 RESID 138 (G): 4.662 ----- 0.690 0.893 ----- 0.784 RESID 139 (I): -1.963 0.524 ----- 0.607 -0.530 0.517 RESID 140 (P): ----- 0.129 -0.731 0.054 0.549 ----- RESID 141 (Y): -2.003 0.631 -0.153 -0.830 1.631 -0.168 RESID 142 (I): 2.777 -0.246 -1.491 -0.399 1.491 0.543 RESID 143 (E): 2.714 0.122 0.711 0.481 -2.103 -0.634 RESID 144 (T): -0.183 -0.284 2.801 0.085 2.074 0.567 RESID 145 (S): 0.042 -0.231 2.305 0.017 -1.442 0.778 RESID 146 (A): 5.271 -0.042 -1.721 0.301 0.044 0.517 RESID 147 (K): -0.050 -1.695 -0.274 -0.223 1.236 -1.405 RESID 148 (T): -0.984 -0.149 1.245 -0.628 0.595 -0.267 RESID 149 (R): -1.473 -0.464 1.402 2.721 2.349 -0.167 RESID 150 (Q): 3.183 -0.422 1.115 2.414 -2.689 0.179 RESID 151 (G): 1.931 ----- -1.274 0.370 ----- -0.099 RESID 152 (V): 2.151 -0.374 -0.882 2.804 -0.262 -0.970 RESID 153 (E): 0.200 -0.571 -1.104 0.819 0.049 -0.531 RESID 154 (D): -3.213 -0.356 1.114 0.195 0.091 -0.114 RESID 155 (A): 3.382 -0.222 -1.926 1.648 -0.920 1.101 RESID 156 (F): -3.498 -0.215 0.163 0.993 0.883 -0.013 RESID 157 (Y): 2.509 0.168 0.820 -1.948 -2.292 1.041 RESID 158 (T): 2.927 -0.094 -0.536 1.536 -0.660 0.277 RESID 159 (L): 0.208 -0.244 -0.103 -0.013 -1.209 -0.388 RESID 160 (V): 1.232 -0.289 -0.587 0.344 -0.057 0.035 RESID 161 (R): 1.971 -0.261 0.116 1.506 -0.247 0.483 RESID 162 (E): -1.098 -0.122 0.960 -0.186 1.305 0.746 RESID 163 (I): 2.930 -0.086 0.119 0.433 0.452 -0.360 RESID 164 (R): 0.488 0.068 -0.918 -0.283 1.212 0.506 RESID 165 (Q): 1.476 0.164 -1.161 -1.423 -0.073 -0.119 DATA CS_STAT_INFO N RMS: 3.035 ppm Count: 161 Average Difference: -1.490 +/- 2.653 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 175 Average Difference: -0.002 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 1.069 ppm Count: 161 Average Difference: 0.092 +/- 1.068 ppm DATA CS_STAT_INFO CA RMS: 1.076 ppm Count: 163 Average Difference: -0.007 +/- 1.079 ppm DATA CS_STAT_INFO CB RMS: 1.122 ppm Count: 153 Average Difference: -0.160 +/- 1.114 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 161 Average Difference: -0.120 +/- 0.553 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (T): N 124.188 124.188 118.941 5.247 RESID 2 (T): HA 3.983 3.983 4.169 -0.186 RESID 2 (T): C 171.971 171.971 172.885 -0.914 RESID 2 (T): CA 63.551 63.551 63.163 0.387 RESID 2 (T): CB 69.619 69.619 69.383 0.236 RESID 2 (T): H 8.667 8.667 8.582 0.085 RESID 3 (E): N 127.895 127.895 123.415 4.480 RESID 3 (E): HA 5.280 5.280 4.307 0.973 RESID 3 (E): C 175.089 175.089 175.109 -0.020 RESID 3 (E): CA 53.636 53.636 55.806 -2.170 RESID 3 (E): CB 32.029 32.029 31.153 0.876 RESID 3 (E): H 8.316 8.316 8.273 0.043 RESID 4 (Y): N 123.375 123.375 125.307 -1.932 RESID 4 (Y): HA 5.131 5.131 4.653 0.478 RESID 4 (Y): C 174.621 174.621 174.956 -0.335 RESID 4 (Y): CA 56.649 56.649 56.658 -0.009 RESID 4 (Y): CB 41.323 41.323 40.463 0.860 RESID 4 (Y): H 8.739 8.739 8.669 0.070 RESID 5 (K): N 125.147 125.147 125.950 -0.803 RESID 5 (K): HA 5.168 5.168 4.708 0.460 RESID 5 (K): C 175.291 175.291 174.699 0.592 RESID 5 (K): CA 55.145 55.145 55.087 0.058 RESID 5 (K): CB 32.225 32.225 32.170 0.055 RESID 5 (K): H 9.142 9.142 8.877 0.265 RESID 6 (L): N 127.306 127.306 125.188 2.118 RESID 6 (L): HA 4.970 4.970 4.525 0.445 RESID 6 (L): C 175.298 175.298 175.562 -0.264 RESID 6 (L): CA 52.743 52.743 53.647 -0.904 RESID 6 (L): CB 43.063 43.063 43.161 -0.098 RESID 6 (L): H 9.150 9.150 8.299 0.851 RESID 7 (V): N 123.170 123.170 119.975 3.195 RESID 7 (V): HA 4.827 4.827 5.007 -0.180 RESID 7 (V): C 174.230 174.230 174.663 -0.433 RESID 7 (V): CB 34.048 34.048 33.872 0.176 RESID 7 (V): H 8.113 8.113 8.005 0.108 RESID 8 (V): N 129.854 129.854 126.098 3.756 RESID 8 (V): HA 4.669 4.669 4.594 0.075 RESID 8 (V): C 175.377 175.377 175.989 -0.612 RESID 8 (V): CA 61.935 61.935 60.964 0.971 RESID 8 (V): CB 32.496 32.496 31.934 0.562 RESID 8 (V): H 8.707 8.707 8.449 0.258 RESID 9 (V): N 121.835 121.835 121.753 0.082 RESID 9 (V): HA 4.616 4.616 4.723 -0.107 RESID 9 (V): C 172.824 172.824 174.790 -1.966 RESID 9 (V): CA 58.963 58.963 58.583 0.380 RESID 9 (V): CB 35.405 35.405 33.727 1.678 RESID 9 (V): H 9.107 9.107 8.577 0.530 RESID 10 (G): N 109.233 109.233 107.160 2.073 RESID 10 (G): C 172.504 172.504 172.746 -0.242 RESID 10 (G): CA 43.848 43.848 45.639 -1.791 RESID 10 (G): H 7.394 7.394 8.111 -0.717 RESID 11 (A): N 123.120 123.120 122.556 0.564 RESID 11 (A): HA 4.547 4.547 4.967 -0.420 RESID 11 (A): C 177.371 177.371 177.193 0.178 RESID 11 (A): CA 52.236 52.236 51.047 1.189 RESID 11 (A): CB 19.807 19.807 20.249 -0.442 RESID 11 (A): H 9.054 9.054 8.570 0.484 RESID 12 (G): N 107.391 107.391 106.836 0.555 RESID 12 (G): C 176.858 176.858 175.664 1.194 RESID 12 (G): CA 46.465 46.465 45.365 1.100 RESID 12 (G): H 8.694 8.694 7.840 0.854 RESID 13 (G): N 114.596 114.596 111.000 3.596 RESID 13 (G): C 174.661 174.661 175.677 -1.016 RESID 13 (G): CA 46.545 46.545 45.607 0.938 RESID 13 (G): H 8.916 8.916 8.552 0.364 RESID 14 (V): N 113.376 113.376 117.574 -4.198 RESID 14 (V): HA 4.008 4.008 3.901 0.107 RESID 14 (V): C 174.469 174.469 175.723 -1.254 RESID 14 (V): CA 62.825 62.825 63.618 -0.793 RESID 14 (V): CB 31.740 31.740 31.485 0.255 RESID 14 (V): H 7.427 7.427 7.995 -0.568 RESID 15 (G): N 109.392 109.392 105.106 4.286 RESID 15 (G): C 173.254 173.254 175.326 -2.072 RESID 15 (G): CA 45.708 45.708 44.851 0.857 RESID 15 (G): H 8.388 8.388 8.253 0.135 RESID 16 (K): N 124.844 124.844 119.273 5.571 RESID 16 (K): HA 3.537 3.537 4.021 -0.484 RESID 16 (K): C 179.106 179.106 177.820 1.286 RESID 16 (K): CA 60.990 60.990 58.985 2.005 RESID 16 (K): CB 29.967 29.967 31.861 -1.894 RESID 16 (K): H 9.097 9.097 8.422 0.675 RESID 17 (S): N 121.228 121.228 116.234 4.994 RESID 17 (S): HA 4.292 4.292 4.371 -0.079 RESID 17 (S): C 175.697 175.697 176.703 -1.006 RESID 17 (S): CA 61.346 61.346 61.061 0.285 RESID 17 (S): CB 61.337 61.337 62.538 -1.201 RESID 17 (S): H 9.546 9.546 8.539 1.007 RESID 18 (A): N 126.557 126.557 125.676 0.881 RESID 18 (A): HA 3.946 3.946 3.957 -0.011 RESID 18 (A): C 181.834 181.834 179.732 2.102 RESID 18 (A): CA 54.587 54.587 55.036 -0.449 RESID 18 (A): CB 18.539 18.539 18.129 0.410 RESID 18 (A): H 9.189 9.189 8.079 1.110 RESID 19 (L): N 121.712 121.712 118.034 3.678 RESID 19 (L): HA 3.878 3.878 3.850 0.028 RESID 19 (L): C 177.485 177.485 179.502 -2.017 RESID 19 (L): CA 58.729 58.729 58.066 0.663 RESID 19 (L): CB 43.227 43.227 41.473 1.754 RESID 19 (L): H 8.817 8.817 7.760 1.057 RESID 20 (T): N 118.148 118.148 116.534 1.614 RESID 20 (T): HA 3.401 3.401 3.900 -0.499 RESID 20 (T): C 175.714 175.714 176.713 -0.999 RESID 20 (T): CA 68.122 68.122 66.917 1.205 RESID 20 (T): CB 68.196 68.196 68.724 -0.528 RESID 20 (T): H 7.517 7.517 7.663 -0.146 RESID 21 (I): N 121.987 121.987 121.299 0.688 RESID 21 (I): HA 3.302 3.302 3.420 -0.118 RESID 21 (I): C 175.380 175.380 178.178 -2.798 RESID 21 (I): CA 64.278 64.278 63.545 0.733 RESID 21 (I): CB 36.758 36.758 36.073 0.685 RESID 21 (I): H 8.950 8.950 8.097 0.853 RESID 22 (Q): N 121.898 121.898 119.076 2.822 RESID 22 (Q): HA 4.334 4.334 3.846 0.488 RESID 22 (Q): C 179.058 179.058 178.945 0.113 RESID 22 (Q): CA 58.796 58.796 58.500 0.296 RESID 22 (Q): CB 29.752 29.752 28.198 1.554 RESID 22 (Q): H 8.094 8.094 8.273 -0.179 RESID 23 (L): N 121.426 121.426 120.846 0.580 RESID 23 (L): HA 3.765 3.765 3.965 -0.200 RESID 23 (L): C 178.155 178.155 178.426 -0.271 RESID 23 (L): CA 58.304 58.304 57.145 1.159 RESID 23 (L): CB 40.637 40.637 41.581 -0.944 RESID 23 (L): H 7.746 7.746 7.596 0.150 RESID 24 (I): N 115.325 115.325 116.811 -1.486 RESID 24 (I): HA 3.697 3.697 3.569 0.128 RESID 24 (I): C 177.421 177.421 177.637 -0.216 RESID 24 (I): CA 62.050 62.050 63.991 -1.941 RESID 24 (I): CB 37.183 37.183 37.126 0.057 RESID 24 (I): H 8.115 8.115 7.753 0.362 RESID 25 (Q): N 117.213 117.213 117.650 -0.437 RESID 25 (Q): HA 4.539 4.539 4.288 0.251 RESID 25 (Q): C 176.149 176.149 174.504 1.645 RESID 25 (Q): CA 55.234 55.234 56.260 -1.026 RESID 25 (Q): CB 30.184 30.184 30.902 -0.718 RESID 25 (Q): H 8.887 8.887 8.280 0.607 RESID 26 (N): N 117.820 117.820 113.530 4.290 RESID 26 (N): HA 4.807 4.807 4.738 0.069 RESID 26 (N): C 174.051 174.051 173.348 0.703 RESID 26 (N): CA 54.310 54.310 53.341 0.969 RESID 26 (N): CB 37.184 37.184 37.265 -0.081 RESID 26 (N): H 7.982 7.982 7.907 0.075 RESID 27 (H): N 112.968 112.968 114.547 -1.579 RESID 27 (H): HA 4.889 4.889 4.592 0.297 RESID 27 (H): C 172.514 172.514 173.214 -0.700 RESID 27 (H): CA 54.314 54.314 54.823 -0.509 RESID 27 (H): CB 32.616 32.616 30.743 1.873 RESID 27 (H): H 6.804 6.804 7.347 -0.543 RESID 28 (F): N 123.605 123.605 123.476 0.129 RESID 28 (F): HA 4.914 4.914 4.564 0.350 RESID 28 (F): C 174.641 174.641 175.136 -0.495 RESID 28 (F): CA 55.754 55.754 56.996 -1.242 RESID 28 (F): CB 40.573 40.573 38.348 2.225 RESID 28 (F): H 8.462 8.462 8.506 -0.044 RESID 29 (V): N 126.695 126.695 126.343 0.352 RESID 29 (V): HA 3.911 3.911 3.957 -0.046 RESID 29 (V): C 173.764 173.764 176.079 -2.315 RESID 29 (V): CA 61.275 61.275 64.372 -3.097 RESID 29 (V): CB 33.154 33.154 32.822 0.332 RESID 29 (V): H 7.537 7.537 8.038 -0.501 RESID 30 (D): N 123.271 123.271 124.011 -0.740 RESID 30 (D): HA 4.185 4.185 4.793 -0.608 RESID 30 (D): C 176.129 176.129 176.502 -0.373 RESID 30 (D): CA 54.662 54.662 55.522 -0.860 RESID 30 (D): CB 41.323 41.323 40.911 0.412 RESID 30 (D): H 7.618 7.618 8.549 -0.931 RESID 31 (E): N 119.730 119.730 122.336 -2.606 RESID 31 (E): HA 4.262 4.262 4.491 -0.229 RESID 31 (E): C 174.901 174.901 175.766 -0.865 RESID 31 (E): CA 56.137 56.137 55.973 0.164 RESID 31 (E): CB 30.459 30.459 28.784 1.675 RESID 31 (E): H 7.857 7.857 8.642 -0.785 RESID 32 (Y): N 123.296 123.296 117.337 5.959 RESID 32 (Y): HA 4.486 4.486 4.730 -0.244 RESID 32 (Y): C 174.370 174.370 173.884 0.486 RESID 32 (Y): CA 57.511 57.511 55.415 2.096 RESID 32 (Y): CB 39.199 39.199 39.463 -0.264 RESID 32 (Y): H 8.244 8.244 7.873 0.371 RESID 33 (D): N 127.452 127.452 122.191 5.261 RESID 33 (D): HA 4.891 4.891 4.549 0.342 RESID 33 (D): CA 51.207 51.207 53.301 -2.094 RESID 33 (D): CB 41.837 41.837 41.238 0.599 RESID 33 (D): H 8.158 8.158 8.303 -0.145 RESID 34 (P): HA 4.405 4.405 4.175 0.230 RESID 34 (P): C 176.938 176.938 176.385 0.553 RESID 34 (P): CA 63.068 63.068 63.773 -0.705 RESID 34 (P): CB 32.089 32.089 32.287 -0.198 RESID 35 (S): N 117.575 117.575 116.086 1.489 RESID 35 (S): HA 4.433 4.433 4.563 -0.130 RESID 35 (S): C 174.777 174.777 173.560 1.217 RESID 35 (S): CA 58.346 58.346 57.714 0.632 RESID 35 (S): CB 63.704 63.704 63.241 0.463 RESID 35 (S): H 8.495 8.495 8.131 0.364 RESID 36 (I): N 123.018 123.018 121.289 1.729 RESID 36 (I): HA 4.219 4.219 4.332 -0.113 RESID 36 (I): C 175.966 175.966 174.832 1.134 RESID 36 (I): CA 61.665 61.665 59.774 1.891 RESID 36 (I): CB 38.745 38.745 40.434 -1.689 RESID 36 (I): H 7.919 7.919 7.983 -0.064 RESID 37 (E): N 124.699 124.699 120.098 4.601 RESID 37 (E): HA 4.381 4.381 4.397 -0.016 RESID 37 (E): C 179.069 179.069 176.037 3.032 RESID 37 (E): CA 56.223 56.223 55.583 0.640 RESID 37 (E): CB 30.616 30.616 30.261 0.355 RESID 37 (E): H 8.201 8.201 8.334 -0.133 RESID 38 (D): N 121.902 121.902 120.529 1.373 RESID 38 (D): HA 4.622 4.622 4.519 0.103 RESID 38 (D): C 174.634 174.634 175.388 -0.754 RESID 38 (D): CA 54.095 54.095 53.753 0.342 RESID 38 (D): CB 41.837 41.837 39.021 2.816 RESID 38 (D): H 8.094 8.094 8.270 -0.176 RESID 39 (S): N 114.779 114.779 114.980 -0.201 RESID 39 (S): HA 4.923 4.923 3.747 1.176 RESID 39 (S): C 173.339 173.339 173.465 -0.126 RESID 39 (S): CA 57.023 57.023 58.977 -1.954 RESID 39 (S): CB 64.751 64.751 63.703 1.048 RESID 39 (S): H 7.792 7.792 7.919 -0.127 RESID 40 (Y): N 124.235 124.235 116.783 7.452 RESID 40 (Y): HA 4.662 4.662 4.799 -0.137 RESID 40 (Y): C 173.910 173.910 173.716 0.194 RESID 40 (Y): CA 56.944 56.944 56.779 0.165 RESID 40 (Y): CB 41.323 41.323 42.388 -1.065 RESID 40 (Y): H 8.976 8.976 8.159 0.817 RESID 41 (R): N 121.906 121.906 118.455 3.451 RESID 41 (R): HA 5.802 5.802 5.103 0.699 RESID 41 (R): C 176.150 176.150 174.646 1.504 RESID 41 (R): CA 54.129 54.129 54.549 -0.420 RESID 41 (R): CB 34.105 34.105 33.422 0.683 RESID 41 (R): H 8.238 8.238 8.510 -0.272 RESID 42 (K): N 123.924 123.924 123.565 0.359 RESID 42 (K): HA 4.508 4.508 4.629 -0.121 RESID 42 (K): C 173.710 173.710 174.834 -1.124 RESID 42 (K): CA 55.651 55.651 54.577 1.074 RESID 42 (K): CB 38.139 38.139 36.398 1.741 RESID 42 (K): H 8.705 8.705 8.453 0.252 RESID 43 (Q): N 130.301 130.301 126.145 4.156 RESID 43 (Q): HA 5.230 5.230 4.459 0.771 RESID 43 (Q): C 175.254 175.254 174.950 0.304 RESID 43 (Q): CA 55.496 55.496 55.508 -0.012 RESID 43 (Q): CB 29.892 29.892 29.629 0.263 RESID 43 (Q): H 8.897 8.897 8.649 0.248 RESID 44 (V): N 122.354 122.354 121.636 0.718 RESID 44 (V): HA 4.772 4.772 4.675 0.097 RESID 44 (V): C 173.116 173.116 173.437 -0.321 RESID 44 (V): CA 59.238 59.238 59.143 0.095 RESID 44 (V): CB 35.888 35.888 35.599 0.289 RESID 44 (V): H 9.104 9.104 8.415 0.689 RESID 45 (V): N 122.385 122.385 119.907 2.478 RESID 45 (V): HA 4.462 4.462 4.535 -0.073 RESID 45 (V): C 175.450 175.450 175.659 -0.209 RESID 45 (V): CA 61.832 61.832 61.015 0.817 RESID 45 (V): CB 32.228 32.228 31.837 0.391 RESID 45 (V): H 8.100 8.100 8.424 -0.324 RESID 46 (I): N 126.953 126.953 129.075 -2.122 RESID 46 (I): HA 3.995 3.995 3.916 0.079 RESID 46 (I): C 176.424 176.424 176.295 0.129 RESID 46 (I): CA 60.343 60.343 60.207 0.136 RESID 46 (I): CB 40.096 40.096 36.022 4.074 RESID 46 (I): H 8.118 8.118 8.737 -0.619 RESID 47 (D): N 132.206 132.206 128.868 3.338 RESID 47 (D): HA 4.267 4.267 4.221 0.046 RESID 47 (D): C 176.121 176.121 176.378 -0.257 RESID 47 (D): CA 55.267 55.267 54.974 0.293 RESID 47 (D): CB 39.203 39.203 40.013 -0.810 RESID 47 (D): H 9.605 9.605 8.874 0.731 RESID 48 (G): N 104.275 104.275 104.892 -0.617 RESID 48 (G): C 173.219 173.219 173.859 -0.640 RESID 48 (G): CA 45.318 45.318 44.983 0.335 RESID 48 (G): H 8.332 8.332 8.008 0.324 RESID 49 (E): N 123.384 123.384 123.763 -0.379 RESID 49 (E): HA 4.691 4.691 4.359 0.332 RESID 49 (E): C 175.614 175.614 175.831 -0.217 RESID 49 (E): CA 54.719 54.719 55.289 -0.570 RESID 49 (E): CB 31.803 31.803 30.164 1.639 RESID 49 (E): H 7.684 7.684 7.809 -0.125 RESID 50 (T): N 127.153 127.153 123.829 3.324 RESID 50 (T): HA 4.727 4.727 4.680 0.047 RESID 50 (T): C 173.530 173.530 173.834 -0.304 RESID 50 (T): CA 63.521 63.521 63.815 -0.293 RESID 50 (T): CB 68.478 68.478 69.180 -0.702 RESID 50 (T): H 8.951 8.951 8.453 0.498 RESID 51 (C): N 124.835 124.835 123.710 1.125 RESID 51 (C): HA 5.086 5.086 4.705 0.381 RESID 51 (C): C 170.937 170.937 172.934 -1.997 RESID 51 (C): CA 56.423 56.423 57.933 -1.510 RESID 51 (C): CB 31.549 31.549 31.484 0.065 RESID 51 (C): H 9.424 9.424 8.711 0.713 RESID 52 (L): N 123.111 123.111 122.452 0.659 RESID 52 (L): HA 4.943 4.943 4.649 0.294 RESID 52 (L): C 175.044 175.044 175.789 -0.745 RESID 52 (L): CA 53.372 53.372 54.517 -1.145 RESID 52 (L): CB 44.304 44.304 43.172 1.132 RESID 52 (L): H 8.803 8.803 8.963 -0.160 RESID 53 (L): N 124.540 124.540 124.302 0.238 RESID 53 (L): HA 4.888 4.888 4.701 0.187 RESID 53 (L): C 174.358 174.358 175.513 -1.155 RESID 53 (L): CA 53.490 53.490 53.849 -0.359 RESID 53 (L): CB 42.195 42.195 42.666 -0.471 RESID 53 (L): H 9.054 9.054 9.241 -0.187 RESID 54 (D): N 126.666 126.666 125.903 0.763 RESID 54 (D): HA 5.225 5.225 4.833 0.392 RESID 54 (D): C 174.846 174.846 175.338 -0.492 RESID 54 (D): CA 53.040 53.040 54.607 -1.567 RESID 54 (D): CB 42.622 42.622 40.663 1.960 RESID 54 (D): H 8.739 8.739 9.009 -0.270 RESID 55 (I): N 125.100 125.100 124.235 0.865 RESID 55 (I): HA 4.690 4.690 4.515 0.175 RESID 55 (I): C 174.745 174.745 175.268 -0.523 RESID 55 (I): CA 60.331 60.331 59.161 1.170 RESID 55 (I): CB 39.682 39.682 37.045 2.636 RESID 55 (I): H 9.115 9.115 7.935 1.180 RESID 56 (L): N 131.208 131.208 129.575 1.633 RESID 56 (L): HA 4.667 4.667 4.665 0.002 RESID 56 (L): C 174.063 174.063 174.512 -0.449 RESID 56 (L): CA 53.795 53.795 53.434 0.361 RESID 56 (L): CB 42.256 42.256 44.333 -2.077 RESID 56 (L): H 9.014 9.014 8.857 0.157 RESID 57 (D): N 128.415 128.415 126.327 2.088 RESID 57 (D): HA 4.783 4.783 4.903 -0.120 RESID 57 (D): C 176.341 176.341 175.995 0.346 RESID 57 (D): CA 52.988 52.988 53.242 -0.254 RESID 57 (D): CB 41.837 41.837 42.849 -1.012 RESID 57 (D): H 8.657 8.657 8.691 -0.034 RESID 58 (T): N 114.950 114.950 117.864 -2.914 RESID 58 (T): HA 4.425 4.425 4.316 0.109 RESID 58 (T): C 172.734 172.734 175.211 -2.477 RESID 58 (T): CA 61.488 61.488 59.500 1.988 RESID 58 (T): CB 71.398 71.398 70.320 1.078 RESID 58 (T): H 7.369 7.369 7.601 -0.232 RESID 59 (A): N 123.940 123.940 121.431 2.509 RESID 59 (A): HA 4.764 4.764 4.273 0.491 RESID 59 (A): C 179.480 179.480 178.304 1.176 RESID 59 (A): CA 51.422 51.422 52.683 -1.261 RESID 59 (A): CB 20.796 20.796 19.331 1.465 RESID 59 (A): H 8.329 8.329 8.256 0.073 RESID 60 (G): N 112.527 112.527 106.296 6.231 RESID 60 (G): C 174.938 174.938 175.167 -0.229 RESID 60 (G): CA 46.057 46.057 45.839 0.218 RESID 60 (G): H 9.397 9.397 8.625 0.772 RESID 61 (Q): N 120.877 120.877 118.429 2.448 RESID 61 (Q): HA 4.422 4.422 4.608 -0.186 RESID 61 (Q): C 176.298 176.298 175.403 0.895 RESID 61 (Q): CA 56.355 56.355 55.564 0.791 RESID 61 (Q): CB 29.438 29.438 29.471 -0.033 RESID 61 (Q): H 8.237 8.237 8.277 -0.040 RESID 62 (E): N 123.751 123.751 121.154 2.597 RESID 62 (E): HA 4.208 4.208 4.349 -0.141 RESID 62 (E): C 177.032 177.032 176.052 0.980 RESID 62 (E): CA 57.801 57.801 55.949 1.852 RESID 62 (E): CB 29.834 29.834 30.704 -0.871 RESID 62 (E): H 8.738 8.738 8.077 0.661 RESID 63 (E): N 121.861 121.861 122.660 -0.799 RESID 63 (E): HA 4.228 4.228 4.619 -0.391 RESID 63 (E): C 176.145 176.145 175.449 0.696 RESID 63 (E): CA 57.026 57.026 55.886 1.140 RESID 63 (E): CB 30.231 30.231 29.833 0.398 RESID 63 (E): H 8.607 8.607 8.582 0.025 RESID 64 (Y): N 121.801 121.801 122.983 -1.182 RESID 64 (Y): HA 4.587 4.587 4.628 -0.041 RESID 64 (Y): C 175.965 175.965 174.400 1.565 RESID 64 (Y): CA 58.160 58.160 58.589 -0.429 RESID 64 (Y): CB 38.288 38.288 40.743 -2.455 RESID 64 (Y): H 8.225 8.225 8.622 -0.397 RESID 65 (S): N 120.137 120.137 115.792 4.345 RESID 65 (S): HA 4.269 4.269 4.444 -0.175 RESID 65 (S): C 174.912 174.912 174.677 0.235 RESID 65 (S): CA 58.755 58.755 59.873 -1.118 RESID 65 (S): CB 63.755 63.755 63.463 0.292 RESID 65 (S): H 7.884 7.884 8.785 -0.901 RESID 66 (A): N 127.848 127.848 125.786 2.062 RESID 66 (A): HA 4.193 4.193 4.162 0.031 RESID 66 (A): C 179.820 179.820 179.978 -0.158 RESID 66 (A): CA 54.595 54.595 55.083 -0.488 RESID 66 (A): CB 18.264 18.264 18.614 -0.350 RESID 66 (A): H 8.706 8.706 8.643 0.063 RESID 67 (M): N 118.448 118.448 116.125 2.323 RESID 67 (M): HA 4.271 4.271 4.506 -0.235 RESID 67 (M): C 177.098 177.098 177.946 -0.848 RESID 67 (M): CA 56.915 56.915 57.775 -0.860 RESID 67 (M): CB 32.031 32.031 32.364 -0.333 RESID 67 (M): H 8.007 8.007 8.181 -0.174 RESID 68 (R): N 121.351 121.351 118.787 2.564 RESID 68 (R): HA 3.793 3.793 4.293 -0.500 RESID 68 (R): C 177.730 177.730 178.624 -0.894 RESID 68 (R): CA 59.093 59.093 59.660 -0.567 RESID 68 (R): CB 30.118 30.118 29.716 0.402 RESID 68 (R): H 7.761 7.761 8.371 -0.610 RESID 69 (D): N 119.938 119.938 118.309 1.629 RESID 69 (D): HA 4.286 4.286 4.429 -0.143 RESID 69 (D): C 177.998 177.998 177.853 0.145 RESID 69 (D): CA 57.555 57.555 58.266 -0.711 RESID 69 (D): CB 40.401 40.401 41.161 -0.760 RESID 69 (D): H 8.077 8.077 7.689 0.388 RESID 70 (Q): N 119.151 119.151 119.320 -0.169 RESID 70 (Q): HA 4.050 4.050 4.027 0.023 RESID 70 (Q): C 178.837 178.837 177.789 1.048 RESID 70 (Q): CA 58.920 58.920 58.707 0.213 RESID 70 (Q): CB 28.063 28.063 28.240 -0.177 RESID 70 (Q): H 7.789 7.789 7.626 0.163 RESID 71 (Y): N 119.847 119.847 118.365 1.482 RESID 71 (Y): HA 4.548 4.548 4.446 0.102 RESID 71 (Y): C 178.680 178.680 177.034 1.646 RESID 71 (Y): CA 58.785 58.785 59.612 -0.827 RESID 71 (Y): CB 36.986 36.986 38.457 -1.471 RESID 71 (Y): H 8.131 8.131 7.759 0.372 RESID 72 (M): N 119.987 119.987 117.534 2.453 RESID 72 (M): HA 4.402 4.402 3.827 0.575 RESID 72 (M): C 177.008 177.008 178.709 -1.701 RESID 72 (M): CA 59.028 59.028 58.509 0.519 RESID 72 (M): CB 32.709 32.709 32.187 0.522 RESID 72 (M): H 8.380 8.380 6.997 1.383 RESID 73 (R): N 117.792 117.792 115.135 2.657 RESID 73 (R): HA 3.914 3.914 4.205 -0.291 RESID 73 (R): C 178.169 178.169 177.529 0.640 RESID 73 (R): CA 59.493 59.493 58.007 1.486 RESID 73 (R): CB 30.100 30.100 29.848 0.252 RESID 73 (R): H 7.992 7.992 8.011 -0.019 RESID 74 (T): N 110.012 110.012 107.530 2.482 RESID 74 (T): HA 4.242 4.242 4.388 -0.146 RESID 74 (T): C 175.640 175.640 174.969 0.671 RESID 74 (T): CA 62.863 62.863 62.354 0.509 RESID 74 (T): CB 69.808 69.808 70.714 -0.906 RESID 74 (T): H 7.718 7.718 7.354 0.364 RESID 75 (G): N 109.297 109.297 109.452 -0.155 RESID 75 (G): C 172.419 172.419 174.050 -1.631 RESID 75 (G): CA 46.504 46.504 44.011 2.493 RESID 75 (G): H 7.852 7.852 7.285 0.567 RESID 76 (E): N 122.399 122.399 124.043 -1.644 RESID 76 (E): HA 4.523 4.523 3.972 0.551 RESID 76 (E): C 176.409 176.409 176.159 0.250 RESID 76 (E): CA 56.469 56.469 59.020 -2.551 RESID 76 (E): CB 32.049 32.049 30.241 1.808 RESID 76 (E): H 8.879 8.879 8.450 0.429 RESID 77 (G): N 102.282 102.282 103.216 -0.934 RESID 77 (G): C 170.803 170.803 171.883 -1.080 RESID 77 (G): CA 45.453 45.453 44.434 1.019 RESID 77 (G): H 7.192 7.192 7.320 -0.128 RESID 78 (F): N 122.648 122.648 116.622 6.026 RESID 78 (F): HA 5.448 5.448 5.401 0.047 RESID 78 (F): C 173.734 173.734 174.020 -0.286 RESID 78 (F): CA 57.065 57.065 57.094 -0.029 RESID 78 (F): CB 42.997 42.997 43.914 -0.917 RESID 78 (F): H 8.224 8.224 8.297 -0.073 RESID 79 (L): N 127.298 127.298 122.671 4.627 RESID 79 (L): HA 4.690 4.690 5.111 -0.421 RESID 79 (L): C 174.690 174.690 175.134 -0.444 RESID 79 (L): CA 53.981 53.981 54.109 -0.128 RESID 79 (L): CB 43.058 43.058 46.024 -2.966 RESID 79 (L): H 9.189 9.189 9.048 0.141 RESID 80 (C): N 125.581 125.581 126.772 -1.191 RESID 80 (C): HA 4.689 4.689 4.705 -0.016 RESID 80 (C): C 172.664 172.664 173.874 -1.210 RESID 80 (C): CA 57.767 57.767 59.112 -1.345 RESID 80 (C): CB 27.397 27.397 28.067 -0.670 RESID 80 (C): H 8.720 8.720 9.416 -0.696 RESID 81 (V): N 127.252 127.252 128.187 -0.935 RESID 81 (V): HA 4.983 4.983 4.653 0.330 RESID 81 (V): C 175.119 175.119 175.120 -0.001 RESID 81 (V): CA 61.275 61.275 62.102 -0.827 RESID 81 (V): CB 33.407 33.407 31.877 1.530 RESID 81 (V): H 9.028 9.028 8.036 0.992 RESID 82 (F): N 125.157 125.157 126.008 -0.851 RESID 82 (F): HA 4.992 4.992 5.182 -0.190 RESID 82 (F): C 171.162 171.162 173.059 -1.897 RESID 82 (F): CA 55.349 55.349 54.853 0.496 RESID 82 (F): CB 40.430 40.430 42.495 -2.065 RESID 82 (F): H 9.306 9.306 9.002 0.304 RESID 83 (A): N 122.321 122.321 124.027 -1.706 RESID 83 (A): HA 5.082 5.082 4.585 0.497 RESID 83 (A): C 179.267 179.267 178.450 0.817 RESID 83 (A): CA 49.635 49.635 50.016 -0.381 RESID 83 (A): CB 21.739 21.739 19.561 2.178 RESID 83 (A): H 8.692 8.692 8.402 0.290 RESID 84 (I): N 114.459 114.459 120.795 -6.336 RESID 84 (I): HA 4.054 4.054 3.583 0.471 RESID 84 (I): C 174.164 174.164 176.845 -2.681 RESID 84 (I): CA 63.169 63.169 64.243 -1.074 RESID 84 (I): CB 38.174 38.174 37.614 0.560 RESID 84 (I): H 8.461 8.461 7.655 0.806 RESID 85 (N): N 118.240 118.240 117.464 0.776 RESID 85 (N): HA 5.049 5.049 4.792 0.257 RESID 85 (N): C 174.583 174.583 174.832 -0.249 RESID 85 (N): CA 52.161 52.161 53.720 -1.559 RESID 85 (N): CB 38.132 38.132 39.082 -0.950 RESID 85 (N): H 7.906 7.906 8.486 -0.580 RESID 86 (N): N 120.345 120.345 118.504 1.841 RESID 86 (N): HA 5.080 5.080 4.997 0.083 RESID 86 (N): C 175.090 175.090 175.163 -0.073 RESID 86 (N): CA 52.041 52.041 52.071 -0.030 RESID 86 (N): CB 39.203 39.203 39.582 -0.379 RESID 86 (N): H 7.931 7.931 7.819 0.112 RESID 87 (T): N 125.665 125.665 120.096 5.569 RESID 87 (T): HA 3.772 3.772 4.071 -0.299 RESID 87 (T): C 176.012 176.012 176.104 -0.092 RESID 87 (T): CA 66.753 66.753 66.448 0.305 RESID 87 (T): CB 68.400 68.400 68.952 -0.552 RESID 87 (T): H 9.272 9.272 8.841 0.431 RESID 88 (K): N 125.404 125.404 121.101 4.303 RESID 88 (K): HA 4.186 4.186 4.210 -0.024 RESID 88 (K): C 178.027 178.027 178.668 -0.641 RESID 88 (K): CA 59.359 59.359 59.656 -0.297 RESID 88 (K): CB 31.292 31.292 32.246 -0.954 RESID 88 (K): H 8.456 8.456 8.149 0.307 RESID 89 (S): N 115.491 115.491 115.126 0.365 RESID 89 (S): HA 4.188 4.188 4.542 -0.354 RESID 89 (S): C 175.751 175.751 176.568 -0.817 RESID 89 (S): CA 61.751 61.751 61.478 0.273 RESID 89 (S): CB 63.530 63.530 63.343 0.187 RESID 89 (S): H 7.970 7.970 7.916 0.054 RESID 90 (F): N 125.899 125.899 122.633 3.266 RESID 90 (F): HA 4.037 4.037 4.284 -0.247 RESID 90 (F): C 177.267 177.267 176.793 0.474 RESID 90 (F): CA 59.688 59.688 59.693 -0.005 RESID 90 (F): CB 40.175 40.175 38.987 1.188 RESID 90 (F): H 7.419 7.419 7.869 -0.450 RESID 91 (E): N 122.834 122.834 117.157 5.677 RESID 91 (E): HA 3.787 3.787 3.889 -0.102 RESID 91 (E): C 179.628 179.628 178.081 1.547 RESID 91 (E): CA 59.004 59.004 59.145 -0.141 RESID 91 (E): CB 29.261 29.261 29.491 -0.230 RESID 91 (E): H 8.449 8.449 7.716 0.733 RESID 92 (D): N 118.617 118.617 120.393 -1.776 RESID 92 (D): HA 4.553 4.553 4.447 0.106 RESID 92 (D): C 177.582 177.582 178.648 -1.066 RESID 92 (D): CA 56.171 56.171 56.940 -0.769 RESID 92 (D): CB 41.184 41.184 40.859 0.325 RESID 92 (D): H 8.492 8.492 7.766 0.726 RESID 93 (I): N 121.939 121.939 118.934 3.005 RESID 93 (I): HA 3.954 3.954 3.994 -0.040 RESID 93 (I): C 177.442 177.442 177.738 -0.296 RESID 93 (I): CA 62.370 62.370 63.240 -0.870 RESID 93 (I): CB 34.570 34.570 36.567 -1.997 RESID 93 (I): H 7.583 7.583 8.114 -0.531 RESID 94 (H): N 118.387 118.387 119.214 -0.827 RESID 94 (H): HA 4.273 4.273 4.237 0.036 RESID 94 (H): C 177.345 177.345 176.835 0.510 RESID 94 (H): CA 60.090 60.090 60.198 -0.108 RESID 94 (H): CB 30.512 30.512 30.064 0.448 RESID 94 (H): H 7.799 7.799 7.818 -0.019 RESID 95 (Q): N 117.673 117.673 118.576 -0.903 RESID 95 (Q): HA 3.941 3.941 3.855 0.086 RESID 95 (Q): C 179.155 179.155 178.442 0.713 RESID 95 (Q): CA 58.371 58.371 58.336 0.035 RESID 95 (Q): CB 27.807 27.807 27.896 -0.089 RESID 95 (Q): H 7.468 7.468 7.703 -0.235 RESID 96 (Y): N 120.407 120.407 120.679 -0.272 RESID 96 (Y): HA 4.064 4.064 4.151 -0.087 RESID 96 (Y): C 177.660 177.660 178.177 -0.517 RESID 96 (Y): CA 62.847 62.847 60.813 2.034 RESID 96 (Y): CB 37.795 37.795 38.176 -0.381 RESID 96 (Y): H 7.600 7.600 8.417 -0.817 RESID 97 (R): N 119.974 119.974 118.813 1.161 RESID 97 (R): HA 3.616 3.616 3.751 -0.135 RESID 97 (R): C 177.618 177.618 178.502 -0.884 RESID 97 (R): CA 59.938 59.938 59.432 0.506 RESID 97 (R): CB 28.599 28.599 29.502 -0.903 RESID 97 (R): H 8.395 8.395 7.856 0.539 RESID 98 (E): N 118.351 118.351 118.388 -0.037 RESID 98 (E): HA 3.781 3.781 3.826 -0.045 RESID 98 (E): C 178.982 178.982 178.858 0.124 RESID 98 (E): CA 58.900 58.900 59.393 -0.493 RESID 98 (E): CB 29.435 29.435 29.059 0.376 RESID 98 (E): H 7.970 7.970 7.523 0.447 RESID 99 (Q): N 121.350 121.350 117.746 3.604 RESID 99 (Q): HA 3.946 3.946 4.001 -0.055 RESID 99 (Q): C 177.701 177.701 178.149 -0.448 RESID 99 (Q): CA 59.037 59.037 58.843 0.194 RESID 99 (Q): CB 27.938 27.938 28.648 -0.710 RESID 99 (Q): H 7.907 7.907 7.729 0.178 RESID 100 (I): N 121.310 121.310 119.767 1.543 RESID 100 (I): HA 3.177 3.177 3.406 -0.229 RESID 100 (I): C 177.199 177.199 178.023 -0.824 RESID 100 (I): CA 65.682 65.682 64.496 1.186 RESID 100 (I): CB 37.874 37.874 37.212 0.662 RESID 100 (I): H 7.920 7.920 7.166 0.754 RESID 101 (K): N 118.584 118.584 119.980 -1.396 RESID 101 (K): HA 3.951 3.951 4.177 -0.226 RESID 101 (K): C 179.476 179.476 179.395 0.081 RESID 101 (K): CA 59.571 59.571 58.219 1.352 RESID 101 (K): CB 32.227 32.227 31.349 0.878 RESID 101 (K): H 7.782 7.782 7.507 0.275 RESID 102 (R): N 119.152 119.152 118.956 0.196 RESID 102 (R): HA 4.082 4.082 3.972 0.110 RESID 102 (R): C 179.582 179.582 178.498 1.084 RESID 102 (R): CA 58.946 58.946 59.099 -0.153 RESID 102 (R): CB 30.097 30.097 30.170 -0.073 RESID 102 (R): H 7.777 7.777 7.334 0.443 RESID 103 (V): N 119.544 119.544 118.889 0.655 RESID 103 (V): HA 3.837 3.837 3.728 0.109 RESID 103 (V): C 177.919 177.919 178.075 -0.156 RESID 103 (V): CA 65.393 65.393 65.329 0.064 RESID 103 (V): CB 31.599 31.599 31.537 0.062 RESID 103 (V): H 8.282 8.282 7.505 0.777 RESID 104 (K): N 117.592 117.592 117.371 0.221 RESID 104 (K): HA 4.269 4.269 4.204 0.065 RESID 104 (K): C 175.878 175.878 176.462 -0.584 RESID 104 (K): CA 54.797 54.797 55.955 -1.158 RESID 104 (K): CB 30.687 30.687 32.502 -1.815 RESID 104 (K): H 8.117 8.117 8.267 -0.150 RESID 105 (D): N 122.118 122.118 117.411 4.707 RESID 105 (D): HA 4.306 4.306 4.404 -0.098 RESID 105 (D): C 174.496 174.496 174.750 -0.254 RESID 105 (D): CA 54.442 54.442 55.319 -0.877 RESID 105 (D): CB 39.792 39.792 39.364 0.428 RESID 105 (D): H 7.958 7.958 7.938 0.020 RESID 106 (S): N 110.372 110.372 110.754 -0.382 RESID 106 (S): HA 4.565 4.565 4.776 -0.211 RESID 106 (S): C 172.985 172.985 173.948 -0.963 RESID 106 (S): CA 56.779 56.779 56.884 -0.105 RESID 106 (S): CB 65.259 65.259 66.518 -1.259 RESID 106 (S): H 7.539 7.539 7.626 -0.087 RESID 107 (D): N 123.301 123.301 120.914 2.387 RESID 107 (D): HA 4.665 4.665 4.375 0.290 RESID 107 (D): C 176.066 176.066 175.418 0.648 RESID 107 (D): CA 54.267 54.267 55.662 -1.395 RESID 107 (D): CB 41.837 41.837 40.942 0.895 RESID 107 (D): H 8.385 8.385 8.702 -0.317 RESID 108 (D): N 122.347 122.347 118.227 4.120 RESID 108 (D): HA 4.882 4.882 4.750 0.132 RESID 108 (D): C 174.386 174.386 175.817 -1.431 RESID 108 (D): CA 53.143 53.143 52.891 0.252 RESID 108 (D): CB 41.323 41.323 40.205 1.118 RESID 108 (D): H 8.404 8.404 8.262 0.141 RESID 109 (V): N 123.609 123.609 117.283 6.326 RESID 109 (V): HA 4.337 4.337 4.718 -0.381 RESID 109 (V): CA 58.984 58.984 57.970 1.014 RESID 109 (V): CB 34.932 34.932 33.447 1.485 RESID 109 (V): H 7.649 7.649 7.520 0.129 RESID 110 (P): HA 4.430 4.430 4.639 -0.209 RESID 110 (P): C 175.942 175.942 175.737 0.205 RESID 110 (P): CA 63.872 63.872 63.514 0.358 RESID 110 (P): CB 32.120 32.120 30.922 1.198 RESID 111 (M): N 124.020 124.020 119.553 4.467 RESID 111 (M): HA 5.777 5.777 5.468 0.309 RESID 111 (M): C 173.737 173.737 174.022 -0.285 RESID 111 (M): CA 55.094 55.094 54.547 0.547 RESID 111 (M): CB 37.889 37.889 36.986 0.903 RESID 111 (M): H 8.274 8.274 7.828 0.446 RESID 112 (V): N 118.747 118.747 115.530 3.217 RESID 112 (V): HA 4.341 4.341 4.546 -0.205 RESID 112 (V): C 173.171 173.171 173.592 -0.421 RESID 112 (V): CA 60.943 60.943 60.484 0.459 RESID 112 (V): CB 37.030 37.030 36.838 0.192 RESID 112 (V): H 8.119 8.119 8.417 -0.298 RESID 113 (L): N 129.931 129.931 126.947 2.984 RESID 113 (L): HA 5.157 5.157 5.120 0.037 RESID 113 (L): C 173.496 173.496 175.059 -1.563 RESID 113 (L): CA 53.828 53.828 53.106 0.722 RESID 113 (L): CB 43.876 43.876 43.518 0.358 RESID 113 (L): H 8.918 8.918 8.183 0.735 RESID 114 (V): N 129.371 129.371 128.286 1.085 RESID 114 (V): HA 5.117 5.117 4.772 0.345 RESID 114 (V): C 173.667 173.667 175.665 -1.998 RESID 114 (V): CA 60.124 60.124 61.119 -0.995 RESID 114 (V): CB 35.225 35.225 32.431 2.794 RESID 114 (V): H 9.173 9.173 8.980 0.193 RESID 115 (G): N 115.789 115.789 115.676 0.113 RESID 115 (G): C 171.603 171.603 173.909 -2.306 RESID 115 (G): CA 45.256 45.256 43.657 1.599 RESID 115 (G): H 8.046 8.046 8.903 -0.857 RESID 116 (N): N 122.349 122.349 122.238 0.111 RESID 116 (N): HA 5.620 5.620 4.488 1.132 RESID 116 (N): C 174.732 174.732 175.438 -0.706 RESID 116 (N): CA 51.492 51.492 53.103 -1.611 RESID 116 (N): CB 41.323 41.323 39.609 1.714 RESID 116 (N): H 8.756 8.756 7.425 1.331 RESID 117 (K): N 113.297 113.297 114.723 -1.426 RESID 117 (K): HA 4.280 4.280 3.908 0.372 RESID 117 (K): C 177.324 177.324 175.257 2.067 RESID 117 (K): CA 57.273 57.273 57.358 -0.085 RESID 117 (K): CB 29.775 29.775 29.905 -0.130 RESID 117 (K): H 7.342 7.342 8.758 -1.416 RESID 118 (C): N 115.340 115.340 117.206 -1.866 RESID 118 (C): HA 4.292 4.292 4.249 0.043 RESID 118 (C): C 173.325 173.325 175.316 -1.991 RESID 118 (C): CA 60.698 60.698 59.490 1.208 RESID 118 (C): CB 26.387 26.387 27.967 -1.580 RESID 118 (C): H 8.763 8.763 7.934 0.829 RESID 119 (D): N 118.603 118.603 119.793 -1.190 RESID 119 (D): HA 4.476 4.476 4.541 -0.065 RESID 119 (D): C 175.464 175.464 176.082 -0.618 RESID 119 (D): CA 53.951 53.951 54.956 -1.005 RESID 119 (D): CB 41.323 41.323 40.839 0.484 RESID 119 (D): H 8.613 8.613 8.461 0.152 RESID 120 (L): N 122.098 122.098 120.263 1.835 RESID 120 (L): HA 4.241 4.241 4.194 0.047 RESID 120 (L): C 176.420 176.420 177.362 -0.942 RESID 120 (L): CA 54.723 54.723 55.209 -0.485 RESID 120 (L): CB 41.837 41.837 42.249 -0.412 RESID 120 (L): H 7.802 7.802 7.593 0.209 RESID 121 (A): N 123.959 123.959 123.134 0.825 RESID 121 (A): HA 4.214 4.214 4.421 -0.207 RESID 121 (A): C 178.717 178.717 176.456 2.261 RESID 121 (A): CA 53.179 53.179 52.271 0.908 RESID 121 (A): CB 18.871 18.871 19.208 -0.337 RESID 121 (A): H 8.160 8.160 8.494 -0.334 RESID 122 (A): N 123.078 123.078 121.536 1.542 RESID 122 (A): HA 4.524 4.524 4.461 0.063 RESID 122 (A): C 175.272 175.272 176.585 -1.313 RESID 122 (A): CA 51.259 51.259 51.516 -0.257 RESID 122 (A): CB 17.623 17.623 19.548 -1.925 RESID 122 (A): H 7.698 7.698 7.656 0.042 RESID 123 (R): N 121.454 121.454 122.843 -1.389 RESID 123 (R): HA 4.093 4.093 4.200 -0.107 RESID 123 (R): C 176.271 176.271 176.306 -0.035 RESID 123 (R): CA 55.596 55.596 56.778 -1.182 RESID 123 (R): CB 32.696 32.696 28.794 3.902 RESID 123 (R): H 7.992 7.992 8.336 -0.344 RESID 124 (T): N 115.617 115.617 113.784 1.833 RESID 124 (T): HA 4.564 4.564 4.216 0.348 RESID 124 (T): C 174.119 174.119 175.420 -1.301 RESID 124 (T): CA 61.746 61.746 63.804 -2.058 RESID 124 (T): CB 69.094 69.094 69.690 -0.596 RESID 124 (T): H 9.145 9.145 8.195 0.950 RESID 125 (V): N 125.688 125.688 123.867 1.821 RESID 125 (V): HA 4.015 4.015 4.180 -0.165 RESID 125 (V): C 175.658 175.658 174.295 1.363 RESID 125 (V): CA 61.373 61.373 61.084 0.289 RESID 125 (V): CB 33.147 33.147 32.824 0.323 RESID 125 (V): H 7.618 7.618 7.897 -0.279 RESID 126 (E): N 128.319 128.319 125.632 2.687 RESID 126 (E): HA 4.228 4.228 4.319 -0.091 RESID 126 (E): C 177.986 177.986 177.518 0.468 RESID 126 (E): CA 56.323 56.323 56.183 0.140 RESID 126 (E): CB 30.158 30.158 30.519 -0.361 RESID 126 (E): H 8.727 8.727 8.456 0.271 RESID 127 (S): N 122.970 122.970 116.135 6.835 RESID 127 (S): HA 4.074 4.074 4.127 -0.053 RESID 127 (S): C 176.633 176.633 176.284 0.349 RESID 127 (S): CA 62.598 62.598 61.168 1.430 RESID 127 (S): CB 62.511 62.511 63.099 -0.588 RESID 127 (S): H 9.421 9.421 8.954 0.467 RESID 128 (R): N 119.141 119.141 122.735 -3.594 RESID 128 (R): HA 4.028 4.028 3.988 0.040 RESID 128 (R): C 177.739 177.739 178.230 -0.491 RESID 128 (R): CA 58.785 58.785 58.526 0.259 RESID 128 (R): CB 29.752 29.752 29.191 0.561 RESID 128 (R): H 8.675 8.675 8.237 0.438 RESID 129 (Q): N 118.050 118.050 118.943 -0.893 RESID 129 (Q): HA 4.091 4.091 3.995 0.096 RESID 129 (Q): C 179.009 179.009 177.805 1.204 RESID 129 (Q): CA 58.389 58.389 58.947 -0.558 RESID 129 (Q): CB 28.916 28.916 28.414 0.502 RESID 129 (Q): H 6.796 6.796 7.668 -0.872 RESID 130 (A): N 124.769 124.769 121.368 3.401 RESID 130 (A): HA 3.933 3.933 3.705 0.228 RESID 130 (A): C 178.155 178.155 179.532 -1.377 RESID 130 (A): CA 54.760 54.760 54.678 0.082 RESID 130 (A): CB 18.546 18.546 17.826 0.720 RESID 130 (A): H 7.017 7.017 7.398 -0.381 RESID 131 (Q): N 119.215 119.215 117.285 1.930 RESID 131 (Q): HA 3.720 3.720 3.740 -0.020 RESID 131 (Q): C 179.387 179.387 178.245 1.142 RESID 131 (Q): CA 58.815 58.815 59.296 -0.481 RESID 131 (Q): CB 28.503 28.503 28.424 0.079 RESID 131 (Q): H 8.602 8.602 8.225 0.377 RESID 132 (D): N 121.298 121.298 120.737 0.561 RESID 132 (D): HA 4.371 4.371 4.356 0.015 RESID 132 (D): C 178.855 178.855 178.560 0.295 RESID 132 (D): CA 57.425 57.425 57.249 0.176 RESID 132 (D): CB 40.860 40.860 40.777 0.083 RESID 132 (D): H 8.203 8.203 7.760 0.443 RESID 133 (L): N 124.786 124.786 120.796 3.990 RESID 133 (L): HA 3.888 3.888 4.015 -0.127 RESID 133 (L): C 178.953 178.953 178.009 0.944 RESID 133 (L): CA 57.827 57.827 57.673 0.154 RESID 133 (L): CB 41.837 41.837 41.929 -0.092 RESID 133 (L): H 7.485 7.485 7.279 0.206 RESID 134 (A): N 123.038 123.038 121.648 1.390 RESID 134 (A): HA 3.783 3.783 4.082 -0.299 RESID 134 (A): C 179.902 179.902 179.308 0.594 RESID 134 (A): CA 55.832 55.832 55.510 0.322 RESID 134 (A): CB 18.120 18.120 18.478 -0.358 RESID 134 (A): H 8.426 8.426 7.974 0.452 RESID 135 (R): N 119.537 119.537 117.296 2.241 RESID 135 (R): HA 4.194 4.194 3.983 0.211 RESID 135 (R): C 180.037 180.037 178.496 1.541 RESID 135 (R): CA 59.331 59.331 59.488 -0.157 RESID 135 (R): CB 29.864 29.864 30.155 -0.291 RESID 135 (R): H 8.459 8.459 8.319 0.140 RESID 136 (S): N 118.958 118.958 113.088 5.870 RESID 136 (S): HA 4.277 4.277 4.222 0.055 RESID 136 (S): C 176.127 176.127 175.494 0.633 RESID 136 (S): CA 61.509 61.509 60.593 0.916 RESID 136 (S): CB 62.529 62.529 62.682 -0.153 RESID 136 (S): H 7.944 7.944 7.485 0.459 RESID 137 (Y): N 121.309 121.309 119.074 2.235 RESID 137 (Y): HA 4.907 4.907 4.543 0.364 RESID 137 (Y): C 176.279 176.279 176.120 0.159 RESID 137 (Y): CA 54.737 54.737 57.362 -2.625 RESID 137 (Y): CB 38.830 38.830 38.845 -0.015 RESID 137 (Y): H 7.623 7.623 7.158 0.465 RESID 138 (G): N 112.193 112.193 107.246 4.947 RESID 138 (G): C 175.077 175.077 174.613 0.464 RESID 138 (G): CA 46.439 46.439 45.165 1.274 RESID 138 (G): H 8.328 8.328 7.980 0.348 RESID 139 (I): N 114.227 114.227 116.419 -2.192 RESID 139 (I): HA 5.241 5.241 4.832 0.409 RESID 139 (I): CA 58.420 58.420 58.057 0.363 RESID 139 (I): CB 38.543 38.543 38.979 -0.436 RESID 139 (I): H 8.059 8.059 7.651 0.408 RESID 140 (P): HA 4.627 4.627 4.496 0.131 RESID 140 (P): C 174.570 174.570 175.304 -0.734 RESID 140 (P): CA 62.362 62.362 62.466 -0.104 RESID 140 (P): CB 33.057 33.057 32.547 0.510 RESID 141 (Y): N 121.135 121.135 119.518 1.617 RESID 141 (Y): HA 5.997 5.997 5.056 0.941 RESID 141 (Y): C 174.492 174.492 174.098 0.394 RESID 141 (Y): CA 54.912 54.912 57.204 -2.292 RESID 141 (Y): CB 40.972 40.972 41.161 -0.189 RESID 141 (Y): H 8.252 8.252 8.275 -0.023 RESID 142 (I): N 131.362 131.362 126.984 4.378 RESID 142 (I): HA 3.948 3.948 4.243 -0.295 RESID 142 (I): C 172.977 172.977 174.030 -1.053 RESID 142 (I): CA 59.383 59.383 59.591 -0.208 RESID 142 (I): CB 42.260 42.260 42.412 -0.152 RESID 142 (I): H 8.495 8.495 8.752 -0.257 RESID 143 (E): N 125.874 125.874 123.913 1.961 RESID 143 (E): HA 4.788 4.788 4.503 0.285 RESID 143 (E): C 176.128 176.128 175.506 0.622 RESID 143 (E): CA 55.647 55.647 55.427 0.220 RESID 143 (E): CB 29.727 29.727 31.264 -1.536 RESID 143 (E): H 7.827 7.827 8.560 -0.733 RESID 144 (T): N 113.629 113.629 112.741 0.888 RESID 144 (T): HA 5.081 5.081 5.225 -0.144 RESID 144 (T): C 176.136 176.136 172.910 3.226 RESID 144 (T): CA 59.464 59.464 59.516 -0.052 RESID 144 (T): CB 73.639 73.639 71.406 2.233 RESID 144 (T): H 8.800 8.800 8.015 0.785 RESID 145 (S): N 113.706 113.706 113.791 -0.085 RESID 145 (S): HA 4.883 4.883 5.102 -0.219 RESID 145 (S): C 175.707 175.707 173.590 2.117 RESID 145 (S): CA 57.438 57.438 57.146 0.292 RESID 145 (S): CB 64.470 64.470 66.290 -1.820 RESID 145 (S): H 8.807 8.807 7.975 0.832 RESID 146 (A): N 133.500 133.500 127.486 6.014 RESID 146 (A): HA 3.890 3.890 3.905 -0.015 RESID 146 (A): C 175.632 175.632 177.487 -1.855 RESID 146 (A): CA 54.416 54.416 54.609 -0.193 RESID 146 (A): CB 18.605 18.605 18.378 0.227 RESID 146 (A): H 9.134 9.134 8.281 0.853 RESID 147 (K): N 117.223 117.223 117.910 -0.687 RESID 147 (K): HA 2.616 2.616 4.378 -1.762 RESID 147 (K): C 177.045 177.045 177.744 -0.699 RESID 147 (K): CA 58.119 58.119 58.739 -0.620 RESID 147 (K): CB 33.956 33.956 32.224 1.732 RESID 147 (K): H 7.042 7.042 8.140 -1.098 RESID 148 (T): N 107.404 107.404 108.735 -1.331 RESID 148 (T): HA 4.157 4.157 4.273 -0.116 RESID 148 (T): C 175.979 175.979 174.207 1.772 RESID 148 (T): CA 61.489 61.489 62.459 -0.970 RESID 148 (T): CB 69.911 69.911 69.298 0.613 RESID 148 (T): H 7.721 7.721 7.729 -0.008 RESID 149 (R): N 119.268 119.268 120.398 -1.130 RESID 149 (R): HA 3.476 3.476 3.918 -0.442 RESID 149 (R): C 175.481 175.481 174.010 1.471 RESID 149 (R): CA 59.653 59.653 56.851 2.802 RESID 149 (R): CB 30.445 30.445 28.191 2.254 RESID 149 (R): H 7.814 7.814 7.974 -0.160 RESID 150 (Q): N 125.391 125.391 120.575 4.816 RESID 150 (Q): HA 4.065 4.065 4.467 -0.402 RESID 150 (Q): C 177.007 177.007 176.064 0.943 RESID 150 (Q): CA 57.433 57.433 55.111 2.322 RESID 150 (Q): CB 28.472 28.472 30.744 -2.272 RESID 150 (Q): H 7.833 7.833 7.597 0.236 RESID 151 (G): N 116.380 116.380 114.460 1.920 RESID 151 (G): C 173.581 173.581 174.800 -1.219 RESID 151 (G): CA 46.945 46.945 46.595 0.350 RESID 151 (G): H 8.936 8.936 9.039 -0.103 RESID 152 (V): N 121.822 121.822 119.731 2.091 RESID 152 (V): HA 3.221 3.221 3.514 -0.293 RESID 152 (V): C 177.006 177.006 177.844 -0.838 RESID 152 (V): CA 68.314 68.314 65.428 2.886 RESID 152 (V): CB 31.473 31.473 31.675 -0.202 RESID 152 (V): H 7.099 7.099 8.033 -0.934 RESID 153 (E): N 118.087 118.087 118.030 0.057 RESID 153 (E): HA 3.305 3.305 3.966 -0.661 RESID 153 (E): C 177.163 177.163 178.433 -1.270 RESID 153 (E): CA 60.407 60.407 59.880 0.527 RESID 153 (E): CB 28.787 28.787 28.713 0.074 RESID 153 (E): H 8.271 8.271 8.755 -0.484 RESID 154 (D): N 117.624 117.624 120.002 -2.378 RESID 154 (D): HA 4.205 4.205 4.520 -0.315 RESID 154 (D): C 179.366 179.366 177.980 1.386 RESID 154 (D): CA 57.288 57.288 57.569 -0.281 RESID 154 (D): CB 40.040 40.040 40.444 -0.404 RESID 154 (D): H 8.145 8.145 8.175 -0.030 RESID 155 (A): N 125.270 125.270 121.424 3.846 RESID 155 (A): HA 3.749 3.749 3.974 -0.225 RESID 155 (A): C 177.684 177.684 179.639 -1.955 RESID 155 (A): CA 56.295 56.295 54.639 1.656 RESID 155 (A): CB 17.397 17.397 18.284 -0.887 RESID 155 (A): H 8.603 8.603 7.363 1.240 RESID 156 (F): N 113.772 113.772 117.561 -3.789 RESID 156 (F): HA 3.912 3.912 4.109 -0.197 RESID 156 (F): C 177.975 177.975 177.834 0.141 RESID 156 (F): CA 62.851 62.851 61.222 1.629 RESID 156 (F): CB 39.472 39.472 38.378 1.094 RESID 156 (F): H 7.236 7.236 7.178 0.058 RESID 157 (Y): N 120.499 120.499 117.652 2.847 RESID 157 (Y): HA 4.355 4.355 4.189 0.166 RESID 157 (Y): C 179.097 179.097 178.327 0.770 RESID 157 (Y): CA 58.309 58.309 60.230 -1.921 RESID 157 (Y): CB 35.012 35.012 37.351 -2.339 RESID 157 (Y): H 9.573 9.573 8.544 1.029 RESID 158 (T): N 118.206 118.206 116.187 2.019 RESID 158 (T): HA 3.903 3.903 3.978 -0.075 RESID 158 (T): C 175.656 175.656 176.536 -0.880 RESID 158 (T): CA 67.484 67.484 66.351 1.133 RESID 158 (T): CB 67.819 67.819 68.139 -0.320 RESID 158 (T): H 8.538 8.538 8.095 0.443 RESID 159 (L): N 122.864 122.864 122.072 0.792 RESID 159 (L): HA 3.871 3.871 4.025 -0.154 RESID 159 (L): C 177.513 177.513 178.101 -0.588 RESID 159 (L): CA 57.991 57.991 58.111 -0.120 RESID 159 (L): CB 40.181 40.181 41.631 -1.450 RESID 159 (L): H 7.232 7.232 7.656 -0.424 RESID 160 (V): N 120.322 120.322 119.025 1.297 RESID 160 (V): HA 3.045 3.045 3.318 -0.273 RESID 160 (V): C 177.474 177.474 178.172 -0.698 RESID 160 (V): CA 67.389 67.389 66.320 1.069 RESID 160 (V): CB 30.944 30.944 30.788 0.156 RESID 160 (V): H 7.517 7.517 7.431 0.086 RESID 161 (R): N 120.151 120.151 119.384 0.767 RESID 161 (R): HA 3.772 3.772 3.905 -0.133 RESID 161 (R): C 179.030 179.030 178.654 0.376 RESID 161 (R): CA 60.935 60.935 59.871 1.064 RESID 161 (R): CB 29.586 29.586 30.061 -0.475 RESID 161 (R): H 8.044 8.044 7.703 0.341 RESID 162 (E): N 119.201 119.201 120.068 -0.867 RESID 162 (E): HA 4.050 4.050 4.154 -0.104 RESID 162 (E): C 179.805 179.805 179.084 0.721 RESID 162 (E): CA 58.867 58.867 59.098 -0.231 RESID 162 (E): CB 30.330 30.330 29.243 1.087 RESID 162 (E): H 8.171 8.171 7.563 0.608 RESID 163 (I): N 123.244 123.244 119.988 3.256 RESID 163 (I): HA 3.583 3.583 3.803 -0.220 RESID 163 (I): C 178.906 178.906 178.454 0.452 RESID 163 (I): CA 66.023 66.023 65.271 0.752 RESID 163 (I): CB 38.204 38.204 37.822 0.382 RESID 163 (I): H 8.174 8.174 8.158 0.016 RESID 164 (R): N 119.842 119.842 119.728 0.114 RESID 164 (R): HA 4.140 4.140 4.041 0.099 RESID 164 (R): C 177.532 177.532 178.366 -0.834 RESID 164 (R): CA 58.944 58.944 59.212 -0.269 RESID 164 (R): CB 31.206 31.206 30.209 0.997 RESID 164 (R): H 8.405 8.405 8.136 0.269 RESID 165 (Q): N 116.762 116.762 115.942 0.820 RESID 165 (Q): HA 4.343 4.343 4.149 0.194 RESID 165 (Q): C 175.218 175.218 176.735 -1.517 RESID 165 (Q): CA 56.100 56.100 57.736 -1.636 RESID 165 (Q): CB 29.236 29.236 29.172 0.064 RESID 165 (Q): H 7.646 7.646 7.885 -0.239 N HA C CA CB H RESID 3 (E): 4.480 0.973 -0.020 -2.170 0.876 0.043 RESID 4 (Y): -1.932 0.478 -0.335 -0.009 0.860 0.070 RESID 5 (K): -0.803 0.460 0.592 0.058 0.055 0.265 RESID 6 (L): 2.118 0.445 -0.264 -0.904 -0.098 0.851 RESID 7 (V): 3.195 -0.180 -0.433 ----- 0.176 0.108 RESID 8 (V): 3.756 0.075 -0.612 0.971 0.562 0.258 RESID 9 (V): 0.082 -0.107 -1.966 0.380 1.678 0.530 RESID 10 (G): 2.073 ----- -0.242 -1.791 ----- -0.717 RESID 11 (A): 0.564 -0.420 0.178 1.189 -0.442 0.484 RESID 12 (G): 0.555 ----- 1.194 1.100 ----- 0.854 RESID 13 (G): 3.596 ----- -1.016 0.938 ----- 0.364 RESID 14 (V): -4.198 0.107 -1.254 -0.793 0.255 -0.568 RESID 15 (G): 4.286 ----- -2.072 0.857 ----- 0.135 RESID 16 (K): 5.571 -0.484 1.286 2.005 -1.894 0.675 RESID 17 (S): 4.994 -0.079 -1.006 0.285 -1.201 1.007 RESID 18 (A): 0.881 -0.011 2.102 -0.449 0.410 1.110 RESID 19 (L): 3.678 0.028 -2.017 0.663 1.754 1.057 RESID 20 (T): 1.614 -0.499 -0.999 1.205 -0.528 -0.146 RESID 21 (I): 0.688 -0.118 -2.798 0.733 0.685 0.853 RESID 22 (Q): 2.822 0.488 0.113 0.296 1.554 -0.179 RESID 23 (L): 0.580 -0.200 -0.271 1.159 -0.944 0.150 RESID 24 (I): -1.486 0.128 -0.216 -1.941 0.057 0.362 RESID 25 (Q): -0.437 0.251 1.645 -1.026 -0.718 0.607 RESID 26 (N): 4.290 0.069 0.703 0.969 -0.081 0.075 RESID 27 (H): -1.579 0.297 -0.700 -0.509 1.873 -0.543 RESID 28 (F): 0.129 0.350 -0.495 -1.242 2.225 -0.044 RESID 29 (V): 0.352 -0.046 -2.315 -3.097 0.332 -0.501 RESID 30 (D): -0.740 -0.608 -0.373 -0.860 0.412 -0.931 RESID 31 (E): -2.606 -0.229 -0.865 0.164 1.675 -0.785 RESID 32 (Y): 5.959 -0.244 0.486 2.096 -0.264 0.371 RESID 33 (D): 5.261 0.342 ----- -2.094 0.599 -0.145 RESID 34 (P): ----- 0.230 0.553 -0.705 -0.198 ----- RESID 35 (S): 1.489 -0.130 1.217 0.632 0.463 0.364 RESID 36 (I): 1.729 -0.113 1.134 1.891 -1.689 -0.064 RESID 37 (E): 4.601 -0.016 3.032 0.640 0.355 -0.133 RESID 38 (D): 1.373 0.103 -0.754 0.342 2.816 -0.176 RESID 39 (S): -0.201 1.176 -0.126 -1.954 1.048 -0.127 RESID 40 (Y): 7.452 -0.137 0.194 0.165 -1.065 0.817 RESID 41 (R): 3.451 0.699 1.504 -0.420 0.683 -0.272 RESID 42 (K): 0.359 -0.121 -1.124 1.074 1.741 0.252 RESID 43 (Q): 4.156 0.771 0.304 -0.012 0.263 0.248 RESID 44 (V): 0.718 0.097 -0.321 0.095 0.289 0.689 RESID 45 (V): 2.478 -0.073 -0.209 0.817 0.391 -0.324 RESID 46 (I): -2.122 0.079 0.129 0.136 4.074 -0.619 RESID 47 (D): 3.338 0.046 -0.257 0.293 -0.810 0.731 RESID 48 (G): -0.617 ----- -0.640 0.335 ----- 0.324 RESID 49 (E): -0.379 0.332 -0.217 -0.570 1.639 -0.125 RESID 50 (T): 3.324 0.047 -0.304 -0.293 -0.702 0.498 RESID 51 (C): 1.125 0.381 -1.997 -1.510 0.065 0.713 RESID 52 (L): 0.659 0.294 -0.745 -1.145 1.132 -0.160 RESID 53 (L): 0.238 0.187 -1.155 -0.359 -0.471 -0.187 RESID 54 (D): 0.763 0.392 -0.492 -1.567 1.960 -0.270 RESID 55 (I): 0.865 0.175 -0.523 1.170 2.636 1.180 RESID 56 (L): 1.633 0.002 -0.449 0.361 -2.077 0.157 RESID 57 (D): 2.088 -0.120 0.346 -0.254 -1.012 -0.034 RESID 58 (T): -2.914 0.109 -2.477 1.988 1.078 -0.232 RESID 59 (A): 2.509 0.491 1.176 -1.261 1.465 0.073 RESID 60 (G): 6.231 ----- -0.229 0.218 ----- 0.772 RESID 61 (Q): 2.448 -0.186 0.895 0.791 -0.033 -0.040 RESID 62 (E): 2.597 -0.141 0.980 1.852 -0.871 0.661 RESID 63 (E): -0.799 -0.391 0.696 1.140 0.398 0.025 RESID 64 (Y): -1.182 -0.041 1.565 -0.429 -2.455 -0.397 RESID 65 (S): 4.345 -0.175 0.235 -1.118 0.292 -0.901 RESID 66 (A): 2.062 0.031 -0.158 -0.488 -0.350 0.063 RESID 67 (M): 2.323 -0.235 -0.848 -0.860 -0.333 -0.174 RESID 68 (R): 2.564 -0.500 -0.894 -0.567 0.402 -0.610 RESID 69 (D): 1.629 -0.143 0.145 -0.711 -0.760 0.388 RESID 70 (Q): -0.169 0.023 1.048 0.213 -0.177 0.163 RESID 71 (Y): 1.482 0.102 1.646 -0.827 -1.471 0.372 RESID 72 (M): 2.453 0.575 -1.701 0.519 0.522 1.383 RESID 73 (R): 2.657 -0.291 0.640 1.486 0.252 -0.019 RESID 74 (T): 2.482 -0.146 0.671 0.509 -0.906 0.364 RESID 75 (G): -0.155 ----- -1.631 2.493 ----- 0.567 RESID 76 (E): -1.644 0.551 0.250 -2.551 1.808 0.429 RESID 77 (G): -0.934 ----- -1.080 1.019 ----- -0.128 RESID 78 (F): 6.026 0.047 -0.286 -0.029 -0.917 -0.073 RESID 79 (L): 4.627 -0.421 -0.444 -0.128 -2.966 0.141 RESID 80 (C): -1.191 -0.016 -1.210 -1.345 -0.670 -0.696 RESID 81 (V): -0.935 0.330 -0.001 -0.827 1.530 0.992 RESID 82 (F): -0.851 -0.190 -1.897 0.496 -2.065 0.304 RESID 83 (A): -1.706 0.497 0.817 -0.381 2.178 0.290 RESID 84 (I): -6.336 0.471 -2.681 -1.074 0.560 0.806 RESID 85 (N): 0.776 0.257 -0.249 -1.559 -0.950 -0.580 RESID 86 (N): 1.841 0.083 -0.073 -0.030 -0.379 0.112 RESID 87 (T): 5.569 -0.299 -0.092 0.305 -0.552 0.431 RESID 88 (K): 4.303 -0.024 -0.641 -0.297 -0.954 0.307 RESID 89 (S): 0.365 -0.354 -0.817 0.273 0.187 0.054 RESID 90 (F): 3.266 -0.247 0.474 -0.005 1.188 -0.450 RESID 91 (E): 5.677 -0.102 1.547 -0.141 -0.230 0.733 RESID 92 (D): -1.776 0.106 -1.066 -0.769 0.325 0.726 RESID 93 (I): 3.005 -0.040 -0.296 -0.870 -1.997 -0.531 RESID 94 (H): -0.827 0.036 0.510 -0.108 0.448 -0.019 RESID 95 (Q): -0.903 0.086 0.713 0.035 -0.089 -0.235 RESID 96 (Y): -0.272 -0.087 -0.517 2.034 -0.381 -0.817 RESID 97 (R): 1.161 -0.135 -0.884 0.506 -0.903 0.539 RESID 98 (E): -0.037 -0.045 0.124 -0.493 0.376 0.447 RESID 99 (Q): 3.604 -0.055 -0.448 0.194 -0.710 0.178 RESID 100 (I): 1.543 -0.229 -0.824 1.186 0.662 0.754 RESID 101 (K): -1.396 -0.226 0.081 1.352 0.878 0.275 RESID 102 (R): 0.196 0.110 1.084 -0.153 -0.073 0.443 RESID 103 (V): 0.655 0.109 -0.156 0.064 0.062 0.777 RESID 104 (K): 0.221 0.065 -0.584 -1.158 -1.815 -0.150 RESID 105 (D): 4.707 -0.098 -0.254 -0.877 0.428 0.020 RESID 106 (S): -0.382 -0.211 -0.963 -0.105 -1.259 -0.087 RESID 107 (D): 2.387 0.290 0.648 -1.395 0.895 -0.317 RESID 108 (D): 4.120 0.132 -1.431 0.252 1.118 0.141 RESID 109 (V): 6.326 -0.381 ----- 1.014 1.485 0.129 RESID 110 (P): ----- -0.209 0.205 0.358 1.198 ----- RESID 111 (M): 4.467 0.309 -0.285 0.547 0.903 0.446 RESID 112 (V): 3.217 -0.205 -0.421 0.459 0.192 -0.298 RESID 113 (L): 2.984 0.037 -1.563 0.722 0.358 0.735 RESID 114 (V): 1.085 0.345 -1.998 -0.995 2.794 0.193 RESID 115 (G): 0.113 ----- -2.306 1.599 ----- -0.857 RESID 116 (N): 0.111 1.132 -0.706 -1.611 1.714 1.331 RESID 117 (K): -1.426 0.372 2.067 -0.085 -0.130 -1.416 RESID 118 (C): -1.866 0.043 -1.991 1.208 -1.580 0.829 RESID 119 (D): -1.190 -0.065 -0.618 -1.005 0.484 0.152 RESID 120 (L): 1.835 0.047 -0.942 -0.485 -0.412 0.209 RESID 121 (A): 0.825 -0.207 2.261 0.908 -0.337 -0.334 RESID 122 (A): 1.542 0.063 -1.313 -0.257 -1.925 0.042 RESID 123 (R): -1.389 -0.107 -0.035 -1.182 3.902 -0.344 RESID 124 (T): 1.833 0.348 -1.301 -2.058 -0.596 0.950 RESID 125 (V): 1.821 -0.165 1.363 0.289 0.323 -0.279 RESID 126 (E): 2.687 -0.091 0.468 0.140 -0.361 0.271 RESID 127 (S): 6.835 -0.053 0.349 1.430 -0.588 0.467 RESID 128 (R): -3.594 0.040 -0.491 0.259 0.561 0.438 RESID 129 (Q): -0.893 0.096 1.204 -0.558 0.502 -0.872 RESID 130 (A): 3.401 0.228 -1.377 0.082 0.720 -0.381 RESID 131 (Q): 1.930 -0.020 1.142 -0.481 0.079 0.377 RESID 132 (D): 0.561 0.015 0.295 0.176 0.083 0.443 RESID 133 (L): 3.990 -0.127 0.944 0.154 -0.092 0.206 RESID 134 (A): 1.390 -0.299 0.594 0.322 -0.358 0.452 RESID 135 (R): 2.241 0.211 1.541 -0.157 -0.291 0.140 RESID 136 (S): 5.870 0.055 0.633 0.916 -0.153 0.459 RESID 137 (Y): 2.235 0.364 0.159 -2.625 -0.015 0.465 RESID 138 (G): 4.947 ----- 0.464 1.274 ----- 0.348 RESID 139 (I): -2.192 0.409 ----- 0.363 -0.436 0.408 RESID 140 (P): ----- 0.131 -0.734 -0.104 0.510 ----- RESID 141 (Y): 1.617 0.941 0.394 -2.292 -0.189 -0.023 RESID 142 (I): 4.378 -0.295 -1.053 -0.208 -0.152 -0.257 RESID 143 (E): 1.961 0.285 0.622 0.220 -1.536 -0.733 RESID 144 (T): 0.888 -0.144 3.226 -0.052 2.233 0.785 RESID 145 (S): -0.085 -0.219 2.117 0.292 -1.820 0.832 RESID 146 (A): 6.014 -0.015 -1.855 -0.193 0.227 0.853 RESID 147 (K): -0.687 -1.762 -0.699 -0.620 1.732 -1.098 RESID 148 (T): -1.331 -0.116 1.772 -0.970 0.613 -0.008 RESID 149 (R): -1.130 -0.442 1.471 2.802 2.254 -0.160 RESID 150 (Q): 4.816 -0.402 0.943 2.322 -2.272 0.236 RESID 151 (G): 1.920 ----- -1.219 0.350 ----- -0.103 RESID 152 (V): 2.091 -0.293 -0.838 2.886 -0.202 -0.934 RESID 153 (E): 0.057 -0.661 -1.270 0.527 0.074 -0.484 RESID 154 (D): -2.378 -0.315 1.386 -0.281 -0.404 -0.030 RESID 155 (A): 3.846 -0.225 -1.955 1.656 -0.887 1.240 RESID 156 (F): -3.789 -0.197 0.141 1.629 1.094 0.058 RESID 157 (Y): 2.847 0.166 0.770 -1.921 -2.339 1.029 RESID 158 (T): 2.019 -0.075 -0.880 1.133 -0.320 0.443 RESID 159 (L): 0.792 -0.154 -0.588 -0.120 -1.450 -0.424 RESID 160 (V): 1.297 -0.273 -0.698 1.069 0.156 0.086 RESID 161 (R): 0.767 -0.133 0.376 1.064 -0.475 0.341 RESID 162 (E): -0.867 -0.104 0.721 -0.231 1.087 0.608 RESID 163 (I): 3.256 -0.220 0.452 0.752 0.382 0.016 RESID 164 (R): 0.114 0.099 -0.834 -0.269 0.997 0.269 RESID 165 (Q): 0.820 0.194 -1.517 -1.636 0.064 -0.239 DATA CS_STAT_INFO N RMS: 2.856 ppm Count: 161 Average Difference: -1.465 +/- 2.459 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 175 Average Difference: -0.019 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 1.128 ppm Count: 161 Average Difference: 0.150 +/- 1.121 ppm DATA CS_STAT_INFO CA RMS: 1.095 ppm Count: 163 Average Difference: -0.028 +/- 1.098 ppm DATA CS_STAT_INFO CB RMS: 1.198 ppm Count: 153 Average Difference: -0.143 +/- 1.194 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 161 Average Difference: -0.146 +/- 0.521 ppm