For BMRB entry 18167: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 20 (P): HA 4.472 4.472 4.624 -0.152 RESID 20 (P): C 177.006 177.006 176.631 0.375 RESID 20 (P): CA 63.040 63.040 62.689 0.351 RESID 20 (P): CB 32.064 32.064 30.892 1.172 RESID 21 (L): N 122.423 122.423 120.067 2.356 RESID 21 (L): HA 4.341 4.341 4.041 0.300 RESID 21 (L): C 177.928 177.928 178.068 -0.140 RESID 21 (L): CA 55.318 55.318 55.590 -0.272 RESID 21 (L): CB 42.266 42.266 41.491 0.775 RESID 21 (L): H 8.551 8.551 7.808 0.743 RESID 22 (G): N 109.759 109.759 107.754 2.005 RESID 22 (G): C 174.309 174.309 173.524 0.785 RESID 22 (G): CA 45.230 45.230 44.645 0.585 RESID 22 (G): H 8.423 8.423 8.037 0.386 RESID 23 (S): N 115.538 115.538 115.233 0.305 RESID 23 (S): HA 4.488 4.488 4.657 -0.169 RESID 23 (S): C 174.841 174.841 173.854 0.987 RESID 23 (S): CA 58.329 58.329 57.894 0.435 RESID 23 (S): CB 63.957 63.957 64.657 -0.700 RESID 23 (S): H 8.233 8.233 8.261 -0.028 RESID 24 (C): N 120.699 120.699 123.648 -2.949 RESID 24 (C): HA 4.542 4.542 4.781 -0.239 RESID 24 (C): C 175.079 175.079 174.654 0.425 RESID 24 (C): CA 58.717 58.717 58.675 0.042 RESID 24 (C): CB 27.969 27.969 26.529 1.440 RESID 24 (C): H 8.493 8.493 8.530 -0.037 RESID 25 (G): N 110.895 110.895 112.816 -1.921 RESID 25 (G): C 174.402 174.402 174.151 0.251 RESID 25 (G): CA 45.478 45.478 45.448 0.030 RESID 25 (G): H 8.449 8.449 8.266 0.183 RESID 26 (G): N 108.733 108.733 108.701 0.032 RESID 26 (G): C 174.113 174.113 174.648 -0.535 RESID 26 (G): CA 45.180 45.180 44.955 0.225 RESID 26 (G): H 8.236 8.236 8.460 -0.224 RESID 27 (V): N 118.903 118.903 119.650 -0.747 RESID 27 (V): HA 4.124 4.124 3.870 0.254 RESID 27 (V): C 176.630 176.630 176.578 0.052 RESID 27 (V): CA 62.385 62.385 63.156 -0.771 RESID 27 (V): CB 32.521 32.521 32.223 0.298 RESID 27 (V): H 8.019 8.019 7.754 0.265 RESID 28 (G): N 112.317 112.317 108.150 4.167 RESID 28 (G): C 174.378 174.378 173.704 0.674 RESID 28 (G): CA 45.346 45.346 45.033 0.313 RESID 28 (G): H 8.483 8.483 7.989 0.494 RESID 29 (I): N 119.788 119.788 117.499 2.289 RESID 29 (I): HA 4.081 4.081 4.506 -0.425 RESID 29 (I): C 176.168 176.168 175.312 0.856 RESID 29 (I): CA 61.412 61.412 58.608 2.804 RESID 29 (I): CB 38.557 38.557 41.523 -2.966 RESID 29 (I): H 7.948 7.948 7.722 0.226 RESID 30 (A): N 126.009 126.009 125.669 0.340 RESID 30 (A): HA 4.288 4.288 4.374 -0.086 RESID 30 (A): C 177.504 177.504 176.172 1.332 RESID 30 (A): CA 52.865 52.865 53.132 -0.267 RESID 30 (A): CB 18.966 18.966 17.569 1.397 RESID 30 (A): H 8.247 8.247 8.541 -0.294 RESID 31 (S): N 113.949 113.949 116.499 -2.550 RESID 31 (S): HA 4.392 4.392 4.516 -0.124 RESID 31 (S): C 173.644 173.644 172.454 1.190 RESID 31 (S): CA 58.329 58.329 57.568 0.761 RESID 31 (S): CB 63.609 63.609 63.974 -0.364 RESID 31 (S): H 8.045 8.045 8.565 -0.520 RESID 32 (L): N 122.240 122.240 121.302 0.938 RESID 32 (L): HA 4.545 4.545 4.200 0.345 RESID 32 (L): C 176.001 176.001 176.560 -0.559 RESID 32 (L): CA 53.877 53.877 54.854 -0.977 RESID 32 (L): CB 44.245 44.245 42.444 1.802 RESID 32 (L): H 7.749 7.749 8.033 -0.284 RESID 33 (Q): N 120.685 120.685 120.828 -0.143 RESID 33 (Q): HA 4.382 4.382 4.516 -0.134 RESID 33 (Q): C 172.944 172.944 174.022 -1.078 RESID 33 (Q): CA 53.461 53.461 53.820 -0.359 RESID 33 (Q): CB 30.743 30.743 31.757 -1.014 RESID 33 (Q): H 8.780 8.780 8.351 0.429 RESID 34 (R): N 120.341 120.341 122.452 -2.111 RESID 34 (R): HA 4.904 4.904 4.544 0.360 RESID 34 (R): C 175.846 175.846 175.000 0.846 RESID 34 (R): CA 55.701 55.701 55.453 0.248 RESID 34 (R): CB 32.742 32.742 32.290 0.452 RESID 34 (R): H 8.274 8.274 8.518 -0.244 RESID 35 (Y): N 128.733 128.733 127.922 0.811 RESID 35 (Y): HA 4.558 4.558 4.697 -0.139 RESID 35 (Y): C 173.307 173.307 172.974 0.333 RESID 35 (Y): CA 57.733 57.733 57.692 0.041 RESID 35 (Y): CB 41.583 41.583 41.626 -0.043 RESID 35 (Y): H 9.104 9.104 8.441 0.663 RESID 36 (S): N 119.150 119.150 121.305 -2.155 RESID 36 (S): HA 4.786 4.786 4.937 -0.151 RESID 36 (S): C 172.002 172.002 172.337 -0.335 RESID 36 (S): CA 56.341 56.341 56.679 -0.339 RESID 36 (S): CB 65.327 65.327 66.472 -1.145 RESID 36 (S): H 7.398 7.398 7.913 -0.515 RESID 37 (D): N 124.935 124.935 122.580 2.355 RESID 37 (D): HA 4.671 4.671 4.962 -0.291 RESID 37 (D): C 176.089 176.089 176.426 -0.337 RESID 37 (D): CA 52.809 52.809 53.473 -0.664 RESID 37 (D): CB 42.465 42.465 43.224 -0.759 RESID 37 (D): H 8.607 8.607 8.472 0.135 RESID 38 (T): N 117.032 117.032 120.679 -3.647 RESID 38 (T): HA 4.316 4.316 3.877 0.439 RESID 38 (T): C 175.794 175.794 175.509 0.285 RESID 38 (T): CA 63.123 63.123 65.468 -2.345 RESID 38 (T): CB 68.905 68.905 69.123 -0.218 RESID 38 (T): H 8.470 8.470 8.542 -0.072 RESID 39 (K): N 124.893 124.893 120.350 4.543 RESID 39 (K): HA 4.189 4.189 4.038 0.151 RESID 39 (K): C 177.678 177.678 177.510 0.168 RESID 39 (K): CA 58.795 58.795 59.064 -0.269 RESID 39 (K): CB 31.668 31.668 32.418 -0.750 RESID 39 (K): H 8.201 8.201 7.757 0.444 RESID 40 (D): N 118.183 118.183 116.521 1.662 RESID 40 (D): HA 4.821 4.821 4.509 0.312 RESID 40 (D): C 176.752 176.752 177.044 -0.292 RESID 40 (D): CA 54.879 54.879 54.102 0.777 RESID 40 (D): CB 41.869 41.869 40.859 1.010 RESID 40 (D): H 8.480 8.480 8.139 0.341 RESID 41 (G): N 108.978 108.978 108.277 0.701 RESID 41 (G): C 172.396 172.396 173.177 -0.781 RESID 41 (G): CA 47.116 47.116 45.372 1.744 RESID 41 (G): H 7.421 7.421 8.371 -0.950 RESID 42 (Y): N 112.046 112.046 116.118 -4.072 RESID 42 (Y): HA 5.394 5.394 5.855 -0.461 RESID 42 (Y): C 173.028 173.028 172.983 0.045 RESID 42 (Y): CA 55.832 55.832 54.387 1.445 RESID 42 (Y): CB 41.854 41.854 41.489 0.365 RESID 42 (Y): H 7.506 7.506 7.798 -0.292 RESID 43 (E): N 117.470 117.470 120.348 -2.878 RESID 43 (E): HA 5.468 5.468 5.169 0.299 RESID 43 (E): C 173.311 173.311 174.464 -1.153 RESID 43 (E): CA 54.231 54.231 55.022 -0.791 RESID 43 (E): CB 33.625 33.625 33.970 -0.345 RESID 43 (E): H 8.934 8.934 8.880 0.054 RESID 44 (F): N 112.795 112.795 117.664 -4.869 RESID 44 (F): HA 4.842 4.842 5.248 -0.406 RESID 44 (F): C 172.776 172.776 173.271 -0.495 RESID 44 (F): CA 56.616 56.616 56.891 -0.275 RESID 44 (F): CB 40.449 40.449 41.508 -1.059 RESID 44 (F): H 8.532 8.532 8.394 0.138 RESID 45 (L): N 119.784 119.784 121.504 -1.720 RESID 45 (L): HA 5.520 5.520 5.367 0.153 RESID 45 (L): C 174.965 174.965 176.526 -1.561 RESID 45 (L): CA 52.774 52.774 53.967 -1.193 RESID 45 (L): CB 44.650 44.650 43.596 1.054 RESID 45 (L): H 9.241 9.241 8.699 0.542 RESID 46 (Y): N 113.008 113.008 118.099 -5.091 RESID 46 (Y): HA 4.913 4.913 4.849 0.064 RESID 46 (Y): C 171.354 171.354 172.090 -0.736 RESID 46 (Y): CA 54.757 54.757 54.646 0.111 RESID 46 (Y): CB 38.147 38.147 39.107 -0.960 RESID 46 (Y): H 8.951 8.951 8.540 0.411 RESID 47 (P): HA 4.007 4.007 4.060 -0.053 RESID 47 (P): C 176.165 176.165 176.027 0.138 RESID 47 (P): CA 63.318 63.318 62.350 0.968 RESID 47 (P): CB 31.340 31.340 32.586 -1.246 RESID 48 (N): N 119.923 119.923 119.681 0.242 RESID 48 (N): HA 4.263 4.263 4.290 -0.027 RESID 48 (N): C 176.347 176.347 176.403 -0.056 RESID 48 (N): CA 55.201 55.201 53.289 1.911 RESID 48 (N): CB 38.588 38.588 37.862 0.726 RESID 48 (N): H 8.163 8.163 7.840 0.323 RESID 49 (G): N 111.442 111.442 106.361 5.081 RESID 49 (G): C 174.985 174.985 174.392 0.593 RESID 49 (G): CA 45.392 45.392 45.274 0.118 RESID 49 (G): H 8.702 8.702 8.663 0.039 RESID 50 (W): N 122.100 122.100 120.853 1.247 RESID 50 (W): HA 5.342 5.342 5.264 0.078 RESID 50 (W): C 176.370 176.370 177.421 -1.051 RESID 50 (W): CA 57.293 57.293 56.502 0.791 RESID 50 (W): CB 30.104 30.104 30.211 -0.107 RESID 50 (W): H 8.008 8.008 7.661 0.347 RESID 51 (I): N 117.163 117.163 119.448 -2.285 RESID 51 (I): HA 4.955 4.955 4.858 0.097 RESID 51 (I): C 175.549 175.549 174.878 0.671 RESID 51 (I): CA 59.228 59.228 59.809 -0.581 RESID 51 (I): CB 42.089 42.089 41.230 0.859 RESID 51 (I): H 9.249 9.249 8.911 0.338 RESID 52 (G): N 111.812 111.812 111.286 0.526 RESID 52 (G): C 173.956 173.956 174.041 -0.085 RESID 52 (G): CA 45.404 45.404 43.962 1.442 RESID 52 (G): H 8.787 8.787 8.397 0.390 RESID 53 (V): N 122.174 122.174 124.979 -2.805 RESID 53 (V): HA 4.144 4.144 4.183 -0.039 RESID 53 (V): C 174.921 174.921 175.326 -0.405 RESID 53 (V): CA 60.657 60.657 60.483 0.174 RESID 53 (V): CB 34.040 34.040 33.724 0.316 RESID 53 (V): H 7.763 7.763 8.089 -0.326 RESID 54 (D): N 125.424 125.424 126.145 -0.721 RESID 54 (D): HA 4.589 4.589 4.615 -0.026 RESID 54 (D): C 176.890 176.890 176.002 0.888 RESID 54 (D): CA 54.450 54.450 54.776 -0.326 RESID 54 (D): CB 41.173 41.173 40.952 0.222 RESID 54 (D): H 8.425 8.425 8.551 -0.126 RESID 55 (V): N 120.335 120.335 118.751 1.584 RESID 55 (V): HA 4.168 4.168 4.441 -0.273 RESID 55 (V): C 176.785 176.785 175.193 1.592 RESID 55 (V): CA 61.919 61.919 61.280 0.639 RESID 55 (V): CB 31.790 31.790 32.205 -0.415 RESID 55 (V): H 8.215 8.215 8.346 -0.131 RESID 56 (K): N 124.881 124.881 121.138 3.743 RESID 56 (K): HA 4.202 4.202 4.171 0.031 RESID 56 (K): C 177.828 177.828 177.705 0.123 RESID 56 (K): CA 58.003 58.003 57.748 0.255 RESID 56 (K): CB 31.637 31.637 32.048 -0.411 RESID 56 (K): H 8.331 8.331 7.808 0.523 RESID 57 (G): N 111.152 111.152 111.973 -0.821 RESID 57 (G): C 174.253 174.253 174.055 0.198 RESID 57 (G): CA 45.360 45.360 44.781 0.579 RESID 57 (G): H 8.651 8.651 8.978 -0.327 RESID 58 (A): N 123.085 123.085 122.431 0.654 RESID 58 (A): HA 4.383 4.383 4.399 -0.016 RESID 58 (A): C 177.125 177.125 176.867 0.258 RESID 58 (A): CA 52.354 52.354 51.341 1.013 RESID 58 (A): CB 19.617 19.617 19.763 -0.146 RESID 58 (A): H 7.839 7.839 7.602 0.237 RESID 59 (S): N 115.088 115.088 115.765 -0.677 RESID 59 (S): HA 4.688 4.688 4.380 0.308 RESID 59 (S): C 171.885 171.885 173.045 -1.160 RESID 59 (S): CA 56.951 56.951 58.097 -1.146 RESID 59 (S): CB 63.123 63.123 63.103 0.020 RESID 59 (S): H 8.186 8.186 8.287 -0.101 RESID 60 (P): HA 4.349 4.349 4.208 0.141 RESID 60 (P): C 177.660 177.660 177.666 -0.006 RESID 60 (P): CA 64.225 64.225 64.368 -0.143 RESID 60 (P): CB 31.541 31.541 31.729 -0.188 RESID 61 (G): N 111.997 111.997 110.598 1.399 RESID 61 (G): C 174.070 174.070 174.204 -0.134 RESID 61 (G): CA 45.614 45.614 44.970 0.644 RESID 61 (G): H 8.730 8.730 8.514 0.216 RESID 62 (V): N 120.539 120.539 122.292 -1.753 RESID 62 (V): HA 4.277 4.277 3.775 0.502 RESID 62 (V): C 175.277 175.277 174.959 0.318 RESID 62 (V): CA 62.927 62.927 64.448 -1.521 RESID 62 (V): CB 31.555 31.555 30.903 0.652 RESID 62 (V): H 7.573 7.573 7.851 -0.278 RESID 63 (D): N 128.619 128.619 127.886 0.733 RESID 63 (D): HA 4.907 4.907 4.894 0.013 RESID 63 (D): C 176.177 176.177 175.443 0.734 RESID 63 (D): CA 55.855 55.855 55.170 0.685 RESID 63 (D): CB 44.275 44.275 43.596 0.679 RESID 63 (D): H 9.084 9.084 8.220 0.864 RESID 64 (V): N 115.687 115.687 117.329 -1.642 RESID 64 (V): HA 4.310 4.310 4.315 -0.005 RESID 64 (V): C 172.853 172.853 173.554 -0.701 RESID 64 (V): CA 61.171 61.171 60.287 0.884 RESID 64 (V): CB 35.908 35.908 35.581 0.327 RESID 64 (V): H 7.314 7.314 7.472 -0.158 RESID 65 (V): N 124.933 124.933 122.793 2.140 RESID 65 (V): HA 5.056 5.056 4.454 0.602 RESID 65 (V): C 175.266 175.266 173.235 2.031 RESID 65 (V): CA 61.082 61.082 60.368 0.714 RESID 65 (V): CB 36.667 36.667 35.678 0.989 RESID 65 (V): H 8.146 8.146 7.813 0.333 RESID 66 (F): N 122.916 122.916 127.588 -4.672 RESID 66 (F): HA 5.491 5.491 5.203 0.288 RESID 66 (F): C 174.371 174.371 174.201 0.170 RESID 66 (F): CA 56.529 56.529 56.509 0.020 RESID 66 (F): CB 44.159 44.159 42.410 1.749 RESID 66 (F): H 8.469 8.469 8.993 -0.524 RESID 67 (R): N 116.381 116.381 122.345 -5.964 RESID 67 (R): HA 4.505 4.505 4.542 -0.037 RESID 67 (R): C 173.455 173.455 173.689 -0.234 RESID 67 (R): CA 53.834 53.834 54.575 -0.741 RESID 67 (R): CB 34.898 34.898 34.550 0.348 RESID 67 (R): H 9.271 9.271 8.784 0.487 RESID 68 (D): N 121.066 121.066 125.732 -4.666 RESID 68 (D): HA 4.051 4.051 4.305 -0.254 RESID 68 (D): C 176.670 176.670 175.585 1.085 RESID 68 (D): CA 54.616 54.616 52.926 1.690 RESID 68 (D): CB 42.901 42.901 41.840 1.062 RESID 68 (D): H 7.165 7.165 8.115 -0.950 RESID 69 (L): N 124.078 124.078 126.830 -2.752 RESID 69 (L): HA 4.025 4.025 4.134 -0.109 RESID 69 (L): C 177.463 177.463 178.019 -0.556 RESID 69 (L): CA 57.408 57.408 57.141 0.268 RESID 69 (L): CB 43.149 43.149 42.516 0.633 RESID 69 (L): H 8.314 8.314 7.883 0.431 RESID 70 (I): N 118.341 118.341 117.123 1.218 RESID 70 (I): HA 4.073 4.073 3.900 0.173 RESID 70 (I): C 177.093 177.093 176.375 0.718 RESID 70 (I): CA 61.858 61.858 64.139 -2.281 RESID 70 (I): CB 38.620 38.620 38.232 0.388 RESID 70 (I): H 8.178 8.178 7.696 0.482 RESID 71 (E): N 122.254 122.254 116.930 5.324 RESID 71 (E): HA 4.384 4.384 4.508 -0.124 RESID 71 (E): C 176.084 176.084 176.112 -0.028 RESID 71 (E): CA 54.808 54.808 55.184 -0.376 RESID 71 (E): CB 28.758 28.758 29.932 -1.174 RESID 71 (E): H 8.974 8.974 8.425 0.549 RESID 72 (R): N 121.414 121.414 122.743 -1.329 RESID 72 (R): HA 3.982 3.982 4.065 -0.083 RESID 72 (R): C 176.478 176.478 176.699 -0.221 RESID 72 (R): CA 58.240 58.240 58.855 -0.615 RESID 72 (R): CB 29.964 29.964 30.384 -0.420 RESID 72 (R): H 8.052 8.052 8.536 -0.484 RESID 73 (D): N 117.425 117.425 117.115 0.310 RESID 73 (D): HA 4.451 4.451 4.555 -0.104 RESID 73 (D): C 173.783 173.783 176.064 -2.281 RESID 73 (D): CA 55.074 55.074 55.667 -0.593 RESID 73 (D): CB 40.742 40.742 40.732 0.010 RESID 73 (D): H 8.455 8.455 8.418 0.037 RESID 74 (E): N 124.050 124.050 120.358 3.692 RESID 74 (E): HA 5.499 5.499 4.379 1.120 RESID 74 (E): C 174.110 174.110 175.013 -0.903 RESID 74 (E): CA 56.478 56.478 56.518 -0.040 RESID 74 (E): CB 32.446 32.446 30.457 1.988 RESID 74 (E): H 7.773 7.773 7.561 0.212 RESID 75 (N): N 119.794 119.794 123.915 -4.121 RESID 75 (N): HA 4.763 4.763 4.908 -0.145 RESID 75 (N): C 171.893 171.893 173.063 -1.170 RESID 75 (N): CA 52.963 52.963 52.608 0.355 RESID 75 (N): CB 42.369 42.369 42.489 -0.120 RESID 75 (N): H 8.891 8.891 8.263 0.628 RESID 76 (L): N 116.438 116.438 123.438 -7.000 RESID 76 (L): HA 5.341 5.341 5.122 0.219 RESID 76 (L): C 174.630 174.630 174.360 0.270 RESID 76 (L): CA 52.828 52.828 53.772 -0.944 RESID 76 (L): CB 45.879 45.879 46.280 -0.401 RESID 76 (L): H 9.166 9.166 8.595 0.571 RESID 77 (S): N 114.543 114.543 118.988 -4.445 RESID 77 (S): HA 5.432 5.432 4.900 0.532 RESID 77 (S): C 172.602 172.602 172.526 0.076 RESID 77 (S): CA 56.593 56.593 56.976 -0.383 RESID 77 (S): CB 66.720 66.720 65.437 1.283 RESID 77 (S): H 8.352 8.352 9.184 -0.832 RESID 78 (V): N 122.017 122.017 125.463 -3.446 RESID 78 (V): HA 4.969 4.969 4.359 0.610 RESID 78 (V): C 174.861 174.861 174.418 0.443 RESID 78 (V): CA 61.184 61.184 60.733 0.451 RESID 78 (V): CB 33.312 33.312 33.374 -0.062 RESID 78 (V): H 8.306 8.306 8.401 -0.095 RESID 79 (I): N 128.458 128.458 128.101 0.357 RESID 79 (I): HA 4.721 4.721 4.569 0.152 RESID 79 (I): C 175.639 175.639 174.363 1.276 RESID 79 (I): CA 60.244 60.244 60.625 -0.381 RESID 79 (I): CB 41.286 41.286 40.009 1.277 RESID 79 (I): H 9.193 9.193 7.752 1.441 RESID 80 (I): N 129.957 129.957 127.028 2.929 RESID 80 (I): HA 5.042 5.042 4.981 0.061 RESID 80 (I): C 175.727 175.727 174.835 0.892 RESID 80 (I): CA 60.158 60.158 59.625 0.533 RESID 80 (I): CB 39.777 39.777 40.822 -1.045 RESID 80 (I): H 9.140 9.140 8.818 0.322 RESID 81 (S): N 122.084 122.084 119.579 2.505 RESID 81 (S): HA 4.878 4.878 4.666 0.212 RESID 81 (S): C 172.933 172.933 172.073 0.860 RESID 81 (S): CA 56.689 56.689 56.696 -0.007 RESID 81 (S): CB 65.862 65.862 66.001 -0.140 RESID 81 (S): H 9.079 9.079 8.780 0.299 RESID 82 (E): N 121.983 121.983 122.772 -0.789 RESID 82 (E): HA 4.592 4.592 4.881 -0.289 RESID 82 (E): C 176.501 176.501 176.314 0.187 RESID 82 (E): CA 56.841 56.841 54.311 2.530 RESID 82 (E): CB 30.510 30.510 30.604 -0.094 RESID 82 (E): H 8.664 8.664 8.401 0.263 RESID 83 (I): N 121.194 121.194 121.529 -0.335 RESID 83 (I): HA 4.577 4.577 4.562 0.015 RESID 83 (I): C 173.233 173.233 174.090 -0.857 RESID 83 (I): CA 58.798 58.798 58.331 0.467 RESID 83 (I): CB 39.488 39.488 37.674 1.814 RESID 83 (I): H 8.271 8.271 7.840 0.431 RESID 84 (P): HA 4.451 4.451 4.483 -0.032 RESID 84 (P): C 177.697 177.697 176.934 0.763 RESID 84 (P): CA 63.197 63.197 62.529 0.668 RESID 84 (P): CB 32.065 32.065 32.540 -0.475 RESID 85 (S): N 116.018 116.018 117.418 -1.400 RESID 85 (S): HA 4.149 4.149 4.177 -0.028 RESID 85 (S): C 174.387 174.387 175.014 -0.627 RESID 85 (S): CA 60.348 60.348 60.308 0.040 RESID 85 (S): CB 63.402 63.402 63.276 0.126 RESID 85 (S): H 8.465 8.465 8.631 -0.166 RESID 86 (D): N 118.568 118.568 118.818 -0.250 RESID 86 (D): HA 4.558 4.558 4.582 -0.024 RESID 86 (D): C 175.732 175.732 175.971 -0.239 RESID 86 (D): CA 53.810 53.810 55.290 -1.480 RESID 86 (D): CB 40.218 40.218 40.910 -0.692 RESID 86 (D): H 8.531 8.531 8.432 0.099 RESID 87 (K): N 119.225 119.225 117.483 1.742 RESID 87 (K): HA 4.682 4.682 4.736 -0.054 RESID 87 (K): C 175.814 175.814 175.302 0.512 RESID 87 (K): CA 54.861 54.861 55.258 -0.397 RESID 87 (K): CB 33.706 33.706 35.673 -1.967 RESID 87 (K): H 7.653 7.653 7.448 0.205 RESID 88 (T): N 113.175 113.175 114.833 -1.658 RESID 88 (T): HA 4.529 4.529 4.537 -0.008 RESID 88 (T): C 175.278 175.278 175.640 -0.362 RESID 88 (T): CA 60.699 60.699 59.551 1.148 RESID 88 (T): CB 70.710 70.710 71.585 -0.875 RESID 88 (T): H 8.608 8.608 7.932 0.676 RESID 89 (L): N 121.978 121.978 122.003 -0.025 RESID 89 (L): HA 3.937 3.937 3.991 -0.054 RESID 89 (L): C 177.698 177.698 177.821 -0.123 RESID 89 (L): CA 57.764 57.764 58.206 -0.442 RESID 89 (L): CB 42.495 42.495 41.934 0.561 RESID 89 (L): H 7.998 7.998 8.943 -0.945 RESID 90 (T): N 106.680 106.680 109.780 -3.100 RESID 90 (T): HA 4.221 4.221 4.121 0.100 RESID 90 (T): C 176.248 176.248 175.495 0.753 RESID 90 (T): CA 63.648 63.648 64.751 -1.103 RESID 90 (T): CB 68.620 68.620 68.433 0.187 RESID 90 (T): H 7.798 7.798 7.551 0.247 RESID 91 (D): N 120.626 120.626 120.826 -0.200 RESID 91 (D): HA 4.610 4.610 4.560 0.050 RESID 91 (D): C 177.133 177.133 177.704 -0.571 RESID 91 (D): CA 55.601 55.601 55.678 -0.077 RESID 91 (D): CB 41.673 41.673 40.632 1.041 RESID 91 (D): H 7.805 7.805 8.274 -0.469 RESID 92 (L): N 120.238 120.238 119.604 0.634 RESID 92 (L): HA 4.221 4.221 4.017 0.204 RESID 92 (L): C 176.907 176.907 177.085 -0.178 RESID 92 (L): CA 55.643 55.643 57.060 -1.417 RESID 92 (L): CB 41.324 41.324 42.680 -1.356 RESID 92 (L): H 8.182 8.182 8.188 -0.006 RESID 93 (G): N 105.772 105.772 102.876 2.896 RESID 93 (G): C 173.853 173.853 171.919 1.934 RESID 93 (G): CA 44.028 44.028 44.548 -0.520 RESID 93 (G): H 7.713 7.713 7.412 0.301 RESID 94 (T): N 111.354 111.354 109.775 1.579 RESID 94 (T): HA 4.426 4.426 4.811 -0.385 RESID 94 (T): C 174.396 174.396 175.976 -1.580 RESID 94 (T): CA 61.220 61.220 59.666 1.554 RESID 94 (T): CB 71.400 71.400 72.011 -0.611 RESID 94 (T): H 8.842 8.842 8.277 0.565 RESID 95 (A): N 122.586 122.586 123.968 -1.382 RESID 95 (A): HA 3.326 3.326 3.970 -0.644 RESID 95 (A): C 179.120 179.120 179.644 -0.524 RESID 95 (A): CA 55.624 55.624 55.594 0.030 RESID 95 (A): CB 16.979 16.979 17.697 -0.718 RESID 95 (A): H 8.861 8.861 8.991 -0.130 RESID 96 (T): N 110.298 110.298 114.405 -4.107 RESID 96 (T): HA 3.479 3.479 3.989 -0.510 RESID 96 (T): C 175.297 175.297 176.653 -1.356 RESID 96 (T): CA 66.314 66.314 66.803 -0.489 RESID 96 (T): CB 68.335 68.335 68.460 -0.125 RESID 96 (T): H 7.757 7.757 7.689 0.068 RESID 97 (D): N 122.829 122.829 122.295 0.534 RESID 97 (D): HA 4.412 4.412 4.625 -0.213 RESID 97 (D): C 179.693 179.693 178.689 1.004 RESID 97 (D): CA 57.994 57.994 57.321 0.673 RESID 97 (D): CB 40.531 40.531 40.856 -0.326 RESID 97 (D): H 7.448 7.448 8.052 -0.604 RESID 98 (V): N 121.175 121.175 119.458 1.717 RESID 98 (V): HA 3.482 3.482 3.733 -0.251 RESID 98 (V): C 178.667 178.667 178.162 0.505 RESID 98 (V): CA 66.557 66.557 66.272 0.285 RESID 98 (V): CB 31.508 31.508 31.723 -0.215 RESID 98 (V): H 8.390 8.390 8.773 -0.383 RESID 99 (G): N 108.920 108.920 108.090 0.830 RESID 99 (G): C 175.133 175.133 176.085 -0.952 RESID 99 (G): CA 49.050 49.050 47.381 1.669 RESID 99 (G): H 8.630 8.630 7.901 0.729 RESID 100 (Y): N 121.598 121.598 122.066 -0.468 RESID 100 (Y): HA 4.328 4.328 4.344 -0.016 RESID 100 (Y): C 179.383 179.383 178.533 0.850 RESID 100 (Y): CA 61.739 61.739 61.455 0.284 RESID 100 (Y): CB 37.099 37.099 38.224 -1.125 RESID 100 (Y): H 8.880 8.880 7.903 0.977 RESID 101 (R): N 121.436 121.436 119.073 2.363 RESID 101 (R): HA 4.087 4.087 4.033 0.054 RESID 101 (R): C 178.906 178.906 178.979 -0.073 RESID 101 (R): CA 59.547 59.547 58.981 0.566 RESID 101 (R): CB 29.623 29.623 29.682 -0.059 RESID 101 (R): H 8.102 8.102 8.179 -0.077 RESID 102 (F): N 121.581 121.581 122.825 -1.244 RESID 102 (F): HA 4.387 4.387 4.251 0.136 RESID 102 (F): C 177.731 177.731 177.059 0.672 RESID 102 (F): CA 60.006 60.006 61.147 -1.141 RESID 102 (F): CB 38.241 38.241 38.951 -0.710 RESID 102 (F): H 8.511 8.511 8.744 -0.233 RESID 103 (M): N 117.909 117.909 117.966 -0.057 RESID 103 (M): HA 3.850 3.850 3.824 0.026 RESID 103 (M): C 178.063 178.063 178.338 -0.275 RESID 103 (M): CA 57.352 57.352 57.539 -0.187 RESID 103 (M): CB 33.654 33.654 31.170 2.484 RESID 103 (M): H 8.350 8.350 7.713 0.637 RESID 104 (K): N 118.874 118.874 120.210 -1.336 RESID 104 (K): HA 4.004 4.004 3.937 0.067 RESID 104 (K): C 177.910 177.910 179.027 -1.117 RESID 104 (K): CA 59.448 59.448 59.822 -0.373 RESID 104 (K): CB 31.685 31.685 32.327 -0.642 RESID 104 (K): H 7.578 7.578 7.783 -0.205 RESID 105 (T): N 114.567 114.567 115.727 -1.160 RESID 105 (T): HA 3.949 3.949 3.973 -0.024 RESID 105 (T): C 176.912 176.912 176.480 0.432 RESID 105 (T): CA 66.108 66.108 66.554 -0.446 RESID 105 (T): CB 68.909 68.909 68.498 0.411 RESID 105 (T): H 7.667 7.667 7.724 -0.057 RESID 106 (V): N 122.160 122.160 120.501 1.659 RESID 106 (V): HA 3.491 3.491 3.535 -0.044 RESID 106 (V): C 178.950 178.950 178.298 0.652 RESID 106 (V): CA 65.824 65.824 65.816 0.008 RESID 106 (V): CB 31.509 31.509 31.040 0.469 RESID 106 (V): H 7.600 7.600 7.955 -0.355 RESID 107 (N): N 120.741 120.741 119.018 1.723 RESID 107 (N): HA 4.490 4.490 4.343 0.147 RESID 107 (N): C 178.483 178.483 176.920 1.563 RESID 107 (N): CA 55.942 55.942 55.639 0.303 RESID 107 (N): CB 37.890 37.890 37.585 0.305 RESID 107 (N): H 8.501 8.501 8.443 0.058 RESID 108 (D): N 121.211 121.211 120.082 1.129 RESID 108 (D): HA 4.480 4.480 4.345 0.135 RESID 108 (D): C 177.598 177.598 177.136 0.462 RESID 108 (D): CA 56.367 56.367 56.844 -0.477 RESID 108 (D): CB 40.242 40.242 40.648 -0.406 RESID 108 (D): H 8.824 8.824 8.219 0.605 RESID 109 (A): N 121.181 121.181 116.734 4.447 RESID 109 (A): HA 4.392 4.392 4.370 0.022 RESID 109 (A): C 177.936 177.936 177.114 0.822 RESID 109 (A): CA 52.692 52.692 52.413 0.279 RESID 109 (A): CB 18.889 18.889 20.023 -1.134 RESID 109 (A): H 7.507 7.507 7.402 0.105 RESID 110 (S): N 113.785 113.785 113.332 0.453 RESID 110 (S): HA 4.537 4.537 4.655 -0.118 RESID 110 (S): C 174.252 174.252 175.387 -1.135 RESID 110 (S): CA 58.565 58.565 57.491 1.074 RESID 110 (S): CB 64.795 64.795 63.515 1.280 RESID 110 (S): H 7.611 7.611 7.344 0.267 RESID 111 (Q): N 119.994 119.994 118.873 1.121 RESID 111 (Q): HA 4.423 4.423 4.316 0.107 RESID 111 (Q): C 176.441 176.441 177.153 -0.712 RESID 111 (Q): CA 55.792 55.792 56.836 -1.044 RESID 111 (Q): CB 28.843 28.843 28.639 0.204 RESID 111 (Q): H 8.414 8.414 8.094 0.320 RESID 112 (G): N 107.948 107.948 110.553 -2.605 RESID 112 (G): C 174.406 174.406 174.607 -0.201 RESID 112 (G): CA 45.942 45.942 46.178 -0.235 RESID 112 (G): H 8.467 8.467 8.575 -0.108 RESID 113 (D): N 119.500 119.500 119.010 0.490 RESID 113 (D): HA 4.556 4.556 4.820 -0.264 RESID 113 (D): C 175.438 175.438 176.071 -0.633 RESID 113 (D): CA 54.680 54.680 54.515 0.165 RESID 113 (D): CB 40.194 40.194 41.840 -1.646 RESID 113 (D): H 8.423 8.423 8.485 -0.062 RESID 114 (R): N 118.992 118.992 120.319 -1.327 RESID 114 (R): HA 5.061 5.061 4.777 0.284 RESID 114 (R): C 175.699 175.699 174.995 0.704 RESID 114 (R): CA 55.043 55.043 55.966 -0.923 RESID 114 (R): CB 32.640 32.640 31.584 1.056 RESID 114 (R): H 7.507 7.507 8.139 -0.632 RESID 115 (Q): N 121.149 121.149 118.851 2.298 RESID 115 (Q): HA 4.669 4.669 4.637 0.032 RESID 115 (Q): C 173.696 173.696 174.128 -0.432 RESID 115 (Q): CA 54.557 54.557 54.517 0.040 RESID 115 (Q): CB 32.073 32.073 33.470 -1.397 RESID 115 (Q): H 8.814 8.814 8.798 0.016 RESID 116 (A): N 129.789 129.789 127.508 2.281 RESID 116 (A): HA 5.316 5.316 5.163 0.153 RESID 116 (A): C 176.503 176.503 176.380 0.123 RESID 116 (A): CA 50.814 50.814 50.483 0.330 RESID 116 (A): CB 21.042 21.042 20.378 0.664 RESID 116 (A): H 9.836 9.836 8.457 1.379 RESID 117 (E): N 122.780 122.780 124.342 -1.562 RESID 117 (E): HA 4.603 4.603 4.645 -0.042 RESID 117 (E): C 174.361 174.361 174.968 -0.607 RESID 117 (E): CA 54.320 54.320 54.639 -0.320 RESID 117 (E): CB 33.312 33.312 33.166 0.146 RESID 117 (E): H 9.252 9.252 8.676 0.576 RESID 118 (L): N 127.043 127.043 128.807 -1.764 RESID 118 (L): HA 4.307 4.307 4.441 -0.134 RESID 118 (L): C 176.338 176.338 176.290 0.048 RESID 118 (L): CA 55.522 55.522 55.042 0.480 RESID 118 (L): CB 42.641 42.641 42.071 0.570 RESID 118 (L): H 8.765 8.765 8.793 -0.028 RESID 119 (I): N 128.101 128.101 128.157 -0.056 RESID 119 (I): HA 4.096 4.096 3.883 0.213 RESID 119 (I): C 175.634 175.634 176.323 -0.689 RESID 119 (I): CA 62.403 62.403 63.397 -0.994 RESID 119 (I): CB 39.058 39.058 38.620 0.438 RESID 119 (I): H 9.244 9.244 8.679 0.565 RESID 120 (N): N 114.715 114.715 114.340 0.375 RESID 120 (N): HA 4.955 4.955 4.845 0.110 RESID 120 (N): C 172.326 172.326 172.531 -0.205 RESID 120 (N): CA 53.373 53.373 52.204 1.169 RESID 120 (N): CB 42.887 42.887 40.578 2.309 RESID 120 (N): H 7.989 7.989 7.982 0.007 RESID 121 (A): N 125.011 125.011 122.624 2.387 RESID 121 (A): HA 5.457 5.457 5.268 0.189 RESID 121 (A): C 175.068 175.068 175.385 -0.317 RESID 121 (A): CA 51.359 51.359 51.587 -0.229 RESID 121 (A): CB 22.409 22.409 21.094 1.315 RESID 121 (A): H 8.182 8.182 8.369 -0.187 RESID 122 (E): N 121.148 121.148 120.530 0.618 RESID 122 (E): HA 4.695 4.695 4.609 0.086 RESID 122 (E): C 173.666 173.666 173.965 -0.299 RESID 122 (E): CA 55.093 55.093 54.822 0.271 RESID 122 (E): CB 34.510 34.510 34.409 0.101 RESID 122 (E): H 8.817 8.817 8.509 0.308 RESID 123 (A): N 124.441 124.441 123.234 1.207 RESID 123 (A): HA 5.527 5.527 5.387 0.140 RESID 123 (A): C 176.479 176.479 176.598 -0.119 RESID 123 (A): CA 51.131 51.131 50.658 0.473 RESID 123 (A): CB 22.851 22.851 21.777 1.073 RESID 123 (A): H 8.860 8.860 8.379 0.481 RESID 124 (R): N 120.892 120.892 119.855 1.037 RESID 124 (R): HA 4.823 4.823 4.779 0.044 RESID 124 (R): C 172.820 172.820 174.389 -1.569 RESID 124 (R): CA 54.772 54.772 54.396 0.376 RESID 124 (R): CB 33.270 33.270 34.413 -1.143 RESID 124 (R): H 9.209 9.209 9.012 0.197 RESID 125 (D): N 122.706 122.706 122.509 0.197 RESID 125 (D): HA 5.239 5.239 5.614 -0.374 RESID 125 (D): C 176.097 176.097 175.485 0.612 RESID 125 (D): CA 52.944 52.944 53.424 -0.480 RESID 125 (D): CB 43.138 43.138 42.462 0.676 RESID 125 (D): H 8.633 8.633 8.690 -0.057 RESID 126 (E): N 126.120 126.120 125.790 0.330 RESID 126 (E): HA 4.705 4.705 4.713 -0.008 RESID 126 (E): C 175.768 175.768 176.242 -0.474 RESID 126 (E): CA 55.017 55.017 55.480 -0.464 RESID 126 (E): CB 30.424 30.424 33.428 -3.004 RESID 126 (E): H 9.152 9.152 9.334 -0.182 RESID 127 (D): N 126.277 126.277 123.953 2.324 RESID 127 (D): HA 4.354 4.354 4.339 0.015 RESID 127 (D): C 175.414 175.414 176.433 -1.019 RESID 127 (D): CA 55.390 55.390 54.810 0.580 RESID 127 (D): CB 40.242 40.242 40.134 0.108 RESID 127 (D): H 9.067 9.067 9.255 -0.188 RESID 128 (G): N 106.859 106.859 103.735 3.124 RESID 128 (G): C 173.761 173.761 173.751 0.010 RESID 128 (G): CA 45.242 45.242 45.248 -0.006 RESID 128 (G): H 9.008 9.008 8.710 0.298 RESID 129 (Q): N 123.033 123.033 120.243 2.790 RESID 129 (Q): HA 4.383 4.383 4.508 -0.125 RESID 129 (Q): C 173.901 173.901 174.573 -0.672 RESID 129 (Q): CA 53.936 53.936 54.243 -0.307 RESID 129 (Q): CB 29.183 29.183 30.860 -1.677 RESID 129 (Q): H 7.825 7.825 8.273 -0.448 RESID 130 (V): N 128.263 128.263 126.773 1.490 RESID 130 (V): HA 4.872 4.872 4.741 0.131 RESID 130 (V): C 175.591 175.591 174.805 0.786 RESID 130 (V): CA 62.103 62.103 61.474 0.629 RESID 130 (V): CB 32.373 32.373 33.181 -0.808 RESID 130 (V): H 8.330 8.330 8.339 -0.009 RESID 131 (Y): N 126.702 126.702 124.884 1.818 RESID 131 (Y): HA 5.050 5.050 4.920 0.130 RESID 131 (Y): C 175.477 175.477 175.012 0.465 RESID 131 (Y): CA 56.423 56.423 56.144 0.279 RESID 131 (Y): CB 41.489 41.489 40.827 0.662 RESID 131 (Y): H 9.136 9.136 9.315 -0.179 RESID 132 (Y): N 121.626 121.626 123.899 -2.273 RESID 132 (Y): HA 5.830 5.830 5.109 0.721 RESID 132 (Y): C 175.368 175.368 175.560 -0.192 RESID 132 (Y): CA 54.068 54.068 56.071 -2.003 RESID 132 (Y): CB 39.317 39.317 40.500 -1.183 RESID 132 (Y): H 9.577 9.577 9.529 0.048 RESID 133 (T): N 120.018 120.018 121.072 -1.054 RESID 133 (T): HA 5.486 5.486 4.617 0.869 RESID 133 (T): C 174.327 174.327 172.760 1.567 RESID 133 (T): CA 61.648 61.648 62.078 -0.430 RESID 133 (T): CB 69.622 69.622 70.065 -0.443 RESID 133 (T): H 9.351 9.351 9.295 0.056 RESID 134 (L): N 127.249 127.249 128.162 -0.913 RESID 134 (L): HA 5.295 5.295 4.744 0.551 RESID 134 (L): C 174.347 174.347 174.332 0.015 RESID 134 (L): CA 52.628 52.628 54.252 -1.625 RESID 134 (L): CB 44.535 44.535 45.265 -0.730 RESID 134 (L): H 10.010 10.010 9.435 0.575 RESID 135 (E): N 124.969 124.969 125.268 -0.299 RESID 135 (E): HA 5.578 5.578 4.846 0.732 RESID 135 (E): C 175.635 175.635 174.862 0.773 RESID 135 (E): CA 54.139 54.139 54.795 -0.656 RESID 135 (E): CB 32.163 32.163 32.902 -0.739 RESID 135 (E): H 9.109 9.109 8.954 0.155 RESID 136 (Y): N 125.868 125.868 123.006 2.862 RESID 136 (Y): HA 5.275 5.275 5.559 -0.284 RESID 136 (Y): C 170.317 170.317 172.623 -2.306 RESID 136 (Y): CA 56.011 56.011 56.137 -0.126 RESID 136 (Y): CB 42.516 42.516 42.148 0.368 RESID 136 (Y): H 8.973 8.973 8.350 0.623 RESID 137 (R): N 115.256 115.256 116.640 -1.384 RESID 137 (R): HA 5.077 5.077 4.475 0.602 RESID 137 (R): C 173.643 173.643 173.936 -0.293 RESID 137 (R): CA 53.123 53.123 54.166 -1.043 RESID 137 (R): CB 33.185 33.185 34.147 -0.962 RESID 137 (R): H 8.920 8.920 8.960 -0.040 RESID 138 (V): N 119.767 119.767 120.791 -1.024 RESID 138 (V): HA 4.786 4.786 4.545 0.241 RESID 138 (V): C 174.355 174.355 174.549 -0.194 RESID 138 (V): CA 61.783 61.783 61.605 0.179 RESID 138 (V): CB 34.162 34.162 32.724 1.438 RESID 138 (V): H 8.430 8.430 8.513 -0.083 RESID 139 (L): N 129.915 129.915 128.080 1.835 RESID 139 (L): HA 5.085 5.085 4.922 0.163 RESID 139 (L): C 176.376 176.376 174.960 1.416 RESID 139 (L): CA 54.659 54.659 53.894 0.765 RESID 139 (L): CB 44.122 44.122 45.150 -1.028 RESID 139 (L): H 9.333 9.333 9.148 0.185 RESID 140 (V): N 120.956 120.956 121.689 -0.733 RESID 140 (V): HA 4.375 4.375 4.442 -0.067 RESID 140 (V): C 177.264 177.264 176.042 1.222 RESID 140 (V): CA 61.468 61.468 59.365 2.103 RESID 140 (V): CB 32.874 32.874 35.114 -2.240 RESID 140 (V): H 8.655 8.655 8.846 -0.191 RESID 141 (G): N 119.059 119.059 118.108 0.951 RESID 141 (G): C 174.482 174.482 173.892 0.590 RESID 141 (G): CA 47.168 47.168 46.809 0.360 RESID 141 (G): H 8.940 8.940 8.605 0.335 RESID 142 (D): N 124.652 124.652 123.631 1.021 RESID 142 (D): HA 4.634 4.634 4.853 -0.219 RESID 142 (D): C 175.588 175.588 174.790 0.798 RESID 142 (D): CA 54.390 54.390 53.701 0.689 RESID 142 (D): CB 41.264 41.264 41.489 -0.225 RESID 142 (D): H 8.722 8.722 8.508 0.214 RESID 143 (N): N 118.203 118.203 117.612 0.591 RESID 143 (N): HA 4.927 4.927 4.987 -0.060 RESID 143 (N): C 174.095 174.095 173.473 0.622 RESID 143 (N): CA 52.406 52.406 52.615 -0.210 RESID 143 (N): CB 41.063 41.063 42.798 -1.735 RESID 143 (N): H 8.023 8.023 8.385 -0.362 RESID 144 (V): N 123.424 123.424 120.991 2.433 RESID 144 (V): HA 4.080 4.080 3.866 0.214 RESID 144 (V): C 175.767 175.767 175.937 -0.170 RESID 144 (V): CA 63.309 63.309 63.338 -0.029 RESID 144 (V): H 8.857 8.857 8.620 0.237 RESID 145 (E): N 130.709 130.709 128.978 1.731 RESID 145 (E): HA 4.405 4.405 4.177 0.228 RESID 145 (E): C 176.522 176.522 176.239 0.283 RESID 145 (E): CA 57.964 57.964 58.671 -0.707 RESID 145 (E): CB 32.355 32.355 30.981 1.374 RESID 145 (E): H 9.487 9.487 9.183 0.304 RESID 146 (R): N 113.222 113.222 113.039 0.183 RESID 146 (R): HA 5.061 5.061 4.496 0.565 RESID 146 (R): C 172.055 172.055 173.442 -1.387 RESID 146 (R): CA 54.381 54.381 55.261 -0.880 RESID 146 (R): CB 32.991 32.991 31.492 1.499 RESID 146 (R): H 7.657 7.657 7.313 0.344 RESID 147 (H): N 125.158 125.158 117.830 7.328 RESID 147 (H): HA 4.632 4.632 4.414 0.218 RESID 147 (H): C 172.407 172.407 172.757 -0.350 RESID 147 (H): CA 54.196 54.196 55.258 -1.062 RESID 147 (H): CB 31.936 31.936 31.699 0.237 RESID 147 (H): H 9.295 9.295 8.386 0.909 RESID 148 (D): N 122.383 122.383 121.522 0.861 RESID 148 (D): HA 6.127 6.127 4.861 1.266 RESID 148 (D): C 174.350 174.350 173.686 0.664 RESID 148 (D): CA 51.947 51.947 52.628 -0.681 RESID 148 (D): CB 42.968 42.968 44.265 -1.297 RESID 148 (D): H 8.879 8.879 7.905 0.974 RESID 149 (L): N 121.444 121.444 123.737 -2.293 RESID 149 (L): HA 5.289 5.289 4.843 0.446 RESID 149 (L): C 174.289 174.289 174.252 0.037 RESID 149 (L): CA 53.858 53.858 53.381 0.477 RESID 149 (L): CB 47.868 47.868 45.949 1.919 RESID 149 (L): H 8.916 8.916 8.165 0.751 RESID 150 (A): N 128.498 128.498 128.912 -0.414 RESID 150 (A): HA 6.030 6.030 5.635 0.395 RESID 150 (A): C 176.044 176.044 175.830 0.214 RESID 150 (A): CA 49.401 49.401 50.027 -0.626 RESID 150 (A): CB 21.823 21.823 22.575 -0.752 RESID 150 (A): H 9.920 9.920 9.336 0.584 RESID 151 (S): N 116.937 116.937 118.374 -1.437 RESID 151 (S): HA 5.812 5.812 5.391 0.421 RESID 151 (S): C 173.367 173.367 173.292 0.075 RESID 151 (S): CA 56.394 56.394 57.431 -1.037 RESID 151 (S): CB 65.448 65.448 65.897 -0.449 RESID 151 (S): H 9.360 9.360 8.270 1.090 RESID 152 (V): N 126.011 126.011 125.517 0.494 RESID 152 (V): HA 5.409 5.409 5.028 0.381 RESID 152 (V): C 175.735 175.735 175.102 0.633 RESID 152 (V): CA 60.163 60.163 61.125 -0.962 RESID 152 (V): CB 35.920 35.920 34.232 1.688 RESID 152 (V): H 9.558 9.558 9.193 0.365 RESID 153 (T): N 118.998 118.998 123.384 -4.386 RESID 153 (T): HA 4.723 4.723 4.790 -0.067 RESID 153 (T): C 171.746 171.746 173.340 -1.594 RESID 153 (T): CA 61.221 61.221 61.504 -0.283 RESID 153 (T): CB 69.300 69.300 72.622 -3.322 RESID 153 (T): H 8.960 8.960 8.998 -0.038 RESID 154 (T): N 109.883 109.883 116.995 -7.112 RESID 154 (T): HA 5.636 5.636 5.289 0.347 RESID 154 (T): C 173.904 173.904 174.036 -0.132 RESID 154 (T): CA 58.391 58.391 59.447 -1.056 RESID 154 (T): CB 71.387 71.387 70.258 1.129 RESID 154 (T): H 7.940 7.940 8.630 -0.690 RESID 155 (N): N 115.138 115.138 121.404 -6.266 RESID 155 (N): HA 4.906 4.906 4.805 0.101 RESID 155 (N): C 174.994 174.994 175.059 -0.065 RESID 155 (N): CA 54.345 54.345 53.235 1.110 RESID 155 (N): CB 41.807 41.807 40.383 1.423 RESID 155 (N): H 8.938 8.938 8.438 0.500 RESID 156 (R): N 125.040 125.040 126.883 -1.843 RESID 156 (R): HA 3.957 3.957 3.985 -0.028 RESID 156 (R): C 175.870 175.870 175.730 0.140 RESID 156 (R): CA 57.124 57.124 57.112 0.012 RESID 156 (R): CB 27.659 27.659 29.363 -1.704 RESID 156 (R): H 9.364 9.364 8.880 0.483 RESID 157 (G): N 104.408 104.408 102.907 1.501 RESID 157 (G): C 173.563 173.563 174.118 -0.555 RESID 157 (G): CA 45.821 45.821 45.181 0.640 RESID 157 (G): H 8.862 8.862 8.491 0.371 RESID 158 (K): N 117.999 117.999 121.614 -3.615 RESID 158 (K): HA 4.960 4.960 4.565 0.395 RESID 158 (K): C 174.527 174.527 175.327 -0.800 RESID 158 (K): CA 53.722 53.722 55.069 -1.347 RESID 158 (K): CB 34.864 34.864 33.120 1.744 RESID 158 (K): H 7.718 7.718 7.553 0.165 RESID 159 (L): N 124.332 124.332 126.813 -2.481 RESID 159 (L): HA 4.630 4.630 4.444 0.186 RESID 159 (L): C 175.337 175.337 175.041 0.296 RESID 159 (L): CA 54.238 54.238 54.370 -0.132 RESID 159 (L): CB 43.872 43.872 43.197 0.675 RESID 159 (L): H 9.006 9.006 9.078 -0.072 RESID 160 (I): N 128.619 128.619 127.250 1.369 RESID 160 (I): HA 4.729 4.729 4.475 0.254 RESID 160 (I): C 173.414 173.414 174.701 -1.287 RESID 160 (I): CA 61.233 61.233 60.547 0.686 RESID 160 (I): CB 40.184 40.184 40.869 -0.685 RESID 160 (I): H 9.129 9.129 8.798 0.331 RESID 161 (T): N 122.266 122.266 122.446 -0.180 RESID 161 (T): HA 4.797 4.797 5.304 -0.507 RESID 161 (T): C 171.903 171.903 173.165 -1.262 RESID 161 (T): CA 61.666 61.666 60.762 0.904 RESID 161 (T): CB 70.025 70.025 71.614 -1.589 RESID 161 (T): H 8.818 8.818 8.198 0.620 RESID 162 (F): N 130.742 130.742 126.516 4.226 RESID 162 (F): HA 4.790 4.790 4.760 0.030 RESID 162 (F): C 173.404 173.404 173.569 -0.165 RESID 162 (F): CA 55.220 55.220 56.161 -0.941 RESID 162 (F): CB 39.740 39.740 40.864 -1.123 RESID 162 (F): H 9.219 9.219 8.750 0.469 RESID 163 (D): N 127.154 127.154 127.075 0.079 RESID 163 (D): HA 4.956 4.956 5.250 -0.294 RESID 163 (D): C 174.933 174.933 174.934 -0.001 RESID 163 (D): CA 53.410 53.410 53.553 -0.143 RESID 163 (D): CB 43.324 43.324 41.882 1.442 RESID 163 (D): H 8.862 8.862 8.554 0.308 RESID 164 (L): N 131.658 131.658 126.569 5.089 RESID 164 (L): HA 4.595 4.595 4.775 -0.180 RESID 164 (L): C 174.511 174.511 175.564 -1.053 RESID 164 (L): CA 53.971 53.971 54.295 -0.325 RESID 164 (L): CB 43.097 43.097 44.911 -1.815 RESID 164 (L): H 8.938 8.938 8.536 0.402 RESID 165 (S): N 114.966 114.966 116.742 -1.776 RESID 165 (S): HA 5.186 5.186 5.233 -0.047 RESID 165 (S): C 173.417 173.417 173.682 -0.265 RESID 165 (S): CA 56.600 56.600 56.823 -0.223 RESID 165 (S): CB 67.205 67.205 66.374 0.831 RESID 165 (S): H 8.995 8.995 8.778 0.217 RESID 166 (T): N 118.620 118.620 117.789 0.831 RESID 166 (T): HA 5.144 5.144 4.672 0.472 RESID 166 (T): C 173.151 173.151 173.019 0.132 RESID 166 (T): CA 60.362 60.362 61.856 -1.494 RESID 166 (T): CB 69.214 69.214 72.902 -3.688 RESID 166 (T): H 8.614 8.614 7.956 0.658 RESID 167 (A): N 124.595 124.595 123.943 0.652 RESID 167 (A): HA 4.605 4.605 4.340 0.265 RESID 167 (A): C 179.460 179.460 178.647 0.813 RESID 167 (A): CA 51.556 51.556 52.758 -1.202 RESID 167 (A): CB 20.258 20.258 19.702 0.556 RESID 167 (A): H 8.107 8.107 8.558 -0.451 RESID 168 (E): N 123.906 123.906 121.782 2.124 RESID 168 (E): HA 4.498 4.498 4.135 0.363 RESID 168 (E): C 178.587 178.587 178.005 0.582 RESID 168 (E): CA 58.946 58.946 59.250 -0.304 RESID 168 (E): CB 28.707 28.707 29.289 -0.582 RESID 168 (E): H 8.471 8.471 9.114 -0.643 RESID 169 (D): N 114.005 114.005 119.499 -5.494 RESID 169 (D): HA 4.483 4.483 4.487 -0.004 RESID 169 (D): C 177.260 177.260 177.399 -0.139 RESID 169 (D): CA 55.918 55.918 56.667 -0.749 RESID 169 (D): CB 40.085 40.085 40.528 -0.443 RESID 169 (D): H 8.575 8.575 8.688 -0.114 RESID 170 (R): N 118.283 118.283 117.034 1.249 RESID 170 (R): HA 4.331 4.331 4.696 -0.365 RESID 170 (R): C 177.094 177.094 177.267 -0.173 RESID 170 (R): CA 55.836 55.836 55.694 0.141 RESID 170 (R): CB 31.984 31.984 31.770 0.214 RESID 170 (R): H 7.663 7.663 7.632 0.031 RESID 171 (W): N 122.336 122.336 123.699 -1.363 RESID 171 (W): HA 3.910 3.910 4.496 -0.586 RESID 171 (W): C 175.820 175.820 176.053 -0.233 RESID 171 (W): CA 60.876 60.876 61.973 -1.097 RESID 171 (W): CB 29.408 29.408 29.393 0.015 RESID 171 (W): H 7.689 7.689 7.927 -0.238 RESID 172 (D): N 114.179 114.179 117.104 -2.925 RESID 172 (D): HA 4.017 4.017 4.452 -0.435 RESID 172 (D): C 178.442 178.442 179.230 -0.788 RESID 172 (D): CA 57.503 57.503 56.828 0.675 RESID 172 (D): CB 40.164 40.164 40.618 -0.454 RESID 172 (D): H 8.690 8.690 8.450 0.240 RESID 173 (T): N 114.661 114.661 116.433 -1.772 RESID 173 (T): HA 3.990 3.990 4.086 -0.096 RESID 173 (T): C 175.985 175.985 175.808 0.177 RESID 173 (T): CA 65.585 65.585 65.413 0.172 RESID 173 (T): CB 69.076 69.076 69.256 -0.180 RESID 173 (T): H 7.635 7.635 7.692 -0.057 RESID 174 (V): N 113.687 113.687 114.581 -0.894 RESID 174 (V): HA 4.277 4.277 4.268 0.009 RESID 174 (V): C 176.185 176.185 174.855 1.330 RESID 174 (V): CA 61.444 61.444 59.819 1.625 RESID 174 (V): CB 33.153 33.153 30.270 2.883 RESID 174 (V): H 7.447 7.447 7.971 -0.524 RESID 175 (K): N 123.084 123.084 120.805 2.279 RESID 175 (K): HA 2.844 2.844 3.446 -0.602 RESID 175 (K): C 177.321 177.321 177.876 -0.555 RESID 175 (K): CA 60.219 60.219 59.570 0.649 RESID 175 (K): CB 30.195 30.195 31.302 -1.107 RESID 175 (K): H 7.548 7.548 7.051 0.497 RESID 176 (S): N 114.046 114.046 115.248 -1.202 RESID 176 (S): HA 3.820 3.820 4.145 -0.325 RESID 176 (S): C 176.927 176.927 176.034 0.893 RESID 176 (S): CA 61.600 61.600 60.401 1.199 RESID 176 (S): CB 62.048 62.048 62.378 -0.330 RESID 176 (S): H 8.161 8.161 8.100 0.061 RESID 177 (L): N 126.125 126.125 121.933 4.192 RESID 177 (L): HA 4.173 4.173 3.708 0.465 RESID 177 (L): C 178.403 178.403 178.298 0.105 RESID 177 (L): CA 57.702 57.702 57.536 0.166 RESID 177 (L): CB 41.076 41.076 41.372 -0.296 RESID 177 (L): H 7.587 7.587 7.560 0.027 RESID 178 (F): N 119.582 119.582 116.432 3.150 RESID 178 (F): HA 4.282 4.282 3.975 0.307 RESID 178 (F): C 177.277 177.277 177.805 -0.528 RESID 178 (F): CA 58.710 58.710 61.180 -2.470 RESID 178 (F): CB 35.540 35.540 37.521 -1.981 RESID 178 (F): H 9.067 9.067 6.687 2.380 RESID 179 (D): N 120.599 120.599 120.176 0.423 RESID 179 (D): HA 4.340 4.340 4.391 -0.051 RESID 179 (D): C 179.216 179.216 178.665 0.551 RESID 179 (D): CA 57.902 57.902 56.832 1.070 RESID 179 (D): CB 40.957 40.957 40.416 0.541 RESID 179 (D): H 8.578 8.578 7.646 0.932 RESID 180 (T): N 118.300 118.300 118.074 0.226 RESID 180 (T): HA 3.849 3.849 3.974 -0.125 RESID 180 (T): C 176.875 176.875 176.703 0.172 RESID 180 (T): CA 66.977 66.977 66.658 0.319 RESID 180 (T): CB 68.886 68.886 68.885 0.001 RESID 180 (T): H 7.771 7.771 8.297 -0.526 RESID 181 (V): N 123.234 123.234 121.584 1.650 RESID 181 (V): HA 3.594 3.594 3.542 0.052 RESID 181 (V): C 180.016 180.016 177.381 2.635 RESID 181 (V): CA 66.756 66.756 66.638 0.118 RESID 181 (V): CB 31.712 31.712 30.961 0.751 RESID 181 (V): H 8.831 8.831 7.875 0.956 RESID 182 (A): N 124.654 124.654 121.689 2.965 RESID 182 (A): HA 4.262 4.262 3.562 0.700 RESID 182 (A): C 180.510 180.510 178.856 1.654 RESID 182 (A): CA 56.459 56.459 54.611 1.848 RESID 182 (A): CB 17.563 17.563 18.451 -0.888 RESID 182 (A): H 9.662 9.662 7.636 2.026 RESID 183 (S): N 112.325 112.325 112.566 -0.241 RESID 183 (S): HA 4.173 4.173 4.335 -0.163 RESID 183 (S): C 173.817 173.817 176.686 -2.869 RESID 183 (S): CA 61.155 61.155 60.445 0.710 RESID 183 (S): CB 63.140 63.140 63.837 -0.697 RESID 183 (S): H 7.988 7.988 8.195 -0.207 RESID 184 (S): N 117.332 117.332 117.159 0.173 RESID 184 (S): HA 4.356 4.356 4.476 -0.120 RESID 184 (S): C 174.163 174.163 175.879 -1.716 RESID 184 (S): CA 59.502 59.502 59.884 -0.382 RESID 184 (S): CB 63.416 63.416 63.435 -0.019 RESID 184 (S): H 7.766 7.766 8.373 -0.607 RESID 185 (F): N 124.827 124.827 121.839 2.988 RESID 185 (F): HA 5.163 5.163 4.776 0.387 RESID 185 (F): C 174.545 174.545 175.245 -0.700 RESID 185 (F): CA 57.502 57.502 58.300 -0.798 RESID 185 (F): CB 38.390 38.390 39.646 -1.256 RESID 185 (F): H 7.101 7.101 7.816 -0.715 RESID 186 (H): N 127.050 127.050 120.758 6.292 RESID 186 (H): HA 5.153 5.153 4.553 0.600 RESID 186 (H): C 172.836 172.836 173.241 -0.405 RESID 186 (H): CA 54.156 54.156 54.927 -0.771 RESID 186 (H): CB 32.003 32.003 33.847 -1.844 RESID 186 (H): H 8.645 8.645 8.706 -0.061 RESID 187 (V): N 114.268 114.268 118.593 -4.325 RESID 187 (V): HA 5.160 5.160 5.168 -0.008 RESID 187 (V): C 174.449 174.449 174.152 0.297 RESID 187 (V): CA 58.353 58.353 58.829 -0.476 RESID 187 (V): CB 33.409 33.409 34.815 -1.406 RESID 187 (V): H 7.466 7.466 7.528 -0.062 N HA C CA CB H RESID 21 (L): 2.356 0.300 -0.140 -0.272 0.775 0.743 RESID 22 (G): 2.005 ----- 0.785 0.585 ----- 0.386 RESID 23 (S): 0.305 -0.169 0.987 0.435 -0.700 -0.028 RESID 24 (C): -2.949 -0.239 0.425 0.042 1.440 -0.037 RESID 25 (G): -1.921 ----- 0.251 0.030 ----- 0.183 RESID 26 (G): 0.032 ----- -0.535 0.225 ----- -0.224 RESID 27 (V): -0.747 0.254 0.052 -0.771 0.298 0.265 RESID 28 (G): 4.167 ----- 0.674 0.313 ----- 0.494 RESID 29 (I): 2.289 -0.425 0.856 2.804 -2.966 0.226 RESID 30 (A): 0.340 -0.086 1.332 -0.267 1.397 -0.294 RESID 31 (S): -2.550 -0.124 1.190 0.761 -0.364 -0.520 RESID 32 (L): 0.938 0.345 -0.559 -0.977 1.802 -0.284 RESID 33 (Q): -0.143 -0.134 -1.078 -0.359 -1.014 0.429 RESID 34 (R): -2.111 0.360 0.846 0.248 0.452 -0.244 RESID 35 (Y): 0.811 -0.139 0.333 0.041 -0.043 0.663 RESID 36 (S): -2.155 -0.151 -0.335 -0.339 -1.145 -0.515 RESID 37 (D): 2.355 -0.291 -0.337 -0.664 -0.759 0.135 RESID 38 (T): -3.647 0.439 0.285 -2.345 -0.218 -0.072 RESID 39 (K): 4.543 0.151 0.168 -0.269 -0.750 0.444 RESID 40 (D): 1.662 0.312 -0.292 0.777 1.010 0.341 RESID 41 (G): 0.701 ----- -0.781 1.744 ----- -0.950 RESID 42 (Y): -4.072 -0.461 0.045 1.445 0.365 -0.292 RESID 43 (E): -2.878 0.299 -1.153 -0.791 -0.345 0.054 RESID 44 (F): -4.869 -0.406 -0.495 -0.275 -1.059 0.138 RESID 45 (L): -1.720 0.153 -1.561 -1.193 1.054 0.542 RESID 46 (Y): -5.091 0.064 -0.736 0.111 -0.960 0.411 RESID 47 (P): ----- -0.053 0.138 0.968 -1.246 ----- RESID 48 (N): 0.242 -0.027 -0.056 1.911 0.726 0.323 RESID 49 (G): 5.081 ----- 0.593 0.118 ----- 0.039 RESID 50 (W): 1.247 0.078 -1.051 0.791 -0.107 0.347 RESID 51 (I): -2.285 0.097 0.671 -0.581 0.859 0.338 RESID 52 (G): 0.526 ----- -0.085 1.442 ----- 0.390 RESID 53 (V): -2.805 -0.039 -0.405 0.174 0.316 -0.326 RESID 54 (D): -0.721 -0.026 0.888 -0.326 0.222 -0.126 RESID 55 (V): 1.584 -0.273 1.592 0.639 -0.415 -0.131 RESID 56 (K): 3.743 0.031 0.123 0.255 -0.411 0.523 RESID 57 (G): -0.821 ----- 0.198 0.579 ----- -0.327 RESID 58 (A): 0.654 -0.016 0.258 1.013 -0.146 0.237 RESID 59 (S): -0.677 0.308 -1.160 -1.146 0.020 -0.101 RESID 60 (P): ----- 0.141 -0.006 -0.143 -0.188 ----- RESID 61 (G): 1.399 ----- -0.134 0.644 ----- 0.216 RESID 62 (V): -1.753 0.502 0.318 -1.521 0.652 -0.278 RESID 63 (D): 0.733 0.013 0.734 0.685 0.679 0.864 RESID 64 (V): -1.642 -0.005 -0.701 0.884 0.327 -0.158 RESID 65 (V): 2.140 0.602 2.031 0.714 0.989 0.333 RESID 66 (F): -4.672 0.288 0.170 0.020 1.749 -0.524 RESID 67 (R): -5.964 -0.037 -0.234 -0.741 0.348 0.487 RESID 68 (D): -4.666 -0.254 1.085 1.690 1.062 -0.950 RESID 69 (L): -2.752 -0.109 -0.556 0.268 0.633 0.431 RESID 70 (I): 1.218 0.173 0.718 -2.281 0.388 0.482 RESID 71 (E): 5.324 -0.124 -0.028 -0.376 -1.174 0.549 RESID 72 (R): -1.329 -0.083 -0.221 -0.615 -0.420 -0.484 RESID 73 (D): 0.310 -0.104 -2.281 -0.593 0.010 0.037 RESID 74 (E): 3.692 1.120 -0.903 -0.040 1.988 0.212 RESID 75 (N): -4.121 -0.145 -1.170 0.355 -0.120 0.628 RESID 76 (L): -7.000 0.219 0.270 -0.944 -0.401 0.571 RESID 77 (S): -4.445 0.532 0.076 -0.383 1.283 -0.832 RESID 78 (V): -3.446 0.610 0.443 0.451 -0.062 -0.095 RESID 79 (I): 0.357 0.152 1.276 -0.381 1.277 1.441 RESID 80 (I): 2.929 0.061 0.892 0.533 -1.045 0.322 RESID 81 (S): 2.505 0.212 0.860 -0.007 -0.140 0.299 RESID 82 (E): -0.789 -0.289 0.187 2.530 -0.094 0.263 RESID 83 (I): -0.335 0.015 -0.857 0.467 1.814 0.431 RESID 84 (P): ----- -0.032 0.763 0.668 -0.475 ----- RESID 85 (S): -1.400 -0.028 -0.627 0.040 0.126 -0.166 RESID 86 (D): -0.250 -0.024 -0.239 -1.480 -0.692 0.099 RESID 87 (K): 1.742 -0.054 0.512 -0.397 -1.967 0.205 RESID 88 (T): -1.658 -0.008 -0.362 1.148 -0.875 0.676 RESID 89 (L): -0.025 -0.054 -0.123 -0.442 0.561 -0.945 RESID 90 (T): -3.100 0.100 0.753 -1.103 0.187 0.247 RESID 91 (D): -0.200 0.050 -0.571 -0.077 1.041 -0.469 RESID 92 (L): 0.634 0.204 -0.178 -1.417 -1.356 -0.006 RESID 93 (G): 2.896 ----- 1.934 -0.520 ----- 0.301 RESID 94 (T): 1.579 -0.385 -1.580 1.554 -0.611 0.565 RESID 95 (A): -1.382 -0.644 -0.524 0.030 -0.718 -0.130 RESID 96 (T): -4.107 -0.510 -1.356 -0.489 -0.125 0.068 RESID 97 (D): 0.534 -0.213 1.004 0.673 -0.326 -0.604 RESID 98 (V): 1.717 -0.251 0.505 0.285 -0.215 -0.383 RESID 99 (G): 0.830 ----- -0.952 1.669 ----- 0.729 RESID 100 (Y): -0.468 -0.016 0.850 0.284 -1.125 0.977 RESID 101 (R): 2.363 0.054 -0.073 0.566 -0.059 -0.077 RESID 102 (F): -1.244 0.136 0.672 -1.141 -0.710 -0.233 RESID 103 (M): -0.057 0.026 -0.275 -0.187 2.484 0.637 RESID 104 (K): -1.336 0.067 -1.117 -0.373 -0.642 -0.205 RESID 105 (T): -1.160 -0.024 0.432 -0.446 0.411 -0.057 RESID 106 (V): 1.659 -0.044 0.652 0.008 0.469 -0.355 RESID 107 (N): 1.723 0.147 1.563 0.303 0.305 0.058 RESID 108 (D): 1.129 0.135 0.462 -0.477 -0.406 0.605 RESID 109 (A): 4.447 0.022 0.822 0.279 -1.134 0.105 RESID 110 (S): 0.453 -0.118 -1.135 1.074 1.280 0.267 RESID 111 (Q): 1.121 0.107 -0.712 -1.044 0.204 0.320 RESID 112 (G): -2.605 ----- -0.201 -0.235 ----- -0.108 RESID 113 (D): 0.490 -0.264 -0.633 0.165 -1.646 -0.062 RESID 114 (R): -1.327 0.284 0.704 -0.923 1.056 -0.632 RESID 115 (Q): 2.298 0.032 -0.432 0.040 -1.397 0.016 RESID 116 (A): 2.281 0.153 0.123 0.330 0.664 1.379 RESID 117 (E): -1.562 -0.042 -0.607 -0.320 0.146 0.576 RESID 118 (L): -1.764 -0.134 0.048 0.480 0.570 -0.028 RESID 119 (I): -0.056 0.213 -0.689 -0.994 0.438 0.565 RESID 120 (N): 0.375 0.110 -0.205 1.169 2.309 0.007 RESID 121 (A): 2.387 0.189 -0.317 -0.229 1.315 -0.187 RESID 122 (E): 0.618 0.086 -0.299 0.271 0.101 0.308 RESID 123 (A): 1.207 0.140 -0.119 0.473 1.073 0.481 RESID 124 (R): 1.037 0.044 -1.569 0.376 -1.143 0.197 RESID 125 (D): 0.197 -0.374 0.612 -0.480 0.676 -0.057 RESID 126 (E): 0.330 -0.008 -0.474 -0.464 -3.004 -0.182 RESID 127 (D): 2.324 0.015 -1.019 0.580 0.108 -0.188 RESID 128 (G): 3.124 ----- 0.010 -0.006 ----- 0.298 RESID 129 (Q): 2.790 -0.125 -0.672 -0.307 -1.677 -0.448 RESID 130 (V): 1.490 0.131 0.786 0.629 -0.808 -0.009 RESID 131 (Y): 1.818 0.130 0.465 0.279 0.662 -0.179 RESID 132 (Y): -2.273 0.721 -0.192 -2.003 -1.183 0.048 RESID 133 (T): -1.054 0.869 1.567 -0.430 -0.443 0.056 RESID 134 (L): -0.913 0.551 0.015 -1.625 -0.730 0.575 RESID 135 (E): -0.299 0.732 0.773 -0.656 -0.739 0.155 RESID 136 (Y): 2.862 -0.284 -2.306 -0.126 0.368 0.623 RESID 137 (R): -1.384 0.602 -0.293 -1.043 -0.962 -0.040 RESID 138 (V): -1.024 0.241 -0.194 0.179 1.438 -0.083 RESID 139 (L): 1.835 0.163 1.416 0.765 -1.028 0.185 RESID 140 (V): -0.733 -0.067 1.222 2.103 -2.240 -0.191 RESID 141 (G): 0.951 ----- 0.590 0.360 ----- 0.335 RESID 142 (D): 1.021 -0.219 0.798 0.689 -0.225 0.214 RESID 143 (N): 0.591 -0.060 0.622 -0.210 -1.735 -0.362 RESID 144 (V): 2.433 0.214 -0.170 -0.029 ----- 0.237 RESID 145 (E): 1.731 0.228 0.283 -0.707 1.374 0.304 RESID 146 (R): 0.183 0.565 -1.387 -0.880 1.499 0.344 RESID 147 (H): 7.328 0.218 -0.350 -1.062 0.237 0.909 RESID 148 (D): 0.861 1.266 0.664 -0.681 -1.297 0.974 RESID 149 (L): -2.293 0.446 0.037 0.477 1.919 0.751 RESID 150 (A): -0.414 0.395 0.214 -0.626 -0.752 0.584 RESID 151 (S): -1.437 0.421 0.075 -1.037 -0.449 1.090 RESID 152 (V): 0.494 0.381 0.633 -0.962 1.688 0.365 RESID 153 (T): -4.386 -0.067 -1.594 -0.283 -3.322 -0.038 RESID 154 (T): -7.112 0.347 -0.132 -1.056 1.129 -0.690 RESID 155 (N): -6.266 0.101 -0.065 1.110 1.423 0.500 RESID 156 (R): -1.843 -0.028 0.140 0.012 -1.704 0.483 RESID 157 (G): 1.501 ----- -0.555 0.640 ----- 0.371 RESID 158 (K): -3.615 0.395 -0.800 -1.347 1.744 0.165 RESID 159 (L): -2.481 0.186 0.296 -0.132 0.675 -0.072 RESID 160 (I): 1.369 0.254 -1.287 0.686 -0.685 0.331 RESID 161 (T): -0.180 -0.507 -1.262 0.904 -1.589 0.620 RESID 162 (F): 4.226 0.030 -0.165 -0.941 -1.123 0.469 RESID 163 (D): 0.079 -0.294 -0.001 -0.143 1.442 0.308 RESID 164 (L): 5.089 -0.180 -1.053 -0.325 -1.815 0.402 RESID 165 (S): -1.776 -0.047 -0.265 -0.223 0.831 0.217 RESID 166 (T): 0.831 0.472 0.132 -1.494 -3.688 0.658 RESID 167 (A): 0.652 0.265 0.813 -1.202 0.556 -0.451 RESID 168 (E): 2.124 0.363 0.582 -0.304 -0.582 -0.643 RESID 169 (D): -5.494 -0.004 -0.139 -0.749 -0.443 -0.114 RESID 170 (R): 1.249 -0.365 -0.173 0.141 0.214 0.031 RESID 171 (W): -1.363 -0.586 -0.233 -1.097 0.015 -0.238 RESID 172 (D): -2.925 -0.435 -0.788 0.675 -0.454 0.240 RESID 173 (T): -1.772 -0.096 0.177 0.172 -0.180 -0.057 RESID 174 (V): -0.894 0.009 1.330 1.625 2.883 -0.524 RESID 175 (K): 2.279 -0.602 -0.555 0.649 -1.107 0.497 RESID 176 (S): -1.202 -0.325 0.893 1.199 -0.330 0.061 RESID 177 (L): 4.192 0.465 0.105 0.166 -0.296 0.027 RESID 178 (F): 3.150 0.307 -0.528 -2.470 -1.981 2.380 RESID 179 (D): 0.423 -0.051 0.551 1.070 0.541 0.932 RESID 180 (T): 0.226 -0.125 0.172 0.319 0.001 -0.526 RESID 181 (V): 1.650 0.052 2.635 0.118 0.751 0.956 RESID 182 (A): 2.965 0.700 1.654 1.848 -0.888 2.026 RESID 183 (S): -0.241 -0.163 -2.869 0.710 -0.697 -0.207 RESID 184 (S): 0.173 -0.120 -1.716 -0.382 -0.019 -0.607 RESID 185 (F): 2.988 0.387 -0.700 -0.798 -1.256 -0.715 RESID 186 (H): 6.292 0.600 -0.405 -0.771 -1.844 -0.061 RESID 187 (V): -4.325 -0.008 0.297 -0.476 -1.406 -0.062 DATA CS_STAT_INFO N RMS: 2.585 ppm Count: 164 Average Difference: 0.018 +/- 2.593 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 183 Average Difference: -0.086 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 0.847 ppm Count: 168 Average Difference: 0.004 +/- 0.850 ppm DATA CS_STAT_INFO CA RMS: 0.888 ppm Count: 168 Average Difference: 0.008 +/- 0.891 ppm DATA CS_STAT_INFO CB RMS: 1.143 ppm Count: 152 Average Difference: 0.083 +/- 1.143 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 164 Average Difference: -0.153 +/- 0.496 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 20 (P): HA 4.472 4.472 4.507 -0.035 RESID 20 (P): C 177.006 177.006 176.762 0.244 RESID 20 (P): CA 63.040 63.040 62.780 0.260 RESID 20 (P): CB 32.064 32.064 32.741 -0.677 RESID 21 (L): N 122.423 122.423 121.790 0.633 RESID 21 (L): HA 4.341 4.341 4.493 -0.152 RESID 21 (L): C 177.928 177.928 177.930 -0.002 RESID 21 (L): CA 55.318 55.318 54.590 0.728 RESID 21 (L): CB 42.266 42.266 42.432 -0.166 RESID 21 (L): H 8.551 8.551 8.296 0.255 RESID 22 (G): N 109.759 109.759 109.668 0.091 RESID 22 (G): C 174.309 174.309 174.204 0.105 RESID 22 (G): CA 45.230 45.230 45.120 0.110 RESID 22 (G): H 8.423 8.423 8.356 0.067 RESID 23 (S): N 115.538 115.538 112.604 2.934 RESID 23 (S): HA 4.488 4.488 4.439 0.049 RESID 23 (S): C 174.841 174.841 173.996 0.845 RESID 23 (S): CA 58.329 58.329 58.206 0.123 RESID 23 (S): CB 63.957 63.957 63.644 0.313 RESID 23 (S): H 8.233 8.233 8.419 -0.186 RESID 24 (C): N 120.699 120.699 121.392 -0.693 RESID 24 (C): HA 4.542 4.542 4.771 -0.229 RESID 24 (C): C 175.079 175.079 176.402 -1.323 RESID 24 (C): CA 58.717 58.717 57.596 1.121 RESID 24 (C): CB 27.969 27.969 26.944 1.025 RESID 24 (C): H 8.493 8.493 8.055 0.438 RESID 25 (G): N 110.895 110.895 115.193 -4.298 RESID 25 (G): C 174.402 174.402 174.911 -0.509 RESID 25 (G): CA 45.478 45.478 45.093 0.385 RESID 25 (G): H 8.449 8.449 8.797 -0.348 RESID 26 (G): N 108.733 108.733 109.769 -1.036 RESID 26 (G): C 174.113 174.113 175.264 -1.151 RESID 26 (G): CA 45.180 45.180 44.899 0.281 RESID 26 (G): H 8.236 8.236 8.007 0.229 RESID 27 (V): N 118.903 118.903 119.553 -0.650 RESID 27 (V): HA 4.124 4.124 4.126 -0.002 RESID 27 (V): C 176.630 176.630 176.740 -0.110 RESID 27 (V): CA 62.385 62.385 62.632 -0.247 RESID 27 (V): CB 32.521 32.521 31.686 0.835 RESID 27 (V): H 8.019 8.019 7.597 0.422 RESID 28 (G): N 112.317 112.317 113.962 -1.645 RESID 28 (G): C 174.378 174.378 174.164 0.214 RESID 28 (G): CA 45.346 45.346 44.045 1.301 RESID 28 (G): H 8.483 8.483 8.176 0.307 RESID 29 (I): N 119.788 119.788 117.599 2.189 RESID 29 (I): HA 4.081 4.081 4.181 -0.100 RESID 29 (I): C 176.168 176.168 175.214 0.954 RESID 29 (I): CA 61.412 61.412 60.986 0.426 RESID 29 (I): CB 38.557 38.557 38.705 -0.148 RESID 29 (I): H 7.948 7.948 8.209 -0.261 RESID 30 (A): N 126.009 126.009 124.284 1.725 RESID 30 (A): HA 4.288 4.288 4.473 -0.185 RESID 30 (A): C 177.504 177.504 176.409 1.095 RESID 30 (A): CA 52.865 52.865 52.024 0.841 RESID 30 (A): CB 18.966 18.966 20.049 -1.083 RESID 30 (A): H 8.247 8.247 8.358 -0.111 RESID 31 (S): N 113.949 113.949 117.316 -3.367 RESID 31 (S): HA 4.392 4.392 4.733 -0.341 RESID 31 (S): C 173.644 173.644 172.595 1.049 RESID 31 (S): CA 58.329 58.329 57.750 0.579 RESID 31 (S): CB 63.609 63.609 63.248 0.361 RESID 31 (S): H 8.045 8.045 8.258 -0.213 RESID 32 (L): N 122.240 122.240 125.505 -3.265 RESID 32 (L): HA 4.545 4.545 4.375 0.170 RESID 32 (L): C 176.001 176.001 175.805 0.196 RESID 32 (L): CA 53.877 53.877 53.611 0.266 RESID 32 (L): CB 44.245 44.245 43.889 0.356 RESID 32 (L): H 7.749 7.749 8.575 -0.826 RESID 33 (Q): N 120.685 120.685 121.496 -0.811 RESID 33 (Q): HA 4.382 4.382 4.371 0.011 RESID 33 (Q): C 172.944 172.944 174.026 -1.082 RESID 33 (Q): CA 53.461 53.461 54.249 -0.788 RESID 33 (Q): CB 30.743 30.743 31.780 -1.037 RESID 33 (Q): H 8.780 8.780 7.869 0.911 RESID 34 (R): N 120.341 120.341 118.756 1.585 RESID 34 (R): HA 4.904 4.904 4.763 0.141 RESID 34 (R): C 175.846 175.846 174.427 1.419 RESID 34 (R): CA 55.701 55.701 54.994 0.707 RESID 34 (R): CB 32.742 32.742 33.286 -0.544 RESID 34 (R): H 8.274 8.274 8.337 -0.063 RESID 35 (Y): N 128.733 128.733 123.583 5.150 RESID 35 (Y): HA 4.558 4.558 4.783 -0.225 RESID 35 (Y): C 173.307 173.307 173.095 0.212 RESID 35 (Y): CA 57.733 57.733 58.001 -0.268 RESID 35 (Y): CB 41.583 41.583 42.259 -0.676 RESID 35 (Y): H 9.104 9.104 8.123 0.981 RESID 36 (S): N 119.150 119.150 119.569 -0.419 RESID 36 (S): HA 4.786 4.786 4.942 -0.156 RESID 36 (S): C 172.002 172.002 172.252 -0.250 RESID 36 (S): CA 56.341 56.341 56.562 -0.221 RESID 36 (S): CB 65.327 65.327 66.364 -1.037 RESID 36 (S): H 7.398 7.398 7.498 -0.100 RESID 37 (D): N 124.935 124.935 120.863 4.072 RESID 37 (D): HA 4.671 4.671 4.993 -0.322 RESID 37 (D): C 176.089 176.089 176.599 -0.510 RESID 37 (D): CA 52.809 52.809 53.892 -1.083 RESID 37 (D): CB 42.465 42.465 44.500 -2.035 RESID 37 (D): H 8.607 8.607 8.416 0.191 RESID 38 (T): N 117.032 117.032 116.624 0.408 RESID 38 (T): HA 4.316 4.316 3.980 0.336 RESID 38 (T): C 175.794 175.794 175.725 0.069 RESID 38 (T): CA 63.123 63.123 64.442 -1.319 RESID 38 (T): CB 68.905 68.905 69.140 -0.235 RESID 38 (T): H 8.470 8.470 8.495 -0.025 RESID 39 (K): N 124.893 124.893 121.365 3.528 RESID 39 (K): HA 4.189 4.189 3.983 0.206 RESID 39 (K): C 177.678 177.678 177.255 0.423 RESID 39 (K): CA 58.795 58.795 59.562 -0.768 RESID 39 (K): CB 31.668 31.668 32.544 -0.876 RESID 39 (K): H 8.201 8.201 8.083 0.118 RESID 40 (D): N 118.183 118.183 115.421 2.762 RESID 40 (D): HA 4.821 4.821 4.566 0.255 RESID 40 (D): C 176.752 176.752 176.952 -0.200 RESID 40 (D): CA 54.879 54.879 54.041 0.838 RESID 40 (D): CB 41.869 41.869 41.005 0.864 RESID 40 (D): H 8.480 8.480 8.608 -0.128 RESID 41 (G): N 108.978 108.978 108.283 0.695 RESID 41 (G): C 172.396 172.396 173.028 -0.632 RESID 41 (G): CA 47.116 47.116 45.539 1.577 RESID 41 (G): H 7.421 7.421 8.289 -0.868 RESID 42 (Y): N 112.046 112.046 116.117 -4.071 RESID 42 (Y): HA 5.394 5.394 5.965 -0.571 RESID 42 (Y): C 173.028 173.028 173.075 -0.047 RESID 42 (Y): CA 55.832 55.832 54.489 1.343 RESID 42 (Y): CB 41.854 41.854 41.604 0.250 RESID 42 (Y): H 7.506 7.506 7.891 -0.385 RESID 43 (E): N 117.470 117.470 120.577 -3.107 RESID 43 (E): HA 5.468 5.468 5.038 0.430 RESID 43 (E): C 173.311 173.311 174.371 -1.060 RESID 43 (E): CA 54.231 54.231 55.153 -0.922 RESID 43 (E): CB 33.625 33.625 33.928 -0.303 RESID 43 (E): H 8.934 8.934 8.888 0.046 RESID 44 (F): N 112.795 112.795 116.601 -3.806 RESID 44 (F): HA 4.842 4.842 5.092 -0.250 RESID 44 (F): C 172.776 172.776 173.142 -0.366 RESID 44 (F): CA 56.616 56.616 56.681 -0.065 RESID 44 (F): CB 40.449 40.449 41.596 -1.147 RESID 44 (F): H 8.532 8.532 8.321 0.211 RESID 45 (L): N 119.784 119.784 121.613 -1.829 RESID 45 (L): HA 5.520 5.520 4.971 0.549 RESID 45 (L): C 174.965 174.965 176.692 -1.727 RESID 45 (L): CA 52.774 52.774 53.880 -1.106 RESID 45 (L): CB 44.650 44.650 43.296 1.354 RESID 45 (L): H 9.241 9.241 8.898 0.343 RESID 46 (Y): N 113.008 113.008 118.763 -5.755 RESID 46 (Y): HA 4.913 4.913 4.636 0.277 RESID 46 (Y): C 171.354 171.354 172.362 -1.008 RESID 46 (Y): CA 54.757 54.757 54.319 0.438 RESID 46 (Y): CB 38.147 38.147 37.778 0.369 RESID 46 (Y): H 8.951 8.951 8.325 0.626 RESID 47 (P): HA 4.007 4.007 3.922 0.085 RESID 47 (P): C 176.165 176.165 176.105 0.060 RESID 47 (P): CA 63.318 63.318 62.609 0.709 RESID 47 (P): CB 31.340 31.340 32.072 -0.731 RESID 48 (N): N 119.923 119.923 119.721 0.202 RESID 48 (N): HA 4.263 4.263 4.397 -0.134 RESID 48 (N): C 176.347 176.347 176.138 0.209 RESID 48 (N): CA 55.201 55.201 53.835 1.366 RESID 48 (N): CB 38.588 38.588 39.151 -0.563 RESID 48 (N): H 8.163 8.163 7.755 0.408 RESID 49 (G): N 111.442 111.442 108.449 2.993 RESID 49 (G): C 174.985 174.985 174.798 0.187 RESID 49 (G): CA 45.392 45.392 45.015 0.377 RESID 49 (G): H 8.702 8.702 8.692 0.010 RESID 50 (W): N 122.100 122.100 120.889 1.211 RESID 50 (W): HA 5.342 5.342 5.060 0.282 RESID 50 (W): C 176.370 176.370 177.379 -1.009 RESID 50 (W): CA 57.293 57.293 56.304 0.989 RESID 50 (W): CB 30.104 30.104 29.992 0.112 RESID 50 (W): H 8.008 8.008 7.780 0.228 RESID 51 (I): N 117.163 117.163 121.031 -3.868 RESID 51 (I): HA 4.955 4.955 4.800 0.155 RESID 51 (I): C 175.549 175.549 175.133 0.416 RESID 51 (I): CA 59.228 59.228 59.836 -0.608 RESID 51 (I): CB 42.089 42.089 39.469 2.620 RESID 51 (I): H 9.249 9.249 8.348 0.901 RESID 52 (G): N 111.812 111.812 112.527 -0.715 RESID 52 (G): C 173.956 173.956 173.750 0.206 RESID 52 (G): CA 45.404 45.404 44.193 1.211 RESID 52 (G): H 8.787 8.787 8.493 0.294 RESID 53 (V): N 122.174 122.174 124.533 -2.359 RESID 53 (V): HA 4.144 4.144 4.225 -0.081 RESID 53 (V): C 174.921 174.921 175.006 -0.085 RESID 53 (V): CA 60.657 60.657 60.843 -0.186 RESID 53 (V): CB 34.040 34.040 34.069 -0.029 RESID 53 (V): H 7.763 7.763 8.722 -0.959 RESID 54 (D): N 125.424 125.424 126.789 -1.365 RESID 54 (D): HA 4.589 4.589 4.617 -0.028 RESID 54 (D): C 176.890 176.890 175.763 1.127 RESID 54 (D): CA 54.450 54.450 53.175 1.275 RESID 54 (D): CB 41.173 41.173 40.846 0.327 RESID 54 (D): H 8.425 8.425 8.541 -0.116 RESID 55 (V): N 120.335 120.335 117.943 2.392 RESID 55 (V): HA 4.168 4.168 4.353 -0.185 RESID 55 (V): C 176.785 176.785 175.258 1.527 RESID 55 (V): CA 61.919 61.919 61.182 0.737 RESID 55 (V): CB 31.790 31.790 32.337 -0.547 RESID 55 (V): H 8.215 8.215 8.109 0.106 RESID 56 (K): N 124.881 124.881 123.166 1.715 RESID 56 (K): HA 4.202 4.202 4.299 -0.097 RESID 56 (K): C 177.828 177.828 177.938 -0.110 RESID 56 (K): CA 58.003 58.003 57.326 0.677 RESID 56 (K): CB 31.637 31.637 32.483 -0.846 RESID 56 (K): H 8.331 8.331 8.154 0.177 RESID 57 (G): N 111.152 111.152 112.749 -1.597 RESID 57 (G): C 174.253 174.253 174.092 0.161 RESID 57 (G): CA 45.360 45.360 44.877 0.483 RESID 57 (G): H 8.651 8.651 9.078 -0.427 RESID 58 (A): N 123.085 123.085 122.248 0.837 RESID 58 (A): HA 4.383 4.383 4.396 -0.013 RESID 58 (A): C 177.125 177.125 176.962 0.163 RESID 58 (A): CA 52.354 52.354 51.282 1.072 RESID 58 (A): CB 19.617 19.617 19.585 0.032 RESID 58 (A): H 7.839 7.839 7.524 0.315 RESID 59 (S): N 115.088 115.088 115.518 -0.430 RESID 59 (S): HA 4.688 4.688 4.373 0.315 RESID 59 (S): C 171.885 171.885 173.239 -1.354 RESID 59 (S): CA 56.951 56.951 57.393 -0.442 RESID 59 (S): CB 63.123 63.123 62.592 0.531 RESID 59 (S): H 8.186 8.186 8.239 -0.053 RESID 60 (P): HA 4.349 4.349 4.210 0.139 RESID 60 (P): C 177.660 177.660 177.348 0.312 RESID 60 (P): CA 64.225 64.225 64.450 -0.225 RESID 60 (P): CB 31.541 31.541 31.729 -0.188 RESID 61 (G): N 111.997 111.997 110.869 1.128 RESID 61 (G): C 174.070 174.070 174.088 -0.018 RESID 61 (G): CA 45.614 45.614 44.918 0.696 RESID 61 (G): H 8.730 8.730 8.556 0.174 RESID 62 (V): N 120.539 120.539 123.014 -2.475 RESID 62 (V): HA 4.277 4.277 3.741 0.536 RESID 62 (V): C 175.277 175.277 174.855 0.422 RESID 62 (V): CA 62.927 62.927 64.567 -1.640 RESID 62 (V): CB 31.555 31.555 31.026 0.529 RESID 62 (V): H 7.573 7.573 7.847 -0.274 RESID 63 (D): N 128.619 128.619 127.785 0.834 RESID 63 (D): HA 4.907 4.907 4.822 0.085 RESID 63 (D): C 176.177 176.177 175.458 0.719 RESID 63 (D): CA 55.855 55.855 56.089 -0.234 RESID 63 (D): CB 44.275 44.275 43.264 1.012 RESID 63 (D): H 9.084 9.084 8.161 0.923 RESID 64 (V): N 115.687 115.687 118.205 -2.518 RESID 64 (V): HA 4.310 4.310 4.292 0.018 RESID 64 (V): C 172.853 172.853 173.904 -1.051 RESID 64 (V): CA 61.171 61.171 60.871 0.300 RESID 64 (V): CB 35.908 35.908 35.314 0.594 RESID 64 (V): H 7.314 7.314 7.489 -0.175 RESID 65 (V): N 124.933 124.933 123.747 1.186 RESID 65 (V): HA 5.056 5.056 4.303 0.753 RESID 65 (V): C 175.266 175.266 173.845 1.421 RESID 65 (V): CA 61.082 61.082 61.106 -0.024 RESID 65 (V): CB 36.667 36.667 34.232 2.435 RESID 65 (V): H 8.146 8.146 7.988 0.158 RESID 66 (F): N 122.916 122.916 126.480 -3.564 RESID 66 (F): HA 5.491 5.491 5.118 0.373 RESID 66 (F): C 174.371 174.371 174.642 -0.271 RESID 66 (F): CA 56.529 56.529 56.682 -0.153 RESID 66 (F): CB 44.159 44.159 42.019 2.140 RESID 66 (F): H 8.469 8.469 9.230 -0.761 RESID 67 (R): N 116.381 116.381 120.987 -4.606 RESID 67 (R): HA 4.505 4.505 4.517 -0.012 RESID 67 (R): C 173.455 173.455 174.110 -0.655 RESID 67 (R): CA 53.834 53.834 54.510 -0.676 RESID 67 (R): CB 34.898 34.898 34.044 0.854 RESID 67 (R): H 9.271 9.271 8.464 0.807 RESID 68 (D): N 121.066 121.066 122.910 -1.844 RESID 68 (D): HA 4.051 4.051 4.223 -0.172 RESID 68 (D): C 176.670 176.670 175.899 0.771 RESID 68 (D): CA 54.616 54.616 53.139 1.477 RESID 68 (D): CB 42.901 42.901 41.469 1.432 RESID 68 (D): H 7.165 7.165 8.021 -0.856 RESID 69 (L): N 124.078 124.078 125.831 -1.753 RESID 69 (L): HA 4.025 4.025 4.080 -0.055 RESID 69 (L): C 177.463 177.463 177.452 0.011 RESID 69 (L): CA 57.408 57.408 57.160 0.248 RESID 69 (L): CB 43.149 43.149 42.261 0.888 RESID 69 (L): H 8.314 8.314 8.545 -0.231 RESID 70 (I): N 118.341 118.341 116.624 1.717 RESID 70 (I): HA 4.073 4.073 3.926 0.147 RESID 70 (I): C 177.093 177.093 175.966 1.127 RESID 70 (I): CA 61.858 61.858 63.294 -1.436 RESID 70 (I): CB 38.620 38.620 38.209 0.411 RESID 70 (I): H 8.178 8.178 7.839 0.339 RESID 71 (E): N 122.254 122.254 117.051 5.203 RESID 71 (E): HA 4.384 4.384 4.511 -0.127 RESID 71 (E): C 176.084 176.084 175.348 0.736 RESID 71 (E): CA 54.808 54.808 55.077 -0.269 RESID 71 (E): CB 28.758 28.758 31.174 -2.416 RESID 71 (E): H 8.974 8.974 7.941 1.033 RESID 72 (R): N 121.414 121.414 123.561 -2.147 RESID 72 (R): HA 3.982 3.982 4.075 -0.093 RESID 72 (R): C 176.478 176.478 176.840 -0.362 RESID 72 (R): CA 58.240 58.240 58.468 -0.228 RESID 72 (R): CB 29.964 29.964 30.436 -0.472 RESID 72 (R): H 8.052 8.052 8.469 -0.417 RESID 73 (D): N 117.425 117.425 119.570 -2.145 RESID 73 (D): HA 4.451 4.451 4.492 -0.041 RESID 73 (D): C 173.783 173.783 176.305 -2.522 RESID 73 (D): CA 55.074 55.074 56.027 -0.953 RESID 73 (D): CB 40.742 40.742 40.278 0.464 RESID 73 (D): H 8.455 8.455 8.441 0.014 RESID 74 (E): N 124.050 124.050 119.571 4.479 RESID 74 (E): HA 5.499 5.499 4.729 0.770 RESID 74 (E): C 174.110 174.110 175.002 -0.892 RESID 74 (E): CA 56.478 56.478 56.261 0.217 RESID 74 (E): CB 32.446 32.446 30.860 1.586 RESID 74 (E): H 7.773 7.773 8.075 -0.302 RESID 75 (N): N 119.794 119.794 122.457 -2.663 RESID 75 (N): HA 4.763 4.763 4.811 -0.048 RESID 75 (N): C 171.893 171.893 172.977 -1.084 RESID 75 (N): CA 52.963 52.963 52.841 0.122 RESID 75 (N): CB 42.369 42.369 41.545 0.824 RESID 75 (N): H 8.891 8.891 8.613 0.278 RESID 76 (L): N 116.438 116.438 122.984 -6.546 RESID 76 (L): HA 5.341 5.341 5.035 0.306 RESID 76 (L): C 174.630 174.630 174.404 0.226 RESID 76 (L): CA 52.828 52.828 53.543 -0.715 RESID 76 (L): CB 45.879 45.879 45.718 0.161 RESID 76 (L): H 9.166 9.166 8.637 0.529 RESID 77 (S): N 114.543 114.543 119.199 -4.656 RESID 77 (S): HA 5.432 5.432 4.778 0.654 RESID 77 (S): C 172.602 172.602 172.555 0.047 RESID 77 (S): CA 56.593 56.593 56.821 -0.228 RESID 77 (S): CB 66.720 66.720 65.090 1.630 RESID 77 (S): H 8.352 8.352 8.666 -0.314 RESID 78 (V): N 122.017 122.017 125.408 -3.391 RESID 78 (V): HA 4.969 4.969 4.406 0.563 RESID 78 (V): C 174.861 174.861 174.493 0.368 RESID 78 (V): CA 61.184 61.184 60.485 0.699 RESID 78 (V): CB 33.312 33.312 33.505 -0.194 RESID 78 (V): H 8.306 8.306 8.566 -0.260 RESID 79 (I): N 128.458 128.458 128.085 0.373 RESID 79 (I): HA 4.721 4.721 4.592 0.129 RESID 79 (I): C 175.639 175.639 174.464 1.175 RESID 79 (I): CA 60.244 60.244 60.601 -0.357 RESID 79 (I): CB 41.286 41.286 39.785 1.501 RESID 79 (I): H 9.193 9.193 7.879 1.314 RESID 80 (I): N 129.957 129.957 127.786 2.171 RESID 80 (I): HA 5.042 5.042 5.035 0.007 RESID 80 (I): C 175.727 175.727 175.187 0.540 RESID 80 (I): CA 60.158 60.158 59.978 0.180 RESID 80 (I): CB 39.777 39.777 40.332 -0.555 RESID 80 (I): H 9.140 9.140 8.901 0.239 RESID 81 (S): N 122.084 122.084 121.470 0.614 RESID 81 (S): HA 4.878 4.878 4.771 0.107 RESID 81 (S): C 172.933 172.933 172.235 0.698 RESID 81 (S): CA 56.689 56.689 57.504 -0.815 RESID 81 (S): CB 65.862 65.862 66.931 -1.069 RESID 81 (S): H 9.079 9.079 9.116 -0.037 RESID 82 (E): N 121.983 121.983 121.245 0.738 RESID 82 (E): HA 4.592 4.592 4.684 -0.092 RESID 82 (E): C 176.501 176.501 176.451 0.050 RESID 82 (E): CA 56.841 56.841 55.234 1.607 RESID 82 (E): CB 30.510 30.510 30.846 -0.336 RESID 82 (E): H 8.664 8.664 8.464 0.200 RESID 83 (I): N 121.194 121.194 120.485 0.709 RESID 83 (I): HA 4.577 4.577 4.585 -0.008 RESID 83 (I): C 173.233 173.233 174.404 -1.171 RESID 83 (I): CA 58.798 58.798 58.204 0.594 RESID 83 (I): CB 39.488 39.488 37.912 1.576 RESID 83 (I): H 8.271 8.271 8.048 0.223 RESID 84 (P): HA 4.451 4.451 4.490 -0.039 RESID 84 (P): C 177.697 177.697 176.286 1.411 RESID 84 (P): CA 63.197 63.197 63.369 -0.172 RESID 84 (P): CB 32.065 32.065 32.614 -0.549 RESID 85 (S): N 116.018 116.018 115.967 0.051 RESID 85 (S): HA 4.149 4.149 4.237 -0.088 RESID 85 (S): C 174.387 174.387 175.052 -0.665 RESID 85 (S): CA 60.348 60.348 60.192 0.156 RESID 85 (S): CB 63.402 63.402 63.363 0.039 RESID 85 (S): H 8.465 8.465 8.438 0.027 RESID 86 (D): N 118.568 118.568 116.858 1.710 RESID 86 (D): HA 4.558 4.558 4.663 -0.105 RESID 86 (D): C 175.732 175.732 175.941 -0.209 RESID 86 (D): CA 53.810 53.810 54.321 -0.511 RESID 86 (D): CB 40.218 40.218 40.755 -0.537 RESID 86 (D): H 8.531 8.531 8.349 0.182 RESID 87 (K): N 119.225 119.225 119.131 0.094 RESID 87 (K): HA 4.682 4.682 4.581 0.101 RESID 87 (K): C 175.814 175.814 175.662 0.152 RESID 87 (K): CA 54.861 54.861 55.235 -0.374 RESID 87 (K): CB 33.706 33.706 36.016 -2.310 RESID 87 (K): H 7.653 7.653 7.169 0.484 RESID 88 (T): N 113.175 113.175 111.226 1.949 RESID 88 (T): HA 4.529 4.529 4.527 0.002 RESID 88 (T): C 175.278 175.278 175.276 0.002 RESID 88 (T): CA 60.699 60.699 59.533 1.166 RESID 88 (T): CB 70.710 70.710 71.886 -1.176 RESID 88 (T): H 8.608 8.608 8.209 0.399 RESID 89 (L): N 121.978 121.978 121.681 0.297 RESID 89 (L): HA 3.937 3.937 3.986 -0.049 RESID 89 (L): C 177.698 177.698 177.963 -0.265 RESID 89 (L): CA 57.764 57.764 58.372 -0.608 RESID 89 (L): CB 42.495 42.495 41.838 0.657 RESID 89 (L): H 7.998 7.998 8.841 -0.843 RESID 90 (T): N 106.680 106.680 108.756 -2.076 RESID 90 (T): HA 4.221 4.221 4.052 0.169 RESID 90 (T): C 176.248 176.248 175.759 0.489 RESID 90 (T): CA 63.648 63.648 64.715 -1.067 RESID 90 (T): CB 68.620 68.620 68.702 -0.082 RESID 90 (T): H 7.798 7.798 7.279 0.519 RESID 91 (D): N 120.626 120.626 121.105 -0.479 RESID 91 (D): HA 4.610 4.610 4.505 0.105 RESID 91 (D): C 177.133 177.133 178.577 -1.444 RESID 91 (D): CA 55.601 55.601 56.157 -0.556 RESID 91 (D): CB 41.673 41.673 41.320 0.353 RESID 91 (D): H 7.805 7.805 7.835 -0.030 RESID 92 (L): N 120.238 120.238 119.507 0.731 RESID 92 (L): HA 4.221 4.221 4.064 0.157 RESID 92 (L): C 176.907 176.907 176.551 0.356 RESID 92 (L): CA 55.643 55.643 56.529 -0.886 RESID 92 (L): CB 41.324 41.324 42.785 -1.461 RESID 92 (L): H 8.182 8.182 8.138 0.044 RESID 93 (G): N 105.772 105.772 100.868 4.904 RESID 93 (G): C 173.853 173.853 172.063 1.790 RESID 93 (G): CA 44.028 44.028 44.673 -0.645 RESID 93 (G): H 7.713 7.713 7.332 0.381 RESID 94 (T): N 111.354 111.354 109.893 1.461 RESID 94 (T): HA 4.426 4.426 4.741 -0.315 RESID 94 (T): C 174.396 174.396 176.114 -1.718 RESID 94 (T): CA 61.220 61.220 60.574 0.646 RESID 94 (T): CB 71.400 71.400 71.876 -0.476 RESID 94 (T): H 8.842 8.842 8.183 0.659 RESID 95 (A): N 122.586 122.586 123.776 -1.190 RESID 95 (A): HA 3.326 3.326 4.023 -0.697 RESID 95 (A): C 179.120 179.120 179.596 -0.476 RESID 95 (A): CA 55.624 55.624 55.752 -0.128 RESID 95 (A): CB 16.979 16.979 17.806 -0.827 RESID 95 (A): H 8.861 8.861 8.911 -0.050 RESID 96 (T): N 110.298 110.298 114.547 -4.249 RESID 96 (T): HA 3.479 3.479 3.978 -0.499 RESID 96 (T): C 175.297 175.297 176.662 -1.365 RESID 96 (T): CA 66.314 66.314 66.763 -0.448 RESID 96 (T): CB 68.335 68.335 68.458 -0.123 RESID 96 (T): H 7.757 7.757 7.668 0.089 RESID 97 (D): N 122.829 122.829 122.062 0.767 RESID 97 (D): HA 4.412 4.412 4.606 -0.194 RESID 97 (D): C 179.693 179.693 178.635 1.058 RESID 97 (D): CA 57.994 57.994 57.388 0.606 RESID 97 (D): CB 40.531 40.531 40.783 -0.252 RESID 97 (D): H 7.448 7.448 8.118 -0.670 RESID 98 (V): N 121.175 121.175 119.412 1.763 RESID 98 (V): HA 3.482 3.482 3.803 -0.321 RESID 98 (V): C 178.667 178.667 178.036 0.631 RESID 98 (V): CA 66.557 66.557 66.609 -0.052 RESID 98 (V): CB 31.508 31.508 31.601 -0.093 RESID 98 (V): H 8.390 8.390 8.709 -0.319 RESID 99 (G): N 108.920 108.920 108.340 0.580 RESID 99 (G): C 175.133 175.133 176.129 -0.996 RESID 99 (G): CA 49.050 49.050 47.476 1.574 RESID 99 (G): H 8.630 8.630 7.982 0.648 RESID 100 (Y): N 121.598 121.598 122.053 -0.455 RESID 100 (Y): HA 4.328 4.328 4.274 0.054 RESID 100 (Y): C 179.383 179.383 178.474 0.909 RESID 100 (Y): CA 61.739 61.739 61.528 0.211 RESID 100 (Y): CB 37.099 37.099 38.162 -1.063 RESID 100 (Y): H 8.880 8.880 8.079 0.801 RESID 101 (R): N 121.436 121.436 119.436 2.000 RESID 101 (R): HA 4.087 4.087 4.001 0.086 RESID 101 (R): C 178.906 178.906 178.867 0.039 RESID 101 (R): CA 59.547 59.547 59.745 -0.198 RESID 101 (R): CB 29.623 29.623 30.045 -0.422 RESID 101 (R): H 8.102 8.102 7.955 0.147 RESID 102 (F): N 121.581 121.581 122.582 -1.001 RESID 102 (F): HA 4.387 4.387 4.226 0.161 RESID 102 (F): C 177.731 177.731 176.818 0.913 RESID 102 (F): CA 60.006 60.006 61.338 -1.332 RESID 102 (F): CB 38.241 38.241 39.048 -0.807 RESID 102 (F): H 8.511 8.511 8.704 -0.193 RESID 103 (M): N 117.909 117.909 118.031 -0.122 RESID 103 (M): HA 3.850 3.850 3.792 0.058 RESID 103 (M): C 178.063 178.063 178.330 -0.267 RESID 103 (M): CA 57.352 57.352 57.642 -0.290 RESID 103 (M): CB 33.654 33.654 31.116 2.538 RESID 103 (M): H 8.350 8.350 7.935 0.415 RESID 104 (K): N 118.874 118.874 120.298 -1.424 RESID 104 (K): HA 4.004 4.004 3.941 0.063 RESID 104 (K): C 177.910 177.910 178.833 -0.923 RESID 104 (K): CA 59.448 59.448 59.825 -0.377 RESID 104 (K): CB 31.685 31.685 32.418 -0.733 RESID 104 (K): H 7.578 7.578 7.779 -0.201 RESID 105 (T): N 114.567 114.567 116.464 -1.897 RESID 105 (T): HA 3.949 3.949 3.906 0.043 RESID 105 (T): C 176.912 176.912 176.559 0.353 RESID 105 (T): CA 66.108 66.108 66.841 -0.733 RESID 105 (T): CB 68.909 68.909 68.686 0.223 RESID 105 (T): H 7.667 7.667 7.883 -0.216 RESID 106 (V): N 122.160 122.160 120.083 2.077 RESID 106 (V): HA 3.491 3.491 3.414 0.077 RESID 106 (V): C 178.950 178.950 178.055 0.895 RESID 106 (V): CA 65.824 65.824 65.779 0.045 RESID 106 (V): CB 31.509 31.509 31.138 0.371 RESID 106 (V): H 7.600 7.600 7.952 -0.352 RESID 107 (N): N 120.741 120.741 118.623 2.118 RESID 107 (N): HA 4.490 4.490 4.338 0.152 RESID 107 (N): C 178.483 178.483 176.860 1.623 RESID 107 (N): CA 55.942 55.942 55.566 0.376 RESID 107 (N): CB 37.890 37.890 37.726 0.164 RESID 107 (N): H 8.501 8.501 8.297 0.204 RESID 108 (D): N 121.211 121.211 119.710 1.501 RESID 108 (D): HA 4.480 4.480 4.470 0.010 RESID 108 (D): C 177.598 177.598 177.168 0.430 RESID 108 (D): CA 56.367 56.367 56.831 -0.464 RESID 108 (D): CB 40.242 40.242 40.665 -0.423 RESID 108 (D): H 8.824 8.824 8.336 0.488 RESID 109 (A): N 121.181 121.181 120.481 0.700 RESID 109 (A): HA 4.392 4.392 4.119 0.273 RESID 109 (A): C 177.936 177.936 178.042 -0.106 RESID 109 (A): CA 52.692 52.692 54.035 -1.343 RESID 109 (A): CB 18.889 18.889 19.177 -0.288 RESID 109 (A): H 7.507 7.507 7.440 0.067 RESID 110 (S): N 113.785 113.785 112.991 0.794 RESID 110 (S): HA 4.537 4.537 4.659 -0.122 RESID 110 (S): C 174.252 174.252 175.215 -0.963 RESID 110 (S): CA 58.565 58.565 57.911 0.654 RESID 110 (S): CB 64.795 64.795 64.060 0.735 RESID 110 (S): H 7.611 7.611 7.546 0.065 RESID 111 (Q): N 119.994 119.994 121.385 -1.391 RESID 111 (Q): HA 4.423 4.423 4.131 0.292 RESID 111 (Q): C 176.441 176.441 177.173 -0.732 RESID 111 (Q): CA 55.792 55.792 58.069 -2.277 RESID 111 (Q): CB 28.843 28.843 28.272 0.571 RESID 111 (Q): H 8.414 8.414 8.306 0.108 RESID 112 (G): N 107.948 107.948 109.055 -1.107 RESID 112 (G): C 174.406 174.406 174.828 -0.422 RESID 112 (G): CA 45.942 45.942 46.558 -0.616 RESID 112 (G): H 8.467 8.467 8.418 0.049 RESID 113 (D): N 119.500 119.500 119.299 0.201 RESID 113 (D): HA 4.556 4.556 4.618 -0.062 RESID 113 (D): C 175.438 175.438 175.938 -0.500 RESID 113 (D): CA 54.680 54.680 54.519 0.161 RESID 113 (D): CB 40.194 40.194 41.690 -1.496 RESID 113 (D): H 8.423 8.423 7.872 0.551 RESID 114 (R): N 118.992 118.992 121.872 -2.880 RESID 114 (R): HA 5.061 5.061 4.616 0.445 RESID 114 (R): C 175.699 175.699 174.319 1.380 RESID 114 (R): CA 55.043 55.043 55.997 -0.954 RESID 114 (R): CB 32.640 32.640 31.223 1.417 RESID 114 (R): H 7.507 7.507 7.600 -0.093 RESID 115 (Q): N 121.149 121.149 124.314 -3.165 RESID 115 (Q): HA 4.669 4.669 4.659 0.011 RESID 115 (Q): C 173.696 173.696 173.844 -0.148 RESID 115 (Q): CA 54.557 54.557 54.238 0.319 RESID 115 (Q): CB 32.073 32.073 33.628 -1.555 RESID 115 (Q): H 8.814 8.814 8.276 0.538 RESID 116 (A): N 129.789 129.789 125.023 4.766 RESID 116 (A): HA 5.316 5.316 5.252 0.064 RESID 116 (A): C 176.503 176.503 176.392 0.111 RESID 116 (A): CA 50.814 50.814 50.306 0.508 RESID 116 (A): CB 21.042 21.042 20.695 0.347 RESID 116 (A): H 9.836 9.836 8.424 1.412 RESID 117 (E): N 122.780 122.780 123.146 -0.366 RESID 117 (E): HA 4.603 4.603 4.631 -0.028 RESID 117 (E): C 174.361 174.361 174.947 -0.586 RESID 117 (E): CA 54.320 54.320 54.590 -0.271 RESID 117 (E): CB 33.312 33.312 33.005 0.307 RESID 117 (E): H 9.252 9.252 8.504 0.748 RESID 118 (L): N 127.043 127.043 128.430 -1.387 RESID 118 (L): HA 4.307 4.307 4.407 -0.100 RESID 118 (L): C 176.338 176.338 176.405 -0.067 RESID 118 (L): CA 55.522 55.522 55.059 0.463 RESID 118 (L): CB 42.641 42.641 42.108 0.533 RESID 118 (L): H 8.765 8.765 8.723 0.042 RESID 119 (I): N 128.101 128.101 128.104 -0.003 RESID 119 (I): HA 4.096 4.096 3.909 0.187 RESID 119 (I): C 175.634 175.634 176.681 -1.047 RESID 119 (I): CA 62.403 62.403 63.282 -0.879 RESID 119 (I): CB 39.058 39.058 38.714 0.344 RESID 119 (I): H 9.244 9.244 8.697 0.547 RESID 120 (N): N 114.715 114.715 114.633 0.082 RESID 120 (N): HA 4.955 4.955 4.932 0.023 RESID 120 (N): C 172.326 172.326 173.057 -0.731 RESID 120 (N): CA 53.373 53.373 52.575 0.798 RESID 120 (N): CB 42.887 42.887 42.850 0.037 RESID 120 (N): H 7.989 7.989 7.972 0.017 RESID 121 (A): N 125.011 125.011 123.567 1.444 RESID 121 (A): HA 5.457 5.457 5.276 0.181 RESID 121 (A): C 175.068 175.068 175.716 -0.648 RESID 121 (A): CA 51.359 51.359 51.745 -0.386 RESID 121 (A): CB 22.409 22.409 20.957 1.452 RESID 121 (A): H 8.182 8.182 8.593 -0.411 RESID 122 (E): N 121.148 121.148 120.777 0.371 RESID 122 (E): HA 4.695 4.695 4.527 0.168 RESID 122 (E): C 173.666 173.666 174.109 -0.443 RESID 122 (E): CA 55.093 55.093 54.661 0.432 RESID 122 (E): CB 34.510 34.510 34.627 -0.117 RESID 122 (E): H 8.817 8.817 8.503 0.314 RESID 123 (A): N 124.441 124.441 122.922 1.519 RESID 123 (A): HA 5.527 5.527 5.435 0.092 RESID 123 (A): C 176.479 176.479 176.546 -0.067 RESID 123 (A): CA 51.131 51.131 50.770 0.361 RESID 123 (A): CB 22.851 22.851 21.762 1.089 RESID 123 (A): H 8.860 8.860 8.357 0.503 RESID 124 (R): N 120.892 120.892 120.927 -0.035 RESID 124 (R): HA 4.823 4.823 4.764 0.059 RESID 124 (R): C 172.820 172.820 174.609 -1.789 RESID 124 (R): CA 54.772 54.772 54.696 0.076 RESID 124 (R): CB 33.270 33.270 33.866 -0.596 RESID 124 (R): H 9.209 9.209 8.931 0.278 RESID 125 (D): N 122.706 122.706 123.150 -0.444 RESID 125 (D): HA 5.239 5.239 5.681 -0.442 RESID 125 (D): C 176.097 176.097 175.687 0.410 RESID 125 (D): CA 52.944 52.944 52.529 0.416 RESID 125 (D): CB 43.138 43.138 41.340 1.798 RESID 125 (D): H 8.633 8.633 8.651 -0.018 RESID 126 (E): N 126.120 126.120 123.560 2.560 RESID 126 (E): HA 4.705 4.705 4.621 0.084 RESID 126 (E): C 175.768 175.768 176.222 -0.454 RESID 126 (E): CA 55.017 55.017 55.481 -0.464 RESID 126 (E): CB 30.424 30.424 33.754 -3.329 RESID 126 (E): H 9.152 9.152 9.182 -0.030 RESID 127 (D): N 126.277 126.277 122.359 3.918 RESID 127 (D): HA 4.354 4.354 4.394 -0.040 RESID 127 (D): C 175.414 175.414 176.481 -1.067 RESID 127 (D): CA 55.390 55.390 55.118 0.272 RESID 127 (D): CB 40.242 40.242 39.341 0.901 RESID 127 (D): H 9.067 9.067 9.176 -0.109 RESID 128 (G): N 106.859 106.859 103.030 3.829 RESID 128 (G): C 173.761 173.761 174.092 -0.331 RESID 128 (G): CA 45.242 45.242 45.320 -0.078 RESID 128 (G): H 9.008 9.008 8.345 0.663 RESID 129 (Q): N 123.033 123.033 119.891 3.142 RESID 129 (Q): HA 4.383 4.383 4.585 -0.202 RESID 129 (Q): C 173.901 173.901 174.471 -0.570 RESID 129 (Q): CA 53.936 53.936 54.340 -0.404 RESID 129 (Q): CB 29.183 29.183 31.309 -2.126 RESID 129 (Q): H 7.825 7.825 8.291 -0.466 RESID 130 (V): N 128.263 128.263 121.232 7.031 RESID 130 (V): HA 4.872 4.872 4.975 -0.103 RESID 130 (V): C 175.591 175.591 174.702 0.889 RESID 130 (V): CA 62.103 62.103 61.071 1.032 RESID 130 (V): CB 32.373 32.373 33.873 -1.500 RESID 130 (V): H 8.330 8.330 8.220 0.110 RESID 131 (Y): N 126.702 126.702 124.482 2.220 RESID 131 (Y): HA 5.050 5.050 5.038 0.012 RESID 131 (Y): C 175.477 175.477 175.036 0.441 RESID 131 (Y): CA 56.423 56.423 55.899 0.524 RESID 131 (Y): CB 41.489 41.489 40.546 0.943 RESID 131 (Y): H 9.136 9.136 9.319 -0.183 RESID 132 (Y): N 121.626 121.626 124.001 -2.375 RESID 132 (Y): HA 5.830 5.830 5.112 0.718 RESID 132 (Y): C 175.368 175.368 175.865 -0.497 RESID 132 (Y): CA 54.068 54.068 55.912 -1.844 RESID 132 (Y): CB 39.317 39.317 39.171 0.146 RESID 132 (Y): H 9.577 9.577 9.505 0.072 RESID 133 (T): N 120.018 120.018 121.518 -1.500 RESID 133 (T): HA 5.486 5.486 4.482 1.004 RESID 133 (T): C 174.327 174.327 172.843 1.484 RESID 133 (T): CA 61.648 61.648 62.438 -0.790 RESID 133 (T): CB 69.622 69.622 69.713 -0.091 RESID 133 (T): H 9.351 9.351 9.269 0.082 RESID 134 (L): N 127.249 127.249 129.092 -1.843 RESID 134 (L): HA 5.295 5.295 4.961 0.334 RESID 134 (L): C 174.347 174.347 173.998 0.349 RESID 134 (L): CA 52.628 52.628 54.414 -1.786 RESID 134 (L): CB 44.535 44.535 45.871 -1.336 RESID 134 (L): H 10.010 10.010 9.119 0.891 RESID 135 (E): N 124.969 124.969 127.196 -2.227 RESID 135 (E): HA 5.578 5.578 4.760 0.818 RESID 135 (E): C 175.635 175.635 174.901 0.734 RESID 135 (E): CA 54.139 54.139 54.876 -0.737 RESID 135 (E): CB 32.163 32.163 32.598 -0.435 RESID 135 (E): H 9.109 9.109 8.801 0.308 RESID 136 (Y): N 125.868 125.868 122.891 2.977 RESID 136 (Y): HA 5.275 5.275 5.526 -0.251 RESID 136 (Y): C 170.317 170.317 172.653 -2.336 RESID 136 (Y): CA 56.011 56.011 55.998 0.013 RESID 136 (Y): CB 42.516 42.516 42.123 0.392 RESID 136 (Y): H 8.973 8.973 8.420 0.553 RESID 137 (R): N 115.256 115.256 117.555 -2.299 RESID 137 (R): HA 5.077 5.077 4.353 0.724 RESID 137 (R): C 173.643 173.643 174.271 -0.628 RESID 137 (R): CA 53.123 53.123 54.223 -1.100 RESID 137 (R): CB 33.185 33.185 34.081 -0.896 RESID 137 (R): H 8.920 8.920 8.557 0.363 RESID 138 (V): N 119.767 119.767 117.623 2.144 RESID 138 (V): HA 4.786 4.786 5.143 -0.357 RESID 138 (V): C 174.355 174.355 174.226 0.129 RESID 138 (V): CA 61.783 61.783 59.731 2.052 RESID 138 (V): CB 34.162 34.162 33.557 0.605 RESID 138 (V): H 8.430 8.430 8.336 0.094 RESID 139 (L): N 129.915 129.915 123.164 6.751 RESID 139 (L): HA 5.085 5.085 5.058 0.027 RESID 139 (L): C 176.376 176.376 174.748 1.628 RESID 139 (L): CA 54.659 54.659 54.122 0.537 RESID 139 (L): CB 44.122 44.122 45.206 -1.083 RESID 139 (L): H 9.333 9.333 8.471 0.862 RESID 140 (V): N 120.956 120.956 121.722 -0.766 RESID 140 (V): HA 4.375 4.375 4.456 -0.081 RESID 140 (V): C 177.264 177.264 177.411 -0.147 RESID 140 (V): CA 61.468 61.468 60.575 0.893 RESID 140 (V): CB 32.874 32.874 33.143 -0.269 RESID 140 (V): H 8.655 8.655 7.905 0.750 RESID 141 (G): N 119.059 119.059 118.564 0.495 RESID 141 (G): C 174.482 174.482 174.239 0.243 RESID 141 (G): CA 47.168 47.168 46.481 0.687 RESID 141 (G): H 8.940 8.940 8.401 0.539 RESID 142 (D): N 124.652 124.652 124.936 -0.284 RESID 142 (D): HA 4.634 4.634 4.786 -0.152 RESID 142 (D): C 175.588 175.588 175.113 0.475 RESID 142 (D): CA 54.390 54.390 53.537 0.853 RESID 142 (D): CB 41.264 41.264 40.869 0.395 RESID 142 (D): H 8.722 8.722 8.459 0.263 RESID 143 (N): N 118.203 118.203 118.395 -0.192 RESID 143 (N): HA 4.927 4.927 4.951 -0.024 RESID 143 (N): C 174.095 174.095 173.473 0.622 RESID 143 (N): CA 52.406 52.406 52.050 0.356 RESID 143 (N): CB 41.063 41.063 41.352 -0.289 RESID 143 (N): H 8.023 8.023 7.978 0.045 RESID 144 (V): N 123.424 123.424 120.817 2.607 RESID 144 (V): HA 4.080 4.080 4.072 0.008 RESID 144 (V): C 175.767 175.767 175.159 0.608 RESID 144 (V): CA 63.309 63.309 61.640 1.669 RESID 144 (V): H 8.857 8.857 8.483 0.374 RESID 145 (E): N 130.709 130.709 128.916 1.793 RESID 145 (E): HA 4.405 4.405 4.242 0.163 RESID 145 (E): C 176.522 176.522 176.192 0.330 RESID 145 (E): CA 57.964 57.964 58.620 -0.656 RESID 145 (E): CB 32.355 32.355 30.905 1.450 RESID 145 (E): H 9.487 9.487 8.888 0.599 RESID 146 (R): N 113.222 113.222 112.460 0.762 RESID 146 (R): HA 5.061 5.061 4.637 0.424 RESID 146 (R): C 172.055 172.055 173.689 -1.634 RESID 146 (R): CA 54.381 54.381 55.420 -1.039 RESID 146 (R): CB 32.991 32.991 31.549 1.442 RESID 146 (R): H 7.657 7.657 7.564 0.093 RESID 147 (H): N 125.158 125.158 117.354 7.804 RESID 147 (H): HA 4.632 4.632 4.539 0.093 RESID 147 (H): C 172.407 172.407 173.248 -0.841 RESID 147 (H): CA 54.196 54.196 55.775 -1.579 RESID 147 (H): CB 31.936 31.936 31.361 0.575 RESID 147 (H): H 9.295 9.295 8.449 0.846 RESID 148 (D): N 122.383 122.383 121.195 1.188 RESID 148 (D): HA 6.127 6.127 4.968 1.159 RESID 148 (D): C 174.350 174.350 173.537 0.813 RESID 148 (D): CA 51.947 51.947 52.693 -0.746 RESID 148 (D): CB 42.968 42.968 44.508 -1.540 RESID 148 (D): H 8.879 8.879 8.061 0.818 RESID 149 (L): N 121.444 121.444 123.662 -2.218 RESID 149 (L): HA 5.289 5.289 4.759 0.530 RESID 149 (L): C 174.289 174.289 174.246 0.043 RESID 149 (L): CA 53.858 53.858 53.291 0.567 RESID 149 (L): CB 47.868 47.868 45.911 1.957 RESID 149 (L): H 8.916 8.916 8.365 0.551 RESID 150 (A): N 128.498 128.498 129.285 -0.787 RESID 150 (A): HA 6.030 6.030 5.591 0.439 RESID 150 (A): C 176.044 176.044 175.883 0.161 RESID 150 (A): CA 49.401 49.401 50.124 -0.723 RESID 150 (A): CB 21.823 21.823 22.403 -0.580 RESID 150 (A): H 9.920 9.920 9.361 0.559 RESID 151 (S): N 116.937 116.937 118.741 -1.804 RESID 151 (S): HA 5.812 5.812 5.561 0.251 RESID 151 (S): C 173.367 173.367 173.319 0.048 RESID 151 (S): CA 56.394 56.394 56.972 -0.578 RESID 151 (S): CB 65.448 65.448 65.822 -0.374 RESID 151 (S): H 9.360 9.360 8.837 0.523 RESID 152 (V): N 126.011 126.011 125.685 0.326 RESID 152 (V): HA 5.409 5.409 4.689 0.720 RESID 152 (V): C 175.735 175.735 174.928 0.807 RESID 152 (V): CA 60.163 60.163 61.261 -1.098 RESID 152 (V): CB 35.920 35.920 33.639 2.281 RESID 152 (V): H 9.558 9.558 9.112 0.446 RESID 153 (T): N 118.998 118.998 123.578 -4.580 RESID 153 (T): HA 4.723 4.723 4.867 -0.144 RESID 153 (T): C 171.746 171.746 173.358 -1.612 RESID 153 (T): CA 61.221 61.221 61.409 -0.188 RESID 153 (T): CB 69.300 69.300 72.820 -3.520 RESID 153 (T): H 8.960 8.960 9.187 -0.227 RESID 154 (T): N 109.883 109.883 116.538 -6.655 RESID 154 (T): HA 5.636 5.636 5.388 0.248 RESID 154 (T): C 173.904 173.904 174.077 -0.173 RESID 154 (T): CA 58.391 58.391 59.565 -1.174 RESID 154 (T): CB 71.387 71.387 70.537 0.850 RESID 154 (T): H 7.940 7.940 8.426 -0.486 RESID 155 (N): N 115.138 115.138 121.540 -6.402 RESID 155 (N): HA 4.906 4.906 4.811 0.095 RESID 155 (N): C 174.994 174.994 175.134 -0.140 RESID 155 (N): CA 54.345 54.345 53.302 1.043 RESID 155 (N): CB 41.807 41.807 40.156 1.651 RESID 155 (N): H 8.938 8.938 8.545 0.393 RESID 156 (R): N 125.040 125.040 125.510 -0.470 RESID 156 (R): HA 3.957 3.957 4.035 -0.078 RESID 156 (R): C 175.870 175.870 175.893 -0.023 RESID 156 (R): CA 57.124 57.124 56.561 0.563 RESID 156 (R): CB 27.659 27.659 28.962 -1.304 RESID 156 (R): H 9.364 9.364 8.832 0.532 RESID 157 (G): N 104.408 104.408 101.068 3.340 RESID 157 (G): C 173.563 173.563 173.662 -0.099 RESID 157 (G): CA 45.821 45.821 44.861 0.960 RESID 157 (G): H 8.862 8.862 8.197 0.665 RESID 158 (K): N 117.999 117.999 121.669 -3.670 RESID 158 (K): HA 4.960 4.960 4.578 0.382 RESID 158 (K): C 174.527 174.527 175.259 -0.732 RESID 158 (K): CA 53.722 53.722 55.092 -1.370 RESID 158 (K): CB 34.864 34.864 33.126 1.738 RESID 158 (K): H 7.718 7.718 7.491 0.227 RESID 159 (L): N 124.332 124.332 127.075 -2.743 RESID 159 (L): HA 4.630 4.630 4.446 0.184 RESID 159 (L): C 175.337 175.337 175.082 0.255 RESID 159 (L): CA 54.238 54.238 54.419 -0.181 RESID 159 (L): CB 43.872 43.872 43.095 0.777 RESID 159 (L): H 9.006 9.006 9.107 -0.101 RESID 160 (I): N 128.619 128.619 127.575 1.044 RESID 160 (I): HA 4.729 4.729 4.592 0.137 RESID 160 (I): C 173.414 173.414 174.734 -1.320 RESID 160 (I): CA 61.233 61.233 60.257 0.976 RESID 160 (I): CB 40.184 40.184 40.837 -0.653 RESID 160 (I): H 9.129 9.129 9.152 -0.023 RESID 161 (T): N 122.266 122.266 123.148 -0.882 RESID 161 (T): HA 4.797 4.797 5.234 -0.437 RESID 161 (T): C 171.903 171.903 173.264 -1.361 RESID 161 (T): CA 61.666 61.666 61.377 0.289 RESID 161 (T): CB 70.025 70.025 70.981 -0.956 RESID 161 (T): H 8.818 8.818 8.501 0.317 RESID 162 (F): N 130.742 130.742 127.148 3.594 RESID 162 (F): HA 4.790 4.790 4.660 0.130 RESID 162 (F): C 173.404 173.404 173.456 -0.052 RESID 162 (F): CA 55.220 55.220 56.907 -1.687 RESID 162 (F): CB 39.740 39.740 41.504 -1.764 RESID 162 (F): H 9.219 9.219 9.146 0.073 RESID 163 (D): N 127.154 127.154 127.710 -0.556 RESID 163 (D): HA 4.956 4.956 5.477 -0.521 RESID 163 (D): C 174.933 174.933 174.477 0.456 RESID 163 (D): CA 53.410 53.410 52.362 1.048 RESID 163 (D): CB 43.324 43.324 43.877 -0.553 RESID 163 (D): H 8.862 8.862 8.114 0.748 RESID 164 (L): N 131.658 131.658 126.574 5.084 RESID 164 (L): HA 4.595 4.595 4.759 -0.164 RESID 164 (L): C 174.511 174.511 175.907 -1.396 RESID 164 (L): CA 53.971 53.971 54.267 -0.296 RESID 164 (L): CB 43.097 43.097 45.342 -2.245 RESID 164 (L): H 8.938 8.938 9.032 -0.094 RESID 165 (S): N 114.966 114.966 118.198 -3.232 RESID 165 (S): HA 5.186 5.186 5.278 -0.092 RESID 165 (S): C 173.417 173.417 173.336 0.081 RESID 165 (S): CA 56.600 56.600 58.045 -1.445 RESID 165 (S): CB 67.205 67.205 66.302 0.903 RESID 165 (S): H 8.995 8.995 8.638 0.357 RESID 166 (T): N 118.620 118.620 119.365 -0.745 RESID 166 (T): HA 5.144 5.144 4.767 0.377 RESID 166 (T): C 173.151 173.151 172.823 0.328 RESID 166 (T): CA 60.362 60.362 61.280 -0.918 RESID 166 (T): CB 69.214 69.214 73.215 -4.001 RESID 166 (T): H 8.614 8.614 8.018 0.597 RESID 167 (A): N 124.595 124.595 124.631 -0.036 RESID 167 (A): HA 4.605 4.605 4.270 0.335 RESID 167 (A): C 179.460 179.460 178.128 1.332 RESID 167 (A): CA 51.556 51.556 52.710 -1.154 RESID 167 (A): CB 20.258 20.258 19.616 0.641 RESID 167 (A): H 8.107 8.107 8.772 -0.665 RESID 168 (E): N 123.906 123.906 123.558 0.348 RESID 168 (E): HA 4.498 4.498 3.973 0.525 RESID 168 (E): C 178.587 178.587 177.753 0.834 RESID 168 (E): CA 58.946 58.946 59.938 -0.992 RESID 168 (E): CB 28.707 28.707 29.762 -1.055 RESID 168 (E): H 8.471 8.471 9.063 -0.592 RESID 169 (D): N 114.005 114.005 118.863 -4.858 RESID 169 (D): HA 4.483 4.483 4.465 0.018 RESID 169 (D): C 177.260 177.260 178.196 -0.936 RESID 169 (D): CA 55.918 55.918 57.041 -1.123 RESID 169 (D): CB 40.085 40.085 40.343 -0.258 RESID 169 (D): H 8.575 8.575 8.837 -0.262 RESID 170 (R): N 118.283 118.283 119.218 -0.935 RESID 170 (R): HA 4.331 4.331 4.400 -0.069 RESID 170 (R): C 177.094 177.094 178.018 -0.924 RESID 170 (R): CA 55.836 55.836 57.153 -1.317 RESID 170 (R): CB 31.984 31.984 30.673 1.311 RESID 170 (R): H 7.663 7.663 8.017 -0.354 RESID 171 (W): N 122.336 122.336 123.719 -1.383 RESID 171 (W): HA 3.910 3.910 4.565 -0.655 RESID 171 (W): C 175.820 175.820 176.786 -0.966 RESID 171 (W): CA 60.876 60.876 62.035 -1.159 RESID 171 (W): CB 29.408 29.408 29.346 0.062 RESID 171 (W): H 7.689 7.689 8.564 -0.875 RESID 172 (D): N 114.179 114.179 116.997 -2.818 RESID 172 (D): HA 4.017 4.017 4.492 -0.475 RESID 172 (D): C 178.442 178.442 179.304 -0.862 RESID 172 (D): CA 57.503 57.503 57.449 0.054 RESID 172 (D): CB 40.164 40.164 40.909 -0.745 RESID 172 (D): H 8.690 8.690 8.061 0.629 RESID 173 (T): N 114.661 114.661 115.876 -1.215 RESID 173 (T): HA 3.990 3.990 4.146 -0.156 RESID 173 (T): C 175.985 175.985 175.866 0.119 RESID 173 (T): CA 65.585 65.585 65.395 0.190 RESID 173 (T): CB 69.076 69.076 69.109 -0.033 RESID 173 (T): H 7.635 7.635 7.458 0.177 RESID 174 (V): N 113.687 113.687 113.808 -0.121 RESID 174 (V): HA 4.277 4.277 4.336 -0.059 RESID 174 (V): C 176.185 176.185 175.190 0.995 RESID 174 (V): CA 61.444 61.444 60.055 1.389 RESID 174 (V): CB 33.153 33.153 30.227 2.925 RESID 174 (V): H 7.447 7.447 8.048 -0.601 RESID 175 (K): N 123.084 123.084 120.279 2.805 RESID 175 (K): HA 2.844 2.844 3.660 -0.816 RESID 175 (K): C 177.321 177.321 178.286 -0.965 RESID 175 (K): CA 60.219 60.219 59.543 0.676 RESID 175 (K): CB 30.195 30.195 31.467 -1.272 RESID 175 (K): H 7.548 7.548 7.064 0.484 RESID 176 (S): N 114.046 114.046 114.679 -0.633 RESID 176 (S): HA 3.820 3.820 4.221 -0.401 RESID 176 (S): C 176.927 176.927 176.068 0.859 RESID 176 (S): CA 61.600 61.600 60.017 1.583 RESID 176 (S): CB 62.048 62.048 62.333 -0.285 RESID 176 (S): H 8.161 8.161 8.094 0.067 RESID 177 (L): N 126.125 126.125 122.776 3.349 RESID 177 (L): HA 4.173 4.173 3.802 0.371 RESID 177 (L): C 178.403 178.403 177.999 0.404 RESID 177 (L): CA 57.702 57.702 57.845 -0.143 RESID 177 (L): CB 41.076 41.076 41.246 -0.170 RESID 177 (L): H 7.587 7.587 7.225 0.362 RESID 178 (F): N 119.582 119.582 117.560 2.022 RESID 178 (F): HA 4.282 4.282 4.030 0.252 RESID 178 (F): C 177.277 177.277 177.933 -0.656 RESID 178 (F): CA 58.710 58.710 61.380 -2.671 RESID 178 (F): CB 35.540 35.540 37.411 -1.871 RESID 178 (F): H 9.067 9.067 6.751 2.316 RESID 179 (D): N 120.599 120.599 120.007 0.592 RESID 179 (D): HA 4.340 4.340 4.490 -0.150 RESID 179 (D): C 179.216 179.216 178.944 0.272 RESID 179 (D): CA 57.902 57.902 57.468 0.434 RESID 179 (D): CB 40.957 40.957 40.059 0.898 RESID 179 (D): H 8.578 8.578 7.773 0.805 RESID 180 (T): N 118.300 118.300 117.485 0.815 RESID 180 (T): HA 3.849 3.849 4.088 -0.239 RESID 180 (T): C 176.875 176.875 176.905 -0.030 RESID 180 (T): CA 66.977 66.977 66.654 0.323 RESID 180 (T): CB 68.886 68.886 68.831 0.055 RESID 180 (T): H 7.771 7.771 8.529 -0.758 RESID 181 (V): N 123.234 123.234 121.111 2.123 RESID 181 (V): HA 3.594 3.594 3.815 -0.221 RESID 181 (V): C 180.016 180.016 177.495 2.521 RESID 181 (V): CA 66.756 66.756 66.222 0.534 RESID 181 (V): CB 31.712 31.712 31.314 0.398 RESID 181 (V): H 8.831 8.831 8.487 0.344 RESID 182 (A): N 124.654 124.654 121.536 3.118 RESID 182 (A): HA 4.262 4.262 4.292 -0.030 RESID 182 (A): C 180.510 180.510 179.372 1.138 RESID 182 (A): CA 56.459 56.459 55.241 1.218 RESID 182 (A): CB 17.563 17.563 18.273 -0.710 RESID 182 (A): H 9.662 9.662 8.557 1.105 RESID 183 (S): N 112.325 112.325 111.687 0.638 RESID 183 (S): HA 4.173 4.173 4.447 -0.274 RESID 183 (S): C 173.817 173.817 175.986 -2.169 RESID 183 (S): CA 61.155 61.155 59.442 1.713 RESID 183 (S): CB 63.140 63.140 63.608 -0.468 RESID 183 (S): H 7.988 7.988 7.982 0.006 RESID 184 (S): N 117.332 117.332 116.182 1.150 RESID 184 (S): HA 4.356 4.356 4.369 -0.013 RESID 184 (S): C 174.163 174.163 175.773 -1.610 RESID 184 (S): CA 59.502 59.502 60.112 -0.611 RESID 184 (S): CB 63.416 63.416 63.495 -0.079 RESID 184 (S): H 7.766 7.766 7.720 0.046 RESID 185 (F): N 124.827 124.827 122.388 2.439 RESID 185 (F): HA 5.163 5.163 4.549 0.614 RESID 185 (F): C 174.545 174.545 174.576 -0.031 RESID 185 (F): CA 57.502 57.502 57.869 -0.367 RESID 185 (F): CB 38.390 38.390 38.590 -0.200 RESID 185 (F): H 7.101 7.101 7.495 -0.394 RESID 186 (H): N 127.050 127.050 122.309 4.741 RESID 186 (H): HA 5.153 5.153 4.467 0.686 RESID 186 (H): C 172.836 172.836 173.357 -0.521 RESID 186 (H): CA 54.156 54.156 54.840 -0.684 RESID 186 (H): CB 32.003 32.003 34.122 -2.119 RESID 186 (H): H 8.645 8.645 8.657 -0.012 RESID 187 (V): N 114.268 114.268 118.216 -3.948 RESID 187 (V): HA 5.160 5.160 5.355 -0.195 RESID 187 (V): C 174.449 174.449 174.401 0.048 RESID 187 (V): CA 58.353 58.353 59.221 -0.868 RESID 187 (V): CB 33.409 33.409 34.864 -1.455 RESID 187 (V): H 7.466 7.466 7.415 0.051 N HA C CA CB H RESID 21 (L): 0.633 -0.152 -0.002 0.728 -0.166 0.255 RESID 22 (G): 0.091 ----- 0.105 0.110 ----- 0.067 RESID 23 (S): 2.934 0.049 0.845 0.123 0.313 -0.186 RESID 24 (C): -0.693 -0.229 -1.323 1.121 1.025 0.438 RESID 25 (G): -4.298 ----- -0.509 0.385 ----- -0.348 RESID 26 (G): -1.036 ----- -1.151 0.281 ----- 0.229 RESID 27 (V): -0.650 -0.002 -0.110 -0.247 0.835 0.422 RESID 28 (G): -1.645 ----- 0.214 1.301 ----- 0.307 RESID 29 (I): 2.189 -0.100 0.954 0.426 -0.148 -0.261 RESID 30 (A): 1.725 -0.185 1.095 0.841 -1.083 -0.111 RESID 31 (S): -3.367 -0.341 1.049 0.579 0.361 -0.213 RESID 32 (L): -3.265 0.170 0.196 0.266 0.356 -0.826 RESID 33 (Q): -0.811 0.011 -1.082 -0.788 -1.037 0.911 RESID 34 (R): 1.585 0.141 1.419 0.707 -0.544 -0.063 RESID 35 (Y): 5.150 -0.225 0.212 -0.268 -0.676 0.981 RESID 36 (S): -0.419 -0.156 -0.250 -0.221 -1.037 -0.100 RESID 37 (D): 4.072 -0.322 -0.510 -1.083 -2.035 0.191 RESID 38 (T): 0.408 0.336 0.069 -1.319 -0.235 -0.025 RESID 39 (K): 3.528 0.206 0.423 -0.768 -0.876 0.118 RESID 40 (D): 2.762 0.255 -0.200 0.838 0.864 -0.128 RESID 41 (G): 0.695 ----- -0.632 1.577 ----- -0.868 RESID 42 (Y): -4.071 -0.571 -0.047 1.343 0.250 -0.385 RESID 43 (E): -3.107 0.430 -1.060 -0.922 -0.303 0.046 RESID 44 (F): -3.806 -0.250 -0.366 -0.065 -1.147 0.211 RESID 45 (L): -1.829 0.549 -1.727 -1.106 1.354 0.343 RESID 46 (Y): -5.755 0.277 -1.008 0.438 0.369 0.626 RESID 47 (P): ----- 0.085 0.060 0.709 -0.731 ----- RESID 48 (N): 0.202 -0.134 0.209 1.366 -0.563 0.408 RESID 49 (G): 2.993 ----- 0.187 0.377 ----- 0.010 RESID 50 (W): 1.211 0.282 -1.009 0.989 0.112 0.228 RESID 51 (I): -3.868 0.155 0.416 -0.608 2.620 0.901 RESID 52 (G): -0.715 ----- 0.206 1.211 ----- 0.294 RESID 53 (V): -2.359 -0.081 -0.085 -0.186 -0.029 -0.959 RESID 54 (D): -1.365 -0.028 1.127 1.275 0.327 -0.116 RESID 55 (V): 2.392 -0.185 1.527 0.737 -0.547 0.106 RESID 56 (K): 1.715 -0.097 -0.110 0.677 -0.846 0.177 RESID 57 (G): -1.597 ----- 0.161 0.483 ----- -0.427 RESID 58 (A): 0.837 -0.013 0.163 1.072 0.032 0.315 RESID 59 (S): -0.430 0.315 -1.354 -0.442 0.531 -0.053 RESID 60 (P): ----- 0.139 0.312 -0.225 -0.188 ----- RESID 61 (G): 1.128 ----- -0.018 0.696 ----- 0.174 RESID 62 (V): -2.475 0.536 0.422 -1.640 0.529 -0.274 RESID 63 (D): 0.834 0.085 0.719 -0.234 1.012 0.923 RESID 64 (V): -2.518 0.018 -1.051 0.300 0.594 -0.175 RESID 65 (V): 1.186 0.753 1.421 -0.024 2.435 0.158 RESID 66 (F): -3.564 0.373 -0.271 -0.153 2.140 -0.761 RESID 67 (R): -4.606 -0.012 -0.655 -0.676 0.854 0.807 RESID 68 (D): -1.844 -0.172 0.771 1.477 1.432 -0.856 RESID 69 (L): -1.753 -0.055 0.011 0.248 0.888 -0.231 RESID 70 (I): 1.717 0.147 1.127 -1.436 0.411 0.339 RESID 71 (E): 5.203 -0.127 0.736 -0.269 -2.416 1.033 RESID 72 (R): -2.147 -0.093 -0.362 -0.228 -0.472 -0.417 RESID 73 (D): -2.145 -0.041 -2.522 -0.953 0.464 0.014 RESID 74 (E): 4.479 0.770 -0.892 0.217 1.586 -0.302 RESID 75 (N): -2.663 -0.048 -1.084 0.122 0.824 0.278 RESID 76 (L): -6.546 0.306 0.226 -0.715 0.161 0.529 RESID 77 (S): -4.656 0.654 0.047 -0.228 1.630 -0.314 RESID 78 (V): -3.391 0.563 0.368 0.699 -0.194 -0.260 RESID 79 (I): 0.373 0.129 1.175 -0.357 1.501 1.314 RESID 80 (I): 2.171 0.007 0.540 0.180 -0.555 0.239 RESID 81 (S): 0.614 0.107 0.698 -0.815 -1.069 -0.037 RESID 82 (E): 0.738 -0.092 0.050 1.607 -0.336 0.200 RESID 83 (I): 0.709 -0.008 -1.171 0.594 1.576 0.223 RESID 84 (P): ----- -0.039 1.411 -0.172 -0.549 ----- RESID 85 (S): 0.051 -0.088 -0.665 0.156 0.039 0.027 RESID 86 (D): 1.710 -0.105 -0.209 -0.511 -0.537 0.182 RESID 87 (K): 0.094 0.101 0.152 -0.374 -2.310 0.484 RESID 88 (T): 1.949 0.002 0.002 1.166 -1.176 0.399 RESID 89 (L): 0.297 -0.049 -0.265 -0.608 0.657 -0.843 RESID 90 (T): -2.076 0.169 0.489 -1.067 -0.082 0.519 RESID 91 (D): -0.479 0.105 -1.444 -0.556 0.353 -0.030 RESID 92 (L): 0.731 0.157 0.356 -0.886 -1.461 0.044 RESID 93 (G): 4.904 ----- 1.790 -0.645 ----- 0.381 RESID 94 (T): 1.461 -0.315 -1.718 0.646 -0.476 0.659 RESID 95 (A): -1.190 -0.697 -0.476 -0.128 -0.827 -0.050 RESID 96 (T): -4.249 -0.499 -1.365 -0.448 -0.123 0.089 RESID 97 (D): 0.767 -0.194 1.058 0.606 -0.252 -0.670 RESID 98 (V): 1.763 -0.321 0.631 -0.052 -0.093 -0.319 RESID 99 (G): 0.580 ----- -0.996 1.574 ----- 0.648 RESID 100 (Y): -0.455 0.054 0.909 0.211 -1.063 0.801 RESID 101 (R): 2.000 0.086 0.039 -0.198 -0.422 0.147 RESID 102 (F): -1.001 0.161 0.913 -1.332 -0.807 -0.193 RESID 103 (M): -0.122 0.058 -0.267 -0.290 2.538 0.415 RESID 104 (K): -1.424 0.063 -0.923 -0.377 -0.733 -0.201 RESID 105 (T): -1.897 0.043 0.353 -0.733 0.223 -0.216 RESID 106 (V): 2.077 0.077 0.895 0.045 0.371 -0.352 RESID 107 (N): 2.118 0.152 1.623 0.376 0.164 0.204 RESID 108 (D): 1.501 0.010 0.430 -0.464 -0.423 0.488 RESID 109 (A): 0.700 0.273 -0.106 -1.343 -0.288 0.067 RESID 110 (S): 0.794 -0.122 -0.963 0.654 0.735 0.065 RESID 111 (Q): -1.391 0.292 -0.732 -2.277 0.571 0.108 RESID 112 (G): -1.107 ----- -0.422 -0.616 ----- 0.049 RESID 113 (D): 0.201 -0.062 -0.500 0.161 -1.496 0.551 RESID 114 (R): -2.880 0.445 1.380 -0.954 1.417 -0.093 RESID 115 (Q): -3.165 0.011 -0.148 0.319 -1.555 0.538 RESID 116 (A): 4.766 0.064 0.111 0.508 0.347 1.412 RESID 117 (E): -0.366 -0.028 -0.586 -0.271 0.307 0.748 RESID 118 (L): -1.387 -0.100 -0.067 0.463 0.533 0.042 RESID 119 (I): -0.003 0.187 -1.047 -0.879 0.344 0.547 RESID 120 (N): 0.082 0.023 -0.731 0.798 0.037 0.017 RESID 121 (A): 1.444 0.181 -0.648 -0.386 1.452 -0.411 RESID 122 (E): 0.371 0.168 -0.443 0.432 -0.117 0.314 RESID 123 (A): 1.519 0.092 -0.067 0.361 1.089 0.503 RESID 124 (R): -0.035 0.059 -1.789 0.076 -0.596 0.278 RESID 125 (D): -0.444 -0.442 0.410 0.416 1.798 -0.018 RESID 126 (E): 2.560 0.084 -0.454 -0.464 -3.329 -0.030 RESID 127 (D): 3.918 -0.040 -1.067 0.272 0.901 -0.109 RESID 128 (G): 3.829 ----- -0.331 -0.078 ----- 0.663 RESID 129 (Q): 3.142 -0.202 -0.570 -0.404 -2.126 -0.466 RESID 130 (V): 7.031 -0.103 0.889 1.032 -1.500 0.110 RESID 131 (Y): 2.220 0.012 0.441 0.524 0.943 -0.183 RESID 132 (Y): -2.375 0.718 -0.497 -1.844 0.146 0.072 RESID 133 (T): -1.500 1.004 1.484 -0.790 -0.091 0.082 RESID 134 (L): -1.843 0.334 0.349 -1.786 -1.336 0.891 RESID 135 (E): -2.227 0.818 0.734 -0.737 -0.435 0.308 RESID 136 (Y): 2.977 -0.251 -2.336 0.013 0.392 0.553 RESID 137 (R): -2.299 0.724 -0.628 -1.100 -0.896 0.363 RESID 138 (V): 2.144 -0.357 0.129 2.052 0.605 0.094 RESID 139 (L): 6.751 0.027 1.628 0.537 -1.083 0.862 RESID 140 (V): -0.766 -0.081 -0.147 0.893 -0.269 0.750 RESID 141 (G): 0.495 ----- 0.243 0.687 ----- 0.539 RESID 142 (D): -0.284 -0.152 0.475 0.853 0.395 0.263 RESID 143 (N): -0.192 -0.024 0.622 0.356 -0.289 0.045 RESID 144 (V): 2.607 0.008 0.608 1.669 ----- 0.374 RESID 145 (E): 1.793 0.163 0.330 -0.656 1.450 0.599 RESID 146 (R): 0.762 0.424 -1.634 -1.039 1.442 0.093 RESID 147 (H): 7.804 0.093 -0.841 -1.579 0.575 0.846 RESID 148 (D): 1.188 1.159 0.813 -0.746 -1.540 0.818 RESID 149 (L): -2.218 0.530 0.043 0.567 1.957 0.551 RESID 150 (A): -0.787 0.439 0.161 -0.723 -0.580 0.559 RESID 151 (S): -1.804 0.251 0.048 -0.578 -0.374 0.523 RESID 152 (V): 0.326 0.720 0.807 -1.098 2.281 0.446 RESID 153 (T): -4.580 -0.144 -1.612 -0.188 -3.520 -0.227 RESID 154 (T): -6.655 0.248 -0.173 -1.174 0.850 -0.486 RESID 155 (N): -6.402 0.095 -0.140 1.043 1.651 0.393 RESID 156 (R): -0.470 -0.078 -0.023 0.563 -1.304 0.532 RESID 157 (G): 3.340 ----- -0.099 0.960 ----- 0.665 RESID 158 (K): -3.670 0.382 -0.732 -1.370 1.738 0.227 RESID 159 (L): -2.743 0.184 0.255 -0.181 0.777 -0.101 RESID 160 (I): 1.044 0.137 -1.320 0.976 -0.653 -0.023 RESID 161 (T): -0.882 -0.437 -1.361 0.289 -0.956 0.317 RESID 162 (F): 3.594 0.130 -0.052 -1.687 -1.764 0.073 RESID 163 (D): -0.556 -0.521 0.456 1.048 -0.553 0.748 RESID 164 (L): 5.084 -0.164 -1.396 -0.296 -2.245 -0.094 RESID 165 (S): -3.232 -0.092 0.081 -1.445 0.903 0.357 RESID 166 (T): -0.745 0.377 0.328 -0.918 -4.001 0.597 RESID 167 (A): -0.036 0.335 1.332 -1.154 0.641 -0.665 RESID 168 (E): 0.348 0.525 0.834 -0.992 -1.055 -0.592 RESID 169 (D): -4.858 0.018 -0.936 -1.123 -0.258 -0.262 RESID 170 (R): -0.935 -0.069 -0.924 -1.317 1.311 -0.354 RESID 171 (W): -1.383 -0.655 -0.966 -1.159 0.062 -0.875 RESID 172 (D): -2.818 -0.475 -0.862 0.054 -0.745 0.629 RESID 173 (T): -1.215 -0.156 0.119 0.190 -0.033 0.177 RESID 174 (V): -0.121 -0.059 0.995 1.389 2.925 -0.601 RESID 175 (K): 2.805 -0.816 -0.965 0.676 -1.272 0.484 RESID 176 (S): -0.633 -0.401 0.859 1.583 -0.285 0.067 RESID 177 (L): 3.349 0.371 0.404 -0.143 -0.170 0.362 RESID 178 (F): 2.022 0.252 -0.656 -2.671 -1.871 2.316 RESID 179 (D): 0.592 -0.150 0.272 0.434 0.898 0.805 RESID 180 (T): 0.815 -0.239 -0.030 0.323 0.055 -0.758 RESID 181 (V): 2.123 -0.221 2.521 0.534 0.398 0.344 RESID 182 (A): 3.118 -0.030 1.138 1.218 -0.710 1.105 RESID 183 (S): 0.638 -0.274 -2.169 1.713 -0.468 0.006 RESID 184 (S): 1.150 -0.013 -1.610 -0.611 -0.079 0.046 RESID 185 (F): 2.439 0.614 -0.031 -0.367 -0.200 -0.394 RESID 186 (H): 4.741 0.686 -0.521 -0.684 -2.119 -0.012 RESID 187 (V): -3.948 -0.195 0.048 -0.868 -1.455 0.051 DATA CS_STAT_INFO N RMS: 2.668 ppm Count: 164 Average Difference: -0.022 +/- 2.676 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 183 Average Difference: -0.081 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 0.874 ppm Count: 168 Average Difference: 0.061 +/- 0.875 ppm DATA CS_STAT_INFO CA RMS: 0.879 ppm Count: 168 Average Difference: 0.034 +/- 0.881 ppm DATA CS_STAT_INFO CB RMS: 1.174 ppm Count: 152 Average Difference: 0.061 +/- 1.176 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 164 Average Difference: -0.164 +/- 0.484 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 20 (P): HA 4.472 4.472 4.409 0.063 RESID 20 (P): C 177.006 177.006 176.955 0.051 RESID 20 (P): CA 63.040 63.040 63.668 -0.628 RESID 20 (P): CB 32.064 32.064 32.132 -0.068 RESID 21 (L): N 122.423 122.423 120.166 2.257 RESID 21 (L): HA 4.341 4.341 4.454 -0.113 RESID 21 (L): C 177.928 177.928 177.437 0.491 RESID 21 (L): CA 55.318 55.318 55.130 0.188 RESID 21 (L): CB 42.266 42.266 42.406 -0.140 RESID 21 (L): H 8.551 8.551 7.520 1.031 RESID 22 (G): N 109.759 109.759 109.194 0.565 RESID 22 (G): C 174.309 174.309 173.978 0.331 RESID 22 (G): CA 45.230 45.230 44.752 0.478 RESID 22 (G): H 8.423 8.423 8.566 -0.143 RESID 23 (S): N 115.538 115.538 116.545 -1.007 RESID 23 (S): HA 4.488 4.488 4.917 -0.429 RESID 23 (S): C 174.841 174.841 175.500 -0.659 RESID 23 (S): CA 58.329 58.329 57.051 1.278 RESID 23 (S): CB 63.957 63.957 64.867 -0.910 RESID 23 (S): H 8.233 8.233 7.921 0.312 RESID 24 (C): N 120.699 120.699 123.099 -2.400 RESID 24 (C): HA 4.542 4.542 4.336 0.206 RESID 24 (C): C 175.079 175.079 175.967 -0.888 RESID 24 (C): CA 58.717 58.717 58.788 -0.071 RESID 24 (C): CB 27.969 27.969 27.632 0.337 RESID 24 (C): H 8.493 8.493 8.946 -0.453 RESID 25 (G): N 110.895 110.895 109.242 1.653 RESID 25 (G): C 174.402 174.402 175.147 -0.745 RESID 25 (G): CA 45.478 45.478 45.242 0.235 RESID 25 (G): H 8.449 8.449 7.594 0.855 RESID 26 (G): N 108.733 108.733 109.632 -0.899 RESID 26 (G): C 174.113 174.113 173.669 0.444 RESID 26 (G): CA 45.180 45.180 44.627 0.553 RESID 26 (G): H 8.236 8.236 8.430 -0.194 RESID 27 (V): N 118.903 118.903 118.306 0.597 RESID 27 (V): HA 4.124 4.124 4.343 -0.219 RESID 27 (V): C 176.630 176.630 175.053 1.577 RESID 27 (V): CA 62.385 62.385 61.760 0.625 RESID 27 (V): CB 32.521 32.521 33.896 -1.375 RESID 27 (V): H 8.019 8.019 8.020 -0.001 RESID 28 (G): N 112.317 112.317 116.388 -4.071 RESID 28 (G): C 174.378 174.378 173.450 0.928 RESID 28 (G): CA 45.346 45.346 45.111 0.235 RESID 28 (G): H 8.483 8.483 8.342 0.141 RESID 29 (I): N 119.788 119.788 118.401 1.387 RESID 29 (I): HA 4.081 4.081 4.783 -0.702 RESID 29 (I): C 176.168 176.168 174.641 1.527 RESID 29 (I): CA 61.412 61.412 60.413 0.999 RESID 29 (I): CB 38.557 38.557 39.861 -1.304 RESID 29 (I): H 7.948 7.948 7.705 0.243 RESID 30 (A): N 126.009 126.009 124.315 1.694 RESID 30 (A): HA 4.288 4.288 4.627 -0.339 RESID 30 (A): C 177.504 177.504 176.515 0.989 RESID 30 (A): CA 52.865 52.865 51.447 1.418 RESID 30 (A): CB 18.966 18.966 20.045 -1.079 RESID 30 (A): H 8.247 8.247 8.213 0.034 RESID 31 (S): N 113.949 113.949 113.960 -0.011 RESID 31 (S): HA 4.392 4.392 4.355 0.037 RESID 31 (S): C 173.644 173.644 173.495 0.149 RESID 31 (S): CA 58.329 58.329 58.501 -0.172 RESID 31 (S): CB 63.609 63.609 63.685 -0.076 RESID 31 (S): H 8.045 8.045 8.274 -0.229 RESID 32 (L): N 122.240 122.240 119.943 2.297 RESID 32 (L): HA 4.545 4.545 4.352 0.193 RESID 32 (L): C 176.001 176.001 175.946 0.055 RESID 32 (L): CA 53.877 53.877 54.075 -0.198 RESID 32 (L): CB 44.245 44.245 45.010 -0.765 RESID 32 (L): H 7.749 7.749 8.267 -0.518 RESID 33 (Q): N 120.685 120.685 119.452 1.233 RESID 33 (Q): HA 4.382 4.382 4.673 -0.291 RESID 33 (Q): C 172.944 172.944 173.258 -0.314 RESID 33 (Q): CA 53.461 53.461 53.622 -0.161 RESID 33 (Q): CB 30.743 30.743 32.210 -1.467 RESID 33 (Q): H 8.780 8.780 8.188 0.592 RESID 34 (R): N 120.341 120.341 121.475 -1.134 RESID 34 (R): HA 4.904 4.904 4.825 0.079 RESID 34 (R): C 175.846 175.846 174.944 0.902 RESID 34 (R): CA 55.701 55.701 54.871 0.830 RESID 34 (R): CB 32.742 32.742 32.840 -0.097 RESID 34 (R): H 8.274 8.274 8.376 -0.102 RESID 35 (Y): N 128.733 128.733 127.495 1.238 RESID 35 (Y): HA 4.558 4.558 4.635 -0.077 RESID 35 (Y): C 173.307 173.307 173.142 0.165 RESID 35 (Y): CA 57.733 57.733 57.715 0.018 RESID 35 (Y): CB 41.583 41.583 41.488 0.095 RESID 35 (Y): H 9.104 9.104 8.654 0.450 RESID 36 (S): N 119.150 119.150 119.621 -0.471 RESID 36 (S): HA 4.786 4.786 4.931 -0.145 RESID 36 (S): C 172.002 172.002 172.461 -0.459 RESID 36 (S): CA 56.341 56.341 56.154 0.187 RESID 36 (S): CB 65.327 65.327 66.701 -1.374 RESID 36 (S): H 7.398 7.398 7.557 -0.159 RESID 37 (D): N 124.935 124.935 120.701 4.234 RESID 37 (D): HA 4.671 4.671 4.904 -0.233 RESID 37 (D): C 176.089 176.089 176.324 -0.235 RESID 37 (D): CA 52.809 52.809 53.854 -1.045 RESID 37 (D): CB 42.465 42.465 43.796 -1.331 RESID 37 (D): H 8.607 8.607 8.418 0.189 RESID 38 (T): N 117.032 117.032 120.758 -3.726 RESID 38 (T): HA 4.316 4.316 3.876 0.440 RESID 38 (T): C 175.794 175.794 175.550 0.244 RESID 38 (T): CA 63.123 63.123 65.470 -2.347 RESID 38 (T): CB 68.905 68.905 69.158 -0.253 RESID 38 (T): H 8.470 8.470 8.539 -0.069 RESID 39 (K): N 124.893 124.893 120.932 3.961 RESID 39 (K): HA 4.189 4.189 3.969 0.220 RESID 39 (K): C 177.678 177.678 177.493 0.185 RESID 39 (K): CA 58.795 58.795 59.580 -0.785 RESID 39 (K): CB 31.668 31.668 32.480 -0.812 RESID 39 (K): H 8.201 8.201 7.815 0.386 RESID 40 (D): N 118.183 118.183 116.132 2.051 RESID 40 (D): HA 4.821 4.821 4.518 0.303 RESID 40 (D): C 176.752 176.752 177.084 -0.332 RESID 40 (D): CA 54.879 54.879 54.559 0.320 RESID 40 (D): CB 41.869 41.869 40.851 1.018 RESID 40 (D): H 8.480 8.480 8.255 0.225 RESID 41 (G): N 108.978 108.978 108.430 0.548 RESID 41 (G): C 172.396 172.396 173.376 -0.980 RESID 41 (G): CA 47.116 47.116 45.505 1.611 RESID 41 (G): H 7.421 7.421 8.426 -1.005 RESID 42 (Y): N 112.046 112.046 116.054 -4.008 RESID 42 (Y): HA 5.394 5.394 5.834 -0.440 RESID 42 (Y): C 173.028 173.028 172.948 0.080 RESID 42 (Y): CA 55.832 55.832 54.524 1.308 RESID 42 (Y): CB 41.854 41.854 41.548 0.306 RESID 42 (Y): H 7.506 7.506 7.769 -0.263 RESID 43 (E): N 117.470 117.470 119.989 -2.519 RESID 43 (E): HA 5.468 5.468 5.078 0.390 RESID 43 (E): C 173.311 173.311 174.405 -1.094 RESID 43 (E): CA 54.231 54.231 55.132 -0.901 RESID 43 (E): CB 33.625 33.625 33.996 -0.371 RESID 43 (E): H 8.934 8.934 8.893 0.041 RESID 44 (F): N 112.795 112.795 117.138 -4.343 RESID 44 (F): HA 4.842 4.842 5.249 -0.407 RESID 44 (F): C 172.776 172.776 172.885 -0.109 RESID 44 (F): CA 56.616 56.616 56.578 0.038 RESID 44 (F): CB 40.449 40.449 41.942 -1.493 RESID 44 (F): H 8.532 8.532 8.369 0.163 RESID 45 (L): N 119.784 119.784 123.248 -3.464 RESID 45 (L): HA 5.520 5.520 4.820 0.700 RESID 45 (L): C 174.965 174.965 175.383 -0.418 RESID 45 (L): CA 52.774 52.774 54.271 -1.497 RESID 45 (L): CB 44.650 44.650 43.892 0.758 RESID 45 (L): H 9.241 9.241 8.762 0.479 RESID 46 (Y): N 113.008 113.008 122.077 -9.069 RESID 46 (Y): HA 4.913 4.913 4.860 0.053 RESID 46 (Y): C 171.354 171.354 172.078 -0.724 RESID 46 (Y): CA 54.757 54.757 53.745 1.012 RESID 46 (Y): CB 38.147 38.147 38.863 -0.716 RESID 46 (Y): H 8.951 8.951 8.199 0.752 RESID 47 (P): HA 4.007 4.007 3.889 0.118 RESID 47 (P): C 176.165 176.165 175.847 0.318 RESID 47 (P): CA 63.318 63.318 62.858 0.460 RESID 47 (P): CB 31.340 31.340 32.077 -0.737 RESID 48 (N): N 119.923 119.923 120.407 -0.484 RESID 48 (N): HA 4.263 4.263 4.371 -0.108 RESID 48 (N): C 176.347 176.347 176.159 0.188 RESID 48 (N): CA 55.201 55.201 52.564 2.637 RESID 48 (N): CB 38.588 38.588 38.625 -0.037 RESID 48 (N): H 8.163 8.163 7.770 0.393 RESID 49 (G): N 111.442 111.442 108.562 2.880 RESID 49 (G): C 174.985 174.985 174.895 0.090 RESID 49 (G): CA 45.392 45.392 45.142 0.250 RESID 49 (G): H 8.702 8.702 8.745 -0.043 RESID 50 (W): N 122.100 122.100 120.762 1.338 RESID 50 (W): HA 5.342 5.342 4.901 0.441 RESID 50 (W): C 176.370 176.370 177.516 -1.146 RESID 50 (W): CA 57.293 57.293 56.812 0.481 RESID 50 (W): CB 30.104 30.104 29.757 0.347 RESID 50 (W): H 8.008 8.008 7.755 0.253 RESID 51 (I): N 117.163 117.163 120.116 -2.953 RESID 51 (I): HA 4.955 4.955 4.820 0.135 RESID 51 (I): C 175.549 175.549 175.226 0.323 RESID 51 (I): CA 59.228 59.228 60.209 -0.980 RESID 51 (I): CB 42.089 42.089 39.994 2.095 RESID 51 (I): H 9.249 9.249 8.410 0.839 RESID 52 (G): N 111.812 111.812 112.580 -0.768 RESID 52 (G): C 173.956 173.956 173.864 0.092 RESID 52 (G): CA 45.404 45.404 43.905 1.499 RESID 52 (G): H 8.787 8.787 8.437 0.350 RESID 53 (V): N 122.174 122.174 123.923 -1.749 RESID 53 (V): HA 4.144 4.144 4.273 -0.129 RESID 53 (V): C 174.921 174.921 175.079 -0.158 RESID 53 (V): CA 60.657 60.657 61.161 -0.504 RESID 53 (V): CB 34.040 34.040 34.165 -0.125 RESID 53 (V): H 7.763 7.763 8.663 -0.900 RESID 54 (D): N 125.424 125.424 125.082 0.342 RESID 54 (D): HA 4.589 4.589 4.624 -0.035 RESID 54 (D): C 176.890 176.890 175.978 0.912 RESID 54 (D): CA 54.450 54.450 53.704 0.746 RESID 54 (D): CB 41.173 41.173 41.270 -0.097 RESID 54 (D): H 8.425 8.425 8.579 -0.154 RESID 55 (V): N 120.335 120.335 114.645 5.690 RESID 55 (V): HA 4.168 4.168 4.306 -0.138 RESID 55 (V): C 176.785 176.785 174.967 1.818 RESID 55 (V): CA 61.919 61.919 61.319 0.600 RESID 55 (V): CB 31.790 31.790 32.554 -0.764 RESID 55 (V): H 8.215 8.215 8.140 0.075 RESID 56 (K): N 124.881 124.881 122.365 2.516 RESID 56 (K): HA 4.202 4.202 4.368 -0.166 RESID 56 (K): C 177.828 177.828 177.712 0.116 RESID 56 (K): CA 58.003 58.003 57.214 0.789 RESID 56 (K): CB 31.637 31.637 32.240 -0.603 RESID 56 (K): H 8.331 8.331 7.855 0.476 RESID 57 (G): N 111.152 111.152 112.101 -0.949 RESID 57 (G): C 174.253 174.253 174.030 0.223 RESID 57 (G): CA 45.360 45.360 44.804 0.556 RESID 57 (G): H 8.651 8.651 8.944 -0.293 RESID 58 (A): N 123.085 123.085 122.581 0.504 RESID 58 (A): HA 4.383 4.383 4.408 -0.025 RESID 58 (A): C 177.125 177.125 176.888 0.237 RESID 58 (A): CA 52.354 52.354 51.117 1.237 RESID 58 (A): CB 19.617 19.617 19.848 -0.231 RESID 58 (A): H 7.839 7.839 7.573 0.266 RESID 59 (S): N 115.088 115.088 116.612 -1.524 RESID 59 (S): HA 4.688 4.688 4.353 0.335 RESID 59 (S): C 171.885 171.885 173.080 -1.195 RESID 59 (S): CA 56.951 56.951 58.028 -1.077 RESID 59 (S): CB 63.123 63.123 62.436 0.687 RESID 59 (S): H 8.186 8.186 8.310 -0.124 RESID 60 (P): HA 4.349 4.349 4.209 0.140 RESID 60 (P): C 177.660 177.660 177.539 0.121 RESID 60 (P): CA 64.225 64.225 64.414 -0.189 RESID 60 (P): CB 31.541 31.541 31.843 -0.302 RESID 61 (G): N 111.997 111.997 109.910 2.087 RESID 61 (G): C 174.070 174.070 174.136 -0.066 RESID 61 (G): CA 45.614 45.614 44.876 0.738 RESID 61 (G): H 8.730 8.730 8.455 0.275 RESID 62 (V): N 120.539 120.539 122.044 -1.505 RESID 62 (V): HA 4.277 4.277 3.694 0.583 RESID 62 (V): C 175.277 175.277 174.549 0.728 RESID 62 (V): CA 62.927 62.927 64.563 -1.636 RESID 62 (V): CB 31.555 31.555 31.768 -0.213 RESID 62 (V): H 7.573 7.573 7.781 -0.208 RESID 63 (D): N 128.619 128.619 127.057 1.562 RESID 63 (D): HA 4.907 4.907 4.748 0.159 RESID 63 (D): C 176.177 176.177 175.263 0.914 RESID 63 (D): CA 55.855 55.855 54.576 1.279 RESID 63 (D): CB 44.275 44.275 43.663 0.612 RESID 63 (D): H 9.084 9.084 8.217 0.867 RESID 64 (V): N 115.687 115.687 117.502 -1.815 RESID 64 (V): HA 4.310 4.310 4.163 0.147 RESID 64 (V): C 172.853 172.853 173.879 -1.026 RESID 64 (V): CA 61.171 61.171 60.922 0.249 RESID 64 (V): CB 35.908 35.908 35.776 0.132 RESID 64 (V): H 7.314 7.314 7.413 -0.099 RESID 65 (V): N 124.933 124.933 123.587 1.346 RESID 65 (V): HA 5.056 5.056 4.344 0.712 RESID 65 (V): C 175.266 175.266 174.080 1.186 RESID 65 (V): CA 61.082 61.082 61.075 0.007 RESID 65 (V): CB 36.667 36.667 33.412 3.255 RESID 65 (V): H 8.146 8.146 7.938 0.208 RESID 66 (F): N 122.916 122.916 126.721 -3.805 RESID 66 (F): HA 5.491 5.491 5.119 0.372 RESID 66 (F): C 174.371 174.371 174.235 0.136 RESID 66 (F): CA 56.529 56.529 56.789 -0.260 RESID 66 (F): CB 44.159 44.159 42.368 1.791 RESID 66 (F): H 8.469 8.469 9.121 -0.652 RESID 67 (R): N 116.381 116.381 121.974 -5.593 RESID 67 (R): HA 4.505 4.505 4.611 -0.106 RESID 67 (R): C 173.455 173.455 173.884 -0.429 RESID 67 (R): CA 53.834 53.834 54.567 -0.733 RESID 67 (R): CB 34.898 34.898 34.520 0.378 RESID 67 (R): H 9.271 9.271 8.668 0.603 RESID 68 (D): N 121.066 121.066 127.068 -6.002 RESID 68 (D): HA 4.051 4.051 4.441 -0.390 RESID 68 (D): C 176.670 176.670 175.673 0.997 RESID 68 (D): CA 54.616 54.616 53.619 0.997 RESID 68 (D): CB 42.901 42.901 41.622 1.279 RESID 68 (D): H 7.165 7.165 8.248 -1.083 RESID 69 (L): N 124.078 124.078 124.818 -0.740 RESID 69 (L): HA 4.025 4.025 4.075 -0.050 RESID 69 (L): C 177.463 177.463 177.476 -0.013 RESID 69 (L): CA 57.408 57.408 57.427 -0.019 RESID 69 (L): CB 43.149 43.149 42.284 0.865 RESID 69 (L): H 8.314 8.314 8.542 -0.228 RESID 70 (I): N 118.341 118.341 116.382 1.959 RESID 70 (I): HA 4.073 4.073 3.906 0.167 RESID 70 (I): C 177.093 177.093 175.860 1.233 RESID 70 (I): CA 61.858 61.858 63.219 -1.361 RESID 70 (I): CB 38.620 38.620 38.249 0.371 RESID 70 (I): H 8.178 8.178 7.820 0.358 RESID 71 (E): N 122.254 122.254 117.016 5.238 RESID 71 (E): HA 4.384 4.384 4.503 -0.119 RESID 71 (E): C 176.084 176.084 175.270 0.814 RESID 71 (E): CA 54.808 54.808 55.136 -0.329 RESID 71 (E): CB 28.758 28.758 31.111 -2.353 RESID 71 (E): H 8.974 8.974 7.931 1.043 RESID 72 (R): N 121.414 121.414 123.374 -1.960 RESID 72 (R): HA 3.982 3.982 4.108 -0.126 RESID 72 (R): C 176.478 176.478 177.055 -0.577 RESID 72 (R): CA 58.240 58.240 58.502 -0.262 RESID 72 (R): CB 29.964 29.964 30.539 -0.575 RESID 72 (R): H 8.052 8.052 8.512 -0.460 RESID 73 (D): N 117.425 117.425 118.595 -1.170 RESID 73 (D): HA 4.451 4.451 4.404 0.047 RESID 73 (D): C 173.783 173.783 175.903 -2.120 RESID 73 (D): CA 55.074 55.074 55.405 -0.331 RESID 73 (D): CB 40.742 40.742 39.877 0.865 RESID 73 (D): H 8.455 8.455 8.329 0.126 RESID 74 (E): N 124.050 124.050 120.689 3.361 RESID 74 (E): HA 5.499 5.499 4.492 1.007 RESID 74 (E): C 174.110 174.110 174.950 -0.840 RESID 74 (E): CA 56.478 56.478 56.125 0.353 RESID 74 (E): CB 32.446 32.446 30.252 2.194 RESID 74 (E): H 7.773 7.773 7.988 -0.215 RESID 75 (N): N 119.794 119.794 123.965 -4.171 RESID 75 (N): HA 4.763 4.763 4.935 -0.172 RESID 75 (N): C 171.893 171.893 173.058 -1.165 RESID 75 (N): CA 52.963 52.963 52.680 0.283 RESID 75 (N): CB 42.369 42.369 42.467 -0.098 RESID 75 (N): H 8.891 8.891 8.239 0.652 RESID 76 (L): N 116.438 116.438 123.728 -7.290 RESID 76 (L): HA 5.341 5.341 5.139 0.202 RESID 76 (L): C 174.630 174.630 174.309 0.321 RESID 76 (L): CA 52.828 52.828 53.793 -0.965 RESID 76 (L): CB 45.879 45.879 46.261 -0.383 RESID 76 (L): H 9.166 9.166 8.668 0.498 RESID 77 (S): N 114.543 114.543 119.188 -4.645 RESID 77 (S): HA 5.432 5.432 4.956 0.476 RESID 77 (S): C 172.602 172.602 172.707 -0.105 RESID 77 (S): CA 56.593 56.593 56.496 0.097 RESID 77 (S): CB 66.720 66.720 65.604 1.116 RESID 77 (S): H 8.352 8.352 9.009 -0.657 RESID 78 (V): N 122.017 122.017 126.875 -4.858 RESID 78 (V): HA 4.969 4.969 4.280 0.689 RESID 78 (V): C 174.861 174.861 174.493 0.368 RESID 78 (V): CA 61.184 61.184 61.251 -0.067 RESID 78 (V): CB 33.312 33.312 33.690 -0.378 RESID 78 (V): H 8.306 8.306 8.377 -0.071 RESID 79 (I): N 128.458 128.458 127.762 0.696 RESID 79 (I): HA 4.721 4.721 4.631 0.090 RESID 79 (I): C 175.639 175.639 174.397 1.242 RESID 79 (I): CA 60.244 60.244 60.476 -0.232 RESID 79 (I): CB 41.286 41.286 40.235 1.051 RESID 79 (I): H 9.193 9.193 7.822 1.371 RESID 80 (I): N 129.957 129.957 127.410 2.547 RESID 80 (I): HA 5.042 5.042 4.947 0.095 RESID 80 (I): C 175.727 175.727 175.035 0.692 RESID 80 (I): CA 60.158 60.158 59.816 0.342 RESID 80 (I): CB 39.777 39.777 40.458 -0.681 RESID 80 (I): H 9.140 9.140 8.782 0.358 RESID 81 (S): N 122.084 122.084 121.144 0.940 RESID 81 (S): HA 4.878 4.878 4.775 0.103 RESID 81 (S): C 172.933 172.933 172.122 0.811 RESID 81 (S): CA 56.689 56.689 57.214 -0.525 RESID 81 (S): CB 65.862 65.862 66.787 -0.925 RESID 81 (S): H 9.079 9.079 8.841 0.238 RESID 82 (E): N 121.983 121.983 121.259 0.724 RESID 82 (E): HA 4.592 4.592 4.855 -0.263 RESID 82 (E): C 176.501 176.501 176.053 0.448 RESID 82 (E): CA 56.841 56.841 54.764 2.077 RESID 82 (E): CB 30.510 30.510 31.494 -0.984 RESID 82 (E): H 8.664 8.664 8.458 0.206 RESID 83 (I): N 121.194 121.194 119.810 1.384 RESID 83 (I): HA 4.577 4.577 4.550 0.027 RESID 83 (I): C 173.233 173.233 174.346 -1.113 RESID 83 (I): CA 58.798 58.798 58.224 0.574 RESID 83 (I): CB 39.488 39.488 37.662 1.826 RESID 83 (I): H 8.271 8.271 8.056 0.215 RESID 84 (P): HA 4.451 4.451 4.504 -0.053 RESID 84 (P): C 177.697 177.697 177.816 -0.119 RESID 84 (P): CA 63.197 63.197 62.639 0.558 RESID 84 (P): CB 32.065 32.065 32.471 -0.406 RESID 85 (S): N 116.018 116.018 118.202 -2.184 RESID 85 (S): HA 4.149 4.149 4.153 -0.004 RESID 85 (S): C 174.387 174.387 175.214 -0.827 RESID 85 (S): CA 60.348 60.348 60.722 -0.374 RESID 85 (S): CB 63.402 63.402 63.312 0.090 RESID 85 (S): H 8.465 8.465 8.580 -0.115 RESID 86 (D): N 118.568 118.568 119.536 -0.968 RESID 86 (D): HA 4.558 4.558 4.543 0.015 RESID 86 (D): C 175.732 175.732 175.776 -0.044 RESID 86 (D): CA 53.810 53.810 55.227 -1.417 RESID 86 (D): CB 40.218 40.218 41.194 -0.976 RESID 86 (D): H 8.531 8.531 8.323 0.208 RESID 87 (K): N 119.225 119.225 117.744 1.481 RESID 87 (K): HA 4.682 4.682 4.746 -0.064 RESID 87 (K): C 175.814 175.814 175.033 0.781 RESID 87 (K): CA 54.861 54.861 55.366 -0.505 RESID 87 (K): CB 33.706 33.706 35.425 -1.718 RESID 87 (K): H 7.653 7.653 7.442 0.211 RESID 88 (T): N 113.175 113.175 114.022 -0.847 RESID 88 (T): HA 4.529 4.529 4.486 0.043 RESID 88 (T): C 175.278 175.278 175.857 -0.579 RESID 88 (T): CA 60.699 60.699 59.701 0.998 RESID 88 (T): CB 70.710 70.710 71.148 -0.438 RESID 88 (T): H 8.608 8.608 8.176 0.432 RESID 89 (L): N 121.978 121.978 122.134 -0.156 RESID 89 (L): HA 3.937 3.937 3.961 -0.024 RESID 89 (L): C 177.698 177.698 177.763 -0.065 RESID 89 (L): CA 57.764 57.764 58.200 -0.437 RESID 89 (L): CB 42.495 42.495 41.829 0.666 RESID 89 (L): H 7.998 7.998 8.873 -0.875 RESID 90 (T): N 106.680 106.680 110.607 -3.927 RESID 90 (T): HA 4.221 4.221 4.087 0.134 RESID 90 (T): C 176.248 176.248 175.550 0.698 RESID 90 (T): CA 63.648 63.648 65.042 -1.394 RESID 90 (T): CB 68.620 68.620 68.592 0.028 RESID 90 (T): H 7.798 7.798 7.516 0.282 RESID 91 (D): N 120.626 120.626 119.775 0.851 RESID 91 (D): HA 4.610 4.610 4.529 0.081 RESID 91 (D): C 177.133 177.133 177.960 -0.827 RESID 91 (D): CA 55.601 55.601 55.550 0.051 RESID 91 (D): CB 41.673 41.673 40.705 0.968 RESID 91 (D): H 7.805 7.805 8.074 -0.269 RESID 92 (L): N 120.238 120.238 119.608 0.630 RESID 92 (L): HA 4.221 4.221 4.089 0.132 RESID 92 (L): C 176.907 176.907 177.108 -0.201 RESID 92 (L): CA 55.643 55.643 56.493 -0.850 RESID 92 (L): CB 41.324 41.324 42.810 -1.486 RESID 92 (L): H 8.182 8.182 8.132 0.050 RESID 93 (G): N 105.772 105.772 102.495 3.277 RESID 93 (G): C 173.853 173.853 172.251 1.602 RESID 93 (G): CA 44.028 44.028 44.761 -0.733 RESID 93 (G): H 7.713 7.713 7.441 0.272 RESID 94 (T): N 111.354 111.354 109.911 1.443 RESID 94 (T): HA 4.426 4.426 4.821 -0.395 RESID 94 (T): C 174.396 174.396 176.016 -1.620 RESID 94 (T): CA 61.220 61.220 60.187 1.033 RESID 94 (T): CB 71.400 71.400 71.751 -0.351 RESID 94 (T): H 8.842 8.842 8.246 0.596 RESID 95 (A): N 122.586 122.586 123.380 -0.794 RESID 95 (A): HA 3.326 3.326 3.812 -0.486 RESID 95 (A): C 179.120 179.120 179.455 -0.335 RESID 95 (A): CA 55.624 55.624 55.513 0.111 RESID 95 (A): CB 16.979 16.979 17.594 -0.615 RESID 95 (A): H 8.861 8.861 8.878 -0.017 RESID 96 (T): N 110.298 110.298 114.702 -4.404 RESID 96 (T): HA 3.479 3.479 3.985 -0.506 RESID 96 (T): C 175.297 175.297 176.710 -1.413 RESID 96 (T): CA 66.314 66.314 66.833 -0.519 RESID 96 (T): CB 68.335 68.335 68.571 -0.236 RESID 96 (T): H 7.757 7.757 7.760 -0.003 RESID 97 (D): N 122.829 122.829 122.712 0.117 RESID 97 (D): HA 4.412 4.412 4.590 -0.178 RESID 97 (D): C 179.693 179.693 178.735 0.958 RESID 97 (D): CA 57.994 57.994 57.748 0.246 RESID 97 (D): CB 40.531 40.531 41.024 -0.493 RESID 97 (D): H 7.448 7.448 8.039 -0.591 RESID 98 (V): N 121.175 121.175 119.294 1.881 RESID 98 (V): HA 3.482 3.482 3.630 -0.148 RESID 98 (V): C 178.667 178.667 178.035 0.632 RESID 98 (V): CA 66.557 66.557 66.698 -0.141 RESID 98 (V): CB 31.508 31.508 31.830 -0.322 RESID 98 (V): H 8.390 8.390 8.830 -0.440 RESID 99 (G): N 108.920 108.920 108.088 0.832 RESID 99 (G): C 175.133 175.133 176.122 -0.989 RESID 99 (G): CA 49.050 49.050 47.364 1.686 RESID 99 (G): H 8.630 8.630 7.868 0.762 RESID 100 (Y): N 121.598 121.598 121.988 -0.390 RESID 100 (Y): HA 4.328 4.328 4.361 -0.033 RESID 100 (Y): C 179.383 179.383 178.555 0.828 RESID 100 (Y): CA 61.739 61.739 61.386 0.353 RESID 100 (Y): CB 37.099 37.099 38.218 -1.119 RESID 100 (Y): H 8.880 8.880 7.902 0.978 RESID 101 (R): N 121.436 121.436 119.172 2.264 RESID 101 (R): HA 4.087 4.087 4.022 0.065 RESID 101 (R): C 178.906 178.906 178.739 0.167 RESID 101 (R): CA 59.547 59.547 58.995 0.552 RESID 101 (R): CB 29.623 29.623 29.719 -0.096 RESID 101 (R): H 8.102 8.102 8.479 -0.377 RESID 102 (F): N 121.581 121.581 122.254 -0.673 RESID 102 (F): HA 4.387 4.387 4.260 0.127 RESID 102 (F): C 177.731 177.731 177.305 0.426 RESID 102 (F): CA 60.006 60.006 61.155 -1.149 RESID 102 (F): CB 38.241 38.241 38.992 -0.751 RESID 102 (F): H 8.511 8.511 8.847 -0.336 RESID 103 (M): N 117.909 117.909 117.871 0.038 RESID 103 (M): HA 3.850 3.850 3.845 0.005 RESID 103 (M): C 178.063 178.063 178.291 -0.228 RESID 103 (M): CA 57.352 57.352 57.535 -0.183 RESID 103 (M): CB 33.654 33.654 31.176 2.478 RESID 103 (M): H 8.350 8.350 7.686 0.664 RESID 104 (K): N 118.874 118.874 120.208 -1.334 RESID 104 (K): HA 4.004 4.004 3.997 0.007 RESID 104 (K): C 177.910 177.910 179.084 -1.174 RESID 104 (K): CA 59.448 59.448 59.442 0.006 RESID 104 (K): CB 31.685 31.685 32.040 -0.355 RESID 104 (K): H 7.578 7.578 7.793 -0.215 RESID 105 (T): N 114.567 114.567 116.046 -1.479 RESID 105 (T): HA 3.949 3.949 3.948 0.001 RESID 105 (T): C 176.912 176.912 176.446 0.466 RESID 105 (T): CA 66.108 66.108 66.659 -0.551 RESID 105 (T): CB 68.909 68.909 68.478 0.431 RESID 105 (T): H 7.667 7.667 7.686 -0.019 RESID 106 (V): N 122.160 122.160 120.539 1.621 RESID 106 (V): HA 3.491 3.491 3.539 -0.048 RESID 106 (V): C 178.950 178.950 178.314 0.636 RESID 106 (V): CA 65.824 65.824 65.868 -0.044 RESID 106 (V): CB 31.509 31.509 31.035 0.475 RESID 106 (V): H 7.600 7.600 7.847 -0.247 RESID 107 (N): N 120.741 120.741 118.900 1.841 RESID 107 (N): HA 4.490 4.490 4.360 0.130 RESID 107 (N): C 178.483 178.483 176.911 1.572 RESID 107 (N): CA 55.942 55.942 55.526 0.416 RESID 107 (N): CB 37.890 37.890 37.615 0.275 RESID 107 (N): H 8.501 8.501 8.353 0.148 RESID 108 (D): N 121.211 121.211 120.072 1.139 RESID 108 (D): HA 4.480 4.480 4.347 0.133 RESID 108 (D): C 177.598 177.598 177.058 0.540 RESID 108 (D): CA 56.367 56.367 56.849 -0.482 RESID 108 (D): CB 40.242 40.242 40.676 -0.434 RESID 108 (D): H 8.824 8.824 8.228 0.596 RESID 109 (A): N 121.181 121.181 116.555 4.626 RESID 109 (A): HA 4.392 4.392 4.370 0.022 RESID 109 (A): C 177.936 177.936 177.209 0.727 RESID 109 (A): CA 52.692 52.692 52.319 0.373 RESID 109 (A): CB 18.889 18.889 20.535 -1.646 RESID 109 (A): H 7.507 7.507 7.407 0.100 RESID 110 (S): N 113.785 113.785 113.265 0.520 RESID 110 (S): HA 4.537 4.537 4.678 -0.141 RESID 110 (S): C 174.252 174.252 175.179 -0.927 RESID 110 (S): CA 58.565 58.565 58.327 0.238 RESID 110 (S): CB 64.795 64.795 64.110 0.685 RESID 110 (S): H 7.611 7.611 7.520 0.091 RESID 111 (Q): N 119.994 119.994 118.573 1.421 RESID 111 (Q): HA 4.423 4.423 4.399 0.024 RESID 111 (Q): C 176.441 176.441 177.179 -0.738 RESID 111 (Q): CA 55.792 55.792 56.623 -0.831 RESID 111 (Q): CB 28.843 28.843 28.549 0.294 RESID 111 (Q): H 8.414 8.414 7.956 0.458 RESID 112 (G): N 107.948 107.948 110.560 -2.612 RESID 112 (G): C 174.406 174.406 174.532 -0.126 RESID 112 (G): CA 45.942 45.942 46.370 -0.428 RESID 112 (G): H 8.467 8.467 8.433 0.034 RESID 113 (D): N 119.500 119.500 120.073 -0.573 RESID 113 (D): HA 4.556 4.556 4.764 -0.208 RESID 113 (D): C 175.438 175.438 176.040 -0.602 RESID 113 (D): CA 54.680 54.680 54.344 0.336 RESID 113 (D): CB 40.194 40.194 41.540 -1.346 RESID 113 (D): H 8.423 8.423 8.395 0.028 RESID 114 (R): N 118.992 118.992 120.073 -1.081 RESID 114 (R): HA 5.061 5.061 4.382 0.679 RESID 114 (R): C 175.699 175.699 175.348 0.351 RESID 114 (R): CA 55.043 55.043 56.723 -1.680 RESID 114 (R): CB 32.640 32.640 30.866 1.774 RESID 114 (R): H 7.507 7.507 7.886 -0.379 RESID 115 (Q): N 121.149 121.149 120.493 0.656 RESID 115 (Q): HA 4.669 4.669 4.660 0.009 RESID 115 (Q): C 173.696 173.696 174.309 -0.613 RESID 115 (Q): CA 54.557 54.557 54.481 0.076 RESID 115 (Q): CB 32.073 32.073 33.233 -1.161 RESID 115 (Q): H 8.814 8.814 7.989 0.825 RESID 116 (A): N 129.789 129.789 127.388 2.401 RESID 116 (A): HA 5.316 5.316 5.207 0.109 RESID 116 (A): C 176.503 176.503 176.590 -0.087 RESID 116 (A): CA 50.814 50.814 50.619 0.195 RESID 116 (A): CB 21.042 21.042 20.141 0.901 RESID 116 (A): H 9.836 9.836 8.567 1.269 RESID 117 (E): N 122.780 122.780 124.378 -1.598 RESID 117 (E): HA 4.603 4.603 4.639 -0.036 RESID 117 (E): C 174.361 174.361 174.938 -0.577 RESID 117 (E): CA 54.320 54.320 54.619 -0.299 RESID 117 (E): CB 33.312 33.312 32.889 0.423 RESID 117 (E): H 9.252 9.252 8.522 0.730 RESID 118 (L): N 127.043 127.043 128.470 -1.427 RESID 118 (L): HA 4.307 4.307 4.417 -0.110 RESID 118 (L): C 176.338 176.338 176.321 0.017 RESID 118 (L): CA 55.522 55.522 54.986 0.536 RESID 118 (L): CB 42.641 42.641 42.107 0.534 RESID 118 (L): H 8.765 8.765 8.743 0.022 RESID 119 (I): N 128.101 128.101 128.059 0.042 RESID 119 (I): HA 4.096 4.096 3.873 0.223 RESID 119 (I): C 175.634 175.634 176.615 -0.981 RESID 119 (I): CA 62.403 62.403 63.218 -0.815 RESID 119 (I): CB 39.058 39.058 38.659 0.399 RESID 119 (I): H 9.244 9.244 8.598 0.646 RESID 120 (N): N 114.715 114.715 115.505 -0.790 RESID 120 (N): HA 4.955 4.955 4.828 0.127 RESID 120 (N): C 172.326 172.326 172.868 -0.542 RESID 120 (N): CA 53.373 53.373 52.706 0.667 RESID 120 (N): CB 42.887 42.887 42.141 0.746 RESID 120 (N): H 7.989 7.989 7.859 0.130 RESID 121 (A): N 125.011 125.011 123.046 1.965 RESID 121 (A): HA 5.457 5.457 5.244 0.213 RESID 121 (A): C 175.068 175.068 175.556 -0.488 RESID 121 (A): CA 51.359 51.359 51.452 -0.093 RESID 121 (A): CB 22.409 22.409 21.036 1.373 RESID 121 (A): H 8.182 8.182 8.368 -0.186 RESID 122 (E): N 121.148 121.148 120.818 0.330 RESID 122 (E): HA 4.695 4.695 4.526 0.169 RESID 122 (E): C 173.666 173.666 174.119 -0.453 RESID 122 (E): CA 55.093 55.093 54.601 0.492 RESID 122 (E): CB 34.510 34.510 34.669 -0.159 RESID 122 (E): H 8.817 8.817 8.513 0.304 RESID 123 (A): N 124.441 124.441 122.995 1.446 RESID 123 (A): HA 5.527 5.527 5.420 0.107 RESID 123 (A): C 176.479 176.479 176.519 -0.040 RESID 123 (A): CA 51.131 51.131 50.712 0.419 RESID 123 (A): CB 22.851 22.851 21.817 1.034 RESID 123 (A): H 8.860 8.860 8.352 0.508 RESID 124 (R): N 120.892 120.892 120.254 0.638 RESID 124 (R): HA 4.823 4.823 4.712 0.111 RESID 124 (R): C 172.820 172.820 174.475 -1.655 RESID 124 (R): CA 54.772 54.772 55.129 -0.357 RESID 124 (R): CB 33.270 33.270 33.933 -0.663 RESID 124 (R): H 9.209 9.209 9.051 0.158 RESID 125 (D): N 122.706 122.706 123.752 -1.046 RESID 125 (D): HA 5.239 5.239 5.676 -0.437 RESID 125 (D): C 176.097 176.097 175.696 0.401 RESID 125 (D): CA 52.944 52.944 53.001 -0.057 RESID 125 (D): CB 43.138 43.138 41.991 1.147 RESID 125 (D): H 8.633 8.633 8.696 -0.063 RESID 126 (E): N 126.120 126.120 125.460 0.660 RESID 126 (E): HA 4.705 4.705 4.685 0.020 RESID 126 (E): C 175.768 175.768 176.237 -0.469 RESID 126 (E): CA 55.017 55.017 55.526 -0.509 RESID 126 (E): CB 30.424 30.424 33.622 -3.198 RESID 126 (E): H 9.152 9.152 9.238 -0.086 RESID 127 (D): N 126.277 126.277 123.301 2.976 RESID 127 (D): HA 4.354 4.354 4.376 -0.022 RESID 127 (D): C 175.414 175.414 176.458 -1.044 RESID 127 (D): CA 55.390 55.390 55.072 0.318 RESID 127 (D): CB 40.242 40.242 40.266 -0.024 RESID 127 (D): H 9.067 9.067 9.242 -0.175 RESID 128 (G): N 106.859 106.859 103.685 3.174 RESID 128 (G): C 173.761 173.761 174.365 -0.604 RESID 128 (G): CA 45.242 45.242 45.126 0.117 RESID 128 (G): H 9.008 9.008 8.685 0.323 RESID 129 (Q): N 123.033 123.033 120.444 2.589 RESID 129 (Q): HA 4.383 4.383 4.556 -0.173 RESID 129 (Q): C 173.901 173.901 174.374 -0.473 RESID 129 (Q): CA 53.936 53.936 54.282 -0.346 RESID 129 (Q): CB 29.183 29.183 31.160 -1.977 RESID 129 (Q): H 7.825 7.825 8.302 -0.477 RESID 130 (V): N 128.263 128.263 121.436 6.827 RESID 130 (V): HA 4.872 4.872 4.681 0.191 RESID 130 (V): C 175.591 175.591 174.844 0.747 RESID 130 (V): CA 62.103 62.103 61.330 0.773 RESID 130 (V): CB 32.373 32.373 33.099 -0.726 RESID 130 (V): H 8.330 8.330 8.257 0.073 RESID 131 (Y): N 126.702 126.702 125.074 1.628 RESID 131 (Y): HA 5.050 5.050 4.979 0.071 RESID 131 (Y): C 175.477 175.477 174.980 0.497 RESID 131 (Y): CA 56.423 56.423 55.993 0.430 RESID 131 (Y): CB 41.489 41.489 40.705 0.784 RESID 131 (Y): H 9.136 9.136 9.279 -0.143 RESID 132 (Y): N 121.626 121.626 124.011 -2.385 RESID 132 (Y): HA 5.830 5.830 5.092 0.738 RESID 132 (Y): C 175.368 175.368 175.555 -0.187 RESID 132 (Y): CA 54.068 54.068 55.992 -1.924 RESID 132 (Y): CB 39.317 39.317 39.916 -0.599 RESID 132 (Y): H 9.577 9.577 9.556 0.021 RESID 133 (T): N 120.018 120.018 122.215 -2.197 RESID 133 (T): HA 5.486 5.486 4.545 0.941 RESID 133 (T): C 174.327 174.327 172.789 1.538 RESID 133 (T): CA 61.648 61.648 62.189 -0.541 RESID 133 (T): CB 69.622 69.622 69.805 -0.183 RESID 133 (T): H 9.351 9.351 9.306 0.045 RESID 134 (L): N 127.249 127.249 128.617 -1.368 RESID 134 (L): HA 5.295 5.295 4.763 0.532 RESID 134 (L): C 174.347 174.347 174.346 0.001 RESID 134 (L): CA 52.628 52.628 54.269 -1.641 RESID 134 (L): CB 44.535 44.535 44.968 -0.433 RESID 134 (L): H 10.010 10.010 9.329 0.681 RESID 135 (E): N 124.969 124.969 125.324 -0.355 RESID 135 (E): HA 5.578 5.578 4.777 0.801 RESID 135 (E): C 175.635 175.635 174.921 0.714 RESID 135 (E): CA 54.139 54.139 54.795 -0.656 RESID 135 (E): CB 32.163 32.163 32.747 -0.584 RESID 135 (E): H 9.109 9.109 8.965 0.144 RESID 136 (Y): N 125.868 125.868 122.959 2.909 RESID 136 (Y): HA 5.275 5.275 5.518 -0.243 RESID 136 (Y): C 170.317 170.317 172.632 -2.315 RESID 136 (Y): CA 56.011 56.011 56.142 -0.131 RESID 136 (Y): CB 42.516 42.516 42.084 0.432 RESID 136 (Y): H 8.973 8.973 8.711 0.262 RESID 137 (R): N 115.256 115.256 117.349 -2.093 RESID 137 (R): HA 5.077 5.077 4.524 0.553 RESID 137 (R): C 173.643 173.643 174.312 -0.669 RESID 137 (R): CA 53.123 53.123 54.564 -1.441 RESID 137 (R): CB 33.185 33.185 34.629 -1.444 RESID 137 (R): H 8.920 8.920 8.723 0.197 RESID 138 (V): N 119.767 119.767 116.821 2.946 RESID 138 (V): HA 4.786 4.786 5.190 -0.404 RESID 138 (V): C 174.355 174.355 174.433 -0.078 RESID 138 (V): CA 61.783 61.783 60.197 1.586 RESID 138 (V): CB 34.162 34.162 33.623 0.539 RESID 138 (V): H 8.430 8.430 8.302 0.128 RESID 139 (L): N 129.915 129.915 123.268 6.647 RESID 139 (L): HA 5.085 5.085 5.178 -0.093 RESID 139 (L): C 176.376 176.376 175.006 1.370 RESID 139 (L): CA 54.659 54.659 54.053 0.606 RESID 139 (L): CB 44.122 44.122 45.178 -1.056 RESID 139 (L): H 9.333 9.333 8.351 0.982 RESID 140 (V): N 120.956 120.956 122.403 -1.447 RESID 140 (V): HA 4.375 4.375 4.339 0.036 RESID 140 (V): C 177.264 177.264 176.944 0.320 RESID 140 (V): CA 61.468 61.468 61.199 0.269 RESID 140 (V): CB 32.874 32.874 32.827 0.047 RESID 140 (V): H 8.655 8.655 8.063 0.592 RESID 141 (G): N 119.059 119.059 118.235 0.824 RESID 141 (G): C 174.482 174.482 173.946 0.536 RESID 141 (G): CA 47.168 47.168 46.782 0.386 RESID 141 (G): H 8.940 8.940 8.820 0.120 RESID 142 (D): N 124.652 124.652 125.345 -0.693 RESID 142 (D): HA 4.634 4.634 4.740 -0.106 RESID 142 (D): C 175.588 175.588 175.114 0.474 RESID 142 (D): CA 54.390 54.390 53.339 1.051 RESID 142 (D): CB 41.264 41.264 41.242 0.022 RESID 142 (D): H 8.722 8.722 8.533 0.189 RESID 143 (N): N 118.203 118.203 117.848 0.355 RESID 143 (N): HA 4.927 4.927 4.997 -0.070 RESID 143 (N): C 174.095 174.095 173.453 0.642 RESID 143 (N): CA 52.406 52.406 52.347 0.059 RESID 143 (N): CB 41.063 41.063 41.797 -0.734 RESID 143 (N): H 8.023 8.023 8.195 -0.172 RESID 144 (V): N 123.424 123.424 121.039 2.385 RESID 144 (V): HA 4.080 4.080 4.064 0.016 RESID 144 (V): C 175.767 175.767 174.933 0.834 RESID 144 (V): CA 63.309 63.309 62.477 0.832 RESID 144 (V): H 8.857 8.857 8.495 0.362 RESID 145 (E): N 130.709 130.709 129.167 1.542 RESID 145 (E): HA 4.405 4.405 4.187 0.218 RESID 145 (E): C 176.522 176.522 176.148 0.374 RESID 145 (E): CA 57.964 57.964 58.559 -0.595 RESID 145 (E): CB 32.355 32.355 31.196 1.159 RESID 145 (E): H 9.487 9.487 8.871 0.616 RESID 146 (R): N 113.222 113.222 111.893 1.329 RESID 146 (R): HA 5.061 5.061 4.443 0.618 RESID 146 (R): C 172.055 172.055 173.980 -1.925 RESID 146 (R): CA 54.381 54.381 55.322 -0.941 RESID 146 (R): CB 32.991 32.991 31.562 1.429 RESID 146 (R): H 7.657 7.657 7.583 0.074 RESID 147 (H): N 125.158 125.158 117.271 7.887 RESID 147 (H): HA 4.632 4.632 4.389 0.243 RESID 147 (H): C 172.407 172.407 172.958 -0.551 RESID 147 (H): CA 54.196 54.196 54.816 -0.620 RESID 147 (H): CB 31.936 31.936 31.588 0.348 RESID 147 (H): H 9.295 9.295 8.159 1.136 RESID 148 (D): N 122.383 122.383 120.879 1.504 RESID 148 (D): HA 6.127 6.127 4.960 1.167 RESID 148 (D): C 174.350 174.350 173.588 0.762 RESID 148 (D): CA 51.947 51.947 52.720 -0.773 RESID 148 (D): CB 42.968 42.968 44.121 -1.153 RESID 148 (D): H 8.879 8.879 8.317 0.562 RESID 149 (L): N 121.444 121.444 124.109 -2.665 RESID 149 (L): HA 5.289 5.289 4.928 0.361 RESID 149 (L): C 174.289 174.289 174.147 0.142 RESID 149 (L): CA 53.858 53.858 53.243 0.615 RESID 149 (L): CB 47.868 47.868 46.109 1.759 RESID 149 (L): H 8.916 8.916 8.130 0.786 RESID 150 (A): N 128.498 128.498 128.252 0.246 RESID 150 (A): HA 6.030 6.030 5.674 0.356 RESID 150 (A): C 176.044 176.044 175.685 0.359 RESID 150 (A): CA 49.401 49.401 50.219 -0.818 RESID 150 (A): CB 21.823 21.823 22.938 -1.115 RESID 150 (A): H 9.920 9.920 9.321 0.599 RESID 151 (S): N 116.937 116.937 117.699 -0.762 RESID 151 (S): HA 5.812 5.812 5.482 0.330 RESID 151 (S): C 173.367 173.367 173.549 -0.182 RESID 151 (S): CA 56.394 56.394 57.085 -0.691 RESID 151 (S): CB 65.448 65.448 65.929 -0.481 RESID 151 (S): H 9.360 9.360 8.324 1.036 RESID 152 (V): N 126.011 126.011 125.436 0.575 RESID 152 (V): HA 5.409 5.409 4.826 0.583 RESID 152 (V): C 175.735 175.735 174.828 0.907 RESID 152 (V): CA 60.163 60.163 61.111 -0.948 RESID 152 (V): CB 35.920 35.920 34.475 1.445 RESID 152 (V): H 9.558 9.558 9.221 0.337 RESID 153 (T): N 118.998 118.998 122.484 -3.486 RESID 153 (T): HA 4.723 4.723 4.909 -0.186 RESID 153 (T): C 171.746 171.746 173.279 -1.533 RESID 153 (T): CA 61.221 61.221 61.449 -0.228 RESID 153 (T): CB 69.300 69.300 72.801 -3.501 RESID 153 (T): H 8.960 8.960 9.032 -0.072 RESID 154 (T): N 109.883 109.883 115.821 -5.938 RESID 154 (T): HA 5.636 5.636 5.331 0.305 RESID 154 (T): C 173.904 173.904 173.975 -0.071 RESID 154 (T): CA 58.391 58.391 59.530 -1.139 RESID 154 (T): CB 71.387 71.387 70.569 0.818 RESID 154 (T): H 7.940 7.940 8.488 -0.548 RESID 155 (N): N 115.138 115.138 121.157 -6.019 RESID 155 (N): HA 4.906 4.906 4.835 0.071 RESID 155 (N): C 174.994 174.994 175.054 -0.060 RESID 155 (N): CA 54.345 54.345 53.181 1.164 RESID 155 (N): CB 41.807 41.807 40.333 1.474 RESID 155 (N): H 8.938 8.938 8.489 0.449 RESID 156 (R): N 125.040 125.040 126.621 -1.581 RESID 156 (R): HA 3.957 3.957 4.051 -0.094 RESID 156 (R): C 175.870 175.870 175.858 0.012 RESID 156 (R): CA 57.124 57.124 57.196 -0.072 RESID 156 (R): CB 27.659 27.659 28.936 -1.277 RESID 156 (R): H 9.364 9.364 8.890 0.474 RESID 157 (G): N 104.408 104.408 102.146 2.262 RESID 157 (G): C 173.563 173.563 174.017 -0.454 RESID 157 (G): CA 45.821 45.821 45.039 0.782 RESID 157 (G): H 8.862 8.862 8.372 0.490 RESID 158 (K): N 117.999 117.999 121.666 -3.667 RESID 158 (K): HA 4.960 4.960 4.572 0.388 RESID 158 (K): C 174.527 174.527 175.286 -0.759 RESID 158 (K): CA 53.722 53.722 55.079 -1.357 RESID 158 (K): CB 34.864 34.864 33.099 1.765 RESID 158 (K): H 7.718 7.718 7.511 0.207 RESID 159 (L): N 124.332 124.332 127.110 -2.778 RESID 159 (L): HA 4.630 4.630 4.462 0.168 RESID 159 (L): C 175.337 175.337 175.170 0.167 RESID 159 (L): CA 54.238 54.238 54.344 -0.106 RESID 159 (L): CB 43.872 43.872 43.210 0.662 RESID 159 (L): H 9.006 9.006 9.103 -0.097 RESID 160 (I): N 128.619 128.619 127.498 1.121 RESID 160 (I): HA 4.729 4.729 4.469 0.260 RESID 160 (I): C 173.414 173.414 174.609 -1.195 RESID 160 (I): CA 61.233 61.233 60.369 0.864 RESID 160 (I): CB 40.184 40.184 40.901 -0.717 RESID 160 (I): H 9.129 9.129 9.051 0.078 RESID 161 (T): N 122.266 122.266 122.487 -0.221 RESID 161 (T): HA 4.797 4.797 5.302 -0.505 RESID 161 (T): C 171.903 171.903 173.201 -1.298 RESID 161 (T): CA 61.666 61.666 61.044 0.622 RESID 161 (T): CB 70.025 70.025 71.495 -1.470 RESID 161 (T): H 8.818 8.818 8.423 0.395 RESID 162 (F): N 130.742 130.742 126.114 4.628 RESID 162 (F): HA 4.790 4.790 4.714 0.076 RESID 162 (F): C 173.404 173.404 173.415 -0.011 RESID 162 (F): CA 55.220 55.220 56.742 -1.522 RESID 162 (F): CB 39.740 39.740 41.639 -1.899 RESID 162 (F): H 9.219 9.219 8.755 0.464 RESID 163 (D): N 127.154 127.154 127.391 -0.237 RESID 163 (D): HA 4.956 4.956 5.148 -0.192 RESID 163 (D): C 174.933 174.933 174.534 0.399 RESID 163 (D): CA 53.410 53.410 52.832 0.578 RESID 163 (D): CB 43.324 43.324 42.817 0.507 RESID 163 (D): H 8.862 8.862 8.546 0.316 RESID 164 (L): N 131.658 131.658 127.935 3.723 RESID 164 (L): HA 4.595 4.595 4.809 -0.214 RESID 164 (L): C 174.511 174.511 175.525 -1.014 RESID 164 (L): CA 53.971 53.971 54.450 -0.479 RESID 164 (L): CB 43.097 43.097 45.595 -2.498 RESID 164 (L): H 8.938 8.938 8.541 0.397 RESID 165 (S): N 114.966 114.966 118.063 -3.097 RESID 165 (S): HA 5.186 5.186 5.178 0.008 RESID 165 (S): C 173.417 173.417 173.609 -0.192 RESID 165 (S): CA 56.600 56.600 57.388 -0.788 RESID 165 (S): CB 67.205 67.205 66.259 0.946 RESID 165 (S): H 8.995 8.995 8.635 0.360 RESID 166 (T): N 118.620 118.620 118.578 0.042 RESID 166 (T): HA 5.144 5.144 4.657 0.487 RESID 166 (T): C 173.151 173.151 172.431 0.720 RESID 166 (T): CA 60.362 60.362 61.436 -1.074 RESID 166 (T): CB 69.214 69.214 72.849 -3.635 RESID 166 (T): H 8.614 8.614 8.009 0.605 RESID 167 (A): N 124.595 124.595 124.751 -0.156 RESID 167 (A): HA 4.605 4.605 4.233 0.372 RESID 167 (A): C 179.460 179.460 178.591 0.869 RESID 167 (A): CA 51.556 51.556 52.464 -0.908 RESID 167 (A): CB 20.258 20.258 19.607 0.651 RESID 167 (A): H 8.107 8.107 8.689 -0.582 RESID 168 (E): N 123.906 123.906 122.340 1.566 RESID 168 (E): HA 4.498 4.498 3.835 0.663 RESID 168 (E): C 178.587 178.587 177.565 1.022 RESID 168 (E): CA 58.946 58.946 58.822 0.124 RESID 168 (E): CB 28.707 28.707 29.077 -0.370 RESID 168 (E): H 8.471 8.471 8.924 -0.453 RESID 169 (D): N 114.005 114.005 119.167 -5.162 RESID 169 (D): HA 4.483 4.483 4.449 0.034 RESID 169 (D): C 177.260 177.260 177.519 -0.259 RESID 169 (D): CA 55.918 55.918 56.426 -0.508 RESID 169 (D): CB 40.085 40.085 40.253 -0.168 RESID 169 (D): H 8.575 8.575 8.721 -0.146 RESID 170 (R): N 118.283 118.283 116.903 1.380 RESID 170 (R): HA 4.331 4.331 4.679 -0.348 RESID 170 (R): C 177.094 177.094 177.262 -0.168 RESID 170 (R): CA 55.836 55.836 55.657 0.179 RESID 170 (R): CB 31.984 31.984 31.499 0.485 RESID 170 (R): H 7.663 7.663 7.563 0.100 RESID 171 (W): N 122.336 122.336 123.190 -0.854 RESID 171 (W): HA 3.910 3.910 4.502 -0.592 RESID 171 (W): C 175.820 175.820 176.090 -0.270 RESID 171 (W): CA 60.876 60.876 61.454 -0.578 RESID 171 (W): CB 29.408 29.408 29.359 0.049 RESID 171 (W): H 7.689 7.689 7.812 -0.123 RESID 172 (D): N 114.179 114.179 116.819 -2.640 RESID 172 (D): HA 4.017 4.017 4.561 -0.544 RESID 172 (D): C 178.442 178.442 179.214 -0.772 RESID 172 (D): CA 57.503 57.503 56.905 0.598 RESID 172 (D): CB 40.164 40.164 40.738 -0.574 RESID 172 (D): H 8.690 8.690 8.449 0.241 RESID 173 (T): N 114.661 114.661 116.487 -1.826 RESID 173 (T): HA 3.990 3.990 4.151 -0.161 RESID 173 (T): C 175.985 175.985 175.960 0.025 RESID 173 (T): CA 65.585 65.585 65.506 0.079 RESID 173 (T): CB 69.076 69.076 69.108 -0.032 RESID 173 (T): H 7.635 7.635 7.855 -0.220 RESID 174 (V): N 113.687 113.687 114.694 -1.007 RESID 174 (V): HA 4.277 4.277 4.292 -0.015 RESID 174 (V): C 176.185 176.185 175.052 1.133 RESID 174 (V): CA 61.444 61.444 60.176 1.268 RESID 174 (V): CB 33.153 33.153 30.393 2.760 RESID 174 (V): H 7.447 7.447 7.795 -0.348 RESID 175 (K): N 123.084 123.084 120.913 2.171 RESID 175 (K): HA 2.844 2.844 3.450 -0.606 RESID 175 (K): C 177.321 177.321 177.956 -0.635 RESID 175 (K): CA 60.219 60.219 59.740 0.479 RESID 175 (K): CB 30.195 30.195 31.519 -1.324 RESID 175 (K): H 7.548 7.548 7.023 0.525 RESID 176 (S): N 114.046 114.046 115.461 -1.415 RESID 176 (S): HA 3.820 3.820 4.187 -0.367 RESID 176 (S): C 176.927 176.927 176.254 0.673 RESID 176 (S): CA 61.600 61.600 60.078 1.522 RESID 176 (S): CB 62.048 62.048 62.736 -0.688 RESID 176 (S): H 8.161 8.161 8.046 0.115 RESID 177 (L): N 126.125 126.125 122.530 3.595 RESID 177 (L): HA 4.173 4.173 3.782 0.391 RESID 177 (L): C 178.403 178.403 177.761 0.642 RESID 177 (L): CA 57.702 57.702 57.842 -0.140 RESID 177 (L): CB 41.076 41.076 41.330 -0.254 RESID 177 (L): H 7.587 7.587 6.973 0.614 RESID 178 (F): N 119.582 119.582 117.138 2.444 RESID 178 (F): HA 4.282 4.282 3.949 0.333 RESID 178 (F): C 177.277 177.277 177.809 -0.532 RESID 178 (F): CA 58.710 58.710 61.881 -3.171 RESID 178 (F): CB 35.540 35.540 37.644 -2.104 RESID 178 (F): H 9.067 9.067 6.721 2.346 RESID 179 (D): N 120.599 120.599 119.281 1.318 RESID 179 (D): HA 4.340 4.340 4.372 -0.032 RESID 179 (D): C 179.216 179.216 178.717 0.499 RESID 179 (D): CA 57.902 57.902 57.331 0.571 RESID 179 (D): CB 40.957 40.957 41.011 -0.055 RESID 179 (D): H 8.578 8.578 7.674 0.904 RESID 180 (T): N 118.300 118.300 117.057 1.243 RESID 180 (T): HA 3.849 3.849 3.981 -0.132 RESID 180 (T): C 176.875 176.875 176.958 -0.083 RESID 180 (T): CA 66.977 66.977 66.927 0.050 RESID 180 (T): CB 68.886 68.886 68.729 0.157 RESID 180 (T): H 7.771 7.771 8.439 -0.668 RESID 181 (V): N 123.234 123.234 121.759 1.475 RESID 181 (V): HA 3.594 3.594 3.547 0.047 RESID 181 (V): C 180.016 180.016 178.002 2.014 RESID 181 (V): CA 66.756 66.756 66.607 0.149 RESID 181 (V): CB 31.712 31.712 30.712 1.000 RESID 181 (V): H 8.831 8.831 8.407 0.424 RESID 182 (A): N 124.654 124.654 121.421 3.233 RESID 182 (A): HA 4.262 4.262 3.477 0.785 RESID 182 (A): C 180.510 180.510 179.486 1.024 RESID 182 (A): CA 56.459 56.459 54.734 1.725 RESID 182 (A): CB 17.563 17.563 18.150 -0.587 RESID 182 (A): H 9.662 9.662 7.790 1.872 RESID 183 (S): N 112.325 112.325 112.781 -0.456 RESID 183 (S): HA 4.173 4.173 4.312 -0.139 RESID 183 (S): C 173.817 173.817 176.289 -2.472 RESID 183 (S): CA 61.155 61.155 60.810 0.345 RESID 183 (S): CB 63.140 63.140 63.277 -0.137 RESID 183 (S): H 7.988 7.988 8.290 -0.302 RESID 184 (S): N 117.332 117.332 116.063 1.269 RESID 184 (S): HA 4.356 4.356 4.421 -0.065 RESID 184 (S): C 174.163 174.163 175.476 -1.313 RESID 184 (S): CA 59.502 59.502 60.061 -0.559 RESID 184 (S): CB 63.416 63.416 63.623 -0.207 RESID 184 (S): H 7.766 7.766 8.417 -0.651 RESID 185 (F): N 124.827 124.827 119.985 4.842 RESID 185 (F): HA 5.163 5.163 4.758 0.405 RESID 185 (F): C 174.545 174.545 175.827 -1.282 RESID 185 (F): CA 57.502 57.502 57.543 -0.041 RESID 185 (F): CB 38.390 38.390 39.683 -1.293 RESID 185 (F): H 7.101 7.101 7.723 -0.622 RESID 186 (H): N 127.050 127.050 121.097 5.953 RESID 186 (H): HA 5.153 5.153 4.581 0.572 RESID 186 (H): C 172.836 172.836 172.895 -0.059 RESID 186 (H): CA 54.156 54.156 54.801 -0.645 RESID 186 (H): CB 32.003 32.003 33.941 -1.938 RESID 186 (H): H 8.645 8.645 8.730 -0.085 RESID 187 (V): N 114.268 114.268 118.924 -4.656 RESID 187 (V): HA 5.160 5.160 5.055 0.105 RESID 187 (V): C 174.449 174.449 174.069 0.380 RESID 187 (V): CA 58.353 58.353 59.033 -0.680 RESID 187 (V): CB 33.409 33.409 35.008 -1.599 RESID 187 (V): H 7.466 7.466 7.414 0.052 N HA C CA CB H RESID 21 (L): 2.257 -0.113 0.491 0.188 -0.140 1.031 RESID 22 (G): 0.565 ----- 0.331 0.478 ----- -0.143 RESID 23 (S): -1.007 -0.429 -0.659 1.278 -0.910 0.312 RESID 24 (C): -2.400 0.206 -0.888 -0.071 0.337 -0.453 RESID 25 (G): 1.653 ----- -0.745 0.235 ----- 0.855 RESID 26 (G): -0.899 ----- 0.444 0.553 ----- -0.194 RESID 27 (V): 0.597 -0.219 1.577 0.625 -1.375 -0.001 RESID 28 (G): -4.071 ----- 0.928 0.235 ----- 0.141 RESID 29 (I): 1.387 -0.702 1.527 0.999 -1.304 0.243 RESID 30 (A): 1.694 -0.339 0.989 1.418 -1.079 0.034 RESID 31 (S): -0.011 0.037 0.149 -0.172 -0.076 -0.229 RESID 32 (L): 2.297 0.193 0.055 -0.198 -0.765 -0.518 RESID 33 (Q): 1.233 -0.291 -0.314 -0.161 -1.467 0.592 RESID 34 (R): -1.134 0.079 0.902 0.830 -0.097 -0.102 RESID 35 (Y): 1.238 -0.077 0.165 0.018 0.095 0.450 RESID 36 (S): -0.471 -0.145 -0.459 0.187 -1.374 -0.159 RESID 37 (D): 4.234 -0.233 -0.235 -1.045 -1.331 0.189 RESID 38 (T): -3.726 0.440 0.244 -2.347 -0.253 -0.069 RESID 39 (K): 3.961 0.220 0.185 -0.785 -0.812 0.386 RESID 40 (D): 2.051 0.303 -0.332 0.320 1.018 0.225 RESID 41 (G): 0.548 ----- -0.980 1.611 ----- -1.005 RESID 42 (Y): -4.008 -0.440 0.080 1.308 0.306 -0.263 RESID 43 (E): -2.519 0.390 -1.094 -0.901 -0.371 0.041 RESID 44 (F): -4.343 -0.407 -0.109 0.038 -1.493 0.163 RESID 45 (L): -3.464 0.700 -0.418 -1.497 0.758 0.479 RESID 46 (Y): -9.069 0.053 -0.724 1.012 -0.716 0.752 RESID 47 (P): ----- 0.118 0.318 0.460 -0.737 ----- RESID 48 (N): -0.484 -0.108 0.188 2.637 -0.037 0.393 RESID 49 (G): 2.880 ----- 0.090 0.250 ----- -0.043 RESID 50 (W): 1.338 0.441 -1.146 0.481 0.347 0.253 RESID 51 (I): -2.953 0.135 0.323 -0.980 2.095 0.839 RESID 52 (G): -0.768 ----- 0.092 1.499 ----- 0.350 RESID 53 (V): -1.749 -0.129 -0.158 -0.504 -0.125 -0.900 RESID 54 (D): 0.342 -0.035 0.912 0.746 -0.097 -0.154 RESID 55 (V): 5.690 -0.138 1.818 0.600 -0.764 0.075 RESID 56 (K): 2.516 -0.166 0.116 0.789 -0.603 0.476 RESID 57 (G): -0.949 ----- 0.223 0.556 ----- -0.293 RESID 58 (A): 0.504 -0.025 0.237 1.237 -0.231 0.266 RESID 59 (S): -1.524 0.335 -1.195 -1.077 0.687 -0.124 RESID 60 (P): ----- 0.140 0.121 -0.189 -0.302 ----- RESID 61 (G): 2.087 ----- -0.066 0.738 ----- 0.275 RESID 62 (V): -1.505 0.583 0.728 -1.636 -0.213 -0.208 RESID 63 (D): 1.562 0.159 0.914 1.279 0.612 0.867 RESID 64 (V): -1.815 0.147 -1.026 0.249 0.132 -0.099 RESID 65 (V): 1.346 0.712 1.186 0.007 3.255 0.208 RESID 66 (F): -3.805 0.372 0.136 -0.260 1.791 -0.652 RESID 67 (R): -5.593 -0.106 -0.429 -0.733 0.378 0.603 RESID 68 (D): -6.002 -0.390 0.997 0.997 1.279 -1.083 RESID 69 (L): -0.740 -0.050 -0.013 -0.019 0.865 -0.228 RESID 70 (I): 1.959 0.167 1.233 -1.361 0.371 0.358 RESID 71 (E): 5.238 -0.119 0.814 -0.329 -2.353 1.043 RESID 72 (R): -1.960 -0.126 -0.577 -0.262 -0.575 -0.460 RESID 73 (D): -1.170 0.047 -2.120 -0.331 0.865 0.126 RESID 74 (E): 3.361 1.007 -0.840 0.353 2.194 -0.215 RESID 75 (N): -4.171 -0.172 -1.165 0.283 -0.098 0.652 RESID 76 (L): -7.290 0.202 0.321 -0.965 -0.383 0.498 RESID 77 (S): -4.645 0.476 -0.105 0.097 1.116 -0.657 RESID 78 (V): -4.858 0.689 0.368 -0.067 -0.378 -0.071 RESID 79 (I): 0.696 0.090 1.242 -0.232 1.051 1.371 RESID 80 (I): 2.547 0.095 0.692 0.342 -0.681 0.358 RESID 81 (S): 0.940 0.103 0.811 -0.525 -0.925 0.238 RESID 82 (E): 0.724 -0.263 0.448 2.077 -0.984 0.206 RESID 83 (I): 1.384 0.027 -1.113 0.574 1.826 0.215 RESID 84 (P): ----- -0.053 -0.119 0.558 -0.406 ----- RESID 85 (S): -2.184 -0.004 -0.827 -0.374 0.090 -0.115 RESID 86 (D): -0.968 0.015 -0.044 -1.417 -0.976 0.208 RESID 87 (K): 1.481 -0.064 0.781 -0.505 -1.718 0.211 RESID 88 (T): -0.847 0.043 -0.579 0.998 -0.438 0.432 RESID 89 (L): -0.156 -0.024 -0.065 -0.437 0.666 -0.875 RESID 90 (T): -3.927 0.134 0.698 -1.394 0.028 0.282 RESID 91 (D): 0.851 0.081 -0.827 0.051 0.968 -0.269 RESID 92 (L): 0.630 0.132 -0.201 -0.850 -1.486 0.050 RESID 93 (G): 3.277 ----- 1.602 -0.733 ----- 0.272 RESID 94 (T): 1.443 -0.395 -1.620 1.033 -0.351 0.596 RESID 95 (A): -0.794 -0.486 -0.335 0.111 -0.615 -0.017 RESID 96 (T): -4.404 -0.506 -1.413 -0.519 -0.236 -0.003 RESID 97 (D): 0.117 -0.178 0.958 0.246 -0.493 -0.591 RESID 98 (V): 1.881 -0.148 0.632 -0.141 -0.322 -0.440 RESID 99 (G): 0.832 ----- -0.989 1.686 ----- 0.762 RESID 100 (Y): -0.390 -0.033 0.828 0.353 -1.119 0.978 RESID 101 (R): 2.264 0.065 0.167 0.552 -0.096 -0.377 RESID 102 (F): -0.673 0.127 0.426 -1.149 -0.751 -0.336 RESID 103 (M): 0.038 0.005 -0.228 -0.183 2.478 0.664 RESID 104 (K): -1.334 0.007 -1.174 0.006 -0.355 -0.215 RESID 105 (T): -1.479 0.001 0.466 -0.551 0.431 -0.019 RESID 106 (V): 1.621 -0.048 0.636 -0.044 0.475 -0.247 RESID 107 (N): 1.841 0.130 1.572 0.416 0.275 0.148 RESID 108 (D): 1.139 0.133 0.540 -0.482 -0.434 0.596 RESID 109 (A): 4.626 0.022 0.727 0.373 -1.646 0.100 RESID 110 (S): 0.520 -0.141 -0.927 0.238 0.685 0.091 RESID 111 (Q): 1.421 0.024 -0.738 -0.831 0.294 0.458 RESID 112 (G): -2.612 ----- -0.126 -0.428 ----- 0.034 RESID 113 (D): -0.573 -0.208 -0.602 0.336 -1.346 0.028 RESID 114 (R): -1.081 0.679 0.351 -1.680 1.774 -0.379 RESID 115 (Q): 0.656 0.009 -0.613 0.076 -1.161 0.825 RESID 116 (A): 2.401 0.109 -0.087 0.195 0.901 1.269 RESID 117 (E): -1.598 -0.036 -0.577 -0.299 0.423 0.730 RESID 118 (L): -1.427 -0.110 0.017 0.536 0.534 0.022 RESID 119 (I): 0.042 0.223 -0.981 -0.815 0.399 0.646 RESID 120 (N): -0.790 0.127 -0.542 0.667 0.746 0.130 RESID 121 (A): 1.965 0.213 -0.488 -0.093 1.373 -0.186 RESID 122 (E): 0.330 0.169 -0.453 0.492 -0.159 0.304 RESID 123 (A): 1.446 0.107 -0.040 0.419 1.034 0.508 RESID 124 (R): 0.638 0.111 -1.655 -0.357 -0.663 0.158 RESID 125 (D): -1.046 -0.437 0.401 -0.057 1.147 -0.063 RESID 126 (E): 0.660 0.020 -0.469 -0.509 -3.198 -0.086 RESID 127 (D): 2.976 -0.022 -1.044 0.318 -0.024 -0.175 RESID 128 (G): 3.174 ----- -0.604 0.117 ----- 0.323 RESID 129 (Q): 2.589 -0.173 -0.473 -0.346 -1.977 -0.477 RESID 130 (V): 6.827 0.191 0.747 0.773 -0.726 0.073 RESID 131 (Y): 1.628 0.071 0.497 0.430 0.784 -0.143 RESID 132 (Y): -2.385 0.738 -0.187 -1.924 -0.599 0.021 RESID 133 (T): -2.197 0.941 1.538 -0.541 -0.183 0.045 RESID 134 (L): -1.368 0.532 0.001 -1.641 -0.433 0.681 RESID 135 (E): -0.355 0.801 0.714 -0.656 -0.584 0.144 RESID 136 (Y): 2.909 -0.243 -2.315 -0.131 0.432 0.262 RESID 137 (R): -2.093 0.553 -0.669 -1.441 -1.444 0.197 RESID 138 (V): 2.946 -0.404 -0.078 1.586 0.539 0.128 RESID 139 (L): 6.647 -0.093 1.370 0.606 -1.056 0.982 RESID 140 (V): -1.447 0.036 0.320 0.269 0.047 0.592 RESID 141 (G): 0.824 ----- 0.536 0.386 ----- 0.120 RESID 142 (D): -0.693 -0.106 0.474 1.051 0.022 0.189 RESID 143 (N): 0.355 -0.070 0.642 0.059 -0.734 -0.172 RESID 144 (V): 2.385 0.016 0.834 0.832 ----- 0.362 RESID 145 (E): 1.542 0.218 0.374 -0.595 1.159 0.616 RESID 146 (R): 1.329 0.618 -1.925 -0.941 1.429 0.074 RESID 147 (H): 7.887 0.243 -0.551 -0.620 0.348 1.136 RESID 148 (D): 1.504 1.167 0.762 -0.773 -1.153 0.562 RESID 149 (L): -2.665 0.361 0.142 0.615 1.759 0.786 RESID 150 (A): 0.246 0.356 0.359 -0.818 -1.115 0.599 RESID 151 (S): -0.762 0.330 -0.182 -0.691 -0.481 1.036 RESID 152 (V): 0.575 0.583 0.907 -0.948 1.445 0.337 RESID 153 (T): -3.486 -0.186 -1.533 -0.228 -3.501 -0.072 RESID 154 (T): -5.938 0.305 -0.071 -1.139 0.818 -0.548 RESID 155 (N): -6.019 0.071 -0.060 1.164 1.474 0.449 RESID 156 (R): -1.581 -0.094 0.012 -0.072 -1.277 0.474 RESID 157 (G): 2.262 ----- -0.454 0.782 ----- 0.490 RESID 158 (K): -3.667 0.388 -0.759 -1.357 1.765 0.207 RESID 159 (L): -2.778 0.168 0.167 -0.106 0.662 -0.097 RESID 160 (I): 1.121 0.260 -1.195 0.864 -0.717 0.078 RESID 161 (T): -0.221 -0.505 -1.298 0.622 -1.470 0.395 RESID 162 (F): 4.628 0.076 -0.011 -1.522 -1.899 0.464 RESID 163 (D): -0.237 -0.192 0.399 0.578 0.507 0.316 RESID 164 (L): 3.723 -0.214 -1.014 -0.479 -2.498 0.397 RESID 165 (S): -3.097 0.008 -0.192 -0.788 0.946 0.360 RESID 166 (T): 0.042 0.487 0.720 -1.074 -3.635 0.605 RESID 167 (A): -0.156 0.372 0.869 -0.908 0.651 -0.582 RESID 168 (E): 1.566 0.663 1.022 0.124 -0.370 -0.453 RESID 169 (D): -5.162 0.034 -0.259 -0.508 -0.168 -0.146 RESID 170 (R): 1.380 -0.348 -0.168 0.179 0.485 0.100 RESID 171 (W): -0.854 -0.592 -0.270 -0.578 0.049 -0.123 RESID 172 (D): -2.640 -0.544 -0.772 0.598 -0.574 0.241 RESID 173 (T): -1.826 -0.161 0.025 0.079 -0.032 -0.220 RESID 174 (V): -1.007 -0.015 1.133 1.268 2.760 -0.348 RESID 175 (K): 2.171 -0.606 -0.635 0.479 -1.324 0.525 RESID 176 (S): -1.415 -0.367 0.673 1.522 -0.688 0.115 RESID 177 (L): 3.595 0.391 0.642 -0.140 -0.254 0.614 RESID 178 (F): 2.444 0.333 -0.532 -3.171 -2.104 2.346 RESID 179 (D): 1.318 -0.032 0.499 0.571 -0.055 0.904 RESID 180 (T): 1.243 -0.132 -0.083 0.050 0.157 -0.668 RESID 181 (V): 1.475 0.047 2.014 0.149 1.000 0.424 RESID 182 (A): 3.233 0.785 1.024 1.725 -0.587 1.872 RESID 183 (S): -0.456 -0.139 -2.472 0.345 -0.137 -0.302 RESID 184 (S): 1.269 -0.065 -1.313 -0.559 -0.207 -0.651 RESID 185 (F): 4.842 0.405 -1.282 -0.041 -1.293 -0.622 RESID 186 (H): 5.953 0.572 -0.059 -0.645 -1.938 -0.085 RESID 187 (V): -4.656 0.105 0.380 -0.680 -1.599 0.052 DATA CS_STAT_INFO N RMS: 2.778 ppm Count: 164 Average Difference: -0.031 +/- 2.786 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 183 Average Difference: -0.085 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.824 ppm Count: 168 Average Difference: 0.018 +/- 0.827 ppm DATA CS_STAT_INFO CA RMS: 0.862 ppm Count: 168 Average Difference: 0.013 +/- 0.864 ppm DATA CS_STAT_INFO CB RMS: 1.143 ppm Count: 152 Average Difference: 0.149 +/- 1.137 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 164 Average Difference: -0.173 +/- 0.501 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 20 (P): HA 4.472 4.472 4.396 0.076 RESID 20 (P): C 177.006 177.006 176.555 0.451 RESID 20 (P): CA 63.040 63.040 63.512 -0.472 RESID 20 (P): CB 32.064 32.064 32.281 -0.217 RESID 21 (L): N 122.423 122.423 121.173 1.250 RESID 21 (L): HA 4.341 4.341 4.410 -0.069 RESID 21 (L): C 177.928 177.928 176.895 1.033 RESID 21 (L): CA 55.318 55.318 54.673 0.645 RESID 21 (L): CB 42.266 42.266 42.388 -0.122 RESID 21 (L): H 8.551 8.551 7.539 1.012 RESID 22 (G): N 109.759 109.759 110.696 -0.937 RESID 22 (G): C 174.309 174.309 172.720 1.589 RESID 22 (G): CA 45.230 45.230 44.493 0.737 RESID 22 (G): H 8.423 8.423 8.165 0.258 RESID 23 (S): N 115.538 115.538 114.971 0.567 RESID 23 (S): HA 4.488 4.488 4.784 -0.296 RESID 23 (S): C 174.841 174.841 173.093 1.748 RESID 23 (S): CA 58.329 58.329 57.929 0.399 RESID 23 (S): CB 63.957 63.957 63.959 -0.002 RESID 23 (S): H 8.233 8.233 8.271 -0.038 RESID 24 (C): N 120.699 120.699 122.940 -2.241 RESID 24 (C): HA 4.542 4.542 4.607 -0.065 RESID 24 (C): C 175.079 175.079 174.974 0.105 RESID 24 (C): CA 58.717 58.717 59.215 -0.499 RESID 24 (C): CB 27.969 27.969 28.782 -0.813 RESID 24 (C): H 8.493 8.493 8.333 0.160 RESID 25 (G): N 110.895 110.895 112.858 -1.963 RESID 25 (G): C 174.402 174.402 175.170 -0.768 RESID 25 (G): CA 45.478 45.478 45.218 0.260 RESID 25 (G): H 8.449 8.449 8.542 -0.093 RESID 26 (G): N 108.733 108.733 107.435 1.298 RESID 26 (G): C 174.113 174.113 174.803 -0.690 RESID 26 (G): CA 45.180 45.180 45.567 -0.387 RESID 26 (G): H 8.236 8.236 8.562 -0.326 RESID 27 (V): N 118.903 118.903 117.338 1.565 RESID 27 (V): HA 4.124 4.124 4.319 -0.195 RESID 27 (V): C 176.630 176.630 175.420 1.210 RESID 27 (V): CA 62.385 62.385 60.388 1.997 RESID 27 (V): CB 32.521 32.521 33.783 -1.262 RESID 27 (V): H 8.019 8.019 7.228 0.791 RESID 28 (G): N 112.317 112.317 110.590 1.727 RESID 28 (G): C 174.378 174.378 175.630 -1.252 RESID 28 (G): CA 45.346 45.346 44.150 1.196 RESID 28 (G): H 8.483 8.483 8.461 0.022 RESID 29 (I): N 119.788 119.788 120.858 -1.070 RESID 29 (I): HA 4.081 4.081 4.224 -0.143 RESID 29 (I): C 176.168 176.168 175.515 0.653 RESID 29 (I): CA 61.412 61.412 60.635 0.777 RESID 29 (I): CB 38.557 38.557 35.699 2.858 RESID 29 (I): H 7.948 7.948 8.246 -0.298 RESID 30 (A): N 126.009 126.009 123.946 2.063 RESID 30 (A): HA 4.288 4.288 4.562 -0.274 RESID 30 (A): C 177.504 177.504 176.214 1.290 RESID 30 (A): CA 52.865 52.865 51.199 1.666 RESID 30 (A): CB 18.966 18.966 21.026 -2.060 RESID 30 (A): H 8.247 8.247 7.144 1.103 RESID 31 (S): N 113.949 113.949 115.786 -1.837 RESID 31 (S): HA 4.392 4.392 4.373 0.019 RESID 31 (S): C 173.644 173.644 173.413 0.231 RESID 31 (S): CA 58.329 58.329 58.710 -0.381 RESID 31 (S): CB 63.609 63.609 63.980 -0.371 RESID 31 (S): H 8.045 8.045 8.353 -0.308 RESID 32 (L): N 122.240 122.240 121.253 0.987 RESID 32 (L): HA 4.545 4.545 4.227 0.318 RESID 32 (L): C 176.001 176.001 176.437 -0.436 RESID 32 (L): CA 53.877 53.877 53.794 0.083 RESID 32 (L): CB 44.245 44.245 43.249 0.996 RESID 32 (L): H 7.749 7.749 8.125 -0.376 RESID 33 (Q): N 120.685 120.685 120.435 0.250 RESID 33 (Q): HA 4.382 4.382 4.531 -0.149 RESID 33 (Q): C 172.944 172.944 173.962 -1.018 RESID 33 (Q): CA 53.461 53.461 53.662 -0.201 RESID 33 (Q): CB 30.743 30.743 31.269 -0.526 RESID 33 (Q): H 8.780 8.780 8.397 0.383 RESID 34 (R): N 120.341 120.341 120.077 0.264 RESID 34 (R): HA 4.904 4.904 4.886 0.018 RESID 34 (R): C 175.846 175.846 174.714 1.132 RESID 34 (R): CA 55.701 55.701 54.879 0.822 RESID 34 (R): CB 32.742 32.742 32.921 -0.179 RESID 34 (R): H 8.274 8.274 8.374 -0.100 RESID 35 (Y): N 128.733 128.733 124.806 3.927 RESID 35 (Y): HA 4.558 4.558 4.748 -0.190 RESID 35 (Y): C 173.307 173.307 173.019 0.288 RESID 35 (Y): CA 57.733 57.733 58.034 -0.301 RESID 35 (Y): CB 41.583 41.583 41.922 -0.339 RESID 35 (Y): H 9.104 9.104 8.292 0.812 RESID 36 (S): N 119.150 119.150 120.769 -1.619 RESID 36 (S): HA 4.786 4.786 5.007 -0.221 RESID 36 (S): C 172.002 172.002 172.336 -0.334 RESID 36 (S): CA 56.341 56.341 57.009 -0.668 RESID 36 (S): CB 65.327 65.327 66.971 -1.644 RESID 36 (S): H 7.398 7.398 7.888 -0.490 RESID 37 (D): N 124.935 124.935 122.386 2.549 RESID 37 (D): HA 4.671 4.671 4.996 -0.325 RESID 37 (D): C 176.089 176.089 176.723 -0.634 RESID 37 (D): CA 52.809 52.809 52.908 -0.099 RESID 37 (D): CB 42.465 42.465 43.896 -1.431 RESID 37 (D): H 8.607 8.607 8.500 0.107 RESID 38 (T): N 117.032 117.032 116.230 0.802 RESID 38 (T): HA 4.316 4.316 4.042 0.274 RESID 38 (T): C 175.794 175.794 175.952 -0.158 RESID 38 (T): CA 63.123 63.123 64.710 -1.587 RESID 38 (T): CB 68.905 68.905 69.109 -0.204 RESID 38 (T): H 8.470 8.470 8.609 -0.139 RESID 39 (K): N 124.893 124.893 120.888 4.005 RESID 39 (K): HA 4.189 4.189 4.027 0.162 RESID 39 (K): C 177.678 177.678 178.265 -0.587 RESID 39 (K): CA 58.795 58.795 59.322 -0.527 RESID 39 (K): CB 31.668 31.668 32.336 -0.668 RESID 39 (K): H 8.201 8.201 7.831 0.370 RESID 40 (D): N 118.183 118.183 115.614 2.569 RESID 40 (D): HA 4.821 4.821 4.562 0.259 RESID 40 (D): C 176.752 176.752 177.305 -0.553 RESID 40 (D): CA 54.879 54.879 54.151 0.728 RESID 40 (D): CB 41.869 41.869 40.806 1.063 RESID 40 (D): H 8.480 8.480 8.434 0.046 RESID 41 (G): N 108.978 108.978 107.456 1.522 RESID 41 (G): C 172.396 172.396 173.076 -0.680 RESID 41 (G): CA 47.116 47.116 45.511 1.605 RESID 41 (G): H 7.421 7.421 8.272 -0.851 RESID 42 (Y): N 112.046 112.046 116.341 -4.295 RESID 42 (Y): HA 5.394 5.394 5.914 -0.520 RESID 42 (Y): C 173.028 173.028 173.157 -0.129 RESID 42 (Y): CA 55.832 55.832 54.210 1.622 RESID 42 (Y): CB 41.854 41.854 41.752 0.102 RESID 42 (Y): H 7.506 7.506 7.832 -0.326 RESID 43 (E): N 117.470 117.470 119.785 -2.315 RESID 43 (E): HA 5.468 5.468 5.207 0.261 RESID 43 (E): C 173.311 173.311 174.553 -1.242 RESID 43 (E): CA 54.231 54.231 55.127 -0.896 RESID 43 (E): CB 33.625 33.625 33.666 -0.041 RESID 43 (E): H 8.934 8.934 8.829 0.105 RESID 44 (F): N 112.795 112.795 117.749 -4.954 RESID 44 (F): HA 4.842 4.842 5.187 -0.345 RESID 44 (F): C 172.776 172.776 173.290 -0.514 RESID 44 (F): CA 56.616 56.616 56.923 -0.307 RESID 44 (F): CB 40.449 40.449 41.678 -1.229 RESID 44 (F): H 8.532 8.532 8.510 0.022 RESID 45 (L): N 119.784 119.784 122.288 -2.504 RESID 45 (L): HA 5.520 5.520 5.004 0.516 RESID 45 (L): C 174.965 174.965 176.515 -1.550 RESID 45 (L): CA 52.774 52.774 54.086 -1.312 RESID 45 (L): CB 44.650 44.650 42.298 2.352 RESID 45 (L): H 9.241 9.241 8.847 0.394 RESID 46 (Y): N 113.008 113.008 119.312 -6.304 RESID 46 (Y): HA 4.913 4.913 4.876 0.037 RESID 46 (Y): C 171.354 171.354 172.113 -0.759 RESID 46 (Y): CA 54.757 54.757 54.845 -0.088 RESID 46 (Y): CB 38.147 38.147 39.066 -0.919 RESID 46 (Y): H 8.951 8.951 8.787 0.164 RESID 47 (P): HA 4.007 4.007 4.193 -0.186 RESID 47 (P): C 176.165 176.165 176.476 -0.311 RESID 47 (P): CA 63.318 63.318 61.836 1.482 RESID 47 (P): CB 31.340 31.340 32.857 -1.517 RESID 48 (N): N 119.923 119.923 118.518 1.405 RESID 48 (N): HA 4.263 4.263 4.343 -0.080 RESID 48 (N): C 176.347 176.347 176.484 -0.137 RESID 48 (N): CA 55.201 55.201 54.590 0.611 RESID 48 (N): CB 38.588 38.588 38.397 0.191 RESID 48 (N): H 8.163 8.163 7.943 0.220 RESID 49 (G): N 111.442 111.442 107.446 3.996 RESID 49 (G): C 174.985 174.985 173.979 1.006 RESID 49 (G): CA 45.392 45.392 45.260 0.132 RESID 49 (G): H 8.702 8.702 8.754 -0.052 RESID 50 (W): N 122.100 122.100 120.874 1.226 RESID 50 (W): HA 5.342 5.342 5.347 -0.005 RESID 50 (W): C 176.370 176.370 177.369 -0.999 RESID 50 (W): CA 57.293 57.293 56.294 0.999 RESID 50 (W): CB 30.104 30.104 30.274 -0.171 RESID 50 (W): H 8.008 8.008 7.642 0.366 RESID 51 (I): N 117.163 117.163 119.566 -2.403 RESID 51 (I): HA 4.955 4.955 4.880 0.075 RESID 51 (I): C 175.549 175.549 174.797 0.752 RESID 51 (I): CA 59.228 59.228 59.719 -0.491 RESID 51 (I): CB 42.089 42.089 41.559 0.530 RESID 51 (I): H 9.249 9.249 8.665 0.584 RESID 52 (G): N 111.812 111.812 110.719 1.093 RESID 52 (G): C 173.956 173.956 173.790 0.166 RESID 52 (G): CA 45.404 45.404 43.797 1.607 RESID 52 (G): H 8.787 8.787 8.359 0.428 RESID 53 (V): N 122.174 122.174 123.746 -1.572 RESID 53 (V): HA 4.144 4.144 4.193 -0.049 RESID 53 (V): C 174.921 174.921 175.192 -0.271 RESID 53 (V): CA 60.657 60.657 61.021 -0.364 RESID 53 (V): CB 34.040 34.040 34.881 -0.841 RESID 53 (V): H 7.763 7.763 8.337 -0.574 RESID 54 (D): N 125.424 125.424 125.840 -0.416 RESID 54 (D): HA 4.589 4.589 4.611 -0.022 RESID 54 (D): C 176.890 176.890 176.216 0.674 RESID 54 (D): CA 54.450 54.450 54.840 -0.390 RESID 54 (D): CB 41.173 41.173 41.114 0.059 RESID 54 (D): H 8.425 8.425 8.510 -0.085 RESID 55 (V): N 120.335 120.335 118.549 1.786 RESID 55 (V): HA 4.168 4.168 4.419 -0.251 RESID 55 (V): C 176.785 176.785 175.599 1.186 RESID 55 (V): CA 61.919 61.919 61.145 0.774 RESID 55 (V): CB 31.790 31.790 32.405 -0.615 RESID 55 (V): H 8.215 8.215 8.271 -0.056 RESID 56 (K): N 124.881 124.881 123.746 1.135 RESID 56 (K): HA 4.202 4.202 4.292 -0.090 RESID 56 (K): C 177.828 177.828 177.937 -0.109 RESID 56 (K): CA 58.003 58.003 57.649 0.354 RESID 56 (K): CB 31.637 31.637 32.451 -0.814 RESID 56 (K): H 8.331 8.331 8.054 0.277 RESID 57 (G): N 111.152 111.152 111.764 -0.612 RESID 57 (G): C 174.253 174.253 174.147 0.106 RESID 57 (G): CA 45.360 45.360 44.849 0.512 RESID 57 (G): H 8.651 8.651 8.928 -0.277 RESID 58 (A): N 123.085 123.085 122.618 0.467 RESID 58 (A): HA 4.383 4.383 4.444 -0.061 RESID 58 (A): C 177.125 177.125 177.083 0.042 RESID 58 (A): CA 52.354 52.354 51.450 0.904 RESID 58 (A): CB 19.617 19.617 19.600 0.017 RESID 58 (A): H 7.839 7.839 7.548 0.291 RESID 59 (S): N 115.088 115.088 115.136 -0.048 RESID 59 (S): HA 4.688 4.688 4.395 0.293 RESID 59 (S): C 171.885 171.885 173.268 -1.383 RESID 59 (S): CA 56.951 56.951 57.998 -1.047 RESID 59 (S): CB 63.123 63.123 63.094 0.029 RESID 59 (S): H 8.186 8.186 8.239 -0.053 RESID 60 (P): HA 4.349 4.349 4.359 -0.010 RESID 60 (P): C 177.660 177.660 177.657 0.003 RESID 60 (P): CA 64.225 64.225 63.740 0.485 RESID 60 (P): CB 31.541 31.541 31.764 -0.223 RESID 61 (G): N 111.997 111.997 111.195 0.802 RESID 61 (G): C 174.070 174.070 174.013 0.057 RESID 61 (G): CA 45.614 45.614 44.977 0.636 RESID 61 (G): H 8.730 8.730 8.613 0.117 RESID 62 (V): N 120.539 120.539 121.881 -1.342 RESID 62 (V): HA 4.277 4.277 3.776 0.501 RESID 62 (V): C 175.277 175.277 175.016 0.261 RESID 62 (V): CA 62.927 62.927 63.978 -1.051 RESID 62 (V): CB 31.555 31.555 30.865 0.690 RESID 62 (V): H 7.573 7.573 7.448 0.125 RESID 63 (D): N 128.619 128.619 126.692 1.927 RESID 63 (D): HA 4.907 4.907 4.744 0.163 RESID 63 (D): C 176.177 176.177 175.399 0.778 RESID 63 (D): CA 55.855 55.855 54.770 1.085 RESID 63 (D): CB 44.275 44.275 44.251 0.024 RESID 63 (D): H 9.084 9.084 8.169 0.915 RESID 64 (V): N 115.687 115.687 111.103 4.584 RESID 64 (V): HA 4.310 4.310 4.641 -0.331 RESID 64 (V): C 172.853 172.853 173.093 -0.240 RESID 64 (V): CA 61.171 61.171 59.891 1.280 RESID 64 (V): CB 35.908 35.908 35.118 0.790 RESID 64 (V): H 7.314 7.314 7.401 -0.087 RESID 65 (V): N 124.933 124.933 118.657 6.276 RESID 65 (V): HA 5.056 5.056 4.516 0.540 RESID 65 (V): C 175.266 175.266 173.238 2.028 RESID 65 (V): CA 61.082 61.082 60.330 0.752 RESID 65 (V): CB 36.667 36.667 36.087 0.581 RESID 65 (V): H 8.146 8.146 7.644 0.502 RESID 66 (F): N 122.916 122.916 127.370 -4.454 RESID 66 (F): HA 5.491 5.491 5.435 0.056 RESID 66 (F): C 174.371 174.371 174.662 -0.291 RESID 66 (F): CA 56.529 56.529 56.179 0.349 RESID 66 (F): CB 44.159 44.159 42.020 2.139 RESID 66 (F): H 8.469 8.469 8.976 -0.507 RESID 67 (R): N 116.381 116.381 121.230 -4.849 RESID 67 (R): HA 4.505 4.505 4.516 -0.011 RESID 67 (R): C 173.455 173.455 173.854 -0.399 RESID 67 (R): CA 53.834 53.834 54.613 -0.779 RESID 67 (R): CB 34.898 34.898 34.246 0.652 RESID 67 (R): H 9.271 9.271 8.740 0.531 RESID 68 (D): N 121.066 121.066 123.159 -2.093 RESID 68 (D): HA 4.051 4.051 4.836 -0.785 RESID 68 (D): C 176.670 176.670 176.726 -0.056 RESID 68 (D): CA 54.616 54.616 52.684 1.932 RESID 68 (D): CB 42.901 42.901 41.620 1.281 RESID 68 (D): H 7.165 7.165 8.494 -1.329 RESID 69 (L): N 124.078 124.078 125.106 -1.028 RESID 69 (L): HA 4.025 4.025 4.000 0.025 RESID 69 (L): C 177.463 177.463 178.733 -1.270 RESID 69 (L): CA 57.408 57.408 57.581 -0.173 RESID 69 (L): CB 43.149 43.149 42.173 0.976 RESID 69 (L): H 8.314 8.314 7.872 0.442 RESID 70 (I): N 118.341 118.341 117.253 1.088 RESID 70 (I): HA 4.073 4.073 3.864 0.209 RESID 70 (I): C 177.093 177.093 176.038 1.055 RESID 70 (I): CA 61.858 61.858 63.905 -2.047 RESID 70 (I): CB 38.620 38.620 38.405 0.215 RESID 70 (I): H 8.178 8.178 7.558 0.620 RESID 71 (E): N 122.254 122.254 117.041 5.213 RESID 71 (E): HA 4.384 4.384 4.521 -0.137 RESID 71 (E): C 176.084 176.084 175.432 0.652 RESID 71 (E): CA 54.808 54.808 55.194 -0.386 RESID 71 (E): CB 28.758 28.758 30.704 -1.946 RESID 71 (E): H 8.974 8.974 8.271 0.703 RESID 72 (R): N 121.414 121.414 123.585 -2.171 RESID 72 (R): HA 3.982 3.982 4.254 -0.272 RESID 72 (R): C 176.478 176.478 177.090 -0.612 RESID 72 (R): CA 58.240 58.240 58.437 -0.197 RESID 72 (R): CB 29.964 29.964 30.730 -0.766 RESID 72 (R): H 8.052 8.052 8.610 -0.558 RESID 73 (D): N 117.425 117.425 117.738 -0.313 RESID 73 (D): HA 4.451 4.451 4.504 -0.053 RESID 73 (D): C 173.783 173.783 175.946 -2.163 RESID 73 (D): CA 55.074 55.074 55.916 -0.842 RESID 73 (D): CB 40.742 40.742 40.821 -0.079 RESID 73 (D): H 8.455 8.455 8.553 -0.098 RESID 74 (E): N 124.050 124.050 117.093 6.957 RESID 74 (E): HA 5.499 5.499 4.669 0.830 RESID 74 (E): C 174.110 174.110 175.526 -1.416 RESID 74 (E): CA 56.478 56.478 56.745 -0.267 RESID 74 (E): CB 32.446 32.446 30.480 1.966 RESID 74 (E): H 7.773 7.773 8.236 -0.463 RESID 75 (N): N 119.794 119.794 118.887 0.907 RESID 75 (N): HA 4.763 4.763 4.845 -0.082 RESID 75 (N): C 171.893 171.893 173.404 -1.511 RESID 75 (N): CA 52.963 52.963 52.793 0.170 RESID 75 (N): CB 42.369 42.369 42.053 0.316 RESID 75 (N): H 8.891 8.891 8.420 0.471 RESID 76 (L): N 116.438 116.438 120.975 -4.537 RESID 76 (L): HA 5.341 5.341 5.240 0.101 RESID 76 (L): C 174.630 174.630 174.592 0.038 RESID 76 (L): CA 52.828 52.828 54.036 -1.208 RESID 76 (L): CB 45.879 45.879 46.451 -0.572 RESID 76 (L): H 9.166 9.166 8.395 0.771 RESID 77 (S): N 114.543 114.543 120.076 -5.533 RESID 77 (S): HA 5.432 5.432 4.817 0.615 RESID 77 (S): C 172.602 172.602 172.548 0.054 RESID 77 (S): CA 56.593 56.593 56.828 -0.235 RESID 77 (S): CB 66.720 66.720 65.008 1.712 RESID 77 (S): H 8.352 8.352 8.774 -0.422 RESID 78 (V): N 122.017 122.017 127.667 -5.650 RESID 78 (V): HA 4.969 4.969 4.308 0.661 RESID 78 (V): C 174.861 174.861 174.640 0.221 RESID 78 (V): CA 61.184 61.184 61.140 0.044 RESID 78 (V): CB 33.312 33.312 33.295 0.017 RESID 78 (V): H 8.306 8.306 8.528 -0.222 RESID 79 (I): N 128.458 128.458 127.666 0.792 RESID 79 (I): HA 4.721 4.721 4.582 0.139 RESID 79 (I): C 175.639 175.639 174.254 1.385 RESID 79 (I): CA 60.244 60.244 60.412 -0.168 RESID 79 (I): CB 41.286 41.286 40.394 0.892 RESID 79 (I): H 9.193 9.193 7.737 1.456 RESID 80 (I): N 129.957 129.957 127.923 2.034 RESID 80 (I): HA 5.042 5.042 5.001 0.041 RESID 80 (I): C 175.727 175.727 175.134 0.593 RESID 80 (I): CA 60.158 60.158 58.069 2.089 RESID 80 (I): CB 39.777 39.777 38.696 1.081 RESID 80 (I): H 9.140 9.140 8.834 0.306 RESID 81 (S): N 122.084 122.084 121.723 0.361 RESID 81 (S): HA 4.878 4.878 4.757 0.121 RESID 81 (S): C 172.933 172.933 172.425 0.508 RESID 81 (S): CA 56.689 56.689 56.672 0.017 RESID 81 (S): CB 65.862 65.862 66.732 -0.870 RESID 81 (S): H 9.079 9.079 8.933 0.146 RESID 82 (E): N 121.983 121.983 121.162 0.821 RESID 82 (E): HA 4.592 4.592 4.793 -0.201 RESID 82 (E): C 176.501 176.501 176.412 0.089 RESID 82 (E): CA 56.841 56.841 55.245 1.596 RESID 82 (E): CB 30.510 30.510 31.260 -0.750 RESID 82 (E): H 8.664 8.664 8.476 0.188 RESID 83 (I): N 121.194 121.194 120.813 0.381 RESID 83 (I): HA 4.577 4.577 4.578 -0.001 RESID 83 (I): C 173.233 173.233 174.100 -0.867 RESID 83 (I): CA 58.798 58.798 58.142 0.655 RESID 83 (I): CB 39.488 39.488 37.656 1.832 RESID 83 (I): H 8.271 8.271 8.136 0.135 RESID 84 (P): HA 4.451 4.451 4.487 -0.036 RESID 84 (P): C 177.697 177.697 176.332 1.365 RESID 84 (P): CA 63.197 63.197 63.379 -0.182 RESID 84 (P): CB 32.065 32.065 32.553 -0.488 RESID 85 (S): N 116.018 116.018 116.012 0.006 RESID 85 (S): HA 4.149 4.149 4.248 -0.099 RESID 85 (S): C 174.387 174.387 175.343 -0.956 RESID 85 (S): CA 60.348 60.348 60.351 -0.003 RESID 85 (S): CB 63.402 63.402 63.322 0.080 RESID 85 (S): H 8.465 8.465 8.404 0.061 RESID 86 (D): N 118.568 118.568 118.252 0.316 RESID 86 (D): HA 4.558 4.558 4.686 -0.128 RESID 86 (D): C 175.732 175.732 175.598 0.134 RESID 86 (D): CA 53.810 53.810 54.221 -0.411 RESID 86 (D): CB 40.218 40.218 41.225 -1.007 RESID 86 (D): H 8.531 8.531 8.297 0.234 RESID 87 (K): N 119.225 119.225 118.514 0.711 RESID 87 (K): HA 4.682 4.682 4.592 0.090 RESID 87 (K): C 175.814 175.814 175.050 0.764 RESID 87 (K): CA 54.861 54.861 55.410 -0.549 RESID 87 (K): CB 33.706 33.706 35.394 -1.688 RESID 87 (K): H 7.653 7.653 7.189 0.464 RESID 88 (T): N 113.175 113.175 113.086 0.089 RESID 88 (T): HA 4.529 4.529 4.550 -0.021 RESID 88 (T): C 175.278 175.278 175.477 -0.199 RESID 88 (T): CA 60.699 60.699 59.838 0.861 RESID 88 (T): CB 70.710 70.710 71.475 -0.765 RESID 88 (T): H 8.608 8.608 8.224 0.384 RESID 89 (L): N 121.978 121.978 122.701 -0.723 RESID 89 (L): HA 3.937 3.937 3.944 -0.007 RESID 89 (L): C 177.698 177.698 177.614 0.084 RESID 89 (L): CA 57.764 57.764 58.408 -0.644 RESID 89 (L): CB 42.495 42.495 41.757 0.738 RESID 89 (L): H 7.998 7.998 8.916 -0.918 RESID 90 (T): N 106.680 106.680 109.976 -3.296 RESID 90 (T): HA 4.221 4.221 4.084 0.137 RESID 90 (T): C 176.248 176.248 175.520 0.728 RESID 90 (T): CA 63.648 63.648 65.260 -1.612 RESID 90 (T): CB 68.620 68.620 68.582 0.038 RESID 90 (T): H 7.798 7.798 7.838 -0.040 RESID 91 (D): N 120.626 120.626 119.340 1.286 RESID 91 (D): HA 4.610 4.610 4.507 0.103 RESID 91 (D): C 177.133 177.133 178.066 -0.933 RESID 91 (D): CA 55.601 55.601 56.229 -0.628 RESID 91 (D): CB 41.673 41.673 40.817 0.856 RESID 91 (D): H 7.805 7.805 7.962 -0.157 RESID 92 (L): N 120.238 120.238 119.177 1.061 RESID 92 (L): HA 4.221 4.221 4.082 0.139 RESID 92 (L): C 176.907 176.907 177.026 -0.119 RESID 92 (L): CA 55.643 55.643 56.690 -1.047 RESID 92 (L): CB 41.324 41.324 42.654 -1.330 RESID 92 (L): H 8.182 8.182 8.128 0.054 RESID 93 (G): N 105.772 105.772 102.700 3.072 RESID 93 (G): C 173.853 173.853 171.993 1.860 RESID 93 (G): CA 44.028 44.028 44.658 -0.630 RESID 93 (G): H 7.713 7.713 7.420 0.293 RESID 94 (T): N 111.354 111.354 109.851 1.503 RESID 94 (T): HA 4.426 4.426 4.808 -0.382 RESID 94 (T): C 174.396 174.396 176.014 -1.618 RESID 94 (T): CA 61.220 61.220 60.475 0.745 RESID 94 (T): CB 71.400 71.400 71.964 -0.564 RESID 94 (T): H 8.842 8.842 8.195 0.647 RESID 95 (A): N 122.586 122.586 123.772 -1.186 RESID 95 (A): HA 3.326 3.326 3.863 -0.537 RESID 95 (A): C 179.120 179.120 179.682 -0.562 RESID 95 (A): CA 55.624 55.624 55.628 -0.004 RESID 95 (A): CB 16.979 16.979 17.865 -0.886 RESID 95 (A): H 8.861 8.861 8.870 -0.009 RESID 96 (T): N 110.298 110.298 115.013 -4.715 RESID 96 (T): HA 3.479 3.479 3.942 -0.463 RESID 96 (T): C 175.297 175.297 176.639 -1.342 RESID 96 (T): CA 66.314 66.314 66.897 -0.582 RESID 96 (T): CB 68.335 68.335 68.675 -0.340 RESID 96 (T): H 7.757 7.757 7.672 0.085 RESID 97 (D): N 122.829 122.829 122.254 0.575 RESID 97 (D): HA 4.412 4.412 4.601 -0.189 RESID 97 (D): C 179.693 179.693 178.712 0.981 RESID 97 (D): CA 57.994 57.994 57.230 0.764 RESID 97 (D): CB 40.531 40.531 40.828 -0.297 RESID 97 (D): H 7.448 7.448 8.123 -0.675 RESID 98 (V): N 121.175 121.175 119.007 2.168 RESID 98 (V): HA 3.482 3.482 3.798 -0.316 RESID 98 (V): C 178.667 178.667 178.479 0.188 RESID 98 (V): CA 66.557 66.557 66.576 -0.020 RESID 98 (V): CB 31.508 31.508 31.333 0.175 RESID 98 (V): H 8.390 8.390 8.829 -0.439 RESID 99 (G): N 108.920 108.920 108.183 0.737 RESID 99 (G): C 175.133 175.133 176.300 -1.167 RESID 99 (G): CA 49.050 49.050 47.298 1.752 RESID 99 (G): H 8.630 8.630 7.776 0.854 RESID 100 (Y): N 121.598 121.598 122.079 -0.481 RESID 100 (Y): HA 4.328 4.328 4.270 0.058 RESID 100 (Y): C 179.383 179.383 178.483 0.900 RESID 100 (Y): CA 61.739 61.739 61.466 0.273 RESID 100 (Y): CB 37.099 37.099 38.050 -0.951 RESID 100 (Y): H 8.880 8.880 8.062 0.818 RESID 101 (R): N 121.436 121.436 118.846 2.590 RESID 101 (R): HA 4.087 4.087 3.981 0.106 RESID 101 (R): C 178.906 178.906 178.697 0.209 RESID 101 (R): CA 59.547 59.547 59.221 0.326 RESID 101 (R): CB 29.623 29.623 29.561 0.062 RESID 101 (R): H 8.102 8.102 8.259 -0.157 RESID 102 (F): N 121.581 121.581 121.270 0.311 RESID 102 (F): HA 4.387 4.387 4.221 0.166 RESID 102 (F): C 177.731 177.731 176.953 0.778 RESID 102 (F): CA 60.006 60.006 61.664 -1.658 RESID 102 (F): CB 38.241 38.241 38.834 -0.593 RESID 102 (F): H 8.511 8.511 7.801 0.710 RESID 103 (M): N 117.909 117.909 118.756 -0.847 RESID 103 (M): HA 3.850 3.850 3.831 0.019 RESID 103 (M): C 178.063 178.063 178.089 -0.026 RESID 103 (M): CA 57.352 57.352 57.799 -0.447 RESID 103 (M): CB 33.654 33.654 31.436 2.218 RESID 103 (M): H 8.350 8.350 7.672 0.678 RESID 104 (K): N 118.874 118.874 119.446 -0.572 RESID 104 (K): HA 4.004 4.004 3.890 0.114 RESID 104 (K): C 177.910 177.910 178.829 -0.919 RESID 104 (K): CA 59.448 59.448 59.946 -0.498 RESID 104 (K): CB 31.685 31.685 32.316 -0.631 RESID 104 (K): H 7.578 7.578 7.769 -0.191 RESID 105 (T): N 114.567 114.567 115.936 -1.369 RESID 105 (T): HA 3.949 3.949 3.930 0.019 RESID 105 (T): C 176.912 176.912 176.561 0.351 RESID 105 (T): CA 66.108 66.108 67.129 -1.021 RESID 105 (T): CB 68.909 68.909 68.400 0.509 RESID 105 (T): H 7.667 7.667 7.720 -0.053 RESID 106 (V): N 122.160 122.160 120.314 1.846 RESID 106 (V): HA 3.491 3.491 3.310 0.181 RESID 106 (V): C 178.950 178.950 177.728 1.222 RESID 106 (V): CA 65.824 65.824 66.060 -0.236 RESID 106 (V): CB 31.509 31.509 31.343 0.166 RESID 106 (V): H 7.600 7.600 7.893 -0.293 RESID 107 (N): N 120.741 120.741 119.065 1.676 RESID 107 (N): HA 4.490 4.490 4.283 0.207 RESID 107 (N): C 178.483 178.483 176.745 1.738 RESID 107 (N): CA 55.942 55.942 56.021 -0.079 RESID 107 (N): CB 37.890 37.890 38.198 -0.308 RESID 107 (N): H 8.501 8.501 8.411 0.090 RESID 108 (D): N 121.211 121.211 120.410 0.801 RESID 108 (D): HA 4.480 4.480 4.323 0.157 RESID 108 (D): C 177.598 177.598 177.088 0.510 RESID 108 (D): CA 56.367 56.367 56.884 -0.517 RESID 108 (D): CB 40.242 40.242 40.550 -0.308 RESID 108 (D): H 8.824 8.824 8.353 0.471 RESID 109 (A): N 121.181 121.181 120.759 0.422 RESID 109 (A): HA 4.392 4.392 4.261 0.131 RESID 109 (A): C 177.936 177.936 178.740 -0.804 RESID 109 (A): CA 52.692 52.692 53.829 -1.137 RESID 109 (A): CB 18.889 18.889 19.713 -0.824 RESID 109 (A): H 7.507 7.507 7.410 0.097 RESID 110 (S): N 113.785 113.785 112.787 0.998 RESID 110 (S): HA 4.537 4.537 4.746 -0.209 RESID 110 (S): C 174.252 174.252 175.737 -1.485 RESID 110 (S): CA 58.565 58.565 57.933 0.632 RESID 110 (S): CB 64.795 64.795 64.379 0.415 RESID 110 (S): H 7.611 7.611 7.640 -0.029 RESID 111 (Q): N 119.994 119.994 121.471 -1.477 RESID 111 (Q): HA 4.423 4.423 4.164 0.259 RESID 111 (Q): C 176.441 176.441 177.470 -1.029 RESID 111 (Q): CA 55.792 55.792 58.128 -2.336 RESID 111 (Q): CB 28.843 28.843 28.159 0.684 RESID 111 (Q): H 8.414 8.414 8.441 -0.027 RESID 112 (G): N 107.948 107.948 108.984 -1.036 RESID 112 (G): C 174.406 174.406 174.893 -0.487 RESID 112 (G): CA 45.942 45.942 46.612 -0.670 RESID 112 (G): H 8.467 8.467 8.463 0.004 RESID 113 (D): N 119.500 119.500 119.136 0.364 RESID 113 (D): HA 4.556 4.556 4.630 -0.074 RESID 113 (D): C 175.438 175.438 175.823 -0.385 RESID 113 (D): CA 54.680 54.680 54.413 0.267 RESID 113 (D): CB 40.194 40.194 41.681 -1.487 RESID 113 (D): H 8.423 8.423 7.869 0.554 RESID 114 (R): N 118.992 118.992 121.806 -2.814 RESID 114 (R): HA 5.061 5.061 4.307 0.754 RESID 114 (R): C 175.699 175.699 174.346 1.353 RESID 114 (R): CA 55.043 55.043 56.408 -1.365 RESID 114 (R): CB 32.640 32.640 31.084 1.556 RESID 114 (R): H 7.507 7.507 7.756 -0.249 RESID 115 (Q): N 121.149 121.149 123.814 -2.665 RESID 115 (Q): HA 4.669 4.669 4.625 0.044 RESID 115 (Q): C 173.696 173.696 173.920 -0.224 RESID 115 (Q): CA 54.557 54.557 54.555 0.002 RESID 115 (Q): CB 32.073 32.073 33.707 -1.634 RESID 115 (Q): H 8.814 8.814 8.244 0.570 RESID 116 (A): N 129.789 129.789 126.637 3.152 RESID 116 (A): HA 5.316 5.316 5.305 0.011 RESID 116 (A): C 176.503 176.503 176.309 0.194 RESID 116 (A): CA 50.814 50.814 50.136 0.677 RESID 116 (A): CB 21.042 21.042 21.249 -0.207 RESID 116 (A): H 9.836 9.836 8.411 1.425 RESID 117 (E): N 122.780 122.780 123.274 -0.494 RESID 117 (E): HA 4.603 4.603 4.742 -0.139 RESID 117 (E): C 174.361 174.361 174.994 -0.633 RESID 117 (E): CA 54.320 54.320 54.699 -0.379 RESID 117 (E): CB 33.312 33.312 33.031 0.281 RESID 117 (E): H 9.252 9.252 8.441 0.811 RESID 118 (L): N 127.043 127.043 128.872 -1.829 RESID 118 (L): HA 4.307 4.307 4.392 -0.085 RESID 118 (L): C 176.338 176.338 176.519 -0.181 RESID 118 (L): CA 55.522 55.522 55.074 0.448 RESID 118 (L): CB 42.641 42.641 42.014 0.627 RESID 118 (L): H 8.765 8.765 8.833 -0.068 RESID 119 (I): N 128.101 128.101 127.712 0.389 RESID 119 (I): HA 4.096 4.096 3.779 0.317 RESID 119 (I): C 175.634 175.634 176.418 -0.784 RESID 119 (I): CA 62.403 62.403 63.208 -0.805 RESID 119 (I): CB 39.058 39.058 38.384 0.674 RESID 119 (I): H 9.244 9.244 8.586 0.658 RESID 120 (N): N 114.715 114.715 114.262 0.453 RESID 120 (N): HA 4.955 4.955 4.725 0.230 RESID 120 (N): C 172.326 172.326 172.623 -0.297 RESID 120 (N): CA 53.373 53.373 53.312 0.061 RESID 120 (N): CB 42.887 42.887 41.642 1.245 RESID 120 (N): H 7.989 7.989 7.860 0.129 RESID 121 (A): N 125.011 125.011 122.724 2.287 RESID 121 (A): HA 5.457 5.457 5.150 0.307 RESID 121 (A): C 175.068 175.068 175.678 -0.610 RESID 121 (A): CA 51.359 51.359 51.495 -0.136 RESID 121 (A): CB 22.409 22.409 21.836 0.573 RESID 121 (A): H 8.182 8.182 8.400 -0.218 RESID 122 (E): N 121.148 121.148 120.587 0.561 RESID 122 (E): HA 4.695 4.695 4.580 0.115 RESID 122 (E): C 173.666 173.666 174.179 -0.513 RESID 122 (E): CA 55.093 55.093 54.401 0.692 RESID 122 (E): CB 34.510 34.510 34.822 -0.312 RESID 122 (E): H 8.817 8.817 8.511 0.306 RESID 123 (A): N 124.441 124.441 122.337 2.104 RESID 123 (A): HA 5.527 5.527 5.310 0.217 RESID 123 (A): C 176.479 176.479 176.602 -0.123 RESID 123 (A): CA 51.131 51.131 50.845 0.286 RESID 123 (A): CB 22.851 22.851 21.915 0.936 RESID 123 (A): H 8.860 8.860 8.339 0.521 RESID 124 (R): N 120.892 120.892 119.762 1.130 RESID 124 (R): HA 4.823 4.823 4.733 0.090 RESID 124 (R): C 172.820 172.820 174.560 -1.740 RESID 124 (R): CA 54.772 54.772 54.779 -0.007 RESID 124 (R): CB 33.270 33.270 34.313 -1.043 RESID 124 (R): H 9.209 9.209 8.791 0.418 RESID 125 (D): N 122.706 122.706 124.179 -1.473 RESID 125 (D): HA 5.239 5.239 5.267 -0.028 RESID 125 (D): C 176.097 176.097 175.688 0.409 RESID 125 (D): CA 52.944 52.944 53.220 -0.276 RESID 125 (D): CB 43.138 43.138 41.729 1.409 RESID 125 (D): H 8.633 8.633 8.680 -0.047 RESID 126 (E): N 126.120 126.120 125.994 0.126 RESID 126 (E): HA 4.705 4.705 4.691 0.014 RESID 126 (E): C 175.768 175.768 176.228 -0.460 RESID 126 (E): CA 55.017 55.017 55.273 -0.256 RESID 126 (E): CB 30.424 30.424 33.827 -3.403 RESID 126 (E): H 9.152 9.152 9.239 -0.087 RESID 127 (D): N 126.277 126.277 122.919 3.358 RESID 127 (D): HA 4.354 4.354 4.390 -0.036 RESID 127 (D): C 175.414 175.414 176.640 -1.226 RESID 127 (D): CA 55.390 55.390 55.025 0.365 RESID 127 (D): CB 40.242 40.242 39.390 0.852 RESID 127 (D): H 9.067 9.067 9.070 -0.003 RESID 128 (G): N 106.859 106.859 102.829 4.030 RESID 128 (G): C 173.761 173.761 173.952 -0.191 RESID 128 (G): CA 45.242 45.242 45.400 -0.158 RESID 128 (G): H 9.008 9.008 8.353 0.655 RESID 129 (Q): N 123.033 123.033 120.441 2.592 RESID 129 (Q): HA 4.383 4.383 4.492 -0.109 RESID 129 (Q): C 173.901 173.901 174.333 -0.432 RESID 129 (Q): CA 53.936 53.936 54.033 -0.097 RESID 129 (Q): CB 29.183 29.183 30.347 -1.164 RESID 129 (Q): H 7.825 7.825 8.192 -0.367 RESID 130 (V): N 128.263 128.263 126.659 1.604 RESID 130 (V): HA 4.872 4.872 4.679 0.193 RESID 130 (V): C 175.591 175.591 174.507 1.084 RESID 130 (V): CA 62.103 62.103 61.237 0.866 RESID 130 (V): CB 32.373 32.373 33.449 -1.076 RESID 130 (V): H 8.330 8.330 8.412 -0.082 RESID 131 (Y): N 126.702 126.702 124.601 2.101 RESID 131 (Y): HA 5.050 5.050 4.873 0.177 RESID 131 (Y): C 175.477 175.477 174.839 0.638 RESID 131 (Y): CA 56.423 56.423 56.190 0.233 RESID 131 (Y): CB 41.489 41.489 40.823 0.666 RESID 131 (Y): H 9.136 9.136 8.985 0.151 RESID 132 (Y): N 121.626 121.626 123.572 -1.946 RESID 132 (Y): HA 5.830 5.830 5.142 0.688 RESID 132 (Y): C 175.368 175.368 175.649 -0.281 RESID 132 (Y): CA 54.068 54.068 56.061 -1.993 RESID 132 (Y): CB 39.317 39.317 40.296 -0.979 RESID 132 (Y): H 9.577 9.577 9.587 -0.010 RESID 133 (T): N 120.018 120.018 121.786 -1.768 RESID 133 (T): HA 5.486 5.486 4.612 0.874 RESID 133 (T): C 174.327 174.327 172.874 1.453 RESID 133 (T): CA 61.648 61.648 62.123 -0.476 RESID 133 (T): CB 69.622 69.622 70.000 -0.378 RESID 133 (T): H 9.351 9.351 9.305 0.046 RESID 134 (L): N 127.249 127.249 128.193 -0.944 RESID 134 (L): HA 5.295 5.295 4.737 0.558 RESID 134 (L): C 174.347 174.347 174.558 -0.211 RESID 134 (L): CA 52.628 52.628 54.194 -1.566 RESID 134 (L): CB 44.535 44.535 44.754 -0.219 RESID 134 (L): H 10.010 10.010 9.439 0.571 RESID 135 (E): N 124.969 124.969 125.288 -0.319 RESID 135 (E): HA 5.578 5.578 4.740 0.838 RESID 135 (E): C 175.635 175.635 174.567 1.068 RESID 135 (E): CA 54.139 54.139 54.861 -0.722 RESID 135 (E): CB 32.163 32.163 32.697 -0.534 RESID 135 (E): H 9.109 9.109 8.849 0.260 RESID 136 (Y): N 125.868 125.868 122.702 3.166 RESID 136 (Y): HA 5.275 5.275 5.517 -0.242 RESID 136 (Y): C 170.317 170.317 172.643 -2.326 RESID 136 (Y): CA 56.011 56.011 55.900 0.111 RESID 136 (Y): CB 42.516 42.516 42.069 0.447 RESID 136 (Y): H 8.973 8.973 8.449 0.524 RESID 137 (R): N 115.256 115.256 117.236 -1.980 RESID 137 (R): HA 5.077 5.077 4.659 0.418 RESID 137 (R): C 173.643 173.643 174.305 -0.662 RESID 137 (R): CA 53.123 53.123 54.432 -1.309 RESID 137 (R): CB 33.185 33.185 34.275 -1.090 RESID 137 (R): H 8.920 8.920 8.651 0.269 RESID 138 (V): N 119.767 119.767 121.475 -1.708 RESID 138 (V): HA 4.786 4.786 4.667 0.119 RESID 138 (V): C 174.355 174.355 174.831 -0.476 RESID 138 (V): CA 61.783 61.783 61.367 0.416 RESID 138 (V): CB 34.162 34.162 33.325 0.837 RESID 138 (V): H 8.430 8.430 8.685 -0.255 RESID 139 (L): N 129.915 129.915 126.106 3.809 RESID 139 (L): HA 5.085 5.085 5.113 -0.028 RESID 139 (L): C 176.376 176.376 174.548 1.828 RESID 139 (L): CA 54.659 54.659 54.273 0.386 RESID 139 (L): CB 44.122 44.122 45.158 -1.036 RESID 139 (L): H 9.333 9.333 8.663 0.670 RESID 140 (V): N 120.956 120.956 122.027 -1.071 RESID 140 (V): HA 4.375 4.375 4.608 -0.233 RESID 140 (V): C 177.264 177.264 177.306 -0.042 RESID 140 (V): CA 61.468 61.468 60.331 1.137 RESID 140 (V): CB 32.874 32.874 33.120 -0.246 RESID 140 (V): H 8.655 8.655 7.939 0.716 RESID 141 (G): N 119.059 119.059 118.290 0.769 RESID 141 (G): C 174.482 174.482 174.352 0.130 RESID 141 (G): CA 47.168 47.168 46.544 0.624 RESID 141 (G): H 8.940 8.940 8.434 0.506 RESID 142 (D): N 124.652 124.652 124.388 0.264 RESID 142 (D): HA 4.634 4.634 4.745 -0.111 RESID 142 (D): C 175.588 175.588 175.246 0.342 RESID 142 (D): CA 54.390 54.390 53.601 0.789 RESID 142 (D): CB 41.264 41.264 40.882 0.382 RESID 142 (D): H 8.722 8.722 8.478 0.244 RESID 143 (N): N 118.203 118.203 118.422 -0.219 RESID 143 (N): HA 4.927 4.927 4.924 0.003 RESID 143 (N): C 174.095 174.095 173.284 0.811 RESID 143 (N): CA 52.406 52.406 52.658 -0.252 RESID 143 (N): CB 41.063 41.063 41.605 -0.542 RESID 143 (N): H 8.023 8.023 7.819 0.204 RESID 144 (V): N 123.424 123.424 120.665 2.759 RESID 144 (V): HA 4.080 4.080 4.084 -0.004 RESID 144 (V): C 175.767 175.767 175.576 0.191 RESID 144 (V): CA 63.309 63.309 61.837 1.472 RESID 144 (V): H 8.857 8.857 8.423 0.434 RESID 145 (E): N 130.709 130.709 129.397 1.312 RESID 145 (E): HA 4.405 4.405 4.166 0.239 RESID 145 (E): C 176.522 176.522 176.294 0.228 RESID 145 (E): CA 57.964 57.964 58.699 -0.735 RESID 145 (E): CB 32.355 32.355 30.814 1.541 RESID 145 (E): H 9.487 9.487 9.115 0.372 RESID 146 (R): N 113.222 113.222 112.500 0.722 RESID 146 (R): HA 5.061 5.061 4.464 0.597 RESID 146 (R): C 172.055 172.055 173.797 -1.742 RESID 146 (R): CA 54.381 54.381 55.267 -0.886 RESID 146 (R): CB 32.991 32.991 31.539 1.452 RESID 146 (R): H 7.657 7.657 7.650 0.007 RESID 147 (H): N 125.158 125.158 117.496 7.662 RESID 147 (H): HA 4.632 4.632 4.424 0.208 RESID 147 (H): C 172.407 172.407 173.041 -0.634 RESID 147 (H): CA 54.196 54.196 54.876 -0.680 RESID 147 (H): CB 31.936 31.936 31.566 0.370 RESID 147 (H): H 9.295 9.295 8.213 1.082 RESID 148 (D): N 122.383 122.383 121.152 1.231 RESID 148 (D): HA 6.127 6.127 5.030 1.097 RESID 148 (D): C 174.350 174.350 173.516 0.834 RESID 148 (D): CA 51.947 51.947 52.696 -0.749 RESID 148 (D): CB 42.968 42.968 44.274 -1.306 RESID 148 (D): H 8.879 8.879 8.135 0.744 RESID 149 (L): N 121.444 121.444 123.940 -2.496 RESID 149 (L): HA 5.289 5.289 4.976 0.313 RESID 149 (L): C 174.289 174.289 174.125 0.164 RESID 149 (L): CA 53.858 53.858 53.190 0.668 RESID 149 (L): CB 47.868 47.868 46.043 1.825 RESID 149 (L): H 8.916 8.916 8.195 0.721 RESID 150 (A): N 128.498 128.498 128.477 0.021 RESID 150 (A): HA 6.030 6.030 5.531 0.499 RESID 150 (A): C 176.044 176.044 175.534 0.510 RESID 150 (A): CA 49.401 49.401 49.604 -0.203 RESID 150 (A): CB 21.823 21.823 22.375 -0.552 RESID 150 (A): H 9.920 9.920 9.151 0.769 RESID 151 (S): N 116.937 116.937 117.985 -1.048 RESID 151 (S): HA 5.812 5.812 5.508 0.304 RESID 151 (S): C 173.367 173.367 173.422 -0.055 RESID 151 (S): CA 56.394 56.394 56.544 -0.150 RESID 151 (S): CB 65.448 65.448 64.982 0.466 RESID 151 (S): H 9.360 9.360 8.253 1.107 RESID 152 (V): N 126.011 126.011 129.118 -3.107 RESID 152 (V): HA 5.409 5.409 5.022 0.387 RESID 152 (V): C 175.735 175.735 174.893 0.842 RESID 152 (V): CA 60.163 60.163 60.947 -0.784 RESID 152 (V): CB 35.920 35.920 34.576 1.344 RESID 152 (V): H 9.558 9.558 9.108 0.450 RESID 153 (T): N 118.998 118.998 122.880 -3.882 RESID 153 (T): HA 4.723 4.723 4.985 -0.262 RESID 153 (T): C 171.746 171.746 173.589 -1.843 RESID 153 (T): CA 61.221 61.221 61.004 0.217 RESID 153 (T): CB 69.300 69.300 72.632 -3.332 RESID 153 (T): H 8.960 8.960 9.197 -0.237 RESID 154 (T): N 109.883 109.883 116.582 -6.699 RESID 154 (T): HA 5.636 5.636 5.382 0.254 RESID 154 (T): C 173.904 173.904 173.707 0.197 RESID 154 (T): CA 58.391 58.391 59.688 -1.296 RESID 154 (T): CB 71.387 71.387 70.697 0.690 RESID 154 (T): H 7.940 7.940 8.522 -0.582 RESID 155 (N): N 115.138 115.138 118.828 -3.690 RESID 155 (N): HA 4.906 4.906 4.651 0.255 RESID 155 (N): C 174.994 174.994 175.315 -0.321 RESID 155 (N): CA 54.345 54.345 53.219 1.126 RESID 155 (N): CB 41.807 41.807 40.288 1.518 RESID 155 (N): H 8.938 8.938 8.550 0.388 RESID 156 (R): N 125.040 125.040 123.025 2.015 RESID 156 (R): HA 3.957 3.957 4.018 -0.061 RESID 156 (R): C 175.870 175.870 176.245 -0.375 RESID 156 (R): CA 57.124 57.124 57.101 0.023 RESID 156 (R): CB 27.659 27.659 27.329 0.330 RESID 156 (R): H 9.364 9.364 9.001 0.363 RESID 157 (G): N 104.408 104.408 102.387 2.021 RESID 157 (G): C 173.563 173.563 173.694 -0.131 RESID 157 (G): CA 45.821 45.821 44.918 0.903 RESID 157 (G): H 8.862 8.862 8.429 0.433 RESID 158 (K): N 117.999 117.999 121.245 -3.246 RESID 158 (K): HA 4.960 4.960 4.514 0.446 RESID 158 (K): C 174.527 174.527 175.120 -0.593 RESID 158 (K): CA 53.722 53.722 55.286 -1.564 RESID 158 (K): CB 34.864 34.864 33.800 1.063 RESID 158 (K): H 7.718 7.718 7.904 -0.186 RESID 159 (L): N 124.332 124.332 127.145 -2.813 RESID 159 (L): HA 4.630 4.630 4.456 0.174 RESID 159 (L): C 175.337 175.337 175.020 0.317 RESID 159 (L): CA 54.238 54.238 54.260 -0.021 RESID 159 (L): CB 43.872 43.872 43.489 0.384 RESID 159 (L): H 9.006 9.006 9.135 -0.129 RESID 160 (I): N 128.619 128.619 127.565 1.054 RESID 160 (I): HA 4.729 4.729 4.534 0.195 RESID 160 (I): C 173.414 173.414 174.677 -1.263 RESID 160 (I): CA 61.233 61.233 60.472 0.761 RESID 160 (I): CB 40.184 40.184 41.195 -1.011 RESID 160 (I): H 9.129 9.129 9.033 0.096 RESID 161 (T): N 122.266 122.266 122.585 -0.319 RESID 161 (T): HA 4.797 4.797 5.329 -0.532 RESID 161 (T): C 171.903 171.903 173.193 -1.290 RESID 161 (T): CA 61.666 61.666 60.920 0.746 RESID 161 (T): CB 70.025 70.025 71.583 -1.558 RESID 161 (T): H 8.818 8.818 8.266 0.552 RESID 162 (F): N 130.742 130.742 125.952 4.790 RESID 162 (F): HA 4.790 4.790 4.691 0.099 RESID 162 (F): C 173.404 173.404 173.535 -0.131 RESID 162 (F): CA 55.220 55.220 56.206 -0.986 RESID 162 (F): CB 39.740 39.740 40.747 -1.007 RESID 162 (F): H 9.219 9.219 8.992 0.227 RESID 163 (D): N 127.154 127.154 127.409 -0.255 RESID 163 (D): HA 4.956 4.956 5.031 -0.075 RESID 163 (D): C 174.933 174.933 174.622 0.311 RESID 163 (D): CA 53.410 53.410 53.102 0.308 RESID 163 (D): CB 43.324 43.324 41.988 1.336 RESID 163 (D): H 8.862 8.862 8.374 0.488 RESID 164 (L): N 131.658 131.658 127.961 3.697 RESID 164 (L): HA 4.595 4.595 4.830 -0.235 RESID 164 (L): C 174.511 174.511 175.327 -0.816 RESID 164 (L): CA 53.971 53.971 54.090 -0.119 RESID 164 (L): CB 43.097 43.097 44.932 -1.835 RESID 164 (L): H 8.938 8.938 8.512 0.426 RESID 165 (S): N 114.966 114.966 117.867 -2.901 RESID 165 (S): HA 5.186 5.186 5.329 -0.143 RESID 165 (S): C 173.417 173.417 173.745 -0.328 RESID 165 (S): CA 56.600 56.600 56.783 -0.183 RESID 165 (S): CB 67.205 67.205 65.994 1.211 RESID 165 (S): H 8.995 8.995 8.608 0.387 RESID 166 (T): N 118.620 118.620 118.506 0.114 RESID 166 (T): HA 5.144 5.144 4.651 0.493 RESID 166 (T): C 173.151 173.151 172.900 0.251 RESID 166 (T): CA 60.362 60.362 62.186 -1.824 RESID 166 (T): CB 69.214 69.214 73.278 -4.064 RESID 166 (T): H 8.614 8.614 7.997 0.617 RESID 167 (A): N 124.595 124.595 125.212 -0.617 RESID 167 (A): HA 4.605 4.605 4.214 0.391 RESID 167 (A): C 179.460 179.460 178.410 1.050 RESID 167 (A): CA 51.556 51.556 52.467 -0.911 RESID 167 (A): CB 20.258 20.258 19.471 0.787 RESID 167 (A): H 8.107 8.107 8.364 -0.257 RESID 168 (E): N 123.906 123.906 122.568 1.338 RESID 168 (E): HA 4.498 4.498 3.763 0.735 RESID 168 (E): C 178.587 178.587 177.657 0.930 RESID 168 (E): CA 58.946 58.946 58.927 0.019 RESID 168 (E): CB 28.707 28.707 28.902 -0.195 RESID 168 (E): H 8.471 8.471 8.870 -0.399 RESID 169 (D): N 114.005 114.005 119.268 -5.263 RESID 169 (D): HA 4.483 4.483 4.418 0.065 RESID 169 (D): C 177.260 177.260 177.379 -0.119 RESID 169 (D): CA 55.918 55.918 56.239 -0.320 RESID 169 (D): CB 40.085 40.085 40.608 -0.523 RESID 169 (D): H 8.575 8.575 8.723 -0.148 RESID 170 (R): N 118.283 118.283 117.005 1.278 RESID 170 (R): HA 4.331 4.331 4.609 -0.278 RESID 170 (R): C 177.094 177.094 177.519 -0.425 RESID 170 (R): CA 55.836 55.836 55.902 -0.066 RESID 170 (R): CB 31.984 31.984 31.230 0.754 RESID 170 (R): H 7.663 7.663 7.547 0.116 RESID 171 (W): N 122.336 122.336 123.442 -1.106 RESID 171 (W): HA 3.910 3.910 4.507 -0.597 RESID 171 (W): C 175.820 175.820 176.324 -0.504 RESID 171 (W): CA 60.876 60.876 61.680 -0.804 RESID 171 (W): CB 29.408 29.408 29.357 0.051 RESID 171 (W): H 7.689 7.689 8.009 -0.320 RESID 172 (D): N 114.179 114.179 116.543 -2.364 RESID 172 (D): HA 4.017 4.017 4.533 -0.516 RESID 172 (D): C 178.442 178.442 179.454 -1.012 RESID 172 (D): CA 57.503 57.503 57.281 0.222 RESID 172 (D): CB 40.164 40.164 41.053 -0.888 RESID 172 (D): H 8.690 8.690 8.295 0.395 RESID 173 (T): N 114.661 114.661 116.026 -1.365 RESID 173 (T): HA 3.990 3.990 4.097 -0.107 RESID 173 (T): C 175.985 175.985 175.864 0.121 RESID 173 (T): CA 65.585 65.585 65.852 -0.267 RESID 173 (T): CB 69.076 69.076 69.269 -0.193 RESID 173 (T): H 7.635 7.635 7.804 -0.169 RESID 174 (V): N 113.687 113.687 112.044 1.643 RESID 174 (V): HA 4.277 4.277 4.338 -0.061 RESID 174 (V): C 176.185 176.185 175.175 1.010 RESID 174 (V): CA 61.444 61.444 60.328 1.116 RESID 174 (V): CB 33.153 33.153 30.771 2.382 RESID 174 (V): H 7.447 7.447 7.765 -0.318 RESID 175 (K): N 123.084 123.084 120.523 2.561 RESID 175 (K): HA 2.844 2.844 3.540 -0.696 RESID 175 (K): C 177.321 177.321 177.856 -0.535 RESID 175 (K): CA 60.219 60.219 59.497 0.722 RESID 175 (K): CB 30.195 30.195 31.777 -1.582 RESID 175 (K): H 7.548 7.548 7.155 0.393 RESID 176 (S): N 114.046 114.046 114.527 -0.481 RESID 176 (S): HA 3.820 3.820 4.199 -0.379 RESID 176 (S): C 176.927 176.927 176.035 0.892 RESID 176 (S): CA 61.600 61.600 60.474 1.127 RESID 176 (S): CB 62.048 62.048 62.646 -0.598 RESID 176 (S): H 8.161 8.161 8.144 0.017 RESID 177 (L): N 126.125 126.125 123.686 2.439 RESID 177 (L): HA 4.173 4.173 3.806 0.367 RESID 177 (L): C 178.403 178.403 177.676 0.727 RESID 177 (L): CA 57.702 57.702 57.847 -0.145 RESID 177 (L): CB 41.076 41.076 41.212 -0.137 RESID 177 (L): H 7.587 7.587 6.829 0.758 RESID 178 (F): N 119.582 119.582 117.581 2.001 RESID 178 (F): HA 4.282 4.282 3.904 0.378 RESID 178 (F): C 177.277 177.277 177.678 -0.401 RESID 178 (F): CA 58.710 58.710 61.723 -3.013 RESID 178 (F): CB 35.540 35.540 37.467 -1.927 RESID 178 (F): H 9.067 9.067 6.779 2.288 RESID 179 (D): N 120.599 120.599 119.415 1.184 RESID 179 (D): HA 4.340 4.340 4.420 -0.080 RESID 179 (D): C 179.216 179.216 178.880 0.336 RESID 179 (D): CA 57.902 57.902 57.182 0.720 RESID 179 (D): CB 40.957 40.957 40.065 0.892 RESID 179 (D): H 8.578 8.578 7.663 0.915 RESID 180 (T): N 118.300 118.300 118.125 0.175 RESID 180 (T): HA 3.849 3.849 4.017 -0.168 RESID 180 (T): C 176.875 176.875 176.552 0.323 RESID 180 (T): CA 66.977 66.977 67.107 -0.130 RESID 180 (T): CB 68.886 68.886 68.692 0.194 RESID 180 (T): H 7.771 7.771 8.389 -0.618 RESID 181 (V): N 123.234 123.234 121.814 1.420 RESID 181 (V): HA 3.594 3.594 3.463 0.131 RESID 181 (V): C 180.016 180.016 177.629 2.387 RESID 181 (V): CA 66.756 66.756 66.951 -0.195 RESID 181 (V): CB 31.712 31.712 31.349 0.363 RESID 181 (V): H 8.831 8.831 8.363 0.468 RESID 182 (A): N 124.654 124.654 121.495 3.159 RESID 182 (A): HA 4.262 4.262 3.431 0.831 RESID 182 (A): C 180.510 180.510 179.155 1.355 RESID 182 (A): CA 56.459 56.459 54.520 1.940 RESID 182 (A): CB 17.563 17.563 18.285 -0.722 RESID 182 (A): H 9.662 9.662 8.075 1.587 RESID 183 (S): N 112.325 112.325 113.422 -1.097 RESID 183 (S): HA 4.173 4.173 4.318 -0.145 RESID 183 (S): C 173.817 173.817 176.092 -2.275 RESID 183 (S): CA 61.155 61.155 60.887 0.268 RESID 183 (S): CB 63.140 63.140 63.556 -0.416 RESID 183 (S): H 7.988 7.988 8.086 -0.098 RESID 184 (S): N 117.332 117.332 116.026 1.306 RESID 184 (S): HA 4.356 4.356 4.381 -0.025 RESID 184 (S): C 174.163 174.163 175.191 -1.028 RESID 184 (S): CA 59.502 59.502 60.588 -1.086 RESID 184 (S): CB 63.416 63.416 63.638 -0.222 RESID 184 (S): H 7.766 7.766 8.240 -0.474 RESID 185 (F): N 124.827 124.827 119.707 5.120 RESID 185 (F): HA 5.163 5.163 4.789 0.374 RESID 185 (F): C 174.545 174.545 175.223 -0.678 RESID 185 (F): CA 57.502 57.502 58.072 -0.570 RESID 185 (F): CB 38.390 38.390 39.886 -1.496 RESID 185 (F): H 7.101 7.101 7.732 -0.631 RESID 186 (H): N 127.050 127.050 120.305 6.745 RESID 186 (H): HA 5.153 5.153 4.590 0.563 RESID 186 (H): C 172.836 172.836 173.284 -0.448 RESID 186 (H): CA 54.156 54.156 54.946 -0.790 RESID 186 (H): CB 32.003 32.003 34.099 -2.095 RESID 186 (H): H 8.645 8.645 8.693 -0.048 RESID 187 (V): N 114.268 114.268 117.622 -3.354 RESID 187 (V): HA 5.160 5.160 5.312 -0.152 RESID 187 (V): C 174.449 174.449 174.325 0.124 RESID 187 (V): CA 58.353 58.353 59.195 -0.842 RESID 187 (V): CB 33.409 33.409 34.845 -1.436 RESID 187 (V): H 7.466 7.466 7.482 -0.016 N HA C CA CB H RESID 21 (L): 1.250 -0.069 1.033 0.645 -0.122 1.012 RESID 22 (G): -0.937 ----- 1.589 0.737 ----- 0.258 RESID 23 (S): 0.567 -0.296 1.748 0.399 -0.002 -0.038 RESID 24 (C): -2.241 -0.065 0.105 -0.499 -0.813 0.160 RESID 25 (G): -1.963 ----- -0.768 0.260 ----- -0.093 RESID 26 (G): 1.298 ----- -0.690 -0.387 ----- -0.326 RESID 27 (V): 1.565 -0.195 1.210 1.997 -1.262 0.791 RESID 28 (G): 1.727 ----- -1.252 1.196 ----- 0.022 RESID 29 (I): -1.070 -0.143 0.653 0.777 2.858 -0.298 RESID 30 (A): 2.063 -0.274 1.290 1.666 -2.060 1.103 RESID 31 (S): -1.837 0.019 0.231 -0.381 -0.371 -0.308 RESID 32 (L): 0.987 0.318 -0.436 0.083 0.996 -0.376 RESID 33 (Q): 0.250 -0.149 -1.018 -0.201 -0.526 0.383 RESID 34 (R): 0.264 0.018 1.132 0.822 -0.179 -0.100 RESID 35 (Y): 3.927 -0.190 0.288 -0.301 -0.339 0.812 RESID 36 (S): -1.619 -0.221 -0.334 -0.668 -1.644 -0.490 RESID 37 (D): 2.549 -0.325 -0.634 -0.099 -1.431 0.107 RESID 38 (T): 0.802 0.274 -0.158 -1.587 -0.204 -0.139 RESID 39 (K): 4.005 0.162 -0.587 -0.527 -0.668 0.370 RESID 40 (D): 2.569 0.259 -0.553 0.728 1.063 0.046 RESID 41 (G): 1.522 ----- -0.680 1.605 ----- -0.851 RESID 42 (Y): -4.295 -0.520 -0.129 1.622 0.102 -0.326 RESID 43 (E): -2.315 0.261 -1.242 -0.896 -0.041 0.105 RESID 44 (F): -4.954 -0.345 -0.514 -0.307 -1.229 0.022 RESID 45 (L): -2.504 0.516 -1.550 -1.312 2.352 0.394 RESID 46 (Y): -6.304 0.037 -0.759 -0.088 -0.919 0.164 RESID 47 (P): ----- -0.186 -0.311 1.482 -1.517 ----- RESID 48 (N): 1.405 -0.080 -0.137 0.611 0.191 0.220 RESID 49 (G): 3.996 ----- 1.006 0.132 ----- -0.052 RESID 50 (W): 1.226 -0.005 -0.999 0.999 -0.171 0.366 RESID 51 (I): -2.403 0.075 0.752 -0.491 0.530 0.584 RESID 52 (G): 1.093 ----- 0.166 1.607 ----- 0.428 RESID 53 (V): -1.572 -0.049 -0.271 -0.364 -0.841 -0.574 RESID 54 (D): -0.416 -0.022 0.674 -0.390 0.059 -0.085 RESID 55 (V): 1.786 -0.251 1.186 0.774 -0.615 -0.056 RESID 56 (K): 1.135 -0.090 -0.109 0.354 -0.814 0.277 RESID 57 (G): -0.612 ----- 0.106 0.512 ----- -0.277 RESID 58 (A): 0.467 -0.061 0.042 0.904 0.017 0.291 RESID 59 (S): -0.048 0.293 -1.383 -1.047 0.029 -0.053 RESID 60 (P): ----- -0.010 0.003 0.485 -0.223 ----- RESID 61 (G): 0.802 ----- 0.057 0.636 ----- 0.117 RESID 62 (V): -1.342 0.501 0.261 -1.051 0.690 0.125 RESID 63 (D): 1.927 0.163 0.778 1.085 0.024 0.915 RESID 64 (V): 4.584 -0.331 -0.240 1.280 0.790 -0.087 RESID 65 (V): 6.276 0.540 2.028 0.752 0.581 0.502 RESID 66 (F): -4.454 0.056 -0.291 0.349 2.139 -0.507 RESID 67 (R): -4.849 -0.011 -0.399 -0.779 0.652 0.531 RESID 68 (D): -2.093 -0.785 -0.056 1.932 1.281 -1.329 RESID 69 (L): -1.028 0.025 -1.270 -0.173 0.976 0.442 RESID 70 (I): 1.088 0.209 1.055 -2.047 0.215 0.620 RESID 71 (E): 5.213 -0.137 0.652 -0.386 -1.946 0.703 RESID 72 (R): -2.171 -0.272 -0.612 -0.197 -0.766 -0.558 RESID 73 (D): -0.313 -0.053 -2.163 -0.842 -0.079 -0.098 RESID 74 (E): 6.957 0.830 -1.416 -0.267 1.966 -0.463 RESID 75 (N): 0.907 -0.082 -1.511 0.170 0.316 0.471 RESID 76 (L): -4.537 0.101 0.038 -1.208 -0.572 0.771 RESID 77 (S): -5.533 0.615 0.054 -0.235 1.712 -0.422 RESID 78 (V): -5.650 0.661 0.221 0.044 0.017 -0.222 RESID 79 (I): 0.792 0.139 1.385 -0.168 0.892 1.456 RESID 80 (I): 2.034 0.041 0.593 2.089 1.081 0.306 RESID 81 (S): 0.361 0.121 0.508 0.017 -0.870 0.146 RESID 82 (E): 0.821 -0.201 0.089 1.596 -0.750 0.188 RESID 83 (I): 0.381 -0.001 -0.867 0.655 1.832 0.135 RESID 84 (P): ----- -0.036 1.365 -0.182 -0.488 ----- RESID 85 (S): 0.006 -0.099 -0.956 -0.003 0.080 0.061 RESID 86 (D): 0.316 -0.128 0.134 -0.411 -1.007 0.234 RESID 87 (K): 0.711 0.090 0.764 -0.549 -1.688 0.464 RESID 88 (T): 0.089 -0.021 -0.199 0.861 -0.765 0.384 RESID 89 (L): -0.723 -0.007 0.084 -0.644 0.738 -0.918 RESID 90 (T): -3.296 0.137 0.728 -1.612 0.038 -0.040 RESID 91 (D): 1.286 0.103 -0.933 -0.628 0.856 -0.157 RESID 92 (L): 1.061 0.139 -0.119 -1.047 -1.330 0.054 RESID 93 (G): 3.072 ----- 1.860 -0.630 ----- 0.293 RESID 94 (T): 1.503 -0.382 -1.618 0.745 -0.564 0.647 RESID 95 (A): -1.186 -0.537 -0.562 -0.004 -0.886 -0.009 RESID 96 (T): -4.715 -0.463 -1.342 -0.582 -0.340 0.085 RESID 97 (D): 0.575 -0.189 0.981 0.764 -0.297 -0.675 RESID 98 (V): 2.168 -0.316 0.188 -0.020 0.175 -0.439 RESID 99 (G): 0.737 ----- -1.167 1.752 ----- 0.854 RESID 100 (Y): -0.481 0.058 0.900 0.273 -0.951 0.818 RESID 101 (R): 2.590 0.106 0.209 0.326 0.062 -0.157 RESID 102 (F): 0.311 0.166 0.778 -1.658 -0.593 0.710 RESID 103 (M): -0.847 0.019 -0.026 -0.447 2.218 0.678 RESID 104 (K): -0.572 0.114 -0.919 -0.498 -0.631 -0.191 RESID 105 (T): -1.369 0.019 0.351 -1.021 0.509 -0.053 RESID 106 (V): 1.846 0.181 1.222 -0.236 0.166 -0.293 RESID 107 (N): 1.676 0.207 1.738 -0.079 -0.308 0.090 RESID 108 (D): 0.801 0.157 0.510 -0.517 -0.308 0.471 RESID 109 (A): 0.422 0.131 -0.804 -1.137 -0.824 0.097 RESID 110 (S): 0.998 -0.209 -1.485 0.632 0.415 -0.029 RESID 111 (Q): -1.477 0.259 -1.029 -2.336 0.684 -0.027 RESID 112 (G): -1.036 ----- -0.487 -0.670 ----- 0.004 RESID 113 (D): 0.364 -0.074 -0.385 0.267 -1.487 0.554 RESID 114 (R): -2.814 0.754 1.353 -1.365 1.556 -0.249 RESID 115 (Q): -2.665 0.044 -0.224 0.002 -1.634 0.570 RESID 116 (A): 3.152 0.011 0.194 0.677 -0.207 1.425 RESID 117 (E): -0.494 -0.139 -0.633 -0.379 0.281 0.811 RESID 118 (L): -1.829 -0.085 -0.181 0.448 0.627 -0.068 RESID 119 (I): 0.389 0.317 -0.784 -0.805 0.674 0.658 RESID 120 (N): 0.453 0.230 -0.297 0.061 1.245 0.129 RESID 121 (A): 2.287 0.307 -0.610 -0.136 0.573 -0.218 RESID 122 (E): 0.561 0.115 -0.513 0.692 -0.312 0.306 RESID 123 (A): 2.104 0.217 -0.123 0.286 0.936 0.521 RESID 124 (R): 1.130 0.090 -1.740 -0.007 -1.043 0.418 RESID 125 (D): -1.473 -0.028 0.409 -0.276 1.409 -0.047 RESID 126 (E): 0.126 0.014 -0.460 -0.256 -3.403 -0.087 RESID 127 (D): 3.358 -0.036 -1.226 0.365 0.852 -0.003 RESID 128 (G): 4.030 ----- -0.191 -0.158 ----- 0.655 RESID 129 (Q): 2.592 -0.109 -0.432 -0.097 -1.164 -0.367 RESID 130 (V): 1.604 0.193 1.084 0.866 -1.076 -0.082 RESID 131 (Y): 2.101 0.177 0.638 0.233 0.666 0.151 RESID 132 (Y): -1.946 0.688 -0.281 -1.993 -0.979 -0.010 RESID 133 (T): -1.768 0.874 1.453 -0.476 -0.378 0.046 RESID 134 (L): -0.944 0.558 -0.211 -1.566 -0.219 0.571 RESID 135 (E): -0.319 0.838 1.068 -0.722 -0.534 0.260 RESID 136 (Y): 3.166 -0.242 -2.326 0.111 0.447 0.524 RESID 137 (R): -1.980 0.418 -0.662 -1.309 -1.090 0.269 RESID 138 (V): -1.708 0.119 -0.476 0.416 0.837 -0.255 RESID 139 (L): 3.809 -0.028 1.828 0.386 -1.036 0.670 RESID 140 (V): -1.071 -0.233 -0.042 1.137 -0.246 0.716 RESID 141 (G): 0.769 ----- 0.130 0.624 ----- 0.506 RESID 142 (D): 0.264 -0.111 0.342 0.789 0.382 0.244 RESID 143 (N): -0.219 0.003 0.811 -0.252 -0.542 0.204 RESID 144 (V): 2.759 -0.004 0.191 1.472 ----- 0.434 RESID 145 (E): 1.312 0.239 0.228 -0.735 1.541 0.372 RESID 146 (R): 0.722 0.597 -1.742 -0.886 1.452 0.007 RESID 147 (H): 7.662 0.208 -0.634 -0.680 0.370 1.082 RESID 148 (D): 1.231 1.097 0.834 -0.749 -1.306 0.744 RESID 149 (L): -2.496 0.313 0.164 0.668 1.825 0.721 RESID 150 (A): 0.021 0.499 0.510 -0.203 -0.552 0.769 RESID 151 (S): -1.048 0.304 -0.055 -0.150 0.466 1.107 RESID 152 (V): -3.107 0.387 0.842 -0.784 1.344 0.450 RESID 153 (T): -3.882 -0.262 -1.843 0.217 -3.332 -0.237 RESID 154 (T): -6.699 0.254 0.197 -1.296 0.690 -0.582 RESID 155 (N): -3.690 0.255 -0.321 1.126 1.518 0.388 RESID 156 (R): 2.015 -0.061 -0.375 0.023 0.330 0.363 RESID 157 (G): 2.021 ----- -0.131 0.903 ----- 0.433 RESID 158 (K): -3.246 0.446 -0.593 -1.564 1.063 -0.186 RESID 159 (L): -2.813 0.174 0.317 -0.021 0.384 -0.129 RESID 160 (I): 1.054 0.195 -1.263 0.761 -1.011 0.096 RESID 161 (T): -0.319 -0.532 -1.290 0.746 -1.558 0.552 RESID 162 (F): 4.790 0.099 -0.131 -0.986 -1.007 0.227 RESID 163 (D): -0.255 -0.075 0.311 0.308 1.336 0.488 RESID 164 (L): 3.697 -0.235 -0.816 -0.119 -1.835 0.426 RESID 165 (S): -2.901 -0.143 -0.328 -0.183 1.211 0.387 RESID 166 (T): 0.114 0.493 0.251 -1.824 -4.064 0.617 RESID 167 (A): -0.617 0.391 1.050 -0.911 0.787 -0.257 RESID 168 (E): 1.338 0.735 0.930 0.019 -0.195 -0.399 RESID 169 (D): -5.263 0.065 -0.119 -0.320 -0.523 -0.148 RESID 170 (R): 1.278 -0.278 -0.425 -0.066 0.754 0.116 RESID 171 (W): -1.106 -0.597 -0.504 -0.804 0.051 -0.320 RESID 172 (D): -2.364 -0.516 -1.012 0.222 -0.888 0.395 RESID 173 (T): -1.365 -0.107 0.121 -0.267 -0.193 -0.169 RESID 174 (V): 1.643 -0.061 1.010 1.116 2.382 -0.318 RESID 175 (K): 2.561 -0.696 -0.535 0.722 -1.582 0.393 RESID 176 (S): -0.481 -0.379 0.892 1.127 -0.598 0.017 RESID 177 (L): 2.439 0.367 0.727 -0.145 -0.137 0.758 RESID 178 (F): 2.001 0.378 -0.401 -3.013 -1.927 2.288 RESID 179 (D): 1.184 -0.080 0.336 0.720 0.892 0.915 RESID 180 (T): 0.175 -0.168 0.323 -0.130 0.194 -0.618 RESID 181 (V): 1.420 0.131 2.387 -0.195 0.363 0.468 RESID 182 (A): 3.159 0.831 1.355 1.940 -0.722 1.587 RESID 183 (S): -1.097 -0.145 -2.275 0.268 -0.416 -0.098 RESID 184 (S): 1.306 -0.025 -1.028 -1.086 -0.222 -0.474 RESID 185 (F): 5.120 0.374 -0.678 -0.570 -1.496 -0.631 RESID 186 (H): 6.745 0.563 -0.448 -0.790 -2.095 -0.048 RESID 187 (V): -3.354 -0.152 0.124 -0.842 -1.436 -0.016 DATA CS_STAT_INFO N RMS: 2.576 ppm Count: 164 Average Difference: -0.187 +/- 2.577 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 183 Average Difference: -0.084 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.897 ppm Count: 168 Average Difference: 0.048 +/- 0.898 ppm DATA CS_STAT_INFO CA RMS: 0.896 ppm Count: 168 Average Difference: 0.032 +/- 0.898 ppm DATA CS_STAT_INFO CB RMS: 1.130 ppm Count: 152 Average Difference: 0.104 +/- 1.129 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 164 Average Difference: -0.189 +/- 0.494 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 20 (P): HA 4.472 4.472 4.433 0.039 RESID 20 (P): C 177.006 177.006 176.739 0.267 RESID 20 (P): CA 63.040 63.040 62.790 0.250 RESID 20 (P): CB 32.064 32.064 32.340 -0.277 RESID 21 (L): N 122.423 122.423 122.352 0.071 RESID 21 (L): HA 4.341 4.341 4.300 0.041 RESID 21 (L): C 177.928 177.928 178.192 -0.264 RESID 21 (L): CA 55.318 55.318 55.789 -0.471 RESID 21 (L): CB 42.266 42.266 42.021 0.245 RESID 21 (L): H 8.551 8.551 8.349 0.202 RESID 22 (G): N 109.759 109.759 112.236 -2.477 RESID 22 (G): C 174.309 174.309 174.615 -0.306 RESID 22 (G): CA 45.230 45.230 44.695 0.535 RESID 22 (G): H 8.423 8.423 8.869 -0.446 RESID 23 (S): N 115.538 115.538 115.609 -0.071 RESID 23 (S): HA 4.488 4.488 4.539 -0.051 RESID 23 (S): C 174.841 174.841 174.812 0.029 RESID 23 (S): CA 58.329 58.329 58.243 0.086 RESID 23 (S): CB 63.957 63.957 64.384 -0.427 RESID 23 (S): H 8.233 8.233 7.980 0.253 RESID 24 (C): N 120.699 120.699 122.783 -2.084 RESID 24 (C): HA 4.542 4.542 4.720 -0.178 RESID 24 (C): C 175.079 175.079 174.889 0.190 RESID 24 (C): CA 58.717 58.717 58.992 -0.275 RESID 24 (C): CB 27.969 27.969 28.611 -0.642 RESID 24 (C): H 8.493 8.493 8.498 -0.005 RESID 25 (G): N 110.895 110.895 113.937 -3.042 RESID 25 (G): C 174.402 174.402 173.896 0.506 RESID 25 (G): CA 45.478 45.478 44.663 0.815 RESID 25 (G): H 8.449 8.449 8.446 0.003 RESID 26 (G): N 108.733 108.733 107.468 1.265 RESID 26 (G): C 174.113 174.113 174.156 -0.043 RESID 26 (G): CA 45.180 45.180 44.791 0.389 RESID 26 (G): H 8.236 8.236 8.154 0.082 RESID 27 (V): N 118.903 118.903 121.273 -2.370 RESID 27 (V): HA 4.124 4.124 4.199 -0.075 RESID 27 (V): C 176.630 176.630 176.671 -0.041 RESID 27 (V): CA 62.385 62.385 61.679 0.706 RESID 27 (V): CB 32.521 32.521 34.175 -1.654 RESID 27 (V): H 8.019 8.019 8.192 -0.173 RESID 28 (G): N 112.317 112.317 113.314 -0.997 RESID 28 (G): C 174.378 174.378 175.562 -1.184 RESID 28 (G): CA 45.346 45.346 44.178 1.168 RESID 28 (G): H 8.483 8.483 8.294 0.189 RESID 29 (I): N 119.788 119.788 120.854 -1.066 RESID 29 (I): HA 4.081 4.081 3.904 0.177 RESID 29 (I): C 176.168 176.168 176.928 -0.760 RESID 29 (I): CA 61.412 61.412 61.465 -0.053 RESID 29 (I): CB 38.557 38.557 36.968 1.589 RESID 29 (I): H 7.948 7.948 8.469 -0.521 RESID 30 (A): N 126.009 126.009 120.414 5.595 RESID 30 (A): HA 4.288 4.288 4.529 -0.241 RESID 30 (A): C 177.504 177.504 176.071 1.433 RESID 30 (A): CA 52.865 52.865 51.892 0.974 RESID 30 (A): CB 18.966 18.966 20.573 -1.607 RESID 30 (A): H 8.247 8.247 7.577 0.669 RESID 31 (S): N 113.949 113.949 114.759 -0.810 RESID 31 (S): HA 4.392 4.392 4.698 -0.306 RESID 31 (S): C 173.644 173.644 172.568 1.076 RESID 31 (S): CA 58.329 58.329 57.552 0.777 RESID 31 (S): CB 63.609 63.609 64.702 -1.093 RESID 31 (S): H 8.045 8.045 8.193 -0.148 RESID 32 (L): N 122.240 122.240 121.681 0.559 RESID 32 (L): HA 4.545 4.545 4.391 0.154 RESID 32 (L): C 176.001 176.001 175.333 0.668 RESID 32 (L): CA 53.877 53.877 54.214 -0.337 RESID 32 (L): CB 44.245 44.245 45.121 -0.876 RESID 32 (L): H 7.749 7.749 8.346 -0.597 RESID 33 (Q): N 120.685 120.685 118.853 1.832 RESID 33 (Q): HA 4.382 4.382 4.626 -0.244 RESID 33 (Q): C 172.944 172.944 173.387 -0.443 RESID 33 (Q): CA 53.461 53.461 54.328 -0.867 RESID 33 (Q): CB 30.743 30.743 32.187 -1.444 RESID 33 (Q): H 8.780 8.780 8.147 0.633 RESID 34 (R): N 120.341 120.341 118.700 1.641 RESID 34 (R): HA 4.904 4.904 4.717 0.187 RESID 34 (R): C 175.846 175.846 174.612 1.234 RESID 34 (R): CA 55.701 55.701 54.786 0.915 RESID 34 (R): CB 32.742 32.742 32.824 -0.082 RESID 34 (R): H 8.274 8.274 8.402 -0.128 RESID 35 (Y): N 128.733 128.733 124.247 4.486 RESID 35 (Y): HA 4.558 4.558 4.698 -0.140 RESID 35 (Y): C 173.307 173.307 173.067 0.240 RESID 35 (Y): CA 57.733 57.733 57.981 -0.248 RESID 35 (Y): CB 41.583 41.583 41.556 0.027 RESID 35 (Y): H 9.104 9.104 8.213 0.891 RESID 36 (S): N 119.150 119.150 121.312 -2.162 RESID 36 (S): HA 4.786 4.786 4.903 -0.117 RESID 36 (S): C 172.002 172.002 172.199 -0.197 RESID 36 (S): CA 56.341 56.341 56.603 -0.262 RESID 36 (S): CB 65.327 65.327 66.409 -1.082 RESID 36 (S): H 7.398 7.398 7.886 -0.488 RESID 37 (D): N 124.935 124.935 122.409 2.526 RESID 37 (D): HA 4.671 4.671 4.978 -0.307 RESID 37 (D): C 176.089 176.089 176.717 -0.628 RESID 37 (D): CA 52.809 52.809 53.145 -0.336 RESID 37 (D): CB 42.465 42.465 43.630 -1.165 RESID 37 (D): H 8.607 8.607 8.429 0.178 RESID 38 (T): N 117.032 117.032 116.728 0.304 RESID 38 (T): HA 4.316 4.316 4.015 0.301 RESID 38 (T): C 175.794 175.794 175.963 -0.169 RESID 38 (T): CA 63.123 63.123 64.454 -1.331 RESID 38 (T): CB 68.905 68.905 69.294 -0.390 RESID 38 (T): H 8.470 8.470 8.514 -0.044 RESID 39 (K): N 124.893 124.893 121.355 3.538 RESID 39 (K): HA 4.189 4.189 4.044 0.145 RESID 39 (K): C 177.678 177.678 179.027 -1.349 RESID 39 (K): CA 58.795 58.795 59.327 -0.532 RESID 39 (K): CB 31.668 31.668 32.153 -0.485 RESID 39 (K): H 8.201 8.201 7.799 0.402 RESID 40 (D): N 118.183 118.183 115.752 2.431 RESID 40 (D): HA 4.821 4.821 4.620 0.201 RESID 40 (D): C 176.752 176.752 177.283 -0.531 RESID 40 (D): CA 54.879 54.879 54.169 0.710 RESID 40 (D): CB 41.869 41.869 41.094 0.775 RESID 40 (D): H 8.480 8.480 8.473 0.007 RESID 41 (G): N 108.978 108.978 108.588 0.390 RESID 41 (G): C 172.396 172.396 173.456 -1.060 RESID 41 (G): CA 47.116 47.116 45.747 1.369 RESID 41 (G): H 7.421 7.421 8.231 -0.810 RESID 42 (Y): N 112.046 112.046 116.467 -4.421 RESID 42 (Y): HA 5.394 5.394 5.880 -0.486 RESID 42 (Y): C 173.028 173.028 173.065 -0.037 RESID 42 (Y): CA 55.832 55.832 54.464 1.368 RESID 42 (Y): CB 41.854 41.854 41.895 -0.041 RESID 42 (Y): H 7.506 7.506 7.878 -0.372 RESID 43 (E): N 117.470 117.470 119.801 -2.331 RESID 43 (E): HA 5.468 5.468 5.090 0.378 RESID 43 (E): C 173.311 173.311 174.398 -1.087 RESID 43 (E): CA 54.231 54.231 55.157 -0.926 RESID 43 (E): CB 33.625 33.625 33.597 0.028 RESID 43 (E): H 8.934 8.934 8.789 0.145 RESID 44 (F): N 112.795 112.795 116.149 -3.354 RESID 44 (F): HA 4.842 4.842 5.143 -0.301 RESID 44 (F): C 172.776 172.776 173.175 -0.399 RESID 44 (F): CA 56.616 56.616 57.169 -0.553 RESID 44 (F): CB 40.449 40.449 41.840 -1.391 RESID 44 (F): H 8.532 8.532 8.307 0.225 RESID 45 (L): N 119.784 119.784 122.234 -2.450 RESID 45 (L): HA 5.520 5.520 4.979 0.541 RESID 45 (L): C 174.965 174.965 176.667 -1.702 RESID 45 (L): CA 52.774 52.774 53.972 -1.198 RESID 45 (L): CB 44.650 44.650 43.437 1.213 RESID 45 (L): H 9.241 9.241 8.498 0.743 RESID 46 (Y): N 113.008 113.008 119.042 -6.034 RESID 46 (Y): HA 4.913 4.913 4.584 0.329 RESID 46 (Y): C 171.354 171.354 172.284 -0.930 RESID 46 (Y): CA 54.757 54.757 54.607 0.150 RESID 46 (Y): CB 38.147 38.147 37.778 0.369 RESID 46 (Y): H 8.951 8.951 8.305 0.647 RESID 47 (P): HA 4.007 4.007 3.854 0.153 RESID 47 (P): C 176.165 176.165 175.851 0.314 RESID 47 (P): CA 63.318 63.318 62.837 0.481 RESID 47 (P): CB 31.340 31.340 32.156 -0.816 RESID 48 (N): N 119.923 119.923 119.625 0.298 RESID 48 (N): HA 4.263 4.263 4.336 -0.073 RESID 48 (N): C 176.347 176.347 176.342 0.005 RESID 48 (N): CA 55.201 55.201 53.019 2.182 RESID 48 (N): CB 38.588 38.588 39.077 -0.489 RESID 48 (N): H 8.163 8.163 7.894 0.269 RESID 49 (G): N 111.442 111.442 107.654 3.788 RESID 49 (G): C 174.985 174.985 174.949 0.036 RESID 49 (G): CA 45.392 45.392 45.221 0.171 RESID 49 (G): H 8.702 8.702 8.772 -0.070 RESID 50 (W): N 122.100 122.100 119.754 2.346 RESID 50 (W): HA 5.342 5.342 5.107 0.235 RESID 50 (W): C 176.370 176.370 177.378 -1.008 RESID 50 (W): CA 57.293 57.293 56.334 0.959 RESID 50 (W): CB 30.104 30.104 30.251 -0.147 RESID 50 (W): H 8.008 8.008 7.756 0.252 RESID 51 (I): N 117.163 117.163 118.651 -1.488 RESID 51 (I): HA 4.955 4.955 4.848 0.107 RESID 51 (I): C 175.549 175.549 174.724 0.825 RESID 51 (I): CA 59.228 59.228 59.880 -0.652 RESID 51 (I): CB 42.089 42.089 41.084 1.005 RESID 51 (I): H 9.249 9.249 8.369 0.880 RESID 52 (G): N 111.812 111.812 110.090 1.722 RESID 52 (G): C 173.956 173.956 173.583 0.373 RESID 52 (G): CA 45.404 45.404 44.219 1.185 RESID 52 (G): H 8.787 8.787 8.260 0.527 RESID 53 (V): N 122.174 122.174 120.261 1.913 RESID 53 (V): HA 4.144 4.144 4.522 -0.378 RESID 53 (V): C 174.921 174.921 174.916 0.005 RESID 53 (V): CA 60.657 60.657 60.191 0.466 RESID 53 (V): CB 34.040 34.040 34.940 -0.900 RESID 53 (V): H 7.763 7.763 8.126 -0.363 RESID 54 (D): N 125.424 125.424 125.027 0.397 RESID 54 (D): HA 4.589 4.589 4.715 -0.126 RESID 54 (D): C 176.890 176.890 176.123 0.767 RESID 54 (D): CA 54.450 54.450 54.188 0.262 RESID 54 (D): CB 41.173 41.173 41.627 -0.453 RESID 54 (D): H 8.425 8.425 8.448 -0.023 RESID 55 (V): N 120.335 120.335 121.091 -0.756 RESID 55 (V): HA 4.168 4.168 4.252 -0.084 RESID 55 (V): C 176.785 176.785 175.753 1.032 RESID 55 (V): CA 61.919 61.919 61.262 0.657 RESID 55 (V): CB 31.790 31.790 32.239 -0.449 RESID 55 (V): H 8.215 8.215 8.371 -0.156 RESID 56 (K): N 124.881 124.881 123.066 1.815 RESID 56 (K): HA 4.202 4.202 4.163 0.039 RESID 56 (K): C 177.828 177.828 178.133 -0.305 RESID 56 (K): CA 58.003 58.003 57.893 0.110 RESID 56 (K): CB 31.637 31.637 31.919 -0.282 RESID 56 (K): H 8.331 8.331 8.023 0.308 RESID 57 (G): N 111.152 111.152 111.784 -0.632 RESID 57 (G): C 174.253 174.253 173.966 0.287 RESID 57 (G): CA 45.360 45.360 44.971 0.389 RESID 57 (G): H 8.651 8.651 8.821 -0.170 RESID 58 (A): N 123.085 123.085 122.527 0.558 RESID 58 (A): HA 4.383 4.383 4.487 -0.104 RESID 58 (A): C 177.125 177.125 177.010 0.115 RESID 58 (A): CA 52.354 52.354 51.339 1.015 RESID 58 (A): CB 19.617 19.617 19.626 -0.009 RESID 58 (A): H 7.839 7.839 7.874 -0.035 RESID 59 (S): N 115.088 115.088 115.143 -0.055 RESID 59 (S): HA 4.688 4.688 4.432 0.256 RESID 59 (S): C 171.885 171.885 173.315 -1.430 RESID 59 (S): CA 56.951 56.951 57.726 -0.775 RESID 59 (S): CB 63.123 63.123 62.917 0.206 RESID 59 (S): H 8.186 8.186 8.234 -0.048 RESID 60 (P): HA 4.349 4.349 4.416 -0.067 RESID 60 (P): C 177.660 177.660 177.540 0.120 RESID 60 (P): CA 64.225 64.225 63.763 0.462 RESID 60 (P): CB 31.541 31.541 32.070 -0.529 RESID 61 (G): N 111.997 111.997 111.277 0.720 RESID 61 (G): C 174.070 174.070 174.204 -0.134 RESID 61 (G): CA 45.614 45.614 44.947 0.667 RESID 61 (G): H 8.730 8.730 8.565 0.165 RESID 62 (V): N 120.539 120.539 121.760 -1.221 RESID 62 (V): HA 4.277 4.277 3.783 0.494 RESID 62 (V): C 175.277 175.277 175.030 0.247 RESID 62 (V): CA 62.927 62.927 64.410 -1.483 RESID 62 (V): CB 31.555 31.555 31.311 0.244 RESID 62 (V): H 7.573 7.573 7.457 0.116 RESID 63 (D): N 128.619 128.619 127.463 1.156 RESID 63 (D): HA 4.907 4.907 4.778 0.129 RESID 63 (D): C 176.177 176.177 175.235 0.942 RESID 63 (D): CA 55.855 55.855 54.520 1.335 RESID 63 (D): CB 44.275 44.275 43.809 0.466 RESID 63 (D): H 9.084 9.084 8.275 0.809 RESID 64 (V): N 115.687 115.687 117.740 -2.053 RESID 64 (V): HA 4.310 4.310 4.237 0.073 RESID 64 (V): C 172.853 172.853 173.921 -1.068 RESID 64 (V): CA 61.171 61.171 61.005 0.166 RESID 64 (V): CB 35.908 35.908 35.788 0.120 RESID 64 (V): H 7.314 7.314 7.477 -0.163 RESID 65 (V): N 124.933 124.933 122.932 2.001 RESID 65 (V): HA 5.056 5.056 4.285 0.771 RESID 65 (V): C 175.266 175.266 174.118 1.148 RESID 65 (V): CA 61.082 61.082 61.281 -0.199 RESID 65 (V): CB 36.667 36.667 34.266 2.401 RESID 65 (V): H 8.146 8.146 8.114 0.032 RESID 66 (F): N 122.916 122.916 126.271 -3.355 RESID 66 (F): HA 5.491 5.491 5.395 0.096 RESID 66 (F): C 174.371 174.371 174.974 -0.603 RESID 66 (F): CA 56.529 56.529 56.393 0.136 RESID 66 (F): CB 44.159 44.159 42.181 1.978 RESID 66 (F): H 8.469 8.469 9.088 -0.619 RESID 67 (R): N 116.381 116.381 121.282 -4.901 RESID 67 (R): HA 4.505 4.505 4.501 0.004 RESID 67 (R): C 173.455 173.455 174.142 -0.687 RESID 67 (R): CA 53.834 53.834 54.538 -0.704 RESID 67 (R): CB 34.898 34.898 33.850 1.048 RESID 67 (R): H 9.271 9.271 8.535 0.736 RESID 68 (D): N 121.066 121.066 123.492 -2.426 RESID 68 (D): HA 4.051 4.051 4.254 -0.203 RESID 68 (D): C 176.670 176.670 176.320 0.350 RESID 68 (D): CA 54.616 54.616 52.978 1.638 RESID 68 (D): CB 42.901 42.901 41.266 1.635 RESID 68 (D): H 7.165 7.165 7.913 -0.748 RESID 69 (L): N 124.078 124.078 124.021 0.057 RESID 69 (L): HA 4.025 4.025 4.013 0.012 RESID 69 (L): C 177.463 177.463 178.294 -0.831 RESID 69 (L): CA 57.408 57.408 57.503 -0.095 RESID 69 (L): CB 43.149 43.149 42.088 1.061 RESID 69 (L): H 8.314 8.314 8.518 -0.204 RESID 70 (I): N 118.341 118.341 116.924 1.417 RESID 70 (I): HA 4.073 4.073 3.822 0.251 RESID 70 (I): C 177.093 177.093 176.453 0.640 RESID 70 (I): CA 61.858 61.858 63.314 -1.456 RESID 70 (I): CB 38.620 38.620 37.438 1.183 RESID 70 (I): H 8.178 8.178 8.045 0.133 RESID 71 (E): N 122.254 122.254 117.260 4.994 RESID 71 (E): HA 4.384 4.384 4.523 -0.139 RESID 71 (E): C 176.084 176.084 176.796 -0.712 RESID 71 (E): CA 54.808 54.808 54.930 -0.122 RESID 71 (E): CB 28.758 28.758 30.660 -1.902 RESID 71 (E): H 8.974 8.974 8.082 0.892 RESID 72 (R): N 121.414 121.414 124.406 -2.992 RESID 72 (R): HA 3.982 3.982 4.130 -0.148 RESID 72 (R): C 176.478 176.478 176.219 0.259 RESID 72 (R): CA 58.240 58.240 58.516 -0.276 RESID 72 (R): CB 29.964 29.964 29.798 0.166 RESID 72 (R): H 8.052 8.052 8.560 -0.508 RESID 73 (D): N 117.425 117.425 119.463 -2.038 RESID 73 (D): HA 4.451 4.451 4.501 -0.050 RESID 73 (D): C 173.783 173.783 175.774 -1.991 RESID 73 (D): CA 55.074 55.074 56.457 -1.383 RESID 73 (D): CB 40.742 40.742 40.694 0.048 RESID 73 (D): H 8.455 8.455 8.463 -0.008 RESID 74 (E): N 124.050 124.050 120.018 4.032 RESID 74 (E): HA 5.499 5.499 4.714 0.785 RESID 74 (E): C 174.110 174.110 175.051 -0.941 RESID 74 (E): CA 56.478 56.478 56.213 0.265 RESID 74 (E): CB 32.446 32.446 30.873 1.573 RESID 74 (E): H 7.773 7.773 7.569 0.204 RESID 75 (N): N 119.794 119.794 123.799 -4.005 RESID 75 (N): HA 4.763 4.763 4.884 -0.121 RESID 75 (N): C 171.893 171.893 172.936 -1.043 RESID 75 (N): CA 52.963 52.963 52.770 0.193 RESID 75 (N): CB 42.369 42.369 42.816 -0.447 RESID 75 (N): H 8.891 8.891 8.784 0.107 RESID 76 (L): N 116.438 116.438 123.675 -7.237 RESID 76 (L): HA 5.341 5.341 4.912 0.428 RESID 76 (L): C 174.630 174.630 174.228 0.402 RESID 76 (L): CA 52.828 52.828 53.542 -0.714 RESID 76 (L): CB 45.879 45.879 45.944 -0.065 RESID 76 (L): H 9.166 9.166 8.747 0.419 RESID 77 (S): N 114.543 114.543 119.140 -4.597 RESID 77 (S): HA 5.432 5.432 4.770 0.662 RESID 77 (S): C 172.602 172.602 172.514 0.088 RESID 77 (S): CA 56.593 56.593 56.798 -0.205 RESID 77 (S): CB 66.720 66.720 65.061 1.659 RESID 77 (S): H 8.352 8.352 8.531 -0.179 RESID 78 (V): N 122.017 122.017 125.623 -3.606 RESID 78 (V): HA 4.969 4.969 4.397 0.572 RESID 78 (V): C 174.861 174.861 174.434 0.427 RESID 78 (V): CA 61.184 61.184 60.584 0.600 RESID 78 (V): CB 33.312 33.312 33.388 -0.076 RESID 78 (V): H 8.306 8.306 8.259 0.047 RESID 79 (I): N 128.458 128.458 128.368 0.090 RESID 79 (I): HA 4.721 4.721 4.611 0.110 RESID 79 (I): C 175.639 175.639 174.383 1.256 RESID 79 (I): CA 60.244 60.244 60.700 -0.456 RESID 79 (I): CB 41.286 41.286 40.127 1.159 RESID 79 (I): H 9.193 9.193 7.895 1.298 RESID 80 (I): N 129.957 129.957 127.538 2.419 RESID 80 (I): HA 5.042 5.042 5.139 -0.097 RESID 80 (I): C 175.727 175.727 174.845 0.882 RESID 80 (I): CA 60.158 60.158 59.641 0.517 RESID 80 (I): CB 39.777 39.777 41.132 -1.355 RESID 80 (I): H 9.140 9.140 9.058 0.082 RESID 81 (S): N 122.084 122.084 119.897 2.187 RESID 81 (S): HA 4.878 4.878 4.741 0.137 RESID 81 (S): C 172.933 172.933 172.000 0.933 RESID 81 (S): CA 56.689 56.689 56.078 0.611 RESID 81 (S): CB 65.862 65.862 66.340 -0.478 RESID 81 (S): H 9.079 9.079 8.996 0.083 RESID 82 (E): N 121.983 121.983 121.850 0.133 RESID 82 (E): HA 4.592 4.592 4.765 -0.173 RESID 82 (E): C 176.501 176.501 176.189 0.312 RESID 82 (E): CA 56.841 56.841 54.743 2.098 RESID 82 (E): CB 30.510 30.510 30.878 -0.368 RESID 82 (E): H 8.664 8.664 8.407 0.257 RESID 83 (I): N 121.194 121.194 119.422 1.772 RESID 83 (I): HA 4.577 4.577 4.626 -0.049 RESID 83 (I): C 173.233 173.233 174.196 -0.963 RESID 83 (I): CA 58.798 58.798 58.143 0.655 RESID 83 (I): CB 39.488 39.488 38.416 1.072 RESID 83 (I): H 8.271 8.271 7.801 0.470 RESID 84 (P): HA 4.451 4.451 4.594 -0.143 RESID 84 (P): C 177.697 177.697 177.728 -0.031 RESID 84 (P): CA 63.197 63.197 62.714 0.483 RESID 84 (P): CB 32.065 32.065 32.489 -0.424 RESID 85 (S): N 116.018 116.018 118.187 -2.169 RESID 85 (S): HA 4.149 4.149 4.165 -0.016 RESID 85 (S): C 174.387 174.387 175.178 -0.791 RESID 85 (S): CA 60.348 60.348 60.380 -0.032 RESID 85 (S): CB 63.402 63.402 63.136 0.265 RESID 85 (S): H 8.465 8.465 8.644 -0.179 RESID 86 (D): N 118.568 118.568 118.721 -0.153 RESID 86 (D): HA 4.558 4.558 4.588 -0.030 RESID 86 (D): C 175.732 175.732 176.108 -0.376 RESID 86 (D): CA 53.810 53.810 55.290 -1.480 RESID 86 (D): CB 40.218 40.218 40.919 -0.701 RESID 86 (D): H 8.531 8.531 8.458 0.073 RESID 87 (K): N 119.225 119.225 118.104 1.121 RESID 87 (K): HA 4.682 4.682 4.535 0.147 RESID 87 (K): C 175.814 175.814 174.807 1.007 RESID 87 (K): CA 54.861 54.861 55.403 -0.542 RESID 87 (K): CB 33.706 33.706 35.477 -1.772 RESID 87 (K): H 7.653 7.653 7.689 -0.036 RESID 88 (T): N 113.175 113.175 113.493 -0.318 RESID 88 (T): HA 4.529 4.529 4.536 -0.007 RESID 88 (T): C 175.278 175.278 175.646 -0.368 RESID 88 (T): CA 60.699 60.699 59.824 0.875 RESID 88 (T): CB 70.710 70.710 71.011 -0.301 RESID 88 (T): H 8.608 8.608 8.149 0.459 RESID 89 (L): N 121.978 121.978 123.036 -1.058 RESID 89 (L): HA 3.937 3.937 4.002 -0.065 RESID 89 (L): C 177.698 177.698 177.836 -0.138 RESID 89 (L): CA 57.764 57.764 58.400 -0.636 RESID 89 (L): CB 42.495 42.495 41.995 0.500 RESID 89 (L): H 7.998 7.998 8.853 -0.855 RESID 90 (T): N 106.680 106.680 109.364 -2.684 RESID 90 (T): HA 4.221 4.221 4.026 0.195 RESID 90 (T): C 176.248 176.248 175.441 0.807 RESID 90 (T): CA 63.648 63.648 64.884 -1.236 RESID 90 (T): CB 68.620 68.620 68.680 -0.060 RESID 90 (T): H 7.798 7.798 7.743 0.055 RESID 91 (D): N 120.626 120.626 119.955 0.671 RESID 91 (D): HA 4.610 4.610 4.512 0.098 RESID 91 (D): C 177.133 177.133 178.183 -1.050 RESID 91 (D): CA 55.601 55.601 56.155 -0.554 RESID 91 (D): CB 41.673 41.673 40.907 0.766 RESID 91 (D): H 7.805 7.805 8.018 -0.213 RESID 92 (L): N 120.238 120.238 119.204 1.034 RESID 92 (L): HA 4.221 4.221 4.090 0.131 RESID 92 (L): C 176.907 176.907 177.125 -0.218 RESID 92 (L): CA 55.643 55.643 56.658 -1.016 RESID 92 (L): CB 41.324 41.324 42.660 -1.337 RESID 92 (L): H 8.182 8.182 8.092 0.090 RESID 93 (G): N 105.772 105.772 103.301 2.471 RESID 93 (G): C 173.853 173.853 171.871 1.982 RESID 93 (G): CA 44.028 44.028 44.483 -0.455 RESID 93 (G): H 7.713 7.713 7.368 0.345 RESID 94 (T): N 111.354 111.354 109.474 1.880 RESID 94 (T): HA 4.426 4.426 4.799 -0.373 RESID 94 (T): C 174.396 174.396 175.944 -1.548 RESID 94 (T): CA 61.220 61.220 59.626 1.594 RESID 94 (T): CB 71.400 71.400 72.111 -0.711 RESID 94 (T): H 8.842 8.842 8.210 0.632 RESID 95 (A): N 122.586 122.586 123.494 -0.908 RESID 95 (A): HA 3.326 3.326 3.924 -0.598 RESID 95 (A): C 179.120 179.120 179.247 -0.127 RESID 95 (A): CA 55.624 55.624 55.437 0.187 RESID 95 (A): CB 16.979 16.979 17.972 -0.993 RESID 95 (A): H 8.861 8.861 8.923 -0.062 RESID 96 (T): N 110.298 110.298 114.693 -4.395 RESID 96 (T): HA 3.479 3.479 3.971 -0.492 RESID 96 (T): C 175.297 175.297 176.594 -1.297 RESID 96 (T): CA 66.314 66.314 66.369 -0.055 RESID 96 (T): CB 68.335 68.335 68.457 -0.122 RESID 96 (T): H 7.757 7.757 7.757 -0.000 RESID 97 (D): N 122.829 122.829 122.754 0.075 RESID 97 (D): HA 4.412 4.412 4.616 -0.204 RESID 97 (D): C 179.693 179.693 178.776 0.917 RESID 97 (D): CA 57.994 57.994 57.295 0.699 RESID 97 (D): CB 40.531 40.531 40.779 -0.248 RESID 97 (D): H 7.448 7.448 8.156 -0.708 RESID 98 (V): N 121.175 121.175 119.084 2.091 RESID 98 (V): HA 3.482 3.482 3.690 -0.208 RESID 98 (V): C 178.667 178.667 178.036 0.631 RESID 98 (V): CA 66.557 66.557 66.533 0.024 RESID 98 (V): CB 31.508 31.508 31.706 -0.198 RESID 98 (V): H 8.390 8.390 8.770 -0.380 RESID 99 (G): N 108.920 108.920 108.111 0.809 RESID 99 (G): C 175.133 175.133 176.086 -0.953 RESID 99 (G): CA 49.050 49.050 47.358 1.692 RESID 99 (G): H 8.630 8.630 7.930 0.700 RESID 100 (Y): N 121.598 121.598 122.067 -0.469 RESID 100 (Y): HA 4.328 4.328 4.328 -0.000 RESID 100 (Y): C 179.383 179.383 178.559 0.824 RESID 100 (Y): CA 61.739 61.739 61.472 0.267 RESID 100 (Y): CB 37.099 37.099 38.203 -1.104 RESID 100 (Y): H 8.880 8.880 8.012 0.868 RESID 101 (R): N 121.436 121.436 118.989 2.447 RESID 101 (R): HA 4.087 4.087 4.025 0.062 RESID 101 (R): C 178.906 178.906 178.863 0.043 RESID 101 (R): CA 59.547 59.547 58.972 0.575 RESID 101 (R): CB 29.623 29.623 29.698 -0.075 RESID 101 (R): H 8.102 8.102 8.307 -0.205 RESID 102 (F): N 121.581 121.581 122.687 -1.106 RESID 102 (F): HA 4.387 4.387 4.193 0.194 RESID 102 (F): C 177.731 177.731 177.187 0.544 RESID 102 (F): CA 60.006 60.006 61.389 -1.383 RESID 102 (F): CB 38.241 38.241 38.916 -0.674 RESID 102 (F): H 8.511 8.511 8.668 -0.157 RESID 103 (M): N 117.909 117.909 118.063 -0.154 RESID 103 (M): HA 3.850 3.850 3.829 0.021 RESID 103 (M): C 178.063 178.063 178.331 -0.268 RESID 103 (M): CA 57.352 57.352 57.621 -0.269 RESID 103 (M): CB 33.654 33.654 31.106 2.548 RESID 103 (M): H 8.350 8.350 7.749 0.601 RESID 104 (K): N 118.874 118.874 120.226 -1.352 RESID 104 (K): HA 4.004 4.004 3.995 0.009 RESID 104 (K): C 177.910 177.910 179.037 -1.127 RESID 104 (K): CA 59.448 59.448 59.351 0.097 RESID 104 (K): CB 31.685 31.685 31.969 -0.284 RESID 104 (K): H 7.578 7.578 7.726 -0.148 RESID 105 (T): N 114.567 114.567 116.833 -2.266 RESID 105 (T): HA 3.949 3.949 4.096 -0.147 RESID 105 (T): C 176.912 176.912 176.731 0.181 RESID 105 (T): CA 66.108 66.108 66.667 -0.559 RESID 105 (T): CB 68.909 68.909 68.522 0.387 RESID 105 (T): H 7.667 7.667 7.936 -0.269 RESID 106 (V): N 122.160 122.160 120.415 1.745 RESID 106 (V): HA 3.491 3.491 3.404 0.087 RESID 106 (V): C 178.950 178.950 178.134 0.816 RESID 106 (V): CA 65.824 65.824 65.679 0.145 RESID 106 (V): CB 31.509 31.509 31.016 0.493 RESID 106 (V): H 7.600 7.600 8.082 -0.482 RESID 107 (N): N 120.741 120.741 119.123 1.618 RESID 107 (N): HA 4.490 4.490 4.370 0.120 RESID 107 (N): C 178.483 178.483 177.137 1.346 RESID 107 (N): CA 55.942 55.942 55.636 0.306 RESID 107 (N): CB 37.890 37.890 37.706 0.183 RESID 107 (N): H 8.501 8.501 8.271 0.230 RESID 108 (D): N 121.211 121.211 119.720 1.491 RESID 108 (D): HA 4.480 4.480 4.321 0.159 RESID 108 (D): C 177.598 177.598 177.183 0.415 RESID 108 (D): CA 56.367 56.367 56.877 -0.510 RESID 108 (D): CB 40.242 40.242 40.090 0.152 RESID 108 (D): H 8.824 8.824 8.626 0.198 RESID 109 (A): N 121.181 121.181 120.176 1.005 RESID 109 (A): HA 4.392 4.392 4.267 0.125 RESID 109 (A): C 177.936 177.936 178.509 -0.573 RESID 109 (A): CA 52.692 52.692 53.915 -1.223 RESID 109 (A): CB 18.889 18.889 19.258 -0.369 RESID 109 (A): H 7.507 7.507 7.437 0.070 RESID 110 (S): N 113.785 113.785 113.111 0.674 RESID 110 (S): HA 4.537 4.537 4.621 -0.084 RESID 110 (S): C 174.252 174.252 175.082 -0.830 RESID 110 (S): CA 58.565 58.565 57.861 0.704 RESID 110 (S): CB 64.795 64.795 64.219 0.576 RESID 110 (S): H 7.611 7.611 7.737 -0.126 RESID 111 (Q): N 119.994 119.994 122.900 -2.906 RESID 111 (Q): HA 4.423 4.423 4.140 0.283 RESID 111 (Q): C 176.441 176.441 177.571 -1.130 RESID 111 (Q): CA 55.792 55.792 58.822 -3.030 RESID 111 (Q): CB 28.843 28.843 28.586 0.257 RESID 111 (Q): H 8.414 8.414 8.387 0.027 RESID 112 (G): N 107.948 107.948 106.905 1.043 RESID 112 (G): C 174.406 174.406 175.246 -0.840 RESID 112 (G): CA 45.942 45.942 46.802 -0.860 RESID 112 (G): H 8.467 8.467 8.562 -0.095 RESID 113 (D): N 119.500 119.500 119.329 0.171 RESID 113 (D): HA 4.556 4.556 4.616 -0.060 RESID 113 (D): C 175.438 175.438 175.802 -0.364 RESID 113 (D): CA 54.680 54.680 54.508 0.172 RESID 113 (D): CB 40.194 40.194 41.765 -1.571 RESID 113 (D): H 8.423 8.423 7.875 0.548 RESID 114 (R): N 118.992 118.992 121.674 -2.682 RESID 114 (R): HA 5.061 5.061 4.382 0.679 RESID 114 (R): C 175.699 175.699 174.258 1.441 RESID 114 (R): CA 55.043 55.043 56.118 -1.075 RESID 114 (R): CB 32.640 32.640 31.300 1.340 RESID 114 (R): H 7.507 7.507 7.754 -0.247 RESID 115 (Q): N 121.149 121.149 124.052 -2.903 RESID 115 (Q): HA 4.669 4.669 4.676 -0.007 RESID 115 (Q): C 173.696 173.696 173.857 -0.161 RESID 115 (Q): CA 54.557 54.557 54.249 0.308 RESID 115 (Q): CB 32.073 32.073 33.647 -1.574 RESID 115 (Q): H 8.814 8.814 8.323 0.491 RESID 116 (A): N 129.789 129.789 125.938 3.851 RESID 116 (A): HA 5.316 5.316 5.161 0.155 RESID 116 (A): C 176.503 176.503 176.599 -0.096 RESID 116 (A): CA 50.814 50.814 50.435 0.379 RESID 116 (A): CB 21.042 21.042 20.770 0.272 RESID 116 (A): H 9.836 9.836 8.554 1.282 RESID 117 (E): N 122.780 122.780 122.198 0.582 RESID 117 (E): HA 4.603 4.603 4.619 -0.016 RESID 117 (E): C 174.361 174.361 175.050 -0.689 RESID 117 (E): CA 54.320 54.320 54.908 -0.588 RESID 117 (E): CB 33.312 33.312 33.017 0.295 RESID 117 (E): H 9.252 9.252 9.033 0.219 RESID 118 (L): N 127.043 127.043 127.662 -0.619 RESID 118 (L): HA 4.307 4.307 4.486 -0.179 RESID 118 (L): C 176.338 176.338 176.330 0.008 RESID 118 (L): CA 55.522 55.522 55.034 0.488 RESID 118 (L): CB 42.641 42.641 41.992 0.649 RESID 118 (L): H 8.765 8.765 8.820 -0.055 RESID 119 (I): N 128.101 128.101 128.032 0.069 RESID 119 (I): HA 4.096 4.096 3.758 0.338 RESID 119 (I): C 175.634 175.634 176.512 -0.878 RESID 119 (I): CA 62.403 62.403 63.470 -1.067 RESID 119 (I): CB 39.058 39.058 38.495 0.563 RESID 119 (I): H 9.244 9.244 8.608 0.636 RESID 120 (N): N 114.715 114.715 114.616 0.099 RESID 120 (N): HA 4.955 4.955 4.836 0.119 RESID 120 (N): C 172.326 172.326 172.906 -0.580 RESID 120 (N): CA 53.373 53.373 52.987 0.386 RESID 120 (N): CB 42.887 42.887 41.985 0.902 RESID 120 (N): H 7.989 7.989 7.865 0.124 RESID 121 (A): N 125.011 125.011 123.060 1.951 RESID 121 (A): HA 5.457 5.457 5.286 0.171 RESID 121 (A): C 175.068 175.068 175.392 -0.324 RESID 121 (A): CA 51.359 51.359 51.390 -0.031 RESID 121 (A): CB 22.409 22.409 20.831 1.579 RESID 121 (A): H 8.182 8.182 8.435 -0.253 RESID 122 (E): N 121.148 121.148 120.704 0.444 RESID 122 (E): HA 4.695 4.695 4.624 0.071 RESID 122 (E): C 173.666 173.666 173.893 -0.227 RESID 122 (E): CA 55.093 55.093 54.814 0.279 RESID 122 (E): CB 34.510 34.510 34.656 -0.146 RESID 122 (E): H 8.817 8.817 8.332 0.485 RESID 123 (A): N 124.441 124.441 123.109 1.332 RESID 123 (A): HA 5.527 5.527 5.431 0.096 RESID 123 (A): C 176.479 176.479 176.581 -0.102 RESID 123 (A): CA 51.131 51.131 50.728 0.403 RESID 123 (A): CB 22.851 22.851 21.781 1.070 RESID 123 (A): H 8.860 8.860 8.365 0.495 RESID 124 (R): N 120.892 120.892 120.369 0.523 RESID 124 (R): HA 4.823 4.823 4.682 0.141 RESID 124 (R): C 172.820 172.820 174.525 -1.705 RESID 124 (R): CA 54.772 54.772 55.157 -0.385 RESID 124 (R): CB 33.270 33.270 34.286 -1.016 RESID 124 (R): H 9.209 9.209 8.903 0.306 RESID 125 (D): N 122.706 122.706 123.609 -0.903 RESID 125 (D): HA 5.239 5.239 5.281 -0.042 RESID 125 (D): C 176.097 176.097 175.601 0.496 RESID 125 (D): CA 52.944 52.944 53.181 -0.237 RESID 125 (D): CB 43.138 43.138 41.790 1.348 RESID 125 (D): H 8.633 8.633 8.670 -0.037 RESID 126 (E): N 126.120 126.120 125.637 0.483 RESID 126 (E): HA 4.705 4.705 4.749 -0.044 RESID 126 (E): C 175.768 175.768 176.467 -0.699 RESID 126 (E): CA 55.017 55.017 55.152 -0.135 RESID 126 (E): CB 30.424 30.424 33.985 -3.561 RESID 126 (E): H 9.152 9.152 9.157 -0.005 RESID 127 (D): N 126.277 126.277 122.478 3.799 RESID 127 (D): HA 4.354 4.354 4.332 0.022 RESID 127 (D): C 175.414 175.414 176.522 -1.108 RESID 127 (D): CA 55.390 55.390 54.905 0.485 RESID 127 (D): CB 40.242 40.242 39.220 1.022 RESID 127 (D): H 9.067 9.067 9.098 -0.031 RESID 128 (G): N 106.859 106.859 103.940 2.919 RESID 128 (G): C 173.761 173.761 173.817 -0.056 RESID 128 (G): CA 45.242 45.242 45.243 -0.001 RESID 128 (G): H 9.008 9.008 8.797 0.211 RESID 129 (Q): N 123.033 123.033 120.226 2.807 RESID 129 (Q): HA 4.383 4.383 4.461 -0.078 RESID 129 (Q): C 173.901 173.901 174.233 -0.332 RESID 129 (Q): CA 53.936 53.936 54.245 -0.309 RESID 129 (Q): CB 29.183 29.183 30.632 -1.449 RESID 129 (Q): H 7.825 7.825 8.268 -0.443 RESID 130 (V): N 128.263 128.263 126.975 1.288 RESID 130 (V): HA 4.872 4.872 4.835 0.037 RESID 130 (V): C 175.591 175.591 174.999 0.592 RESID 130 (V): CA 62.103 62.103 61.141 0.962 RESID 130 (V): CB 32.373 32.373 33.087 -0.714 RESID 130 (V): H 8.330 8.330 8.360 -0.030 RESID 131 (Y): N 126.702 126.702 125.172 1.530 RESID 131 (Y): HA 5.050 5.050 4.916 0.134 RESID 131 (Y): C 175.477 175.477 174.989 0.488 RESID 131 (Y): CA 56.423 56.423 56.210 0.213 RESID 131 (Y): CB 41.489 41.489 40.837 0.651 RESID 131 (Y): H 9.136 9.136 9.227 -0.091 RESID 132 (Y): N 121.626 121.626 123.830 -2.204 RESID 132 (Y): HA 5.830 5.830 5.080 0.750 RESID 132 (Y): C 175.368 175.368 175.629 -0.261 RESID 132 (Y): CA 54.068 54.068 56.028 -1.960 RESID 132 (Y): CB 39.317 39.317 40.060 -0.743 RESID 132 (Y): H 9.577 9.577 9.549 0.028 RESID 133 (T): N 120.018 120.018 121.801 -1.783 RESID 133 (T): HA 5.486 5.486 4.578 0.908 RESID 133 (T): C 174.327 174.327 172.957 1.370 RESID 133 (T): CA 61.648 61.648 62.411 -0.763 RESID 133 (T): CB 69.622 69.622 69.614 0.008 RESID 133 (T): H 9.351 9.351 9.336 0.015 RESID 134 (L): N 127.249 127.249 128.694 -1.445 RESID 134 (L): HA 5.295 5.295 4.774 0.521 RESID 134 (L): C 174.347 174.347 174.408 -0.061 RESID 134 (L): CA 52.628 52.628 54.342 -1.714 RESID 134 (L): CB 44.535 44.535 45.081 -0.546 RESID 134 (L): H 10.010 10.010 9.456 0.554 RESID 135 (E): N 124.969 124.969 125.720 -0.751 RESID 135 (E): HA 5.578 5.578 4.744 0.834 RESID 135 (E): C 175.635 175.635 174.815 0.820 RESID 135 (E): CA 54.139 54.139 54.817 -0.678 RESID 135 (E): CB 32.163 32.163 32.645 -0.482 RESID 135 (E): H 9.109 9.109 8.924 0.185 RESID 136 (Y): N 125.868 125.868 122.854 3.014 RESID 136 (Y): HA 5.275 5.275 5.499 -0.224 RESID 136 (Y): C 170.317 170.317 172.540 -2.223 RESID 136 (Y): CA 56.011 56.011 56.045 -0.034 RESID 136 (Y): CB 42.516 42.516 42.120 0.396 RESID 136 (Y): H 8.973 8.973 8.615 0.358 RESID 137 (R): N 115.256 115.256 117.944 -2.688 RESID 137 (R): HA 5.077 5.077 4.560 0.517 RESID 137 (R): C 173.643 173.643 174.408 -0.765 RESID 137 (R): CA 53.123 53.123 54.214 -1.091 RESID 137 (R): CB 33.185 33.185 34.396 -1.211 RESID 137 (R): H 8.920 8.920 9.127 -0.207 RESID 138 (V): N 119.767 119.767 117.444 2.323 RESID 138 (V): HA 4.786 4.786 5.152 -0.366 RESID 138 (V): C 174.355 174.355 174.724 -0.369 RESID 138 (V): CA 61.783 61.783 60.250 1.533 RESID 138 (V): CB 34.162 34.162 33.495 0.667 RESID 138 (V): H 8.430 8.430 8.395 0.035 RESID 139 (L): N 129.915 129.915 122.952 6.963 RESID 139 (L): HA 5.085 5.085 5.155 -0.070 RESID 139 (L): C 176.376 176.376 174.857 1.519 RESID 139 (L): CA 54.659 54.659 54.224 0.435 RESID 139 (L): CB 44.122 44.122 45.469 -1.347 RESID 139 (L): H 9.333 9.333 8.869 0.464 RESID 140 (V): N 120.956 120.956 116.578 4.378 RESID 140 (V): HA 4.375 4.375 4.703 -0.328 RESID 140 (V): C 177.264 177.264 177.001 0.263 RESID 140 (V): CA 61.468 61.468 59.470 1.998 RESID 140 (V): CB 32.874 32.874 33.050 -0.176 RESID 140 (V): H 8.655 8.655 8.176 0.479 RESID 141 (G): N 119.059 119.059 116.927 2.132 RESID 141 (G): C 174.482 174.482 173.787 0.695 RESID 141 (G): CA 47.168 47.168 46.754 0.414 RESID 141 (G): H 8.940 8.940 8.514 0.426 RESID 142 (D): N 124.652 124.652 124.912 -0.260 RESID 142 (D): HA 4.634 4.634 4.750 -0.116 RESID 142 (D): C 175.588 175.588 175.046 0.542 RESID 142 (D): CA 54.390 54.390 53.213 1.177 RESID 142 (D): CB 41.264 41.264 41.301 -0.037 RESID 142 (D): H 8.722 8.722 8.486 0.236 RESID 143 (N): N 118.203 118.203 118.189 0.014 RESID 143 (N): HA 4.927 4.927 5.032 -0.105 RESID 143 (N): C 174.095 174.095 173.579 0.516 RESID 143 (N): CA 52.406 52.406 52.052 0.354 RESID 143 (N): CB 41.063 41.063 41.574 -0.511 RESID 143 (N): H 8.023 8.023 8.206 -0.183 RESID 144 (V): N 123.424 123.424 120.910 2.514 RESID 144 (V): HA 4.080 4.080 4.018 0.062 RESID 144 (V): C 175.767 175.767 175.329 0.438 RESID 144 (V): CA 63.309 63.309 61.982 1.327 RESID 144 (V): H 8.857 8.857 8.489 0.368 RESID 145 (E): N 130.709 130.709 129.076 1.633 RESID 145 (E): HA 4.405 4.405 4.265 0.140 RESID 145 (E): C 176.522 176.522 176.036 0.486 RESID 145 (E): CA 57.964 57.964 58.324 -0.360 RESID 145 (E): CB 32.355 32.355 31.153 1.202 RESID 145 (E): H 9.487 9.487 8.826 0.661 RESID 146 (R): N 113.222 113.222 112.009 1.213 RESID 146 (R): HA 5.061 5.061 4.511 0.550 RESID 146 (R): C 172.055 172.055 173.936 -1.881 RESID 146 (R): CA 54.381 54.381 55.363 -0.982 RESID 146 (R): CB 32.991 32.991 31.548 1.443 RESID 146 (R): H 7.657 7.657 7.584 0.073 RESID 147 (H): N 125.158 125.158 117.501 7.657 RESID 147 (H): HA 4.632 4.632 4.375 0.257 RESID 147 (H): C 172.407 172.407 172.970 -0.563 RESID 147 (H): CA 54.196 54.196 55.045 -0.849 RESID 147 (H): CB 31.936 31.936 31.689 0.247 RESID 147 (H): H 9.295 9.295 8.289 1.006 RESID 148 (D): N 122.383 122.383 121.191 1.192 RESID 148 (D): HA 6.127 6.127 5.071 1.056 RESID 148 (D): C 174.350 174.350 173.631 0.719 RESID 148 (D): CA 51.947 51.947 52.661 -0.714 RESID 148 (D): CB 42.968 42.968 44.076 -1.108 RESID 148 (D): H 8.879 8.879 8.234 0.645 RESID 149 (L): N 121.444 121.444 124.171 -2.727 RESID 149 (L): HA 5.289 5.289 4.913 0.376 RESID 149 (L): C 174.289 174.289 174.184 0.105 RESID 149 (L): CA 53.858 53.858 53.225 0.633 RESID 149 (L): CB 47.868 47.868 46.023 1.845 RESID 149 (L): H 8.916 8.916 8.253 0.663 RESID 150 (A): N 128.498 128.498 128.668 -0.170 RESID 150 (A): HA 6.030 6.030 5.620 0.410 RESID 150 (A): C 176.044 176.044 175.641 0.403 RESID 150 (A): CA 49.401 49.401 50.331 -0.930 RESID 150 (A): CB 21.823 21.823 22.744 -0.921 RESID 150 (A): H 9.920 9.920 9.338 0.582 RESID 151 (S): N 116.937 116.937 118.030 -1.093 RESID 151 (S): HA 5.812 5.812 5.520 0.292 RESID 151 (S): C 173.367 173.367 173.530 -0.163 RESID 151 (S): CA 56.394 56.394 57.266 -0.872 RESID 151 (S): CB 65.448 65.448 66.072 -0.624 RESID 151 (S): H 9.360 9.360 8.825 0.535 RESID 152 (V): N 126.011 126.011 125.154 0.857 RESID 152 (V): HA 5.409 5.409 4.706 0.703 RESID 152 (V): C 175.735 175.735 174.800 0.935 RESID 152 (V): CA 60.163 60.163 61.349 -1.185 RESID 152 (V): CB 35.920 35.920 34.343 1.577 RESID 152 (V): H 9.558 9.558 9.222 0.336 RESID 153 (T): N 118.998 118.998 123.211 -4.213 RESID 153 (T): HA 4.723 4.723 4.877 -0.154 RESID 153 (T): C 171.746 171.746 173.288 -1.542 RESID 153 (T): CA 61.221 61.221 61.298 -0.077 RESID 153 (T): CB 69.300 69.300 72.486 -3.186 RESID 153 (T): H 8.960 8.960 9.049 -0.089 RESID 154 (T): N 109.883 109.883 117.175 -7.292 RESID 154 (T): HA 5.636 5.636 5.361 0.275 RESID 154 (T): C 173.904 173.904 174.074 -0.170 RESID 154 (T): CA 58.391 58.391 59.702 -1.311 RESID 154 (T): CB 71.387 71.387 70.184 1.203 RESID 154 (T): H 7.940 7.940 8.597 -0.657 RESID 155 (N): N 115.138 115.138 121.167 -6.029 RESID 155 (N): HA 4.906 4.906 4.812 0.094 RESID 155 (N): C 174.994 174.994 175.059 -0.065 RESID 155 (N): CA 54.345 54.345 53.009 1.336 RESID 155 (N): CB 41.807 41.807 40.061 1.746 RESID 155 (N): H 8.938 8.938 8.391 0.547 RESID 156 (R): N 125.040 125.040 125.361 -0.321 RESID 156 (R): HA 3.957 3.957 3.992 -0.035 RESID 156 (R): C 175.870 175.870 176.163 -0.293 RESID 156 (R): CA 57.124 57.124 57.134 -0.010 RESID 156 (R): CB 27.659 27.659 28.358 -0.699 RESID 156 (R): H 9.364 9.364 8.954 0.410 RESID 157 (G): N 104.408 104.408 102.036 2.372 RESID 157 (G): C 173.563 173.563 173.911 -0.348 RESID 157 (G): CA 45.821 45.821 44.867 0.954 RESID 157 (G): H 8.862 8.862 8.460 0.402 RESID 158 (K): N 117.999 117.999 121.243 -3.244 RESID 158 (K): HA 4.960 4.960 4.520 0.440 RESID 158 (K): C 174.527 174.527 175.107 -0.580 RESID 158 (K): CA 53.722 53.722 55.256 -1.534 RESID 158 (K): CB 34.864 34.864 33.746 1.118 RESID 158 (K): H 7.718 7.718 7.825 -0.107 RESID 159 (L): N 124.332 124.332 127.593 -3.261 RESID 159 (L): HA 4.630 4.630 4.459 0.171 RESID 159 (L): C 175.337 175.337 174.937 0.400 RESID 159 (L): CA 54.238 54.238 54.314 -0.076 RESID 159 (L): CB 43.872 43.872 43.202 0.670 RESID 159 (L): H 9.006 9.006 9.150 -0.144 RESID 160 (I): N 128.619 128.619 127.748 0.871 RESID 160 (I): HA 4.729 4.729 4.555 0.174 RESID 160 (I): C 173.414 173.414 174.690 -1.276 RESID 160 (I): CA 61.233 61.233 60.402 0.831 RESID 160 (I): CB 40.184 40.184 40.980 -0.796 RESID 160 (I): H 9.129 9.129 9.010 0.119 RESID 161 (T): N 122.266 122.266 122.951 -0.685 RESID 161 (T): HA 4.797 4.797 5.285 -0.488 RESID 161 (T): C 171.903 171.903 173.300 -1.397 RESID 161 (T): CA 61.666 61.666 61.231 0.435 RESID 161 (T): CB 70.025 70.025 71.015 -0.990 RESID 161 (T): H 8.818 8.818 8.619 0.199 RESID 162 (F): N 130.742 130.742 127.437 3.305 RESID 162 (F): HA 4.790 4.790 4.678 0.112 RESID 162 (F): C 173.404 173.404 173.374 0.030 RESID 162 (F): CA 55.220 55.220 56.740 -1.520 RESID 162 (F): CB 39.740 39.740 41.313 -1.573 RESID 162 (F): H 9.219 9.219 9.132 0.087 RESID 163 (D): N 127.154 127.154 127.158 -0.004 RESID 163 (D): HA 4.956 4.956 5.542 -0.586 RESID 163 (D): C 174.933 174.933 175.054 -0.121 RESID 163 (D): CA 53.410 53.410 53.014 0.396 RESID 163 (D): CB 43.324 43.324 43.925 -0.601 RESID 163 (D): H 8.862 8.862 8.148 0.714 RESID 164 (L): N 131.658 131.658 123.953 7.705 RESID 164 (L): HA 4.595 4.595 4.807 -0.212 RESID 164 (L): C 174.511 174.511 175.484 -0.973 RESID 164 (L): CA 53.971 53.971 54.228 -0.257 RESID 164 (L): CB 43.097 43.097 45.879 -2.782 RESID 164 (L): H 8.938 8.938 9.066 -0.128 RESID 165 (S): N 114.966 114.966 115.900 -0.934 RESID 165 (S): HA 5.186 5.186 5.236 -0.050 RESID 165 (S): C 173.417 173.417 173.718 -0.301 RESID 165 (S): CA 56.600 56.600 57.310 -0.710 RESID 165 (S): CB 67.205 67.205 65.964 1.241 RESID 165 (S): H 8.995 8.995 9.030 -0.035 RESID 166 (T): N 118.620 118.620 120.179 -1.559 RESID 166 (T): HA 5.144 5.144 4.768 0.376 RESID 166 (T): C 173.151 173.151 172.863 0.288 RESID 166 (T): CA 60.362 60.362 61.525 -1.163 RESID 166 (T): CB 69.214 69.214 72.966 -3.752 RESID 166 (T): H 8.614 8.614 7.962 0.652 RESID 167 (A): N 124.595 124.595 124.628 -0.033 RESID 167 (A): HA 4.605 4.605 4.230 0.375 RESID 167 (A): C 179.460 179.460 178.025 1.435 RESID 167 (A): CA 51.556 51.556 52.726 -1.170 RESID 167 (A): CB 20.258 20.258 19.624 0.634 RESID 167 (A): H 8.107 8.107 8.662 -0.555 RESID 168 (E): N 123.906 123.906 123.575 0.331 RESID 168 (E): HA 4.498 4.498 3.743 0.755 RESID 168 (E): C 178.587 178.587 177.641 0.946 RESID 168 (E): CA 58.946 58.946 59.793 -0.847 RESID 168 (E): CB 28.707 28.707 29.406 -0.699 RESID 168 (E): H 8.471 8.471 8.950 -0.479 RESID 169 (D): N 114.005 114.005 118.831 -4.826 RESID 169 (D): HA 4.483 4.483 4.432 0.051 RESID 169 (D): C 177.260 177.260 178.282 -1.022 RESID 169 (D): CA 55.918 55.918 57.075 -1.157 RESID 169 (D): CB 40.085 40.085 40.316 -0.231 RESID 169 (D): H 8.575 8.575 8.763 -0.188 RESID 170 (R): N 118.283 118.283 119.287 -1.004 RESID 170 (R): HA 4.331 4.331 4.396 -0.065 RESID 170 (R): C 177.094 177.094 178.026 -0.932 RESID 170 (R): CA 55.836 55.836 57.152 -1.316 RESID 170 (R): CB 31.984 31.984 30.636 1.348 RESID 170 (R): H 7.663 7.663 8.002 -0.339 RESID 171 (W): N 122.336 122.336 123.302 -0.966 RESID 171 (W): HA 3.910 3.910 4.555 -0.645 RESID 171 (W): C 175.820 175.820 176.761 -0.941 RESID 171 (W): CA 60.876 60.876 61.543 -0.667 RESID 171 (W): CB 29.408 29.408 29.384 0.024 RESID 171 (W): H 7.689 7.689 8.394 -0.705 RESID 172 (D): N 114.179 114.179 116.649 -2.470 RESID 172 (D): HA 4.017 4.017 4.541 -0.524 RESID 172 (D): C 178.442 178.442 179.263 -0.821 RESID 172 (D): CA 57.503 57.503 57.329 0.174 RESID 172 (D): CB 40.164 40.164 41.013 -0.849 RESID 172 (D): H 8.690 8.690 8.135 0.555 RESID 173 (T): N 114.661 114.661 116.642 -1.981 RESID 173 (T): HA 3.990 3.990 4.134 -0.144 RESID 173 (T): C 175.985 175.985 175.878 0.107 RESID 173 (T): CA 65.585 65.585 65.674 -0.090 RESID 173 (T): CB 69.076 69.076 69.148 -0.072 RESID 173 (T): H 7.635 7.635 7.677 -0.042 RESID 174 (V): N 113.687 113.687 113.333 0.354 RESID 174 (V): HA 4.277 4.277 4.344 -0.067 RESID 174 (V): C 176.185 176.185 174.823 1.362 RESID 174 (V): CA 61.444 61.444 59.776 1.667 RESID 174 (V): CB 33.153 33.153 30.057 3.096 RESID 174 (V): H 7.447 7.447 7.959 -0.512 RESID 175 (K): N 123.084 123.084 120.520 2.564 RESID 175 (K): HA 2.844 2.844 3.676 -0.832 RESID 175 (K): C 177.321 177.321 177.899 -0.578 RESID 175 (K): CA 60.219 60.219 59.735 0.484 RESID 175 (K): CB 30.195 30.195 31.559 -1.364 RESID 175 (K): H 7.548 7.548 7.193 0.355 RESID 176 (S): N 114.046 114.046 114.838 -0.792 RESID 176 (S): HA 3.820 3.820 4.194 -0.374 RESID 176 (S): C 176.927 176.927 176.096 0.831 RESID 176 (S): CA 61.600 61.600 60.189 1.411 RESID 176 (S): CB 62.048 62.048 62.293 -0.245 RESID 176 (S): H 8.161 8.161 7.973 0.188 RESID 177 (L): N 126.125 126.125 123.680 2.445 RESID 177 (L): HA 4.173 4.173 3.838 0.335 RESID 177 (L): C 178.403 178.403 177.617 0.786 RESID 177 (L): CA 57.702 57.702 58.110 -0.408 RESID 177 (L): CB 41.076 41.076 41.258 -0.182 RESID 177 (L): H 7.587 7.587 7.245 0.342 RESID 178 (F): N 119.582 119.582 117.241 2.341 RESID 178 (F): HA 4.282 4.282 4.036 0.246 RESID 178 (F): C 177.277 177.277 177.925 -0.648 RESID 178 (F): CA 58.710 58.710 61.562 -2.852 RESID 178 (F): CB 35.540 35.540 37.501 -1.961 RESID 178 (F): H 9.067 9.067 6.701 2.366 RESID 179 (D): N 120.599 120.599 119.723 0.876 RESID 179 (D): HA 4.340 4.340 4.457 -0.117 RESID 179 (D): C 179.216 179.216 178.709 0.507 RESID 179 (D): CA 57.902 57.902 57.323 0.579 RESID 179 (D): CB 40.957 40.957 40.446 0.511 RESID 179 (D): H 8.578 8.578 7.752 0.826 RESID 180 (T): N 118.300 118.300 116.917 1.383 RESID 180 (T): HA 3.849 3.849 4.088 -0.239 RESID 180 (T): C 176.875 176.875 177.105 -0.230 RESID 180 (T): CA 66.977 66.977 66.672 0.305 RESID 180 (T): CB 68.886 68.886 68.845 0.041 RESID 180 (T): H 7.771 7.771 8.471 -0.700 RESID 181 (V): N 123.234 123.234 121.560 1.674 RESID 181 (V): HA 3.594 3.594 3.869 -0.275 RESID 181 (V): C 180.016 180.016 178.090 1.926 RESID 181 (V): CA 66.756 66.756 65.962 0.794 RESID 181 (V): CB 31.712 31.712 31.197 0.515 RESID 181 (V): H 8.831 8.831 8.545 0.286 RESID 182 (A): N 124.654 124.654 121.505 3.149 RESID 182 (A): HA 4.262 4.262 4.284 -0.022 RESID 182 (A): C 180.510 180.510 179.299 1.211 RESID 182 (A): CA 56.459 56.459 55.111 1.348 RESID 182 (A): CB 17.563 17.563 18.362 -0.799 RESID 182 (A): H 9.662 9.662 8.613 1.049 RESID 183 (S): N 112.325 112.325 111.514 0.811 RESID 183 (S): HA 4.173 4.173 4.485 -0.312 RESID 183 (S): C 173.817 173.817 175.931 -2.114 RESID 183 (S): CA 61.155 61.155 59.140 2.015 RESID 183 (S): CB 63.140 63.140 63.589 -0.449 RESID 183 (S): H 7.988 7.988 7.854 0.134 RESID 184 (S): N 117.332 117.332 116.288 1.044 RESID 184 (S): HA 4.356 4.356 4.388 -0.032 RESID 184 (S): C 174.163 174.163 175.818 -1.655 RESID 184 (S): CA 59.502 59.502 60.316 -0.814 RESID 184 (S): CB 63.416 63.416 63.552 -0.136 RESID 184 (S): H 7.766 7.766 7.735 0.031 RESID 185 (F): N 124.827 124.827 121.866 2.961 RESID 185 (F): HA 5.163 5.163 4.653 0.510 RESID 185 (F): C 174.545 174.545 174.456 0.089 RESID 185 (F): CA 57.502 57.502 57.761 -0.259 RESID 185 (F): CB 38.390 38.390 39.022 -0.632 RESID 185 (F): H 7.101 7.101 7.493 -0.392 RESID 186 (H): N 127.050 127.050 121.797 5.253 RESID 186 (H): HA 5.153 5.153 4.456 0.697 RESID 186 (H): C 172.836 172.836 173.160 -0.324 RESID 186 (H): CA 54.156 54.156 54.915 -0.759 RESID 186 (H): CB 32.003 32.003 34.140 -2.137 RESID 186 (H): H 8.645 8.645 8.672 -0.027 RESID 187 (V): N 114.268 114.268 117.087 -2.819 RESID 187 (V): HA 5.160 5.160 5.223 -0.063 RESID 187 (V): C 174.449 174.449 174.238 0.211 RESID 187 (V): CA 58.353 58.353 59.151 -0.798 RESID 187 (V): CB 33.409 33.409 34.929 -1.520 RESID 187 (V): H 7.466 7.466 7.426 0.040 N HA C CA CB H RESID 21 (L): 0.071 0.041 -0.264 -0.471 0.245 0.202 RESID 22 (G): -2.477 ----- -0.306 0.535 ----- -0.446 RESID 23 (S): -0.071 -0.051 0.029 0.086 -0.427 0.253 RESID 24 (C): -2.084 -0.178 0.190 -0.275 -0.642 -0.005 RESID 25 (G): -3.042 ----- 0.506 0.815 ----- 0.003 RESID 26 (G): 1.265 ----- -0.043 0.389 ----- 0.082 RESID 27 (V): -2.370 -0.075 -0.041 0.706 -1.654 -0.173 RESID 28 (G): -0.997 ----- -1.184 1.168 ----- 0.189 RESID 29 (I): -1.066 0.177 -0.760 -0.053 1.589 -0.521 RESID 30 (A): 5.595 -0.241 1.433 0.974 -1.607 0.669 RESID 31 (S): -0.810 -0.306 1.076 0.777 -1.093 -0.148 RESID 32 (L): 0.559 0.154 0.668 -0.337 -0.876 -0.597 RESID 33 (Q): 1.832 -0.244 -0.443 -0.867 -1.444 0.633 RESID 34 (R): 1.641 0.187 1.234 0.915 -0.082 -0.128 RESID 35 (Y): 4.486 -0.140 0.240 -0.248 0.027 0.891 RESID 36 (S): -2.162 -0.117 -0.197 -0.262 -1.082 -0.488 RESID 37 (D): 2.526 -0.307 -0.628 -0.336 -1.165 0.178 RESID 38 (T): 0.304 0.301 -0.169 -1.331 -0.390 -0.044 RESID 39 (K): 3.538 0.145 -1.349 -0.532 -0.485 0.402 RESID 40 (D): 2.431 0.201 -0.531 0.710 0.775 0.007 RESID 41 (G): 0.390 ----- -1.060 1.369 ----- -0.810 RESID 42 (Y): -4.421 -0.486 -0.037 1.368 -0.041 -0.372 RESID 43 (E): -2.331 0.378 -1.087 -0.926 0.028 0.145 RESID 44 (F): -3.354 -0.301 -0.399 -0.553 -1.391 0.225 RESID 45 (L): -2.450 0.541 -1.702 -1.198 1.213 0.743 RESID 46 (Y): -6.034 0.329 -0.930 0.150 0.369 0.647 RESID 47 (P): ----- 0.153 0.314 0.481 -0.816 ----- RESID 48 (N): 0.298 -0.073 0.005 2.182 -0.489 0.269 RESID 49 (G): 3.788 ----- 0.036 0.171 ----- -0.070 RESID 50 (W): 2.346 0.235 -1.008 0.959 -0.147 0.252 RESID 51 (I): -1.488 0.107 0.825 -0.652 1.005 0.880 RESID 52 (G): 1.722 ----- 0.373 1.185 ----- 0.527 RESID 53 (V): 1.913 -0.378 0.005 0.466 -0.900 -0.363 RESID 54 (D): 0.397 -0.126 0.767 0.262 -0.453 -0.023 RESID 55 (V): -0.756 -0.084 1.032 0.657 -0.449 -0.156 RESID 56 (K): 1.815 0.039 -0.305 0.110 -0.282 0.308 RESID 57 (G): -0.632 ----- 0.287 0.389 ----- -0.170 RESID 58 (A): 0.558 -0.104 0.115 1.015 -0.009 -0.035 RESID 59 (S): -0.055 0.256 -1.430 -0.775 0.206 -0.048 RESID 60 (P): ----- -0.067 0.120 0.462 -0.529 ----- RESID 61 (G): 0.720 ----- -0.134 0.667 ----- 0.165 RESID 62 (V): -1.221 0.494 0.247 -1.483 0.244 0.116 RESID 63 (D): 1.156 0.129 0.942 1.335 0.466 0.809 RESID 64 (V): -2.053 0.073 -1.068 0.166 0.120 -0.163 RESID 65 (V): 2.001 0.771 1.148 -0.199 2.401 0.032 RESID 66 (F): -3.355 0.096 -0.603 0.136 1.978 -0.619 RESID 67 (R): -4.901 0.004 -0.687 -0.704 1.048 0.736 RESID 68 (D): -2.426 -0.203 0.350 1.638 1.635 -0.748 RESID 69 (L): 0.057 0.012 -0.831 -0.095 1.061 -0.204 RESID 70 (I): 1.417 0.251 0.640 -1.456 1.183 0.133 RESID 71 (E): 4.994 -0.139 -0.712 -0.122 -1.902 0.892 RESID 72 (R): -2.992 -0.148 0.259 -0.276 0.166 -0.508 RESID 73 (D): -2.038 -0.050 -1.991 -1.383 0.048 -0.008 RESID 74 (E): 4.032 0.785 -0.941 0.265 1.573 0.204 RESID 75 (N): -4.005 -0.121 -1.043 0.193 -0.447 0.107 RESID 76 (L): -7.237 0.428 0.402 -0.714 -0.065 0.419 RESID 77 (S): -4.597 0.662 0.088 -0.205 1.659 -0.179 RESID 78 (V): -3.606 0.572 0.427 0.600 -0.076 0.047 RESID 79 (I): 0.090 0.110 1.256 -0.456 1.159 1.298 RESID 80 (I): 2.419 -0.097 0.882 0.517 -1.355 0.082 RESID 81 (S): 2.187 0.137 0.933 0.611 -0.478 0.083 RESID 82 (E): 0.133 -0.173 0.312 2.098 -0.368 0.257 RESID 83 (I): 1.772 -0.049 -0.963 0.655 1.072 0.470 RESID 84 (P): ----- -0.143 -0.031 0.483 -0.424 ----- RESID 85 (S): -2.169 -0.016 -0.791 -0.032 0.265 -0.179 RESID 86 (D): -0.153 -0.030 -0.376 -1.480 -0.701 0.073 RESID 87 (K): 1.121 0.147 1.007 -0.542 -1.772 -0.036 RESID 88 (T): -0.318 -0.007 -0.368 0.875 -0.301 0.459 RESID 89 (L): -1.058 -0.065 -0.138 -0.636 0.500 -0.855 RESID 90 (T): -2.684 0.195 0.807 -1.236 -0.060 0.055 RESID 91 (D): 0.671 0.098 -1.050 -0.554 0.766 -0.213 RESID 92 (L): 1.034 0.131 -0.218 -1.016 -1.337 0.090 RESID 93 (G): 2.471 ----- 1.982 -0.455 ----- 0.345 RESID 94 (T): 1.880 -0.373 -1.548 1.594 -0.711 0.632 RESID 95 (A): -0.908 -0.598 -0.127 0.187 -0.993 -0.062 RESID 96 (T): -4.395 -0.492 -1.297 -0.055 -0.122 -0.000 RESID 97 (D): 0.075 -0.204 0.917 0.699 -0.248 -0.708 RESID 98 (V): 2.091 -0.208 0.631 0.024 -0.198 -0.380 RESID 99 (G): 0.809 ----- -0.953 1.692 ----- 0.700 RESID 100 (Y): -0.469 -0.000 0.824 0.267 -1.104 0.868 RESID 101 (R): 2.447 0.062 0.043 0.575 -0.075 -0.205 RESID 102 (F): -1.106 0.194 0.544 -1.383 -0.674 -0.157 RESID 103 (M): -0.154 0.021 -0.268 -0.269 2.548 0.601 RESID 104 (K): -1.352 0.009 -1.127 0.097 -0.284 -0.148 RESID 105 (T): -2.266 -0.147 0.181 -0.559 0.387 -0.269 RESID 106 (V): 1.745 0.087 0.816 0.145 0.493 -0.482 RESID 107 (N): 1.618 0.120 1.346 0.306 0.183 0.230 RESID 108 (D): 1.491 0.159 0.415 -0.510 0.152 0.198 RESID 109 (A): 1.005 0.125 -0.573 -1.223 -0.369 0.070 RESID 110 (S): 0.674 -0.084 -0.830 0.704 0.576 -0.126 RESID 111 (Q): -2.906 0.283 -1.130 -3.030 0.257 0.027 RESID 112 (G): 1.043 ----- -0.840 -0.860 ----- -0.095 RESID 113 (D): 0.171 -0.060 -0.364 0.172 -1.571 0.548 RESID 114 (R): -2.682 0.679 1.441 -1.075 1.340 -0.247 RESID 115 (Q): -2.903 -0.007 -0.161 0.308 -1.574 0.491 RESID 116 (A): 3.851 0.155 -0.096 0.379 0.272 1.282 RESID 117 (E): 0.582 -0.016 -0.689 -0.588 0.295 0.219 RESID 118 (L): -0.619 -0.179 0.008 0.488 0.649 -0.055 RESID 119 (I): 0.069 0.338 -0.878 -1.067 0.563 0.636 RESID 120 (N): 0.099 0.119 -0.580 0.386 0.902 0.124 RESID 121 (A): 1.951 0.171 -0.324 -0.031 1.579 -0.253 RESID 122 (E): 0.444 0.071 -0.227 0.279 -0.146 0.485 RESID 123 (A): 1.332 0.096 -0.102 0.403 1.070 0.495 RESID 124 (R): 0.523 0.141 -1.705 -0.385 -1.016 0.306 RESID 125 (D): -0.903 -0.042 0.496 -0.237 1.348 -0.037 RESID 126 (E): 0.483 -0.044 -0.699 -0.135 -3.561 -0.005 RESID 127 (D): 3.799 0.022 -1.108 0.485 1.022 -0.031 RESID 128 (G): 2.919 ----- -0.056 -0.001 ----- 0.211 RESID 129 (Q): 2.807 -0.078 -0.332 -0.309 -1.449 -0.443 RESID 130 (V): 1.288 0.037 0.592 0.962 -0.714 -0.030 RESID 131 (Y): 1.530 0.134 0.488 0.213 0.651 -0.091 RESID 132 (Y): -2.204 0.750 -0.261 -1.960 -0.743 0.028 RESID 133 (T): -1.783 0.908 1.370 -0.763 0.008 0.015 RESID 134 (L): -1.445 0.521 -0.061 -1.714 -0.546 0.554 RESID 135 (E): -0.751 0.834 0.820 -0.678 -0.482 0.185 RESID 136 (Y): 3.014 -0.224 -2.223 -0.034 0.396 0.358 RESID 137 (R): -2.688 0.517 -0.765 -1.091 -1.211 -0.207 RESID 138 (V): 2.323 -0.366 -0.369 1.533 0.667 0.035 RESID 139 (L): 6.963 -0.070 1.519 0.435 -1.347 0.464 RESID 140 (V): 4.378 -0.328 0.263 1.998 -0.176 0.479 RESID 141 (G): 2.132 ----- 0.695 0.414 ----- 0.426 RESID 142 (D): -0.260 -0.116 0.542 1.177 -0.037 0.236 RESID 143 (N): 0.014 -0.105 0.516 0.354 -0.511 -0.183 RESID 144 (V): 2.514 0.062 0.438 1.327 ----- 0.368 RESID 145 (E): 1.633 0.140 0.486 -0.360 1.202 0.661 RESID 146 (R): 1.213 0.550 -1.881 -0.982 1.443 0.073 RESID 147 (H): 7.657 0.257 -0.563 -0.849 0.247 1.006 RESID 148 (D): 1.192 1.056 0.719 -0.714 -1.108 0.645 RESID 149 (L): -2.727 0.376 0.105 0.633 1.845 0.663 RESID 150 (A): -0.170 0.410 0.403 -0.930 -0.921 0.582 RESID 151 (S): -1.093 0.292 -0.163 -0.872 -0.624 0.535 RESID 152 (V): 0.857 0.703 0.935 -1.185 1.577 0.336 RESID 153 (T): -4.213 -0.154 -1.542 -0.077 -3.186 -0.089 RESID 154 (T): -7.292 0.275 -0.170 -1.311 1.203 -0.657 RESID 155 (N): -6.029 0.094 -0.065 1.336 1.746 0.547 RESID 156 (R): -0.321 -0.035 -0.293 -0.010 -0.699 0.410 RESID 157 (G): 2.372 ----- -0.348 0.954 ----- 0.402 RESID 158 (K): -3.244 0.440 -0.580 -1.534 1.118 -0.107 RESID 159 (L): -3.261 0.171 0.400 -0.076 0.670 -0.144 RESID 160 (I): 0.871 0.174 -1.276 0.831 -0.796 0.119 RESID 161 (T): -0.685 -0.488 -1.397 0.435 -0.990 0.199 RESID 162 (F): 3.305 0.112 0.030 -1.520 -1.573 0.087 RESID 163 (D): -0.004 -0.586 -0.121 0.396 -0.601 0.714 RESID 164 (L): 7.705 -0.212 -0.973 -0.257 -2.782 -0.128 RESID 165 (S): -0.934 -0.050 -0.301 -0.710 1.241 -0.035 RESID 166 (T): -1.559 0.376 0.288 -1.163 -3.752 0.652 RESID 167 (A): -0.033 0.375 1.435 -1.170 0.634 -0.555 RESID 168 (E): 0.331 0.755 0.946 -0.847 -0.699 -0.479 RESID 169 (D): -4.826 0.051 -1.022 -1.157 -0.231 -0.188 RESID 170 (R): -1.004 -0.065 -0.932 -1.316 1.348 -0.339 RESID 171 (W): -0.966 -0.645 -0.941 -0.667 0.024 -0.705 RESID 172 (D): -2.470 -0.524 -0.821 0.174 -0.849 0.555 RESID 173 (T): -1.981 -0.144 0.107 -0.090 -0.072 -0.042 RESID 174 (V): 0.354 -0.067 1.362 1.667 3.096 -0.512 RESID 175 (K): 2.564 -0.832 -0.578 0.484 -1.364 0.355 RESID 176 (S): -0.792 -0.374 0.831 1.411 -0.245 0.188 RESID 177 (L): 2.445 0.335 0.786 -0.408 -0.182 0.342 RESID 178 (F): 2.341 0.246 -0.648 -2.852 -1.961 2.366 RESID 179 (D): 0.876 -0.117 0.507 0.579 0.511 0.826 RESID 180 (T): 1.383 -0.239 -0.230 0.305 0.041 -0.700 RESID 181 (V): 1.674 -0.275 1.926 0.794 0.515 0.286 RESID 182 (A): 3.149 -0.022 1.211 1.348 -0.799 1.049 RESID 183 (S): 0.811 -0.312 -2.114 2.015 -0.449 0.134 RESID 184 (S): 1.044 -0.032 -1.655 -0.814 -0.136 0.031 RESID 185 (F): 2.961 0.510 0.089 -0.259 -0.632 -0.392 RESID 186 (H): 5.253 0.697 -0.324 -0.759 -2.137 -0.027 RESID 187 (V): -2.819 -0.063 0.211 -0.798 -1.520 0.040 DATA CS_STAT_INFO N RMS: 2.615 ppm Count: 164 Average Difference: -0.099 +/- 2.621 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 183 Average Difference: -0.071 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.843 ppm Count: 168 Average Difference: 0.093 +/- 0.840 ppm DATA CS_STAT_INFO CA RMS: 0.920 ppm Count: 168 Average Difference: 0.022 +/- 0.923 ppm DATA CS_STAT_INFO CB RMS: 1.123 ppm Count: 152 Average Difference: 0.116 +/- 1.121 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 164 Average Difference: -0.133 +/- 0.455 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 20 (P): HA 4.472 4.472 4.366 0.106 RESID 20 (P): C 177.006 177.006 176.299 0.707 RESID 20 (P): CA 63.040 63.040 63.266 -0.226 RESID 20 (P): CB 32.064 32.064 31.823 0.241 RESID 21 (L): N 122.423 122.423 120.161 2.262 RESID 21 (L): HA 4.341 4.341 4.301 0.040 RESID 21 (L): C 177.928 177.928 177.606 0.322 RESID 21 (L): CA 55.318 55.318 54.957 0.361 RESID 21 (L): CB 42.266 42.266 41.968 0.298 RESID 21 (L): H 8.551 8.551 7.478 1.073 RESID 22 (G): N 109.759 109.759 111.070 -1.311 RESID 22 (G): C 174.309 174.309 173.187 1.122 RESID 22 (G): CA 45.230 45.230 44.313 0.917 RESID 22 (G): H 8.423 8.423 8.119 0.304 RESID 23 (S): N 115.538 115.538 115.361 0.177 RESID 23 (S): HA 4.488 4.488 4.656 -0.168 RESID 23 (S): C 174.841 174.841 174.066 0.775 RESID 23 (S): CA 58.329 58.329 57.548 0.781 RESID 23 (S): CB 63.957 63.957 64.535 -0.578 RESID 23 (S): H 8.233 8.233 8.275 -0.042 RESID 24 (C): N 120.699 120.699 125.601 -4.902 RESID 24 (C): HA 4.542 4.542 4.670 -0.128 RESID 24 (C): C 175.079 175.079 176.222 -1.143 RESID 24 (C): CA 58.717 58.717 59.506 -0.789 RESID 24 (C): CB 27.969 27.969 27.204 0.765 RESID 24 (C): H 8.493 8.493 8.816 -0.323 RESID 25 (G): N 110.895 110.895 114.650 -3.755 RESID 25 (G): C 174.402 174.402 174.359 0.043 RESID 25 (G): CA 45.478 45.478 45.248 0.230 RESID 25 (G): H 8.449 8.449 8.651 -0.202 RESID 26 (G): N 108.733 108.733 108.331 0.402 RESID 26 (G): C 174.113 174.113 175.453 -1.340 RESID 26 (G): CA 45.180 45.180 44.928 0.252 RESID 26 (G): H 8.236 8.236 8.335 -0.099 RESID 27 (V): N 118.903 118.903 120.910 -2.007 RESID 27 (V): HA 4.124 4.124 3.821 0.303 RESID 27 (V): C 176.630 176.630 175.733 0.897 RESID 27 (V): CA 62.385 62.385 63.798 -1.413 RESID 27 (V): CB 32.521 32.521 31.861 0.660 RESID 27 (V): H 8.019 8.019 8.057 -0.038 RESID 28 (G): N 112.317 112.317 106.474 5.843 RESID 28 (G): C 174.378 174.378 174.703 -0.325 RESID 28 (G): CA 45.346 45.346 44.591 0.755 RESID 28 (G): H 8.483 8.483 7.736 0.747 RESID 29 (I): N 119.788 119.788 117.354 2.434 RESID 29 (I): HA 4.081 4.081 4.094 -0.013 RESID 29 (I): C 176.168 176.168 175.442 0.726 RESID 29 (I): CA 61.412 61.412 61.711 -0.299 RESID 29 (I): CB 38.557 38.557 37.014 1.543 RESID 29 (I): H 7.948 7.948 8.095 -0.147 RESID 30 (A): N 126.009 126.009 123.082 2.927 RESID 30 (A): HA 4.288 4.288 4.511 -0.223 RESID 30 (A): C 177.504 177.504 176.465 1.039 RESID 30 (A): CA 52.865 52.865 51.111 1.754 RESID 30 (A): CB 18.966 18.966 20.761 -1.795 RESID 30 (A): H 8.247 8.247 7.551 0.696 RESID 31 (S): N 113.949 113.949 115.277 -1.328 RESID 31 (S): HA 4.392 4.392 4.281 0.111 RESID 31 (S): C 173.644 173.644 173.701 -0.057 RESID 31 (S): CA 58.329 58.329 58.630 -0.302 RESID 31 (S): CB 63.609 63.609 63.863 -0.254 RESID 31 (S): H 8.045 8.045 8.324 -0.279 RESID 32 (L): N 122.240 122.240 121.128 1.112 RESID 32 (L): HA 4.545 4.545 4.180 0.365 RESID 32 (L): C 176.001 176.001 176.279 -0.278 RESID 32 (L): CA 53.877 53.877 53.868 0.009 RESID 32 (L): CB 44.245 44.245 42.937 1.308 RESID 32 (L): H 7.749 7.749 8.148 -0.399 RESID 33 (Q): N 120.685 120.685 120.298 0.387 RESID 33 (Q): HA 4.382 4.382 4.527 -0.145 RESID 33 (Q): C 172.944 172.944 174.068 -1.124 RESID 33 (Q): CA 53.461 53.461 53.857 -0.396 RESID 33 (Q): CB 30.743 30.743 30.652 0.091 RESID 33 (Q): H 8.780 8.780 8.394 0.386 RESID 34 (R): N 120.341 120.341 119.266 1.075 RESID 34 (R): HA 4.904 4.904 4.844 0.060 RESID 34 (R): C 175.846 175.846 174.567 1.279 RESID 34 (R): CA 55.701 55.701 55.017 0.684 RESID 34 (R): CB 32.742 32.742 33.025 -0.283 RESID 34 (R): H 8.274 8.274 8.319 -0.045 RESID 35 (Y): N 128.733 128.733 124.683 4.050 RESID 35 (Y): HA 4.558 4.558 4.809 -0.251 RESID 35 (Y): C 173.307 173.307 173.146 0.161 RESID 35 (Y): CA 57.733 57.733 57.979 -0.246 RESID 35 (Y): CB 41.583 41.583 42.272 -0.689 RESID 35 (Y): H 9.104 9.104 8.433 0.671 RESID 36 (S): N 119.150 119.150 120.236 -1.086 RESID 36 (S): HA 4.786 4.786 4.992 -0.206 RESID 36 (S): C 172.002 172.002 172.399 -0.397 RESID 36 (S): CA 56.341 56.341 56.490 -0.149 RESID 36 (S): CB 65.327 65.327 66.585 -1.258 RESID 36 (S): H 7.398 7.398 7.719 -0.321 RESID 37 (D): N 124.935 124.935 121.164 3.771 RESID 37 (D): HA 4.671 4.671 4.933 -0.262 RESID 37 (D): C 176.089 176.089 176.741 -0.652 RESID 37 (D): CA 52.809 52.809 53.444 -0.635 RESID 37 (D): CB 42.465 42.465 44.202 -1.737 RESID 37 (D): H 8.607 8.607 8.318 0.289 RESID 38 (T): N 117.032 117.032 116.862 0.170 RESID 38 (T): HA 4.316 4.316 3.980 0.336 RESID 38 (T): C 175.794 175.794 175.723 0.071 RESID 38 (T): CA 63.123 63.123 63.833 -0.710 RESID 38 (T): CB 68.905 68.905 69.090 -0.185 RESID 38 (T): H 8.470 8.470 8.480 -0.010 RESID 39 (K): N 124.893 124.893 121.106 3.787 RESID 39 (K): HA 4.189 4.189 4.035 0.154 RESID 39 (K): C 177.678 177.678 177.445 0.233 RESID 39 (K): CA 58.795 58.795 58.930 -0.135 RESID 39 (K): CB 31.668 31.668 32.261 -0.593 RESID 39 (K): H 8.201 8.201 7.786 0.415 RESID 40 (D): N 118.183 118.183 115.562 2.621 RESID 40 (D): HA 4.821 4.821 4.554 0.267 RESID 40 (D): C 176.752 176.752 176.797 -0.045 RESID 40 (D): CA 54.879 54.879 54.079 0.800 RESID 40 (D): CB 41.869 41.869 40.673 1.196 RESID 40 (D): H 8.480 8.480 8.280 0.200 RESID 41 (G): N 108.978 108.978 107.718 1.260 RESID 41 (G): C 172.396 172.396 173.316 -0.920 RESID 41 (G): CA 47.116 47.116 45.665 1.451 RESID 41 (G): H 7.421 7.421 8.154 -0.733 RESID 42 (Y): N 112.046 112.046 116.095 -4.049 RESID 42 (Y): HA 5.394 5.394 5.680 -0.286 RESID 42 (Y): C 173.028 173.028 172.932 0.096 RESID 42 (Y): CA 55.832 55.832 54.392 1.440 RESID 42 (Y): CB 41.854 41.854 41.699 0.155 RESID 42 (Y): H 7.506 7.506 7.806 -0.300 RESID 43 (E): N 117.470 117.470 120.243 -2.773 RESID 43 (E): HA 5.468 5.468 5.097 0.371 RESID 43 (E): C 173.311 173.311 174.432 -1.121 RESID 43 (E): CA 54.231 54.231 55.363 -1.132 RESID 43 (E): CB 33.625 33.625 33.612 0.013 RESID 43 (E): H 8.934 8.934 8.652 0.282 RESID 44 (F): N 112.795 112.795 117.684 -4.889 RESID 44 (F): HA 4.842 4.842 5.278 -0.436 RESID 44 (F): C 172.776 172.776 172.950 -0.174 RESID 44 (F): CA 56.616 56.616 56.297 0.319 RESID 44 (F): CB 40.449 40.449 42.200 -1.751 RESID 44 (F): H 8.532 8.532 8.580 -0.048 RESID 45 (L): N 119.784 119.784 123.848 -4.064 RESID 45 (L): HA 5.520 5.520 4.983 0.537 RESID 45 (L): C 174.965 174.965 175.524 -0.559 RESID 45 (L): CA 52.774 52.774 54.090 -1.316 RESID 45 (L): CB 44.650 44.650 44.068 0.583 RESID 45 (L): H 9.241 9.241 8.639 0.602 RESID 46 (Y): N 113.008 113.008 121.820 -8.812 RESID 46 (Y): HA 4.913 4.913 4.991 -0.078 RESID 46 (Y): C 171.354 171.354 172.272 -0.918 RESID 46 (Y): CA 54.757 54.757 53.977 0.780 RESID 46 (Y): CB 38.147 38.147 39.563 -1.416 RESID 46 (Y): H 8.951 8.951 8.592 0.359 RESID 47 (P): HA 4.007 4.007 4.136 -0.129 RESID 47 (P): C 176.165 176.165 176.317 -0.152 RESID 47 (P): CA 63.318 63.318 61.713 1.605 RESID 47 (P): CB 31.340 31.340 32.867 -1.527 RESID 48 (N): N 119.923 119.923 118.350 1.573 RESID 48 (N): HA 4.263 4.263 4.456 -0.193 RESID 48 (N): C 176.347 176.347 176.472 -0.125 RESID 48 (N): CA 55.201 55.201 54.314 0.887 RESID 48 (N): CB 38.588 38.588 38.483 0.105 RESID 48 (N): H 8.163 8.163 7.786 0.377 RESID 49 (G): N 111.442 111.442 106.922 4.520 RESID 49 (G): C 174.985 174.985 174.253 0.732 RESID 49 (G): CA 45.392 45.392 45.322 0.070 RESID 49 (G): H 8.702 8.702 8.757 -0.055 RESID 50 (W): N 122.100 122.100 121.001 1.099 RESID 50 (W): HA 5.342 5.342 5.421 -0.079 RESID 50 (W): C 176.370 176.370 177.455 -1.085 RESID 50 (W): CA 57.293 57.293 56.252 1.041 RESID 50 (W): CB 30.104 30.104 30.254 -0.150 RESID 50 (W): H 8.008 8.008 7.550 0.458 RESID 51 (I): N 117.163 117.163 118.837 -1.674 RESID 51 (I): HA 4.955 4.955 4.753 0.203 RESID 51 (I): C 175.549 175.549 174.769 0.780 RESID 51 (I): CA 59.228 59.228 59.570 -0.342 RESID 51 (I): CB 42.089 42.089 41.408 0.681 RESID 51 (I): H 9.249 9.249 8.933 0.316 RESID 52 (G): N 111.812 111.812 110.485 1.327 RESID 52 (G): C 173.956 173.956 173.785 0.171 RESID 52 (G): CA 45.404 45.404 43.606 1.798 RESID 52 (G): H 8.787 8.787 8.201 0.586 RESID 53 (V): N 122.174 122.174 124.750 -2.576 RESID 53 (V): HA 4.144 4.144 4.152 -0.008 RESID 53 (V): C 174.921 174.921 175.432 -0.511 RESID 53 (V): CA 60.657 60.657 61.223 -0.566 RESID 53 (V): CB 34.040 34.040 33.988 0.052 RESID 53 (V): H 7.763 7.763 8.760 -0.997 RESID 54 (D): N 125.424 125.424 126.556 -1.132 RESID 54 (D): HA 4.589 4.589 4.686 -0.097 RESID 54 (D): C 176.890 176.890 176.049 0.841 RESID 54 (D): CA 54.450 54.450 54.773 -0.323 RESID 54 (D): CB 41.173 41.173 41.424 -0.251 RESID 54 (D): H 8.425 8.425 8.629 -0.204 RESID 55 (V): N 120.335 120.335 117.769 2.566 RESID 55 (V): HA 4.168 4.168 4.351 -0.183 RESID 55 (V): C 176.785 176.785 175.018 1.767 RESID 55 (V): CA 61.919 61.919 61.324 0.595 RESID 55 (V): CB 31.790 31.790 32.601 -0.811 RESID 55 (V): H 8.215 8.215 8.185 0.029 RESID 56 (K): N 124.881 124.881 121.412 3.469 RESID 56 (K): HA 4.202 4.202 4.385 -0.183 RESID 56 (K): C 177.828 177.828 177.402 0.426 RESID 56 (K): CA 58.003 58.003 57.124 0.879 RESID 56 (K): CB 31.637 31.637 32.277 -0.640 RESID 56 (K): H 8.331 8.331 8.017 0.314 RESID 57 (G): N 111.152 111.152 111.922 -0.770 RESID 57 (G): C 174.253 174.253 174.050 0.203 RESID 57 (G): CA 45.360 45.360 44.577 0.783 RESID 57 (G): H 8.651 8.651 8.937 -0.286 RESID 58 (A): N 123.085 123.085 123.007 0.078 RESID 58 (A): HA 4.383 4.383 4.409 -0.026 RESID 58 (A): C 177.125 177.125 176.607 0.518 RESID 58 (A): CA 52.354 52.354 51.193 1.161 RESID 58 (A): CB 19.617 19.617 19.957 -0.340 RESID 58 (A): H 7.839 7.839 7.527 0.312 RESID 59 (S): N 115.088 115.088 116.690 -1.602 RESID 59 (S): HA 4.688 4.688 4.313 0.375 RESID 59 (S): C 171.885 171.885 172.957 -1.072 RESID 59 (S): CA 56.951 56.951 58.012 -1.061 RESID 59 (S): CB 63.123 63.123 62.489 0.635 RESID 59 (S): H 8.186 8.186 8.368 -0.182 RESID 60 (P): HA 4.349 4.349 4.185 0.164 RESID 60 (P): C 177.660 177.660 177.739 -0.079 RESID 60 (P): CA 64.225 64.225 64.306 -0.081 RESID 60 (P): CB 31.541 31.541 31.831 -0.290 RESID 61 (G): N 111.997 111.997 110.025 1.972 RESID 61 (G): C 174.070 174.070 174.180 -0.110 RESID 61 (G): CA 45.614 45.614 44.865 0.749 RESID 61 (G): H 8.730 8.730 8.455 0.275 RESID 62 (V): N 120.539 120.539 122.247 -1.708 RESID 62 (V): HA 4.277 4.277 3.692 0.585 RESID 62 (V): C 175.277 175.277 174.591 0.686 RESID 62 (V): CA 62.927 62.927 64.521 -1.594 RESID 62 (V): CB 31.555 31.555 31.777 -0.222 RESID 62 (V): H 7.573 7.573 7.733 -0.160 RESID 63 (D): N 128.619 128.619 127.313 1.306 RESID 63 (D): HA 4.907 4.907 4.726 0.181 RESID 63 (D): C 176.177 176.177 175.437 0.740 RESID 63 (D): CA 55.855 55.855 55.112 0.743 RESID 63 (D): CB 44.275 44.275 43.073 1.202 RESID 63 (D): H 9.084 9.084 8.641 0.443 RESID 64 (V): N 115.687 115.687 116.644 -0.957 RESID 64 (V): HA 4.310 4.310 4.331 -0.021 RESID 64 (V): C 172.853 172.853 173.852 -0.999 RESID 64 (V): CA 61.171 61.171 60.674 0.497 RESID 64 (V): CB 35.908 35.908 36.106 -0.198 RESID 64 (V): H 7.314 7.314 7.449 -0.135 RESID 65 (V): N 124.933 124.933 122.324 2.609 RESID 65 (V): HA 5.056 5.056 4.511 0.545 RESID 65 (V): C 175.266 175.266 174.416 0.850 RESID 65 (V): CA 61.082 61.082 61.214 -0.132 RESID 65 (V): CB 36.667 36.667 34.432 2.235 RESID 65 (V): H 8.146 8.146 8.033 0.113 RESID 66 (F): N 122.916 122.916 125.901 -2.985 RESID 66 (F): HA 5.491 5.491 5.543 -0.052 RESID 66 (F): C 174.371 174.371 174.406 -0.035 RESID 66 (F): CA 56.529 56.529 56.022 0.507 RESID 66 (F): CB 44.159 44.159 42.483 1.676 RESID 66 (F): H 8.469 8.469 8.794 -0.325 RESID 67 (R): N 116.381 116.381 121.883 -5.502 RESID 67 (R): HA 4.505 4.505 4.587 -0.082 RESID 67 (R): C 173.455 173.455 173.909 -0.454 RESID 67 (R): CA 53.834 53.834 54.733 -0.899 RESID 67 (R): CB 34.898 34.898 34.608 0.290 RESID 67 (R): H 9.271 9.271 8.929 0.342 RESID 68 (D): N 121.066 121.066 126.259 -5.193 RESID 68 (D): HA 4.051 4.051 4.726 -0.675 RESID 68 (D): C 176.670 176.670 176.485 0.185 RESID 68 (D): CA 54.616 54.616 52.857 1.759 RESID 68 (D): CB 42.901 42.901 41.687 1.214 RESID 68 (D): H 7.165 7.165 7.890 -0.725 RESID 69 (L): N 124.078 124.078 125.161 -1.083 RESID 69 (L): HA 4.025 4.025 4.065 -0.040 RESID 69 (L): C 177.463 177.463 178.703 -1.240 RESID 69 (L): CA 57.408 57.408 57.541 -0.133 RESID 69 (L): CB 43.149 43.149 42.137 1.012 RESID 69 (L): H 8.314 8.314 8.127 0.187 RESID 70 (I): N 118.341 118.341 116.695 1.646 RESID 70 (I): HA 4.073 4.073 3.915 0.158 RESID 70 (I): C 177.093 177.093 177.062 0.031 RESID 70 (I): CA 61.858 61.858 63.203 -1.345 RESID 70 (I): CB 38.620 38.620 37.662 0.958 RESID 70 (I): H 8.178 8.178 7.766 0.412 RESID 71 (E): N 122.254 122.254 117.579 4.675 RESID 71 (E): HA 4.384 4.384 4.524 -0.140 RESID 71 (E): C 176.084 176.084 176.457 -0.373 RESID 71 (E): CA 54.808 54.808 55.117 -0.309 RESID 71 (E): CB 28.758 28.758 30.009 -1.251 RESID 71 (E): H 8.974 8.974 8.560 0.414 RESID 72 (R): N 121.414 121.414 122.646 -1.232 RESID 72 (R): HA 3.982 3.982 4.124 -0.142 RESID 72 (R): C 176.478 176.478 176.640 -0.162 RESID 72 (R): CA 58.240 58.240 59.086 -0.846 RESID 72 (R): CB 29.964 29.964 30.381 -0.417 RESID 72 (R): H 8.052 8.052 8.521 -0.469 RESID 73 (D): N 117.425 117.425 117.029 0.396 RESID 73 (D): HA 4.451 4.451 4.497 -0.046 RESID 73 (D): C 173.783 173.783 176.413 -2.630 RESID 73 (D): CA 55.074 55.074 55.989 -0.915 RESID 73 (D): CB 40.742 40.742 40.605 0.137 RESID 73 (D): H 8.455 8.455 8.399 0.056 RESID 74 (E): N 124.050 124.050 120.535 3.515 RESID 74 (E): HA 5.499 5.499 4.608 0.891 RESID 74 (E): C 174.110 174.110 175.315 -1.205 RESID 74 (E): CA 56.478 56.478 56.544 -0.066 RESID 74 (E): CB 32.446 32.446 30.482 1.964 RESID 74 (E): H 7.773 7.773 7.571 0.202 RESID 75 (N): N 119.794 119.794 122.678 -2.884 RESID 75 (N): HA 4.763 4.763 5.122 -0.359 RESID 75 (N): C 171.893 171.893 173.241 -1.348 RESID 75 (N): CA 52.963 52.963 52.627 0.336 RESID 75 (N): CB 42.369 42.369 43.426 -1.057 RESID 75 (N): H 8.891 8.891 9.067 -0.176 RESID 76 (L): N 116.438 116.438 115.181 1.257 RESID 76 (L): HA 5.341 5.341 5.294 0.047 RESID 76 (L): C 174.630 174.630 174.456 0.174 RESID 76 (L): CA 52.828 52.828 54.655 -1.827 RESID 76 (L): CB 45.879 45.879 45.701 0.178 RESID 76 (L): H 9.166 9.166 8.249 0.917 RESID 77 (S): N 114.543 114.543 115.045 -0.502 RESID 77 (S): HA 5.432 5.432 5.073 0.359 RESID 77 (S): C 172.602 172.602 172.734 -0.132 RESID 77 (S): CA 56.593 56.593 57.228 -0.636 RESID 77 (S): CB 66.720 66.720 65.941 0.779 RESID 77 (S): H 8.352 8.352 8.936 -0.584 RESID 78 (V): N 122.017 122.017 120.884 1.133 RESID 78 (V): HA 4.969 4.969 4.964 0.005 RESID 78 (V): C 174.861 174.861 174.507 0.354 RESID 78 (V): CA 61.184 61.184 59.724 1.460 RESID 78 (V): CB 33.312 33.312 32.928 0.384 RESID 78 (V): H 8.306 8.306 8.560 -0.254 RESID 79 (I): N 128.458 128.458 125.657 2.801 RESID 79 (I): HA 4.721 4.721 4.725 -0.004 RESID 79 (I): C 175.639 175.639 174.945 0.694 RESID 79 (I): CA 60.244 60.244 60.147 0.097 RESID 79 (I): CB 41.286 41.286 40.059 1.227 RESID 79 (I): H 9.193 9.193 7.786 1.407 RESID 80 (I): N 129.957 129.957 128.169 1.788 RESID 80 (I): HA 5.042 5.042 5.123 -0.081 RESID 80 (I): C 175.727 175.727 175.156 0.571 RESID 80 (I): CA 60.158 60.158 59.751 0.407 RESID 80 (I): CB 39.777 39.777 40.099 -0.322 RESID 80 (I): H 9.140 9.140 8.897 0.243 RESID 81 (S): N 122.084 122.084 122.181 -0.097 RESID 81 (S): HA 4.878 4.878 4.784 0.094 RESID 81 (S): C 172.933 172.933 172.503 0.430 RESID 81 (S): CA 56.689 56.689 56.428 0.261 RESID 81 (S): CB 65.862 65.862 66.583 -0.721 RESID 81 (S): H 9.079 9.079 8.780 0.299 RESID 82 (E): N 121.983 121.983 122.330 -0.347 RESID 82 (E): HA 4.592 4.592 4.628 -0.036 RESID 82 (E): C 176.501 176.501 176.271 0.230 RESID 82 (E): CA 56.841 56.841 55.304 1.537 RESID 82 (E): CB 30.510 30.510 31.321 -0.811 RESID 82 (E): H 8.664 8.664 8.566 0.098 RESID 83 (I): N 121.194 121.194 122.243 -1.049 RESID 83 (I): HA 4.577 4.577 4.565 0.012 RESID 83 (I): C 173.233 173.233 173.999 -0.766 RESID 83 (I): CA 58.798 58.798 58.032 0.766 RESID 83 (I): CB 39.488 39.488 38.263 1.225 RESID 83 (I): H 8.271 8.271 8.428 -0.157 RESID 84 (P): HA 4.451 4.451 4.682 -0.231 RESID 84 (P): C 177.697 177.697 177.634 0.063 RESID 84 (P): CA 63.197 63.197 62.361 0.836 RESID 84 (P): CB 32.065 32.065 32.895 -0.831 RESID 85 (S): N 116.018 116.018 118.411 -2.393 RESID 85 (S): HA 4.149 4.149 4.183 -0.034 RESID 85 (S): C 174.387 174.387 174.843 -0.456 RESID 85 (S): CA 60.348 60.348 60.417 -0.069 RESID 85 (S): CB 63.402 63.402 63.090 0.312 RESID 85 (S): H 8.465 8.465 8.636 -0.171 RESID 86 (D): N 118.568 118.568 117.702 0.866 RESID 86 (D): HA 4.558 4.558 4.508 0.050 RESID 86 (D): C 175.732 175.732 176.220 -0.488 RESID 86 (D): CA 53.810 53.810 55.185 -1.375 RESID 86 (D): CB 40.218 40.218 40.570 -0.352 RESID 86 (D): H 8.531 8.531 8.426 0.105 RESID 87 (K): N 119.225 119.225 118.381 0.844 RESID 87 (K): HA 4.682 4.682 4.736 -0.054 RESID 87 (K): C 175.814 175.814 175.037 0.777 RESID 87 (K): CA 54.861 54.861 55.265 -0.404 RESID 87 (K): CB 33.706 33.706 35.525 -1.819 RESID 87 (K): H 7.653 7.653 7.436 0.217 RESID 88 (T): N 113.175 113.175 114.909 -1.734 RESID 88 (T): HA 4.529 4.529 4.538 -0.009 RESID 88 (T): C 175.278 175.278 175.528 -0.250 RESID 88 (T): CA 60.699 60.699 60.076 0.623 RESID 88 (T): CB 70.710 70.710 70.582 0.128 RESID 88 (T): H 8.608 8.608 7.963 0.645 RESID 89 (L): N 121.978 121.978 122.863 -0.885 RESID 89 (L): HA 3.937 3.937 3.975 -0.038 RESID 89 (L): C 177.698 177.698 177.633 0.065 RESID 89 (L): CA 57.764 57.764 58.256 -0.492 RESID 89 (L): CB 42.495 42.495 41.667 0.828 RESID 89 (L): H 7.998 7.998 8.568 -0.570 RESID 90 (T): N 106.680 106.680 108.663 -1.983 RESID 90 (T): HA 4.221 4.221 4.079 0.142 RESID 90 (T): C 176.248 176.248 175.242 1.006 RESID 90 (T): CA 63.648 63.648 64.915 -1.267 RESID 90 (T): CB 68.620 68.620 68.626 -0.006 RESID 90 (T): H 7.798 7.798 7.889 -0.091 RESID 91 (D): N 120.626 120.626 120.291 0.335 RESID 91 (D): HA 4.610 4.610 4.546 0.064 RESID 91 (D): C 177.133 177.133 178.022 -0.889 RESID 91 (D): CA 55.601 55.601 55.894 -0.292 RESID 91 (D): CB 41.673 41.673 40.723 0.950 RESID 91 (D): H 7.805 7.805 8.091 -0.286 RESID 92 (L): N 120.238 120.238 119.769 0.469 RESID 92 (L): HA 4.221 4.221 4.050 0.171 RESID 92 (L): C 176.907 176.907 177.309 -0.402 RESID 92 (L): CA 55.643 55.643 56.602 -0.959 RESID 92 (L): CB 41.324 41.324 42.683 -1.359 RESID 92 (L): H 8.182 8.182 8.132 0.050 RESID 93 (G): N 105.772 105.772 103.195 2.577 RESID 93 (G): C 173.853 173.853 171.911 1.942 RESID 93 (G): CA 44.028 44.028 44.617 -0.589 RESID 93 (G): H 7.713 7.713 7.398 0.315 RESID 94 (T): N 111.354 111.354 109.604 1.750 RESID 94 (T): HA 4.426 4.426 4.799 -0.373 RESID 94 (T): C 174.396 174.396 176.008 -1.612 RESID 94 (T): CA 61.220 61.220 60.184 1.036 RESID 94 (T): CB 71.400 71.400 71.805 -0.405 RESID 94 (T): H 8.842 8.842 8.195 0.647 RESID 95 (A): N 122.586 122.586 123.646 -1.060 RESID 95 (A): HA 3.326 3.326 3.845 -0.519 RESID 95 (A): C 179.120 179.120 179.266 -0.146 RESID 95 (A): CA 55.624 55.624 55.577 0.047 RESID 95 (A): CB 16.979 16.979 18.029 -1.050 RESID 95 (A): H 8.861 8.861 8.853 0.008 RESID 96 (T): N 110.298 110.298 114.945 -4.647 RESID 96 (T): HA 3.479 3.479 3.919 -0.440 RESID 96 (T): C 175.297 175.297 176.580 -1.283 RESID 96 (T): CA 66.314 66.314 66.238 0.076 RESID 96 (T): CB 68.335 68.335 68.566 -0.231 RESID 96 (T): H 7.757 7.757 7.761 -0.004 RESID 97 (D): N 122.829 122.829 122.363 0.466 RESID 97 (D): HA 4.412 4.412 4.605 -0.193 RESID 97 (D): C 179.693 179.693 178.636 1.057 RESID 97 (D): CA 57.994 57.994 57.361 0.633 RESID 97 (D): CB 40.531 40.531 40.804 -0.273 RESID 97 (D): H 7.448 7.448 8.167 -0.719 RESID 98 (V): N 121.175 121.175 119.478 1.697 RESID 98 (V): HA 3.482 3.482 3.795 -0.313 RESID 98 (V): C 178.667 178.667 178.048 0.619 RESID 98 (V): CA 66.557 66.557 66.726 -0.169 RESID 98 (V): CB 31.508 31.508 31.599 -0.090 RESID 98 (V): H 8.390 8.390 8.706 -0.316 RESID 99 (G): N 108.920 108.920 108.223 0.697 RESID 99 (G): C 175.133 175.133 176.172 -1.039 RESID 99 (G): CA 49.050 49.050 47.445 1.605 RESID 99 (G): H 8.630 8.630 7.978 0.652 RESID 100 (Y): N 121.598 121.598 122.115 -0.517 RESID 100 (Y): HA 4.328 4.328 4.340 -0.012 RESID 100 (Y): C 179.383 179.383 178.555 0.828 RESID 100 (Y): CA 61.739 61.739 61.474 0.265 RESID 100 (Y): CB 37.099 37.099 38.254 -1.155 RESID 100 (Y): H 8.880 8.880 7.890 0.990 RESID 101 (R): N 121.436 121.436 118.878 2.558 RESID 101 (R): HA 4.087 4.087 4.021 0.066 RESID 101 (R): C 178.906 178.906 178.715 0.191 RESID 101 (R): CA 59.547 59.547 58.755 0.792 RESID 101 (R): CB 29.623 29.623 29.633 -0.010 RESID 101 (R): H 8.102 8.102 8.323 -0.221 RESID 102 (F): N 121.581 121.581 122.359 -0.778 RESID 102 (F): HA 4.387 4.387 4.243 0.144 RESID 102 (F): C 177.731 177.731 177.092 0.639 RESID 102 (F): CA 60.006 60.006 61.295 -1.289 RESID 102 (F): CB 38.241 38.241 38.893 -0.652 RESID 102 (F): H 8.511 8.511 8.726 -0.215 RESID 103 (M): N 117.909 117.909 117.722 0.187 RESID 103 (M): HA 3.850 3.850 3.858 -0.008 RESID 103 (M): C 178.063 178.063 178.442 -0.379 RESID 103 (M): CA 57.352 57.352 57.765 -0.413 RESID 103 (M): CB 33.654 33.654 31.159 2.495 RESID 103 (M): H 8.350 8.350 7.715 0.635 RESID 104 (K): N 118.874 118.874 119.888 -1.014 RESID 104 (K): HA 4.004 4.004 4.057 -0.053 RESID 104 (K): C 177.910 177.910 179.215 -1.305 RESID 104 (K): CA 59.448 59.448 59.528 -0.080 RESID 104 (K): CB 31.685 31.685 31.881 -0.196 RESID 104 (K): H 7.578 7.578 7.771 -0.193 RESID 105 (T): N 114.567 114.567 117.554 -2.987 RESID 105 (T): HA 3.949 3.949 4.126 -0.177 RESID 105 (T): C 176.912 176.912 176.271 0.641 RESID 105 (T): CA 66.108 66.108 66.332 -0.224 RESID 105 (T): CB 68.909 68.909 68.699 0.210 RESID 105 (T): H 7.667 7.667 7.932 -0.265 RESID 106 (V): N 122.160 122.160 119.834 2.326 RESID 106 (V): HA 3.491 3.491 3.520 -0.029 RESID 106 (V): C 178.950 178.950 177.734 1.216 RESID 106 (V): CA 65.824 65.824 65.864 -0.040 RESID 106 (V): CB 31.509 31.509 31.180 0.329 RESID 106 (V): H 7.600 7.600 7.792 -0.192 RESID 107 (N): N 120.741 120.741 119.649 1.092 RESID 107 (N): HA 4.490 4.490 4.519 -0.029 RESID 107 (N): C 178.483 178.483 177.986 0.497 RESID 107 (N): CA 55.942 55.942 55.098 0.844 RESID 107 (N): CB 37.890 37.890 37.639 0.251 RESID 107 (N): H 8.501 8.501 8.281 0.220 RESID 108 (D): N 121.211 121.211 120.482 0.729 RESID 108 (D): HA 4.480 4.480 4.330 0.150 RESID 108 (D): C 177.598 177.598 177.180 0.418 RESID 108 (D): CA 56.367 56.367 57.105 -0.738 RESID 108 (D): CB 40.242 40.242 40.129 0.113 RESID 108 (D): H 8.824 8.824 8.716 0.108 RESID 109 (A): N 121.181 121.181 119.611 1.570 RESID 109 (A): HA 4.392 4.392 4.504 -0.112 RESID 109 (A): C 177.936 177.936 178.763 -0.827 RESID 109 (A): CA 52.692 52.692 53.061 -0.369 RESID 109 (A): CB 18.889 18.889 20.081 -1.192 RESID 109 (A): H 7.507 7.507 7.421 0.086 RESID 110 (S): N 113.785 113.785 114.185 -0.400 RESID 110 (S): HA 4.537 4.537 4.271 0.266 RESID 110 (S): C 174.252 174.252 175.416 -1.164 RESID 110 (S): CA 58.565 58.565 59.219 -0.654 RESID 110 (S): CB 64.795 64.795 63.678 1.117 RESID 110 (S): H 7.611 7.611 7.929 -0.318 RESID 111 (Q): N 119.994 119.994 122.031 -2.037 RESID 111 (Q): HA 4.423 4.423 4.097 0.326 RESID 111 (Q): C 176.441 176.441 177.686 -1.245 RESID 111 (Q): CA 55.792 55.792 58.126 -2.334 RESID 111 (Q): CB 28.843 28.843 28.590 0.253 RESID 111 (Q): H 8.414 8.414 8.249 0.165 RESID 112 (G): N 107.948 107.948 107.392 0.556 RESID 112 (G): C 174.406 174.406 175.227 -0.821 RESID 112 (G): CA 45.942 45.942 47.012 -1.070 RESID 112 (G): H 8.467 8.467 8.297 0.170 RESID 113 (D): N 119.500 119.500 119.480 0.020 RESID 113 (D): HA 4.556 4.556 4.645 -0.089 RESID 113 (D): C 175.438 175.438 176.375 -0.937 RESID 113 (D): CA 54.680 54.680 54.603 0.077 RESID 113 (D): CB 40.194 40.194 41.432 -1.238 RESID 113 (D): H 8.423 8.423 8.007 0.416 RESID 114 (R): N 118.992 118.992 120.577 -1.585 RESID 114 (R): HA 5.061 5.061 4.826 0.235 RESID 114 (R): C 175.699 175.699 175.068 0.631 RESID 114 (R): CA 55.043 55.043 56.021 -0.978 RESID 114 (R): CB 32.640 32.640 31.345 1.295 RESID 114 (R): H 7.507 7.507 7.673 -0.166 RESID 115 (Q): N 121.149 121.149 120.238 0.911 RESID 115 (Q): HA 4.669 4.669 4.712 -0.043 RESID 115 (Q): C 173.696 173.696 174.218 -0.522 RESID 115 (Q): CA 54.557 54.557 54.441 0.116 RESID 115 (Q): CB 32.073 32.073 33.598 -1.525 RESID 115 (Q): H 8.814 8.814 8.728 0.086 RESID 116 (A): N 129.789 129.789 126.120 3.669 RESID 116 (A): HA 5.316 5.316 5.363 -0.047 RESID 116 (A): C 176.503 176.503 176.290 0.213 RESID 116 (A): CA 50.814 50.814 50.270 0.544 RESID 116 (A): CB 21.042 21.042 20.871 0.171 RESID 116 (A): H 9.836 9.836 8.590 1.246 RESID 117 (E): N 122.780 122.780 123.478 -0.698 RESID 117 (E): HA 4.603 4.603 4.636 -0.033 RESID 117 (E): C 174.361 174.361 174.958 -0.597 RESID 117 (E): CA 54.320 54.320 54.686 -0.366 RESID 117 (E): CB 33.312 33.312 33.292 0.020 RESID 117 (E): H 9.252 9.252 8.561 0.691 RESID 118 (L): N 127.043 127.043 128.911 -1.868 RESID 118 (L): HA 4.307 4.307 4.397 -0.090 RESID 118 (L): C 176.338 176.338 176.348 -0.010 RESID 118 (L): CA 55.522 55.522 55.087 0.435 RESID 118 (L): CB 42.641 42.641 41.915 0.726 RESID 118 (L): H 8.765 8.765 8.785 -0.020 RESID 119 (I): N 128.101 128.101 127.556 0.545 RESID 119 (I): HA 4.096 4.096 3.789 0.307 RESID 119 (I): C 175.634 175.634 176.534 -0.900 RESID 119 (I): CA 62.403 62.403 63.193 -0.790 RESID 119 (I): CB 39.058 39.058 38.458 0.600 RESID 119 (I): H 9.244 9.244 8.518 0.726 RESID 120 (N): N 114.715 114.715 114.893 -0.178 RESID 120 (N): HA 4.955 4.955 4.777 0.178 RESID 120 (N): C 172.326 172.326 172.758 -0.432 RESID 120 (N): CA 53.373 53.373 53.016 0.357 RESID 120 (N): CB 42.887 42.887 41.635 1.252 RESID 120 (N): H 7.989 7.989 7.849 0.140 RESID 121 (A): N 125.011 125.011 123.074 1.937 RESID 121 (A): HA 5.457 5.457 5.140 0.317 RESID 121 (A): C 175.068 175.068 175.371 -0.303 RESID 121 (A): CA 51.359 51.359 51.230 0.129 RESID 121 (A): CB 22.409 22.409 21.109 1.300 RESID 121 (A): H 8.182 8.182 8.388 -0.206 RESID 122 (E): N 121.148 121.148 120.517 0.631 RESID 122 (E): HA 4.695 4.695 4.711 -0.016 RESID 122 (E): C 173.666 173.666 174.014 -0.348 RESID 122 (E): CA 55.093 55.093 54.453 0.640 RESID 122 (E): CB 34.510 34.510 34.501 0.009 RESID 122 (E): H 8.817 8.817 8.227 0.590 RESID 123 (A): N 124.441 124.441 122.348 2.093 RESID 123 (A): HA 5.527 5.527 5.315 0.212 RESID 123 (A): C 176.479 176.479 176.516 -0.037 RESID 123 (A): CA 51.131 51.131 50.864 0.267 RESID 123 (A): CB 22.851 22.851 21.977 0.874 RESID 123 (A): H 8.860 8.860 8.356 0.504 RESID 124 (R): N 120.892 120.892 119.580 1.312 RESID 124 (R): HA 4.823 4.823 4.742 0.081 RESID 124 (R): C 172.820 172.820 174.564 -1.744 RESID 124 (R): CA 54.772 54.772 54.496 0.276 RESID 124 (R): CB 33.270 33.270 34.467 -1.197 RESID 124 (R): H 9.209 9.209 9.072 0.137 RESID 125 (D): N 122.706 122.706 123.289 -0.583 RESID 125 (D): HA 5.239 5.239 5.780 -0.541 RESID 125 (D): C 176.097 176.097 175.773 0.324 RESID 125 (D): CA 52.944 52.944 53.258 -0.314 RESID 125 (D): CB 43.138 43.138 42.201 0.937 RESID 125 (D): H 8.633 8.633 8.642 -0.009 RESID 126 (E): N 126.120 126.120 123.497 2.623 RESID 126 (E): HA 4.705 4.705 4.692 0.013 RESID 126 (E): C 175.768 175.768 176.463 -0.695 RESID 126 (E): CA 55.017 55.017 55.016 0.001 RESID 126 (E): CB 30.424 30.424 33.475 -3.051 RESID 126 (E): H 9.152 9.152 9.415 -0.263 RESID 127 (D): N 126.277 126.277 123.199 3.078 RESID 127 (D): HA 4.354 4.354 4.384 -0.030 RESID 127 (D): C 175.414 175.414 176.717 -1.303 RESID 127 (D): CA 55.390 55.390 54.893 0.497 RESID 127 (D): CB 40.242 40.242 40.239 0.003 RESID 127 (D): H 9.067 9.067 8.974 0.093 RESID 128 (G): N 106.859 106.859 103.895 2.964 RESID 128 (G): C 173.761 173.761 174.262 -0.501 RESID 128 (G): CA 45.242 45.242 45.096 0.146 RESID 128 (G): H 9.008 9.008 8.210 0.798 RESID 129 (Q): N 123.033 123.033 119.859 3.174 RESID 129 (Q): HA 4.383 4.383 4.535 -0.152 RESID 129 (Q): C 173.901 173.901 174.516 -0.615 RESID 129 (Q): CA 53.936 53.936 54.757 -0.821 RESID 129 (Q): CB 29.183 29.183 30.847 -1.664 RESID 129 (Q): H 7.825 7.825 8.121 -0.296 RESID 130 (V): N 128.263 128.263 121.903 6.360 RESID 130 (V): HA 4.872 4.872 4.946 -0.074 RESID 130 (V): C 175.591 175.591 174.591 1.000 RESID 130 (V): CA 62.103 62.103 61.434 0.670 RESID 130 (V): CB 32.373 32.373 33.014 -0.641 RESID 130 (V): H 8.330 8.330 8.647 -0.317 RESID 131 (Y): N 126.702 126.702 125.172 1.530 RESID 131 (Y): HA 5.050 5.050 5.041 0.009 RESID 131 (Y): C 175.477 175.477 174.967 0.510 RESID 131 (Y): CA 56.423 56.423 56.077 0.346 RESID 131 (Y): CB 41.489 41.489 40.340 1.149 RESID 131 (Y): H 9.136 9.136 9.481 -0.345 RESID 132 (Y): N 121.626 121.626 124.172 -2.546 RESID 132 (Y): HA 5.830 5.830 5.133 0.697 RESID 132 (Y): C 175.368 175.368 175.518 -0.150 RESID 132 (Y): CA 54.068 54.068 55.912 -1.844 RESID 132 (Y): CB 39.317 39.317 40.123 -0.806 RESID 132 (Y): H 9.577 9.577 9.635 -0.058 RESID 133 (T): N 120.018 120.018 121.834 -1.816 RESID 133 (T): HA 5.486 5.486 4.613 0.873 RESID 133 (T): C 174.327 174.327 172.825 1.502 RESID 133 (T): CA 61.648 61.648 62.155 -0.507 RESID 133 (T): CB 69.622 69.622 69.875 -0.253 RESID 133 (T): H 9.351 9.351 9.267 0.084 RESID 134 (L): N 127.249 127.249 128.837 -1.588 RESID 134 (L): HA 5.295 5.295 4.749 0.546 RESID 134 (L): C 174.347 174.347 174.420 -0.073 RESID 134 (L): CA 52.628 52.628 54.213 -1.585 RESID 134 (L): CB 44.535 44.535 44.431 0.103 RESID 134 (L): H 10.010 10.010 9.488 0.522 RESID 135 (E): N 124.969 124.969 126.231 -1.262 RESID 135 (E): HA 5.578 5.578 4.719 0.859 RESID 135 (E): C 175.635 175.635 174.854 0.781 RESID 135 (E): CA 54.139 54.139 54.871 -0.732 RESID 135 (E): CB 32.163 32.163 32.350 -0.187 RESID 135 (E): H 9.109 9.109 8.464 0.645 RESID 136 (Y): N 125.868 125.868 122.905 2.963 RESID 136 (Y): HA 5.275 5.275 5.523 -0.248 RESID 136 (Y): C 170.317 170.317 172.674 -2.357 RESID 136 (Y): CA 56.011 56.011 55.870 0.141 RESID 136 (Y): CB 42.516 42.516 42.049 0.467 RESID 136 (Y): H 8.973 8.973 8.475 0.498 RESID 137 (R): N 115.256 115.256 116.930 -1.674 RESID 137 (R): HA 5.077 5.077 4.728 0.349 RESID 137 (R): C 173.643 173.643 174.485 -0.842 RESID 137 (R): CA 53.123 53.123 54.204 -1.081 RESID 137 (R): CB 33.185 33.185 34.170 -0.985 RESID 137 (R): H 8.920 8.920 8.745 0.175 RESID 138 (V): N 119.767 119.767 121.216 -1.449 RESID 138 (V): HA 4.786 4.786 4.877 -0.091 RESID 138 (V): C 174.355 174.355 174.568 -0.213 RESID 138 (V): CA 61.783 61.783 61.219 0.564 RESID 138 (V): CB 34.162 34.162 33.021 1.141 RESID 138 (V): H 8.430 8.430 8.820 -0.390 RESID 139 (L): N 129.915 129.915 128.476 1.439 RESID 139 (L): HA 5.085 5.085 4.980 0.105 RESID 139 (L): C 176.376 176.376 175.941 0.435 RESID 139 (L): CA 54.659 54.659 54.050 0.609 RESID 139 (L): CB 44.122 44.122 44.865 -0.743 RESID 139 (L): H 9.333 9.333 9.289 0.044 RESID 140 (V): N 120.956 120.956 118.893 2.063 RESID 140 (V): HA 4.375 4.375 4.511 -0.136 RESID 140 (V): C 177.264 177.264 176.669 0.595 RESID 140 (V): CA 61.468 61.468 60.007 1.461 RESID 140 (V): CB 32.874 32.874 29.937 2.937 RESID 140 (V): H 8.655 8.655 8.599 0.056 RESID 141 (G): N 119.059 119.059 118.209 0.850 RESID 141 (G): C 174.482 174.482 174.306 0.176 RESID 141 (G): CA 47.168 47.168 46.368 0.799 RESID 141 (G): H 8.940 8.940 8.112 0.828 RESID 142 (D): N 124.652 124.652 125.243 -0.591 RESID 142 (D): HA 4.634 4.634 4.883 -0.249 RESID 142 (D): C 175.588 175.588 175.052 0.536 RESID 142 (D): CA 54.390 54.390 53.633 0.757 RESID 142 (D): CB 41.264 41.264 41.408 -0.144 RESID 142 (D): H 8.722 8.722 8.616 0.106 RESID 143 (N): N 118.203 118.203 118.429 -0.226 RESID 143 (N): HA 4.927 4.927 4.976 -0.049 RESID 143 (N): C 174.095 174.095 173.739 0.356 RESID 143 (N): CA 52.406 52.406 51.999 0.407 RESID 143 (N): CB 41.063 41.063 41.202 -0.139 RESID 143 (N): H 8.023 8.023 7.594 0.429 RESID 144 (V): N 123.424 123.424 122.961 0.463 RESID 144 (V): HA 4.080 4.080 3.892 0.188 RESID 144 (V): C 175.767 175.767 175.417 0.350 RESID 144 (V): CA 63.309 63.309 63.116 0.193 RESID 144 (V): H 8.857 8.857 8.726 0.131 RESID 145 (E): N 130.709 130.709 129.188 1.521 RESID 145 (E): HA 4.405 4.405 4.172 0.233 RESID 145 (E): C 176.522 176.522 176.220 0.302 RESID 145 (E): CA 57.964 57.964 58.567 -0.603 RESID 145 (E): CB 32.355 32.355 31.028 1.327 RESID 145 (E): H 9.487 9.487 9.286 0.201 RESID 146 (R): N 113.222 113.222 112.674 0.548 RESID 146 (R): HA 5.061 5.061 4.509 0.552 RESID 146 (R): C 172.055 172.055 173.807 -1.752 RESID 146 (R): CA 54.381 54.381 55.188 -0.807 RESID 146 (R): CB 32.991 32.991 31.859 1.132 RESID 146 (R): H 7.657 7.657 7.630 0.027 RESID 147 (H): N 125.158 125.158 117.802 7.356 RESID 147 (H): HA 4.632 4.632 4.395 0.237 RESID 147 (H): C 172.407 172.407 172.989 -0.582 RESID 147 (H): CA 54.196 54.196 54.907 -0.712 RESID 147 (H): CB 31.936 31.936 31.495 0.441 RESID 147 (H): H 9.295 9.295 8.246 1.049 RESID 148 (D): N 122.383 122.383 122.481 -0.098 RESID 148 (D): HA 6.127 6.127 5.193 0.934 RESID 148 (D): C 174.350 174.350 173.727 0.623 RESID 148 (D): CA 51.947 51.947 52.560 -0.613 RESID 148 (D): CB 42.968 42.968 43.793 -0.825 RESID 148 (D): H 8.879 8.879 8.153 0.726 RESID 149 (L): N 121.444 121.444 123.607 -2.163 RESID 149 (L): HA 5.289 5.289 4.871 0.418 RESID 149 (L): C 174.289 174.289 174.207 0.082 RESID 149 (L): CA 53.858 53.858 52.809 1.048 RESID 149 (L): CB 47.868 47.868 45.837 2.031 RESID 149 (L): H 8.916 8.916 8.354 0.562 RESID 150 (A): N 128.498 128.498 128.268 0.230 RESID 150 (A): HA 6.030 6.030 5.318 0.712 RESID 150 (A): C 176.044 176.044 175.383 0.661 RESID 150 (A): CA 49.401 49.401 50.731 -1.330 RESID 150 (A): CB 21.823 21.823 22.736 -0.913 RESID 150 (A): H 9.920 9.920 9.242 0.677 RESID 151 (S): N 116.937 116.937 118.491 -1.554 RESID 151 (S): HA 5.812 5.812 5.563 0.249 RESID 151 (S): C 173.367 173.367 173.633 -0.266 RESID 151 (S): CA 56.394 56.394 55.847 0.547 RESID 151 (S): CB 65.448 65.448 64.779 0.669 RESID 151 (S): H 9.360 9.360 8.212 1.148 RESID 152 (V): N 126.011 126.011 129.700 -3.689 RESID 152 (V): HA 5.409 5.409 5.011 0.398 RESID 152 (V): C 175.735 175.735 175.195 0.540 RESID 152 (V): CA 60.163 60.163 60.893 -0.730 RESID 152 (V): CB 35.920 35.920 33.473 2.447 RESID 152 (V): H 9.558 9.558 9.321 0.237 RESID 153 (T): N 118.998 118.998 123.595 -4.597 RESID 153 (T): HA 4.723 4.723 4.904 -0.181 RESID 153 (T): C 171.746 171.746 173.904 -2.158 RESID 153 (T): CA 61.221 61.221 61.492 -0.271 RESID 153 (T): CB 69.300 69.300 72.803 -3.503 RESID 153 (T): H 8.960 8.960 9.165 -0.205 RESID 154 (T): N 109.883 109.883 117.485 -7.602 RESID 154 (T): HA 5.636 5.636 5.090 0.546 RESID 154 (T): C 173.904 173.904 174.548 -0.644 RESID 154 (T): CA 58.391 58.391 59.843 -1.452 RESID 154 (T): CB 71.387 71.387 70.019 1.368 RESID 154 (T): H 7.940 7.940 8.336 -0.396 RESID 155 (N): N 115.138 115.138 121.273 -6.135 RESID 155 (N): HA 4.906 4.906 4.685 0.221 RESID 155 (N): C 174.994 174.994 174.652 0.342 RESID 155 (N): CA 54.345 54.345 53.262 1.083 RESID 155 (N): CB 41.807 41.807 39.432 2.375 RESID 155 (N): H 8.938 8.938 8.669 0.269 RESID 156 (R): N 125.040 125.040 122.734 2.306 RESID 156 (R): HA 3.957 3.957 3.972 -0.015 RESID 156 (R): C 175.870 175.870 176.279 -0.409 RESID 156 (R): CA 57.124 57.124 56.788 0.335 RESID 156 (R): CB 27.659 27.659 28.096 -0.437 RESID 156 (R): H 9.364 9.364 8.759 0.605 RESID 157 (G): N 104.408 104.408 102.318 2.090 RESID 157 (G): C 173.563 173.563 173.561 0.002 RESID 157 (G): CA 45.821 45.821 44.927 0.894 RESID 157 (G): H 8.862 8.862 8.528 0.334 RESID 158 (K): N 117.999 117.999 121.044 -3.045 RESID 158 (K): HA 4.960 4.960 4.764 0.196 RESID 158 (K): C 174.527 174.527 175.095 -0.568 RESID 158 (K): CA 53.722 53.722 55.121 -1.399 RESID 158 (K): CB 34.864 34.864 34.467 0.397 RESID 158 (K): H 7.718 7.718 7.643 0.075 RESID 159 (L): N 124.332 124.332 125.635 -1.303 RESID 159 (L): HA 4.630 4.630 4.456 0.174 RESID 159 (L): C 175.337 175.337 175.165 0.172 RESID 159 (L): CA 54.238 54.238 54.178 0.060 RESID 159 (L): CB 43.872 43.872 43.487 0.385 RESID 159 (L): H 9.006 9.006 9.132 -0.126 RESID 160 (I): N 128.619 128.619 126.820 1.799 RESID 160 (I): HA 4.729 4.729 4.779 -0.050 RESID 160 (I): C 173.414 173.414 174.923 -1.509 RESID 160 (I): CA 61.233 61.233 60.329 0.904 RESID 160 (I): CB 40.184 40.184 40.819 -0.635 RESID 160 (I): H 9.129 9.129 8.918 0.211 RESID 161 (T): N 122.266 122.266 122.931 -0.665 RESID 161 (T): HA 4.797 4.797 5.335 -0.538 RESID 161 (T): C 171.903 171.903 173.256 -1.353 RESID 161 (T): CA 61.666 61.666 60.623 1.043 RESID 161 (T): CB 70.025 70.025 71.535 -1.510 RESID 161 (T): H 8.818 8.818 8.368 0.450 RESID 162 (F): N 130.742 130.742 126.740 4.002 RESID 162 (F): HA 4.790 4.790 4.766 0.024 RESID 162 (F): C 173.404 173.404 173.556 -0.152 RESID 162 (F): CA 55.220 55.220 55.457 -0.237 RESID 162 (F): CB 39.740 39.740 40.820 -1.080 RESID 162 (F): H 9.219 9.219 8.791 0.428 RESID 163 (D): N 127.154 127.154 128.421 -1.267 RESID 163 (D): HA 4.956 4.956 5.417 -0.461 RESID 163 (D): C 174.933 174.933 174.973 -0.040 RESID 163 (D): CA 53.410 53.410 53.600 -0.190 RESID 163 (D): CB 43.324 43.324 42.984 0.340 RESID 163 (D): H 8.862 8.862 8.683 0.179 RESID 164 (L): N 131.658 131.658 127.938 3.720 RESID 164 (L): HA 4.595 4.595 5.082 -0.487 RESID 164 (L): C 174.511 174.511 175.311 -0.800 RESID 164 (L): CA 53.971 53.971 54.186 -0.215 RESID 164 (L): CB 43.097 43.097 45.441 -2.344 RESID 164 (L): H 8.938 8.938 8.926 0.012 RESID 165 (S): N 114.966 114.966 117.540 -2.574 RESID 165 (S): HA 5.186 5.186 5.238 -0.052 RESID 165 (S): C 173.417 173.417 172.952 0.465 RESID 165 (S): CA 56.600 56.600 56.938 -0.338 RESID 165 (S): CB 67.205 67.205 65.001 2.204 RESID 165 (S): H 8.995 8.995 9.288 -0.293 RESID 166 (T): N 118.620 118.620 121.711 -3.091 RESID 166 (T): HA 5.144 5.144 4.907 0.237 RESID 166 (T): C 173.151 173.151 172.830 0.321 RESID 166 (T): CA 60.362 60.362 61.709 -1.347 RESID 166 (T): CB 69.214 69.214 73.275 -4.061 RESID 166 (T): H 8.614 8.614 7.904 0.710 RESID 167 (A): N 124.595 124.595 124.834 -0.239 RESID 167 (A): HA 4.605 4.605 4.179 0.426 RESID 167 (A): C 179.460 179.460 178.063 1.397 RESID 167 (A): CA 51.556 51.556 52.918 -1.362 RESID 167 (A): CB 20.258 20.258 19.539 0.719 RESID 167 (A): H 8.107 8.107 8.709 -0.602 RESID 168 (E): N 123.906 123.906 123.401 0.505 RESID 168 (E): HA 4.498 4.498 3.728 0.770 RESID 168 (E): C 178.587 178.587 177.633 0.954 RESID 168 (E): CA 58.946 58.946 59.720 -0.774 RESID 168 (E): CB 28.707 28.707 29.419 -0.712 RESID 168 (E): H 8.471 8.471 8.900 -0.429 RESID 169 (D): N 114.005 114.005 118.986 -4.981 RESID 169 (D): HA 4.483 4.483 4.434 0.049 RESID 169 (D): C 177.260 177.260 177.891 -0.631 RESID 169 (D): CA 55.918 55.918 56.551 -0.633 RESID 169 (D): CB 40.085 40.085 40.614 -0.528 RESID 169 (D): H 8.575 8.575 8.720 -0.145 RESID 170 (R): N 118.283 118.283 118.305 -0.022 RESID 170 (R): HA 4.331 4.331 4.389 -0.058 RESID 170 (R): C 177.094 177.094 177.897 -0.803 RESID 170 (R): CA 55.836 55.836 56.977 -1.141 RESID 170 (R): CB 31.984 31.984 30.532 1.452 RESID 170 (R): H 7.663 7.663 7.943 -0.280 RESID 171 (W): N 122.336 122.336 123.122 -0.786 RESID 171 (W): HA 3.910 3.910 4.566 -0.656 RESID 171 (W): C 175.820 175.820 176.405 -0.585 RESID 171 (W): CA 60.876 60.876 61.572 -0.696 RESID 171 (W): CB 29.408 29.408 29.272 0.136 RESID 171 (W): H 7.689 7.689 8.359 -0.670 RESID 172 (D): N 114.179 114.179 116.593 -2.414 RESID 172 (D): HA 4.017 4.017 4.581 -0.564 RESID 172 (D): C 178.442 178.442 179.372 -0.930 RESID 172 (D): CA 57.503 57.503 56.985 0.518 RESID 172 (D): CB 40.164 40.164 40.751 -0.586 RESID 172 (D): H 8.690 8.690 8.118 0.572 RESID 173 (T): N 114.661 114.661 115.959 -1.298 RESID 173 (T): HA 3.990 3.990 4.142 -0.152 RESID 173 (T): C 175.985 175.985 176.052 -0.067 RESID 173 (T): CA 65.585 65.585 65.478 0.107 RESID 173 (T): CB 69.076 69.076 69.278 -0.202 RESID 173 (T): H 7.635 7.635 7.903 -0.268 RESID 174 (V): N 113.687 113.687 113.257 0.430 RESID 174 (V): HA 4.277 4.277 4.372 -0.095 RESID 174 (V): C 176.185 176.185 175.202 0.983 RESID 174 (V): CA 61.444 61.444 60.235 1.209 RESID 174 (V): CB 33.153 33.153 31.353 1.800 RESID 174 (V): H 7.447 7.447 7.828 -0.381 RESID 175 (K): N 123.084 123.084 121.040 2.044 RESID 175 (K): HA 2.844 2.844 3.488 -0.644 RESID 175 (K): C 177.321 177.321 177.801 -0.480 RESID 175 (K): CA 60.219 60.219 59.728 0.491 RESID 175 (K): CB 30.195 30.195 31.808 -1.613 RESID 175 (K): H 7.548 7.548 7.070 0.478 RESID 176 (S): N 114.046 114.046 115.828 -1.782 RESID 176 (S): HA 3.820 3.820 4.177 -0.357 RESID 176 (S): C 176.927 176.927 176.203 0.724 RESID 176 (S): CA 61.600 61.600 60.867 0.733 RESID 176 (S): CB 62.048 62.048 62.627 -0.579 RESID 176 (S): H 8.161 8.161 8.231 -0.070 RESID 177 (L): N 126.125 126.125 123.266 2.859 RESID 177 (L): HA 4.173 4.173 3.765 0.408 RESID 177 (L): C 178.403 178.403 177.941 0.462 RESID 177 (L): CA 57.702 57.702 57.723 -0.021 RESID 177 (L): CB 41.076 41.076 41.268 -0.192 RESID 177 (L): H 7.587 7.587 6.866 0.721 RESID 178 (F): N 119.582 119.582 117.475 2.107 RESID 178 (F): HA 4.282 4.282 3.899 0.383 RESID 178 (F): C 177.277 177.277 177.703 -0.426 RESID 178 (F): CA 58.710 58.710 61.754 -3.044 RESID 178 (F): CB 35.540 35.540 37.498 -1.958 RESID 178 (F): H 9.067 9.067 6.736 2.331 RESID 179 (D): N 120.599 120.599 119.763 0.836 RESID 179 (D): HA 4.340 4.340 4.438 -0.098 RESID 179 (D): C 179.216 179.216 178.902 0.314 RESID 179 (D): CA 57.902 57.902 57.482 0.420 RESID 179 (D): CB 40.957 40.957 40.098 0.859 RESID 179 (D): H 8.578 8.578 7.652 0.926 RESID 180 (T): N 118.300 118.300 118.308 -0.008 RESID 180 (T): HA 3.849 3.849 4.099 -0.250 RESID 180 (T): C 176.875 176.875 176.722 0.153 RESID 180 (T): CA 66.977 66.977 66.577 0.400 RESID 180 (T): CB 68.886 68.886 68.784 0.102 RESID 180 (T): H 7.771 7.771 8.456 -0.685 RESID 181 (V): N 123.234 123.234 121.692 1.542 RESID 181 (V): HA 3.594 3.594 3.581 0.013 RESID 181 (V): C 180.016 180.016 177.478 2.538 RESID 181 (V): CA 66.756 66.756 66.771 -0.015 RESID 181 (V): CB 31.712 31.712 31.042 0.670 RESID 181 (V): H 8.831 8.831 8.263 0.568 RESID 182 (A): N 124.654 124.654 121.458 3.196 RESID 182 (A): HA 4.262 4.262 3.510 0.752 RESID 182 (A): C 180.510 180.510 179.040 1.470 RESID 182 (A): CA 56.459 56.459 54.807 1.652 RESID 182 (A): CB 17.563 17.563 18.426 -0.863 RESID 182 (A): H 9.662 9.662 8.084 1.578 RESID 183 (S): N 112.325 112.325 113.219 -0.894 RESID 183 (S): HA 4.173 4.173 4.501 -0.328 RESID 183 (S): C 173.817 173.817 176.444 -2.627 RESID 183 (S): CA 61.155 61.155 60.391 0.764 RESID 183 (S): CB 63.140 63.140 63.571 -0.431 RESID 183 (S): H 7.988 7.988 8.072 -0.084 RESID 184 (S): N 117.332 117.332 117.571 -0.239 RESID 184 (S): HA 4.356 4.356 4.422 -0.066 RESID 184 (S): C 174.163 174.163 175.551 -1.388 RESID 184 (S): CA 59.502 59.502 59.958 -0.456 RESID 184 (S): CB 63.416 63.416 63.774 -0.358 RESID 184 (S): H 7.766 7.766 8.062 -0.296 RESID 185 (F): N 124.827 124.827 121.095 3.732 RESID 185 (F): HA 5.163 5.163 4.843 0.320 RESID 185 (F): C 174.545 174.545 175.018 -0.473 RESID 185 (F): CA 57.502 57.502 58.300 -0.798 RESID 185 (F): CB 38.390 38.390 39.739 -1.349 RESID 185 (F): H 7.101 7.101 7.960 -0.859 RESID 186 (H): N 127.050 127.050 120.828 6.222 RESID 186 (H): HA 5.153 5.153 4.613 0.540 RESID 186 (H): C 172.836 172.836 172.893 -0.057 RESID 186 (H): CA 54.156 54.156 54.238 -0.082 RESID 186 (H): CB 32.003 32.003 33.770 -1.766 RESID 186 (H): H 8.645 8.645 8.747 -0.102 RESID 187 (V): N 114.268 114.268 118.915 -4.647 RESID 187 (V): HA 5.160 5.160 4.946 0.214 RESID 187 (V): C 174.449 174.449 173.980 0.469 RESID 187 (V): CA 58.353 58.353 59.062 -0.709 RESID 187 (V): CB 33.409 33.409 34.572 -1.163 RESID 187 (V): H 7.466 7.466 8.454 -0.988 N HA C CA CB H RESID 21 (L): 2.262 0.040 0.322 0.361 0.298 1.073 RESID 22 (G): -1.311 ----- 1.122 0.917 ----- 0.304 RESID 23 (S): 0.177 -0.168 0.775 0.781 -0.578 -0.042 RESID 24 (C): -4.902 -0.128 -1.143 -0.789 0.765 -0.323 RESID 25 (G): -3.755 ----- 0.043 0.230 ----- -0.202 RESID 26 (G): 0.402 ----- -1.340 0.252 ----- -0.099 RESID 27 (V): -2.007 0.303 0.897 -1.413 0.660 -0.038 RESID 28 (G): 5.843 ----- -0.325 0.755 ----- 0.747 RESID 29 (I): 2.434 -0.013 0.726 -0.299 1.543 -0.147 RESID 30 (A): 2.927 -0.223 1.039 1.754 -1.795 0.696 RESID 31 (S): -1.328 0.111 -0.057 -0.302 -0.254 -0.279 RESID 32 (L): 1.112 0.365 -0.278 0.009 1.308 -0.399 RESID 33 (Q): 0.387 -0.145 -1.124 -0.396 0.091 0.386 RESID 34 (R): 1.075 0.060 1.279 0.684 -0.283 -0.045 RESID 35 (Y): 4.050 -0.251 0.161 -0.246 -0.689 0.671 RESID 36 (S): -1.086 -0.206 -0.397 -0.149 -1.258 -0.321 RESID 37 (D): 3.771 -0.262 -0.652 -0.635 -1.737 0.289 RESID 38 (T): 0.170 0.336 0.071 -0.710 -0.185 -0.010 RESID 39 (K): 3.787 0.154 0.233 -0.135 -0.593 0.415 RESID 40 (D): 2.621 0.267 -0.045 0.800 1.196 0.200 RESID 41 (G): 1.260 ----- -0.920 1.451 ----- -0.733 RESID 42 (Y): -4.049 -0.286 0.096 1.440 0.155 -0.300 RESID 43 (E): -2.773 0.371 -1.121 -1.132 0.013 0.282 RESID 44 (F): -4.889 -0.436 -0.174 0.319 -1.751 -0.048 RESID 45 (L): -4.064 0.537 -0.559 -1.316 0.583 0.602 RESID 46 (Y): -8.812 -0.078 -0.918 0.780 -1.416 0.359 RESID 47 (P): ----- -0.129 -0.152 1.605 -1.527 ----- RESID 48 (N): 1.573 -0.193 -0.125 0.887 0.105 0.377 RESID 49 (G): 4.520 ----- 0.732 0.070 ----- -0.055 RESID 50 (W): 1.099 -0.079 -1.085 1.041 -0.150 0.458 RESID 51 (I): -1.674 0.203 0.780 -0.342 0.681 0.316 RESID 52 (G): 1.327 ----- 0.171 1.798 ----- 0.586 RESID 53 (V): -2.576 -0.008 -0.511 -0.566 0.052 -0.997 RESID 54 (D): -1.132 -0.097 0.841 -0.323 -0.251 -0.204 RESID 55 (V): 2.566 -0.183 1.767 0.595 -0.811 0.029 RESID 56 (K): 3.469 -0.183 0.426 0.879 -0.640 0.314 RESID 57 (G): -0.770 ----- 0.203 0.783 ----- -0.286 RESID 58 (A): 0.078 -0.026 0.518 1.161 -0.340 0.312 RESID 59 (S): -1.602 0.375 -1.072 -1.061 0.635 -0.182 RESID 60 (P): ----- 0.164 -0.079 -0.081 -0.290 ----- RESID 61 (G): 1.972 ----- -0.110 0.749 ----- 0.275 RESID 62 (V): -1.708 0.585 0.686 -1.594 -0.222 -0.160 RESID 63 (D): 1.306 0.181 0.740 0.743 1.202 0.443 RESID 64 (V): -0.957 -0.021 -0.999 0.497 -0.198 -0.135 RESID 65 (V): 2.609 0.545 0.850 -0.132 2.235 0.113 RESID 66 (F): -2.985 -0.052 -0.035 0.507 1.676 -0.325 RESID 67 (R): -5.502 -0.082 -0.454 -0.899 0.290 0.342 RESID 68 (D): -5.193 -0.675 0.185 1.759 1.214 -0.725 RESID 69 (L): -1.083 -0.040 -1.240 -0.133 1.012 0.187 RESID 70 (I): 1.646 0.158 0.031 -1.345 0.958 0.412 RESID 71 (E): 4.675 -0.140 -0.373 -0.309 -1.251 0.414 RESID 72 (R): -1.232 -0.142 -0.162 -0.846 -0.417 -0.469 RESID 73 (D): 0.396 -0.046 -2.630 -0.915 0.137 0.056 RESID 74 (E): 3.515 0.891 -1.205 -0.066 1.964 0.202 RESID 75 (N): -2.884 -0.359 -1.348 0.336 -1.057 -0.176 RESID 76 (L): 1.257 0.047 0.174 -1.827 0.178 0.917 RESID 77 (S): -0.502 0.359 -0.132 -0.636 0.779 -0.584 RESID 78 (V): 1.133 0.005 0.354 1.460 0.384 -0.254 RESID 79 (I): 2.801 -0.004 0.694 0.097 1.227 1.407 RESID 80 (I): 1.788 -0.081 0.571 0.407 -0.322 0.243 RESID 81 (S): -0.097 0.094 0.430 0.261 -0.721 0.299 RESID 82 (E): -0.347 -0.036 0.230 1.537 -0.811 0.098 RESID 83 (I): -1.049 0.012 -0.766 0.766 1.225 -0.157 RESID 84 (P): ----- -0.231 0.063 0.836 -0.831 ----- RESID 85 (S): -2.393 -0.034 -0.456 -0.069 0.312 -0.171 RESID 86 (D): 0.866 0.050 -0.488 -1.375 -0.352 0.105 RESID 87 (K): 0.844 -0.054 0.777 -0.404 -1.819 0.217 RESID 88 (T): -1.734 -0.009 -0.250 0.623 0.128 0.645 RESID 89 (L): -0.885 -0.038 0.065 -0.492 0.828 -0.570 RESID 90 (T): -1.983 0.142 1.006 -1.267 -0.006 -0.091 RESID 91 (D): 0.335 0.064 -0.889 -0.292 0.950 -0.286 RESID 92 (L): 0.469 0.171 -0.402 -0.959 -1.359 0.050 RESID 93 (G): 2.577 ----- 1.942 -0.589 ----- 0.315 RESID 94 (T): 1.750 -0.373 -1.612 1.036 -0.405 0.647 RESID 95 (A): -1.060 -0.519 -0.146 0.047 -1.050 0.008 RESID 96 (T): -4.647 -0.440 -1.283 0.076 -0.231 -0.004 RESID 97 (D): 0.466 -0.193 1.057 0.633 -0.273 -0.719 RESID 98 (V): 1.697 -0.313 0.619 -0.169 -0.090 -0.316 RESID 99 (G): 0.697 ----- -1.039 1.605 ----- 0.652 RESID 100 (Y): -0.517 -0.012 0.828 0.265 -1.155 0.990 RESID 101 (R): 2.558 0.066 0.191 0.792 -0.010 -0.221 RESID 102 (F): -0.778 0.144 0.639 -1.289 -0.652 -0.215 RESID 103 (M): 0.187 -0.008 -0.379 -0.413 2.495 0.635 RESID 104 (K): -1.014 -0.053 -1.305 -0.080 -0.196 -0.193 RESID 105 (T): -2.987 -0.177 0.641 -0.224 0.210 -0.265 RESID 106 (V): 2.326 -0.029 1.216 -0.040 0.329 -0.192 RESID 107 (N): 1.092 -0.029 0.497 0.844 0.251 0.220 RESID 108 (D): 0.729 0.150 0.418 -0.738 0.113 0.108 RESID 109 (A): 1.570 -0.112 -0.827 -0.369 -1.192 0.086 RESID 110 (S): -0.400 0.266 -1.164 -0.654 1.117 -0.318 RESID 111 (Q): -2.037 0.326 -1.245 -2.334 0.253 0.165 RESID 112 (G): 0.556 ----- -0.821 -1.070 ----- 0.170 RESID 113 (D): 0.020 -0.089 -0.937 0.077 -1.238 0.416 RESID 114 (R): -1.585 0.235 0.631 -0.978 1.295 -0.166 RESID 115 (Q): 0.911 -0.043 -0.522 0.116 -1.525 0.086 RESID 116 (A): 3.669 -0.047 0.213 0.544 0.171 1.246 RESID 117 (E): -0.698 -0.033 -0.597 -0.366 0.020 0.691 RESID 118 (L): -1.868 -0.090 -0.010 0.435 0.726 -0.020 RESID 119 (I): 0.545 0.307 -0.900 -0.790 0.600 0.726 RESID 120 (N): -0.178 0.178 -0.432 0.357 1.252 0.140 RESID 121 (A): 1.937 0.317 -0.303 0.129 1.300 -0.206 RESID 122 (E): 0.631 -0.016 -0.348 0.640 0.009 0.590 RESID 123 (A): 2.093 0.212 -0.037 0.267 0.874 0.504 RESID 124 (R): 1.312 0.081 -1.744 0.276 -1.197 0.137 RESID 125 (D): -0.583 -0.541 0.324 -0.314 0.937 -0.009 RESID 126 (E): 2.623 0.013 -0.695 0.001 -3.051 -0.263 RESID 127 (D): 3.078 -0.030 -1.303 0.497 0.003 0.093 RESID 128 (G): 2.964 ----- -0.501 0.146 ----- 0.798 RESID 129 (Q): 3.174 -0.152 -0.615 -0.821 -1.664 -0.296 RESID 130 (V): 6.360 -0.074 1.000 0.670 -0.641 -0.317 RESID 131 (Y): 1.530 0.009 0.510 0.346 1.149 -0.345 RESID 132 (Y): -2.546 0.697 -0.150 -1.844 -0.806 -0.058 RESID 133 (T): -1.816 0.873 1.502 -0.507 -0.253 0.084 RESID 134 (L): -1.588 0.546 -0.073 -1.585 0.103 0.522 RESID 135 (E): -1.262 0.859 0.781 -0.732 -0.187 0.645 RESID 136 (Y): 2.963 -0.248 -2.357 0.141 0.467 0.498 RESID 137 (R): -1.674 0.349 -0.842 -1.081 -0.985 0.175 RESID 138 (V): -1.449 -0.091 -0.213 0.564 1.141 -0.390 RESID 139 (L): 1.439 0.105 0.435 0.609 -0.743 0.044 RESID 140 (V): 2.063 -0.136 0.595 1.461 2.937 0.056 RESID 141 (G): 0.850 ----- 0.176 0.799 ----- 0.828 RESID 142 (D): -0.591 -0.249 0.536 0.757 -0.144 0.106 RESID 143 (N): -0.226 -0.049 0.356 0.407 -0.139 0.429 RESID 144 (V): 0.463 0.188 0.350 0.193 ----- 0.131 RESID 145 (E): 1.521 0.233 0.302 -0.603 1.327 0.201 RESID 146 (R): 0.548 0.552 -1.752 -0.807 1.132 0.027 RESID 147 (H): 7.356 0.237 -0.582 -0.712 0.441 1.049 RESID 148 (D): -0.098 0.934 0.623 -0.613 -0.825 0.726 RESID 149 (L): -2.163 0.418 0.082 1.048 2.031 0.562 RESID 150 (A): 0.230 0.712 0.661 -1.330 -0.913 0.677 RESID 151 (S): -1.554 0.249 -0.266 0.547 0.669 1.148 RESID 152 (V): -3.689 0.398 0.540 -0.730 2.447 0.237 RESID 153 (T): -4.597 -0.181 -2.158 -0.271 -3.503 -0.205 RESID 154 (T): -7.602 0.546 -0.644 -1.452 1.368 -0.396 RESID 155 (N): -6.135 0.221 0.342 1.083 2.375 0.269 RESID 156 (R): 2.306 -0.015 -0.409 0.335 -0.437 0.605 RESID 157 (G): 2.090 ----- 0.002 0.894 ----- 0.334 RESID 158 (K): -3.045 0.196 -0.568 -1.399 0.397 0.075 RESID 159 (L): -1.303 0.174 0.172 0.060 0.385 -0.126 RESID 160 (I): 1.799 -0.050 -1.509 0.904 -0.635 0.211 RESID 161 (T): -0.665 -0.538 -1.353 1.043 -1.510 0.450 RESID 162 (F): 4.002 0.024 -0.152 -0.237 -1.080 0.428 RESID 163 (D): -1.267 -0.461 -0.040 -0.190 0.340 0.179 RESID 164 (L): 3.720 -0.487 -0.800 -0.215 -2.344 0.012 RESID 165 (S): -2.574 -0.052 0.465 -0.338 2.204 -0.293 RESID 166 (T): -3.091 0.237 0.321 -1.347 -4.061 0.710 RESID 167 (A): -0.239 0.426 1.397 -1.362 0.719 -0.602 RESID 168 (E): 0.505 0.770 0.954 -0.774 -0.712 -0.429 RESID 169 (D): -4.981 0.049 -0.631 -0.633 -0.528 -0.145 RESID 170 (R): -0.022 -0.058 -0.803 -1.141 1.452 -0.280 RESID 171 (W): -0.786 -0.656 -0.585 -0.696 0.136 -0.670 RESID 172 (D): -2.414 -0.564 -0.930 0.518 -0.586 0.572 RESID 173 (T): -1.298 -0.152 -0.067 0.107 -0.202 -0.268 RESID 174 (V): 0.430 -0.095 0.983 1.209 1.800 -0.381 RESID 175 (K): 2.044 -0.644 -0.480 0.491 -1.613 0.478 RESID 176 (S): -1.782 -0.357 0.724 0.733 -0.579 -0.070 RESID 177 (L): 2.859 0.408 0.462 -0.021 -0.192 0.721 RESID 178 (F): 2.107 0.383 -0.426 -3.044 -1.958 2.331 RESID 179 (D): 0.836 -0.098 0.314 0.420 0.859 0.926 RESID 180 (T): -0.008 -0.250 0.153 0.400 0.102 -0.685 RESID 181 (V): 1.542 0.013 2.538 -0.015 0.670 0.568 RESID 182 (A): 3.196 0.752 1.470 1.652 -0.863 1.578 RESID 183 (S): -0.894 -0.328 -2.627 0.764 -0.431 -0.084 RESID 184 (S): -0.239 -0.066 -1.388 -0.456 -0.358 -0.296 RESID 185 (F): 3.732 0.320 -0.473 -0.798 -1.349 -0.859 RESID 186 (H): 6.222 0.540 -0.057 -0.082 -1.766 -0.102 RESID 187 (V): -4.647 0.214 0.469 -0.709 -1.163 -0.988 DATA CS_STAT_INFO N RMS: 2.635 ppm Count: 164 Average Difference: -0.076 +/- 2.642 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 183 Average Difference: -0.073 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.861 ppm Count: 168 Average Difference: 0.101 +/- 0.858 ppm DATA CS_STAT_INFO CA RMS: 0.869 ppm Count: 168 Average Difference: 0.022 +/- 0.871 ppm DATA CS_STAT_INFO CB RMS: 1.143 ppm Count: 152 Average Difference: 0.038 +/- 1.146 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 164 Average Difference: -0.138 +/- 0.491 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 20 (P): HA 4.472 4.472 4.455 0.017 RESID 20 (P): C 177.006 177.006 178.248 -1.242 RESID 20 (P): CA 63.040 63.040 63.871 -0.831 RESID 20 (P): CB 32.064 32.064 31.643 0.421 RESID 21 (L): N 122.423 122.423 118.727 3.696 RESID 21 (L): HA 4.341 4.341 4.080 0.261 RESID 21 (L): C 177.928 177.928 177.720 0.208 RESID 21 (L): CA 55.318 55.318 55.399 -0.081 RESID 21 (L): CB 42.266 42.266 41.737 0.529 RESID 21 (L): H 8.551 8.551 7.718 0.833 RESID 22 (G): N 109.759 109.759 107.590 2.169 RESID 22 (G): C 174.309 174.309 173.513 0.796 RESID 22 (G): CA 45.230 45.230 44.394 0.836 RESID 22 (G): H 8.423 8.423 7.430 0.993 RESID 23 (S): N 115.538 115.538 115.305 0.233 RESID 23 (S): HA 4.488 4.488 4.545 -0.057 RESID 23 (S): C 174.841 174.841 174.241 0.600 RESID 23 (S): CA 58.329 58.329 57.919 0.410 RESID 23 (S): CB 63.957 63.957 63.742 0.215 RESID 23 (S): H 8.233 8.233 8.503 -0.270 RESID 24 (C): N 120.699 120.699 121.886 -1.187 RESID 24 (C): HA 4.542 4.542 4.607 -0.065 RESID 24 (C): C 175.079 175.079 175.103 -0.024 RESID 24 (C): CA 58.717 58.717 60.077 -1.360 RESID 24 (C): CB 27.969 27.969 27.410 0.559 RESID 24 (C): H 8.493 8.493 8.322 0.171 RESID 25 (G): N 110.895 110.895 111.241 -0.346 RESID 25 (G): C 174.402 174.402 173.450 0.952 RESID 25 (G): CA 45.478 45.478 44.887 0.591 RESID 25 (G): H 8.449 8.449 8.318 0.131 RESID 26 (G): N 108.733 108.733 107.004 1.729 RESID 26 (G): C 174.113 174.113 173.902 0.211 RESID 26 (G): CA 45.180 45.180 44.819 0.361 RESID 26 (G): H 8.236 8.236 8.048 0.188 RESID 27 (V): N 118.903 118.903 120.584 -1.681 RESID 27 (V): HA 4.124 4.124 4.370 -0.246 RESID 27 (V): C 176.630 176.630 175.614 1.016 RESID 27 (V): CA 62.385 62.385 61.770 0.615 RESID 27 (V): CB 32.521 32.521 32.547 -0.026 RESID 27 (V): H 8.019 8.019 7.644 0.375 RESID 28 (G): N 112.317 112.317 113.767 -1.450 RESID 28 (G): C 174.378 174.378 173.467 0.911 RESID 28 (G): CA 45.346 45.346 45.054 0.292 RESID 28 (G): H 8.483 8.483 8.038 0.445 RESID 29 (I): N 119.788 119.788 122.344 -2.556 RESID 29 (I): HA 4.081 4.081 4.254 -0.173 RESID 29 (I): C 176.168 176.168 175.358 0.810 RESID 29 (I): CA 61.412 61.412 61.719 -0.307 RESID 29 (I): CB 38.557 38.557 36.701 1.856 RESID 29 (I): H 7.948 7.948 8.333 -0.385 RESID 30 (A): N 126.009 126.009 128.933 -2.924 RESID 30 (A): HA 4.288 4.288 4.501 -0.213 RESID 30 (A): C 177.504 177.504 175.462 2.042 RESID 30 (A): CA 52.865 52.865 51.654 1.211 RESID 30 (A): CB 18.966 18.966 20.521 -1.556 RESID 30 (A): H 8.247 8.247 7.730 0.517 RESID 31 (S): N 113.949 113.949 115.005 -1.056 RESID 31 (S): HA 4.392 4.392 4.596 -0.204 RESID 31 (S): C 173.644 173.644 173.087 0.557 RESID 31 (S): CA 58.329 58.329 57.840 0.488 RESID 31 (S): CB 63.609 63.609 64.512 -0.903 RESID 31 (S): H 8.045 8.045 8.318 -0.273 RESID 32 (L): N 122.240 122.240 121.576 0.664 RESID 32 (L): HA 4.545 4.545 4.246 0.299 RESID 32 (L): C 176.001 176.001 175.946 0.055 RESID 32 (L): CA 53.877 53.877 54.242 -0.365 RESID 32 (L): CB 44.245 44.245 44.631 -0.386 RESID 32 (L): H 7.749 7.749 8.241 -0.492 RESID 33 (Q): N 120.685 120.685 119.974 0.711 RESID 33 (Q): HA 4.382 4.382 4.482 -0.100 RESID 33 (Q): C 172.944 172.944 173.921 -0.977 RESID 33 (Q): CA 53.461 53.461 53.753 -0.292 RESID 33 (Q): CB 30.743 30.743 31.325 -0.582 RESID 33 (Q): H 8.780 8.780 7.687 1.093 RESID 34 (R): N 120.341 120.341 123.258 -2.917 RESID 34 (R): HA 4.904 4.904 4.709 0.195 RESID 34 (R): C 175.846 175.846 174.948 0.898 RESID 34 (R): CA 55.701 55.701 55.172 0.529 RESID 34 (R): CB 32.742 32.742 32.511 0.231 RESID 34 (R): H 8.274 8.274 8.464 -0.190 RESID 35 (Y): N 128.733 128.733 127.941 0.792 RESID 35 (Y): HA 4.558 4.558 4.681 -0.123 RESID 35 (Y): C 173.307 173.307 173.055 0.252 RESID 35 (Y): CA 57.733 57.733 57.569 0.165 RESID 35 (Y): CB 41.583 41.583 41.566 0.017 RESID 35 (Y): H 9.104 9.104 8.624 0.480 RESID 36 (S): N 119.150 119.150 120.117 -0.967 RESID 36 (S): HA 4.786 4.786 5.031 -0.245 RESID 36 (S): C 172.002 172.002 172.458 -0.456 RESID 36 (S): CA 56.341 56.341 56.574 -0.233 RESID 36 (S): CB 65.327 65.327 66.707 -1.380 RESID 36 (S): H 7.398 7.398 7.795 -0.397 RESID 37 (D): N 124.935 124.935 122.608 2.327 RESID 37 (D): HA 4.671 4.671 5.053 -0.382 RESID 37 (D): C 176.089 176.089 176.697 -0.608 RESID 37 (D): CA 52.809 52.809 53.982 -1.173 RESID 37 (D): CB 42.465 42.465 44.721 -2.256 RESID 37 (D): H 8.607 8.607 8.427 0.180 RESID 38 (T): N 117.032 117.032 113.823 3.209 RESID 38 (T): HA 4.316 4.316 4.004 0.312 RESID 38 (T): C 175.794 175.794 175.671 0.123 RESID 38 (T): CA 63.123 63.123 64.115 -0.992 RESID 38 (T): CB 68.905 68.905 69.338 -0.433 RESID 38 (T): H 8.470 8.470 8.534 -0.064 RESID 39 (K): N 124.893 124.893 120.819 4.074 RESID 39 (K): HA 4.189 4.189 4.081 0.108 RESID 39 (K): C 177.678 177.678 177.287 0.391 RESID 39 (K): CA 58.795 58.795 59.060 -0.266 RESID 39 (K): CB 31.668 31.668 31.907 -0.239 RESID 39 (K): H 8.201 8.201 8.171 0.030 RESID 40 (D): N 118.183 118.183 114.778 3.405 RESID 40 (D): HA 4.821 4.821 4.549 0.272 RESID 40 (D): C 176.752 176.752 177.139 -0.387 RESID 40 (D): CA 54.879 54.879 54.382 0.497 RESID 40 (D): CB 41.869 41.869 40.775 1.095 RESID 40 (D): H 8.480 8.480 8.259 0.221 RESID 41 (G): N 108.978 108.978 107.797 1.181 RESID 41 (G): C 172.396 172.396 173.282 -0.886 RESID 41 (G): CA 47.116 47.116 45.669 1.447 RESID 41 (G): H 7.421 7.421 8.138 -0.717 RESID 42 (Y): N 112.046 112.046 116.201 -4.155 RESID 42 (Y): HA 5.394 5.394 5.897 -0.503 RESID 42 (Y): C 173.028 173.028 172.961 0.067 RESID 42 (Y): CA 55.832 55.832 54.614 1.218 RESID 42 (Y): CB 41.854 41.854 41.572 0.282 RESID 42 (Y): H 7.506 7.506 7.770 -0.264 RESID 43 (E): N 117.470 117.470 120.647 -3.177 RESID 43 (E): HA 5.468 5.468 5.155 0.313 RESID 43 (E): C 173.311 173.311 174.410 -1.099 RESID 43 (E): CA 54.231 54.231 55.054 -0.823 RESID 43 (E): CB 33.625 33.625 34.047 -0.422 RESID 43 (E): H 8.934 8.934 8.899 0.035 RESID 44 (F): N 112.795 112.795 116.598 -3.803 RESID 44 (F): HA 4.842 4.842 5.196 -0.354 RESID 44 (F): C 172.776 172.776 172.777 -0.001 RESID 44 (F): CA 56.616 56.616 56.737 -0.121 RESID 44 (F): CB 40.449 40.449 42.242 -1.793 RESID 44 (F): H 8.532 8.532 8.588 -0.056 RESID 45 (L): N 119.784 119.784 123.351 -3.567 RESID 45 (L): HA 5.520 5.520 4.926 0.594 RESID 45 (L): C 174.965 174.965 175.562 -0.597 RESID 45 (L): CA 52.774 52.774 53.980 -1.206 RESID 45 (L): CB 44.650 44.650 44.271 0.379 RESID 45 (L): H 9.241 9.241 8.804 0.437 RESID 46 (Y): N 113.008 113.008 122.396 -9.388 RESID 46 (Y): HA 4.913 4.913 4.926 -0.013 RESID 46 (Y): C 171.354 171.354 172.180 -0.826 RESID 46 (Y): CA 54.757 54.757 53.833 0.924 RESID 46 (Y): CB 38.147 38.147 38.501 -0.354 RESID 46 (Y): H 8.951 8.951 8.478 0.473 RESID 47 (P): HA 4.007 4.007 3.934 0.073 RESID 47 (P): C 176.165 176.165 175.925 0.240 RESID 47 (P): CA 63.318 63.318 62.918 0.400 RESID 47 (P): CB 31.340 31.340 32.074 -0.734 RESID 48 (N): N 119.923 119.923 119.903 0.020 RESID 48 (N): HA 4.263 4.263 4.308 -0.045 RESID 48 (N): C 176.347 176.347 176.398 -0.051 RESID 48 (N): CA 55.201 55.201 52.945 2.256 RESID 48 (N): CB 38.588 38.588 38.066 0.522 RESID 48 (N): H 8.163 8.163 7.844 0.319 RESID 49 (G): N 111.442 111.442 106.548 4.894 RESID 49 (G): C 174.985 174.985 174.439 0.546 RESID 49 (G): CA 45.392 45.392 45.306 0.086 RESID 49 (G): H 8.702 8.702 8.686 0.016 RESID 50 (W): N 122.100 122.100 120.419 1.681 RESID 50 (W): HA 5.342 5.342 5.280 0.062 RESID 50 (W): C 176.370 176.370 177.447 -1.077 RESID 50 (W): CA 57.293 57.293 56.345 0.948 RESID 50 (W): CB 30.104 30.104 30.201 -0.097 RESID 50 (W): H 8.008 8.008 7.699 0.308 RESID 51 (I): N 117.163 117.163 117.413 -0.250 RESID 51 (I): HA 4.955 4.955 4.900 0.055 RESID 51 (I): C 175.549 175.549 174.666 0.883 RESID 51 (I): CA 59.228 59.228 59.635 -0.407 RESID 51 (I): CB 42.089 42.089 41.065 1.024 RESID 51 (I): H 9.249 9.249 8.362 0.887 RESID 52 (G): N 111.812 111.812 111.033 0.779 RESID 52 (G): C 173.956 173.956 173.820 0.136 RESID 52 (G): CA 45.404 45.404 44.097 1.307 RESID 52 (G): H 8.787 8.787 8.425 0.362 RESID 53 (V): N 122.174 122.174 124.157 -1.983 RESID 53 (V): HA 4.144 4.144 4.158 -0.014 RESID 53 (V): C 174.921 174.921 175.076 -0.155 RESID 53 (V): CA 60.657 60.657 61.087 -0.430 RESID 53 (V): CB 34.040 34.040 34.218 -0.178 RESID 53 (V): H 7.763 7.763 8.733 -0.970 RESID 54 (D): N 125.424 125.424 126.496 -1.072 RESID 54 (D): HA 4.589 4.589 4.624 -0.035 RESID 54 (D): C 176.890 176.890 176.083 0.807 RESID 54 (D): CA 54.450 54.450 54.359 0.090 RESID 54 (D): CB 41.173 41.173 41.439 -0.266 RESID 54 (D): H 8.425 8.425 8.596 -0.171 RESID 55 (V): N 120.335 120.335 120.356 -0.021 RESID 55 (V): HA 4.168 4.168 4.491 -0.323 RESID 55 (V): C 176.785 176.785 175.044 1.741 RESID 55 (V): CA 61.919 61.919 60.693 1.226 RESID 55 (V): CB 31.790 31.790 31.851 -0.061 RESID 55 (V): H 8.215 8.215 8.459 -0.244 RESID 56 (K): N 124.881 124.881 123.831 1.050 RESID 56 (K): HA 4.202 4.202 4.246 -0.044 RESID 56 (K): C 177.828 177.828 177.757 0.071 RESID 56 (K): CA 58.003 58.003 57.507 0.496 RESID 56 (K): CB 31.637 31.637 32.447 -0.810 RESID 56 (K): H 8.331 8.331 7.943 0.388 RESID 57 (G): N 111.152 111.152 111.660 -0.508 RESID 57 (G): C 174.253 174.253 174.161 0.092 RESID 57 (G): CA 45.360 45.360 44.662 0.698 RESID 57 (G): H 8.651 8.651 8.890 -0.239 RESID 58 (A): N 123.085 123.085 122.767 0.318 RESID 58 (A): HA 4.383 4.383 4.435 -0.052 RESID 58 (A): C 177.125 177.125 177.092 0.033 RESID 58 (A): CA 52.354 52.354 51.473 0.881 RESID 58 (A): CB 19.617 19.617 19.578 0.039 RESID 58 (A): H 7.839 7.839 7.543 0.296 RESID 59 (S): N 115.088 115.088 115.393 -0.305 RESID 59 (S): HA 4.688 4.688 4.360 0.328 RESID 59 (S): C 171.885 171.885 173.230 -1.345 RESID 59 (S): CA 56.951 56.951 58.363 -1.412 RESID 59 (S): CB 63.123 63.123 62.851 0.272 RESID 59 (S): H 8.186 8.186 8.245 -0.059 RESID 60 (P): HA 4.349 4.349 4.372 -0.023 RESID 60 (P): C 177.660 177.660 177.354 0.306 RESID 60 (P): CA 64.225 64.225 63.792 0.433 RESID 60 (P): CB 31.541 31.541 32.085 -0.544 RESID 61 (G): N 111.997 111.997 111.584 0.413 RESID 61 (G): C 174.070 174.070 174.123 -0.053 RESID 61 (G): CA 45.614 45.614 44.996 0.618 RESID 61 (G): H 8.730 8.730 8.437 0.293 RESID 62 (V): N 120.539 120.539 122.155 -1.616 RESID 62 (V): HA 4.277 4.277 3.832 0.445 RESID 62 (V): C 175.277 175.277 175.084 0.193 RESID 62 (V): CA 62.927 62.927 63.879 -0.952 RESID 62 (V): CB 31.555 31.555 31.049 0.506 RESID 62 (V): H 7.573 7.573 7.364 0.209 RESID 63 (D): N 128.619 128.619 126.945 1.674 RESID 63 (D): HA 4.907 4.907 4.880 0.027 RESID 63 (D): C 176.177 176.177 175.536 0.641 RESID 63 (D): CA 55.855 55.855 55.352 0.503 RESID 63 (D): CB 44.275 44.275 43.609 0.666 RESID 63 (D): H 9.084 9.084 8.105 0.979 RESID 64 (V): N 115.687 115.687 117.620 -1.933 RESID 64 (V): HA 4.310 4.310 4.237 0.074 RESID 64 (V): C 172.853 172.853 173.687 -0.834 RESID 64 (V): CA 61.171 61.171 60.946 0.225 RESID 64 (V): CB 35.908 35.908 35.678 0.230 RESID 64 (V): H 7.314 7.314 7.288 0.026 RESID 65 (V): N 124.933 124.933 123.939 0.994 RESID 65 (V): HA 5.056 5.056 4.250 0.806 RESID 65 (V): C 175.266 175.266 174.108 1.158 RESID 65 (V): CA 61.082 61.082 61.239 -0.157 RESID 65 (V): CB 36.667 36.667 33.657 3.010 RESID 65 (V): H 8.146 8.146 7.913 0.233 RESID 66 (F): N 122.916 122.916 126.738 -3.822 RESID 66 (F): HA 5.491 5.491 5.412 0.079 RESID 66 (F): C 174.371 174.371 174.957 -0.586 RESID 66 (F): CA 56.529 56.529 56.294 0.235 RESID 66 (F): CB 44.159 44.159 42.403 1.756 RESID 66 (F): H 8.469 8.469 8.873 -0.404 RESID 67 (R): N 116.381 116.381 120.535 -4.154 RESID 67 (R): HA 4.505 4.505 4.493 0.012 RESID 67 (R): C 173.455 173.455 173.636 -0.181 RESID 67 (R): CA 53.834 53.834 54.527 -0.693 RESID 67 (R): CB 34.898 34.898 34.361 0.537 RESID 67 (R): H 9.271 9.271 8.516 0.755 RESID 68 (D): N 121.066 121.066 122.218 -1.152 RESID 68 (D): HA 4.051 4.051 4.056 -0.005 RESID 68 (D): C 176.670 176.670 176.173 0.497 RESID 68 (D): CA 54.616 54.616 52.377 2.239 RESID 68 (D): CB 42.901 42.901 41.395 1.506 RESID 68 (D): H 7.165 7.165 8.025 -0.860 RESID 69 (L): N 124.078 124.078 124.980 -0.902 RESID 69 (L): HA 4.025 4.025 4.062 -0.037 RESID 69 (L): C 177.463 177.463 178.502 -1.039 RESID 69 (L): CA 57.408 57.408 57.147 0.261 RESID 69 (L): CB 43.149 43.149 42.191 0.958 RESID 69 (L): H 8.314 8.314 8.226 0.088 RESID 70 (I): N 118.341 118.341 116.533 1.808 RESID 70 (I): HA 4.073 4.073 3.905 0.168 RESID 70 (I): C 177.093 177.093 176.930 0.163 RESID 70 (I): CA 61.858 61.858 63.101 -1.243 RESID 70 (I): CB 38.620 38.620 37.627 0.993 RESID 70 (I): H 8.178 8.178 7.768 0.410 RESID 71 (E): N 122.254 122.254 117.245 5.009 RESID 71 (E): HA 4.384 4.384 4.534 -0.150 RESID 71 (E): C 176.084 176.084 176.219 -0.135 RESID 71 (E): CA 54.808 54.808 55.158 -0.350 RESID 71 (E): CB 28.758 28.758 30.095 -1.337 RESID 71 (E): H 8.974 8.974 8.386 0.588 RESID 72 (R): N 121.414 121.414 123.960 -2.546 RESID 72 (R): HA 3.982 3.982 4.000 -0.018 RESID 72 (R): C 176.478 176.478 176.661 -0.183 RESID 72 (R): CA 58.240 58.240 58.984 -0.744 RESID 72 (R): CB 29.964 29.964 30.327 -0.363 RESID 72 (R): H 8.052 8.052 8.457 -0.405 RESID 73 (D): N 117.425 117.425 119.247 -1.822 RESID 73 (D): HA 4.451 4.451 4.412 0.039 RESID 73 (D): C 173.783 173.783 176.343 -2.560 RESID 73 (D): CA 55.074 55.074 56.397 -1.323 RESID 73 (D): CB 40.742 40.742 40.557 0.185 RESID 73 (D): H 8.455 8.455 8.475 -0.020 RESID 74 (E): N 124.050 124.050 120.222 3.828 RESID 74 (E): HA 5.499 5.499 4.524 0.975 RESID 74 (E): C 174.110 174.110 175.213 -1.103 RESID 74 (E): CA 56.478 56.478 56.551 -0.073 RESID 74 (E): CB 32.446 32.446 30.632 1.814 RESID 74 (E): H 7.773 7.773 7.448 0.325 RESID 75 (N): N 119.794 119.794 124.057 -4.263 RESID 75 (N): HA 4.763 4.763 4.901 -0.138 RESID 75 (N): C 171.893 171.893 173.031 -1.138 RESID 75 (N): CA 52.963 52.963 52.683 0.280 RESID 75 (N): CB 42.369 42.369 42.525 -0.156 RESID 75 (N): H 8.891 8.891 8.427 0.464 RESID 76 (L): N 116.438 116.438 123.725 -7.287 RESID 76 (L): HA 5.341 5.341 5.155 0.186 RESID 76 (L): C 174.630 174.630 174.344 0.286 RESID 76 (L): CA 52.828 52.828 53.743 -0.915 RESID 76 (L): CB 45.879 45.879 46.220 -0.341 RESID 76 (L): H 9.166 9.166 8.772 0.394 RESID 77 (S): N 114.543 114.543 119.219 -4.676 RESID 77 (S): HA 5.432 5.432 4.854 0.578 RESID 77 (S): C 172.602 172.602 172.444 0.158 RESID 77 (S): CA 56.593 56.593 56.794 -0.201 RESID 77 (S): CB 66.720 66.720 65.670 1.050 RESID 77 (S): H 8.352 8.352 9.101 -0.749 RESID 78 (V): N 122.017 122.017 126.585 -4.568 RESID 78 (V): HA 4.969 4.969 4.317 0.652 RESID 78 (V): C 174.861 174.861 174.548 0.313 RESID 78 (V): CA 61.184 61.184 61.083 0.101 RESID 78 (V): CB 33.312 33.312 33.365 -0.053 RESID 78 (V): H 8.306 8.306 8.140 0.166 RESID 79 (I): N 128.458 128.458 127.553 0.905 RESID 79 (I): HA 4.721 4.721 4.672 0.049 RESID 79 (I): C 175.639 175.639 174.292 1.347 RESID 79 (I): CA 60.244 60.244 60.260 -0.016 RESID 79 (I): CB 41.286 41.286 40.322 0.964 RESID 79 (I): H 9.193 9.193 7.778 1.415 RESID 80 (I): N 129.957 129.957 127.391 2.566 RESID 80 (I): HA 5.042 5.042 4.939 0.103 RESID 80 (I): C 175.727 175.727 175.151 0.576 RESID 80 (I): CA 60.158 60.158 58.127 2.031 RESID 80 (I): CB 39.777 39.777 38.829 0.948 RESID 80 (I): H 9.140 9.140 8.969 0.171 RESID 81 (S): N 122.084 122.084 120.559 1.525 RESID 81 (S): HA 4.878 4.878 4.710 0.168 RESID 81 (S): C 172.933 172.933 172.361 0.572 RESID 81 (S): CA 56.689 56.689 57.379 -0.690 RESID 81 (S): CB 65.862 65.862 66.622 -0.760 RESID 81 (S): H 9.079 9.079 9.063 0.016 RESID 82 (E): N 121.983 121.983 121.279 0.704 RESID 82 (E): HA 4.592 4.592 4.767 -0.175 RESID 82 (E): C 176.501 176.501 176.454 0.047 RESID 82 (E): CA 56.841 56.841 54.879 1.962 RESID 82 (E): CB 30.510 30.510 31.090 -0.580 RESID 82 (E): H 8.664 8.664 8.472 0.192 RESID 83 (I): N 121.194 121.194 120.721 0.473 RESID 83 (I): HA 4.577 4.577 4.610 -0.033 RESID 83 (I): C 173.233 173.233 174.238 -1.005 RESID 83 (I): CA 58.798 58.798 58.179 0.619 RESID 83 (I): CB 39.488 39.488 37.648 1.840 RESID 83 (I): H 8.271 8.271 8.020 0.251 RESID 84 (P): HA 4.451 4.451 4.459 -0.008 RESID 84 (P): C 177.697 177.697 176.934 0.763 RESID 84 (P): CA 63.197 63.197 63.122 0.075 RESID 84 (P): CB 32.065 32.065 32.444 -0.379 RESID 85 (S): N 116.018 116.018 118.068 -2.050 RESID 85 (S): HA 4.149 4.149 4.177 -0.028 RESID 85 (S): C 174.387 174.387 174.667 -0.280 RESID 85 (S): CA 60.348 60.348 60.517 -0.168 RESID 85 (S): CB 63.402 63.402 63.404 -0.002 RESID 85 (S): H 8.465 8.465 8.634 -0.169 RESID 86 (D): N 118.568 118.568 118.874 -0.306 RESID 86 (D): HA 4.558 4.558 4.705 -0.147 RESID 86 (D): C 175.732 175.732 175.511 0.221 RESID 86 (D): CA 53.810 53.810 54.664 -0.854 RESID 86 (D): CB 40.218 40.218 41.025 -0.807 RESID 86 (D): H 8.531 8.531 8.400 0.131 RESID 87 (K): N 119.225 119.225 117.750 1.475 RESID 87 (K): HA 4.682 4.682 4.643 0.039 RESID 87 (K): C 175.814 175.814 175.106 0.708 RESID 87 (K): CA 54.861 54.861 55.065 -0.204 RESID 87 (K): CB 33.706 33.706 36.128 -2.422 RESID 87 (K): H 7.653 7.653 7.277 0.376 RESID 88 (T): N 113.175 113.175 113.308 -0.133 RESID 88 (T): HA 4.529 4.529 4.580 -0.051 RESID 88 (T): C 175.278 175.278 175.469 -0.191 RESID 88 (T): CA 60.699 60.699 59.216 1.483 RESID 88 (T): CB 70.710 70.710 71.458 -0.748 RESID 88 (T): H 8.608 8.608 8.236 0.372 RESID 89 (L): N 121.978 121.978 122.727 -0.749 RESID 89 (L): HA 3.937 3.937 3.919 0.018 RESID 89 (L): C 177.698 177.698 177.815 -0.117 RESID 89 (L): CA 57.764 57.764 58.444 -0.680 RESID 89 (L): CB 42.495 42.495 41.809 0.685 RESID 89 (L): H 7.998 7.998 8.944 -0.946 RESID 90 (T): N 106.680 106.680 110.386 -3.706 RESID 90 (T): HA 4.221 4.221 4.060 0.161 RESID 90 (T): C 176.248 176.248 175.392 0.856 RESID 90 (T): CA 63.648 63.648 65.088 -1.440 RESID 90 (T): CB 68.620 68.620 68.484 0.136 RESID 90 (T): H 7.798 7.798 7.832 -0.034 RESID 91 (D): N 120.626 120.626 119.731 0.895 RESID 91 (D): HA 4.610 4.610 4.532 0.078 RESID 91 (D): C 177.133 177.133 178.012 -0.879 RESID 91 (D): CA 55.601 55.601 55.930 -0.329 RESID 91 (D): CB 41.673 41.673 40.638 1.035 RESID 91 (D): H 7.805 7.805 8.148 -0.343 RESID 92 (L): N 120.238 120.238 119.783 0.455 RESID 92 (L): HA 4.221 4.221 4.021 0.200 RESID 92 (L): C 176.907 176.907 176.768 0.139 RESID 92 (L): CA 55.643 55.643 56.560 -0.917 RESID 92 (L): CB 41.324 41.324 42.758 -1.434 RESID 92 (L): H 8.182 8.182 8.125 0.057 RESID 93 (G): N 105.772 105.772 101.285 4.487 RESID 93 (G): C 173.853 173.853 171.831 2.022 RESID 93 (G): CA 44.028 44.028 44.764 -0.736 RESID 93 (G): H 7.713 7.713 7.330 0.383 RESID 94 (T): N 111.354 111.354 109.448 1.906 RESID 94 (T): HA 4.426 4.426 4.803 -0.377 RESID 94 (T): C 174.396 174.396 176.017 -1.621 RESID 94 (T): CA 61.220 61.220 60.080 1.140 RESID 94 (T): CB 71.400 71.400 71.895 -0.495 RESID 94 (T): H 8.842 8.842 8.171 0.671 RESID 95 (A): N 122.586 122.586 123.609 -1.023 RESID 95 (A): HA 3.326 3.326 3.883 -0.557 RESID 95 (A): C 179.120 179.120 179.502 -0.382 RESID 95 (A): CA 55.624 55.624 55.676 -0.052 RESID 95 (A): CB 16.979 16.979 17.642 -0.663 RESID 95 (A): H 8.861 8.861 8.987 -0.126 RESID 96 (T): N 110.298 110.298 114.613 -4.315 RESID 96 (T): HA 3.479 3.479 3.986 -0.507 RESID 96 (T): C 175.297 175.297 176.631 -1.334 RESID 96 (T): CA 66.314 66.314 66.746 -0.432 RESID 96 (T): CB 68.335 68.335 68.487 -0.153 RESID 96 (T): H 7.757 7.757 7.699 0.058 RESID 97 (D): N 122.829 122.829 122.005 0.824 RESID 97 (D): HA 4.412 4.412 4.617 -0.205 RESID 97 (D): C 179.693 179.693 178.608 1.085 RESID 97 (D): CA 57.994 57.994 57.369 0.625 RESID 97 (D): CB 40.531 40.531 40.779 -0.248 RESID 97 (D): H 7.448 7.448 8.035 -0.587 RESID 98 (V): N 121.175 121.175 119.484 1.691 RESID 98 (V): HA 3.482 3.482 3.818 -0.336 RESID 98 (V): C 178.667 178.667 178.380 0.287 RESID 98 (V): CA 66.557 66.557 66.486 0.071 RESID 98 (V): CB 31.508 31.508 31.562 -0.054 RESID 98 (V): H 8.390 8.390 8.724 -0.334 RESID 99 (G): N 108.920 108.920 108.238 0.682 RESID 99 (G): C 175.133 175.133 176.157 -1.024 RESID 99 (G): CA 49.050 49.050 47.437 1.613 RESID 99 (G): H 8.630 8.630 7.874 0.756 RESID 100 (Y): N 121.598 121.598 122.039 -0.441 RESID 100 (Y): HA 4.328 4.328 4.294 0.034 RESID 100 (Y): C 179.383 179.383 178.450 0.933 RESID 100 (Y): CA 61.739 61.739 61.455 0.284 RESID 100 (Y): CB 37.099 37.099 38.165 -1.066 RESID 100 (Y): H 8.880 8.880 7.991 0.889 RESID 101 (R): N 121.436 121.436 119.456 1.980 RESID 101 (R): HA 4.087 4.087 3.983 0.104 RESID 101 (R): C 178.906 178.906 178.758 0.148 RESID 101 (R): CA 59.547 59.547 59.777 -0.230 RESID 101 (R): CB 29.623 29.623 30.052 -0.429 RESID 101 (R): H 8.102 8.102 8.162 -0.060 RESID 102 (F): N 121.581 121.581 122.154 -0.573 RESID 102 (F): HA 4.387 4.387 4.263 0.124 RESID 102 (F): C 177.731 177.731 177.221 0.510 RESID 102 (F): CA 60.006 60.006 60.919 -0.913 RESID 102 (F): CB 38.241 38.241 39.191 -0.950 RESID 102 (F): H 8.511 8.511 8.644 -0.133 RESID 103 (M): N 117.909 117.909 117.860 0.049 RESID 103 (M): HA 3.850 3.850 3.810 0.040 RESID 103 (M): C 178.063 178.063 178.311 -0.248 RESID 103 (M): CA 57.352 57.352 57.471 -0.119 RESID 103 (M): CB 33.654 33.654 31.166 2.488 RESID 103 (M): H 8.350 8.350 7.747 0.603 RESID 104 (K): N 118.874 118.874 120.325 -1.451 RESID 104 (K): HA 4.004 4.004 3.943 0.061 RESID 104 (K): C 177.910 177.910 178.887 -0.977 RESID 104 (K): CA 59.448 59.448 59.767 -0.319 RESID 104 (K): CB 31.685 31.685 32.378 -0.693 RESID 104 (K): H 7.578 7.578 7.855 -0.277 RESID 105 (T): N 114.567 114.567 116.492 -1.925 RESID 105 (T): HA 3.949 3.949 3.896 0.053 RESID 105 (T): C 176.912 176.912 176.661 0.251 RESID 105 (T): CA 66.108 66.108 66.543 -0.435 RESID 105 (T): CB 68.909 68.909 68.656 0.253 RESID 105 (T): H 7.667 7.667 7.761 -0.094 RESID 106 (V): N 122.160 122.160 120.623 1.537 RESID 106 (V): HA 3.491 3.491 3.429 0.062 RESID 106 (V): C 178.950 178.950 177.621 1.329 RESID 106 (V): CA 65.824 65.824 66.019 -0.195 RESID 106 (V): CB 31.509 31.509 31.513 -0.004 RESID 106 (V): H 7.600 7.600 7.528 0.072 RESID 107 (N): N 120.741 120.741 119.003 1.738 RESID 107 (N): HA 4.490 4.490 4.429 0.061 RESID 107 (N): C 178.483 178.483 177.509 0.974 RESID 107 (N): CA 55.942 55.942 55.105 0.837 RESID 107 (N): CB 37.890 37.890 37.661 0.229 RESID 107 (N): H 8.501 8.501 8.298 0.203 RESID 108 (D): N 121.211 121.211 120.430 0.781 RESID 108 (D): HA 4.480 4.480 4.317 0.163 RESID 108 (D): C 177.598 177.598 177.193 0.405 RESID 108 (D): CA 56.367 56.367 56.989 -0.622 RESID 108 (D): CB 40.242 40.242 40.857 -0.615 RESID 108 (D): H 8.824 8.824 8.245 0.579 RESID 109 (A): N 121.181 121.181 119.343 1.838 RESID 109 (A): HA 4.392 4.392 4.223 0.169 RESID 109 (A): C 177.936 177.936 178.647 -0.711 RESID 109 (A): CA 52.692 52.692 53.729 -1.037 RESID 109 (A): CB 18.889 18.889 19.839 -0.950 RESID 109 (A): H 7.507 7.507 7.378 0.129 RESID 110 (S): N 113.785 113.785 113.255 0.530 RESID 110 (S): HA 4.537 4.537 4.268 0.269 RESID 110 (S): C 174.252 174.252 176.137 -1.885 RESID 110 (S): CA 58.565 58.565 59.346 -0.781 RESID 110 (S): CB 64.795 64.795 63.518 1.277 RESID 110 (S): H 7.611 7.611 7.604 0.007 RESID 111 (Q): N 119.994 119.994 119.440 0.554 RESID 111 (Q): HA 4.423 4.423 4.114 0.309 RESID 111 (Q): C 176.441 176.441 177.141 -0.700 RESID 111 (Q): CA 55.792 55.792 57.235 -1.443 RESID 111 (Q): CB 28.843 28.843 27.787 1.056 RESID 111 (Q): H 8.414 8.414 8.396 0.018 RESID 112 (G): N 107.948 107.948 109.343 -1.395 RESID 112 (G): C 174.406 174.406 174.964 -0.558 RESID 112 (G): CA 45.942 45.942 46.411 -0.469 RESID 112 (G): H 8.467 8.467 8.242 0.225 RESID 113 (D): N 119.500 119.500 120.241 -0.741 RESID 113 (D): HA 4.556 4.556 4.860 -0.304 RESID 113 (D): C 175.438 175.438 176.225 -0.787 RESID 113 (D): CA 54.680 54.680 54.594 0.086 RESID 113 (D): CB 40.194 40.194 42.082 -1.888 RESID 113 (D): H 8.423 8.423 8.120 0.303 RESID 114 (R): N 118.992 118.992 120.374 -1.382 RESID 114 (R): HA 5.061 5.061 4.563 0.498 RESID 114 (R): C 175.699 175.699 174.845 0.854 RESID 114 (R): CA 55.043 55.043 56.094 -1.051 RESID 114 (R): CB 32.640 32.640 31.192 1.448 RESID 114 (R): H 7.507 7.507 7.784 -0.277 RESID 115 (Q): N 121.149 121.149 120.885 0.264 RESID 115 (Q): HA 4.669 4.669 4.704 -0.035 RESID 115 (Q): C 173.696 173.696 174.355 -0.659 RESID 115 (Q): CA 54.557 54.557 54.386 0.171 RESID 115 (Q): CB 32.073 32.073 33.265 -1.192 RESID 115 (Q): H 8.814 8.814 8.058 0.756 RESID 116 (A): N 129.789 129.789 125.515 4.274 RESID 116 (A): HA 5.316 5.316 5.104 0.212 RESID 116 (A): C 176.503 176.503 176.499 0.004 RESID 116 (A): CA 50.814 50.814 50.605 0.209 RESID 116 (A): CB 21.042 21.042 20.249 0.793 RESID 116 (A): H 9.836 9.836 8.501 1.335 RESID 117 (E): N 122.780 122.780 123.991 -1.211 RESID 117 (E): HA 4.603 4.603 4.636 -0.033 RESID 117 (E): C 174.361 174.361 174.960 -0.599 RESID 117 (E): CA 54.320 54.320 54.542 -0.222 RESID 117 (E): CB 33.312 33.312 32.830 0.482 RESID 117 (E): H 9.252 9.252 8.584 0.668 RESID 118 (L): N 127.043 127.043 128.480 -1.437 RESID 118 (L): HA 4.307 4.307 4.445 -0.138 RESID 118 (L): C 176.338 176.338 176.316 0.022 RESID 118 (L): CA 55.522 55.522 54.849 0.673 RESID 118 (L): CB 42.641 42.641 42.067 0.574 RESID 118 (L): H 8.765 8.765 8.740 0.025 RESID 119 (I): N 128.101 128.101 128.660 -0.559 RESID 119 (I): HA 4.096 4.096 3.837 0.259 RESID 119 (I): C 175.634 175.634 176.170 -0.536 RESID 119 (I): CA 62.403 62.403 63.644 -1.241 RESID 119 (I): CB 39.058 39.058 38.558 0.500 RESID 119 (I): H 9.244 9.244 8.863 0.381 RESID 120 (N): N 114.715 114.715 114.379 0.336 RESID 120 (N): HA 4.955 4.955 4.781 0.174 RESID 120 (N): C 172.326 172.326 172.940 -0.614 RESID 120 (N): CA 53.373 53.373 52.204 1.169 RESID 120 (N): CB 42.887 42.887 40.317 2.570 RESID 120 (N): H 7.989 7.989 8.029 -0.040 RESID 121 (A): N 125.011 125.011 120.645 4.366 RESID 121 (A): HA 5.457 5.457 5.027 0.430 RESID 121 (A): C 175.068 175.068 175.749 -0.681 RESID 121 (A): CA 51.359 51.359 51.942 -0.583 RESID 121 (A): CB 22.409 22.409 21.108 1.301 RESID 121 (A): H 8.182 8.182 8.440 -0.258 RESID 122 (E): N 121.148 121.148 120.244 0.904 RESID 122 (E): HA 4.695 4.695 4.576 0.119 RESID 122 (E): C 173.666 173.666 174.202 -0.536 RESID 122 (E): CA 55.093 55.093 55.235 -0.142 RESID 122 (E): CB 34.510 34.510 34.465 0.044 RESID 122 (E): H 8.817 8.817 8.350 0.467 RESID 123 (A): N 124.441 124.441 123.518 0.923 RESID 123 (A): HA 5.527 5.527 5.407 0.120 RESID 123 (A): C 176.479 176.479 176.583 -0.104 RESID 123 (A): CA 51.131 51.131 50.912 0.219 RESID 123 (A): CB 22.851 22.851 21.820 1.031 RESID 123 (A): H 8.860 8.860 8.317 0.543 RESID 124 (R): N 120.892 120.892 120.394 0.498 RESID 124 (R): HA 4.823 4.823 4.734 0.089 RESID 124 (R): C 172.820 172.820 174.409 -1.589 RESID 124 (R): CA 54.772 54.772 55.169 -0.397 RESID 124 (R): CB 33.270 33.270 34.043 -0.773 RESID 124 (R): H 9.209 9.209 9.020 0.189 RESID 125 (D): N 122.706 122.706 123.257 -0.551 RESID 125 (D): HA 5.239 5.239 5.720 -0.481 RESID 125 (D): C 176.097 176.097 175.543 0.554 RESID 125 (D): CA 52.944 52.944 53.030 -0.086 RESID 125 (D): CB 43.138 43.138 42.255 0.883 RESID 125 (D): H 8.633 8.633 8.692 -0.059 RESID 126 (E): N 126.120 126.120 125.256 0.864 RESID 126 (E): HA 4.705 4.705 4.672 0.033 RESID 126 (E): C 175.768 175.768 176.085 -0.317 RESID 126 (E): CA 55.017 55.017 55.512 -0.495 RESID 126 (E): CB 30.424 30.424 33.697 -3.272 RESID 126 (E): H 9.152 9.152 9.262 -0.110 RESID 127 (D): N 126.277 126.277 123.589 2.688 RESID 127 (D): HA 4.354 4.354 4.388 -0.034 RESID 127 (D): C 175.414 175.414 176.553 -1.139 RESID 127 (D): CA 55.390 55.390 54.969 0.421 RESID 127 (D): CB 40.242 40.242 40.047 0.195 RESID 127 (D): H 9.067 9.067 9.192 -0.125 RESID 128 (G): N 106.859 106.859 103.683 3.176 RESID 128 (G): C 173.761 173.761 174.399 -0.638 RESID 128 (G): CA 45.242 45.242 45.244 -0.002 RESID 128 (G): H 9.008 9.008 8.733 0.275 RESID 129 (Q): N 123.033 123.033 119.990 3.043 RESID 129 (Q): HA 4.383 4.383 4.580 -0.197 RESID 129 (Q): C 173.901 173.901 174.431 -0.530 RESID 129 (Q): CA 53.936 53.936 54.356 -0.420 RESID 129 (Q): CB 29.183 29.183 30.883 -1.700 RESID 129 (Q): H 7.825 7.825 8.297 -0.472 RESID 130 (V): N 128.263 128.263 121.714 6.549 RESID 130 (V): HA 4.872 4.872 4.842 0.030 RESID 130 (V): C 175.591 175.591 174.841 0.750 RESID 130 (V): CA 62.103 62.103 61.097 1.006 RESID 130 (V): CB 32.373 32.373 33.038 -0.665 RESID 130 (V): H 8.330 8.330 8.264 0.066 RESID 131 (Y): N 126.702 126.702 124.937 1.765 RESID 131 (Y): HA 5.050 5.050 4.902 0.148 RESID 131 (Y): C 175.477 175.477 175.041 0.436 RESID 131 (Y): CA 56.423 56.423 56.130 0.293 RESID 131 (Y): CB 41.489 41.489 40.394 1.095 RESID 131 (Y): H 9.136 9.136 9.386 -0.250 RESID 132 (Y): N 121.626 121.626 124.453 -2.827 RESID 132 (Y): HA 5.830 5.830 5.144 0.686 RESID 132 (Y): C 175.368 175.368 175.485 -0.117 RESID 132 (Y): CA 54.068 54.068 55.803 -1.735 RESID 132 (Y): CB 39.317 39.317 40.593 -1.276 RESID 132 (Y): H 9.577 9.577 9.555 0.022 RESID 133 (T): N 120.018 120.018 120.731 -0.713 RESID 133 (T): HA 5.486 5.486 4.630 0.856 RESID 133 (T): C 174.327 174.327 172.880 1.447 RESID 133 (T): CA 61.648 61.648 62.033 -0.385 RESID 133 (T): CB 69.622 69.622 70.235 -0.613 RESID 133 (T): H 9.351 9.351 9.344 0.007 RESID 134 (L): N 127.249 127.249 127.827 -0.578 RESID 134 (L): HA 5.295 5.295 4.793 0.502 RESID 134 (L): C 174.347 174.347 174.412 -0.065 RESID 134 (L): CA 52.628 52.628 53.899 -1.271 RESID 134 (L): CB 44.535 44.535 44.779 -0.244 RESID 134 (L): H 10.010 10.010 8.900 1.110 RESID 135 (E): N 124.969 124.969 127.486 -2.517 RESID 135 (E): HA 5.578 5.578 4.727 0.851 RESID 135 (E): C 175.635 175.635 174.982 0.653 RESID 135 (E): CA 54.139 54.139 54.917 -0.778 RESID 135 (E): CB 32.163 32.163 32.222 -0.060 RESID 135 (E): H 9.109 9.109 8.398 0.711 RESID 136 (Y): N 125.868 125.868 123.253 2.615 RESID 136 (Y): HA 5.275 5.275 5.556 -0.281 RESID 136 (Y): C 170.317 170.317 172.681 -2.364 RESID 136 (Y): CA 56.011 56.011 55.866 0.145 RESID 136 (Y): CB 42.516 42.516 42.176 0.340 RESID 136 (Y): H 8.973 8.973 8.646 0.327 RESID 137 (R): N 115.256 115.256 116.709 -1.453 RESID 137 (R): HA 5.077 5.077 4.379 0.698 RESID 137 (R): C 173.643 173.643 174.042 -0.399 RESID 137 (R): CA 53.123 53.123 54.331 -1.208 RESID 137 (R): CB 33.185 33.185 34.213 -1.028 RESID 137 (R): H 8.920 8.920 8.768 0.152 RESID 138 (V): N 119.767 119.767 120.496 -0.729 RESID 138 (V): HA 4.786 4.786 4.799 -0.013 RESID 138 (V): C 174.355 174.355 174.698 -0.343 RESID 138 (V): CA 61.783 61.783 61.196 0.587 RESID 138 (V): CB 34.162 34.162 34.022 0.140 RESID 138 (V): H 8.430 8.430 8.511 -0.081 RESID 139 (L): N 129.915 129.915 125.772 4.143 RESID 139 (L): HA 5.085 5.085 5.155 -0.070 RESID 139 (L): C 176.376 176.376 174.785 1.591 RESID 139 (L): CA 54.659 54.659 54.172 0.487 RESID 139 (L): CB 44.122 44.122 45.389 -1.268 RESID 139 (L): H 9.333 9.333 8.534 0.799 RESID 140 (V): N 120.956 120.956 121.687 -0.731 RESID 140 (V): HA 4.375 4.375 4.290 0.085 RESID 140 (V): C 177.264 177.264 177.388 -0.124 RESID 140 (V): CA 61.468 61.468 60.573 0.895 RESID 140 (V): CB 32.874 32.874 31.643 1.231 RESID 140 (V): H 8.655 8.655 8.315 0.340 RESID 141 (G): N 119.059 119.059 118.805 0.254 RESID 141 (G): C 174.482 174.482 174.258 0.224 RESID 141 (G): CA 47.168 47.168 46.677 0.491 RESID 141 (G): H 8.940 8.940 8.580 0.360 RESID 142 (D): N 124.652 124.652 125.060 -0.408 RESID 142 (D): HA 4.634 4.634 4.736 -0.102 RESID 142 (D): C 175.588 175.588 175.275 0.313 RESID 142 (D): CA 54.390 54.390 53.695 0.695 RESID 142 (D): CB 41.264 41.264 40.905 0.359 RESID 142 (D): H 8.722 8.722 8.500 0.222 RESID 143 (N): N 118.203 118.203 118.566 -0.363 RESID 143 (N): HA 4.927 4.927 4.984 -0.057 RESID 143 (N): C 174.095 174.095 173.799 0.296 RESID 143 (N): CA 52.406 52.406 52.513 -0.107 RESID 143 (N): CB 41.063 41.063 41.610 -0.547 RESID 143 (N): H 8.023 8.023 8.244 -0.221 RESID 144 (V): N 123.424 123.424 122.098 1.326 RESID 144 (V): HA 4.080 4.080 3.902 0.178 RESID 144 (V): C 175.767 175.767 175.273 0.494 RESID 144 (V): CA 63.309 63.309 64.112 -0.803 RESID 144 (V): H 8.857 8.857 8.540 0.317 RESID 145 (E): N 130.709 130.709 128.692 2.017 RESID 145 (E): HA 4.405 4.405 4.384 0.021 RESID 145 (E): C 176.522 176.522 175.936 0.586 RESID 145 (E): CA 57.964 57.964 57.722 0.242 RESID 145 (E): CB 32.355 32.355 31.150 1.205 RESID 145 (E): H 9.487 9.487 9.036 0.451 RESID 146 (R): N 113.222 113.222 114.511 -1.289 RESID 146 (R): HA 5.061 5.061 4.723 0.338 RESID 146 (R): C 172.055 172.055 174.179 -2.124 RESID 146 (R): CA 54.381 54.381 55.262 -0.881 RESID 146 (R): CB 32.991 32.991 31.786 1.205 RESID 146 (R): H 7.657 7.657 7.829 -0.172 RESID 147 (H): N 125.158 125.158 117.448 7.710 RESID 147 (H): HA 4.632 4.632 4.534 0.098 RESID 147 (H): C 172.407 172.407 172.833 -0.426 RESID 147 (H): CA 54.196 54.196 56.089 -1.893 RESID 147 (H): CB 31.936 31.936 31.744 0.192 RESID 147 (H): H 9.295 9.295 8.602 0.693 RESID 148 (D): N 122.383 122.383 120.002 2.381 RESID 148 (D): HA 6.127 6.127 4.889 1.238 RESID 148 (D): C 174.350 174.350 173.144 1.206 RESID 148 (D): CA 51.947 51.947 52.899 -0.952 RESID 148 (D): CB 42.968 42.968 44.783 -1.815 RESID 148 (D): H 8.879 8.879 8.224 0.655 RESID 149 (L): N 121.444 121.444 123.881 -2.437 RESID 149 (L): HA 5.289 5.289 5.091 0.198 RESID 149 (L): C 174.289 174.289 174.048 0.241 RESID 149 (L): CA 53.858 53.858 53.386 0.472 RESID 149 (L): CB 47.868 47.868 46.654 1.214 RESID 149 (L): H 8.916 8.916 8.121 0.795 RESID 150 (A): N 128.498 128.498 128.390 0.108 RESID 150 (A): HA 6.030 6.030 5.525 0.505 RESID 150 (A): C 176.044 176.044 175.479 0.565 RESID 150 (A): CA 49.401 49.401 50.441 -1.040 RESID 150 (A): CB 21.823 21.823 22.228 -0.405 RESID 150 (A): H 9.920 9.920 9.178 0.742 RESID 151 (S): N 116.937 116.937 118.270 -1.333 RESID 151 (S): HA 5.812 5.812 5.249 0.563 RESID 151 (S): C 173.367 173.367 173.617 -0.250 RESID 151 (S): CA 56.394 56.394 55.935 0.459 RESID 151 (S): CB 65.448 65.448 64.910 0.537 RESID 151 (S): H 9.360 9.360 8.226 1.134 RESID 152 (V): N 126.011 126.011 128.023 -2.012 RESID 152 (V): HA 5.409 5.409 4.856 0.553 RESID 152 (V): C 175.735 175.735 174.990 0.745 RESID 152 (V): CA 60.163 60.163 61.127 -0.964 RESID 152 (V): CB 35.920 35.920 34.233 1.687 RESID 152 (V): H 9.558 9.558 9.212 0.346 RESID 153 (T): N 118.998 118.998 123.003 -4.005 RESID 153 (T): HA 4.723 4.723 4.859 -0.136 RESID 153 (T): C 171.746 171.746 173.156 -1.410 RESID 153 (T): CA 61.221 61.221 61.455 -0.233 RESID 153 (T): CB 69.300 69.300 72.530 -3.230 RESID 153 (T): H 8.960 8.960 8.952 0.008 RESID 154 (T): N 109.883 109.883 115.782 -5.899 RESID 154 (T): HA 5.636 5.636 5.490 0.146 RESID 154 (T): C 173.904 173.904 173.523 0.381 RESID 154 (T): CA 58.391 58.391 59.346 -0.955 RESID 154 (T): CB 71.387 71.387 70.902 0.485 RESID 154 (T): H 7.940 7.940 8.370 -0.430 RESID 155 (N): N 115.138 115.138 119.293 -4.155 RESID 155 (N): HA 4.906 4.906 4.774 0.132 RESID 155 (N): C 174.994 174.994 175.317 -0.323 RESID 155 (N): CA 54.345 54.345 53.050 1.295 RESID 155 (N): CB 41.807 41.807 40.780 1.027 RESID 155 (N): H 8.938 8.938 8.502 0.436 RESID 156 (R): N 125.040 125.040 126.693 -1.653 RESID 156 (R): HA 3.957 3.957 3.897 0.060 RESID 156 (R): C 175.870 175.870 175.683 0.187 RESID 156 (R): CA 57.124 57.124 57.185 -0.061 RESID 156 (R): CB 27.659 27.659 28.969 -1.310 RESID 156 (R): H 9.364 9.364 9.081 0.283 RESID 157 (G): N 104.408 104.408 102.458 1.950 RESID 157 (G): C 173.563 173.563 174.110 -0.547 RESID 157 (G): CA 45.821 45.821 45.163 0.658 RESID 157 (G): H 8.862 8.862 8.553 0.309 RESID 158 (K): N 117.999 117.999 120.996 -2.997 RESID 158 (K): HA 4.960 4.960 4.928 0.032 RESID 158 (K): C 174.527 174.527 175.531 -1.004 RESID 158 (K): CA 53.722 53.722 54.938 -1.216 RESID 158 (K): CB 34.864 34.864 34.084 0.780 RESID 158 (K): H 7.718 7.718 7.820 -0.102 RESID 159 (L): N 124.332 124.332 127.112 -2.780 RESID 159 (L): HA 4.630 4.630 4.495 0.135 RESID 159 (L): C 175.337 175.337 175.177 0.160 RESID 159 (L): CA 54.238 54.238 54.149 0.089 RESID 159 (L): CB 43.872 43.872 43.564 0.308 RESID 159 (L): H 9.006 9.006 9.114 -0.108 RESID 160 (I): N 128.619 128.619 127.874 0.745 RESID 160 (I): HA 4.729 4.729 4.420 0.309 RESID 160 (I): C 173.414 173.414 174.519 -1.105 RESID 160 (I): CA 61.233 61.233 60.626 0.607 RESID 160 (I): CB 40.184 40.184 40.760 -0.576 RESID 160 (I): H 9.129 9.129 9.155 -0.026 RESID 161 (T): N 122.266 122.266 122.630 -0.364 RESID 161 (T): HA 4.797 4.797 5.329 -0.532 RESID 161 (T): C 171.903 171.903 173.190 -1.287 RESID 161 (T): CA 61.666 61.666 60.871 0.795 RESID 161 (T): CB 70.025 70.025 71.616 -1.591 RESID 161 (T): H 8.818 8.818 8.225 0.593 RESID 162 (F): N 130.742 130.742 126.072 4.670 RESID 162 (F): HA 4.790 4.790 4.730 0.060 RESID 162 (F): C 173.404 173.404 173.606 -0.202 RESID 162 (F): CA 55.220 55.220 56.327 -1.107 RESID 162 (F): CB 39.740 39.740 41.033 -1.293 RESID 162 (F): H 9.219 9.219 8.696 0.523 RESID 163 (D): N 127.154 127.154 127.541 -0.387 RESID 163 (D): HA 4.956 4.956 5.342 -0.386 RESID 163 (D): C 174.933 174.933 174.649 0.284 RESID 163 (D): CA 53.410 53.410 52.824 0.586 RESID 163 (D): CB 43.324 43.324 42.578 0.746 RESID 163 (D): H 8.862 8.862 8.535 0.327 RESID 164 (L): N 131.658 131.658 127.755 3.903 RESID 164 (L): HA 4.595 4.595 4.831 -0.236 RESID 164 (L): C 174.511 174.511 175.290 -0.779 RESID 164 (L): CA 53.971 53.971 54.394 -0.423 RESID 164 (L): CB 43.097 43.097 45.157 -2.060 RESID 164 (L): H 8.938 8.938 8.674 0.264 RESID 165 (S): N 114.966 114.966 117.912 -2.946 RESID 165 (S): HA 5.186 5.186 5.115 0.071 RESID 165 (S): C 173.417 173.417 173.238 0.179 RESID 165 (S): CA 56.600 56.600 57.204 -0.604 RESID 165 (S): CB 67.205 67.205 65.010 2.195 RESID 165 (S): H 8.995 8.995 8.872 0.123 RESID 166 (T): N 118.620 118.620 122.012 -3.392 RESID 166 (T): HA 5.144 5.144 4.760 0.384 RESID 166 (T): C 173.151 173.151 173.488 -0.337 RESID 166 (T): CA 60.362 60.362 61.784 -1.422 RESID 166 (T): CB 69.214 69.214 73.043 -3.830 RESID 166 (T): H 8.614 8.614 7.933 0.681 RESID 167 (A): N 124.595 124.595 125.953 -1.358 RESID 167 (A): HA 4.605 4.605 4.277 0.328 RESID 167 (A): C 179.460 179.460 178.299 1.161 RESID 167 (A): CA 51.556 51.556 52.900 -1.343 RESID 167 (A): CB 20.258 20.258 19.424 0.834 RESID 167 (A): H 8.107 8.107 8.747 -0.640 RESID 168 (E): N 123.906 123.906 121.959 1.947 RESID 168 (E): HA 4.498 4.498 4.031 0.467 RESID 168 (E): C 178.587 178.587 178.062 0.525 RESID 168 (E): CA 58.946 58.946 59.392 -0.446 RESID 168 (E): CB 28.707 28.707 29.316 -0.609 RESID 168 (E): H 8.471 8.471 9.093 -0.622 RESID 169 (D): N 114.005 114.005 119.296 -5.291 RESID 169 (D): HA 4.483 4.483 4.464 0.019 RESID 169 (D): C 177.260 177.260 177.576 -0.316 RESID 169 (D): CA 55.918 55.918 56.530 -0.612 RESID 169 (D): CB 40.085 40.085 40.189 -0.104 RESID 169 (D): H 8.575 8.575 8.900 -0.325 RESID 170 (R): N 118.283 118.283 117.005 1.278 RESID 170 (R): HA 4.331 4.331 4.667 -0.336 RESID 170 (R): C 177.094 177.094 177.356 -0.262 RESID 170 (R): CA 55.836 55.836 55.673 0.163 RESID 170 (R): CB 31.984 31.984 30.752 1.232 RESID 170 (R): H 7.663 7.663 7.548 0.115 RESID 171 (W): N 122.336 122.336 123.322 -0.986 RESID 171 (W): HA 3.910 3.910 4.455 -0.545 RESID 171 (W): C 175.820 175.820 176.347 -0.527 RESID 171 (W): CA 60.876 60.876 61.495 -0.619 RESID 171 (W): CB 29.408 29.408 29.300 0.108 RESID 171 (W): H 7.689 7.689 7.914 -0.225 RESID 172 (D): N 114.179 114.179 116.848 -2.669 RESID 172 (D): HA 4.017 4.017 4.479 -0.462 RESID 172 (D): C 178.442 178.442 179.234 -0.792 RESID 172 (D): CA 57.503 57.503 57.153 0.350 RESID 172 (D): CB 40.164 40.164 41.045 -0.881 RESID 172 (D): H 8.690 8.690 8.364 0.326 RESID 173 (T): N 114.661 114.661 116.053 -1.392 RESID 173 (T): HA 3.990 3.990 4.128 -0.138 RESID 173 (T): C 175.985 175.985 175.742 0.243 RESID 173 (T): CA 65.585 65.585 65.317 0.268 RESID 173 (T): CB 69.076 69.076 69.199 -0.123 RESID 173 (T): H 7.635 7.635 7.770 -0.135 RESID 174 (V): N 113.687 113.687 114.638 -0.951 RESID 174 (V): HA 4.277 4.277 4.298 -0.021 RESID 174 (V): C 176.185 176.185 175.043 1.142 RESID 174 (V): CA 61.444 61.444 60.080 1.364 RESID 174 (V): CB 33.153 33.153 30.453 2.700 RESID 174 (V): H 7.447 7.447 7.826 -0.379 RESID 175 (K): N 123.084 123.084 120.774 2.310 RESID 175 (K): HA 2.844 2.844 3.526 -0.682 RESID 175 (K): C 177.321 177.321 178.024 -0.703 RESID 175 (K): CA 60.219 60.219 59.703 0.516 RESID 175 (K): CB 30.195 30.195 31.508 -1.312 RESID 175 (K): H 7.548 7.548 7.027 0.521 RESID 176 (S): N 114.046 114.046 115.271 -1.225 RESID 176 (S): HA 3.820 3.820 4.158 -0.338 RESID 176 (S): C 176.927 176.927 176.337 0.590 RESID 176 (S): CA 61.600 61.600 60.075 1.525 RESID 176 (S): CB 62.048 62.048 62.537 -0.489 RESID 176 (S): H 8.161 8.161 8.155 0.006 RESID 177 (L): N 126.125 126.125 122.298 3.827 RESID 177 (L): HA 4.173 4.173 3.738 0.435 RESID 177 (L): C 178.403 178.403 178.025 0.378 RESID 177 (L): CA 57.702 57.702 57.425 0.277 RESID 177 (L): CB 41.076 41.076 41.372 -0.296 RESID 177 (L): H 7.587 7.587 6.907 0.680 RESID 178 (F): N 119.582 119.582 117.011 2.571 RESID 178 (F): HA 4.282 4.282 3.939 0.343 RESID 178 (F): C 177.277 177.277 177.776 -0.499 RESID 178 (F): CA 58.710 58.710 61.420 -2.710 RESID 178 (F): CB 35.540 35.540 37.493 -1.953 RESID 178 (F): H 9.067 9.067 6.739 2.328 RESID 179 (D): N 120.599 120.599 119.700 0.899 RESID 179 (D): HA 4.340 4.340 4.448 -0.108 RESID 179 (D): C 179.216 179.216 179.093 0.123 RESID 179 (D): CA 57.902 57.902 57.461 0.441 RESID 179 (D): CB 40.957 40.957 40.196 0.761 RESID 179 (D): H 8.578 8.578 7.698 0.880 RESID 180 (T): N 118.300 118.300 118.247 0.053 RESID 180 (T): HA 3.849 3.849 3.900 -0.051 RESID 180 (T): C 176.875 176.875 176.524 0.351 RESID 180 (T): CA 66.977 66.977 67.338 -0.361 RESID 180 (T): CB 68.886 68.886 68.909 -0.023 RESID 180 (T): H 7.771 7.771 8.319 -0.548 RESID 181 (V): N 123.234 123.234 122.275 0.959 RESID 181 (V): HA 3.594 3.594 3.582 0.012 RESID 181 (V): C 180.016 180.016 177.784 2.232 RESID 181 (V): CA 66.756 66.756 66.378 0.378 RESID 181 (V): CB 31.712 31.712 31.515 0.197 RESID 181 (V): H 8.831 8.831 8.319 0.512 RESID 182 (A): N 124.654 124.654 120.408 4.246 RESID 182 (A): HA 4.262 4.262 3.548 0.714 RESID 182 (A): C 180.510 180.510 179.585 0.925 RESID 182 (A): CA 56.459 56.459 54.940 1.519 RESID 182 (A): CB 17.563 17.563 18.064 -0.501 RESID 182 (A): H 9.662 9.662 7.767 1.895 RESID 183 (S): N 112.325 112.325 113.611 -1.286 RESID 183 (S): HA 4.173 4.173 4.425 -0.252 RESID 183 (S): C 173.817 173.817 176.408 -2.591 RESID 183 (S): CA 61.155 61.155 60.629 0.526 RESID 183 (S): CB 63.140 63.140 63.346 -0.206 RESID 183 (S): H 7.988 7.988 8.188 -0.201 RESID 184 (S): N 117.332 117.332 116.084 1.248 RESID 184 (S): HA 4.356 4.356 4.416 -0.060 RESID 184 (S): C 174.163 174.163 175.722 -1.559 RESID 184 (S): CA 59.502 59.502 59.801 -0.299 RESID 184 (S): CB 63.416 63.416 63.492 -0.076 RESID 184 (S): H 7.766 7.766 8.179 -0.413 RESID 185 (F): N 124.827 124.827 121.810 3.017 RESID 185 (F): HA 5.163 5.163 4.926 0.237 RESID 185 (F): C 174.545 174.545 175.281 -0.736 RESID 185 (F): CA 57.502 57.502 58.253 -0.751 RESID 185 (F): CB 38.390 38.390 39.966 -1.576 RESID 185 (F): H 7.101 7.101 7.704 -0.603 RESID 186 (H): N 127.050 127.050 120.672 6.378 RESID 186 (H): HA 5.153 5.153 4.583 0.570 RESID 186 (H): C 172.836 172.836 173.290 -0.454 RESID 186 (H): CA 54.156 54.156 54.955 -0.798 RESID 186 (H): CB 32.003 32.003 34.021 -2.018 RESID 186 (H): H 8.645 8.645 8.914 -0.269 RESID 187 (V): N 114.268 114.268 118.367 -4.099 RESID 187 (V): HA 5.160 5.160 5.266 -0.106 RESID 187 (V): C 174.449 174.449 174.347 0.102 RESID 187 (V): CA 58.353 58.353 58.818 -0.465 RESID 187 (V): CB 33.409 33.409 34.699 -1.290 RESID 187 (V): H 7.466 7.466 7.396 0.070 N HA C CA CB H RESID 21 (L): 3.696 0.261 0.208 -0.081 0.529 0.833 RESID 22 (G): 2.169 ----- 0.796 0.836 ----- 0.993 RESID 23 (S): 0.233 -0.057 0.600 0.410 0.215 -0.270 RESID 24 (C): -1.187 -0.065 -0.024 -1.360 0.559 0.171 RESID 25 (G): -0.346 ----- 0.952 0.591 ----- 0.131 RESID 26 (G): 1.729 ----- 0.211 0.361 ----- 0.188 RESID 27 (V): -1.681 -0.246 1.016 0.615 -0.026 0.375 RESID 28 (G): -1.450 ----- 0.911 0.292 ----- 0.445 RESID 29 (I): -2.556 -0.173 0.810 -0.307 1.856 -0.385 RESID 30 (A): -2.924 -0.213 2.042 1.211 -1.556 0.517 RESID 31 (S): -1.056 -0.204 0.557 0.488 -0.903 -0.273 RESID 32 (L): 0.664 0.299 0.055 -0.365 -0.386 -0.492 RESID 33 (Q): 0.711 -0.100 -0.977 -0.292 -0.582 1.093 RESID 34 (R): -2.917 0.195 0.898 0.529 0.231 -0.190 RESID 35 (Y): 0.792 -0.123 0.252 0.165 0.017 0.480 RESID 36 (S): -0.967 -0.245 -0.456 -0.233 -1.380 -0.397 RESID 37 (D): 2.327 -0.382 -0.608 -1.173 -2.256 0.180 RESID 38 (T): 3.209 0.312 0.123 -0.992 -0.433 -0.064 RESID 39 (K): 4.074 0.108 0.391 -0.266 -0.239 0.030 RESID 40 (D): 3.405 0.272 -0.387 0.497 1.095 0.221 RESID 41 (G): 1.181 ----- -0.886 1.447 ----- -0.717 RESID 42 (Y): -4.155 -0.503 0.067 1.218 0.282 -0.264 RESID 43 (E): -3.177 0.313 -1.099 -0.823 -0.422 0.035 RESID 44 (F): -3.803 -0.354 -0.001 -0.121 -1.793 -0.056 RESID 45 (L): -3.567 0.594 -0.597 -1.206 0.379 0.437 RESID 46 (Y): -9.388 -0.013 -0.826 0.924 -0.354 0.473 RESID 47 (P): ----- 0.073 0.240 0.400 -0.734 ----- RESID 48 (N): 0.020 -0.045 -0.051 2.256 0.522 0.319 RESID 49 (G): 4.894 ----- 0.546 0.086 ----- 0.016 RESID 50 (W): 1.681 0.062 -1.077 0.948 -0.097 0.308 RESID 51 (I): -0.250 0.055 0.883 -0.407 1.024 0.887 RESID 52 (G): 0.779 ----- 0.136 1.307 ----- 0.362 RESID 53 (V): -1.983 -0.014 -0.155 -0.430 -0.178 -0.970 RESID 54 (D): -1.072 -0.035 0.807 0.090 -0.266 -0.171 RESID 55 (V): -0.021 -0.323 1.741 1.226 -0.061 -0.244 RESID 56 (K): 1.050 -0.044 0.071 0.496 -0.810 0.388 RESID 57 (G): -0.508 ----- 0.092 0.698 ----- -0.239 RESID 58 (A): 0.318 -0.052 0.033 0.881 0.039 0.296 RESID 59 (S): -0.305 0.328 -1.345 -1.412 0.272 -0.059 RESID 60 (P): ----- -0.023 0.306 0.433 -0.544 ----- RESID 61 (G): 0.413 ----- -0.053 0.618 ----- 0.293 RESID 62 (V): -1.616 0.445 0.193 -0.952 0.506 0.209 RESID 63 (D): 1.674 0.027 0.641 0.503 0.666 0.979 RESID 64 (V): -1.933 0.074 -0.834 0.225 0.230 0.026 RESID 65 (V): 0.994 0.806 1.158 -0.157 3.010 0.233 RESID 66 (F): -3.822 0.079 -0.586 0.235 1.756 -0.404 RESID 67 (R): -4.154 0.012 -0.181 -0.693 0.537 0.755 RESID 68 (D): -1.152 -0.005 0.497 2.239 1.506 -0.860 RESID 69 (L): -0.902 -0.037 -1.039 0.261 0.958 0.088 RESID 70 (I): 1.808 0.168 0.163 -1.243 0.993 0.410 RESID 71 (E): 5.009 -0.150 -0.135 -0.350 -1.337 0.588 RESID 72 (R): -2.546 -0.018 -0.183 -0.744 -0.363 -0.405 RESID 73 (D): -1.822 0.039 -2.560 -1.323 0.185 -0.020 RESID 74 (E): 3.828 0.975 -1.103 -0.073 1.814 0.325 RESID 75 (N): -4.263 -0.138 -1.138 0.280 -0.156 0.464 RESID 76 (L): -7.287 0.186 0.286 -0.915 -0.341 0.394 RESID 77 (S): -4.676 0.578 0.158 -0.201 1.050 -0.749 RESID 78 (V): -4.568 0.652 0.313 0.101 -0.053 0.166 RESID 79 (I): 0.905 0.049 1.347 -0.016 0.964 1.415 RESID 80 (I): 2.566 0.103 0.576 2.031 0.948 0.171 RESID 81 (S): 1.525 0.168 0.572 -0.690 -0.760 0.016 RESID 82 (E): 0.704 -0.175 0.047 1.962 -0.580 0.192 RESID 83 (I): 0.473 -0.033 -1.005 0.619 1.840 0.251 RESID 84 (P): ----- -0.008 0.763 0.075 -0.379 ----- RESID 85 (S): -2.050 -0.028 -0.280 -0.168 -0.002 -0.169 RESID 86 (D): -0.306 -0.147 0.221 -0.854 -0.807 0.131 RESID 87 (K): 1.475 0.039 0.708 -0.204 -2.422 0.376 RESID 88 (T): -0.133 -0.051 -0.191 1.483 -0.748 0.372 RESID 89 (L): -0.749 0.018 -0.117 -0.680 0.685 -0.946 RESID 90 (T): -3.706 0.161 0.856 -1.440 0.136 -0.034 RESID 91 (D): 0.895 0.078 -0.879 -0.329 1.035 -0.343 RESID 92 (L): 0.455 0.200 0.139 -0.917 -1.434 0.057 RESID 93 (G): 4.487 ----- 2.022 -0.736 ----- 0.383 RESID 94 (T): 1.906 -0.377 -1.621 1.140 -0.495 0.671 RESID 95 (A): -1.023 -0.557 -0.382 -0.052 -0.663 -0.126 RESID 96 (T): -4.315 -0.507 -1.334 -0.432 -0.153 0.058 RESID 97 (D): 0.824 -0.205 1.085 0.625 -0.248 -0.587 RESID 98 (V): 1.691 -0.336 0.287 0.071 -0.054 -0.334 RESID 99 (G): 0.682 ----- -1.024 1.613 ----- 0.756 RESID 100 (Y): -0.441 0.034 0.933 0.284 -1.066 0.889 RESID 101 (R): 1.980 0.104 0.148 -0.230 -0.429 -0.060 RESID 102 (F): -0.573 0.124 0.510 -0.913 -0.950 -0.133 RESID 103 (M): 0.049 0.040 -0.248 -0.119 2.488 0.603 RESID 104 (K): -1.451 0.061 -0.977 -0.319 -0.693 -0.277 RESID 105 (T): -1.925 0.053 0.251 -0.435 0.253 -0.094 RESID 106 (V): 1.537 0.062 1.329 -0.195 -0.004 0.072 RESID 107 (N): 1.738 0.061 0.974 0.837 0.229 0.203 RESID 108 (D): 0.781 0.163 0.405 -0.622 -0.615 0.579 RESID 109 (A): 1.838 0.169 -0.711 -1.037 -0.950 0.129 RESID 110 (S): 0.530 0.269 -1.885 -0.781 1.277 0.007 RESID 111 (Q): 0.554 0.309 -0.700 -1.443 1.056 0.018 RESID 112 (G): -1.395 ----- -0.558 -0.469 ----- 0.225 RESID 113 (D): -0.741 -0.304 -0.787 0.086 -1.888 0.303 RESID 114 (R): -1.382 0.498 0.854 -1.051 1.448 -0.277 RESID 115 (Q): 0.264 -0.035 -0.659 0.171 -1.192 0.756 RESID 116 (A): 4.274 0.212 0.004 0.209 0.793 1.335 RESID 117 (E): -1.211 -0.033 -0.599 -0.222 0.482 0.668 RESID 118 (L): -1.437 -0.138 0.022 0.673 0.574 0.025 RESID 119 (I): -0.559 0.259 -0.536 -1.241 0.500 0.381 RESID 120 (N): 0.336 0.174 -0.614 1.169 2.570 -0.040 RESID 121 (A): 4.366 0.430 -0.681 -0.583 1.301 -0.258 RESID 122 (E): 0.904 0.119 -0.536 -0.142 0.044 0.467 RESID 123 (A): 0.923 0.120 -0.104 0.219 1.031 0.543 RESID 124 (R): 0.498 0.089 -1.589 -0.397 -0.773 0.189 RESID 125 (D): -0.551 -0.481 0.554 -0.086 0.883 -0.059 RESID 126 (E): 0.864 0.033 -0.317 -0.495 -3.272 -0.110 RESID 127 (D): 2.688 -0.034 -1.139 0.421 0.195 -0.125 RESID 128 (G): 3.176 ----- -0.638 -0.002 ----- 0.275 RESID 129 (Q): 3.043 -0.197 -0.530 -0.420 -1.700 -0.472 RESID 130 (V): 6.549 0.030 0.750 1.006 -0.665 0.066 RESID 131 (Y): 1.765 0.148 0.436 0.293 1.095 -0.250 RESID 132 (Y): -2.827 0.686 -0.117 -1.735 -1.276 0.022 RESID 133 (T): -0.713 0.856 1.447 -0.385 -0.613 0.007 RESID 134 (L): -0.578 0.502 -0.065 -1.271 -0.244 1.110 RESID 135 (E): -2.517 0.851 0.653 -0.778 -0.060 0.711 RESID 136 (Y): 2.615 -0.281 -2.364 0.145 0.340 0.327 RESID 137 (R): -1.453 0.698 -0.399 -1.208 -1.028 0.152 RESID 138 (V): -0.729 -0.013 -0.343 0.587 0.140 -0.081 RESID 139 (L): 4.143 -0.070 1.591 0.487 -1.268 0.799 RESID 140 (V): -0.731 0.085 -0.124 0.895 1.231 0.340 RESID 141 (G): 0.254 ----- 0.224 0.491 ----- 0.360 RESID 142 (D): -0.408 -0.102 0.313 0.695 0.359 0.222 RESID 143 (N): -0.363 -0.057 0.296 -0.107 -0.547 -0.221 RESID 144 (V): 1.326 0.178 0.494 -0.803 ----- 0.317 RESID 145 (E): 2.017 0.021 0.586 0.242 1.205 0.451 RESID 146 (R): -1.289 0.338 -2.124 -0.881 1.205 -0.172 RESID 147 (H): 7.710 0.098 -0.426 -1.893 0.192 0.693 RESID 148 (D): 2.381 1.238 1.206 -0.952 -1.815 0.655 RESID 149 (L): -2.437 0.198 0.241 0.472 1.214 0.795 RESID 150 (A): 0.108 0.505 0.565 -1.040 -0.405 0.742 RESID 151 (S): -1.333 0.563 -0.250 0.459 0.537 1.134 RESID 152 (V): -2.012 0.553 0.745 -0.964 1.687 0.346 RESID 153 (T): -4.005 -0.136 -1.410 -0.233 -3.230 0.008 RESID 154 (T): -5.899 0.146 0.381 -0.955 0.485 -0.430 RESID 155 (N): -4.155 0.132 -0.323 1.295 1.027 0.436 RESID 156 (R): -1.653 0.060 0.187 -0.061 -1.310 0.283 RESID 157 (G): 1.950 ----- -0.547 0.658 ----- 0.309 RESID 158 (K): -2.997 0.032 -1.004 -1.216 0.780 -0.102 RESID 159 (L): -2.780 0.135 0.160 0.089 0.308 -0.108 RESID 160 (I): 0.745 0.309 -1.105 0.607 -0.576 -0.026 RESID 161 (T): -0.364 -0.532 -1.287 0.795 -1.591 0.593 RESID 162 (F): 4.670 0.060 -0.202 -1.107 -1.293 0.523 RESID 163 (D): -0.387 -0.386 0.284 0.586 0.746 0.327 RESID 164 (L): 3.903 -0.236 -0.779 -0.423 -2.060 0.264 RESID 165 (S): -2.946 0.071 0.179 -0.604 2.195 0.123 RESID 166 (T): -3.392 0.384 -0.337 -1.422 -3.830 0.681 RESID 167 (A): -1.358 0.328 1.161 -1.343 0.834 -0.640 RESID 168 (E): 1.947 0.467 0.525 -0.446 -0.609 -0.622 RESID 169 (D): -5.291 0.019 -0.316 -0.612 -0.104 -0.325 RESID 170 (R): 1.278 -0.336 -0.262 0.163 1.232 0.115 RESID 171 (W): -0.986 -0.545 -0.527 -0.619 0.108 -0.225 RESID 172 (D): -2.669 -0.462 -0.792 0.350 -0.881 0.326 RESID 173 (T): -1.392 -0.138 0.243 0.268 -0.123 -0.135 RESID 174 (V): -0.951 -0.021 1.142 1.364 2.700 -0.379 RESID 175 (K): 2.310 -0.682 -0.703 0.516 -1.312 0.521 RESID 176 (S): -1.225 -0.338 0.590 1.525 -0.489 0.006 RESID 177 (L): 3.827 0.435 0.378 0.277 -0.296 0.680 RESID 178 (F): 2.571 0.343 -0.499 -2.710 -1.953 2.328 RESID 179 (D): 0.899 -0.108 0.123 0.441 0.761 0.880 RESID 180 (T): 0.053 -0.051 0.351 -0.361 -0.023 -0.548 RESID 181 (V): 0.959 0.012 2.232 0.378 0.197 0.512 RESID 182 (A): 4.246 0.714 0.925 1.519 -0.501 1.895 RESID 183 (S): -1.286 -0.252 -2.591 0.526 -0.206 -0.201 RESID 184 (S): 1.248 -0.060 -1.559 -0.299 -0.076 -0.413 RESID 185 (F): 3.017 0.237 -0.736 -0.751 -1.576 -0.603 RESID 186 (H): 6.378 0.570 -0.454 -0.798 -2.018 -0.269 RESID 187 (V): -4.099 -0.106 0.102 -0.465 -1.290 0.070 DATA CS_STAT_INFO N RMS: 2.648 ppm Count: 164 Average Difference: 0.041 +/- 2.656 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 183 Average Difference: -0.084 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.851 ppm Count: 168 Average Difference: 0.051 +/- 0.852 ppm DATA CS_STAT_INFO CA RMS: 0.851 ppm Count: 168 Average Difference: 0.044 +/- 0.853 ppm DATA CS_STAT_INFO CB RMS: 1.144 ppm Count: 152 Average Difference: 0.058 +/- 1.146 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 164 Average Difference: -0.179 +/- 0.493 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 20 (P): HA 4.472 4.472 4.940 -0.468 RESID 20 (P): C 177.006 177.006 176.638 0.368 RESID 20 (P): CA 63.040 63.040 63.044 -0.004 RESID 20 (P): CB 32.064 32.064 33.343 -1.280 RESID 21 (L): N 122.423 122.423 121.023 1.400 RESID 21 (L): HA 4.341 4.341 4.787 -0.446 RESID 21 (L): C 177.928 177.928 177.158 0.770 RESID 21 (L): CA 55.318 55.318 53.868 1.450 RESID 21 (L): CB 42.266 42.266 41.885 0.381 RESID 21 (L): H 8.551 8.551 8.168 0.383 RESID 22 (G): N 109.759 109.759 108.044 1.715 RESID 22 (G): C 174.309 174.309 173.652 0.657 RESID 22 (G): CA 45.230 45.230 44.708 0.522 RESID 22 (G): H 8.423 8.423 8.268 0.155 RESID 23 (S): N 115.538 115.538 114.125 1.413 RESID 23 (S): HA 4.488 4.488 4.585 -0.097 RESID 23 (S): C 174.841 174.841 175.277 -0.436 RESID 23 (S): CA 58.329 58.329 57.652 0.677 RESID 23 (S): CB 63.957 63.957 66.428 -2.471 RESID 23 (S): H 8.233 8.233 8.365 -0.132 RESID 24 (C): N 120.699 120.699 119.347 1.352 RESID 24 (C): HA 4.542 4.542 4.387 0.155 RESID 24 (C): C 175.079 175.079 175.595 -0.516 RESID 24 (C): CA 58.717 58.717 60.014 -1.297 RESID 24 (C): CB 27.969 27.969 27.907 0.062 RESID 24 (C): H 8.493 8.493 8.560 -0.067 RESID 25 (G): N 110.895 110.895 107.017 3.878 RESID 25 (G): C 174.402 174.402 173.003 1.399 RESID 25 (G): CA 45.478 45.478 45.257 0.221 RESID 25 (G): H 8.449 8.449 8.231 0.218 RESID 26 (G): N 108.733 108.733 107.227 1.506 RESID 26 (G): C 174.113 174.113 173.412 0.701 RESID 26 (G): CA 45.180 45.180 45.324 -0.144 RESID 26 (G): H 8.236 8.236 8.223 0.013 RESID 27 (V): N 118.903 118.903 121.402 -2.499 RESID 27 (V): HA 4.124 4.124 4.452 -0.328 RESID 27 (V): C 176.630 176.630 176.477 0.153 RESID 27 (V): CA 62.385 62.385 61.657 0.728 RESID 27 (V): CB 32.521 32.521 34.685 -2.164 RESID 27 (V): H 8.019 8.019 8.081 -0.062 RESID 28 (G): N 112.317 112.317 114.579 -2.262 RESID 28 (G): C 174.378 174.378 174.386 -0.008 RESID 28 (G): CA 45.346 45.346 45.057 0.289 RESID 28 (G): H 8.483 8.483 8.383 0.100 RESID 29 (I): N 119.788 119.788 116.584 3.204 RESID 29 (I): HA 4.081 4.081 4.414 -0.333 RESID 29 (I): C 176.168 176.168 174.345 1.823 RESID 29 (I): CA 61.412 61.412 59.968 1.444 RESID 29 (I): CB 38.557 38.557 39.619 -1.062 RESID 29 (I): H 7.948 7.948 7.728 0.220 RESID 30 (A): N 126.009 126.009 124.695 1.314 RESID 30 (A): HA 4.288 4.288 4.578 -0.290 RESID 30 (A): C 177.504 177.504 176.877 0.627 RESID 30 (A): CA 52.865 52.865 52.007 0.858 RESID 30 (A): CB 18.966 18.966 20.024 -1.058 RESID 30 (A): H 8.247 8.247 8.367 -0.120 RESID 31 (S): N 113.949 113.949 114.839 -0.890 RESID 31 (S): HA 4.392 4.392 4.647 -0.255 RESID 31 (S): C 173.644 173.644 172.567 1.077 RESID 31 (S): CA 58.329 58.329 57.877 0.452 RESID 31 (S): CB 63.609 63.609 65.200 -1.591 RESID 31 (S): H 8.045 8.045 7.982 0.063 RESID 32 (L): N 122.240 122.240 123.567 -1.327 RESID 32 (L): HA 4.545 4.545 4.194 0.351 RESID 32 (L): C 176.001 176.001 176.355 -0.354 RESID 32 (L): CA 53.877 53.877 54.216 -0.339 RESID 32 (L): CB 44.245 44.245 42.910 1.335 RESID 32 (L): H 7.749 7.749 8.401 -0.652 RESID 33 (Q): N 120.685 120.685 120.691 -0.006 RESID 33 (Q): HA 4.382 4.382 4.468 -0.086 RESID 33 (Q): C 172.944 172.944 173.874 -0.930 RESID 33 (Q): CA 53.461 53.461 53.755 -0.294 RESID 33 (Q): CB 30.743 30.743 31.102 -0.360 RESID 33 (Q): H 8.780 8.780 8.385 0.395 RESID 34 (R): N 120.341 120.341 119.678 0.663 RESID 34 (R): HA 4.904 4.904 4.836 0.068 RESID 34 (R): C 175.846 175.846 174.538 1.308 RESID 34 (R): CA 55.701 55.701 54.857 0.844 RESID 34 (R): CB 32.742 32.742 33.165 -0.423 RESID 34 (R): H 8.274 8.274 8.330 -0.056 RESID 35 (Y): N 128.733 128.733 123.998 4.735 RESID 35 (Y): HA 4.558 4.558 4.698 -0.140 RESID 35 (Y): C 173.307 173.307 173.263 0.044 RESID 35 (Y): CA 57.733 57.733 57.557 0.176 RESID 35 (Y): CB 41.583 41.583 42.011 -0.428 RESID 35 (Y): H 9.104 9.104 8.126 0.978 RESID 36 (S): N 119.150 119.150 118.951 0.199 RESID 36 (S): HA 4.786 4.786 4.875 -0.089 RESID 36 (S): C 172.002 172.002 172.492 -0.490 RESID 36 (S): CA 56.341 56.341 56.637 -0.296 RESID 36 (S): CB 65.327 65.327 65.353 -0.026 RESID 36 (S): H 7.398 7.398 7.706 -0.308 RESID 37 (D): N 124.935 124.935 123.246 1.689 RESID 37 (D): HA 4.671 4.671 4.951 -0.280 RESID 37 (D): C 176.089 176.089 176.720 -0.631 RESID 37 (D): CA 52.809 52.809 53.282 -0.473 RESID 37 (D): CB 42.465 42.465 44.048 -1.583 RESID 37 (D): H 8.607 8.607 8.499 0.108 RESID 38 (T): N 117.032 117.032 117.330 -0.298 RESID 38 (T): HA 4.316 4.316 4.059 0.257 RESID 38 (T): C 175.794 175.794 175.749 0.045 RESID 38 (T): CA 63.123 63.123 64.647 -1.524 RESID 38 (T): CB 68.905 68.905 69.052 -0.147 RESID 38 (T): H 8.470 8.470 8.555 -0.085 RESID 39 (K): N 124.893 124.893 121.560 3.333 RESID 39 (K): HA 4.189 4.189 4.038 0.151 RESID 39 (K): C 177.678 177.678 177.662 0.016 RESID 39 (K): CA 58.795 58.795 59.235 -0.440 RESID 39 (K): CB 31.668 31.668 32.450 -0.782 RESID 39 (K): H 8.201 8.201 7.867 0.334 RESID 40 (D): N 118.183 118.183 114.896 3.287 RESID 40 (D): HA 4.821 4.821 4.548 0.273 RESID 40 (D): C 176.752 176.752 177.135 -0.383 RESID 40 (D): CA 54.879 54.879 54.231 0.648 RESID 40 (D): CB 41.869 41.869 40.779 1.089 RESID 40 (D): H 8.480 8.480 8.501 -0.021 RESID 41 (G): N 108.978 108.978 107.592 1.386 RESID 41 (G): C 172.396 172.396 173.058 -0.662 RESID 41 (G): CA 47.116 47.116 45.614 1.502 RESID 41 (G): H 7.421 7.421 8.309 -0.888 RESID 42 (Y): N 112.046 112.046 116.072 -4.026 RESID 42 (Y): HA 5.394 5.394 5.870 -0.476 RESID 42 (Y): C 173.028 173.028 173.005 0.023 RESID 42 (Y): CA 55.832 55.832 54.249 1.583 RESID 42 (Y): CB 41.854 41.854 41.391 0.463 RESID 42 (Y): H 7.506 7.506 7.852 -0.346 RESID 43 (E): N 117.470 117.470 120.100 -2.630 RESID 43 (E): HA 5.468 5.468 5.101 0.367 RESID 43 (E): C 173.311 173.311 174.435 -1.124 RESID 43 (E): CA 54.231 54.231 54.952 -0.721 RESID 43 (E): CB 33.625 33.625 34.074 -0.449 RESID 43 (E): H 8.934 8.934 8.902 0.032 RESID 44 (F): N 112.795 112.795 116.474 -3.679 RESID 44 (F): HA 4.842 4.842 5.184 -0.342 RESID 44 (F): C 172.776 172.776 173.108 -0.332 RESID 44 (F): CA 56.616 56.616 56.569 0.047 RESID 44 (F): CB 40.449 40.449 41.923 -1.474 RESID 44 (F): H 8.532 8.532 8.269 0.263 RESID 45 (L): N 119.784 119.784 122.257 -2.473 RESID 45 (L): HA 5.520 5.520 4.961 0.559 RESID 45 (L): C 174.965 174.965 176.651 -1.686 RESID 45 (L): CA 52.774 52.774 54.025 -1.251 RESID 45 (L): CB 44.650 44.650 42.380 2.270 RESID 45 (L): H 9.241 9.241 8.967 0.274 RESID 46 (Y): N 113.008 113.008 119.708 -6.700 RESID 46 (Y): HA 4.913 4.913 4.762 0.151 RESID 46 (Y): C 171.354 171.354 171.990 -0.636 RESID 46 (Y): CA 54.757 54.757 54.822 -0.065 RESID 46 (Y): CB 38.147 38.147 38.660 -0.513 RESID 46 (Y): H 8.951 8.951 8.743 0.208 RESID 47 (P): HA 4.007 4.007 4.145 -0.138 RESID 47 (P): C 176.165 176.165 176.160 0.005 RESID 47 (P): CA 63.318 63.318 62.264 1.054 RESID 47 (P): CB 31.340 31.340 32.683 -1.343 RESID 48 (N): N 119.923 119.923 118.874 1.049 RESID 48 (N): HA 4.263 4.263 4.330 -0.067 RESID 48 (N): C 176.347 176.347 176.432 -0.085 RESID 48 (N): CA 55.201 55.201 53.761 1.440 RESID 48 (N): CB 38.588 38.588 37.926 0.662 RESID 48 (N): H 8.163 8.163 7.698 0.465 RESID 49 (G): N 111.442 111.442 106.117 5.325 RESID 49 (G): C 174.985 174.985 174.412 0.573 RESID 49 (G): CA 45.392 45.392 45.267 0.125 RESID 49 (G): H 8.702 8.702 8.667 0.035 RESID 50 (W): N 122.100 122.100 121.644 0.456 RESID 50 (W): HA 5.342 5.342 5.470 -0.128 RESID 50 (W): C 176.370 176.370 177.437 -1.067 RESID 50 (W): CA 57.293 57.293 55.964 1.329 RESID 50 (W): CB 30.104 30.104 30.075 0.029 RESID 50 (W): H 8.008 8.008 7.725 0.283 RESID 51 (I): N 117.163 117.163 121.612 -4.449 RESID 51 (I): HA 4.955 4.955 4.812 0.143 RESID 51 (I): C 175.549 175.549 175.006 0.543 RESID 51 (I): CA 59.228 59.228 59.738 -0.510 RESID 51 (I): CB 42.089 42.089 39.372 2.717 RESID 51 (I): H 9.249 9.249 8.727 0.522 RESID 52 (G): N 111.812 111.812 112.904 -1.092 RESID 52 (G): C 173.956 173.956 173.829 0.127 RESID 52 (G): CA 45.404 45.404 43.943 1.461 RESID 52 (G): H 8.787 8.787 8.509 0.278 RESID 53 (V): N 122.174 122.174 119.283 2.891 RESID 53 (V): HA 4.144 4.144 4.530 -0.386 RESID 53 (V): C 174.921 174.921 174.466 0.455 RESID 53 (V): CA 60.657 60.657 60.286 0.371 RESID 53 (V): CB 34.040 34.040 34.977 -0.937 RESID 53 (V): H 7.763 7.763 7.979 -0.216 RESID 54 (D): N 125.424 125.424 125.247 0.177 RESID 54 (D): HA 4.589 4.589 4.646 -0.057 RESID 54 (D): C 176.890 176.890 176.412 0.478 RESID 54 (D): CA 54.450 54.450 54.111 0.339 RESID 54 (D): CB 41.173 41.173 41.410 -0.237 RESID 54 (D): H 8.425 8.425 8.514 -0.089 RESID 55 (V): N 120.335 120.335 121.638 -1.303 RESID 55 (V): HA 4.168 4.168 4.549 -0.381 RESID 55 (V): C 176.785 176.785 174.873 1.912 RESID 55 (V): CA 61.919 61.919 61.225 0.694 RESID 55 (V): CB 31.790 31.790 31.705 0.085 RESID 55 (V): H 8.215 8.215 8.293 -0.078 RESID 56 (K): N 124.881 124.881 121.424 3.457 RESID 56 (K): HA 4.202 4.202 4.017 0.185 RESID 56 (K): C 177.828 177.828 177.818 0.010 RESID 56 (K): CA 58.003 58.003 57.755 0.248 RESID 56 (K): CB 31.637 31.637 32.209 -0.572 RESID 56 (K): H 8.331 8.331 7.703 0.628 RESID 57 (G): N 111.152 111.152 112.008 -0.856 RESID 57 (G): C 174.253 174.253 173.989 0.264 RESID 57 (G): CA 45.360 45.360 44.770 0.590 RESID 57 (G): H 8.651 8.651 9.042 -0.391 RESID 58 (A): N 123.085 123.085 122.400 0.685 RESID 58 (A): HA 4.383 4.383 4.443 -0.060 RESID 58 (A): C 177.125 177.125 176.945 0.180 RESID 58 (A): CA 52.354 52.354 51.243 1.111 RESID 58 (A): CB 19.617 19.617 19.640 -0.022 RESID 58 (A): H 7.839 7.839 7.667 0.172 RESID 59 (S): N 115.088 115.088 115.845 -0.757 RESID 59 (S): HA 4.688 4.688 4.396 0.292 RESID 59 (S): C 171.885 171.885 173.128 -1.243 RESID 59 (S): CA 56.951 56.951 57.659 -0.708 RESID 59 (S): CB 63.123 63.123 62.375 0.748 RESID 59 (S): H 8.186 8.186 8.254 -0.068 RESID 60 (P): HA 4.349 4.349 4.202 0.147 RESID 60 (P): C 177.660 177.660 177.600 0.060 RESID 60 (P): CA 64.225 64.225 64.397 -0.172 RESID 60 (P): CB 31.541 31.541 31.821 -0.280 RESID 61 (G): N 111.997 111.997 111.135 0.862 RESID 61 (G): C 174.070 174.070 174.193 -0.123 RESID 61 (G): CA 45.614 45.614 44.952 0.662 RESID 61 (G): H 8.730 8.730 8.604 0.126 RESID 62 (V): N 120.539 120.539 123.179 -2.640 RESID 62 (V): HA 4.277 4.277 3.777 0.500 RESID 62 (V): C 175.277 175.277 174.965 0.312 RESID 62 (V): CA 62.927 62.927 64.244 -1.317 RESID 62 (V): CB 31.555 31.555 30.840 0.715 RESID 62 (V): H 7.573 7.573 7.839 -0.266 RESID 63 (D): N 128.619 128.619 128.403 0.216 RESID 63 (D): HA 4.907 4.907 4.973 -0.066 RESID 63 (D): C 176.177 176.177 175.367 0.810 RESID 63 (D): CA 55.855 55.855 55.588 0.267 RESID 63 (D): CB 44.275 44.275 43.281 0.994 RESID 63 (D): H 9.084 9.084 8.227 0.857 RESID 64 (V): N 115.687 115.687 118.245 -2.558 RESID 64 (V): HA 4.310 4.310 4.303 0.007 RESID 64 (V): C 172.853 172.853 174.011 -1.158 RESID 64 (V): CA 61.171 61.171 60.864 0.307 RESID 64 (V): CB 35.908 35.908 35.568 0.340 RESID 64 (V): H 7.314 7.314 7.439 -0.125 RESID 65 (V): N 124.933 124.933 123.388 1.545 RESID 65 (V): HA 5.056 5.056 4.339 0.717 RESID 65 (V): C 175.266 175.266 173.947 1.319 RESID 65 (V): CA 61.082 61.082 61.182 -0.100 RESID 65 (V): CB 36.667 36.667 33.894 2.773 RESID 65 (V): H 8.146 8.146 7.875 0.271 RESID 66 (F): N 122.916 122.916 126.506 -3.590 RESID 66 (F): HA 5.491 5.491 5.161 0.330 RESID 66 (F): C 174.371 174.371 174.568 -0.197 RESID 66 (F): CA 56.529 56.529 56.520 0.009 RESID 66 (F): CB 44.159 44.159 42.069 2.090 RESID 66 (F): H 8.469 8.469 9.009 -0.540 RESID 67 (R): N 116.381 116.381 120.960 -4.579 RESID 67 (R): HA 4.505 4.505 4.539 -0.034 RESID 67 (R): C 173.455 173.455 174.235 -0.780 RESID 67 (R): CA 53.834 53.834 54.511 -0.677 RESID 67 (R): CB 34.898 34.898 34.028 0.870 RESID 67 (R): H 9.271 9.271 8.504 0.767 RESID 68 (D): N 121.066 121.066 123.165 -2.099 RESID 68 (D): HA 4.051 4.051 4.557 -0.506 RESID 68 (D): C 176.670 176.670 175.936 0.734 RESID 68 (D): CA 54.616 54.616 53.903 0.714 RESID 68 (D): CB 42.901 42.901 41.112 1.789 RESID 68 (D): H 7.165 7.165 8.241 -1.076 RESID 69 (L): N 124.078 124.078 125.793 -1.715 RESID 69 (L): HA 4.025 4.025 4.143 -0.118 RESID 69 (L): C 177.463 177.463 177.599 -0.136 RESID 69 (L): CA 57.408 57.408 57.202 0.206 RESID 69 (L): CB 43.149 43.149 42.451 0.698 RESID 69 (L): H 8.314 8.314 7.892 0.422 RESID 70 (I): N 118.341 118.341 116.413 1.928 RESID 70 (I): HA 4.073 4.073 3.968 0.105 RESID 70 (I): C 177.093 177.093 176.080 1.013 RESID 70 (I): CA 61.858 61.858 63.415 -1.557 RESID 70 (I): CB 38.620 38.620 37.865 0.755 RESID 70 (I): H 8.178 8.178 8.039 0.139 RESID 71 (E): N 122.254 122.254 119.079 3.175 RESID 71 (E): HA 4.384 4.384 4.631 -0.247 RESID 71 (E): C 176.084 176.084 175.555 0.529 RESID 71 (E): CA 54.808 54.808 55.133 -0.325 RESID 71 (E): CB 28.758 28.758 30.449 -1.691 RESID 71 (E): H 8.974 8.974 8.224 0.750 RESID 72 (R): N 121.414 121.414 123.399 -1.985 RESID 72 (R): HA 3.982 3.982 4.166 -0.184 RESID 72 (R): C 176.478 176.478 176.643 -0.165 RESID 72 (R): CA 58.240 58.240 58.070 0.170 RESID 72 (R): CB 29.964 29.964 30.494 -0.530 RESID 72 (R): H 8.052 8.052 8.637 -0.585 RESID 73 (D): N 117.425 117.425 117.425 0.000 RESID 73 (D): HA 4.451 4.451 4.442 0.009 RESID 73 (D): C 173.783 173.783 175.911 -2.128 RESID 73 (D): CA 55.074 55.074 55.551 -0.477 RESID 73 (D): CB 40.742 40.742 40.245 0.497 RESID 73 (D): H 8.455 8.455 8.433 0.022 RESID 74 (E): N 124.050 124.050 120.631 3.419 RESID 74 (E): HA 5.499 5.499 4.511 0.988 RESID 74 (E): C 174.110 174.110 175.026 -0.916 RESID 74 (E): CA 56.478 56.478 56.265 0.213 RESID 74 (E): CB 32.446 32.446 30.404 2.042 RESID 74 (E): H 7.773 7.773 8.111 -0.338 RESID 75 (N): N 119.794 119.794 123.852 -4.058 RESID 75 (N): HA 4.763 4.763 4.893 -0.130 RESID 75 (N): C 171.893 171.893 172.974 -1.081 RESID 75 (N): CA 52.963 52.963 52.719 0.244 RESID 75 (N): CB 42.369 42.369 42.536 -0.167 RESID 75 (N): H 8.891 8.891 8.325 0.566 RESID 76 (L): N 116.438 116.438 123.710 -7.272 RESID 76 (L): HA 5.341 5.341 5.100 0.241 RESID 76 (L): C 174.630 174.630 174.319 0.311 RESID 76 (L): CA 52.828 52.828 53.613 -0.785 RESID 76 (L): CB 45.879 45.879 46.030 -0.151 RESID 76 (L): H 9.166 9.166 8.732 0.434 RESID 77 (S): N 114.543 114.543 119.127 -4.584 RESID 77 (S): HA 5.432 5.432 4.888 0.544 RESID 77 (S): C 172.602 172.602 172.522 0.080 RESID 77 (S): CA 56.593 56.593 56.547 0.045 RESID 77 (S): CB 66.720 66.720 65.492 1.228 RESID 77 (S): H 8.352 8.352 9.002 -0.650 RESID 78 (V): N 122.017 122.017 126.531 -4.514 RESID 78 (V): HA 4.969 4.969 4.311 0.658 RESID 78 (V): C 174.861 174.861 174.383 0.478 RESID 78 (V): CA 61.184 61.184 61.002 0.182 RESID 78 (V): CB 33.312 33.312 32.837 0.475 RESID 78 (V): H 8.306 8.306 8.487 -0.181 RESID 79 (I): N 128.458 128.458 128.221 0.237 RESID 79 (I): HA 4.721 4.721 4.622 0.099 RESID 79 (I): C 175.639 175.639 174.423 1.216 RESID 79 (I): CA 60.244 60.244 60.517 -0.273 RESID 79 (I): CB 41.286 41.286 39.974 1.312 RESID 79 (I): H 9.193 9.193 7.770 1.423 RESID 80 (I): N 129.957 129.957 127.542 2.415 RESID 80 (I): HA 5.042 5.042 4.964 0.078 RESID 80 (I): C 175.727 175.727 175.151 0.576 RESID 80 (I): CA 60.158 60.158 59.705 0.454 RESID 80 (I): CB 39.777 39.777 40.773 -0.996 RESID 80 (I): H 9.140 9.140 8.915 0.225 RESID 81 (S): N 122.084 122.084 120.535 1.549 RESID 81 (S): HA 4.878 4.878 4.845 0.033 RESID 81 (S): C 172.933 172.933 172.461 0.472 RESID 81 (S): CA 56.689 56.689 57.316 -0.627 RESID 81 (S): CB 65.862 65.862 66.545 -0.683 RESID 81 (S): H 9.079 9.079 8.572 0.507 RESID 82 (E): N 121.983 121.983 121.635 0.348 RESID 82 (E): HA 4.592 4.592 4.883 -0.291 RESID 82 (E): C 176.501 176.501 176.018 0.483 RESID 82 (E): CA 56.841 56.841 54.876 1.965 RESID 82 (E): CB 30.510 30.510 31.262 -0.753 RESID 82 (E): H 8.664 8.664 8.480 0.184 RESID 83 (I): N 121.194 121.194 119.274 1.920 RESID 83 (I): HA 4.577 4.577 4.581 -0.004 RESID 83 (I): C 173.233 173.233 174.359 -1.126 RESID 83 (I): CA 58.798 58.798 58.108 0.690 RESID 83 (I): CB 39.488 39.488 37.406 2.083 RESID 83 (I): H 8.271 8.271 8.058 0.213 RESID 84 (P): HA 4.451 4.451 4.346 0.105 RESID 84 (P): C 177.697 177.697 176.561 1.136 RESID 84 (P): CA 63.197 63.197 63.142 0.055 RESID 84 (P): CB 32.065 32.065 32.424 -0.359 RESID 85 (S): N 116.018 116.018 115.801 0.217 RESID 85 (S): HA 4.149 4.149 4.298 -0.149 RESID 85 (S): C 174.387 174.387 174.941 -0.554 RESID 85 (S): CA 60.348 60.348 60.014 0.334 RESID 85 (S): CB 63.402 63.402 63.382 0.020 RESID 85 (S): H 8.465 8.465 8.358 0.107 RESID 86 (D): N 118.568 118.568 120.801 -2.233 RESID 86 (D): HA 4.558 4.558 4.675 -0.117 RESID 86 (D): C 175.732 175.732 175.691 0.041 RESID 86 (D): CA 53.810 53.810 54.344 -0.534 RESID 86 (D): CB 40.218 40.218 41.342 -1.124 RESID 86 (D): H 8.531 8.531 8.138 0.393 RESID 87 (K): N 119.225 119.225 117.924 1.301 RESID 87 (K): HA 4.682 4.682 4.569 0.113 RESID 87 (K): C 175.814 175.814 174.816 0.998 RESID 87 (K): CA 54.861 54.861 55.089 -0.228 RESID 87 (K): CB 33.706 33.706 34.804 -1.098 RESID 87 (K): H 7.653 7.653 7.587 0.066 RESID 88 (T): N 113.175 113.175 112.954 0.221 RESID 88 (T): HA 4.529 4.529 4.555 -0.026 RESID 88 (T): C 175.278 175.278 175.562 -0.284 RESID 88 (T): CA 60.699 60.699 59.847 0.852 RESID 88 (T): CB 70.710 70.710 71.311 -0.601 RESID 88 (T): H 8.608 8.608 7.875 0.733 RESID 89 (L): N 121.978 121.978 122.693 -0.715 RESID 89 (L): HA 3.937 3.937 3.963 -0.026 RESID 89 (L): C 177.698 177.698 177.822 -0.124 RESID 89 (L): CA 57.764 57.764 58.252 -0.488 RESID 89 (L): CB 42.495 42.495 41.895 0.600 RESID 89 (L): H 7.998 7.998 8.872 -0.874 RESID 90 (T): N 106.680 106.680 109.063 -2.383 RESID 90 (T): HA 4.221 4.221 4.033 0.188 RESID 90 (T): C 176.248 176.248 175.185 1.063 RESID 90 (T): CA 63.648 63.648 64.950 -1.302 RESID 90 (T): CB 68.620 68.620 68.540 0.080 RESID 90 (T): H 7.798 7.798 7.924 -0.126 RESID 91 (D): N 120.626 120.626 120.325 0.301 RESID 91 (D): HA 4.610 4.610 4.548 0.062 RESID 91 (D): C 177.133 177.133 177.986 -0.853 RESID 91 (D): CA 55.601 55.601 55.820 -0.219 RESID 91 (D): CB 41.673 41.673 40.729 0.944 RESID 91 (D): H 7.805 7.805 8.164 -0.359 RESID 92 (L): N 120.238 120.238 119.963 0.275 RESID 92 (L): HA 4.221 4.221 4.014 0.207 RESID 92 (L): C 176.907 176.907 176.673 0.234 RESID 92 (L): CA 55.643 55.643 56.630 -0.987 RESID 92 (L): CB 41.324 41.324 42.687 -1.363 RESID 92 (L): H 8.182 8.182 8.115 0.067 RESID 93 (G): N 105.772 105.772 102.034 3.738 RESID 93 (G): C 173.853 173.853 171.647 2.206 RESID 93 (G): CA 44.028 44.028 44.639 -0.611 RESID 93 (G): H 7.713 7.713 7.397 0.316 RESID 94 (T): N 111.354 111.354 109.452 1.902 RESID 94 (T): HA 4.426 4.426 4.809 -0.383 RESID 94 (T): C 174.396 174.396 175.906 -1.510 RESID 94 (T): CA 61.220 61.220 59.565 1.655 RESID 94 (T): CB 71.400 71.400 72.152 -0.752 RESID 94 (T): H 8.842 8.842 8.206 0.636 RESID 95 (A): N 122.586 122.586 123.485 -0.899 RESID 95 (A): HA 3.326 3.326 3.976 -0.650 RESID 95 (A): C 179.120 179.120 179.289 -0.169 RESID 95 (A): CA 55.624 55.624 55.473 0.151 RESID 95 (A): CB 16.979 16.979 18.024 -1.045 RESID 95 (A): H 8.861 8.861 8.962 -0.101 RESID 96 (T): N 110.298 110.298 115.101 -4.803 RESID 96 (T): HA 3.479 3.479 3.966 -0.487 RESID 96 (T): C 175.297 175.297 176.609 -1.312 RESID 96 (T): CA 66.314 66.314 66.345 -0.031 RESID 96 (T): CB 68.335 68.335 68.561 -0.226 RESID 96 (T): H 7.757 7.757 7.803 -0.046 RESID 97 (D): N 122.829 122.829 122.533 0.296 RESID 97 (D): HA 4.412 4.412 4.557 -0.145 RESID 97 (D): C 179.693 179.693 178.694 0.999 RESID 97 (D): CA 57.994 57.994 57.825 0.168 RESID 97 (D): CB 40.531 40.531 40.992 -0.462 RESID 97 (D): H 7.448 7.448 8.107 -0.659 RESID 98 (V): N 121.175 121.175 119.443 1.732 RESID 98 (V): HA 3.482 3.482 3.780 -0.298 RESID 98 (V): C 178.667 178.667 178.033 0.634 RESID 98 (V): CA 66.557 66.557 66.775 -0.218 RESID 98 (V): CB 31.508 31.508 31.638 -0.130 RESID 98 (V): H 8.390 8.390 8.689 -0.299 RESID 99 (G): N 108.920 108.920 108.374 0.546 RESID 99 (G): C 175.133 175.133 176.159 -1.026 RESID 99 (G): CA 49.050 49.050 47.461 1.589 RESID 99 (G): H 8.630 8.630 7.901 0.729 RESID 100 (Y): N 121.598 121.598 122.085 -0.487 RESID 100 (Y): HA 4.328 4.328 4.339 -0.011 RESID 100 (Y): C 179.383 179.383 178.585 0.798 RESID 100 (Y): CA 61.739 61.739 61.491 0.248 RESID 100 (Y): CB 37.099 37.099 38.221 -1.123 RESID 100 (Y): H 8.880 8.880 8.032 0.848 RESID 101 (R): N 121.436 121.436 118.975 2.461 RESID 101 (R): HA 4.087 4.087 4.025 0.062 RESID 101 (R): C 178.906 178.906 178.736 0.170 RESID 101 (R): CA 59.547 59.547 58.920 0.627 RESID 101 (R): CB 29.623 29.623 29.719 -0.096 RESID 101 (R): H 8.102 8.102 8.373 -0.271 RESID 102 (F): N 121.581 121.581 122.497 -0.916 RESID 102 (F): HA 4.387 4.387 4.195 0.192 RESID 102 (F): C 177.731 177.731 177.331 0.400 RESID 102 (F): CA 60.006 60.006 61.462 -1.456 RESID 102 (F): CB 38.241 38.241 38.944 -0.703 RESID 102 (F): H 8.511 8.511 8.769 -0.258 RESID 103 (M): N 117.909 117.909 118.248 -0.339 RESID 103 (M): HA 3.850 3.850 3.853 -0.003 RESID 103 (M): C 178.063 178.063 178.366 -0.303 RESID 103 (M): CA 57.352 57.352 57.579 -0.227 RESID 103 (M): CB 33.654 33.654 31.153 2.501 RESID 103 (M): H 8.350 8.350 7.868 0.482 RESID 104 (K): N 118.874 118.874 120.303 -1.429 RESID 104 (K): HA 4.004 4.004 3.987 0.017 RESID 104 (K): C 177.910 177.910 178.898 -0.988 RESID 104 (K): CA 59.448 59.448 59.604 -0.156 RESID 104 (K): CB 31.685 31.685 32.037 -0.352 RESID 104 (K): H 7.578 7.578 7.759 -0.181 RESID 105 (T): N 114.567 114.567 116.578 -2.011 RESID 105 (T): HA 3.949 3.949 3.957 -0.008 RESID 105 (T): C 176.912 176.912 176.549 0.363 RESID 105 (T): CA 66.108 66.108 67.195 -1.087 RESID 105 (T): CB 68.909 68.909 68.408 0.501 RESID 105 (T): H 7.667 7.667 7.820 -0.153 RESID 106 (V): N 122.160 122.160 119.944 2.216 RESID 106 (V): HA 3.491 3.491 3.394 0.097 RESID 106 (V): C 178.950 178.950 177.786 1.164 RESID 106 (V): CA 65.824 65.824 65.630 0.194 RESID 106 (V): CB 31.509 31.509 31.033 0.476 RESID 106 (V): H 7.600 7.600 7.965 -0.365 RESID 107 (N): N 120.741 120.741 118.772 1.969 RESID 107 (N): HA 4.490 4.490 4.321 0.169 RESID 107 (N): C 178.483 178.483 176.862 1.621 RESID 107 (N): CA 55.942 55.942 55.725 0.217 RESID 107 (N): CB 37.890 37.890 37.776 0.114 RESID 107 (N): H 8.501 8.501 8.466 0.035 RESID 108 (D): N 121.211 121.211 119.837 1.374 RESID 108 (D): HA 4.480 4.480 4.310 0.170 RESID 108 (D): C 177.598 177.598 177.144 0.454 RESID 108 (D): CA 56.367 56.367 56.906 -0.539 RESID 108 (D): CB 40.242 40.242 40.597 -0.355 RESID 108 (D): H 8.824 8.824 8.315 0.509 RESID 109 (A): N 121.181 121.181 120.426 0.755 RESID 109 (A): HA 4.392 4.392 4.211 0.181 RESID 109 (A): C 177.936 177.936 178.394 -0.458 RESID 109 (A): CA 52.692 52.692 54.142 -1.450 RESID 109 (A): CB 18.889 18.889 19.092 -0.203 RESID 109 (A): H 7.507 7.507 7.473 0.034 RESID 110 (S): N 113.785 113.785 112.492 1.293 RESID 110 (S): HA 4.537 4.537 4.628 -0.091 RESID 110 (S): C 174.252 174.252 174.771 -0.519 RESID 110 (S): CA 58.565 58.565 57.776 0.789 RESID 110 (S): CB 64.795 64.795 64.149 0.646 RESID 110 (S): H 7.611 7.611 7.685 -0.074 RESID 111 (Q): N 119.994 119.994 122.393 -2.399 RESID 111 (Q): HA 4.423 4.423 4.089 0.334 RESID 111 (Q): C 176.441 176.441 177.467 -1.026 RESID 111 (Q): CA 55.792 55.792 58.674 -2.882 RESID 111 (Q): CB 28.843 28.843 28.664 0.179 RESID 111 (Q): H 8.414 8.414 8.077 0.337 RESID 112 (G): N 107.948 107.948 107.104 0.844 RESID 112 (G): C 174.406 174.406 175.245 -0.839 RESID 112 (G): CA 45.942 45.942 46.914 -0.972 RESID 112 (G): H 8.467 8.467 8.521 -0.054 RESID 113 (D): N 119.500 119.500 119.304 0.196 RESID 113 (D): HA 4.556 4.556 4.745 -0.189 RESID 113 (D): C 175.438 175.438 176.014 -0.576 RESID 113 (D): CA 54.680 54.680 54.431 0.249 RESID 113 (D): CB 40.194 40.194 42.655 -2.461 RESID 113 (D): H 8.423 8.423 7.932 0.491 RESID 114 (R): N 118.992 118.992 121.392 -2.400 RESID 114 (R): HA 5.061 5.061 4.736 0.325 RESID 114 (R): C 175.699 175.699 173.968 1.731 RESID 114 (R): CA 55.043 55.043 55.420 -0.377 RESID 114 (R): CB 32.640 32.640 32.464 0.176 RESID 114 (R): H 7.507 7.507 7.752 -0.245 RESID 115 (Q): N 121.149 121.149 120.290 0.859 RESID 115 (Q): HA 4.669 4.669 4.654 0.015 RESID 115 (Q): C 173.696 173.696 173.115 0.581 RESID 115 (Q): CA 54.557 54.557 54.132 0.425 RESID 115 (Q): CB 32.073 32.073 33.431 -1.358 RESID 115 (Q): H 8.814 8.814 8.282 0.532 RESID 116 (A): N 129.789 129.789 123.725 6.064 RESID 116 (A): HA 5.316 5.316 5.340 -0.024 RESID 116 (A): C 176.503 176.503 176.517 -0.014 RESID 116 (A): CA 50.814 50.814 50.029 0.785 RESID 116 (A): CB 21.042 21.042 21.137 -0.095 RESID 116 (A): H 9.836 9.836 8.957 0.879 RESID 117 (E): N 122.780 122.780 122.719 0.061 RESID 117 (E): HA 4.603 4.603 4.617 -0.014 RESID 117 (E): C 174.361 174.361 175.352 -0.991 RESID 117 (E): CA 54.320 54.320 54.311 0.009 RESID 117 (E): CB 33.312 33.312 32.930 0.382 RESID 117 (E): H 9.252 9.252 8.779 0.473 RESID 118 (L): N 127.043 127.043 128.799 -1.756 RESID 118 (L): HA 4.307 4.307 4.361 -0.054 RESID 118 (L): C 176.338 176.338 176.631 -0.293 RESID 118 (L): CA 55.522 55.522 54.963 0.559 RESID 118 (L): CB 42.641 42.641 41.841 0.800 RESID 118 (L): H 8.765 8.765 8.829 -0.064 RESID 119 (I): N 128.101 128.101 127.606 0.495 RESID 119 (I): HA 4.096 4.096 3.821 0.275 RESID 119 (I): C 175.634 175.634 176.259 -0.625 RESID 119 (I): CA 62.403 62.403 63.600 -1.197 RESID 119 (I): CB 39.058 39.058 38.585 0.473 RESID 119 (I): H 9.244 9.244 8.769 0.475 RESID 120 (N): N 114.715 114.715 114.259 0.456 RESID 120 (N): HA 4.955 4.955 4.781 0.174 RESID 120 (N): C 172.326 172.326 172.976 -0.650 RESID 120 (N): CA 53.373 53.373 52.332 1.041 RESID 120 (N): CB 42.887 42.887 40.375 2.512 RESID 120 (N): H 7.989 7.989 7.972 0.017 RESID 121 (A): N 125.011 125.011 121.199 3.812 RESID 121 (A): HA 5.457 5.457 5.138 0.319 RESID 121 (A): C 175.068 175.068 175.966 -0.898 RESID 121 (A): CA 51.359 51.359 51.880 -0.521 RESID 121 (A): CB 22.409 22.409 21.298 1.111 RESID 121 (A): H 8.182 8.182 8.357 -0.175 RESID 122 (E): N 121.148 121.148 120.572 0.576 RESID 122 (E): HA 4.695 4.695 4.638 0.057 RESID 122 (E): C 173.666 173.666 173.863 -0.197 RESID 122 (E): CA 55.093 55.093 55.054 0.039 RESID 122 (E): CB 34.510 34.510 34.306 0.204 RESID 122 (E): H 8.817 8.817 8.483 0.334 RESID 123 (A): N 124.441 124.441 123.708 0.733 RESID 123 (A): HA 5.527 5.527 5.487 0.040 RESID 123 (A): C 176.479 176.479 176.583 -0.104 RESID 123 (A): CA 51.131 51.131 50.783 0.348 RESID 123 (A): CB 22.851 22.851 21.860 0.991 RESID 123 (A): H 8.860 8.860 8.405 0.455 RESID 124 (R): N 120.892 120.892 120.347 0.545 RESID 124 (R): HA 4.823 4.823 4.694 0.129 RESID 124 (R): C 172.820 172.820 174.462 -1.642 RESID 124 (R): CA 54.772 54.772 55.273 -0.501 RESID 124 (R): CB 33.270 33.270 34.493 -1.223 RESID 124 (R): H 9.209 9.209 8.965 0.244 RESID 125 (D): N 122.706 122.706 123.540 -0.834 RESID 125 (D): HA 5.239 5.239 5.651 -0.412 RESID 125 (D): C 176.097 176.097 175.736 0.361 RESID 125 (D): CA 52.944 52.944 52.970 -0.026 RESID 125 (D): CB 43.138 43.138 41.957 1.181 RESID 125 (D): H 8.633 8.633 8.677 -0.044 RESID 126 (E): N 126.120 126.120 125.422 0.698 RESID 126 (E): HA 4.705 4.705 4.685 0.020 RESID 126 (E): C 175.768 175.768 176.456 -0.688 RESID 126 (E): CA 55.017 55.017 55.227 -0.210 RESID 126 (E): CB 30.424 30.424 33.592 -3.168 RESID 126 (E): H 9.152 9.152 9.381 -0.229 RESID 127 (D): N 126.277 126.277 123.707 2.570 RESID 127 (D): HA 4.354 4.354 4.393 -0.039 RESID 127 (D): C 175.414 175.414 176.618 -1.204 RESID 127 (D): CA 55.390 55.390 54.975 0.415 RESID 127 (D): CB 40.242 40.242 40.193 0.049 RESID 127 (D): H 9.067 9.067 9.131 -0.064 RESID 128 (G): N 106.859 106.859 103.590 3.269 RESID 128 (G): C 173.761 173.761 174.380 -0.619 RESID 128 (G): CA 45.242 45.242 45.248 -0.006 RESID 128 (G): H 9.008 9.008 8.726 0.282 RESID 129 (Q): N 123.033 123.033 120.093 2.940 RESID 129 (Q): HA 4.383 4.383 4.585 -0.202 RESID 129 (Q): C 173.901 173.901 174.572 -0.671 RESID 129 (Q): CA 53.936 53.936 54.453 -0.517 RESID 129 (Q): CB 29.183 29.183 31.169 -1.986 RESID 129 (Q): H 7.825 7.825 8.369 -0.544 RESID 130 (V): N 128.263 128.263 121.638 6.625 RESID 130 (V): HA 4.872 4.872 4.802 0.070 RESID 130 (V): C 175.591 175.591 174.737 0.854 RESID 130 (V): CA 62.103 62.103 61.244 0.859 RESID 130 (V): CB 32.373 32.373 33.571 -1.198 RESID 130 (V): H 8.330 8.330 8.271 0.059 RESID 131 (Y): N 126.702 126.702 124.911 1.791 RESID 131 (Y): HA 5.050 5.050 4.900 0.150 RESID 131 (Y): C 175.477 175.477 174.989 0.488 RESID 131 (Y): CA 56.423 56.423 56.071 0.352 RESID 131 (Y): CB 41.489 41.489 40.274 1.215 RESID 131 (Y): H 9.136 9.136 9.370 -0.234 RESID 132 (Y): N 121.626 121.626 124.393 -2.767 RESID 132 (Y): HA 5.830 5.830 5.107 0.723 RESID 132 (Y): C 175.368 175.368 175.417 -0.049 RESID 132 (Y): CA 54.068 54.068 55.794 -1.726 RESID 132 (Y): CB 39.317 39.317 40.305 -0.988 RESID 132 (Y): H 9.577 9.577 9.602 -0.025 RESID 133 (T): N 120.018 120.018 121.342 -1.324 RESID 133 (T): HA 5.486 5.486 4.584 0.902 RESID 133 (T): C 174.327 174.327 172.993 1.334 RESID 133 (T): CA 61.648 61.648 62.342 -0.694 RESID 133 (T): CB 69.622 69.622 69.611 0.012 RESID 133 (T): H 9.351 9.351 9.378 -0.027 RESID 134 (L): N 127.249 127.249 129.038 -1.789 RESID 134 (L): HA 5.295 5.295 4.778 0.517 RESID 134 (L): C 174.347 174.347 174.520 -0.173 RESID 134 (L): CA 52.628 52.628 54.318 -1.690 RESID 134 (L): CB 44.535 44.535 44.680 -0.145 RESID 134 (L): H 10.010 10.010 9.177 0.834 RESID 135 (E): N 124.969 124.969 126.165 -1.196 RESID 135 (E): HA 5.578 5.578 4.736 0.842 RESID 135 (E): C 175.635 175.635 175.005 0.630 RESID 135 (E): CA 54.139 54.139 54.921 -0.782 RESID 135 (E): CB 32.163 32.163 32.309 -0.146 RESID 135 (E): H 9.109 9.109 8.377 0.732 RESID 136 (Y): N 125.868 125.868 122.926 2.942 RESID 136 (Y): HA 5.275 5.275 5.622 -0.347 RESID 136 (Y): C 170.317 170.317 172.724 -2.407 RESID 136 (Y): CA 56.011 56.011 55.835 0.176 RESID 136 (Y): CB 42.516 42.516 42.164 0.352 RESID 136 (Y): H 8.973 8.973 8.426 0.547 RESID 137 (R): N 115.256 115.256 117.137 -1.881 RESID 137 (R): HA 5.077 5.077 4.422 0.655 RESID 137 (R): C 173.643 173.643 174.443 -0.800 RESID 137 (R): CA 53.123 53.123 54.101 -0.978 RESID 137 (R): CB 33.185 33.185 34.068 -0.883 RESID 137 (R): H 8.920 8.920 8.794 0.126 RESID 138 (V): N 119.767 119.767 117.882 1.885 RESID 138 (V): HA 4.786 4.786 4.724 0.062 RESID 138 (V): C 174.355 174.355 174.455 -0.100 RESID 138 (V): CA 61.783 61.783 60.874 0.909 RESID 138 (V): CB 34.162 34.162 32.270 1.892 RESID 138 (V): H 8.430 8.430 8.232 0.198 RESID 139 (L): N 129.915 129.915 128.313 1.602 RESID 139 (L): HA 5.085 5.085 4.775 0.310 RESID 139 (L): C 176.376 176.376 175.506 0.870 RESID 139 (L): CA 54.659 54.659 54.142 0.518 RESID 139 (L): CB 44.122 44.122 43.968 0.154 RESID 139 (L): H 9.333 9.333 8.813 0.520 RESID 140 (V): N 120.956 120.956 123.132 -2.176 RESID 140 (V): HA 4.375 4.375 4.408 -0.033 RESID 140 (V): C 177.264 177.264 176.536 0.728 RESID 140 (V): CA 61.468 61.468 60.615 0.853 RESID 140 (V): CB 32.874 32.874 33.791 -0.917 RESID 140 (V): H 8.655 8.655 7.991 0.664 RESID 141 (G): N 119.059 119.059 117.504 1.555 RESID 141 (G): C 174.482 174.482 174.311 0.171 RESID 141 (G): CA 47.168 47.168 46.632 0.536 RESID 141 (G): H 8.940 8.940 8.686 0.254 RESID 142 (D): N 124.652 124.652 124.065 0.587 RESID 142 (D): HA 4.634 4.634 4.923 -0.289 RESID 142 (D): C 175.588 175.588 175.425 0.163 RESID 142 (D): CA 54.390 54.390 53.690 0.700 RESID 142 (D): CB 41.264 41.264 40.797 0.467 RESID 142 (D): H 8.722 8.722 8.516 0.206 RESID 143 (N): N 118.203 118.203 118.070 0.133 RESID 143 (N): HA 4.927 4.927 4.922 0.005 RESID 143 (N): C 174.095 174.095 173.230 0.865 RESID 143 (N): CA 52.406 52.406 52.379 0.027 RESID 143 (N): CB 41.063 41.063 42.175 -1.112 RESID 143 (N): H 8.023 8.023 7.904 0.119 RESID 144 (V): N 123.424 123.424 120.801 2.623 RESID 144 (V): HA 4.080 4.080 3.930 0.150 RESID 144 (V): C 175.767 175.767 175.694 0.073 RESID 144 (V): CA 63.309 63.309 62.771 0.538 RESID 144 (V): H 8.857 8.857 8.463 0.394 RESID 145 (E): N 130.709 130.709 129.378 1.331 RESID 145 (E): HA 4.405 4.405 4.123 0.282 RESID 145 (E): C 176.522 176.522 176.208 0.314 RESID 145 (E): CA 57.964 57.964 58.688 -0.724 RESID 145 (E): CB 32.355 32.355 30.720 1.635 RESID 145 (E): H 9.487 9.487 8.841 0.646 RESID 146 (R): N 113.222 113.222 113.088 0.134 RESID 146 (R): HA 5.061 5.061 4.614 0.447 RESID 146 (R): C 172.055 172.055 173.697 -1.642 RESID 146 (R): CA 54.381 54.381 55.407 -1.026 RESID 146 (R): CB 32.991 32.991 31.427 1.564 RESID 146 (R): H 7.657 7.657 7.330 0.327 RESID 147 (H): N 125.158 125.158 117.398 7.760 RESID 147 (H): HA 4.632 4.632 4.550 0.082 RESID 147 (H): C 172.407 172.407 172.871 -0.464 RESID 147 (H): CA 54.196 54.196 55.909 -1.713 RESID 147 (H): CB 31.936 31.936 31.455 0.481 RESID 147 (H): H 9.295 9.295 8.601 0.694 RESID 148 (D): N 122.383 122.383 120.517 1.866 RESID 148 (D): HA 6.127 6.127 5.024 1.103 RESID 148 (D): C 174.350 174.350 173.357 0.993 RESID 148 (D): CA 51.947 51.947 52.496 -0.549 RESID 148 (D): CB 42.968 42.968 44.489 -1.521 RESID 148 (D): H 8.879 8.879 8.103 0.776 RESID 149 (L): N 121.444 121.444 123.517 -2.073 RESID 149 (L): HA 5.289 5.289 4.902 0.387 RESID 149 (L): C 174.289 174.289 173.932 0.357 RESID 149 (L): CA 53.858 53.858 53.112 0.746 RESID 149 (L): CB 47.868 47.868 46.383 1.485 RESID 149 (L): H 8.916 8.916 8.113 0.803 RESID 150 (A): N 128.498 128.498 128.146 0.352 RESID 150 (A): HA 6.030 6.030 5.366 0.664 RESID 150 (A): C 176.044 176.044 175.583 0.461 RESID 150 (A): CA 49.401 49.401 50.676 -1.275 RESID 150 (A): CB 21.823 21.823 22.082 -0.259 RESID 150 (A): H 9.920 9.920 8.991 0.929 RESID 151 (S): N 116.937 116.937 119.921 -2.984 RESID 151 (S): HA 5.812 5.812 5.375 0.437 RESID 151 (S): C 173.367 173.367 173.566 -0.199 RESID 151 (S): CA 56.394 56.394 56.563 -0.169 RESID 151 (S): CB 65.448 65.448 64.397 1.052 RESID 151 (S): H 9.360 9.360 8.196 1.164 RESID 152 (V): N 126.011 126.011 128.847 -2.836 RESID 152 (V): HA 5.409 5.409 5.019 0.390 RESID 152 (V): C 175.735 175.735 174.959 0.776 RESID 152 (V): CA 60.163 60.163 61.139 -0.976 RESID 152 (V): CB 35.920 35.920 33.832 2.088 RESID 152 (V): H 9.558 9.558 9.260 0.298 RESID 153 (T): N 118.998 118.998 124.123 -5.125 RESID 153 (T): HA 4.723 4.723 4.820 -0.097 RESID 153 (T): C 171.746 171.746 173.082 -1.336 RESID 153 (T): CA 61.221 61.221 61.032 0.189 RESID 153 (T): CB 69.300 69.300 72.404 -3.104 RESID 153 (T): H 8.960 8.960 9.130 -0.170 RESID 154 (T): N 109.883 109.883 116.614 -6.731 RESID 154 (T): HA 5.636 5.636 5.330 0.306 RESID 154 (T): C 173.904 173.904 173.940 -0.036 RESID 154 (T): CA 58.391 58.391 59.371 -0.980 RESID 154 (T): CB 71.387 71.387 70.134 1.253 RESID 154 (T): H 7.940 7.940 8.377 -0.437 RESID 155 (N): N 115.138 115.138 122.035 -6.897 RESID 155 (N): HA 4.906 4.906 4.793 0.113 RESID 155 (N): C 174.994 174.994 175.059 -0.065 RESID 155 (N): CA 54.345 54.345 53.299 1.046 RESID 155 (N): CB 41.807 41.807 40.574 1.233 RESID 155 (N): H 8.938 8.938 8.613 0.325 RESID 156 (R): N 125.040 125.040 127.149 -2.109 RESID 156 (R): HA 3.957 3.957 4.008 -0.051 RESID 156 (R): C 175.870 175.870 175.507 0.363 RESID 156 (R): CA 57.124 57.124 56.888 0.236 RESID 156 (R): CB 27.659 27.659 29.129 -1.470 RESID 156 (R): H 9.364 9.364 8.871 0.493 RESID 157 (G): N 104.408 104.408 102.742 1.666 RESID 157 (G): C 173.563 173.563 173.886 -0.323 RESID 157 (G): CA 45.821 45.821 45.102 0.719 RESID 157 (G): H 8.862 8.862 8.507 0.355 RESID 158 (K): N 117.999 117.999 120.535 -2.536 RESID 158 (K): HA 4.960 4.960 4.675 0.285 RESID 158 (K): C 174.527 174.527 175.193 -0.666 RESID 158 (K): CA 53.722 53.722 54.908 -1.186 RESID 158 (K): CB 34.864 34.864 34.635 0.229 RESID 158 (K): H 7.718 7.718 7.528 0.190 RESID 159 (L): N 124.332 124.332 126.982 -2.650 RESID 159 (L): HA 4.630 4.630 4.588 0.042 RESID 159 (L): C 175.337 175.337 175.358 -0.021 RESID 159 (L): CA 54.238 54.238 54.336 -0.098 RESID 159 (L): CB 43.872 43.872 43.437 0.435 RESID 159 (L): H 9.006 9.006 9.150 -0.144 RESID 160 (I): N 128.619 128.619 127.304 1.315 RESID 160 (I): HA 4.729 4.729 4.418 0.311 RESID 160 (I): C 173.414 173.414 174.726 -1.312 RESID 160 (I): CA 61.233 61.233 58.534 2.699 RESID 160 (I): CB 40.184 40.184 38.170 2.014 RESID 160 (I): H 9.129 9.129 9.354 -0.225 RESID 161 (T): N 122.266 122.266 123.675 -1.409 RESID 161 (T): HA 4.797 4.797 5.192 -0.395 RESID 161 (T): C 171.903 171.903 173.345 -1.442 RESID 161 (T): CA 61.666 61.666 61.136 0.530 RESID 161 (T): CB 70.025 70.025 71.391 -1.366 RESID 161 (T): H 8.818 8.818 8.235 0.583 RESID 162 (F): N 130.742 130.742 127.011 3.731 RESID 162 (F): HA 4.790 4.790 4.756 0.034 RESID 162 (F): C 173.404 173.404 173.718 -0.314 RESID 162 (F): CA 55.220 55.220 56.358 -1.138 RESID 162 (F): CB 39.740 39.740 41.235 -1.495 RESID 162 (F): H 9.219 9.219 8.607 0.612 RESID 163 (D): N 127.154 127.154 127.396 -0.242 RESID 163 (D): HA 4.956 4.956 5.404 -0.448 RESID 163 (D): C 174.933 174.933 174.673 0.260 RESID 163 (D): CA 53.410 53.410 52.749 0.661 RESID 163 (D): CB 43.324 43.324 42.599 0.725 RESID 163 (D): H 8.862 8.862 8.444 0.418 RESID 164 (L): N 131.658 131.658 127.803 3.855 RESID 164 (L): HA 4.595 4.595 4.816 -0.221 RESID 164 (L): C 174.511 174.511 175.680 -1.169 RESID 164 (L): CA 53.971 53.971 54.371 -0.400 RESID 164 (L): CB 43.097 43.097 45.586 -2.489 RESID 164 (L): H 8.938 8.938 8.545 0.393 RESID 165 (S): N 114.966 114.966 118.166 -3.200 RESID 165 (S): HA 5.186 5.186 4.947 0.239 RESID 165 (S): C 173.417 173.417 173.353 0.064 RESID 165 (S): CA 56.600 56.600 57.651 -1.051 RESID 165 (S): CB 67.205 67.205 65.959 1.246 RESID 165 (S): H 8.995 8.995 8.749 0.246 RESID 166 (T): N 118.620 118.620 118.548 0.072 RESID 166 (T): HA 5.144 5.144 4.706 0.438 RESID 166 (T): C 173.151 173.151 172.743 0.408 RESID 166 (T): CA 60.362 60.362 61.712 -1.350 RESID 166 (T): CB 69.214 69.214 72.908 -3.694 RESID 166 (T): H 8.614 8.614 8.069 0.545 RESID 167 (A): N 124.595 124.595 125.015 -0.420 RESID 167 (A): HA 4.605 4.605 4.306 0.299 RESID 167 (A): C 179.460 179.460 178.485 0.975 RESID 167 (A): CA 51.556 51.556 52.857 -1.301 RESID 167 (A): CB 20.258 20.258 19.566 0.692 RESID 167 (A): H 8.107 8.107 8.697 -0.590 RESID 168 (E): N 123.906 123.906 122.127 1.779 RESID 168 (E): HA 4.498 4.498 3.996 0.502 RESID 168 (E): C 178.587 178.587 178.077 0.510 RESID 168 (E): CA 58.946 58.946 59.348 -0.402 RESID 168 (E): CB 28.707 28.707 29.286 -0.579 RESID 168 (E): H 8.471 8.471 9.068 -0.597 RESID 169 (D): N 114.005 114.005 119.208 -5.203 RESID 169 (D): HA 4.483 4.483 4.441 0.042 RESID 169 (D): C 177.260 177.260 177.527 -0.267 RESID 169 (D): CA 55.918 55.918 56.699 -0.781 RESID 169 (D): CB 40.085 40.085 40.925 -0.840 RESID 169 (D): H 8.575 8.575 8.840 -0.265 RESID 170 (R): N 118.283 118.283 116.975 1.308 RESID 170 (R): HA 4.331 4.331 4.601 -0.270 RESID 170 (R): C 177.094 177.094 177.286 -0.192 RESID 170 (R): CA 55.836 55.836 55.641 0.195 RESID 170 (R): CB 31.984 31.984 31.101 0.883 RESID 170 (R): H 7.663 7.663 7.568 0.095 RESID 171 (W): N 122.336 122.336 123.176 -0.840 RESID 171 (W): HA 3.910 3.910 4.468 -0.558 RESID 171 (W): C 175.820 175.820 176.029 -0.209 RESID 171 (W): CA 60.876 60.876 61.443 -0.567 RESID 171 (W): CB 29.408 29.408 29.241 0.167 RESID 171 (W): H 7.689 7.689 7.791 -0.102 RESID 172 (D): N 114.179 114.179 116.837 -2.658 RESID 172 (D): HA 4.017 4.017 4.513 -0.496 RESID 172 (D): C 178.442 178.442 179.170 -0.728 RESID 172 (D): CA 57.503 57.503 56.853 0.649 RESID 172 (D): CB 40.164 40.164 40.714 -0.550 RESID 172 (D): H 8.690 8.690 8.401 0.289 RESID 173 (T): N 114.661 114.661 116.773 -2.112 RESID 173 (T): HA 3.990 3.990 4.117 -0.127 RESID 173 (T): C 175.985 175.985 175.867 0.118 RESID 173 (T): CA 65.585 65.585 65.563 0.022 RESID 173 (T): CB 69.076 69.076 69.203 -0.127 RESID 173 (T): H 7.635 7.635 7.829 -0.194 RESID 174 (V): N 113.687 113.687 113.712 -0.025 RESID 174 (V): HA 4.277 4.277 4.299 -0.022 RESID 174 (V): C 176.185 176.185 175.205 0.980 RESID 174 (V): CA 61.444 61.444 60.264 1.180 RESID 174 (V): CB 33.153 33.153 30.977 2.176 RESID 174 (V): H 7.447 7.447 7.687 -0.240 RESID 175 (K): N 123.084 123.084 120.863 2.221 RESID 175 (K): HA 2.844 2.844 3.457 -0.613 RESID 175 (K): C 177.321 177.321 177.898 -0.577 RESID 175 (K): CA 60.219 60.219 59.618 0.601 RESID 175 (K): CB 30.195 30.195 31.748 -1.553 RESID 175 (K): H 7.548 7.548 7.135 0.413 RESID 176 (S): N 114.046 114.046 114.953 -0.907 RESID 176 (S): HA 3.820 3.820 4.172 -0.352 RESID 176 (S): C 176.927 176.927 176.312 0.615 RESID 176 (S): CA 61.600 61.600 59.989 1.611 RESID 176 (S): CB 62.048 62.048 62.708 -0.660 RESID 176 (S): H 8.161 8.161 8.032 0.129 RESID 177 (L): N 126.125 126.125 122.117 4.008 RESID 177 (L): HA 4.173 4.173 3.730 0.443 RESID 177 (L): C 178.403 178.403 177.902 0.501 RESID 177 (L): CA 57.702 57.702 57.418 0.284 RESID 177 (L): CB 41.076 41.076 41.333 -0.257 RESID 177 (L): H 7.587 7.587 6.878 0.709 RESID 178 (F): N 119.582 119.582 116.819 2.763 RESID 178 (F): HA 4.282 4.282 3.961 0.321 RESID 178 (F): C 177.277 177.277 177.848 -0.571 RESID 178 (F): CA 58.710 58.710 61.655 -2.945 RESID 178 (F): CB 35.540 35.540 37.650 -2.110 RESID 178 (F): H 9.067 9.067 6.646 2.421 RESID 179 (D): N 120.599 120.599 118.918 1.681 RESID 179 (D): HA 4.340 4.340 4.415 -0.075 RESID 179 (D): C 179.216 179.216 178.494 0.722 RESID 179 (D): CA 57.902 57.902 57.627 0.275 RESID 179 (D): CB 40.957 40.957 40.945 0.012 RESID 179 (D): H 8.578 8.578 7.660 0.918 RESID 180 (T): N 118.300 118.300 117.552 0.748 RESID 180 (T): HA 3.849 3.849 4.002 -0.153 RESID 180 (T): C 176.875 176.875 176.468 0.407 RESID 180 (T): CA 66.977 66.977 67.313 -0.336 RESID 180 (T): CB 68.886 68.886 68.590 0.296 RESID 180 (T): H 7.771 7.771 8.313 -0.542 RESID 181 (V): N 123.234 123.234 122.138 1.096 RESID 181 (V): HA 3.594 3.594 3.673 -0.079 RESID 181 (V): C 180.016 180.016 177.696 2.320 RESID 181 (V): CA 66.756 66.756 66.291 0.465 RESID 181 (V): CB 31.712 31.712 31.088 0.624 RESID 181 (V): H 8.831 8.831 8.259 0.572 RESID 182 (A): N 124.654 124.654 120.671 3.983 RESID 182 (A): HA 4.262 4.262 3.571 0.691 RESID 182 (A): C 180.510 180.510 179.763 0.747 RESID 182 (A): CA 56.459 56.459 55.096 1.363 RESID 182 (A): CB 17.563 17.563 18.081 -0.518 RESID 182 (A): H 9.662 9.662 7.714 1.948 RESID 183 (S): N 112.325 112.325 113.423 -1.098 RESID 183 (S): HA 4.173 4.173 4.370 -0.197 RESID 183 (S): C 173.817 173.817 176.374 -2.557 RESID 183 (S): CA 61.155 61.155 60.668 0.487 RESID 183 (S): CB 63.140 63.140 63.308 -0.168 RESID 183 (S): H 7.988 7.988 8.180 -0.192 RESID 184 (S): N 117.332 117.332 116.048 1.284 RESID 184 (S): HA 4.356 4.356 4.426 -0.070 RESID 184 (S): C 174.163 174.163 175.772 -1.609 RESID 184 (S): CA 59.502 59.502 59.645 -0.143 RESID 184 (S): CB 63.416 63.416 63.496 -0.080 RESID 184 (S): H 7.766 7.766 8.187 -0.421 RESID 185 (F): N 124.827 124.827 122.389 2.438 RESID 185 (F): HA 5.163 5.163 4.866 0.297 RESID 185 (F): C 174.545 174.545 175.071 -0.526 RESID 185 (F): CA 57.502 57.502 58.407 -0.905 RESID 185 (F): CB 38.390 38.390 39.970 -1.580 RESID 185 (F): H 7.101 7.101 7.627 -0.526 RESID 186 (H): N 127.050 127.050 120.609 6.441 RESID 186 (H): HA 5.153 5.153 4.577 0.576 RESID 186 (H): C 172.836 172.836 173.343 -0.507 RESID 186 (H): CA 54.156 54.156 54.754 -0.598 RESID 186 (H): CB 32.003 32.003 33.954 -1.951 RESID 186 (H): H 8.645 8.645 8.733 -0.088 RESID 187 (V): N 114.268 114.268 119.282 -5.014 RESID 187 (V): HA 5.160 5.160 5.203 -0.043 RESID 187 (V): C 174.449 174.449 174.058 0.391 RESID 187 (V): CA 58.353 58.353 59.255 -0.902 RESID 187 (V): CB 33.409 33.409 34.968 -1.559 RESID 187 (V): H 7.466 7.466 7.429 0.037 N HA C CA CB H RESID 21 (L): 1.400 -0.446 0.770 1.450 0.381 0.383 RESID 22 (G): 1.715 ----- 0.657 0.522 ----- 0.155 RESID 23 (S): 1.413 -0.097 -0.436 0.677 -2.471 -0.132 RESID 24 (C): 1.352 0.155 -0.516 -1.297 0.062 -0.067 RESID 25 (G): 3.878 ----- 1.399 0.221 ----- 0.218 RESID 26 (G): 1.506 ----- 0.701 -0.144 ----- 0.013 RESID 27 (V): -2.499 -0.328 0.153 0.728 -2.164 -0.062 RESID 28 (G): -2.262 ----- -0.008 0.289 ----- 0.100 RESID 29 (I): 3.204 -0.333 1.823 1.444 -1.062 0.220 RESID 30 (A): 1.314 -0.290 0.627 0.858 -1.058 -0.120 RESID 31 (S): -0.890 -0.255 1.077 0.452 -1.591 0.063 RESID 32 (L): -1.327 0.351 -0.354 -0.339 1.335 -0.652 RESID 33 (Q): -0.006 -0.086 -0.930 -0.294 -0.360 0.395 RESID 34 (R): 0.663 0.068 1.308 0.844 -0.423 -0.056 RESID 35 (Y): 4.735 -0.140 0.044 0.176 -0.428 0.978 RESID 36 (S): 0.199 -0.089 -0.490 -0.296 -0.026 -0.308 RESID 37 (D): 1.689 -0.280 -0.631 -0.473 -1.583 0.108 RESID 38 (T): -0.298 0.257 0.045 -1.524 -0.147 -0.085 RESID 39 (K): 3.333 0.151 0.016 -0.440 -0.782 0.334 RESID 40 (D): 3.287 0.273 -0.383 0.648 1.089 -0.021 RESID 41 (G): 1.386 ----- -0.662 1.502 ----- -0.888 RESID 42 (Y): -4.026 -0.476 0.023 1.583 0.463 -0.346 RESID 43 (E): -2.630 0.367 -1.124 -0.721 -0.449 0.032 RESID 44 (F): -3.679 -0.342 -0.332 0.047 -1.474 0.263 RESID 45 (L): -2.473 0.559 -1.686 -1.251 2.270 0.274 RESID 46 (Y): -6.700 0.151 -0.636 -0.065 -0.513 0.208 RESID 47 (P): ----- -0.138 0.005 1.054 -1.343 ----- RESID 48 (N): 1.049 -0.067 -0.085 1.440 0.662 0.465 RESID 49 (G): 5.325 ----- 0.573 0.125 ----- 0.035 RESID 50 (W): 0.456 -0.128 -1.067 1.329 0.029 0.283 RESID 51 (I): -4.449 0.143 0.543 -0.510 2.717 0.522 RESID 52 (G): -1.092 ----- 0.127 1.461 ----- 0.278 RESID 53 (V): 2.891 -0.386 0.455 0.371 -0.937 -0.216 RESID 54 (D): 0.177 -0.057 0.478 0.339 -0.237 -0.089 RESID 55 (V): -1.303 -0.381 1.912 0.694 0.085 -0.078 RESID 56 (K): 3.457 0.185 0.010 0.248 -0.572 0.628 RESID 57 (G): -0.856 ----- 0.264 0.590 ----- -0.391 RESID 58 (A): 0.685 -0.060 0.180 1.111 -0.022 0.172 RESID 59 (S): -0.757 0.292 -1.243 -0.708 0.748 -0.068 RESID 60 (P): ----- 0.147 0.060 -0.172 -0.280 ----- RESID 61 (G): 0.862 ----- -0.123 0.662 ----- 0.126 RESID 62 (V): -2.640 0.500 0.312 -1.317 0.715 -0.266 RESID 63 (D): 0.216 -0.066 0.810 0.267 0.994 0.857 RESID 64 (V): -2.558 0.007 -1.158 0.307 0.340 -0.125 RESID 65 (V): 1.545 0.717 1.319 -0.100 2.773 0.271 RESID 66 (F): -3.590 0.330 -0.197 0.009 2.090 -0.540 RESID 67 (R): -4.579 -0.034 -0.780 -0.677 0.870 0.767 RESID 68 (D): -2.099 -0.506 0.734 0.714 1.789 -1.076 RESID 69 (L): -1.715 -0.118 -0.136 0.206 0.698 0.422 RESID 70 (I): 1.928 0.105 1.013 -1.557 0.755 0.139 RESID 71 (E): 3.175 -0.247 0.529 -0.325 -1.691 0.750 RESID 72 (R): -1.985 -0.184 -0.165 0.170 -0.530 -0.585 RESID 73 (D): 0.000 0.009 -2.128 -0.477 0.497 0.022 RESID 74 (E): 3.419 0.988 -0.916 0.213 2.042 -0.338 RESID 75 (N): -4.058 -0.130 -1.081 0.244 -0.167 0.566 RESID 76 (L): -7.272 0.241 0.311 -0.785 -0.151 0.434 RESID 77 (S): -4.584 0.544 0.080 0.045 1.228 -0.650 RESID 78 (V): -4.514 0.658 0.478 0.182 0.475 -0.181 RESID 79 (I): 0.237 0.099 1.216 -0.273 1.312 1.423 RESID 80 (I): 2.415 0.078 0.576 0.454 -0.996 0.225 RESID 81 (S): 1.549 0.033 0.472 -0.627 -0.683 0.507 RESID 82 (E): 0.348 -0.291 0.483 1.965 -0.753 0.184 RESID 83 (I): 1.920 -0.004 -1.126 0.690 2.083 0.213 RESID 84 (P): ----- 0.105 1.136 0.055 -0.359 ----- RESID 85 (S): 0.217 -0.149 -0.554 0.334 0.020 0.107 RESID 86 (D): -2.233 -0.117 0.041 -0.534 -1.124 0.393 RESID 87 (K): 1.301 0.113 0.998 -0.228 -1.098 0.066 RESID 88 (T): 0.221 -0.026 -0.284 0.852 -0.601 0.733 RESID 89 (L): -0.715 -0.026 -0.124 -0.488 0.600 -0.874 RESID 90 (T): -2.383 0.188 1.063 -1.302 0.080 -0.126 RESID 91 (D): 0.301 0.062 -0.853 -0.219 0.944 -0.359 RESID 92 (L): 0.275 0.207 0.234 -0.987 -1.363 0.067 RESID 93 (G): 3.738 ----- 2.206 -0.611 ----- 0.316 RESID 94 (T): 1.902 -0.383 -1.510 1.655 -0.752 0.636 RESID 95 (A): -0.899 -0.650 -0.169 0.151 -1.045 -0.101 RESID 96 (T): -4.803 -0.487 -1.312 -0.031 -0.226 -0.046 RESID 97 (D): 0.296 -0.145 0.999 0.168 -0.462 -0.659 RESID 98 (V): 1.732 -0.298 0.634 -0.218 -0.130 -0.299 RESID 99 (G): 0.546 ----- -1.026 1.589 ----- 0.729 RESID 100 (Y): -0.487 -0.011 0.798 0.248 -1.123 0.848 RESID 101 (R): 2.461 0.062 0.170 0.627 -0.096 -0.271 RESID 102 (F): -0.916 0.192 0.400 -1.456 -0.703 -0.258 RESID 103 (M): -0.339 -0.003 -0.303 -0.227 2.501 0.482 RESID 104 (K): -1.429 0.017 -0.988 -0.156 -0.352 -0.181 RESID 105 (T): -2.011 -0.008 0.363 -1.087 0.501 -0.153 RESID 106 (V): 2.216 0.097 1.164 0.194 0.476 -0.365 RESID 107 (N): 1.969 0.169 1.621 0.217 0.114 0.035 RESID 108 (D): 1.374 0.170 0.454 -0.539 -0.355 0.509 RESID 109 (A): 0.755 0.181 -0.458 -1.450 -0.203 0.034 RESID 110 (S): 1.293 -0.091 -0.519 0.789 0.646 -0.074 RESID 111 (Q): -2.399 0.334 -1.026 -2.882 0.179 0.337 RESID 112 (G): 0.844 ----- -0.839 -0.972 ----- -0.054 RESID 113 (D): 0.196 -0.189 -0.576 0.249 -2.461 0.491 RESID 114 (R): -2.400 0.325 1.731 -0.377 0.176 -0.245 RESID 115 (Q): 0.859 0.015 0.581 0.425 -1.358 0.532 RESID 116 (A): 6.064 -0.024 -0.014 0.785 -0.095 0.879 RESID 117 (E): 0.061 -0.014 -0.991 0.009 0.382 0.473 RESID 118 (L): -1.756 -0.054 -0.293 0.559 0.800 -0.064 RESID 119 (I): 0.495 0.275 -0.625 -1.197 0.473 0.475 RESID 120 (N): 0.456 0.174 -0.650 1.041 2.512 0.017 RESID 121 (A): 3.812 0.319 -0.898 -0.521 1.111 -0.175 RESID 122 (E): 0.576 0.057 -0.197 0.039 0.204 0.334 RESID 123 (A): 0.733 0.040 -0.104 0.348 0.991 0.455 RESID 124 (R): 0.545 0.129 -1.642 -0.501 -1.223 0.244 RESID 125 (D): -0.834 -0.412 0.361 -0.026 1.181 -0.044 RESID 126 (E): 0.698 0.020 -0.688 -0.210 -3.168 -0.229 RESID 127 (D): 2.570 -0.039 -1.204 0.415 0.049 -0.064 RESID 128 (G): 3.269 ----- -0.619 -0.006 ----- 0.282 RESID 129 (Q): 2.940 -0.202 -0.671 -0.517 -1.986 -0.544 RESID 130 (V): 6.625 0.070 0.854 0.859 -1.198 0.059 RESID 131 (Y): 1.791 0.150 0.488 0.352 1.215 -0.234 RESID 132 (Y): -2.767 0.723 -0.049 -1.726 -0.988 -0.025 RESID 133 (T): -1.324 0.902 1.334 -0.694 0.012 -0.027 RESID 134 (L): -1.789 0.517 -0.173 -1.690 -0.145 0.834 RESID 135 (E): -1.196 0.842 0.630 -0.782 -0.146 0.732 RESID 136 (Y): 2.942 -0.347 -2.407 0.176 0.352 0.547 RESID 137 (R): -1.881 0.655 -0.800 -0.978 -0.883 0.126 RESID 138 (V): 1.885 0.062 -0.100 0.909 1.892 0.198 RESID 139 (L): 1.602 0.310 0.870 0.518 0.154 0.520 RESID 140 (V): -2.176 -0.033 0.728 0.853 -0.917 0.664 RESID 141 (G): 1.555 ----- 0.171 0.536 ----- 0.254 RESID 142 (D): 0.587 -0.289 0.163 0.700 0.467 0.206 RESID 143 (N): 0.133 0.005 0.865 0.027 -1.112 0.119 RESID 144 (V): 2.623 0.150 0.073 0.538 ----- 0.394 RESID 145 (E): 1.331 0.282 0.314 -0.724 1.635 0.646 RESID 146 (R): 0.134 0.447 -1.642 -1.026 1.564 0.327 RESID 147 (H): 7.760 0.082 -0.464 -1.713 0.481 0.694 RESID 148 (D): 1.866 1.103 0.993 -0.549 -1.521 0.776 RESID 149 (L): -2.073 0.387 0.357 0.746 1.485 0.803 RESID 150 (A): 0.352 0.664 0.461 -1.275 -0.259 0.929 RESID 151 (S): -2.984 0.437 -0.199 -0.169 1.052 1.164 RESID 152 (V): -2.836 0.390 0.776 -0.976 2.088 0.298 RESID 153 (T): -5.125 -0.097 -1.336 0.189 -3.104 -0.170 RESID 154 (T): -6.731 0.306 -0.036 -0.980 1.253 -0.437 RESID 155 (N): -6.897 0.113 -0.065 1.046 1.233 0.325 RESID 156 (R): -2.109 -0.051 0.363 0.236 -1.470 0.493 RESID 157 (G): 1.666 ----- -0.323 0.719 ----- 0.355 RESID 158 (K): -2.536 0.285 -0.666 -1.186 0.229 0.190 RESID 159 (L): -2.650 0.042 -0.021 -0.098 0.435 -0.144 RESID 160 (I): 1.315 0.311 -1.312 2.699 2.014 -0.225 RESID 161 (T): -1.409 -0.395 -1.442 0.530 -1.366 0.583 RESID 162 (F): 3.731 0.034 -0.314 -1.138 -1.495 0.612 RESID 163 (D): -0.242 -0.448 0.260 0.661 0.725 0.418 RESID 164 (L): 3.855 -0.221 -1.169 -0.400 -2.489 0.393 RESID 165 (S): -3.200 0.239 0.064 -1.051 1.246 0.246 RESID 166 (T): 0.072 0.438 0.408 -1.350 -3.694 0.545 RESID 167 (A): -0.420 0.299 0.975 -1.301 0.692 -0.590 RESID 168 (E): 1.779 0.502 0.510 -0.402 -0.579 -0.597 RESID 169 (D): -5.203 0.042 -0.267 -0.781 -0.840 -0.265 RESID 170 (R): 1.308 -0.270 -0.192 0.195 0.883 0.095 RESID 171 (W): -0.840 -0.558 -0.209 -0.567 0.167 -0.102 RESID 172 (D): -2.658 -0.496 -0.728 0.649 -0.550 0.289 RESID 173 (T): -2.112 -0.127 0.118 0.022 -0.127 -0.194 RESID 174 (V): -0.025 -0.022 0.980 1.180 2.176 -0.240 RESID 175 (K): 2.221 -0.613 -0.577 0.601 -1.553 0.413 RESID 176 (S): -0.907 -0.352 0.615 1.611 -0.660 0.129 RESID 177 (L): 4.008 0.443 0.501 0.284 -0.257 0.709 RESID 178 (F): 2.763 0.321 -0.571 -2.945 -2.110 2.421 RESID 179 (D): 1.681 -0.075 0.722 0.275 0.012 0.918 RESID 180 (T): 0.748 -0.153 0.407 -0.336 0.296 -0.542 RESID 181 (V): 1.096 -0.079 2.320 0.465 0.624 0.572 RESID 182 (A): 3.983 0.691 0.747 1.363 -0.518 1.948 RESID 183 (S): -1.098 -0.197 -2.557 0.487 -0.168 -0.192 RESID 184 (S): 1.284 -0.070 -1.609 -0.143 -0.080 -0.421 RESID 185 (F): 2.438 0.297 -0.526 -0.905 -1.580 -0.526 RESID 186 (H): 6.441 0.576 -0.507 -0.598 -1.951 -0.088 RESID 187 (V): -5.014 -0.043 0.391 -0.902 -1.559 0.037 DATA CS_STAT_INFO N RMS: 2.691 ppm Count: 164 Average Difference: -0.075 +/- 2.698 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 183 Average Difference: -0.060 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.857 ppm Count: 168 Average Difference: 0.014 +/- 0.860 ppm DATA CS_STAT_INFO CA RMS: 0.878 ppm Count: 168 Average Difference: 0.012 +/- 0.880 ppm DATA CS_STAT_INFO CB RMS: 1.222 ppm Count: 152 Average Difference: 0.072 +/- 1.224 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 164 Average Difference: -0.164 +/- 0.481 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 20 (P): HA 4.472 4.472 4.482 -0.010 RESID 20 (P): C 177.006 177.006 176.734 0.272 RESID 20 (P): CA 63.040 63.040 62.508 0.532 RESID 20 (P): CB 32.064 32.064 32.604 -0.540 RESID 21 (L): N 122.423 122.423 121.518 0.905 RESID 21 (L): HA 4.341 4.341 4.339 0.002 RESID 21 (L): C 177.928 177.928 178.228 -0.300 RESID 21 (L): CA 55.318 55.318 55.194 0.124 RESID 21 (L): CB 42.266 42.266 42.166 0.100 RESID 21 (L): H 8.551 8.551 8.112 0.439 RESID 22 (G): N 109.759 109.759 110.270 -0.511 RESID 22 (G): C 174.309 174.309 175.487 -1.178 RESID 22 (G): CA 45.230 45.230 45.184 0.046 RESID 22 (G): H 8.423 8.423 8.747 -0.324 RESID 23 (S): N 115.538 115.538 114.321 1.217 RESID 23 (S): HA 4.488 4.488 4.254 0.234 RESID 23 (S): C 174.841 174.841 175.241 -0.400 RESID 23 (S): CA 58.329 58.329 60.132 -1.803 RESID 23 (S): CB 63.957 63.957 63.368 0.589 RESID 23 (S): H 8.233 8.233 8.771 -0.538 RESID 24 (C): N 120.699 120.699 116.911 3.788 RESID 24 (C): HA 4.542 4.542 4.713 -0.171 RESID 24 (C): C 175.079 175.079 174.931 0.148 RESID 24 (C): CA 58.717 58.717 57.646 1.071 RESID 24 (C): CB 27.969 27.969 28.972 -1.003 RESID 24 (C): H 8.493 8.493 7.785 0.708 RESID 25 (G): N 110.895 110.895 110.596 0.299 RESID 25 (G): C 174.402 174.402 173.997 0.405 RESID 25 (G): CA 45.478 45.478 45.688 -0.210 RESID 25 (G): H 8.449 8.449 7.833 0.616 RESID 26 (G): N 108.733 108.733 108.244 0.489 RESID 26 (G): C 174.113 174.113 173.390 0.723 RESID 26 (G): CA 45.180 45.180 44.963 0.217 RESID 26 (G): H 8.236 8.236 8.247 -0.011 RESID 27 (V): N 118.903 118.903 122.383 -3.480 RESID 27 (V): HA 4.124 4.124 4.508 -0.384 RESID 27 (V): C 176.630 176.630 176.414 0.216 RESID 27 (V): CA 62.385 62.385 61.731 0.654 RESID 27 (V): CB 32.521 32.521 34.166 -1.645 RESID 27 (V): H 8.019 8.019 8.106 -0.087 RESID 28 (G): N 112.317 112.317 112.855 -0.538 RESID 28 (G): C 174.378 174.378 174.138 0.240 RESID 28 (G): CA 45.346 45.346 44.178 1.167 RESID 28 (G): H 8.483 8.483 8.270 0.213 RESID 29 (I): N 119.788 119.788 118.147 1.641 RESID 29 (I): HA 4.081 4.081 4.349 -0.268 RESID 29 (I): C 176.168 176.168 176.327 -0.159 RESID 29 (I): CA 61.412 61.412 60.875 0.537 RESID 29 (I): CB 38.557 38.557 38.706 -0.149 RESID 29 (I): H 7.948 7.948 7.998 -0.050 RESID 30 (A): N 126.009 126.009 130.645 -4.636 RESID 30 (A): HA 4.288 4.288 4.190 0.098 RESID 30 (A): C 177.504 177.504 177.391 0.113 RESID 30 (A): CA 52.865 52.865 53.301 -0.436 RESID 30 (A): CB 18.966 18.966 19.019 -0.053 RESID 30 (A): H 8.247 8.247 8.499 -0.252 RESID 31 (S): N 113.949 113.949 113.947 0.002 RESID 31 (S): HA 4.392 4.392 4.559 -0.167 RESID 31 (S): C 173.644 173.644 173.428 0.216 RESID 31 (S): CA 58.329 58.329 57.562 0.767 RESID 31 (S): CB 63.609 63.609 66.028 -2.420 RESID 31 (S): H 8.045 8.045 8.203 -0.158 RESID 32 (L): N 122.240 122.240 123.508 -1.268 RESID 32 (L): HA 4.545 4.545 3.981 0.564 RESID 32 (L): C 176.001 176.001 176.725 -0.724 RESID 32 (L): CA 53.877 53.877 55.482 -1.605 RESID 32 (L): CB 44.245 44.245 42.150 2.095 RESID 32 (L): H 7.749 7.749 8.280 -0.531 RESID 33 (Q): N 120.685 120.685 121.936 -1.251 RESID 33 (Q): HA 4.382 4.382 4.691 -0.309 RESID 33 (Q): C 172.944 172.944 173.559 -0.615 RESID 33 (Q): CA 53.461 53.461 53.736 -0.275 RESID 33 (Q): CB 30.743 30.743 31.609 -0.866 RESID 33 (Q): H 8.780 8.780 8.162 0.618 RESID 34 (R): N 120.341 120.341 118.054 2.287 RESID 34 (R): HA 4.904 4.904 4.726 0.178 RESID 34 (R): C 175.846 175.846 174.647 1.199 RESID 34 (R): CA 55.701 55.701 54.735 0.966 RESID 34 (R): CB 32.742 32.742 33.068 -0.326 RESID 34 (R): H 8.274 8.274 8.358 -0.084 RESID 35 (Y): N 128.733 128.733 124.274 4.459 RESID 35 (Y): HA 4.558 4.558 4.697 -0.139 RESID 35 (Y): C 173.307 173.307 173.325 -0.018 RESID 35 (Y): CA 57.733 57.733 57.747 -0.014 RESID 35 (Y): CB 41.583 41.583 41.431 0.152 RESID 35 (Y): H 9.104 9.104 8.207 0.897 RESID 36 (S): N 119.150 119.150 120.624 -1.474 RESID 36 (S): HA 4.786 4.786 4.965 -0.179 RESID 36 (S): C 172.002 172.002 172.444 -0.442 RESID 36 (S): CA 56.341 56.341 56.475 -0.134 RESID 36 (S): CB 65.327 65.327 66.541 -1.214 RESID 36 (S): H 7.398 7.398 7.803 -0.405 RESID 37 (D): N 124.935 124.935 123.025 1.910 RESID 37 (D): HA 4.671 4.671 4.994 -0.323 RESID 37 (D): C 176.089 176.089 176.939 -0.850 RESID 37 (D): CA 52.809 52.809 53.947 -1.138 RESID 37 (D): CB 42.465 42.465 44.182 -1.718 RESID 37 (D): H 8.607 8.607 8.355 0.252 RESID 38 (T): N 117.032 117.032 114.004 3.028 RESID 38 (T): HA 4.316 4.316 3.910 0.406 RESID 38 (T): C 175.794 175.794 175.459 0.335 RESID 38 (T): CA 63.123 63.123 64.894 -1.771 RESID 38 (T): CB 68.905 68.905 68.907 -0.002 RESID 38 (T): H 8.470 8.470 8.576 -0.106 RESID 39 (K): N 124.893 124.893 120.874 4.019 RESID 39 (K): HA 4.189 4.189 4.131 0.058 RESID 39 (K): C 177.678 177.678 176.902 0.776 RESID 39 (K): CA 58.795 58.795 58.688 0.107 RESID 39 (K): CB 31.668 31.668 31.758 -0.090 RESID 39 (K): H 8.201 8.201 8.121 0.080 RESID 40 (D): N 118.183 118.183 115.670 2.513 RESID 40 (D): HA 4.821 4.821 4.591 0.230 RESID 40 (D): C 176.752 176.752 176.817 -0.065 RESID 40 (D): CA 54.879 54.879 54.127 0.752 RESID 40 (D): CB 41.869 41.869 40.932 0.937 RESID 40 (D): H 8.480 8.480 8.197 0.283 RESID 41 (G): N 108.978 108.978 107.782 1.196 RESID 41 (G): C 172.396 172.396 173.321 -0.925 RESID 41 (G): CA 47.116 47.116 45.751 1.365 RESID 41 (G): H 7.421 7.421 8.317 -0.896 RESID 42 (Y): N 112.046 112.046 116.277 -4.231 RESID 42 (Y): HA 5.394 5.394 5.863 -0.469 RESID 42 (Y): C 173.028 173.028 172.908 0.120 RESID 42 (Y): CA 55.832 55.832 54.673 1.159 RESID 42 (Y): CB 41.854 41.854 41.631 0.223 RESID 42 (Y): H 7.506 7.506 7.725 -0.219 RESID 43 (E): N 117.470 117.470 120.292 -2.822 RESID 43 (E): HA 5.468 5.468 5.070 0.398 RESID 43 (E): C 173.311 173.311 174.343 -1.032 RESID 43 (E): CA 54.231 54.231 55.178 -0.947 RESID 43 (E): CB 33.625 33.625 34.076 -0.451 RESID 43 (E): H 8.934 8.934 8.911 0.023 RESID 44 (F): N 112.795 112.795 117.102 -4.307 RESID 44 (F): HA 4.842 4.842 5.231 -0.389 RESID 44 (F): C 172.776 172.776 173.267 -0.491 RESID 44 (F): CA 56.616 56.616 57.121 -0.505 RESID 44 (F): CB 40.449 40.449 41.405 -0.956 RESID 44 (F): H 8.532 8.532 8.454 0.078 RESID 45 (L): N 119.784 119.784 121.435 -1.651 RESID 45 (L): HA 5.520 5.520 4.876 0.644 RESID 45 (L): C 174.965 174.965 176.399 -1.434 RESID 45 (L): CA 52.774 52.774 54.211 -1.437 RESID 45 (L): CB 44.650 44.650 43.438 1.212 RESID 45 (L): H 9.241 9.241 8.718 0.523 RESID 46 (Y): N 113.008 113.008 117.398 -4.390 RESID 46 (Y): HA 4.913 4.913 4.742 0.171 RESID 46 (Y): C 171.354 171.354 171.891 -0.537 RESID 46 (Y): CA 54.757 54.757 54.638 0.119 RESID 46 (Y): CB 38.147 38.147 38.181 -0.034 RESID 46 (Y): H 8.951 8.951 7.877 1.074 RESID 47 (P): HA 4.007 4.007 3.838 0.169 RESID 47 (P): C 176.165 176.165 175.513 0.652 RESID 47 (P): CA 63.318 63.318 62.500 0.818 RESID 47 (P): CB 31.340 31.340 31.949 -0.609 RESID 48 (N): N 119.923 119.923 118.655 1.268 RESID 48 (N): HA 4.263 4.263 4.432 -0.169 RESID 48 (N): C 176.347 176.347 176.469 -0.122 RESID 48 (N): CA 55.201 55.201 53.354 1.847 RESID 48 (N): CB 38.588 38.588 39.202 -0.614 RESID 48 (N): H 8.163 8.163 8.057 0.106 RESID 49 (G): N 111.442 111.442 109.783 1.659 RESID 49 (G): C 174.985 174.985 174.834 0.151 RESID 49 (G): CA 45.392 45.392 45.218 0.174 RESID 49 (G): H 8.702 8.702 8.755 -0.053 RESID 50 (W): N 122.100 122.100 120.410 1.690 RESID 50 (W): HA 5.342 5.342 5.186 0.156 RESID 50 (W): C 176.370 176.370 177.476 -1.106 RESID 50 (W): CA 57.293 57.293 56.604 0.689 RESID 50 (W): CB 30.104 30.104 30.141 -0.037 RESID 50 (W): H 8.008 8.008 7.695 0.313 RESID 51 (I): N 117.163 117.163 119.148 -1.985 RESID 51 (I): HA 4.955 4.955 4.841 0.114 RESID 51 (I): C 175.549 175.549 174.777 0.772 RESID 51 (I): CA 59.228 59.228 59.868 -0.640 RESID 51 (I): CB 42.089 42.089 41.077 1.012 RESID 51 (I): H 9.249 9.249 8.633 0.616 RESID 52 (G): N 111.812 111.812 111.106 0.706 RESID 52 (G): C 173.956 173.956 173.849 0.107 RESID 52 (G): CA 45.404 45.404 43.894 1.510 RESID 52 (G): H 8.787 8.787 8.349 0.438 RESID 53 (V): N 122.174 122.174 125.005 -2.831 RESID 53 (V): HA 4.144 4.144 4.210 -0.066 RESID 53 (V): C 174.921 174.921 175.173 -0.252 RESID 53 (V): CA 60.657 60.657 60.323 0.334 RESID 53 (V): CB 34.040 34.040 33.783 0.257 RESID 53 (V): H 7.763 7.763 8.226 -0.463 RESID 54 (D): N 125.424 125.424 126.532 -1.108 RESID 54 (D): HA 4.589 4.589 4.635 -0.046 RESID 54 (D): C 176.890 176.890 175.963 0.927 RESID 54 (D): CA 54.450 54.450 54.419 0.031 RESID 54 (D): CB 41.173 41.173 41.235 -0.062 RESID 54 (D): H 8.425 8.425 8.552 -0.127 RESID 55 (V): N 120.335 120.335 119.252 1.083 RESID 55 (V): HA 4.168 4.168 4.417 -0.249 RESID 55 (V): C 176.785 176.785 175.455 1.330 RESID 55 (V): CA 61.919 61.919 61.179 0.740 RESID 55 (V): CB 31.790 31.790 32.274 -0.484 RESID 55 (V): H 8.215 8.215 8.206 0.009 RESID 56 (K): N 124.881 124.881 123.039 1.842 RESID 56 (K): HA 4.202 4.202 4.272 -0.070 RESID 56 (K): C 177.828 177.828 177.951 -0.123 RESID 56 (K): CA 58.003 58.003 57.667 0.335 RESID 56 (K): CB 31.637 31.637 32.400 -0.763 RESID 56 (K): H 8.331 8.331 8.110 0.221 RESID 57 (G): N 111.152 111.152 112.091 -0.939 RESID 57 (G): C 174.253 174.253 174.138 0.115 RESID 57 (G): CA 45.360 45.360 44.841 0.519 RESID 57 (G): H 8.651 8.651 8.969 -0.318 RESID 58 (A): N 123.085 123.085 122.521 0.564 RESID 58 (A): HA 4.383 4.383 4.421 -0.038 RESID 58 (A): C 177.125 177.125 177.243 -0.118 RESID 58 (A): CA 52.354 52.354 51.299 1.055 RESID 58 (A): CB 19.617 19.617 19.679 -0.062 RESID 58 (A): H 7.839 7.839 7.539 0.300 RESID 59 (S): N 115.088 115.088 115.435 -0.347 RESID 59 (S): HA 4.688 4.688 4.420 0.268 RESID 59 (S): C 171.885 171.885 173.525 -1.640 RESID 59 (S): CA 56.951 56.951 57.698 -0.747 RESID 59 (S): CB 63.123 63.123 62.955 0.168 RESID 59 (S): H 8.186 8.186 8.270 -0.084 RESID 60 (P): HA 4.349 4.349 4.403 -0.054 RESID 60 (P): C 177.660 177.660 177.182 0.478 RESID 60 (P): CA 64.225 64.225 63.908 0.317 RESID 60 (P): CB 31.541 31.541 31.685 -0.144 RESID 61 (G): N 111.997 111.997 111.618 0.379 RESID 61 (G): C 174.070 174.070 174.138 -0.068 RESID 61 (G): CA 45.614 45.614 45.083 0.531 RESID 61 (G): H 8.730 8.730 8.492 0.238 RESID 62 (V): N 120.539 120.539 121.545 -1.006 RESID 62 (V): HA 4.277 4.277 3.807 0.470 RESID 62 (V): C 175.277 175.277 174.957 0.320 RESID 62 (V): CA 62.927 62.927 64.557 -1.630 RESID 62 (V): CB 31.555 31.555 31.547 0.008 RESID 62 (V): H 7.573 7.573 7.387 0.186 RESID 63 (D): N 128.619 128.619 127.669 0.950 RESID 63 (D): HA 4.907 4.907 4.937 -0.030 RESID 63 (D): C 176.177 176.177 175.322 0.855 RESID 63 (D): CA 55.855 55.855 54.718 1.137 RESID 63 (D): CB 44.275 44.275 44.080 0.195 RESID 63 (D): H 9.084 9.084 8.247 0.837 RESID 64 (V): N 115.687 115.687 117.020 -1.333 RESID 64 (V): HA 4.310 4.310 4.304 0.006 RESID 64 (V): C 172.853 172.853 173.753 -0.900 RESID 64 (V): CA 61.171 61.171 60.667 0.504 RESID 64 (V): CB 35.908 35.908 36.161 -0.253 RESID 64 (V): H 7.314 7.314 7.330 -0.016 RESID 65 (V): N 124.933 124.933 116.728 8.205 RESID 65 (V): HA 5.056 5.056 4.659 0.397 RESID 65 (V): C 175.266 175.266 173.824 1.442 RESID 65 (V): CA 61.082 61.082 60.025 1.057 RESID 65 (V): CB 36.667 36.667 34.566 2.101 RESID 65 (V): H 8.146 8.146 7.973 0.173 RESID 66 (F): N 122.916 122.916 123.592 -0.676 RESID 66 (F): HA 5.491 5.491 5.371 0.120 RESID 66 (F): C 174.371 174.371 174.960 -0.589 RESID 66 (F): CA 56.529 56.529 56.415 0.114 RESID 66 (F): CB 44.159 44.159 42.445 1.714 RESID 66 (F): H 8.469 8.469 8.426 0.043 RESID 67 (R): N 116.381 116.381 120.978 -4.597 RESID 67 (R): HA 4.505 4.505 4.548 -0.043 RESID 67 (R): C 173.455 173.455 174.263 -0.808 RESID 67 (R): CA 53.834 53.834 54.539 -0.705 RESID 67 (R): CB 34.898 34.898 34.068 0.830 RESID 67 (R): H 9.271 9.271 8.750 0.521 RESID 68 (D): N 121.066 121.066 122.883 -1.817 RESID 68 (D): HA 4.051 4.051 4.353 -0.302 RESID 68 (D): C 176.670 176.670 175.788 0.882 RESID 68 (D): CA 54.616 54.616 53.394 1.222 RESID 68 (D): CB 42.901 42.901 41.318 1.583 RESID 68 (D): H 7.165 7.165 7.921 -0.756 RESID 69 (L): N 124.078 124.078 126.645 -2.567 RESID 69 (L): HA 4.025 4.025 4.101 -0.076 RESID 69 (L): C 177.463 177.463 177.882 -0.419 RESID 69 (L): CA 57.408 57.408 57.873 -0.465 RESID 69 (L): CB 43.149 43.149 42.370 0.779 RESID 69 (L): H 8.314 8.314 8.040 0.274 RESID 70 (I): N 118.341 118.341 116.863 1.478 RESID 70 (I): HA 4.073 4.073 3.942 0.131 RESID 70 (I): C 177.093 177.093 176.768 0.325 RESID 70 (I): CA 61.858 61.858 63.133 -1.275 RESID 70 (I): CB 38.620 38.620 37.391 1.229 RESID 70 (I): H 8.178 8.178 8.182 -0.004 RESID 71 (E): N 122.254 122.254 117.783 4.471 RESID 71 (E): HA 4.384 4.384 4.515 -0.131 RESID 71 (E): C 176.084 176.084 176.313 -0.229 RESID 71 (E): CA 54.808 54.808 55.272 -0.464 RESID 71 (E): CB 28.758 28.758 30.261 -1.503 RESID 71 (E): H 8.974 8.974 8.218 0.756 RESID 72 (R): N 121.414 121.414 123.536 -2.122 RESID 72 (R): HA 3.982 3.982 4.023 -0.041 RESID 72 (R): C 176.478 176.478 177.234 -0.756 RESID 72 (R): CA 58.240 58.240 58.914 -0.674 RESID 72 (R): CB 29.964 29.964 30.399 -0.435 RESID 72 (R): H 8.052 8.052 8.594 -0.542 RESID 73 (D): N 117.425 117.425 117.964 -0.539 RESID 73 (D): HA 4.451 4.451 4.503 -0.052 RESID 73 (D): C 173.783 173.783 175.964 -2.181 RESID 73 (D): CA 55.074 55.074 55.981 -0.907 RESID 73 (D): CB 40.742 40.742 41.111 -0.369 RESID 73 (D): H 8.455 8.455 8.352 0.103 RESID 74 (E): N 124.050 124.050 119.405 4.645 RESID 74 (E): HA 5.499 5.499 4.346 1.153 RESID 74 (E): C 174.110 174.110 175.102 -0.992 RESID 74 (E): CA 56.478 56.478 56.387 0.091 RESID 74 (E): CB 32.446 32.446 30.382 2.064 RESID 74 (E): H 7.773 7.773 7.465 0.308 RESID 75 (N): N 119.794 119.794 122.168 -2.374 RESID 75 (N): HA 4.763 4.763 5.008 -0.245 RESID 75 (N): C 171.893 171.893 173.022 -1.129 RESID 75 (N): CA 52.963 52.963 52.777 0.186 RESID 75 (N): CB 42.369 42.369 42.058 0.311 RESID 75 (N): H 8.891 8.891 8.692 0.199 RESID 76 (L): N 116.438 116.438 113.319 3.119 RESID 76 (L): HA 5.341 5.341 5.109 0.232 RESID 76 (L): C 174.630 174.630 174.239 0.391 RESID 76 (L): CA 52.828 52.828 55.016 -2.188 RESID 76 (L): CB 45.879 45.879 45.675 0.204 RESID 76 (L): H 9.166 9.166 8.575 0.591 RESID 77 (S): N 114.543 114.543 114.160 0.383 RESID 77 (S): HA 5.432 5.432 4.928 0.504 RESID 77 (S): C 172.602 172.602 172.996 -0.394 RESID 77 (S): CA 56.593 56.593 56.983 -0.390 RESID 77 (S): CB 66.720 66.720 65.509 1.211 RESID 77 (S): H 8.352 8.352 9.114 -0.762 RESID 78 (V): N 122.017 122.017 126.695 -4.678 RESID 78 (V): HA 4.969 4.969 4.287 0.682 RESID 78 (V): C 174.861 174.861 174.518 0.343 RESID 78 (V): CA 61.184 61.184 61.219 -0.035 RESID 78 (V): CB 33.312 33.312 33.261 0.051 RESID 78 (V): H 8.306 8.306 8.381 -0.075 RESID 79 (I): N 128.458 128.458 128.003 0.455 RESID 79 (I): HA 4.721 4.721 4.667 0.054 RESID 79 (I): C 175.639 175.639 174.478 1.161 RESID 79 (I): CA 60.244 60.244 60.390 -0.146 RESID 79 (I): CB 41.286 41.286 40.266 1.020 RESID 79 (I): H 9.193 9.193 7.857 1.336 RESID 80 (I): N 129.957 129.957 127.653 2.304 RESID 80 (I): HA 5.042 5.042 4.994 0.048 RESID 80 (I): C 175.727 175.727 175.028 0.699 RESID 80 (I): CA 60.158 60.158 59.810 0.347 RESID 80 (I): CB 39.777 39.777 40.576 -0.799 RESID 80 (I): H 9.140 9.140 9.123 0.017 RESID 81 (S): N 122.084 122.084 120.941 1.143 RESID 81 (S): HA 4.878 4.878 4.755 0.123 RESID 81 (S): C 172.933 172.933 172.148 0.785 RESID 81 (S): CA 56.689 56.689 57.282 -0.593 RESID 81 (S): CB 65.862 65.862 66.756 -0.894 RESID 81 (S): H 9.079 9.079 8.924 0.155 RESID 82 (E): N 121.983 121.983 121.583 0.400 RESID 82 (E): HA 4.592 4.592 4.833 -0.241 RESID 82 (E): C 176.501 176.501 176.123 0.378 RESID 82 (E): CA 56.841 56.841 54.515 2.326 RESID 82 (E): CB 30.510 30.510 30.734 -0.224 RESID 82 (E): H 8.664 8.664 8.431 0.233 RESID 83 (I): N 121.194 121.194 120.366 0.828 RESID 83 (I): HA 4.577 4.577 4.526 0.051 RESID 83 (I): C 173.233 173.233 174.546 -1.313 RESID 83 (I): CA 58.798 58.798 58.325 0.473 RESID 83 (I): CB 39.488 39.488 37.463 2.025 RESID 83 (I): H 8.271 8.271 7.907 0.364 RESID 84 (P): HA 4.451 4.451 4.510 -0.059 RESID 84 (P): C 177.697 177.697 177.791 -0.094 RESID 84 (P): CA 63.197 63.197 62.659 0.538 RESID 84 (P): CB 32.065 32.065 32.451 -0.386 RESID 85 (S): N 116.018 116.018 118.597 -2.579 RESID 85 (S): HA 4.149 4.149 4.178 -0.029 RESID 85 (S): C 174.387 174.387 174.891 -0.504 RESID 85 (S): CA 60.348 60.348 60.617 -0.269 RESID 85 (S): CB 63.402 63.402 63.250 0.152 RESID 85 (S): H 8.465 8.465 8.683 -0.218 RESID 86 (D): N 118.568 118.568 119.274 -0.706 RESID 86 (D): HA 4.558 4.558 4.559 -0.001 RESID 86 (D): C 175.732 175.732 175.901 -0.169 RESID 86 (D): CA 53.810 53.810 55.290 -1.480 RESID 86 (D): CB 40.218 40.218 40.905 -0.687 RESID 86 (D): H 8.531 8.531 8.418 0.113 RESID 87 (K): N 119.225 119.225 117.827 1.398 RESID 87 (K): HA 4.682 4.682 4.602 0.080 RESID 87 (K): C 175.814 175.814 174.986 0.828 RESID 87 (K): CA 54.861 54.861 55.307 -0.446 RESID 87 (K): CB 33.706 33.706 36.018 -2.312 RESID 87 (K): H 7.653 7.653 7.516 0.137 RESID 88 (T): N 113.175 113.175 110.712 2.463 RESID 88 (T): HA 4.529 4.529 4.501 0.028 RESID 88 (T): C 175.278 175.278 175.632 -0.354 RESID 88 (T): CA 60.699 60.699 59.484 1.215 RESID 88 (T): CB 70.710 70.710 71.665 -0.954 RESID 88 (T): H 8.608 8.608 8.127 0.481 RESID 89 (L): N 121.978 121.978 120.955 1.023 RESID 89 (L): HA 3.937 3.937 3.932 0.005 RESID 89 (L): C 177.698 177.698 177.706 -0.008 RESID 89 (L): CA 57.764 57.764 58.283 -0.519 RESID 89 (L): CB 42.495 42.495 41.553 0.941 RESID 89 (L): H 7.998 7.998 8.891 -0.893 RESID 90 (T): N 106.680 106.680 108.364 -1.684 RESID 90 (T): HA 4.221 4.221 3.923 0.298 RESID 90 (T): C 176.248 176.248 175.234 1.014 RESID 90 (T): CA 63.648 63.648 64.688 -1.040 RESID 90 (T): CB 68.620 68.620 68.138 0.482 RESID 90 (T): H 7.798 7.798 7.675 0.123 RESID 91 (D): N 120.626 120.626 120.962 -0.336 RESID 91 (D): HA 4.610 4.610 4.478 0.132 RESID 91 (D): C 177.133 177.133 178.797 -1.664 RESID 91 (D): CA 55.601 55.601 55.947 -0.346 RESID 91 (D): CB 41.673 41.673 41.158 0.515 RESID 91 (D): H 7.805 7.805 7.809 -0.004 RESID 92 (L): N 120.238 120.238 119.561 0.677 RESID 92 (L): HA 4.221 4.221 4.103 0.118 RESID 92 (L): C 176.907 176.907 176.972 -0.065 RESID 92 (L): CA 55.643 55.643 56.750 -1.107 RESID 92 (L): CB 41.324 41.324 42.401 -1.077 RESID 92 (L): H 8.182 8.182 8.220 -0.038 RESID 93 (G): N 105.772 105.772 101.435 4.337 RESID 93 (G): C 173.853 173.853 171.877 1.976 RESID 93 (G): CA 44.028 44.028 44.645 -0.617 RESID 93 (G): H 7.713 7.713 7.369 0.344 RESID 94 (T): N 111.354 111.354 109.621 1.733 RESID 94 (T): HA 4.426 4.426 4.773 -0.347 RESID 94 (T): C 174.396 174.396 176.031 -1.635 RESID 94 (T): CA 61.220 61.220 59.819 1.401 RESID 94 (T): CB 71.400 71.400 71.955 -0.555 RESID 94 (T): H 8.842 8.842 8.228 0.614 RESID 95 (A): N 122.586 122.586 123.487 -0.901 RESID 95 (A): HA 3.326 3.326 3.816 -0.490 RESID 95 (A): C 179.120 179.120 179.204 -0.084 RESID 95 (A): CA 55.624 55.624 55.529 0.095 RESID 95 (A): CB 16.979 16.979 17.977 -0.998 RESID 95 (A): H 8.861 8.861 8.865 -0.004 RESID 96 (T): N 110.298 110.298 114.566 -4.268 RESID 96 (T): HA 3.479 3.479 3.953 -0.474 RESID 96 (T): C 175.297 175.297 176.517 -1.220 RESID 96 (T): CA 66.314 66.314 66.242 0.072 RESID 96 (T): CB 68.335 68.335 68.483 -0.148 RESID 96 (T): H 7.757 7.757 7.758 -0.001 RESID 97 (D): N 122.829 122.829 122.084 0.745 RESID 97 (D): HA 4.412 4.412 4.611 -0.199 RESID 97 (D): C 179.693 179.693 178.590 1.103 RESID 97 (D): CA 57.994 57.994 57.377 0.617 RESID 97 (D): CB 40.531 40.531 40.774 -0.243 RESID 97 (D): H 7.448 7.448 8.056 -0.608 RESID 98 (V): N 121.175 121.175 119.538 1.637 RESID 98 (V): HA 3.482 3.482 3.809 -0.327 RESID 98 (V): C 178.667 178.667 178.383 0.284 RESID 98 (V): CA 66.557 66.557 66.484 0.073 RESID 98 (V): CB 31.508 31.508 31.551 -0.043 RESID 98 (V): H 8.390 8.390 8.734 -0.344 RESID 99 (G): N 108.920 108.920 108.170 0.750 RESID 99 (G): C 175.133 175.133 176.145 -1.012 RESID 99 (G): CA 49.050 49.050 47.441 1.609 RESID 99 (G): H 8.630 8.630 7.890 0.740 RESID 100 (Y): N 121.598 121.598 122.184 -0.586 RESID 100 (Y): HA 4.328 4.328 4.324 0.004 RESID 100 (Y): C 179.383 179.383 178.525 0.858 RESID 100 (Y): CA 61.739 61.739 61.517 0.222 RESID 100 (Y): CB 37.099 37.099 38.236 -1.137 RESID 100 (Y): H 8.880 8.880 7.897 0.983 RESID 101 (R): N 121.436 121.436 118.872 2.564 RESID 101 (R): HA 4.087 4.087 4.023 0.064 RESID 101 (R): C 178.906 178.906 178.726 0.180 RESID 101 (R): CA 59.547 59.547 58.730 0.818 RESID 101 (R): CB 29.623 29.623 29.614 0.009 RESID 101 (R): H 8.102 8.102 8.174 -0.072 RESID 102 (F): N 121.581 121.581 122.518 -0.937 RESID 102 (F): HA 4.387 4.387 4.199 0.188 RESID 102 (F): C 177.731 177.731 177.266 0.465 RESID 102 (F): CA 60.006 60.006 61.418 -1.412 RESID 102 (F): CB 38.241 38.241 38.925 -0.684 RESID 102 (F): H 8.511 8.511 8.575 -0.064 RESID 103 (M): N 117.909 117.909 118.133 -0.224 RESID 103 (M): HA 3.850 3.850 3.803 0.047 RESID 103 (M): C 178.063 178.063 178.329 -0.266 RESID 103 (M): CA 57.352 57.352 57.715 -0.363 RESID 103 (M): CB 33.654 33.654 31.127 2.527 RESID 103 (M): H 8.350 8.350 7.740 0.610 RESID 104 (K): N 118.874 118.874 120.194 -1.320 RESID 104 (K): HA 4.004 4.004 3.936 0.068 RESID 104 (K): C 177.910 177.910 179.001 -1.091 RESID 104 (K): CA 59.448 59.448 59.853 -0.405 RESID 104 (K): CB 31.685 31.685 32.355 -0.670 RESID 104 (K): H 7.578 7.578 7.721 -0.143 RESID 105 (T): N 114.567 114.567 116.544 -1.977 RESID 105 (T): HA 3.949 3.949 3.918 0.031 RESID 105 (T): C 176.912 176.912 176.895 0.017 RESID 105 (T): CA 66.108 66.108 66.734 -0.626 RESID 105 (T): CB 68.909 68.909 68.556 0.353 RESID 105 (T): H 7.667 7.667 7.868 -0.201 RESID 106 (V): N 122.160 122.160 121.125 1.035 RESID 106 (V): HA 3.491 3.491 3.366 0.125 RESID 106 (V): C 178.950 178.950 178.255 0.695 RESID 106 (V): CA 65.824 65.824 65.995 -0.171 RESID 106 (V): CB 31.509 31.509 31.370 0.139 RESID 106 (V): H 7.600 7.600 8.138 -0.538 RESID 107 (N): N 120.741 120.741 118.630 2.111 RESID 107 (N): HA 4.490 4.490 4.361 0.129 RESID 107 (N): C 178.483 178.483 176.884 1.599 RESID 107 (N): CA 55.942 55.942 55.637 0.305 RESID 107 (N): CB 37.890 37.890 37.696 0.194 RESID 107 (N): H 8.501 8.501 8.279 0.222 RESID 108 (D): N 121.211 121.211 119.928 1.283 RESID 108 (D): HA 4.480 4.480 4.285 0.195 RESID 108 (D): C 177.598 177.598 176.998 0.600 RESID 108 (D): CA 56.367 56.367 57.039 -0.672 RESID 108 (D): CB 40.242 40.242 40.853 -0.611 RESID 108 (D): H 8.824 8.824 8.327 0.497 RESID 109 (A): N 121.181 121.181 120.213 0.968 RESID 109 (A): HA 4.392 4.392 4.276 0.116 RESID 109 (A): C 177.936 177.936 178.476 -0.540 RESID 109 (A): CA 52.692 52.692 54.033 -1.341 RESID 109 (A): CB 18.889 18.889 19.132 -0.243 RESID 109 (A): H 7.507 7.507 7.445 0.062 RESID 110 (S): N 113.785 113.785 113.087 0.698 RESID 110 (S): HA 4.537 4.537 4.620 -0.083 RESID 110 (S): C 174.252 174.252 175.083 -0.831 RESID 110 (S): CA 58.565 58.565 57.903 0.662 RESID 110 (S): CB 64.795 64.795 64.204 0.591 RESID 110 (S): H 7.611 7.611 7.696 -0.085 RESID 111 (Q): N 119.994 119.994 122.898 -2.904 RESID 111 (Q): HA 4.423 4.423 4.142 0.281 RESID 111 (Q): C 176.441 176.441 177.564 -1.123 RESID 111 (Q): CA 55.792 55.792 58.819 -3.027 RESID 111 (Q): CB 28.843 28.843 28.584 0.259 RESID 111 (Q): H 8.414 8.414 8.377 0.037 RESID 112 (G): N 107.948 107.948 107.162 0.786 RESID 112 (G): C 174.406 174.406 175.265 -0.859 RESID 112 (G): CA 45.942 45.942 46.801 -0.859 RESID 112 (G): H 8.467 8.467 8.559 -0.092 RESID 113 (D): N 119.500 119.500 119.317 0.183 RESID 113 (D): HA 4.556 4.556 4.753 -0.197 RESID 113 (D): C 175.438 175.438 175.572 -0.134 RESID 113 (D): CA 54.680 54.680 54.513 0.167 RESID 113 (D): CB 40.194 40.194 42.536 -2.342 RESID 113 (D): H 8.423 8.423 7.870 0.553 RESID 114 (R): N 118.992 118.992 122.002 -3.010 RESID 114 (R): HA 5.061 5.061 4.339 0.722 RESID 114 (R): C 175.699 175.699 174.207 1.492 RESID 114 (R): CA 55.043 55.043 56.118 -1.075 RESID 114 (R): CB 32.640 32.640 31.424 1.216 RESID 114 (R): H 7.507 7.507 7.783 -0.276 RESID 115 (Q): N 121.149 121.149 124.139 -2.990 RESID 115 (Q): HA 4.669 4.669 4.664 0.005 RESID 115 (Q): C 173.696 173.696 173.817 -0.121 RESID 115 (Q): CA 54.557 54.557 54.263 0.294 RESID 115 (Q): CB 32.073 32.073 33.603 -1.530 RESID 115 (Q): H 8.814 8.814 8.103 0.711 RESID 116 (A): N 129.789 129.789 126.220 3.569 RESID 116 (A): HA 5.316 5.316 5.024 0.292 RESID 116 (A): C 176.503 176.503 176.803 -0.300 RESID 116 (A): CA 50.814 50.814 50.508 0.306 RESID 116 (A): CB 21.042 21.042 20.434 0.608 RESID 116 (A): H 9.836 9.836 8.520 1.316 RESID 117 (E): N 122.780 122.780 122.330 0.450 RESID 117 (E): HA 4.603 4.603 4.660 -0.057 RESID 117 (E): C 174.361 174.361 175.015 -0.654 RESID 117 (E): CA 54.320 54.320 54.339 -0.019 RESID 117 (E): CB 33.312 33.312 32.411 0.901 RESID 117 (E): H 9.252 9.252 8.940 0.312 RESID 118 (L): N 127.043 127.043 126.741 0.302 RESID 118 (L): HA 4.307 4.307 4.410 -0.103 RESID 118 (L): C 176.338 176.338 176.641 -0.303 RESID 118 (L): CA 55.522 55.522 54.774 0.748 RESID 118 (L): CB 42.641 42.641 42.046 0.595 RESID 118 (L): H 8.765 8.765 8.864 -0.099 RESID 119 (I): N 128.101 128.101 126.980 1.121 RESID 119 (I): HA 4.096 4.096 3.840 0.256 RESID 119 (I): C 175.634 175.634 176.425 -0.791 RESID 119 (I): CA 62.403 62.403 63.266 -0.863 RESID 119 (I): CB 39.058 39.058 38.624 0.433 RESID 119 (I): H 9.244 9.244 8.595 0.649 RESID 120 (N): N 114.715 114.715 114.595 0.120 RESID 120 (N): HA 4.955 4.955 4.850 0.105 RESID 120 (N): C 172.326 172.326 172.876 -0.550 RESID 120 (N): CA 53.373 53.373 52.931 0.442 RESID 120 (N): CB 42.887 42.887 42.062 0.825 RESID 120 (N): H 7.989 7.989 7.945 0.044 RESID 121 (A): N 125.011 125.011 122.945 2.066 RESID 121 (A): HA 5.457 5.457 5.199 0.258 RESID 121 (A): C 175.068 175.068 175.265 -0.197 RESID 121 (A): CA 51.359 51.359 51.256 0.103 RESID 121 (A): CB 22.409 22.409 20.792 1.617 RESID 121 (A): H 8.182 8.182 8.370 -0.188 RESID 122 (E): N 121.148 121.148 120.474 0.674 RESID 122 (E): HA 4.695 4.695 4.689 0.006 RESID 122 (E): C 173.666 173.666 174.024 -0.358 RESID 122 (E): CA 55.093 55.093 54.540 0.553 RESID 122 (E): CB 34.510 34.510 34.429 0.080 RESID 122 (E): H 8.817 8.817 8.468 0.349 RESID 123 (A): N 124.441 124.441 122.409 2.032 RESID 123 (A): HA 5.527 5.527 5.360 0.167 RESID 123 (A): C 176.479 176.479 176.496 -0.017 RESID 123 (A): CA 51.131 51.131 50.823 0.308 RESID 123 (A): CB 22.851 22.851 21.889 0.962 RESID 123 (A): H 8.860 8.860 8.356 0.504 RESID 124 (R): N 120.892 120.892 120.226 0.666 RESID 124 (R): HA 4.823 4.823 4.708 0.115 RESID 124 (R): C 172.820 172.820 174.526 -1.706 RESID 124 (R): CA 54.772 54.772 55.169 -0.397 RESID 124 (R): CB 33.270 33.270 33.824 -0.554 RESID 124 (R): H 9.209 9.209 8.939 0.270 RESID 125 (D): N 122.706 122.706 124.309 -1.603 RESID 125 (D): HA 5.239 5.239 5.625 -0.386 RESID 125 (D): C 176.097 176.097 175.699 0.398 RESID 125 (D): CA 52.944 52.944 53.065 -0.121 RESID 125 (D): CB 43.138 43.138 41.892 1.246 RESID 125 (D): H 8.633 8.633 8.719 -0.086 RESID 126 (E): N 126.120 126.120 125.789 0.331 RESID 126 (E): HA 4.705 4.705 4.684 0.021 RESID 126 (E): C 175.768 175.768 176.096 -0.328 RESID 126 (E): CA 55.017 55.017 55.467 -0.450 RESID 126 (E): CB 30.424 30.424 33.828 -3.405 RESID 126 (E): H 9.152 9.152 9.260 -0.108 RESID 127 (D): N 126.277 126.277 122.819 3.458 RESID 127 (D): HA 4.354 4.354 4.386 -0.032 RESID 127 (D): C 175.414 175.414 176.587 -1.173 RESID 127 (D): CA 55.390 55.390 55.200 0.190 RESID 127 (D): CB 40.242 40.242 39.100 1.142 RESID 127 (D): H 9.067 9.067 9.230 -0.163 RESID 128 (G): N 106.859 106.859 102.682 4.177 RESID 128 (G): C 173.761 173.761 174.371 -0.610 RESID 128 (G): CA 45.242 45.242 45.353 -0.111 RESID 128 (G): H 9.008 9.008 8.730 0.278 RESID 129 (Q): N 123.033 123.033 119.813 3.220 RESID 129 (Q): HA 4.383 4.383 4.594 -0.211 RESID 129 (Q): C 173.901 173.901 174.352 -0.451 RESID 129 (Q): CA 53.936 53.936 54.272 -0.335 RESID 129 (Q): CB 29.183 29.183 30.943 -1.760 RESID 129 (Q): H 7.825 7.825 8.268 -0.443 RESID 130 (V): N 128.263 128.263 121.635 6.628 RESID 130 (V): HA 4.872 4.872 4.849 0.023 RESID 130 (V): C 175.591 175.591 174.940 0.651 RESID 130 (V): CA 62.103 62.103 61.082 1.021 RESID 130 (V): CB 32.373 32.373 33.014 -0.641 RESID 130 (V): H 8.330 8.330 8.291 0.039 RESID 131 (Y): N 126.702 126.702 125.077 1.625 RESID 131 (Y): HA 5.050 5.050 4.862 0.188 RESID 131 (Y): C 175.477 175.477 174.884 0.593 RESID 131 (Y): CA 56.423 56.423 56.262 0.161 RESID 131 (Y): CB 41.489 41.489 40.502 0.987 RESID 131 (Y): H 9.136 9.136 9.341 -0.205 RESID 132 (Y): N 121.626 121.626 124.365 -2.739 RESID 132 (Y): HA 5.830 5.830 5.116 0.714 RESID 132 (Y): C 175.368 175.368 175.557 -0.189 RESID 132 (Y): CA 54.068 54.068 55.959 -1.891 RESID 132 (Y): CB 39.317 39.317 40.229 -0.912 RESID 132 (Y): H 9.577 9.577 9.556 0.021 RESID 133 (T): N 120.018 120.018 121.510 -1.492 RESID 133 (T): HA 5.486 5.486 4.596 0.890 RESID 133 (T): C 174.327 174.327 173.029 1.298 RESID 133 (T): CA 61.648 61.648 62.360 -0.712 RESID 133 (T): CB 69.622 69.622 69.687 -0.065 RESID 133 (T): H 9.351 9.351 9.309 0.042 RESID 134 (L): N 127.249 127.249 128.572 -1.323 RESID 134 (L): HA 5.295 5.295 4.781 0.514 RESID 134 (L): C 174.347 174.347 174.475 -0.128 RESID 134 (L): CA 52.628 52.628 54.325 -1.698 RESID 134 (L): CB 44.535 44.535 45.035 -0.500 RESID 134 (L): H 10.010 10.010 9.506 0.504 RESID 135 (E): N 124.969 124.969 125.712 -0.743 RESID 135 (E): HA 5.578 5.578 4.777 0.801 RESID 135 (E): C 175.635 175.635 174.817 0.818 RESID 135 (E): CA 54.139 54.139 54.819 -0.680 RESID 135 (E): CB 32.163 32.163 32.515 -0.352 RESID 135 (E): H 9.109 9.109 8.960 0.149 RESID 136 (Y): N 125.868 125.868 123.051 2.817 RESID 136 (Y): HA 5.275 5.275 5.520 -0.245 RESID 136 (Y): C 170.317 170.317 172.543 -2.226 RESID 136 (Y): CA 56.011 56.011 55.909 0.102 RESID 136 (Y): CB 42.516 42.516 42.200 0.316 RESID 136 (Y): H 8.973 8.973 8.533 0.440 RESID 137 (R): N 115.256 115.256 117.749 -2.493 RESID 137 (R): HA 5.077 5.077 4.375 0.702 RESID 137 (R): C 173.643 173.643 174.342 -0.699 RESID 137 (R): CA 53.123 53.123 54.131 -1.008 RESID 137 (R): CB 33.185 33.185 34.005 -0.820 RESID 137 (R): H 8.920 8.920 9.045 -0.125 RESID 138 (V): N 119.767 119.767 118.213 1.554 RESID 138 (V): HA 4.786 4.786 5.079 -0.293 RESID 138 (V): C 174.355 174.355 174.342 0.013 RESID 138 (V): CA 61.783 61.783 59.911 1.872 RESID 138 (V): CB 34.162 34.162 33.217 0.945 RESID 138 (V): H 8.430 8.430 8.303 0.127 RESID 139 (L): N 129.915 129.915 123.096 6.819 RESID 139 (L): HA 5.085 5.085 5.072 0.013 RESID 139 (L): C 176.376 176.376 174.662 1.714 RESID 139 (L): CA 54.659 54.659 54.133 0.527 RESID 139 (L): CB 44.122 44.122 44.954 -0.832 RESID 139 (L): H 9.333 9.333 8.470 0.863 RESID 140 (V): N 120.956 120.956 121.913 -0.957 RESID 140 (V): HA 4.375 4.375 4.514 -0.139 RESID 140 (V): C 177.264 177.264 177.272 -0.008 RESID 140 (V): CA 61.468 61.468 60.437 1.031 RESID 140 (V): CB 32.874 32.874 33.017 -0.143 RESID 140 (V): H 8.655 8.655 7.900 0.755 RESID 141 (G): N 119.059 119.059 118.420 0.639 RESID 141 (G): C 174.482 174.482 174.317 0.165 RESID 141 (G): CA 47.168 47.168 46.575 0.593 RESID 141 (G): H 8.940 8.940 8.655 0.285 RESID 142 (D): N 124.652 124.652 125.017 -0.365 RESID 142 (D): HA 4.634 4.634 4.798 -0.164 RESID 142 (D): C 175.588 175.588 175.045 0.543 RESID 142 (D): CA 54.390 54.390 53.511 0.879 RESID 142 (D): CB 41.264 41.264 41.017 0.247 RESID 142 (D): H 8.722 8.722 8.478 0.244 RESID 143 (N): N 118.203 118.203 118.448 -0.245 RESID 143 (N): HA 4.927 4.927 4.984 -0.057 RESID 143 (N): C 174.095 174.095 173.392 0.703 RESID 143 (N): CA 52.406 52.406 52.263 0.143 RESID 143 (N): CB 41.063 41.063 41.543 -0.480 RESID 143 (N): H 8.023 8.023 7.936 0.087 RESID 144 (V): N 123.424 123.424 120.045 3.379 RESID 144 (V): HA 4.080 4.080 4.015 0.065 RESID 144 (V): C 175.767 175.767 175.233 0.534 RESID 144 (V): CA 63.309 63.309 62.443 0.866 RESID 144 (V): H 8.857 8.857 8.459 0.398 RESID 145 (E): N 130.709 130.709 129.130 1.579 RESID 145 (E): HA 4.405 4.405 4.296 0.109 RESID 145 (E): C 176.522 176.522 176.176 0.346 RESID 145 (E): CA 57.964 57.964 58.309 -0.345 RESID 145 (E): CB 32.355 32.355 31.085 1.270 RESID 145 (E): H 9.487 9.487 8.924 0.563 RESID 146 (R): N 113.222 113.222 111.907 1.315 RESID 146 (R): HA 5.061 5.061 4.633 0.428 RESID 146 (R): C 172.055 172.055 173.886 -1.831 RESID 146 (R): CA 54.381 54.381 55.375 -0.994 RESID 146 (R): CB 32.991 32.991 31.531 1.460 RESID 146 (R): H 7.657 7.657 7.590 0.067 RESID 147 (H): N 125.158 125.158 117.511 7.647 RESID 147 (H): HA 4.632 4.632 4.444 0.188 RESID 147 (H): C 172.407 172.407 172.890 -0.483 RESID 147 (H): CA 54.196 54.196 55.102 -0.906 RESID 147 (H): CB 31.936 31.936 32.108 -0.172 RESID 147 (H): H 9.295 9.295 8.316 0.979 RESID 148 (D): N 122.383 122.383 121.497 0.886 RESID 148 (D): HA 6.127 6.127 5.106 1.021 RESID 148 (D): C 174.350 174.350 173.646 0.704 RESID 148 (D): CA 51.947 51.947 52.502 -0.555 RESID 148 (D): CB 42.968 42.968 44.285 -1.317 RESID 148 (D): H 8.879 8.879 8.168 0.711 RESID 149 (L): N 121.444 121.444 123.467 -2.023 RESID 149 (L): HA 5.289 5.289 4.973 0.316 RESID 149 (L): C 174.289 174.289 174.251 0.038 RESID 149 (L): CA 53.858 53.858 53.251 0.607 RESID 149 (L): CB 47.868 47.868 46.063 1.805 RESID 149 (L): H 8.916 8.916 8.317 0.599 RESID 150 (A): N 128.498 128.498 128.772 -0.274 RESID 150 (A): HA 6.030 6.030 5.508 0.522 RESID 150 (A): C 176.044 176.044 175.497 0.547 RESID 150 (A): CA 49.401 49.401 49.921 -0.520 RESID 150 (A): CB 21.823 21.823 22.520 -0.697 RESID 150 (A): H 9.920 9.920 9.322 0.598 RESID 151 (S): N 116.937 116.937 118.247 -1.310 RESID 151 (S): HA 5.812 5.812 5.547 0.265 RESID 151 (S): C 173.367 173.367 173.287 0.080 RESID 151 (S): CA 56.394 56.394 56.469 -0.075 RESID 151 (S): CB 65.448 65.448 65.355 0.093 RESID 151 (S): H 9.360 9.360 8.206 1.154 RESID 152 (V): N 126.011 126.011 128.379 -2.368 RESID 152 (V): HA 5.409 5.409 4.983 0.426 RESID 152 (V): C 175.735 175.735 175.012 0.723 RESID 152 (V): CA 60.163 60.163 60.830 -0.667 RESID 152 (V): CB 35.920 35.920 33.720 2.200 RESID 152 (V): H 9.558 9.558 9.214 0.344 RESID 153 (T): N 118.998 118.998 123.409 -4.411 RESID 153 (T): HA 4.723 4.723 4.897 -0.174 RESID 153 (T): C 171.746 171.746 173.626 -1.880 RESID 153 (T): CA 61.221 61.221 61.599 -0.378 RESID 153 (T): CB 69.300 69.300 72.542 -3.242 RESID 153 (T): H 8.960 8.960 9.152 -0.192 RESID 154 (T): N 109.883 109.883 117.060 -7.177 RESID 154 (T): HA 5.636 5.636 5.251 0.385 RESID 154 (T): C 173.904 173.904 174.068 -0.164 RESID 154 (T): CA 58.391 58.391 59.745 -1.354 RESID 154 (T): CB 71.387 71.387 70.216 1.171 RESID 154 (T): H 7.940 7.940 8.332 -0.392 RESID 155 (N): N 115.138 115.138 121.699 -6.561 RESID 155 (N): HA 4.906 4.906 4.789 0.117 RESID 155 (N): C 174.994 174.994 175.082 -0.088 RESID 155 (N): CA 54.345 54.345 53.013 1.332 RESID 155 (N): CB 41.807 41.807 40.127 1.680 RESID 155 (N): H 8.938 8.938 8.428 0.510 RESID 156 (R): N 125.040 125.040 123.577 1.463 RESID 156 (R): HA 3.957 3.957 3.965 -0.008 RESID 156 (R): C 175.870 175.870 176.283 -0.413 RESID 156 (R): CA 57.124 57.124 56.513 0.611 RESID 156 (R): CB 27.659 27.659 27.818 -0.159 RESID 156 (R): H 9.364 9.364 8.998 0.366 RESID 157 (G): N 104.408 104.408 101.639 2.769 RESID 157 (G): C 173.563 173.563 173.417 0.146 RESID 157 (G): CA 45.821 45.821 45.153 0.668 RESID 157 (G): H 8.862 8.862 8.499 0.363 RESID 158 (K): N 117.999 117.999 121.430 -3.431 RESID 158 (K): HA 4.960 4.960 4.480 0.480 RESID 158 (K): C 174.527 174.527 175.168 -0.641 RESID 158 (K): CA 53.722 53.722 55.377 -1.655 RESID 158 (K): CB 34.864 34.864 33.578 1.286 RESID 158 (K): H 7.718 7.718 7.810 -0.092 RESID 159 (L): N 124.332 124.332 127.437 -3.105 RESID 159 (L): HA 4.630 4.630 4.438 0.192 RESID 159 (L): C 175.337 175.337 174.940 0.397 RESID 159 (L): CA 54.238 54.238 54.266 -0.028 RESID 159 (L): CB 43.872 43.872 43.334 0.538 RESID 159 (L): H 9.006 9.006 9.133 -0.127 RESID 160 (I): N 128.619 128.619 127.925 0.694 RESID 160 (I): HA 4.729 4.729 4.512 0.217 RESID 160 (I): C 173.414 173.414 174.675 -1.261 RESID 160 (I): CA 61.233 61.233 60.536 0.697 RESID 160 (I): CB 40.184 40.184 40.902 -0.718 RESID 160 (I): H 9.129 9.129 8.906 0.223 RESID 161 (T): N 122.266 122.266 122.996 -0.730 RESID 161 (T): HA 4.797 4.797 5.362 -0.565 RESID 161 (T): C 171.903 171.903 173.172 -1.269 RESID 161 (T): CA 61.666 61.666 60.809 0.857 RESID 161 (T): CB 70.025 70.025 71.604 -1.579 RESID 161 (T): H 8.818 8.818 8.529 0.289 RESID 162 (F): N 130.742 130.742 126.366 4.376 RESID 162 (F): HA 4.790 4.790 4.761 0.029 RESID 162 (F): C 173.404 173.404 173.494 -0.090 RESID 162 (F): CA 55.220 55.220 55.386 -0.167 RESID 162 (F): CB 39.740 39.740 40.939 -1.199 RESID 162 (F): H 9.219 9.219 8.767 0.452 RESID 163 (D): N 127.154 127.154 128.298 -1.144 RESID 163 (D): HA 4.956 4.956 5.276 -0.320 RESID 163 (D): C 174.933 174.933 174.821 0.112 RESID 163 (D): CA 53.410 53.410 53.697 -0.287 RESID 163 (D): CB 43.324 43.324 42.861 0.463 RESID 163 (D): H 8.862 8.862 8.698 0.164 RESID 164 (L): N 131.658 131.658 127.974 3.684 RESID 164 (L): HA 4.595 4.595 4.762 -0.167 RESID 164 (L): C 174.511 174.511 175.305 -0.794 RESID 164 (L): CA 53.971 53.971 54.215 -0.244 RESID 164 (L): CB 43.097 43.097 45.008 -1.911 RESID 164 (L): H 8.938 8.938 8.824 0.114 RESID 165 (S): N 114.966 114.966 116.979 -2.013 RESID 165 (S): HA 5.186 5.186 5.342 -0.156 RESID 165 (S): C 173.417 173.417 173.682 -0.265 RESID 165 (S): CA 56.600 56.600 56.774 -0.174 RESID 165 (S): CB 67.205 67.205 66.032 1.173 RESID 165 (S): H 8.995 8.995 9.120 -0.125 RESID 166 (T): N 118.620 118.620 119.516 -0.896 RESID 166 (T): HA 5.144 5.144 4.753 0.391 RESID 166 (T): C 173.151 173.151 173.230 -0.079 RESID 166 (T): CA 60.362 60.362 61.968 -1.605 RESID 166 (T): CB 69.214 69.214 73.192 -3.978 RESID 166 (T): H 8.614 8.614 8.026 0.588 RESID 167 (A): N 124.595 124.595 124.218 0.377 RESID 167 (A): HA 4.605 4.605 4.258 0.347 RESID 167 (A): C 179.460 179.460 177.657 1.803 RESID 167 (A): CA 51.556 51.556 52.784 -1.228 RESID 167 (A): CB 20.258 20.258 19.493 0.765 RESID 167 (A): H 8.107 8.107 8.649 -0.542 RESID 168 (E): N 123.906 123.906 123.595 0.311 RESID 168 (E): HA 4.498 4.498 3.861 0.637 RESID 168 (E): C 178.587 178.587 177.443 1.144 RESID 168 (E): CA 58.946 58.946 59.926 -0.980 RESID 168 (E): CB 28.707 28.707 29.666 -0.959 RESID 168 (E): H 8.471 8.471 9.053 -0.582 RESID 169 (D): N 114.005 114.005 118.534 -4.529 RESID 169 (D): HA 4.483 4.483 4.426 0.057 RESID 169 (D): C 177.260 177.260 177.762 -0.502 RESID 169 (D): CA 55.918 55.918 56.859 -0.941 RESID 169 (D): CB 40.085 40.085 39.644 0.441 RESID 169 (D): H 8.575 8.575 8.792 -0.217 RESID 170 (R): N 118.283 118.283 119.029 -0.746 RESID 170 (R): HA 4.331 4.331 4.333 -0.002 RESID 170 (R): C 177.094 177.094 177.528 -0.434 RESID 170 (R): CA 55.836 55.836 56.806 -0.970 RESID 170 (R): CB 31.984 31.984 30.724 1.260 RESID 170 (R): H 7.663 7.663 7.837 -0.174 RESID 171 (W): N 122.336 122.336 122.167 0.169 RESID 171 (W): HA 3.910 3.910 4.500 -0.590 RESID 171 (W): C 175.820 175.820 176.796 -0.976 RESID 171 (W): CA 60.876 60.876 61.388 -0.512 RESID 171 (W): CB 29.408 29.408 29.280 0.128 RESID 171 (W): H 7.689 7.689 8.254 -0.565 RESID 172 (D): N 114.179 114.179 116.683 -2.504 RESID 172 (D): HA 4.017 4.017 4.513 -0.496 RESID 172 (D): C 178.442 178.442 179.289 -0.847 RESID 172 (D): CA 57.503 57.503 57.130 0.373 RESID 172 (D): CB 40.164 40.164 41.107 -0.943 RESID 172 (D): H 8.690 8.690 8.093 0.597 RESID 173 (T): N 114.661 114.661 116.033 -1.372 RESID 173 (T): HA 3.990 3.990 4.138 -0.148 RESID 173 (T): C 175.985 175.985 175.758 0.227 RESID 173 (T): CA 65.585 65.585 65.315 0.270 RESID 173 (T): CB 69.076 69.076 69.234 -0.158 RESID 173 (T): H 7.635 7.635 7.787 -0.152 RESID 174 (V): N 113.687 113.687 114.732 -1.045 RESID 174 (V): HA 4.277 4.277 4.311 -0.034 RESID 174 (V): C 176.185 176.185 175.036 1.149 RESID 174 (V): CA 61.444 61.444 59.928 1.516 RESID 174 (V): CB 33.153 33.153 30.387 2.766 RESID 174 (V): H 7.447 7.447 7.890 -0.443 RESID 175 (K): N 123.084 123.084 120.894 2.190 RESID 175 (K): HA 2.844 2.844 3.559 -0.715 RESID 175 (K): C 177.321 177.321 177.993 -0.672 RESID 175 (K): CA 60.219 60.219 59.952 0.267 RESID 175 (K): CB 30.195 30.195 31.516 -1.321 RESID 175 (K): H 7.548 7.548 7.019 0.529 RESID 176 (S): N 114.046 114.046 115.429 -1.383 RESID 176 (S): HA 3.820 3.820 4.144 -0.324 RESID 176 (S): C 176.927 176.927 176.129 0.798 RESID 176 (S): CA 61.600 61.600 61.221 0.379 RESID 176 (S): CB 62.048 62.048 62.483 -0.435 RESID 176 (S): H 8.161 8.161 8.161 0.000 RESID 177 (L): N 126.125 126.125 123.348 2.777 RESID 177 (L): HA 4.173 4.173 3.764 0.409 RESID 177 (L): C 178.403 178.403 177.560 0.843 RESID 177 (L): CA 57.702 57.702 57.970 -0.268 RESID 177 (L): CB 41.076 41.076 41.187 -0.111 RESID 177 (L): H 7.587 7.587 6.907 0.680 RESID 178 (F): N 119.582 119.582 117.403 2.179 RESID 178 (F): HA 4.282 4.282 3.881 0.401 RESID 178 (F): C 177.277 177.277 177.700 -0.423 RESID 178 (F): CA 58.710 58.710 61.618 -2.908 RESID 178 (F): CB 35.540 35.540 37.437 -1.897 RESID 178 (F): H 9.067 9.067 6.722 2.345 RESID 179 (D): N 120.599 120.599 119.353 1.246 RESID 179 (D): HA 4.340 4.340 4.433 -0.093 RESID 179 (D): C 179.216 179.216 179.151 0.065 RESID 179 (D): CA 57.902 57.902 57.558 0.344 RESID 179 (D): CB 40.957 40.957 40.179 0.778 RESID 179 (D): H 8.578 8.578 7.638 0.940 RESID 180 (T): N 118.300 118.300 117.409 0.891 RESID 180 (T): HA 3.849 3.849 4.023 -0.174 RESID 180 (T): C 176.875 176.875 176.859 0.016 RESID 180 (T): CA 66.977 66.977 66.697 0.280 RESID 180 (T): CB 68.886 68.886 68.810 0.076 RESID 180 (T): H 7.771 7.771 8.489 -0.718 RESID 181 (V): N 123.234 123.234 122.185 1.049 RESID 181 (V): HA 3.594 3.594 3.632 -0.038 RESID 181 (V): C 180.016 180.016 177.673 2.343 RESID 181 (V): CA 66.756 66.756 66.528 0.228 RESID 181 (V): CB 31.712 31.712 30.912 0.800 RESID 181 (V): H 8.831 8.831 8.376 0.455 RESID 182 (A): N 124.654 124.654 120.854 3.800 RESID 182 (A): HA 4.262 4.262 3.559 0.703 RESID 182 (A): C 180.510 180.510 178.767 1.743 RESID 182 (A): CA 56.459 56.459 54.580 1.879 RESID 182 (A): CB 17.563 17.563 18.463 -0.900 RESID 182 (A): H 9.662 9.662 7.949 1.713 RESID 183 (S): N 112.325 112.325 112.587 -0.262 RESID 183 (S): HA 4.173 4.173 4.458 -0.285 RESID 183 (S): C 173.817 173.817 176.247 -2.430 RESID 183 (S): CA 61.155 61.155 60.036 1.119 RESID 183 (S): CB 63.140 63.140 63.853 -0.713 RESID 183 (S): H 7.988 7.988 7.926 0.062 RESID 184 (S): N 117.332 117.332 116.723 0.609 RESID 184 (S): HA 4.356 4.356 4.428 -0.072 RESID 184 (S): C 174.163 174.163 175.864 -1.701 RESID 184 (S): CA 59.502 59.502 60.193 -0.691 RESID 184 (S): CB 63.416 63.416 63.566 -0.150 RESID 184 (S): H 7.766 7.766 8.264 -0.498 RESID 185 (F): N 124.827 124.827 121.478 3.349 RESID 185 (F): HA 5.163 5.163 4.862 0.301 RESID 185 (F): C 174.545 174.545 175.029 -0.484 RESID 185 (F): CA 57.502 57.502 58.151 -0.649 RESID 185 (F): CB 38.390 38.390 39.728 -1.338 RESID 185 (F): H 7.101 7.101 7.873 -0.772 RESID 186 (H): N 127.050 127.050 120.158 6.892 RESID 186 (H): HA 5.153 5.153 4.624 0.529 RESID 186 (H): C 172.836 172.836 173.263 -0.427 RESID 186 (H): CA 54.156 54.156 54.869 -0.713 RESID 186 (H): CB 32.003 32.003 34.155 -2.152 RESID 186 (H): H 8.645 8.645 8.981 -0.336 RESID 187 (V): N 114.268 114.268 117.770 -3.502 RESID 187 (V): HA 5.160 5.160 5.196 -0.036 RESID 187 (V): C 174.449 174.449 174.123 0.326 RESID 187 (V): CA 58.353 58.353 59.183 -0.830 RESID 187 (V): CB 33.409 33.409 35.153 -1.744 RESID 187 (V): H 7.466 7.466 7.282 0.184 N HA C CA CB H RESID 21 (L): 0.905 0.002 -0.300 0.124 0.100 0.439 RESID 22 (G): -0.511 ----- -1.178 0.046 ----- -0.324 RESID 23 (S): 1.217 0.234 -0.400 -1.803 0.589 -0.538 RESID 24 (C): 3.788 -0.171 0.148 1.071 -1.003 0.708 RESID 25 (G): 0.299 ----- 0.405 -0.210 ----- 0.616 RESID 26 (G): 0.489 ----- 0.723 0.217 ----- -0.011 RESID 27 (V): -3.480 -0.384 0.216 0.654 -1.645 -0.087 RESID 28 (G): -0.538 ----- 0.240 1.167 ----- 0.213 RESID 29 (I): 1.641 -0.268 -0.159 0.537 -0.149 -0.050 RESID 30 (A): -4.636 0.098 0.113 -0.436 -0.053 -0.252 RESID 31 (S): 0.002 -0.167 0.216 0.767 -2.420 -0.158 RESID 32 (L): -1.268 0.564 -0.724 -1.605 2.095 -0.531 RESID 33 (Q): -1.251 -0.309 -0.615 -0.275 -0.866 0.618 RESID 34 (R): 2.287 0.178 1.199 0.966 -0.326 -0.084 RESID 35 (Y): 4.459 -0.139 -0.018 -0.014 0.152 0.897 RESID 36 (S): -1.474 -0.179 -0.442 -0.134 -1.214 -0.405 RESID 37 (D): 1.910 -0.323 -0.850 -1.138 -1.718 0.252 RESID 38 (T): 3.028 0.406 0.335 -1.771 -0.002 -0.106 RESID 39 (K): 4.019 0.058 0.776 0.107 -0.090 0.080 RESID 40 (D): 2.513 0.230 -0.065 0.752 0.937 0.283 RESID 41 (G): 1.196 ----- -0.925 1.365 ----- -0.896 RESID 42 (Y): -4.231 -0.469 0.120 1.159 0.223 -0.219 RESID 43 (E): -2.822 0.398 -1.032 -0.947 -0.451 0.023 RESID 44 (F): -4.307 -0.389 -0.491 -0.505 -0.956 0.078 RESID 45 (L): -1.651 0.644 -1.434 -1.437 1.212 0.523 RESID 46 (Y): -4.390 0.171 -0.537 0.119 -0.034 1.074 RESID 47 (P): ----- 0.169 0.652 0.818 -0.609 ----- RESID 48 (N): 1.268 -0.169 -0.122 1.847 -0.614 0.106 RESID 49 (G): 1.659 ----- 0.151 0.174 ----- -0.053 RESID 50 (W): 1.690 0.156 -1.106 0.689 -0.037 0.313 RESID 51 (I): -1.985 0.114 0.772 -0.640 1.012 0.616 RESID 52 (G): 0.706 ----- 0.107 1.510 ----- 0.438 RESID 53 (V): -2.831 -0.066 -0.252 0.334 0.257 -0.463 RESID 54 (D): -1.108 -0.046 0.927 0.031 -0.062 -0.127 RESID 55 (V): 1.083 -0.249 1.330 0.740 -0.484 0.009 RESID 56 (K): 1.842 -0.070 -0.123 0.335 -0.763 0.221 RESID 57 (G): -0.939 ----- 0.115 0.519 ----- -0.318 RESID 58 (A): 0.564 -0.038 -0.118 1.055 -0.062 0.300 RESID 59 (S): -0.347 0.268 -1.640 -0.747 0.168 -0.084 RESID 60 (P): ----- -0.054 0.478 0.317 -0.144 ----- RESID 61 (G): 0.379 ----- -0.068 0.531 ----- 0.238 RESID 62 (V): -1.006 0.470 0.320 -1.630 0.008 0.186 RESID 63 (D): 0.950 -0.030 0.855 1.137 0.195 0.837 RESID 64 (V): -1.333 0.006 -0.900 0.504 -0.253 -0.016 RESID 65 (V): 8.205 0.397 1.442 1.057 2.101 0.173 RESID 66 (F): -0.676 0.120 -0.589 0.114 1.714 0.043 RESID 67 (R): -4.597 -0.043 -0.808 -0.705 0.830 0.521 RESID 68 (D): -1.817 -0.302 0.882 1.222 1.583 -0.756 RESID 69 (L): -2.567 -0.076 -0.419 -0.465 0.779 0.274 RESID 70 (I): 1.478 0.131 0.325 -1.275 1.229 -0.004 RESID 71 (E): 4.471 -0.131 -0.229 -0.464 -1.503 0.756 RESID 72 (R): -2.122 -0.041 -0.756 -0.674 -0.435 -0.542 RESID 73 (D): -0.539 -0.052 -2.181 -0.907 -0.369 0.103 RESID 74 (E): 4.645 1.153 -0.992 0.091 2.064 0.308 RESID 75 (N): -2.374 -0.245 -1.129 0.186 0.311 0.199 RESID 76 (L): 3.119 0.232 0.391 -2.188 0.204 0.591 RESID 77 (S): 0.383 0.504 -0.394 -0.390 1.211 -0.762 RESID 78 (V): -4.678 0.682 0.343 -0.035 0.051 -0.075 RESID 79 (I): 0.455 0.054 1.161 -0.146 1.020 1.336 RESID 80 (I): 2.304 0.048 0.699 0.347 -0.799 0.017 RESID 81 (S): 1.143 0.123 0.785 -0.593 -0.894 0.155 RESID 82 (E): 0.400 -0.241 0.378 2.326 -0.224 0.233 RESID 83 (I): 0.828 0.051 -1.313 0.473 2.025 0.364 RESID 84 (P): ----- -0.059 -0.094 0.538 -0.386 ----- RESID 85 (S): -2.579 -0.029 -0.504 -0.269 0.152 -0.218 RESID 86 (D): -0.706 -0.001 -0.169 -1.480 -0.687 0.113 RESID 87 (K): 1.398 0.080 0.828 -0.446 -2.312 0.137 RESID 88 (T): 2.463 0.028 -0.354 1.215 -0.954 0.481 RESID 89 (L): 1.023 0.005 -0.008 -0.519 0.941 -0.893 RESID 90 (T): -1.684 0.298 1.014 -1.040 0.482 0.123 RESID 91 (D): -0.336 0.132 -1.664 -0.346 0.515 -0.004 RESID 92 (L): 0.677 0.118 -0.065 -1.107 -1.077 -0.038 RESID 93 (G): 4.337 ----- 1.976 -0.617 ----- 0.344 RESID 94 (T): 1.733 -0.347 -1.635 1.401 -0.555 0.614 RESID 95 (A): -0.901 -0.490 -0.084 0.095 -0.998 -0.004 RESID 96 (T): -4.268 -0.474 -1.220 0.072 -0.148 -0.001 RESID 97 (D): 0.745 -0.199 1.103 0.617 -0.243 -0.608 RESID 98 (V): 1.637 -0.327 0.284 0.073 -0.043 -0.344 RESID 99 (G): 0.750 ----- -1.012 1.609 ----- 0.740 RESID 100 (Y): -0.586 0.004 0.858 0.222 -1.137 0.983 RESID 101 (R): 2.564 0.064 0.180 0.818 0.009 -0.072 RESID 102 (F): -0.937 0.188 0.465 -1.412 -0.684 -0.064 RESID 103 (M): -0.224 0.047 -0.266 -0.363 2.527 0.610 RESID 104 (K): -1.320 0.068 -1.091 -0.405 -0.670 -0.143 RESID 105 (T): -1.977 0.031 0.017 -0.626 0.353 -0.201 RESID 106 (V): 1.035 0.125 0.695 -0.171 0.139 -0.538 RESID 107 (N): 2.111 0.129 1.599 0.305 0.194 0.222 RESID 108 (D): 1.283 0.195 0.600 -0.672 -0.611 0.497 RESID 109 (A): 0.968 0.116 -0.540 -1.341 -0.243 0.062 RESID 110 (S): 0.698 -0.083 -0.831 0.662 0.591 -0.085 RESID 111 (Q): -2.904 0.281 -1.123 -3.027 0.259 0.037 RESID 112 (G): 0.786 ----- -0.859 -0.859 ----- -0.092 RESID 113 (D): 0.183 -0.197 -0.134 0.167 -2.342 0.553 RESID 114 (R): -3.010 0.722 1.492 -1.075 1.216 -0.276 RESID 115 (Q): -2.990 0.005 -0.121 0.294 -1.530 0.711 RESID 116 (A): 3.569 0.292 -0.300 0.306 0.608 1.316 RESID 117 (E): 0.450 -0.057 -0.654 -0.019 0.901 0.312 RESID 118 (L): 0.302 -0.103 -0.303 0.748 0.595 -0.099 RESID 119 (I): 1.121 0.256 -0.791 -0.863 0.433 0.649 RESID 120 (N): 0.120 0.105 -0.550 0.442 0.825 0.044 RESID 121 (A): 2.066 0.258 -0.197 0.103 1.617 -0.188 RESID 122 (E): 0.674 0.006 -0.358 0.553 0.080 0.349 RESID 123 (A): 2.032 0.167 -0.017 0.308 0.962 0.504 RESID 124 (R): 0.666 0.115 -1.706 -0.397 -0.554 0.270 RESID 125 (D): -1.603 -0.386 0.398 -0.121 1.246 -0.086 RESID 126 (E): 0.331 0.021 -0.328 -0.450 -3.405 -0.108 RESID 127 (D): 3.458 -0.032 -1.173 0.190 1.142 -0.163 RESID 128 (G): 4.177 ----- -0.610 -0.111 ----- 0.278 RESID 129 (Q): 3.220 -0.211 -0.451 -0.335 -1.760 -0.443 RESID 130 (V): 6.628 0.023 0.651 1.021 -0.641 0.039 RESID 131 (Y): 1.625 0.188 0.593 0.161 0.987 -0.205 RESID 132 (Y): -2.739 0.714 -0.189 -1.891 -0.912 0.021 RESID 133 (T): -1.492 0.890 1.298 -0.712 -0.065 0.042 RESID 134 (L): -1.323 0.514 -0.128 -1.698 -0.500 0.504 RESID 135 (E): -0.743 0.801 0.818 -0.680 -0.352 0.149 RESID 136 (Y): 2.817 -0.245 -2.226 0.102 0.316 0.440 RESID 137 (R): -2.493 0.702 -0.699 -1.008 -0.820 -0.125 RESID 138 (V): 1.554 -0.293 0.013 1.872 0.945 0.127 RESID 139 (L): 6.819 0.013 1.714 0.527 -0.832 0.863 RESID 140 (V): -0.957 -0.139 -0.008 1.031 -0.143 0.755 RESID 141 (G): 0.639 ----- 0.165 0.593 ----- 0.285 RESID 142 (D): -0.365 -0.164 0.543 0.879 0.247 0.244 RESID 143 (N): -0.245 -0.057 0.703 0.143 -0.480 0.087 RESID 144 (V): 3.379 0.065 0.534 0.866 ----- 0.398 RESID 145 (E): 1.579 0.109 0.346 -0.345 1.270 0.563 RESID 146 (R): 1.315 0.428 -1.831 -0.994 1.460 0.067 RESID 147 (H): 7.647 0.188 -0.483 -0.906 -0.172 0.979 RESID 148 (D): 0.886 1.021 0.704 -0.555 -1.317 0.711 RESID 149 (L): -2.023 0.316 0.038 0.607 1.805 0.599 RESID 150 (A): -0.274 0.522 0.547 -0.520 -0.697 0.598 RESID 151 (S): -1.310 0.265 0.080 -0.075 0.093 1.154 RESID 152 (V): -2.368 0.426 0.723 -0.667 2.200 0.344 RESID 153 (T): -4.411 -0.174 -1.880 -0.378 -3.242 -0.192 RESID 154 (T): -7.177 0.385 -0.164 -1.354 1.171 -0.392 RESID 155 (N): -6.561 0.117 -0.088 1.332 1.680 0.510 RESID 156 (R): 1.463 -0.008 -0.413 0.611 -0.159 0.366 RESID 157 (G): 2.769 ----- 0.146 0.668 ----- 0.363 RESID 158 (K): -3.431 0.480 -0.641 -1.655 1.286 -0.092 RESID 159 (L): -3.105 0.192 0.397 -0.028 0.538 -0.127 RESID 160 (I): 0.694 0.217 -1.261 0.697 -0.718 0.223 RESID 161 (T): -0.730 -0.565 -1.269 0.857 -1.579 0.289 RESID 162 (F): 4.376 0.029 -0.090 -0.167 -1.199 0.452 RESID 163 (D): -1.144 -0.320 0.112 -0.287 0.463 0.164 RESID 164 (L): 3.684 -0.167 -0.794 -0.244 -1.911 0.114 RESID 165 (S): -2.013 -0.156 -0.265 -0.174 1.173 -0.125 RESID 166 (T): -0.896 0.391 -0.079 -1.605 -3.978 0.588 RESID 167 (A): 0.377 0.347 1.803 -1.228 0.765 -0.542 RESID 168 (E): 0.311 0.637 1.144 -0.980 -0.959 -0.582 RESID 169 (D): -4.529 0.057 -0.502 -0.941 0.441 -0.217 RESID 170 (R): -0.746 -0.002 -0.434 -0.970 1.260 -0.174 RESID 171 (W): 0.169 -0.590 -0.976 -0.512 0.128 -0.565 RESID 172 (D): -2.504 -0.496 -0.847 0.373 -0.943 0.597 RESID 173 (T): -1.372 -0.148 0.227 0.270 -0.158 -0.152 RESID 174 (V): -1.045 -0.034 1.149 1.516 2.766 -0.443 RESID 175 (K): 2.190 -0.715 -0.672 0.267 -1.321 0.529 RESID 176 (S): -1.383 -0.324 0.798 0.379 -0.435 0.000 RESID 177 (L): 2.777 0.409 0.843 -0.268 -0.111 0.680 RESID 178 (F): 2.179 0.401 -0.423 -2.908 -1.897 2.345 RESID 179 (D): 1.246 -0.093 0.065 0.344 0.778 0.940 RESID 180 (T): 0.891 -0.174 0.016 0.280 0.076 -0.718 RESID 181 (V): 1.049 -0.038 2.343 0.228 0.800 0.455 RESID 182 (A): 3.800 0.703 1.743 1.879 -0.900 1.713 RESID 183 (S): -0.262 -0.285 -2.430 1.119 -0.713 0.062 RESID 184 (S): 0.609 -0.072 -1.701 -0.691 -0.150 -0.498 RESID 185 (F): 3.349 0.301 -0.484 -0.649 -1.338 -0.772 RESID 186 (H): 6.892 0.529 -0.427 -0.713 -2.152 -0.336 RESID 187 (V): -3.502 -0.036 0.326 -0.830 -1.744 0.184 DATA CS_STAT_INFO N RMS: 2.618 ppm Count: 164 Average Difference: -0.238 +/- 2.615 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 183 Average Difference: -0.082 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.859 ppm Count: 168 Average Difference: 0.083 +/- 0.858 ppm DATA CS_STAT_INFO CA RMS: 0.916 ppm Count: 168 Average Difference: 0.063 +/- 0.916 ppm DATA CS_STAT_INFO CB RMS: 1.143 ppm Count: 152 Average Difference: 0.073 +/- 1.145 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 164 Average Difference: -0.158 +/- 0.483 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 20 (P): HA 4.472 4.472 4.664 -0.192 RESID 20 (P): C 177.006 177.006 177.804 -0.798 RESID 20 (P): CA 63.040 63.040 62.431 0.609 RESID 20 (P): CB 32.064 32.064 32.596 -0.532 RESID 21 (L): N 122.423 122.423 121.823 0.600 RESID 21 (L): HA 4.341 4.341 4.152 0.189 RESID 21 (L): C 177.928 177.928 177.654 0.274 RESID 21 (L): CA 55.318 55.318 55.371 -0.053 RESID 21 (L): CB 42.266 42.266 41.423 0.843 RESID 21 (L): H 8.551 8.551 8.408 0.143 RESID 22 (G): N 109.759 109.759 108.041 1.718 RESID 22 (G): C 174.309 174.309 173.653 0.656 RESID 22 (G): CA 45.230 45.230 44.706 0.524 RESID 22 (G): H 8.423 8.423 7.877 0.546 RESID 23 (S): N 115.538 115.538 119.102 -3.564 RESID 23 (S): HA 4.488 4.488 4.550 -0.062 RESID 23 (S): C 174.841 174.841 173.479 1.362 RESID 23 (S): CA 58.329 58.329 57.542 0.786 RESID 23 (S): CB 63.957 63.957 64.560 -0.603 RESID 23 (S): H 8.233 8.233 8.325 -0.092 RESID 24 (C): N 120.699 120.699 123.352 -2.653 RESID 24 (C): HA 4.542 4.542 4.569 -0.027 RESID 24 (C): C 175.079 175.079 176.428 -1.349 RESID 24 (C): CA 58.717 58.717 59.456 -0.739 RESID 24 (C): CB 27.969 27.969 27.988 -0.018 RESID 24 (C): H 8.493 8.493 8.664 -0.171 RESID 25 (G): N 110.895 110.895 114.422 -3.527 RESID 25 (G): C 174.402 174.402 175.439 -1.037 RESID 25 (G): CA 45.478 45.478 45.467 0.011 RESID 25 (G): H 8.449 8.449 8.875 -0.426 RESID 26 (G): N 108.733 108.733 106.679 2.054 RESID 26 (G): C 174.113 174.113 174.158 -0.045 RESID 26 (G): CA 45.180 45.180 44.861 0.319 RESID 26 (G): H 8.236 8.236 8.024 0.212 RESID 27 (V): N 118.903 118.903 118.207 0.696 RESID 27 (V): HA 4.124 4.124 4.071 0.054 RESID 27 (V): C 176.630 176.630 175.907 0.723 RESID 27 (V): CA 62.385 62.385 62.982 -0.597 RESID 27 (V): CB 32.521 32.521 31.968 0.553 RESID 27 (V): H 8.019 8.019 8.485 -0.466 RESID 28 (G): N 112.317 112.317 110.359 1.958 RESID 28 (G): C 174.378 174.378 175.291 -0.913 RESID 28 (G): CA 45.346 45.346 44.970 0.376 RESID 28 (G): H 8.483 8.483 8.056 0.427 RESID 29 (I): N 119.788 119.788 122.203 -2.415 RESID 29 (I): HA 4.081 4.081 3.884 0.197 RESID 29 (I): C 176.168 176.168 176.717 -0.549 RESID 29 (I): CA 61.412 61.412 62.717 -1.305 RESID 29 (I): CB 38.557 38.557 37.994 0.563 RESID 29 (I): H 7.948 7.948 8.532 -0.584 RESID 30 (A): N 126.009 126.009 120.419 5.590 RESID 30 (A): HA 4.288 4.288 4.419 -0.131 RESID 30 (A): C 177.504 177.504 176.272 1.232 RESID 30 (A): CA 52.865 52.865 52.163 0.702 RESID 30 (A): CB 18.966 18.966 18.803 0.163 RESID 30 (A): H 8.247 8.247 7.752 0.495 RESID 31 (S): N 113.949 113.949 115.921 -1.972 RESID 31 (S): HA 4.392 4.392 4.522 -0.130 RESID 31 (S): C 173.644 173.644 172.508 1.136 RESID 31 (S): CA 58.329 58.329 58.439 -0.110 RESID 31 (S): CB 63.609 63.609 64.122 -0.513 RESID 31 (S): H 8.045 8.045 8.404 -0.359 RESID 32 (L): N 122.240 122.240 121.570 0.670 RESID 32 (L): HA 4.545 4.545 4.413 0.132 RESID 32 (L): C 176.001 176.001 175.346 0.655 RESID 32 (L): CA 53.877 53.877 53.736 0.141 RESID 32 (L): CB 44.245 44.245 43.810 0.435 RESID 32 (L): H 7.749 7.749 7.486 0.263 RESID 33 (Q): N 120.685 120.685 121.175 -0.490 RESID 33 (Q): HA 4.382 4.382 4.565 -0.183 RESID 33 (Q): C 172.944 172.944 173.969 -1.025 RESID 33 (Q): CA 53.461 53.461 54.055 -0.594 RESID 33 (Q): CB 30.743 30.743 31.538 -0.794 RESID 33 (Q): H 8.780 8.780 7.759 1.021 RESID 34 (R): N 120.341 120.341 120.627 -0.286 RESID 34 (R): HA 4.904 4.904 4.717 0.187 RESID 34 (R): C 175.846 175.846 175.473 0.373 RESID 34 (R): CA 55.701 55.701 55.462 0.239 RESID 34 (R): CB 32.742 32.742 32.288 0.454 RESID 34 (R): H 8.274 8.274 8.407 -0.133 RESID 35 (Y): N 128.733 128.733 124.748 3.985 RESID 35 (Y): HA 4.558 4.558 4.676 -0.118 RESID 35 (Y): C 173.307 173.307 173.235 0.072 RESID 35 (Y): CA 57.733 57.733 57.569 0.164 RESID 35 (Y): CB 41.583 41.583 41.872 -0.289 RESID 35 (Y): H 9.104 9.104 8.509 0.595 RESID 36 (S): N 119.150 119.150 119.245 -0.095 RESID 36 (S): HA 4.786 4.786 4.797 -0.011 RESID 36 (S): C 172.002 172.002 172.510 -0.508 RESID 36 (S): CA 56.341 56.341 56.509 -0.168 RESID 36 (S): CB 65.327 65.327 65.403 -0.076 RESID 36 (S): H 7.398 7.398 7.821 -0.423 RESID 37 (D): N 124.935 124.935 124.581 0.354 RESID 37 (D): HA 4.671 4.671 4.970 -0.299 RESID 37 (D): C 176.089 176.089 177.031 -0.942 RESID 37 (D): CA 52.809 52.809 52.935 -0.126 RESID 37 (D): CB 42.465 42.465 43.592 -1.127 RESID 37 (D): H 8.607 8.607 8.484 0.123 RESID 38 (T): N 117.032 117.032 117.231 -0.199 RESID 38 (T): HA 4.316 4.316 4.050 0.266 RESID 38 (T): C 175.794 175.794 175.665 0.129 RESID 38 (T): CA 63.123 63.123 64.706 -1.583 RESID 38 (T): CB 68.905 68.905 68.987 -0.082 RESID 38 (T): H 8.470 8.470 8.571 -0.101 RESID 39 (K): N 124.893 124.893 121.249 3.644 RESID 39 (K): HA 4.189 4.189 4.084 0.105 RESID 39 (K): C 177.678 177.678 177.687 -0.009 RESID 39 (K): CA 58.795 58.795 58.779 0.016 RESID 39 (K): CB 31.668 31.668 32.339 -0.671 RESID 39 (K): H 8.201 8.201 7.871 0.330 RESID 40 (D): N 118.183 118.183 116.410 1.773 RESID 40 (D): HA 4.821 4.821 4.587 0.234 RESID 40 (D): C 176.752 176.752 177.194 -0.442 RESID 40 (D): CA 54.879 54.879 54.380 0.499 RESID 40 (D): CB 41.869 41.869 40.761 1.109 RESID 40 (D): H 8.480 8.480 8.126 0.354 RESID 41 (G): N 108.978 108.978 108.162 0.816 RESID 41 (G): C 172.396 172.396 173.313 -0.917 RESID 41 (G): CA 47.116 47.116 45.456 1.660 RESID 41 (G): H 7.421 7.421 8.193 -0.772 RESID 42 (Y): N 112.046 112.046 115.936 -3.890 RESID 42 (Y): HA 5.394 5.394 5.884 -0.490 RESID 42 (Y): C 173.028 173.028 173.005 0.023 RESID 42 (Y): CA 55.832 55.832 54.262 1.570 RESID 42 (Y): CB 41.854 41.854 41.432 0.422 RESID 42 (Y): H 7.506 7.506 7.912 -0.406 RESID 43 (E): N 117.470 117.470 120.506 -3.036 RESID 43 (E): HA 5.468 5.468 5.100 0.368 RESID 43 (E): C 173.311 173.311 174.331 -1.020 RESID 43 (E): CA 54.231 54.231 55.124 -0.893 RESID 43 (E): CB 33.625 33.625 34.015 -0.390 RESID 43 (E): H 8.934 8.934 8.833 0.101 RESID 44 (F): N 112.795 112.795 117.152 -4.357 RESID 44 (F): HA 4.842 4.842 5.132 -0.290 RESID 44 (F): C 172.776 172.776 173.154 -0.378 RESID 44 (F): CA 56.616 56.616 56.821 -0.205 RESID 44 (F): CB 40.449 40.449 41.502 -1.054 RESID 44 (F): H 8.532 8.532 8.371 0.161 RESID 45 (L): N 119.784 119.784 121.514 -1.730 RESID 45 (L): HA 5.520 5.520 5.129 0.391 RESID 45 (L): C 174.965 174.965 176.904 -1.939 RESID 45 (L): CA 52.774 52.774 53.816 -1.042 RESID 45 (L): CB 44.650 44.650 43.407 1.243 RESID 45 (L): H 9.241 9.241 8.782 0.459 RESID 46 (Y): N 113.008 113.008 119.188 -6.180 RESID 46 (Y): HA 4.913 4.913 4.867 0.046 RESID 46 (Y): C 171.354 171.354 172.315 -0.961 RESID 46 (Y): CA 54.757 54.757 54.541 0.216 RESID 46 (Y): CB 38.147 38.147 38.346 -0.199 RESID 46 (Y): H 8.951 8.951 8.436 0.515 RESID 47 (P): HA 4.007 4.007 4.149 -0.142 RESID 47 (P): C 176.165 176.165 176.543 -0.378 RESID 47 (P): CA 63.318 63.318 62.025 1.293 RESID 47 (P): CB 31.340 31.340 32.574 -1.234 RESID 48 (N): N 119.923 119.923 118.847 1.076 RESID 48 (N): HA 4.263 4.263 4.432 -0.169 RESID 48 (N): C 176.347 176.347 176.607 -0.260 RESID 48 (N): CA 55.201 55.201 53.842 1.359 RESID 48 (N): CB 38.588 38.588 38.023 0.565 RESID 48 (N): H 8.163 8.163 7.830 0.333 RESID 49 (G): N 111.442 111.442 106.904 4.538 RESID 49 (G): C 174.985 174.985 174.323 0.662 RESID 49 (G): CA 45.392 45.392 45.318 0.074 RESID 49 (G): H 8.702 8.702 8.709 -0.007 RESID 50 (W): N 122.100 122.100 120.984 1.116 RESID 50 (W): HA 5.342 5.342 5.340 0.002 RESID 50 (W): C 176.370 176.370 177.466 -1.096 RESID 50 (W): CA 57.293 57.293 56.345 0.948 RESID 50 (W): CB 30.104 30.104 30.207 -0.103 RESID 50 (W): H 8.008 8.008 7.608 0.400 RESID 51 (I): N 117.163 117.163 119.619 -2.456 RESID 51 (I): HA 4.955 4.955 4.814 0.141 RESID 51 (I): C 175.549 175.549 174.939 0.610 RESID 51 (I): CA 59.228 59.228 59.797 -0.569 RESID 51 (I): CB 42.089 42.089 41.026 1.063 RESID 51 (I): H 9.249 9.249 8.789 0.460 RESID 52 (G): N 111.812 111.812 111.399 0.413 RESID 52 (G): C 173.956 173.956 173.808 0.148 RESID 52 (G): CA 45.404 45.404 43.708 1.696 RESID 52 (G): H 8.787 8.787 8.333 0.454 RESID 53 (V): N 122.174 122.174 124.566 -2.392 RESID 53 (V): HA 4.144 4.144 4.132 0.012 RESID 53 (V): C 174.921 174.921 175.382 -0.461 RESID 53 (V): CA 60.657 60.657 61.271 -0.614 RESID 53 (V): CB 34.040 34.040 33.800 0.240 RESID 53 (V): H 7.763 7.763 8.662 -0.899 RESID 54 (D): N 125.424 125.424 126.472 -1.048 RESID 54 (D): HA 4.589 4.589 4.686 -0.097 RESID 54 (D): C 176.890 176.890 176.002 0.888 RESID 54 (D): CA 54.450 54.450 54.554 -0.104 RESID 54 (D): CB 41.173 41.173 41.421 -0.248 RESID 54 (D): H 8.425 8.425 8.561 -0.136 RESID 55 (V): N 120.335 120.335 117.577 2.758 RESID 55 (V): HA 4.168 4.168 4.305 -0.137 RESID 55 (V): C 176.785 176.785 175.630 1.155 RESID 55 (V): CA 61.919 61.919 61.084 0.835 RESID 55 (V): CB 31.790 31.790 32.612 -0.822 RESID 55 (V): H 8.215 8.215 8.388 -0.173 RESID 56 (K): N 124.881 124.881 123.419 1.462 RESID 56 (K): HA 4.202 4.202 4.391 -0.189 RESID 56 (K): C 177.828 177.828 177.929 -0.101 RESID 56 (K): CA 58.003 58.003 56.908 1.095 RESID 56 (K): CB 31.637 31.637 31.879 -0.242 RESID 56 (K): H 8.331 8.331 8.243 0.088 RESID 57 (G): N 111.152 111.152 112.115 -0.963 RESID 57 (G): C 174.253 174.253 174.059 0.194 RESID 57 (G): CA 45.360 45.360 44.780 0.580 RESID 57 (G): H 8.651 8.651 8.940 -0.289 RESID 58 (A): N 123.085 123.085 122.919 0.166 RESID 58 (A): HA 4.383 4.383 4.387 -0.004 RESID 58 (A): C 177.125 177.125 176.830 0.295 RESID 58 (A): CA 52.354 52.354 51.168 1.186 RESID 58 (A): CB 19.617 19.617 19.857 -0.240 RESID 58 (A): H 7.839 7.839 7.522 0.317 RESID 59 (S): N 115.088 115.088 116.685 -1.597 RESID 59 (S): HA 4.688 4.688 4.324 0.364 RESID 59 (S): C 171.885 171.885 173.020 -1.135 RESID 59 (S): CA 56.951 56.951 58.004 -1.053 RESID 59 (S): CB 63.123 63.123 62.353 0.770 RESID 59 (S): H 8.186 8.186 8.335 -0.149 RESID 60 (P): HA 4.349 4.349 4.199 0.150 RESID 60 (P): C 177.660 177.660 177.570 0.090 RESID 60 (P): CA 64.225 64.225 64.398 -0.173 RESID 60 (P): CB 31.541 31.541 31.831 -0.290 RESID 61 (G): N 111.997 111.997 110.172 1.825 RESID 61 (G): C 174.070 174.070 174.156 -0.086 RESID 61 (G): CA 45.614 45.614 44.892 0.721 RESID 61 (G): H 8.730 8.730 8.515 0.215 RESID 62 (V): N 120.539 120.539 121.834 -1.295 RESID 62 (V): HA 4.277 4.277 3.843 0.434 RESID 62 (V): C 175.277 175.277 175.251 0.026 RESID 62 (V): CA 62.927 62.927 64.628 -1.701 RESID 62 (V): CB 31.555 31.555 31.566 -0.011 RESID 62 (V): H 7.573 7.573 7.735 -0.162 RESID 63 (D): N 128.619 128.619 127.218 1.401 RESID 63 (D): HA 4.907 4.907 4.804 0.103 RESID 63 (D): C 176.177 176.177 175.450 0.727 RESID 63 (D): CA 55.855 55.855 54.629 1.226 RESID 63 (D): CB 44.275 44.275 43.786 0.489 RESID 63 (D): H 9.084 9.084 8.481 0.603 RESID 64 (V): N 115.687 115.687 118.554 -2.867 RESID 64 (V): HA 4.310 4.310 4.251 0.059 RESID 64 (V): C 172.853 172.853 173.993 -1.140 RESID 64 (V): CA 61.171 61.171 61.014 0.157 RESID 64 (V): CB 35.908 35.908 36.021 -0.113 RESID 64 (V): H 7.314 7.314 7.501 -0.187 RESID 65 (V): N 124.933 124.933 123.034 1.899 RESID 65 (V): HA 5.056 5.056 4.399 0.657 RESID 65 (V): C 175.266 175.266 174.018 1.248 RESID 65 (V): CA 61.082 61.082 61.172 -0.090 RESID 65 (V): CB 36.667 36.667 33.837 2.830 RESID 65 (V): H 8.146 8.146 7.886 0.260 RESID 66 (F): N 122.916 122.916 126.639 -3.723 RESID 66 (F): HA 5.491 5.491 5.336 0.155 RESID 66 (F): C 174.371 174.371 174.751 -0.380 RESID 66 (F): CA 56.529 56.529 56.282 0.247 RESID 66 (F): CB 44.159 44.159 41.971 2.188 RESID 66 (F): H 8.469 8.469 9.417 -0.948 RESID 67 (R): N 116.381 116.381 120.854 -4.473 RESID 67 (R): HA 4.505 4.505 4.427 0.078 RESID 67 (R): C 173.455 173.455 173.702 -0.247 RESID 67 (R): CA 53.834 53.834 54.535 -0.701 RESID 67 (R): CB 34.898 34.898 34.644 0.254 RESID 67 (R): H 9.271 9.271 8.672 0.599 RESID 68 (D): N 121.066 121.066 122.242 -1.176 RESID 68 (D): HA 4.051 4.051 4.496 -0.445 RESID 68 (D): C 176.670 176.670 176.303 0.367 RESID 68 (D): CA 54.616 54.616 53.026 1.590 RESID 68 (D): CB 42.901 42.901 41.918 0.983 RESID 68 (D): H 7.165 7.165 7.954 -0.789 RESID 69 (L): N 124.078 124.078 126.993 -2.915 RESID 69 (L): HA 4.025 4.025 4.118 -0.093 RESID 69 (L): C 177.463 177.463 177.971 -0.508 RESID 69 (L): CA 57.408 57.408 57.317 0.091 RESID 69 (L): CB 43.149 43.149 42.456 0.692 RESID 69 (L): H 8.314 8.314 7.979 0.335 RESID 70 (I): N 118.341 118.341 116.857 1.484 RESID 70 (I): HA 4.073 4.073 3.929 0.144 RESID 70 (I): C 177.093 177.093 177.005 0.088 RESID 70 (I): CA 61.858 61.858 63.377 -1.519 RESID 70 (I): CB 38.620 38.620 37.487 1.133 RESID 70 (I): H 8.178 8.178 7.768 0.410 RESID 71 (E): N 122.254 122.254 117.683 4.571 RESID 71 (E): HA 4.384 4.384 4.520 -0.136 RESID 71 (E): C 176.084 176.084 176.486 -0.402 RESID 71 (E): CA 54.808 54.808 55.540 -0.732 RESID 71 (E): CB 28.758 28.758 29.975 -1.217 RESID 71 (E): H 8.974 8.974 8.410 0.564 RESID 72 (R): N 121.414 121.414 125.519 -4.105 RESID 72 (R): HA 3.982 3.982 4.191 -0.209 RESID 72 (R): C 176.478 176.478 176.096 0.382 RESID 72 (R): CA 58.240 58.240 58.272 -0.032 RESID 72 (R): CB 29.964 29.964 29.663 0.301 RESID 72 (R): H 8.052 8.052 8.711 -0.659 RESID 73 (D): N 117.425 117.425 118.520 -1.095 RESID 73 (D): HA 4.451 4.451 4.532 -0.081 RESID 73 (D): C 173.783 173.783 176.338 -2.555 RESID 73 (D): CA 55.074 55.074 55.818 -0.744 RESID 73 (D): CB 40.742 40.742 40.739 0.003 RESID 73 (D): H 8.455 8.455 8.509 -0.054 RESID 74 (E): N 124.050 124.050 118.068 5.982 RESID 74 (E): HA 5.499 5.499 4.619 0.880 RESID 74 (E): C 174.110 174.110 174.967 -0.857 RESID 74 (E): CA 56.478 56.478 55.293 1.185 RESID 74 (E): CB 32.446 32.446 31.400 1.046 RESID 74 (E): H 7.773 7.773 7.614 0.159 RESID 75 (N): N 119.794 119.794 118.300 1.494 RESID 75 (N): HA 4.763 4.763 4.677 0.086 RESID 75 (N): C 171.893 171.893 172.995 -1.102 RESID 75 (N): CA 52.963 52.963 52.965 -0.002 RESID 75 (N): CB 42.369 42.369 41.492 0.877 RESID 75 (N): H 8.891 8.891 8.696 0.195 RESID 76 (L): N 116.438 116.438 121.864 -5.426 RESID 76 (L): HA 5.341 5.341 5.025 0.316 RESID 76 (L): C 174.630 174.630 174.433 0.197 RESID 76 (L): CA 52.828 52.828 53.496 -0.668 RESID 76 (L): CB 45.879 45.879 45.549 0.330 RESID 76 (L): H 9.166 9.166 8.390 0.776 RESID 77 (S): N 114.543 114.543 119.303 -4.760 RESID 77 (S): HA 5.432 5.432 4.994 0.438 RESID 77 (S): C 172.602 172.602 172.549 0.053 RESID 77 (S): CA 56.593 56.593 56.785 -0.192 RESID 77 (S): CB 66.720 66.720 65.558 1.162 RESID 77 (S): H 8.352 8.352 8.667 -0.315 RESID 78 (V): N 122.017 122.017 120.110 1.907 RESID 78 (V): HA 4.969 4.969 4.965 0.004 RESID 78 (V): C 174.861 174.861 174.199 0.662 RESID 78 (V): CA 61.184 61.184 59.914 1.270 RESID 78 (V): CB 33.312 33.312 33.937 -0.625 RESID 78 (V): H 8.306 8.306 8.458 -0.152 RESID 79 (I): N 128.458 128.458 125.025 3.433 RESID 79 (I): HA 4.721 4.721 4.707 0.014 RESID 79 (I): C 175.639 175.639 174.679 0.960 RESID 79 (I): CA 60.244 60.244 60.118 0.126 RESID 79 (I): CB 41.286 41.286 40.498 0.788 RESID 79 (I): H 9.193 9.193 7.865 1.328 RESID 80 (I): N 129.957 129.957 127.230 2.727 RESID 80 (I): HA 5.042 5.042 5.100 -0.058 RESID 80 (I): C 175.727 175.727 175.258 0.469 RESID 80 (I): CA 60.158 60.158 58.080 2.078 RESID 80 (I): CB 39.777 39.777 38.627 1.150 RESID 80 (I): H 9.140 9.140 8.992 0.148 RESID 81 (S): N 122.084 122.084 121.096 0.988 RESID 81 (S): HA 4.878 4.878 4.863 0.015 RESID 81 (S): C 172.933 172.933 172.299 0.634 RESID 81 (S): CA 56.689 56.689 57.248 -0.559 RESID 81 (S): CB 65.862 65.862 66.588 -0.726 RESID 81 (S): H 9.079 9.079 8.577 0.502 RESID 82 (E): N 121.983 121.983 122.135 -0.152 RESID 82 (E): HA 4.592 4.592 4.665 -0.073 RESID 82 (E): C 176.501 176.501 175.860 0.641 RESID 82 (E): CA 56.841 56.841 54.972 1.869 RESID 82 (E): CB 30.510 30.510 31.338 -0.828 RESID 82 (E): H 8.664 8.664 8.571 0.093 RESID 83 (I): N 121.194 121.194 120.868 0.326 RESID 83 (I): HA 4.577 4.577 4.578 -0.001 RESID 83 (I): C 173.233 173.233 174.086 -0.853 RESID 83 (I): CA 58.798 58.798 58.175 0.623 RESID 83 (I): CB 39.488 39.488 38.132 1.357 RESID 83 (I): H 8.271 8.271 8.370 -0.099 RESID 84 (P): HA 4.451 4.451 4.569 -0.118 RESID 84 (P): C 177.697 177.697 177.432 0.265 RESID 84 (P): CA 63.197 63.197 62.651 0.545 RESID 84 (P): CB 32.065 32.065 32.533 -0.468 RESID 85 (S): N 116.018 116.018 117.931 -1.913 RESID 85 (S): HA 4.149 4.149 4.153 -0.004 RESID 85 (S): C 174.387 174.387 175.625 -1.238 RESID 85 (S): CA 60.348 60.348 60.320 0.028 RESID 85 (S): CB 63.402 63.402 63.181 0.221 RESID 85 (S): H 8.465 8.465 8.548 -0.083 RESID 86 (D): N 118.568 118.568 118.450 0.118 RESID 86 (D): HA 4.558 4.558 4.557 0.001 RESID 86 (D): C 175.732 175.732 175.951 -0.219 RESID 86 (D): CA 53.810 53.810 55.427 -1.617 RESID 86 (D): CB 40.218 40.218 41.203 -0.985 RESID 86 (D): H 8.531 8.531 8.355 0.176 RESID 87 (K): N 119.225 119.225 116.918 2.307 RESID 87 (K): HA 4.682 4.682 4.593 0.089 RESID 87 (K): C 175.814 175.814 174.798 1.016 RESID 87 (K): CA 54.861 54.861 55.375 -0.514 RESID 87 (K): CB 33.706 33.706 35.540 -1.834 RESID 87 (K): H 7.653 7.653 7.429 0.224 RESID 88 (T): N 113.175 113.175 113.603 -0.428 RESID 88 (T): HA 4.529 4.529 4.503 0.026 RESID 88 (T): C 175.278 175.278 175.572 -0.294 RESID 88 (T): CA 60.699 60.699 60.028 0.671 RESID 88 (T): CB 70.710 70.710 70.681 0.029 RESID 88 (T): H 8.608 8.608 8.065 0.543 RESID 89 (L): N 121.978 121.978 123.120 -1.142 RESID 89 (L): HA 3.937 3.937 4.006 -0.069 RESID 89 (L): C 177.698 177.698 177.536 0.162 RESID 89 (L): CA 57.764 57.764 58.186 -0.422 RESID 89 (L): CB 42.495 42.495 41.779 0.716 RESID 89 (L): H 7.998 7.998 8.582 -0.584 RESID 90 (T): N 106.680 106.680 109.283 -2.603 RESID 90 (T): HA 4.221 4.221 4.022 0.199 RESID 90 (T): C 176.248 176.248 175.225 1.023 RESID 90 (T): CA 63.648 63.648 64.949 -1.301 RESID 90 (T): CB 68.620 68.620 68.566 0.054 RESID 90 (T): H 7.798 7.798 7.843 -0.045 RESID 91 (D): N 120.626 120.626 120.288 0.338 RESID 91 (D): HA 4.610 4.610 4.552 0.058 RESID 91 (D): C 177.133 177.133 178.063 -0.930 RESID 91 (D): CA 55.601 55.601 55.812 -0.211 RESID 91 (D): CB 41.673 41.673 40.705 0.968 RESID 91 (D): H 7.805 7.805 8.177 -0.372 RESID 92 (L): N 120.238 120.238 119.850 0.388 RESID 92 (L): HA 4.221 4.221 4.003 0.218 RESID 92 (L): C 176.907 176.907 176.469 0.438 RESID 92 (L): CA 55.643 55.643 56.510 -0.867 RESID 92 (L): CB 41.324 41.324 42.766 -1.442 RESID 92 (L): H 8.182 8.182 8.167 0.015 RESID 93 (G): N 105.772 105.772 100.833 4.939 RESID 93 (G): C 173.853 173.853 171.874 1.979 RESID 93 (G): CA 44.028 44.028 44.650 -0.622 RESID 93 (G): H 7.713 7.713 7.346 0.367 RESID 94 (T): N 111.354 111.354 109.462 1.892 RESID 94 (T): HA 4.426 4.426 4.769 -0.343 RESID 94 (T): C 174.396 174.396 175.908 -1.512 RESID 94 (T): CA 61.220 61.220 59.666 1.554 RESID 94 (T): CB 71.400 71.400 72.136 -0.736 RESID 94 (T): H 8.842 8.842 8.209 0.633 RESID 95 (A): N 122.586 122.586 123.523 -0.937 RESID 95 (A): HA 3.326 3.326 3.950 -0.624 RESID 95 (A): C 179.120 179.120 179.309 -0.189 RESID 95 (A): CA 55.624 55.624 55.498 0.126 RESID 95 (A): CB 16.979 16.979 18.039 -1.060 RESID 95 (A): H 8.861 8.861 8.966 -0.105 RESID 96 (T): N 110.298 110.298 114.663 -4.365 RESID 96 (T): HA 3.479 3.479 3.984 -0.505 RESID 96 (T): C 175.297 175.297 176.579 -1.282 RESID 96 (T): CA 66.314 66.314 66.326 -0.012 RESID 96 (T): CB 68.335 68.335 68.483 -0.148 RESID 96 (T): H 7.757 7.757 7.770 -0.013 RESID 97 (D): N 122.829 122.829 122.575 0.254 RESID 97 (D): HA 4.412 4.412 4.614 -0.202 RESID 97 (D): C 179.693 179.693 178.735 0.958 RESID 97 (D): CA 57.994 57.994 57.338 0.656 RESID 97 (D): CB 40.531 40.531 40.742 -0.211 RESID 97 (D): H 7.448 7.448 8.092 -0.644 RESID 98 (V): N 121.175 121.175 119.560 1.615 RESID 98 (V): HA 3.482 3.482 3.794 -0.312 RESID 98 (V): C 178.667 178.667 178.379 0.288 RESID 98 (V): CA 66.557 66.557 66.521 0.036 RESID 98 (V): CB 31.508 31.508 31.528 -0.020 RESID 98 (V): H 8.390 8.390 8.727 -0.337 RESID 99 (G): N 108.920 108.920 108.140 0.780 RESID 99 (G): C 175.133 175.133 176.146 -1.013 RESID 99 (G): CA 49.050 49.050 47.434 1.616 RESID 99 (G): H 8.630 8.630 7.888 0.742 RESID 100 (Y): N 121.598 121.598 122.053 -0.455 RESID 100 (Y): HA 4.328 4.328 4.285 0.043 RESID 100 (Y): C 179.383 179.383 178.473 0.910 RESID 100 (Y): CA 61.739 61.739 61.503 0.236 RESID 100 (Y): CB 37.099 37.099 38.145 -1.046 RESID 100 (Y): H 8.880 8.880 7.878 1.002 RESID 101 (R): N 121.436 121.436 119.460 1.976 RESID 101 (R): HA 4.087 4.087 3.988 0.099 RESID 101 (R): C 178.906 178.906 178.731 0.175 RESID 101 (R): CA 59.547 59.547 59.779 -0.232 RESID 101 (R): CB 29.623 29.623 30.051 -0.428 RESID 101 (R): H 8.102 8.102 8.273 -0.171 RESID 102 (F): N 121.581 121.581 122.188 -0.607 RESID 102 (F): HA 4.387 4.387 4.231 0.156 RESID 102 (F): C 177.731 177.731 177.088 0.643 RESID 102 (F): CA 60.006 60.006 61.065 -1.059 RESID 102 (F): CB 38.241 38.241 39.110 -0.869 RESID 102 (F): H 8.511 8.511 8.631 -0.120 RESID 103 (M): N 117.909 117.909 118.022 -0.113 RESID 103 (M): HA 3.850 3.850 3.820 0.030 RESID 103 (M): C 178.063 178.063 178.341 -0.278 RESID 103 (M): CA 57.352 57.352 57.597 -0.245 RESID 103 (M): CB 33.654 33.654 31.187 2.467 RESID 103 (M): H 8.350 8.350 7.790 0.560 RESID 104 (K): N 118.874 118.874 120.185 -1.311 RESID 104 (K): HA 4.004 4.004 3.936 0.068 RESID 104 (K): C 177.910 177.910 179.014 -1.104 RESID 104 (K): CA 59.448 59.448 59.813 -0.365 RESID 104 (K): CB 31.685 31.685 32.339 -0.654 RESID 104 (K): H 7.578 7.578 7.797 -0.219 RESID 105 (T): N 114.567 114.567 115.863 -1.296 RESID 105 (T): HA 3.949 3.949 3.992 -0.043 RESID 105 (T): C 176.912 176.912 176.460 0.452 RESID 105 (T): CA 66.108 66.108 66.628 -0.520 RESID 105 (T): CB 68.909 68.909 68.540 0.369 RESID 105 (T): H 7.667 7.667 7.782 -0.115 RESID 106 (V): N 122.160 122.160 120.339 1.821 RESID 106 (V): HA 3.491 3.491 3.525 -0.034 RESID 106 (V): C 178.950 178.950 178.118 0.832 RESID 106 (V): CA 65.824 65.824 65.591 0.233 RESID 106 (V): CB 31.509 31.509 31.291 0.218 RESID 106 (V): H 7.600 7.600 7.831 -0.231 RESID 107 (N): N 120.741 120.741 119.076 1.665 RESID 107 (N): HA 4.490 4.490 4.392 0.098 RESID 107 (N): C 178.483 178.483 177.337 1.146 RESID 107 (N): CA 55.942 55.942 55.029 0.913 RESID 107 (N): CB 37.890 37.890 37.623 0.267 RESID 107 (N): H 8.501 8.501 8.351 0.150 RESID 108 (D): N 121.211 121.211 120.491 0.720 RESID 108 (D): HA 4.480 4.480 4.340 0.140 RESID 108 (D): C 177.598 177.598 177.102 0.496 RESID 108 (D): CA 56.367 56.367 56.910 -0.543 RESID 108 (D): CB 40.242 40.242 40.620 -0.378 RESID 108 (D): H 8.824 8.824 8.362 0.462 RESID 109 (A): N 121.181 121.181 118.488 2.693 RESID 109 (A): HA 4.392 4.392 4.458 -0.066 RESID 109 (A): C 177.936 177.936 177.900 0.036 RESID 109 (A): CA 52.692 52.692 52.700 -0.008 RESID 109 (A): CB 18.889 18.889 20.097 -1.208 RESID 109 (A): H 7.507 7.507 7.401 0.106 RESID 110 (S): N 113.785 113.785 113.278 0.507 RESID 110 (S): HA 4.537 4.537 4.339 0.198 RESID 110 (S): C 174.252 174.252 175.224 -0.972 RESID 110 (S): CA 58.565 58.565 58.616 -0.051 RESID 110 (S): CB 64.795 64.795 64.431 0.364 RESID 110 (S): H 7.611 7.611 7.435 0.176 RESID 111 (Q): N 119.994 119.994 121.174 -1.180 RESID 111 (Q): HA 4.423 4.423 4.142 0.281 RESID 111 (Q): C 176.441 176.441 176.915 -0.474 RESID 111 (Q): CA 55.792 55.792 56.821 -1.029 RESID 111 (Q): CB 28.843 28.843 28.458 0.385 RESID 111 (Q): H 8.414 8.414 8.389 0.025 RESID 112 (G): N 107.948 107.948 109.468 -1.520 RESID 112 (G): C 174.406 174.406 174.980 -0.574 RESID 112 (G): CA 45.942 45.942 45.821 0.121 RESID 112 (G): H 8.467 8.467 8.438 0.029 RESID 113 (D): N 119.500 119.500 120.130 -0.630 RESID 113 (D): HA 4.556 4.556 4.736 -0.180 RESID 113 (D): C 175.438 175.438 175.955 -0.517 RESID 113 (D): CA 54.680 54.680 54.326 0.354 RESID 113 (D): CB 40.194 40.194 41.439 -1.245 RESID 113 (D): H 8.423 8.423 8.375 0.048 RESID 114 (R): N 118.992 118.992 119.874 -0.882 RESID 114 (R): HA 5.061 5.061 4.914 0.147 RESID 114 (R): C 175.699 175.699 175.596 0.103 RESID 114 (R): CA 55.043 55.043 54.761 0.282 RESID 114 (R): CB 32.640 32.640 32.089 0.551 RESID 114 (R): H 7.507 7.507 7.540 -0.033 RESID 115 (Q): N 121.149 121.149 119.226 1.923 RESID 115 (Q): HA 4.669 4.669 4.787 -0.118 RESID 115 (Q): C 173.696 173.696 174.246 -0.550 RESID 115 (Q): CA 54.557 54.557 54.586 -0.029 RESID 115 (Q): CB 32.073 32.073 33.879 -1.806 RESID 115 (Q): H 8.814 8.814 8.696 0.118 RESID 116 (A): N 129.789 129.789 124.345 5.444 RESID 116 (A): HA 5.316 5.316 5.165 0.151 RESID 116 (A): C 176.503 176.503 176.439 0.064 RESID 116 (A): CA 50.814 50.814 50.520 0.293 RESID 116 (A): CB 21.042 21.042 20.540 0.502 RESID 116 (A): H 9.836 9.836 8.455 1.381 RESID 117 (E): N 122.780 122.780 122.992 -0.212 RESID 117 (E): HA 4.603 4.603 4.667 -0.064 RESID 117 (E): C 174.361 174.361 174.975 -0.614 RESID 117 (E): CA 54.320 54.320 54.496 -0.176 RESID 117 (E): CB 33.312 33.312 33.044 0.268 RESID 117 (E): H 9.252 9.252 8.606 0.646 RESID 118 (L): N 127.043 127.043 128.270 -1.227 RESID 118 (L): HA 4.307 4.307 4.431 -0.124 RESID 118 (L): C 176.338 176.338 176.628 -0.290 RESID 118 (L): CA 55.522 55.522 54.748 0.774 RESID 118 (L): CB 42.641 42.641 42.118 0.523 RESID 118 (L): H 8.765 8.765 8.747 0.018 RESID 119 (I): N 128.101 128.101 127.616 0.485 RESID 119 (I): HA 4.096 4.096 3.831 0.265 RESID 119 (I): C 175.634 175.634 176.267 -0.633 RESID 119 (I): CA 62.403 62.403 63.601 -1.198 RESID 119 (I): CB 39.058 39.058 38.587 0.471 RESID 119 (I): H 9.244 9.244 8.753 0.491 RESID 120 (N): N 114.715 114.715 114.471 0.244 RESID 120 (N): HA 4.955 4.955 4.792 0.163 RESID 120 (N): C 172.326 172.326 173.020 -0.694 RESID 120 (N): CA 53.373 53.373 52.111 1.262 RESID 120 (N): CB 42.887 42.887 40.377 2.510 RESID 120 (N): H 7.989 7.989 7.961 0.028 RESID 121 (A): N 125.011 125.011 120.612 4.399 RESID 121 (A): HA 5.457 5.457 5.040 0.417 RESID 121 (A): C 175.068 175.068 175.664 -0.596 RESID 121 (A): CA 51.359 51.359 51.829 -0.470 RESID 121 (A): CB 22.409 22.409 21.099 1.310 RESID 121 (A): H 8.182 8.182 8.500 -0.318 RESID 122 (E): N 121.148 121.148 120.006 1.142 RESID 122 (E): HA 4.695 4.695 4.557 0.138 RESID 122 (E): C 173.666 173.666 174.098 -0.432 RESID 122 (E): CA 55.093 55.093 54.848 0.245 RESID 122 (E): CB 34.510 34.510 34.597 -0.087 RESID 122 (E): H 8.817 8.817 8.490 0.327 RESID 123 (A): N 124.441 124.441 123.554 0.887 RESID 123 (A): HA 5.527 5.527 5.423 0.104 RESID 123 (A): C 176.479 176.479 176.596 -0.117 RESID 123 (A): CA 51.131 51.131 50.746 0.385 RESID 123 (A): CB 22.851 22.851 21.821 1.030 RESID 123 (A): H 8.860 8.860 8.417 0.443 RESID 124 (R): N 120.892 120.892 120.092 0.800 RESID 124 (R): HA 4.823 4.823 4.785 0.038 RESID 124 (R): C 172.820 172.820 174.426 -1.606 RESID 124 (R): CA 54.772 54.772 54.275 0.497 RESID 124 (R): CB 33.270 33.270 34.341 -1.071 RESID 124 (R): H 9.209 9.209 9.028 0.181 RESID 125 (D): N 122.706 122.706 122.683 0.023 RESID 125 (D): HA 5.239 5.239 5.752 -0.513 RESID 125 (D): C 176.097 176.097 175.500 0.597 RESID 125 (D): CA 52.944 52.944 53.032 -0.088 RESID 125 (D): CB 43.138 43.138 42.307 0.831 RESID 125 (D): H 8.633 8.633 8.672 -0.039 RESID 126 (E): N 126.120 126.120 125.218 0.902 RESID 126 (E): HA 4.705 4.705 4.676 0.029 RESID 126 (E): C 175.768 175.768 176.135 -0.367 RESID 126 (E): CA 55.017 55.017 55.507 -0.490 RESID 126 (E): CB 30.424 30.424 33.663 -3.239 RESID 126 (E): H 9.152 9.152 9.330 -0.178 RESID 127 (D): N 126.277 126.277 123.473 2.804 RESID 127 (D): HA 4.354 4.354 4.377 -0.023 RESID 127 (D): C 175.414 175.414 176.510 -1.096 RESID 127 (D): CA 55.390 55.390 55.015 0.375 RESID 127 (D): CB 40.242 40.242 40.118 0.124 RESID 127 (D): H 9.067 9.067 9.214 -0.147 RESID 128 (G): N 106.859 106.859 103.618 3.241 RESID 128 (G): C 173.761 173.761 174.409 -0.648 RESID 128 (G): CA 45.242 45.242 45.181 0.061 RESID 128 (G): H 9.008 9.008 8.720 0.288 RESID 129 (Q): N 123.033 123.033 119.467 3.566 RESID 129 (Q): HA 4.383 4.383 4.511 -0.128 RESID 129 (Q): C 173.901 173.901 174.255 -0.354 RESID 129 (Q): CA 53.936 53.936 54.577 -0.641 RESID 129 (Q): CB 29.183 29.183 30.646 -1.463 RESID 129 (Q): H 7.825 7.825 8.073 -0.248 RESID 130 (V): N 128.263 128.263 121.451 6.812 RESID 130 (V): HA 4.872 4.872 4.822 0.050 RESID 130 (V): C 175.591 175.591 174.702 0.889 RESID 130 (V): CA 62.103 62.103 61.152 0.951 RESID 130 (V): CB 32.373 32.373 32.446 -0.073 RESID 130 (V): H 8.330 8.330 8.604 -0.274 RESID 131 (Y): N 126.702 126.702 124.923 1.779 RESID 131 (Y): HA 5.050 5.050 5.002 0.048 RESID 131 (Y): C 175.477 175.477 175.026 0.451 RESID 131 (Y): CA 56.423 56.423 56.119 0.304 RESID 131 (Y): CB 41.489 41.489 40.441 1.048 RESID 131 (Y): H 9.136 9.136 9.459 -0.323 RESID 132 (Y): N 121.626 121.626 124.501 -2.875 RESID 132 (Y): HA 5.830 5.830 5.142 0.688 RESID 132 (Y): C 175.368 175.368 175.552 -0.184 RESID 132 (Y): CA 54.068 54.068 55.843 -1.775 RESID 132 (Y): CB 39.317 39.317 39.785 -0.468 RESID 132 (Y): H 9.577 9.577 9.543 0.034 RESID 133 (T): N 120.018 120.018 121.640 -1.622 RESID 133 (T): HA 5.486 5.486 4.622 0.864 RESID 133 (T): C 174.327 174.327 172.791 1.536 RESID 133 (T): CA 61.648 61.648 62.212 -0.564 RESID 133 (T): CB 69.622 69.622 70.144 -0.522 RESID 133 (T): H 9.351 9.351 9.343 0.008 RESID 134 (L): N 127.249 127.249 127.941 -0.692 RESID 134 (L): HA 5.295 5.295 4.814 0.481 RESID 134 (L): C 174.347 174.347 174.396 -0.049 RESID 134 (L): CA 52.628 52.628 53.675 -1.047 RESID 134 (L): CB 44.535 44.535 44.670 -0.135 RESID 134 (L): H 10.010 10.010 9.235 0.775 RESID 135 (E): N 124.969 124.969 127.664 -2.695 RESID 135 (E): HA 5.578 5.578 4.656 0.922 RESID 135 (E): C 175.635 175.635 174.994 0.641 RESID 135 (E): CA 54.139 54.139 55.079 -0.940 RESID 135 (E): CB 32.163 32.163 32.203 -0.040 RESID 135 (E): H 9.109 9.109 8.392 0.717 RESID 136 (Y): N 125.868 125.868 123.226 2.642 RESID 136 (Y): HA 5.275 5.275 5.550 -0.275 RESID 136 (Y): C 170.317 170.317 172.701 -2.384 RESID 136 (Y): CA 56.011 56.011 55.933 0.078 RESID 136 (Y): CB 42.516 42.516 42.195 0.321 RESID 136 (Y): H 8.973 8.973 8.538 0.435 RESID 137 (R): N 115.256 115.256 116.939 -1.683 RESID 137 (R): HA 5.077 5.077 4.405 0.672 RESID 137 (R): C 173.643 173.643 173.988 -0.345 RESID 137 (R): CA 53.123 53.123 54.294 -1.171 RESID 137 (R): CB 33.185 33.185 34.299 -1.114 RESID 137 (R): H 8.920 8.920 8.862 0.058 RESID 138 (V): N 119.767 119.767 120.475 -0.708 RESID 138 (V): HA 4.786 4.786 4.933 -0.147 RESID 138 (V): C 174.355 174.355 174.733 -0.378 RESID 138 (V): CA 61.783 61.783 60.976 0.807 RESID 138 (V): CB 34.162 34.162 34.082 0.080 RESID 138 (V): H 8.430 8.430 8.579 -0.149 RESID 139 (L): N 129.915 129.915 125.192 4.723 RESID 139 (L): HA 5.085 5.085 5.240 -0.155 RESID 139 (L): C 176.376 176.376 174.295 2.081 RESID 139 (L): CA 54.659 54.659 53.768 0.891 RESID 139 (L): CB 44.122 44.122 45.775 -1.653 RESID 139 (L): H 9.333 9.333 8.862 0.471 RESID 140 (V): N 120.956 120.956 121.681 -0.725 RESID 140 (V): HA 4.375 4.375 4.430 -0.055 RESID 140 (V): C 177.264 177.264 176.663 0.601 RESID 140 (V): CA 61.468 61.468 59.632 1.836 RESID 140 (V): CB 32.874 32.874 34.538 -1.664 RESID 140 (V): H 8.655 8.655 8.645 0.010 RESID 141 (G): N 119.059 119.059 119.027 0.032 RESID 141 (G): C 174.482 174.482 174.406 0.076 RESID 141 (G): CA 47.168 47.168 46.960 0.208 RESID 141 (G): H 8.940 8.940 8.403 0.537 RESID 142 (D): N 124.652 124.652 124.897 -0.245 RESID 142 (D): HA 4.634 4.634 4.757 -0.123 RESID 142 (D): C 175.588 175.588 175.097 0.491 RESID 142 (D): CA 54.390 54.390 53.614 0.776 RESID 142 (D): CB 41.264 41.264 41.073 0.191 RESID 142 (D): H 8.722 8.722 8.446 0.276 RESID 143 (N): N 118.203 118.203 118.592 -0.389 RESID 143 (N): HA 4.927 4.927 5.017 -0.090 RESID 143 (N): C 174.095 174.095 173.860 0.235 RESID 143 (N): CA 52.406 52.406 52.432 -0.026 RESID 143 (N): CB 41.063 41.063 42.069 -1.006 RESID 143 (N): H 8.023 8.023 8.466 -0.443 RESID 144 (V): N 123.424 123.424 121.989 1.435 RESID 144 (V): HA 4.080 4.080 3.830 0.250 RESID 144 (V): C 175.767 175.767 175.561 0.206 RESID 144 (V): CA 63.309 63.309 63.939 -0.630 RESID 144 (V): H 8.857 8.857 8.538 0.319 RESID 145 (E): N 130.709 130.709 129.005 1.704 RESID 145 (E): HA 4.405 4.405 4.182 0.223 RESID 145 (E): C 176.522 176.522 176.013 0.509 RESID 145 (E): CA 57.964 57.964 58.048 -0.084 RESID 145 (E): CB 32.355 32.355 30.981 1.374 RESID 145 (E): H 9.487 9.487 9.058 0.429 RESID 146 (R): N 113.222 113.222 112.861 0.361 RESID 146 (R): HA 5.061 5.061 4.608 0.453 RESID 146 (R): C 172.055 172.055 173.653 -1.598 RESID 146 (R): CA 54.381 54.381 55.277 -0.896 RESID 146 (R): CB 32.991 32.991 31.677 1.314 RESID 146 (R): H 7.657 7.657 7.702 -0.045 RESID 147 (H): N 125.158 125.158 117.431 7.727 RESID 147 (H): HA 4.632 4.632 4.492 0.140 RESID 147 (H): C 172.407 172.407 173.197 -0.790 RESID 147 (H): CA 54.196 54.196 55.870 -1.674 RESID 147 (H): CB 31.936 31.936 31.319 0.617 RESID 147 (H): H 9.295 9.295 8.431 0.864 RESID 148 (D): N 122.383 122.383 120.945 1.438 RESID 148 (D): HA 6.127 6.127 4.986 1.141 RESID 148 (D): C 174.350 174.350 173.466 0.884 RESID 148 (D): CA 51.947 51.947 52.720 -0.773 RESID 148 (D): CB 42.968 42.968 44.520 -1.552 RESID 148 (D): H 8.879 8.879 8.046 0.833 RESID 149 (L): N 121.444 121.444 123.431 -1.987 RESID 149 (L): HA 5.289 5.289 4.815 0.474 RESID 149 (L): C 174.289 174.289 174.233 0.056 RESID 149 (L): CA 53.858 53.858 53.127 0.731 RESID 149 (L): CB 47.868 47.868 46.366 1.502 RESID 149 (L): H 8.916 8.916 8.351 0.565 RESID 150 (A): N 128.498 128.498 128.334 0.164 RESID 150 (A): HA 6.030 6.030 5.494 0.536 RESID 150 (A): C 176.044 176.044 175.343 0.701 RESID 150 (A): CA 49.401 49.401 50.319 -0.918 RESID 150 (A): CB 21.823 21.823 22.444 -0.621 RESID 150 (A): H 9.920 9.920 9.116 0.804 RESID 151 (S): N 116.937 116.937 117.685 -0.748 RESID 151 (S): HA 5.812 5.812 5.561 0.251 RESID 151 (S): C 173.367 173.367 173.530 -0.163 RESID 151 (S): CA 56.394 56.394 55.779 0.615 RESID 151 (S): CB 65.448 65.448 65.104 0.344 RESID 151 (S): H 9.360 9.360 8.419 0.941 RESID 152 (V): N 126.011 126.011 127.877 -1.866 RESID 152 (V): HA 5.409 5.409 4.834 0.575 RESID 152 (V): C 175.735 175.735 174.896 0.839 RESID 152 (V): CA 60.163 60.163 60.791 -0.629 RESID 152 (V): CB 35.920 35.920 33.582 2.338 RESID 152 (V): H 9.558 9.558 9.300 0.258 RESID 153 (T): N 118.998 118.998 122.714 -3.716 RESID 153 (T): HA 4.723 4.723 4.845 -0.122 RESID 153 (T): C 171.746 171.746 173.837 -2.091 RESID 153 (T): CA 61.221 61.221 61.258 -0.037 RESID 153 (T): CB 69.300 69.300 72.944 -3.643 RESID 153 (T): H 8.960 8.960 9.157 -0.197 RESID 154 (T): N 109.883 109.883 117.323 -7.440 RESID 154 (T): HA 5.636 5.636 5.023 0.613 RESID 154 (T): C 173.904 173.904 174.355 -0.451 RESID 154 (T): CA 58.391 58.391 60.067 -1.676 RESID 154 (T): CB 71.387 71.387 69.946 1.441 RESID 154 (T): H 7.940 7.940 8.487 -0.547 RESID 155 (N): N 115.138 115.138 121.567 -6.429 RESID 155 (N): HA 4.906 4.906 4.649 0.257 RESID 155 (N): C 174.994 174.994 174.583 0.411 RESID 155 (N): CA 54.345 54.345 53.358 0.987 RESID 155 (N): CB 41.807 41.807 39.758 2.049 RESID 155 (N): H 8.938 8.938 9.012 -0.074 RESID 156 (R): N 125.040 125.040 125.979 -0.939 RESID 156 (R): HA 3.957 3.957 3.995 -0.038 RESID 156 (R): C 175.870 175.870 175.360 0.510 RESID 156 (R): CA 57.124 57.124 57.116 0.008 RESID 156 (R): CB 27.659 27.659 28.668 -1.009 RESID 156 (R): H 9.364 9.364 8.705 0.659 RESID 157 (G): N 104.408 104.408 102.382 2.026 RESID 157 (G): C 173.563 173.563 173.996 -0.433 RESID 157 (G): CA 45.821 45.821 45.137 0.684 RESID 157 (G): H 8.862 8.862 8.432 0.430 RESID 158 (K): N 117.999 117.999 120.262 -2.263 RESID 158 (K): HA 4.960 4.960 4.891 0.069 RESID 158 (K): C 174.527 174.527 175.088 -0.561 RESID 158 (K): CA 53.722 53.722 53.959 -0.237 RESID 158 (K): CB 34.864 34.864 34.192 0.672 RESID 158 (K): H 7.718 7.718 7.647 0.071 RESID 159 (L): N 124.332 124.332 126.059 -1.727 RESID 159 (L): HA 4.630 4.630 4.530 0.100 RESID 159 (L): C 175.337 175.337 175.498 -0.161 RESID 159 (L): CA 54.238 54.238 54.556 -0.318 RESID 159 (L): CB 43.872 43.872 43.162 0.710 RESID 159 (L): H 9.006 9.006 9.156 -0.150 RESID 160 (I): N 128.619 128.619 127.525 1.094 RESID 160 (I): HA 4.729 4.729 4.567 0.162 RESID 160 (I): C 173.414 173.414 174.989 -1.575 RESID 160 (I): CA 61.233 61.233 58.721 2.512 RESID 160 (I): CB 40.184 40.184 37.863 2.321 RESID 160 (I): H 9.129 9.129 9.477 -0.348 RESID 161 (T): N 122.266 122.266 124.048 -1.782 RESID 161 (T): HA 4.797 4.797 5.278 -0.481 RESID 161 (T): C 171.903 171.903 173.461 -1.558 RESID 161 (T): CA 61.666 61.666 60.987 0.679 RESID 161 (T): CB 70.025 70.025 71.152 -1.127 RESID 161 (T): H 8.818 8.818 8.327 0.491 RESID 162 (F): N 130.742 130.742 127.125 3.617 RESID 162 (F): HA 4.790 4.790 4.671 0.119 RESID 162 (F): C 173.404 173.404 173.626 -0.222 RESID 162 (F): CA 55.220 55.220 56.648 -1.428 RESID 162 (F): CB 39.740 39.740 41.129 -1.389 RESID 162 (F): H 9.219 9.219 8.879 0.340 RESID 163 (D): N 127.154 127.154 127.682 -0.528 RESID 163 (D): HA 4.956 4.956 5.371 -0.415 RESID 163 (D): C 174.933 174.933 174.587 0.346 RESID 163 (D): CA 53.410 53.410 52.480 0.930 RESID 163 (D): CB 43.324 43.324 43.158 0.166 RESID 163 (D): H 8.862 8.862 8.282 0.580 RESID 164 (L): N 131.658 131.658 126.921 4.737 RESID 164 (L): HA 4.595 4.595 4.789 -0.194 RESID 164 (L): C 174.511 174.511 175.670 -1.159 RESID 164 (L): CA 53.971 53.971 54.138 -0.167 RESID 164 (L): CB 43.097 43.097 45.135 -2.038 RESID 164 (L): H 8.938 8.938 9.012 -0.074 RESID 165 (S): N 114.966 114.966 116.917 -1.951 RESID 165 (S): HA 5.186 5.186 5.166 0.020 RESID 165 (S): C 173.417 173.417 173.250 0.167 RESID 165 (S): CA 56.600 56.600 57.402 -0.802 RESID 165 (S): CB 67.205 67.205 64.997 2.208 RESID 165 (S): H 8.995 8.995 8.493 0.502 RESID 166 (T): N 118.620 118.620 122.011 -3.391 RESID 166 (T): HA 5.144 5.144 4.708 0.436 RESID 166 (T): C 173.151 173.151 172.643 0.508 RESID 166 (T): CA 60.362 60.362 61.615 -1.253 RESID 166 (T): CB 69.214 69.214 73.502 -4.289 RESID 166 (T): H 8.614 8.614 8.087 0.527 RESID 167 (A): N 124.595 124.595 124.770 -0.175 RESID 167 (A): HA 4.605 4.605 4.272 0.333 RESID 167 (A): C 179.460 179.460 178.723 0.737 RESID 167 (A): CA 51.556 51.556 52.896 -1.340 RESID 167 (A): CB 20.258 20.258 19.433 0.824 RESID 167 (A): H 8.107 8.107 8.765 -0.658 RESID 168 (E): N 123.906 123.906 122.355 1.551 RESID 168 (E): HA 4.498 4.498 4.047 0.451 RESID 168 (E): C 178.587 178.587 177.872 0.715 RESID 168 (E): CA 58.946 58.946 59.237 -0.291 RESID 168 (E): CB 28.707 28.707 29.596 -0.888 RESID 168 (E): H 8.471 8.471 9.094 -0.623 RESID 169 (D): N 114.005 114.005 120.702 -6.697 RESID 169 (D): HA 4.483 4.483 4.464 0.019 RESID 169 (D): C 177.260 177.260 177.812 -0.552 RESID 169 (D): CA 55.918 55.918 56.605 -0.688 RESID 169 (D): CB 40.085 40.085 40.222 -0.137 RESID 169 (D): H 8.575 8.575 8.854 -0.279 RESID 170 (R): N 118.283 118.283 118.770 -0.487 RESID 170 (R): HA 4.331 4.331 4.440 -0.109 RESID 170 (R): C 177.094 177.094 177.780 -0.686 RESID 170 (R): CA 55.836 55.836 56.861 -1.025 RESID 170 (R): CB 31.984 31.984 30.698 1.286 RESID 170 (R): H 7.663 7.663 8.101 -0.438 RESID 171 (W): N 122.336 122.336 123.350 -1.014 RESID 171 (W): HA 3.910 3.910 4.533 -0.623 RESID 171 (W): C 175.820 175.820 176.809 -0.989 RESID 171 (W): CA 60.876 60.876 61.491 -0.615 RESID 171 (W): CB 29.408 29.408 29.331 0.077 RESID 171 (W): H 7.689 7.689 8.295 -0.606 RESID 172 (D): N 114.179 114.179 116.459 -2.280 RESID 172 (D): HA 4.017 4.017 4.426 -0.409 RESID 172 (D): C 178.442 178.442 178.349 0.093 RESID 172 (D): CA 57.503 57.503 57.635 -0.132 RESID 172 (D): CB 40.164 40.164 40.778 -0.614 RESID 172 (D): H 8.690 8.690 8.071 0.619 RESID 173 (T): N 114.661 114.661 113.995 0.666 RESID 173 (T): HA 3.990 3.990 4.133 -0.143 RESID 173 (T): C 175.985 175.985 176.009 -0.024 RESID 173 (T): CA 65.585 65.585 65.647 -0.062 RESID 173 (T): CB 69.076 69.076 69.113 -0.037 RESID 173 (T): H 7.635 7.635 7.514 0.121 RESID 174 (V): N 113.687 113.687 112.887 0.800 RESID 174 (V): HA 4.277 4.277 4.351 -0.074 RESID 174 (V): C 176.185 176.185 175.324 0.861 RESID 174 (V): CA 61.444 61.444 60.219 1.225 RESID 174 (V): CB 33.153 33.153 30.059 3.094 RESID 174 (V): H 7.447 7.447 8.017 -0.570 RESID 175 (K): N 123.084 123.084 119.937 3.147 RESID 175 (K): HA 2.844 2.844 3.683 -0.839 RESID 175 (K): C 177.321 177.321 178.113 -0.792 RESID 175 (K): CA 60.219 60.219 59.589 0.630 RESID 175 (K): CB 30.195 30.195 31.642 -1.446 RESID 175 (K): H 7.548 7.548 7.121 0.427 RESID 176 (S): N 114.046 114.046 114.119 -0.073 RESID 176 (S): HA 3.820 3.820 4.198 -0.378 RESID 176 (S): C 176.927 176.927 176.083 0.844 RESID 176 (S): CA 61.600 61.600 60.206 1.394 RESID 176 (S): CB 62.048 62.048 62.202 -0.154 RESID 176 (S): H 8.161 8.161 8.032 0.129 RESID 177 (L): N 126.125 126.125 123.798 2.327 RESID 177 (L): HA 4.173 4.173 3.853 0.320 RESID 177 (L): C 178.403 178.403 177.830 0.573 RESID 177 (L): CA 57.702 57.702 58.037 -0.335 RESID 177 (L): CB 41.076 41.076 41.245 -0.169 RESID 177 (L): H 7.587 7.587 7.228 0.359 RESID 178 (F): N 119.582 119.582 117.677 1.905 RESID 178 (F): HA 4.282 4.282 4.036 0.246 RESID 178 (F): C 177.277 177.277 177.911 -0.634 RESID 178 (F): CA 58.710 58.710 61.411 -2.701 RESID 178 (F): CB 35.540 35.540 37.422 -1.882 RESID 178 (F): H 9.067 9.067 6.754 2.313 RESID 179 (D): N 120.599 120.599 120.007 0.592 RESID 179 (D): HA 4.340 4.340 4.496 -0.156 RESID 179 (D): C 179.216 179.216 179.226 -0.010 RESID 179 (D): CA 57.902 57.902 57.650 0.252 RESID 179 (D): CB 40.957 40.957 40.181 0.776 RESID 179 (D): H 8.578 8.578 7.766 0.812 RESID 180 (T): N 118.300 118.300 118.061 0.239 RESID 180 (T): HA 3.849 3.849 4.064 -0.215 RESID 180 (T): C 176.875 176.875 176.787 0.088 RESID 180 (T): CA 66.977 66.977 66.597 0.380 RESID 180 (T): CB 68.886 68.886 69.145 -0.259 RESID 180 (T): H 7.771 7.771 8.259 -0.488 RESID 181 (V): N 123.234 123.234 121.608 1.626 RESID 181 (V): HA 3.594 3.594 3.709 -0.115 RESID 181 (V): C 180.016 180.016 177.435 2.581 RESID 181 (V): CA 66.756 66.756 66.496 0.260 RESID 181 (V): CB 31.712 31.712 31.689 0.023 RESID 181 (V): H 8.831 8.831 8.468 0.363 RESID 182 (A): N 124.654 124.654 121.719 2.935 RESID 182 (A): HA 4.262 4.262 4.285 -0.023 RESID 182 (A): C 180.510 180.510 179.206 1.304 RESID 182 (A): CA 56.459 56.459 55.323 1.136 RESID 182 (A): CB 17.563 17.563 18.516 -0.953 RESID 182 (A): H 9.662 9.662 8.666 0.996 RESID 183 (S): N 112.325 112.325 111.870 0.455 RESID 183 (S): HA 4.173 4.173 4.360 -0.187 RESID 183 (S): C 173.817 173.817 176.175 -2.358 RESID 183 (S): CA 61.155 61.155 60.179 0.976 RESID 183 (S): CB 63.140 63.140 63.774 -0.634 RESID 183 (S): H 7.988 7.988 8.059 -0.071 RESID 184 (S): N 117.332 117.332 117.182 0.150 RESID 184 (S): HA 4.356 4.356 4.363 -0.007 RESID 184 (S): C 174.163 174.163 175.651 -1.488 RESID 184 (S): CA 59.502 59.502 60.240 -0.738 RESID 184 (S): CB 63.416 63.416 63.418 -0.002 RESID 184 (S): H 7.766 7.766 7.736 0.030 RESID 185 (F): N 124.827 124.827 122.127 2.700 RESID 185 (F): HA 5.163 5.163 4.577 0.586 RESID 185 (F): C 174.545 174.545 174.779 -0.234 RESID 185 (F): CA 57.502 57.502 58.169 -0.667 RESID 185 (F): CB 38.390 38.390 38.733 -0.344 RESID 185 (F): H 7.101 7.101 7.428 -0.327 RESID 186 (H): N 127.050 127.050 122.668 4.382 RESID 186 (H): HA 5.153 5.153 4.446 0.707 RESID 186 (H): C 172.836 172.836 173.268 -0.432 RESID 186 (H): CA 54.156 54.156 54.927 -0.771 RESID 186 (H): CB 32.003 32.003 34.154 -2.151 RESID 186 (H): H 8.645 8.645 8.494 0.151 RESID 187 (V): N 114.268 114.268 118.557 -4.289 RESID 187 (V): HA 5.160 5.160 5.282 -0.122 RESID 187 (V): C 174.449 174.449 174.262 0.187 RESID 187 (V): CA 58.353 58.353 59.108 -0.755 RESID 187 (V): CB 33.409 33.409 34.815 -1.405 RESID 187 (V): H 7.466 7.466 7.525 -0.059 N HA C CA CB H RESID 21 (L): 0.600 0.189 0.274 -0.053 0.843 0.143 RESID 22 (G): 1.718 ----- 0.656 0.524 ----- 0.546 RESID 23 (S): -3.564 -0.062 1.362 0.786 -0.603 -0.092 RESID 24 (C): -2.653 -0.027 -1.349 -0.739 -0.018 -0.171 RESID 25 (G): -3.527 ----- -1.037 0.011 ----- -0.426 RESID 26 (G): 2.054 ----- -0.045 0.319 ----- 0.212 RESID 27 (V): 0.696 0.054 0.723 -0.597 0.553 -0.466 RESID 28 (G): 1.958 ----- -0.913 0.376 ----- 0.427 RESID 29 (I): -2.415 0.197 -0.549 -1.305 0.563 -0.584 RESID 30 (A): 5.590 -0.131 1.232 0.702 0.163 0.495 RESID 31 (S): -1.972 -0.130 1.136 -0.110 -0.513 -0.359 RESID 32 (L): 0.670 0.132 0.655 0.141 0.435 0.263 RESID 33 (Q): -0.490 -0.183 -1.025 -0.594 -0.794 1.021 RESID 34 (R): -0.286 0.187 0.373 0.239 0.454 -0.133 RESID 35 (Y): 3.985 -0.118 0.072 0.164 -0.289 0.595 RESID 36 (S): -0.095 -0.011 -0.508 -0.168 -0.076 -0.423 RESID 37 (D): 0.354 -0.299 -0.942 -0.126 -1.127 0.123 RESID 38 (T): -0.199 0.266 0.129 -1.583 -0.082 -0.101 RESID 39 (K): 3.644 0.105 -0.009 0.016 -0.671 0.330 RESID 40 (D): 1.773 0.234 -0.442 0.499 1.109 0.354 RESID 41 (G): 0.816 ----- -0.917 1.660 ----- -0.772 RESID 42 (Y): -3.890 -0.490 0.023 1.570 0.422 -0.406 RESID 43 (E): -3.036 0.368 -1.020 -0.893 -0.390 0.101 RESID 44 (F): -4.357 -0.290 -0.378 -0.205 -1.054 0.161 RESID 45 (L): -1.730 0.391 -1.939 -1.042 1.243 0.459 RESID 46 (Y): -6.180 0.046 -0.961 0.216 -0.199 0.515 RESID 47 (P): ----- -0.142 -0.378 1.293 -1.234 ----- RESID 48 (N): 1.076 -0.169 -0.260 1.359 0.565 0.333 RESID 49 (G): 4.538 ----- 0.662 0.074 ----- -0.007 RESID 50 (W): 1.116 0.002 -1.096 0.948 -0.103 0.400 RESID 51 (I): -2.456 0.141 0.610 -0.569 1.063 0.460 RESID 52 (G): 0.413 ----- 0.148 1.696 ----- 0.454 RESID 53 (V): -2.392 0.012 -0.461 -0.614 0.240 -0.899 RESID 54 (D): -1.048 -0.097 0.888 -0.104 -0.248 -0.136 RESID 55 (V): 2.758 -0.137 1.155 0.835 -0.822 -0.173 RESID 56 (K): 1.462 -0.189 -0.101 1.095 -0.242 0.088 RESID 57 (G): -0.963 ----- 0.194 0.580 ----- -0.289 RESID 58 (A): 0.166 -0.004 0.295 1.186 -0.240 0.317 RESID 59 (S): -1.597 0.364 -1.135 -1.053 0.770 -0.149 RESID 60 (P): ----- 0.150 0.090 -0.173 -0.290 ----- RESID 61 (G): 1.825 ----- -0.086 0.721 ----- 0.215 RESID 62 (V): -1.295 0.434 0.026 -1.701 -0.011 -0.162 RESID 63 (D): 1.401 0.103 0.727 1.226 0.489 0.603 RESID 64 (V): -2.867 0.059 -1.140 0.157 -0.113 -0.187 RESID 65 (V): 1.899 0.657 1.248 -0.090 2.830 0.260 RESID 66 (F): -3.723 0.155 -0.380 0.247 2.188 -0.948 RESID 67 (R): -4.473 0.078 -0.247 -0.701 0.254 0.599 RESID 68 (D): -1.176 -0.445 0.367 1.590 0.983 -0.789 RESID 69 (L): -2.915 -0.093 -0.508 0.091 0.692 0.335 RESID 70 (I): 1.484 0.144 0.088 -1.519 1.133 0.410 RESID 71 (E): 4.571 -0.136 -0.402 -0.732 -1.217 0.564 RESID 72 (R): -4.105 -0.209 0.382 -0.032 0.301 -0.659 RESID 73 (D): -1.095 -0.081 -2.555 -0.744 0.003 -0.054 RESID 74 (E): 5.982 0.880 -0.857 1.185 1.046 0.159 RESID 75 (N): 1.494 0.086 -1.102 -0.002 0.877 0.195 RESID 76 (L): -5.426 0.316 0.197 -0.668 0.330 0.776 RESID 77 (S): -4.760 0.438 0.053 -0.192 1.162 -0.315 RESID 78 (V): 1.907 0.004 0.662 1.270 -0.625 -0.152 RESID 79 (I): 3.433 0.014 0.960 0.126 0.788 1.328 RESID 80 (I): 2.727 -0.058 0.469 2.078 1.150 0.148 RESID 81 (S): 0.988 0.015 0.634 -0.559 -0.726 0.502 RESID 82 (E): -0.152 -0.073 0.641 1.869 -0.828 0.093 RESID 83 (I): 0.326 -0.001 -0.853 0.623 1.357 -0.099 RESID 84 (P): ----- -0.118 0.265 0.545 -0.468 ----- RESID 85 (S): -1.913 -0.004 -1.238 0.028 0.221 -0.083 RESID 86 (D): 0.118 0.001 -0.219 -1.617 -0.985 0.176 RESID 87 (K): 2.307 0.089 1.016 -0.514 -1.834 0.224 RESID 88 (T): -0.428 0.026 -0.294 0.671 0.029 0.543 RESID 89 (L): -1.142 -0.069 0.162 -0.422 0.716 -0.584 RESID 90 (T): -2.603 0.199 1.023 -1.301 0.054 -0.045 RESID 91 (D): 0.338 0.058 -0.930 -0.211 0.968 -0.372 RESID 92 (L): 0.388 0.218 0.438 -0.867 -1.442 0.015 RESID 93 (G): 4.939 ----- 1.979 -0.622 ----- 0.367 RESID 94 (T): 1.892 -0.343 -1.512 1.554 -0.736 0.633 RESID 95 (A): -0.937 -0.624 -0.189 0.126 -1.060 -0.105 RESID 96 (T): -4.365 -0.505 -1.282 -0.012 -0.148 -0.013 RESID 97 (D): 0.254 -0.202 0.958 0.656 -0.211 -0.644 RESID 98 (V): 1.615 -0.312 0.288 0.036 -0.020 -0.337 RESID 99 (G): 0.780 ----- -1.013 1.616 ----- 0.742 RESID 100 (Y): -0.455 0.043 0.910 0.236 -1.046 1.002 RESID 101 (R): 1.976 0.099 0.175 -0.232 -0.428 -0.171 RESID 102 (F): -0.607 0.156 0.643 -1.059 -0.869 -0.120 RESID 103 (M): -0.113 0.030 -0.278 -0.245 2.467 0.560 RESID 104 (K): -1.311 0.068 -1.104 -0.365 -0.654 -0.219 RESID 105 (T): -1.296 -0.043 0.452 -0.520 0.369 -0.115 RESID 106 (V): 1.821 -0.034 0.832 0.233 0.218 -0.231 RESID 107 (N): 1.665 0.098 1.146 0.913 0.267 0.150 RESID 108 (D): 0.720 0.140 0.496 -0.543 -0.378 0.462 RESID 109 (A): 2.693 -0.066 0.036 -0.008 -1.208 0.106 RESID 110 (S): 0.507 0.198 -0.972 -0.051 0.364 0.176 RESID 111 (Q): -1.180 0.281 -0.474 -1.029 0.385 0.025 RESID 112 (G): -1.520 ----- -0.574 0.121 ----- 0.029 RESID 113 (D): -0.630 -0.180 -0.517 0.354 -1.245 0.048 RESID 114 (R): -0.882 0.147 0.103 0.282 0.551 -0.033 RESID 115 (Q): 1.923 -0.118 -0.550 -0.029 -1.806 0.118 RESID 116 (A): 5.444 0.151 0.064 0.293 0.502 1.381 RESID 117 (E): -0.212 -0.064 -0.614 -0.176 0.268 0.646 RESID 118 (L): -1.227 -0.124 -0.290 0.774 0.523 0.018 RESID 119 (I): 0.485 0.265 -0.633 -1.198 0.471 0.491 RESID 120 (N): 0.244 0.163 -0.694 1.262 2.510 0.028 RESID 121 (A): 4.399 0.417 -0.596 -0.470 1.310 -0.318 RESID 122 (E): 1.142 0.138 -0.432 0.245 -0.087 0.327 RESID 123 (A): 0.887 0.104 -0.117 0.385 1.030 0.443 RESID 124 (R): 0.800 0.038 -1.606 0.497 -1.071 0.181 RESID 125 (D): 0.023 -0.513 0.597 -0.088 0.831 -0.039 RESID 126 (E): 0.902 0.029 -0.367 -0.490 -3.239 -0.178 RESID 127 (D): 2.804 -0.023 -1.096 0.375 0.124 -0.147 RESID 128 (G): 3.241 ----- -0.648 0.061 ----- 0.288 RESID 129 (Q): 3.566 -0.128 -0.354 -0.641 -1.463 -0.248 RESID 130 (V): 6.812 0.050 0.889 0.951 -0.073 -0.274 RESID 131 (Y): 1.779 0.048 0.451 0.304 1.048 -0.323 RESID 132 (Y): -2.875 0.688 -0.184 -1.775 -0.468 0.034 RESID 133 (T): -1.622 0.864 1.536 -0.564 -0.522 0.008 RESID 134 (L): -0.692 0.481 -0.049 -1.047 -0.135 0.775 RESID 135 (E): -2.695 0.922 0.641 -0.940 -0.040 0.717 RESID 136 (Y): 2.642 -0.275 -2.384 0.078 0.321 0.435 RESID 137 (R): -1.683 0.672 -0.345 -1.171 -1.114 0.058 RESID 138 (V): -0.708 -0.147 -0.378 0.807 0.080 -0.149 RESID 139 (L): 4.723 -0.155 2.081 0.891 -1.653 0.471 RESID 140 (V): -0.725 -0.055 0.601 1.836 -1.664 0.010 RESID 141 (G): 0.032 ----- 0.076 0.208 ----- 0.537 RESID 142 (D): -0.245 -0.123 0.491 0.776 0.191 0.276 RESID 143 (N): -0.389 -0.090 0.235 -0.026 -1.006 -0.443 RESID 144 (V): 1.435 0.250 0.206 -0.630 ----- 0.319 RESID 145 (E): 1.704 0.223 0.509 -0.084 1.374 0.429 RESID 146 (R): 0.361 0.453 -1.598 -0.896 1.314 -0.045 RESID 147 (H): 7.727 0.140 -0.790 -1.674 0.617 0.864 RESID 148 (D): 1.438 1.141 0.884 -0.773 -1.552 0.833 RESID 149 (L): -1.987 0.474 0.056 0.731 1.502 0.565 RESID 150 (A): 0.164 0.536 0.701 -0.918 -0.621 0.804 RESID 151 (S): -0.748 0.251 -0.163 0.615 0.344 0.941 RESID 152 (V): -1.866 0.575 0.839 -0.629 2.338 0.258 RESID 153 (T): -3.716 -0.122 -2.091 -0.037 -3.643 -0.197 RESID 154 (T): -7.440 0.613 -0.451 -1.676 1.441 -0.547 RESID 155 (N): -6.429 0.257 0.411 0.987 2.049 -0.074 RESID 156 (R): -0.939 -0.038 0.510 0.008 -1.009 0.659 RESID 157 (G): 2.026 ----- -0.433 0.684 ----- 0.430 RESID 158 (K): -2.263 0.069 -0.561 -0.237 0.672 0.071 RESID 159 (L): -1.727 0.100 -0.161 -0.318 0.710 -0.150 RESID 160 (I): 1.094 0.162 -1.575 2.512 2.321 -0.348 RESID 161 (T): -1.782 -0.481 -1.558 0.679 -1.127 0.491 RESID 162 (F): 3.617 0.119 -0.222 -1.428 -1.389 0.340 RESID 163 (D): -0.528 -0.415 0.346 0.930 0.166 0.580 RESID 164 (L): 4.737 -0.194 -1.159 -0.167 -2.038 -0.074 RESID 165 (S): -1.951 0.020 0.167 -0.802 2.208 0.502 RESID 166 (T): -3.391 0.436 0.508 -1.253 -4.289 0.527 RESID 167 (A): -0.175 0.333 0.737 -1.340 0.824 -0.658 RESID 168 (E): 1.551 0.451 0.715 -0.291 -0.888 -0.623 RESID 169 (D): -6.697 0.019 -0.552 -0.688 -0.137 -0.279 RESID 170 (R): -0.487 -0.109 -0.686 -1.025 1.286 -0.438 RESID 171 (W): -1.014 -0.623 -0.989 -0.615 0.077 -0.606 RESID 172 (D): -2.280 -0.409 0.093 -0.132 -0.614 0.619 RESID 173 (T): 0.666 -0.143 -0.024 -0.062 -0.037 0.121 RESID 174 (V): 0.800 -0.074 0.861 1.225 3.094 -0.570 RESID 175 (K): 3.147 -0.839 -0.792 0.630 -1.446 0.427 RESID 176 (S): -0.073 -0.378 0.844 1.394 -0.154 0.129 RESID 177 (L): 2.327 0.320 0.573 -0.335 -0.169 0.359 RESID 178 (F): 1.905 0.246 -0.634 -2.701 -1.882 2.313 RESID 179 (D): 0.592 -0.156 -0.010 0.252 0.776 0.812 RESID 180 (T): 0.239 -0.215 0.088 0.380 -0.259 -0.488 RESID 181 (V): 1.626 -0.115 2.581 0.260 0.023 0.363 RESID 182 (A): 2.935 -0.023 1.304 1.136 -0.953 0.996 RESID 183 (S): 0.455 -0.187 -2.358 0.976 -0.634 -0.071 RESID 184 (S): 0.150 -0.007 -1.488 -0.738 -0.002 0.030 RESID 185 (F): 2.700 0.586 -0.234 -0.667 -0.344 -0.327 RESID 186 (H): 4.382 0.707 -0.432 -0.771 -2.151 0.151 RESID 187 (V): -4.289 -0.122 0.187 -0.755 -1.405 -0.059 DATA CS_STAT_INFO N RMS: 2.638 ppm Count: 164 Average Difference: -0.110 +/- 2.644 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 183 Average Difference: -0.071 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.863 ppm Count: 168 Average Difference: 0.098 +/- 0.860 ppm DATA CS_STAT_INFO CA RMS: 0.876 ppm Count: 168 Average Difference: -0.011 +/- 0.879 ppm DATA CS_STAT_INFO CB RMS: 1.145 ppm Count: 152 Average Difference: 0.026 +/- 1.149 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 164 Average Difference: -0.132 +/- 0.469 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 20 (P): HA 4.472 4.472 4.525 -0.053 RESID 20 (P): C 177.006 177.006 176.368 0.638 RESID 20 (P): CA 63.040 63.040 62.398 0.643 RESID 20 (P): CB 32.064 32.064 33.173 -1.109 RESID 21 (L): N 122.423 122.423 121.862 0.561 RESID 21 (L): HA 4.341 4.341 4.568 -0.227 RESID 21 (L): C 177.928 177.928 177.068 0.860 RESID 21 (L): CA 55.318 55.318 55.061 0.257 RESID 21 (L): CB 42.266 42.266 42.709 -0.443 RESID 21 (L): H 8.551 8.551 8.253 0.298 RESID 22 (G): N 109.759 109.759 112.001 -2.242 RESID 22 (G): C 174.309 174.309 174.133 0.176 RESID 22 (G): CA 45.230 45.230 45.203 0.027 RESID 22 (G): H 8.423 8.423 8.455 -0.032 RESID 23 (S): N 115.538 115.538 115.425 0.113 RESID 23 (S): HA 4.488 4.488 4.534 -0.046 RESID 23 (S): C 174.841 174.841 174.968 -0.127 RESID 23 (S): CA 58.329 58.329 58.845 -0.516 RESID 23 (S): CB 63.957 63.957 63.871 0.086 RESID 23 (S): H 8.233 8.233 7.975 0.258 RESID 24 (C): N 120.699 120.699 118.920 1.779 RESID 24 (C): HA 4.542 4.542 4.493 0.049 RESID 24 (C): C 175.079 175.079 175.754 -0.675 RESID 24 (C): CA 58.717 58.717 58.622 0.095 RESID 24 (C): CB 27.969 27.969 29.504 -1.535 RESID 24 (C): H 8.493 8.493 8.477 0.016 RESID 25 (G): N 110.895 110.895 111.151 -0.256 RESID 25 (G): C 174.402 174.402 174.295 0.107 RESID 25 (G): CA 45.478 45.478 44.741 0.737 RESID 25 (G): H 8.449 8.449 8.005 0.444 RESID 26 (G): N 108.733 108.733 107.407 1.326 RESID 26 (G): C 174.113 174.113 173.402 0.711 RESID 26 (G): CA 45.180 45.180 44.518 0.662 RESID 26 (G): H 8.236 8.236 8.094 0.142 RESID 27 (V): N 118.903 118.903 117.687 1.216 RESID 27 (V): HA 4.124 4.124 4.500 -0.376 RESID 27 (V): C 176.630 176.630 175.621 1.009 RESID 27 (V): CA 62.385 62.385 61.267 1.117 RESID 27 (V): CB 32.521 32.521 33.339 -0.818 RESID 27 (V): H 8.019 8.019 8.324 -0.305 RESID 28 (G): N 112.317 112.317 110.233 2.084 RESID 28 (G): C 174.378 174.378 175.573 -1.195 RESID 28 (G): CA 45.346 45.346 44.003 1.343 RESID 28 (G): H 8.483 8.483 8.361 0.122 RESID 29 (I): N 119.788 119.788 120.886 -1.098 RESID 29 (I): HA 4.081 4.081 4.064 0.017 RESID 29 (I): C 176.168 176.168 175.053 1.115 RESID 29 (I): CA 61.412 61.412 60.304 1.108 RESID 29 (I): CB 38.557 38.557 34.552 4.005 RESID 29 (I): H 7.948 7.948 8.398 -0.450 RESID 30 (A): N 126.009 126.009 125.675 0.334 RESID 30 (A): HA 4.288 4.288 4.543 -0.255 RESID 30 (A): C 177.504 177.504 175.423 2.081 RESID 30 (A): CA 52.865 52.865 51.369 1.496 RESID 30 (A): CB 18.966 18.966 21.715 -2.749 RESID 30 (A): H 8.247 8.247 7.793 0.454 RESID 31 (S): N 113.949 113.949 115.672 -1.723 RESID 31 (S): HA 4.392 4.392 4.513 -0.121 RESID 31 (S): C 173.644 173.644 173.777 -0.133 RESID 31 (S): CA 58.329 58.329 57.988 0.341 RESID 31 (S): CB 63.609 63.609 63.781 -0.171 RESID 31 (S): H 8.045 8.045 8.344 -0.299 RESID 32 (L): N 122.240 122.240 125.781 -3.541 RESID 32 (L): HA 4.545 4.545 4.315 0.230 RESID 32 (L): C 176.001 176.001 176.332 -0.331 RESID 32 (L): CA 53.877 53.877 53.903 -0.026 RESID 32 (L): CB 44.245 44.245 43.403 0.842 RESID 32 (L): H 7.749 7.749 8.517 -0.768 RESID 33 (Q): N 120.685 120.685 121.425 -0.740 RESID 33 (Q): HA 4.382 4.382 4.685 -0.303 RESID 33 (Q): C 172.944 172.944 173.522 -0.578 RESID 33 (Q): CA 53.461 53.461 53.831 -0.370 RESID 33 (Q): CB 30.743 30.743 32.116 -1.373 RESID 33 (Q): H 8.780 8.780 8.137 0.643 RESID 34 (R): N 120.341 120.341 118.347 1.994 RESID 34 (R): HA 4.904 4.904 4.863 0.041 RESID 34 (R): C 175.846 175.846 174.693 1.153 RESID 34 (R): CA 55.701 55.701 54.752 0.949 RESID 34 (R): CB 32.742 32.742 32.805 -0.063 RESID 34 (R): H 8.274 8.274 8.420 -0.146 RESID 35 (Y): N 128.733 128.733 125.744 2.989 RESID 35 (Y): HA 4.558 4.558 4.715 -0.157 RESID 35 (Y): C 173.307 173.307 173.349 -0.042 RESID 35 (Y): CA 57.733 57.733 56.960 0.773 RESID 35 (Y): CB 41.583 41.583 41.254 0.329 RESID 35 (Y): H 9.104 9.104 8.408 0.696 RESID 36 (S): N 119.150 119.150 121.716 -2.566 RESID 36 (S): HA 4.786 4.786 4.899 -0.113 RESID 36 (S): C 172.002 172.002 172.375 -0.373 RESID 36 (S): CA 56.341 56.341 56.731 -0.390 RESID 36 (S): CB 65.327 65.327 66.372 -1.045 RESID 36 (S): H 7.398 7.398 7.939 -0.541 RESID 37 (D): N 124.935 124.935 121.874 3.061 RESID 37 (D): HA 4.671 4.671 4.981 -0.310 RESID 37 (D): C 176.089 176.089 176.682 -0.593 RESID 37 (D): CA 52.809 52.809 53.501 -0.692 RESID 37 (D): CB 42.465 42.465 43.995 -1.530 RESID 37 (D): H 8.607 8.607 8.400 0.207 RESID 38 (T): N 117.032 117.032 114.985 2.047 RESID 38 (T): HA 4.316 4.316 4.180 0.136 RESID 38 (T): C 175.794 175.794 175.937 -0.143 RESID 38 (T): CA 63.123 63.123 64.201 -1.078 RESID 38 (T): CB 68.905 68.905 69.212 -0.307 RESID 38 (T): H 8.470 8.470 8.550 -0.080 RESID 39 (K): N 124.893 124.893 120.917 3.976 RESID 39 (K): HA 4.189 4.189 4.046 0.143 RESID 39 (K): C 177.678 177.678 177.415 0.263 RESID 39 (K): CA 58.795 58.795 58.850 -0.055 RESID 39 (K): CB 31.668 31.668 32.450 -0.782 RESID 39 (K): H 8.201 8.201 7.907 0.294 RESID 40 (D): N 118.183 118.183 116.119 2.064 RESID 40 (D): HA 4.821 4.821 4.535 0.286 RESID 40 (D): C 176.752 176.752 176.968 -0.216 RESID 40 (D): CA 54.879 54.879 53.582 1.297 RESID 40 (D): CB 41.869 41.869 40.993 0.876 RESID 40 (D): H 8.480 8.480 8.414 0.066 RESID 41 (G): N 108.978 108.978 108.177 0.801 RESID 41 (G): C 172.396 172.396 172.924 -0.528 RESID 41 (G): CA 47.116 47.116 45.451 1.665 RESID 41 (G): H 7.421 7.421 8.065 -0.644 RESID 42 (Y): N 112.046 112.046 116.032 -3.986 RESID 42 (Y): HA 5.394 5.394 5.896 -0.502 RESID 42 (Y): C 173.028 173.028 173.089 -0.061 RESID 42 (Y): CA 55.832 55.832 54.213 1.619 RESID 42 (Y): CB 41.854 41.854 41.410 0.444 RESID 42 (Y): H 7.506 7.506 7.832 -0.326 RESID 43 (E): N 117.470 117.470 120.770 -3.300 RESID 43 (E): HA 5.468 5.468 5.300 0.168 RESID 43 (E): C 173.311 173.311 174.639 -1.328 RESID 43 (E): CA 54.231 54.231 54.786 -0.555 RESID 43 (E): CB 33.625 33.625 33.903 -0.278 RESID 43 (E): H 8.934 8.934 8.918 0.016 RESID 44 (F): N 112.795 112.795 117.474 -4.679 RESID 44 (F): HA 4.842 4.842 5.165 -0.323 RESID 44 (F): C 172.776 172.776 172.985 -0.209 RESID 44 (F): CA 56.616 56.616 56.991 -0.375 RESID 44 (F): CB 40.449 40.449 41.591 -1.142 RESID 44 (F): H 8.532 8.532 8.490 0.042 RESID 45 (L): N 119.784 119.784 122.239 -2.455 RESID 45 (L): HA 5.520 5.520 5.139 0.381 RESID 45 (L): C 174.965 174.965 176.265 -1.300 RESID 45 (L): CA 52.774 52.774 54.205 -1.431 RESID 45 (L): CB 44.650 44.650 43.569 1.081 RESID 45 (L): H 9.241 9.241 8.893 0.348 RESID 46 (Y): N 113.008 113.008 119.321 -6.313 RESID 46 (Y): HA 4.913 4.913 4.813 0.100 RESID 46 (Y): C 171.354 171.354 172.104 -0.750 RESID 46 (Y): CA 54.757 54.757 54.364 0.393 RESID 46 (Y): CB 38.147 38.147 39.285 -1.138 RESID 46 (Y): H 8.951 8.951 8.321 0.630 RESID 47 (P): HA 4.007 4.007 4.044 -0.037 RESID 47 (P): C 176.165 176.165 176.156 0.009 RESID 47 (P): CA 63.318 63.318 62.144 1.174 RESID 47 (P): CB 31.340 31.340 32.470 -1.130 RESID 48 (N): N 119.923 119.923 119.294 0.629 RESID 48 (N): HA 4.263 4.263 4.281 -0.018 RESID 48 (N): C 176.347 176.347 176.392 -0.045 RESID 48 (N): CA 55.201 55.201 53.660 1.541 RESID 48 (N): CB 38.588 38.588 37.995 0.593 RESID 48 (N): H 8.163 8.163 7.774 0.389 RESID 49 (G): N 111.442 111.442 106.644 4.798 RESID 49 (G): C 174.985 174.985 174.370 0.615 RESID 49 (G): CA 45.392 45.392 45.272 0.120 RESID 49 (G): H 8.702 8.702 8.631 0.071 RESID 50 (W): N 122.100 122.100 120.495 1.605 RESID 50 (W): HA 5.342 5.342 5.128 0.214 RESID 50 (W): C 176.370 176.370 177.384 -1.014 RESID 50 (W): CA 57.293 57.293 56.248 1.045 RESID 50 (W): CB 30.104 30.104 30.151 -0.047 RESID 50 (W): H 8.008 8.008 7.725 0.283 RESID 51 (I): N 117.163 117.163 119.343 -2.180 RESID 51 (I): HA 4.955 4.955 4.821 0.134 RESID 51 (I): C 175.549 175.549 174.838 0.711 RESID 51 (I): CA 59.228 59.228 59.846 -0.618 RESID 51 (I): CB 42.089 42.089 41.289 0.800 RESID 51 (I): H 9.249 9.249 8.465 0.784 RESID 52 (G): N 111.812 111.812 110.819 0.993 RESID 52 (G): C 173.956 173.956 173.740 0.216 RESID 52 (G): CA 45.404 45.404 43.876 1.528 RESID 52 (G): H 8.787 8.787 8.304 0.483 RESID 53 (V): N 122.174 122.174 125.154 -2.980 RESID 53 (V): HA 4.144 4.144 4.165 -0.021 RESID 53 (V): C 174.921 174.921 175.340 -0.419 RESID 53 (V): CA 60.657 60.657 60.884 -0.227 RESID 53 (V): CB 34.040 34.040 33.766 0.274 RESID 53 (V): H 7.763 7.763 8.727 -0.964 RESID 54 (D): N 125.424 125.424 127.797 -2.373 RESID 54 (D): HA 4.589 4.589 4.651 -0.062 RESID 54 (D): C 176.890 176.890 175.825 1.065 RESID 54 (D): CA 54.450 54.450 54.528 -0.078 RESID 54 (D): CB 41.173 41.173 41.431 -0.258 RESID 54 (D): H 8.425 8.425 8.577 -0.152 RESID 55 (V): N 120.335 120.335 118.707 1.628 RESID 55 (V): HA 4.168 4.168 4.371 -0.203 RESID 55 (V): C 176.785 176.785 175.186 1.599 RESID 55 (V): CA 61.919 61.919 61.451 0.468 RESID 55 (V): CB 31.790 31.790 32.620 -0.830 RESID 55 (V): H 8.215 8.215 8.266 -0.051 RESID 56 (K): N 124.881 124.881 122.907 1.974 RESID 56 (K): HA 4.202 4.202 4.292 -0.090 RESID 56 (K): C 177.828 177.828 177.961 -0.133 RESID 56 (K): CA 58.003 58.003 57.566 0.437 RESID 56 (K): CB 31.637 31.637 32.411 -0.774 RESID 56 (K): H 8.331 8.331 8.144 0.187 RESID 57 (G): N 111.152 111.152 112.513 -1.361 RESID 57 (G): C 174.253 174.253 174.075 0.178 RESID 57 (G): CA 45.360 45.360 44.855 0.505 RESID 57 (G): H 8.651 8.651 9.036 -0.385 RESID 58 (A): N 123.085 123.085 123.095 -0.010 RESID 58 (A): HA 4.383 4.383 4.457 -0.074 RESID 58 (A): C 177.125 177.125 176.456 0.669 RESID 58 (A): CA 52.354 52.354 51.133 1.221 RESID 58 (A): CB 19.617 19.617 19.916 -0.299 RESID 58 (A): H 7.839 7.839 7.525 0.314 RESID 59 (S): N 115.088 115.088 115.215 -0.127 RESID 59 (S): HA 4.688 4.688 4.328 0.360 RESID 59 (S): C 171.885 171.885 173.069 -1.184 RESID 59 (S): CA 56.951 56.951 57.322 -0.371 RESID 59 (S): CB 63.123 63.123 62.477 0.646 RESID 59 (S): H 8.186 8.186 8.284 -0.098 RESID 60 (P): HA 4.349 4.349 4.077 0.272 RESID 60 (P): C 177.660 177.660 177.571 0.089 RESID 60 (P): CA 64.225 64.225 64.479 -0.254 RESID 60 (P): CB 31.541 31.541 31.152 0.389 RESID 61 (G): N 111.997 111.997 111.210 0.787 RESID 61 (G): C 174.070 174.070 173.931 0.139 RESID 61 (G): CA 45.614 45.614 44.846 0.768 RESID 61 (G): H 8.730 8.730 8.600 0.130 RESID 62 (V): N 120.539 120.539 123.340 -2.801 RESID 62 (V): HA 4.277 4.277 3.781 0.496 RESID 62 (V): C 175.277 175.277 174.637 0.640 RESID 62 (V): CA 62.927 62.927 64.309 -1.382 RESID 62 (V): CB 31.555 31.555 30.977 0.578 RESID 62 (V): H 7.573 7.573 7.891 -0.318 RESID 63 (D): N 128.619 128.619 126.555 2.064 RESID 63 (D): HA 4.907 4.907 4.871 0.036 RESID 63 (D): C 176.177 176.177 175.560 0.617 RESID 63 (D): CA 55.855 55.855 55.284 0.571 RESID 63 (D): CB 44.275 44.275 43.756 0.519 RESID 63 (D): H 9.084 9.084 8.034 1.050 RESID 64 (V): N 115.687 115.687 118.702 -3.015 RESID 64 (V): HA 4.310 4.310 4.287 0.023 RESID 64 (V): C 172.853 172.853 173.884 -1.031 RESID 64 (V): CA 61.171 61.171 61.066 0.105 RESID 64 (V): CB 35.908 35.908 35.258 0.651 RESID 64 (V): H 7.314 7.314 7.403 -0.089 RESID 65 (V): N 124.933 124.933 124.155 0.778 RESID 65 (V): HA 5.056 5.056 4.408 0.648 RESID 65 (V): C 175.266 175.266 174.156 1.110 RESID 65 (V): CA 61.082 61.082 61.145 -0.063 RESID 65 (V): CB 36.667 36.667 34.966 1.701 RESID 65 (V): H 8.146 8.146 7.959 0.187 RESID 66 (F): N 122.916 122.916 125.965 -3.049 RESID 66 (F): HA 5.491 5.491 5.482 0.009 RESID 66 (F): C 174.371 174.371 174.340 0.031 RESID 66 (F): CA 56.529 56.529 56.276 0.253 RESID 66 (F): CB 44.159 44.159 42.441 1.718 RESID 66 (F): H 8.469 8.469 9.076 -0.607 RESID 67 (R): N 116.381 116.381 121.974 -5.593 RESID 67 (R): HA 4.505 4.505 4.593 -0.088 RESID 67 (R): C 173.455 173.455 173.917 -0.462 RESID 67 (R): CA 53.834 53.834 54.675 -0.841 RESID 67 (R): CB 34.898 34.898 34.454 0.444 RESID 67 (R): H 9.271 9.271 8.736 0.535 RESID 68 (D): N 121.066 121.066 127.034 -5.968 RESID 68 (D): HA 4.051 4.051 4.752 -0.701 RESID 68 (D): C 176.670 176.670 176.350 0.320 RESID 68 (D): CA 54.616 54.616 53.841 0.775 RESID 68 (D): CB 42.901 42.901 41.112 1.789 RESID 68 (D): H 7.165 7.165 8.376 -1.211 RESID 69 (L): N 124.078 124.078 123.939 0.139 RESID 69 (L): HA 4.025 4.025 4.054 -0.029 RESID 69 (L): C 177.463 177.463 178.122 -0.659 RESID 69 (L): CA 57.408 57.408 57.371 0.037 RESID 69 (L): CB 43.149 43.149 42.044 1.105 RESID 69 (L): H 8.314 8.314 8.174 0.140 RESID 70 (I): N 118.341 118.341 115.841 2.500 RESID 70 (I): HA 4.073 4.073 3.953 0.120 RESID 70 (I): C 177.093 177.093 176.467 0.626 RESID 70 (I): CA 61.858 61.858 62.800 -0.942 RESID 70 (I): CB 38.620 38.620 37.483 1.137 RESID 70 (I): H 8.178 8.178 8.075 0.103 RESID 71 (E): N 122.254 122.254 117.849 4.405 RESID 71 (E): HA 4.384 4.384 4.557 -0.173 RESID 71 (E): C 176.084 176.084 175.720 0.364 RESID 71 (E): CA 54.808 54.808 55.142 -0.334 RESID 71 (E): CB 28.758 28.758 29.960 -1.202 RESID 71 (E): H 8.974 8.974 8.100 0.874 RESID 72 (R): N 121.414 121.414 123.719 -2.305 RESID 72 (R): HA 3.982 3.982 4.090 -0.108 RESID 72 (R): C 176.478 176.478 177.299 -0.821 RESID 72 (R): CA 58.240 58.240 58.586 -0.346 RESID 72 (R): CB 29.964 29.964 30.313 -0.349 RESID 72 (R): H 8.052 8.052 8.550 -0.498 RESID 73 (D): N 117.425 117.425 118.142 -0.717 RESID 73 (D): HA 4.451 4.451 4.369 0.082 RESID 73 (D): C 173.783 173.783 175.904 -2.121 RESID 73 (D): CA 55.074 55.074 55.997 -0.923 RESID 73 (D): CB 40.742 40.742 40.023 0.720 RESID 73 (D): H 8.455 8.455 8.532 -0.077 RESID 74 (E): N 124.050 124.050 120.693 3.357 RESID 74 (E): HA 5.499 5.499 4.532 0.967 RESID 74 (E): C 174.110 174.110 175.004 -0.894 RESID 74 (E): CA 56.478 56.478 56.216 0.262 RESID 74 (E): CB 32.446 32.446 30.446 2.000 RESID 74 (E): H 7.773 7.773 8.219 -0.446 RESID 75 (N): N 119.794 119.794 123.764 -3.970 RESID 75 (N): HA 4.763 4.763 4.916 -0.153 RESID 75 (N): C 171.893 171.893 173.037 -1.144 RESID 75 (N): CA 52.963 52.963 52.669 0.294 RESID 75 (N): CB 42.369 42.369 42.452 -0.083 RESID 75 (N): H 8.891 8.891 8.281 0.610 RESID 76 (L): N 116.438 116.438 124.261 -7.823 RESID 76 (L): HA 5.341 5.341 5.163 0.178 RESID 76 (L): C 174.630 174.630 174.606 0.024 RESID 76 (L): CA 52.828 52.828 53.590 -0.762 RESID 76 (L): CB 45.879 45.879 45.960 -0.081 RESID 76 (L): H 9.166 9.166 8.413 0.753 RESID 77 (S): N 114.543 114.543 120.290 -5.747 RESID 77 (S): HA 5.432 5.432 4.950 0.482 RESID 77 (S): C 172.602 172.602 172.699 -0.097 RESID 77 (S): CA 56.593 56.593 57.767 -1.174 RESID 77 (S): CB 66.720 66.720 66.418 0.302 RESID 77 (S): H 8.352 8.352 8.966 -0.614 RESID 78 (V): N 122.017 122.017 122.897 -0.880 RESID 78 (V): HA 4.969 4.969 4.335 0.634 RESID 78 (V): C 174.861 174.861 174.425 0.436 RESID 78 (V): CA 61.184 61.184 61.097 0.087 RESID 78 (V): CB 33.312 33.312 34.194 -0.881 RESID 78 (V): H 8.306 8.306 8.824 -0.518 RESID 79 (I): N 128.458 128.458 127.509 0.949 RESID 79 (I): HA 4.721 4.721 4.588 0.133 RESID 79 (I): C 175.639 175.639 174.489 1.150 RESID 79 (I): CA 60.244 60.244 60.349 -0.105 RESID 79 (I): CB 41.286 41.286 39.523 1.763 RESID 79 (I): H 9.193 9.193 7.764 1.429 RESID 80 (I): N 129.957 129.957 127.597 2.360 RESID 80 (I): HA 5.042 5.042 4.928 0.114 RESID 80 (I): C 175.727 175.727 175.191 0.536 RESID 80 (I): CA 60.158 60.158 58.390 1.768 RESID 80 (I): CB 39.777 39.777 38.081 1.696 RESID 80 (I): H 9.140 9.140 7.971 1.169 RESID 81 (S): N 122.084 122.084 120.806 1.278 RESID 81 (S): HA 4.878 4.878 4.763 0.115 RESID 81 (S): C 172.933 172.933 172.371 0.562 RESID 81 (S): CA 56.689 56.689 57.092 -0.403 RESID 81 (S): CB 65.862 65.862 66.981 -1.119 RESID 81 (S): H 9.079 9.079 8.768 0.311 RESID 82 (E): N 121.983 121.983 121.906 0.077 RESID 82 (E): HA 4.592 4.592 4.733 -0.141 RESID 82 (E): C 176.501 176.501 175.983 0.518 RESID 82 (E): CA 56.841 56.841 54.462 2.379 RESID 82 (E): CB 30.510 30.510 30.602 -0.091 RESID 82 (E): H 8.664 8.664 8.448 0.216 RESID 83 (I): N 121.194 121.194 120.089 1.105 RESID 83 (I): HA 4.577 4.577 4.524 0.053 RESID 83 (I): C 173.233 173.233 174.546 -1.313 RESID 83 (I): CA 58.798 58.798 58.240 0.558 RESID 83 (I): CB 39.488 39.488 37.443 2.046 RESID 83 (I): H 8.271 8.271 7.852 0.419 RESID 84 (P): HA 4.451 4.451 4.519 -0.068 RESID 84 (P): C 177.697 177.697 177.352 0.345 RESID 84 (P): CA 63.197 63.197 62.498 0.699 RESID 84 (P): CB 32.065 32.065 32.498 -0.433 RESID 85 (S): N 116.018 116.018 118.411 -2.393 RESID 85 (S): HA 4.149 4.149 4.156 -0.007 RESID 85 (S): C 174.387 174.387 174.701 -0.314 RESID 85 (S): CA 60.348 60.348 60.483 -0.135 RESID 85 (S): CB 63.402 63.402 63.107 0.295 RESID 85 (S): H 8.465 8.465 8.616 -0.151 RESID 86 (D): N 118.568 118.568 120.977 -2.409 RESID 86 (D): HA 4.558 4.558 4.595 -0.037 RESID 86 (D): C 175.732 175.732 175.853 -0.121 RESID 86 (D): CA 53.810 53.810 55.267 -1.457 RESID 86 (D): CB 40.218 40.218 40.847 -0.629 RESID 86 (D): H 8.531 8.531 8.470 0.061 RESID 87 (K): N 119.225 119.225 117.079 2.146 RESID 87 (K): HA 4.682 4.682 4.624 0.058 RESID 87 (K): C 175.814 175.814 174.757 1.057 RESID 87 (K): CA 54.861 54.861 55.195 -0.334 RESID 87 (K): CB 33.706 33.706 36.045 -2.339 RESID 87 (K): H 7.653 7.653 7.515 0.138 RESID 88 (T): N 113.175 113.175 113.365 -0.190 RESID 88 (T): HA 4.529 4.529 4.544 -0.015 RESID 88 (T): C 175.278 175.278 175.615 -0.337 RESID 88 (T): CA 60.699 60.699 59.208 1.491 RESID 88 (T): CB 70.710 70.710 71.071 -0.361 RESID 88 (T): H 8.608 8.608 8.152 0.456 RESID 89 (L): N 121.978 121.978 122.700 -0.722 RESID 89 (L): HA 3.937 3.937 3.933 0.004 RESID 89 (L): C 177.698 177.698 177.826 -0.128 RESID 89 (L): CA 57.764 57.764 58.334 -0.570 RESID 89 (L): CB 42.495 42.495 41.809 0.685 RESID 89 (L): H 7.998 7.998 8.936 -0.938 RESID 90 (T): N 106.680 106.680 110.922 -4.242 RESID 90 (T): HA 4.221 4.221 4.128 0.093 RESID 90 (T): C 176.248 176.248 175.813 0.435 RESID 90 (T): CA 63.648 63.648 64.971 -1.323 RESID 90 (T): CB 68.620 68.620 68.434 0.186 RESID 90 (T): H 7.798 7.798 7.817 -0.019 RESID 91 (D): N 120.626 120.626 120.057 0.569 RESID 91 (D): HA 4.610 4.610 4.538 0.072 RESID 91 (D): C 177.133 177.133 177.819 -0.686 RESID 91 (D): CA 55.601 55.601 55.931 -0.330 RESID 91 (D): CB 41.673 41.673 40.569 1.104 RESID 91 (D): H 7.805 7.805 8.249 -0.444 RESID 92 (L): N 120.238 120.238 119.915 0.323 RESID 92 (L): HA 4.221 4.221 4.009 0.212 RESID 92 (L): C 176.907 176.907 176.597 0.310 RESID 92 (L): CA 55.643 55.643 56.608 -0.965 RESID 92 (L): CB 41.324 41.324 42.637 -1.313 RESID 92 (L): H 8.182 8.182 8.142 0.040 RESID 93 (G): N 105.772 105.772 101.647 4.125 RESID 93 (G): C 173.853 173.853 171.874 1.979 RESID 93 (G): CA 44.028 44.028 44.698 -0.670 RESID 93 (G): H 7.713 7.713 7.313 0.400 RESID 94 (T): N 111.354 111.354 109.846 1.508 RESID 94 (T): HA 4.426 4.426 4.840 -0.414 RESID 94 (T): C 174.396 174.396 175.903 -1.507 RESID 94 (T): CA 61.220 61.220 59.654 1.566 RESID 94 (T): CB 71.400 71.400 72.052 -0.652 RESID 94 (T): H 8.842 8.842 8.303 0.539 RESID 95 (A): N 122.586 122.586 123.659 -1.073 RESID 95 (A): HA 3.326 3.326 3.787 -0.461 RESID 95 (A): C 179.120 179.120 179.637 -0.517 RESID 95 (A): CA 55.624 55.624 55.448 0.176 RESID 95 (A): CB 16.979 16.979 17.586 -0.607 RESID 95 (A): H 8.861 8.861 8.959 -0.098 RESID 96 (T): N 110.298 110.298 114.621 -4.323 RESID 96 (T): HA 3.479 3.479 3.991 -0.512 RESID 96 (T): C 175.297 175.297 176.715 -1.418 RESID 96 (T): CA 66.314 66.314 66.788 -0.474 RESID 96 (T): CB 68.335 68.335 68.459 -0.124 RESID 96 (T): H 7.757 7.757 7.698 0.059 RESID 97 (D): N 122.829 122.829 122.760 0.069 RESID 97 (D): HA 4.412 4.412 4.619 -0.207 RESID 97 (D): C 179.693 179.693 178.783 0.910 RESID 97 (D): CA 57.994 57.994 57.283 0.711 RESID 97 (D): CB 40.531 40.531 40.777 -0.246 RESID 97 (D): H 7.448 7.448 8.087 -0.639 RESID 98 (V): N 121.175 121.175 119.359 1.816 RESID 98 (V): HA 3.482 3.482 3.714 -0.232 RESID 98 (V): C 178.667 178.667 178.199 0.468 RESID 98 (V): CA 66.557 66.557 66.242 0.315 RESID 98 (V): CB 31.508 31.508 31.783 -0.275 RESID 98 (V): H 8.390 8.390 8.781 -0.391 RESID 99 (G): N 108.920 108.920 107.888 1.032 RESID 99 (G): C 175.133 175.133 176.131 -0.998 RESID 99 (G): CA 49.050 49.050 47.236 1.814 RESID 99 (G): H 8.630 8.630 7.796 0.834 RESID 100 (Y): N 121.598 121.598 122.018 -0.420 RESID 100 (Y): HA 4.328 4.328 4.297 0.031 RESID 100 (Y): C 179.383 179.383 178.469 0.914 RESID 100 (Y): CA 61.739 61.739 61.418 0.321 RESID 100 (Y): CB 37.099 37.099 38.085 -0.986 RESID 100 (Y): H 8.880 8.880 8.038 0.842 RESID 101 (R): N 121.436 121.436 118.933 2.503 RESID 101 (R): HA 4.087 4.087 3.986 0.101 RESID 101 (R): C 178.906 178.906 178.673 0.233 RESID 101 (R): CA 59.547 59.547 59.068 0.479 RESID 101 (R): CB 29.623 29.623 29.503 0.120 RESID 101 (R): H 8.102 8.102 8.311 -0.209 RESID 102 (F): N 121.581 121.581 121.371 0.210 RESID 102 (F): HA 4.387 4.387 4.217 0.170 RESID 102 (F): C 177.731 177.731 176.927 0.804 RESID 102 (F): CA 60.006 60.006 61.695 -1.689 RESID 102 (F): CB 38.241 38.241 38.831 -0.590 RESID 102 (F): H 8.511 8.511 7.820 0.691 RESID 103 (M): N 117.909 117.909 118.906 -0.997 RESID 103 (M): HA 3.850 3.850 3.882 -0.032 RESID 103 (M): C 178.063 178.063 178.069 -0.006 RESID 103 (M): CA 57.352 57.352 57.541 -0.189 RESID 103 (M): CB 33.654 33.654 31.329 2.325 RESID 103 (M): H 8.350 8.350 7.660 0.690 RESID 104 (K): N 118.874 118.874 119.474 -0.600 RESID 104 (K): HA 4.004 4.004 3.912 0.092 RESID 104 (K): C 177.910 177.910 179.056 -1.146 RESID 104 (K): CA 59.448 59.448 59.822 -0.374 RESID 104 (K): CB 31.685 31.685 32.321 -0.636 RESID 104 (K): H 7.578 7.578 7.767 -0.189 RESID 105 (T): N 114.567 114.567 115.846 -1.279 RESID 105 (T): HA 3.949 3.949 3.966 -0.017 RESID 105 (T): C 176.912 176.912 176.517 0.395 RESID 105 (T): CA 66.108 66.108 66.666 -0.558 RESID 105 (T): CB 68.909 68.909 68.489 0.420 RESID 105 (T): H 7.667 7.667 7.795 -0.128 RESID 106 (V): N 122.160 122.160 120.192 1.968 RESID 106 (V): HA 3.491 3.491 3.511 -0.020 RESID 106 (V): C 178.950 178.950 178.168 0.782 RESID 106 (V): CA 65.824 65.824 65.616 0.208 RESID 106 (V): CB 31.509 31.509 31.362 0.147 RESID 106 (V): H 7.600 7.600 8.023 -0.423 RESID 107 (N): N 120.741 120.741 118.683 2.058 RESID 107 (N): HA 4.490 4.490 4.374 0.116 RESID 107 (N): C 178.483 178.483 176.856 1.627 RESID 107 (N): CA 55.942 55.942 55.501 0.441 RESID 107 (N): CB 37.890 37.890 37.734 0.156 RESID 107 (N): H 8.501 8.501 8.395 0.106 RESID 108 (D): N 121.211 121.211 120.174 1.037 RESID 108 (D): HA 4.480 4.480 4.348 0.132 RESID 108 (D): C 177.598 177.598 177.061 0.537 RESID 108 (D): CA 56.367 56.367 56.869 -0.502 RESID 108 (D): CB 40.242 40.242 40.657 -0.415 RESID 108 (D): H 8.824 8.824 8.248 0.576 RESID 109 (A): N 121.181 121.181 117.150 4.031 RESID 109 (A): HA 4.392 4.392 4.374 0.018 RESID 109 (A): C 177.936 177.936 177.566 0.370 RESID 109 (A): CA 52.692 52.692 52.504 0.188 RESID 109 (A): CB 18.889 18.889 20.449 -1.560 RESID 109 (A): H 7.507 7.507 7.411 0.096 RESID 110 (S): N 113.785 113.785 113.132 0.653 RESID 110 (S): HA 4.537 4.537 4.657 -0.120 RESID 110 (S): C 174.252 174.252 174.758 -0.506 RESID 110 (S): CA 58.565 58.565 57.818 0.747 RESID 110 (S): CB 64.795 64.795 64.210 0.585 RESID 110 (S): H 7.611 7.611 7.512 0.099 RESID 111 (Q): N 119.994 119.994 120.164 -0.170 RESID 111 (Q): HA 4.423 4.423 4.317 0.106 RESID 111 (Q): C 176.441 176.441 177.210 -0.769 RESID 111 (Q): CA 55.792 55.792 57.291 -1.499 RESID 111 (Q): CB 28.843 28.843 28.340 0.503 RESID 111 (Q): H 8.414 8.414 8.140 0.274 RESID 112 (G): N 107.948 107.948 111.167 -3.219 RESID 112 (G): C 174.406 174.406 174.951 -0.545 RESID 112 (G): CA 45.942 45.942 46.136 -0.194 RESID 112 (G): H 8.467 8.467 8.649 -0.182 RESID 113 (D): N 119.500 119.500 117.884 1.616 RESID 113 (D): HA 4.556 4.556 4.595 -0.039 RESID 113 (D): C 175.438 175.438 175.950 -0.512 RESID 113 (D): CA 54.680 54.680 54.282 0.398 RESID 113 (D): CB 40.194 40.194 40.778 -0.584 RESID 113 (D): H 8.423 8.423 8.219 0.204 RESID 114 (R): N 118.992 118.992 121.559 -2.567 RESID 114 (R): HA 5.061 5.061 4.276 0.785 RESID 114 (R): C 175.699 175.699 174.494 1.205 RESID 114 (R): CA 55.043 55.043 56.408 -1.365 RESID 114 (R): CB 32.640 32.640 31.016 1.624 RESID 114 (R): H 7.507 7.507 7.675 -0.168 RESID 115 (Q): N 121.149 121.149 123.929 -2.780 RESID 115 (Q): HA 4.669 4.669 4.671 -0.002 RESID 115 (Q): C 173.696 173.696 174.006 -0.310 RESID 115 (Q): CA 54.557 54.557 54.382 0.175 RESID 115 (Q): CB 32.073 32.073 33.370 -1.297 RESID 115 (Q): H 8.814 8.814 8.152 0.662 RESID 116 (A): N 129.789 129.789 127.620 2.169 RESID 116 (A): HA 5.316 5.316 5.098 0.218 RESID 116 (A): C 176.503 176.503 176.728 -0.225 RESID 116 (A): CA 50.814 50.814 50.633 0.181 RESID 116 (A): CB 21.042 21.042 20.545 0.497 RESID 116 (A): H 9.836 9.836 8.665 1.171 RESID 117 (E): N 122.780 122.780 123.198 -0.418 RESID 117 (E): HA 4.603 4.603 4.648 -0.045 RESID 117 (E): C 174.361 174.361 175.090 -0.729 RESID 117 (E): CA 54.320 54.320 54.940 -0.620 RESID 117 (E): CB 33.312 33.312 32.944 0.368 RESID 117 (E): H 9.252 9.252 8.696 0.556 RESID 118 (L): N 127.043 127.043 127.320 -0.277 RESID 118 (L): HA 4.307 4.307 4.374 -0.067 RESID 118 (L): C 176.338 176.338 176.493 -0.155 RESID 118 (L): CA 55.522 55.522 55.159 0.363 RESID 118 (L): CB 42.641 42.641 42.159 0.482 RESID 118 (L): H 8.765 8.765 8.855 -0.090 RESID 119 (I): N 128.101 128.101 127.975 0.126 RESID 119 (I): HA 4.096 4.096 3.814 0.282 RESID 119 (I): C 175.634 175.634 176.623 -0.989 RESID 119 (I): CA 62.403 62.403 63.278 -0.875 RESID 119 (I): CB 39.058 39.058 38.492 0.565 RESID 119 (I): H 9.244 9.244 8.567 0.677 RESID 120 (N): N 114.715 114.715 113.859 0.856 RESID 120 (N): HA 4.955 4.955 4.701 0.254 RESID 120 (N): C 172.326 172.326 172.600 -0.274 RESID 120 (N): CA 53.373 53.373 53.079 0.294 RESID 120 (N): CB 42.887 42.887 41.098 1.789 RESID 120 (N): H 7.989 7.989 7.963 0.026 RESID 121 (A): N 125.011 125.011 121.845 3.166 RESID 121 (A): HA 5.457 5.457 5.191 0.266 RESID 121 (A): C 175.068 175.068 175.598 -0.530 RESID 121 (A): CA 51.359 51.359 51.160 0.199 RESID 121 (A): CB 22.409 22.409 22.384 0.025 RESID 121 (A): H 8.182 8.182 8.334 -0.151 RESID 122 (E): N 121.148 121.148 120.317 0.831 RESID 122 (E): HA 4.695 4.695 4.598 0.097 RESID 122 (E): C 173.666 173.666 174.366 -0.700 RESID 122 (E): CA 55.093 55.093 55.775 -0.682 RESID 122 (E): CB 34.510 34.510 34.215 0.295 RESID 122 (E): H 8.817 8.817 8.713 0.104 RESID 123 (A): N 124.441 124.441 125.422 -0.981 RESID 123 (A): HA 5.527 5.527 5.223 0.304 RESID 123 (A): C 176.479 176.479 176.810 -0.331 RESID 123 (A): CA 51.131 51.131 50.677 0.454 RESID 123 (A): CB 22.851 22.851 20.760 2.091 RESID 123 (A): H 8.860 8.860 8.318 0.542 RESID 124 (R): N 120.892 120.892 121.488 -0.596 RESID 124 (R): HA 4.823 4.823 4.741 0.082 RESID 124 (R): C 172.820 172.820 174.274 -1.454 RESID 124 (R): CA 54.772 54.772 54.856 -0.084 RESID 124 (R): CB 33.270 33.270 34.154 -0.884 RESID 124 (R): H 9.209 9.209 9.270 -0.061 RESID 125 (D): N 122.706 122.706 122.414 0.292 RESID 125 (D): HA 5.239 5.239 5.633 -0.394 RESID 125 (D): C 176.097 176.097 175.007 1.090 RESID 125 (D): CA 52.944 52.944 53.709 -0.765 RESID 125 (D): CB 43.138 43.138 42.853 0.285 RESID 125 (D): H 8.633 8.633 8.633 -0.000 RESID 126 (E): N 126.120 126.120 124.638 1.482 RESID 126 (E): HA 4.705 4.705 4.714 -0.009 RESID 126 (E): C 175.768 175.768 176.499 -0.731 RESID 126 (E): CA 55.017 55.017 55.260 -0.243 RESID 126 (E): CB 30.424 30.424 33.562 -3.138 RESID 126 (E): H 9.152 9.152 9.230 -0.078 RESID 127 (D): N 126.277 126.277 123.500 2.777 RESID 127 (D): HA 4.354 4.354 4.390 -0.036 RESID 127 (D): C 175.414 175.414 176.611 -1.197 RESID 127 (D): CA 55.390 55.390 54.957 0.433 RESID 127 (D): CB 40.242 40.242 40.272 -0.030 RESID 127 (D): H 9.067 9.067 9.147 -0.080 RESID 128 (G): N 106.859 106.859 103.683 3.176 RESID 128 (G): C 173.761 173.761 174.367 -0.606 RESID 128 (G): CA 45.242 45.242 45.212 0.030 RESID 128 (G): H 9.008 9.008 8.751 0.257 RESID 129 (Q): N 123.033 123.033 120.357 2.676 RESID 129 (Q): HA 4.383 4.383 4.538 -0.155 RESID 129 (Q): C 173.901 173.901 174.389 -0.488 RESID 129 (Q): CA 53.936 53.936 54.370 -0.434 RESID 129 (Q): CB 29.183 29.183 31.050 -1.867 RESID 129 (Q): H 7.825 7.825 8.272 -0.447 RESID 130 (V): N 128.263 128.263 121.872 6.391 RESID 130 (V): HA 4.872 4.872 4.815 0.057 RESID 130 (V): C 175.591 175.591 174.939 0.652 RESID 130 (V): CA 62.103 62.103 60.992 1.111 RESID 130 (V): CB 32.373 32.373 33.371 -0.998 RESID 130 (V): H 8.330 8.330 8.247 0.083 RESID 131 (Y): N 126.702 126.702 125.151 1.551 RESID 131 (Y): HA 5.050 5.050 4.927 0.123 RESID 131 (Y): C 175.477 175.477 175.007 0.470 RESID 131 (Y): CA 56.423 56.423 56.179 0.244 RESID 131 (Y): CB 41.489 41.489 40.766 0.723 RESID 131 (Y): H 9.136 9.136 9.075 0.061 RESID 132 (Y): N 121.626 121.626 124.546 -2.920 RESID 132 (Y): HA 5.830 5.830 5.156 0.674 RESID 132 (Y): C 175.368 175.368 175.446 -0.078 RESID 132 (Y): CA 54.068 54.068 55.980 -1.912 RESID 132 (Y): CB 39.317 39.317 39.972 -0.655 RESID 132 (Y): H 9.577 9.577 9.541 0.036 RESID 133 (T): N 120.018 120.018 121.552 -1.534 RESID 133 (T): HA 5.486 5.486 4.623 0.863 RESID 133 (T): C 174.327 174.327 173.008 1.319 RESID 133 (T): CA 61.648 61.648 62.367 -0.719 RESID 133 (T): CB 69.622 69.622 69.781 -0.159 RESID 133 (T): H 9.351 9.351 9.323 0.028 RESID 134 (L): N 127.249 127.249 128.463 -1.214 RESID 134 (L): HA 5.295 5.295 4.669 0.626 RESID 134 (L): C 174.347 174.347 174.460 -0.113 RESID 134 (L): CA 52.628 52.628 54.188 -1.560 RESID 134 (L): CB 44.535 44.535 44.584 -0.049 RESID 134 (L): H 10.010 10.010 9.510 0.500 RESID 135 (E): N 124.969 124.969 125.668 -0.699 RESID 135 (E): HA 5.578 5.578 4.736 0.842 RESID 135 (E): C 175.635 175.635 174.550 1.085 RESID 135 (E): CA 54.139 54.139 54.773 -0.634 RESID 135 (E): CB 32.163 32.163 32.543 -0.380 RESID 135 (E): H 9.109 9.109 8.853 0.256 RESID 136 (Y): N 125.868 125.868 123.012 2.856 RESID 136 (Y): HA 5.275 5.275 5.495 -0.220 RESID 136 (Y): C 170.317 170.317 172.654 -2.337 RESID 136 (Y): CA 56.011 56.011 55.749 0.262 RESID 136 (Y): CB 42.516 42.516 42.142 0.374 RESID 136 (Y): H 8.973 8.973 8.387 0.586 RESID 137 (R): N 115.256 115.256 117.788 -2.532 RESID 137 (R): HA 5.077 5.077 4.611 0.466 RESID 137 (R): C 173.643 173.643 174.367 -0.724 RESID 137 (R): CA 53.123 53.123 54.165 -1.042 RESID 137 (R): CB 33.185 33.185 33.935 -0.750 RESID 137 (R): H 8.920 8.920 9.124 -0.204 RESID 138 (V): N 119.767 119.767 121.811 -2.044 RESID 138 (V): HA 4.786 4.786 4.823 -0.037 RESID 138 (V): C 174.355 174.355 174.948 -0.593 RESID 138 (V): CA 61.783 61.783 61.678 0.105 RESID 138 (V): CB 34.162 34.162 33.479 0.683 RESID 138 (V): H 8.430 8.430 8.563 -0.133 RESID 139 (L): N 129.915 129.915 125.792 4.123 RESID 139 (L): HA 5.085 5.085 5.129 -0.044 RESID 139 (L): C 176.376 176.376 174.632 1.744 RESID 139 (L): CA 54.659 54.659 54.374 0.285 RESID 139 (L): CB 44.122 44.122 45.411 -1.289 RESID 139 (L): H 9.333 9.333 8.605 0.728 RESID 140 (V): N 120.956 120.956 121.935 -0.979 RESID 140 (V): HA 4.375 4.375 4.567 -0.192 RESID 140 (V): C 177.264 177.264 177.144 0.120 RESID 140 (V): CA 61.468 61.468 60.351 1.117 RESID 140 (V): CB 32.874 32.874 33.469 -0.596 RESID 140 (V): H 8.655 8.655 7.877 0.778 RESID 141 (G): N 119.059 119.059 118.042 1.017 RESID 141 (G): C 174.482 174.482 174.252 0.230 RESID 141 (G): CA 47.168 47.168 46.559 0.609 RESID 141 (G): H 8.940 8.940 8.519 0.421 RESID 142 (D): N 124.652 124.652 124.092 0.560 RESID 142 (D): HA 4.634 4.634 4.847 -0.213 RESID 142 (D): C 175.588 175.588 175.792 -0.204 RESID 142 (D): CA 54.390 54.390 53.618 0.771 RESID 142 (D): CB 41.264 41.264 40.694 0.570 RESID 142 (D): H 8.722 8.722 8.588 0.134 RESID 143 (N): N 118.203 118.203 117.259 0.944 RESID 143 (N): HA 4.927 4.927 4.800 0.127 RESID 143 (N): C 174.095 174.095 173.387 0.708 RESID 143 (N): CA 52.406 52.406 51.725 0.681 RESID 143 (N): CB 41.063 41.063 40.855 0.208 RESID 143 (N): H 8.023 8.023 7.825 0.198 RESID 144 (V): N 123.424 123.424 119.887 3.537 RESID 144 (V): HA 4.080 4.080 4.131 -0.051 RESID 144 (V): C 175.767 175.767 175.429 0.338 RESID 144 (V): CA 63.309 63.309 61.137 2.172 RESID 144 (V): H 8.857 8.857 8.330 0.527 RESID 145 (E): N 130.709 130.709 129.218 1.491 RESID 145 (E): HA 4.405 4.405 4.128 0.277 RESID 145 (E): C 176.522 176.522 176.191 0.331 RESID 145 (E): CA 57.964 57.964 58.667 -0.703 RESID 145 (E): CB 32.355 32.355 31.002 1.353 RESID 145 (E): H 9.487 9.487 9.013 0.474 RESID 146 (R): N 113.222 113.222 112.484 0.738 RESID 146 (R): HA 5.061 5.061 4.430 0.631 RESID 146 (R): C 172.055 172.055 173.769 -1.714 RESID 146 (R): CA 54.381 54.381 55.285 -0.904 RESID 146 (R): CB 32.991 32.991 31.444 1.547 RESID 146 (R): H 7.657 7.657 7.603 0.054 RESID 147 (H): N 125.158 125.158 117.461 7.697 RESID 147 (H): HA 4.632 4.632 4.405 0.227 RESID 147 (H): C 172.407 172.407 173.073 -0.666 RESID 147 (H): CA 54.196 54.196 54.923 -0.727 RESID 147 (H): CB 31.936 31.936 31.486 0.450 RESID 147 (H): H 9.295 9.295 8.119 1.176 RESID 148 (D): N 122.383 122.383 121.359 1.024 RESID 148 (D): HA 6.127 6.127 5.093 1.034 RESID 148 (D): C 174.350 174.350 173.642 0.708 RESID 148 (D): CA 51.947 51.947 52.669 -0.722 RESID 148 (D): CB 42.968 42.968 43.945 -0.977 RESID 148 (D): H 8.879 8.879 8.054 0.825 RESID 149 (L): N 121.444 121.444 124.407 -2.963 RESID 149 (L): HA 5.289 5.289 5.045 0.244 RESID 149 (L): C 174.289 174.289 174.106 0.183 RESID 149 (L): CA 53.858 53.858 53.094 0.763 RESID 149 (L): CB 47.868 47.868 46.094 1.774 RESID 149 (L): H 8.916 8.916 8.141 0.775 RESID 150 (A): N 128.498 128.498 128.436 0.062 RESID 150 (A): HA 6.030 6.030 5.472 0.558 RESID 150 (A): C 176.044 176.044 175.373 0.671 RESID 150 (A): CA 49.401 49.401 50.044 -0.642 RESID 150 (A): CB 21.823 21.823 22.499 -0.676 RESID 150 (A): H 9.920 9.920 9.209 0.711 RESID 151 (S): N 116.937 116.937 118.224 -1.287 RESID 151 (S): HA 5.812 5.812 5.554 0.258 RESID 151 (S): C 173.367 173.367 173.676 -0.309 RESID 151 (S): CA 56.394 56.394 56.188 0.206 RESID 151 (S): CB 65.448 65.448 64.595 0.853 RESID 151 (S): H 9.360 9.360 8.204 1.156 RESID 152 (V): N 126.011 126.011 129.915 -3.904 RESID 152 (V): HA 5.409 5.409 4.787 0.622 RESID 152 (V): C 175.735 175.735 174.895 0.840 RESID 152 (V): CA 60.163 60.163 61.300 -1.137 RESID 152 (V): CB 35.920 35.920 33.966 1.954 RESID 152 (V): H 9.558 9.558 9.326 0.232 RESID 153 (T): N 118.998 118.998 123.386 -4.388 RESID 153 (T): HA 4.723 4.723 4.976 -0.253 RESID 153 (T): C 171.746 171.746 173.447 -1.701 RESID 153 (T): CA 61.221 61.221 61.357 -0.136 RESID 153 (T): CB 69.300 69.300 72.701 -3.401 RESID 153 (T): H 8.960 8.960 9.181 -0.221 RESID 154 (T): N 109.883 109.883 116.648 -6.765 RESID 154 (T): HA 5.636 5.636 5.431 0.205 RESID 154 (T): C 173.904 173.904 173.697 0.207 RESID 154 (T): CA 58.391 58.391 59.456 -1.065 RESID 154 (T): CB 71.387 71.387 70.767 0.620 RESID 154 (T): H 7.940 7.940 8.445 -0.505 RESID 155 (N): N 115.138 115.138 119.262 -4.124 RESID 155 (N): HA 4.906 4.906 4.793 0.113 RESID 155 (N): C 174.994 174.994 175.190 -0.196 RESID 155 (N): CA 54.345 54.345 52.778 1.567 RESID 155 (N): CB 41.807 41.807 40.905 0.902 RESID 155 (N): H 8.938 8.938 8.511 0.427 RESID 156 (R): N 125.040 125.040 123.864 1.176 RESID 156 (R): HA 3.957 3.957 3.912 0.045 RESID 156 (R): C 175.870 175.870 176.299 -0.429 RESID 156 (R): CA 57.124 57.124 57.105 0.019 RESID 156 (R): CB 27.659 27.659 28.129 -0.470 RESID 156 (R): H 9.364 9.364 9.054 0.310 RESID 157 (G): N 104.408 104.408 102.955 1.453 RESID 157 (G): C 173.563 173.563 174.177 -0.614 RESID 157 (G): CA 45.821 45.821 45.235 0.586 RESID 157 (G): H 8.862 8.862 8.471 0.391 RESID 158 (K): N 117.999 117.999 120.438 -2.439 RESID 158 (K): HA 4.960 4.960 4.609 0.351 RESID 158 (K): C 174.527 174.527 174.963 -0.436 RESID 158 (K): CA 53.722 53.722 54.274 -0.552 RESID 158 (K): CB 34.864 34.864 33.523 1.341 RESID 158 (K): H 7.718 7.718 7.902 -0.184 RESID 159 (L): N 124.332 124.332 126.977 -2.645 RESID 159 (L): HA 4.630 4.630 4.482 0.148 RESID 159 (L): C 175.337 175.337 174.996 0.341 RESID 159 (L): CA 54.238 54.238 54.261 -0.023 RESID 159 (L): CB 43.872 43.872 43.261 0.611 RESID 159 (L): H 9.006 9.006 9.102 -0.096 RESID 160 (I): N 128.619 128.619 127.059 1.560 RESID 160 (I): HA 4.729 4.729 4.548 0.181 RESID 160 (I): C 173.414 173.414 174.689 -1.275 RESID 160 (I): CA 61.233 61.233 60.461 0.773 RESID 160 (I): CB 40.184 40.184 41.156 -0.972 RESID 160 (I): H 9.129 9.129 8.985 0.144 RESID 161 (T): N 122.266 122.266 122.349 -0.083 RESID 161 (T): HA 4.797 4.797 5.332 -0.535 RESID 161 (T): C 171.903 171.903 173.181 -1.278 RESID 161 (T): CA 61.666 61.666 60.616 1.050 RESID 161 (T): CB 70.025 70.025 71.747 -1.722 RESID 161 (T): H 8.818 8.818 8.182 0.636 RESID 162 (F): N 130.742 130.742 125.679 5.063 RESID 162 (F): HA 4.790 4.790 4.749 0.041 RESID 162 (F): C 173.404 173.404 173.676 -0.272 RESID 162 (F): CA 55.220 55.220 56.278 -1.058 RESID 162 (F): CB 39.740 39.740 41.032 -1.292 RESID 162 (F): H 9.219 9.219 8.763 0.456 RESID 163 (D): N 127.154 127.154 127.462 -0.308 RESID 163 (D): HA 4.956 4.956 5.222 -0.266 RESID 163 (D): C 174.933 174.933 174.625 0.308 RESID 163 (D): CA 53.410 53.410 52.849 0.561 RESID 163 (D): CB 43.324 43.324 42.463 0.861 RESID 163 (D): H 8.862 8.862 8.426 0.436 RESID 164 (L): N 131.658 131.658 128.027 3.631 RESID 164 (L): HA 4.595 4.595 4.757 -0.162 RESID 164 (L): C 174.511 174.511 175.687 -1.176 RESID 164 (L): CA 53.971 53.971 54.466 -0.495 RESID 164 (L): CB 43.097 43.097 45.129 -2.032 RESID 164 (L): H 8.938 8.938 8.574 0.364 RESID 165 (S): N 114.966 114.966 119.001 -4.035 RESID 165 (S): HA 5.186 5.186 5.241 -0.055 RESID 165 (S): C 173.417 173.417 173.706 -0.289 RESID 165 (S): CA 56.600 56.600 57.740 -1.140 RESID 165 (S): CB 67.205 67.205 66.168 1.037 RESID 165 (S): H 8.995 8.995 8.783 0.212 RESID 166 (T): N 118.620 118.620 119.810 -1.190 RESID 166 (T): HA 5.144 5.144 4.670 0.474 RESID 166 (T): C 173.151 173.151 172.487 0.664 RESID 166 (T): CA 60.362 60.362 61.468 -1.106 RESID 166 (T): CB 69.214 69.214 72.651 -3.437 RESID 166 (T): H 8.614 8.614 8.067 0.547 RESID 167 (A): N 124.595 124.595 124.818 -0.223 RESID 167 (A): HA 4.605 4.605 4.259 0.346 RESID 167 (A): C 179.460 179.460 178.581 0.879 RESID 167 (A): CA 51.556 51.556 52.377 -0.821 RESID 167 (A): CB 20.258 20.258 19.631 0.626 RESID 167 (A): H 8.107 8.107 8.712 -0.605 RESID 168 (E): N 123.906 123.906 122.576 1.330 RESID 168 (E): HA 4.498 4.498 3.842 0.656 RESID 168 (E): C 178.587 178.587 177.574 1.013 RESID 168 (E): CA 58.946 58.946 58.831 0.115 RESID 168 (E): CB 28.707 28.707 29.031 -0.324 RESID 168 (E): H 8.471 8.471 8.898 -0.427 RESID 169 (D): N 114.005 114.005 119.106 -5.101 RESID 169 (D): HA 4.483 4.483 4.450 0.033 RESID 169 (D): C 177.260 177.260 177.535 -0.275 RESID 169 (D): CA 55.918 55.918 56.440 -0.522 RESID 169 (D): CB 40.085 40.085 40.251 -0.166 RESID 169 (D): H 8.575 8.575 8.709 -0.134 RESID 170 (R): N 118.283 118.283 117.000 1.283 RESID 170 (R): HA 4.331 4.331 4.686 -0.355 RESID 170 (R): C 177.094 177.094 177.314 -0.220 RESID 170 (R): CA 55.836 55.836 55.656 0.180 RESID 170 (R): CB 31.984 31.984 31.506 0.478 RESID 170 (R): H 7.663 7.663 7.565 0.098 RESID 171 (W): N 122.336 122.336 123.466 -1.130 RESID 171 (W): HA 3.910 3.910 4.498 -0.588 RESID 171 (W): C 175.820 175.820 176.353 -0.533 RESID 171 (W): CA 60.876 60.876 61.778 -0.902 RESID 171 (W): CB 29.408 29.408 29.391 0.017 RESID 171 (W): H 7.689 7.689 7.966 -0.277 RESID 172 (D): N 114.179 114.179 116.600 -2.421 RESID 172 (D): HA 4.017 4.017 4.528 -0.511 RESID 172 (D): C 178.442 178.442 179.434 -0.992 RESID 172 (D): CA 57.503 57.503 57.376 0.127 RESID 172 (D): CB 40.164 40.164 41.005 -0.841 RESID 172 (D): H 8.690 8.690 8.412 0.278 RESID 173 (T): N 114.661 114.661 116.022 -1.361 RESID 173 (T): HA 3.990 3.990 4.121 -0.131 RESID 173 (T): C 175.985 175.985 176.021 -0.036 RESID 173 (T): CA 65.585 65.585 65.572 0.013 RESID 173 (T): CB 69.076 69.076 69.196 -0.120 RESID 173 (T): H 7.635 7.635 7.728 -0.093 RESID 174 (V): N 113.687 113.687 114.093 -0.406 RESID 174 (V): HA 4.277 4.277 4.318 -0.041 RESID 174 (V): C 176.185 176.185 174.910 1.275 RESID 174 (V): CA 61.444 61.444 59.771 1.673 RESID 174 (V): CB 33.153 33.153 30.401 2.752 RESID 174 (V): H 7.447 7.447 7.799 -0.352 RESID 175 (K): N 123.084 123.084 120.777 2.307 RESID 175 (K): HA 2.844 2.844 3.551 -0.707 RESID 175 (K): C 177.321 177.321 178.073 -0.752 RESID 175 (K): CA 60.219 60.219 59.828 0.391 RESID 175 (K): CB 30.195 30.195 31.531 -1.336 RESID 175 (K): H 7.548 7.548 7.161 0.387 RESID 176 (S): N 114.046 114.046 114.354 -0.308 RESID 176 (S): HA 3.820 3.820 4.159 -0.339 RESID 176 (S): C 176.927 176.927 176.191 0.736 RESID 176 (S): CA 61.600 61.600 60.481 1.119 RESID 176 (S): CB 62.048 62.048 62.574 -0.526 RESID 176 (S): H 8.161 8.161 8.146 0.015 RESID 177 (L): N 126.125 126.125 122.378 3.747 RESID 177 (L): HA 4.173 4.173 3.749 0.424 RESID 177 (L): C 178.403 178.403 177.813 0.590 RESID 177 (L): CA 57.702 57.702 57.676 0.026 RESID 177 (L): CB 41.076 41.076 41.230 -0.153 RESID 177 (L): H 7.587 7.587 6.889 0.698 RESID 178 (F): N 119.582 119.582 117.334 2.248 RESID 178 (F): HA 4.282 4.282 3.915 0.367 RESID 178 (F): C 177.277 177.277 177.708 -0.431 RESID 178 (F): CA 58.710 58.710 61.556 -2.846 RESID 178 (F): CB 35.540 35.540 37.458 -1.918 RESID 178 (F): H 9.067 9.067 6.741 2.326 RESID 179 (D): N 120.599 120.599 119.445 1.154 RESID 179 (D): HA 4.340 4.340 4.429 -0.089 RESID 179 (D): C 179.216 179.216 178.872 0.344 RESID 179 (D): CA 57.902 57.902 57.238 0.664 RESID 179 (D): CB 40.957 40.957 40.079 0.878 RESID 179 (D): H 8.578 8.578 7.629 0.949 RESID 180 (T): N 118.300 118.300 117.993 0.307 RESID 180 (T): HA 3.849 3.849 4.029 -0.180 RESID 180 (T): C 176.875 176.875 176.819 0.056 RESID 180 (T): CA 66.977 66.977 66.824 0.153 RESID 180 (T): CB 68.886 68.886 68.705 0.181 RESID 180 (T): H 7.771 7.771 8.504 -0.733 RESID 181 (V): N 123.234 123.234 121.823 1.411 RESID 181 (V): HA 3.594 3.594 3.457 0.137 RESID 181 (V): C 180.016 180.016 177.625 2.391 RESID 181 (V): CA 66.756 66.756 66.913 -0.157 RESID 181 (V): CB 31.712 31.712 31.349 0.363 RESID 181 (V): H 8.831 8.831 8.323 0.508 RESID 182 (A): N 124.654 124.654 121.244 3.410 RESID 182 (A): HA 4.262 4.262 3.475 0.787 RESID 182 (A): C 180.510 180.510 179.806 0.704 RESID 182 (A): CA 56.459 56.459 54.788 1.671 RESID 182 (A): CB 17.563 17.563 18.199 -0.636 RESID 182 (A): H 9.662 9.662 7.951 1.711 RESID 183 (S): N 112.325 112.325 113.501 -1.176 RESID 183 (S): HA 4.173 4.173 4.325 -0.152 RESID 183 (S): C 173.817 173.817 176.221 -2.404 RESID 183 (S): CA 61.155 61.155 60.807 0.347 RESID 183 (S): CB 63.140 63.140 62.856 0.284 RESID 183 (S): H 7.988 7.988 8.298 -0.310 RESID 184 (S): N 117.332 117.332 115.880 1.452 RESID 184 (S): HA 4.356 4.356 4.427 -0.071 RESID 184 (S): C 174.163 174.163 175.422 -1.259 RESID 184 (S): CA 59.502 59.502 59.703 -0.201 RESID 184 (S): CB 63.416 63.416 63.634 -0.218 RESID 184 (S): H 7.766 7.766 8.279 -0.513 RESID 185 (F): N 124.827 124.827 121.314 3.513 RESID 185 (F): HA 5.163 5.163 4.927 0.236 RESID 185 (F): C 174.545 174.545 175.398 -0.853 RESID 185 (F): CA 57.502 57.502 58.288 -0.786 RESID 185 (F): CB 38.390 38.390 39.666 -1.276 RESID 185 (F): H 7.101 7.101 7.663 -0.562 RESID 186 (H): N 127.050 127.050 119.997 7.053 RESID 186 (H): HA 5.153 5.153 4.578 0.575 RESID 186 (H): C 172.836 172.836 173.318 -0.482 RESID 186 (H): CA 54.156 54.156 54.918 -0.762 RESID 186 (H): CB 32.003 32.003 34.030 -2.027 RESID 186 (H): H 8.645 8.645 8.786 -0.141 RESID 187 (V): N 114.268 114.268 118.149 -3.881 RESID 187 (V): HA 5.160 5.160 5.302 -0.142 RESID 187 (V): C 174.449 174.449 174.359 0.090 RESID 187 (V): CA 58.353 58.353 59.109 -0.756 RESID 187 (V): CB 33.409 33.409 34.781 -1.372 RESID 187 (V): H 7.466 7.466 7.382 0.084 N HA C CA CB H RESID 21 (L): 0.561 -0.227 0.860 0.257 -0.443 0.298 RESID 22 (G): -2.242 ----- 0.176 0.027 ----- -0.032 RESID 23 (S): 0.113 -0.046 -0.127 -0.516 0.086 0.258 RESID 24 (C): 1.779 0.049 -0.675 0.095 -1.535 0.016 RESID 25 (G): -0.256 ----- 0.107 0.737 ----- 0.444 RESID 26 (G): 1.326 ----- 0.711 0.662 ----- 0.142 RESID 27 (V): 1.216 -0.376 1.009 1.117 -0.818 -0.305 RESID 28 (G): 2.084 ----- -1.195 1.343 ----- 0.122 RESID 29 (I): -1.098 0.017 1.115 1.108 4.005 -0.450 RESID 30 (A): 0.334 -0.255 2.081 1.496 -2.749 0.454 RESID 31 (S): -1.723 -0.121 -0.133 0.341 -0.171 -0.299 RESID 32 (L): -3.541 0.230 -0.331 -0.026 0.842 -0.768 RESID 33 (Q): -0.740 -0.303 -0.578 -0.370 -1.373 0.643 RESID 34 (R): 1.994 0.041 1.153 0.949 -0.063 -0.146 RESID 35 (Y): 2.989 -0.157 -0.042 0.773 0.329 0.696 RESID 36 (S): -2.566 -0.113 -0.373 -0.390 -1.045 -0.541 RESID 37 (D): 3.061 -0.310 -0.593 -0.692 -1.530 0.207 RESID 38 (T): 2.047 0.136 -0.143 -1.078 -0.307 -0.080 RESID 39 (K): 3.976 0.143 0.263 -0.055 -0.782 0.294 RESID 40 (D): 2.064 0.286 -0.216 1.297 0.876 0.066 RESID 41 (G): 0.801 ----- -0.528 1.665 ----- -0.644 RESID 42 (Y): -3.986 -0.502 -0.061 1.619 0.444 -0.326 RESID 43 (E): -3.300 0.168 -1.328 -0.555 -0.278 0.016 RESID 44 (F): -4.679 -0.323 -0.209 -0.375 -1.142 0.042 RESID 45 (L): -2.455 0.381 -1.300 -1.431 1.081 0.348 RESID 46 (Y): -6.313 0.100 -0.750 0.393 -1.138 0.630 RESID 47 (P): ----- -0.037 0.009 1.174 -1.130 ----- RESID 48 (N): 0.629 -0.018 -0.045 1.541 0.593 0.389 RESID 49 (G): 4.798 ----- 0.615 0.120 ----- 0.071 RESID 50 (W): 1.605 0.214 -1.014 1.045 -0.047 0.283 RESID 51 (I): -2.180 0.134 0.711 -0.618 0.800 0.784 RESID 52 (G): 0.993 ----- 0.216 1.528 ----- 0.483 RESID 53 (V): -2.980 -0.021 -0.419 -0.227 0.274 -0.964 RESID 54 (D): -2.373 -0.062 1.065 -0.078 -0.258 -0.152 RESID 55 (V): 1.628 -0.203 1.599 0.468 -0.830 -0.051 RESID 56 (K): 1.974 -0.090 -0.133 0.437 -0.774 0.187 RESID 57 (G): -1.361 ----- 0.178 0.505 ----- -0.385 RESID 58 (A): -0.010 -0.074 0.669 1.221 -0.299 0.314 RESID 59 (S): -0.127 0.360 -1.184 -0.371 0.646 -0.098 RESID 60 (P): ----- 0.272 0.089 -0.254 0.389 ----- RESID 61 (G): 0.787 ----- 0.139 0.768 ----- 0.130 RESID 62 (V): -2.801 0.496 0.640 -1.382 0.578 -0.318 RESID 63 (D): 2.064 0.036 0.617 0.571 0.519 1.050 RESID 64 (V): -3.015 0.023 -1.031 0.105 0.651 -0.089 RESID 65 (V): 0.778 0.648 1.110 -0.063 1.701 0.187 RESID 66 (F): -3.049 0.009 0.031 0.253 1.718 -0.607 RESID 67 (R): -5.593 -0.088 -0.462 -0.841 0.444 0.535 RESID 68 (D): -5.968 -0.701 0.320 0.775 1.789 -1.211 RESID 69 (L): 0.139 -0.029 -0.659 0.037 1.105 0.140 RESID 70 (I): 2.500 0.120 0.626 -0.942 1.137 0.103 RESID 71 (E): 4.405 -0.173 0.364 -0.334 -1.202 0.874 RESID 72 (R): -2.305 -0.108 -0.821 -0.346 -0.349 -0.498 RESID 73 (D): -0.717 0.082 -2.121 -0.923 0.720 -0.077 RESID 74 (E): 3.357 0.967 -0.894 0.262 2.000 -0.446 RESID 75 (N): -3.970 -0.153 -1.144 0.294 -0.083 0.610 RESID 76 (L): -7.823 0.178 0.024 -0.762 -0.081 0.753 RESID 77 (S): -5.747 0.482 -0.097 -1.174 0.302 -0.614 RESID 78 (V): -0.880 0.634 0.436 0.087 -0.881 -0.518 RESID 79 (I): 0.949 0.133 1.150 -0.105 1.763 1.429 RESID 80 (I): 2.360 0.114 0.536 1.768 1.696 1.169 RESID 81 (S): 1.278 0.115 0.562 -0.403 -1.119 0.311 RESID 82 (E): 0.077 -0.141 0.518 2.379 -0.091 0.216 RESID 83 (I): 1.105 0.053 -1.313 0.558 2.046 0.419 RESID 84 (P): ----- -0.068 0.345 0.699 -0.433 ----- RESID 85 (S): -2.393 -0.007 -0.314 -0.135 0.295 -0.151 RESID 86 (D): -2.409 -0.037 -0.121 -1.457 -0.629 0.061 RESID 87 (K): 2.146 0.058 1.057 -0.334 -2.339 0.138 RESID 88 (T): -0.190 -0.015 -0.337 1.491 -0.361 0.456 RESID 89 (L): -0.722 0.004 -0.128 -0.570 0.685 -0.938 RESID 90 (T): -4.242 0.093 0.435 -1.323 0.186 -0.019 RESID 91 (D): 0.569 0.072 -0.686 -0.330 1.104 -0.444 RESID 92 (L): 0.323 0.212 0.310 -0.965 -1.313 0.040 RESID 93 (G): 4.125 ----- 1.979 -0.670 ----- 0.400 RESID 94 (T): 1.508 -0.414 -1.507 1.566 -0.652 0.539 RESID 95 (A): -1.073 -0.461 -0.517 0.176 -0.607 -0.098 RESID 96 (T): -4.323 -0.512 -1.418 -0.474 -0.124 0.059 RESID 97 (D): 0.069 -0.207 0.910 0.711 -0.246 -0.639 RESID 98 (V): 1.816 -0.232 0.468 0.315 -0.275 -0.391 RESID 99 (G): 1.032 ----- -0.998 1.814 ----- 0.834 RESID 100 (Y): -0.420 0.031 0.914 0.321 -0.986 0.842 RESID 101 (R): 2.503 0.101 0.233 0.479 0.120 -0.209 RESID 102 (F): 0.210 0.170 0.804 -1.689 -0.590 0.691 RESID 103 (M): -0.997 -0.032 -0.006 -0.189 2.325 0.690 RESID 104 (K): -0.600 0.092 -1.146 -0.374 -0.636 -0.189 RESID 105 (T): -1.279 -0.017 0.395 -0.558 0.420 -0.128 RESID 106 (V): 1.968 -0.020 0.782 0.208 0.147 -0.423 RESID 107 (N): 2.058 0.116 1.627 0.441 0.156 0.106 RESID 108 (D): 1.037 0.132 0.537 -0.502 -0.415 0.576 RESID 109 (A): 4.031 0.018 0.370 0.188 -1.560 0.096 RESID 110 (S): 0.653 -0.120 -0.506 0.747 0.585 0.099 RESID 111 (Q): -0.170 0.106 -0.769 -1.499 0.503 0.274 RESID 112 (G): -3.219 ----- -0.545 -0.194 ----- -0.182 RESID 113 (D): 1.616 -0.039 -0.512 0.398 -0.584 0.204 RESID 114 (R): -2.567 0.785 1.205 -1.365 1.624 -0.168 RESID 115 (Q): -2.780 -0.002 -0.310 0.175 -1.297 0.662 RESID 116 (A): 2.169 0.218 -0.225 0.181 0.497 1.171 RESID 117 (E): -0.418 -0.045 -0.729 -0.620 0.368 0.556 RESID 118 (L): -0.277 -0.067 -0.155 0.363 0.482 -0.090 RESID 119 (I): 0.126 0.282 -0.989 -0.875 0.565 0.677 RESID 120 (N): 0.856 0.254 -0.274 0.294 1.789 0.026 RESID 121 (A): 3.166 0.266 -0.530 0.199 0.025 -0.151 RESID 122 (E): 0.831 0.097 -0.700 -0.682 0.295 0.104 RESID 123 (A): -0.981 0.304 -0.331 0.454 2.091 0.542 RESID 124 (R): -0.596 0.082 -1.454 -0.084 -0.884 -0.061 RESID 125 (D): 0.292 -0.394 1.090 -0.765 0.285 -0.000 RESID 126 (E): 1.482 -0.009 -0.731 -0.243 -3.138 -0.078 RESID 127 (D): 2.777 -0.036 -1.197 0.433 -0.030 -0.080 RESID 128 (G): 3.176 ----- -0.606 0.030 ----- 0.257 RESID 129 (Q): 2.676 -0.155 -0.488 -0.434 -1.867 -0.447 RESID 130 (V): 6.391 0.057 0.652 1.111 -0.998 0.083 RESID 131 (Y): 1.551 0.123 0.470 0.244 0.723 0.061 RESID 132 (Y): -2.920 0.674 -0.078 -1.912 -0.655 0.036 RESID 133 (T): -1.534 0.863 1.319 -0.719 -0.159 0.028 RESID 134 (L): -1.214 0.626 -0.113 -1.560 -0.049 0.500 RESID 135 (E): -0.699 0.842 1.085 -0.634 -0.380 0.256 RESID 136 (Y): 2.856 -0.220 -2.337 0.262 0.374 0.586 RESID 137 (R): -2.532 0.466 -0.724 -1.042 -0.750 -0.204 RESID 138 (V): -2.044 -0.037 -0.593 0.105 0.683 -0.133 RESID 139 (L): 4.123 -0.044 1.744 0.285 -1.289 0.728 RESID 140 (V): -0.979 -0.192 0.120 1.117 -0.596 0.778 RESID 141 (G): 1.017 ----- 0.230 0.609 ----- 0.421 RESID 142 (D): 0.560 -0.213 -0.204 0.771 0.570 0.134 RESID 143 (N): 0.944 0.127 0.708 0.681 0.208 0.198 RESID 144 (V): 3.537 -0.051 0.338 2.172 ----- 0.527 RESID 145 (E): 1.491 0.277 0.331 -0.703 1.353 0.474 RESID 146 (R): 0.738 0.631 -1.714 -0.904 1.547 0.054 RESID 147 (H): 7.697 0.227 -0.666 -0.727 0.450 1.176 RESID 148 (D): 1.024 1.034 0.708 -0.722 -0.977 0.825 RESID 149 (L): -2.963 0.244 0.183 0.763 1.774 0.775 RESID 150 (A): 0.062 0.558 0.671 -0.642 -0.676 0.711 RESID 151 (S): -1.287 0.258 -0.309 0.206 0.853 1.156 RESID 152 (V): -3.904 0.622 0.840 -1.137 1.954 0.232 RESID 153 (T): -4.388 -0.253 -1.701 -0.136 -3.401 -0.221 RESID 154 (T): -6.765 0.205 0.207 -1.065 0.620 -0.505 RESID 155 (N): -4.124 0.113 -0.196 1.567 0.902 0.427 RESID 156 (R): 1.176 0.045 -0.429 0.019 -0.470 0.310 RESID 157 (G): 1.453 ----- -0.614 0.586 ----- 0.391 RESID 158 (K): -2.439 0.351 -0.436 -0.552 1.341 -0.184 RESID 159 (L): -2.645 0.148 0.341 -0.023 0.611 -0.096 RESID 160 (I): 1.560 0.181 -1.275 0.773 -0.972 0.144 RESID 161 (T): -0.083 -0.535 -1.278 1.050 -1.722 0.636 RESID 162 (F): 5.063 0.041 -0.272 -1.058 -1.292 0.456 RESID 163 (D): -0.308 -0.266 0.308 0.561 0.861 0.436 RESID 164 (L): 3.631 -0.162 -1.176 -0.495 -2.032 0.364 RESID 165 (S): -4.035 -0.055 -0.289 -1.140 1.037 0.212 RESID 166 (T): -1.190 0.474 0.664 -1.106 -3.437 0.547 RESID 167 (A): -0.223 0.346 0.879 -0.821 0.626 -0.605 RESID 168 (E): 1.330 0.656 1.013 0.115 -0.324 -0.427 RESID 169 (D): -5.101 0.033 -0.275 -0.522 -0.166 -0.134 RESID 170 (R): 1.283 -0.355 -0.220 0.180 0.478 0.098 RESID 171 (W): -1.130 -0.588 -0.533 -0.902 0.017 -0.277 RESID 172 (D): -2.421 -0.511 -0.992 0.127 -0.841 0.278 RESID 173 (T): -1.361 -0.131 -0.036 0.013 -0.120 -0.093 RESID 174 (V): -0.406 -0.041 1.275 1.673 2.752 -0.352 RESID 175 (K): 2.307 -0.707 -0.752 0.391 -1.336 0.387 RESID 176 (S): -0.308 -0.339 0.736 1.119 -0.526 0.015 RESID 177 (L): 3.747 0.424 0.590 0.026 -0.153 0.698 RESID 178 (F): 2.248 0.367 -0.431 -2.846 -1.918 2.326 RESID 179 (D): 1.154 -0.089 0.344 0.664 0.878 0.949 RESID 180 (T): 0.307 -0.180 0.056 0.153 0.181 -0.733 RESID 181 (V): 1.411 0.137 2.391 -0.157 0.363 0.508 RESID 182 (A): 3.410 0.787 0.704 1.671 -0.636 1.711 RESID 183 (S): -1.176 -0.152 -2.404 0.347 0.284 -0.310 RESID 184 (S): 1.452 -0.071 -1.259 -0.201 -0.218 -0.513 RESID 185 (F): 3.513 0.236 -0.853 -0.786 -1.276 -0.562 RESID 186 (H): 7.053 0.575 -0.482 -0.762 -2.027 -0.141 RESID 187 (V): -3.881 -0.142 0.090 -0.756 -1.372 0.084 DATA CS_STAT_INFO N RMS: 2.701 ppm Count: 164 Average Difference: 0.015 +/- 2.710 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 183 Average Difference: -0.083 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.847 ppm Count: 168 Average Difference: 0.048 +/- 0.848 ppm DATA CS_STAT_INFO CA RMS: 0.871 ppm Count: 168 Average Difference: -0.040 +/- 0.873 ppm DATA CS_STAT_INFO CB RMS: 1.163 ppm Count: 152 Average Difference: 0.045 +/- 1.166 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 164 Average Difference: -0.158 +/- 0.510 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 20 (P): HA 4.472 4.472 4.517 -0.045 RESID 20 (P): C 177.006 177.006 176.452 0.554 RESID 20 (P): CA 63.040 63.040 62.505 0.535 RESID 20 (P): CB 32.064 32.064 32.414 -0.350 RESID 21 (L): N 122.423 122.423 122.184 0.239 RESID 21 (L): HA 4.341 4.341 4.484 -0.143 RESID 21 (L): C 177.928 177.928 178.620 -0.692 RESID 21 (L): CA 55.318 55.318 54.478 0.840 RESID 21 (L): CB 42.266 42.266 42.322 -0.056 RESID 21 (L): H 8.551 8.551 8.082 0.469 RESID 22 (G): N 109.759 109.759 111.384 -1.625 RESID 22 (G): C 174.309 174.309 174.417 -0.108 RESID 22 (G): CA 45.230 45.230 45.233 -0.004 RESID 22 (G): H 8.423 8.423 8.460 -0.037 RESID 23 (S): N 115.538 115.538 115.499 0.039 RESID 23 (S): HA 4.488 4.488 4.636 -0.148 RESID 23 (S): C 174.841 174.841 173.747 1.094 RESID 23 (S): CA 58.329 58.329 57.933 0.396 RESID 23 (S): CB 63.957 63.957 64.822 -0.865 RESID 23 (S): H 8.233 8.233 8.244 -0.011 RESID 24 (C): N 120.699 120.699 124.035 -3.336 RESID 24 (C): HA 4.542 4.542 4.561 -0.019 RESID 24 (C): C 175.079 175.079 175.705 -0.626 RESID 24 (C): CA 58.717 58.717 59.402 -0.685 RESID 24 (C): CB 27.969 27.969 28.607 -0.638 RESID 24 (C): H 8.493 8.493 8.526 -0.033 RESID 25 (G): N 110.895 110.895 113.051 -2.156 RESID 25 (G): C 174.402 174.402 174.209 0.193 RESID 25 (G): CA 45.478 45.478 44.568 0.910 RESID 25 (G): H 8.449 8.449 8.367 0.082 RESID 26 (G): N 108.733 108.733 107.026 1.707 RESID 26 (G): C 174.113 174.113 174.144 -0.031 RESID 26 (G): CA 45.180 45.180 44.728 0.452 RESID 26 (G): H 8.236 8.236 8.176 0.060 RESID 27 (V): N 118.903 118.903 120.550 -1.647 RESID 27 (V): HA 4.124 4.124 4.144 -0.020 RESID 27 (V): C 176.630 176.630 176.048 0.582 RESID 27 (V): CA 62.385 62.385 62.051 0.334 RESID 27 (V): CB 32.521 32.521 33.549 -1.028 RESID 27 (V): H 8.019 8.019 8.138 -0.119 RESID 28 (G): N 112.317 112.317 113.520 -1.203 RESID 28 (G): C 174.378 174.378 175.373 -0.995 RESID 28 (G): CA 45.346 45.346 44.557 0.789 RESID 28 (G): H 8.483 8.483 8.416 0.067 RESID 29 (I): N 119.788 119.788 123.048 -3.260 RESID 29 (I): HA 4.081 4.081 3.838 0.243 RESID 29 (I): C 176.168 176.168 176.572 -0.404 RESID 29 (I): CA 61.412 61.412 62.937 -1.525 RESID 29 (I): CB 38.557 38.557 38.005 0.552 RESID 29 (I): H 7.948 7.948 8.224 -0.276 RESID 30 (A): N 126.009 126.009 122.618 3.391 RESID 30 (A): HA 4.288 4.288 4.482 -0.194 RESID 30 (A): C 177.504 177.504 176.104 1.400 RESID 30 (A): CA 52.865 52.865 52.145 0.720 RESID 30 (A): CB 18.966 18.966 19.198 -0.232 RESID 30 (A): H 8.247 8.247 7.699 0.548 RESID 31 (S): N 113.949 113.949 116.534 -2.585 RESID 31 (S): HA 4.392 4.392 4.452 -0.060 RESID 31 (S): C 173.644 173.644 172.003 1.641 RESID 31 (S): CA 58.329 58.329 58.973 -0.644 RESID 31 (S): CB 63.609 63.609 63.232 0.377 RESID 31 (S): H 8.045 8.045 8.628 -0.583 RESID 32 (L): N 122.240 122.240 121.558 0.682 RESID 32 (L): HA 4.545 4.545 4.413 0.132 RESID 32 (L): C 176.001 176.001 175.811 0.190 RESID 32 (L): CA 53.877 53.877 54.456 -0.579 RESID 32 (L): CB 44.245 44.245 44.506 -0.261 RESID 32 (L): H 7.749 7.749 7.728 0.021 RESID 33 (Q): N 120.685 120.685 121.775 -1.090 RESID 33 (Q): HA 4.382 4.382 4.663 -0.281 RESID 33 (Q): C 172.944 172.944 173.409 -0.465 RESID 33 (Q): CA 53.461 53.461 53.963 -0.502 RESID 33 (Q): CB 30.743 30.743 32.908 -2.166 RESID 33 (Q): H 8.780 8.780 8.169 0.611 RESID 34 (R): N 120.341 120.341 119.236 1.105 RESID 34 (R): HA 4.904 4.904 4.700 0.204 RESID 34 (R): C 175.846 175.846 174.666 1.180 RESID 34 (R): CA 55.701 55.701 54.912 0.789 RESID 34 (R): CB 32.742 32.742 32.901 -0.159 RESID 34 (R): H 8.274 8.274 8.373 -0.099 RESID 35 (Y): N 128.733 128.733 123.800 4.933 RESID 35 (Y): HA 4.558 4.558 4.763 -0.205 RESID 35 (Y): C 173.307 173.307 173.120 0.187 RESID 35 (Y): CA 57.733 57.733 57.879 -0.145 RESID 35 (Y): CB 41.583 41.583 42.088 -0.505 RESID 35 (Y): H 9.104 9.104 8.324 0.780 RESID 36 (S): N 119.150 119.150 120.279 -1.129 RESID 36 (S): HA 4.786 4.786 4.948 -0.162 RESID 36 (S): C 172.002 172.002 172.479 -0.477 RESID 36 (S): CA 56.341 56.341 56.306 0.035 RESID 36 (S): CB 65.327 65.327 66.697 -1.370 RESID 36 (S): H 7.398 7.398 7.727 -0.329 RESID 37 (D): N 124.935 124.935 120.697 4.238 RESID 37 (D): HA 4.671 4.671 4.961 -0.290 RESID 37 (D): C 176.089 176.089 176.924 -0.835 RESID 37 (D): CA 52.809 52.809 53.306 -0.497 RESID 37 (D): CB 42.465 42.465 43.964 -1.499 RESID 37 (D): H 8.607 8.607 8.321 0.286 RESID 38 (T): N 117.032 117.032 115.619 1.413 RESID 38 (T): HA 4.316 4.316 4.009 0.307 RESID 38 (T): C 175.794 175.794 175.815 -0.021 RESID 38 (T): CA 63.123 63.123 64.300 -1.177 RESID 38 (T): CB 68.905 68.905 69.124 -0.219 RESID 38 (T): H 8.470 8.470 8.527 -0.057 RESID 39 (K): N 124.893 124.893 120.709 4.184 RESID 39 (K): HA 4.189 4.189 4.037 0.152 RESID 39 (K): C 177.678 177.678 178.466 -0.788 RESID 39 (K): CA 58.795 58.795 59.219 -0.424 RESID 39 (K): CB 31.668 31.668 32.637 -0.969 RESID 39 (K): H 8.201 8.201 7.833 0.368 RESID 40 (D): N 118.183 118.183 115.531 2.652 RESID 40 (D): HA 4.821 4.821 4.524 0.297 RESID 40 (D): C 176.752 176.752 177.175 -0.423 RESID 40 (D): CA 54.879 54.879 54.258 0.621 RESID 40 (D): CB 41.869 41.869 40.620 1.249 RESID 40 (D): H 8.480 8.480 8.333 0.147 RESID 41 (G): N 108.978 108.978 108.346 0.632 RESID 41 (G): C 172.396 172.396 173.477 -1.081 RESID 41 (G): CA 47.116 47.116 45.735 1.381 RESID 41 (G): H 7.421 7.421 8.222 -0.801 RESID 42 (Y): N 112.046 112.046 116.427 -4.381 RESID 42 (Y): HA 5.394 5.394 5.854 -0.460 RESID 42 (Y): C 173.028 173.028 173.078 -0.050 RESID 42 (Y): CA 55.832 55.832 54.233 1.599 RESID 42 (Y): CB 41.854 41.854 41.719 0.135 RESID 42 (Y): H 7.506 7.506 7.830 -0.324 RESID 43 (E): N 117.470 117.470 120.113 -2.643 RESID 43 (E): HA 5.468 5.468 5.051 0.417 RESID 43 (E): C 173.311 173.311 174.443 -1.132 RESID 43 (E): CA 54.231 54.231 55.290 -1.059 RESID 43 (E): CB 33.625 33.625 33.490 0.135 RESID 43 (E): H 8.934 8.934 8.908 0.026 RESID 44 (F): N 112.795 112.795 116.429 -3.634 RESID 44 (F): HA 4.842 4.842 5.231 -0.389 RESID 44 (F): C 172.776 172.776 173.226 -0.450 RESID 44 (F): CA 56.616 56.616 56.654 -0.038 RESID 44 (F): CB 40.449 40.449 41.930 -1.481 RESID 44 (F): H 8.532 8.532 8.364 0.168 RESID 45 (L): N 119.784 119.784 121.603 -1.819 RESID 45 (L): HA 5.520 5.520 4.973 0.547 RESID 45 (L): C 174.965 174.965 176.285 -1.320 RESID 45 (L): CA 52.774 52.774 54.081 -1.307 RESID 45 (L): CB 44.650 44.650 43.680 0.970 RESID 45 (L): H 9.241 9.241 8.951 0.290 RESID 46 (Y): N 113.008 113.008 118.275 -5.267 RESID 46 (Y): HA 4.913 4.913 4.924 -0.011 RESID 46 (Y): C 171.354 171.354 172.086 -0.732 RESID 46 (Y): CA 54.757 54.757 54.663 0.094 RESID 46 (Y): CB 38.147 38.147 39.103 -0.957 RESID 46 (Y): H 8.951 8.951 8.389 0.562 RESID 47 (P): HA 4.007 4.007 4.287 -0.280 RESID 47 (P): C 176.165 176.165 176.295 -0.130 RESID 47 (P): CA 63.318 63.318 62.044 1.274 RESID 47 (P): CB 31.340 31.340 32.300 -0.960 RESID 48 (N): N 119.923 119.923 119.404 0.519 RESID 48 (N): HA 4.263 4.263 4.298 -0.035 RESID 48 (N): C 176.347 176.347 176.673 -0.326 RESID 48 (N): CA 55.201 55.201 54.159 1.042 RESID 48 (N): CB 38.588 38.588 38.618 -0.030 RESID 48 (N): H 8.163 8.163 8.463 -0.300 RESID 49 (G): N 111.442 111.442 109.069 2.373 RESID 49 (G): C 174.985 174.985 174.283 0.702 RESID 49 (G): CA 45.392 45.392 45.312 0.079 RESID 49 (G): H 8.702 8.702 8.606 0.096 RESID 50 (W): N 122.100 122.100 120.318 1.782 RESID 50 (W): HA 5.342 5.342 5.110 0.232 RESID 50 (W): C 176.370 176.370 177.302 -0.932 RESID 50 (W): CA 57.293 57.293 56.287 1.006 RESID 50 (W): CB 30.104 30.104 30.204 -0.100 RESID 50 (W): H 8.008 8.008 7.570 0.438 RESID 51 (I): N 117.163 117.163 119.213 -2.050 RESID 51 (I): HA 4.955 4.955 4.799 0.156 RESID 51 (I): C 175.549 175.549 174.474 1.075 RESID 51 (I): CA 59.228 59.228 59.754 -0.526 RESID 51 (I): CB 42.089 42.089 41.302 0.787 RESID 51 (I): H 9.249 9.249 8.378 0.871 RESID 52 (G): N 111.812 111.812 109.879 1.933 RESID 52 (G): C 173.956 173.956 173.809 0.147 RESID 52 (G): CA 45.404 45.404 43.636 1.768 RESID 52 (G): H 8.787 8.787 8.148 0.639 RESID 53 (V): N 122.174 122.174 119.627 2.547 RESID 53 (V): HA 4.144 4.144 4.534 -0.390 RESID 53 (V): C 174.921 174.921 174.650 0.271 RESID 53 (V): CA 60.657 60.657 59.629 1.028 RESID 53 (V): CB 34.040 34.040 34.747 -0.707 RESID 53 (V): H 7.763 7.763 8.227 -0.464 RESID 54 (D): N 125.424 125.424 124.144 1.280 RESID 54 (D): HA 4.589 4.589 4.731 -0.142 RESID 54 (D): C 176.890 176.890 176.281 0.609 RESID 54 (D): CA 54.450 54.450 54.767 -0.317 RESID 54 (D): CB 41.173 41.173 41.162 0.011 RESID 54 (D): H 8.425 8.425 8.458 -0.033 RESID 55 (V): N 120.335 120.335 118.659 1.676 RESID 55 (V): HA 4.168 4.168 4.449 -0.281 RESID 55 (V): C 176.785 176.785 175.680 1.105 RESID 55 (V): CA 61.919 61.919 61.180 0.739 RESID 55 (V): CB 31.790 31.790 32.352 -0.562 RESID 55 (V): H 8.215 8.215 8.376 -0.161 RESID 56 (K): N 124.881 124.881 123.086 1.795 RESID 56 (K): HA 4.202 4.202 4.244 -0.042 RESID 56 (K): C 177.828 177.828 177.830 -0.002 RESID 56 (K): CA 58.003 58.003 57.799 0.204 RESID 56 (K): CB 31.637 31.637 32.382 -0.745 RESID 56 (K): H 8.331 8.331 8.244 0.087 RESID 57 (G): N 111.152 111.152 111.331 -0.179 RESID 57 (G): C 174.253 174.253 174.170 0.083 RESID 57 (G): CA 45.360 45.360 44.621 0.739 RESID 57 (G): H 8.651 8.651 8.852 -0.201 RESID 58 (A): N 123.085 123.085 122.736 0.349 RESID 58 (A): HA 4.383 4.383 4.458 -0.075 RESID 58 (A): C 177.125 177.125 177.082 0.043 RESID 58 (A): CA 52.354 52.354 51.426 0.928 RESID 58 (A): CB 19.617 19.617 19.675 -0.058 RESID 58 (A): H 7.839 7.839 7.569 0.270 RESID 59 (S): N 115.088 115.088 115.261 -0.173 RESID 59 (S): HA 4.688 4.688 4.385 0.303 RESID 59 (S): C 171.885 171.885 173.280 -1.395 RESID 59 (S): CA 56.951 56.951 58.233 -1.282 RESID 59 (S): CB 63.123 63.123 63.135 -0.012 RESID 59 (S): H 8.186 8.186 8.263 -0.077 RESID 60 (P): HA 4.349 4.349 4.400 -0.051 RESID 60 (P): C 177.660 177.660 177.308 0.352 RESID 60 (P): CA 64.225 64.225 63.844 0.381 RESID 60 (P): CB 31.541 31.541 32.035 -0.494 RESID 61 (G): N 111.997 111.997 111.567 0.430 RESID 61 (G): C 174.070 174.070 174.308 -0.238 RESID 61 (G): CA 45.614 45.614 44.942 0.672 RESID 61 (G): H 8.730 8.730 8.450 0.280 RESID 62 (V): N 120.539 120.539 121.935 -1.396 RESID 62 (V): HA 4.277 4.277 3.853 0.424 RESID 62 (V): C 175.277 175.277 175.143 0.134 RESID 62 (V): CA 62.927 62.927 63.739 -0.812 RESID 62 (V): CB 31.555 31.555 30.905 0.650 RESID 62 (V): H 7.573 7.573 7.416 0.157 RESID 63 (D): N 128.619 128.619 126.943 1.676 RESID 63 (D): HA 4.907 4.907 4.783 0.124 RESID 63 (D): C 176.177 176.177 175.393 0.784 RESID 63 (D): CA 55.855 55.855 54.609 1.246 RESID 63 (D): CB 44.275 44.275 43.898 0.377 RESID 63 (D): H 9.084 9.084 8.538 0.546 RESID 64 (V): N 115.687 115.687 117.705 -2.018 RESID 64 (V): HA 4.310 4.310 4.403 -0.093 RESID 64 (V): C 172.853 172.853 173.894 -1.041 RESID 64 (V): CA 61.171 61.171 60.559 0.612 RESID 64 (V): CB 35.908 35.908 36.053 -0.145 RESID 64 (V): H 7.314 7.314 7.454 -0.140 RESID 65 (V): N 124.933 124.933 122.921 2.012 RESID 65 (V): HA 5.056 5.056 4.584 0.472 RESID 65 (V): C 175.266 175.266 174.410 0.856 RESID 65 (V): CA 61.082 61.082 61.350 -0.268 RESID 65 (V): CB 36.667 36.667 34.300 2.367 RESID 65 (V): H 8.146 8.146 7.987 0.159 RESID 66 (F): N 122.916 122.916 125.676 -2.760 RESID 66 (F): HA 5.491 5.491 5.556 -0.065 RESID 66 (F): C 174.371 174.371 174.752 -0.381 RESID 66 (F): CA 56.529 56.529 56.145 0.384 RESID 66 (F): CB 44.159 44.159 42.669 1.490 RESID 66 (F): H 8.469 8.469 9.220 -0.751 RESID 67 (R): N 116.381 116.381 118.856 -2.475 RESID 67 (R): HA 4.505 4.505 4.655 -0.150 RESID 67 (R): C 173.455 173.455 174.038 -0.583 RESID 67 (R): CA 53.834 53.834 54.631 -0.797 RESID 67 (R): CB 34.898 34.898 34.052 0.846 RESID 67 (R): H 9.271 9.271 8.654 0.617 RESID 68 (D): N 121.066 121.066 122.551 -1.485 RESID 68 (D): HA 4.051 4.051 4.991 -0.940 RESID 68 (D): C 176.670 176.670 176.618 0.052 RESID 68 (D): CA 54.616 54.616 52.889 1.727 RESID 68 (D): CB 42.901 42.901 41.982 0.919 RESID 68 (D): H 7.165 7.165 7.833 -0.668 RESID 69 (L): N 124.078 124.078 123.737 0.341 RESID 69 (L): HA 4.025 4.025 4.047 -0.022 RESID 69 (L): C 177.463 177.463 178.424 -0.961 RESID 69 (L): CA 57.408 57.408 57.507 -0.099 RESID 69 (L): CB 43.149 43.149 42.045 1.104 RESID 69 (L): H 8.314 8.314 8.707 -0.393 RESID 70 (I): N 118.341 118.341 116.649 1.692 RESID 70 (I): HA 4.073 4.073 3.922 0.151 RESID 70 (I): C 177.093 177.093 175.992 1.101 RESID 70 (I): CA 61.858 61.858 63.760 -1.902 RESID 70 (I): CB 38.620 38.620 38.278 0.342 RESID 70 (I): H 8.178 8.178 7.978 0.200 RESID 71 (E): N 122.254 122.254 116.963 5.291 RESID 71 (E): HA 4.384 4.384 4.508 -0.124 RESID 71 (E): C 176.084 176.084 175.891 0.193 RESID 71 (E): CA 54.808 54.808 55.319 -0.511 RESID 71 (E): CB 28.758 28.758 29.404 -0.646 RESID 71 (E): H 8.974 8.974 8.081 0.893 RESID 72 (R): N 121.414 121.414 122.638 -1.224 RESID 72 (R): HA 3.982 3.982 4.147 -0.165 RESID 72 (R): C 176.478 176.478 177.065 -0.587 RESID 72 (R): CA 58.240 58.240 59.017 -0.777 RESID 72 (R): CB 29.964 29.964 30.384 -0.419 RESID 72 (R): H 8.052 8.052 8.690 -0.638 RESID 73 (D): N 117.425 117.425 114.950 2.475 RESID 73 (D): HA 4.451 4.451 4.433 0.018 RESID 73 (D): C 173.783 173.783 176.196 -2.413 RESID 73 (D): CA 55.074 55.074 55.476 -0.402 RESID 73 (D): CB 40.742 40.742 40.353 0.389 RESID 73 (D): H 8.455 8.455 8.469 -0.014 RESID 74 (E): N 124.050 124.050 121.606 2.444 RESID 74 (E): HA 5.499 5.499 4.603 0.896 RESID 74 (E): C 174.110 174.110 175.085 -0.975 RESID 74 (E): CA 56.478 56.478 55.921 0.557 RESID 74 (E): CB 32.446 32.446 30.151 2.295 RESID 74 (E): H 7.773 7.773 7.378 0.395 RESID 75 (N): N 119.794 119.794 120.356 -0.562 RESID 75 (N): HA 4.763 4.763 4.700 0.063 RESID 75 (N): C 171.893 171.893 172.644 -0.751 RESID 75 (N): CA 52.963 52.963 52.939 0.024 RESID 75 (N): CB 42.369 42.369 41.051 1.317 RESID 75 (N): H 8.891 8.891 8.520 0.371 RESID 76 (L): N 116.438 116.438 114.001 2.437 RESID 76 (L): HA 5.341 5.341 5.177 0.164 RESID 76 (L): C 174.630 174.630 174.540 0.090 RESID 76 (L): CA 52.828 52.828 54.864 -2.037 RESID 76 (L): CB 45.879 45.879 45.516 0.363 RESID 76 (L): H 9.166 9.166 8.410 0.756 RESID 77 (S): N 114.543 114.543 115.439 -0.896 RESID 77 (S): HA 5.432 5.432 5.161 0.271 RESID 77 (S): C 172.602 172.602 172.883 -0.281 RESID 77 (S): CA 56.593 56.593 57.499 -0.906 RESID 77 (S): CB 66.720 66.720 66.772 -0.052 RESID 77 (S): H 8.352 8.352 8.806 -0.454 RESID 78 (V): N 122.017 122.017 118.856 3.161 RESID 78 (V): HA 4.969 4.969 4.812 0.157 RESID 78 (V): C 174.861 174.861 174.140 0.721 RESID 78 (V): CA 61.184 61.184 60.109 1.075 RESID 78 (V): CB 33.312 33.312 32.854 0.458 RESID 78 (V): H 8.306 8.306 8.661 -0.355 RESID 79 (I): N 128.458 128.458 126.644 1.814 RESID 79 (I): HA 4.721 4.721 4.749 -0.028 RESID 79 (I): C 175.639 175.639 174.755 0.884 RESID 79 (I): CA 60.244 60.244 60.421 -0.177 RESID 79 (I): CB 41.286 41.286 39.928 1.358 RESID 79 (I): H 9.193 9.193 7.738 1.455 RESID 80 (I): N 129.957 129.957 127.961 1.996 RESID 80 (I): HA 5.042 5.042 5.052 -0.010 RESID 80 (I): C 175.727 175.727 175.151 0.576 RESID 80 (I): CA 60.158 60.158 59.769 0.389 RESID 80 (I): CB 39.777 39.777 40.133 -0.356 RESID 80 (I): H 9.140 9.140 9.180 -0.040 RESID 81 (S): N 122.084 122.084 121.530 0.554 RESID 81 (S): HA 4.878 4.878 4.830 0.048 RESID 81 (S): C 172.933 172.933 172.272 0.661 RESID 81 (S): CA 56.689 56.689 57.050 -0.361 RESID 81 (S): CB 65.862 65.862 66.472 -0.611 RESID 81 (S): H 9.079 9.079 8.701 0.378 RESID 82 (E): N 121.983 121.983 121.739 0.244 RESID 82 (E): HA 4.592 4.592 4.689 -0.097 RESID 82 (E): C 176.501 176.501 175.931 0.570 RESID 82 (E): CA 56.841 56.841 54.987 1.854 RESID 82 (E): CB 30.510 30.510 31.243 -0.733 RESID 82 (E): H 8.664 8.664 8.507 0.157 RESID 83 (I): N 121.194 121.194 119.440 1.754 RESID 83 (I): HA 4.577 4.577 4.626 -0.049 RESID 83 (I): C 173.233 173.233 174.303 -1.070 RESID 83 (I): CA 58.798 58.798 57.940 0.858 RESID 83 (I): CB 39.488 39.488 37.819 1.669 RESID 83 (I): H 8.271 8.271 8.146 0.125 RESID 84 (P): HA 4.451 4.451 4.514 -0.063 RESID 84 (P): C 177.697 177.697 177.548 0.149 RESID 84 (P): CA 63.197 63.197 62.742 0.455 RESID 84 (P): CB 32.065 32.065 32.512 -0.447 RESID 85 (S): N 116.018 116.018 118.068 -2.050 RESID 85 (S): HA 4.149 4.149 4.171 -0.022 RESID 85 (S): C 174.387 174.387 175.150 -0.763 RESID 85 (S): CA 60.348 60.348 60.304 0.044 RESID 85 (S): CB 63.402 63.402 63.153 0.249 RESID 85 (S): H 8.465 8.465 8.635 -0.170 RESID 86 (D): N 118.568 118.568 118.760 -0.192 RESID 86 (D): HA 4.558 4.558 4.581 -0.023 RESID 86 (D): C 175.732 175.732 176.075 -0.343 RESID 86 (D): CA 53.810 53.810 55.296 -1.486 RESID 86 (D): CB 40.218 40.218 40.903 -0.685 RESID 86 (D): H 8.531 8.531 8.465 0.066 RESID 87 (K): N 119.225 119.225 117.141 2.084 RESID 87 (K): HA 4.682 4.682 4.800 -0.118 RESID 87 (K): C 175.814 175.814 174.798 1.016 RESID 87 (K): CA 54.861 54.861 55.138 -0.277 RESID 87 (K): CB 33.706 33.706 36.090 -2.384 RESID 87 (K): H 7.653 7.653 7.529 0.124 RESID 88 (T): N 113.175 113.175 113.860 -0.685 RESID 88 (T): HA 4.529 4.529 4.587 -0.058 RESID 88 (T): C 175.278 175.278 175.428 -0.150 RESID 88 (T): CA 60.699 60.699 59.157 1.542 RESID 88 (T): CB 70.710 70.710 71.148 -0.438 RESID 88 (T): H 8.608 8.608 7.788 0.820 RESID 89 (L): N 121.978 121.978 122.649 -0.671 RESID 89 (L): HA 3.937 3.937 3.894 0.043 RESID 89 (L): C 177.698 177.698 177.832 -0.134 RESID 89 (L): CA 57.764 57.764 58.467 -0.703 RESID 89 (L): CB 42.495 42.495 41.746 0.749 RESID 89 (L): H 7.998 7.998 8.925 -0.927 RESID 90 (T): N 106.680 106.680 108.914 -2.234 RESID 90 (T): HA 4.221 4.221 4.069 0.152 RESID 90 (T): C 176.248 176.248 175.100 1.148 RESID 90 (T): CA 63.648 63.648 65.042 -1.394 RESID 90 (T): CB 68.620 68.620 68.520 0.100 RESID 90 (T): H 7.798 7.798 7.919 -0.121 RESID 91 (D): N 120.626 120.626 119.727 0.899 RESID 91 (D): HA 4.610 4.610 4.511 0.099 RESID 91 (D): C 177.133 177.133 178.032 -0.899 RESID 91 (D): CA 55.601 55.601 55.852 -0.251 RESID 91 (D): CB 41.673 41.673 40.652 1.021 RESID 91 (D): H 7.805 7.805 7.944 -0.139 RESID 92 (L): N 120.238 120.238 119.794 0.444 RESID 92 (L): HA 4.221 4.221 4.009 0.212 RESID 92 (L): C 176.907 176.907 176.472 0.435 RESID 92 (L): CA 55.643 55.643 56.508 -0.865 RESID 92 (L): CB 41.324 41.324 42.817 -1.493 RESID 92 (L): H 8.182 8.182 8.094 0.088 RESID 93 (G): N 105.772 105.772 100.617 5.155 RESID 93 (G): C 173.853 173.853 172.142 1.711 RESID 93 (G): CA 44.028 44.028 44.755 -0.727 RESID 93 (G): H 7.713 7.713 7.418 0.295 RESID 94 (T): N 111.354 111.354 109.857 1.497 RESID 94 (T): HA 4.426 4.426 4.797 -0.371 RESID 94 (T): C 174.396 174.396 176.034 -1.638 RESID 94 (T): CA 61.220 61.220 60.633 0.587 RESID 94 (T): CB 71.400 71.400 71.867 -0.467 RESID 94 (T): H 8.842 8.842 8.210 0.632 RESID 95 (A): N 122.586 122.586 123.441 -0.855 RESID 95 (A): HA 3.326 3.326 3.868 -0.542 RESID 95 (A): C 179.120 179.120 179.567 -0.447 RESID 95 (A): CA 55.624 55.624 55.641 -0.017 RESID 95 (A): CB 16.979 16.979 17.735 -0.756 RESID 95 (A): H 8.861 8.861 8.883 -0.022 RESID 96 (T): N 110.298 110.298 114.548 -4.250 RESID 96 (T): HA 3.479 3.479 3.991 -0.512 RESID 96 (T): C 175.297 175.297 176.747 -1.450 RESID 96 (T): CA 66.314 66.314 66.746 -0.432 RESID 96 (T): CB 68.335 68.335 68.456 -0.121 RESID 96 (T): H 7.757 7.757 7.723 0.034 RESID 97 (D): N 122.829 122.829 122.558 0.271 RESID 97 (D): HA 4.412 4.412 4.615 -0.203 RESID 97 (D): C 179.693 179.693 178.723 0.970 RESID 97 (D): CA 57.994 57.994 57.349 0.645 RESID 97 (D): CB 40.531 40.531 40.743 -0.212 RESID 97 (D): H 7.448 7.448 8.092 -0.644 RESID 98 (V): N 121.175 121.175 119.705 1.470 RESID 98 (V): HA 3.482 3.482 3.739 -0.257 RESID 98 (V): C 178.667 178.667 178.073 0.594 RESID 98 (V): CA 66.557 66.557 66.899 -0.342 RESID 98 (V): CB 31.508 31.508 31.570 -0.062 RESID 98 (V): H 8.390 8.390 8.800 -0.410 RESID 99 (G): N 108.920 108.920 108.160 0.760 RESID 99 (G): C 175.133 175.133 176.184 -1.051 RESID 99 (G): CA 49.050 49.050 47.454 1.596 RESID 99 (G): H 8.630 8.630 7.955 0.675 RESID 100 (Y): N 121.598 121.598 121.990 -0.392 RESID 100 (Y): HA 4.328 4.328 4.319 0.009 RESID 100 (Y): C 179.383 179.383 178.433 0.950 RESID 100 (Y): CA 61.739 61.739 61.373 0.366 RESID 100 (Y): CB 37.099 37.099 38.178 -1.079 RESID 100 (Y): H 8.880 8.880 7.839 1.041 RESID 101 (R): N 121.436 121.436 119.594 1.842 RESID 101 (R): HA 4.087 4.087 3.985 0.102 RESID 101 (R): C 178.906 178.906 178.755 0.151 RESID 101 (R): CA 59.547 59.547 59.834 -0.287 RESID 101 (R): CB 29.623 29.623 30.071 -0.448 RESID 101 (R): H 8.102 8.102 8.387 -0.285 RESID 102 (F): N 121.581 121.581 121.982 -0.401 RESID 102 (F): HA 4.387 4.387 4.246 0.141 RESID 102 (F): C 177.731 177.731 177.101 0.630 RESID 102 (F): CA 60.006 60.006 61.123 -1.117 RESID 102 (F): CB 38.241 38.241 39.148 -0.907 RESID 102 (F): H 8.511 8.511 8.745 -0.234 RESID 103 (M): N 117.909 117.909 118.049 -0.140 RESID 103 (M): HA 3.850 3.850 3.840 0.010 RESID 103 (M): C 178.063 178.063 178.338 -0.275 RESID 103 (M): CA 57.352 57.352 57.521 -0.169 RESID 103 (M): CB 33.654 33.654 31.201 2.453 RESID 103 (M): H 8.350 8.350 7.679 0.671 RESID 104 (K): N 118.874 118.874 120.232 -1.358 RESID 104 (K): HA 4.004 4.004 3.939 0.065 RESID 104 (K): C 177.910 177.910 179.038 -1.128 RESID 104 (K): CA 59.448 59.448 59.800 -0.352 RESID 104 (K): CB 31.685 31.685 32.347 -0.662 RESID 104 (K): H 7.578 7.578 7.807 -0.229 RESID 105 (T): N 114.567 114.567 116.262 -1.695 RESID 105 (T): HA 3.949 3.949 3.921 0.028 RESID 105 (T): C 176.912 176.912 176.858 0.054 RESID 105 (T): CA 66.108 66.108 66.613 -0.505 RESID 105 (T): CB 68.909 68.909 68.482 0.427 RESID 105 (T): H 7.667 7.667 7.778 -0.111 RESID 106 (V): N 122.160 122.160 120.921 1.239 RESID 106 (V): HA 3.491 3.491 3.443 0.048 RESID 106 (V): C 178.950 178.950 178.177 0.773 RESID 106 (V): CA 65.824 65.824 65.909 -0.086 RESID 106 (V): CB 31.509 31.509 31.467 0.042 RESID 106 (V): H 7.600 7.600 7.907 -0.307 RESID 107 (N): N 120.741 120.741 118.425 2.316 RESID 107 (N): HA 4.490 4.490 4.358 0.132 RESID 107 (N): C 178.483 178.483 176.694 1.789 RESID 107 (N): CA 55.942 55.942 55.538 0.404 RESID 107 (N): CB 37.890 37.890 37.675 0.215 RESID 107 (N): H 8.501 8.501 8.379 0.122 RESID 108 (D): N 121.211 121.211 120.270 0.941 RESID 108 (D): HA 4.480 4.480 4.307 0.173 RESID 108 (D): C 177.598 177.598 177.502 0.096 RESID 108 (D): CA 56.367 56.367 56.977 -0.610 RESID 108 (D): CB 40.242 40.242 40.856 -0.614 RESID 108 (D): H 8.824 8.824 8.201 0.623 RESID 109 (A): N 121.181 121.181 118.145 3.036 RESID 109 (A): HA 4.392 4.392 4.527 -0.135 RESID 109 (A): C 177.936 177.936 177.524 0.412 RESID 109 (A): CA 52.692 52.692 52.398 0.294 RESID 109 (A): CB 18.889 18.889 19.708 -0.819 RESID 109 (A): H 7.507 7.507 7.476 0.031 RESID 110 (S): N 113.785 113.785 113.585 0.200 RESID 110 (S): HA 4.537 4.537 4.581 -0.044 RESID 110 (S): C 174.252 174.252 175.190 -0.938 RESID 110 (S): CA 58.565 58.565 57.811 0.754 RESID 110 (S): CB 64.795 64.795 64.181 0.614 RESID 110 (S): H 7.611 7.611 7.791 -0.180 RESID 111 (Q): N 119.994 119.994 119.939 0.055 RESID 111 (Q): HA 4.423 4.423 4.173 0.250 RESID 111 (Q): C 176.441 176.441 176.929 -0.488 RESID 111 (Q): CA 55.792 55.792 57.346 -1.554 RESID 111 (Q): CB 28.843 28.843 28.844 -0.001 RESID 111 (Q): H 8.414 8.414 7.958 0.456 RESID 112 (G): N 107.948 107.948 108.717 -0.769 RESID 112 (G): C 174.406 174.406 174.578 -0.172 RESID 112 (G): CA 45.942 45.942 46.003 -0.061 RESID 112 (G): H 8.467 8.467 8.627 -0.160 RESID 113 (D): N 119.500 119.500 118.838 0.662 RESID 113 (D): HA 4.556 4.556 4.811 -0.255 RESID 113 (D): C 175.438 175.438 175.965 -0.527 RESID 113 (D): CA 54.680 54.680 54.484 0.196 RESID 113 (D): CB 40.194 40.194 41.667 -1.473 RESID 113 (D): H 8.423 8.423 8.476 -0.053 RESID 114 (R): N 118.992 118.992 120.835 -1.843 RESID 114 (R): HA 5.061 5.061 4.233 0.828 RESID 114 (R): C 175.699 175.699 175.200 0.499 RESID 114 (R): CA 55.043 55.043 56.971 -1.928 RESID 114 (R): CB 32.640 32.640 30.917 1.723 RESID 114 (R): H 7.507 7.507 8.134 -0.627 RESID 115 (Q): N 121.149 121.149 120.260 0.889 RESID 115 (Q): HA 4.669 4.669 4.633 0.036 RESID 115 (Q): C 173.696 173.696 174.277 -0.581 RESID 115 (Q): CA 54.557 54.557 54.484 0.073 RESID 115 (Q): CB 32.073 32.073 33.286 -1.213 RESID 115 (Q): H 8.814 8.814 8.105 0.709 RESID 116 (A): N 129.789 129.789 127.773 2.016 RESID 116 (A): HA 5.316 5.316 5.186 0.130 RESID 116 (A): C 176.503 176.503 176.403 0.100 RESID 116 (A): CA 50.814 50.814 50.468 0.346 RESID 116 (A): CB 21.042 21.042 20.339 0.703 RESID 116 (A): H 9.836 9.836 8.617 1.219 RESID 117 (E): N 122.780 122.780 124.392 -1.612 RESID 117 (E): HA 4.603 4.603 4.629 -0.026 RESID 117 (E): C 174.361 174.361 175.032 -0.671 RESID 117 (E): CA 54.320 54.320 54.682 -0.362 RESID 117 (E): CB 33.312 33.312 33.049 0.263 RESID 117 (E): H 9.252 9.252 8.341 0.911 RESID 118 (L): N 127.043 127.043 128.789 -1.746 RESID 118 (L): HA 4.307 4.307 4.404 -0.097 RESID 118 (L): C 176.338 176.338 176.312 0.026 RESID 118 (L): CA 55.522 55.522 55.095 0.427 RESID 118 (L): CB 42.641 42.641 41.999 0.642 RESID 118 (L): H 8.765 8.765 8.784 -0.019 RESID 119 (I): N 128.101 128.101 128.258 -0.157 RESID 119 (I): HA 4.096 4.096 3.814 0.282 RESID 119 (I): C 175.634 175.634 176.279 -0.645 RESID 119 (I): CA 62.403 62.403 63.349 -0.946 RESID 119 (I): CB 39.058 39.058 38.506 0.552 RESID 119 (I): H 9.244 9.244 8.767 0.477 RESID 120 (N): N 114.715 114.715 114.404 0.311 RESID 120 (N): HA 4.955 4.955 4.813 0.142 RESID 120 (N): C 172.326 172.326 172.512 -0.186 RESID 120 (N): CA 53.373 53.373 52.209 1.164 RESID 120 (N): CB 42.887 42.887 40.461 2.426 RESID 120 (N): H 7.989 7.989 7.966 0.023 RESID 121 (A): N 125.011 125.011 122.553 2.458 RESID 121 (A): HA 5.457 5.457 5.282 0.175 RESID 121 (A): C 175.068 175.068 175.347 -0.279 RESID 121 (A): CA 51.359 51.359 51.574 -0.215 RESID 121 (A): CB 22.409 22.409 21.284 1.125 RESID 121 (A): H 8.182 8.182 8.364 -0.182 RESID 122 (E): N 121.148 121.148 120.263 0.885 RESID 122 (E): HA 4.695 4.695 4.621 0.074 RESID 122 (E): C 173.666 173.666 173.925 -0.259 RESID 122 (E): CA 55.093 55.093 54.811 0.282 RESID 122 (E): CB 34.510 34.510 34.413 0.097 RESID 122 (E): H 8.817 8.817 8.436 0.381 RESID 123 (A): N 124.441 124.441 123.273 1.168 RESID 123 (A): HA 5.527 5.527 5.412 0.115 RESID 123 (A): C 176.479 176.479 176.629 -0.150 RESID 123 (A): CA 51.131 51.131 50.652 0.479 RESID 123 (A): CB 22.851 22.851 21.796 1.055 RESID 123 (A): H 8.860 8.860 8.384 0.476 RESID 124 (R): N 120.892 120.892 120.029 0.863 RESID 124 (R): HA 4.823 4.823 4.747 0.076 RESID 124 (R): C 172.820 172.820 174.492 -1.672 RESID 124 (R): CA 54.772 54.772 54.625 0.147 RESID 124 (R): CB 33.270 33.270 34.183 -0.913 RESID 124 (R): H 9.209 9.209 8.996 0.213 RESID 125 (D): N 122.706 122.706 123.815 -1.109 RESID 125 (D): HA 5.239 5.239 5.536 -0.297 RESID 125 (D): C 176.097 176.097 175.579 0.518 RESID 125 (D): CA 52.944 52.944 53.620 -0.676 RESID 125 (D): CB 43.138 43.138 42.049 1.089 RESID 125 (D): H 8.633 8.633 8.731 -0.098 RESID 126 (E): N 126.120 126.120 126.256 -0.136 RESID 126 (E): HA 4.705 4.705 4.718 -0.013 RESID 126 (E): C 175.768 175.768 176.108 -0.340 RESID 126 (E): CA 55.017 55.017 55.473 -0.456 RESID 126 (E): CB 30.424 30.424 33.621 -3.197 RESID 126 (E): H 9.152 9.152 9.371 -0.219 RESID 127 (D): N 126.277 126.277 123.482 2.795 RESID 127 (D): HA 4.354 4.354 4.349 0.005 RESID 127 (D): C 175.414 175.414 176.569 -1.155 RESID 127 (D): CA 55.390 55.390 55.019 0.371 RESID 127 (D): CB 40.242 40.242 39.129 1.113 RESID 127 (D): H 9.067 9.067 9.259 -0.192 RESID 128 (G): N 106.859 106.859 103.262 3.597 RESID 128 (G): C 173.761 173.761 174.365 -0.604 RESID 128 (G): CA 45.242 45.242 45.485 -0.243 RESID 128 (G): H 9.008 9.008 8.792 0.216 RESID 129 (Q): N 123.033 123.033 119.559 3.474 RESID 129 (Q): HA 4.383 4.383 4.493 -0.110 RESID 129 (Q): C 173.901 173.901 174.058 -0.157 RESID 129 (Q): CA 53.936 53.936 54.590 -0.654 RESID 129 (Q): CB 29.183 29.183 31.194 -2.011 RESID 129 (Q): H 7.825 7.825 8.037 -0.212 RESID 130 (V): N 128.263 128.263 121.737 6.526 RESID 130 (V): HA 4.872 4.872 4.951 -0.079 RESID 130 (V): C 175.591 175.591 174.896 0.695 RESID 130 (V): CA 62.103 62.103 61.260 0.843 RESID 130 (V): CB 32.373 32.373 32.923 -0.550 RESID 130 (V): H 8.330 8.330 8.469 -0.139 RESID 131 (Y): N 126.702 126.702 125.273 1.429 RESID 131 (Y): HA 5.050 5.050 4.887 0.163 RESID 131 (Y): C 175.477 175.477 174.824 0.653 RESID 131 (Y): CA 56.423 56.423 56.218 0.205 RESID 131 (Y): CB 41.489 41.489 40.621 0.868 RESID 131 (Y): H 9.136 9.136 9.445 -0.309 RESID 132 (Y): N 121.626 121.626 123.997 -2.371 RESID 132 (Y): HA 5.830 5.830 5.088 0.742 RESID 132 (Y): C 175.368 175.368 175.613 -0.245 RESID 132 (Y): CA 54.068 54.068 56.039 -1.971 RESID 132 (Y): CB 39.317 39.317 40.276 -0.959 RESID 132 (Y): H 9.577 9.577 9.566 0.011 RESID 133 (T): N 120.018 120.018 121.265 -1.247 RESID 133 (T): HA 5.486 5.486 4.600 0.886 RESID 133 (T): C 174.327 174.327 173.038 1.289 RESID 133 (T): CA 61.648 61.648 62.316 -0.668 RESID 133 (T): CB 69.622 69.622 69.778 -0.156 RESID 133 (T): H 9.351 9.351 9.347 0.004 RESID 134 (L): N 127.249 127.249 128.403 -1.154 RESID 134 (L): HA 5.295 5.295 4.782 0.513 RESID 134 (L): C 174.347 174.347 174.470 -0.123 RESID 134 (L): CA 52.628 52.628 54.335 -1.707 RESID 134 (L): CB 44.535 44.535 45.271 -0.736 RESID 134 (L): H 10.010 10.010 9.498 0.512 RESID 135 (E): N 124.969 124.969 125.488 -0.519 RESID 135 (E): HA 5.578 5.578 4.782 0.796 RESID 135 (E): C 175.635 175.635 174.799 0.836 RESID 135 (E): CA 54.139 54.139 54.812 -0.673 RESID 135 (E): CB 32.163 32.163 32.579 -0.416 RESID 135 (E): H 9.109 9.109 8.993 0.116 RESID 136 (Y): N 125.868 125.868 123.008 2.860 RESID 136 (Y): HA 5.275 5.275 5.595 -0.320 RESID 136 (Y): C 170.317 170.317 172.721 -2.404 RESID 136 (Y): CA 56.011 56.011 55.819 0.192 RESID 136 (Y): CB 42.516 42.516 42.318 0.198 RESID 136 (Y): H 8.973 8.973 8.574 0.399 RESID 137 (R): N 115.256 115.256 116.953 -1.697 RESID 137 (R): HA 5.077 5.077 4.518 0.559 RESID 137 (R): C 173.643 173.643 174.169 -0.526 RESID 137 (R): CA 53.123 53.123 54.572 -1.449 RESID 137 (R): CB 33.185 33.185 34.388 -1.203 RESID 137 (R): H 8.920 8.920 8.620 0.300 RESID 138 (V): N 119.767 119.767 121.340 -1.573 RESID 138 (V): HA 4.786 4.786 4.828 -0.042 RESID 138 (V): C 174.355 174.355 174.910 -0.555 RESID 138 (V): CA 61.783 61.783 61.316 0.467 RESID 138 (V): CB 34.162 34.162 33.149 1.013 RESID 138 (V): H 8.430 8.430 8.578 -0.148 RESID 139 (L): N 129.915 129.915 125.591 4.324 RESID 139 (L): HA 5.085 5.085 5.170 -0.085 RESID 139 (L): C 176.376 176.376 174.753 1.623 RESID 139 (L): CA 54.659 54.659 54.328 0.331 RESID 139 (L): CB 44.122 44.122 45.414 -1.292 RESID 139 (L): H 9.333 9.333 8.514 0.819 RESID 140 (V): N 120.956 120.956 121.888 -0.932 RESID 140 (V): HA 4.375 4.375 4.417 -0.042 RESID 140 (V): C 177.264 177.264 176.990 0.274 RESID 140 (V): CA 61.468 61.468 60.810 0.658 RESID 140 (V): CB 32.874 32.874 32.876 -0.002 RESID 140 (V): H 8.655 8.655 8.192 0.463 RESID 141 (G): N 119.059 119.059 118.154 0.905 RESID 141 (G): C 174.482 174.482 174.082 0.400 RESID 141 (G): CA 47.168 47.168 46.691 0.477 RESID 141 (G): H 8.940 8.940 8.739 0.201 RESID 142 (D): N 124.652 124.652 124.727 -0.075 RESID 142 (D): HA 4.634 4.634 4.764 -0.130 RESID 142 (D): C 175.588 175.588 175.236 0.352 RESID 142 (D): CA 54.390 54.390 53.572 0.818 RESID 142 (D): CB 41.264 41.264 40.801 0.463 RESID 142 (D): H 8.722 8.722 8.486 0.236 RESID 143 (N): N 118.203 118.203 118.805 -0.602 RESID 143 (N): HA 4.927 4.927 5.041 -0.114 RESID 143 (N): C 174.095 174.095 173.631 0.464 RESID 143 (N): CA 52.406 52.406 52.133 0.273 RESID 143 (N): CB 41.063 41.063 41.498 -0.435 RESID 143 (N): H 8.023 8.023 8.234 -0.211 RESID 144 (V): N 123.424 123.424 121.269 2.155 RESID 144 (V): HA 4.080 4.080 3.960 0.120 RESID 144 (V): C 175.767 175.767 175.418 0.349 RESID 144 (V): CA 63.309 63.309 62.865 0.444 RESID 144 (V): H 8.857 8.857 8.472 0.385 RESID 145 (E): N 130.709 130.709 128.575 2.134 RESID 145 (E): HA 4.405 4.405 4.168 0.237 RESID 145 (E): C 176.522 176.522 176.092 0.430 RESID 145 (E): CA 57.964 57.964 58.601 -0.637 RESID 145 (E): CB 32.355 32.355 31.316 1.040 RESID 145 (E): H 9.487 9.487 9.102 0.385 RESID 146 (R): N 113.222 113.222 112.010 1.212 RESID 146 (R): HA 5.061 5.061 4.363 0.698 RESID 146 (R): C 172.055 172.055 173.969 -1.914 RESID 146 (R): CA 54.381 54.381 55.314 -0.933 RESID 146 (R): CB 32.991 32.991 31.492 1.499 RESID 146 (R): H 7.657 7.657 7.647 0.010 RESID 147 (H): N 125.158 125.158 117.202 7.956 RESID 147 (H): HA 4.632 4.632 4.380 0.252 RESID 147 (H): C 172.407 172.407 172.971 -0.564 RESID 147 (H): CA 54.196 54.196 54.700 -0.504 RESID 147 (H): CB 31.936 31.936 31.368 0.568 RESID 147 (H): H 9.295 9.295 7.950 1.345 RESID 148 (D): N 122.383 122.383 120.959 1.424 RESID 148 (D): HA 6.127 6.127 5.085 1.042 RESID 148 (D): C 174.350 174.350 173.585 0.765 RESID 148 (D): CA 51.947 51.947 52.645 -0.698 RESID 148 (D): CB 42.968 42.968 44.161 -1.193 RESID 148 (D): H 8.879 8.879 8.181 0.698 RESID 149 (L): N 121.444 121.444 124.051 -2.607 RESID 149 (L): HA 5.289 5.289 4.982 0.307 RESID 149 (L): C 174.289 174.289 174.181 0.108 RESID 149 (L): CA 53.858 53.858 53.209 0.649 RESID 149 (L): CB 47.868 47.868 46.131 1.737 RESID 149 (L): H 8.916 8.916 8.367 0.549 RESID 150 (A): N 128.498 128.498 128.552 -0.054 RESID 150 (A): HA 6.030 6.030 5.537 0.493 RESID 150 (A): C 176.044 176.044 175.474 0.570 RESID 150 (A): CA 49.401 49.401 49.903 -0.502 RESID 150 (A): CB 21.823 21.823 22.483 -0.660 RESID 150 (A): H 9.920 9.920 9.281 0.639 RESID 151 (S): N 116.937 116.937 118.585 -1.648 RESID 151 (S): HA 5.812 5.812 5.548 0.264 RESID 151 (S): C 173.367 173.367 173.401 -0.034 RESID 151 (S): CA 56.394 56.394 56.514 -0.120 RESID 151 (S): CB 65.448 65.448 65.094 0.354 RESID 151 (S): H 9.360 9.360 8.236 1.124 RESID 152 (V): N 126.011 126.011 128.469 -2.458 RESID 152 (V): HA 5.409 5.409 4.940 0.469 RESID 152 (V): C 175.735 175.735 174.838 0.897 RESID 152 (V): CA 60.163 60.163 61.012 -0.849 RESID 152 (V): CB 35.920 35.920 34.309 1.611 RESID 152 (V): H 9.558 9.558 9.190 0.368 RESID 153 (T): N 118.998 118.998 123.726 -4.728 RESID 153 (T): HA 4.723 4.723 4.962 -0.239 RESID 153 (T): C 171.746 171.746 173.557 -1.811 RESID 153 (T): CA 61.221 61.221 60.983 0.238 RESID 153 (T): CB 69.300 69.300 72.296 -2.996 RESID 153 (T): H 8.960 8.960 9.220 -0.260 RESID 154 (T): N 109.883 109.883 116.946 -7.063 RESID 154 (T): HA 5.636 5.636 5.354 0.282 RESID 154 (T): C 173.904 173.904 173.834 0.070 RESID 154 (T): CA 58.391 58.391 59.821 -1.430 RESID 154 (T): CB 71.387 71.387 70.368 1.019 RESID 154 (T): H 7.940 7.940 8.350 -0.410 RESID 155 (N): N 115.138 115.138 120.608 -5.470 RESID 155 (N): HA 4.906 4.906 4.800 0.106 RESID 155 (N): C 174.994 174.994 174.868 0.126 RESID 155 (N): CA 54.345 54.345 53.502 0.843 RESID 155 (N): CB 41.807 41.807 40.488 1.319 RESID 155 (N): H 8.938 8.938 8.361 0.577 RESID 156 (R): N 125.040 125.040 126.224 -1.184 RESID 156 (R): HA 3.957 3.957 3.969 -0.012 RESID 156 (R): C 175.870 175.870 176.083 -0.213 RESID 156 (R): CA 57.124 57.124 57.359 -0.235 RESID 156 (R): CB 27.659 27.659 28.464 -0.805 RESID 156 (R): H 9.364 9.364 9.187 0.177 RESID 157 (G): N 104.408 104.408 102.183 2.225 RESID 157 (G): C 173.563 173.563 173.842 -0.279 RESID 157 (G): CA 45.821 45.821 44.965 0.856 RESID 157 (G): H 8.862 8.862 8.441 0.421 RESID 158 (K): N 117.999 117.999 120.339 -2.340 RESID 158 (K): HA 4.960 4.960 4.674 0.286 RESID 158 (K): C 174.527 174.527 174.923 -0.396 RESID 158 (K): CA 53.722 53.722 54.985 -1.263 RESID 158 (K): CB 34.864 34.864 35.022 -0.158 RESID 158 (K): H 7.718 7.718 7.870 -0.152 RESID 159 (L): N 124.332 124.332 125.089 -0.757 RESID 159 (L): HA 4.630 4.630 4.525 0.105 RESID 159 (L): C 175.337 175.337 175.185 0.152 RESID 159 (L): CA 54.238 54.238 54.047 0.190 RESID 159 (L): CB 43.872 43.872 43.851 0.021 RESID 159 (L): H 9.006 9.006 9.108 -0.102 RESID 160 (I): N 128.619 128.619 127.093 1.526 RESID 160 (I): HA 4.729 4.729 4.494 0.235 RESID 160 (I): C 173.414 173.414 174.700 -1.286 RESID 160 (I): CA 61.233 61.233 60.401 0.833 RESID 160 (I): CB 40.184 40.184 40.643 -0.459 RESID 160 (I): H 9.129 9.129 9.052 0.077 RESID 161 (T): N 122.266 122.266 123.246 -0.980 RESID 161 (T): HA 4.797 4.797 5.344 -0.547 RESID 161 (T): C 171.903 171.903 173.296 -1.393 RESID 161 (T): CA 61.666 61.666 61.013 0.653 RESID 161 (T): CB 70.025 70.025 71.331 -1.306 RESID 161 (T): H 8.818 8.818 8.414 0.404 RESID 162 (F): N 130.742 130.742 126.899 3.843 RESID 162 (F): HA 4.790 4.790 4.720 0.070 RESID 162 (F): C 173.404 173.404 173.464 -0.060 RESID 162 (F): CA 55.220 55.220 55.777 -0.557 RESID 162 (F): CB 39.740 39.740 41.164 -1.424 RESID 162 (F): H 9.219 9.219 8.890 0.329 RESID 163 (D): N 127.154 127.154 128.289 -1.135 RESID 163 (D): HA 4.956 4.956 5.274 -0.318 RESID 163 (D): C 174.933 174.933 174.662 0.271 RESID 163 (D): CA 53.410 53.410 52.930 0.480 RESID 163 (D): CB 43.324 43.324 42.500 0.824 RESID 163 (D): H 8.862 8.862 8.510 0.352 RESID 164 (L): N 131.658 131.658 127.579 4.079 RESID 164 (L): HA 4.595 4.595 4.750 -0.155 RESID 164 (L): C 174.511 174.511 175.425 -0.914 RESID 164 (L): CA 53.971 53.971 54.262 -0.291 RESID 164 (L): CB 43.097 43.097 44.997 -1.900 RESID 164 (L): H 8.938 8.938 8.737 0.201 RESID 165 (S): N 114.966 114.966 117.181 -2.215 RESID 165 (S): HA 5.186 5.186 5.251 -0.065 RESID 165 (S): C 173.417 173.417 173.591 -0.174 RESID 165 (S): CA 56.600 56.600 57.102 -0.503 RESID 165 (S): CB 67.205 67.205 66.273 0.932 RESID 165 (S): H 8.995 8.995 9.015 -0.020 RESID 166 (T): N 118.620 118.620 119.704 -1.084 RESID 166 (T): HA 5.144 5.144 4.769 0.375 RESID 166 (T): C 173.151 173.151 173.310 -0.159 RESID 166 (T): CA 60.362 60.362 61.393 -1.031 RESID 166 (T): CB 69.214 69.214 73.107 -3.893 RESID 166 (T): H 8.614 8.614 7.978 0.636 RESID 167 (A): N 124.595 124.595 124.174 0.421 RESID 167 (A): HA 4.605 4.605 4.238 0.367 RESID 167 (A): C 179.460 179.460 178.652 0.808 RESID 167 (A): CA 51.556 51.556 52.793 -1.237 RESID 167 (A): CB 20.258 20.258 19.426 0.832 RESID 167 (A): H 8.107 8.107 8.579 -0.472 RESID 168 (E): N 123.906 123.906 122.377 1.529 RESID 168 (E): HA 4.498 4.498 3.619 0.879 RESID 168 (E): C 178.587 178.587 177.612 0.975 RESID 168 (E): CA 58.946 58.946 58.841 0.105 RESID 168 (E): CB 28.707 28.707 28.885 -0.178 RESID 168 (E): H 8.471 8.471 8.883 -0.412 RESID 169 (D): N 114.005 114.005 121.094 -7.089 RESID 169 (D): HA 4.483 4.483 4.443 0.040 RESID 169 (D): C 177.260 177.260 177.475 -0.215 RESID 169 (D): CA 55.918 55.918 56.527 -0.609 RESID 169 (D): CB 40.085 40.085 40.247 -0.162 RESID 169 (D): H 8.575 8.575 8.746 -0.171 RESID 170 (R): N 118.283 118.283 117.557 0.726 RESID 170 (R): HA 4.331 4.331 4.460 -0.129 RESID 170 (R): C 177.094 177.094 177.853 -0.759 RESID 170 (R): CA 55.836 55.836 56.733 -0.897 RESID 170 (R): CB 31.984 31.984 30.564 1.420 RESID 170 (R): H 7.663 7.663 8.085 -0.422 RESID 171 (W): N 122.336 122.336 122.741 -0.405 RESID 171 (W): HA 3.910 3.910 4.499 -0.589 RESID 171 (W): C 175.820 175.820 176.568 -0.748 RESID 171 (W): CA 60.876 60.876 61.029 -0.153 RESID 171 (W): CB 29.408 29.408 29.418 -0.010 RESID 171 (W): H 7.689 7.689 8.277 -0.588 RESID 172 (D): N 114.179 114.179 116.606 -2.427 RESID 172 (D): HA 4.017 4.017 4.530 -0.513 RESID 172 (D): C 178.442 178.442 178.216 0.226 RESID 172 (D): CA 57.503 57.503 57.134 0.369 RESID 172 (D): CB 40.164 40.164 40.606 -0.442 RESID 172 (D): H 8.690 8.690 8.079 0.611 RESID 173 (T): N 114.661 114.661 114.930 -0.269 RESID 173 (T): HA 3.990 3.990 4.146 -0.156 RESID 173 (T): C 175.985 175.985 175.983 0.002 RESID 173 (T): CA 65.585 65.585 65.675 -0.090 RESID 173 (T): CB 69.076 69.076 69.104 -0.028 RESID 173 (T): H 7.635 7.635 7.813 -0.178 RESID 174 (V): N 113.687 113.687 112.551 1.136 RESID 174 (V): HA 4.277 4.277 4.345 -0.068 RESID 174 (V): C 176.185 176.185 174.998 1.187 RESID 174 (V): CA 61.444 61.444 60.443 1.001 RESID 174 (V): CB 33.153 33.153 30.676 2.477 RESID 174 (V): H 7.447 7.447 7.990 -0.543 RESID 175 (K): N 123.084 123.084 120.738 2.346 RESID 175 (K): HA 2.844 2.844 3.516 -0.672 RESID 175 (K): C 177.321 177.321 177.789 -0.468 RESID 175 (K): CA 60.219 60.219 59.609 0.610 RESID 175 (K): CB 30.195 30.195 31.790 -1.595 RESID 175 (K): H 7.548 7.548 7.166 0.382 RESID 176 (S): N 114.046 114.046 114.789 -0.743 RESID 176 (S): HA 3.820 3.820 4.195 -0.375 RESID 176 (S): C 176.927 176.927 176.208 0.719 RESID 176 (S): CA 61.600 61.600 59.780 1.820 RESID 176 (S): CB 62.048 62.048 62.803 -0.755 RESID 176 (S): H 8.161 8.161 7.973 0.188 RESID 177 (L): N 126.125 126.125 123.642 2.483 RESID 177 (L): HA 4.173 4.173 3.752 0.421 RESID 177 (L): C 178.403 178.403 177.884 0.519 RESID 177 (L): CA 57.702 57.702 57.630 0.072 RESID 177 (L): CB 41.076 41.076 41.281 -0.205 RESID 177 (L): H 7.587 7.587 6.968 0.619 RESID 178 (F): N 119.582 119.582 117.154 2.428 RESID 178 (F): HA 4.282 4.282 3.905 0.377 RESID 178 (F): C 177.277 177.277 177.659 -0.382 RESID 178 (F): CA 58.710 58.710 61.831 -3.121 RESID 178 (F): CB 35.540 35.540 37.587 -2.047 RESID 178 (F): H 9.067 9.067 6.706 2.361 RESID 179 (D): N 120.599 120.599 119.156 1.443 RESID 179 (D): HA 4.340 4.340 4.378 -0.038 RESID 179 (D): C 179.216 179.216 178.617 0.599 RESID 179 (D): CA 57.902 57.902 57.192 0.710 RESID 179 (D): CB 40.957 40.957 40.484 0.473 RESID 179 (D): H 8.578 8.578 7.630 0.948 RESID 180 (T): N 118.300 118.300 117.097 1.203 RESID 180 (T): HA 3.849 3.849 4.053 -0.204 RESID 180 (T): C 176.875 176.875 176.903 -0.028 RESID 180 (T): CA 66.977 66.977 66.705 0.272 RESID 180 (T): CB 68.886 68.886 68.725 0.161 RESID 180 (T): H 7.771 7.771 8.411 -0.640 RESID 181 (V): N 123.234 123.234 121.998 1.236 RESID 181 (V): HA 3.594 3.594 3.700 -0.106 RESID 181 (V): C 180.016 180.016 177.971 2.045 RESID 181 (V): CA 66.756 66.756 66.319 0.437 RESID 181 (V): CB 31.712 31.712 30.995 0.717 RESID 181 (V): H 8.831 8.831 8.241 0.590 RESID 182 (A): N 124.654 124.654 121.362 3.292 RESID 182 (A): HA 4.262 4.262 3.544 0.718 RESID 182 (A): C 180.510 180.510 179.577 0.933 RESID 182 (A): CA 56.459 56.459 54.654 1.805 RESID 182 (A): CB 17.563 17.563 18.282 -0.719 RESID 182 (A): H 9.662 9.662 8.066 1.596 RESID 183 (S): N 112.325 112.325 112.907 -0.582 RESID 183 (S): HA 4.173 4.173 4.512 -0.339 RESID 183 (S): C 173.817 173.817 176.104 -2.287 RESID 183 (S): CA 61.155 61.155 60.735 0.420 RESID 183 (S): CB 63.140 63.140 63.917 -0.777 RESID 183 (S): H 7.988 7.988 7.970 0.018 RESID 184 (S): N 117.332 117.332 117.288 0.044 RESID 184 (S): HA 4.356 4.356 4.411 -0.055 RESID 184 (S): C 174.163 174.163 175.769 -1.606 RESID 184 (S): CA 59.502 59.502 59.941 -0.439 RESID 184 (S): CB 63.416 63.416 63.675 -0.259 RESID 184 (S): H 7.766 7.766 8.274 -0.508 RESID 185 (F): N 124.827 124.827 122.135 2.692 RESID 185 (F): HA 5.163 5.163 5.026 0.137 RESID 185 (F): C 174.545 174.545 174.991 -0.446 RESID 185 (F): CA 57.502 57.502 57.891 -0.389 RESID 185 (F): CB 38.390 38.390 39.999 -1.609 RESID 185 (F): H 7.101 7.101 7.860 -0.759 RESID 186 (H): N 127.050 127.050 119.717 7.333 RESID 186 (H): HA 5.153 5.153 4.589 0.564 RESID 186 (H): C 172.836 172.836 173.257 -0.421 RESID 186 (H): CA 54.156 54.156 54.989 -0.833 RESID 186 (H): CB 32.003 32.003 34.266 -2.263 RESID 186 (H): H 8.645 8.645 9.056 -0.411 RESID 187 (V): N 114.268 114.268 118.199 -3.931 RESID 187 (V): HA 5.160 5.160 5.133 0.027 RESID 187 (V): C 174.449 174.449 174.251 0.198 RESID 187 (V): CA 58.353 58.353 58.776 -0.423 RESID 187 (V): CB 33.409 33.409 34.983 -1.574 RESID 187 (V): H 7.466 7.466 7.251 0.215 N HA C CA CB H RESID 21 (L): 0.239 -0.143 -0.692 0.840 -0.056 0.469 RESID 22 (G): -1.625 ----- -0.108 -0.004 ----- -0.037 RESID 23 (S): 0.039 -0.148 1.094 0.396 -0.865 -0.011 RESID 24 (C): -3.336 -0.019 -0.626 -0.685 -0.638 -0.033 RESID 25 (G): -2.156 ----- 0.193 0.910 ----- 0.082 RESID 26 (G): 1.707 ----- -0.031 0.452 ----- 0.060 RESID 27 (V): -1.647 -0.020 0.582 0.334 -1.028 -0.119 RESID 28 (G): -1.203 ----- -0.995 0.789 ----- 0.067 RESID 29 (I): -3.260 0.243 -0.404 -1.525 0.552 -0.276 RESID 30 (A): 3.391 -0.194 1.400 0.720 -0.232 0.548 RESID 31 (S): -2.585 -0.060 1.641 -0.644 0.377 -0.583 RESID 32 (L): 0.682 0.132 0.190 -0.579 -0.261 0.021 RESID 33 (Q): -1.090 -0.281 -0.465 -0.502 -2.166 0.611 RESID 34 (R): 1.105 0.204 1.180 0.789 -0.159 -0.099 RESID 35 (Y): 4.933 -0.205 0.187 -0.145 -0.505 0.780 RESID 36 (S): -1.129 -0.162 -0.477 0.035 -1.370 -0.329 RESID 37 (D): 4.238 -0.290 -0.835 -0.497 -1.499 0.286 RESID 38 (T): 1.413 0.307 -0.021 -1.177 -0.219 -0.057 RESID 39 (K): 4.184 0.152 -0.788 -0.424 -0.969 0.368 RESID 40 (D): 2.652 0.297 -0.423 0.621 1.249 0.147 RESID 41 (G): 0.632 ----- -1.081 1.381 ----- -0.801 RESID 42 (Y): -4.381 -0.460 -0.050 1.599 0.135 -0.324 RESID 43 (E): -2.643 0.417 -1.132 -1.059 0.135 0.026 RESID 44 (F): -3.634 -0.389 -0.450 -0.038 -1.481 0.168 RESID 45 (L): -1.819 0.547 -1.320 -1.307 0.970 0.290 RESID 46 (Y): -5.267 -0.011 -0.732 0.094 -0.957 0.562 RESID 47 (P): ----- -0.280 -0.130 1.274 -0.960 ----- RESID 48 (N): 0.519 -0.035 -0.326 1.042 -0.030 -0.300 RESID 49 (G): 2.373 ----- 0.702 0.079 ----- 0.096 RESID 50 (W): 1.782 0.232 -0.932 1.006 -0.100 0.438 RESID 51 (I): -2.050 0.156 1.075 -0.526 0.787 0.871 RESID 52 (G): 1.933 ----- 0.147 1.768 ----- 0.639 RESID 53 (V): 2.547 -0.390 0.271 1.028 -0.707 -0.464 RESID 54 (D): 1.280 -0.142 0.609 -0.317 0.011 -0.033 RESID 55 (V): 1.676 -0.281 1.105 0.739 -0.562 -0.161 RESID 56 (K): 1.795 -0.042 -0.002 0.204 -0.745 0.087 RESID 57 (G): -0.179 ----- 0.083 0.739 ----- -0.201 RESID 58 (A): 0.349 -0.075 0.043 0.928 -0.058 0.270 RESID 59 (S): -0.173 0.303 -1.395 -1.282 -0.012 -0.077 RESID 60 (P): ----- -0.051 0.352 0.381 -0.494 ----- RESID 61 (G): 0.430 ----- -0.238 0.672 ----- 0.280 RESID 62 (V): -1.396 0.424 0.134 -0.812 0.650 0.157 RESID 63 (D): 1.676 0.124 0.784 1.246 0.377 0.546 RESID 64 (V): -2.018 -0.093 -1.041 0.612 -0.145 -0.140 RESID 65 (V): 2.012 0.472 0.856 -0.268 2.367 0.159 RESID 66 (F): -2.760 -0.065 -0.381 0.384 1.490 -0.751 RESID 67 (R): -2.475 -0.150 -0.583 -0.797 0.846 0.617 RESID 68 (D): -1.485 -0.940 0.052 1.727 0.919 -0.668 RESID 69 (L): 0.341 -0.022 -0.961 -0.099 1.104 -0.393 RESID 70 (I): 1.692 0.151 1.101 -1.902 0.342 0.200 RESID 71 (E): 5.291 -0.124 0.193 -0.511 -0.646 0.893 RESID 72 (R): -1.224 -0.165 -0.587 -0.777 -0.419 -0.638 RESID 73 (D): 2.475 0.018 -2.413 -0.402 0.389 -0.014 RESID 74 (E): 2.444 0.896 -0.975 0.557 2.295 0.395 RESID 75 (N): -0.562 0.063 -0.751 0.024 1.317 0.371 RESID 76 (L): 2.437 0.164 0.090 -2.037 0.363 0.756 RESID 77 (S): -0.896 0.271 -0.281 -0.906 -0.052 -0.454 RESID 78 (V): 3.161 0.157 0.721 1.075 0.458 -0.355 RESID 79 (I): 1.814 -0.028 0.884 -0.177 1.358 1.455 RESID 80 (I): 1.996 -0.010 0.576 0.389 -0.356 -0.040 RESID 81 (S): 0.554 0.048 0.661 -0.361 -0.611 0.378 RESID 82 (E): 0.244 -0.097 0.570 1.854 -0.733 0.157 RESID 83 (I): 1.754 -0.049 -1.070 0.858 1.669 0.125 RESID 84 (P): ----- -0.063 0.149 0.455 -0.447 ----- RESID 85 (S): -2.050 -0.022 -0.763 0.044 0.249 -0.170 RESID 86 (D): -0.192 -0.023 -0.343 -1.486 -0.685 0.066 RESID 87 (K): 2.084 -0.118 1.016 -0.277 -2.384 0.124 RESID 88 (T): -0.685 -0.058 -0.150 1.542 -0.438 0.820 RESID 89 (L): -0.671 0.043 -0.134 -0.703 0.749 -0.927 RESID 90 (T): -2.234 0.152 1.148 -1.394 0.100 -0.121 RESID 91 (D): 0.899 0.099 -0.899 -0.251 1.021 -0.139 RESID 92 (L): 0.444 0.212 0.435 -0.865 -1.493 0.088 RESID 93 (G): 5.155 ----- 1.711 -0.727 ----- 0.295 RESID 94 (T): 1.497 -0.371 -1.638 0.587 -0.467 0.632 RESID 95 (A): -0.855 -0.542 -0.447 -0.017 -0.756 -0.022 RESID 96 (T): -4.250 -0.512 -1.450 -0.432 -0.121 0.034 RESID 97 (D): 0.271 -0.203 0.970 0.645 -0.212 -0.644 RESID 98 (V): 1.470 -0.257 0.594 -0.342 -0.062 -0.410 RESID 99 (G): 0.760 ----- -1.051 1.596 ----- 0.675 RESID 100 (Y): -0.392 0.009 0.950 0.366 -1.079 1.041 RESID 101 (R): 1.842 0.102 0.151 -0.287 -0.448 -0.285 RESID 102 (F): -0.401 0.141 0.630 -1.117 -0.907 -0.234 RESID 103 (M): -0.140 0.010 -0.275 -0.169 2.453 0.671 RESID 104 (K): -1.358 0.065 -1.128 -0.352 -0.662 -0.229 RESID 105 (T): -1.695 0.028 0.054 -0.505 0.427 -0.111 RESID 106 (V): 1.239 0.048 0.773 -0.086 0.042 -0.307 RESID 107 (N): 2.316 0.132 1.789 0.404 0.215 0.122 RESID 108 (D): 0.941 0.173 0.096 -0.610 -0.614 0.623 RESID 109 (A): 3.036 -0.135 0.412 0.294 -0.819 0.031 RESID 110 (S): 0.200 -0.044 -0.938 0.754 0.614 -0.180 RESID 111 (Q): 0.055 0.250 -0.488 -1.554 -0.001 0.456 RESID 112 (G): -0.769 ----- -0.172 -0.061 ----- -0.160 RESID 113 (D): 0.662 -0.255 -0.527 0.196 -1.473 -0.053 RESID 114 (R): -1.843 0.828 0.499 -1.928 1.723 -0.627 RESID 115 (Q): 0.889 0.036 -0.581 0.073 -1.213 0.709 RESID 116 (A): 2.016 0.130 0.100 0.346 0.703 1.219 RESID 117 (E): -1.612 -0.026 -0.671 -0.362 0.263 0.911 RESID 118 (L): -1.746 -0.097 0.026 0.427 0.642 -0.019 RESID 119 (I): -0.157 0.282 -0.645 -0.946 0.552 0.477 RESID 120 (N): 0.311 0.142 -0.186 1.164 2.426 0.023 RESID 121 (A): 2.458 0.175 -0.279 -0.215 1.125 -0.182 RESID 122 (E): 0.885 0.074 -0.259 0.282 0.097 0.381 RESID 123 (A): 1.168 0.115 -0.150 0.479 1.055 0.476 RESID 124 (R): 0.863 0.076 -1.672 0.147 -0.913 0.213 RESID 125 (D): -1.109 -0.297 0.518 -0.676 1.089 -0.098 RESID 126 (E): -0.136 -0.013 -0.340 -0.456 -3.197 -0.219 RESID 127 (D): 2.795 0.005 -1.155 0.371 1.113 -0.192 RESID 128 (G): 3.597 ----- -0.604 -0.243 ----- 0.216 RESID 129 (Q): 3.474 -0.110 -0.157 -0.654 -2.011 -0.212 RESID 130 (V): 6.526 -0.079 0.695 0.843 -0.550 -0.139 RESID 131 (Y): 1.429 0.163 0.653 0.205 0.868 -0.309 RESID 132 (Y): -2.371 0.742 -0.245 -1.971 -0.959 0.011 RESID 133 (T): -1.247 0.886 1.289 -0.668 -0.156 0.004 RESID 134 (L): -1.154 0.513 -0.123 -1.707 -0.736 0.512 RESID 135 (E): -0.519 0.796 0.836 -0.673 -0.416 0.116 RESID 136 (Y): 2.860 -0.320 -2.404 0.192 0.198 0.399 RESID 137 (R): -1.697 0.559 -0.526 -1.449 -1.203 0.300 RESID 138 (V): -1.573 -0.042 -0.555 0.467 1.013 -0.148 RESID 139 (L): 4.324 -0.085 1.623 0.331 -1.292 0.819 RESID 140 (V): -0.932 -0.042 0.274 0.658 -0.002 0.463 RESID 141 (G): 0.905 ----- 0.400 0.477 ----- 0.201 RESID 142 (D): -0.075 -0.130 0.352 0.818 0.463 0.236 RESID 143 (N): -0.602 -0.114 0.464 0.273 -0.435 -0.211 RESID 144 (V): 2.155 0.120 0.349 0.444 ----- 0.385 RESID 145 (E): 2.134 0.237 0.430 -0.637 1.040 0.385 RESID 146 (R): 1.212 0.698 -1.914 -0.933 1.499 0.010 RESID 147 (H): 7.956 0.252 -0.564 -0.504 0.568 1.345 RESID 148 (D): 1.424 1.042 0.765 -0.698 -1.193 0.698 RESID 149 (L): -2.607 0.307 0.108 0.649 1.737 0.549 RESID 150 (A): -0.054 0.493 0.570 -0.502 -0.660 0.639 RESID 151 (S): -1.648 0.264 -0.034 -0.120 0.354 1.124 RESID 152 (V): -2.458 0.469 0.897 -0.849 1.611 0.368 RESID 153 (T): -4.728 -0.239 -1.811 0.238 -2.996 -0.260 RESID 154 (T): -7.063 0.282 0.070 -1.430 1.019 -0.410 RESID 155 (N): -5.470 0.106 0.126 0.843 1.319 0.577 RESID 156 (R): -1.184 -0.012 -0.213 -0.235 -0.805 0.177 RESID 157 (G): 2.225 ----- -0.279 0.856 ----- 0.421 RESID 158 (K): -2.340 0.286 -0.396 -1.263 -0.158 -0.152 RESID 159 (L): -0.757 0.105 0.152 0.190 0.021 -0.102 RESID 160 (I): 1.526 0.235 -1.286 0.833 -0.459 0.077 RESID 161 (T): -0.980 -0.547 -1.393 0.653 -1.306 0.404 RESID 162 (F): 3.843 0.070 -0.060 -0.557 -1.424 0.329 RESID 163 (D): -1.135 -0.318 0.271 0.480 0.824 0.352 RESID 164 (L): 4.079 -0.155 -0.914 -0.291 -1.900 0.201 RESID 165 (S): -2.215 -0.065 -0.174 -0.503 0.932 -0.020 RESID 166 (T): -1.084 0.375 -0.159 -1.031 -3.893 0.636 RESID 167 (A): 0.421 0.367 0.808 -1.237 0.832 -0.472 RESID 168 (E): 1.529 0.879 0.975 0.105 -0.178 -0.412 RESID 169 (D): -7.089 0.040 -0.215 -0.609 -0.162 -0.171 RESID 170 (R): 0.726 -0.129 -0.759 -0.897 1.420 -0.422 RESID 171 (W): -0.405 -0.589 -0.748 -0.153 -0.010 -0.588 RESID 172 (D): -2.427 -0.513 0.226 0.369 -0.442 0.611 RESID 173 (T): -0.269 -0.156 0.002 -0.090 -0.028 -0.178 RESID 174 (V): 1.136 -0.068 1.187 1.001 2.477 -0.543 RESID 175 (K): 2.346 -0.672 -0.468 0.610 -1.595 0.382 RESID 176 (S): -0.743 -0.375 0.719 1.820 -0.755 0.188 RESID 177 (L): 2.483 0.421 0.519 0.072 -0.205 0.619 RESID 178 (F): 2.428 0.377 -0.382 -3.121 -2.047 2.361 RESID 179 (D): 1.443 -0.038 0.599 0.710 0.473 0.948 RESID 180 (T): 1.203 -0.204 -0.028 0.272 0.161 -0.640 RESID 181 (V): 1.236 -0.106 2.045 0.437 0.717 0.590 RESID 182 (A): 3.292 0.718 0.933 1.805 -0.719 1.596 RESID 183 (S): -0.582 -0.339 -2.287 0.420 -0.777 0.018 RESID 184 (S): 0.044 -0.055 -1.606 -0.439 -0.259 -0.508 RESID 185 (F): 2.692 0.137 -0.446 -0.389 -1.609 -0.759 RESID 186 (H): 7.333 0.564 -0.421 -0.833 -2.263 -0.411 RESID 187 (V): -3.931 0.027 0.198 -0.423 -1.574 0.215 DATA CS_STAT_INFO N RMS: 2.454 ppm Count: 164 Average Difference: -0.289 +/- 2.445 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 183 Average Difference: -0.067 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 0.827 ppm Count: 168 Average Difference: 0.069 +/- 0.827 ppm DATA CS_STAT_INFO CA RMS: 0.862 ppm Count: 168 Average Difference: 0.032 +/- 0.864 ppm DATA CS_STAT_INFO CB RMS: 1.106 ppm Count: 152 Average Difference: 0.109 +/- 1.104 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 164 Average Difference: -0.141 +/- 0.493 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 20 (P): HA 4.472 4.472 4.508 -0.036 RESID 20 (P): C 177.006 177.006 178.115 -1.109 RESID 20 (P): CA 63.040 63.040 62.161 0.879 RESID 20 (P): CB 32.064 32.064 32.596 -0.532 RESID 21 (L): N 122.423 122.423 123.015 -0.592 RESID 21 (L): HA 4.341 4.341 4.017 0.324 RESID 21 (L): C 177.928 177.928 178.397 -0.469 RESID 21 (L): CA 55.318 55.318 56.019 -0.701 RESID 21 (L): CB 42.266 42.266 41.821 0.445 RESID 21 (L): H 8.551 8.551 8.384 0.167 RESID 22 (G): N 109.759 109.759 105.396 4.363 RESID 22 (G): C 174.309 174.309 174.754 -0.445 RESID 22 (G): CA 45.230 45.230 45.056 0.174 RESID 22 (G): H 8.423 8.423 7.994 0.429 RESID 23 (S): N 115.538 115.538 116.017 -0.479 RESID 23 (S): HA 4.488 4.488 4.347 0.141 RESID 23 (S): C 174.841 174.841 174.793 0.048 RESID 23 (S): CA 58.329 58.329 59.026 -0.697 RESID 23 (S): CB 63.957 63.957 63.897 0.060 RESID 23 (S): H 8.233 8.233 8.143 0.090 RESID 24 (C): N 120.699 120.699 122.382 -1.683 RESID 24 (C): HA 4.542 4.542 4.472 0.070 RESID 24 (C): C 175.079 175.079 175.654 -0.575 RESID 24 (C): CA 58.717 58.717 58.870 -0.153 RESID 24 (C): CB 27.969 27.969 28.061 -0.092 RESID 24 (C): H 8.493 8.493 8.598 -0.105 RESID 25 (G): N 110.895 110.895 111.005 -0.110 RESID 25 (G): C 174.402 174.402 174.808 -0.406 RESID 25 (G): CA 45.478 45.478 45.983 -0.504 RESID 25 (G): H 8.449 8.449 8.151 0.298 RESID 26 (G): N 108.733 108.733 109.888 -1.155 RESID 26 (G): C 174.113 174.113 174.676 -0.563 RESID 26 (G): CA 45.180 45.180 44.559 0.621 RESID 26 (G): H 8.236 8.236 8.387 -0.151 RESID 27 (V): N 118.903 118.903 117.452 1.451 RESID 27 (V): HA 4.124 4.124 4.081 0.043 RESID 27 (V): C 176.630 176.630 176.377 0.253 RESID 27 (V): CA 62.385 62.385 61.946 0.439 RESID 27 (V): CB 32.521 32.521 32.346 0.174 RESID 27 (V): H 8.019 8.019 7.596 0.423 RESID 28 (G): N 112.317 112.317 113.912 -1.595 RESID 28 (G): C 174.378 174.378 174.607 -0.229 RESID 28 (G): CA 45.346 45.346 44.386 0.960 RESID 28 (G): H 8.483 8.483 8.332 0.150 RESID 29 (I): N 119.788 119.788 123.887 -4.099 RESID 29 (I): HA 4.081 4.081 3.947 0.134 RESID 29 (I): C 176.168 176.168 175.646 0.522 RESID 29 (I): CA 61.412 61.412 62.215 -0.803 RESID 29 (I): CB 38.557 38.557 35.797 2.760 RESID 29 (I): H 7.948 7.948 8.639 -0.691 RESID 30 (A): N 126.009 126.009 130.395 -4.386 RESID 30 (A): HA 4.288 4.288 4.481 -0.193 RESID 30 (A): C 177.504 177.504 175.411 2.093 RESID 30 (A): CA 52.865 52.865 51.799 1.066 RESID 30 (A): CB 18.966 18.966 20.335 -1.369 RESID 30 (A): H 8.247 8.247 7.955 0.292 RESID 31 (S): N 113.949 113.949 116.658 -2.709 RESID 31 (S): HA 4.392 4.392 4.633 -0.241 RESID 31 (S): C 173.644 173.644 172.968 0.676 RESID 31 (S): CA 58.329 58.329 57.343 0.986 RESID 31 (S): CB 63.609 63.609 63.650 -0.041 RESID 31 (S): H 8.045 8.045 8.289 -0.244 RESID 32 (L): N 122.240 122.240 124.465 -2.225 RESID 32 (L): HA 4.545 4.545 4.247 0.298 RESID 32 (L): C 176.001 176.001 176.027 -0.026 RESID 32 (L): CA 53.877 53.877 53.701 0.176 RESID 32 (L): CB 44.245 44.245 43.358 0.887 RESID 32 (L): H 7.749 7.749 8.461 -0.712 RESID 33 (Q): N 120.685 120.685 120.483 0.202 RESID 33 (Q): HA 4.382 4.382 4.507 -0.125 RESID 33 (Q): C 172.944 172.944 173.999 -1.055 RESID 33 (Q): CA 53.461 53.461 53.995 -0.534 RESID 33 (Q): CB 30.743 30.743 32.286 -1.543 RESID 33 (Q): H 8.780 8.780 7.757 1.023 RESID 34 (R): N 120.341 120.341 123.525 -3.184 RESID 34 (R): HA 4.904 4.904 4.478 0.426 RESID 34 (R): C 175.846 175.846 175.104 0.742 RESID 34 (R): CA 55.701 55.701 55.468 0.233 RESID 34 (R): CB 32.742 32.742 31.732 1.010 RESID 34 (R): H 8.274 8.274 8.544 -0.270 RESID 35 (Y): N 128.733 128.733 129.116 -0.383 RESID 35 (Y): HA 4.558 4.558 4.811 -0.253 RESID 35 (Y): C 173.307 173.307 173.317 -0.010 RESID 35 (Y): CA 57.733 57.733 57.774 -0.041 RESID 35 (Y): CB 41.583 41.583 40.804 0.779 RESID 35 (Y): H 9.104 9.104 8.612 0.492 RESID 36 (S): N 119.150 119.150 122.711 -3.561 RESID 36 (S): HA 4.786 4.786 4.983 -0.197 RESID 36 (S): C 172.002 172.002 172.539 -0.537 RESID 36 (S): CA 56.341 56.341 56.595 -0.254 RESID 36 (S): CB 65.327 65.327 66.326 -0.999 RESID 36 (S): H 7.398 7.398 8.288 -0.890 RESID 37 (D): N 124.935 124.935 124.196 0.739 RESID 37 (D): HA 4.671 4.671 5.049 -0.378 RESID 37 (D): C 176.089 176.089 176.451 -0.362 RESID 37 (D): CA 52.809 52.809 53.800 -0.991 RESID 37 (D): CB 42.465 42.465 43.617 -1.152 RESID 37 (D): H 8.607 8.607 8.449 0.158 RESID 38 (T): N 117.032 117.032 115.238 1.794 RESID 38 (T): HA 4.316 4.316 3.925 0.391 RESID 38 (T): C 175.794 175.794 175.694 0.100 RESID 38 (T): CA 63.123 63.123 64.909 -1.786 RESID 38 (T): CB 68.905 68.905 69.030 -0.125 RESID 38 (T): H 8.470 8.470 8.580 -0.110 RESID 39 (K): N 124.893 124.893 121.136 3.757 RESID 39 (K): HA 4.189 4.189 4.120 0.069 RESID 39 (K): C 177.678 177.678 177.423 0.255 RESID 39 (K): CA 58.795 58.795 59.207 -0.412 RESID 39 (K): CB 31.668 31.668 32.112 -0.444 RESID 39 (K): H 8.201 8.201 8.320 -0.119 RESID 40 (D): N 118.183 118.183 116.072 2.111 RESID 40 (D): HA 4.821 4.821 4.555 0.266 RESID 40 (D): C 176.752 176.752 177.199 -0.447 RESID 40 (D): CA 54.879 54.879 54.395 0.484 RESID 40 (D): CB 41.869 41.869 40.838 1.031 RESID 40 (D): H 8.480 8.480 7.931 0.549 RESID 41 (G): N 108.978 108.978 108.237 0.741 RESID 41 (G): C 172.396 172.396 173.318 -0.922 RESID 41 (G): CA 47.116 47.116 45.550 1.567 RESID 41 (G): H 7.421 7.421 8.383 -0.962 RESID 42 (Y): N 112.046 112.046 116.577 -4.531 RESID 42 (Y): HA 5.394 5.394 5.819 -0.425 RESID 42 (Y): C 173.028 173.028 172.921 0.107 RESID 42 (Y): CA 55.832 55.832 54.614 1.218 RESID 42 (Y): CB 41.854 41.854 41.650 0.204 RESID 42 (Y): H 7.506 7.506 7.732 -0.226 RESID 43 (E): N 117.470 117.470 120.617 -3.147 RESID 43 (E): HA 5.468 5.468 5.170 0.298 RESID 43 (E): C 173.311 173.311 174.135 -0.824 RESID 43 (E): CA 54.231 54.231 54.627 -0.396 RESID 43 (E): CB 33.625 33.625 34.252 -0.627 RESID 43 (E): H 8.934 8.934 8.873 0.061 RESID 44 (F): N 112.795 112.795 121.378 -8.583 RESID 44 (F): HA 4.842 4.842 5.030 -0.188 RESID 44 (F): C 172.776 172.776 173.004 -0.228 RESID 44 (F): CA 56.616 56.616 57.824 -1.208 RESID 44 (F): CB 40.449 40.449 43.157 -2.708 RESID 44 (F): H 8.532 8.532 8.598 -0.066 RESID 45 (L): N 119.784 119.784 125.790 -6.006 RESID 45 (L): HA 5.520 5.520 4.963 0.557 RESID 45 (L): C 174.965 174.965 175.603 -0.638 RESID 45 (L): CA 52.774 52.774 53.435 -0.661 RESID 45 (L): CB 44.650 44.650 42.711 1.939 RESID 45 (L): H 9.241 9.241 8.031 1.210 RESID 46 (Y): N 113.008 113.008 119.948 -6.940 RESID 46 (Y): HA 4.913 4.913 4.380 0.533 RESID 46 (Y): C 171.354 171.354 172.434 -1.080 RESID 46 (Y): CA 54.757 54.757 53.799 0.958 RESID 46 (Y): CB 38.147 38.147 38.464 -0.317 RESID 46 (Y): H 8.951 8.951 8.367 0.584 RESID 47 (P): HA 4.007 4.007 3.969 0.038 RESID 47 (P): C 176.165 176.165 176.265 -0.100 RESID 47 (P): CA 63.318 63.318 62.441 0.877 RESID 47 (P): CB 31.340 31.340 32.038 -0.698 RESID 48 (N): N 119.923 119.923 118.621 1.302 RESID 48 (N): HA 4.263 4.263 4.454 -0.191 RESID 48 (N): C 176.347 176.347 176.245 0.102 RESID 48 (N): CA 55.201 55.201 53.489 1.712 RESID 48 (N): CB 38.588 38.588 39.382 -0.794 RESID 48 (N): H 8.163 8.163 7.797 0.366 RESID 49 (G): N 111.442 111.442 108.680 2.762 RESID 49 (G): C 174.985 174.985 174.891 0.094 RESID 49 (G): CA 45.392 45.392 44.995 0.397 RESID 49 (G): H 8.702 8.702 8.770 -0.068 RESID 50 (W): N 122.100 122.100 120.841 1.259 RESID 50 (W): HA 5.342 5.342 5.077 0.265 RESID 50 (W): C 176.370 176.370 177.629 -1.259 RESID 50 (W): CA 57.293 57.293 57.000 0.293 RESID 50 (W): CB 30.104 30.104 29.965 0.139 RESID 50 (W): H 8.008 8.008 7.686 0.322 RESID 51 (I): N 117.163 117.163 119.287 -2.124 RESID 51 (I): HA 4.955 4.955 4.837 0.118 RESID 51 (I): C 175.549 175.549 175.000 0.549 RESID 51 (I): CA 59.228 59.228 60.004 -0.776 RESID 51 (I): CB 42.089 42.089 40.739 1.350 RESID 51 (I): H 9.249 9.249 8.550 0.699 RESID 52 (G): N 111.812 111.812 111.529 0.283 RESID 52 (G): C 173.956 173.956 173.767 0.189 RESID 52 (G): CA 45.404 45.404 44.095 1.309 RESID 52 (G): H 8.787 8.787 8.403 0.384 RESID 53 (V): N 122.174 122.174 124.087 -1.913 RESID 53 (V): HA 4.144 4.144 4.149 -0.005 RESID 53 (V): C 174.921 174.921 175.057 -0.136 RESID 53 (V): CA 60.657 60.657 61.345 -0.688 RESID 53 (V): CB 34.040 34.040 34.148 -0.108 RESID 53 (V): H 7.763 7.763 8.363 -0.600 RESID 54 (D): N 125.424 125.424 126.794 -1.370 RESID 54 (D): HA 4.589 4.589 4.627 -0.038 RESID 54 (D): C 176.890 176.890 175.675 1.215 RESID 54 (D): CA 54.450 54.450 54.108 0.342 RESID 54 (D): CB 41.173 41.173 41.804 -0.631 RESID 54 (D): H 8.425 8.425 8.566 -0.141 RESID 55 (V): N 120.335 120.335 120.429 -0.094 RESID 55 (V): HA 4.168 4.168 4.396 -0.228 RESID 55 (V): C 176.785 176.785 175.035 1.750 RESID 55 (V): CA 61.919 61.919 60.688 1.231 RESID 55 (V): CB 31.790 31.790 31.550 0.240 RESID 55 (V): H 8.215 8.215 8.410 -0.195 RESID 56 (K): N 124.881 124.881 123.455 1.426 RESID 56 (K): HA 4.202 4.202 4.330 -0.128 RESID 56 (K): C 177.828 177.828 177.859 -0.031 RESID 56 (K): CA 58.003 58.003 56.462 1.541 RESID 56 (K): CB 31.637 31.637 31.751 -0.114 RESID 56 (K): H 8.331 8.331 7.903 0.428 RESID 57 (G): N 111.152 111.152 112.201 -1.049 RESID 57 (G): C 174.253 174.253 174.030 0.223 RESID 57 (G): CA 45.360 45.360 44.806 0.554 RESID 57 (G): H 8.651 8.651 8.932 -0.281 RESID 58 (A): N 123.085 123.085 122.792 0.293 RESID 58 (A): HA 4.383 4.383 4.429 -0.046 RESID 58 (A): C 177.125 177.125 176.733 0.392 RESID 58 (A): CA 52.354 52.354 51.305 1.049 RESID 58 (A): CB 19.617 19.617 19.643 -0.026 RESID 58 (A): H 7.839 7.839 7.501 0.338 RESID 59 (S): N 115.088 115.088 116.203 -1.115 RESID 59 (S): HA 4.688 4.688 4.340 0.348 RESID 59 (S): C 171.885 171.885 172.950 -1.065 RESID 59 (S): CA 56.951 56.951 57.583 -0.631 RESID 59 (S): CB 63.123 63.123 61.739 1.384 RESID 59 (S): H 8.186 8.186 8.307 -0.121 RESID 60 (P): HA 4.349 4.349 4.196 0.153 RESID 60 (P): C 177.660 177.660 177.860 -0.200 RESID 60 (P): CA 64.225 64.225 64.296 -0.072 RESID 60 (P): CB 31.541 31.541 31.963 -0.422 RESID 61 (G): N 111.997 111.997 110.645 1.352 RESID 61 (G): C 174.070 174.070 174.127 -0.057 RESID 61 (G): CA 45.614 45.614 44.885 0.729 RESID 61 (G): H 8.730 8.730 8.518 0.212 RESID 62 (V): N 120.539 120.539 122.670 -2.131 RESID 62 (V): HA 4.277 4.277 3.778 0.499 RESID 62 (V): C 175.277 175.277 175.207 0.070 RESID 62 (V): CA 62.927 62.927 64.377 -1.450 RESID 62 (V): CB 31.555 31.555 30.927 0.628 RESID 62 (V): H 7.573 7.573 7.779 -0.206 RESID 63 (D): N 128.619 128.619 128.018 0.601 RESID 63 (D): HA 4.907 4.907 4.655 0.252 RESID 63 (D): C 176.177 176.177 175.561 0.616 RESID 63 (D): CA 55.855 55.855 54.704 1.151 RESID 63 (D): CB 44.275 44.275 43.475 0.800 RESID 63 (D): H 9.084 9.084 8.207 0.877 RESID 64 (V): N 115.687 115.687 117.465 -1.778 RESID 64 (V): HA 4.310 4.310 4.107 0.203 RESID 64 (V): C 172.853 172.853 173.719 -0.866 RESID 64 (V): CA 61.171 61.171 60.954 0.217 RESID 64 (V): CB 35.908 35.908 35.942 -0.034 RESID 64 (V): H 7.314 7.314 7.322 -0.008 RESID 65 (V): N 124.933 124.933 123.647 1.286 RESID 65 (V): HA 5.056 5.056 4.229 0.827 RESID 65 (V): C 175.266 175.266 174.026 1.240 RESID 65 (V): CA 61.082 61.082 60.866 0.216 RESID 65 (V): CB 36.667 36.667 33.056 3.611 RESID 65 (V): H 8.146 8.146 7.777 0.369 RESID 66 (F): N 122.916 122.916 126.955 -4.039 RESID 66 (F): HA 5.491 5.491 5.271 0.220 RESID 66 (F): C 174.371 174.371 174.661 -0.290 RESID 66 (F): CA 56.529 56.529 56.430 0.099 RESID 66 (F): CB 44.159 44.159 42.165 1.994 RESID 66 (F): H 8.469 8.469 8.646 -0.177 RESID 67 (R): N 116.381 116.381 120.401 -4.020 RESID 67 (R): HA 4.505 4.505 4.488 0.017 RESID 67 (R): C 173.455 173.455 173.600 -0.145 RESID 67 (R): CA 53.834 53.834 54.422 -0.588 RESID 67 (R): CB 34.898 34.898 34.268 0.630 RESID 67 (R): H 9.271 9.271 8.692 0.579 RESID 68 (D): N 121.066 121.066 121.827 -0.761 RESID 68 (D): HA 4.051 4.051 3.850 0.201 RESID 68 (D): C 176.670 176.670 175.830 0.840 RESID 68 (D): CA 54.616 54.616 52.262 2.354 RESID 68 (D): CB 42.901 42.901 41.828 1.073 RESID 68 (D): H 7.165 7.165 8.304 -1.139 RESID 69 (L): N 124.078 124.078 125.917 -1.839 RESID 69 (L): HA 4.025 4.025 4.126 -0.101 RESID 69 (L): C 177.463 177.463 177.504 -0.041 RESID 69 (L): CA 57.408 57.408 57.118 0.290 RESID 69 (L): CB 43.149 43.149 42.410 0.739 RESID 69 (L): H 8.314 8.314 8.625 -0.311 RESID 70 (I): N 118.341 118.341 116.647 1.694 RESID 70 (I): HA 4.073 4.073 3.951 0.122 RESID 70 (I): C 177.093 177.093 176.830 0.263 RESID 70 (I): CA 61.858 61.858 63.149 -1.291 RESID 70 (I): CB 38.620 38.620 37.605 1.015 RESID 70 (I): H 8.178 8.178 7.733 0.445 RESID 71 (E): N 122.254 122.254 117.843 4.411 RESID 71 (E): HA 4.384 4.384 4.496 -0.112 RESID 71 (E): C 176.084 176.084 175.579 0.505 RESID 71 (E): CA 54.808 54.808 55.160 -0.352 RESID 71 (E): CB 28.758 28.758 29.960 -1.202 RESID 71 (E): H 8.974 8.974 8.425 0.549 RESID 72 (R): N 121.414 121.414 122.996 -1.582 RESID 72 (R): HA 3.982 3.982 4.030 -0.048 RESID 72 (R): C 176.478 176.478 176.690 -0.212 RESID 72 (R): CA 58.240 58.240 58.969 -0.729 RESID 72 (R): CB 29.964 29.964 30.655 -0.691 RESID 72 (R): H 8.052 8.052 8.383 -0.331 RESID 73 (D): N 117.425 117.425 116.937 0.488 RESID 73 (D): HA 4.451 4.451 4.473 -0.022 RESID 73 (D): C 173.783 173.783 176.140 -2.357 RESID 73 (D): CA 55.074 55.074 56.035 -0.961 RESID 73 (D): CB 40.742 40.742 40.211 0.531 RESID 73 (D): H 8.455 8.455 8.223 0.232 RESID 74 (E): N 124.050 124.050 119.659 4.391 RESID 74 (E): HA 5.499 5.499 4.583 0.916 RESID 74 (E): C 174.110 174.110 175.216 -1.106 RESID 74 (E): CA 56.478 56.478 56.088 0.390 RESID 74 (E): CB 32.446 32.446 30.024 2.422 RESID 74 (E): H 7.773 7.773 8.032 -0.259 RESID 75 (N): N 119.794 119.794 123.833 -4.039 RESID 75 (N): HA 4.763 4.763 4.913 -0.150 RESID 75 (N): C 171.893 171.893 173.156 -1.263 RESID 75 (N): CA 52.963 52.963 52.450 0.513 RESID 75 (N): CB 42.369 42.369 42.235 0.134 RESID 75 (N): H 8.891 8.891 8.648 0.243 RESID 76 (L): N 116.438 116.438 123.291 -6.853 RESID 76 (L): HA 5.341 5.341 4.989 0.352 RESID 76 (L): C 174.630 174.630 174.932 -0.302 RESID 76 (L): CA 52.828 52.828 53.011 -0.183 RESID 76 (L): CB 45.879 45.879 45.621 0.258 RESID 76 (L): H 9.166 9.166 8.417 0.749 RESID 77 (S): N 114.543 114.543 120.271 -5.728 RESID 77 (S): HA 5.432 5.432 4.834 0.598 RESID 77 (S): C 172.602 172.602 172.506 0.096 RESID 77 (S): CA 56.593 56.593 57.282 -0.689 RESID 77 (S): CB 66.720 66.720 65.829 0.891 RESID 77 (S): H 8.352 8.352 8.609 -0.257 RESID 78 (V): N 122.017 122.017 122.962 -0.945 RESID 78 (V): HA 4.969 4.969 4.428 0.541 RESID 78 (V): C 174.861 174.861 174.506 0.355 RESID 78 (V): CA 61.184 61.184 60.926 0.258 RESID 78 (V): CB 33.312 33.312 34.105 -0.793 RESID 78 (V): H 8.306 8.306 8.032 0.274 RESID 79 (I): N 128.458 128.458 127.029 1.429 RESID 79 (I): HA 4.721 4.721 4.596 0.125 RESID 79 (I): C 175.639 175.639 174.547 1.092 RESID 79 (I): CA 60.244 60.244 60.383 -0.139 RESID 79 (I): CB 41.286 41.286 40.610 0.676 RESID 79 (I): H 9.193 9.193 8.223 0.970 RESID 80 (I): N 129.957 129.957 127.276 2.681 RESID 80 (I): HA 5.042 5.042 4.974 0.068 RESID 80 (I): C 175.727 175.727 174.922 0.805 RESID 80 (I): CA 60.158 60.158 59.880 0.278 RESID 80 (I): CB 39.777 39.777 40.493 -0.716 RESID 80 (I): H 9.140 9.140 9.031 0.109 RESID 81 (S): N 122.084 122.084 120.875 1.209 RESID 81 (S): HA 4.878 4.878 4.779 0.099 RESID 81 (S): C 172.933 172.933 172.252 0.681 RESID 81 (S): CA 56.689 56.689 57.202 -0.513 RESID 81 (S): CB 65.862 65.862 66.712 -0.850 RESID 81 (S): H 9.079 9.079 9.118 -0.039 RESID 82 (E): N 121.983 121.983 121.375 0.608 RESID 82 (E): HA 4.592 4.592 4.550 0.042 RESID 82 (E): C 176.501 176.501 175.734 0.767 RESID 82 (E): CA 56.841 56.841 55.212 1.629 RESID 82 (E): CB 30.510 30.510 30.938 -0.428 RESID 82 (E): H 8.664 8.664 8.510 0.154 RESID 83 (I): N 121.194 121.194 119.438 1.756 RESID 83 (I): HA 4.577 4.577 4.673 -0.096 RESID 83 (I): C 173.233 173.233 174.089 -0.856 RESID 83 (I): CA 58.798 58.798 57.958 0.840 RESID 83 (I): CB 39.488 39.488 39.202 0.286 RESID 83 (I): H 8.271 8.271 8.186 0.085 RESID 84 (P): HA 4.451 4.451 4.716 -0.265 RESID 84 (P): C 177.697 177.697 177.434 0.263 RESID 84 (P): CA 63.197 63.197 62.491 0.706 RESID 84 (P): CB 32.065 32.065 32.385 -0.320 RESID 85 (S): N 116.018 116.018 118.059 -2.041 RESID 85 (S): HA 4.149 4.149 4.198 -0.049 RESID 85 (S): C 174.387 174.387 175.326 -0.939 RESID 85 (S): CA 60.348 60.348 60.634 -0.286 RESID 85 (S): CB 63.402 63.402 62.770 0.632 RESID 85 (S): H 8.465 8.465 8.466 -0.001 RESID 86 (D): N 118.568 118.568 120.859 -2.291 RESID 86 (D): HA 4.558 4.558 4.565 -0.007 RESID 86 (D): C 175.732 175.732 175.886 -0.154 RESID 86 (D): CA 53.810 53.810 55.042 -1.232 RESID 86 (D): CB 40.218 40.218 41.149 -0.931 RESID 86 (D): H 8.531 8.531 8.430 0.101 RESID 87 (K): N 119.225 119.225 117.171 2.054 RESID 87 (K): HA 4.682 4.682 4.632 0.050 RESID 87 (K): C 175.814 175.814 174.825 0.989 RESID 87 (K): CA 54.861 54.861 55.194 -0.333 RESID 87 (K): CB 33.706 33.706 35.897 -2.191 RESID 87 (K): H 7.653 7.653 7.380 0.273 RESID 88 (T): N 113.175 113.175 114.192 -1.017 RESID 88 (T): HA 4.529 4.529 4.555 -0.026 RESID 88 (T): C 175.278 175.278 175.610 -0.332 RESID 88 (T): CA 60.699 60.699 59.770 0.929 RESID 88 (T): CB 70.710 70.710 70.795 -0.085 RESID 88 (T): H 8.608 8.608 8.145 0.463 RESID 89 (L): N 121.978 121.978 122.803 -0.825 RESID 89 (L): HA 3.937 3.937 3.950 -0.013 RESID 89 (L): C 177.698 177.698 177.699 -0.001 RESID 89 (L): CA 57.764 57.764 58.355 -0.591 RESID 89 (L): CB 42.495 42.495 41.523 0.972 RESID 89 (L): H 7.998 7.998 8.670 -0.672 RESID 90 (T): N 106.680 106.680 109.610 -2.930 RESID 90 (T): HA 4.221 4.221 4.003 0.218 RESID 90 (T): C 176.248 176.248 175.329 0.919 RESID 90 (T): CA 63.648 63.648 65.135 -1.487 RESID 90 (T): CB 68.620 68.620 68.121 0.499 RESID 90 (T): H 7.798 7.798 7.924 -0.126 RESID 91 (D): N 120.626 120.626 120.417 0.209 RESID 91 (D): HA 4.610 4.610 4.497 0.113 RESID 91 (D): C 177.133 177.133 178.288 -1.155 RESID 91 (D): CA 55.601 55.601 55.407 0.194 RESID 91 (D): CB 41.673 41.673 40.730 0.943 RESID 91 (D): H 7.805 7.805 7.964 -0.159 RESID 92 (L): N 120.238 120.238 119.577 0.661 RESID 92 (L): HA 4.221 4.221 4.047 0.174 RESID 92 (L): C 176.907 176.907 176.450 0.457 RESID 92 (L): CA 55.643 55.643 57.006 -1.363 RESID 92 (L): CB 41.324 41.324 42.693 -1.369 RESID 92 (L): H 8.182 8.182 8.060 0.122 RESID 93 (G): N 105.772 105.772 101.600 4.172 RESID 93 (G): C 173.853 173.853 171.774 2.079 RESID 93 (G): CA 44.028 44.028 44.559 -0.531 RESID 93 (G): H 7.713 7.713 7.421 0.292 RESID 94 (T): N 111.354 111.354 109.529 1.825 RESID 94 (T): HA 4.426 4.426 4.806 -0.380 RESID 94 (T): C 174.396 174.396 175.994 -1.598 RESID 94 (T): CA 61.220 61.220 59.845 1.375 RESID 94 (T): CB 71.400 71.400 72.047 -0.647 RESID 94 (T): H 8.842 8.842 8.194 0.648 RESID 95 (A): N 122.586 122.586 123.589 -1.003 RESID 95 (A): HA 3.326 3.326 3.821 -0.495 RESID 95 (A): C 179.120 179.120 179.371 -0.251 RESID 95 (A): CA 55.624 55.624 55.417 0.207 RESID 95 (A): CB 16.979 16.979 18.051 -1.072 RESID 95 (A): H 8.861 8.861 8.877 -0.016 RESID 96 (T): N 110.298 110.298 115.404 -5.106 RESID 96 (T): HA 3.479 3.479 3.899 -0.420 RESID 96 (T): C 175.297 175.297 176.570 -1.273 RESID 96 (T): CA 66.314 66.314 66.341 -0.027 RESID 96 (T): CB 68.335 68.335 68.712 -0.377 RESID 96 (T): H 7.757 7.757 7.793 -0.036 RESID 97 (D): N 122.829 122.829 122.330 0.499 RESID 97 (D): HA 4.412 4.412 4.555 -0.143 RESID 97 (D): C 179.693 179.693 178.630 1.063 RESID 97 (D): CA 57.994 57.994 57.932 0.062 RESID 97 (D): CB 40.531 40.531 41.053 -0.522 RESID 97 (D): H 7.448 7.448 8.010 -0.562 RESID 98 (V): N 121.175 121.175 119.555 1.620 RESID 98 (V): HA 3.482 3.482 3.785 -0.303 RESID 98 (V): C 178.667 178.667 178.375 0.292 RESID 98 (V): CA 66.557 66.557 66.590 -0.033 RESID 98 (V): CB 31.508 31.508 31.546 -0.038 RESID 98 (V): H 8.390 8.390 8.740 -0.350 RESID 99 (G): N 108.920 108.920 108.196 0.724 RESID 99 (G): C 175.133 175.133 176.167 -1.034 RESID 99 (G): CA 49.050 49.050 47.469 1.581 RESID 99 (G): H 8.630 8.630 7.991 0.639 RESID 100 (Y): N 121.598 121.598 122.174 -0.576 RESID 100 (Y): HA 4.328 4.328 4.324 0.004 RESID 100 (Y): C 179.383 179.383 178.562 0.821 RESID 100 (Y): CA 61.739 61.739 61.528 0.211 RESID 100 (Y): CB 37.099 37.099 38.227 -1.128 RESID 100 (Y): H 8.880 8.880 8.021 0.859 RESID 101 (R): N 121.436 121.436 118.848 2.588 RESID 101 (R): HA 4.087 4.087 4.028 0.059 RESID 101 (R): C 178.906 178.906 178.737 0.169 RESID 101 (R): CA 59.547 59.547 58.769 0.778 RESID 101 (R): CB 29.623 29.623 29.654 -0.031 RESID 101 (R): H 8.102 8.102 8.140 -0.038 RESID 102 (F): N 121.581 121.581 122.559 -0.978 RESID 102 (F): HA 4.387 4.387 4.211 0.176 RESID 102 (F): C 177.731 177.731 177.290 0.441 RESID 102 (F): CA 60.006 60.006 61.405 -1.399 RESID 102 (F): CB 38.241 38.241 38.959 -0.718 RESID 102 (F): H 8.511 8.511 8.625 -0.114 RESID 103 (M): N 117.909 117.909 118.142 -0.233 RESID 103 (M): HA 3.850 3.850 3.806 0.044 RESID 103 (M): C 178.063 178.063 178.340 -0.277 RESID 103 (M): CA 57.352 57.352 57.693 -0.341 RESID 103 (M): CB 33.654 33.654 31.105 2.549 RESID 103 (M): H 8.350 8.350 7.780 0.570 RESID 104 (K): N 118.874 118.874 120.263 -1.389 RESID 104 (K): HA 4.004 4.004 3.946 0.058 RESID 104 (K): C 177.910 177.910 178.967 -1.057 RESID 104 (K): CA 59.448 59.448 59.957 -0.509 RESID 104 (K): CB 31.685 31.685 32.331 -0.646 RESID 104 (K): H 7.578 7.578 7.728 -0.150 RESID 105 (T): N 114.567 114.567 116.118 -1.551 RESID 105 (T): HA 3.949 3.949 3.939 0.010 RESID 105 (T): C 176.912 176.912 176.092 0.820 RESID 105 (T): CA 66.108 66.108 66.373 -0.265 RESID 105 (T): CB 68.909 68.909 68.755 0.154 RESID 105 (T): H 7.667 7.667 7.959 -0.292 RESID 106 (V): N 122.160 122.160 118.826 3.334 RESID 106 (V): HA 3.491 3.491 3.418 0.073 RESID 106 (V): C 178.950 178.950 178.125 0.825 RESID 106 (V): CA 65.824 65.824 65.436 0.387 RESID 106 (V): CB 31.509 31.509 30.913 0.596 RESID 106 (V): H 7.600 7.600 7.872 -0.272 RESID 107 (N): N 120.741 120.741 119.879 0.862 RESID 107 (N): HA 4.490 4.490 4.418 0.072 RESID 107 (N): C 178.483 178.483 177.189 1.294 RESID 107 (N): CA 55.942 55.942 55.322 0.620 RESID 107 (N): CB 37.890 37.890 37.762 0.128 RESID 107 (N): H 8.501 8.501 8.412 0.089 RESID 108 (D): N 121.211 121.211 119.985 1.226 RESID 108 (D): HA 4.480 4.480 4.345 0.135 RESID 108 (D): C 177.598 177.598 177.140 0.458 RESID 108 (D): CA 56.367 56.367 56.764 -0.397 RESID 108 (D): CB 40.242 40.242 40.050 0.192 RESID 108 (D): H 8.824 8.824 8.570 0.254 RESID 109 (A): N 121.181 121.181 120.326 0.855 RESID 109 (A): HA 4.392 4.392 4.349 0.043 RESID 109 (A): C 177.936 177.936 178.073 -0.137 RESID 109 (A): CA 52.692 52.692 53.595 -0.903 RESID 109 (A): CB 18.889 18.889 19.813 -0.924 RESID 109 (A): H 7.507 7.507 7.404 0.103 RESID 110 (S): N 113.785 113.785 113.152 0.633 RESID 110 (S): HA 4.537 4.537 4.512 0.025 RESID 110 (S): C 174.252 174.252 175.247 -0.995 RESID 110 (S): CA 58.565 58.565 58.015 0.550 RESID 110 (S): CB 64.795 64.795 64.095 0.700 RESID 110 (S): H 7.611 7.611 7.617 -0.006 RESID 111 (Q): N 119.994 119.994 122.694 -2.700 RESID 111 (Q): HA 4.423 4.423 4.150 0.273 RESID 111 (Q): C 176.441 176.441 177.459 -1.018 RESID 111 (Q): CA 55.792 55.792 58.421 -2.629 RESID 111 (Q): CB 28.843 28.843 28.651 0.192 RESID 111 (Q): H 8.414 8.414 8.236 0.178 RESID 112 (G): N 107.948 107.948 107.209 0.739 RESID 112 (G): C 174.406 174.406 175.154 -0.748 RESID 112 (G): CA 45.942 45.942 46.959 -1.017 RESID 112 (G): H 8.467 8.467 8.525 -0.058 RESID 113 (D): N 119.500 119.500 119.810 -0.310 RESID 113 (D): HA 4.556 4.556 4.771 -0.215 RESID 113 (D): C 175.438 175.438 176.183 -0.745 RESID 113 (D): CA 54.680 54.680 54.612 0.068 RESID 113 (D): CB 40.194 40.194 42.476 -2.282 RESID 113 (D): H 8.423 8.423 8.033 0.390 RESID 114 (R): N 118.992 118.992 120.732 -1.740 RESID 114 (R): HA 5.061 5.061 4.630 0.431 RESID 114 (R): C 175.699 175.699 174.903 0.796 RESID 114 (R): CA 55.043 55.043 56.399 -1.356 RESID 114 (R): CB 32.640 32.640 31.136 1.504 RESID 114 (R): H 7.507 7.507 7.667 -0.160 RESID 115 (Q): N 121.149 121.149 120.873 0.276 RESID 115 (Q): HA 4.669 4.669 4.672 -0.003 RESID 115 (Q): C 173.696 173.696 174.084 -0.388 RESID 115 (Q): CA 54.557 54.557 54.374 0.183 RESID 115 (Q): CB 32.073 32.073 33.601 -1.528 RESID 115 (Q): H 8.814 8.814 8.246 0.568 RESID 116 (A): N 129.789 129.789 125.763 4.026 RESID 116 (A): HA 5.316 5.316 5.266 0.050 RESID 116 (A): C 176.503 176.503 176.372 0.131 RESID 116 (A): CA 50.814 50.814 50.249 0.564 RESID 116 (A): CB 21.042 21.042 20.608 0.434 RESID 116 (A): H 9.836 9.836 8.541 1.295 RESID 117 (E): N 122.780 122.780 123.289 -0.509 RESID 117 (E): HA 4.603 4.603 4.627 -0.024 RESID 117 (E): C 174.361 174.361 175.284 -0.923 RESID 117 (E): CA 54.320 54.320 54.447 -0.127 RESID 117 (E): CB 33.312 33.312 32.974 0.338 RESID 117 (E): H 9.252 9.252 8.270 0.982 RESID 118 (L): N 127.043 127.043 128.829 -1.786 RESID 118 (L): HA 4.307 4.307 4.365 -0.058 RESID 118 (L): C 176.338 176.338 176.747 -0.409 RESID 118 (L): CA 55.522 55.522 54.888 0.634 RESID 118 (L): CB 42.641 42.641 41.778 0.863 RESID 118 (L): H 8.765 8.765 8.837 -0.072 RESID 119 (I): N 128.101 128.101 127.077 1.024 RESID 119 (I): HA 4.096 4.096 3.823 0.273 RESID 119 (I): C 175.634 175.634 176.619 -0.985 RESID 119 (I): CA 62.403 62.403 63.316 -0.913 RESID 119 (I): CB 39.058 39.058 38.538 0.520 RESID 119 (I): H 9.244 9.244 8.564 0.680 RESID 120 (N): N 114.715 114.715 114.427 0.288 RESID 120 (N): HA 4.955 4.955 4.767 0.188 RESID 120 (N): C 172.326 172.326 172.726 -0.400 RESID 120 (N): CA 53.373 53.373 53.041 0.332 RESID 120 (N): CB 42.887 42.887 41.911 0.976 RESID 120 (N): H 7.989 7.989 7.865 0.124 RESID 121 (A): N 125.011 125.011 122.305 2.706 RESID 121 (A): HA 5.457 5.457 5.232 0.225 RESID 121 (A): C 175.068 175.068 175.558 -0.490 RESID 121 (A): CA 51.359 51.359 51.468 -0.109 RESID 121 (A): CB 22.409 22.409 21.728 0.681 RESID 121 (A): H 8.182 8.182 8.370 -0.188 RESID 122 (E): N 121.148 121.148 120.227 0.921 RESID 122 (E): HA 4.695 4.695 4.534 0.161 RESID 122 (E): C 173.666 173.666 174.122 -0.456 RESID 122 (E): CA 55.093 55.093 54.743 0.350 RESID 122 (E): CB 34.510 34.510 34.663 -0.153 RESID 122 (E): H 8.817 8.817 8.598 0.219 RESID 123 (A): N 124.441 124.441 123.082 1.359 RESID 123 (A): HA 5.527 5.527 5.412 0.115 RESID 123 (A): C 176.479 176.479 176.544 -0.065 RESID 123 (A): CA 51.131 51.131 50.747 0.384 RESID 123 (A): CB 22.851 22.851 21.911 0.940 RESID 123 (A): H 8.860 8.860 8.383 0.477 RESID 124 (R): N 120.892 120.892 119.849 1.043 RESID 124 (R): HA 4.823 4.823 4.748 0.075 RESID 124 (R): C 172.820 172.820 174.670 -1.850 RESID 124 (R): CA 54.772 54.772 54.263 0.509 RESID 124 (R): CB 33.270 33.270 33.917 -0.647 RESID 124 (R): H 9.209 9.209 8.933 0.276 RESID 125 (D): N 122.706 122.706 123.814 -1.108 RESID 125 (D): HA 5.239 5.239 5.508 -0.269 RESID 125 (D): C 176.097 176.097 175.587 0.510 RESID 125 (D): CA 52.944 52.944 53.486 -0.542 RESID 125 (D): CB 43.138 43.138 41.899 1.239 RESID 125 (D): H 8.633 8.633 8.672 -0.039 RESID 126 (E): N 126.120 126.120 124.086 2.034 RESID 126 (E): HA 4.705 4.705 4.656 0.049 RESID 126 (E): C 175.768 175.768 176.108 -0.340 RESID 126 (E): CA 55.017 55.017 55.413 -0.396 RESID 126 (E): CB 30.424 30.424 33.631 -3.207 RESID 126 (E): H 9.152 9.152 9.241 -0.089 RESID 127 (D): N 126.277 126.277 123.036 3.241 RESID 127 (D): HA 4.354 4.354 4.395 -0.041 RESID 127 (D): C 175.414 175.414 176.554 -1.140 RESID 127 (D): CA 55.390 55.390 55.040 0.350 RESID 127 (D): CB 40.242 40.242 39.315 0.927 RESID 127 (D): H 9.067 9.067 9.172 -0.105 RESID 128 (G): N 106.859 106.859 102.551 4.308 RESID 128 (G): C 173.761 173.761 173.844 -0.083 RESID 128 (G): CA 45.242 45.242 45.500 -0.258 RESID 128 (G): H 9.008 9.008 8.389 0.619 RESID 129 (Q): N 123.033 123.033 119.996 3.037 RESID 129 (Q): HA 4.383 4.383 4.418 -0.035 RESID 129 (Q): C 173.901 173.901 174.346 -0.445 RESID 129 (Q): CA 53.936 53.936 54.691 -0.755 RESID 129 (Q): CB 29.183 29.183 30.532 -1.349 RESID 129 (Q): H 7.825 7.825 7.903 -0.078 RESID 130 (V): N 128.263 128.263 127.123 1.140 RESID 130 (V): HA 4.872 4.872 4.804 0.068 RESID 130 (V): C 175.591 175.591 174.670 0.921 RESID 130 (V): CA 62.103 62.103 61.362 0.741 RESID 130 (V): CB 32.373 32.373 32.714 -0.341 RESID 130 (V): H 8.330 8.330 8.688 -0.358 RESID 131 (Y): N 126.702 126.702 125.101 1.601 RESID 131 (Y): HA 5.050 5.050 4.873 0.177 RESID 131 (Y): C 175.477 175.477 174.776 0.701 RESID 131 (Y): CA 56.423 56.423 56.238 0.185 RESID 131 (Y): CB 41.489 41.489 40.552 0.937 RESID 131 (Y): H 9.136 9.136 9.305 -0.169 RESID 132 (Y): N 121.626 121.626 124.094 -2.468 RESID 132 (Y): HA 5.830 5.830 5.068 0.762 RESID 132 (Y): C 175.368 175.368 175.498 -0.130 RESID 132 (Y): CA 54.068 54.068 55.996 -1.928 RESID 132 (Y): CB 39.317 39.317 40.527 -1.210 RESID 132 (Y): H 9.577 9.577 9.583 -0.006 RESID 133 (T): N 120.018 120.018 121.023 -1.005 RESID 133 (T): HA 5.486 5.486 4.623 0.863 RESID 133 (T): C 174.327 174.327 173.096 1.231 RESID 133 (T): CA 61.648 61.648 62.224 -0.576 RESID 133 (T): CB 69.622 69.622 69.821 -0.199 RESID 133 (T): H 9.351 9.351 9.323 0.028 RESID 134 (L): N 127.249 127.249 128.390 -1.141 RESID 134 (L): HA 5.295 5.295 4.776 0.519 RESID 134 (L): C 174.347 174.347 174.540 -0.193 RESID 134 (L): CA 52.628 52.628 54.326 -1.698 RESID 134 (L): CB 44.535 44.535 45.026 -0.491 RESID 134 (L): H 10.010 10.010 9.494 0.516 RESID 135 (E): N 124.969 124.969 125.048 -0.079 RESID 135 (E): HA 5.578 5.578 4.736 0.842 RESID 135 (E): C 175.635 175.635 174.769 0.866 RESID 135 (E): CA 54.139 54.139 54.820 -0.681 RESID 135 (E): CB 32.163 32.163 32.678 -0.515 RESID 135 (E): H 9.109 9.109 8.927 0.182 RESID 136 (Y): N 125.868 125.868 122.817 3.051 RESID 136 (Y): HA 5.275 5.275 5.603 -0.328 RESID 136 (Y): C 170.317 170.317 172.723 -2.406 RESID 136 (Y): CA 56.011 56.011 55.938 0.073 RESID 136 (Y): CB 42.516 42.516 42.114 0.402 RESID 136 (Y): H 8.973 8.973 8.183 0.790 RESID 137 (R): N 115.256 115.256 117.258 -2.002 RESID 137 (R): HA 5.077 5.077 4.598 0.479 RESID 137 (R): C 173.643 173.643 174.204 -0.561 RESID 137 (R): CA 53.123 53.123 54.474 -1.351 RESID 137 (R): CB 33.185 33.185 34.556 -1.371 RESID 137 (R): H 8.920 8.920 8.434 0.486 RESID 138 (V): N 119.767 119.767 120.926 -1.159 RESID 138 (V): HA 4.786 4.786 4.618 0.168 RESID 138 (V): C 174.355 174.355 174.778 -0.423 RESID 138 (V): CA 61.783 61.783 61.340 0.443 RESID 138 (V): CB 34.162 34.162 33.871 0.291 RESID 138 (V): H 8.430 8.430 8.625 -0.195 RESID 139 (L): N 129.915 129.915 125.225 4.690 RESID 139 (L): HA 5.085 5.085 5.265 -0.180 RESID 139 (L): C 176.376 176.376 174.750 1.626 RESID 139 (L): CA 54.659 54.659 54.150 0.509 RESID 139 (L): CB 44.122 44.122 45.504 -1.382 RESID 139 (L): H 9.333 9.333 8.368 0.965 RESID 140 (V): N 120.956 120.956 122.080 -1.124 RESID 140 (V): HA 4.375 4.375 4.290 0.085 RESID 140 (V): C 177.264 177.264 177.220 0.044 RESID 140 (V): CA 61.468 61.468 61.279 0.189 RESID 140 (V): CB 32.874 32.874 31.243 1.631 RESID 140 (V): H 8.655 8.655 8.606 0.049 RESID 141 (G): N 119.059 119.059 119.009 0.050 RESID 141 (G): C 174.482 174.482 174.096 0.386 RESID 141 (G): CA 47.168 47.168 46.856 0.312 RESID 141 (G): H 8.940 8.940 8.206 0.734 RESID 142 (D): N 124.652 124.652 124.712 -0.060 RESID 142 (D): HA 4.634 4.634 4.694 -0.060 RESID 142 (D): C 175.588 175.588 175.043 0.545 RESID 142 (D): CA 54.390 54.390 53.374 1.016 RESID 142 (D): CB 41.264 41.264 41.483 -0.219 RESID 142 (D): H 8.722 8.722 8.496 0.226 RESID 143 (N): N 118.203 118.203 119.078 -0.875 RESID 143 (N): HA 4.927 4.927 4.993 -0.066 RESID 143 (N): C 174.095 174.095 173.735 0.360 RESID 143 (N): CA 52.406 52.406 52.087 0.319 RESID 143 (N): CB 41.063 41.063 40.719 0.344 RESID 143 (N): H 8.023 8.023 8.325 -0.302 RESID 144 (V): N 123.424 123.424 122.412 1.012 RESID 144 (V): HA 4.080 4.080 4.006 0.074 RESID 144 (V): C 175.767 175.767 175.399 0.368 RESID 144 (V): CA 63.309 63.309 62.000 1.309 RESID 144 (V): H 8.857 8.857 8.593 0.264 RESID 145 (E): N 130.709 130.709 129.311 1.398 RESID 145 (E): HA 4.405 4.405 4.160 0.245 RESID 145 (E): C 176.522 176.522 176.155 0.367 RESID 145 (E): CA 57.964 57.964 58.511 -0.547 RESID 145 (E): CB 32.355 32.355 31.174 1.181 RESID 145 (E): H 9.487 9.487 9.246 0.241 RESID 146 (R): N 113.222 113.222 112.760 0.462 RESID 146 (R): HA 5.061 5.061 4.434 0.627 RESID 146 (R): C 172.055 172.055 173.818 -1.763 RESID 146 (R): CA 54.381 54.381 55.225 -0.844 RESID 146 (R): CB 32.991 32.991 31.579 1.412 RESID 146 (R): H 7.657 7.657 7.647 0.010 RESID 147 (H): N 125.158 125.158 117.446 7.712 RESID 147 (H): HA 4.632 4.632 4.388 0.244 RESID 147 (H): C 172.407 172.407 172.973 -0.566 RESID 147 (H): CA 54.196 54.196 54.788 -0.592 RESID 147 (H): CB 31.936 31.936 31.431 0.505 RESID 147 (H): H 9.295 9.295 8.042 1.253 RESID 148 (D): N 122.383 122.383 121.598 0.785 RESID 148 (D): HA 6.127 6.127 5.281 0.846 RESID 148 (D): C 174.350 174.350 173.752 0.598 RESID 148 (D): CA 51.947 51.947 52.676 -0.729 RESID 148 (D): CB 42.968 42.968 43.950 -0.982 RESID 148 (D): H 8.879 8.879 7.917 0.962 RESID 149 (L): N 121.444 121.444 124.731 -3.287 RESID 149 (L): HA 5.289 5.289 4.915 0.374 RESID 149 (L): C 174.289 174.289 174.239 0.050 RESID 149 (L): CA 53.858 53.858 53.300 0.558 RESID 149 (L): CB 47.868 47.868 45.836 2.032 RESID 149 (L): H 8.916 8.916 8.445 0.471 RESID 150 (A): N 128.498 128.498 129.277 -0.779 RESID 150 (A): HA 6.030 6.030 5.555 0.475 RESID 150 (A): C 176.044 176.044 175.432 0.612 RESID 150 (A): CA 49.401 49.401 49.868 -0.467 RESID 150 (A): CB 21.823 21.823 22.494 -0.671 RESID 150 (A): H 9.920 9.920 9.267 0.653 RESID 151 (S): N 116.937 116.937 117.889 -0.952 RESID 151 (S): HA 5.812 5.812 5.476 0.336 RESID 151 (S): C 173.367 173.367 173.402 -0.035 RESID 151 (S): CA 56.394 56.394 56.494 -0.100 RESID 151 (S): CB 65.448 65.448 64.843 0.605 RESID 151 (S): H 9.360 9.360 8.507 0.853 RESID 152 (V): N 126.011 126.011 129.523 -3.512 RESID 152 (V): HA 5.409 5.409 4.729 0.680 RESID 152 (V): C 175.735 175.735 175.091 0.644 RESID 152 (V): CA 60.163 60.163 61.520 -1.357 RESID 152 (V): CB 35.920 35.920 33.361 2.559 RESID 152 (V): H 9.558 9.558 9.119 0.439 RESID 153 (T): N 118.998 118.998 123.759 -4.761 RESID 153 (T): HA 4.723 4.723 4.871 -0.148 RESID 153 (T): C 171.746 171.746 173.640 -1.894 RESID 153 (T): CA 61.221 61.221 60.875 0.346 RESID 153 (T): CB 69.300 69.300 72.423 -3.123 RESID 153 (T): H 8.960 8.960 9.040 -0.080 RESID 154 (T): N 109.883 109.883 117.519 -7.636 RESID 154 (T): HA 5.636 5.636 4.977 0.659 RESID 154 (T): C 173.904 173.904 174.371 -0.467 RESID 154 (T): CA 58.391 58.391 60.063 -1.672 RESID 154 (T): CB 71.387 71.387 69.903 1.484 RESID 154 (T): H 7.940 7.940 8.369 -0.429 RESID 155 (N): N 115.138 115.138 122.189 -7.051 RESID 155 (N): HA 4.906 4.906 4.696 0.210 RESID 155 (N): C 174.994 174.994 174.579 0.415 RESID 155 (N): CA 54.345 54.345 53.063 1.282 RESID 155 (N): CB 41.807 41.807 39.806 2.001 RESID 155 (N): H 8.938 8.938 8.657 0.281 RESID 156 (R): N 125.040 125.040 126.722 -1.682 RESID 156 (R): HA 3.957 3.957 4.142 -0.185 RESID 156 (R): C 175.870 175.870 176.362 -0.492 RESID 156 (R): CA 57.124 57.124 57.403 -0.279 RESID 156 (R): CB 27.659 27.659 28.956 -1.297 RESID 156 (R): H 9.364 9.364 8.663 0.701 RESID 157 (G): N 104.408 104.408 102.428 1.980 RESID 157 (G): C 173.563 173.563 173.451 0.112 RESID 157 (G): CA 45.821 45.821 44.966 0.855 RESID 157 (G): H 8.862 8.862 8.503 0.359 RESID 158 (K): N 117.999 117.999 118.997 -0.998 RESID 158 (K): HA 4.960 4.960 4.652 0.308 RESID 158 (K): C 174.527 174.527 174.944 -0.417 RESID 158 (K): CA 53.722 53.722 54.568 -0.846 RESID 158 (K): CB 34.864 34.864 35.198 -0.334 RESID 158 (K): H 7.718 7.718 7.568 0.150 RESID 159 (L): N 124.332 124.332 125.496 -1.164 RESID 159 (L): HA 4.630 4.630 4.462 0.168 RESID 159 (L): C 175.337 175.337 175.279 0.058 RESID 159 (L): CA 54.238 54.238 54.448 -0.210 RESID 159 (L): CB 43.872 43.872 43.397 0.475 RESID 159 (L): H 9.006 9.006 9.088 -0.082 RESID 160 (I): N 128.619 128.619 126.046 2.573 RESID 160 (I): HA 4.729 4.729 4.934 -0.205 RESID 160 (I): C 173.414 173.414 175.111 -1.697 RESID 160 (I): CA 61.233 61.233 60.232 1.001 RESID 160 (I): CB 40.184 40.184 40.733 -0.550 RESID 160 (I): H 9.129 9.129 9.015 0.114 RESID 161 (T): N 122.266 122.266 123.372 -1.106 RESID 161 (T): HA 4.797 4.797 5.284 -0.487 RESID 161 (T): C 171.903 171.903 173.133 -1.230 RESID 161 (T): CA 61.666 61.666 60.849 0.817 RESID 161 (T): CB 70.025 70.025 70.993 -0.967 RESID 161 (T): H 8.818 8.818 8.886 -0.068 RESID 162 (F): N 130.742 130.742 127.639 3.103 RESID 162 (F): HA 4.790 4.790 4.759 0.031 RESID 162 (F): C 173.404 173.404 173.596 -0.192 RESID 162 (F): CA 55.220 55.220 56.588 -1.368 RESID 162 (F): CB 39.740 39.740 41.285 -1.545 RESID 162 (F): H 9.219 9.219 9.001 0.218 RESID 163 (D): N 127.154 127.154 129.117 -1.963 RESID 163 (D): HA 4.956 4.956 5.372 -0.416 RESID 163 (D): C 174.933 174.933 174.753 0.180 RESID 163 (D): CA 53.410 53.410 53.407 0.003 RESID 163 (D): CB 43.324 43.324 43.585 -0.261 RESID 163 (D): H 8.862 8.862 8.430 0.432 RESID 164 (L): N 131.658 131.658 127.675 3.983 RESID 164 (L): HA 4.595 4.595 4.896 -0.301 RESID 164 (L): C 174.511 174.511 175.631 -1.120 RESID 164 (L): CA 53.971 53.971 54.445 -0.474 RESID 164 (L): CB 43.097 43.097 45.354 -2.257 RESID 164 (L): H 8.938 8.938 9.023 -0.085 RESID 165 (S): N 114.966 114.966 120.106 -5.140 RESID 165 (S): HA 5.186 5.186 5.303 -0.117 RESID 165 (S): C 173.417 173.417 173.455 -0.038 RESID 165 (S): CA 56.600 56.600 57.774 -1.174 RESID 165 (S): CB 67.205 67.205 66.222 0.983 RESID 165 (S): H 8.995 8.995 8.622 0.373 RESID 166 (T): N 118.620 118.620 119.048 -0.428 RESID 166 (T): HA 5.144 5.144 4.714 0.430 RESID 166 (T): C 173.151 173.151 172.795 0.356 RESID 166 (T): CA 60.362 60.362 61.574 -1.212 RESID 166 (T): CB 69.214 69.214 72.898 -3.684 RESID 166 (T): H 8.614 8.614 8.070 0.544 RESID 167 (A): N 124.595 124.595 124.189 0.406 RESID 167 (A): HA 4.605 4.605 4.287 0.318 RESID 167 (A): C 179.460 179.460 178.632 0.828 RESID 167 (A): CA 51.556 51.556 52.717 -1.161 RESID 167 (A): CB 20.258 20.258 19.598 0.660 RESID 167 (A): H 8.107 8.107 8.658 -0.551 RESID 168 (E): N 123.906 123.906 122.372 1.534 RESID 168 (E): HA 4.498 4.498 3.739 0.759 RESID 168 (E): C 178.587 178.587 177.502 1.085 RESID 168 (E): CA 58.946 58.946 58.719 0.227 RESID 168 (E): CB 28.707 28.707 28.980 -0.273 RESID 168 (E): H 8.471 8.471 8.886 -0.415 RESID 169 (D): N 114.005 114.005 119.200 -5.195 RESID 169 (D): HA 4.483 4.483 4.457 0.026 RESID 169 (D): C 177.260 177.260 177.533 -0.273 RESID 169 (D): CA 55.918 55.918 56.449 -0.531 RESID 169 (D): CB 40.085 40.085 40.231 -0.146 RESID 169 (D): H 8.575 8.575 8.691 -0.116 RESID 170 (R): N 118.283 118.283 117.081 1.202 RESID 170 (R): HA 4.331 4.331 4.687 -0.356 RESID 170 (R): C 177.094 177.094 177.428 -0.334 RESID 170 (R): CA 55.836 55.836 55.785 0.051 RESID 170 (R): CB 31.984 31.984 31.521 0.463 RESID 170 (R): H 7.663 7.663 7.549 0.114 RESID 171 (W): N 122.336 122.336 123.532 -1.196 RESID 171 (W): HA 3.910 3.910 4.548 -0.638 RESID 171 (W): C 175.820 175.820 176.487 -0.667 RESID 171 (W): CA 60.876 60.876 61.563 -0.687 RESID 171 (W): CB 29.408 29.408 29.478 -0.070 RESID 171 (W): H 7.689 7.689 7.976 -0.287 RESID 172 (D): N 114.179 114.179 117.322 -3.143 RESID 172 (D): HA 4.017 4.017 4.562 -0.545 RESID 172 (D): C 178.442 178.442 179.316 -0.874 RESID 172 (D): CA 57.503 57.503 56.971 0.532 RESID 172 (D): CB 40.164 40.164 40.665 -0.501 RESID 172 (D): H 8.690 8.690 8.407 0.283 RESID 173 (T): N 114.661 114.661 116.114 -1.453 RESID 173 (T): HA 3.990 3.990 4.149 -0.159 RESID 173 (T): C 175.985 175.985 175.892 0.093 RESID 173 (T): CA 65.585 65.585 65.412 0.173 RESID 173 (T): CB 69.076 69.076 69.199 -0.123 RESID 173 (T): H 7.635 7.635 7.795 -0.160 RESID 174 (V): N 113.687 113.687 114.756 -1.069 RESID 174 (V): HA 4.277 4.277 4.320 -0.043 RESID 174 (V): C 176.185 176.185 175.071 1.114 RESID 174 (V): CA 61.444 61.444 60.186 1.258 RESID 174 (V): CB 33.153 33.153 30.439 2.714 RESID 174 (V): H 7.447 7.447 7.953 -0.506 RESID 175 (K): N 123.084 123.084 120.351 2.733 RESID 175 (K): HA 2.844 2.844 3.631 -0.787 RESID 175 (K): C 177.321 177.321 178.161 -0.840 RESID 175 (K): CA 60.219 60.219 59.597 0.622 RESID 175 (K): CB 30.195 30.195 31.580 -1.385 RESID 175 (K): H 7.548 7.548 7.073 0.475 RESID 176 (S): N 114.046 114.046 115.828 -1.782 RESID 176 (S): HA 3.820 3.820 4.156 -0.336 RESID 176 (S): C 176.927 176.927 176.171 0.756 RESID 176 (S): CA 61.600 61.600 60.845 0.755 RESID 176 (S): CB 62.048 62.048 62.167 -0.119 RESID 176 (S): H 8.161 8.161 8.116 0.045 RESID 177 (L): N 126.125 126.125 123.570 2.555 RESID 177 (L): HA 4.173 4.173 3.792 0.381 RESID 177 (L): C 178.403 178.403 177.702 0.701 RESID 177 (L): CA 57.702 57.702 58.103 -0.401 RESID 177 (L): CB 41.076 41.076 41.247 -0.171 RESID 177 (L): H 7.587 7.587 7.030 0.557 RESID 178 (F): N 119.582 119.582 117.109 2.473 RESID 178 (F): HA 4.282 4.282 3.982 0.300 RESID 178 (F): C 177.277 177.277 177.804 -0.527 RESID 178 (F): CA 58.710 58.710 61.626 -2.916 RESID 178 (F): CB 35.540 35.540 37.527 -1.987 RESID 178 (F): H 9.067 9.067 6.666 2.401 RESID 179 (D): N 120.599 120.599 119.056 1.543 RESID 179 (D): HA 4.340 4.340 4.385 -0.045 RESID 179 (D): C 179.216 179.216 178.577 0.639 RESID 179 (D): CA 57.902 57.902 57.688 0.214 RESID 179 (D): CB 40.957 40.957 40.920 0.036 RESID 179 (D): H 8.578 8.578 7.633 0.945 RESID 180 (T): N 118.300 118.300 117.157 1.143 RESID 180 (T): HA 3.849 3.849 3.999 -0.150 RESID 180 (T): C 176.875 176.875 176.754 0.121 RESID 180 (T): CA 66.977 66.977 66.847 0.130 RESID 180 (T): CB 68.886 68.886 68.776 0.110 RESID 180 (T): H 7.771 7.771 8.408 -0.637 RESID 181 (V): N 123.234 123.234 121.326 1.908 RESID 181 (V): HA 3.594 3.594 3.564 0.030 RESID 181 (V): C 180.016 180.016 176.952 3.064 RESID 181 (V): CA 66.756 66.756 66.825 -0.069 RESID 181 (V): CB 31.712 31.712 31.381 0.331 RESID 181 (V): H 8.831 8.831 8.375 0.456 RESID 182 (A): N 124.654 124.654 120.604 4.050 RESID 182 (A): HA 4.262 4.262 2.894 1.368 RESID 182 (A): C 180.510 180.510 178.451 2.059 RESID 182 (A): CA 56.459 56.459 54.323 2.136 RESID 182 (A): CB 17.563 17.563 18.099 -0.536 RESID 182 (A): H 9.662 9.662 7.852 1.810 RESID 183 (S): N 112.325 112.325 111.447 0.878 RESID 183 (S): HA 4.173 4.173 4.515 -0.342 RESID 183 (S): C 173.817 173.817 176.144 -2.327 RESID 183 (S): CA 61.155 61.155 59.342 1.813 RESID 183 (S): CB 63.140 63.140 63.602 -0.462 RESID 183 (S): H 7.988 7.988 7.743 0.245 RESID 184 (S): N 117.332 117.332 117.039 0.293 RESID 184 (S): HA 4.356 4.356 4.421 -0.065 RESID 184 (S): C 174.163 174.163 175.904 -1.741 RESID 184 (S): CA 59.502 59.502 60.391 -0.889 RESID 184 (S): CB 63.416 63.416 63.645 -0.229 RESID 184 (S): H 7.766 7.766 7.988 -0.222 RESID 185 (F): N 124.827 124.827 121.018 3.809 RESID 185 (F): HA 5.163 5.163 4.898 0.265 RESID 185 (F): C 174.545 174.545 175.184 -0.639 RESID 185 (F): CA 57.502 57.502 57.970 -0.468 RESID 185 (F): CB 38.390 38.390 39.407 -1.017 RESID 185 (F): H 7.101 7.101 7.659 -0.558 RESID 186 (H): N 127.050 127.050 119.780 7.270 RESID 186 (H): HA 5.153 5.153 4.560 0.593 RESID 186 (H): C 172.836 172.836 173.301 -0.465 RESID 186 (H): CA 54.156 54.156 54.962 -0.806 RESID 186 (H): CB 32.003 32.003 33.866 -1.863 RESID 186 (H): H 8.645 8.645 8.568 0.077 RESID 187 (V): N 114.268 114.268 118.893 -4.625 RESID 187 (V): HA 5.160 5.160 5.171 -0.011 RESID 187 (V): C 174.449 174.449 174.118 0.331 RESID 187 (V): CA 58.353 58.353 58.978 -0.625 RESID 187 (V): CB 33.409 33.409 34.940 -1.531 RESID 187 (V): H 7.466 7.466 7.556 -0.090 N HA C CA CB H RESID 21 (L): -0.592 0.324 -0.469 -0.701 0.445 0.167 RESID 22 (G): 4.363 ----- -0.445 0.174 ----- 0.429 RESID 23 (S): -0.479 0.141 0.048 -0.697 0.060 0.090 RESID 24 (C): -1.683 0.070 -0.575 -0.153 -0.092 -0.105 RESID 25 (G): -0.110 ----- -0.406 -0.504 ----- 0.298 RESID 26 (G): -1.155 ----- -0.563 0.621 ----- -0.151 RESID 27 (V): 1.451 0.043 0.253 0.439 0.174 0.423 RESID 28 (G): -1.595 ----- -0.229 0.960 ----- 0.150 RESID 29 (I): -4.099 0.134 0.522 -0.803 2.760 -0.691 RESID 30 (A): -4.386 -0.193 2.093 1.066 -1.369 0.292 RESID 31 (S): -2.709 -0.241 0.676 0.986 -0.041 -0.244 RESID 32 (L): -2.225 0.298 -0.026 0.176 0.887 -0.712 RESID 33 (Q): 0.202 -0.125 -1.055 -0.534 -1.543 1.023 RESID 34 (R): -3.184 0.426 0.742 0.233 1.010 -0.270 RESID 35 (Y): -0.383 -0.253 -0.010 -0.041 0.779 0.492 RESID 36 (S): -3.561 -0.197 -0.537 -0.254 -0.999 -0.890 RESID 37 (D): 0.739 -0.378 -0.362 -0.991 -1.152 0.158 RESID 38 (T): 1.794 0.391 0.100 -1.786 -0.125 -0.110 RESID 39 (K): 3.757 0.069 0.255 -0.412 -0.444 -0.119 RESID 40 (D): 2.111 0.266 -0.447 0.484 1.031 0.549 RESID 41 (G): 0.741 ----- -0.922 1.567 ----- -0.962 RESID 42 (Y): -4.531 -0.425 0.107 1.218 0.204 -0.226 RESID 43 (E): -3.147 0.298 -0.824 -0.396 -0.627 0.061 RESID 44 (F): -8.583 -0.188 -0.228 -1.208 -2.708 -0.066 RESID 45 (L): -6.006 0.557 -0.638 -0.661 1.939 1.210 RESID 46 (Y): -6.940 0.533 -1.080 0.958 -0.317 0.584 RESID 47 (P): ----- 0.038 -0.100 0.877 -0.698 ----- RESID 48 (N): 1.302 -0.191 0.102 1.712 -0.794 0.366 RESID 49 (G): 2.762 ----- 0.094 0.397 ----- -0.068 RESID 50 (W): 1.259 0.265 -1.259 0.293 0.139 0.322 RESID 51 (I): -2.124 0.118 0.549 -0.776 1.350 0.699 RESID 52 (G): 0.283 ----- 0.189 1.309 ----- 0.384 RESID 53 (V): -1.913 -0.005 -0.136 -0.688 -0.108 -0.600 RESID 54 (D): -1.370 -0.038 1.215 0.342 -0.631 -0.141 RESID 55 (V): -0.094 -0.228 1.750 1.231 0.240 -0.195 RESID 56 (K): 1.426 -0.128 -0.031 1.541 -0.114 0.428 RESID 57 (G): -1.049 ----- 0.223 0.554 ----- -0.281 RESID 58 (A): 0.293 -0.046 0.392 1.049 -0.026 0.338 RESID 59 (S): -1.115 0.348 -1.065 -0.631 1.384 -0.121 RESID 60 (P): ----- 0.153 -0.200 -0.072 -0.422 ----- RESID 61 (G): 1.352 ----- -0.057 0.729 ----- 0.212 RESID 62 (V): -2.131 0.499 0.070 -1.450 0.628 -0.206 RESID 63 (D): 0.601 0.252 0.616 1.151 0.800 0.877 RESID 64 (V): -1.778 0.203 -0.866 0.217 -0.034 -0.008 RESID 65 (V): 1.286 0.827 1.240 0.216 3.611 0.369 RESID 66 (F): -4.039 0.220 -0.290 0.099 1.994 -0.177 RESID 67 (R): -4.020 0.017 -0.145 -0.588 0.630 0.579 RESID 68 (D): -0.761 0.201 0.840 2.354 1.073 -1.139 RESID 69 (L): -1.839 -0.101 -0.041 0.290 0.739 -0.311 RESID 70 (I): 1.694 0.122 0.263 -1.291 1.015 0.445 RESID 71 (E): 4.411 -0.112 0.505 -0.352 -1.202 0.549 RESID 72 (R): -1.582 -0.048 -0.212 -0.729 -0.691 -0.331 RESID 73 (D): 0.488 -0.022 -2.357 -0.961 0.531 0.232 RESID 74 (E): 4.391 0.916 -1.106 0.390 2.422 -0.259 RESID 75 (N): -4.039 -0.150 -1.263 0.513 0.134 0.243 RESID 76 (L): -6.853 0.352 -0.302 -0.183 0.258 0.749 RESID 77 (S): -5.728 0.598 0.096 -0.689 0.891 -0.257 RESID 78 (V): -0.945 0.541 0.355 0.258 -0.793 0.274 RESID 79 (I): 1.429 0.125 1.092 -0.139 0.676 0.970 RESID 80 (I): 2.681 0.068 0.805 0.278 -0.716 0.109 RESID 81 (S): 1.209 0.099 0.681 -0.513 -0.850 -0.039 RESID 82 (E): 0.608 0.042 0.767 1.629 -0.428 0.154 RESID 83 (I): 1.756 -0.096 -0.856 0.840 0.286 0.085 RESID 84 (P): ----- -0.265 0.263 0.706 -0.320 ----- RESID 85 (S): -2.041 -0.049 -0.939 -0.286 0.632 -0.001 RESID 86 (D): -2.291 -0.007 -0.154 -1.232 -0.931 0.101 RESID 87 (K): 2.054 0.050 0.989 -0.333 -2.191 0.273 RESID 88 (T): -1.017 -0.026 -0.332 0.929 -0.085 0.463 RESID 89 (L): -0.825 -0.013 -0.001 -0.591 0.972 -0.672 RESID 90 (T): -2.930 0.218 0.919 -1.487 0.499 -0.126 RESID 91 (D): 0.209 0.113 -1.155 0.194 0.943 -0.159 RESID 92 (L): 0.661 0.174 0.457 -1.363 -1.369 0.122 RESID 93 (G): 4.172 ----- 2.079 -0.531 ----- 0.292 RESID 94 (T): 1.825 -0.380 -1.598 1.375 -0.647 0.648 RESID 95 (A): -1.003 -0.495 -0.251 0.207 -1.072 -0.016 RESID 96 (T): -5.106 -0.420 -1.273 -0.027 -0.377 -0.036 RESID 97 (D): 0.499 -0.143 1.063 0.062 -0.522 -0.562 RESID 98 (V): 1.620 -0.303 0.292 -0.033 -0.038 -0.350 RESID 99 (G): 0.724 ----- -1.034 1.581 ----- 0.639 RESID 100 (Y): -0.576 0.004 0.821 0.211 -1.128 0.859 RESID 101 (R): 2.588 0.059 0.169 0.778 -0.031 -0.038 RESID 102 (F): -0.978 0.176 0.441 -1.399 -0.718 -0.114 RESID 103 (M): -0.233 0.044 -0.277 -0.341 2.549 0.570 RESID 104 (K): -1.389 0.058 -1.057 -0.509 -0.646 -0.150 RESID 105 (T): -1.551 0.010 0.820 -0.265 0.154 -0.292 RESID 106 (V): 3.334 0.073 0.825 0.387 0.596 -0.272 RESID 107 (N): 0.862 0.072 1.294 0.620 0.128 0.089 RESID 108 (D): 1.226 0.135 0.458 -0.397 0.192 0.254 RESID 109 (A): 0.855 0.043 -0.137 -0.903 -0.924 0.103 RESID 110 (S): 0.633 0.025 -0.995 0.550 0.700 -0.006 RESID 111 (Q): -2.700 0.273 -1.018 -2.629 0.192 0.178 RESID 112 (G): 0.739 ----- -0.748 -1.017 ----- -0.058 RESID 113 (D): -0.310 -0.215 -0.745 0.068 -2.282 0.390 RESID 114 (R): -1.740 0.431 0.796 -1.356 1.504 -0.160 RESID 115 (Q): 0.276 -0.003 -0.388 0.183 -1.528 0.568 RESID 116 (A): 4.026 0.050 0.131 0.564 0.434 1.295 RESID 117 (E): -0.509 -0.024 -0.923 -0.127 0.338 0.982 RESID 118 (L): -1.786 -0.058 -0.409 0.634 0.863 -0.072 RESID 119 (I): 1.024 0.273 -0.985 -0.913 0.520 0.680 RESID 120 (N): 0.288 0.188 -0.400 0.332 0.976 0.124 RESID 121 (A): 2.706 0.225 -0.490 -0.109 0.681 -0.188 RESID 122 (E): 0.921 0.161 -0.456 0.350 -0.153 0.219 RESID 123 (A): 1.359 0.115 -0.065 0.384 0.940 0.477 RESID 124 (R): 1.043 0.075 -1.850 0.509 -0.647 0.276 RESID 125 (D): -1.108 -0.269 0.510 -0.542 1.239 -0.039 RESID 126 (E): 2.034 0.049 -0.340 -0.396 -3.207 -0.089 RESID 127 (D): 3.241 -0.041 -1.140 0.350 0.927 -0.105 RESID 128 (G): 4.308 ----- -0.083 -0.258 ----- 0.619 RESID 129 (Q): 3.037 -0.035 -0.445 -0.755 -1.349 -0.078 RESID 130 (V): 1.140 0.068 0.921 0.741 -0.341 -0.358 RESID 131 (Y): 1.601 0.177 0.701 0.185 0.937 -0.169 RESID 132 (Y): -2.468 0.762 -0.130 -1.928 -1.210 -0.006 RESID 133 (T): -1.005 0.863 1.231 -0.576 -0.199 0.028 RESID 134 (L): -1.141 0.519 -0.193 -1.698 -0.491 0.516 RESID 135 (E): -0.079 0.842 0.866 -0.681 -0.515 0.182 RESID 136 (Y): 3.051 -0.328 -2.406 0.073 0.402 0.790 RESID 137 (R): -2.002 0.479 -0.561 -1.351 -1.371 0.486 RESID 138 (V): -1.159 0.168 -0.423 0.443 0.291 -0.195 RESID 139 (L): 4.690 -0.180 1.626 0.509 -1.382 0.965 RESID 140 (V): -1.124 0.085 0.044 0.189 1.631 0.049 RESID 141 (G): 0.050 ----- 0.386 0.312 ----- 0.734 RESID 142 (D): -0.060 -0.060 0.545 1.016 -0.219 0.226 RESID 143 (N): -0.875 -0.066 0.360 0.319 0.344 -0.302 RESID 144 (V): 1.012 0.074 0.368 1.309 ----- 0.264 RESID 145 (E): 1.398 0.245 0.367 -0.547 1.181 0.241 RESID 146 (R): 0.462 0.627 -1.763 -0.844 1.412 0.010 RESID 147 (H): 7.712 0.244 -0.566 -0.592 0.505 1.253 RESID 148 (D): 0.785 0.846 0.598 -0.729 -0.982 0.962 RESID 149 (L): -3.287 0.374 0.050 0.558 2.032 0.471 RESID 150 (A): -0.779 0.475 0.612 -0.467 -0.671 0.653 RESID 151 (S): -0.952 0.336 -0.035 -0.100 0.605 0.853 RESID 152 (V): -3.512 0.680 0.644 -1.357 2.559 0.439 RESID 153 (T): -4.761 -0.148 -1.894 0.346 -3.123 -0.080 RESID 154 (T): -7.636 0.659 -0.467 -1.672 1.484 -0.429 RESID 155 (N): -7.051 0.210 0.415 1.282 2.001 0.281 RESID 156 (R): -1.682 -0.185 -0.492 -0.279 -1.297 0.701 RESID 157 (G): 1.980 ----- 0.112 0.855 ----- 0.359 RESID 158 (K): -0.998 0.308 -0.417 -0.846 -0.334 0.150 RESID 159 (L): -1.164 0.168 0.058 -0.210 0.475 -0.082 RESID 160 (I): 2.573 -0.205 -1.697 1.001 -0.550 0.114 RESID 161 (T): -1.106 -0.487 -1.230 0.817 -0.967 -0.068 RESID 162 (F): 3.103 0.031 -0.192 -1.368 -1.545 0.218 RESID 163 (D): -1.963 -0.416 0.180 0.003 -0.261 0.432 RESID 164 (L): 3.983 -0.301 -1.120 -0.474 -2.257 -0.085 RESID 165 (S): -5.140 -0.117 -0.038 -1.174 0.983 0.373 RESID 166 (T): -0.428 0.430 0.356 -1.212 -3.684 0.544 RESID 167 (A): 0.406 0.318 0.828 -1.161 0.660 -0.551 RESID 168 (E): 1.534 0.759 1.085 0.227 -0.273 -0.415 RESID 169 (D): -5.195 0.026 -0.273 -0.531 -0.146 -0.116 RESID 170 (R): 1.202 -0.356 -0.334 0.051 0.463 0.114 RESID 171 (W): -1.196 -0.638 -0.667 -0.687 -0.070 -0.287 RESID 172 (D): -3.143 -0.545 -0.874 0.532 -0.501 0.283 RESID 173 (T): -1.453 -0.159 0.093 0.173 -0.123 -0.160 RESID 174 (V): -1.069 -0.043 1.114 1.258 2.714 -0.506 RESID 175 (K): 2.733 -0.787 -0.840 0.622 -1.385 0.475 RESID 176 (S): -1.782 -0.336 0.756 0.755 -0.119 0.045 RESID 177 (L): 2.555 0.381 0.701 -0.401 -0.171 0.557 RESID 178 (F): 2.473 0.300 -0.527 -2.916 -1.987 2.401 RESID 179 (D): 1.543 -0.045 0.639 0.214 0.036 0.945 RESID 180 (T): 1.143 -0.150 0.121 0.130 0.110 -0.637 RESID 181 (V): 1.908 0.030 3.064 -0.069 0.331 0.456 RESID 182 (A): 4.050 1.368 2.059 2.136 -0.536 1.810 RESID 183 (S): 0.878 -0.342 -2.327 1.813 -0.462 0.245 RESID 184 (S): 0.293 -0.065 -1.741 -0.889 -0.229 -0.222 RESID 185 (F): 3.809 0.265 -0.639 -0.468 -1.017 -0.558 RESID 186 (H): 7.270 0.593 -0.465 -0.806 -1.863 0.077 RESID 187 (V): -4.625 -0.011 0.331 -0.625 -1.531 -0.090 DATA CS_STAT_INFO N RMS: 2.765 ppm Count: 164 Average Difference: 0.230 +/- 2.764 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 183 Average Difference: -0.106 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.872 ppm Count: 168 Average Difference: 0.071 +/- 0.872 ppm DATA CS_STAT_INFO CA RMS: 0.890 ppm Count: 168 Average Difference: 0.034 +/- 0.892 ppm DATA CS_STAT_INFO CB RMS: 1.171 ppm Count: 152 Average Difference: 0.028 +/- 1.174 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 164 Average Difference: -0.162 +/- 0.488 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 20 (P): HA 4.472 4.472 4.204 0.268 RESID 20 (P): C 177.006 177.006 178.044 -1.038 RESID 20 (P): CA 63.040 63.040 64.503 -1.463 RESID 20 (P): CB 32.064 32.064 32.056 0.008 RESID 21 (L): N 122.423 122.423 117.051 5.372 RESID 21 (L): HA 4.341 4.341 4.277 0.064 RESID 21 (L): C 177.928 177.928 178.585 -0.657 RESID 21 (L): CA 55.318 55.318 56.616 -1.298 RESID 21 (L): CB 42.266 42.266 40.560 1.706 RESID 21 (L): H 8.551 8.551 7.703 0.848 RESID 22 (G): N 109.759 109.759 108.239 1.520 RESID 22 (G): C 174.309 174.309 173.793 0.516 RESID 22 (G): CA 45.230 45.230 44.416 0.813 RESID 22 (G): H 8.423 8.423 7.883 0.540 RESID 23 (S): N 115.538 115.538 114.895 0.643 RESID 23 (S): HA 4.488 4.488 4.259 0.229 RESID 23 (S): C 174.841 174.841 174.592 0.249 RESID 23 (S): CA 58.329 58.329 58.254 0.075 RESID 23 (S): CB 63.957 63.957 64.171 -0.214 RESID 23 (S): H 8.233 8.233 7.546 0.687 RESID 24 (C): N 120.699 120.699 122.567 -1.868 RESID 24 (C): HA 4.542 4.542 4.484 0.058 RESID 24 (C): C 175.079 175.079 175.439 -0.360 RESID 24 (C): CA 58.717 58.717 59.889 -1.172 RESID 24 (C): CB 27.969 27.969 28.501 -0.532 RESID 24 (C): H 8.493 8.493 8.320 0.173 RESID 25 (G): N 110.895 110.895 113.937 -3.042 RESID 25 (G): C 174.402 174.402 174.839 -0.437 RESID 25 (G): CA 45.478 45.478 45.347 0.131 RESID 25 (G): H 8.449 8.449 8.680 -0.231 RESID 26 (G): N 108.733 108.733 107.763 0.970 RESID 26 (G): C 174.113 174.113 174.306 -0.193 RESID 26 (G): CA 45.180 45.180 44.676 0.504 RESID 26 (G): H 8.236 8.236 8.433 -0.197 RESID 27 (V): N 118.903 118.903 116.488 2.415 RESID 27 (V): HA 4.124 4.124 4.608 -0.484 RESID 27 (V): C 176.630 176.630 174.942 1.688 RESID 27 (V): CA 62.385 62.385 60.864 1.521 RESID 27 (V): CB 32.521 32.521 33.133 -0.612 RESID 27 (V): H 8.019 8.019 7.439 0.580 RESID 28 (G): N 112.317 112.317 111.099 1.218 RESID 28 (G): C 174.378 174.378 174.067 0.311 RESID 28 (G): CA 45.346 45.346 44.910 0.436 RESID 28 (G): H 8.483 8.483 8.380 0.103 RESID 29 (I): N 119.788 119.788 120.800 -1.012 RESID 29 (I): HA 4.081 4.081 4.404 -0.323 RESID 29 (I): C 176.168 176.168 177.178 -1.010 RESID 29 (I): CA 61.412 61.412 59.207 2.205 RESID 29 (I): CB 38.557 38.557 37.891 0.666 RESID 29 (I): H 7.948 7.948 7.535 0.413 RESID 30 (A): N 126.009 126.009 127.684 -1.675 RESID 30 (A): HA 4.288 4.288 4.073 0.215 RESID 30 (A): C 177.504 177.504 176.991 0.513 RESID 30 (A): CA 52.865 52.865 54.135 -1.270 RESID 30 (A): CB 18.966 18.966 18.805 0.161 RESID 30 (A): H 8.247 8.247 8.269 -0.022 RESID 31 (S): N 113.949 113.949 111.490 2.459 RESID 31 (S): HA 4.392 4.392 4.440 -0.048 RESID 31 (S): C 173.644 173.644 172.486 1.158 RESID 31 (S): CA 58.329 58.329 57.818 0.511 RESID 31 (S): CB 63.609 63.609 65.023 -1.414 RESID 31 (S): H 8.045 8.045 7.846 0.199 RESID 32 (L): N 122.240 122.240 122.593 -0.353 RESID 32 (L): HA 4.545 4.545 4.303 0.242 RESID 32 (L): C 176.001 176.001 176.391 -0.390 RESID 32 (L): CA 53.877 53.877 53.752 0.125 RESID 32 (L): CB 44.245 44.245 43.495 0.750 RESID 32 (L): H 7.749 7.749 8.393 -0.644 RESID 33 (Q): N 120.685 120.685 120.657 0.028 RESID 33 (Q): HA 4.382 4.382 4.503 -0.121 RESID 33 (Q): C 172.944 172.944 172.748 0.196 RESID 33 (Q): CA 53.461 53.461 53.545 -0.084 RESID 33 (Q): CB 30.743 30.743 31.911 -1.168 RESID 33 (Q): H 8.780 8.780 8.051 0.729 RESID 34 (R): N 120.341 120.341 118.251 2.090 RESID 34 (R): HA 4.904 4.904 4.716 0.188 RESID 34 (R): C 175.846 175.846 174.805 1.041 RESID 34 (R): CA 55.701 55.701 54.592 1.109 RESID 34 (R): CB 32.742 32.742 33.441 -0.699 RESID 34 (R): H 8.274 8.274 8.272 0.002 RESID 35 (Y): N 128.733 128.733 120.267 8.466 RESID 35 (Y): HA 4.558 4.558 5.056 -0.498 RESID 35 (Y): C 173.307 173.307 173.931 -0.624 RESID 35 (Y): CA 57.733 57.733 54.548 3.185 RESID 35 (Y): CB 41.583 41.583 39.642 1.941 RESID 35 (Y): H 9.104 9.104 8.174 0.930 RESID 36 (S): N 119.150 119.150 114.957 4.193 RESID 36 (S): HA 4.786 4.786 5.093 -0.307 RESID 36 (S): C 172.002 172.002 173.251 -1.249 RESID 36 (S): CA 56.341 56.341 57.627 -1.286 RESID 36 (S): CB 65.327 65.327 66.939 -1.612 RESID 36 (S): H 7.398 7.398 8.457 -1.059 RESID 37 (D): N 124.935 124.935 122.213 2.722 RESID 37 (D): HA 4.671 4.671 5.069 -0.398 RESID 37 (D): C 176.089 176.089 176.642 -0.553 RESID 37 (D): CA 52.809 52.809 53.413 -0.604 RESID 37 (D): CB 42.465 42.465 42.967 -0.502 RESID 37 (D): H 8.607 8.607 8.598 0.009 RESID 38 (T): N 117.032 117.032 121.082 -4.050 RESID 38 (T): HA 4.316 4.316 3.905 0.411 RESID 38 (T): C 175.794 175.794 175.990 -0.196 RESID 38 (T): CA 63.123 63.123 65.952 -2.829 RESID 38 (T): CB 68.905 68.905 69.117 -0.212 RESID 38 (T): H 8.470 8.470 8.708 -0.238 RESID 39 (K): N 124.893 124.893 119.829 5.064 RESID 39 (K): HA 4.189 4.189 3.949 0.240 RESID 39 (K): C 177.678 177.678 177.616 0.062 RESID 39 (K): CA 58.795 58.795 59.456 -0.661 RESID 39 (K): CB 31.668 31.668 32.355 -0.687 RESID 39 (K): H 8.201 8.201 7.643 0.558 RESID 40 (D): N 118.183 118.183 115.462 2.721 RESID 40 (D): HA 4.821 4.821 4.465 0.356 RESID 40 (D): C 176.752 176.752 177.271 -0.519 RESID 40 (D): CA 54.879 54.879 53.596 1.283 RESID 40 (D): CB 41.869 41.869 40.869 1.000 RESID 40 (D): H 8.480 8.480 8.017 0.463 RESID 41 (G): N 108.978 108.978 108.970 0.008 RESID 41 (G): C 172.396 172.396 173.221 -0.825 RESID 41 (G): CA 47.116 47.116 45.731 1.385 RESID 41 (G): H 7.421 7.421 8.446 -1.025 RESID 42 (Y): N 112.046 112.046 116.135 -4.089 RESID 42 (Y): HA 5.394 5.394 5.853 -0.459 RESID 42 (Y): C 173.028 173.028 173.043 -0.015 RESID 42 (Y): CA 55.832 55.832 54.140 1.692 RESID 42 (Y): CB 41.854 41.854 41.333 0.521 RESID 42 (Y): H 7.506 7.506 7.777 -0.271 RESID 43 (E): N 117.470 117.470 120.281 -2.811 RESID 43 (E): HA 5.468 5.468 5.114 0.354 RESID 43 (E): C 173.311 173.311 174.456 -1.145 RESID 43 (E): CA 54.231 54.231 55.302 -1.071 RESID 43 (E): CB 33.625 33.625 34.151 -0.526 RESID 43 (E): H 8.934 8.934 8.733 0.201 RESID 44 (F): N 112.795 112.795 117.424 -4.629 RESID 44 (F): HA 4.842 4.842 5.203 -0.361 RESID 44 (F): C 172.776 172.776 173.188 -0.412 RESID 44 (F): CA 56.616 56.616 57.178 -0.562 RESID 44 (F): CB 40.449 40.449 41.156 -0.707 RESID 44 (F): H 8.532 8.532 8.534 -0.002 RESID 45 (L): N 119.784 119.784 121.772 -1.988 RESID 45 (L): HA 5.520 5.520 4.435 1.085 RESID 45 (L): C 174.965 174.965 176.468 -1.503 RESID 45 (L): CA 52.774 52.774 54.907 -2.133 RESID 45 (L): CB 44.650 44.650 43.244 1.406 RESID 45 (L): H 9.241 9.241 8.886 0.355 RESID 46 (Y): N 113.008 113.008 119.303 -6.295 RESID 46 (Y): HA 4.913 4.913 4.594 0.319 RESID 46 (Y): C 171.354 171.354 171.640 -0.286 RESID 46 (Y): CA 54.757 54.757 54.882 -0.124 RESID 46 (Y): CB 38.147 38.147 38.422 -0.275 RESID 46 (Y): H 8.951 8.951 8.621 0.330 RESID 47 (P): HA 4.007 4.007 4.060 -0.053 RESID 47 (P): C 176.165 176.165 176.127 0.038 RESID 47 (P): CA 63.318 63.318 61.960 1.358 RESID 47 (P): CB 31.340 31.340 32.617 -1.277 RESID 48 (N): N 119.923 119.923 119.281 0.642 RESID 48 (N): HA 4.263 4.263 4.266 -0.003 RESID 48 (N): C 176.347 176.347 176.373 -0.026 RESID 48 (N): CA 55.201 55.201 53.199 2.002 RESID 48 (N): CB 38.588 38.588 37.857 0.731 RESID 48 (N): H 8.163 8.163 7.633 0.530 RESID 49 (G): N 111.442 111.442 106.456 4.986 RESID 49 (G): C 174.985 174.985 174.568 0.417 RESID 49 (G): CA 45.392 45.392 45.224 0.168 RESID 49 (G): H 8.702 8.702 8.623 0.079 RESID 50 (W): N 122.100 122.100 121.598 0.502 RESID 50 (W): HA 5.342 5.342 5.256 0.086 RESID 50 (W): C 176.370 176.370 177.616 -1.246 RESID 50 (W): CA 57.293 57.293 56.527 0.766 RESID 50 (W): CB 30.104 30.104 29.762 0.342 RESID 50 (W): H 8.008 8.008 7.684 0.324 RESID 51 (I): N 117.163 117.163 120.367 -3.204 RESID 51 (I): HA 4.955 4.955 4.815 0.140 RESID 51 (I): C 175.549 175.549 175.308 0.241 RESID 51 (I): CA 59.228 59.228 59.983 -0.755 RESID 51 (I): CB 42.089 42.089 40.276 1.813 RESID 51 (I): H 9.249 9.249 8.902 0.347 RESID 52 (G): N 111.812 111.812 112.671 -0.859 RESID 52 (G): C 173.956 173.956 173.974 -0.018 RESID 52 (G): CA 45.404 45.404 43.981 1.423 RESID 52 (G): H 8.787 8.787 8.449 0.338 RESID 53 (V): N 122.174 122.174 125.216 -3.042 RESID 53 (V): HA 4.144 4.144 4.223 -0.079 RESID 53 (V): C 174.921 174.921 175.524 -0.603 RESID 53 (V): CA 60.657 60.657 61.305 -0.648 RESID 53 (V): CB 34.040 34.040 33.742 0.298 RESID 53 (V): H 7.763 7.763 8.684 -0.921 RESID 54 (D): N 125.424 125.424 125.940 -0.516 RESID 54 (D): HA 4.589 4.589 4.524 0.065 RESID 54 (D): C 176.890 176.890 175.807 1.083 RESID 54 (D): CA 54.450 54.450 54.210 0.240 RESID 54 (D): CB 41.173 41.173 41.083 0.090 RESID 54 (D): H 8.425 8.425 8.570 -0.145 RESID 55 (V): N 120.335 120.335 114.001 6.334 RESID 55 (V): HA 4.168 4.168 4.260 -0.092 RESID 55 (V): C 176.785 176.785 175.120 1.665 RESID 55 (V): CA 61.919 61.919 61.499 0.419 RESID 55 (V): CB 31.790 31.790 32.389 -0.599 RESID 55 (V): H 8.215 8.215 8.279 -0.064 RESID 56 (K): N 124.881 124.881 122.555 2.326 RESID 56 (K): HA 4.202 4.202 4.307 -0.105 RESID 56 (K): C 177.828 177.828 177.697 0.131 RESID 56 (K): CA 58.003 58.003 57.416 0.587 RESID 56 (K): CB 31.637 31.637 32.220 -0.583 RESID 56 (K): H 8.331 8.331 8.290 0.041 RESID 57 (G): N 111.152 111.152 112.289 -1.137 RESID 57 (G): C 174.253 174.253 174.201 0.052 RESID 57 (G): CA 45.360 45.360 44.693 0.667 RESID 57 (G): H 8.651 8.651 8.929 -0.278 RESID 58 (A): N 123.085 123.085 122.334 0.751 RESID 58 (A): HA 4.383 4.383 4.431 -0.048 RESID 58 (A): C 177.125 177.125 177.324 -0.199 RESID 58 (A): CA 52.354 52.354 51.451 0.903 RESID 58 (A): CB 19.617 19.617 19.479 0.139 RESID 58 (A): H 7.839 7.839 7.553 0.286 RESID 59 (S): N 115.088 115.088 115.278 -0.190 RESID 59 (S): HA 4.688 4.688 4.437 0.251 RESID 59 (S): C 171.885 171.885 173.437 -1.552 RESID 59 (S): CA 56.951 56.951 57.741 -0.790 RESID 59 (S): CB 63.123 63.123 62.654 0.470 RESID 59 (S): H 8.186 8.186 8.236 -0.050 RESID 60 (P): HA 4.349 4.349 4.399 -0.050 RESID 60 (P): C 177.660 177.660 177.297 0.363 RESID 60 (P): CA 64.225 64.225 63.787 0.438 RESID 60 (P): CB 31.541 31.541 31.826 -0.285 RESID 61 (G): N 111.997 111.997 111.810 0.187 RESID 61 (G): C 174.070 174.070 174.023 0.047 RESID 61 (G): CA 45.614 45.614 45.020 0.594 RESID 61 (G): H 8.730 8.730 8.513 0.217 RESID 62 (V): N 120.539 120.539 121.103 -0.564 RESID 62 (V): HA 4.277 4.277 3.838 0.439 RESID 62 (V): C 175.277 175.277 175.296 -0.019 RESID 62 (V): CA 62.927 62.927 64.610 -1.683 RESID 62 (V): CB 31.555 31.555 31.721 -0.166 RESID 62 (V): H 7.573 7.573 7.395 0.178 RESID 63 (D): N 128.619 128.619 127.325 1.294 RESID 63 (D): HA 4.907 4.907 4.818 0.089 RESID 63 (D): C 176.177 176.177 175.242 0.935 RESID 63 (D): CA 55.855 55.855 55.098 0.757 RESID 63 (D): CB 44.275 44.275 43.522 0.753 RESID 63 (D): H 9.084 9.084 8.203 0.881 RESID 64 (V): N 115.687 115.687 117.276 -1.589 RESID 64 (V): HA 4.310 4.310 4.299 0.011 RESID 64 (V): C 172.853 172.853 173.924 -1.071 RESID 64 (V): CA 61.171 61.171 60.564 0.607 RESID 64 (V): CB 35.908 35.908 35.367 0.541 RESID 64 (V): H 7.314 7.314 7.433 -0.119 RESID 65 (V): N 124.933 124.933 123.778 1.155 RESID 65 (V): HA 5.056 5.056 4.397 0.659 RESID 65 (V): C 175.266 175.266 174.188 1.078 RESID 65 (V): CA 61.082 61.082 61.323 -0.241 RESID 65 (V): CB 36.667 36.667 34.172 2.495 RESID 65 (V): H 8.146 8.146 7.887 0.259 RESID 66 (F): N 122.916 122.916 126.423 -3.507 RESID 66 (F): HA 5.491 5.491 5.345 0.146 RESID 66 (F): C 174.371 174.371 174.324 0.047 RESID 66 (F): CA 56.529 56.529 56.541 -0.012 RESID 66 (F): CB 44.159 44.159 42.251 1.908 RESID 66 (F): H 8.469 8.469 9.067 -0.598 RESID 67 (R): N 116.381 116.381 121.940 -5.559 RESID 67 (R): HA 4.505 4.505 4.610 -0.105 RESID 67 (R): C 173.455 173.455 173.924 -0.469 RESID 67 (R): CA 53.834 53.834 54.519 -0.685 RESID 67 (R): CB 34.898 34.898 34.617 0.281 RESID 67 (R): H 9.271 9.271 8.832 0.439 RESID 68 (D): N 121.066 121.066 126.161 -5.095 RESID 68 (D): HA 4.051 4.051 4.686 -0.635 RESID 68 (D): C 176.670 176.670 175.701 0.969 RESID 68 (D): CA 54.616 54.616 54.168 0.448 RESID 68 (D): CB 42.901 42.901 41.267 1.634 RESID 68 (D): H 7.165 7.165 8.282 -1.117 RESID 69 (L): N 124.078 124.078 126.312 -2.234 RESID 69 (L): HA 4.025 4.025 4.177 -0.152 RESID 69 (L): C 177.463 177.463 178.408 -0.945 RESID 69 (L): CA 57.408 57.408 57.599 -0.191 RESID 69 (L): CB 43.149 43.149 42.475 0.674 RESID 69 (L): H 8.314 8.314 7.896 0.418 RESID 70 (I): N 118.341 118.341 117.724 0.617 RESID 70 (I): HA 4.073 4.073 3.926 0.147 RESID 70 (I): C 177.093 177.093 176.206 0.887 RESID 70 (I): CA 61.858 61.858 63.825 -1.967 RESID 70 (I): CB 38.620 38.620 38.050 0.570 RESID 70 (I): H 8.178 8.178 8.100 0.078 RESID 71 (E): N 122.254 122.254 119.267 2.987 RESID 71 (E): HA 4.384 4.384 4.577 -0.193 RESID 71 (E): C 176.084 176.084 175.557 0.527 RESID 71 (E): CA 54.808 54.808 55.166 -0.358 RESID 71 (E): CB 28.758 28.758 30.136 -1.378 RESID 71 (E): H 8.974 8.974 8.315 0.659 RESID 72 (R): N 121.414 121.414 122.892 -1.478 RESID 72 (R): HA 3.982 3.982 4.040 -0.058 RESID 72 (R): C 176.478 176.478 177.224 -0.746 RESID 72 (R): CA 58.240 58.240 58.975 -0.735 RESID 72 (R): CB 29.964 29.964 30.591 -0.627 RESID 72 (R): H 8.052 8.052 8.482 -0.430 RESID 73 (D): N 117.425 117.425 117.875 -0.450 RESID 73 (D): HA 4.451 4.451 4.481 -0.030 RESID 73 (D): C 173.783 173.783 176.488 -2.705 RESID 73 (D): CA 55.074 55.074 56.115 -1.042 RESID 73 (D): CB 40.742 40.742 40.164 0.578 RESID 73 (D): H 8.455 8.455 8.394 0.061 RESID 74 (E): N 124.050 124.050 119.720 4.330 RESID 74 (E): HA 5.499 5.499 4.532 0.967 RESID 74 (E): C 174.110 174.110 175.434 -1.324 RESID 74 (E): CA 56.478 56.478 56.565 -0.087 RESID 74 (E): CB 32.446 32.446 30.076 2.370 RESID 74 (E): H 7.773 7.773 8.034 -0.261 RESID 75 (N): N 119.794 119.794 123.620 -3.826 RESID 75 (N): HA 4.763 4.763 4.900 -0.137 RESID 75 (N): C 171.893 171.893 172.916 -1.023 RESID 75 (N): CA 52.963 52.963 52.990 -0.027 RESID 75 (N): CB 42.369 42.369 42.982 -0.613 RESID 75 (N): H 8.891 8.891 8.546 0.345 RESID 76 (L): N 116.438 116.438 123.830 -7.392 RESID 76 (L): HA 5.341 5.341 5.120 0.221 RESID 76 (L): C 174.630 174.630 174.240 0.390 RESID 76 (L): CA 52.828 52.828 53.919 -1.091 RESID 76 (L): CB 45.879 45.879 46.266 -0.387 RESID 76 (L): H 9.166 9.166 8.787 0.379 RESID 77 (S): N 114.543 114.543 119.136 -4.593 RESID 77 (S): HA 5.432 5.432 4.958 0.474 RESID 77 (S): C 172.602 172.602 172.500 0.102 RESID 77 (S): CA 56.593 56.593 56.970 -0.377 RESID 77 (S): CB 66.720 66.720 65.640 1.080 RESID 77 (S): H 8.352 8.352 9.190 -0.838 RESID 78 (V): N 122.017 122.017 126.205 -4.188 RESID 78 (V): HA 4.969 4.969 4.354 0.615 RESID 78 (V): C 174.861 174.861 174.393 0.468 RESID 78 (V): CA 61.184 61.184 60.993 0.191 RESID 78 (V): CB 33.312 33.312 33.144 0.168 RESID 78 (V): H 8.306 8.306 8.378 -0.072 RESID 79 (I): N 128.458 128.458 128.270 0.188 RESID 79 (I): HA 4.721 4.721 4.600 0.121 RESID 79 (I): C 175.639 175.639 174.296 1.343 RESID 79 (I): CA 60.244 60.244 60.603 -0.360 RESID 79 (I): CB 41.286 41.286 40.202 1.084 RESID 79 (I): H 9.193 9.193 7.754 1.439 RESID 80 (I): N 129.957 129.957 126.727 3.230 RESID 80 (I): HA 5.042 5.042 4.933 0.109 RESID 80 (I): C 175.727 175.727 174.690 1.037 RESID 80 (I): CA 60.158 60.158 59.565 0.593 RESID 80 (I): CB 39.777 39.777 40.948 -1.171 RESID 80 (I): H 9.140 9.140 8.892 0.248 RESID 81 (S): N 122.084 122.084 119.845 2.239 RESID 81 (S): HA 4.878 4.878 4.764 0.114 RESID 81 (S): C 172.933 172.933 172.364 0.569 RESID 81 (S): CA 56.689 56.689 55.990 0.698 RESID 81 (S): CB 65.862 65.862 65.127 0.735 RESID 81 (S): H 9.079 9.079 8.922 0.157 RESID 82 (E): N 121.983 121.983 122.818 -0.835 RESID 82 (E): HA 4.592 4.592 4.836 -0.244 RESID 82 (E): C 176.501 176.501 176.492 0.009 RESID 82 (E): CA 56.841 56.841 55.150 1.691 RESID 82 (E): CB 30.510 30.510 31.220 -0.710 RESID 82 (E): H 8.664 8.664 8.518 0.146 RESID 83 (I): N 121.194 121.194 121.550 -0.356 RESID 83 (I): HA 4.577 4.577 4.613 -0.036 RESID 83 (I): C 173.233 173.233 174.012 -0.779 RESID 83 (I): CA 58.798 58.798 57.975 0.823 RESID 83 (I): CB 39.488 39.488 37.917 1.571 RESID 83 (I): H 8.271 8.271 7.858 0.413 RESID 84 (P): HA 4.451 4.451 4.657 -0.206 RESID 84 (P): C 177.697 177.697 178.103 -0.406 RESID 84 (P): CA 63.197 63.197 62.471 0.726 RESID 84 (P): CB 32.065 32.065 32.822 -0.757 RESID 85 (S): N 116.018 116.018 118.679 -2.661 RESID 85 (S): HA 4.149 4.149 4.135 0.014 RESID 85 (S): C 174.387 174.387 174.930 -0.543 RESID 85 (S): CA 60.348 60.348 60.612 -0.264 RESID 85 (S): CB 63.402 63.402 63.062 0.340 RESID 85 (S): H 8.465 8.465 8.487 -0.022 RESID 86 (D): N 118.568 118.568 121.572 -3.004 RESID 86 (D): HA 4.558 4.558 4.562 -0.004 RESID 86 (D): C 175.732 175.732 175.649 0.083 RESID 86 (D): CA 53.810 53.810 55.099 -1.289 RESID 86 (D): CB 40.218 40.218 41.136 -0.918 RESID 86 (D): H 8.531 8.531 8.365 0.166 RESID 87 (K): N 119.225 119.225 117.803 1.422 RESID 87 (K): HA 4.682 4.682 4.720 -0.038 RESID 87 (K): C 175.814 175.814 175.176 0.638 RESID 87 (K): CA 54.861 54.861 55.124 -0.263 RESID 87 (K): CB 33.706 33.706 35.850 -2.144 RESID 87 (K): H 7.653 7.653 7.497 0.156 RESID 88 (T): N 113.175 113.175 111.142 2.033 RESID 88 (T): HA 4.529 4.529 4.503 0.026 RESID 88 (T): C 175.278 175.278 175.610 -0.332 RESID 88 (T): CA 60.699 60.699 59.488 1.211 RESID 88 (T): CB 70.710 70.710 71.648 -0.938 RESID 88 (T): H 8.608 8.608 8.174 0.434 RESID 89 (L): N 121.978 121.978 121.133 0.845 RESID 89 (L): HA 3.937 3.937 3.973 -0.036 RESID 89 (L): C 177.698 177.698 177.994 -0.296 RESID 89 (L): CA 57.764 57.764 58.446 -0.682 RESID 89 (L): CB 42.495 42.495 41.644 0.851 RESID 89 (L): H 7.998 7.998 8.844 -0.846 RESID 90 (T): N 106.680 106.680 109.257 -2.577 RESID 90 (T): HA 4.221 4.221 4.001 0.220 RESID 90 (T): C 176.248 176.248 175.452 0.796 RESID 90 (T): CA 63.648 63.648 65.016 -1.368 RESID 90 (T): CB 68.620 68.620 68.475 0.145 RESID 90 (T): H 7.798 7.798 7.363 0.435 RESID 91 (D): N 120.626 120.626 121.059 -0.433 RESID 91 (D): HA 4.610 4.610 4.465 0.145 RESID 91 (D): C 177.133 177.133 178.738 -1.605 RESID 91 (D): CA 55.601 55.601 56.025 -0.424 RESID 91 (D): CB 41.673 41.673 41.239 0.434 RESID 91 (D): H 7.805 7.805 7.738 0.067 RESID 92 (L): N 120.238 120.238 119.390 0.848 RESID 92 (L): HA 4.221 4.221 4.069 0.152 RESID 92 (L): C 176.907 176.907 176.725 0.182 RESID 92 (L): CA 55.643 55.643 56.652 -1.009 RESID 92 (L): CB 41.324 41.324 42.833 -1.509 RESID 92 (L): H 8.182 8.182 8.196 -0.014 RESID 93 (G): N 105.772 105.772 101.024 4.748 RESID 93 (G): C 173.853 173.853 172.221 1.632 RESID 93 (G): CA 44.028 44.028 44.766 -0.738 RESID 93 (G): H 7.713 7.713 7.341 0.372 RESID 94 (T): N 111.354 111.354 109.809 1.545 RESID 94 (T): HA 4.426 4.426 4.781 -0.355 RESID 94 (T): C 174.396 174.396 176.072 -1.676 RESID 94 (T): CA 61.220 61.220 60.436 0.784 RESID 94 (T): CB 71.400 71.400 71.963 -0.563 RESID 94 (T): H 8.842 8.842 8.174 0.668 RESID 95 (A): N 122.586 122.586 123.430 -0.844 RESID 95 (A): HA 3.326 3.326 4.065 -0.739 RESID 95 (A): C 179.120 179.120 179.639 -0.519 RESID 95 (A): CA 55.624 55.624 55.586 0.038 RESID 95 (A): CB 16.979 16.979 17.890 -0.911 RESID 95 (A): H 8.861 8.861 8.895 -0.034 RESID 96 (T): N 110.298 110.298 114.656 -4.358 RESID 96 (T): HA 3.479 3.479 3.986 -0.507 RESID 96 (T): C 175.297 175.297 176.674 -1.377 RESID 96 (T): CA 66.314 66.314 66.879 -0.565 RESID 96 (T): CB 68.335 68.335 68.469 -0.134 RESID 96 (T): H 7.757 7.757 7.686 0.071 RESID 97 (D): N 122.829 122.829 122.721 0.108 RESID 97 (D): HA 4.412 4.412 4.631 -0.219 RESID 97 (D): C 179.693 179.693 178.787 0.906 RESID 97 (D): CA 57.994 57.994 57.225 0.769 RESID 97 (D): CB 40.531 40.531 40.789 -0.258 RESID 97 (D): H 7.448 7.448 7.981 -0.533 RESID 98 (V): N 121.175 121.175 119.302 1.873 RESID 98 (V): HA 3.482 3.482 3.718 -0.236 RESID 98 (V): C 178.667 178.667 178.220 0.447 RESID 98 (V): CA 66.557 66.557 66.171 0.386 RESID 98 (V): CB 31.508 31.508 31.746 -0.238 RESID 98 (V): H 8.390 8.390 8.780 -0.390 RESID 99 (G): N 108.920 108.920 108.018 0.902 RESID 99 (G): C 175.133 175.133 175.962 -0.829 RESID 99 (G): CA 49.050 49.050 47.195 1.855 RESID 99 (G): H 8.630 8.630 7.692 0.938 RESID 100 (Y): N 121.598 121.598 122.371 -0.773 RESID 100 (Y): HA 4.328 4.328 4.138 0.190 RESID 100 (Y): C 179.383 179.383 178.509 0.874 RESID 100 (Y): CA 61.739 61.739 61.843 -0.104 RESID 100 (Y): CB 37.099 37.099 38.027 -0.928 RESID 100 (Y): H 8.880 8.880 8.104 0.776 RESID 101 (R): N 121.436 121.436 118.228 3.208 RESID 101 (R): HA 4.087 4.087 3.958 0.129 RESID 101 (R): C 178.906 178.906 178.579 0.327 RESID 101 (R): CA 59.547 59.547 59.617 -0.070 RESID 101 (R): CB 29.623 29.623 29.924 -0.301 RESID 101 (R): H 8.102 8.102 8.098 0.004 RESID 102 (F): N 121.581 121.581 121.352 0.229 RESID 102 (F): HA 4.387 4.387 4.137 0.250 RESID 102 (F): C 177.731 177.731 177.189 0.542 RESID 102 (F): CA 60.006 60.006 61.453 -1.447 RESID 102 (F): CB 38.241 38.241 38.849 -0.607 RESID 102 (F): H 8.511 8.511 7.860 0.651 RESID 103 (M): N 117.909 117.909 118.784 -0.875 RESID 103 (M): HA 3.850 3.850 3.838 0.012 RESID 103 (M): C 178.063 178.063 178.096 -0.033 RESID 103 (M): CA 57.352 57.352 57.489 -0.137 RESID 103 (M): CB 33.654 33.654 31.283 2.371 RESID 103 (M): H 8.350 8.350 8.193 0.157 RESID 104 (K): N 118.874 118.874 119.451 -0.577 RESID 104 (K): HA 4.004 4.004 3.891 0.113 RESID 104 (K): C 177.910 177.910 178.833 -0.923 RESID 104 (K): CA 59.448 59.448 59.906 -0.458 RESID 104 (K): CB 31.685 31.685 32.319 -0.634 RESID 104 (K): H 7.578 7.578 7.729 -0.151 RESID 105 (T): N 114.567 114.567 116.177 -1.610 RESID 105 (T): HA 3.949 3.949 3.872 0.077 RESID 105 (T): C 176.912 176.912 176.141 0.771 RESID 105 (T): CA 66.108 66.108 66.577 -0.469 RESID 105 (T): CB 68.909 68.909 68.426 0.483 RESID 105 (T): H 7.667 7.667 7.914 -0.247 RESID 106 (V): N 122.160 122.160 119.132 3.028 RESID 106 (V): HA 3.491 3.491 3.447 0.044 RESID 106 (V): C 178.950 178.950 177.943 1.007 RESID 106 (V): CA 65.824 65.824 65.821 0.003 RESID 106 (V): CB 31.509 31.509 31.516 -0.007 RESID 106 (V): H 7.600 7.600 7.842 -0.242 RESID 107 (N): N 120.741 120.741 119.207 1.534 RESID 107 (N): HA 4.490 4.490 4.366 0.124 RESID 107 (N): C 178.483 178.483 176.783 1.700 RESID 107 (N): CA 55.942 55.942 55.661 0.281 RESID 107 (N): CB 37.890 37.890 37.685 0.204 RESID 107 (N): H 8.501 8.501 8.358 0.143 RESID 108 (D): N 121.211 121.211 119.781 1.430 RESID 108 (D): HA 4.480 4.480 4.343 0.137 RESID 108 (D): C 177.598 177.598 176.900 0.698 RESID 108 (D): CA 56.367 56.367 56.514 -0.147 RESID 108 (D): CB 40.242 40.242 40.755 -0.513 RESID 108 (D): H 8.824 8.824 8.318 0.506 RESID 109 (A): N 121.181 121.181 118.322 2.859 RESID 109 (A): HA 4.392 4.392 4.467 -0.075 RESID 109 (A): C 177.936 177.936 177.721 0.215 RESID 109 (A): CA 52.692 52.692 52.693 -0.001 RESID 109 (A): CB 18.889 18.889 20.329 -1.440 RESID 109 (A): H 7.507 7.507 7.364 0.143 RESID 110 (S): N 113.785 113.785 113.467 0.318 RESID 110 (S): HA 4.537 4.537 4.675 -0.138 RESID 110 (S): C 174.252 174.252 174.987 -0.735 RESID 110 (S): CA 58.565 58.565 57.264 1.300 RESID 110 (S): CB 64.795 64.795 64.032 0.763 RESID 110 (S): H 7.611 7.611 7.748 -0.137 RESID 111 (Q): N 119.994 119.994 119.988 0.006 RESID 111 (Q): HA 4.423 4.423 4.238 0.185 RESID 111 (Q): C 176.441 176.441 177.114 -0.673 RESID 111 (Q): CA 55.792 55.792 56.614 -0.822 RESID 111 (Q): CB 28.843 28.843 27.636 1.207 RESID 111 (Q): H 8.414 8.414 8.200 0.214 RESID 112 (G): N 107.948 107.948 109.973 -2.025 RESID 112 (G): C 174.406 174.406 174.815 -0.409 RESID 112 (G): CA 45.942 45.942 46.015 -0.073 RESID 112 (G): H 8.467 8.467 8.516 -0.049 RESID 113 (D): N 119.500 119.500 118.827 0.673 RESID 113 (D): HA 4.556 4.556 4.753 -0.197 RESID 113 (D): C 175.438 175.438 176.225 -0.787 RESID 113 (D): CA 54.680 54.680 54.692 -0.012 RESID 113 (D): CB 40.194 40.194 41.990 -1.796 RESID 113 (D): H 8.423 8.423 8.404 0.019 RESID 114 (R): N 118.992 118.992 120.894 -1.902 RESID 114 (R): HA 5.061 5.061 4.797 0.264 RESID 114 (R): C 175.699 175.699 174.994 0.705 RESID 114 (R): CA 55.043 55.043 56.064 -1.021 RESID 114 (R): CB 32.640 32.640 31.509 1.131 RESID 114 (R): H 7.507 7.507 8.142 -0.635 RESID 115 (Q): N 121.149 121.149 120.145 1.004 RESID 115 (Q): HA 4.669 4.669 4.686 -0.017 RESID 115 (Q): C 173.696 173.696 174.112 -0.416 RESID 115 (Q): CA 54.557 54.557 54.183 0.374 RESID 115 (Q): CB 32.073 32.073 33.675 -1.602 RESID 115 (Q): H 8.814 8.814 8.771 0.043 RESID 116 (A): N 129.789 129.789 125.330 4.459 RESID 116 (A): HA 5.316 5.316 5.251 0.065 RESID 116 (A): C 176.503 176.503 176.317 0.186 RESID 116 (A): CA 50.814 50.814 50.468 0.346 RESID 116 (A): CB 21.042 21.042 20.663 0.379 RESID 116 (A): H 9.836 9.836 8.562 1.274 RESID 117 (E): N 122.780 122.780 123.452 -0.672 RESID 117 (E): HA 4.603 4.603 4.665 -0.062 RESID 117 (E): C 174.361 174.361 175.144 -0.783 RESID 117 (E): CA 54.320 54.320 54.519 -0.199 RESID 117 (E): CB 33.312 33.312 33.227 0.085 RESID 117 (E): H 9.252 9.252 8.731 0.521 RESID 118 (L): N 127.043 127.043 128.729 -1.686 RESID 118 (L): HA 4.307 4.307 4.378 -0.071 RESID 118 (L): C 176.338 176.338 176.462 -0.124 RESID 118 (L): CA 55.522 55.522 54.919 0.603 RESID 118 (L): CB 42.641 42.641 41.960 0.681 RESID 118 (L): H 8.765 8.765 8.800 -0.035 RESID 119 (I): N 128.101 128.101 127.193 0.908 RESID 119 (I): HA 4.096 4.096 3.879 0.217 RESID 119 (I): C 175.634 175.634 176.617 -0.983 RESID 119 (I): CA 62.403 62.403 63.383 -0.980 RESID 119 (I): CB 39.058 39.058 38.672 0.386 RESID 119 (I): H 9.244 9.244 8.534 0.710 RESID 120 (N): N 114.715 114.715 115.432 -0.717 RESID 120 (N): HA 4.955 4.955 4.840 0.115 RESID 120 (N): C 172.326 172.326 172.910 -0.584 RESID 120 (N): CA 53.373 53.373 52.629 0.744 RESID 120 (N): CB 42.887 42.887 42.111 0.776 RESID 120 (N): H 7.989 7.989 7.958 0.031 RESID 121 (A): N 125.011 125.011 123.281 1.730 RESID 121 (A): HA 5.457 5.457 5.164 0.293 RESID 121 (A): C 175.068 175.068 175.392 -0.324 RESID 121 (A): CA 51.359 51.359 51.182 0.177 RESID 121 (A): CB 22.409 22.409 20.811 1.598 RESID 121 (A): H 8.182 8.182 8.356 -0.174 RESID 122 (E): N 121.148 121.148 120.675 0.473 RESID 122 (E): HA 4.695 4.695 4.685 0.010 RESID 122 (E): C 173.666 173.666 173.987 -0.321 RESID 122 (E): CA 55.093 55.093 54.601 0.492 RESID 122 (E): CB 34.510 34.510 34.239 0.271 RESID 122 (E): H 8.817 8.817 8.465 0.352 RESID 123 (A): N 124.441 124.441 122.411 2.030 RESID 123 (A): HA 5.527 5.527 5.357 0.170 RESID 123 (A): C 176.479 176.479 176.483 -0.004 RESID 123 (A): CA 51.131 51.131 50.849 0.282 RESID 123 (A): CB 22.851 22.851 21.890 0.961 RESID 123 (A): H 8.860 8.860 8.348 0.512 RESID 124 (R): N 120.892 120.892 120.485 0.407 RESID 124 (R): HA 4.823 4.823 4.762 0.061 RESID 124 (R): C 172.820 172.820 174.584 -1.764 RESID 124 (R): CA 54.772 54.772 54.807 -0.035 RESID 124 (R): CB 33.270 33.270 33.916 -0.646 RESID 124 (R): H 9.209 9.209 9.033 0.176 RESID 125 (D): N 122.706 122.706 123.514 -0.808 RESID 125 (D): HA 5.239 5.239 5.691 -0.452 RESID 125 (D): C 176.097 176.097 175.726 0.371 RESID 125 (D): CA 52.944 52.944 52.551 0.393 RESID 125 (D): CB 43.138 43.138 41.389 1.748 RESID 125 (D): H 8.633 8.633 8.665 -0.032 RESID 126 (E): N 126.120 126.120 123.669 2.451 RESID 126 (E): HA 4.705 4.705 4.627 0.078 RESID 126 (E): C 175.768 175.768 176.197 -0.429 RESID 126 (E): CA 55.017 55.017 55.572 -0.555 RESID 126 (E): CB 30.424 30.424 33.809 -3.385 RESID 126 (E): H 9.152 9.152 9.174 -0.022 RESID 127 (D): N 126.277 126.277 122.392 3.885 RESID 127 (D): HA 4.354 4.354 4.403 -0.049 RESID 127 (D): C 175.414 175.414 176.505 -1.091 RESID 127 (D): CA 55.390 55.390 55.106 0.284 RESID 127 (D): CB 40.242 40.242 39.365 0.877 RESID 127 (D): H 9.067 9.067 9.182 -0.115 RESID 128 (G): N 106.859 106.859 103.066 3.793 RESID 128 (G): C 173.761 173.761 174.115 -0.354 RESID 128 (G): CA 45.242 45.242 45.328 -0.086 RESID 128 (G): H 9.008 9.008 8.351 0.657 RESID 129 (Q): N 123.033 123.033 119.884 3.149 RESID 129 (Q): HA 4.383 4.383 4.614 -0.231 RESID 129 (Q): C 173.901 173.901 174.376 -0.475 RESID 129 (Q): CA 53.936 53.936 54.288 -0.352 RESID 129 (Q): CB 29.183 29.183 31.090 -1.907 RESID 129 (Q): H 7.825 7.825 8.248 -0.423 RESID 130 (V): N 128.263 128.263 121.714 6.549 RESID 130 (V): HA 4.872 4.872 4.905 -0.033 RESID 130 (V): C 175.591 175.591 174.925 0.666 RESID 130 (V): CA 62.103 62.103 61.057 1.046 RESID 130 (V): CB 32.373 32.373 33.031 -0.658 RESID 130 (V): H 8.330 8.330 8.290 0.040 RESID 131 (Y): N 126.702 126.702 124.986 1.716 RESID 131 (Y): HA 5.050 5.050 4.876 0.174 RESID 131 (Y): C 175.477 175.477 174.988 0.489 RESID 131 (Y): CA 56.423 56.423 56.133 0.290 RESID 131 (Y): CB 41.489 41.489 40.494 0.995 RESID 131 (Y): H 9.136 9.136 9.397 -0.261 RESID 132 (Y): N 121.626 121.626 124.141 -2.515 RESID 132 (Y): HA 5.830 5.830 5.126 0.704 RESID 132 (Y): C 175.368 175.368 175.581 -0.213 RESID 132 (Y): CA 54.068 54.068 55.911 -1.843 RESID 132 (Y): CB 39.317 39.317 40.184 -0.867 RESID 132 (Y): H 9.577 9.577 9.525 0.052 RESID 133 (T): N 120.018 120.018 121.598 -1.580 RESID 133 (T): HA 5.486 5.486 4.569 0.917 RESID 133 (T): C 174.327 174.327 172.961 1.366 RESID 133 (T): CA 61.648 61.648 62.358 -0.710 RESID 133 (T): CB 69.622 69.622 69.654 -0.032 RESID 133 (T): H 9.351 9.351 9.290 0.061 RESID 134 (L): N 127.249 127.249 128.467 -1.218 RESID 134 (L): HA 5.295 5.295 4.772 0.523 RESID 134 (L): C 174.347 174.347 174.441 -0.094 RESID 134 (L): CA 52.628 52.628 54.326 -1.698 RESID 134 (L): CB 44.535 44.535 45.295 -0.760 RESID 134 (L): H 10.010 10.010 9.242 0.768 RESID 135 (E): N 124.969 124.969 125.461 -0.492 RESID 135 (E): HA 5.578 5.578 4.742 0.836 RESID 135 (E): C 175.635 175.635 174.796 0.839 RESID 135 (E): CA 54.139 54.139 54.821 -0.682 RESID 135 (E): CB 32.163 32.163 32.763 -0.600 RESID 135 (E): H 9.109 9.109 8.850 0.259 RESID 136 (Y): N 125.868 125.868 123.093 2.775 RESID 136 (Y): HA 5.275 5.275 5.554 -0.279 RESID 136 (Y): C 170.317 170.317 172.635 -2.318 RESID 136 (Y): CA 56.011 56.011 56.054 -0.043 RESID 136 (Y): CB 42.516 42.516 42.206 0.310 RESID 136 (Y): H 8.973 8.973 8.329 0.644 RESID 137 (R): N 115.256 115.256 116.912 -1.656 RESID 137 (R): HA 5.077 5.077 4.532 0.545 RESID 137 (R): C 173.643 173.643 174.058 -0.415 RESID 137 (R): CA 53.123 53.123 54.227 -1.104 RESID 137 (R): CB 33.185 33.185 34.280 -1.095 RESID 137 (R): H 8.920 8.920 8.886 0.034 RESID 138 (V): N 119.767 119.767 121.099 -1.332 RESID 138 (V): HA 4.786 4.786 4.823 -0.037 RESID 138 (V): C 174.355 174.355 174.497 -0.142 RESID 138 (V): CA 61.783 61.783 61.234 0.549 RESID 138 (V): CB 34.162 34.162 32.774 1.388 RESID 138 (V): H 8.430 8.430 8.673 -0.243 RESID 139 (L): N 129.915 129.915 128.882 1.033 RESID 139 (L): HA 5.085 5.085 4.870 0.215 RESID 139 (L): C 176.376 176.376 175.061 1.315 RESID 139 (L): CA 54.659 54.659 53.905 0.754 RESID 139 (L): CB 44.122 44.122 44.650 -0.528 RESID 139 (L): H 9.333 9.333 9.237 0.096 RESID 140 (V): N 120.956 120.956 121.711 -0.755 RESID 140 (V): HA 4.375 4.375 4.415 -0.040 RESID 140 (V): C 177.264 177.264 176.026 1.238 RESID 140 (V): CA 61.468 61.468 59.155 2.313 RESID 140 (V): CB 32.874 32.874 34.728 -1.854 RESID 140 (V): H 8.655 8.655 8.844 -0.189 RESID 141 (G): N 119.059 119.059 118.241 0.818 RESID 141 (G): C 174.482 174.482 173.910 0.572 RESID 141 (G): CA 47.168 47.168 47.222 -0.054 RESID 141 (G): H 8.940 8.940 8.880 0.060 RESID 142 (D): N 124.652 124.652 122.632 2.020 RESID 142 (D): HA 4.634 4.634 4.748 -0.114 RESID 142 (D): C 175.588 175.588 175.177 0.411 RESID 142 (D): CA 54.390 54.390 53.328 1.062 RESID 142 (D): CB 41.264 41.264 40.811 0.453 RESID 142 (D): H 8.722 8.722 8.548 0.174 RESID 143 (N): N 118.203 118.203 118.462 -0.259 RESID 143 (N): HA 4.927 4.927 4.908 0.019 RESID 143 (N): C 174.095 174.095 173.450 0.645 RESID 143 (N): CA 52.406 52.406 52.840 -0.434 RESID 143 (N): CB 41.063 41.063 42.308 -1.245 RESID 143 (N): H 8.023 8.023 8.340 -0.317 RESID 144 (V): N 123.424 123.424 122.416 1.008 RESID 144 (V): HA 4.080 4.080 3.882 0.198 RESID 144 (V): C 175.767 175.767 175.450 0.317 RESID 144 (V): CA 63.309 63.309 63.084 0.225 RESID 144 (V): H 8.857 8.857 8.655 0.202 RESID 145 (E): N 130.709 130.709 129.321 1.388 RESID 145 (E): HA 4.405 4.405 4.224 0.181 RESID 145 (E): C 176.522 176.522 176.269 0.253 RESID 145 (E): CA 57.964 57.964 58.002 -0.038 RESID 145 (E): CB 32.355 32.355 31.249 1.106 RESID 145 (E): H 9.487 9.487 9.128 0.359 RESID 146 (R): N 113.222 113.222 113.532 -0.310 RESID 146 (R): HA 5.061 5.061 4.473 0.588 RESID 146 (R): C 172.055 172.055 173.584 -1.529 RESID 146 (R): CA 54.381 54.381 55.288 -0.907 RESID 146 (R): CB 32.991 32.991 31.300 1.691 RESID 146 (R): H 7.657 7.657 7.473 0.184 RESID 147 (H): N 125.158 125.158 117.581 7.577 RESID 147 (H): HA 4.632 4.632 4.523 0.109 RESID 147 (H): C 172.407 172.407 173.262 -0.855 RESID 147 (H): CA 54.196 54.196 55.803 -1.607 RESID 147 (H): CB 31.936 31.936 31.346 0.590 RESID 147 (H): H 9.295 9.295 8.419 0.876 RESID 148 (D): N 122.383 122.383 121.338 1.045 RESID 148 (D): HA 6.127 6.127 5.008 1.119 RESID 148 (D): C 174.350 174.350 173.553 0.797 RESID 148 (D): CA 51.947 51.947 52.782 -0.835 RESID 148 (D): CB 42.968 42.968 44.310 -1.342 RESID 148 (D): H 8.879 8.879 8.048 0.831 RESID 149 (L): N 121.444 121.444 124.100 -2.656 RESID 149 (L): HA 5.289 5.289 4.966 0.323 RESID 149 (L): C 174.289 174.289 174.185 0.104 RESID 149 (L): CA 53.858 53.858 53.235 0.623 RESID 149 (L): CB 47.868 47.868 46.082 1.786 RESID 149 (L): H 8.916 8.916 8.109 0.807 RESID 150 (A): N 128.498 128.498 128.612 -0.114 RESID 150 (A): HA 6.030 6.030 5.560 0.470 RESID 150 (A): C 176.044 176.044 175.757 0.287 RESID 150 (A): CA 49.401 49.401 50.033 -0.632 RESID 150 (A): CB 21.823 21.823 22.418 -0.595 RESID 150 (A): H 9.920 9.920 9.182 0.738 RESID 151 (S): N 116.937 116.937 118.336 -1.399 RESID 151 (S): HA 5.812 5.812 5.431 0.381 RESID 151 (S): C 173.367 173.367 173.423 -0.056 RESID 151 (S): CA 56.394 56.394 57.333 -0.939 RESID 151 (S): CB 65.448 65.448 65.736 -0.288 RESID 151 (S): H 9.360 9.360 8.261 1.099 RESID 152 (V): N 126.011 126.011 126.387 -0.376 RESID 152 (V): HA 5.409 5.409 5.006 0.403 RESID 152 (V): C 175.735 175.735 175.163 0.572 RESID 152 (V): CA 60.163 60.163 61.134 -0.971 RESID 152 (V): CB 35.920 35.920 34.006 1.914 RESID 152 (V): H 9.558 9.558 9.198 0.360 RESID 153 (T): N 118.998 118.998 124.337 -5.339 RESID 153 (T): HA 4.723 4.723 4.810 -0.087 RESID 153 (T): C 171.746 171.746 173.129 -1.383 RESID 153 (T): CA 61.221 61.221 61.106 0.115 RESID 153 (T): CB 69.300 69.300 72.353 -3.053 RESID 153 (T): H 8.960 8.960 9.024 -0.064 RESID 154 (T): N 109.883 109.883 116.929 -7.046 RESID 154 (T): HA 5.636 5.636 5.302 0.334 RESID 154 (T): C 173.904 173.904 173.903 0.001 RESID 154 (T): CA 58.391 58.391 59.380 -0.989 RESID 154 (T): CB 71.387 71.387 70.132 1.255 RESID 154 (T): H 7.940 7.940 8.465 -0.525 RESID 155 (N): N 115.138 115.138 121.851 -6.713 RESID 155 (N): HA 4.906 4.906 4.837 0.069 RESID 155 (N): C 174.994 174.994 175.113 -0.119 RESID 155 (N): CA 54.345 54.345 53.117 1.228 RESID 155 (N): CB 41.807 41.807 40.485 1.322 RESID 155 (N): H 8.938 8.938 8.518 0.420 RESID 156 (R): N 125.040 125.040 123.974 1.066 RESID 156 (R): HA 3.957 3.957 3.991 -0.034 RESID 156 (R): C 175.870 175.870 175.816 0.054 RESID 156 (R): CA 57.124 57.124 56.869 0.255 RESID 156 (R): CB 27.659 27.659 28.448 -0.789 RESID 156 (R): H 9.364 9.364 8.968 0.396 RESID 157 (G): N 104.408 104.408 102.203 2.205 RESID 157 (G): C 173.563 173.563 173.614 -0.051 RESID 157 (G): CA 45.821 45.821 44.958 0.863 RESID 157 (G): H 8.862 8.862 8.262 0.600 RESID 158 (K): N 117.999 117.999 120.963 -2.964 RESID 158 (K): HA 4.960 4.960 4.583 0.377 RESID 158 (K): C 174.527 174.527 175.144 -0.617 RESID 158 (K): CA 53.722 53.722 54.472 -0.750 RESID 158 (K): CB 34.864 34.864 33.083 1.781 RESID 158 (K): H 7.718 7.718 7.853 -0.135 RESID 159 (L): N 124.332 124.332 128.164 -3.832 RESID 159 (L): HA 4.630 4.630 4.397 0.233 RESID 159 (L): C 175.337 175.337 174.949 0.388 RESID 159 (L): CA 54.238 54.238 54.328 -0.090 RESID 159 (L): CB 43.872 43.872 43.065 0.807 RESID 159 (L): H 9.006 9.006 9.102 -0.096 RESID 160 (I): N 128.619 128.619 127.639 0.980 RESID 160 (I): HA 4.729 4.729 4.408 0.321 RESID 160 (I): C 173.414 173.414 174.775 -1.361 RESID 160 (I): CA 61.233 61.233 58.531 2.702 RESID 160 (I): CB 40.184 40.184 38.521 1.663 RESID 160 (I): H 9.129 9.129 9.155 -0.026 RESID 161 (T): N 122.266 122.266 123.053 -0.787 RESID 161 (T): HA 4.797 4.797 5.211 -0.414 RESID 161 (T): C 171.903 171.903 173.274 -1.371 RESID 161 (T): CA 61.666 61.666 61.148 0.518 RESID 161 (T): CB 70.025 70.025 71.688 -1.663 RESID 161 (T): H 8.818 8.818 8.192 0.626 RESID 162 (F): N 130.742 130.742 126.857 3.885 RESID 162 (F): HA 4.790 4.790 4.747 0.043 RESID 162 (F): C 173.404 173.404 173.577 -0.173 RESID 162 (F): CA 55.220 55.220 56.384 -1.164 RESID 162 (F): CB 39.740 39.740 41.172 -1.432 RESID 162 (F): H 9.219 9.219 8.707 0.512 RESID 163 (D): N 127.154 127.154 126.805 0.349 RESID 163 (D): HA 4.956 4.956 5.308 -0.352 RESID 163 (D): C 174.933 174.933 174.953 -0.020 RESID 163 (D): CA 53.410 53.410 53.515 -0.105 RESID 163 (D): CB 43.324 43.324 42.087 1.236 RESID 163 (D): H 8.862 8.862 8.554 0.308 RESID 164 (L): N 131.658 131.658 126.373 5.285 RESID 164 (L): HA 4.595 4.595 4.879 -0.284 RESID 164 (L): C 174.511 174.511 175.763 -1.252 RESID 164 (L): CA 53.971 53.971 54.376 -0.405 RESID 164 (L): CB 43.097 43.097 45.065 -1.968 RESID 164 (L): H 8.938 8.938 8.636 0.302 RESID 165 (S): N 114.966 114.966 118.867 -3.901 RESID 165 (S): HA 5.186 5.186 5.291 -0.105 RESID 165 (S): C 173.417 173.417 173.427 -0.010 RESID 165 (S): CA 56.600 56.600 57.563 -0.964 RESID 165 (S): CB 67.205 67.205 65.606 1.599 RESID 165 (S): H 8.995 8.995 9.121 -0.126 RESID 166 (T): N 118.620 118.620 119.279 -0.659 RESID 166 (T): HA 5.144 5.144 4.714 0.430 RESID 166 (T): C 173.151 173.151 172.590 0.561 RESID 166 (T): CA 60.362 60.362 61.937 -1.575 RESID 166 (T): CB 69.214 69.214 72.827 -3.613 RESID 166 (T): H 8.614 8.614 8.069 0.545 RESID 167 (A): N 124.595 124.595 125.281 -0.686 RESID 167 (A): HA 4.605 4.605 4.303 0.302 RESID 167 (A): C 179.460 179.460 178.550 0.910 RESID 167 (A): CA 51.556 51.556 52.773 -1.218 RESID 167 (A): CB 20.258 20.258 19.607 0.651 RESID 167 (A): H 8.107 8.107 8.892 -0.785 RESID 168 (E): N 123.906 123.906 122.367 1.539 RESID 168 (E): HA 4.498 4.498 4.017 0.481 RESID 168 (E): C 178.587 178.587 177.985 0.602 RESID 168 (E): CA 58.946 58.946 59.284 -0.338 RESID 168 (E): CB 28.707 28.707 29.612 -0.905 RESID 168 (E): H 8.471 8.471 9.023 -0.552 RESID 169 (D): N 114.005 114.005 120.399 -6.394 RESID 169 (D): HA 4.483 4.483 4.442 0.041 RESID 169 (D): C 177.260 177.260 177.909 -0.649 RESID 169 (D): CA 55.918 55.918 56.834 -0.916 RESID 169 (D): CB 40.085 40.085 40.901 -0.816 RESID 169 (D): H 8.575 8.575 8.629 -0.054 RESID 170 (R): N 118.283 118.283 118.487 -0.204 RESID 170 (R): HA 4.331 4.331 4.389 -0.058 RESID 170 (R): C 177.094 177.094 177.631 -0.537 RESID 170 (R): CA 55.836 55.836 56.885 -1.049 RESID 170 (R): CB 31.984 31.984 30.410 1.574 RESID 170 (R): H 7.663 7.663 8.104 -0.441 RESID 171 (W): N 122.336 122.336 122.391 -0.055 RESID 171 (W): HA 3.910 3.910 4.520 -0.610 RESID 171 (W): C 175.820 175.820 176.405 -0.585 RESID 171 (W): CA 60.876 60.876 61.233 -0.357 RESID 171 (W): CB 29.408 29.408 29.242 0.166 RESID 171 (W): H 7.689 7.689 7.977 -0.288 RESID 172 (D): N 114.179 114.179 116.771 -2.592 RESID 172 (D): HA 4.017 4.017 4.529 -0.512 RESID 172 (D): C 178.442 178.442 179.179 -0.737 RESID 172 (D): CA 57.503 57.503 56.910 0.593 RESID 172 (D): CB 40.164 40.164 40.740 -0.576 RESID 172 (D): H 8.690 8.690 8.220 0.470 RESID 173 (T): N 114.661 114.661 116.426 -1.765 RESID 173 (T): HA 3.990 3.990 4.145 -0.155 RESID 173 (T): C 175.985 175.985 175.913 0.072 RESID 173 (T): CA 65.585 65.585 65.543 0.042 RESID 173 (T): CB 69.076 69.076 69.132 -0.056 RESID 173 (T): H 7.635 7.635 7.845 -0.210 RESID 174 (V): N 113.687 113.687 114.670 -0.983 RESID 174 (V): HA 4.277 4.277 4.301 -0.024 RESID 174 (V): C 176.185 176.185 175.005 1.180 RESID 174 (V): CA 61.444 61.444 59.911 1.533 RESID 174 (V): CB 33.153 33.153 30.354 2.799 RESID 174 (V): H 7.447 7.447 7.733 -0.286 RESID 175 (K): N 123.084 123.084 120.887 2.197 RESID 175 (K): HA 2.844 2.844 3.461 -0.617 RESID 175 (K): C 177.321 177.321 178.024 -0.703 RESID 175 (K): CA 60.219 60.219 59.927 0.292 RESID 175 (K): CB 30.195 30.195 31.550 -1.355 RESID 175 (K): H 7.548 7.548 7.003 0.545 RESID 176 (S): N 114.046 114.046 114.370 -0.324 RESID 176 (S): HA 3.820 3.820 4.169 -0.349 RESID 176 (S): C 176.927 176.927 176.207 0.720 RESID 176 (S): CA 61.600 61.600 60.453 1.147 RESID 176 (S): CB 62.048 62.048 62.621 -0.573 RESID 176 (S): H 8.161 8.161 8.136 0.025 RESID 177 (L): N 126.125 126.125 122.467 3.658 RESID 177 (L): HA 4.173 4.173 3.754 0.419 RESID 177 (L): C 178.403 178.403 177.788 0.615 RESID 177 (L): CA 57.702 57.702 57.652 0.050 RESID 177 (L): CB 41.076 41.076 41.243 -0.167 RESID 177 (L): H 7.587 7.587 6.875 0.712 RESID 178 (F): N 119.582 119.582 117.368 2.214 RESID 178 (F): HA 4.282 4.282 3.916 0.366 RESID 178 (F): C 177.277 177.277 177.704 -0.427 RESID 178 (F): CA 58.710 58.710 61.728 -3.018 RESID 178 (F): CB 35.540 35.540 37.493 -1.953 RESID 178 (F): H 9.067 9.067 6.733 2.334 RESID 179 (D): N 120.599 120.599 119.572 1.027 RESID 179 (D): HA 4.340 4.340 4.434 -0.094 RESID 179 (D): C 179.216 179.216 178.912 0.304 RESID 179 (D): CA 57.902 57.902 57.275 0.627 RESID 179 (D): CB 40.957 40.957 40.119 0.838 RESID 179 (D): H 8.578 8.578 7.654 0.924 RESID 180 (T): N 118.300 118.300 117.497 0.803 RESID 180 (T): HA 3.849 3.849 4.007 -0.158 RESID 180 (T): C 176.875 176.875 176.942 -0.067 RESID 180 (T): CA 66.977 66.977 66.782 0.195 RESID 180 (T): CB 68.886 68.886 68.737 0.149 RESID 180 (T): H 7.771 7.771 8.461 -0.690 RESID 181 (V): N 123.234 123.234 121.770 1.464 RESID 181 (V): HA 3.594 3.594 3.520 0.074 RESID 181 (V): C 180.016 180.016 177.312 2.704 RESID 181 (V): CA 66.756 66.756 66.594 0.162 RESID 181 (V): CB 31.712 31.712 31.302 0.410 RESID 181 (V): H 8.831 8.831 8.398 0.433 RESID 182 (A): N 124.654 124.654 120.872 3.782 RESID 182 (A): HA 4.262 4.262 3.433 0.830 RESID 182 (A): C 180.510 180.510 179.510 1.000 RESID 182 (A): CA 56.459 56.459 54.872 1.587 RESID 182 (A): CB 17.563 17.563 18.039 -0.476 RESID 182 (A): H 9.662 9.662 7.706 1.956 RESID 183 (S): N 112.325 112.325 113.322 -0.997 RESID 183 (S): HA 4.173 4.173 4.287 -0.114 RESID 183 (S): C 173.817 173.817 176.341 -2.524 RESID 183 (S): CA 61.155 61.155 60.790 0.365 RESID 183 (S): CB 63.140 63.140 63.043 0.097 RESID 183 (S): H 7.988 7.988 8.216 -0.228 RESID 184 (S): N 117.332 117.332 116.511 0.821 RESID 184 (S): HA 4.356 4.356 4.393 -0.037 RESID 184 (S): C 174.163 174.163 175.847 -1.684 RESID 184 (S): CA 59.502 59.502 59.957 -0.455 RESID 184 (S): CB 63.416 63.416 63.584 -0.168 RESID 184 (S): H 7.766 7.766 8.254 -0.488 RESID 185 (F): N 124.827 124.827 121.517 3.310 RESID 185 (F): HA 5.163 5.163 4.584 0.579 RESID 185 (F): C 174.545 174.545 175.168 -0.623 RESID 185 (F): CA 57.502 57.502 58.347 -0.845 RESID 185 (F): CB 38.390 38.390 39.360 -0.970 RESID 185 (F): H 7.101 7.101 7.674 -0.573 RESID 186 (H): N 127.050 127.050 120.466 6.584 RESID 186 (H): HA 5.153 5.153 4.599 0.554 RESID 186 (H): C 172.836 172.836 173.440 -0.604 RESID 186 (H): CA 54.156 54.156 54.884 -0.728 RESID 186 (H): CB 32.003 32.003 33.999 -1.996 RESID 186 (H): H 8.645 8.645 8.418 0.227 RESID 187 (V): N 114.268 114.268 119.228 -4.960 RESID 187 (V): HA 5.160 5.160 5.248 -0.088 RESID 187 (V): C 174.449 174.449 174.153 0.296 RESID 187 (V): CA 58.353 58.353 58.692 -0.339 RESID 187 (V): CB 33.409 33.409 34.992 -1.583 RESID 187 (V): H 7.466 7.466 7.330 0.136 N HA C CA CB H RESID 21 (L): 5.372 0.064 -0.657 -1.298 1.706 0.848 RESID 22 (G): 1.520 ----- 0.516 0.813 ----- 0.540 RESID 23 (S): 0.643 0.229 0.249 0.075 -0.214 0.687 RESID 24 (C): -1.868 0.058 -0.360 -1.172 -0.532 0.173 RESID 25 (G): -3.042 ----- -0.437 0.131 ----- -0.231 RESID 26 (G): 0.970 ----- -0.193 0.504 ----- -0.197 RESID 27 (V): 2.415 -0.484 1.688 1.521 -0.612 0.580 RESID 28 (G): 1.218 ----- 0.311 0.436 ----- 0.103 RESID 29 (I): -1.012 -0.323 -1.010 2.205 0.666 0.413 RESID 30 (A): -1.675 0.215 0.513 -1.270 0.161 -0.022 RESID 31 (S): 2.459 -0.048 1.158 0.511 -1.414 0.199 RESID 32 (L): -0.353 0.242 -0.390 0.125 0.750 -0.644 RESID 33 (Q): 0.028 -0.121 0.196 -0.084 -1.168 0.729 RESID 34 (R): 2.090 0.188 1.041 1.109 -0.699 0.002 RESID 35 (Y): 8.466 -0.498 -0.624 3.185 1.941 0.930 RESID 36 (S): 4.193 -0.307 -1.249 -1.286 -1.612 -1.059 RESID 37 (D): 2.722 -0.398 -0.553 -0.604 -0.502 0.009 RESID 38 (T): -4.050 0.411 -0.196 -2.829 -0.212 -0.238 RESID 39 (K): 5.064 0.240 0.062 -0.661 -0.687 0.558 RESID 40 (D): 2.721 0.356 -0.519 1.283 1.000 0.463 RESID 41 (G): 0.008 ----- -0.825 1.385 ----- -1.025 RESID 42 (Y): -4.089 -0.459 -0.015 1.692 0.521 -0.271 RESID 43 (E): -2.811 0.354 -1.145 -1.071 -0.526 0.201 RESID 44 (F): -4.629 -0.361 -0.412 -0.562 -0.707 -0.002 RESID 45 (L): -1.988 1.085 -1.503 -2.133 1.406 0.355 RESID 46 (Y): -6.295 0.319 -0.286 -0.124 -0.275 0.330 RESID 47 (P): ----- -0.053 0.038 1.358 -1.277 ----- RESID 48 (N): 0.642 -0.003 -0.026 2.002 0.731 0.530 RESID 49 (G): 4.986 ----- 0.417 0.168 ----- 0.079 RESID 50 (W): 0.502 0.086 -1.246 0.766 0.342 0.324 RESID 51 (I): -3.204 0.140 0.241 -0.755 1.813 0.347 RESID 52 (G): -0.859 ----- -0.018 1.423 ----- 0.338 RESID 53 (V): -3.042 -0.079 -0.603 -0.648 0.298 -0.921 RESID 54 (D): -0.516 0.065 1.083 0.240 0.090 -0.145 RESID 55 (V): 6.334 -0.092 1.665 0.419 -0.599 -0.064 RESID 56 (K): 2.326 -0.105 0.131 0.587 -0.583 0.041 RESID 57 (G): -1.137 ----- 0.052 0.667 ----- -0.278 RESID 58 (A): 0.751 -0.048 -0.199 0.903 0.139 0.286 RESID 59 (S): -0.190 0.251 -1.552 -0.790 0.470 -0.050 RESID 60 (P): ----- -0.050 0.363 0.438 -0.285 ----- RESID 61 (G): 0.187 ----- 0.047 0.594 ----- 0.217 RESID 62 (V): -0.564 0.439 -0.019 -1.683 -0.166 0.178 RESID 63 (D): 1.294 0.089 0.935 0.757 0.753 0.881 RESID 64 (V): -1.589 0.011 -1.071 0.607 0.541 -0.119 RESID 65 (V): 1.155 0.659 1.078 -0.241 2.495 0.259 RESID 66 (F): -3.507 0.146 0.047 -0.012 1.908 -0.598 RESID 67 (R): -5.559 -0.105 -0.469 -0.685 0.281 0.439 RESID 68 (D): -5.095 -0.635 0.969 0.448 1.634 -1.117 RESID 69 (L): -2.234 -0.152 -0.945 -0.191 0.674 0.418 RESID 70 (I): 0.617 0.147 0.887 -1.967 0.570 0.078 RESID 71 (E): 2.987 -0.193 0.527 -0.358 -1.378 0.659 RESID 72 (R): -1.478 -0.058 -0.746 -0.735 -0.627 -0.430 RESID 73 (D): -0.450 -0.030 -2.705 -1.042 0.578 0.061 RESID 74 (E): 4.330 0.967 -1.324 -0.087 2.370 -0.261 RESID 75 (N): -3.826 -0.137 -1.023 -0.027 -0.613 0.345 RESID 76 (L): -7.392 0.221 0.390 -1.091 -0.387 0.379 RESID 77 (S): -4.593 0.474 0.102 -0.377 1.080 -0.838 RESID 78 (V): -4.188 0.615 0.468 0.191 0.168 -0.072 RESID 79 (I): 0.188 0.121 1.343 -0.360 1.084 1.439 RESID 80 (I): 3.230 0.109 1.037 0.593 -1.171 0.248 RESID 81 (S): 2.239 0.114 0.569 0.698 0.735 0.157 RESID 82 (E): -0.835 -0.244 0.009 1.691 -0.710 0.146 RESID 83 (I): -0.356 -0.036 -0.779 0.823 1.571 0.413 RESID 84 (P): ----- -0.206 -0.406 0.726 -0.757 ----- RESID 85 (S): -2.661 0.014 -0.543 -0.264 0.340 -0.022 RESID 86 (D): -3.004 -0.004 0.083 -1.289 -0.918 0.166 RESID 87 (K): 1.422 -0.038 0.638 -0.263 -2.144 0.156 RESID 88 (T): 2.033 0.026 -0.332 1.211 -0.938 0.434 RESID 89 (L): 0.845 -0.036 -0.296 -0.682 0.851 -0.846 RESID 90 (T): -2.577 0.220 0.796 -1.368 0.145 0.435 RESID 91 (D): -0.433 0.145 -1.605 -0.424 0.434 0.067 RESID 92 (L): 0.848 0.152 0.182 -1.009 -1.509 -0.014 RESID 93 (G): 4.748 ----- 1.632 -0.738 ----- 0.372 RESID 94 (T): 1.545 -0.355 -1.676 0.784 -0.563 0.668 RESID 95 (A): -0.844 -0.739 -0.519 0.038 -0.911 -0.034 RESID 96 (T): -4.358 -0.507 -1.377 -0.565 -0.134 0.071 RESID 97 (D): 0.108 -0.219 0.906 0.769 -0.258 -0.533 RESID 98 (V): 1.873 -0.236 0.447 0.386 -0.238 -0.390 RESID 99 (G): 0.902 ----- -0.829 1.855 ----- 0.938 RESID 100 (Y): -0.773 0.190 0.874 -0.104 -0.928 0.776 RESID 101 (R): 3.208 0.129 0.327 -0.070 -0.301 0.004 RESID 102 (F): 0.229 0.250 0.542 -1.447 -0.607 0.651 RESID 103 (M): -0.875 0.012 -0.033 -0.137 2.371 0.157 RESID 104 (K): -0.577 0.113 -0.923 -0.458 -0.634 -0.151 RESID 105 (T): -1.610 0.077 0.771 -0.469 0.483 -0.247 RESID 106 (V): 3.028 0.044 1.007 0.003 -0.007 -0.242 RESID 107 (N): 1.534 0.124 1.700 0.281 0.204 0.143 RESID 108 (D): 1.430 0.137 0.698 -0.147 -0.513 0.506 RESID 109 (A): 2.859 -0.075 0.215 -0.001 -1.440 0.143 RESID 110 (S): 0.318 -0.138 -0.735 1.300 0.763 -0.137 RESID 111 (Q): 0.006 0.185 -0.673 -0.822 1.207 0.214 RESID 112 (G): -2.025 ----- -0.409 -0.073 ----- -0.049 RESID 113 (D): 0.673 -0.197 -0.787 -0.012 -1.796 0.019 RESID 114 (R): -1.902 0.264 0.705 -1.021 1.131 -0.635 RESID 115 (Q): 1.004 -0.017 -0.416 0.374 -1.602 0.043 RESID 116 (A): 4.459 0.065 0.186 0.346 0.379 1.274 RESID 117 (E): -0.672 -0.062 -0.783 -0.199 0.085 0.521 RESID 118 (L): -1.686 -0.071 -0.124 0.603 0.681 -0.035 RESID 119 (I): 0.908 0.217 -0.983 -0.980 0.386 0.710 RESID 120 (N): -0.717 0.115 -0.584 0.744 0.776 0.031 RESID 121 (A): 1.730 0.293 -0.324 0.177 1.598 -0.174 RESID 122 (E): 0.473 0.010 -0.321 0.492 0.271 0.352 RESID 123 (A): 2.030 0.170 -0.004 0.282 0.961 0.512 RESID 124 (R): 0.407 0.061 -1.764 -0.035 -0.646 0.176 RESID 125 (D): -0.808 -0.452 0.371 0.393 1.748 -0.032 RESID 126 (E): 2.451 0.078 -0.429 -0.555 -3.385 -0.022 RESID 127 (D): 3.885 -0.049 -1.091 0.284 0.877 -0.115 RESID 128 (G): 3.793 ----- -0.354 -0.086 ----- 0.657 RESID 129 (Q): 3.149 -0.231 -0.475 -0.352 -1.907 -0.423 RESID 130 (V): 6.549 -0.033 0.666 1.046 -0.658 0.040 RESID 131 (Y): 1.716 0.174 0.489 0.290 0.995 -0.261 RESID 132 (Y): -2.515 0.704 -0.213 -1.843 -0.867 0.052 RESID 133 (T): -1.580 0.917 1.366 -0.710 -0.032 0.061 RESID 134 (L): -1.218 0.523 -0.094 -1.698 -0.760 0.768 RESID 135 (E): -0.492 0.836 0.839 -0.682 -0.600 0.259 RESID 136 (Y): 2.775 -0.279 -2.318 -0.043 0.310 0.644 RESID 137 (R): -1.656 0.545 -0.415 -1.104 -1.095 0.034 RESID 138 (V): -1.332 -0.037 -0.142 0.549 1.388 -0.243 RESID 139 (L): 1.033 0.215 1.315 0.754 -0.528 0.096 RESID 140 (V): -0.755 -0.040 1.238 2.313 -1.854 -0.189 RESID 141 (G): 0.818 ----- 0.572 -0.054 ----- 0.060 RESID 142 (D): 2.020 -0.114 0.411 1.062 0.453 0.174 RESID 143 (N): -0.259 0.019 0.645 -0.434 -1.245 -0.317 RESID 144 (V): 1.008 0.198 0.317 0.225 ----- 0.202 RESID 145 (E): 1.388 0.181 0.253 -0.038 1.106 0.359 RESID 146 (R): -0.310 0.588 -1.529 -0.907 1.691 0.184 RESID 147 (H): 7.577 0.109 -0.855 -1.607 0.590 0.876 RESID 148 (D): 1.045 1.119 0.797 -0.835 -1.342 0.831 RESID 149 (L): -2.656 0.323 0.104 0.623 1.786 0.807 RESID 150 (A): -0.114 0.470 0.287 -0.632 -0.595 0.738 RESID 151 (S): -1.399 0.381 -0.056 -0.939 -0.288 1.099 RESID 152 (V): -0.376 0.403 0.572 -0.971 1.914 0.360 RESID 153 (T): -5.339 -0.087 -1.383 0.115 -3.053 -0.064 RESID 154 (T): -7.046 0.334 0.001 -0.989 1.255 -0.525 RESID 155 (N): -6.713 0.069 -0.119 1.228 1.322 0.420 RESID 156 (R): 1.066 -0.034 0.054 0.255 -0.789 0.396 RESID 157 (G): 2.205 ----- -0.051 0.863 ----- 0.600 RESID 158 (K): -2.964 0.377 -0.617 -0.750 1.781 -0.135 RESID 159 (L): -3.832 0.233 0.388 -0.090 0.807 -0.096 RESID 160 (I): 0.980 0.321 -1.361 2.702 1.663 -0.026 RESID 161 (T): -0.787 -0.414 -1.371 0.518 -1.663 0.626 RESID 162 (F): 3.885 0.043 -0.173 -1.164 -1.432 0.512 RESID 163 (D): 0.349 -0.352 -0.020 -0.105 1.236 0.308 RESID 164 (L): 5.285 -0.284 -1.252 -0.405 -1.968 0.302 RESID 165 (S): -3.901 -0.105 -0.010 -0.964 1.599 -0.126 RESID 166 (T): -0.659 0.430 0.561 -1.575 -3.613 0.545 RESID 167 (A): -0.686 0.302 0.910 -1.218 0.651 -0.785 RESID 168 (E): 1.539 0.481 0.602 -0.338 -0.905 -0.552 RESID 169 (D): -6.394 0.041 -0.649 -0.916 -0.816 -0.054 RESID 170 (R): -0.204 -0.058 -0.537 -1.049 1.574 -0.441 RESID 171 (W): -0.055 -0.610 -0.585 -0.357 0.166 -0.288 RESID 172 (D): -2.592 -0.512 -0.737 0.593 -0.576 0.470 RESID 173 (T): -1.765 -0.155 0.072 0.042 -0.056 -0.210 RESID 174 (V): -0.983 -0.024 1.180 1.533 2.799 -0.286 RESID 175 (K): 2.197 -0.617 -0.703 0.292 -1.355 0.545 RESID 176 (S): -0.324 -0.349 0.720 1.147 -0.573 0.025 RESID 177 (L): 3.658 0.419 0.615 0.050 -0.167 0.712 RESID 178 (F): 2.214 0.366 -0.427 -3.018 -1.953 2.334 RESID 179 (D): 1.027 -0.094 0.304 0.627 0.838 0.924 RESID 180 (T): 0.803 -0.158 -0.067 0.195 0.149 -0.690 RESID 181 (V): 1.464 0.074 2.704 0.162 0.410 0.433 RESID 182 (A): 3.782 0.830 1.000 1.587 -0.476 1.956 RESID 183 (S): -0.997 -0.114 -2.524 0.365 0.097 -0.228 RESID 184 (S): 0.821 -0.037 -1.684 -0.455 -0.168 -0.488 RESID 185 (F): 3.310 0.579 -0.623 -0.845 -0.970 -0.573 RESID 186 (H): 6.584 0.554 -0.604 -0.728 -1.996 0.227 RESID 187 (V): -4.960 -0.088 0.296 -0.339 -1.583 0.136 DATA CS_STAT_INFO N RMS: 2.890 ppm Count: 164 Average Difference: -0.109 +/- 2.896 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 183 Average Difference: -0.093 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 0.866 ppm Count: 168 Average Difference: 0.087 +/- 0.864 ppm DATA CS_STAT_INFO CA RMS: 0.983 ppm Count: 168 Average Difference: 0.038 +/- 0.985 ppm DATA CS_STAT_INFO CB RMS: 1.175 ppm Count: 152 Average Difference: 0.015 +/- 1.178 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 164 Average Difference: -0.155 +/- 0.506 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 20 (P): HA 4.472 4.472 4.365 0.107 RESID 20 (P): C 177.006 177.006 177.018 -0.012 RESID 20 (P): CA 63.040 63.040 63.551 -0.511 RESID 20 (P): CB 32.064 32.064 32.095 -0.031 RESID 21 (L): N 122.423 122.423 119.779 2.644 RESID 21 (L): HA 4.341 4.341 4.366 -0.025 RESID 21 (L): C 177.928 177.928 178.056 -0.128 RESID 21 (L): CA 55.318 55.318 55.480 -0.162 RESID 21 (L): CB 42.266 42.266 41.887 0.379 RESID 21 (L): H 8.551 8.551 7.596 0.955 RESID 22 (G): N 109.759 109.759 110.484 -0.725 RESID 22 (G): C 174.309 174.309 174.219 0.090 RESID 22 (G): CA 45.230 45.230 44.900 0.330 RESID 22 (G): H 8.423 8.423 8.803 -0.380 RESID 23 (S): N 115.538 115.538 115.938 -0.400 RESID 23 (S): HA 4.488 4.488 4.742 -0.254 RESID 23 (S): C 174.841 174.841 174.613 0.228 RESID 23 (S): CA 58.329 58.329 57.402 0.927 RESID 23 (S): CB 63.957 63.957 64.589 -0.632 RESID 23 (S): H 8.233 8.233 8.167 0.066 RESID 24 (C): N 120.699 120.699 124.970 -4.271 RESID 24 (C): HA 4.542 4.542 4.771 -0.229 RESID 24 (C): C 175.079 175.079 175.489 -0.410 RESID 24 (C): CA 58.717 58.717 56.920 1.797 RESID 24 (C): CB 27.969 27.969 26.824 1.145 RESID 24 (C): H 8.493 8.493 8.662 -0.169 RESID 25 (G): N 110.895 110.895 112.858 -1.963 RESID 25 (G): C 174.402 174.402 174.550 -0.148 RESID 25 (G): CA 45.478 45.478 44.629 0.849 RESID 25 (G): H 8.449 8.449 8.302 0.147 RESID 26 (G): N 108.733 108.733 107.679 1.054 RESID 26 (G): C 174.113 174.113 174.808 -0.695 RESID 26 (G): CA 45.180 45.180 44.959 0.222 RESID 26 (G): H 8.236 8.236 8.077 0.159 RESID 27 (V): N 118.903 118.903 118.483 0.420 RESID 27 (V): HA 4.124 4.124 4.138 -0.014 RESID 27 (V): C 176.630 176.630 176.797 -0.167 RESID 27 (V): CA 62.385 62.385 62.507 -0.122 RESID 27 (V): CB 32.521 32.521 31.973 0.548 RESID 27 (V): H 8.019 8.019 7.702 0.317 RESID 28 (G): N 112.317 112.317 115.089 -2.772 RESID 28 (G): C 174.378 174.378 174.009 0.369 RESID 28 (G): CA 45.346 45.346 44.467 0.880 RESID 28 (G): H 8.483 8.483 8.388 0.095 RESID 29 (I): N 119.788 119.788 120.277 -0.489 RESID 29 (I): HA 4.081 4.081 4.238 -0.157 RESID 29 (I): C 176.168 176.168 175.523 0.645 RESID 29 (I): CA 61.412 61.412 60.630 0.782 RESID 29 (I): CB 38.557 38.557 36.647 1.910 RESID 29 (I): H 7.948 7.948 8.389 -0.441 RESID 30 (A): N 126.009 126.009 129.059 -3.050 RESID 30 (A): HA 4.288 4.288 4.333 -0.045 RESID 30 (A): C 177.504 177.504 177.509 -0.005 RESID 30 (A): CA 52.865 52.865 52.632 0.233 RESID 30 (A): CB 18.966 18.966 19.498 -0.532 RESID 30 (A): H 8.247 8.247 8.595 -0.348 RESID 31 (S): N 113.949 113.949 115.664 -1.715 RESID 31 (S): HA 4.392 4.392 4.430 -0.038 RESID 31 (S): C 173.644 173.644 173.090 0.554 RESID 31 (S): CA 58.329 58.329 59.578 -1.249 RESID 31 (S): CB 63.609 63.609 63.399 0.210 RESID 31 (S): H 8.045 8.045 8.501 -0.456 RESID 32 (L): N 122.240 122.240 119.909 2.331 RESID 32 (L): HA 4.545 4.545 4.313 0.232 RESID 32 (L): C 176.001 176.001 175.704 0.297 RESID 32 (L): CA 53.877 53.877 53.697 0.180 RESID 32 (L): CB 44.245 44.245 43.628 0.617 RESID 32 (L): H 7.749 7.749 7.381 0.368 RESID 33 (Q): N 120.685 120.685 120.178 0.507 RESID 33 (Q): HA 4.382 4.382 4.570 -0.188 RESID 33 (Q): C 172.944 172.944 173.565 -0.621 RESID 33 (Q): CA 53.461 53.461 54.006 -0.545 RESID 33 (Q): CB 30.743 30.743 33.057 -2.314 RESID 33 (Q): H 8.780 8.780 8.148 0.632 RESID 34 (R): N 120.341 120.341 119.389 0.952 RESID 34 (R): HA 4.904 4.904 4.676 0.228 RESID 34 (R): C 175.846 175.846 174.656 1.190 RESID 34 (R): CA 55.701 55.701 54.815 0.887 RESID 34 (R): CB 32.742 32.742 33.027 -0.285 RESID 34 (R): H 8.274 8.274 8.436 -0.162 RESID 35 (Y): N 128.733 128.733 123.594 5.139 RESID 35 (Y): HA 4.558 4.558 4.684 -0.126 RESID 35 (Y): C 173.307 173.307 173.131 0.176 RESID 35 (Y): CA 57.733 57.733 57.772 -0.039 RESID 35 (Y): CB 41.583 41.583 42.137 -0.554 RESID 35 (Y): H 9.104 9.104 8.090 1.014 RESID 36 (S): N 119.150 119.150 119.000 0.150 RESID 36 (S): HA 4.786 4.786 4.810 -0.024 RESID 36 (S): C 172.002 172.002 172.529 -0.527 RESID 36 (S): CA 56.341 56.341 56.632 -0.291 RESID 36 (S): CB 65.327 65.327 65.259 0.068 RESID 36 (S): H 7.398 7.398 7.738 -0.340 RESID 37 (D): N 124.935 124.935 124.880 0.055 RESID 37 (D): HA 4.671 4.671 4.942 -0.271 RESID 37 (D): C 176.089 176.089 176.495 -0.406 RESID 37 (D): CA 52.809 52.809 53.531 -0.722 RESID 37 (D): CB 42.465 42.465 43.567 -1.102 RESID 37 (D): H 8.607 8.607 8.460 0.147 RESID 38 (T): N 117.032 117.032 120.752 -3.720 RESID 38 (T): HA 4.316 4.316 3.935 0.381 RESID 38 (T): C 175.794 175.794 175.614 0.180 RESID 38 (T): CA 63.123 63.123 65.097 -1.974 RESID 38 (T): CB 68.905 68.905 68.978 -0.073 RESID 38 (T): H 8.470 8.470 8.604 -0.134 RESID 39 (K): N 124.893 124.893 119.800 5.093 RESID 39 (K): HA 4.189 4.189 4.053 0.136 RESID 39 (K): C 177.678 177.678 177.535 0.143 RESID 39 (K): CA 58.795 58.795 58.742 0.053 RESID 39 (K): CB 31.668 31.668 31.856 -0.188 RESID 39 (K): H 8.201 8.201 7.766 0.435 RESID 40 (D): N 118.183 118.183 116.551 1.632 RESID 40 (D): HA 4.821 4.821 4.533 0.288 RESID 40 (D): C 176.752 176.752 177.343 -0.591 RESID 40 (D): CA 54.879 54.879 53.449 1.430 RESID 40 (D): CB 41.869 41.869 40.881 0.988 RESID 40 (D): H 8.480 8.480 8.209 0.271 RESID 41 (G): N 108.978 108.978 108.143 0.835 RESID 41 (G): C 172.396 172.396 173.232 -0.836 RESID 41 (G): CA 47.116 47.116 45.653 1.463 RESID 41 (G): H 7.421 7.421 8.350 -0.929 RESID 42 (Y): N 112.046 112.046 116.091 -4.045 RESID 42 (Y): HA 5.394 5.394 5.881 -0.487 RESID 42 (Y): C 173.028 173.028 172.992 0.036 RESID 42 (Y): CA 55.832 55.832 54.361 1.471 RESID 42 (Y): CB 41.854 41.854 41.491 0.363 RESID 42 (Y): H 7.506 7.506 7.817 -0.311 RESID 43 (E): N 117.470 117.470 120.984 -3.514 RESID 43 (E): HA 5.468 5.468 5.031 0.437 RESID 43 (E): C 173.311 173.311 174.361 -1.050 RESID 43 (E): CA 54.231 54.231 55.213 -0.982 RESID 43 (E): CB 33.625 33.625 33.962 -0.337 RESID 43 (E): H 8.934 8.934 8.964 -0.030 RESID 44 (F): N 112.795 112.795 117.524 -4.729 RESID 44 (F): HA 4.842 4.842 5.203 -0.361 RESID 44 (F): C 172.776 172.776 173.237 -0.461 RESID 44 (F): CA 56.616 56.616 56.840 -0.224 RESID 44 (F): CB 40.449 40.449 41.564 -1.115 RESID 44 (F): H 8.532 8.532 8.295 0.237 RESID 45 (L): N 119.784 119.784 121.876 -2.092 RESID 45 (L): HA 5.520 5.520 4.928 0.592 RESID 45 (L): C 174.965 174.965 176.284 -1.319 RESID 45 (L): CA 52.774 52.774 54.150 -1.376 RESID 45 (L): CB 44.650 44.650 43.548 1.101 RESID 45 (L): H 9.241 9.241 8.871 0.370 RESID 46 (Y): N 113.008 113.008 118.033 -5.025 RESID 46 (Y): HA 4.913 4.913 4.768 0.145 RESID 46 (Y): C 171.354 171.354 171.946 -0.592 RESID 46 (Y): CA 54.757 54.757 54.603 0.154 RESID 46 (Y): CB 38.147 38.147 38.767 -0.620 RESID 46 (Y): H 8.951 8.951 8.462 0.489 RESID 47 (P): HA 4.007 4.007 4.276 -0.269 RESID 47 (P): C 176.165 176.165 176.325 -0.160 RESID 47 (P): CA 63.318 63.318 62.140 1.178 RESID 47 (P): CB 31.340 31.340 32.530 -1.190 RESID 48 (N): N 119.923 119.923 118.857 1.066 RESID 48 (N): HA 4.263 4.263 4.301 -0.038 RESID 48 (N): C 176.347 176.347 176.351 -0.004 RESID 48 (N): CA 55.201 55.201 53.190 2.011 RESID 48 (N): CB 38.588 38.588 37.806 0.782 RESID 48 (N): H 8.163 8.163 8.545 -0.382 RESID 49 (G): N 111.442 111.442 106.372 5.070 RESID 49 (G): C 174.985 174.985 174.414 0.571 RESID 49 (G): CA 45.392 45.392 45.287 0.105 RESID 49 (G): H 8.702 8.702 8.718 -0.016 RESID 50 (W): N 122.100 122.100 121.186 0.914 RESID 50 (W): HA 5.342 5.342 5.380 -0.038 RESID 50 (W): C 176.370 176.370 177.586 -1.216 RESID 50 (W): CA 57.293 57.293 56.611 0.682 RESID 50 (W): CB 30.104 30.104 30.053 0.051 RESID 50 (W): H 8.008 8.008 7.708 0.300 RESID 51 (I): N 117.163 117.163 119.638 -2.475 RESID 51 (I): HA 4.955 4.955 4.871 0.084 RESID 51 (I): C 175.549 175.549 174.928 0.621 RESID 51 (I): CA 59.228 59.228 59.709 -0.481 RESID 51 (I): CB 42.089 42.089 41.301 0.788 RESID 51 (I): H 9.249 9.249 9.080 0.169 RESID 52 (G): N 111.812 111.812 111.003 0.809 RESID 52 (G): C 173.956 173.956 173.991 -0.035 RESID 52 (G): CA 45.404 45.404 43.900 1.504 RESID 52 (G): H 8.787 8.787 8.407 0.380 RESID 53 (V): N 122.174 122.174 124.023 -1.849 RESID 53 (V): HA 4.144 4.144 4.211 -0.067 RESID 53 (V): C 174.921 174.921 175.642 -0.721 RESID 53 (V): CA 60.657 60.657 60.415 0.242 RESID 53 (V): CB 34.040 34.040 33.841 0.199 RESID 53 (V): H 7.763 7.763 8.532 -0.769 RESID 54 (D): N 125.424 125.424 125.661 -0.237 RESID 54 (D): HA 4.589 4.589 4.572 0.017 RESID 54 (D): C 176.890 176.890 176.147 0.743 RESID 54 (D): CA 54.450 54.450 55.002 -0.552 RESID 54 (D): CB 41.173 41.173 41.119 0.054 RESID 54 (D): H 8.425 8.425 8.560 -0.135 RESID 55 (V): N 120.335 120.335 117.256 3.079 RESID 55 (V): HA 4.168 4.168 4.347 -0.179 RESID 55 (V): C 176.785 176.785 175.594 1.191 RESID 55 (V): CA 61.919 61.919 61.746 0.173 RESID 55 (V): CB 31.790 31.790 32.220 -0.430 RESID 55 (V): H 8.215 8.215 8.350 -0.135 RESID 56 (K): N 124.881 124.881 122.462 2.419 RESID 56 (K): HA 4.202 4.202 4.106 0.096 RESID 56 (K): C 177.828 177.828 177.716 0.112 RESID 56 (K): CA 58.003 58.003 57.929 0.074 RESID 56 (K): CB 31.637 31.637 31.827 -0.190 RESID 56 (K): H 8.331 8.331 8.174 0.157 RESID 57 (G): N 111.152 111.152 112.099 -0.947 RESID 57 (G): C 174.253 174.253 174.111 0.142 RESID 57 (G): CA 45.360 45.360 44.657 0.703 RESID 57 (G): H 8.651 8.651 8.847 -0.196 RESID 58 (A): N 123.085 123.085 122.498 0.587 RESID 58 (A): HA 4.383 4.383 4.484 -0.101 RESID 58 (A): C 177.125 177.125 176.957 0.168 RESID 58 (A): CA 52.354 52.354 51.437 0.917 RESID 58 (A): CB 19.617 19.617 19.580 0.037 RESID 58 (A): H 7.839 7.839 7.932 -0.093 RESID 59 (S): N 115.088 115.088 115.205 -0.117 RESID 59 (S): HA 4.688 4.688 4.523 0.165 RESID 59 (S): C 171.885 171.885 173.268 -1.383 RESID 59 (S): CA 56.951 56.951 57.392 -0.440 RESID 59 (S): CB 63.123 63.123 62.991 0.132 RESID 59 (S): H 8.186 8.186 8.232 -0.046 RESID 60 (P): HA 4.349 4.349 4.420 -0.071 RESID 60 (P): C 177.660 177.660 177.192 0.468 RESID 60 (P): CA 64.225 64.225 63.705 0.520 RESID 60 (P): CB 31.541 31.541 31.938 -0.397 RESID 61 (G): N 111.997 111.997 111.601 0.396 RESID 61 (G): C 174.070 174.070 174.024 0.046 RESID 61 (G): CA 45.614 45.614 44.850 0.764 RESID 61 (G): H 8.730 8.730 8.467 0.263 RESID 62 (V): N 120.539 120.539 121.410 -0.871 RESID 62 (V): HA 4.277 4.277 3.769 0.508 RESID 62 (V): C 175.277 175.277 175.133 0.144 RESID 62 (V): CA 62.927 62.927 63.925 -0.998 RESID 62 (V): CB 31.555 31.555 31.643 -0.088 RESID 62 (V): H 7.573 7.573 7.396 0.177 RESID 63 (D): N 128.619 128.619 128.057 0.562 RESID 63 (D): HA 4.907 4.907 4.804 0.103 RESID 63 (D): C 176.177 176.177 175.182 0.995 RESID 63 (D): CA 55.855 55.855 55.824 0.031 RESID 63 (D): CB 44.275 44.275 42.555 1.720 RESID 63 (D): H 9.084 9.084 8.284 0.800 RESID 64 (V): N 115.687 115.687 115.537 0.150 RESID 64 (V): HA 4.310 4.310 4.250 0.060 RESID 64 (V): C 172.853 172.853 173.084 -0.231 RESID 64 (V): CA 61.171 61.171 60.272 0.900 RESID 64 (V): CB 35.908 35.908 34.406 1.502 RESID 64 (V): H 7.314 7.314 7.246 0.068 RESID 65 (V): N 124.933 124.933 124.957 -0.024 RESID 65 (V): HA 5.056 5.056 4.295 0.761 RESID 65 (V): C 175.266 175.266 174.187 1.079 RESID 65 (V): CA 61.082 61.082 61.101 -0.019 RESID 65 (V): CB 36.667 36.667 34.278 2.389 RESID 65 (V): H 8.146 8.146 7.736 0.410 RESID 66 (F): N 122.916 122.916 126.008 -3.092 RESID 66 (F): HA 5.491 5.491 5.406 0.085 RESID 66 (F): C 174.371 174.371 174.294 0.077 RESID 66 (F): CA 56.529 56.529 56.391 0.138 RESID 66 (F): CB 44.159 44.159 42.385 1.774 RESID 66 (F): H 8.469 8.469 8.492 -0.023 RESID 67 (R): N 116.381 116.381 121.473 -5.092 RESID 67 (R): HA 4.505 4.505 4.590 -0.085 RESID 67 (R): C 173.455 173.455 174.059 -0.604 RESID 67 (R): CA 53.834 53.834 54.421 -0.587 RESID 67 (R): CB 34.898 34.898 34.666 0.232 RESID 67 (R): H 9.271 9.271 9.041 0.230 RESID 68 (D): N 121.066 121.066 126.278 -5.212 RESID 68 (D): HA 4.051 4.051 4.467 -0.416 RESID 68 (D): C 176.670 176.670 175.830 0.840 RESID 68 (D): CA 54.616 54.616 54.273 0.343 RESID 68 (D): CB 42.901 42.901 41.096 1.805 RESID 68 (D): H 7.165 7.165 8.097 -0.932 RESID 69 (L): N 124.078 124.078 126.558 -2.480 RESID 69 (L): HA 4.025 4.025 4.179 -0.154 RESID 69 (L): C 177.463 177.463 178.378 -0.915 RESID 69 (L): CA 57.408 57.408 57.864 -0.456 RESID 69 (L): CB 43.149 43.149 42.477 0.672 RESID 69 (L): H 8.314 8.314 8.019 0.295 RESID 70 (I): N 118.341 118.341 116.856 1.485 RESID 70 (I): HA 4.073 4.073 3.949 0.124 RESID 70 (I): C 177.093 177.093 176.273 0.820 RESID 70 (I): CA 61.858 61.858 63.335 -1.477 RESID 70 (I): CB 38.620 38.620 37.086 1.534 RESID 70 (I): H 8.178 8.178 8.272 -0.094 RESID 71 (E): N 122.254 122.254 117.371 4.883 RESID 71 (E): HA 4.384 4.384 4.519 -0.135 RESID 71 (E): C 176.084 176.084 176.562 -0.478 RESID 71 (E): CA 54.808 54.808 55.247 -0.439 RESID 71 (E): CB 28.758 28.758 28.928 -0.170 RESID 71 (E): H 8.974 8.974 8.075 0.899 RESID 72 (R): N 121.414 121.414 123.787 -2.373 RESID 72 (R): HA 3.982 3.982 4.153 -0.171 RESID 72 (R): C 176.478 176.478 176.714 -0.236 RESID 72 (R): CA 58.240 58.240 58.583 -0.343 RESID 72 (R): CB 29.964 29.964 29.515 0.449 RESID 72 (R): H 8.052 8.052 8.837 -0.785 RESID 73 (D): N 117.425 117.425 119.163 -1.738 RESID 73 (D): HA 4.451 4.451 4.478 -0.027 RESID 73 (D): C 173.783 173.783 176.411 -2.628 RESID 73 (D): CA 55.074 55.074 56.179 -1.105 RESID 73 (D): CB 40.742 40.742 40.353 0.389 RESID 73 (D): H 8.455 8.455 8.511 -0.056 RESID 74 (E): N 124.050 124.050 118.388 5.662 RESID 74 (E): HA 5.499 5.499 4.613 0.886 RESID 74 (E): C 174.110 174.110 175.714 -1.604 RESID 74 (E): CA 56.478 56.478 56.877 -0.399 RESID 74 (E): CB 32.446 32.446 31.172 1.274 RESID 74 (E): H 7.773 7.773 8.027 -0.254 RESID 75 (N): N 119.794 119.794 120.016 -0.222 RESID 75 (N): HA 4.763 4.763 5.091 -0.328 RESID 75 (N): C 171.893 171.893 173.063 -1.170 RESID 75 (N): CA 52.963 52.963 52.850 0.113 RESID 75 (N): CB 42.369 42.369 43.129 -0.760 RESID 75 (N): H 8.891 8.891 9.119 -0.228 RESID 76 (L): N 116.438 116.438 118.617 -2.179 RESID 76 (L): HA 5.341 5.341 5.270 0.071 RESID 76 (L): C 174.630 174.630 174.523 0.107 RESID 76 (L): CA 52.828 52.828 54.443 -1.615 RESID 76 (L): CB 45.879 45.879 45.630 0.249 RESID 76 (L): H 9.166 9.166 8.342 0.824 RESID 77 (S): N 114.543 114.543 116.214 -1.671 RESID 77 (S): HA 5.432 5.432 4.834 0.598 RESID 77 (S): C 172.602 172.602 172.751 -0.149 RESID 77 (S): CA 56.593 56.593 57.637 -1.044 RESID 77 (S): CB 66.720 66.720 66.019 0.702 RESID 77 (S): H 8.352 8.352 8.706 -0.354 RESID 78 (V): N 122.017 122.017 123.290 -1.273 RESID 78 (V): HA 4.969 4.969 4.360 0.609 RESID 78 (V): C 174.861 174.861 174.519 0.342 RESID 78 (V): CA 61.184 61.184 61.002 0.182 RESID 78 (V): CB 33.312 33.312 33.124 0.188 RESID 78 (V): H 8.306 8.306 8.232 0.075 RESID 79 (I): N 128.458 128.458 128.363 0.095 RESID 79 (I): HA 4.721 4.721 4.623 0.098 RESID 79 (I): C 175.639 175.639 174.475 1.164 RESID 79 (I): CA 60.244 60.244 60.592 -0.348 RESID 79 (I): CB 41.286 41.286 40.445 0.841 RESID 79 (I): H 9.193 9.193 7.812 1.381 RESID 80 (I): N 129.957 129.957 127.515 2.442 RESID 80 (I): HA 5.042 5.042 4.960 0.082 RESID 80 (I): C 175.727 175.727 174.943 0.784 RESID 80 (I): CA 60.158 60.158 59.874 0.284 RESID 80 (I): CB 39.777 39.777 40.361 -0.584 RESID 80 (I): H 9.140 9.140 8.897 0.243 RESID 81 (S): N 122.084 122.084 121.211 0.873 RESID 81 (S): HA 4.878 4.878 4.753 0.125 RESID 81 (S): C 172.933 172.933 172.249 0.684 RESID 81 (S): CA 56.689 56.689 57.188 -0.499 RESID 81 (S): CB 65.862 65.862 66.542 -0.680 RESID 81 (S): H 9.079 9.079 8.720 0.359 RESID 82 (E): N 121.983 121.983 121.755 0.228 RESID 82 (E): HA 4.592 4.592 4.824 -0.232 RESID 82 (E): C 176.501 176.501 176.345 0.156 RESID 82 (E): CA 56.841 56.841 55.130 1.711 RESID 82 (E): CB 30.510 30.510 31.209 -0.699 RESID 82 (E): H 8.664 8.664 8.535 0.129 RESID 83 (I): N 121.194 121.194 120.759 0.435 RESID 83 (I): HA 4.577 4.577 4.570 0.007 RESID 83 (I): C 173.233 173.233 174.275 -1.042 RESID 83 (I): CA 58.798 58.798 57.837 0.961 RESID 83 (I): CB 39.488 39.488 37.835 1.653 RESID 83 (I): H 8.271 8.271 7.955 0.316 RESID 84 (P): HA 4.451 4.451 4.626 -0.175 RESID 84 (P): C 177.697 177.697 177.889 -0.192 RESID 84 (P): CA 63.197 63.197 62.420 0.777 RESID 84 (P): CB 32.065 32.065 32.995 -0.930 RESID 85 (S): N 116.018 116.018 118.481 -2.463 RESID 85 (S): HA 4.149 4.149 4.177 -0.028 RESID 85 (S): C 174.387 174.387 174.845 -0.458 RESID 85 (S): CA 60.348 60.348 60.508 -0.160 RESID 85 (S): CB 63.402 63.402 63.328 0.075 RESID 85 (S): H 8.465 8.465 8.666 -0.201 RESID 86 (D): N 118.568 118.568 119.305 -0.737 RESID 86 (D): HA 4.558 4.558 4.573 -0.015 RESID 86 (D): C 175.732 175.732 175.802 -0.070 RESID 86 (D): CA 53.810 53.810 55.263 -1.453 RESID 86 (D): CB 40.218 40.218 40.902 -0.684 RESID 86 (D): H 8.531 8.531 8.421 0.110 RESID 87 (K): N 119.225 119.225 117.249 1.976 RESID 87 (K): HA 4.682 4.682 4.762 -0.080 RESID 87 (K): C 175.814 175.814 174.914 0.900 RESID 87 (K): CA 54.861 54.861 55.248 -0.387 RESID 87 (K): CB 33.706 33.706 35.855 -2.149 RESID 87 (K): H 7.653 7.653 7.491 0.162 RESID 88 (T): N 113.175 113.175 114.871 -1.696 RESID 88 (T): HA 4.529 4.529 4.556 -0.027 RESID 88 (T): C 175.278 175.278 175.670 -0.392 RESID 88 (T): CA 60.699 60.699 59.392 1.307 RESID 88 (T): CB 70.710 70.710 71.058 -0.348 RESID 88 (T): H 8.608 8.608 7.868 0.740 RESID 89 (L): N 121.978 121.978 122.284 -0.306 RESID 89 (L): HA 3.937 3.937 3.901 0.036 RESID 89 (L): C 177.698 177.698 177.874 -0.176 RESID 89 (L): CA 57.764 57.764 58.497 -0.733 RESID 89 (L): CB 42.495 42.495 41.711 0.784 RESID 89 (L): H 7.998 7.998 8.908 -0.910 RESID 90 (T): N 106.680 106.680 109.520 -2.840 RESID 90 (T): HA 4.221 4.221 4.147 0.074 RESID 90 (T): C 176.248 176.248 175.592 0.656 RESID 90 (T): CA 63.648 63.648 64.845 -1.197 RESID 90 (T): CB 68.620 68.620 68.616 0.004 RESID 90 (T): H 7.798 7.798 7.885 -0.087 RESID 91 (D): N 120.626 120.626 120.497 0.129 RESID 91 (D): HA 4.610 4.610 4.523 0.087 RESID 91 (D): C 177.133 177.133 177.905 -0.772 RESID 91 (D): CA 55.601 55.601 55.999 -0.398 RESID 91 (D): CB 41.673 41.673 40.614 1.058 RESID 91 (D): H 7.805 7.805 8.124 -0.319 RESID 92 (L): N 120.238 120.238 119.149 1.089 RESID 92 (L): HA 4.221 4.221 3.978 0.243 RESID 92 (L): C 176.907 176.907 176.731 0.176 RESID 92 (L): CA 55.643 55.643 57.348 -1.705 RESID 92 (L): CB 41.324 41.324 42.633 -1.309 RESID 92 (L): H 8.182 8.182 8.265 -0.083 RESID 93 (G): N 105.772 105.772 100.463 5.309 RESID 93 (G): C 173.853 173.853 171.959 1.894 RESID 93 (G): CA 44.028 44.028 44.849 -0.821 RESID 93 (G): H 7.713 7.713 7.388 0.325 RESID 94 (T): N 111.354 111.354 109.524 1.830 RESID 94 (T): HA 4.426 4.426 4.809 -0.383 RESID 94 (T): C 174.396 174.396 176.030 -1.634 RESID 94 (T): CA 61.220 61.220 60.154 1.066 RESID 94 (T): CB 71.400 71.400 71.833 -0.433 RESID 94 (T): H 8.842 8.842 8.195 0.647 RESID 95 (A): N 122.586 122.586 123.245 -0.659 RESID 95 (A): HA 3.326 3.326 3.850 -0.524 RESID 95 (A): C 179.120 179.120 179.444 -0.324 RESID 95 (A): CA 55.624 55.624 55.516 0.108 RESID 95 (A): CB 16.979 16.979 17.598 -0.619 RESID 95 (A): H 8.861 8.861 8.868 -0.007 RESID 96 (T): N 110.298 110.298 114.685 -4.387 RESID 96 (T): HA 3.479 3.479 3.991 -0.512 RESID 96 (T): C 175.297 175.297 176.675 -1.378 RESID 96 (T): CA 66.314 66.314 66.781 -0.467 RESID 96 (T): CB 68.335 68.335 68.488 -0.153 RESID 96 (T): H 7.757 7.757 7.691 0.066 RESID 97 (D): N 122.829 122.829 122.721 0.108 RESID 97 (D): HA 4.412 4.412 4.626 -0.214 RESID 97 (D): C 179.693 179.693 178.807 0.886 RESID 97 (D): CA 57.994 57.994 57.286 0.708 RESID 97 (D): CB 40.531 40.531 40.793 -0.262 RESID 97 (D): H 7.448 7.448 8.055 -0.607 RESID 98 (V): N 121.175 121.175 119.222 1.953 RESID 98 (V): HA 3.482 3.482 3.718 -0.236 RESID 98 (V): C 178.667 178.667 178.249 0.418 RESID 98 (V): CA 66.557 66.557 66.118 0.439 RESID 98 (V): CB 31.508 31.508 31.779 -0.271 RESID 98 (V): H 8.390 8.390 8.727 -0.337 RESID 99 (G): N 108.920 108.920 107.894 1.026 RESID 99 (G): C 175.133 175.133 176.073 -0.940 RESID 99 (G): CA 49.050 49.050 47.200 1.850 RESID 99 (G): H 8.630 8.630 7.734 0.896 RESID 100 (Y): N 121.598 121.598 122.235 -0.637 RESID 100 (Y): HA 4.328 4.328 4.179 0.149 RESID 100 (Y): C 179.383 179.383 178.395 0.988 RESID 100 (Y): CA 61.739 61.739 61.709 0.030 RESID 100 (Y): CB 37.099 37.099 38.029 -0.930 RESID 100 (Y): H 8.880 8.880 8.068 0.812 RESID 101 (R): N 121.436 121.436 118.408 3.028 RESID 101 (R): HA 4.087 4.087 3.964 0.123 RESID 101 (R): C 178.906 178.906 178.638 0.268 RESID 101 (R): CA 59.547 59.547 59.597 -0.050 RESID 101 (R): CB 29.623 29.623 29.896 -0.273 RESID 101 (R): H 8.102 8.102 8.076 0.026 RESID 102 (F): N 121.581 121.581 121.429 0.152 RESID 102 (F): HA 4.387 4.387 4.184 0.203 RESID 102 (F): C 177.731 177.731 177.051 0.680 RESID 102 (F): CA 60.006 60.006 61.359 -1.353 RESID 102 (F): CB 38.241 38.241 38.836 -0.595 RESID 102 (F): H 8.511 8.511 7.902 0.609 RESID 103 (M): N 117.909 117.909 119.118 -1.209 RESID 103 (M): HA 3.850 3.850 3.791 0.059 RESID 103 (M): C 178.063 178.063 178.065 -0.002 RESID 103 (M): CA 57.352 57.352 57.732 -0.380 RESID 103 (M): CB 33.654 33.654 31.315 2.339 RESID 103 (M): H 8.350 8.350 7.873 0.477 RESID 104 (K): N 118.874 118.874 119.365 -0.491 RESID 104 (K): HA 4.004 4.004 3.894 0.110 RESID 104 (K): C 177.910 177.910 178.853 -0.943 RESID 104 (K): CA 59.448 59.448 59.950 -0.502 RESID 104 (K): CB 31.685 31.685 32.321 -0.636 RESID 104 (K): H 7.578 7.578 7.749 -0.171 RESID 105 (T): N 114.567 114.567 116.701 -2.134 RESID 105 (T): HA 3.949 3.949 3.910 0.039 RESID 105 (T): C 176.912 176.912 176.804 0.108 RESID 105 (T): CA 66.108 66.108 66.764 -0.656 RESID 105 (T): CB 68.909 68.909 68.354 0.555 RESID 105 (T): H 7.667 7.667 7.993 -0.326 RESID 106 (V): N 122.160 122.160 120.405 1.755 RESID 106 (V): HA 3.491 3.491 3.457 0.034 RESID 106 (V): C 178.950 178.950 178.063 0.887 RESID 106 (V): CA 65.824 65.824 65.800 0.024 RESID 106 (V): CB 31.509 31.509 31.205 0.304 RESID 106 (V): H 7.600 7.600 8.114 -0.514 RESID 107 (N): N 120.741 120.741 119.208 1.533 RESID 107 (N): HA 4.490 4.490 4.365 0.125 RESID 107 (N): C 178.483 178.483 176.920 1.563 RESID 107 (N): CA 55.942 55.942 55.499 0.443 RESID 107 (N): CB 37.890 37.890 37.882 0.008 RESID 107 (N): H 8.501 8.501 8.404 0.097 RESID 108 (D): N 121.211 121.211 119.874 1.337 RESID 108 (D): HA 4.480 4.480 4.290 0.190 RESID 108 (D): C 177.598 177.598 177.032 0.566 RESID 108 (D): CA 56.367 56.367 57.044 -0.677 RESID 108 (D): CB 40.242 40.242 40.860 -0.618 RESID 108 (D): H 8.824 8.824 8.438 0.386 RESID 109 (A): N 121.181 121.181 119.878 1.303 RESID 109 (A): HA 4.392 4.392 4.238 0.154 RESID 109 (A): C 177.936 177.936 178.224 -0.288 RESID 109 (A): CA 52.692 52.692 54.159 -1.467 RESID 109 (A): CB 18.889 18.889 19.228 -0.339 RESID 109 (A): H 7.507 7.507 7.569 -0.062 RESID 110 (S): N 113.785 113.785 111.874 1.911 RESID 110 (S): HA 4.537 4.537 4.550 -0.013 RESID 110 (S): C 174.252 174.252 175.205 -0.953 RESID 110 (S): CA 58.565 58.565 57.544 1.020 RESID 110 (S): CB 64.795 64.795 63.951 0.844 RESID 110 (S): H 7.611 7.611 7.684 -0.073 RESID 111 (Q): N 119.994 119.994 123.576 -3.582 RESID 111 (Q): HA 4.423 4.423 4.122 0.301 RESID 111 (Q): C 176.441 176.441 177.524 -1.083 RESID 111 (Q): CA 55.792 55.792 58.763 -2.971 RESID 111 (Q): CB 28.843 28.843 28.528 0.315 RESID 111 (Q): H 8.414 8.414 8.400 0.014 RESID 112 (G): N 107.948 107.948 107.047 0.901 RESID 112 (G): C 174.406 174.406 175.314 -0.908 RESID 112 (G): CA 45.942 45.942 46.934 -0.992 RESID 112 (G): H 8.467 8.467 8.621 -0.154 RESID 113 (D): N 119.500 119.500 119.885 -0.385 RESID 113 (D): HA 4.556 4.556 4.748 -0.192 RESID 113 (D): C 175.438 175.438 175.470 -0.032 RESID 113 (D): CA 54.680 54.680 54.431 0.249 RESID 113 (D): CB 40.194 40.194 42.486 -2.292 RESID 113 (D): H 8.423 8.423 7.746 0.677 RESID 114 (R): N 118.992 118.992 121.960 -2.968 RESID 114 (R): HA 5.061 5.061 4.593 0.468 RESID 114 (R): C 175.699 175.699 174.180 1.519 RESID 114 (R): CA 55.043 55.043 55.945 -0.902 RESID 114 (R): CB 32.640 32.640 31.642 0.998 RESID 114 (R): H 7.507 7.507 7.729 -0.222 RESID 115 (Q): N 121.149 121.149 123.834 -2.685 RESID 115 (Q): HA 4.669 4.669 4.690 -0.021 RESID 115 (Q): C 173.696 173.696 173.806 -0.110 RESID 115 (Q): CA 54.557 54.557 54.250 0.307 RESID 115 (Q): CB 32.073 32.073 33.904 -1.831 RESID 115 (Q): H 8.814 8.814 8.234 0.580 RESID 116 (A): N 129.789 129.789 124.381 5.408 RESID 116 (A): HA 5.316 5.316 5.261 0.055 RESID 116 (A): C 176.503 176.503 176.522 -0.019 RESID 116 (A): CA 50.814 50.814 50.308 0.506 RESID 116 (A): CB 21.042 21.042 20.796 0.246 RESID 116 (A): H 9.836 9.836 8.473 1.363 RESID 117 (E): N 122.780 122.780 122.865 -0.085 RESID 117 (E): HA 4.603 4.603 4.696 -0.093 RESID 117 (E): C 174.361 174.361 174.852 -0.491 RESID 117 (E): CA 54.320 54.320 54.254 0.066 RESID 117 (E): CB 33.312 33.312 33.097 0.214 RESID 117 (E): H 9.252 9.252 8.825 0.427 RESID 118 (L): N 127.043 127.043 128.549 -1.506 RESID 118 (L): HA 4.307 4.307 4.455 -0.148 RESID 118 (L): C 176.338 176.338 176.282 0.056 RESID 118 (L): CA 55.522 55.522 54.919 0.603 RESID 118 (L): CB 42.641 42.641 41.933 0.708 RESID 118 (L): H 8.765 8.765 8.875 -0.110 RESID 119 (I): N 128.101 128.101 128.295 -0.194 RESID 119 (I): HA 4.096 4.096 3.956 0.140 RESID 119 (I): C 175.634 175.634 176.580 -0.946 RESID 119 (I): CA 62.403 62.403 63.143 -0.740 RESID 119 (I): CB 39.058 39.058 38.787 0.271 RESID 119 (I): H 9.244 9.244 8.505 0.739 RESID 120 (N): N 114.715 114.715 115.073 -0.358 RESID 120 (N): HA 4.955 4.955 4.795 0.160 RESID 120 (N): C 172.326 172.326 172.823 -0.497 RESID 120 (N): CA 53.373 53.373 52.858 0.515 RESID 120 (N): CB 42.887 42.887 42.184 0.703 RESID 120 (N): H 7.989 7.989 7.932 0.057 RESID 121 (A): N 125.011 125.011 122.643 2.368 RESID 121 (A): HA 5.457 5.457 5.048 0.409 RESID 121 (A): C 175.068 175.068 175.492 -0.424 RESID 121 (A): CA 51.359 51.359 51.520 -0.161 RESID 121 (A): CB 22.409 22.409 21.076 1.333 RESID 121 (A): H 8.182 8.182 8.364 -0.182 RESID 122 (E): N 121.148 121.148 120.744 0.404 RESID 122 (E): HA 4.695 4.695 4.515 0.180 RESID 122 (E): C 173.666 173.666 174.129 -0.463 RESID 122 (E): CA 55.093 55.093 54.614 0.479 RESID 122 (E): CB 34.510 34.510 34.656 -0.146 RESID 122 (E): H 8.817 8.817 8.322 0.495 RESID 123 (A): N 124.441 124.441 122.980 1.461 RESID 123 (A): HA 5.527 5.527 5.397 0.130 RESID 123 (A): C 176.479 176.479 176.530 -0.051 RESID 123 (A): CA 51.131 51.131 50.631 0.500 RESID 123 (A): CB 22.851 22.851 21.816 1.036 RESID 123 (A): H 8.860 8.860 8.352 0.508 RESID 124 (R): N 120.892 120.892 120.256 0.636 RESID 124 (R): HA 4.823 4.823 4.691 0.132 RESID 124 (R): C 172.820 172.820 174.595 -1.775 RESID 124 (R): CA 54.772 54.772 55.049 -0.277 RESID 124 (R): CB 33.270 33.270 34.166 -0.896 RESID 124 (R): H 9.209 9.209 9.047 0.162 RESID 125 (D): N 122.706 122.706 124.024 -1.318 RESID 125 (D): HA 5.239 5.239 5.648 -0.409 RESID 125 (D): C 176.097 176.097 175.723 0.374 RESID 125 (D): CA 52.944 52.944 53.366 -0.422 RESID 125 (D): CB 43.138 43.138 41.909 1.229 RESID 125 (D): H 8.633 8.633 8.657 -0.024 RESID 126 (E): N 126.120 126.120 123.889 2.231 RESID 126 (E): HA 4.705 4.705 4.702 0.003 RESID 126 (E): C 175.768 175.768 176.320 -0.552 RESID 126 (E): CA 55.017 55.017 54.990 0.027 RESID 126 (E): CB 30.424 30.424 33.653 -3.229 RESID 126 (E): H 9.152 9.152 9.390 -0.238 RESID 127 (D): N 126.277 126.277 122.439 3.838 RESID 127 (D): HA 4.354 4.354 4.394 -0.040 RESID 127 (D): C 175.414 175.414 176.654 -1.240 RESID 127 (D): CA 55.390 55.390 55.094 0.296 RESID 127 (D): CB 40.242 40.242 39.446 0.796 RESID 127 (D): H 9.067 9.067 9.081 -0.014 RESID 128 (G): N 106.859 106.859 103.063 3.796 RESID 128 (G): C 173.761 173.761 174.145 -0.384 RESID 128 (G): CA 45.242 45.242 45.336 -0.094 RESID 128 (G): H 9.008 9.008 8.352 0.656 RESID 129 (Q): N 123.033 123.033 119.870 3.163 RESID 129 (Q): HA 4.383 4.383 4.628 -0.245 RESID 129 (Q): C 173.901 173.901 174.431 -0.530 RESID 129 (Q): CA 53.936 53.936 54.404 -0.467 RESID 129 (Q): CB 29.183 29.183 31.027 -1.845 RESID 129 (Q): H 7.825 7.825 8.315 -0.490 RESID 130 (V): N 128.263 128.263 121.795 6.468 RESID 130 (V): HA 4.872 4.872 5.050 -0.178 RESID 130 (V): C 175.591 175.591 175.100 0.491 RESID 130 (V): CA 62.103 62.103 61.164 0.939 RESID 130 (V): CB 32.373 32.373 33.099 -0.726 RESID 130 (V): H 8.330 8.330 8.335 -0.005 RESID 131 (Y): N 126.702 126.702 125.040 1.662 RESID 131 (Y): HA 5.050 5.050 4.836 0.214 RESID 131 (Y): C 175.477 175.477 174.786 0.691 RESID 131 (Y): CA 56.423 56.423 56.259 0.164 RESID 131 (Y): CB 41.489 41.489 40.661 0.828 RESID 131 (Y): H 9.136 9.136 9.460 -0.324 RESID 132 (Y): N 121.626 121.626 124.111 -2.485 RESID 132 (Y): HA 5.830 5.830 5.090 0.740 RESID 132 (Y): C 175.368 175.368 175.638 -0.270 RESID 132 (Y): CA 54.068 54.068 56.109 -2.041 RESID 132 (Y): CB 39.317 39.317 39.961 -0.644 RESID 132 (Y): H 9.577 9.577 9.570 0.007 RESID 133 (T): N 120.018 120.018 121.259 -1.241 RESID 133 (T): HA 5.486 5.486 4.616 0.870 RESID 133 (T): C 174.327 174.327 172.735 1.592 RESID 133 (T): CA 61.648 61.648 62.368 -0.720 RESID 133 (T): CB 69.622 69.622 69.963 -0.341 RESID 133 (T): H 9.351 9.351 9.259 0.092 RESID 134 (L): N 127.249 127.249 128.063 -0.814 RESID 134 (L): HA 5.295 5.295 4.764 0.531 RESID 134 (L): C 174.347 174.347 174.344 0.003 RESID 134 (L): CA 52.628 52.628 53.670 -1.042 RESID 134 (L): CB 44.535 44.535 44.553 -0.018 RESID 134 (L): H 10.010 10.010 9.138 0.872 RESID 135 (E): N 124.969 124.969 127.780 -2.811 RESID 135 (E): HA 5.578 5.578 4.605 0.973 RESID 135 (E): C 175.635 175.635 174.884 0.751 RESID 135 (E): CA 54.139 54.139 55.061 -0.922 RESID 135 (E): CB 32.163 32.163 32.099 0.064 RESID 135 (E): H 9.109 9.109 8.451 0.658 RESID 136 (Y): N 125.868 125.868 123.007 2.861 RESID 136 (Y): HA 5.275 5.275 5.455 -0.180 RESID 136 (Y): C 170.317 170.317 172.625 -2.308 RESID 136 (Y): CA 56.011 56.011 56.041 -0.029 RESID 136 (Y): CB 42.516 42.516 41.980 0.536 RESID 136 (Y): H 8.973 8.973 8.646 0.327 RESID 137 (R): N 115.256 115.256 117.129 -1.873 RESID 137 (R): HA 5.077 5.077 4.474 0.603 RESID 137 (R): C 173.643 173.643 174.108 -0.465 RESID 137 (R): CA 53.123 53.123 54.436 -1.313 RESID 137 (R): CB 33.185 33.185 34.610 -1.425 RESID 137 (R): H 8.920 8.920 8.764 0.156 RESID 138 (V): N 119.767 119.767 117.567 2.200 RESID 138 (V): HA 4.786 4.786 5.218 -0.432 RESID 138 (V): C 174.355 174.355 174.815 -0.460 RESID 138 (V): CA 61.783 61.783 60.084 1.699 RESID 138 (V): CB 34.162 34.162 33.429 0.733 RESID 138 (V): H 8.430 8.430 8.345 0.085 RESID 139 (L): N 129.915 129.915 122.188 7.727 RESID 139 (L): HA 5.085 5.085 5.228 -0.143 RESID 139 (L): C 176.376 176.376 175.617 0.759 RESID 139 (L): CA 54.659 54.659 53.996 0.663 RESID 139 (L): CB 44.122 44.122 45.691 -1.569 RESID 139 (L): H 9.333 9.333 8.925 0.408 RESID 140 (V): N 120.956 120.956 118.915 2.041 RESID 140 (V): HA 4.375 4.375 4.421 -0.046 RESID 140 (V): C 177.264 177.264 177.204 0.060 RESID 140 (V): CA 61.468 61.468 60.313 1.155 RESID 140 (V): CB 32.874 32.874 30.118 2.756 RESID 140 (V): H 8.655 8.655 8.180 0.475 RESID 141 (G): N 119.059 119.059 119.223 -0.164 RESID 141 (G): C 174.482 174.482 174.111 0.371 RESID 141 (G): CA 47.168 47.168 46.319 0.849 RESID 141 (G): H 8.940 8.940 8.306 0.634 RESID 142 (D): N 124.652 124.652 125.086 -0.434 RESID 142 (D): HA 4.634 4.634 4.771 -0.137 RESID 142 (D): C 175.588 175.588 175.147 0.441 RESID 142 (D): CA 54.390 54.390 53.596 0.794 RESID 142 (D): CB 41.264 41.264 41.051 0.213 RESID 142 (D): H 8.722 8.722 8.460 0.262 RESID 143 (N): N 118.203 118.203 118.772 -0.569 RESID 143 (N): HA 4.927 4.927 4.933 -0.006 RESID 143 (N): C 174.095 174.095 173.702 0.393 RESID 143 (N): CA 52.406 52.406 52.005 0.401 RESID 143 (N): CB 41.063 41.063 40.650 0.413 RESID 143 (N): H 8.023 8.023 7.756 0.267 RESID 144 (V): N 123.424 123.424 122.181 1.243 RESID 144 (V): HA 4.080 4.080 4.020 0.060 RESID 144 (V): C 175.767 175.767 175.525 0.242 RESID 144 (V): CA 63.309 63.309 61.889 1.419 RESID 144 (V): H 8.857 8.857 8.557 0.300 RESID 145 (E): N 130.709 130.709 129.394 1.315 RESID 145 (E): HA 4.405 4.405 4.121 0.284 RESID 145 (E): C 176.522 176.522 176.139 0.383 RESID 145 (E): CA 57.964 57.964 58.695 -0.731 RESID 145 (E): CB 32.355 32.355 30.976 1.379 RESID 145 (E): H 9.487 9.487 9.056 0.431 RESID 146 (R): N 113.222 113.222 112.497 0.725 RESID 146 (R): HA 5.061 5.061 4.457 0.604 RESID 146 (R): C 172.055 172.055 173.854 -1.799 RESID 146 (R): CA 54.381 54.381 55.165 -0.784 RESID 146 (R): CB 32.991 32.991 31.661 1.330 RESID 146 (R): H 7.657 7.657 7.541 0.116 RESID 147 (H): N 125.158 125.158 117.381 7.777 RESID 147 (H): HA 4.632 4.632 4.391 0.241 RESID 147 (H): C 172.407 172.407 173.068 -0.661 RESID 147 (H): CA 54.196 54.196 54.888 -0.692 RESID 147 (H): CB 31.936 31.936 31.524 0.412 RESID 147 (H): H 9.295 9.295 8.115 1.180 RESID 148 (D): N 122.383 122.383 121.435 0.948 RESID 148 (D): HA 6.127 6.127 5.131 0.996 RESID 148 (D): C 174.350 174.350 173.665 0.685 RESID 148 (D): CA 51.947 51.947 52.579 -0.632 RESID 148 (D): CB 42.968 42.968 43.951 -0.983 RESID 148 (D): H 8.879 8.879 8.337 0.542 RESID 149 (L): N 121.444 121.444 124.386 -2.942 RESID 149 (L): HA 5.289 5.289 4.944 0.345 RESID 149 (L): C 174.289 174.289 174.241 0.048 RESID 149 (L): CA 53.858 53.858 53.162 0.696 RESID 149 (L): CB 47.868 47.868 45.975 1.893 RESID 149 (L): H 8.916 8.916 8.405 0.511 RESID 150 (A): N 128.498 128.498 129.112 -0.614 RESID 150 (A): HA 6.030 6.030 5.442 0.588 RESID 150 (A): C 176.044 176.044 175.519 0.525 RESID 150 (A): CA 49.401 49.401 49.991 -0.590 RESID 150 (A): CB 21.823 21.823 22.083 -0.260 RESID 150 (A): H 9.920 9.920 9.258 0.662 RESID 151 (S): N 116.937 116.937 118.359 -1.422 RESID 151 (S): HA 5.812 5.812 5.510 0.302 RESID 151 (S): C 173.367 173.367 173.126 0.241 RESID 151 (S): CA 56.394 56.394 56.416 -0.022 RESID 151 (S): CB 65.448 65.448 65.323 0.125 RESID 151 (S): H 9.360 9.360 8.112 1.248 RESID 152 (V): N 126.011 126.011 128.942 -2.931 RESID 152 (V): HA 5.409 5.409 5.165 0.244 RESID 152 (V): C 175.735 175.735 175.148 0.587 RESID 152 (V): CA 60.163 60.163 60.927 -0.764 RESID 152 (V): CB 35.920 35.920 34.291 1.629 RESID 152 (V): H 9.558 9.558 9.264 0.294 RESID 153 (T): N 118.998 118.998 123.326 -4.328 RESID 153 (T): HA 4.723 4.723 4.869 -0.146 RESID 153 (T): C 171.746 171.746 173.671 -1.925 RESID 153 (T): CA 61.221 61.221 61.214 0.007 RESID 153 (T): CB 69.300 69.300 72.167 -2.867 RESID 153 (T): H 8.960 8.960 9.238 -0.278 RESID 154 (T): N 109.883 109.883 116.593 -6.710 RESID 154 (T): HA 5.636 5.636 5.255 0.381 RESID 154 (T): C 173.904 173.904 173.762 0.142 RESID 154 (T): CA 58.391 58.391 59.947 -1.556 RESID 154 (T): CB 71.387 71.387 70.569 0.818 RESID 154 (T): H 7.940 7.940 8.293 -0.353 RESID 155 (N): N 115.138 115.138 120.771 -5.633 RESID 155 (N): HA 4.906 4.906 4.810 0.096 RESID 155 (N): C 174.994 174.994 174.971 0.023 RESID 155 (N): CA 54.345 54.345 53.498 0.847 RESID 155 (N): CB 41.807 41.807 40.688 1.119 RESID 155 (N): H 8.938 8.938 8.301 0.637 RESID 156 (R): N 125.040 125.040 126.106 -1.066 RESID 156 (R): HA 3.957 3.957 3.920 0.037 RESID 156 (R): C 175.870 175.870 175.988 -0.118 RESID 156 (R): CA 57.124 57.124 57.202 -0.078 RESID 156 (R): CB 27.659 27.659 28.520 -0.861 RESID 156 (R): H 9.364 9.364 9.143 0.221 RESID 157 (G): N 104.408 104.408 102.859 1.549 RESID 157 (G): C 173.563 173.563 174.277 -0.714 RESID 157 (G): CA 45.821 45.821 45.249 0.572 RESID 157 (G): H 8.862 8.862 8.520 0.342 RESID 158 (K): N 117.999 117.999 120.454 -2.455 RESID 158 (K): HA 4.960 4.960 4.653 0.307 RESID 158 (K): C 174.527 174.527 175.017 -0.490 RESID 158 (K): CA 53.722 53.722 54.311 -0.589 RESID 158 (K): CB 34.864 34.864 33.532 1.332 RESID 158 (K): H 7.718 7.718 7.859 -0.141 RESID 159 (L): N 124.332 124.332 126.786 -2.454 RESID 159 (L): HA 4.630 4.630 4.494 0.136 RESID 159 (L): C 175.337 175.337 175.049 0.288 RESID 159 (L): CA 54.238 54.238 54.127 0.111 RESID 159 (L): CB 43.872 43.872 43.393 0.479 RESID 159 (L): H 9.006 9.006 9.130 -0.124 RESID 160 (I): N 128.619 128.619 127.252 1.367 RESID 160 (I): HA 4.729 4.729 4.496 0.233 RESID 160 (I): C 173.414 173.414 174.793 -1.379 RESID 160 (I): CA 61.233 61.233 60.565 0.668 RESID 160 (I): CB 40.184 40.184 40.752 -0.568 RESID 160 (I): H 9.129 9.129 9.000 0.129 RESID 161 (T): N 122.266 122.266 122.955 -0.689 RESID 161 (T): HA 4.797 4.797 5.345 -0.548 RESID 161 (T): C 171.903 171.903 173.208 -1.305 RESID 161 (T): CA 61.666 61.666 60.739 0.927 RESID 161 (T): CB 70.025 70.025 71.488 -1.463 RESID 161 (T): H 8.818 8.818 8.329 0.489 RESID 162 (F): N 130.742 130.742 126.853 3.889 RESID 162 (F): HA 4.790 4.790 4.791 -0.001 RESID 162 (F): C 173.404 173.404 173.544 -0.140 RESID 162 (F): CA 55.220 55.220 55.370 -0.150 RESID 162 (F): CB 39.740 39.740 40.915 -1.175 RESID 162 (F): H 9.219 9.219 8.917 0.302 RESID 163 (D): N 127.154 127.154 128.211 -1.057 RESID 163 (D): HA 4.956 4.956 5.226 -0.270 RESID 163 (D): C 174.933 174.933 174.958 -0.025 RESID 163 (D): CA 53.410 53.410 53.136 0.274 RESID 163 (D): CB 43.324 43.324 42.077 1.247 RESID 163 (D): H 8.862 8.862 8.539 0.323 RESID 164 (L): N 131.658 131.658 127.741 3.917 RESID 164 (L): HA 4.595 4.595 4.675 -0.080 RESID 164 (L): C 174.511 174.511 175.247 -0.736 RESID 164 (L): CA 53.971 53.971 54.149 -0.178 RESID 164 (L): CB 43.097 43.097 45.069 -1.972 RESID 164 (L): H 8.938 8.938 9.114 -0.176 RESID 165 (S): N 114.966 114.966 117.949 -2.983 RESID 165 (S): HA 5.186 5.186 5.233 -0.047 RESID 165 (S): C 173.417 173.417 173.040 0.377 RESID 165 (S): CA 56.600 56.600 56.988 -0.388 RESID 165 (S): CB 67.205 67.205 65.412 1.793 RESID 165 (S): H 8.995 8.995 9.289 -0.294 RESID 166 (T): N 118.620 118.620 122.327 -3.707 RESID 166 (T): HA 5.144 5.144 4.739 0.405 RESID 166 (T): C 173.151 173.151 172.708 0.443 RESID 166 (T): CA 60.362 60.362 61.589 -1.227 RESID 166 (T): CB 69.214 69.214 72.872 -3.658 RESID 166 (T): H 8.614 8.614 8.108 0.506 RESID 167 (A): N 124.595 124.595 123.947 0.648 RESID 167 (A): HA 4.605 4.605 4.240 0.365 RESID 167 (A): C 179.460 179.460 178.708 0.752 RESID 167 (A): CA 51.556 51.556 52.958 -1.402 RESID 167 (A): CB 20.258 20.258 19.520 0.737 RESID 167 (A): H 8.107 8.107 8.664 -0.557 RESID 168 (E): N 123.906 123.906 122.603 1.303 RESID 168 (E): HA 4.498 4.498 3.720 0.778 RESID 168 (E): C 178.587 178.587 177.598 0.989 RESID 168 (E): CA 58.946 58.946 58.811 0.135 RESID 168 (E): CB 28.707 28.707 28.984 -0.277 RESID 168 (E): H 8.471 8.471 8.892 -0.421 RESID 169 (D): N 114.005 114.005 121.028 -7.023 RESID 169 (D): HA 4.483 4.483 4.437 0.046 RESID 169 (D): C 177.260 177.260 177.742 -0.482 RESID 169 (D): CA 55.918 55.918 56.577 -0.659 RESID 169 (D): CB 40.085 40.085 40.150 -0.065 RESID 169 (D): H 8.575 8.575 8.760 -0.185 RESID 170 (R): N 118.283 118.283 118.588 -0.305 RESID 170 (R): HA 4.331 4.331 4.435 -0.104 RESID 170 (R): C 177.094 177.094 177.607 -0.513 RESID 170 (R): CA 55.836 55.836 56.506 -0.670 RESID 170 (R): CB 31.984 31.984 30.069 1.915 RESID 170 (R): H 7.663 7.663 8.181 -0.518 RESID 171 (W): N 122.336 122.336 122.859 -0.523 RESID 171 (W): HA 3.910 3.910 4.512 -0.602 RESID 171 (W): C 175.820 175.820 176.603 -0.783 RESID 171 (W): CA 60.876 60.876 61.281 -0.405 RESID 171 (W): CB 29.408 29.408 29.347 0.061 RESID 171 (W): H 7.689 7.689 8.121 -0.432 RESID 172 (D): N 114.179 114.179 116.778 -2.599 RESID 172 (D): HA 4.017 4.017 4.559 -0.542 RESID 172 (D): C 178.442 178.442 179.297 -0.855 RESID 172 (D): CA 57.503 57.503 57.172 0.331 RESID 172 (D): CB 40.164 40.164 41.147 -0.983 RESID 172 (D): H 8.690 8.690 8.211 0.479 RESID 173 (T): N 114.661 114.661 116.154 -1.493 RESID 173 (T): HA 3.990 3.990 4.122 -0.132 RESID 173 (T): C 175.985 175.985 175.741 0.244 RESID 173 (T): CA 65.585 65.585 65.418 0.167 RESID 173 (T): CB 69.076 69.076 69.280 -0.204 RESID 173 (T): H 7.635 7.635 7.782 -0.147 RESID 174 (V): N 113.687 113.687 113.727 -0.040 RESID 174 (V): HA 4.277 4.277 4.338 -0.061 RESID 174 (V): C 176.185 176.185 175.211 0.974 RESID 174 (V): CA 61.444 61.444 60.172 1.272 RESID 174 (V): CB 33.153 33.153 31.088 2.065 RESID 174 (V): H 7.447 7.447 7.876 -0.429 RESID 175 (K): N 123.084 123.084 120.797 2.287 RESID 175 (K): HA 2.844 2.844 3.518 -0.674 RESID 175 (K): C 177.321 177.321 177.952 -0.631 RESID 175 (K): CA 60.219 60.219 59.657 0.562 RESID 175 (K): CB 30.195 30.195 31.782 -1.587 RESID 175 (K): H 7.548 7.548 7.171 0.377 RESID 176 (S): N 114.046 114.046 114.467 -0.421 RESID 176 (S): HA 3.820 3.820 4.176 -0.356 RESID 176 (S): C 176.927 176.927 176.214 0.713 RESID 176 (S): CA 61.600 61.600 60.479 1.121 RESID 176 (S): CB 62.048 62.048 62.645 -0.597 RESID 176 (S): H 8.161 8.161 8.131 0.030 RESID 177 (L): N 126.125 126.125 122.521 3.604 RESID 177 (L): HA 4.173 4.173 3.752 0.421 RESID 177 (L): C 178.403 178.403 177.797 0.606 RESID 177 (L): CA 57.702 57.702 57.662 0.040 RESID 177 (L): CB 41.076 41.076 41.245 -0.169 RESID 177 (L): H 7.587 7.587 6.899 0.688 RESID 178 (F): N 119.582 119.582 117.423 2.159 RESID 178 (F): HA 4.282 4.282 3.875 0.407 RESID 178 (F): C 177.277 177.277 177.691 -0.414 RESID 178 (F): CA 58.710 58.710 61.644 -2.934 RESID 178 (F): CB 35.540 35.540 37.439 -1.899 RESID 178 (F): H 9.067 9.067 6.732 2.335 RESID 179 (D): N 120.599 120.599 119.759 0.840 RESID 179 (D): HA 4.340 4.340 4.428 -0.088 RESID 179 (D): C 179.216 179.216 178.908 0.308 RESID 179 (D): CA 57.902 57.902 57.465 0.437 RESID 179 (D): CB 40.957 40.957 40.081 0.876 RESID 179 (D): H 8.578 8.578 7.642 0.936 RESID 180 (T): N 118.300 118.300 117.774 0.526 RESID 180 (T): HA 3.849 3.849 4.035 -0.186 RESID 180 (T): C 176.875 176.875 176.807 0.068 RESID 180 (T): CA 66.977 66.977 66.751 0.226 RESID 180 (T): CB 68.886 68.886 68.751 0.135 RESID 180 (T): H 7.771 7.771 8.447 -0.676 RESID 181 (V): N 123.234 123.234 121.823 1.411 RESID 181 (V): HA 3.594 3.594 3.517 0.077 RESID 181 (V): C 180.016 180.016 177.621 2.395 RESID 181 (V): CA 66.756 66.756 66.954 -0.198 RESID 181 (V): CB 31.712 31.712 31.355 0.357 RESID 181 (V): H 8.831 8.831 8.317 0.514 RESID 182 (A): N 124.654 124.654 120.837 3.817 RESID 182 (A): HA 4.262 4.262 3.561 0.702 RESID 182 (A): C 180.510 180.510 178.552 1.958 RESID 182 (A): CA 56.459 56.459 54.437 2.022 RESID 182 (A): CB 17.563 17.563 18.482 -0.919 RESID 182 (A): H 9.662 9.662 7.996 1.666 RESID 183 (S): N 112.325 112.325 112.405 -0.080 RESID 183 (S): HA 4.173 4.173 4.509 -0.336 RESID 183 (S): C 173.817 173.817 176.079 -2.262 RESID 183 (S): CA 61.155 61.155 59.992 1.163 RESID 183 (S): CB 63.140 63.140 63.807 -0.667 RESID 183 (S): H 7.988 7.988 7.916 0.072 RESID 184 (S): N 117.332 117.332 116.742 0.590 RESID 184 (S): HA 4.356 4.356 4.450 -0.094 RESID 184 (S): C 174.163 174.163 175.968 -1.805 RESID 184 (S): CA 59.502 59.502 59.993 -0.491 RESID 184 (S): CB 63.416 63.416 63.374 0.042 RESID 184 (S): H 7.766 7.766 8.102 -0.336 RESID 185 (F): N 124.827 124.827 121.560 3.267 RESID 185 (F): HA 5.163 5.163 4.884 0.279 RESID 185 (F): C 174.545 174.545 174.913 -0.368 RESID 185 (F): CA 57.502 57.502 57.803 -0.301 RESID 185 (F): CB 38.390 38.390 39.671 -1.281 RESID 185 (F): H 7.101 7.101 7.898 -0.797 RESID 186 (H): N 127.050 127.050 120.162 6.888 RESID 186 (H): HA 5.153 5.153 4.616 0.537 RESID 186 (H): C 172.836 172.836 173.407 -0.571 RESID 186 (H): CA 54.156 54.156 54.899 -0.743 RESID 186 (H): CB 32.003 32.003 33.923 -1.920 RESID 186 (H): H 8.645 8.645 8.863 -0.218 RESID 187 (V): N 114.268 114.268 118.566 -4.298 RESID 187 (V): HA 5.160 5.160 5.248 -0.088 RESID 187 (V): C 174.449 174.449 174.224 0.225 RESID 187 (V): CA 58.353 58.353 58.961 -0.608 RESID 187 (V): CB 33.409 33.409 34.682 -1.273 RESID 187 (V): H 7.466 7.466 7.560 -0.094 N HA C CA CB H RESID 21 (L): 2.644 -0.025 -0.128 -0.162 0.379 0.955 RESID 22 (G): -0.725 ----- 0.090 0.330 ----- -0.380 RESID 23 (S): -0.400 -0.254 0.228 0.927 -0.632 0.066 RESID 24 (C): -4.271 -0.229 -0.410 1.797 1.145 -0.169 RESID 25 (G): -1.963 ----- -0.148 0.849 ----- 0.147 RESID 26 (G): 1.054 ----- -0.695 0.222 ----- 0.159 RESID 27 (V): 0.420 -0.014 -0.167 -0.122 0.548 0.317 RESID 28 (G): -2.772 ----- 0.369 0.880 ----- 0.095 RESID 29 (I): -0.489 -0.157 0.645 0.782 1.910 -0.441 RESID 30 (A): -3.050 -0.045 -0.005 0.233 -0.532 -0.348 RESID 31 (S): -1.715 -0.038 0.554 -1.249 0.210 -0.456 RESID 32 (L): 2.331 0.232 0.297 0.180 0.617 0.368 RESID 33 (Q): 0.507 -0.188 -0.621 -0.545 -2.314 0.632 RESID 34 (R): 0.952 0.228 1.190 0.887 -0.285 -0.162 RESID 35 (Y): 5.139 -0.126 0.176 -0.039 -0.554 1.014 RESID 36 (S): 0.150 -0.024 -0.527 -0.291 0.068 -0.340 RESID 37 (D): 0.055 -0.271 -0.406 -0.722 -1.102 0.147 RESID 38 (T): -3.720 0.381 0.180 -1.974 -0.073 -0.134 RESID 39 (K): 5.093 0.136 0.143 0.053 -0.188 0.435 RESID 40 (D): 1.632 0.288 -0.591 1.430 0.988 0.271 RESID 41 (G): 0.835 ----- -0.836 1.463 ----- -0.929 RESID 42 (Y): -4.045 -0.487 0.036 1.471 0.363 -0.311 RESID 43 (E): -3.514 0.437 -1.050 -0.982 -0.337 -0.030 RESID 44 (F): -4.729 -0.361 -0.461 -0.224 -1.115 0.237 RESID 45 (L): -2.092 0.592 -1.319 -1.376 1.101 0.370 RESID 46 (Y): -5.025 0.145 -0.592 0.154 -0.620 0.489 RESID 47 (P): ----- -0.269 -0.160 1.178 -1.190 ----- RESID 48 (N): 1.066 -0.038 -0.004 2.011 0.782 -0.382 RESID 49 (G): 5.070 ----- 0.571 0.105 ----- -0.016 RESID 50 (W): 0.914 -0.038 -1.216 0.682 0.051 0.300 RESID 51 (I): -2.475 0.084 0.621 -0.481 0.788 0.169 RESID 52 (G): 0.809 ----- -0.035 1.504 ----- 0.380 RESID 53 (V): -1.849 -0.067 -0.721 0.242 0.199 -0.769 RESID 54 (D): -0.237 0.017 0.743 -0.552 0.054 -0.135 RESID 55 (V): 3.079 -0.179 1.191 0.173 -0.430 -0.135 RESID 56 (K): 2.419 0.096 0.112 0.074 -0.190 0.157 RESID 57 (G): -0.947 ----- 0.142 0.703 ----- -0.196 RESID 58 (A): 0.587 -0.101 0.168 0.917 0.037 -0.093 RESID 59 (S): -0.117 0.165 -1.383 -0.440 0.132 -0.046 RESID 60 (P): ----- -0.071 0.468 0.520 -0.397 ----- RESID 61 (G): 0.396 ----- 0.046 0.764 ----- 0.263 RESID 62 (V): -0.871 0.508 0.144 -0.998 -0.088 0.177 RESID 63 (D): 0.562 0.103 0.995 0.031 1.720 0.800 RESID 64 (V): 0.150 0.060 -0.231 0.900 1.502 0.068 RESID 65 (V): -0.024 0.761 1.079 -0.019 2.389 0.410 RESID 66 (F): -3.092 0.085 0.077 0.138 1.774 -0.023 RESID 67 (R): -5.092 -0.085 -0.604 -0.587 0.232 0.230 RESID 68 (D): -5.212 -0.416 0.840 0.343 1.805 -0.932 RESID 69 (L): -2.480 -0.154 -0.915 -0.456 0.672 0.295 RESID 70 (I): 1.485 0.124 0.820 -1.477 1.534 -0.094 RESID 71 (E): 4.883 -0.135 -0.478 -0.439 -0.170 0.899 RESID 72 (R): -2.373 -0.171 -0.236 -0.343 0.449 -0.785 RESID 73 (D): -1.738 -0.027 -2.628 -1.105 0.389 -0.056 RESID 74 (E): 5.662 0.886 -1.604 -0.399 1.274 -0.254 RESID 75 (N): -0.222 -0.328 -1.170 0.113 -0.760 -0.228 RESID 76 (L): -2.179 0.071 0.107 -1.615 0.249 0.824 RESID 77 (S): -1.671 0.598 -0.149 -1.044 0.702 -0.354 RESID 78 (V): -1.273 0.609 0.342 0.182 0.188 0.075 RESID 79 (I): 0.095 0.098 1.164 -0.348 0.841 1.381 RESID 80 (I): 2.442 0.082 0.784 0.284 -0.584 0.243 RESID 81 (S): 0.873 0.125 0.684 -0.499 -0.680 0.359 RESID 82 (E): 0.228 -0.232 0.156 1.711 -0.699 0.129 RESID 83 (I): 0.435 0.007 -1.042 0.961 1.653 0.316 RESID 84 (P): ----- -0.175 -0.192 0.777 -0.930 ----- RESID 85 (S): -2.463 -0.028 -0.458 -0.160 0.075 -0.201 RESID 86 (D): -0.737 -0.015 -0.070 -1.453 -0.684 0.110 RESID 87 (K): 1.976 -0.080 0.900 -0.387 -2.149 0.162 RESID 88 (T): -1.696 -0.027 -0.392 1.307 -0.348 0.740 RESID 89 (L): -0.306 0.036 -0.176 -0.733 0.784 -0.910 RESID 90 (T): -2.840 0.074 0.656 -1.197 0.004 -0.087 RESID 91 (D): 0.129 0.087 -0.772 -0.398 1.058 -0.319 RESID 92 (L): 1.089 0.243 0.176 -1.705 -1.309 -0.083 RESID 93 (G): 5.309 ----- 1.894 -0.821 ----- 0.325 RESID 94 (T): 1.830 -0.383 -1.634 1.066 -0.433 0.647 RESID 95 (A): -0.659 -0.524 -0.324 0.108 -0.619 -0.007 RESID 96 (T): -4.387 -0.512 -1.378 -0.467 -0.153 0.066 RESID 97 (D): 0.108 -0.214 0.886 0.708 -0.262 -0.607 RESID 98 (V): 1.953 -0.236 0.418 0.439 -0.271 -0.337 RESID 99 (G): 1.026 ----- -0.940 1.850 ----- 0.896 RESID 100 (Y): -0.637 0.149 0.988 0.030 -0.930 0.812 RESID 101 (R): 3.028 0.123 0.268 -0.050 -0.273 0.026 RESID 102 (F): 0.152 0.203 0.680 -1.353 -0.595 0.609 RESID 103 (M): -1.209 0.059 -0.002 -0.380 2.339 0.477 RESID 104 (K): -0.491 0.110 -0.943 -0.502 -0.636 -0.171 RESID 105 (T): -2.134 0.039 0.108 -0.656 0.555 -0.326 RESID 106 (V): 1.755 0.034 0.887 0.024 0.304 -0.514 RESID 107 (N): 1.533 0.125 1.563 0.443 0.008 0.097 RESID 108 (D): 1.337 0.190 0.566 -0.677 -0.618 0.386 RESID 109 (A): 1.303 0.154 -0.288 -1.467 -0.339 -0.062 RESID 110 (S): 1.911 -0.013 -0.953 1.020 0.844 -0.073 RESID 111 (Q): -3.582 0.301 -1.083 -2.971 0.315 0.014 RESID 112 (G): 0.901 ----- -0.908 -0.992 ----- -0.154 RESID 113 (D): -0.385 -0.192 -0.032 0.249 -2.292 0.677 RESID 114 (R): -2.968 0.468 1.519 -0.902 0.998 -0.222 RESID 115 (Q): -2.685 -0.021 -0.110 0.307 -1.831 0.580 RESID 116 (A): 5.408 0.055 -0.019 0.506 0.246 1.363 RESID 117 (E): -0.085 -0.093 -0.491 0.066 0.214 0.427 RESID 118 (L): -1.506 -0.148 0.056 0.603 0.708 -0.110 RESID 119 (I): -0.194 0.140 -0.946 -0.740 0.271 0.739 RESID 120 (N): -0.358 0.160 -0.497 0.515 0.703 0.057 RESID 121 (A): 2.368 0.409 -0.424 -0.161 1.333 -0.182 RESID 122 (E): 0.404 0.180 -0.463 0.479 -0.146 0.495 RESID 123 (A): 1.461 0.130 -0.051 0.500 1.036 0.508 RESID 124 (R): 0.636 0.132 -1.775 -0.277 -0.896 0.162 RESID 125 (D): -1.318 -0.409 0.374 -0.422 1.229 -0.024 RESID 126 (E): 2.231 0.003 -0.552 0.027 -3.229 -0.238 RESID 127 (D): 3.838 -0.040 -1.240 0.296 0.796 -0.014 RESID 128 (G): 3.796 ----- -0.384 -0.094 ----- 0.656 RESID 129 (Q): 3.163 -0.245 -0.530 -0.467 -1.845 -0.490 RESID 130 (V): 6.468 -0.178 0.491 0.939 -0.726 -0.005 RESID 131 (Y): 1.662 0.214 0.691 0.164 0.828 -0.324 RESID 132 (Y): -2.485 0.740 -0.270 -2.041 -0.644 0.007 RESID 133 (T): -1.241 0.870 1.592 -0.720 -0.341 0.092 RESID 134 (L): -0.814 0.531 0.003 -1.042 -0.018 0.872 RESID 135 (E): -2.811 0.973 0.751 -0.922 0.064 0.658 RESID 136 (Y): 2.861 -0.180 -2.308 -0.029 0.536 0.327 RESID 137 (R): -1.873 0.603 -0.465 -1.313 -1.425 0.156 RESID 138 (V): 2.200 -0.432 -0.460 1.699 0.733 0.085 RESID 139 (L): 7.727 -0.143 0.759 0.663 -1.569 0.408 RESID 140 (V): 2.041 -0.046 0.060 1.155 2.756 0.475 RESID 141 (G): -0.164 ----- 0.371 0.849 ----- 0.634 RESID 142 (D): -0.434 -0.137 0.441 0.794 0.213 0.262 RESID 143 (N): -0.569 -0.006 0.393 0.401 0.413 0.267 RESID 144 (V): 1.243 0.060 0.242 1.419 ----- 0.300 RESID 145 (E): 1.315 0.284 0.383 -0.731 1.379 0.431 RESID 146 (R): 0.725 0.604 -1.799 -0.784 1.330 0.116 RESID 147 (H): 7.777 0.241 -0.661 -0.692 0.412 1.180 RESID 148 (D): 0.948 0.996 0.685 -0.632 -0.983 0.542 RESID 149 (L): -2.942 0.345 0.048 0.696 1.893 0.511 RESID 150 (A): -0.614 0.588 0.525 -0.590 -0.260 0.662 RESID 151 (S): -1.422 0.302 0.241 -0.022 0.125 1.248 RESID 152 (V): -2.931 0.244 0.587 -0.764 1.629 0.294 RESID 153 (T): -4.328 -0.146 -1.925 0.007 -2.867 -0.278 RESID 154 (T): -6.710 0.381 0.142 -1.556 0.818 -0.353 RESID 155 (N): -5.633 0.096 0.023 0.847 1.119 0.637 RESID 156 (R): -1.066 0.037 -0.118 -0.078 -0.861 0.221 RESID 157 (G): 1.549 ----- -0.714 0.572 ----- 0.342 RESID 158 (K): -2.455 0.307 -0.490 -0.589 1.332 -0.141 RESID 159 (L): -2.454 0.136 0.288 0.111 0.479 -0.124 RESID 160 (I): 1.367 0.233 -1.379 0.668 -0.568 0.129 RESID 161 (T): -0.689 -0.548 -1.305 0.927 -1.463 0.489 RESID 162 (F): 3.889 -0.001 -0.140 -0.150 -1.175 0.302 RESID 163 (D): -1.057 -0.270 -0.025 0.274 1.247 0.323 RESID 164 (L): 3.917 -0.080 -0.736 -0.178 -1.972 -0.176 RESID 165 (S): -2.983 -0.047 0.377 -0.388 1.793 -0.294 RESID 166 (T): -3.707 0.405 0.443 -1.227 -3.658 0.506 RESID 167 (A): 0.648 0.365 0.752 -1.402 0.737 -0.557 RESID 168 (E): 1.303 0.778 0.989 0.135 -0.277 -0.421 RESID 169 (D): -7.023 0.046 -0.482 -0.659 -0.065 -0.185 RESID 170 (R): -0.305 -0.104 -0.513 -0.670 1.915 -0.518 RESID 171 (W): -0.523 -0.602 -0.783 -0.405 0.061 -0.432 RESID 172 (D): -2.599 -0.542 -0.855 0.331 -0.983 0.479 RESID 173 (T): -1.493 -0.132 0.244 0.167 -0.204 -0.147 RESID 174 (V): -0.040 -0.061 0.974 1.272 2.065 -0.429 RESID 175 (K): 2.287 -0.674 -0.631 0.562 -1.587 0.377 RESID 176 (S): -0.421 -0.356 0.713 1.121 -0.597 0.030 RESID 177 (L): 3.604 0.421 0.606 0.040 -0.169 0.688 RESID 178 (F): 2.159 0.407 -0.414 -2.934 -1.899 2.335 RESID 179 (D): 0.840 -0.088 0.308 0.437 0.876 0.936 RESID 180 (T): 0.526 -0.186 0.068 0.226 0.135 -0.676 RESID 181 (V): 1.411 0.077 2.395 -0.198 0.357 0.514 RESID 182 (A): 3.817 0.702 1.958 2.022 -0.919 1.666 RESID 183 (S): -0.080 -0.336 -2.262 1.163 -0.667 0.072 RESID 184 (S): 0.590 -0.094 -1.805 -0.491 0.042 -0.336 RESID 185 (F): 3.267 0.279 -0.368 -0.301 -1.281 -0.797 RESID 186 (H): 6.888 0.537 -0.571 -0.743 -1.920 -0.218 RESID 187 (V): -4.298 -0.088 0.225 -0.608 -1.273 -0.094 DATA CS_STAT_INFO N RMS: 2.718 ppm Count: 164 Average Difference: -0.039 +/- 2.726 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 183 Average Difference: -0.077 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 0.828 ppm Count: 168 Average Difference: 0.084 +/- 0.827 ppm DATA CS_STAT_INFO CA RMS: 0.893 ppm Count: 168 Average Difference: 0.030 +/- 0.896 ppm DATA CS_STAT_INFO CB RMS: 1.113 ppm Count: 152 Average Difference: -0.011 +/- 1.117 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 164 Average Difference: -0.146 +/- 0.497 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 20 (P): HA 4.472 4.472 4.340 0.132 RESID 20 (P): C 177.006 177.006 178.021 -1.015 RESID 20 (P): CA 63.040 63.040 63.891 -0.851 RESID 20 (P): CB 32.064 32.064 32.079 -0.015 RESID 21 (L): N 122.423 122.423 115.084 7.339 RESID 21 (L): HA 4.341 4.341 4.292 0.049 RESID 21 (L): C 177.928 177.928 177.415 0.513 RESID 21 (L): CA 55.318 55.318 55.313 0.005 RESID 21 (L): CB 42.266 42.266 41.691 0.575 RESID 21 (L): H 8.551 8.551 7.847 0.704 RESID 22 (G): N 109.759 109.759 105.288 4.471 RESID 22 (G): C 174.309 174.309 171.917 2.392 RESID 22 (G): CA 45.230 45.230 44.934 0.296 RESID 22 (G): H 8.423 8.423 7.459 0.964 RESID 23 (S): N 115.538 115.538 112.831 2.707 RESID 23 (S): HA 4.488 4.488 4.855 -0.367 RESID 23 (S): C 174.841 174.841 173.254 1.587 RESID 23 (S): CA 58.329 58.329 57.577 0.752 RESID 23 (S): CB 63.957 63.957 65.851 -1.894 RESID 23 (S): H 8.233 8.233 8.349 -0.116 RESID 24 (C): N 120.699 120.699 121.735 -1.036 RESID 24 (C): HA 4.542 4.542 4.905 -0.363 RESID 24 (C): C 175.079 175.079 173.918 1.161 RESID 24 (C): CA 58.717 58.717 58.522 0.195 RESID 24 (C): CB 27.969 27.969 28.216 -0.247 RESID 24 (C): H 8.493 8.493 8.582 -0.089 RESID 25 (G): N 110.895 110.895 112.848 -1.953 RESID 25 (G): C 174.402 174.402 173.114 1.288 RESID 25 (G): CA 45.478 45.478 45.077 0.401 RESID 25 (G): H 8.449 8.449 8.387 0.062 RESID 26 (G): N 108.733 108.733 107.824 0.909 RESID 26 (G): C 174.113 174.113 174.234 -0.121 RESID 26 (G): CA 45.180 45.180 44.764 0.416 RESID 26 (G): H 8.236 8.236 8.191 0.045 RESID 27 (V): N 118.903 118.903 118.879 0.024 RESID 27 (V): HA 4.124 4.124 4.121 0.003 RESID 27 (V): C 176.630 176.630 176.893 -0.263 RESID 27 (V): CA 62.385 62.385 62.125 0.260 RESID 27 (V): CB 32.521 32.521 33.491 -0.970 RESID 27 (V): H 8.019 8.019 8.138 -0.119 RESID 28 (G): N 112.317 112.317 114.246 -1.929 RESID 28 (G): C 174.378 174.378 175.282 -0.904 RESID 28 (G): CA 45.346 45.346 45.431 -0.085 RESID 28 (G): H 8.483 8.483 8.796 -0.313 RESID 29 (I): N 119.788 119.788 117.364 2.424 RESID 29 (I): HA 4.081 4.081 4.143 -0.062 RESID 29 (I): C 176.168 176.168 175.950 0.218 RESID 29 (I): CA 61.412 61.412 62.438 -1.026 RESID 29 (I): CB 38.557 38.557 38.101 0.456 RESID 29 (I): H 7.948 7.948 8.040 -0.092 RESID 30 (A): N 126.009 126.009 122.148 3.861 RESID 30 (A): HA 4.288 4.288 4.464 -0.176 RESID 30 (A): C 177.504 177.504 175.840 1.664 RESID 30 (A): CA 52.865 52.865 51.227 1.638 RESID 30 (A): CB 18.966 18.966 20.660 -1.694 RESID 30 (A): H 8.247 8.247 7.437 0.810 RESID 31 (S): N 113.949 113.949 114.703 -0.754 RESID 31 (S): HA 4.392 4.392 4.422 -0.030 RESID 31 (S): C 173.644 173.644 173.414 0.230 RESID 31 (S): CA 58.329 58.329 58.339 -0.010 RESID 31 (S): CB 63.609 63.609 63.522 0.087 RESID 31 (S): H 8.045 8.045 8.356 -0.311 RESID 32 (L): N 122.240 122.240 125.889 -3.649 RESID 32 (L): HA 4.545 4.545 4.381 0.164 RESID 32 (L): C 176.001 176.001 176.134 -0.133 RESID 32 (L): CA 53.877 53.877 53.743 0.134 RESID 32 (L): CB 44.245 44.245 43.876 0.369 RESID 32 (L): H 7.749 7.749 8.279 -0.530 RESID 33 (Q): N 120.685 120.685 121.309 -0.624 RESID 33 (Q): HA 4.382 4.382 4.659 -0.277 RESID 33 (Q): C 172.944 172.944 173.160 -0.216 RESID 33 (Q): CA 53.461 53.461 53.736 -0.276 RESID 33 (Q): CB 30.743 30.743 32.093 -1.350 RESID 33 (Q): H 8.780 8.780 8.238 0.542 RESID 34 (R): N 120.341 120.341 121.118 -0.777 RESID 34 (R): HA 4.904 4.904 4.670 0.234 RESID 34 (R): C 175.846 175.846 174.937 0.909 RESID 34 (R): CA 55.701 55.701 55.092 0.610 RESID 34 (R): CB 32.742 32.742 32.826 -0.084 RESID 34 (R): H 8.274 8.274 8.420 -0.146 RESID 35 (Y): N 128.733 128.733 128.071 0.662 RESID 35 (Y): HA 4.558 4.558 4.640 -0.082 RESID 35 (Y): C 173.307 173.307 173.096 0.211 RESID 35 (Y): CA 57.733 57.733 57.567 0.166 RESID 35 (Y): CB 41.583 41.583 41.184 0.399 RESID 35 (Y): H 9.104 9.104 8.418 0.686 RESID 36 (S): N 119.150 119.150 119.781 -0.631 RESID 36 (S): HA 4.786 4.786 4.942 -0.156 RESID 36 (S): C 172.002 172.002 172.453 -0.451 RESID 36 (S): CA 56.341 56.341 56.462 -0.121 RESID 36 (S): CB 65.327 65.327 66.856 -1.529 RESID 36 (S): H 7.398 7.398 7.737 -0.339 RESID 37 (D): N 124.935 124.935 122.747 2.188 RESID 37 (D): HA 4.671 4.671 5.030 -0.359 RESID 37 (D): C 176.089 176.089 176.678 -0.589 RESID 37 (D): CA 52.809 52.809 53.890 -1.081 RESID 37 (D): CB 42.465 42.465 44.498 -2.033 RESID 37 (D): H 8.607 8.607 8.402 0.205 RESID 38 (T): N 117.032 117.032 114.744 2.288 RESID 38 (T): HA 4.316 4.316 3.902 0.414 RESID 38 (T): C 175.794 175.794 175.729 0.065 RESID 38 (T): CA 63.123 63.123 64.446 -1.323 RESID 38 (T): CB 68.905 68.905 69.142 -0.238 RESID 38 (T): H 8.470 8.470 8.489 -0.019 RESID 39 (K): N 124.893 124.893 121.085 3.808 RESID 39 (K): HA 4.189 4.189 4.060 0.129 RESID 39 (K): C 177.678 177.678 177.305 0.373 RESID 39 (K): CA 58.795 58.795 59.196 -0.401 RESID 39 (K): CB 31.668 31.668 31.878 -0.210 RESID 39 (K): H 8.201 8.201 8.208 -0.007 RESID 40 (D): N 118.183 118.183 116.276 1.907 RESID 40 (D): HA 4.821 4.821 4.542 0.279 RESID 40 (D): C 176.752 176.752 177.091 -0.339 RESID 40 (D): CA 54.879 54.879 54.521 0.358 RESID 40 (D): CB 41.869 41.869 40.953 0.916 RESID 40 (D): H 8.480 8.480 8.098 0.382 RESID 41 (G): N 108.978 108.978 108.376 0.602 RESID 41 (G): C 172.396 172.396 173.358 -0.962 RESID 41 (G): CA 47.116 47.116 45.520 1.596 RESID 41 (G): H 7.421 7.421 8.356 -0.935 RESID 42 (Y): N 112.046 112.046 116.334 -4.288 RESID 42 (Y): HA 5.394 5.394 5.876 -0.482 RESID 42 (Y): C 173.028 173.028 172.936 0.092 RESID 42 (Y): CA 55.832 55.832 54.652 1.180 RESID 42 (Y): CB 41.854 41.854 41.682 0.172 RESID 42 (Y): H 7.506 7.506 7.725 -0.219 RESID 43 (E): N 117.470 117.470 120.125 -2.655 RESID 43 (E): HA 5.468 5.468 5.026 0.442 RESID 43 (E): C 173.311 173.311 174.349 -1.038 RESID 43 (E): CA 54.231 54.231 55.113 -0.882 RESID 43 (E): CB 33.625 33.625 34.057 -0.432 RESID 43 (E): H 8.934 8.934 8.979 -0.045 RESID 44 (F): N 112.795 112.795 115.884 -3.089 RESID 44 (F): HA 4.842 4.842 5.152 -0.310 RESID 44 (F): C 172.776 172.776 173.058 -0.282 RESID 44 (F): CA 56.616 56.616 56.518 0.098 RESID 44 (F): CB 40.449 40.449 41.763 -1.314 RESID 44 (F): H 8.532 8.532 8.331 0.201 RESID 45 (L): N 119.784 119.784 121.805 -2.021 RESID 45 (L): HA 5.520 5.520 4.861 0.659 RESID 45 (L): C 174.965 174.965 176.631 -1.666 RESID 45 (L): CA 52.774 52.774 54.240 -1.466 RESID 45 (L): CB 44.650 44.650 42.253 2.397 RESID 45 (L): H 9.241 9.241 8.930 0.311 RESID 46 (Y): N 113.008 113.008 119.276 -6.268 RESID 46 (Y): HA 4.913 4.913 4.776 0.137 RESID 46 (Y): C 171.354 171.354 171.883 -0.529 RESID 46 (Y): CA 54.757 54.757 54.560 0.197 RESID 46 (Y): CB 38.147 38.147 38.704 -0.557 RESID 46 (Y): H 8.951 8.951 8.350 0.601 RESID 47 (P): HA 4.007 4.007 4.100 -0.093 RESID 47 (P): C 176.165 176.165 176.126 0.039 RESID 47 (P): CA 63.318 63.318 62.124 1.194 RESID 47 (P): CB 31.340 31.340 32.622 -1.282 RESID 48 (N): N 119.923 119.923 120.487 -0.564 RESID 48 (N): HA 4.263 4.263 4.415 -0.152 RESID 48 (N): C 176.347 176.347 176.245 0.102 RESID 48 (N): CA 55.201 55.201 53.165 2.036 RESID 48 (N): CB 38.588 38.588 38.382 0.206 RESID 48 (N): H 8.163 8.163 8.192 -0.029 RESID 49 (G): N 111.442 111.442 107.306 4.136 RESID 49 (G): C 174.985 174.985 174.624 0.361 RESID 49 (G): CA 45.392 45.392 45.182 0.210 RESID 49 (G): H 8.702 8.702 8.742 -0.040 RESID 50 (W): N 122.100 122.100 120.759 1.341 RESID 50 (W): HA 5.342 5.342 5.536 -0.194 RESID 50 (W): C 176.370 176.370 177.455 -1.085 RESID 50 (W): CA 57.293 57.293 56.261 1.032 RESID 50 (W): CB 30.104 30.104 30.352 -0.249 RESID 50 (W): H 8.008 8.008 7.726 0.282 RESID 51 (I): N 117.163 117.163 119.184 -2.021 RESID 51 (I): HA 4.955 4.955 4.855 0.100 RESID 51 (I): C 175.549 175.549 174.954 0.595 RESID 51 (I): CA 59.228 59.228 59.673 -0.445 RESID 51 (I): CB 42.089 42.089 41.576 0.513 RESID 51 (I): H 9.249 9.249 8.934 0.315 RESID 52 (G): N 111.812 111.812 110.651 1.161 RESID 52 (G): C 173.956 173.956 173.854 0.102 RESID 52 (G): CA 45.404 45.404 44.147 1.257 RESID 52 (G): H 8.787 8.787 8.379 0.408 RESID 53 (V): N 122.174 122.174 124.158 -1.984 RESID 53 (V): HA 4.144 4.144 4.192 -0.048 RESID 53 (V): C 174.921 174.921 175.233 -0.312 RESID 53 (V): CA 60.657 60.657 60.901 -0.244 RESID 53 (V): CB 34.040 34.040 34.588 -0.548 RESID 53 (V): H 7.763 7.763 8.574 -0.811 RESID 54 (D): N 125.424 125.424 126.766 -1.342 RESID 54 (D): HA 4.589 4.589 4.652 -0.063 RESID 54 (D): C 176.890 176.890 175.716 1.174 RESID 54 (D): CA 54.450 54.450 54.665 -0.215 RESID 54 (D): CB 41.173 41.173 41.349 -0.176 RESID 54 (D): H 8.425 8.425 8.561 -0.136 RESID 55 (V): N 120.335 120.335 118.334 2.001 RESID 55 (V): HA 4.168 4.168 4.295 -0.127 RESID 55 (V): C 176.785 176.785 175.456 1.329 RESID 55 (V): CA 61.919 61.919 61.009 0.910 RESID 55 (V): CB 31.790 31.790 32.350 -0.560 RESID 55 (V): H 8.215 8.215 8.276 -0.061 RESID 56 (K): N 124.881 124.881 123.240 1.641 RESID 56 (K): HA 4.202 4.202 4.332 -0.130 RESID 56 (K): C 177.828 177.828 177.993 -0.165 RESID 56 (K): CA 58.003 58.003 57.110 0.893 RESID 56 (K): CB 31.637 31.637 32.172 -0.535 RESID 56 (K): H 8.331 8.331 8.229 0.102 RESID 57 (G): N 111.152 111.152 111.435 -0.283 RESID 57 (G): C 174.253 174.253 174.098 0.155 RESID 57 (G): CA 45.360 45.360 44.761 0.599 RESID 57 (G): H 8.651 8.651 8.859 -0.208 RESID 58 (A): N 123.085 123.085 122.399 0.686 RESID 58 (A): HA 4.383 4.383 4.433 -0.050 RESID 58 (A): C 177.125 177.125 177.227 -0.102 RESID 58 (A): CA 52.354 52.354 51.261 1.093 RESID 58 (A): CB 19.617 19.617 19.683 -0.066 RESID 58 (A): H 7.839 7.839 7.545 0.294 RESID 59 (S): N 115.088 115.088 115.589 -0.501 RESID 59 (S): HA 4.688 4.688 4.432 0.256 RESID 59 (S): C 171.885 171.885 173.522 -1.637 RESID 59 (S): CA 56.951 56.951 57.842 -0.891 RESID 59 (S): CB 63.123 63.123 62.930 0.193 RESID 59 (S): H 8.186 8.186 8.267 -0.081 RESID 60 (P): HA 4.349 4.349 4.396 -0.047 RESID 60 (P): C 177.660 177.660 177.517 0.143 RESID 60 (P): CA 64.225 64.225 63.719 0.506 RESID 60 (P): CB 31.541 31.541 31.779 -0.238 RESID 61 (G): N 111.997 111.997 111.128 0.869 RESID 61 (G): C 174.070 174.070 174.014 0.056 RESID 61 (G): CA 45.614 45.614 44.962 0.652 RESID 61 (G): H 8.730 8.730 8.625 0.105 RESID 62 (V): N 120.539 120.539 121.979 -1.440 RESID 62 (V): HA 4.277 4.277 3.785 0.492 RESID 62 (V): C 175.277 175.277 175.397 -0.120 RESID 62 (V): CA 62.927 62.927 64.084 -1.157 RESID 62 (V): CB 31.555 31.555 30.763 0.792 RESID 62 (V): H 7.573 7.573 7.470 0.103 RESID 63 (D): N 128.619 128.619 127.874 0.745 RESID 63 (D): HA 4.907 4.907 4.657 0.250 RESID 63 (D): C 176.177 176.177 175.588 0.589 RESID 63 (D): CA 55.855 55.855 55.273 0.582 RESID 63 (D): CB 44.275 44.275 43.334 0.941 RESID 63 (D): H 9.084 9.084 8.185 0.899 RESID 64 (V): N 115.687 115.687 111.354 4.333 RESID 64 (V): HA 4.310 4.310 4.521 -0.211 RESID 64 (V): C 172.853 172.853 173.247 -0.394 RESID 64 (V): CA 61.171 61.171 59.764 1.407 RESID 64 (V): CB 35.908 35.908 34.270 1.637 RESID 64 (V): H 7.314 7.314 7.389 -0.075 RESID 65 (V): N 124.933 124.933 118.867 6.066 RESID 65 (V): HA 5.056 5.056 4.296 0.760 RESID 65 (V): C 175.266 175.266 173.994 1.272 RESID 65 (V): CA 61.082 61.082 61.082 -0.000 RESID 65 (V): CB 36.667 36.667 35.111 1.556 RESID 65 (V): H 8.146 8.146 7.587 0.559 RESID 66 (F): N 122.916 122.916 125.951 -3.035 RESID 66 (F): HA 5.491 5.491 5.273 0.218 RESID 66 (F): C 174.371 174.371 174.176 0.195 RESID 66 (F): CA 56.529 56.529 56.472 0.057 RESID 66 (F): CB 44.159 44.159 42.153 2.006 RESID 66 (F): H 8.469 8.469 8.656 -0.187 RESID 67 (R): N 116.381 116.381 122.280 -5.899 RESID 67 (R): HA 4.505 4.505 4.485 0.020 RESID 67 (R): C 173.455 173.455 173.711 -0.256 RESID 67 (R): CA 53.834 53.834 54.350 -0.516 RESID 67 (R): CB 34.898 34.898 34.535 0.363 RESID 67 (R): H 9.271 9.271 8.801 0.470 RESID 68 (D): N 121.066 121.066 125.367 -4.301 RESID 68 (D): HA 4.051 4.051 4.534 -0.483 RESID 68 (D): C 176.670 176.670 176.427 0.243 RESID 68 (D): CA 54.616 54.616 52.861 1.755 RESID 68 (D): CB 42.901 42.901 41.547 1.353 RESID 68 (D): H 7.165 7.165 8.428 -1.263 RESID 69 (L): N 124.078 124.078 125.402 -1.324 RESID 69 (L): HA 4.025 4.025 4.080 -0.055 RESID 69 (L): C 177.463 177.463 178.120 -0.657 RESID 69 (L): CA 57.408 57.408 57.255 0.152 RESID 69 (L): CB 43.149 43.149 42.116 1.033 RESID 69 (L): H 8.314 8.314 8.197 0.117 RESID 70 (I): N 118.341 118.341 116.917 1.424 RESID 70 (I): HA 4.073 4.073 3.927 0.146 RESID 70 (I): C 177.093 177.093 176.410 0.683 RESID 70 (I): CA 61.858 61.858 63.766 -1.908 RESID 70 (I): CB 38.620 38.620 38.693 -0.073 RESID 70 (I): H 8.178 8.178 7.662 0.516 RESID 71 (E): N 122.254 122.254 116.640 5.614 RESID 71 (E): HA 4.384 4.384 4.535 -0.151 RESID 71 (E): C 176.084 176.084 175.238 0.846 RESID 71 (E): CA 54.808 54.808 55.187 -0.379 RESID 71 (E): CB 28.758 28.758 31.052 -2.294 RESID 71 (E): H 8.974 8.974 8.324 0.650 RESID 72 (R): N 121.414 121.414 123.176 -1.762 RESID 72 (R): HA 3.982 3.982 4.196 -0.214 RESID 72 (R): C 176.478 176.478 176.476 0.002 RESID 72 (R): CA 58.240 58.240 57.932 0.308 RESID 72 (R): CB 29.964 29.964 30.684 -0.720 RESID 72 (R): H 8.052 8.052 8.450 -0.398 RESID 73 (D): N 117.425 117.425 119.420 -1.995 RESID 73 (D): HA 4.451 4.451 4.550 -0.099 RESID 73 (D): C 173.783 173.783 176.176 -2.393 RESID 73 (D): CA 55.074 55.074 56.208 -1.134 RESID 73 (D): CB 40.742 40.742 40.487 0.255 RESID 73 (D): H 8.455 8.455 8.351 0.104 RESID 74 (E): N 124.050 124.050 119.627 4.423 RESID 74 (E): HA 5.499 5.499 4.625 0.874 RESID 74 (E): C 174.110 174.110 175.072 -0.962 RESID 74 (E): CA 56.478 56.478 55.848 0.630 RESID 74 (E): CB 32.446 32.446 30.323 2.123 RESID 74 (E): H 7.773 7.773 8.140 -0.367 RESID 75 (N): N 119.794 119.794 123.663 -3.869 RESID 75 (N): HA 4.763 4.763 4.900 -0.137 RESID 75 (N): C 171.893 171.893 173.145 -1.252 RESID 75 (N): CA 52.963 52.963 52.407 0.556 RESID 75 (N): CB 42.369 42.369 42.052 0.317 RESID 75 (N): H 8.891 8.891 8.463 0.428 RESID 76 (L): N 116.438 116.438 121.968 -5.530 RESID 76 (L): HA 5.341 5.341 4.953 0.388 RESID 76 (L): C 174.630 174.630 174.839 -0.209 RESID 76 (L): CA 52.828 52.828 53.297 -0.469 RESID 76 (L): CB 45.879 45.879 45.550 0.329 RESID 76 (L): H 9.166 9.166 8.184 0.982 RESID 77 (S): N 114.543 114.543 119.778 -5.235 RESID 77 (S): HA 5.432 5.432 4.817 0.615 RESID 77 (S): C 172.602 172.602 172.183 0.419 RESID 77 (S): CA 56.593 56.593 57.227 -0.634 RESID 77 (S): CB 66.720 66.720 65.473 1.247 RESID 77 (S): H 8.352 8.352 8.432 -0.080 RESID 78 (V): N 122.017 122.017 125.016 -2.999 RESID 78 (V): HA 4.969 4.969 4.307 0.662 RESID 78 (V): C 174.861 174.861 174.257 0.604 RESID 78 (V): CA 61.184 61.184 61.012 0.172 RESID 78 (V): CB 33.312 33.312 34.640 -1.328 RESID 78 (V): H 8.306 8.306 8.091 0.215 RESID 79 (I): N 128.458 128.458 127.105 1.353 RESID 79 (I): HA 4.721 4.721 4.537 0.184 RESID 79 (I): C 175.639 175.639 174.255 1.384 RESID 79 (I): CA 60.244 60.244 60.438 -0.194 RESID 79 (I): CB 41.286 41.286 40.418 0.868 RESID 79 (I): H 9.193 9.193 7.957 1.236 RESID 80 (I): N 129.957 129.957 127.578 2.379 RESID 80 (I): HA 5.042 5.042 5.059 -0.017 RESID 80 (I): C 175.727 175.727 175.130 0.597 RESID 80 (I): CA 60.158 60.158 58.089 2.070 RESID 80 (I): CB 39.777 39.777 38.830 0.947 RESID 80 (I): H 9.140 9.140 8.487 0.653 RESID 81 (S): N 122.084 122.084 120.554 1.530 RESID 81 (S): HA 4.878 4.878 4.786 0.092 RESID 81 (S): C 172.933 172.933 172.121 0.812 RESID 81 (S): CA 56.689 56.689 57.083 -0.394 RESID 81 (S): CB 65.862 65.862 66.740 -0.878 RESID 81 (S): H 9.079 9.079 8.853 0.226 RESID 82 (E): N 121.983 121.983 120.593 1.390 RESID 82 (E): HA 4.592 4.592 4.772 -0.180 RESID 82 (E): C 176.501 176.501 176.140 0.361 RESID 82 (E): CA 56.841 56.841 55.055 1.786 RESID 82 (E): CB 30.510 30.510 31.535 -1.025 RESID 82 (E): H 8.664 8.664 8.428 0.235 RESID 83 (I): N 121.194 121.194 119.532 1.662 RESID 83 (I): HA 4.577 4.577 4.590 -0.013 RESID 83 (I): C 173.233 173.233 174.366 -1.133 RESID 83 (I): CA 58.798 58.798 58.524 0.274 RESID 83 (I): CB 39.488 39.488 37.471 2.017 RESID 83 (I): H 8.271 8.271 8.041 0.230 RESID 84 (P): HA 4.451 4.451 4.465 -0.014 RESID 84 (P): C 177.697 177.697 176.472 1.225 RESID 84 (P): CA 63.197 63.197 63.300 -0.103 RESID 84 (P): CB 32.065 32.065 32.574 -0.509 RESID 85 (S): N 116.018 116.018 115.983 0.035 RESID 85 (S): HA 4.149 4.149 4.241 -0.092 RESID 85 (S): C 174.387 174.387 175.058 -0.671 RESID 85 (S): CA 60.348 60.348 60.125 0.223 RESID 85 (S): CB 63.402 63.402 63.437 -0.035 RESID 85 (S): H 8.465 8.465 8.421 0.044 RESID 86 (D): N 118.568 118.568 119.246 -0.678 RESID 86 (D): HA 4.558 4.558 4.714 -0.156 RESID 86 (D): C 175.732 175.732 175.495 0.237 RESID 86 (D): CA 53.810 53.810 54.300 -0.490 RESID 86 (D): CB 40.218 40.218 41.408 -1.190 RESID 86 (D): H 8.531 8.531 8.161 0.370 RESID 87 (K): N 119.225 119.225 117.953 1.272 RESID 87 (K): HA 4.682 4.682 4.570 0.112 RESID 87 (K): C 175.814 175.814 175.202 0.612 RESID 87 (K): CA 54.861 54.861 55.121 -0.260 RESID 87 (K): CB 33.706 33.706 35.624 -1.918 RESID 87 (K): H 7.653 7.653 7.525 0.128 RESID 88 (T): N 113.175 113.175 113.650 -0.475 RESID 88 (T): HA 4.529 4.529 4.574 -0.045 RESID 88 (T): C 175.278 175.278 175.494 -0.216 RESID 88 (T): CA 60.699 60.699 59.792 0.907 RESID 88 (T): CB 70.710 70.710 71.356 -0.646 RESID 88 (T): H 8.608 8.608 8.225 0.383 RESID 89 (L): N 121.978 121.978 122.861 -0.883 RESID 89 (L): HA 3.937 3.937 3.956 -0.019 RESID 89 (L): C 177.698 177.698 177.680 0.018 RESID 89 (L): CA 57.764 57.764 58.669 -0.905 RESID 89 (L): CB 42.495 42.495 41.769 0.726 RESID 89 (L): H 7.998 7.998 8.848 -0.850 RESID 90 (T): N 106.680 106.680 110.341 -3.661 RESID 90 (T): HA 4.221 4.221 4.088 0.133 RESID 90 (T): C 176.248 176.248 175.966 0.282 RESID 90 (T): CA 63.648 63.648 65.027 -1.379 RESID 90 (T): CB 68.620 68.620 68.487 0.133 RESID 90 (T): H 7.798 7.798 7.842 -0.044 RESID 91 (D): N 120.626 120.626 119.848 0.778 RESID 91 (D): HA 4.610 4.610 4.529 0.081 RESID 91 (D): C 177.133 177.133 177.880 -0.747 RESID 91 (D): CA 55.601 55.601 55.656 -0.055 RESID 91 (D): CB 41.673 41.673 40.737 0.936 RESID 91 (D): H 7.805 7.805 8.116 -0.311 RESID 92 (L): N 120.238 120.238 119.639 0.599 RESID 92 (L): HA 4.221 4.221 4.060 0.161 RESID 92 (L): C 176.907 176.907 176.429 0.478 RESID 92 (L): CA 55.643 55.643 56.580 -0.937 RESID 92 (L): CB 41.324 41.324 42.840 -1.516 RESID 92 (L): H 8.182 8.182 8.227 -0.045 RESID 93 (G): N 105.772 105.772 100.452 5.320 RESID 93 (G): C 173.853 173.853 172.311 1.542 RESID 93 (G): CA 44.028 44.028 44.904 -0.876 RESID 93 (G): H 7.713 7.713 7.397 0.316 RESID 94 (T): N 111.354 111.354 110.127 1.227 RESID 94 (T): HA 4.426 4.426 4.740 -0.314 RESID 94 (T): C 174.396 174.396 175.975 -1.579 RESID 94 (T): CA 61.220 61.220 60.668 0.552 RESID 94 (T): CB 71.400 71.400 71.796 -0.396 RESID 94 (T): H 8.842 8.842 8.247 0.595 RESID 95 (A): N 122.586 122.586 123.707 -1.121 RESID 95 (A): HA 3.326 3.326 3.942 -0.616 RESID 95 (A): C 179.120 179.120 179.178 -0.058 RESID 95 (A): CA 55.624 55.624 55.498 0.126 RESID 95 (A): CB 16.979 16.979 18.052 -1.073 RESID 95 (A): H 8.861 8.861 8.846 0.015 RESID 96 (T): N 110.298 110.298 114.605 -4.307 RESID 96 (T): HA 3.479 3.479 3.977 -0.498 RESID 96 (T): C 175.297 175.297 176.578 -1.281 RESID 96 (T): CA 66.314 66.314 66.312 0.002 RESID 96 (T): CB 68.335 68.335 68.468 -0.133 RESID 96 (T): H 7.757 7.757 7.766 -0.009 RESID 97 (D): N 122.829 122.829 122.596 0.233 RESID 97 (D): HA 4.412 4.412 4.614 -0.202 RESID 97 (D): C 179.693 179.693 178.737 0.956 RESID 97 (D): CA 57.994 57.994 57.340 0.654 RESID 97 (D): CB 40.531 40.531 40.752 -0.222 RESID 97 (D): H 7.448 7.448 8.060 -0.612 RESID 98 (V): N 121.175 121.175 119.544 1.631 RESID 98 (V): HA 3.482 3.482 3.800 -0.318 RESID 98 (V): C 178.667 178.667 178.381 0.286 RESID 98 (V): CA 66.557 66.557 66.508 0.049 RESID 98 (V): CB 31.508 31.508 31.546 -0.038 RESID 98 (V): H 8.390 8.390 8.729 -0.339 RESID 99 (G): N 108.920 108.920 108.036 0.884 RESID 99 (G): C 175.133 175.133 176.171 -1.038 RESID 99 (G): CA 49.050 49.050 47.430 1.620 RESID 99 (G): H 8.630 8.630 7.870 0.760 RESID 100 (Y): N 121.598 121.598 122.019 -0.421 RESID 100 (Y): HA 4.328 4.328 4.303 0.025 RESID 100 (Y): C 179.383 179.383 178.390 0.993 RESID 100 (Y): CA 61.739 61.739 61.383 0.356 RESID 100 (Y): CB 37.099 37.099 38.157 -1.058 RESID 100 (Y): H 8.880 8.880 7.837 1.043 RESID 101 (R): N 121.436 121.436 119.470 1.966 RESID 101 (R): HA 4.087 4.087 3.979 0.108 RESID 101 (R): C 178.906 178.906 178.732 0.174 RESID 101 (R): CA 59.547 59.547 59.804 -0.257 RESID 101 (R): CB 29.623 29.623 30.030 -0.407 RESID 101 (R): H 8.102 8.102 8.158 -0.056 RESID 102 (F): N 121.581 121.581 121.861 -0.280 RESID 102 (F): HA 4.387 4.387 4.231 0.157 RESID 102 (F): C 177.731 177.731 176.869 0.862 RESID 102 (F): CA 60.006 60.006 61.242 -1.236 RESID 102 (F): CB 38.241 38.241 39.051 -0.810 RESID 102 (F): H 8.511 8.511 8.409 0.102 RESID 103 (M): N 117.909 117.909 118.233 -0.324 RESID 103 (M): HA 3.850 3.850 3.820 0.030 RESID 103 (M): C 178.063 178.063 178.285 -0.222 RESID 103 (M): CA 57.352 57.352 57.569 -0.217 RESID 103 (M): CB 33.654 33.654 31.091 2.563 RESID 103 (M): H 8.350 8.350 7.704 0.646 RESID 104 (K): N 118.874 118.874 120.232 -1.358 RESID 104 (K): HA 4.004 4.004 3.995 0.009 RESID 104 (K): C 177.910 177.910 179.093 -1.183 RESID 104 (K): CA 59.448 59.448 59.488 -0.040 RESID 104 (K): CB 31.685 31.685 32.057 -0.372 RESID 104 (K): H 7.578 7.578 7.801 -0.223 RESID 105 (T): N 114.567 114.567 116.218 -1.651 RESID 105 (T): HA 3.949 3.949 3.950 -0.001 RESID 105 (T): C 176.912 176.912 176.529 0.383 RESID 105 (T): CA 66.108 66.108 66.726 -0.618 RESID 105 (T): CB 68.909 68.909 68.513 0.396 RESID 105 (T): H 7.667 7.667 7.728 -0.061 RESID 106 (V): N 122.160 122.160 120.324 1.836 RESID 106 (V): HA 3.491 3.491 3.435 0.056 RESID 106 (V): C 178.950 178.950 178.203 0.747 RESID 106 (V): CA 65.824 65.824 65.680 0.144 RESID 106 (V): CB 31.509 31.509 30.766 0.743 RESID 106 (V): H 7.600 7.600 8.142 -0.542 RESID 107 (N): N 120.741 120.741 118.949 1.792 RESID 107 (N): HA 4.490 4.490 4.345 0.145 RESID 107 (N): C 178.483 178.483 176.964 1.519 RESID 107 (N): CA 55.942 55.942 55.753 0.189 RESID 107 (N): CB 37.890 37.890 37.629 0.261 RESID 107 (N): H 8.501 8.501 8.450 0.051 RESID 108 (D): N 121.211 121.211 120.012 1.199 RESID 108 (D): HA 4.480 4.480 4.322 0.158 RESID 108 (D): C 177.598 177.598 177.002 0.596 RESID 108 (D): CA 56.367 56.367 56.904 -0.537 RESID 108 (D): CB 40.242 40.242 40.584 -0.342 RESID 108 (D): H 8.824 8.824 8.258 0.566 RESID 109 (A): N 121.181 121.181 120.480 0.701 RESID 109 (A): HA 4.392 4.392 4.131 0.261 RESID 109 (A): C 177.936 177.936 178.042 -0.106 RESID 109 (A): CA 52.692 52.692 54.075 -1.383 RESID 109 (A): CB 18.889 18.889 19.157 -0.268 RESID 109 (A): H 7.507 7.507 7.443 0.064 RESID 110 (S): N 113.785 113.785 112.710 1.075 RESID 110 (S): HA 4.537 4.537 4.669 -0.132 RESID 110 (S): C 174.252 174.252 175.229 -0.977 RESID 110 (S): CA 58.565 58.565 57.932 0.633 RESID 110 (S): CB 64.795 64.795 63.615 1.180 RESID 110 (S): H 7.611 7.611 7.598 0.013 RESID 111 (Q): N 119.994 119.994 121.610 -1.616 RESID 111 (Q): HA 4.423 4.423 4.182 0.241 RESID 111 (Q): C 176.441 176.441 177.414 -0.973 RESID 111 (Q): CA 55.792 55.792 58.030 -2.238 RESID 111 (Q): CB 28.843 28.843 28.198 0.645 RESID 111 (Q): H 8.414 8.414 8.323 0.091 RESID 112 (G): N 107.948 107.948 109.097 -1.149 RESID 112 (G): C 174.406 174.406 174.826 -0.420 RESID 112 (G): CA 45.942 45.942 46.599 -0.657 RESID 112 (G): H 8.467 8.467 8.454 0.013 RESID 113 (D): N 119.500 119.500 119.223 0.277 RESID 113 (D): HA 4.556 4.556 4.615 -0.059 RESID 113 (D): C 175.438 175.438 175.897 -0.459 RESID 113 (D): CA 54.680 54.680 54.520 0.160 RESID 113 (D): CB 40.194 40.194 41.662 -1.468 RESID 113 (D): H 8.423 8.423 7.871 0.552 RESID 114 (R): N 118.992 118.992 121.718 -2.726 RESID 114 (R): HA 5.061 5.061 4.546 0.515 RESID 114 (R): C 175.699 175.699 174.277 1.422 RESID 114 (R): CA 55.043 55.043 56.032 -0.989 RESID 114 (R): CB 32.640 32.640 31.272 1.368 RESID 114 (R): H 7.507 7.507 7.635 -0.128 RESID 115 (Q): N 121.149 121.149 124.193 -3.044 RESID 115 (Q): HA 4.669 4.669 4.663 0.006 RESID 115 (Q): C 173.696 173.696 173.853 -0.157 RESID 115 (Q): CA 54.557 54.557 54.277 0.280 RESID 115 (Q): CB 32.073 32.073 33.534 -1.461 RESID 115 (Q): H 8.814 8.814 8.290 0.524 RESID 116 (A): N 129.789 129.789 125.955 3.834 RESID 116 (A): HA 5.316 5.316 5.164 0.152 RESID 116 (A): C 176.503 176.503 176.539 -0.036 RESID 116 (A): CA 50.814 50.814 50.332 0.482 RESID 116 (A): CB 21.042 21.042 20.587 0.455 RESID 116 (A): H 9.836 9.836 8.528 1.308 RESID 117 (E): N 122.780 122.780 123.017 -0.237 RESID 117 (E): HA 4.603 4.603 4.669 -0.066 RESID 117 (E): C 174.361 174.361 174.921 -0.560 RESID 117 (E): CA 54.320 54.320 54.297 0.023 RESID 117 (E): CB 33.312 33.312 32.958 0.354 RESID 117 (E): H 9.252 9.252 8.513 0.739 RESID 118 (L): N 127.043 127.043 128.327 -1.284 RESID 118 (L): HA 4.307 4.307 4.431 -0.124 RESID 118 (L): C 176.338 176.338 176.810 -0.472 RESID 118 (L): CA 55.522 55.522 54.767 0.755 RESID 118 (L): CB 42.641 42.641 41.806 0.835 RESID 118 (L): H 8.765 8.765 8.874 -0.109 RESID 119 (I): N 128.101 128.101 127.256 0.845 RESID 119 (I): HA 4.096 4.096 3.917 0.179 RESID 119 (I): C 175.634 175.634 176.503 -0.869 RESID 119 (I): CA 62.403 62.403 63.426 -1.023 RESID 119 (I): CB 39.058 39.058 38.583 0.475 RESID 119 (I): H 9.244 9.244 8.518 0.727 RESID 120 (N): N 114.715 114.715 113.933 0.782 RESID 120 (N): HA 4.955 4.955 4.758 0.197 RESID 120 (N): C 172.326 172.326 172.794 -0.468 RESID 120 (N): CA 53.373 53.373 52.961 0.412 RESID 120 (N): CB 42.887 42.887 41.139 1.748 RESID 120 (N): H 7.989 7.989 7.861 0.128 RESID 121 (A): N 125.011 125.011 121.874 3.137 RESID 121 (A): HA 5.457 5.457 5.213 0.244 RESID 121 (A): C 175.068 175.068 175.187 -0.119 RESID 121 (A): CA 51.359 51.359 51.258 0.101 RESID 121 (A): CB 22.409 22.409 21.873 0.536 RESID 121 (A): H 8.182 8.182 8.343 -0.161 RESID 122 (E): N 121.148 121.148 119.682 1.466 RESID 122 (E): HA 4.695 4.695 4.602 0.093 RESID 122 (E): C 173.666 173.666 173.945 -0.279 RESID 122 (E): CA 55.093 55.093 55.074 0.019 RESID 122 (E): CB 34.510 34.510 34.321 0.189 RESID 122 (E): H 8.817 8.817 8.773 0.044 RESID 123 (A): N 124.441 124.441 123.409 1.032 RESID 123 (A): HA 5.527 5.527 5.484 0.043 RESID 123 (A): C 176.479 176.479 176.608 -0.129 RESID 123 (A): CA 51.131 51.131 50.755 0.376 RESID 123 (A): CB 22.851 22.851 21.838 1.013 RESID 123 (A): H 8.860 8.860 8.401 0.459 RESID 124 (R): N 120.892 120.892 120.668 0.224 RESID 124 (R): HA 4.823 4.823 4.706 0.117 RESID 124 (R): C 172.820 172.820 174.503 -1.683 RESID 124 (R): CA 54.772 54.772 55.209 -0.437 RESID 124 (R): CB 33.270 33.270 33.847 -0.577 RESID 124 (R): H 9.209 9.209 8.971 0.238 RESID 125 (D): N 122.706 122.706 124.222 -1.516 RESID 125 (D): HA 5.239 5.239 5.646 -0.407 RESID 125 (D): C 176.097 176.097 175.702 0.395 RESID 125 (D): CA 52.944 52.944 53.028 -0.084 RESID 125 (D): CB 43.138 43.138 41.893 1.245 RESID 125 (D): H 8.633 8.633 8.709 -0.076 RESID 126 (E): N 126.120 126.120 125.488 0.632 RESID 126 (E): HA 4.705 4.705 4.667 0.038 RESID 126 (E): C 175.768 175.768 176.164 -0.396 RESID 126 (E): CA 55.017 55.017 55.433 -0.416 RESID 126 (E): CB 30.424 30.424 33.627 -3.203 RESID 126 (E): H 9.152 9.152 9.316 -0.164 RESID 127 (D): N 126.277 126.277 123.673 2.604 RESID 127 (D): HA 4.354 4.354 4.387 -0.033 RESID 127 (D): C 175.414 175.414 176.512 -1.098 RESID 127 (D): CA 55.390 55.390 54.994 0.396 RESID 127 (D): CB 40.242 40.242 40.060 0.182 RESID 127 (D): H 9.067 9.067 9.211 -0.144 RESID 128 (G): N 106.859 106.859 103.644 3.215 RESID 128 (G): C 173.761 173.761 174.340 -0.579 RESID 128 (G): CA 45.242 45.242 45.227 0.015 RESID 128 (G): H 9.008 9.008 8.732 0.276 RESID 129 (Q): N 123.033 123.033 119.800 3.233 RESID 129 (Q): HA 4.383 4.383 4.603 -0.220 RESID 129 (Q): C 173.901 173.901 174.308 -0.407 RESID 129 (Q): CA 53.936 53.936 54.224 -0.288 RESID 129 (Q): CB 29.183 29.183 31.046 -1.863 RESID 129 (Q): H 7.825 7.825 8.339 -0.514 RESID 130 (V): N 128.263 128.263 121.506 6.757 RESID 130 (V): HA 4.872 4.872 4.842 0.030 RESID 130 (V): C 175.591 175.591 174.908 0.683 RESID 130 (V): CA 62.103 62.103 61.076 1.027 RESID 130 (V): CB 32.373 32.373 32.962 -0.589 RESID 130 (V): H 8.330 8.330 8.265 0.065 RESID 131 (Y): N 126.702 126.702 124.959 1.743 RESID 131 (Y): HA 5.050 5.050 4.868 0.182 RESID 131 (Y): C 175.477 175.477 174.928 0.549 RESID 131 (Y): CA 56.423 56.423 56.222 0.201 RESID 131 (Y): CB 41.489 41.489 40.581 0.908 RESID 131 (Y): H 9.136 9.136 9.388 -0.252 RESID 132 (Y): N 121.626 121.626 124.122 -2.496 RESID 132 (Y): HA 5.830 5.830 5.152 0.678 RESID 132 (Y): C 175.368 175.368 175.667 -0.299 RESID 132 (Y): CA 54.068 54.068 55.843 -1.775 RESID 132 (Y): CB 39.317 39.317 39.932 -0.615 RESID 132 (Y): H 9.577 9.577 9.551 0.026 RESID 133 (T): N 120.018 120.018 121.946 -1.928 RESID 133 (T): HA 5.486 5.486 4.600 0.886 RESID 133 (T): C 174.327 174.327 172.991 1.336 RESID 133 (T): CA 61.648 61.648 62.282 -0.634 RESID 133 (T): CB 69.622 69.622 69.921 -0.299 RESID 133 (T): H 9.351 9.351 9.371 -0.020 RESID 134 (L): N 127.249 127.249 128.394 -1.145 RESID 134 (L): HA 5.295 5.295 4.743 0.552 RESID 134 (L): C 174.347 174.347 174.466 -0.119 RESID 134 (L): CA 52.628 52.628 54.299 -1.671 RESID 134 (L): CB 44.535 44.535 44.958 -0.423 RESID 134 (L): H 10.010 10.010 9.470 0.540 RESID 135 (E): N 124.969 124.969 125.281 -0.312 RESID 135 (E): HA 5.578 5.578 4.781 0.797 RESID 135 (E): C 175.635 175.635 174.746 0.889 RESID 135 (E): CA 54.139 54.139 54.911 -0.772 RESID 135 (E): CB 32.163 32.163 32.724 -0.561 RESID 135 (E): H 9.109 9.109 8.831 0.278 RESID 136 (Y): N 125.868 125.868 122.828 3.040 RESID 136 (Y): HA 5.275 5.275 5.580 -0.305 RESID 136 (Y): C 170.317 170.317 172.660 -2.343 RESID 136 (Y): CA 56.011 56.011 56.155 -0.144 RESID 136 (Y): CB 42.516 42.516 42.112 0.404 RESID 136 (Y): H 8.973 8.973 8.653 0.320 RESID 137 (R): N 115.256 115.256 117.485 -2.229 RESID 137 (R): HA 5.077 5.077 4.437 0.640 RESID 137 (R): C 173.643 173.643 174.251 -0.608 RESID 137 (R): CA 53.123 53.123 54.534 -1.411 RESID 137 (R): CB 33.185 33.185 34.461 -1.276 RESID 137 (R): H 8.920 8.920 8.711 0.209 RESID 138 (V): N 119.767 119.767 117.593 2.174 RESID 138 (V): HA 4.786 4.786 5.056 -0.270 RESID 138 (V): C 174.355 174.355 174.191 0.164 RESID 138 (V): CA 61.783 61.783 59.802 1.981 RESID 138 (V): CB 34.162 34.162 33.464 0.698 RESID 138 (V): H 8.430 8.430 8.329 0.101 RESID 139 (L): N 129.915 129.915 123.107 6.808 RESID 139 (L): HA 5.085 5.085 5.033 0.052 RESID 139 (L): C 176.376 176.376 174.662 1.714 RESID 139 (L): CA 54.659 54.659 54.045 0.614 RESID 139 (L): CB 44.122 44.122 44.884 -0.762 RESID 139 (L): H 9.333 9.333 8.517 0.816 RESID 140 (V): N 120.956 120.956 121.971 -1.015 RESID 140 (V): HA 4.375 4.375 4.522 -0.147 RESID 140 (V): C 177.264 177.264 177.271 -0.007 RESID 140 (V): CA 61.468 61.468 60.361 1.107 RESID 140 (V): CB 32.874 32.874 33.100 -0.226 RESID 140 (V): H 8.655 8.655 7.869 0.786 RESID 141 (G): N 119.059 119.059 118.307 0.752 RESID 141 (G): C 174.482 174.482 174.292 0.190 RESID 141 (G): CA 47.168 47.168 46.545 0.623 RESID 141 (G): H 8.940 8.940 8.485 0.455 RESID 142 (D): N 124.652 124.652 125.246 -0.594 RESID 142 (D): HA 4.634 4.634 4.770 -0.136 RESID 142 (D): C 175.588 175.588 175.166 0.422 RESID 142 (D): CA 54.390 54.390 53.661 0.729 RESID 142 (D): CB 41.264 41.264 40.951 0.313 RESID 142 (D): H 8.722 8.722 8.493 0.229 RESID 143 (N): N 118.203 118.203 117.997 0.206 RESID 143 (N): HA 4.927 4.927 4.929 -0.002 RESID 143 (N): C 174.095 174.095 173.233 0.862 RESID 143 (N): CA 52.406 52.406 52.604 -0.198 RESID 143 (N): CB 41.063 41.063 41.883 -0.820 RESID 143 (N): H 8.023 8.023 7.849 0.174 RESID 144 (V): N 123.424 123.424 119.888 3.536 RESID 144 (V): HA 4.080 4.080 3.937 0.143 RESID 144 (V): C 175.767 175.767 175.281 0.486 RESID 144 (V): CA 63.309 63.309 62.543 0.766 RESID 144 (V): H 8.857 8.857 8.405 0.452 RESID 145 (E): N 130.709 130.709 128.925 1.784 RESID 145 (E): HA 4.405 4.405 4.170 0.235 RESID 145 (E): C 176.522 176.522 176.236 0.286 RESID 145 (E): CA 57.964 57.964 58.043 -0.079 RESID 145 (E): CB 32.355 32.355 31.260 1.095 RESID 145 (E): H 9.487 9.487 8.760 0.727 RESID 146 (R): N 113.222 113.222 112.789 0.433 RESID 146 (R): HA 5.061 5.061 4.377 0.684 RESID 146 (R): C 172.055 172.055 173.521 -1.466 RESID 146 (R): CA 54.381 54.381 55.172 -0.791 RESID 146 (R): CB 32.991 32.991 31.461 1.530 RESID 146 (R): H 7.657 7.657 7.479 0.178 RESID 147 (H): N 125.158 125.158 117.150 8.008 RESID 147 (H): HA 4.632 4.632 4.421 0.211 RESID 147 (H): C 172.407 172.407 173.109 -0.702 RESID 147 (H): CA 54.196 54.196 55.705 -1.509 RESID 147 (H): CB 31.936 31.936 31.089 0.847 RESID 147 (H): H 9.295 9.295 8.443 0.852 RESID 148 (D): N 122.383 122.383 120.780 1.603 RESID 148 (D): HA 6.127 6.127 4.831 1.296 RESID 148 (D): C 174.350 174.350 173.544 0.806 RESID 148 (D): CA 51.947 51.947 52.817 -0.870 RESID 148 (D): CB 42.968 42.968 44.182 -1.214 RESID 148 (D): H 8.879 8.879 8.283 0.596 RESID 149 (L): N 121.444 121.444 123.985 -2.541 RESID 149 (L): HA 5.289 5.289 5.021 0.268 RESID 149 (L): C 174.289 174.289 174.231 0.058 RESID 149 (L): CA 53.858 53.858 53.193 0.665 RESID 149 (L): CB 47.868 47.868 46.187 1.681 RESID 149 (L): H 8.916 8.916 8.060 0.856 RESID 150 (A): N 128.498 128.498 127.284 1.214 RESID 150 (A): HA 6.030 6.030 5.588 0.442 RESID 150 (A): C 176.044 176.044 175.141 0.903 RESID 150 (A): CA 49.401 49.401 50.305 -0.904 RESID 150 (A): CB 21.823 21.823 22.982 -1.159 RESID 150 (A): H 9.920 9.920 9.321 0.599 RESID 151 (S): N 116.937 116.937 116.311 0.626 RESID 151 (S): HA 5.812 5.812 5.637 0.175 RESID 151 (S): C 173.367 173.367 173.170 0.197 RESID 151 (S): CA 56.394 56.394 55.940 0.454 RESID 151 (S): CB 65.448 65.448 65.276 0.172 RESID 151 (S): H 9.360 9.360 8.710 0.650 RESID 152 (V): N 126.011 126.011 127.480 -1.469 RESID 152 (V): HA 5.409 5.409 4.720 0.689 RESID 152 (V): C 175.735 175.735 174.659 1.076 RESID 152 (V): CA 60.163 60.163 61.331 -1.168 RESID 152 (V): CB 35.920 35.920 34.351 1.569 RESID 152 (V): H 9.558 9.558 9.189 0.369 RESID 153 (T): N 118.998 118.998 123.315 -4.317 RESID 153 (T): HA 4.723 4.723 4.933 -0.210 RESID 153 (T): C 171.746 171.746 173.288 -1.542 RESID 153 (T): CA 61.221 61.221 61.123 0.098 RESID 153 (T): CB 69.300 69.300 72.516 -3.216 RESID 153 (T): H 8.960 8.960 9.347 -0.387 RESID 154 (T): N 109.883 109.883 115.863 -5.980 RESID 154 (T): HA 5.636 5.636 5.346 0.290 RESID 154 (T): C 173.904 173.904 173.783 0.121 RESID 154 (T): CA 58.391 58.391 59.523 -1.132 RESID 154 (T): CB 71.387 71.387 70.555 0.832 RESID 154 (T): H 7.940 7.940 8.407 -0.467 RESID 155 (N): N 115.138 115.138 120.766 -5.628 RESID 155 (N): HA 4.906 4.906 4.839 0.067 RESID 155 (N): C 174.994 174.994 175.005 -0.011 RESID 155 (N): CA 54.345 54.345 53.390 0.955 RESID 155 (N): CB 41.807 41.807 40.416 1.391 RESID 155 (N): H 8.938 8.938 8.546 0.392 RESID 156 (R): N 125.040 125.040 127.262 -2.222 RESID 156 (R): HA 3.957 3.957 4.018 -0.061 RESID 156 (R): C 175.870 175.870 175.751 0.119 RESID 156 (R): CA 57.124 57.124 56.855 0.269 RESID 156 (R): CB 27.659 27.659 28.951 -1.292 RESID 156 (R): H 9.364 9.364 8.883 0.481 RESID 157 (G): N 104.408 104.408 101.993 2.415 RESID 157 (G): C 173.563 173.563 174.086 -0.523 RESID 157 (G): CA 45.821 45.821 44.962 0.859 RESID 157 (G): H 8.862 8.862 8.488 0.374 RESID 158 (K): N 117.999 117.999 121.275 -3.276 RESID 158 (K): HA 4.960 4.960 4.497 0.463 RESID 158 (K): C 174.527 174.527 175.189 -0.662 RESID 158 (K): CA 53.722 53.722 55.254 -1.532 RESID 158 (K): CB 34.864 34.864 33.619 1.245 RESID 158 (K): H 7.718 7.718 7.712 0.006 RESID 159 (L): N 124.332 124.332 127.539 -3.207 RESID 159 (L): HA 4.630 4.630 4.406 0.224 RESID 159 (L): C 175.337 175.337 174.982 0.355 RESID 159 (L): CA 54.238 54.238 54.455 -0.217 RESID 159 (L): CB 43.872 43.872 43.232 0.640 RESID 159 (L): H 9.006 9.006 9.154 -0.148 RESID 160 (I): N 128.619 128.619 128.090 0.529 RESID 160 (I): HA 4.729 4.729 4.531 0.198 RESID 160 (I): C 173.414 173.414 174.655 -1.241 RESID 160 (I): CA 61.233 61.233 60.556 0.677 RESID 160 (I): CB 40.184 40.184 40.648 -0.464 RESID 160 (I): H 9.129 9.129 9.300 -0.171 RESID 161 (T): N 122.266 122.266 123.461 -1.195 RESID 161 (T): HA 4.797 4.797 5.322 -0.525 RESID 161 (T): C 171.903 171.903 173.065 -1.162 RESID 161 (T): CA 61.666 61.666 61.133 0.533 RESID 161 (T): CB 70.025 70.025 71.270 -1.245 RESID 161 (T): H 8.818 8.818 8.458 0.360 RESID 162 (F): N 130.742 130.742 126.507 4.235 RESID 162 (F): HA 4.790 4.790 4.609 0.181 RESID 162 (F): C 173.404 173.404 173.292 0.112 RESID 162 (F): CA 55.220 55.220 56.545 -1.325 RESID 162 (F): CB 39.740 39.740 41.871 -2.131 RESID 162 (F): H 9.219 9.219 9.235 -0.016 RESID 163 (D): N 127.154 127.154 128.562 -1.408 RESID 163 (D): HA 4.956 4.956 5.114 -0.158 RESID 163 (D): C 174.933 174.933 174.501 0.432 RESID 163 (D): CA 53.410 53.410 53.029 0.381 RESID 163 (D): CB 43.324 43.324 42.983 0.341 RESID 163 (D): H 8.862 8.862 8.447 0.415 RESID 164 (L): N 131.658 131.658 127.208 4.450 RESID 164 (L): HA 4.595 4.595 4.791 -0.196 RESID 164 (L): C 174.511 174.511 175.582 -1.071 RESID 164 (L): CA 53.971 53.971 54.507 -0.536 RESID 164 (L): CB 43.097 43.097 44.708 -1.611 RESID 164 (L): H 8.938 8.938 8.850 0.088 RESID 165 (S): N 114.966 114.966 119.872 -4.906 RESID 165 (S): HA 5.186 5.186 5.141 0.045 RESID 165 (S): C 173.417 173.417 173.357 0.060 RESID 165 (S): CA 56.600 56.600 57.690 -1.089 RESID 165 (S): CB 67.205 67.205 65.895 1.310 RESID 165 (S): H 8.995 8.995 8.398 0.597 RESID 166 (T): N 118.620 118.620 118.858 -0.238 RESID 166 (T): HA 5.144 5.144 4.725 0.419 RESID 166 (T): C 173.151 173.151 172.866 0.285 RESID 166 (T): CA 60.362 60.362 61.760 -1.398 RESID 166 (T): CB 69.214 69.214 72.758 -3.544 RESID 166 (T): H 8.614 8.614 8.142 0.472 RESID 167 (A): N 124.595 124.595 124.910 -0.315 RESID 167 (A): HA 4.605 4.605 4.462 0.143 RESID 167 (A): C 179.460 179.460 178.882 0.578 RESID 167 (A): CA 51.556 51.556 52.462 -0.905 RESID 167 (A): CB 20.258 20.258 19.834 0.424 RESID 167 (A): H 8.107 8.107 8.630 -0.523 RESID 168 (E): N 123.906 123.906 121.502 2.404 RESID 168 (E): HA 4.498 4.498 4.213 0.285 RESID 168 (E): C 178.587 178.587 177.843 0.744 RESID 168 (E): CA 58.946 58.946 58.983 -0.037 RESID 168 (E): CB 28.707 28.707 29.514 -0.807 RESID 168 (E): H 8.471 8.471 9.074 -0.603 RESID 169 (D): N 114.005 114.005 119.649 -5.644 RESID 169 (D): HA 4.483 4.483 4.481 0.002 RESID 169 (D): C 177.260 177.260 177.212 0.048 RESID 169 (D): CA 55.918 55.918 56.424 -0.506 RESID 169 (D): CB 40.085 40.085 40.777 -0.692 RESID 169 (D): H 8.575 8.575 8.614 -0.039 RESID 170 (R): N 118.283 118.283 116.643 1.640 RESID 170 (R): HA 4.331 4.331 4.653 -0.322 RESID 170 (R): C 177.094 177.094 177.245 -0.151 RESID 170 (R): CA 55.836 55.836 55.679 0.157 RESID 170 (R): CB 31.984 31.984 31.731 0.253 RESID 170 (R): H 7.663 7.663 7.635 0.028 RESID 171 (W): N 122.336 122.336 123.622 -1.286 RESID 171 (W): HA 3.910 3.910 4.509 -0.599 RESID 171 (W): C 175.820 175.820 176.295 -0.475 RESID 171 (W): CA 60.876 60.876 61.791 -0.915 RESID 171 (W): CB 29.408 29.408 29.425 -0.017 RESID 171 (W): H 7.689 7.689 7.872 -0.183 RESID 172 (D): N 114.179 114.179 117.292 -3.113 RESID 172 (D): HA 4.017 4.017 4.499 -0.482 RESID 172 (D): C 178.442 178.442 179.256 -0.814 RESID 172 (D): CA 57.503 57.503 56.905 0.598 RESID 172 (D): CB 40.164 40.164 40.671 -0.507 RESID 172 (D): H 8.690 8.690 8.439 0.251 RESID 173 (T): N 114.661 114.661 116.294 -1.633 RESID 173 (T): HA 3.990 3.990 4.101 -0.111 RESID 173 (T): C 175.985 175.985 175.841 0.144 RESID 173 (T): CA 65.585 65.585 65.493 0.091 RESID 173 (T): CB 69.076 69.076 69.201 -0.125 RESID 173 (T): H 7.635 7.635 7.779 -0.144 RESID 174 (V): N 113.687 113.687 113.523 0.164 RESID 174 (V): HA 4.277 4.277 4.293 -0.016 RESID 174 (V): C 176.185 176.185 175.152 1.033 RESID 174 (V): CA 61.444 61.444 60.312 1.132 RESID 174 (V): CB 33.153 33.153 30.692 2.461 RESID 174 (V): H 7.447 7.447 7.828 -0.381 RESID 175 (K): N 123.084 123.084 120.599 2.485 RESID 175 (K): HA 2.844 2.844 3.647 -0.803 RESID 175 (K): C 177.321 177.321 177.797 -0.476 RESID 175 (K): CA 60.219 60.219 59.375 0.844 RESID 175 (K): CB 30.195 30.195 31.718 -1.523 RESID 175 (K): H 7.548 7.548 7.137 0.411 RESID 176 (S): N 114.046 114.046 115.813 -1.767 RESID 176 (S): HA 3.820 3.820 4.134 -0.314 RESID 176 (S): C 176.927 176.927 176.182 0.745 RESID 176 (S): CA 61.600 61.600 60.750 0.850 RESID 176 (S): CB 62.048 62.048 62.674 -0.626 RESID 176 (S): H 8.161 8.161 8.186 -0.025 RESID 177 (L): N 126.125 126.125 123.311 2.814 RESID 177 (L): HA 4.173 4.173 3.765 0.408 RESID 177 (L): C 178.403 178.403 177.924 0.479 RESID 177 (L): CA 57.702 57.702 57.738 -0.036 RESID 177 (L): CB 41.076 41.076 41.271 -0.195 RESID 177 (L): H 7.587 7.587 6.884 0.703 RESID 178 (F): N 119.582 119.582 117.320 2.262 RESID 178 (F): HA 4.282 4.282 3.904 0.378 RESID 178 (F): C 177.277 177.277 177.737 -0.460 RESID 178 (F): CA 58.710 58.710 61.508 -2.797 RESID 178 (F): CB 35.540 35.540 37.399 -1.859 RESID 178 (F): H 9.067 9.067 6.772 2.295 RESID 179 (D): N 120.599 120.599 119.637 0.962 RESID 179 (D): HA 4.340 4.340 4.386 -0.046 RESID 179 (D): C 179.216 179.216 179.011 0.205 RESID 179 (D): CA 57.902 57.902 57.292 0.610 RESID 179 (D): CB 40.957 40.957 40.141 0.816 RESID 179 (D): H 8.578 8.578 7.676 0.902 RESID 180 (T): N 118.300 118.300 117.631 0.669 RESID 180 (T): HA 3.849 3.849 3.956 -0.107 RESID 180 (T): C 176.875 176.875 176.962 -0.087 RESID 180 (T): CA 66.977 66.977 66.707 0.270 RESID 180 (T): CB 68.886 68.886 68.951 -0.065 RESID 180 (T): H 7.771 7.771 8.391 -0.620 RESID 181 (V): N 123.234 123.234 121.623 1.611 RESID 181 (V): HA 3.594 3.594 3.572 0.022 RESID 181 (V): C 180.016 180.016 177.698 2.318 RESID 181 (V): CA 66.756 66.756 66.633 0.123 RESID 181 (V): CB 31.712 31.712 30.885 0.827 RESID 181 (V): H 8.831 8.831 8.359 0.472 RESID 182 (A): N 124.654 124.654 121.740 2.914 RESID 182 (A): HA 4.262 4.262 3.231 1.031 RESID 182 (A): C 180.510 180.510 178.802 1.708 RESID 182 (A): CA 56.459 56.459 54.224 2.235 RESID 182 (A): CB 17.563 17.563 18.276 -0.713 RESID 182 (A): H 9.662 9.662 7.996 1.666 RESID 183 (S): N 112.325 112.325 112.259 0.066 RESID 183 (S): HA 4.173 4.173 4.422 -0.249 RESID 183 (S): C 173.817 173.817 175.979 -2.162 RESID 183 (S): CA 61.155 61.155 60.344 0.811 RESID 183 (S): CB 63.140 63.140 63.698 -0.558 RESID 183 (S): H 7.988 7.988 7.820 0.168 RESID 184 (S): N 117.332 117.332 116.601 0.731 RESID 184 (S): HA 4.356 4.356 4.430 -0.074 RESID 184 (S): C 174.163 174.163 175.676 -1.513 RESID 184 (S): CA 59.502 59.502 60.110 -0.608 RESID 184 (S): CB 63.416 63.416 63.652 -0.236 RESID 184 (S): H 7.766 7.766 8.197 -0.431 RESID 185 (F): N 124.827 124.827 121.473 3.354 RESID 185 (F): HA 5.163 5.163 4.996 0.167 RESID 185 (F): C 174.545 174.545 175.219 -0.674 RESID 185 (F): CA 57.502 57.502 57.955 -0.453 RESID 185 (F): CB 38.390 38.390 39.534 -1.144 RESID 185 (F): H 7.101 7.101 7.823 -0.722 RESID 186 (H): N 127.050 127.050 120.003 7.047 RESID 186 (H): HA 5.153 5.153 4.618 0.535 RESID 186 (H): C 172.836 172.836 173.227 -0.391 RESID 186 (H): CA 54.156 54.156 54.956 -0.800 RESID 186 (H): CB 32.003 32.003 34.119 -2.116 RESID 186 (H): H 8.645 8.645 9.086 -0.441 RESID 187 (V): N 114.268 114.268 117.479 -3.211 RESID 187 (V): HA 5.160 5.160 5.256 -0.096 RESID 187 (V): C 174.449 174.449 174.187 0.262 RESID 187 (V): CA 58.353 58.353 59.034 -0.681 RESID 187 (V): CB 33.409 33.409 34.899 -1.490 RESID 187 (V): H 7.466 7.466 7.451 0.015 N HA C CA CB H RESID 21 (L): 7.339 0.049 0.513 0.005 0.575 0.704 RESID 22 (G): 4.471 ----- 2.392 0.296 ----- 0.964 RESID 23 (S): 2.707 -0.367 1.587 0.752 -1.894 -0.116 RESID 24 (C): -1.036 -0.363 1.161 0.195 -0.247 -0.089 RESID 25 (G): -1.953 ----- 1.288 0.401 ----- 0.062 RESID 26 (G): 0.909 ----- -0.121 0.416 ----- 0.045 RESID 27 (V): 0.024 0.003 -0.263 0.260 -0.970 -0.119 RESID 28 (G): -1.929 ----- -0.904 -0.085 ----- -0.313 RESID 29 (I): 2.424 -0.062 0.218 -1.026 0.456 -0.092 RESID 30 (A): 3.861 -0.176 1.664 1.638 -1.694 0.810 RESID 31 (S): -0.754 -0.030 0.230 -0.010 0.087 -0.311 RESID 32 (L): -3.649 0.164 -0.133 0.134 0.369 -0.530 RESID 33 (Q): -0.624 -0.277 -0.216 -0.276 -1.350 0.542 RESID 34 (R): -0.777 0.234 0.909 0.610 -0.084 -0.146 RESID 35 (Y): 0.662 -0.082 0.211 0.166 0.399 0.686 RESID 36 (S): -0.631 -0.156 -0.451 -0.121 -1.529 -0.339 RESID 37 (D): 2.188 -0.359 -0.589 -1.081 -2.033 0.205 RESID 38 (T): 2.288 0.414 0.065 -1.323 -0.238 -0.019 RESID 39 (K): 3.808 0.129 0.373 -0.401 -0.210 -0.007 RESID 40 (D): 1.907 0.279 -0.339 0.358 0.916 0.382 RESID 41 (G): 0.602 ----- -0.962 1.596 ----- -0.935 RESID 42 (Y): -4.288 -0.482 0.092 1.180 0.172 -0.219 RESID 43 (E): -2.655 0.442 -1.038 -0.882 -0.432 -0.045 RESID 44 (F): -3.089 -0.310 -0.282 0.098 -1.314 0.201 RESID 45 (L): -2.021 0.659 -1.666 -1.466 2.397 0.311 RESID 46 (Y): -6.268 0.137 -0.529 0.197 -0.557 0.601 RESID 47 (P): ----- -0.093 0.039 1.194 -1.282 ----- RESID 48 (N): -0.564 -0.152 0.102 2.036 0.206 -0.029 RESID 49 (G): 4.136 ----- 0.361 0.210 ----- -0.040 RESID 50 (W): 1.341 -0.194 -1.085 1.032 -0.249 0.282 RESID 51 (I): -2.021 0.100 0.595 -0.445 0.513 0.315 RESID 52 (G): 1.161 ----- 0.102 1.257 ----- 0.408 RESID 53 (V): -1.984 -0.048 -0.312 -0.244 -0.548 -0.811 RESID 54 (D): -1.342 -0.063 1.174 -0.215 -0.176 -0.136 RESID 55 (V): 2.001 -0.127 1.329 0.910 -0.560 -0.061 RESID 56 (K): 1.641 -0.130 -0.165 0.893 -0.535 0.102 RESID 57 (G): -0.283 ----- 0.155 0.599 ----- -0.208 RESID 58 (A): 0.686 -0.050 -0.102 1.093 -0.066 0.294 RESID 59 (S): -0.501 0.256 -1.637 -0.891 0.193 -0.081 RESID 60 (P): ----- -0.047 0.143 0.506 -0.238 ----- RESID 61 (G): 0.869 ----- 0.056 0.652 ----- 0.105 RESID 62 (V): -1.440 0.492 -0.120 -1.157 0.792 0.103 RESID 63 (D): 0.745 0.250 0.589 0.582 0.941 0.899 RESID 64 (V): 4.333 -0.211 -0.394 1.407 1.637 -0.075 RESID 65 (V): 6.066 0.760 1.272 -0.000 1.556 0.559 RESID 66 (F): -3.035 0.218 0.195 0.057 2.006 -0.187 RESID 67 (R): -5.899 0.020 -0.256 -0.516 0.363 0.470 RESID 68 (D): -4.301 -0.483 0.243 1.755 1.353 -1.263 RESID 69 (L): -1.324 -0.055 -0.657 0.152 1.033 0.117 RESID 70 (I): 1.424 0.146 0.683 -1.908 -0.073 0.516 RESID 71 (E): 5.614 -0.151 0.846 -0.379 -2.294 0.650 RESID 72 (R): -1.762 -0.214 0.002 0.308 -0.720 -0.398 RESID 73 (D): -1.995 -0.099 -2.393 -1.134 0.255 0.104 RESID 74 (E): 4.423 0.874 -0.962 0.630 2.123 -0.367 RESID 75 (N): -3.869 -0.137 -1.252 0.556 0.317 0.428 RESID 76 (L): -5.530 0.388 -0.209 -0.469 0.329 0.982 RESID 77 (S): -5.235 0.615 0.419 -0.634 1.247 -0.080 RESID 78 (V): -2.999 0.662 0.604 0.172 -1.328 0.215 RESID 79 (I): 1.353 0.184 1.384 -0.194 0.868 1.236 RESID 80 (I): 2.379 -0.017 0.597 2.070 0.947 0.653 RESID 81 (S): 1.530 0.092 0.812 -0.394 -0.878 0.226 RESID 82 (E): 1.390 -0.180 0.361 1.786 -1.025 0.235 RESID 83 (I): 1.662 -0.013 -1.133 0.274 2.017 0.230 RESID 84 (P): ----- -0.014 1.225 -0.103 -0.509 ----- RESID 85 (S): 0.035 -0.092 -0.671 0.223 -0.035 0.044 RESID 86 (D): -0.678 -0.156 0.237 -0.490 -1.190 0.370 RESID 87 (K): 1.272 0.112 0.612 -0.260 -1.918 0.128 RESID 88 (T): -0.475 -0.045 -0.216 0.907 -0.646 0.383 RESID 89 (L): -0.883 -0.019 0.018 -0.905 0.726 -0.850 RESID 90 (T): -3.661 0.133 0.282 -1.379 0.133 -0.044 RESID 91 (D): 0.778 0.081 -0.747 -0.055 0.936 -0.311 RESID 92 (L): 0.599 0.161 0.478 -0.937 -1.516 -0.045 RESID 93 (G): 5.320 ----- 1.542 -0.876 ----- 0.316 RESID 94 (T): 1.227 -0.314 -1.579 0.552 -0.396 0.595 RESID 95 (A): -1.121 -0.616 -0.058 0.126 -1.073 0.015 RESID 96 (T): -4.307 -0.498 -1.281 0.002 -0.133 -0.009 RESID 97 (D): 0.233 -0.202 0.956 0.654 -0.222 -0.612 RESID 98 (V): 1.631 -0.318 0.286 0.049 -0.038 -0.339 RESID 99 (G): 0.884 ----- -1.038 1.620 ----- 0.760 RESID 100 (Y): -0.421 0.025 0.993 0.356 -1.058 1.043 RESID 101 (R): 1.966 0.108 0.174 -0.257 -0.407 -0.056 RESID 102 (F): -0.280 0.157 0.862 -1.236 -0.810 0.102 RESID 103 (M): -0.324 0.030 -0.222 -0.217 2.563 0.646 RESID 104 (K): -1.358 0.009 -1.183 -0.040 -0.372 -0.223 RESID 105 (T): -1.651 -0.001 0.383 -0.618 0.396 -0.061 RESID 106 (V): 1.836 0.056 0.747 0.144 0.743 -0.542 RESID 107 (N): 1.792 0.145 1.519 0.189 0.261 0.051 RESID 108 (D): 1.199 0.158 0.596 -0.537 -0.342 0.566 RESID 109 (A): 0.701 0.261 -0.106 -1.383 -0.268 0.064 RESID 110 (S): 1.075 -0.132 -0.977 0.633 1.180 0.013 RESID 111 (Q): -1.616 0.241 -0.973 -2.238 0.645 0.091 RESID 112 (G): -1.149 ----- -0.420 -0.657 ----- 0.013 RESID 113 (D): 0.277 -0.059 -0.459 0.160 -1.468 0.552 RESID 114 (R): -2.726 0.515 1.422 -0.989 1.368 -0.128 RESID 115 (Q): -3.044 0.006 -0.157 0.280 -1.461 0.524 RESID 116 (A): 3.834 0.152 -0.036 0.482 0.455 1.308 RESID 117 (E): -0.237 -0.066 -0.560 0.023 0.354 0.739 RESID 118 (L): -1.284 -0.124 -0.472 0.755 0.835 -0.109 RESID 119 (I): 0.845 0.179 -0.869 -1.023 0.475 0.727 RESID 120 (N): 0.782 0.197 -0.468 0.412 1.748 0.128 RESID 121 (A): 3.137 0.244 -0.119 0.101 0.536 -0.161 RESID 122 (E): 1.466 0.093 -0.279 0.019 0.189 0.044 RESID 123 (A): 1.032 0.043 -0.129 0.376 1.013 0.459 RESID 124 (R): 0.224 0.117 -1.683 -0.437 -0.577 0.238 RESID 125 (D): -1.516 -0.407 0.395 -0.084 1.245 -0.076 RESID 126 (E): 0.632 0.038 -0.396 -0.416 -3.203 -0.164 RESID 127 (D): 2.604 -0.033 -1.098 0.396 0.182 -0.144 RESID 128 (G): 3.215 ----- -0.579 0.015 ----- 0.276 RESID 129 (Q): 3.233 -0.220 -0.407 -0.288 -1.863 -0.514 RESID 130 (V): 6.757 0.030 0.683 1.027 -0.589 0.065 RESID 131 (Y): 1.743 0.182 0.549 0.201 0.908 -0.252 RESID 132 (Y): -2.496 0.678 -0.299 -1.775 -0.615 0.026 RESID 133 (T): -1.928 0.886 1.336 -0.634 -0.299 -0.020 RESID 134 (L): -1.145 0.552 -0.119 -1.671 -0.423 0.540 RESID 135 (E): -0.312 0.797 0.889 -0.772 -0.561 0.278 RESID 136 (Y): 3.040 -0.305 -2.343 -0.144 0.404 0.320 RESID 137 (R): -2.229 0.640 -0.608 -1.411 -1.276 0.209 RESID 138 (V): 2.174 -0.270 0.164 1.981 0.698 0.101 RESID 139 (L): 6.808 0.052 1.714 0.614 -0.762 0.816 RESID 140 (V): -1.015 -0.147 -0.007 1.107 -0.226 0.786 RESID 141 (G): 0.752 ----- 0.190 0.623 ----- 0.455 RESID 142 (D): -0.594 -0.136 0.422 0.729 0.313 0.229 RESID 143 (N): 0.206 -0.002 0.862 -0.198 -0.820 0.174 RESID 144 (V): 3.536 0.143 0.486 0.766 ----- 0.452 RESID 145 (E): 1.784 0.235 0.286 -0.079 1.095 0.727 RESID 146 (R): 0.433 0.684 -1.466 -0.791 1.530 0.178 RESID 147 (H): 8.008 0.211 -0.702 -1.509 0.847 0.852 RESID 148 (D): 1.603 1.296 0.806 -0.870 -1.214 0.596 RESID 149 (L): -2.541 0.268 0.058 0.665 1.681 0.856 RESID 150 (A): 1.214 0.442 0.903 -0.904 -1.159 0.599 RESID 151 (S): 0.626 0.175 0.197 0.454 0.172 0.650 RESID 152 (V): -1.469 0.689 1.076 -1.168 1.569 0.369 RESID 153 (T): -4.317 -0.210 -1.542 0.098 -3.216 -0.387 RESID 154 (T): -5.980 0.290 0.121 -1.132 0.832 -0.467 RESID 155 (N): -5.628 0.067 -0.011 0.955 1.391 0.392 RESID 156 (R): -2.222 -0.061 0.119 0.269 -1.292 0.481 RESID 157 (G): 2.415 ----- -0.523 0.859 ----- 0.374 RESID 158 (K): -3.276 0.463 -0.662 -1.532 1.245 0.006 RESID 159 (L): -3.207 0.224 0.355 -0.217 0.640 -0.148 RESID 160 (I): 0.529 0.198 -1.241 0.677 -0.464 -0.171 RESID 161 (T): -1.195 -0.525 -1.162 0.533 -1.245 0.360 RESID 162 (F): 4.235 0.181 0.112 -1.325 -2.131 -0.016 RESID 163 (D): -1.408 -0.158 0.432 0.381 0.341 0.415 RESID 164 (L): 4.450 -0.196 -1.071 -0.536 -1.611 0.088 RESID 165 (S): -4.906 0.045 0.060 -1.089 1.310 0.597 RESID 166 (T): -0.238 0.419 0.285 -1.398 -3.544 0.472 RESID 167 (A): -0.315 0.143 0.578 -0.905 0.424 -0.523 RESID 168 (E): 2.404 0.285 0.744 -0.037 -0.807 -0.603 RESID 169 (D): -5.644 0.002 0.048 -0.506 -0.692 -0.039 RESID 170 (R): 1.640 -0.322 -0.151 0.157 0.253 0.028 RESID 171 (W): -1.286 -0.599 -0.475 -0.915 -0.017 -0.183 RESID 172 (D): -3.113 -0.482 -0.814 0.598 -0.507 0.251 RESID 173 (T): -1.633 -0.111 0.144 0.091 -0.125 -0.144 RESID 174 (V): 0.164 -0.016 1.033 1.132 2.461 -0.381 RESID 175 (K): 2.485 -0.803 -0.476 0.844 -1.523 0.411 RESID 176 (S): -1.767 -0.314 0.745 0.850 -0.626 -0.025 RESID 177 (L): 2.814 0.408 0.479 -0.036 -0.195 0.703 RESID 178 (F): 2.262 0.378 -0.460 -2.797 -1.859 2.295 RESID 179 (D): 0.962 -0.046 0.205 0.610 0.816 0.902 RESID 180 (T): 0.669 -0.107 -0.087 0.270 -0.065 -0.620 RESID 181 (V): 1.611 0.022 2.318 0.123 0.827 0.472 RESID 182 (A): 2.914 1.031 1.708 2.235 -0.713 1.666 RESID 183 (S): 0.066 -0.249 -2.162 0.811 -0.558 0.168 RESID 184 (S): 0.731 -0.074 -1.513 -0.608 -0.236 -0.431 RESID 185 (F): 3.354 0.167 -0.674 -0.453 -1.144 -0.722 RESID 186 (H): 7.047 0.535 -0.391 -0.800 -2.116 -0.441 RESID 187 (V): -3.211 -0.096 0.262 -0.681 -1.490 0.015 DATA CS_STAT_INFO N RMS: 2.802 ppm Count: 164 Average Difference: -0.205 +/- 2.803 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 183 Average Difference: -0.077 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 0.858 ppm Count: 168 Average Difference: -0.003 +/- 0.861 ppm DATA CS_STAT_INFO CA RMS: 0.878 ppm Count: 168 Average Difference: 0.011 +/- 0.880 ppm DATA CS_STAT_INFO CB RMS: 1.135 ppm Count: 152 Average Difference: 0.108 +/- 1.133 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 164 Average Difference: -0.166 +/- 0.480 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 20 (P): HA 4.472 4.472 4.446 0.026 RESID 20 (P): C 177.006 177.006 177.003 0.003 RESID 20 (P): CA 63.040 63.040 63.416 -0.376 RESID 20 (P): CB 32.064 32.064 31.899 0.165 RESID 21 (L): N 122.423 122.423 118.626 3.797 RESID 21 (L): HA 4.341 4.341 4.589 -0.248 RESID 21 (L): C 177.928 177.928 176.331 1.597 RESID 21 (L): CA 55.318 55.318 54.156 1.162 RESID 21 (L): CB 42.266 42.266 42.184 0.082 RESID 21 (L): H 8.551 8.551 7.484 1.067 RESID 22 (G): N 109.759 109.759 106.083 3.676 RESID 22 (G): C 174.309 174.309 174.890 -0.581 RESID 22 (G): CA 45.230 45.230 45.043 0.187 RESID 22 (G): H 8.423 8.423 7.890 0.533 RESID 23 (S): N 115.538 115.538 114.711 0.827 RESID 23 (S): HA 4.488 4.488 4.230 0.258 RESID 23 (S): C 174.841 174.841 175.521 -0.680 RESID 23 (S): CA 58.329 58.329 59.641 -1.312 RESID 23 (S): CB 63.957 63.957 63.466 0.491 RESID 23 (S): H 8.233 8.233 8.598 -0.365 RESID 24 (C): N 120.699 120.699 117.490 3.209 RESID 24 (C): HA 4.542 4.542 4.166 0.376 RESID 24 (C): C 175.079 175.079 175.399 -0.320 RESID 24 (C): CA 58.717 58.717 59.930 -1.213 RESID 24 (C): CB 27.969 27.969 27.672 0.297 RESID 24 (C): H 8.493 8.493 7.937 0.556 RESID 25 (G): N 110.895 110.895 106.425 4.470 RESID 25 (G): C 174.402 174.402 174.143 0.259 RESID 25 (G): CA 45.478 45.478 44.255 1.223 RESID 25 (G): H 8.449 8.449 7.610 0.839 RESID 26 (G): N 108.733 108.733 106.453 2.280 RESID 26 (G): C 174.113 174.113 174.796 -0.683 RESID 26 (G): CA 45.180 45.180 44.875 0.305 RESID 26 (G): H 8.236 8.236 8.530 -0.294 RESID 27 (V): N 118.903 118.903 115.989 2.914 RESID 27 (V): HA 4.124 4.124 4.262 -0.138 RESID 27 (V): C 176.630 176.630 175.883 0.747 RESID 27 (V): CA 62.385 62.385 62.033 0.352 RESID 27 (V): CB 32.521 32.521 32.230 0.291 RESID 27 (V): H 8.019 8.019 7.671 0.348 RESID 28 (G): N 112.317 112.317 114.664 -2.347 RESID 28 (G): C 174.378 174.378 173.247 1.131 RESID 28 (G): CA 45.346 45.346 44.658 0.688 RESID 28 (G): H 8.483 8.483 8.202 0.281 RESID 29 (I): N 119.788 119.788 122.359 -2.571 RESID 29 (I): HA 4.081 4.081 4.366 -0.285 RESID 29 (I): C 176.168 176.168 175.291 0.877 RESID 29 (I): CA 61.412 61.412 61.537 -0.125 RESID 29 (I): CB 38.557 38.557 37.203 1.354 RESID 29 (I): H 7.948 7.948 8.549 -0.601 RESID 30 (A): N 126.009 126.009 129.587 -3.578 RESID 30 (A): HA 4.288 4.288 4.506 -0.218 RESID 30 (A): C 177.504 177.504 175.343 2.161 RESID 30 (A): CA 52.865 52.865 51.583 1.282 RESID 30 (A): CB 18.966 18.966 20.528 -1.562 RESID 30 (A): H 8.247 8.247 8.099 0.148 RESID 31 (S): N 113.949 113.949 116.486 -2.537 RESID 31 (S): HA 4.392 4.392 4.445 -0.053 RESID 31 (S): C 173.644 173.644 173.572 0.072 RESID 31 (S): CA 58.329 58.329 58.645 -0.317 RESID 31 (S): CB 63.609 63.609 63.661 -0.052 RESID 31 (S): H 8.045 8.045 8.369 -0.324 RESID 32 (L): N 122.240 122.240 123.166 -0.926 RESID 32 (L): HA 4.545 4.545 4.378 0.167 RESID 32 (L): C 176.001 176.001 176.323 -0.322 RESID 32 (L): CA 53.877 53.877 53.681 0.196 RESID 32 (L): CB 44.245 44.245 43.716 0.529 RESID 32 (L): H 7.749 7.749 8.396 -0.647 RESID 33 (Q): N 120.685 120.685 121.869 -1.184 RESID 33 (Q): HA 4.382 4.382 4.721 -0.339 RESID 33 (Q): C 172.944 172.944 173.553 -0.609 RESID 33 (Q): CA 53.461 53.461 53.635 -0.174 RESID 33 (Q): CB 30.743 30.743 31.959 -1.216 RESID 33 (Q): H 8.780 8.780 8.184 0.596 RESID 34 (R): N 120.341 120.341 118.593 1.748 RESID 34 (R): HA 4.904 4.904 4.904 0.000 RESID 34 (R): C 175.846 175.846 174.732 1.114 RESID 34 (R): CA 55.701 55.701 54.702 0.999 RESID 34 (R): CB 32.742 32.742 32.691 0.051 RESID 34 (R): H 8.274 8.274 8.423 -0.149 RESID 35 (Y): N 128.733 128.733 125.154 3.579 RESID 35 (Y): HA 4.558 4.558 4.677 -0.119 RESID 35 (Y): C 173.307 173.307 173.232 0.075 RESID 35 (Y): CA 57.733 57.733 57.790 -0.057 RESID 35 (Y): CB 41.583 41.583 41.601 -0.018 RESID 35 (Y): H 9.104 9.104 8.640 0.464 RESID 36 (S): N 119.150 119.150 121.015 -1.865 RESID 36 (S): HA 4.786 4.786 4.672 0.114 RESID 36 (S): C 172.002 172.002 172.794 -0.792 RESID 36 (S): CA 56.341 56.341 57.012 -0.671 RESID 36 (S): CB 65.327 65.327 66.236 -0.909 RESID 36 (S): H 7.398 7.398 8.044 -0.646 RESID 37 (D): N 124.935 124.935 124.837 0.098 RESID 37 (D): HA 4.671 4.671 5.042 -0.371 RESID 37 (D): C 176.089 176.089 176.576 -0.487 RESID 37 (D): CA 52.809 52.809 53.791 -0.982 RESID 37 (D): CB 42.465 42.465 43.412 -0.947 RESID 37 (D): H 8.607 8.607 8.277 0.330 RESID 38 (T): N 117.032 117.032 112.571 4.461 RESID 38 (T): HA 4.316 4.316 4.123 0.193 RESID 38 (T): C 175.794 175.794 175.356 0.438 RESID 38 (T): CA 63.123 63.123 64.507 -1.384 RESID 38 (T): CB 68.905 68.905 68.981 -0.076 RESID 38 (T): H 8.470 8.470 8.592 -0.122 RESID 39 (K): N 124.893 124.893 120.069 4.824 RESID 39 (K): HA 4.189 4.189 4.162 0.027 RESID 39 (K): C 177.678 177.678 176.688 0.990 RESID 39 (K): CA 58.795 58.795 58.598 0.197 RESID 39 (K): CB 31.668 31.668 32.374 -0.706 RESID 39 (K): H 8.201 8.201 8.150 0.051 RESID 40 (D): N 118.183 118.183 115.372 2.811 RESID 40 (D): HA 4.821 4.821 4.801 0.020 RESID 40 (D): C 176.752 176.752 176.588 0.164 RESID 40 (D): CA 54.879 54.879 53.568 1.311 RESID 40 (D): CB 41.869 41.869 42.981 -1.113 RESID 40 (D): H 8.480 8.480 7.767 0.713 RESID 41 (G): N 108.978 108.978 108.133 0.845 RESID 41 (G): C 172.396 172.396 172.789 -0.393 RESID 41 (G): CA 47.116 47.116 45.355 1.761 RESID 41 (G): H 7.421 7.421 8.287 -0.866 RESID 42 (Y): N 112.046 112.046 115.421 -3.375 RESID 42 (Y): HA 5.394 5.394 5.854 -0.460 RESID 42 (Y): C 173.028 173.028 173.040 -0.012 RESID 42 (Y): CA 55.832 55.832 54.800 1.032 RESID 42 (Y): CB 41.854 41.854 41.386 0.467 RESID 42 (Y): H 7.506 7.506 7.838 -0.332 RESID 43 (E): N 117.470 117.470 120.372 -2.902 RESID 43 (E): HA 5.468 5.468 5.307 0.161 RESID 43 (E): C 173.311 173.311 174.517 -1.206 RESID 43 (E): CA 54.231 54.231 54.697 -0.466 RESID 43 (E): CB 33.625 33.625 34.272 -0.647 RESID 43 (E): H 8.934 8.934 8.907 0.027 RESID 44 (F): N 112.795 112.795 115.684 -2.889 RESID 44 (F): HA 4.842 4.842 5.077 -0.235 RESID 44 (F): C 172.776 172.776 172.966 -0.190 RESID 44 (F): CA 56.616 56.616 56.798 -0.182 RESID 44 (F): CB 40.449 40.449 41.600 -1.151 RESID 44 (F): H 8.532 8.532 8.205 0.327 RESID 45 (L): N 119.784 119.784 122.330 -2.546 RESID 45 (L): HA 5.520 5.520 5.232 0.288 RESID 45 (L): C 174.965 174.965 176.339 -1.374 RESID 45 (L): CA 52.774 52.774 54.136 -1.362 RESID 45 (L): CB 44.650 44.650 43.833 0.817 RESID 45 (L): H 9.241 9.241 8.791 0.450 RESID 46 (Y): N 113.008 113.008 119.602 -6.594 RESID 46 (Y): HA 4.913 4.913 4.770 0.143 RESID 46 (Y): C 171.354 171.354 171.997 -0.643 RESID 46 (Y): CA 54.757 54.757 54.319 0.438 RESID 46 (Y): CB 38.147 38.147 39.328 -1.181 RESID 46 (Y): H 8.951 8.951 8.432 0.519 RESID 47 (P): HA 4.007 4.007 4.321 -0.314 RESID 47 (P): C 176.165 176.165 176.227 -0.062 RESID 47 (P): CA 63.318 63.318 61.861 1.457 RESID 47 (P): CB 31.340 31.340 32.598 -1.258 RESID 48 (N): N 119.923 119.923 119.268 0.655 RESID 48 (N): HA 4.263 4.263 4.238 0.025 RESID 48 (N): C 176.347 176.347 176.366 -0.019 RESID 48 (N): CA 55.201 55.201 53.962 1.240 RESID 48 (N): CB 38.588 38.588 38.209 0.379 RESID 48 (N): H 8.163 8.163 8.014 0.149 RESID 49 (G): N 111.442 111.442 106.723 4.719 RESID 49 (G): C 174.985 174.985 174.411 0.574 RESID 49 (G): CA 45.392 45.392 45.227 0.165 RESID 49 (G): H 8.702 8.702 8.638 0.064 RESID 50 (W): N 122.100 122.100 120.379 1.721 RESID 50 (W): HA 5.342 5.342 5.075 0.267 RESID 50 (W): C 176.370 176.370 177.308 -0.938 RESID 50 (W): CA 57.293 57.293 56.120 1.173 RESID 50 (W): CB 30.104 30.104 30.096 0.008 RESID 50 (W): H 8.008 8.008 7.733 0.275 RESID 51 (I): N 117.163 117.163 119.505 -2.342 RESID 51 (I): HA 4.955 4.955 4.795 0.160 RESID 51 (I): C 175.549 175.549 175.122 0.427 RESID 51 (I): CA 59.228 59.228 59.962 -0.734 RESID 51 (I): CB 42.089 42.089 40.803 1.286 RESID 51 (I): H 9.249 9.249 8.494 0.755 RESID 52 (G): N 111.812 111.812 111.495 0.317 RESID 52 (G): C 173.956 173.956 173.855 0.101 RESID 52 (G): CA 45.404 45.404 43.753 1.651 RESID 52 (G): H 8.787 8.787 8.338 0.449 RESID 53 (V): N 122.174 122.174 123.622 -1.448 RESID 53 (V): HA 4.144 4.144 4.136 0.008 RESID 53 (V): C 174.921 174.921 175.463 -0.542 RESID 53 (V): CA 60.657 60.657 61.163 -0.506 RESID 53 (V): CB 34.040 34.040 34.026 0.014 RESID 53 (V): H 7.763 7.763 8.582 -0.819 RESID 54 (D): N 125.424 125.424 126.442 -1.018 RESID 54 (D): HA 4.589 4.589 4.640 -0.051 RESID 54 (D): C 176.890 176.890 176.105 0.785 RESID 54 (D): CA 54.450 54.450 54.986 -0.536 RESID 54 (D): CB 41.173 41.173 41.298 -0.125 RESID 54 (D): H 8.425 8.425 8.601 -0.176 RESID 55 (V): N 120.335 120.335 118.248 2.087 RESID 55 (V): HA 4.168 4.168 4.360 -0.192 RESID 55 (V): C 176.785 176.785 175.357 1.428 RESID 55 (V): CA 61.919 61.919 61.273 0.646 RESID 55 (V): CB 31.790 31.790 32.596 -0.806 RESID 55 (V): H 8.215 8.215 8.242 -0.027 RESID 56 (K): N 124.881 124.881 123.001 1.880 RESID 56 (K): HA 4.202 4.202 4.308 -0.106 RESID 56 (K): C 177.828 177.828 177.636 0.192 RESID 56 (K): CA 58.003 58.003 57.283 0.720 RESID 56 (K): CB 31.637 31.637 32.162 -0.525 RESID 56 (K): H 8.331 8.331 8.351 -0.020 RESID 57 (G): N 111.152 111.152 112.639 -1.487 RESID 57 (G): C 174.253 174.253 174.209 0.044 RESID 57 (G): CA 45.360 45.360 44.755 0.605 RESID 57 (G): H 8.651 8.651 8.971 -0.320 RESID 58 (A): N 123.085 123.085 122.551 0.534 RESID 58 (A): HA 4.383 4.383 4.396 -0.013 RESID 58 (A): C 177.125 177.125 177.116 0.009 RESID 58 (A): CA 52.354 52.354 51.462 0.892 RESID 58 (A): CB 19.617 19.617 19.701 -0.084 RESID 58 (A): H 7.839 7.839 7.550 0.289 RESID 59 (S): N 115.088 115.088 115.771 -0.683 RESID 59 (S): HA 4.688 4.688 4.421 0.267 RESID 59 (S): C 171.885 171.885 173.320 -1.435 RESID 59 (S): CA 56.951 56.951 57.653 -0.702 RESID 59 (S): CB 63.123 63.123 62.940 0.183 RESID 59 (S): H 8.186 8.186 8.263 -0.077 RESID 60 (P): HA 4.349 4.349 4.365 -0.016 RESID 60 (P): C 177.660 177.660 177.697 -0.037 RESID 60 (P): CA 64.225 64.225 63.699 0.526 RESID 60 (P): CB 31.541 31.541 31.540 0.002 RESID 61 (G): N 111.997 111.997 111.247 0.750 RESID 61 (G): C 174.070 174.070 173.905 0.165 RESID 61 (G): CA 45.614 45.614 44.988 0.626 RESID 61 (G): H 8.730 8.730 8.680 0.050 RESID 62 (V): N 120.539 120.539 121.004 -0.465 RESID 62 (V): HA 4.277 4.277 3.867 0.410 RESID 62 (V): C 175.277 175.277 175.204 0.073 RESID 62 (V): CA 62.927 62.927 64.389 -1.463 RESID 62 (V): CB 31.555 31.555 31.710 -0.155 RESID 62 (V): H 7.573 7.573 7.427 0.146 RESID 63 (D): N 128.619 128.619 126.923 1.696 RESID 63 (D): HA 4.907 4.907 4.774 0.133 RESID 63 (D): C 176.177 176.177 175.332 0.845 RESID 63 (D): CA 55.855 55.855 54.698 1.157 RESID 63 (D): CB 44.275 44.275 43.980 0.295 RESID 63 (D): H 9.084 9.084 8.499 0.585 RESID 64 (V): N 115.687 115.687 117.148 -1.461 RESID 64 (V): HA 4.310 4.310 4.290 0.020 RESID 64 (V): C 172.853 172.853 173.802 -0.949 RESID 64 (V): CA 61.171 61.171 60.490 0.680 RESID 64 (V): CB 35.908 35.908 35.816 0.092 RESID 64 (V): H 7.314 7.314 7.532 -0.218 RESID 65 (V): N 124.933 124.933 123.699 1.234 RESID 65 (V): HA 5.056 5.056 4.437 0.619 RESID 65 (V): C 175.266 175.266 174.149 1.117 RESID 65 (V): CA 61.082 61.082 61.274 -0.192 RESID 65 (V): CB 36.667 36.667 34.255 2.412 RESID 65 (V): H 8.146 8.146 7.875 0.271 RESID 66 (F): N 122.916 122.916 125.795 -2.879 RESID 66 (F): HA 5.491 5.491 5.369 0.122 RESID 66 (F): C 174.371 174.371 174.682 -0.311 RESID 66 (F): CA 56.529 56.529 56.268 0.261 RESID 66 (F): CB 44.159 44.159 42.690 1.469 RESID 66 (F): H 8.469 8.469 9.444 -0.975 RESID 67 (R): N 116.381 116.381 121.614 -5.233 RESID 67 (R): HA 4.505 4.505 4.568 -0.063 RESID 67 (R): C 173.455 173.455 174.083 -0.628 RESID 67 (R): CA 53.834 53.834 54.701 -0.867 RESID 67 (R): CB 34.898 34.898 34.280 0.618 RESID 67 (R): H 9.271 9.271 8.912 0.359 RESID 68 (D): N 121.066 121.066 127.236 -6.170 RESID 68 (D): HA 4.051 4.051 4.680 -0.629 RESID 68 (D): C 176.670 176.670 176.342 0.328 RESID 68 (D): CA 54.616 54.616 53.631 0.985 RESID 68 (D): CB 42.901 42.901 41.166 1.735 RESID 68 (D): H 7.165 7.165 8.048 -0.883 RESID 69 (L): N 124.078 124.078 124.328 -0.250 RESID 69 (L): HA 4.025 4.025 4.011 0.014 RESID 69 (L): C 177.463 177.463 178.799 -1.336 RESID 69 (L): CA 57.408 57.408 57.751 -0.343 RESID 69 (L): CB 43.149 43.149 42.056 1.093 RESID 69 (L): H 8.314 8.314 8.287 0.027 RESID 70 (I): N 118.341 118.341 117.227 1.114 RESID 70 (I): HA 4.073 4.073 3.885 0.188 RESID 70 (I): C 177.093 177.093 176.479 0.614 RESID 70 (I): CA 61.858 61.858 63.722 -1.864 RESID 70 (I): CB 38.620 38.620 38.188 0.432 RESID 70 (I): H 8.178 8.178 7.995 0.183 RESID 71 (E): N 122.254 122.254 116.961 5.293 RESID 71 (E): HA 4.384 4.384 4.536 -0.152 RESID 71 (E): C 176.084 176.084 176.197 -0.113 RESID 71 (E): CA 54.808 54.808 55.180 -0.372 RESID 71 (E): CB 28.758 28.758 29.766 -1.008 RESID 71 (E): H 8.974 8.974 8.037 0.937 RESID 72 (R): N 121.414 121.414 123.307 -1.893 RESID 72 (R): HA 3.982 3.982 4.083 -0.101 RESID 72 (R): C 176.478 176.478 176.294 0.184 RESID 72 (R): CA 58.240 58.240 58.822 -0.582 RESID 72 (R): CB 29.964 29.964 30.154 -0.190 RESID 72 (R): H 8.052 8.052 8.428 -0.376 RESID 73 (D): N 117.425 117.425 116.647 0.778 RESID 73 (D): HA 4.451 4.451 4.442 0.009 RESID 73 (D): C 173.783 173.783 175.888 -2.105 RESID 73 (D): CA 55.074 55.074 55.203 -0.129 RESID 73 (D): CB 40.742 40.742 40.365 0.377 RESID 73 (D): H 8.455 8.455 8.330 0.125 RESID 74 (E): N 124.050 124.050 121.340 2.710 RESID 74 (E): HA 5.499 5.499 4.907 0.592 RESID 74 (E): C 174.110 174.110 175.040 -0.930 RESID 74 (E): CA 56.478 56.478 55.483 0.996 RESID 74 (E): CB 32.446 32.446 30.915 1.531 RESID 74 (E): H 7.773 7.773 7.569 0.204 RESID 75 (N): N 119.794 119.794 123.618 -3.824 RESID 75 (N): HA 4.763 4.763 4.834 -0.071 RESID 75 (N): C 171.893 171.893 173.021 -1.128 RESID 75 (N): CA 52.963 52.963 52.715 0.248 RESID 75 (N): CB 42.369 42.369 42.790 -0.421 RESID 75 (N): H 8.891 8.891 8.698 0.193 RESID 76 (L): N 116.438 116.438 124.363 -7.925 RESID 76 (L): HA 5.341 5.341 4.959 0.382 RESID 76 (L): C 174.630 174.630 174.484 0.146 RESID 76 (L): CA 52.828 52.828 53.571 -0.743 RESID 76 (L): CB 45.879 45.879 45.380 0.499 RESID 76 (L): H 9.166 9.166 8.038 1.128 RESID 77 (S): N 114.543 114.543 121.034 -6.491 RESID 77 (S): HA 5.432 5.432 5.030 0.402 RESID 77 (S): C 172.602 172.602 172.422 0.180 RESID 77 (S): CA 56.593 56.593 57.481 -0.888 RESID 77 (S): CB 66.720 66.720 66.487 0.233 RESID 77 (S): H 8.352 8.352 8.758 -0.406 RESID 78 (V): N 122.017 122.017 118.573 3.444 RESID 78 (V): HA 4.969 4.969 4.821 0.148 RESID 78 (V): C 174.861 174.861 174.238 0.623 RESID 78 (V): CA 61.184 61.184 60.301 0.883 RESID 78 (V): CB 33.312 33.312 33.888 -0.576 RESID 78 (V): H 8.306 8.306 8.519 -0.213 RESID 79 (I): N 128.458 128.458 125.719 2.739 RESID 79 (I): HA 4.721 4.721 4.759 -0.038 RESID 79 (I): C 175.639 175.639 174.624 1.015 RESID 79 (I): CA 60.244 60.244 60.227 0.017 RESID 79 (I): CB 41.286 41.286 40.633 0.653 RESID 79 (I): H 9.193 9.193 7.871 1.322 RESID 80 (I): N 129.957 129.957 127.269 2.688 RESID 80 (I): HA 5.042 5.042 5.189 -0.147 RESID 80 (I): C 175.727 175.727 174.858 0.869 RESID 80 (I): CA 60.158 60.158 58.157 2.001 RESID 80 (I): CB 39.777 39.777 39.353 0.424 RESID 80 (I): H 9.140 9.140 9.027 0.113 RESID 81 (S): N 122.084 122.084 119.285 2.799 RESID 81 (S): HA 4.878 4.878 4.831 0.047 RESID 81 (S): C 172.933 172.933 172.220 0.713 RESID 81 (S): CA 56.689 56.689 56.081 0.608 RESID 81 (S): CB 65.862 65.862 65.851 0.011 RESID 81 (S): H 9.079 9.079 8.676 0.403 RESID 82 (E): N 121.983 121.983 122.973 -0.990 RESID 82 (E): HA 4.592 4.592 4.757 -0.165 RESID 82 (E): C 176.501 176.501 175.967 0.534 RESID 82 (E): CA 56.841 56.841 54.702 2.139 RESID 82 (E): CB 30.510 30.510 31.259 -0.749 RESID 82 (E): H 8.664 8.664 8.464 0.200 RESID 83 (I): N 121.194 121.194 120.265 0.929 RESID 83 (I): HA 4.577 4.577 4.645 -0.068 RESID 83 (I): C 173.233 173.233 173.992 -0.759 RESID 83 (I): CA 58.798 58.798 57.921 0.877 RESID 83 (I): CB 39.488 39.488 38.268 1.220 RESID 83 (I): H 8.271 8.271 7.872 0.399 RESID 84 (P): HA 4.451 4.451 4.524 -0.073 RESID 84 (P): C 177.697 177.697 177.663 0.034 RESID 84 (P): CA 63.197 63.197 62.696 0.501 RESID 84 (P): CB 32.065 32.065 32.438 -0.373 RESID 85 (S): N 116.018 116.018 118.183 -2.165 RESID 85 (S): HA 4.149 4.149 4.172 -0.023 RESID 85 (S): C 174.387 174.387 175.342 -0.955 RESID 85 (S): CA 60.348 60.348 60.449 -0.101 RESID 85 (S): CB 63.402 63.402 63.112 0.290 RESID 85 (S): H 8.465 8.465 8.578 -0.113 RESID 86 (D): N 118.568 118.568 119.188 -0.620 RESID 86 (D): HA 4.558 4.558 4.544 0.014 RESID 86 (D): C 175.732 175.732 175.880 -0.148 RESID 86 (D): CA 53.810 53.810 55.181 -1.371 RESID 86 (D): CB 40.218 40.218 41.203 -0.985 RESID 86 (D): H 8.531 8.531 8.354 0.177 RESID 87 (K): N 119.225 119.225 117.231 1.994 RESID 87 (K): HA 4.682 4.682 4.746 -0.064 RESID 87 (K): C 175.814 175.814 174.826 0.988 RESID 87 (K): CA 54.861 54.861 55.268 -0.407 RESID 87 (K): CB 33.706 33.706 35.416 -1.710 RESID 87 (K): H 7.653 7.653 7.414 0.239 RESID 88 (T): N 113.175 113.175 113.500 -0.325 RESID 88 (T): HA 4.529 4.529 4.554 -0.025 RESID 88 (T): C 175.278 175.278 175.598 -0.320 RESID 88 (T): CA 60.699 60.699 59.851 0.848 RESID 88 (T): CB 70.710 70.710 71.317 -0.607 RESID 88 (T): H 8.608 8.608 7.858 0.750 RESID 89 (L): N 121.978 121.978 122.559 -0.581 RESID 89 (L): HA 3.937 3.937 3.953 -0.016 RESID 89 (L): C 177.698 177.698 177.821 -0.123 RESID 89 (L): CA 57.764 57.764 58.344 -0.580 RESID 89 (L): CB 42.495 42.495 41.834 0.660 RESID 89 (L): H 7.998 7.998 8.887 -0.889 RESID 90 (T): N 106.680 106.680 108.668 -1.988 RESID 90 (T): HA 4.221 4.221 4.061 0.160 RESID 90 (T): C 176.248 176.248 175.209 1.039 RESID 90 (T): CA 63.648 63.648 64.902 -1.254 RESID 90 (T): CB 68.620 68.620 68.571 0.049 RESID 90 (T): H 7.798 7.798 7.923 -0.125 RESID 91 (D): N 120.626 120.626 120.410 0.216 RESID 91 (D): HA 4.610 4.610 4.547 0.063 RESID 91 (D): C 177.133 177.133 178.009 -0.876 RESID 91 (D): CA 55.601 55.601 55.840 -0.239 RESID 91 (D): CB 41.673 41.673 40.732 0.941 RESID 91 (D): H 7.805 7.805 8.158 -0.353 RESID 92 (L): N 120.238 120.238 119.831 0.407 RESID 92 (L): HA 4.221 4.221 4.006 0.215 RESID 92 (L): C 176.907 176.907 176.471 0.436 RESID 92 (L): CA 55.643 55.643 56.626 -0.983 RESID 92 (L): CB 41.324 41.324 42.794 -1.470 RESID 92 (L): H 8.182 8.182 8.158 0.024 RESID 93 (G): N 105.772 105.772 100.735 5.037 RESID 93 (G): C 173.853 173.853 171.809 2.044 RESID 93 (G): CA 44.028 44.028 44.894 -0.866 RESID 93 (G): H 7.713 7.713 7.332 0.381 RESID 94 (T): N 111.354 111.354 109.543 1.811 RESID 94 (T): HA 4.426 4.426 4.788 -0.362 RESID 94 (T): C 174.396 174.396 176.010 -1.614 RESID 94 (T): CA 61.220 61.220 60.147 1.073 RESID 94 (T): CB 71.400 71.400 71.845 -0.445 RESID 94 (T): H 8.842 8.842 8.189 0.653 RESID 95 (A): N 122.586 122.586 123.494 -0.908 RESID 95 (A): HA 3.326 3.326 3.944 -0.618 RESID 95 (A): C 179.120 179.120 179.486 -0.366 RESID 95 (A): CA 55.624 55.624 55.674 -0.050 RESID 95 (A): CB 16.979 16.979 17.628 -0.649 RESID 95 (A): H 8.861 8.861 8.927 -0.066 RESID 96 (T): N 110.298 110.298 114.614 -4.316 RESID 96 (T): HA 3.479 3.479 3.985 -0.506 RESID 96 (T): C 175.297 175.297 176.757 -1.460 RESID 96 (T): CA 66.314 66.314 66.799 -0.485 RESID 96 (T): CB 68.335 68.335 68.455 -0.120 RESID 96 (T): H 7.757 7.757 7.732 0.025 RESID 97 (D): N 122.829 122.829 122.726 0.103 RESID 97 (D): HA 4.412 4.412 4.629 -0.217 RESID 97 (D): C 179.693 179.693 178.769 0.924 RESID 97 (D): CA 57.994 57.994 57.279 0.715 RESID 97 (D): CB 40.531 40.531 40.792 -0.261 RESID 97 (D): H 7.448 7.448 8.060 -0.612 RESID 98 (V): N 121.175 121.175 119.484 1.691 RESID 98 (V): HA 3.482 3.482 3.721 -0.239 RESID 98 (V): C 178.667 178.667 178.184 0.483 RESID 98 (V): CA 66.557 66.557 66.323 0.234 RESID 98 (V): CB 31.508 31.508 31.739 -0.231 RESID 98 (V): H 8.390 8.390 8.767 -0.377 RESID 99 (G): N 108.920 108.920 107.988 0.932 RESID 99 (G): C 175.133 175.133 176.093 -0.960 RESID 99 (G): CA 49.050 49.050 47.384 1.666 RESID 99 (G): H 8.630 8.630 7.893 0.737 RESID 100 (Y): N 121.598 121.598 122.174 -0.576 RESID 100 (Y): HA 4.328 4.328 4.327 0.001 RESID 100 (Y): C 179.383 179.383 178.567 0.816 RESID 100 (Y): CA 61.739 61.739 61.496 0.243 RESID 100 (Y): CB 37.099 37.099 38.221 -1.122 RESID 100 (Y): H 8.880 8.880 7.914 0.966 RESID 101 (R): N 121.436 121.436 118.868 2.568 RESID 101 (R): HA 4.087 4.087 4.022 0.065 RESID 101 (R): C 178.906 178.906 178.732 0.174 RESID 101 (R): CA 59.547 59.547 58.798 0.749 RESID 101 (R): CB 29.623 29.623 29.648 -0.025 RESID 101 (R): H 8.102 8.102 8.286 -0.184 RESID 102 (F): N 121.581 121.581 122.524 -0.943 RESID 102 (F): HA 4.387 4.387 4.211 0.176 RESID 102 (F): C 177.731 177.731 177.259 0.472 RESID 102 (F): CA 60.006 60.006 61.398 -1.393 RESID 102 (F): CB 38.241 38.241 38.958 -0.717 RESID 102 (F): H 8.511 8.511 8.624 -0.113 RESID 103 (M): N 117.909 117.909 118.088 -0.179 RESID 103 (M): HA 3.850 3.850 3.787 0.063 RESID 103 (M): C 178.063 178.063 178.308 -0.245 RESID 103 (M): CA 57.352 57.352 57.590 -0.238 RESID 103 (M): CB 33.654 33.654 31.062 2.592 RESID 103 (M): H 8.350 8.350 7.772 0.578 RESID 104 (K): N 118.874 118.874 120.087 -1.213 RESID 104 (K): HA 4.004 4.004 3.928 0.076 RESID 104 (K): C 177.910 177.910 178.853 -0.943 RESID 104 (K): CA 59.448 59.448 60.027 -0.579 RESID 104 (K): CB 31.685 31.685 32.298 -0.613 RESID 104 (K): H 7.578 7.578 7.728 -0.150 RESID 105 (T): N 114.567 114.567 116.470 -1.903 RESID 105 (T): HA 3.949 3.949 4.114 -0.165 RESID 105 (T): C 176.912 176.912 176.715 0.197 RESID 105 (T): CA 66.108 66.108 66.861 -0.753 RESID 105 (T): CB 68.909 68.909 68.439 0.470 RESID 105 (T): H 7.667 7.667 7.926 -0.259 RESID 106 (V): N 122.160 122.160 119.938 2.222 RESID 106 (V): HA 3.491 3.491 3.358 0.133 RESID 106 (V): C 178.950 178.950 177.793 1.157 RESID 106 (V): CA 65.824 65.824 65.804 0.020 RESID 106 (V): CB 31.509 31.509 30.991 0.518 RESID 106 (V): H 7.600 7.600 7.965 -0.365 RESID 107 (N): N 120.741 120.741 119.028 1.713 RESID 107 (N): HA 4.490 4.490 4.332 0.158 RESID 107 (N): C 178.483 178.483 177.317 1.166 RESID 107 (N): CA 55.942 55.942 55.675 0.268 RESID 107 (N): CB 37.890 37.890 37.664 0.226 RESID 107 (N): H 8.501 8.501 8.336 0.165 RESID 108 (D): N 121.211 121.211 119.745 1.466 RESID 108 (D): HA 4.480 4.480 4.312 0.168 RESID 108 (D): C 177.598 177.598 177.191 0.407 RESID 108 (D): CA 56.367 56.367 56.870 -0.503 RESID 108 (D): CB 40.242 40.242 40.078 0.164 RESID 108 (D): H 8.824 8.824 8.534 0.290 RESID 109 (A): N 121.181 121.181 119.903 1.278 RESID 109 (A): HA 4.392 4.392 4.121 0.271 RESID 109 (A): C 177.936 177.936 178.320 -0.384 RESID 109 (A): CA 52.692 52.692 53.802 -1.110 RESID 109 (A): CB 18.889 18.889 19.292 -0.403 RESID 109 (A): H 7.507 7.507 7.444 0.063 RESID 110 (S): N 113.785 113.785 113.056 0.729 RESID 110 (S): HA 4.537 4.537 4.610 -0.073 RESID 110 (S): C 174.252 174.252 175.137 -0.885 RESID 110 (S): CA 58.565 58.565 57.413 1.152 RESID 110 (S): CB 64.795 64.795 64.121 0.674 RESID 110 (S): H 7.611 7.611 7.721 -0.110 RESID 111 (Q): N 119.994 119.994 122.846 -2.852 RESID 111 (Q): HA 4.423 4.423 4.117 0.306 RESID 111 (Q): C 176.441 176.441 177.522 -1.081 RESID 111 (Q): CA 55.792 55.792 58.810 -3.018 RESID 111 (Q): CB 28.843 28.843 28.601 0.242 RESID 111 (Q): H 8.414 8.414 8.347 0.067 RESID 112 (G): N 107.948 107.948 107.192 0.756 RESID 112 (G): C 174.406 174.406 175.249 -0.843 RESID 112 (G): CA 45.942 45.942 46.824 -0.881 RESID 112 (G): H 8.467 8.467 8.568 -0.101 RESID 113 (D): N 119.500 119.500 119.570 -0.070 RESID 113 (D): HA 4.556 4.556 4.774 -0.218 RESID 113 (D): C 175.438 175.438 175.975 -0.537 RESID 113 (D): CA 54.680 54.680 54.531 0.149 RESID 113 (D): CB 40.194 40.194 42.581 -2.387 RESID 113 (D): H 8.423 8.423 7.862 0.561 RESID 114 (R): N 118.992 118.992 120.370 -1.378 RESID 114 (R): HA 5.061 5.061 4.295 0.766 RESID 114 (R): C 175.699 175.699 174.890 0.809 RESID 114 (R): CA 55.043 55.043 56.555 -1.512 RESID 114 (R): CB 32.640 32.640 31.062 1.578 RESID 114 (R): H 7.507 7.507 7.721 -0.214 RESID 115 (Q): N 121.149 121.149 120.725 0.424 RESID 115 (Q): HA 4.669 4.669 4.635 0.034 RESID 115 (Q): C 173.696 173.696 173.911 -0.215 RESID 115 (Q): CA 54.557 54.557 54.437 0.120 RESID 115 (Q): CB 32.073 32.073 33.490 -1.417 RESID 115 (Q): H 8.814 8.814 8.078 0.736 RESID 116 (A): N 129.789 129.789 126.967 2.822 RESID 116 (A): HA 5.316 5.316 5.199 0.117 RESID 116 (A): C 176.503 176.503 176.385 0.118 RESID 116 (A): CA 50.814 50.814 50.307 0.507 RESID 116 (A): CB 21.042 21.042 20.444 0.598 RESID 116 (A): H 9.836 9.836 8.549 1.287 RESID 117 (E): N 122.780 122.780 123.674 -0.894 RESID 117 (E): HA 4.603 4.603 4.604 -0.001 RESID 117 (E): C 174.361 174.361 175.091 -0.730 RESID 117 (E): CA 54.320 54.320 54.619 -0.299 RESID 117 (E): CB 33.312 33.312 33.004 0.308 RESID 117 (E): H 9.252 9.252 8.339 0.913 RESID 118 (L): N 127.043 127.043 128.922 -1.879 RESID 118 (L): HA 4.307 4.307 4.399 -0.092 RESID 118 (L): C 176.338 176.338 176.554 -0.216 RESID 118 (L): CA 55.522 55.522 55.185 0.337 RESID 118 (L): CB 42.641 42.641 41.988 0.653 RESID 118 (L): H 8.765 8.765 8.811 -0.046 RESID 119 (I): N 128.101 128.101 127.979 0.122 RESID 119 (I): HA 4.096 4.096 3.859 0.237 RESID 119 (I): C 175.634 175.634 176.641 -1.007 RESID 119 (I): CA 62.403 62.403 63.271 -0.868 RESID 119 (I): CB 39.058 39.058 38.557 0.501 RESID 119 (I): H 9.244 9.244 8.683 0.561 RESID 120 (N): N 114.715 114.715 114.249 0.466 RESID 120 (N): HA 4.955 4.955 4.737 0.218 RESID 120 (N): C 172.326 172.326 172.660 -0.334 RESID 120 (N): CA 53.373 53.373 53.314 0.059 RESID 120 (N): CB 42.887 42.887 41.360 1.527 RESID 120 (N): H 7.989 7.989 7.853 0.136 RESID 121 (A): N 125.011 125.011 122.331 2.680 RESID 121 (A): HA 5.457 5.457 5.271 0.186 RESID 121 (A): C 175.068 175.068 175.618 -0.550 RESID 121 (A): CA 51.359 51.359 51.389 -0.030 RESID 121 (A): CB 22.409 22.409 22.090 0.319 RESID 121 (A): H 8.182 8.182 8.394 -0.212 RESID 122 (E): N 121.148 121.148 119.748 1.400 RESID 122 (E): HA 4.695 4.695 4.539 0.156 RESID 122 (E): C 173.666 173.666 174.110 -0.444 RESID 122 (E): CA 55.093 55.093 54.777 0.316 RESID 122 (E): CB 34.510 34.510 34.582 -0.072 RESID 122 (E): H 8.817 8.817 8.638 0.179 RESID 123 (A): N 124.441 124.441 123.155 1.286 RESID 123 (A): HA 5.527 5.527 5.446 0.081 RESID 123 (A): C 176.479 176.479 176.532 -0.053 RESID 123 (A): CA 51.131 51.131 50.770 0.360 RESID 123 (A): CB 22.851 22.851 21.834 1.017 RESID 123 (A): H 8.860 8.860 8.373 0.487 RESID 124 (R): N 120.892 120.892 120.537 0.355 RESID 124 (R): HA 4.823 4.823 4.731 0.092 RESID 124 (R): C 172.820 172.820 174.656 -1.836 RESID 124 (R): CA 54.772 54.772 54.877 -0.105 RESID 124 (R): CB 33.270 33.270 34.257 -0.987 RESID 124 (R): H 9.209 9.209 8.958 0.251 RESID 125 (D): N 122.706 122.706 123.039 -0.333 RESID 125 (D): HA 5.239 5.239 5.466 -0.227 RESID 125 (D): C 176.097 176.097 175.682 0.415 RESID 125 (D): CA 52.944 52.944 52.561 0.383 RESID 125 (D): CB 43.138 43.138 41.383 1.756 RESID 125 (D): H 8.633 8.633 8.635 -0.002 RESID 126 (E): N 126.120 126.120 122.883 3.237 RESID 126 (E): HA 4.705 4.705 4.638 0.067 RESID 126 (E): C 175.768 175.768 176.354 -0.586 RESID 126 (E): CA 55.017 55.017 55.408 -0.391 RESID 126 (E): CB 30.424 30.424 33.749 -3.325 RESID 126 (E): H 9.152 9.152 9.206 -0.054 RESID 127 (D): N 126.277 126.277 123.530 2.747 RESID 127 (D): HA 4.354 4.354 4.385 -0.031 RESID 127 (D): C 175.414 175.414 176.742 -1.328 RESID 127 (D): CA 55.390 55.390 54.692 0.698 RESID 127 (D): CB 40.242 40.242 40.390 -0.148 RESID 127 (D): H 9.067 9.067 9.193 -0.126 RESID 128 (G): N 106.859 106.859 103.972 2.887 RESID 128 (G): C 173.761 173.761 174.106 -0.345 RESID 128 (G): CA 45.242 45.242 45.271 -0.029 RESID 128 (G): H 9.008 9.008 8.326 0.682 RESID 129 (Q): N 123.033 123.033 120.300 2.733 RESID 129 (Q): HA 4.383 4.383 4.523 -0.140 RESID 129 (Q): C 173.901 173.901 174.266 -0.365 RESID 129 (Q): CA 53.936 53.936 54.031 -0.095 RESID 129 (Q): CB 29.183 29.183 30.800 -1.617 RESID 129 (Q): H 7.825 7.825 8.280 -0.455 RESID 130 (V): N 128.263 128.263 126.041 2.222 RESID 130 (V): HA 4.872 4.872 4.785 0.087 RESID 130 (V): C 175.591 175.591 174.597 0.994 RESID 130 (V): CA 62.103 62.103 61.223 0.880 RESID 130 (V): CB 32.373 32.373 33.358 -0.985 RESID 130 (V): H 8.330 8.330 8.348 -0.018 RESID 131 (Y): N 126.702 126.702 124.665 2.037 RESID 131 (Y): HA 5.050 5.050 4.850 0.200 RESID 131 (Y): C 175.477 175.477 174.882 0.595 RESID 131 (Y): CA 56.423 56.423 56.187 0.236 RESID 131 (Y): CB 41.489 41.489 40.692 0.797 RESID 131 (Y): H 9.136 9.136 9.145 -0.009 RESID 132 (Y): N 121.626 121.626 123.521 -1.895 RESID 132 (Y): HA 5.830 5.830 5.126 0.704 RESID 132 (Y): C 175.368 175.368 175.673 -0.305 RESID 132 (Y): CA 54.068 54.068 55.895 -1.827 RESID 132 (Y): CB 39.317 39.317 40.267 -0.950 RESID 132 (Y): H 9.577 9.577 9.638 -0.061 RESID 133 (T): N 120.018 120.018 121.742 -1.724 RESID 133 (T): HA 5.486 5.486 4.578 0.908 RESID 133 (T): C 174.327 174.327 172.839 1.488 RESID 133 (T): CA 61.648 61.648 62.075 -0.427 RESID 133 (T): CB 69.622 69.622 70.004 -0.382 RESID 133 (T): H 9.351 9.351 9.365 -0.014 RESID 134 (L): N 127.249 127.249 128.341 -1.092 RESID 134 (L): HA 5.295 5.295 4.755 0.540 RESID 134 (L): C 174.347 174.347 174.426 -0.079 RESID 134 (L): CA 52.628 52.628 54.280 -1.652 RESID 134 (L): CB 44.535 44.535 44.893 -0.358 RESID 134 (L): H 10.010 10.010 9.482 0.528 RESID 135 (E): N 124.969 124.969 125.323 -0.354 RESID 135 (E): HA 5.578 5.578 4.777 0.801 RESID 135 (E): C 175.635 175.635 174.749 0.886 RESID 135 (E): CA 54.139 54.139 54.865 -0.726 RESID 135 (E): CB 32.163 32.163 32.678 -0.515 RESID 135 (E): H 9.109 9.109 8.928 0.181 RESID 136 (Y): N 125.868 125.868 122.779 3.089 RESID 136 (Y): HA 5.275 5.275 5.634 -0.359 RESID 136 (Y): C 170.317 170.317 172.678 -2.361 RESID 136 (Y): CA 56.011 56.011 55.952 0.059 RESID 136 (Y): CB 42.516 42.516 42.134 0.382 RESID 136 (Y): H 8.973 8.973 8.518 0.455 RESID 137 (R): N 115.256 115.256 116.812 -1.556 RESID 137 (R): HA 5.077 5.077 4.408 0.669 RESID 137 (R): C 173.643 173.643 174.076 -0.433 RESID 137 (R): CA 53.123 53.123 54.512 -1.389 RESID 137 (R): CB 33.185 33.185 34.219 -1.034 RESID 137 (R): H 8.920 8.920 8.517 0.403 RESID 138 (V): N 119.767 119.767 120.893 -1.126 RESID 138 (V): HA 4.786 4.786 4.500 0.286 RESID 138 (V): C 174.355 174.355 174.704 -0.349 RESID 138 (V): CA 61.783 61.783 61.520 0.263 RESID 138 (V): CB 34.162 34.162 33.516 0.646 RESID 138 (V): H 8.430 8.430 8.433 -0.003 RESID 139 (L): N 129.915 129.915 125.583 4.332 RESID 139 (L): HA 5.085 5.085 5.097 -0.012 RESID 139 (L): C 176.376 176.376 174.636 1.740 RESID 139 (L): CA 54.659 54.659 54.193 0.466 RESID 139 (L): CB 44.122 44.122 45.270 -1.148 RESID 139 (L): H 9.333 9.333 8.448 0.885 RESID 140 (V): N 120.956 120.956 121.955 -0.999 RESID 140 (V): HA 4.375 4.375 4.491 -0.116 RESID 140 (V): C 177.264 177.264 177.252 0.012 RESID 140 (V): CA 61.468 61.468 60.505 0.963 RESID 140 (V): CB 32.874 32.874 32.623 0.251 RESID 140 (V): H 8.655 8.655 7.985 0.670 RESID 141 (G): N 119.059 119.059 118.620 0.439 RESID 141 (G): C 174.482 174.482 174.009 0.473 RESID 141 (G): CA 47.168 47.168 46.709 0.459 RESID 141 (G): H 8.940 8.940 8.662 0.278 RESID 142 (D): N 124.652 124.652 123.232 1.420 RESID 142 (D): HA 4.634 4.634 4.598 0.036 RESID 142 (D): C 175.588 175.588 175.088 0.500 RESID 142 (D): CA 54.390 54.390 53.192 1.198 RESID 142 (D): CB 41.264 41.264 40.755 0.509 RESID 142 (D): H 8.722 8.722 8.439 0.283 RESID 143 (N): N 118.203 118.203 118.762 -0.559 RESID 143 (N): HA 4.927 4.927 4.867 0.060 RESID 143 (N): C 174.095 174.095 173.381 0.714 RESID 143 (N): CA 52.406 52.406 52.848 -0.442 RESID 143 (N): CB 41.063 41.063 41.880 -0.818 RESID 143 (N): H 8.023 8.023 7.962 0.061 RESID 144 (V): N 123.424 123.424 121.676 1.748 RESID 144 (V): HA 4.080 4.080 3.998 0.082 RESID 144 (V): C 175.767 175.767 175.290 0.477 RESID 144 (V): CA 63.309 63.309 61.729 1.580 RESID 144 (V): H 8.857 8.857 8.483 0.374 RESID 145 (E): N 130.709 130.709 129.366 1.343 RESID 145 (E): HA 4.405 4.405 4.206 0.199 RESID 145 (E): C 176.522 176.522 176.364 0.158 RESID 145 (E): CA 57.964 57.964 58.535 -0.571 RESID 145 (E): CB 32.355 32.355 30.831 1.524 RESID 145 (E): H 9.487 9.487 8.999 0.488 RESID 146 (R): N 113.222 113.222 113.458 -0.236 RESID 146 (R): HA 5.061 5.061 4.597 0.464 RESID 146 (R): C 172.055 172.055 173.650 -1.595 RESID 146 (R): CA 54.381 54.381 55.357 -0.976 RESID 146 (R): CB 32.991 32.991 31.499 1.492 RESID 146 (R): H 7.657 7.657 7.626 0.031 RESID 147 (H): N 125.158 125.158 117.297 7.861 RESID 147 (H): HA 4.632 4.632 4.459 0.173 RESID 147 (H): C 172.407 172.407 173.131 -0.724 RESID 147 (H): CA 54.196 54.196 55.830 -1.633 RESID 147 (H): CB 31.936 31.936 31.104 0.832 RESID 147 (H): H 9.295 9.295 8.522 0.773 RESID 148 (D): N 122.383 122.383 121.020 1.363 RESID 148 (D): HA 6.127 6.127 4.910 1.216 RESID 148 (D): C 174.350 174.350 173.516 0.834 RESID 148 (D): CA 51.947 51.947 52.822 -0.875 RESID 148 (D): CB 42.968 42.968 44.360 -1.392 RESID 148 (D): H 8.879 8.879 8.229 0.650 RESID 149 (L): N 121.444 121.444 124.038 -2.594 RESID 149 (L): HA 5.289 5.289 4.826 0.463 RESID 149 (L): C 174.289 174.289 174.180 0.109 RESID 149 (L): CA 53.858 53.858 53.263 0.596 RESID 149 (L): CB 47.868 47.868 46.022 1.846 RESID 149 (L): H 8.916 8.916 8.119 0.797 RESID 150 (A): N 128.498 128.498 128.035 0.463 RESID 150 (A): HA 6.030 6.030 5.607 0.423 RESID 150 (A): C 176.044 176.044 175.262 0.782 RESID 150 (A): CA 49.401 49.401 50.286 -0.885 RESID 150 (A): CB 21.823 21.823 23.148 -1.325 RESID 150 (A): H 9.920 9.920 9.394 0.526 RESID 151 (S): N 116.937 116.937 116.151 0.786 RESID 151 (S): HA 5.812 5.812 5.477 0.335 RESID 151 (S): C 173.367 173.367 172.855 0.512 RESID 151 (S): CA 56.394 56.394 56.040 0.354 RESID 151 (S): CB 65.448 65.448 65.758 -0.310 RESID 151 (S): H 9.360 9.360 8.853 0.507 RESID 152 (V): N 126.011 126.011 127.543 -1.532 RESID 152 (V): HA 5.409 5.409 4.731 0.678 RESID 152 (V): C 175.735 175.735 174.959 0.776 RESID 152 (V): CA 60.163 60.163 61.268 -1.105 RESID 152 (V): CB 35.920 35.920 34.548 1.372 RESID 152 (V): H 9.558 9.558 9.250 0.308 RESID 153 (T): N 118.998 118.998 122.234 -3.236 RESID 153 (T): HA 4.723 4.723 4.815 -0.092 RESID 153 (T): C 171.746 171.746 173.074 -1.328 RESID 153 (T): CA 61.221 61.221 61.097 0.124 RESID 153 (T): CB 69.300 69.300 72.391 -3.091 RESID 153 (T): H 8.960 8.960 9.157 -0.197 RESID 154 (T): N 109.883 109.883 115.100 -5.217 RESID 154 (T): HA 5.636 5.636 5.312 0.324 RESID 154 (T): C 173.904 173.904 173.408 0.496 RESID 154 (T): CA 58.391 58.391 59.859 -1.468 RESID 154 (T): CB 71.387 71.387 70.717 0.670 RESID 154 (T): H 7.940 7.940 8.538 -0.598 RESID 155 (N): N 115.138 115.138 120.159 -5.021 RESID 155 (N): HA 4.906 4.906 4.706 0.200 RESID 155 (N): C 174.994 174.994 174.871 0.123 RESID 155 (N): CA 54.345 54.345 53.245 1.100 RESID 155 (N): CB 41.807 41.807 40.904 0.903 RESID 155 (N): H 8.938 8.938 8.772 0.166 RESID 156 (R): N 125.040 125.040 126.680 -1.640 RESID 156 (R): HA 3.957 3.957 4.016 -0.059 RESID 156 (R): C 175.870 175.870 175.729 0.141 RESID 156 (R): CA 57.124 57.124 57.348 -0.224 RESID 156 (R): CB 27.659 27.659 28.779 -1.120 RESID 156 (R): H 9.364 9.364 9.013 0.351 RESID 157 (G): N 104.408 104.408 102.710 1.698 RESID 157 (G): C 173.563 173.563 173.886 -0.323 RESID 157 (G): CA 45.821 45.821 45.236 0.585 RESID 157 (G): H 8.862 8.862 8.437 0.425 RESID 158 (K): N 117.999 117.999 120.074 -2.075 RESID 158 (K): HA 4.960 4.960 4.762 0.198 RESID 158 (K): C 174.527 174.527 175.032 -0.505 RESID 158 (K): CA 53.722 53.722 54.104 -0.382 RESID 158 (K): CB 34.864 34.864 34.098 0.766 RESID 158 (K): H 7.718 7.718 7.720 -0.002 RESID 159 (L): N 124.332 124.332 126.735 -2.403 RESID 159 (L): HA 4.630 4.630 4.698 -0.068 RESID 159 (L): C 175.337 175.337 175.476 -0.139 RESID 159 (L): CA 54.238 54.238 54.214 0.024 RESID 159 (L): CB 43.872 43.872 43.247 0.625 RESID 159 (L): H 9.006 9.006 9.123 -0.117 RESID 160 (I): N 128.619 128.619 127.665 0.954 RESID 160 (I): HA 4.729 4.729 4.424 0.305 RESID 160 (I): C 173.414 173.414 174.832 -1.418 RESID 160 (I): CA 61.233 61.233 58.467 2.766 RESID 160 (I): CB 40.184 40.184 37.619 2.565 RESID 160 (I): H 9.129 9.129 9.416 -0.287 RESID 161 (T): N 122.266 122.266 124.172 -1.906 RESID 161 (T): HA 4.797 4.797 5.134 -0.337 RESID 161 (T): C 171.903 171.903 173.469 -1.566 RESID 161 (T): CA 61.666 61.666 61.346 0.320 RESID 161 (T): CB 70.025 70.025 70.939 -0.913 RESID 161 (T): H 8.818 8.818 8.326 0.492 RESID 162 (F): N 130.742 130.742 127.591 3.151 RESID 162 (F): HA 4.790 4.790 4.676 0.114 RESID 162 (F): C 173.404 173.404 173.315 0.089 RESID 162 (F): CA 55.220 55.220 56.848 -1.628 RESID 162 (F): CB 39.740 39.740 42.082 -2.342 RESID 162 (F): H 9.219 9.219 9.041 0.178 RESID 163 (D): N 127.154 127.154 127.386 -0.232 RESID 163 (D): HA 4.956 4.956 5.349 -0.393 RESID 163 (D): C 174.933 174.933 174.288 0.645 RESID 163 (D): CA 53.410 53.410 52.529 0.881 RESID 163 (D): CB 43.324 43.324 43.941 -0.617 RESID 163 (D): H 8.862 8.862 8.331 0.531 RESID 164 (L): N 131.658 131.658 126.706 4.952 RESID 164 (L): HA 4.595 4.595 4.837 -0.242 RESID 164 (L): C 174.511 174.511 175.917 -1.406 RESID 164 (L): CA 53.971 53.971 54.209 -0.238 RESID 164 (L): CB 43.097 43.097 45.184 -2.087 RESID 164 (L): H 8.938 8.938 8.874 0.064 RESID 165 (S): N 114.966 114.966 118.307 -3.341 RESID 165 (S): HA 5.186 5.186 5.168 0.018 RESID 165 (S): C 173.417 173.417 173.462 -0.045 RESID 165 (S): CA 56.600 56.600 58.195 -1.595 RESID 165 (S): CB 67.205 67.205 66.325 0.880 RESID 165 (S): H 8.995 8.995 8.759 0.236 RESID 166 (T): N 118.620 118.620 119.709 -1.089 RESID 166 (T): HA 5.144 5.144 4.749 0.395 RESID 166 (T): C 173.151 173.151 174.008 -0.857 RESID 166 (T): CA 60.362 60.362 61.670 -1.308 RESID 166 (T): CB 69.214 69.214 72.609 -3.395 RESID 166 (T): H 8.614 8.614 8.186 0.428 RESID 167 (A): N 124.595 124.595 125.892 -1.297 RESID 167 (A): HA 4.605 4.605 4.347 0.258 RESID 167 (A): C 179.460 179.460 178.263 1.197 RESID 167 (A): CA 51.556 51.556 52.543 -0.987 RESID 167 (A): CB 20.258 20.258 19.473 0.785 RESID 167 (A): H 8.107 8.107 8.655 -0.548 RESID 168 (E): N 123.906 123.906 121.588 2.318 RESID 168 (E): HA 4.498 4.498 4.051 0.447 RESID 168 (E): C 178.587 178.587 177.978 0.609 RESID 168 (E): CA 58.946 58.946 59.291 -0.345 RESID 168 (E): CB 28.707 28.707 29.178 -0.471 RESID 168 (E): H 8.471 8.471 9.146 -0.675 RESID 169 (D): N 114.005 114.005 118.928 -4.923 RESID 169 (D): HA 4.483 4.483 4.452 0.031 RESID 169 (D): C 177.260 177.260 177.456 -0.196 RESID 169 (D): CA 55.918 55.918 56.237 -0.319 RESID 169 (D): CB 40.085 40.085 40.005 0.080 RESID 169 (D): H 8.575 8.575 8.806 -0.231 RESID 170 (R): N 118.283 118.283 117.039 1.244 RESID 170 (R): HA 4.331 4.331 4.716 -0.385 RESID 170 (R): C 177.094 177.094 176.950 0.144 RESID 170 (R): CA 55.836 55.836 54.433 1.403 RESID 170 (R): CB 31.984 31.984 30.649 1.335 RESID 170 (R): H 7.663 7.663 7.590 0.073 RESID 171 (W): N 122.336 122.336 123.811 -1.475 RESID 171 (W): HA 3.910 3.910 4.508 -0.598 RESID 171 (W): C 175.820 175.820 176.290 -0.470 RESID 171 (W): CA 60.876 60.876 62.355 -1.479 RESID 171 (W): CB 29.408 29.408 29.220 0.188 RESID 171 (W): H 7.689 7.689 7.960 -0.271 RESID 172 (D): N 114.179 114.179 117.021 -2.842 RESID 172 (D): HA 4.017 4.017 4.480 -0.463 RESID 172 (D): C 178.442 178.442 179.212 -0.770 RESID 172 (D): CA 57.503 57.503 57.334 0.169 RESID 172 (D): CB 40.164 40.164 40.916 -0.751 RESID 172 (D): H 8.690 8.690 8.502 0.188 RESID 173 (T): N 114.661 114.661 116.181 -1.520 RESID 173 (T): HA 3.990 3.990 4.097 -0.107 RESID 173 (T): C 175.985 175.985 175.799 0.186 RESID 173 (T): CA 65.585 65.585 65.583 0.002 RESID 173 (T): CB 69.076 69.076 69.127 -0.051 RESID 173 (T): H 7.635 7.635 7.549 0.086 RESID 174 (V): N 113.687 113.687 113.935 -0.248 RESID 174 (V): HA 4.277 4.277 4.311 -0.034 RESID 174 (V): C 176.185 176.185 175.240 0.945 RESID 174 (V): CA 61.444 61.444 60.309 1.135 RESID 174 (V): CB 33.153 33.153 30.891 2.262 RESID 174 (V): H 7.447 7.447 7.868 -0.421 RESID 175 (K): N 123.084 123.084 120.310 2.774 RESID 175 (K): HA 2.844 2.844 3.692 -0.848 RESID 175 (K): C 177.321 177.321 178.038 -0.717 RESID 175 (K): CA 60.219 60.219 59.316 0.904 RESID 175 (K): CB 30.195 30.195 31.640 -1.445 RESID 175 (K): H 7.548 7.548 7.214 0.334 RESID 176 (S): N 114.046 114.046 114.841 -0.795 RESID 176 (S): HA 3.820 3.820 4.495 -0.674 RESID 176 (S): C 176.927 176.927 176.263 0.664 RESID 176 (S): CA 61.600 61.600 60.034 1.566 RESID 176 (S): CB 62.048 62.048 62.205 -0.156 RESID 176 (S): H 8.161 8.161 8.073 0.088 RESID 177 (L): N 126.125 126.125 122.774 3.351 RESID 177 (L): HA 4.173 4.173 3.860 0.313 RESID 177 (L): C 178.403 178.403 177.939 0.464 RESID 177 (L): CA 57.702 57.702 57.855 -0.153 RESID 177 (L): CB 41.076 41.076 41.169 -0.092 RESID 177 (L): H 7.587 7.587 7.251 0.336 RESID 178 (F): N 119.582 119.582 117.628 1.954 RESID 178 (F): HA 4.282 4.282 4.058 0.224 RESID 178 (F): C 177.277 177.277 177.763 -0.486 RESID 178 (F): CA 58.710 58.710 61.492 -2.782 RESID 178 (F): CB 35.540 35.540 37.584 -2.044 RESID 178 (F): H 9.067 9.067 6.767 2.300 RESID 179 (D): N 120.599 120.599 118.168 2.431 RESID 179 (D): HA 4.340 4.340 4.451 -0.111 RESID 179 (D): C 179.216 179.216 178.983 0.233 RESID 179 (D): CA 57.902 57.902 57.325 0.577 RESID 179 (D): CB 40.957 40.957 40.240 0.717 RESID 179 (D): H 8.578 8.578 7.814 0.764 RESID 180 (T): N 118.300 118.300 117.404 0.896 RESID 180 (T): HA 3.849 3.849 4.043 -0.194 RESID 180 (T): C 176.875 176.875 176.727 0.148 RESID 180 (T): CA 66.977 66.977 66.725 0.252 RESID 180 (T): CB 68.886 68.886 68.856 0.030 RESID 180 (T): H 7.771 7.771 8.352 -0.581 RESID 181 (V): N 123.234 123.234 121.568 1.666 RESID 181 (V): HA 3.594 3.594 3.706 -0.112 RESID 181 (V): C 180.016 180.016 177.694 2.322 RESID 181 (V): CA 66.756 66.756 66.377 0.379 RESID 181 (V): CB 31.712 31.712 31.540 0.172 RESID 181 (V): H 8.831 8.831 8.493 0.338 RESID 182 (A): N 124.654 124.654 121.715 2.939 RESID 182 (A): HA 4.262 4.262 4.280 -0.018 RESID 182 (A): C 180.510 180.510 179.169 1.341 RESID 182 (A): CA 56.459 56.459 55.194 1.265 RESID 182 (A): CB 17.563 17.563 18.449 -0.886 RESID 182 (A): H 9.662 9.662 8.411 1.251 RESID 183 (S): N 112.325 112.325 111.895 0.430 RESID 183 (S): HA 4.173 4.173 4.321 -0.148 RESID 183 (S): C 173.817 173.817 176.074 -2.257 RESID 183 (S): CA 61.155 61.155 59.879 1.276 RESID 183 (S): CB 63.140 63.140 63.784 -0.644 RESID 183 (S): H 7.988 7.988 8.234 -0.246 RESID 184 (S): N 117.332 117.332 117.272 0.060 RESID 184 (S): HA 4.356 4.356 4.373 -0.017 RESID 184 (S): C 174.163 174.163 175.789 -1.626 RESID 184 (S): CA 59.502 59.502 60.040 -0.538 RESID 184 (S): CB 63.416 63.416 63.457 -0.041 RESID 184 (S): H 7.766 7.766 7.746 0.020 RESID 185 (F): N 124.827 124.827 122.709 2.118 RESID 185 (F): HA 5.163 5.163 4.641 0.522 RESID 185 (F): C 174.545 174.545 174.599 -0.054 RESID 185 (F): CA 57.502 57.502 58.107 -0.605 RESID 185 (F): CB 38.390 38.390 38.707 -0.317 RESID 185 (F): H 7.101 7.101 7.501 -0.400 RESID 186 (H): N 127.050 127.050 122.259 4.791 RESID 186 (H): HA 5.153 5.153 4.389 0.764 RESID 186 (H): C 172.836 172.836 173.460 -0.624 RESID 186 (H): CA 54.156 54.156 54.705 -0.549 RESID 186 (H): CB 32.003 32.003 33.994 -1.991 RESID 186 (H): H 8.645 8.645 8.681 -0.036 RESID 187 (V): N 114.268 114.268 118.189 -3.921 RESID 187 (V): HA 5.160 5.160 5.282 -0.122 RESID 187 (V): C 174.449 174.449 174.403 0.046 RESID 187 (V): CA 58.353 58.353 58.826 -0.473 RESID 187 (V): CB 33.409 33.409 34.495 -1.086 RESID 187 (V): H 7.466 7.466 7.524 -0.058 N HA C CA CB H RESID 21 (L): 3.797 -0.248 1.597 1.162 0.082 1.067 RESID 22 (G): 3.676 ----- -0.581 0.187 ----- 0.533 RESID 23 (S): 0.827 0.258 -0.680 -1.312 0.491 -0.365 RESID 24 (C): 3.209 0.376 -0.320 -1.213 0.297 0.556 RESID 25 (G): 4.470 ----- 0.259 1.223 ----- 0.839 RESID 26 (G): 2.280 ----- -0.683 0.305 ----- -0.294 RESID 27 (V): 2.914 -0.138 0.747 0.352 0.291 0.348 RESID 28 (G): -2.347 ----- 1.131 0.688 ----- 0.281 RESID 29 (I): -2.571 -0.285 0.877 -0.125 1.354 -0.601 RESID 30 (A): -3.578 -0.218 2.161 1.282 -1.562 0.148 RESID 31 (S): -2.537 -0.053 0.072 -0.317 -0.052 -0.324 RESID 32 (L): -0.926 0.167 -0.322 0.196 0.529 -0.647 RESID 33 (Q): -1.184 -0.339 -0.609 -0.174 -1.216 0.596 RESID 34 (R): 1.748 0.000 1.114 0.999 0.051 -0.149 RESID 35 (Y): 3.579 -0.119 0.075 -0.057 -0.018 0.464 RESID 36 (S): -1.865 0.114 -0.792 -0.671 -0.909 -0.646 RESID 37 (D): 0.098 -0.371 -0.487 -0.982 -0.947 0.330 RESID 38 (T): 4.461 0.193 0.438 -1.384 -0.076 -0.122 RESID 39 (K): 4.824 0.027 0.990 0.197 -0.706 0.051 RESID 40 (D): 2.811 0.020 0.164 1.311 -1.113 0.713 RESID 41 (G): 0.845 ----- -0.393 1.761 ----- -0.866 RESID 42 (Y): -3.375 -0.460 -0.012 1.032 0.467 -0.332 RESID 43 (E): -2.902 0.161 -1.206 -0.466 -0.647 0.027 RESID 44 (F): -2.889 -0.235 -0.190 -0.182 -1.151 0.327 RESID 45 (L): -2.546 0.288 -1.374 -1.362 0.817 0.450 RESID 46 (Y): -6.594 0.143 -0.643 0.438 -1.181 0.519 RESID 47 (P): ----- -0.314 -0.062 1.457 -1.258 ----- RESID 48 (N): 0.655 0.025 -0.019 1.240 0.379 0.149 RESID 49 (G): 4.719 ----- 0.574 0.165 ----- 0.064 RESID 50 (W): 1.721 0.267 -0.938 1.173 0.008 0.275 RESID 51 (I): -2.342 0.160 0.427 -0.734 1.286 0.755 RESID 52 (G): 0.317 ----- 0.101 1.651 ----- 0.449 RESID 53 (V): -1.448 0.008 -0.542 -0.506 0.014 -0.819 RESID 54 (D): -1.018 -0.051 0.785 -0.536 -0.125 -0.176 RESID 55 (V): 2.087 -0.192 1.428 0.646 -0.806 -0.027 RESID 56 (K): 1.880 -0.106 0.192 0.720 -0.525 -0.020 RESID 57 (G): -1.487 ----- 0.044 0.605 ----- -0.320 RESID 58 (A): 0.534 -0.013 0.009 0.892 -0.084 0.289 RESID 59 (S): -0.683 0.267 -1.435 -0.702 0.183 -0.077 RESID 60 (P): ----- -0.016 -0.037 0.526 0.002 ----- RESID 61 (G): 0.750 ----- 0.165 0.626 ----- 0.050 RESID 62 (V): -0.465 0.410 0.073 -1.463 -0.155 0.146 RESID 63 (D): 1.696 0.133 0.845 1.157 0.295 0.585 RESID 64 (V): -1.461 0.020 -0.949 0.680 0.092 -0.218 RESID 65 (V): 1.234 0.619 1.117 -0.192 2.412 0.271 RESID 66 (F): -2.879 0.122 -0.311 0.261 1.469 -0.975 RESID 67 (R): -5.233 -0.063 -0.628 -0.867 0.618 0.359 RESID 68 (D): -6.170 -0.629 0.328 0.985 1.735 -0.883 RESID 69 (L): -0.250 0.014 -1.336 -0.343 1.093 0.027 RESID 70 (I): 1.114 0.188 0.614 -1.864 0.432 0.183 RESID 71 (E): 5.293 -0.152 -0.113 -0.372 -1.008 0.937 RESID 72 (R): -1.893 -0.101 0.184 -0.582 -0.190 -0.376 RESID 73 (D): 0.778 0.009 -2.105 -0.129 0.377 0.125 RESID 74 (E): 2.710 0.592 -0.930 0.996 1.531 0.204 RESID 75 (N): -3.824 -0.071 -1.128 0.248 -0.421 0.193 RESID 76 (L): -7.925 0.382 0.146 -0.743 0.499 1.128 RESID 77 (S): -6.491 0.402 0.180 -0.888 0.233 -0.406 RESID 78 (V): 3.444 0.148 0.623 0.883 -0.576 -0.213 RESID 79 (I): 2.739 -0.038 1.015 0.017 0.653 1.322 RESID 80 (I): 2.688 -0.147 0.869 2.001 0.424 0.113 RESID 81 (S): 2.799 0.047 0.713 0.608 0.011 0.403 RESID 82 (E): -0.990 -0.165 0.534 2.139 -0.749 0.200 RESID 83 (I): 0.929 -0.068 -0.759 0.877 1.220 0.399 RESID 84 (P): ----- -0.073 0.034 0.501 -0.373 ----- RESID 85 (S): -2.165 -0.023 -0.955 -0.101 0.290 -0.113 RESID 86 (D): -0.620 0.014 -0.148 -1.371 -0.985 0.177 RESID 87 (K): 1.994 -0.064 0.988 -0.407 -1.710 0.239 RESID 88 (T): -0.325 -0.025 -0.320 0.848 -0.607 0.750 RESID 89 (L): -0.581 -0.016 -0.123 -0.580 0.660 -0.889 RESID 90 (T): -1.988 0.160 1.039 -1.254 0.049 -0.125 RESID 91 (D): 0.216 0.063 -0.876 -0.239 0.941 -0.353 RESID 92 (L): 0.407 0.215 0.436 -0.983 -1.470 0.024 RESID 93 (G): 5.037 ----- 2.044 -0.866 ----- 0.381 RESID 94 (T): 1.811 -0.362 -1.614 1.073 -0.445 0.653 RESID 95 (A): -0.908 -0.618 -0.366 -0.050 -0.649 -0.066 RESID 96 (T): -4.316 -0.506 -1.460 -0.485 -0.120 0.025 RESID 97 (D): 0.103 -0.217 0.924 0.715 -0.261 -0.612 RESID 98 (V): 1.691 -0.239 0.483 0.234 -0.231 -0.377 RESID 99 (G): 0.932 ----- -0.960 1.666 ----- 0.737 RESID 100 (Y): -0.576 0.001 0.816 0.243 -1.122 0.966 RESID 101 (R): 2.568 0.065 0.174 0.749 -0.025 -0.184 RESID 102 (F): -0.943 0.176 0.472 -1.393 -0.717 -0.113 RESID 103 (M): -0.179 0.063 -0.245 -0.238 2.592 0.578 RESID 104 (K): -1.213 0.076 -0.943 -0.579 -0.613 -0.150 RESID 105 (T): -1.903 -0.165 0.197 -0.753 0.470 -0.259 RESID 106 (V): 2.222 0.133 1.157 0.020 0.518 -0.365 RESID 107 (N): 1.713 0.158 1.166 0.268 0.226 0.165 RESID 108 (D): 1.466 0.168 0.407 -0.503 0.164 0.290 RESID 109 (A): 1.278 0.271 -0.384 -1.110 -0.403 0.063 RESID 110 (S): 0.729 -0.073 -0.885 1.152 0.674 -0.110 RESID 111 (Q): -2.852 0.306 -1.081 -3.018 0.242 0.067 RESID 112 (G): 0.756 ----- -0.843 -0.881 ----- -0.101 RESID 113 (D): -0.070 -0.218 -0.537 0.149 -2.387 0.561 RESID 114 (R): -1.378 0.766 0.809 -1.512 1.578 -0.214 RESID 115 (Q): 0.424 0.034 -0.215 0.120 -1.417 0.736 RESID 116 (A): 2.822 0.117 0.118 0.507 0.598 1.287 RESID 117 (E): -0.894 -0.001 -0.730 -0.299 0.308 0.913 RESID 118 (L): -1.879 -0.092 -0.216 0.337 0.653 -0.046 RESID 119 (I): 0.122 0.237 -1.007 -0.868 0.501 0.561 RESID 120 (N): 0.466 0.218 -0.334 0.059 1.527 0.136 RESID 121 (A): 2.680 0.186 -0.550 -0.030 0.319 -0.212 RESID 122 (E): 1.400 0.156 -0.444 0.316 -0.072 0.179 RESID 123 (A): 1.286 0.081 -0.053 0.360 1.017 0.487 RESID 124 (R): 0.355 0.092 -1.836 -0.105 -0.987 0.251 RESID 125 (D): -0.333 -0.227 0.415 0.383 1.756 -0.002 RESID 126 (E): 3.237 0.067 -0.586 -0.391 -3.325 -0.054 RESID 127 (D): 2.747 -0.031 -1.328 0.698 -0.148 -0.126 RESID 128 (G): 2.887 ----- -0.345 -0.029 ----- 0.682 RESID 129 (Q): 2.733 -0.140 -0.365 -0.095 -1.617 -0.455 RESID 130 (V): 2.222 0.087 0.994 0.880 -0.985 -0.018 RESID 131 (Y): 2.037 0.200 0.595 0.236 0.797 -0.009 RESID 132 (Y): -1.895 0.704 -0.305 -1.827 -0.950 -0.061 RESID 133 (T): -1.724 0.908 1.488 -0.427 -0.382 -0.014 RESID 134 (L): -1.092 0.540 -0.079 -1.652 -0.358 0.528 RESID 135 (E): -0.354 0.801 0.886 -0.726 -0.515 0.181 RESID 136 (Y): 3.089 -0.359 -2.361 0.059 0.382 0.455 RESID 137 (R): -1.556 0.669 -0.433 -1.389 -1.034 0.403 RESID 138 (V): -1.126 0.286 -0.349 0.263 0.646 -0.003 RESID 139 (L): 4.332 -0.012 1.740 0.466 -1.148 0.885 RESID 140 (V): -0.999 -0.116 0.012 0.963 0.251 0.670 RESID 141 (G): 0.439 ----- 0.473 0.459 ----- 0.278 RESID 142 (D): 1.420 0.036 0.500 1.198 0.509 0.283 RESID 143 (N): -0.559 0.060 0.714 -0.442 -0.818 0.061 RESID 144 (V): 1.748 0.082 0.477 1.580 ----- 0.374 RESID 145 (E): 1.343 0.199 0.158 -0.571 1.524 0.488 RESID 146 (R): -0.236 0.464 -1.595 -0.976 1.492 0.031 RESID 147 (H): 7.861 0.173 -0.724 -1.633 0.832 0.773 RESID 148 (D): 1.363 1.216 0.834 -0.875 -1.392 0.650 RESID 149 (L): -2.594 0.463 0.109 0.596 1.846 0.797 RESID 150 (A): 0.463 0.423 0.782 -0.885 -1.325 0.526 RESID 151 (S): 0.786 0.335 0.512 0.354 -0.310 0.507 RESID 152 (V): -1.532 0.678 0.776 -1.105 1.372 0.308 RESID 153 (T): -3.236 -0.092 -1.328 0.124 -3.091 -0.197 RESID 154 (T): -5.217 0.324 0.496 -1.468 0.670 -0.598 RESID 155 (N): -5.021 0.200 0.123 1.100 0.903 0.166 RESID 156 (R): -1.640 -0.059 0.141 -0.224 -1.120 0.351 RESID 157 (G): 1.698 ----- -0.323 0.585 ----- 0.425 RESID 158 (K): -2.075 0.198 -0.505 -0.382 0.766 -0.002 RESID 159 (L): -2.403 -0.068 -0.139 0.024 0.625 -0.117 RESID 160 (I): 0.954 0.305 -1.418 2.766 2.565 -0.287 RESID 161 (T): -1.906 -0.337 -1.566 0.320 -0.913 0.492 RESID 162 (F): 3.151 0.114 0.089 -1.628 -2.342 0.178 RESID 163 (D): -0.232 -0.393 0.645 0.881 -0.617 0.531 RESID 164 (L): 4.952 -0.242 -1.406 -0.238 -2.087 0.064 RESID 165 (S): -3.341 0.018 -0.045 -1.595 0.880 0.236 RESID 166 (T): -1.089 0.395 -0.857 -1.308 -3.395 0.428 RESID 167 (A): -1.297 0.258 1.197 -0.987 0.785 -0.548 RESID 168 (E): 2.318 0.447 0.609 -0.345 -0.471 -0.675 RESID 169 (D): -4.923 0.031 -0.196 -0.319 0.080 -0.231 RESID 170 (R): 1.244 -0.385 0.144 1.403 1.335 0.073 RESID 171 (W): -1.475 -0.598 -0.470 -1.479 0.188 -0.271 RESID 172 (D): -2.842 -0.463 -0.770 0.169 -0.751 0.188 RESID 173 (T): -1.520 -0.107 0.186 0.002 -0.051 0.086 RESID 174 (V): -0.248 -0.034 0.945 1.135 2.262 -0.421 RESID 175 (K): 2.774 -0.848 -0.717 0.904 -1.445 0.334 RESID 176 (S): -0.795 -0.674 0.664 1.566 -0.156 0.088 RESID 177 (L): 3.351 0.313 0.464 -0.153 -0.092 0.336 RESID 178 (F): 1.954 0.224 -0.486 -2.782 -2.044 2.300 RESID 179 (D): 2.431 -0.111 0.233 0.577 0.717 0.764 RESID 180 (T): 0.896 -0.194 0.148 0.252 0.030 -0.581 RESID 181 (V): 1.666 -0.112 2.322 0.379 0.172 0.338 RESID 182 (A): 2.939 -0.018 1.341 1.265 -0.886 1.251 RESID 183 (S): 0.430 -0.148 -2.257 1.276 -0.644 -0.246 RESID 184 (S): 0.060 -0.017 -1.626 -0.538 -0.041 0.020 RESID 185 (F): 2.118 0.522 -0.054 -0.605 -0.317 -0.400 RESID 186 (H): 4.791 0.764 -0.624 -0.549 -1.991 -0.036 RESID 187 (V): -3.921 -0.122 0.046 -0.473 -1.086 -0.058 DATA CS_STAT_INFO N RMS: 2.623 ppm Count: 164 Average Difference: -0.175 +/- 2.625 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 183 Average Difference: -0.069 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 0.857 ppm Count: 168 Average Difference: 0.041 +/- 0.859 ppm DATA CS_STAT_INFO CA RMS: 0.954 ppm Count: 168 Average Difference: 0.002 +/- 0.957 ppm DATA CS_STAT_INFO CB RMS: 1.075 ppm Count: 152 Average Difference: 0.077 +/- 1.075 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 164 Average Difference: -0.153 +/- 0.479 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 20 (P): HA 4.472 4.472 4.631 -0.159 RESID 20 (P): C 177.006 177.006 177.624 -0.618 RESID 20 (P): CA 63.040 63.040 62.597 0.443 RESID 20 (P): CB 32.064 32.064 32.524 -0.460 RESID 21 (L): N 122.423 122.423 122.278 0.145 RESID 21 (L): HA 4.341 4.341 4.119 0.222 RESID 21 (L): C 177.928 177.928 178.403 -0.475 RESID 21 (L): CA 55.318 55.318 55.844 -0.526 RESID 21 (L): CB 42.266 42.266 41.296 0.970 RESID 21 (L): H 8.551 8.551 8.467 0.084 RESID 22 (G): N 109.759 109.759 106.565 3.194 RESID 22 (G): C 174.309 174.309 174.728 -0.419 RESID 22 (G): CA 45.230 45.230 45.975 -0.745 RESID 22 (G): H 8.423 8.423 8.626 -0.203 RESID 23 (S): N 115.538 115.538 114.850 0.688 RESID 23 (S): HA 4.488 4.488 4.672 -0.184 RESID 23 (S): C 174.841 174.841 173.783 1.058 RESID 23 (S): CA 58.329 58.329 57.339 0.990 RESID 23 (S): CB 63.957 63.957 64.942 -0.985 RESID 23 (S): H 8.233 8.233 7.748 0.485 RESID 24 (C): N 120.699 120.699 120.768 -0.069 RESID 24 (C): HA 4.542 4.542 4.631 -0.089 RESID 24 (C): C 175.079 175.079 175.805 -0.726 RESID 24 (C): CA 58.717 58.717 58.525 0.192 RESID 24 (C): CB 27.969 27.969 28.259 -0.291 RESID 24 (C): H 8.493 8.493 8.304 0.189 RESID 25 (G): N 110.895 110.895 109.737 1.158 RESID 25 (G): C 174.402 174.402 173.840 0.562 RESID 25 (G): CA 45.478 45.478 44.773 0.705 RESID 25 (G): H 8.449 8.449 8.206 0.243 RESID 26 (G): N 108.733 108.733 107.373 1.360 RESID 26 (G): C 174.113 174.113 173.989 0.124 RESID 26 (G): CA 45.180 45.180 44.865 0.315 RESID 26 (G): H 8.236 8.236 8.710 -0.473 RESID 27 (V): N 118.903 118.903 117.492 1.411 RESID 27 (V): HA 4.124 4.124 4.392 -0.268 RESID 27 (V): C 176.630 176.630 175.685 0.945 RESID 27 (V): CA 62.385 62.385 60.685 1.700 RESID 27 (V): CB 32.521 32.521 34.762 -2.241 RESID 27 (V): H 8.019 8.019 8.226 -0.207 RESID 28 (G): N 112.317 112.317 111.748 0.569 RESID 28 (G): C 174.378 174.378 174.656 -0.278 RESID 28 (G): CA 45.346 45.346 44.659 0.687 RESID 28 (G): H 8.483 8.483 8.548 -0.065 RESID 29 (I): N 119.788 119.788 120.597 -0.809 RESID 29 (I): HA 4.081 4.081 4.122 -0.041 RESID 29 (I): C 176.168 176.168 175.876 0.292 RESID 29 (I): CA 61.412 61.412 61.886 -0.474 RESID 29 (I): CB 38.557 38.557 38.307 0.250 RESID 29 (I): H 7.948 7.948 8.360 -0.412 RESID 30 (A): N 126.009 126.009 122.624 3.385 RESID 30 (A): HA 4.288 4.288 4.368 -0.080 RESID 30 (A): C 177.504 177.504 175.606 1.898 RESID 30 (A): CA 52.865 52.865 51.035 1.830 RESID 30 (A): CB 18.966 18.966 20.574 -1.608 RESID 30 (A): H 8.247 8.247 7.231 1.016 RESID 31 (S): N 113.949 113.949 115.515 -1.566 RESID 31 (S): HA 4.392 4.392 4.314 0.078 RESID 31 (S): C 173.644 173.644 173.410 0.234 RESID 31 (S): CA 58.329 58.329 58.822 -0.492 RESID 31 (S): CB 63.609 63.609 63.499 0.110 RESID 31 (S): H 8.045 8.045 8.225 -0.180 RESID 32 (L): N 122.240 122.240 123.001 -0.761 RESID 32 (L): HA 4.545 4.545 4.153 0.392 RESID 32 (L): C 176.001 176.001 176.279 -0.278 RESID 32 (L): CA 53.877 53.877 53.678 0.199 RESID 32 (L): CB 44.245 44.245 43.158 1.087 RESID 32 (L): H 7.749 7.749 8.000 -0.251 RESID 33 (Q): N 120.685 120.685 121.122 -0.437 RESID 33 (Q): HA 4.382 4.382 4.463 -0.081 RESID 33 (Q): C 172.944 172.944 174.077 -1.133 RESID 33 (Q): CA 53.461 53.461 54.040 -0.579 RESID 33 (Q): CB 30.743 30.743 30.715 0.028 RESID 33 (Q): H 8.780 8.780 7.703 1.077 RESID 34 (R): N 120.341 120.341 120.505 -0.164 RESID 34 (R): HA 4.904 4.904 4.524 0.380 RESID 34 (R): C 175.846 175.846 174.713 1.133 RESID 34 (R): CA 55.701 55.701 55.098 0.603 RESID 34 (R): CB 32.742 32.742 32.295 0.447 RESID 34 (R): H 8.274 8.274 8.388 -0.114 RESID 35 (Y): N 128.733 128.733 125.312 3.421 RESID 35 (Y): HA 4.558 4.558 4.905 -0.347 RESID 35 (Y): C 173.307 173.307 173.505 -0.198 RESID 35 (Y): CA 57.733 57.733 58.224 -0.491 RESID 35 (Y): CB 41.583 41.583 42.223 -0.640 RESID 35 (Y): H 9.104 9.104 8.253 0.851 RESID 36 (S): N 119.150 119.150 120.646 -1.496 RESID 36 (S): HA 4.786 4.786 5.104 -0.318 RESID 36 (S): C 172.002 172.002 172.465 -0.463 RESID 36 (S): CA 56.341 56.341 56.563 -0.222 RESID 36 (S): CB 65.327 65.327 66.421 -1.094 RESID 36 (S): H 7.398 7.398 7.809 -0.411 RESID 37 (D): N 124.935 124.935 121.148 3.787 RESID 37 (D): HA 4.671 4.671 4.979 -0.308 RESID 37 (D): C 176.089 176.089 176.983 -0.894 RESID 37 (D): CA 52.809 52.809 53.474 -0.665 RESID 37 (D): CB 42.465 42.465 43.976 -1.511 RESID 37 (D): H 8.607 8.607 8.331 0.276 RESID 38 (T): N 117.032 117.032 115.379 1.653 RESID 38 (T): HA 4.316 4.316 4.040 0.276 RESID 38 (T): C 175.794 175.794 175.766 0.028 RESID 38 (T): CA 63.123 63.123 64.501 -1.378 RESID 38 (T): CB 68.905 68.905 69.245 -0.340 RESID 38 (T): H 8.470 8.470 8.500 -0.030 RESID 39 (K): N 124.893 124.893 121.371 3.522 RESID 39 (K): HA 4.189 4.189 4.001 0.188 RESID 39 (K): C 177.678 177.678 177.406 0.272 RESID 39 (K): CA 58.795 58.795 59.507 -0.712 RESID 39 (K): CB 31.668 31.668 32.598 -0.930 RESID 39 (K): H 8.201 8.201 7.967 0.234 RESID 40 (D): N 118.183 118.183 115.495 2.688 RESID 40 (D): HA 4.821 4.821 4.548 0.273 RESID 40 (D): C 176.752 176.752 177.256 -0.504 RESID 40 (D): CA 54.879 54.879 54.513 0.366 RESID 40 (D): CB 41.869 41.869 40.864 1.005 RESID 40 (D): H 8.480 8.480 8.459 0.021 RESID 41 (G): N 108.978 108.978 108.564 0.414 RESID 41 (G): C 172.396 172.396 173.131 -0.735 RESID 41 (G): CA 47.116 47.116 45.593 1.523 RESID 41 (G): H 7.421 7.421 8.375 -0.954 RESID 42 (Y): N 112.046 112.046 116.165 -4.119 RESID 42 (Y): HA 5.394 5.394 5.894 -0.500 RESID 42 (Y): C 173.028 173.028 173.057 -0.029 RESID 42 (Y): CA 55.832 55.832 54.370 1.462 RESID 42 (Y): CB 41.854 41.854 41.334 0.520 RESID 42 (Y): H 7.506 7.506 7.830 -0.324 RESID 43 (E): N 117.470 117.470 120.760 -3.290 RESID 43 (E): HA 5.468 5.468 5.208 0.260 RESID 43 (E): C 173.311 173.311 174.222 -0.911 RESID 43 (E): CA 54.231 54.231 54.762 -0.531 RESID 43 (E): CB 33.625 33.625 34.364 -0.739 RESID 43 (E): H 8.934 8.934 8.915 0.019 RESID 44 (F): N 112.795 112.795 119.444 -6.649 RESID 44 (F): HA 4.842 4.842 4.807 0.035 RESID 44 (F): C 172.776 172.776 172.787 -0.011 RESID 44 (F): CA 56.616 56.616 58.441 -1.825 RESID 44 (F): CB 40.449 40.449 42.722 -2.273 RESID 44 (F): H 8.532 8.532 8.814 -0.282 RESID 45 (L): N 119.784 119.784 126.094 -6.310 RESID 45 (L): HA 5.520 5.520 4.712 0.808 RESID 45 (L): C 174.965 174.965 174.605 0.360 RESID 45 (L): CA 52.774 52.774 53.388 -0.614 RESID 45 (L): CB 44.650 44.650 43.018 1.632 RESID 45 (L): H 9.241 9.241 7.668 1.573 RESID 46 (Y): N 113.008 113.008 119.674 -6.666 RESID 46 (Y): HA 4.913 4.913 4.692 0.221 RESID 46 (Y): C 171.354 171.354 172.250 -0.896 RESID 46 (Y): CA 54.757 54.757 53.577 1.180 RESID 46 (Y): CB 38.147 38.147 38.639 -0.492 RESID 46 (Y): H 8.951 8.951 8.023 0.928 RESID 47 (P): HA 4.007 4.007 3.855 0.152 RESID 47 (P): C 176.165 176.165 176.040 0.125 RESID 47 (P): CA 63.318 63.318 62.876 0.442 RESID 47 (P): CB 31.340 31.340 31.787 -0.447 RESID 48 (N): N 119.923 119.923 120.620 -0.697 RESID 48 (N): HA 4.263 4.263 4.518 -0.255 RESID 48 (N): C 176.347 176.347 176.345 0.002 RESID 48 (N): CA 55.201 55.201 52.851 2.350 RESID 48 (N): CB 38.588 38.588 38.722 -0.134 RESID 48 (N): H 8.163 8.163 7.827 0.336 RESID 49 (G): N 111.442 111.442 107.623 3.819 RESID 49 (G): C 174.985 174.985 174.762 0.223 RESID 49 (G): CA 45.392 45.392 45.218 0.174 RESID 49 (G): H 8.702 8.702 8.619 0.083 RESID 50 (W): N 122.100 122.100 120.140 1.960 RESID 50 (W): HA 5.342 5.342 5.049 0.293 RESID 50 (W): C 176.370 176.370 177.238 -0.868 RESID 50 (W): CA 57.293 57.293 56.349 0.944 RESID 50 (W): CB 30.104 30.104 30.175 -0.071 RESID 50 (W): H 8.008 8.008 7.667 0.341 RESID 51 (I): N 117.163 117.163 119.432 -2.269 RESID 51 (I): HA 4.955 4.955 4.791 0.164 RESID 51 (I): C 175.549 175.549 175.094 0.455 RESID 51 (I): CA 59.228 59.228 59.977 -0.749 RESID 51 (I): CB 42.089 42.089 40.549 1.540 RESID 51 (I): H 9.249 9.249 8.317 0.932 RESID 52 (G): N 111.812 111.812 111.573 0.239 RESID 52 (G): C 173.956 173.956 174.004 -0.048 RESID 52 (G): CA 45.404 45.404 43.880 1.524 RESID 52 (G): H 8.787 8.787 8.357 0.430 RESID 53 (V): N 122.174 122.174 124.655 -2.481 RESID 53 (V): HA 4.144 4.144 4.151 -0.007 RESID 53 (V): C 174.921 174.921 175.245 -0.324 RESID 53 (V): CA 60.657 60.657 60.547 0.110 RESID 53 (V): CB 34.040 34.040 33.398 0.643 RESID 53 (V): H 7.763 7.763 8.768 -1.005 RESID 54 (D): N 125.424 125.424 126.136 -0.712 RESID 54 (D): HA 4.589 4.589 4.688 -0.099 RESID 54 (D): C 176.890 176.890 176.047 0.843 RESID 54 (D): CA 54.450 54.450 54.511 -0.061 RESID 54 (D): CB 41.173 41.173 41.372 -0.199 RESID 54 (D): H 8.425 8.425 8.561 -0.136 RESID 55 (V): N 120.335 120.335 117.189 3.146 RESID 55 (V): HA 4.168 4.168 4.449 -0.281 RESID 55 (V): C 176.785 176.785 175.205 1.580 RESID 55 (V): CA 61.919 61.919 61.101 0.818 RESID 55 (V): CB 31.790 31.790 32.441 -0.652 RESID 55 (V): H 8.215 8.215 8.321 -0.106 RESID 56 (K): N 124.881 124.881 121.496 3.385 RESID 56 (K): HA 4.202 4.202 4.311 -0.109 RESID 56 (K): C 177.828 177.828 177.509 0.319 RESID 56 (K): CA 58.003 58.003 57.308 0.695 RESID 56 (K): CB 31.637 31.637 32.268 -0.631 RESID 56 (K): H 8.331 8.331 8.001 0.330 RESID 57 (G): N 111.152 111.152 111.646 -0.494 RESID 57 (G): C 174.253 174.253 174.066 0.187 RESID 57 (G): CA 45.360 45.360 44.585 0.775 RESID 57 (G): H 8.651 8.651 8.902 -0.251 RESID 58 (A): N 123.085 123.085 122.660 0.425 RESID 58 (A): HA 4.383 4.383 4.455 -0.072 RESID 58 (A): C 177.125 177.125 177.094 0.031 RESID 58 (A): CA 52.354 52.354 51.439 0.915 RESID 58 (A): CB 19.617 19.617 19.549 0.068 RESID 58 (A): H 7.839 7.839 7.565 0.274 RESID 59 (S): N 115.088 115.088 115.461 -0.373 RESID 59 (S): HA 4.688 4.688 4.383 0.305 RESID 59 (S): C 171.885 171.885 173.252 -1.367 RESID 59 (S): CA 56.951 56.951 57.991 -1.040 RESID 59 (S): CB 63.123 63.123 62.671 0.452 RESID 59 (S): H 8.186 8.186 8.246 -0.060 RESID 60 (P): HA 4.349 4.349 4.406 -0.057 RESID 60 (P): C 177.660 177.660 177.582 0.078 RESID 60 (P): CA 64.225 64.225 63.640 0.585 RESID 60 (P): CB 31.541 31.541 32.201 -0.660 RESID 61 (G): N 111.997 111.997 111.546 0.451 RESID 61 (G): C 174.070 174.070 174.195 -0.125 RESID 61 (G): CA 45.614 45.614 45.218 0.396 RESID 61 (G): H 8.730 8.730 8.543 0.187 RESID 62 (V): N 120.539 120.539 121.697 -1.158 RESID 62 (V): HA 4.277 4.277 3.816 0.461 RESID 62 (V): C 175.277 175.277 175.217 0.060 RESID 62 (V): CA 62.927 62.927 64.407 -1.480 RESID 62 (V): CB 31.555 31.555 31.605 -0.050 RESID 62 (V): H 7.573 7.573 7.382 0.191 RESID 63 (D): N 128.619 128.619 126.847 1.772 RESID 63 (D): HA 4.907 4.907 4.778 0.129 RESID 63 (D): C 176.177 176.177 175.383 0.794 RESID 63 (D): CA 55.855 55.855 54.791 1.064 RESID 63 (D): CB 44.275 44.275 43.716 0.559 RESID 63 (D): H 9.084 9.084 8.635 0.449 RESID 64 (V): N 115.687 115.687 117.885 -2.198 RESID 64 (V): HA 4.310 4.310 4.213 0.097 RESID 64 (V): C 172.853 172.853 173.810 -0.957 RESID 64 (V): CA 61.171 61.171 61.203 -0.032 RESID 64 (V): CB 35.908 35.908 35.806 0.102 RESID 64 (V): H 7.314 7.314 7.422 -0.108 RESID 65 (V): N 124.933 124.933 122.078 2.855 RESID 65 (V): HA 5.056 5.056 4.437 0.619 RESID 65 (V): C 175.266 175.266 174.112 1.154 RESID 65 (V): CA 61.082 61.082 61.187 -0.105 RESID 65 (V): CB 36.667 36.667 34.150 2.517 RESID 65 (V): H 8.146 8.146 7.952 0.194 RESID 66 (F): N 122.916 122.916 126.052 -3.136 RESID 66 (F): HA 5.491 5.491 5.167 0.324 RESID 66 (F): C 174.371 174.371 174.865 -0.494 RESID 66 (F): CA 56.529 56.529 56.443 0.086 RESID 66 (F): CB 44.159 44.159 42.169 1.990 RESID 66 (F): H 8.469 8.469 9.464 -0.995 RESID 67 (R): N 116.381 116.381 120.782 -4.401 RESID 67 (R): HA 4.505 4.505 4.502 0.003 RESID 67 (R): C 173.455 173.455 173.636 -0.181 RESID 67 (R): CA 53.834 53.834 54.615 -0.781 RESID 67 (R): CB 34.898 34.898 34.256 0.642 RESID 67 (R): H 9.271 9.271 8.491 0.780 RESID 68 (D): N 121.066 121.066 122.768 -1.702 RESID 68 (D): HA 4.051 4.051 3.761 0.290 RESID 68 (D): C 176.670 176.670 176.329 0.341 RESID 68 (D): CA 54.616 54.616 51.860 2.756 RESID 68 (D): CB 42.901 42.901 41.343 1.558 RESID 68 (D): H 7.165 7.165 8.027 -0.862 RESID 69 (L): N 124.078 124.078 124.452 -0.374 RESID 69 (L): HA 4.025 4.025 3.990 0.035 RESID 69 (L): C 177.463 177.463 177.903 -0.440 RESID 69 (L): CA 57.408 57.408 57.025 0.383 RESID 69 (L): CB 43.149 43.149 42.183 0.966 RESID 69 (L): H 8.314 8.314 8.494 -0.180 RESID 70 (I): N 118.341 118.341 116.399 1.942 RESID 70 (I): HA 4.073 4.073 3.904 0.169 RESID 70 (I): C 177.093 177.093 176.264 0.829 RESID 70 (I): CA 61.858 61.858 63.574 -1.716 RESID 70 (I): CB 38.620 38.620 38.681 -0.061 RESID 70 (I): H 8.178 8.178 7.680 0.498 RESID 71 (E): N 122.254 122.254 116.733 5.521 RESID 71 (E): HA 4.384 4.384 4.550 -0.166 RESID 71 (E): C 176.084 176.084 175.456 0.628 RESID 71 (E): CA 54.808 54.808 55.040 -0.232 RESID 71 (E): CB 28.758 28.758 31.437 -2.679 RESID 71 (E): H 8.974 8.974 8.179 0.795 RESID 72 (R): N 121.414 121.414 123.192 -1.778 RESID 72 (R): HA 3.982 3.982 4.125 -0.143 RESID 72 (R): C 176.478 176.478 176.354 0.124 RESID 72 (R): CA 58.240 58.240 58.133 0.107 RESID 72 (R): CB 29.964 29.964 30.489 -0.525 RESID 72 (R): H 8.052 8.052 8.453 -0.401 RESID 73 (D): N 117.425 117.425 119.287 -1.862 RESID 73 (D): HA 4.451 4.451 4.545 -0.094 RESID 73 (D): C 173.783 173.783 176.094 -2.311 RESID 73 (D): CA 55.074 55.074 55.712 -0.638 RESID 73 (D): CB 40.742 40.742 40.440 0.302 RESID 73 (D): H 8.455 8.455 8.345 0.110 RESID 74 (E): N 124.050 124.050 119.626 4.424 RESID 74 (E): HA 5.499 5.499 4.665 0.834 RESID 74 (E): C 174.110 174.110 174.974 -0.864 RESID 74 (E): CA 56.478 56.478 56.224 0.254 RESID 74 (E): CB 32.446 32.446 30.871 1.575 RESID 74 (E): H 7.773 7.773 8.011 -0.238 RESID 75 (N): N 119.794 119.794 122.352 -2.558 RESID 75 (N): HA 4.763 4.763 4.885 -0.122 RESID 75 (N): C 171.893 171.893 173.167 -1.274 RESID 75 (N): CA 52.963 52.963 52.754 0.209 RESID 75 (N): CB 42.369 42.369 41.605 0.764 RESID 75 (N): H 8.891 8.891 8.474 0.417 RESID 76 (L): N 116.438 116.438 123.755 -7.317 RESID 76 (L): HA 5.341 5.341 5.154 0.187 RESID 76 (L): C 174.630 174.630 174.848 -0.218 RESID 76 (L): CA 52.828 52.828 53.599 -0.771 RESID 76 (L): CB 45.879 45.879 45.309 0.570 RESID 76 (L): H 9.166 9.166 8.098 1.068 RESID 77 (S): N 114.543 114.543 121.171 -6.628 RESID 77 (S): HA 5.432 5.432 5.100 0.332 RESID 77 (S): C 172.602 172.602 172.629 -0.027 RESID 77 (S): CA 56.593 56.593 57.525 -0.932 RESID 77 (S): CB 66.720 66.720 66.281 0.439 RESID 77 (S): H 8.352 8.352 8.458 -0.106 RESID 78 (V): N 122.017 122.017 118.704 3.313 RESID 78 (V): HA 4.969 4.969 4.901 0.068 RESID 78 (V): C 174.861 174.861 174.332 0.529 RESID 78 (V): CA 61.184 61.184 60.337 0.847 RESID 78 (V): CB 33.312 33.312 34.083 -0.771 RESID 78 (V): H 8.306 8.306 8.594 -0.288 RESID 79 (I): N 128.458 128.458 125.579 2.879 RESID 79 (I): HA 4.721 4.721 4.737 -0.016 RESID 79 (I): C 175.639 175.639 174.763 0.876 RESID 79 (I): CA 60.244 60.244 60.541 -0.297 RESID 79 (I): CB 41.286 41.286 40.164 1.122 RESID 79 (I): H 9.193 9.193 7.813 1.380 RESID 80 (I): N 129.957 129.957 127.905 2.052 RESID 80 (I): HA 5.042 5.042 5.153 -0.111 RESID 80 (I): C 175.727 175.727 175.213 0.514 RESID 80 (I): CA 60.158 60.158 59.812 0.346 RESID 80 (I): CB 39.777 39.777 40.129 -0.352 RESID 80 (I): H 9.140 9.140 9.192 -0.052 RESID 81 (S): N 122.084 122.084 122.382 -0.298 RESID 81 (S): HA 4.878 4.878 4.725 0.153 RESID 81 (S): C 172.933 172.933 172.169 0.764 RESID 81 (S): CA 56.689 56.689 57.572 -0.883 RESID 81 (S): CB 65.862 65.862 66.741 -0.879 RESID 81 (S): H 9.079 9.079 8.951 0.128 RESID 82 (E): N 121.983 121.983 121.360 0.623 RESID 82 (E): HA 4.592 4.592 4.839 -0.247 RESID 82 (E): C 176.501 176.501 176.522 -0.021 RESID 82 (E): CA 56.841 56.841 55.238 1.603 RESID 82 (E): CB 30.510 30.510 30.742 -0.232 RESID 82 (E): H 8.664 8.664 8.469 0.195 RESID 83 (I): N 121.194 121.194 120.620 0.574 RESID 83 (I): HA 4.577 4.577 4.577 -0.000 RESID 83 (I): C 173.233 173.233 174.402 -1.169 RESID 83 (I): CA 58.798 58.798 58.183 0.615 RESID 83 (I): CB 39.488 39.488 37.892 1.596 RESID 83 (I): H 8.271 8.271 7.989 0.282 RESID 84 (P): HA 4.451 4.451 4.478 -0.027 RESID 84 (P): C 177.697 177.697 176.928 0.769 RESID 84 (P): CA 63.197 63.197 63.072 0.125 RESID 84 (P): CB 32.065 32.065 32.415 -0.350 RESID 85 (S): N 116.018 116.018 118.094 -2.076 RESID 85 (S): HA 4.149 4.149 4.199 -0.050 RESID 85 (S): C 174.387 174.387 174.770 -0.383 RESID 85 (S): CA 60.348 60.348 60.679 -0.331 RESID 85 (S): CB 63.402 63.402 63.228 0.174 RESID 85 (S): H 8.465 8.465 8.595 -0.130 RESID 86 (D): N 118.568 118.568 117.359 1.209 RESID 86 (D): HA 4.558 4.558 4.656 -0.098 RESID 86 (D): C 175.732 175.732 175.794 -0.062 RESID 86 (D): CA 53.810 53.810 54.477 -0.667 RESID 86 (D): CB 40.218 40.218 40.574 -0.356 RESID 86 (D): H 8.531 8.531 8.340 0.191 RESID 87 (K): N 119.225 119.225 118.616 0.609 RESID 87 (K): HA 4.682 4.682 4.612 0.070 RESID 87 (K): C 175.814 175.814 175.229 0.585 RESID 87 (K): CA 54.861 54.861 55.336 -0.475 RESID 87 (K): CB 33.706 33.706 35.874 -2.168 RESID 87 (K): H 7.653 7.653 7.281 0.372 RESID 88 (T): N 113.175 113.175 113.102 0.073 RESID 88 (T): HA 4.529 4.529 4.540 -0.011 RESID 88 (T): C 175.278 175.278 175.493 -0.215 RESID 88 (T): CA 60.699 60.699 59.786 0.913 RESID 88 (T): CB 70.710 70.710 71.413 -0.703 RESID 88 (T): H 8.608 8.608 8.363 0.245 RESID 89 (L): N 121.978 121.978 122.616 -0.638 RESID 89 (L): HA 3.937 3.937 3.948 -0.011 RESID 89 (L): C 177.698 177.698 177.659 0.039 RESID 89 (L): CA 57.764 57.764 58.343 -0.579 RESID 89 (L): CB 42.495 42.495 41.783 0.712 RESID 89 (L): H 7.998 7.998 8.886 -0.888 RESID 90 (T): N 106.680 106.680 109.244 -2.564 RESID 90 (T): HA 4.221 4.221 4.078 0.143 RESID 90 (T): C 176.248 176.248 175.469 0.779 RESID 90 (T): CA 63.648 63.648 64.810 -1.162 RESID 90 (T): CB 68.620 68.620 68.407 0.213 RESID 90 (T): H 7.798 7.798 7.932 -0.134 RESID 91 (D): N 120.626 120.626 120.464 0.162 RESID 91 (D): HA 4.610 4.610 4.520 0.090 RESID 91 (D): C 177.133 177.133 177.795 -0.662 RESID 91 (D): CA 55.601 55.601 55.542 0.059 RESID 91 (D): CB 41.673 41.673 40.582 1.091 RESID 91 (D): H 7.805 7.805 8.124 -0.320 RESID 92 (L): N 120.238 120.238 119.865 0.373 RESID 92 (L): HA 4.221 4.221 4.049 0.172 RESID 92 (L): C 176.907 176.907 177.210 -0.303 RESID 92 (L): CA 55.643 55.643 56.852 -1.208 RESID 92 (L): CB 41.324 41.324 42.253 -0.929 RESID 92 (L): H 8.182 8.182 8.200 -0.018 RESID 93 (G): N 105.772 105.772 102.380 3.392 RESID 93 (G): C 173.853 173.853 172.123 1.730 RESID 93 (G): CA 44.028 44.028 44.787 -0.759 RESID 93 (G): H 7.713 7.713 7.465 0.248 RESID 94 (T): N 111.354 111.354 110.168 1.186 RESID 94 (T): HA 4.426 4.426 4.722 -0.296 RESID 94 (T): C 174.396 174.396 176.256 -1.860 RESID 94 (T): CA 61.220 61.220 60.698 0.522 RESID 94 (T): CB 71.400 71.400 71.746 -0.346 RESID 94 (T): H 8.842 8.842 8.134 0.708 RESID 95 (A): N 122.586 122.586 123.424 -0.838 RESID 95 (A): HA 3.326 3.326 3.921 -0.595 RESID 95 (A): C 179.120 179.120 179.593 -0.473 RESID 95 (A): CA 55.624 55.624 55.555 0.069 RESID 95 (A): CB 16.979 16.979 17.819 -0.840 RESID 95 (A): H 8.861 8.861 8.789 0.072 RESID 96 (T): N 110.298 110.298 114.547 -4.249 RESID 96 (T): HA 3.479 3.479 3.987 -0.508 RESID 96 (T): C 175.297 175.297 176.753 -1.456 RESID 96 (T): CA 66.314 66.314 66.791 -0.477 RESID 96 (T): CB 68.335 68.335 68.462 -0.127 RESID 96 (T): H 7.757 7.757 7.685 0.072 RESID 97 (D): N 122.829 122.829 122.602 0.227 RESID 97 (D): HA 4.412 4.412 4.605 -0.193 RESID 97 (D): C 179.693 179.693 178.752 0.941 RESID 97 (D): CA 57.994 57.994 57.370 0.624 RESID 97 (D): CB 40.531 40.531 40.747 -0.216 RESID 97 (D): H 7.448 7.448 8.154 -0.706 RESID 98 (V): N 121.175 121.175 119.526 1.649 RESID 98 (V): HA 3.482 3.482 3.816 -0.334 RESID 98 (V): C 178.667 178.667 178.375 0.292 RESID 98 (V): CA 66.557 66.557 66.505 0.051 RESID 98 (V): CB 31.508 31.508 31.552 -0.044 RESID 98 (V): H 8.390 8.390 8.736 -0.346 RESID 99 (G): N 108.920 108.920 108.224 0.696 RESID 99 (G): C 175.133 175.133 176.173 -1.040 RESID 99 (G): CA 49.050 49.050 47.453 1.597 RESID 99 (G): H 8.630 8.630 7.902 0.728 RESID 100 (Y): N 121.598 121.598 122.170 -0.572 RESID 100 (Y): HA 4.328 4.328 4.335 -0.007 RESID 100 (Y): C 179.383 179.383 178.554 0.829 RESID 100 (Y): CA 61.739 61.739 61.522 0.217 RESID 100 (Y): CB 37.099 37.099 38.250 -1.151 RESID 100 (Y): H 8.880 8.880 7.936 0.944 RESID 101 (R): N 121.436 121.436 118.875 2.561 RESID 101 (R): HA 4.087 4.087 4.027 0.060 RESID 101 (R): C 178.906 178.906 178.705 0.201 RESID 101 (R): CA 59.547 59.547 58.714 0.833 RESID 101 (R): CB 29.623 29.623 29.632 -0.009 RESID 101 (R): H 8.102 8.102 8.239 -0.137 RESID 102 (F): N 121.581 121.581 122.580 -0.999 RESID 102 (F): HA 4.387 4.387 4.200 0.187 RESID 102 (F): C 177.731 177.731 177.276 0.455 RESID 102 (F): CA 60.006 60.006 61.447 -1.441 RESID 102 (F): CB 38.241 38.241 38.924 -0.683 RESID 102 (F): H 8.511 8.511 8.675 -0.164 RESID 103 (M): N 117.909 117.909 118.085 -0.176 RESID 103 (M): HA 3.850 3.850 3.833 0.017 RESID 103 (M): C 178.063 178.063 178.342 -0.279 RESID 103 (M): CA 57.352 57.352 57.587 -0.235 RESID 103 (M): CB 33.654 33.654 31.103 2.551 RESID 103 (M): H 8.350 8.350 7.752 0.598 RESID 104 (K): N 118.874 118.874 120.333 -1.459 RESID 104 (K): HA 4.004 4.004 4.019 -0.015 RESID 104 (K): C 177.910 177.910 179.022 -1.112 RESID 104 (K): CA 59.448 59.448 59.363 0.085 RESID 104 (K): CB 31.685 31.685 32.025 -0.340 RESID 104 (K): H 7.578 7.578 7.755 -0.177 RESID 105 (T): N 114.567 114.567 117.072 -2.505 RESID 105 (T): HA 3.949 3.949 4.043 -0.094 RESID 105 (T): C 176.912 176.912 176.608 0.304 RESID 105 (T): CA 66.108 66.108 66.906 -0.798 RESID 105 (T): CB 68.909 68.909 68.731 0.177 RESID 105 (T): H 7.667 7.667 7.948 -0.281 RESID 106 (V): N 122.160 122.160 121.041 1.119 RESID 106 (V): HA 3.491 3.491 3.301 0.190 RESID 106 (V): C 178.950 178.950 177.623 1.327 RESID 106 (V): CA 65.824 65.824 66.169 -0.345 RESID 106 (V): CB 31.509 31.509 31.330 0.179 RESID 106 (V): H 7.600 7.600 7.995 -0.395 RESID 107 (N): N 120.741 120.741 118.178 2.563 RESID 107 (N): HA 4.490 4.490 4.360 0.130 RESID 107 (N): C 178.483 178.483 177.330 1.153 RESID 107 (N): CA 55.942 55.942 55.534 0.408 RESID 107 (N): CB 37.890 37.890 37.700 0.190 RESID 107 (N): H 8.501 8.501 8.184 0.317 RESID 108 (D): N 121.211 121.211 119.754 1.457 RESID 108 (D): HA 4.480 4.480 4.319 0.161 RESID 108 (D): C 177.598 177.598 177.205 0.393 RESID 108 (D): CA 56.367 56.367 56.893 -0.526 RESID 108 (D): CB 40.242 40.242 40.087 0.155 RESID 108 (D): H 8.824 8.824 8.627 0.197 RESID 109 (A): N 121.181 121.181 120.102 1.079 RESID 109 (A): HA 4.392 4.392 4.222 0.170 RESID 109 (A): C 177.936 177.936 178.315 -0.379 RESID 109 (A): CA 52.692 52.692 53.954 -1.262 RESID 109 (A): CB 18.889 18.889 19.220 -0.331 RESID 109 (A): H 7.507 7.507 7.490 0.017 RESID 110 (S): N 113.785 113.785 113.005 0.780 RESID 110 (S): HA 4.537 4.537 4.615 -0.078 RESID 110 (S): C 174.252 174.252 175.121 -0.869 RESID 110 (S): CA 58.565 58.565 57.454 1.111 RESID 110 (S): CB 64.795 64.795 64.118 0.677 RESID 110 (S): H 7.611 7.611 7.654 -0.043 RESID 111 (Q): N 119.994 119.994 122.765 -2.771 RESID 111 (Q): HA 4.423 4.423 4.070 0.353 RESID 111 (Q): C 176.441 176.441 177.463 -1.022 RESID 111 (Q): CA 55.792 55.792 58.889 -3.097 RESID 111 (Q): CB 28.843 28.843 28.667 0.176 RESID 111 (Q): H 8.414 8.414 8.346 0.068 RESID 112 (G): N 107.948 107.948 107.113 0.835 RESID 112 (G): C 174.406 174.406 175.263 -0.857 RESID 112 (G): CA 45.942 45.942 46.788 -0.846 RESID 112 (G): H 8.467 8.467 8.535 -0.068 RESID 113 (D): N 119.500 119.500 119.209 0.291 RESID 113 (D): HA 4.556 4.556 4.744 -0.188 RESID 113 (D): C 175.438 175.438 175.805 -0.367 RESID 113 (D): CA 54.680 54.680 54.438 0.242 RESID 113 (D): CB 40.194 40.194 42.497 -2.303 RESID 113 (D): H 8.423 8.423 7.841 0.582 RESID 114 (R): N 118.992 118.992 122.147 -3.155 RESID 114 (R): HA 5.061 5.061 4.485 0.576 RESID 114 (R): C 175.699 175.699 174.306 1.393 RESID 114 (R): CA 55.043 55.043 56.257 -1.214 RESID 114 (R): CB 32.640 32.640 31.316 1.324 RESID 114 (R): H 7.507 7.507 7.756 -0.249 RESID 115 (Q): N 121.149 121.149 123.907 -2.758 RESID 115 (Q): HA 4.669 4.669 4.656 0.013 RESID 115 (Q): C 173.696 173.696 173.761 -0.065 RESID 115 (Q): CA 54.557 54.557 54.352 0.205 RESID 115 (Q): CB 32.073 32.073 33.640 -1.567 RESID 115 (Q): H 8.814 8.814 8.439 0.375 RESID 116 (A): N 129.789 129.789 126.620 3.169 RESID 116 (A): HA 5.316 5.316 5.268 0.048 RESID 116 (A): C 176.503 176.503 176.556 -0.053 RESID 116 (A): CA 50.814 50.814 50.319 0.495 RESID 116 (A): CB 21.042 21.042 21.021 0.021 RESID 116 (A): H 9.836 9.836 8.565 1.271 RESID 117 (E): N 122.780 122.780 122.163 0.617 RESID 117 (E): HA 4.603 4.603 4.626 -0.023 RESID 117 (E): C 174.361 174.361 175.054 -0.693 RESID 117 (E): CA 54.320 54.320 54.943 -0.623 RESID 117 (E): CB 33.312 33.312 33.182 0.130 RESID 117 (E): H 9.252 9.252 8.667 0.585 RESID 118 (L): N 127.043 127.043 127.625 -0.582 RESID 118 (L): HA 4.307 4.307 4.480 -0.173 RESID 118 (L): C 176.338 176.338 176.283 0.055 RESID 118 (L): CA 55.522 55.522 55.246 0.276 RESID 118 (L): CB 42.641 42.641 41.954 0.687 RESID 118 (L): H 8.765 8.765 8.800 -0.035 RESID 119 (I): N 128.101 128.101 128.006 0.095 RESID 119 (I): HA 4.096 4.096 3.911 0.185 RESID 119 (I): C 175.634 175.634 176.672 -1.038 RESID 119 (I): CA 62.403 62.403 63.286 -0.883 RESID 119 (I): CB 39.058 39.058 38.689 0.369 RESID 119 (I): H 9.244 9.244 8.737 0.507 RESID 120 (N): N 114.715 114.715 115.337 -0.622 RESID 120 (N): HA 4.955 4.955 4.857 0.098 RESID 120 (N): C 172.326 172.326 172.858 -0.532 RESID 120 (N): CA 53.373 53.373 52.630 0.743 RESID 120 (N): CB 42.887 42.887 42.174 0.713 RESID 120 (N): H 7.989 7.989 7.909 0.080 RESID 121 (A): N 125.011 125.011 123.081 1.930 RESID 121 (A): HA 5.457 5.457 5.320 0.137 RESID 121 (A): C 175.068 175.068 175.407 -0.339 RESID 121 (A): CA 51.359 51.359 51.356 0.003 RESID 121 (A): CB 22.409 22.409 21.079 1.329 RESID 121 (A): H 8.182 8.182 8.452 -0.270 RESID 122 (E): N 121.148 121.148 120.653 0.495 RESID 122 (E): HA 4.695 4.695 4.641 0.054 RESID 122 (E): C 173.666 173.666 173.954 -0.288 RESID 122 (E): CA 55.093 55.093 54.788 0.305 RESID 122 (E): CB 34.510 34.510 34.522 -0.012 RESID 122 (E): H 8.817 8.817 8.455 0.362 RESID 123 (A): N 124.441 124.441 123.567 0.874 RESID 123 (A): HA 5.527 5.527 5.426 0.101 RESID 123 (A): C 176.479 176.479 176.327 0.152 RESID 123 (A): CA 51.131 51.131 50.806 0.325 RESID 123 (A): CB 22.851 22.851 21.750 1.101 RESID 123 (A): H 8.860 8.860 8.470 0.390 RESID 124 (R): N 120.892 120.892 119.563 1.329 RESID 124 (R): HA 4.823 4.823 4.774 0.049 RESID 124 (R): C 172.820 172.820 174.006 -1.186 RESID 124 (R): CA 54.772 54.772 54.504 0.268 RESID 124 (R): CB 33.270 33.270 35.016 -1.746 RESID 124 (R): H 9.209 9.209 9.186 0.023 RESID 125 (D): N 122.706 122.706 121.963 0.743 RESID 125 (D): HA 5.239 5.239 5.647 -0.408 RESID 125 (D): C 176.097 176.097 175.342 0.755 RESID 125 (D): CA 52.944 52.944 53.324 -0.380 RESID 125 (D): CB 43.138 43.138 42.706 0.432 RESID 125 (D): H 8.633 8.633 8.623 0.010 RESID 126 (E): N 126.120 126.120 124.759 1.361 RESID 126 (E): HA 4.705 4.705 4.702 0.003 RESID 126 (E): C 175.768 175.768 176.032 -0.264 RESID 126 (E): CA 55.017 55.017 55.476 -0.459 RESID 126 (E): CB 30.424 30.424 33.780 -3.356 RESID 126 (E): H 9.152 9.152 9.256 -0.104 RESID 127 (D): N 126.277 126.277 123.536 2.741 RESID 127 (D): HA 4.354 4.354 4.374 -0.020 RESID 127 (D): C 175.414 175.414 176.579 -1.165 RESID 127 (D): CA 55.390 55.390 54.675 0.716 RESID 127 (D): CB 40.242 40.242 40.442 -0.200 RESID 127 (D): H 9.067 9.067 9.012 0.055 RESID 128 (G): N 106.859 106.859 103.717 3.142 RESID 128 (G): C 173.761 173.761 173.893 -0.132 RESID 128 (G): CA 45.242 45.242 45.144 0.098 RESID 128 (G): H 9.008 9.008 8.212 0.796 RESID 129 (Q): N 123.033 123.033 120.480 2.553 RESID 129 (Q): HA 4.383 4.383 4.528 -0.145 RESID 129 (Q): C 173.901 173.901 174.256 -0.355 RESID 129 (Q): CA 53.936 53.936 53.937 -0.000 RESID 129 (Q): CB 29.183 29.183 30.310 -1.127 RESID 129 (Q): H 7.825 7.825 8.234 -0.409 RESID 130 (V): N 128.263 128.263 125.968 2.295 RESID 130 (V): HA 4.872 4.872 4.752 0.120 RESID 130 (V): C 175.591 175.591 174.842 0.749 RESID 130 (V): CA 62.103 62.103 60.976 1.127 RESID 130 (V): CB 32.373 32.373 32.689 -0.316 RESID 130 (V): H 8.330 8.330 8.341 -0.011 RESID 131 (Y): N 126.702 126.702 124.923 1.779 RESID 131 (Y): HA 5.050 5.050 4.816 0.234 RESID 131 (Y): C 175.477 175.477 174.825 0.652 RESID 131 (Y): CA 56.423 56.423 56.356 0.067 RESID 131 (Y): CB 41.489 41.489 40.806 0.683 RESID 131 (Y): H 9.136 9.136 9.166 -0.030 RESID 132 (Y): N 121.626 121.626 124.130 -2.504 RESID 132 (Y): HA 5.830 5.830 5.116 0.714 RESID 132 (Y): C 175.368 175.368 175.559 -0.191 RESID 132 (Y): CA 54.068 54.068 55.974 -1.906 RESID 132 (Y): CB 39.317 39.317 40.566 -1.248 RESID 132 (Y): H 9.577 9.577 9.556 0.021 RESID 133 (T): N 120.018 120.018 121.168 -1.150 RESID 133 (T): HA 5.486 5.486 4.602 0.884 RESID 133 (T): C 174.327 174.327 172.772 1.555 RESID 133 (T): CA 61.648 61.648 62.092 -0.444 RESID 133 (T): CB 69.622 69.622 69.935 -0.313 RESID 133 (T): H 9.351 9.351 9.339 0.012 RESID 134 (L): N 127.249 127.249 128.382 -1.133 RESID 134 (L): HA 5.295 5.295 4.760 0.535 RESID 134 (L): C 174.347 174.347 174.418 -0.071 RESID 134 (L): CA 52.628 52.628 54.157 -1.528 RESID 134 (L): CB 44.535 44.535 44.931 -0.396 RESID 134 (L): H 10.010 10.010 9.488 0.522 RESID 135 (E): N 124.969 124.969 125.130 -0.161 RESID 135 (E): HA 5.578 5.578 4.796 0.782 RESID 135 (E): C 175.635 175.635 174.956 0.679 RESID 135 (E): CA 54.139 54.139 54.722 -0.583 RESID 135 (E): CB 32.163 32.163 32.746 -0.583 RESID 135 (E): H 9.109 9.109 9.105 0.004 RESID 136 (Y): N 125.868 125.868 122.870 2.998 RESID 136 (Y): HA 5.275 5.275 5.561 -0.286 RESID 136 (Y): C 170.317 170.317 172.669 -2.352 RESID 136 (Y): CA 56.011 56.011 56.117 -0.105 RESID 136 (Y): CB 42.516 42.516 42.071 0.445 RESID 136 (Y): H 8.973 8.973 8.407 0.566 RESID 137 (R): N 115.256 115.256 117.664 -2.408 RESID 137 (R): HA 5.077 5.077 4.566 0.511 RESID 137 (R): C 173.643 173.643 174.362 -0.719 RESID 137 (R): CA 53.123 53.123 53.941 -0.818 RESID 137 (R): CB 33.185 33.185 34.115 -0.930 RESID 137 (R): H 8.920 8.920 8.991 -0.071 RESID 138 (V): N 119.767 119.767 120.887 -1.120 RESID 138 (V): HA 4.786 4.786 4.646 0.140 RESID 138 (V): C 174.355 174.355 174.358 -0.003 RESID 138 (V): CA 61.783 61.783 61.194 0.590 RESID 138 (V): CB 34.162 34.162 32.991 1.171 RESID 138 (V): H 8.430 8.430 8.488 -0.058 RESID 139 (L): N 129.915 129.915 129.167 0.748 RESID 139 (L): HA 5.085 5.085 4.774 0.311 RESID 139 (L): C 176.376 176.376 175.185 1.191 RESID 139 (L): CA 54.659 54.659 54.087 0.572 RESID 139 (L): CB 44.122 44.122 44.265 -0.143 RESID 139 (L): H 9.333 9.333 9.217 0.116 RESID 140 (V): N 120.956 120.956 122.402 -1.446 RESID 140 (V): HA 4.375 4.375 4.386 -0.011 RESID 140 (V): C 177.264 177.264 176.581 0.683 RESID 140 (V): CA 61.468 61.468 60.395 1.073 RESID 140 (V): CB 32.874 32.874 33.730 -0.856 RESID 140 (V): H 8.655 8.655 8.060 0.595 RESID 141 (G): N 119.059 119.059 118.558 0.501 RESID 141 (G): C 174.482 174.482 174.336 0.146 RESID 141 (G): CA 47.168 47.168 46.555 0.613 RESID 141 (G): H 8.940 8.940 8.887 0.053 RESID 142 (D): N 124.652 124.652 124.530 0.122 RESID 142 (D): HA 4.634 4.634 4.867 -0.233 RESID 142 (D): C 175.588 175.588 175.439 0.149 RESID 142 (D): CA 54.390 54.390 53.769 0.621 RESID 142 (D): CB 41.264 41.264 40.938 0.326 RESID 142 (D): H 8.722 8.722 8.561 0.161 RESID 143 (N): N 118.203 118.203 117.497 0.706 RESID 143 (N): HA 4.927 4.927 4.881 0.046 RESID 143 (N): C 174.095 174.095 173.572 0.523 RESID 143 (N): CA 52.406 52.406 52.492 -0.086 RESID 143 (N): CB 41.063 41.063 42.379 -1.316 RESID 143 (N): H 8.023 8.023 7.705 0.318 RESID 144 (V): N 123.424 123.424 120.617 2.807 RESID 144 (V): HA 4.080 4.080 3.920 0.160 RESID 144 (V): C 175.767 175.767 176.113 -0.346 RESID 144 (V): CA 63.309 63.309 63.816 -0.507 RESID 144 (V): H 8.857 8.857 8.560 0.297 RESID 145 (E): N 130.709 130.709 128.697 2.012 RESID 145 (E): HA 4.405 4.405 4.054 0.351 RESID 145 (E): C 176.522 176.522 175.980 0.542 RESID 145 (E): CA 57.964 57.964 58.744 -0.780 RESID 145 (E): CB 32.355 32.355 31.021 1.334 RESID 145 (E): H 9.487 9.487 9.097 0.390 RESID 146 (R): N 113.222 113.222 112.514 0.708 RESID 146 (R): HA 5.061 5.061 4.494 0.567 RESID 146 (R): C 172.055 172.055 173.629 -1.574 RESID 146 (R): CA 54.381 54.381 55.216 -0.835 RESID 146 (R): CB 32.991 32.991 31.576 1.415 RESID 146 (R): H 7.657 7.657 7.256 0.401 RESID 147 (H): N 125.158 125.158 117.760 7.398 RESID 147 (H): HA 4.632 4.632 4.438 0.194 RESID 147 (H): C 172.407 172.407 172.846 -0.439 RESID 147 (H): CA 54.196 54.196 56.081 -1.885 RESID 147 (H): CB 31.936 31.936 31.169 0.767 RESID 147 (H): H 9.295 9.295 8.338 0.957 RESID 148 (D): N 122.383 122.383 120.875 1.508 RESID 148 (D): HA 6.127 6.127 5.045 1.082 RESID 148 (D): C 174.350 174.350 173.079 1.271 RESID 148 (D): CA 51.947 51.947 52.445 -0.498 RESID 148 (D): CB 42.968 42.968 45.046 -2.078 RESID 148 (D): H 8.879 8.879 7.886 0.993 RESID 149 (L): N 121.444 121.444 124.417 -2.973 RESID 149 (L): HA 5.289 5.289 4.953 0.336 RESID 149 (L): C 174.289 174.289 173.916 0.373 RESID 149 (L): CA 53.858 53.858 53.592 0.266 RESID 149 (L): CB 47.868 47.868 46.089 1.779 RESID 149 (L): H 8.916 8.916 8.406 0.510 RESID 150 (A): N 128.498 128.498 129.182 -0.684 RESID 150 (A): HA 6.030 6.030 5.543 0.487 RESID 150 (A): C 176.044 176.044 175.401 0.643 RESID 150 (A): CA 49.401 49.401 49.921 -0.520 RESID 150 (A): CB 21.823 21.823 22.736 -0.913 RESID 150 (A): H 9.920 9.920 9.334 0.586 RESID 151 (S): N 116.937 116.937 117.022 -0.085 RESID 151 (S): HA 5.812 5.812 5.417 0.395 RESID 151 (S): C 173.367 173.367 173.173 0.194 RESID 151 (S): CA 56.394 56.394 56.240 0.154 RESID 151 (S): CB 65.448 65.448 65.268 0.180 RESID 151 (S): H 9.360 9.360 8.347 1.013 RESID 152 (V): N 126.011 126.011 128.789 -2.778 RESID 152 (V): HA 5.409 5.409 4.715 0.694 RESID 152 (V): C 175.735 175.735 175.059 0.676 RESID 152 (V): CA 60.163 60.163 61.279 -1.117 RESID 152 (V): CB 35.920 35.920 33.918 2.002 RESID 152 (V): H 9.558 9.558 9.224 0.334 RESID 153 (T): N 118.998 118.998 123.137 -4.139 RESID 153 (T): HA 4.723 4.723 4.859 -0.136 RESID 153 (T): C 171.746 171.746 173.283 -1.537 RESID 153 (T): CA 61.221 61.221 61.194 0.027 RESID 153 (T): CB 69.300 69.300 72.146 -2.846 RESID 153 (T): H 8.960 8.960 9.085 -0.125 RESID 154 (T): N 109.883 109.883 116.907 -7.024 RESID 154 (T): HA 5.636 5.636 5.323 0.313 RESID 154 (T): C 173.904 173.904 173.886 0.018 RESID 154 (T): CA 58.391 58.391 59.783 -1.392 RESID 154 (T): CB 71.387 71.387 70.287 1.099 RESID 154 (T): H 7.940 7.940 8.412 -0.472 RESID 155 (N): N 115.138 115.138 121.474 -6.336 RESID 155 (N): HA 4.906 4.906 4.788 0.118 RESID 155 (N): C 174.994 174.994 174.800 0.194 RESID 155 (N): CA 54.345 54.345 52.830 1.515 RESID 155 (N): CB 41.807 41.807 39.700 2.107 RESID 155 (N): H 8.938 8.938 8.527 0.411 RESID 156 (R): N 125.040 125.040 125.249 -0.209 RESID 156 (R): HA 3.957 3.957 4.021 -0.064 RESID 156 (R): C 175.870 175.870 176.366 -0.496 RESID 156 (R): CA 57.124 57.124 57.025 0.099 RESID 156 (R): CB 27.659 27.659 27.846 -0.187 RESID 156 (R): H 9.364 9.364 8.943 0.421 RESID 157 (G): N 104.408 104.408 102.574 1.834 RESID 157 (G): C 173.563 173.563 173.979 -0.416 RESID 157 (G): CA 45.821 45.821 45.014 0.807 RESID 157 (G): H 8.862 8.862 8.460 0.402 RESID 158 (K): N 117.999 117.999 121.249 -3.250 RESID 158 (K): HA 4.960 4.960 4.579 0.381 RESID 158 (K): C 174.527 174.527 175.149 -0.622 RESID 158 (K): CA 53.722 53.722 54.694 -0.972 RESID 158 (K): CB 34.864 34.864 32.935 1.929 RESID 158 (K): H 7.718 7.718 7.778 -0.060 RESID 159 (L): N 124.332 124.332 127.902 -3.570 RESID 159 (L): HA 4.630 4.630 4.483 0.147 RESID 159 (L): C 175.337 175.337 174.976 0.361 RESID 159 (L): CA 54.238 54.238 54.274 -0.036 RESID 159 (L): CB 43.872 43.872 43.058 0.814 RESID 159 (L): H 9.006 9.006 9.151 -0.145 RESID 160 (I): N 128.619 128.619 127.506 1.113 RESID 160 (I): HA 4.729 4.729 4.835 -0.106 RESID 160 (I): C 173.414 173.414 174.820 -1.406 RESID 160 (I): CA 61.233 61.233 60.155 1.078 RESID 160 (I): CB 40.184 40.184 41.114 -0.930 RESID 160 (I): H 9.129 9.129 9.017 0.112 RESID 161 (T): N 122.266 122.266 122.639 -0.373 RESID 161 (T): HA 4.797 4.797 5.287 -0.490 RESID 161 (T): C 171.903 171.903 173.372 -1.469 RESID 161 (T): CA 61.666 61.666 61.198 0.468 RESID 161 (T): CB 70.025 70.025 71.221 -1.196 RESID 161 (T): H 8.818 8.818 8.568 0.250 RESID 162 (F): N 130.742 130.742 126.819 3.923 RESID 162 (F): HA 4.790 4.790 4.698 0.092 RESID 162 (F): C 173.404 173.404 173.819 -0.415 RESID 162 (F): CA 55.220 55.220 56.779 -1.560 RESID 162 (F): CB 39.740 39.740 41.156 -1.416 RESID 162 (F): H 9.219 9.219 8.987 0.232 RESID 163 (D): N 127.154 127.154 127.871 -0.717 RESID 163 (D): HA 4.956 4.956 5.156 -0.200 RESID 163 (D): C 174.933 174.933 174.712 0.221 RESID 163 (D): CA 53.410 53.410 53.497 -0.087 RESID 163 (D): CB 43.324 43.324 43.088 0.236 RESID 163 (D): H 8.862 8.862 8.223 0.639 RESID 164 (L): N 131.658 131.658 127.080 4.578 RESID 164 (L): HA 4.595 4.595 4.726 -0.131 RESID 164 (L): C 174.511 174.511 175.264 -0.753 RESID 164 (L): CA 53.971 53.971 53.954 0.017 RESID 164 (L): CB 43.097 43.097 45.091 -1.994 RESID 164 (L): H 8.938 8.938 8.755 0.183 RESID 165 (S): N 114.966 114.966 117.539 -2.573 RESID 165 (S): HA 5.186 5.186 4.889 0.297 RESID 165 (S): C 173.417 173.417 173.064 0.353 RESID 165 (S): CA 56.600 56.600 57.487 -0.887 RESID 165 (S): CB 67.205 67.205 64.886 2.319 RESID 165 (S): H 8.995 8.995 8.438 0.557 RESID 166 (T): N 118.620 118.620 121.898 -3.278 RESID 166 (T): HA 5.144 5.144 4.803 0.341 RESID 166 (T): C 173.151 173.151 172.764 0.387 RESID 166 (T): CA 60.362 60.362 61.581 -1.219 RESID 166 (T): CB 69.214 69.214 73.376 -4.162 RESID 166 (T): H 8.614 8.614 8.010 0.604 RESID 167 (A): N 124.595 124.595 125.050 -0.455 RESID 167 (A): HA 4.605 4.605 4.302 0.303 RESID 167 (A): C 179.460 179.460 178.525 0.935 RESID 167 (A): CA 51.556 51.556 52.708 -1.152 RESID 167 (A): CB 20.258 20.258 19.460 0.798 RESID 167 (A): H 8.107 8.107 8.762 -0.655 RESID 168 (E): N 123.906 123.906 121.169 2.737 RESID 168 (E): HA 4.498 4.498 4.238 0.260 RESID 168 (E): C 178.587 178.587 177.207 1.380 RESID 168 (E): CA 58.946 58.946 58.836 0.110 RESID 168 (E): CB 28.707 28.707 29.723 -1.016 RESID 168 (E): H 8.471 8.471 9.135 -0.664 RESID 169 (D): N 114.005 114.005 117.342 -3.337 RESID 169 (D): HA 4.483 4.483 4.566 -0.083 RESID 169 (D): C 177.260 177.260 176.752 0.508 RESID 169 (D): CA 55.918 55.918 55.300 0.618 RESID 169 (D): CB 40.085 40.085 40.117 -0.032 RESID 169 (D): H 8.575 8.575 8.530 0.045 RESID 170 (R): N 118.283 118.283 116.968 1.315 RESID 170 (R): HA 4.331 4.331 4.668 -0.337 RESID 170 (R): C 177.094 177.094 176.898 0.196 RESID 170 (R): CA 55.836 55.836 55.780 0.056 RESID 170 (R): CB 31.984 31.984 32.250 -0.266 RESID 170 (R): H 7.663 7.663 7.494 0.169 RESID 171 (W): N 122.336 122.336 123.448 -1.112 RESID 171 (W): HA 3.910 3.910 4.546 -0.636 RESID 171 (W): C 175.820 175.820 176.316 -0.496 RESID 171 (W): CA 60.876 60.876 62.085 -1.209 RESID 171 (W): CB 29.408 29.408 29.428 -0.020 RESID 171 (W): H 7.689 7.689 8.019 -0.330 RESID 172 (D): N 114.179 114.179 116.888 -2.709 RESID 172 (D): HA 4.017 4.017 4.502 -0.485 RESID 172 (D): C 178.442 178.442 179.124 -0.682 RESID 172 (D): CA 57.503 57.503 57.052 0.451 RESID 172 (D): CB 40.164 40.164 40.532 -0.368 RESID 172 (D): H 8.690 8.690 8.637 0.053 RESID 173 (T): N 114.661 114.661 116.551 -1.890 RESID 173 (T): HA 3.990 3.990 4.152 -0.162 RESID 173 (T): C 175.985 175.985 176.008 -0.023 RESID 173 (T): CA 65.585 65.585 65.628 -0.043 RESID 173 (T): CB 69.076 69.076 69.081 -0.005 RESID 173 (T): H 7.635 7.635 7.784 -0.149 RESID 174 (V): N 113.687 113.687 113.600 0.087 RESID 174 (V): HA 4.277 4.277 4.283 -0.006 RESID 174 (V): C 176.185 176.185 174.958 1.227 RESID 174 (V): CA 61.444 61.444 60.123 1.321 RESID 174 (V): CB 33.153 33.153 29.902 3.251 RESID 174 (V): H 7.447 7.447 7.892 -0.445 RESID 175 (K): N 123.084 123.084 120.066 3.018 RESID 175 (K): HA 2.844 2.844 3.714 -0.870 RESID 175 (K): C 177.321 177.321 178.096 -0.775 RESID 175 (K): CA 60.219 60.219 59.578 0.641 RESID 175 (K): CB 30.195 30.195 31.580 -1.385 RESID 175 (K): H 7.548 7.548 7.131 0.417 RESID 176 (S): N 114.046 114.046 114.897 -0.851 RESID 176 (S): HA 3.820 3.820 4.190 -0.370 RESID 176 (S): C 176.927 176.927 176.213 0.714 RESID 176 (S): CA 61.600 61.600 59.896 1.704 RESID 176 (S): CB 62.048 62.048 62.881 -0.833 RESID 176 (S): H 8.161 8.161 7.942 0.219 RESID 177 (L): N 126.125 126.125 123.659 2.466 RESID 177 (L): HA 4.173 4.173 3.803 0.370 RESID 177 (L): C 178.403 178.403 177.992 0.411 RESID 177 (L): CA 57.702 57.702 57.722 -0.020 RESID 177 (L): CB 41.076 41.076 41.279 -0.203 RESID 177 (L): H 7.587 7.587 7.250 0.337 RESID 178 (F): N 119.582 119.582 117.192 2.390 RESID 178 (F): HA 4.282 4.282 4.033 0.249 RESID 178 (F): C 177.277 177.277 177.919 -0.642 RESID 178 (F): CA 58.710 58.710 61.416 -2.706 RESID 178 (F): CB 35.540 35.540 37.541 -2.001 RESID 178 (F): H 9.067 9.067 6.750 2.317 RESID 179 (D): N 120.599 120.599 118.913 1.686 RESID 179 (D): HA 4.340 4.340 4.484 -0.144 RESID 179 (D): C 179.216 179.216 178.949 0.267 RESID 179 (D): CA 57.902 57.902 57.531 0.371 RESID 179 (D): CB 40.957 40.957 40.650 0.307 RESID 179 (D): H 8.578 8.578 7.659 0.919 RESID 180 (T): N 118.300 118.300 117.298 1.002 RESID 180 (T): HA 3.849 3.849 4.060 -0.211 RESID 180 (T): C 176.875 176.875 176.780 0.095 RESID 180 (T): CA 66.977 66.977 66.895 0.082 RESID 180 (T): CB 68.886 68.886 68.983 -0.097 RESID 180 (T): H 7.771 7.771 8.379 -0.608 RESID 181 (V): N 123.234 123.234 121.590 1.644 RESID 181 (V): HA 3.594 3.594 3.951 -0.357 RESID 181 (V): C 180.016 180.016 176.930 3.086 RESID 181 (V): CA 66.756 66.756 65.343 1.413 RESID 181 (V): CB 31.712 31.712 31.788 -0.076 RESID 181 (V): H 8.831 8.831 8.462 0.369 RESID 182 (A): N 124.654 124.654 121.520 3.134 RESID 182 (A): HA 4.262 4.262 4.140 0.122 RESID 182 (A): C 180.510 180.510 178.970 1.540 RESID 182 (A): CA 56.459 56.459 55.098 1.361 RESID 182 (A): CB 17.563 17.563 18.552 -0.989 RESID 182 (A): H 9.662 9.662 8.362 1.300 RESID 183 (S): N 112.325 112.325 112.387 -0.062 RESID 183 (S): HA 4.173 4.173 4.441 -0.268 RESID 183 (S): C 173.817 173.817 175.993 -2.176 RESID 183 (S): CA 61.155 61.155 60.212 0.944 RESID 183 (S): CB 63.140 63.140 63.932 -0.792 RESID 183 (S): H 7.988 7.988 7.964 0.024 RESID 184 (S): N 117.332 117.332 117.868 -0.536 RESID 184 (S): HA 4.356 4.356 4.368 -0.012 RESID 184 (S): C 174.163 174.163 175.858 -1.695 RESID 184 (S): CA 59.502 59.502 59.585 -0.083 RESID 184 (S): CB 63.416 63.416 63.554 -0.138 RESID 184 (S): H 7.766 7.766 7.760 0.006 RESID 185 (F): N 124.827 124.827 123.002 1.825 RESID 185 (F): HA 5.163 5.163 4.527 0.636 RESID 185 (F): C 174.545 174.545 174.895 -0.350 RESID 185 (F): CA 57.502 57.502 58.146 -0.644 RESID 185 (F): CB 38.390 38.390 38.907 -0.517 RESID 185 (F): H 7.101 7.101 7.410 -0.309 RESID 186 (H): N 127.050 127.050 121.972 5.078 RESID 186 (H): HA 5.153 5.153 4.522 0.631 RESID 186 (H): C 172.836 172.836 173.532 -0.696 RESID 186 (H): CA 54.156 54.156 55.146 -0.990 RESID 186 (H): CB 32.003 32.003 34.114 -2.111 RESID 186 (H): H 8.645 8.645 8.333 0.312 RESID 187 (V): N 114.268 114.268 119.515 -5.247 RESID 187 (V): HA 5.160 5.160 5.269 -0.109 RESID 187 (V): C 174.449 174.449 174.258 0.191 RESID 187 (V): CA 58.353 58.353 59.262 -0.909 RESID 187 (V): CB 33.409 33.409 35.113 -1.704 RESID 187 (V): H 7.466 7.466 7.505 -0.039 N HA C CA CB H RESID 21 (L): 0.145 0.222 -0.475 -0.526 0.970 0.084 RESID 22 (G): 3.194 ----- -0.419 -0.745 ----- -0.203 RESID 23 (S): 0.688 -0.184 1.058 0.990 -0.985 0.485 RESID 24 (C): -0.069 -0.089 -0.726 0.192 -0.291 0.189 RESID 25 (G): 1.158 ----- 0.562 0.705 ----- 0.243 RESID 26 (G): 1.360 ----- 0.124 0.315 ----- -0.473 RESID 27 (V): 1.411 -0.268 0.945 1.700 -2.241 -0.207 RESID 28 (G): 0.569 ----- -0.278 0.687 ----- -0.065 RESID 29 (I): -0.809 -0.041 0.292 -0.474 0.250 -0.412 RESID 30 (A): 3.385 -0.080 1.898 1.830 -1.608 1.016 RESID 31 (S): -1.566 0.078 0.234 -0.492 0.110 -0.180 RESID 32 (L): -0.761 0.392 -0.278 0.199 1.087 -0.251 RESID 33 (Q): -0.437 -0.081 -1.133 -0.579 0.028 1.077 RESID 34 (R): -0.164 0.380 1.133 0.603 0.447 -0.114 RESID 35 (Y): 3.421 -0.347 -0.198 -0.491 -0.640 0.851 RESID 36 (S): -1.496 -0.318 -0.463 -0.222 -1.094 -0.411 RESID 37 (D): 3.787 -0.308 -0.894 -0.665 -1.511 0.276 RESID 38 (T): 1.653 0.276 0.028 -1.378 -0.340 -0.030 RESID 39 (K): 3.522 0.188 0.272 -0.712 -0.930 0.234 RESID 40 (D): 2.688 0.273 -0.504 0.366 1.005 0.021 RESID 41 (G): 0.414 ----- -0.735 1.523 ----- -0.954 RESID 42 (Y): -4.119 -0.500 -0.029 1.462 0.520 -0.324 RESID 43 (E): -3.290 0.260 -0.911 -0.531 -0.739 0.019 RESID 44 (F): -6.649 0.035 -0.011 -1.825 -2.273 -0.282 RESID 45 (L): -6.310 0.808 0.360 -0.614 1.632 1.573 RESID 46 (Y): -6.666 0.221 -0.896 1.180 -0.492 0.928 RESID 47 (P): ----- 0.152 0.125 0.442 -0.447 ----- RESID 48 (N): -0.697 -0.255 0.002 2.350 -0.134 0.336 RESID 49 (G): 3.819 ----- 0.223 0.174 ----- 0.083 RESID 50 (W): 1.960 0.293 -0.868 0.944 -0.071 0.341 RESID 51 (I): -2.269 0.164 0.455 -0.749 1.540 0.932 RESID 52 (G): 0.239 ----- -0.048 1.524 ----- 0.430 RESID 53 (V): -2.481 -0.007 -0.324 0.110 0.643 -1.005 RESID 54 (D): -0.712 -0.099 0.843 -0.061 -0.199 -0.136 RESID 55 (V): 3.146 -0.281 1.580 0.818 -0.652 -0.106 RESID 56 (K): 3.385 -0.109 0.319 0.695 -0.631 0.330 RESID 57 (G): -0.494 ----- 0.187 0.775 ----- -0.251 RESID 58 (A): 0.425 -0.072 0.031 0.915 0.068 0.274 RESID 59 (S): -0.373 0.305 -1.367 -1.040 0.452 -0.060 RESID 60 (P): ----- -0.057 0.078 0.585 -0.660 ----- RESID 61 (G): 0.451 ----- -0.125 0.396 ----- 0.187 RESID 62 (V): -1.158 0.461 0.060 -1.480 -0.050 0.191 RESID 63 (D): 1.772 0.129 0.794 1.064 0.559 0.449 RESID 64 (V): -2.198 0.097 -0.957 -0.032 0.102 -0.108 RESID 65 (V): 2.855 0.619 1.154 -0.105 2.517 0.194 RESID 66 (F): -3.136 0.324 -0.494 0.086 1.990 -0.995 RESID 67 (R): -4.401 0.003 -0.181 -0.781 0.642 0.780 RESID 68 (D): -1.702 0.290 0.341 2.756 1.558 -0.862 RESID 69 (L): -0.374 0.035 -0.440 0.383 0.966 -0.180 RESID 70 (I): 1.942 0.169 0.829 -1.716 -0.061 0.498 RESID 71 (E): 5.521 -0.166 0.628 -0.232 -2.679 0.795 RESID 72 (R): -1.778 -0.143 0.124 0.107 -0.525 -0.401 RESID 73 (D): -1.862 -0.094 -2.311 -0.638 0.302 0.110 RESID 74 (E): 4.424 0.834 -0.864 0.254 1.575 -0.238 RESID 75 (N): -2.558 -0.122 -1.274 0.209 0.764 0.417 RESID 76 (L): -7.317 0.187 -0.218 -0.771 0.570 1.068 RESID 77 (S): -6.628 0.332 -0.027 -0.932 0.439 -0.106 RESID 78 (V): 3.313 0.068 0.529 0.847 -0.771 -0.288 RESID 79 (I): 2.879 -0.016 0.876 -0.297 1.122 1.380 RESID 80 (I): 2.052 -0.111 0.514 0.346 -0.352 -0.052 RESID 81 (S): -0.298 0.153 0.764 -0.883 -0.879 0.128 RESID 82 (E): 0.623 -0.247 -0.021 1.603 -0.232 0.195 RESID 83 (I): 0.574 -0.000 -1.169 0.615 1.596 0.282 RESID 84 (P): ----- -0.027 0.769 0.125 -0.350 ----- RESID 85 (S): -2.076 -0.050 -0.383 -0.331 0.174 -0.130 RESID 86 (D): 1.209 -0.098 -0.062 -0.667 -0.356 0.191 RESID 87 (K): 0.609 0.070 0.585 -0.475 -2.168 0.372 RESID 88 (T): 0.073 -0.011 -0.215 0.913 -0.703 0.245 RESID 89 (L): -0.638 -0.011 0.039 -0.579 0.712 -0.888 RESID 90 (T): -2.564 0.143 0.779 -1.162 0.213 -0.134 RESID 91 (D): 0.162 0.090 -0.662 0.059 1.091 -0.320 RESID 92 (L): 0.373 0.172 -0.303 -1.208 -0.929 -0.018 RESID 93 (G): 3.392 ----- 1.730 -0.759 ----- 0.248 RESID 94 (T): 1.186 -0.296 -1.860 0.522 -0.346 0.708 RESID 95 (A): -0.838 -0.595 -0.473 0.069 -0.840 0.072 RESID 96 (T): -4.249 -0.508 -1.456 -0.477 -0.127 0.072 RESID 97 (D): 0.227 -0.193 0.941 0.624 -0.216 -0.706 RESID 98 (V): 1.649 -0.334 0.292 0.051 -0.044 -0.346 RESID 99 (G): 0.696 ----- -1.040 1.597 ----- 0.728 RESID 100 (Y): -0.572 -0.007 0.829 0.217 -1.151 0.944 RESID 101 (R): 2.561 0.060 0.201 0.833 -0.009 -0.137 RESID 102 (F): -0.999 0.187 0.455 -1.441 -0.683 -0.164 RESID 103 (M): -0.176 0.017 -0.279 -0.235 2.551 0.598 RESID 104 (K): -1.459 -0.015 -1.112 0.085 -0.340 -0.177 RESID 105 (T): -2.505 -0.094 0.304 -0.798 0.177 -0.281 RESID 106 (V): 1.119 0.190 1.327 -0.345 0.179 -0.395 RESID 107 (N): 2.563 0.130 1.153 0.408 0.190 0.317 RESID 108 (D): 1.457 0.161 0.393 -0.526 0.155 0.197 RESID 109 (A): 1.079 0.170 -0.379 -1.262 -0.331 0.017 RESID 110 (S): 0.780 -0.078 -0.869 1.111 0.677 -0.043 RESID 111 (Q): -2.771 0.353 -1.022 -3.097 0.176 0.068 RESID 112 (G): 0.835 ----- -0.857 -0.846 ----- -0.068 RESID 113 (D): 0.291 -0.188 -0.367 0.242 -2.303 0.582 RESID 114 (R): -3.155 0.576 1.393 -1.214 1.324 -0.249 RESID 115 (Q): -2.758 0.013 -0.065 0.205 -1.567 0.375 RESID 116 (A): 3.169 0.048 -0.053 0.495 0.021 1.271 RESID 117 (E): 0.617 -0.023 -0.693 -0.623 0.130 0.585 RESID 118 (L): -0.582 -0.173 0.055 0.276 0.687 -0.035 RESID 119 (I): 0.095 0.185 -1.038 -0.883 0.369 0.507 RESID 120 (N): -0.622 0.098 -0.532 0.743 0.713 0.080 RESID 121 (A): 1.930 0.137 -0.339 0.003 1.329 -0.270 RESID 122 (E): 0.495 0.054 -0.288 0.305 -0.012 0.362 RESID 123 (A): 0.874 0.101 0.152 0.325 1.101 0.390 RESID 124 (R): 1.329 0.049 -1.186 0.268 -1.746 0.023 RESID 125 (D): 0.743 -0.408 0.755 -0.380 0.432 0.010 RESID 126 (E): 1.361 0.003 -0.264 -0.459 -3.356 -0.104 RESID 127 (D): 2.741 -0.020 -1.165 0.716 -0.200 0.055 RESID 128 (G): 3.142 ----- -0.132 0.098 ----- 0.796 RESID 129 (Q): 2.553 -0.145 -0.355 -0.000 -1.127 -0.409 RESID 130 (V): 2.295 0.120 0.749 1.127 -0.316 -0.011 RESID 131 (Y): 1.779 0.234 0.652 0.067 0.683 -0.030 RESID 132 (Y): -2.504 0.714 -0.191 -1.906 -1.248 0.021 RESID 133 (T): -1.150 0.884 1.555 -0.444 -0.313 0.012 RESID 134 (L): -1.133 0.535 -0.071 -1.528 -0.396 0.522 RESID 135 (E): -0.161 0.782 0.679 -0.583 -0.583 0.004 RESID 136 (Y): 2.998 -0.286 -2.352 -0.105 0.445 0.566 RESID 137 (R): -2.408 0.511 -0.719 -0.818 -0.930 -0.071 RESID 138 (V): -1.120 0.140 -0.003 0.590 1.171 -0.058 RESID 139 (L): 0.748 0.311 1.191 0.572 -0.143 0.116 RESID 140 (V): -1.446 -0.011 0.683 1.073 -0.856 0.595 RESID 141 (G): 0.501 ----- 0.146 0.613 ----- 0.053 RESID 142 (D): 0.122 -0.233 0.149 0.621 0.326 0.161 RESID 143 (N): 0.706 0.046 0.523 -0.086 -1.316 0.318 RESID 144 (V): 2.807 0.160 -0.346 -0.507 ----- 0.297 RESID 145 (E): 2.012 0.351 0.542 -0.780 1.334 0.390 RESID 146 (R): 0.708 0.567 -1.574 -0.835 1.415 0.401 RESID 147 (H): 7.398 0.194 -0.439 -1.885 0.767 0.957 RESID 148 (D): 1.508 1.082 1.271 -0.498 -2.078 0.993 RESID 149 (L): -2.973 0.336 0.373 0.266 1.779 0.510 RESID 150 (A): -0.684 0.487 0.643 -0.520 -0.913 0.586 RESID 151 (S): -0.085 0.395 0.194 0.154 0.180 1.013 RESID 152 (V): -2.778 0.694 0.676 -1.117 2.002 0.334 RESID 153 (T): -4.139 -0.136 -1.537 0.027 -2.846 -0.125 RESID 154 (T): -7.024 0.313 0.018 -1.392 1.099 -0.472 RESID 155 (N): -6.336 0.118 0.194 1.515 2.107 0.411 RESID 156 (R): -0.209 -0.064 -0.496 0.099 -0.187 0.421 RESID 157 (G): 1.834 ----- -0.416 0.807 ----- 0.402 RESID 158 (K): -3.250 0.381 -0.622 -0.972 1.929 -0.060 RESID 159 (L): -3.570 0.147 0.361 -0.036 0.814 -0.145 RESID 160 (I): 1.113 -0.106 -1.406 1.078 -0.930 0.112 RESID 161 (T): -0.373 -0.490 -1.469 0.468 -1.196 0.250 RESID 162 (F): 3.923 0.092 -0.415 -1.560 -1.416 0.232 RESID 163 (D): -0.717 -0.200 0.221 -0.087 0.236 0.639 RESID 164 (L): 4.578 -0.131 -0.753 0.017 -1.994 0.183 RESID 165 (S): -2.573 0.297 0.353 -0.887 2.319 0.557 RESID 166 (T): -3.278 0.341 0.387 -1.219 -4.162 0.604 RESID 167 (A): -0.455 0.303 0.935 -1.152 0.798 -0.655 RESID 168 (E): 2.737 0.260 1.380 0.110 -1.016 -0.664 RESID 169 (D): -3.337 -0.083 0.508 0.618 -0.032 0.045 RESID 170 (R): 1.315 -0.337 0.196 0.056 -0.266 0.169 RESID 171 (W): -1.112 -0.636 -0.496 -1.209 -0.020 -0.330 RESID 172 (D): -2.709 -0.485 -0.682 0.451 -0.368 0.053 RESID 173 (T): -1.890 -0.162 -0.023 -0.043 -0.005 -0.149 RESID 174 (V): 0.087 -0.006 1.227 1.321 3.251 -0.445 RESID 175 (K): 3.018 -0.870 -0.775 0.641 -1.385 0.417 RESID 176 (S): -0.851 -0.370 0.714 1.704 -0.833 0.219 RESID 177 (L): 2.466 0.370 0.411 -0.020 -0.203 0.337 RESID 178 (F): 2.390 0.249 -0.642 -2.706 -2.001 2.317 RESID 179 (D): 1.686 -0.144 0.267 0.371 0.307 0.919 RESID 180 (T): 1.002 -0.211 0.095 0.082 -0.097 -0.608 RESID 181 (V): 1.644 -0.357 3.086 1.413 -0.076 0.369 RESID 182 (A): 3.134 0.122 1.540 1.361 -0.989 1.300 RESID 183 (S): -0.062 -0.268 -2.176 0.944 -0.792 0.024 RESID 184 (S): -0.536 -0.012 -1.695 -0.083 -0.138 0.006 RESID 185 (F): 1.825 0.636 -0.350 -0.644 -0.517 -0.309 RESID 186 (H): 5.078 0.631 -0.696 -0.990 -2.111 0.312 RESID 187 (V): -5.247 -0.109 0.191 -0.909 -1.704 -0.039 DATA CS_STAT_INFO N RMS: 2.609 ppm Count: 164 Average Difference: -0.028 +/- 2.617 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 183 Average Difference: -0.074 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.840 ppm Count: 168 Average Difference: 0.032 +/- 0.842 ppm DATA CS_STAT_INFO CA RMS: 0.920 ppm Count: 168 Average Difference: 0.022 +/- 0.923 ppm DATA CS_STAT_INFO CB RMS: 1.179 ppm Count: 152 Average Difference: 0.108 +/- 1.177 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 164 Average Difference: -0.162 +/- 0.495 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 20 (P): HA 4.472 4.472 4.528 -0.056 RESID 20 (P): C 177.006 177.006 176.392 0.614 RESID 20 (P): CA 63.040 63.040 62.600 0.440 RESID 20 (P): CB 32.064 32.064 32.538 -0.474 RESID 21 (L): N 122.423 122.423 122.126 0.297 RESID 21 (L): HA 4.341 4.341 4.582 -0.241 RESID 21 (L): C 177.928 177.928 177.535 0.393 RESID 21 (L): CA 55.318 55.318 55.234 0.084 RESID 21 (L): CB 42.266 42.266 42.478 -0.213 RESID 21 (L): H 8.551 8.551 8.342 0.209 RESID 22 (G): N 109.759 109.759 111.072 -1.313 RESID 22 (G): C 174.309 174.309 173.674 0.635 RESID 22 (G): CA 45.230 45.230 44.723 0.507 RESID 22 (G): H 8.423 8.423 8.069 0.354 RESID 23 (S): N 115.538 115.538 117.661 -2.123 RESID 23 (S): HA 4.488 4.488 4.543 -0.055 RESID 23 (S): C 174.841 174.841 174.660 0.181 RESID 23 (S): CA 58.329 58.329 58.467 -0.138 RESID 23 (S): CB 63.957 63.957 64.282 -0.325 RESID 23 (S): H 8.233 8.233 8.439 -0.206 RESID 24 (C): N 120.699 120.699 120.753 -0.054 RESID 24 (C): HA 4.542 4.542 4.584 -0.042 RESID 24 (C): C 175.079 175.079 176.297 -1.218 RESID 24 (C): CA 58.717 58.717 58.368 0.349 RESID 24 (C): CB 27.969 27.969 29.893 -1.924 RESID 24 (C): H 8.493 8.493 8.175 0.318 RESID 25 (G): N 110.895 110.895 112.742 -1.847 RESID 25 (G): C 174.402 174.402 174.663 -0.261 RESID 25 (G): CA 45.478 45.478 45.287 0.191 RESID 25 (G): H 8.449 8.449 8.803 -0.354 RESID 26 (G): N 108.733 108.733 108.777 -0.044 RESID 26 (G): C 174.113 174.113 173.424 0.689 RESID 26 (G): CA 45.180 45.180 44.449 0.731 RESID 26 (G): H 8.236 8.236 7.746 0.490 RESID 27 (V): N 118.903 118.903 121.121 -2.218 RESID 27 (V): HA 4.124 4.124 4.309 -0.185 RESID 27 (V): C 176.630 176.630 174.707 1.923 RESID 27 (V): CA 62.385 62.385 61.302 1.083 RESID 27 (V): CB 32.521 32.521 33.120 -0.599 RESID 27 (V): H 8.019 8.019 8.156 -0.137 RESID 28 (G): N 112.317 112.317 113.369 -1.052 RESID 28 (G): C 174.378 174.378 175.377 -0.999 RESID 28 (G): CA 45.346 45.346 45.212 0.134 RESID 28 (G): H 8.483 8.483 8.335 0.148 RESID 29 (I): N 119.788 119.788 117.109 2.679 RESID 29 (I): HA 4.081 4.081 4.110 -0.029 RESID 29 (I): C 176.168 176.168 175.427 0.741 RESID 29 (I): CA 61.412 61.412 62.949 -1.537 RESID 29 (I): CB 38.557 38.557 38.141 0.416 RESID 29 (I): H 7.948 7.948 7.983 -0.035 RESID 30 (A): N 126.009 126.009 124.574 1.435 RESID 30 (A): HA 4.288 4.288 4.485 -0.197 RESID 30 (A): C 177.504 177.504 176.069 1.435 RESID 30 (A): CA 52.865 52.865 51.957 0.908 RESID 30 (A): CB 18.966 18.966 18.365 0.601 RESID 30 (A): H 8.247 8.247 7.919 0.328 RESID 31 (S): N 113.949 113.949 113.194 0.755 RESID 31 (S): HA 4.392 4.392 4.518 -0.126 RESID 31 (S): C 173.644 173.644 173.066 0.578 RESID 31 (S): CA 58.329 58.329 58.229 0.100 RESID 31 (S): CB 63.609 63.609 64.226 -0.617 RESID 31 (S): H 8.045 8.045 8.469 -0.424 RESID 32 (L): N 122.240 122.240 122.057 0.183 RESID 32 (L): HA 4.545 4.545 4.469 0.076 RESID 32 (L): C 176.001 176.001 176.145 -0.144 RESID 32 (L): CA 53.877 53.877 53.920 -0.043 RESID 32 (L): CB 44.245 44.245 43.581 0.664 RESID 32 (L): H 7.749 7.749 7.755 -0.006 RESID 33 (Q): N 120.685 120.685 120.516 0.169 RESID 33 (Q): HA 4.382 4.382 4.535 -0.153 RESID 33 (Q): C 172.944 172.944 173.470 -0.526 RESID 33 (Q): CA 53.461 53.461 54.190 -0.729 RESID 33 (Q): CB 30.743 30.743 33.119 -2.376 RESID 33 (Q): H 8.780 8.780 7.989 0.791 RESID 34 (R): N 120.341 120.341 121.175 -0.834 RESID 34 (R): HA 4.904 4.904 4.579 0.325 RESID 34 (R): C 175.846 175.846 174.781 1.065 RESID 34 (R): CA 55.701 55.701 54.901 0.799 RESID 34 (R): CB 32.742 32.742 32.857 -0.115 RESID 34 (R): H 8.274 8.274 8.389 -0.115 RESID 35 (Y): N 128.733 128.733 126.869 1.864 RESID 35 (Y): HA 4.558 4.558 4.624 -0.066 RESID 35 (Y): C 173.307 173.307 173.135 0.172 RESID 35 (Y): CA 57.733 57.733 57.359 0.374 RESID 35 (Y): CB 41.583 41.583 41.396 0.187 RESID 35 (Y): H 9.104 9.104 8.343 0.761 RESID 36 (S): N 119.150 119.150 120.528 -1.378 RESID 36 (S): HA 4.786 4.786 4.947 -0.161 RESID 36 (S): C 172.002 172.002 172.506 -0.504 RESID 36 (S): CA 56.341 56.341 56.322 0.019 RESID 36 (S): CB 65.327 65.327 66.266 -0.939 RESID 36 (S): H 7.398 7.398 7.694 -0.296 RESID 37 (D): N 124.935 124.935 121.000 3.935 RESID 37 (D): HA 4.671 4.671 4.959 -0.288 RESID 37 (D): C 176.089 176.089 176.610 -0.521 RESID 37 (D): CA 52.809 52.809 53.862 -1.053 RESID 37 (D): CB 42.465 42.465 43.663 -1.198 RESID 37 (D): H 8.607 8.607 8.589 0.018 RESID 38 (T): N 117.032 117.032 120.791 -3.759 RESID 38 (T): HA 4.316 4.316 3.884 0.432 RESID 38 (T): C 175.794 175.794 175.763 0.031 RESID 38 (T): CA 63.123 63.123 65.318 -2.195 RESID 38 (T): CB 68.905 68.905 69.233 -0.328 RESID 38 (T): H 8.470 8.470 8.406 0.064 RESID 39 (K): N 124.893 124.893 120.814 4.079 RESID 39 (K): HA 4.189 4.189 3.982 0.207 RESID 39 (K): C 177.678 177.678 177.454 0.224 RESID 39 (K): CA 58.795 58.795 59.418 -0.623 RESID 39 (K): CB 31.668 31.668 32.633 -0.965 RESID 39 (K): H 8.201 8.201 7.779 0.422 RESID 40 (D): N 118.183 118.183 115.229 2.954 RESID 40 (D): HA 4.821 4.821 4.576 0.245 RESID 40 (D): C 176.752 176.752 177.217 -0.465 RESID 40 (D): CA 54.879 54.879 54.421 0.458 RESID 40 (D): CB 41.869 41.869 40.868 1.001 RESID 40 (D): H 8.480 8.480 8.473 0.007 RESID 41 (G): N 108.978 108.978 107.302 1.676 RESID 41 (G): C 172.396 172.396 173.224 -0.828 RESID 41 (G): CA 47.116 47.116 45.658 1.458 RESID 41 (G): H 7.421 7.421 8.439 -1.018 RESID 42 (Y): N 112.046 112.046 116.444 -4.398 RESID 42 (Y): HA 5.394 5.394 5.883 -0.489 RESID 42 (Y): C 173.028 173.028 173.056 -0.028 RESID 42 (Y): CA 55.832 55.832 54.492 1.340 RESID 42 (Y): CB 41.854 41.854 41.929 -0.075 RESID 42 (Y): H 7.506 7.506 7.828 -0.322 RESID 43 (E): N 117.470 117.470 119.218 -1.748 RESID 43 (E): HA 5.468 5.468 4.988 0.480 RESID 43 (E): C 173.311 173.311 174.336 -1.025 RESID 43 (E): CA 54.231 54.231 55.270 -1.039 RESID 43 (E): CB 33.625 33.625 33.538 0.087 RESID 43 (E): H 8.934 8.934 8.770 0.164 RESID 44 (F): N 112.795 112.795 115.753 -2.958 RESID 44 (F): HA 4.842 4.842 5.099 -0.257 RESID 44 (F): C 172.776 172.776 173.151 -0.375 RESID 44 (F): CA 56.616 56.616 56.734 -0.118 RESID 44 (F): CB 40.449 40.449 41.674 -1.225 RESID 44 (F): H 8.532 8.532 8.247 0.285 RESID 45 (L): N 119.784 119.784 121.797 -2.013 RESID 45 (L): HA 5.520 5.520 5.016 0.504 RESID 45 (L): C 174.965 174.965 176.888 -1.923 RESID 45 (L): CA 52.774 52.774 53.995 -1.221 RESID 45 (L): CB 44.650 44.650 43.476 1.174 RESID 45 (L): H 9.241 9.241 8.834 0.407 RESID 46 (Y): N 113.008 113.008 117.952 -4.944 RESID 46 (Y): HA 4.913 4.913 4.589 0.324 RESID 46 (Y): C 171.354 171.354 172.033 -0.679 RESID 46 (Y): CA 54.757 54.757 54.981 -0.224 RESID 46 (Y): CB 38.147 38.147 37.737 0.410 RESID 46 (Y): H 8.951 8.951 8.368 0.583 RESID 47 (P): HA 4.007 4.007 4.321 -0.314 RESID 47 (P): C 176.165 176.165 176.280 -0.115 RESID 47 (P): CA 63.318 63.318 62.116 1.202 RESID 47 (P): CB 31.340 31.340 32.593 -1.253 RESID 48 (N): N 119.923 119.923 119.216 0.707 RESID 48 (N): HA 4.263 4.263 4.273 -0.010 RESID 48 (N): C 176.347 176.347 176.472 -0.125 RESID 48 (N): CA 55.201 55.201 53.390 1.811 RESID 48 (N): CB 38.588 38.588 37.754 0.834 RESID 48 (N): H 8.163 8.163 8.536 -0.373 RESID 49 (G): N 111.442 111.442 106.779 4.663 RESID 49 (G): C 174.985 174.985 174.434 0.551 RESID 49 (G): CA 45.392 45.392 45.282 0.110 RESID 49 (G): H 8.702 8.702 8.707 -0.005 RESID 50 (W): N 122.100 122.100 120.792 1.308 RESID 50 (W): HA 5.342 5.342 5.344 -0.002 RESID 50 (W): C 176.370 176.370 177.545 -1.175 RESID 50 (W): CA 57.293 57.293 56.351 0.942 RESID 50 (W): CB 30.104 30.104 30.097 0.007 RESID 50 (W): H 8.008 8.008 7.742 0.266 RESID 51 (I): N 117.163 117.163 119.665 -2.502 RESID 51 (I): HA 4.955 4.955 4.835 0.120 RESID 51 (I): C 175.549 175.549 175.168 0.381 RESID 51 (I): CA 59.228 59.228 59.959 -0.731 RESID 51 (I): CB 42.089 42.089 40.542 1.547 RESID 51 (I): H 9.249 9.249 8.620 0.629 RESID 52 (G): N 111.812 111.812 112.317 -0.505 RESID 52 (G): C 173.956 173.956 174.038 -0.082 RESID 52 (G): CA 45.404 45.404 44.080 1.324 RESID 52 (G): H 8.787 8.787 8.494 0.293 RESID 53 (V): N 122.174 122.174 125.954 -3.780 RESID 53 (V): HA 4.144 4.144 4.283 -0.139 RESID 53 (V): C 174.921 174.921 175.198 -0.277 RESID 53 (V): CA 60.657 60.657 60.385 0.272 RESID 53 (V): CB 34.040 34.040 33.712 0.329 RESID 53 (V): H 7.763 7.763 8.421 -0.658 RESID 54 (D): N 125.424 125.424 125.373 0.051 RESID 54 (D): HA 4.589 4.589 4.591 -0.002 RESID 54 (D): C 176.890 176.890 175.815 1.075 RESID 54 (D): CA 54.450 54.450 53.434 1.016 RESID 54 (D): CB 41.173 41.173 41.462 -0.289 RESID 54 (D): H 8.425 8.425 8.528 -0.103 RESID 55 (V): N 120.335 120.335 113.848 6.487 RESID 55 (V): HA 4.168 4.168 4.348 -0.180 RESID 55 (V): C 176.785 176.785 175.014 1.771 RESID 55 (V): CA 61.919 61.919 61.428 0.490 RESID 55 (V): CB 31.790 31.790 32.422 -0.632 RESID 55 (V): H 8.215 8.215 8.312 -0.097 RESID 56 (K): N 124.881 124.881 121.445 3.436 RESID 56 (K): HA 4.202 4.202 4.313 -0.111 RESID 56 (K): C 177.828 177.828 177.776 0.052 RESID 56 (K): CA 58.003 58.003 57.510 0.493 RESID 56 (K): CB 31.637 31.637 32.321 -0.684 RESID 56 (K): H 8.331 8.331 7.883 0.448 RESID 57 (G): N 111.152 111.152 112.134 -0.982 RESID 57 (G): C 174.253 174.253 174.026 0.227 RESID 57 (G): CA 45.360 45.360 44.772 0.588 RESID 57 (G): H 8.651 8.651 8.953 -0.302 RESID 58 (A): N 123.085 123.085 122.886 0.199 RESID 58 (A): HA 4.383 4.383 4.429 -0.046 RESID 58 (A): C 177.125 177.125 176.631 0.494 RESID 58 (A): CA 52.354 52.354 51.309 1.045 RESID 58 (A): CB 19.617 19.617 19.688 -0.071 RESID 58 (A): H 7.839 7.839 7.607 0.232 RESID 59 (S): N 115.088 115.088 116.150 -1.062 RESID 59 (S): HA 4.688 4.688 4.325 0.363 RESID 59 (S): C 171.885 171.885 172.915 -1.030 RESID 59 (S): CA 56.951 56.951 58.162 -1.211 RESID 59 (S): CB 63.123 63.123 62.205 0.919 RESID 59 (S): H 8.186 8.186 8.311 -0.125 RESID 60 (P): HA 4.349 4.349 4.178 0.171 RESID 60 (P): C 177.660 177.660 177.851 -0.191 RESID 60 (P): CA 64.225 64.225 64.269 -0.044 RESID 60 (P): CB 31.541 31.541 31.880 -0.339 RESID 61 (G): N 111.997 111.997 110.044 1.953 RESID 61 (G): C 174.070 174.070 174.192 -0.122 RESID 61 (G): CA 45.614 45.614 44.875 0.739 RESID 61 (G): H 8.730 8.730 8.502 0.228 RESID 62 (V): N 120.539 120.539 122.480 -1.941 RESID 62 (V): HA 4.277 4.277 3.750 0.527 RESID 62 (V): C 175.277 175.277 175.178 0.099 RESID 62 (V): CA 62.927 62.927 64.748 -1.821 RESID 62 (V): CB 31.555 31.555 31.659 -0.104 RESID 62 (V): H 7.573 7.573 7.708 -0.135 RESID 63 (D): N 128.619 128.619 127.681 0.938 RESID 63 (D): HA 4.907 4.907 5.002 -0.095 RESID 63 (D): C 176.177 176.177 175.332 0.845 RESID 63 (D): CA 55.855 55.855 56.087 -0.232 RESID 63 (D): CB 44.275 44.275 43.335 0.940 RESID 63 (D): H 9.084 9.084 8.176 0.908 RESID 64 (V): N 115.687 115.687 116.737 -1.050 RESID 64 (V): HA 4.310 4.310 4.350 -0.040 RESID 64 (V): C 172.853 172.853 173.728 -0.875 RESID 64 (V): CA 61.171 61.171 60.529 0.642 RESID 64 (V): CB 35.908 35.908 35.572 0.336 RESID 64 (V): H 7.314 7.314 7.459 -0.145 RESID 65 (V): N 124.933 124.933 119.237 5.696 RESID 65 (V): HA 5.056 5.056 4.578 0.478 RESID 65 (V): C 175.266 175.266 173.413 1.853 RESID 65 (V): CA 61.082 61.082 59.416 1.665 RESID 65 (V): CB 36.667 36.667 33.804 2.863 RESID 65 (V): H 8.146 8.146 7.898 0.248 RESID 66 (F): N 122.916 122.916 125.093 -2.177 RESID 66 (F): HA 5.491 5.491 5.418 0.073 RESID 66 (F): C 174.371 174.371 174.999 -0.628 RESID 66 (F): CA 56.529 56.529 56.330 0.199 RESID 66 (F): CB 44.159 44.159 42.294 1.865 RESID 66 (F): H 8.469 8.469 8.537 -0.068 RESID 67 (R): N 116.381 116.381 120.743 -4.362 RESID 67 (R): HA 4.505 4.505 4.460 0.045 RESID 67 (R): C 173.455 173.455 174.186 -0.731 RESID 67 (R): CA 53.834 53.834 54.498 -0.664 RESID 67 (R): CB 34.898 34.898 33.854 1.044 RESID 67 (R): H 9.271 9.271 8.684 0.587 RESID 68 (D): N 121.066 121.066 122.835 -1.769 RESID 68 (D): HA 4.051 4.051 4.480 -0.429 RESID 68 (D): C 176.670 176.670 176.550 0.120 RESID 68 (D): CA 54.616 54.616 53.238 1.378 RESID 68 (D): CB 42.901 42.901 40.856 2.045 RESID 68 (D): H 7.165 7.165 8.003 -0.838 RESID 69 (L): N 124.078 124.078 124.043 0.035 RESID 69 (L): HA 4.025 4.025 4.019 0.006 RESID 69 (L): C 177.463 177.463 178.320 -0.857 RESID 69 (L): CA 57.408 57.408 57.596 -0.188 RESID 69 (L): CB 43.149 43.149 42.019 1.130 RESID 69 (L): H 8.314 8.314 7.926 0.388 RESID 70 (I): N 118.341 118.341 116.247 2.094 RESID 70 (I): HA 4.073 4.073 3.937 0.136 RESID 70 (I): C 177.093 177.093 176.759 0.334 RESID 70 (I): CA 61.858 61.858 62.773 -0.915 RESID 70 (I): CB 38.620 38.620 37.452 1.168 RESID 70 (I): H 8.178 8.178 8.020 0.158 RESID 71 (E): N 122.254 122.254 117.772 4.482 RESID 71 (E): HA 4.384 4.384 4.537 -0.153 RESID 71 (E): C 176.084 176.084 176.119 -0.035 RESID 71 (E): CA 54.808 54.808 55.262 -0.454 RESID 71 (E): CB 28.758 28.758 29.909 -1.151 RESID 71 (E): H 8.974 8.974 8.157 0.817 RESID 72 (R): N 121.414 121.414 123.211 -1.797 RESID 72 (R): HA 3.982 3.982 4.158 -0.176 RESID 72 (R): C 176.478 176.478 176.219 0.259 RESID 72 (R): CA 58.240 58.240 58.424 -0.184 RESID 72 (R): CB 29.964 29.964 30.212 -0.248 RESID 72 (R): H 8.052 8.052 8.447 -0.395 RESID 73 (D): N 117.425 117.425 119.245 -1.820 RESID 73 (D): HA 4.451 4.451 4.542 -0.091 RESID 73 (D): C 173.783 173.783 176.188 -2.405 RESID 73 (D): CA 55.074 55.074 56.213 -1.139 RESID 73 (D): CB 40.742 40.742 40.673 0.069 RESID 73 (D): H 8.455 8.455 8.501 -0.046 RESID 74 (E): N 124.050 124.050 120.120 3.930 RESID 74 (E): HA 5.499 5.499 4.775 0.724 RESID 74 (E): C 174.110 174.110 175.014 -0.904 RESID 74 (E): CA 56.478 56.478 55.986 0.492 RESID 74 (E): CB 32.446 32.446 30.813 1.633 RESID 74 (E): H 7.773 7.773 7.418 0.355 RESID 75 (N): N 119.794 119.794 123.783 -3.989 RESID 75 (N): HA 4.763 4.763 4.860 -0.097 RESID 75 (N): C 171.893 171.893 173.002 -1.109 RESID 75 (N): CA 52.963 52.963 52.529 0.434 RESID 75 (N): CB 42.369 42.369 42.633 -0.264 RESID 75 (N): H 8.891 8.891 8.843 0.048 RESID 76 (L): N 116.438 116.438 124.687 -8.249 RESID 76 (L): HA 5.341 5.341 4.710 0.631 RESID 76 (L): C 174.630 174.630 174.873 -0.243 RESID 76 (L): CA 52.828 52.828 52.864 -0.036 RESID 76 (L): CB 45.879 45.879 44.535 1.344 RESID 76 (L): H 9.166 9.166 8.418 0.748 RESID 77 (S): N 114.543 114.543 121.112 -6.569 RESID 77 (S): HA 5.432 5.432 4.756 0.676 RESID 77 (S): C 172.602 172.602 172.640 -0.038 RESID 77 (S): CA 56.593 56.593 56.824 -0.231 RESID 77 (S): CB 66.720 66.720 65.398 1.322 RESID 77 (S): H 8.352 8.352 9.099 -0.747 RESID 78 (V): N 122.017 122.017 123.144 -1.127 RESID 78 (V): HA 4.969 4.969 4.440 0.529 RESID 78 (V): C 174.861 174.861 174.419 0.442 RESID 78 (V): CA 61.184 61.184 60.743 0.441 RESID 78 (V): CB 33.312 33.312 33.562 -0.249 RESID 78 (V): H 8.306 8.306 7.943 0.363 RESID 79 (I): N 128.458 128.458 127.631 0.827 RESID 79 (I): HA 4.721 4.721 4.554 0.167 RESID 79 (I): C 175.639 175.639 174.249 1.390 RESID 79 (I): CA 60.244 60.244 60.446 -0.202 RESID 79 (I): CB 41.286 41.286 40.034 1.252 RESID 79 (I): H 9.193 9.193 8.019 1.174 RESID 80 (I): N 129.957 129.957 127.494 2.463 RESID 80 (I): HA 5.042 5.042 5.099 -0.057 RESID 80 (I): C 175.727 175.727 175.186 0.541 RESID 80 (I): CA 60.158 60.158 58.197 1.961 RESID 80 (I): CB 39.777 39.777 39.037 0.740 RESID 80 (I): H 9.140 9.140 9.574 -0.434 RESID 81 (S): N 122.084 122.084 120.203 1.881 RESID 81 (S): HA 4.878 4.878 4.801 0.077 RESID 81 (S): C 172.933 172.933 172.418 0.515 RESID 81 (S): CA 56.689 56.689 57.520 -0.831 RESID 81 (S): CB 65.862 65.862 66.395 -0.533 RESID 81 (S): H 9.079 9.079 9.095 -0.016 RESID 82 (E): N 121.983 121.983 121.513 0.470 RESID 82 (E): HA 4.592 4.592 4.581 0.011 RESID 82 (E): C 176.501 176.501 176.137 0.364 RESID 82 (E): CA 56.841 56.841 55.395 1.446 RESID 82 (E): CB 30.510 30.510 31.393 -0.883 RESID 82 (E): H 8.664 8.664 8.533 0.131 RESID 83 (I): N 121.194 121.194 120.104 1.090 RESID 83 (I): HA 4.577 4.577 4.629 -0.052 RESID 83 (I): C 173.233 173.233 174.125 -0.892 RESID 83 (I): CA 58.798 58.798 57.769 1.029 RESID 83 (I): CB 39.488 39.488 38.060 1.428 RESID 83 (I): H 8.271 8.271 8.029 0.242 RESID 84 (P): HA 4.451 4.451 4.578 -0.127 RESID 84 (P): C 177.697 177.697 177.683 0.014 RESID 84 (P): CA 63.197 63.197 62.606 0.591 RESID 84 (P): CB 32.065 32.065 32.431 -0.366 RESID 85 (S): N 116.018 116.018 118.173 -2.155 RESID 85 (S): HA 4.149 4.149 4.173 -0.024 RESID 85 (S): C 174.387 174.387 174.915 -0.528 RESID 85 (S): CA 60.348 60.348 60.346 0.002 RESID 85 (S): CB 63.402 63.402 63.114 0.289 RESID 85 (S): H 8.465 8.465 8.509 -0.044 RESID 86 (D): N 118.568 118.568 120.333 -1.765 RESID 86 (D): HA 4.558 4.558 4.599 -0.041 RESID 86 (D): C 175.732 175.732 176.050 -0.318 RESID 86 (D): CA 53.810 53.810 55.257 -1.447 RESID 86 (D): CB 40.218 40.218 40.872 -0.654 RESID 86 (D): H 8.531 8.531 8.519 0.012 RESID 87 (K): N 119.225 119.225 117.013 2.212 RESID 87 (K): HA 4.682 4.682 4.585 0.097 RESID 87 (K): C 175.814 175.814 174.848 0.966 RESID 87 (K): CA 54.861 54.861 55.181 -0.320 RESID 87 (K): CB 33.706 33.706 35.849 -2.143 RESID 87 (K): H 7.653 7.653 7.503 0.150 RESID 88 (T): N 113.175 113.175 113.352 -0.177 RESID 88 (T): HA 4.529 4.529 4.534 -0.005 RESID 88 (T): C 175.278 175.278 175.639 -0.361 RESID 88 (T): CA 60.699 60.699 59.797 0.902 RESID 88 (T): CB 70.710 70.710 71.041 -0.331 RESID 88 (T): H 8.608 8.608 8.138 0.470 RESID 89 (L): N 121.978 121.978 123.016 -1.038 RESID 89 (L): HA 3.937 3.937 3.972 -0.035 RESID 89 (L): C 177.698 177.698 177.813 -0.115 RESID 89 (L): CA 57.764 57.764 58.493 -0.729 RESID 89 (L): CB 42.495 42.495 41.869 0.626 RESID 89 (L): H 7.998 7.998 8.865 -0.867 RESID 90 (T): N 106.680 106.680 108.255 -1.575 RESID 90 (T): HA 4.221 4.221 4.070 0.151 RESID 90 (T): C 176.248 176.248 175.490 0.758 RESID 90 (T): CA 63.648 63.648 64.740 -1.093 RESID 90 (T): CB 68.620 68.620 68.489 0.131 RESID 90 (T): H 7.798 7.798 7.941 -0.143 RESID 91 (D): N 120.626 120.626 120.937 -0.311 RESID 91 (D): HA 4.610 4.610 4.538 0.072 RESID 91 (D): C 177.133 177.133 177.849 -0.716 RESID 91 (D): CA 55.601 55.601 55.662 -0.061 RESID 91 (D): CB 41.673 41.673 40.582 1.091 RESID 91 (D): H 7.805 7.805 8.255 -0.450 RESID 92 (L): N 120.238 120.238 119.917 0.321 RESID 92 (L): HA 4.221 4.221 4.007 0.214 RESID 92 (L): C 176.907 176.907 176.218 0.689 RESID 92 (L): CA 55.643 55.643 57.044 -1.401 RESID 92 (L): CB 41.324 41.324 42.769 -1.445 RESID 92 (L): H 8.182 8.182 8.251 -0.069 RESID 93 (G): N 105.772 105.772 100.786 4.986 RESID 93 (G): C 173.853 173.853 172.139 1.714 RESID 93 (G): CA 44.028 44.028 44.739 -0.711 RESID 93 (G): H 7.713 7.713 7.416 0.297 RESID 94 (T): N 111.354 111.354 109.731 1.623 RESID 94 (T): HA 4.426 4.426 4.752 -0.326 RESID 94 (T): C 174.396 174.396 175.880 -1.484 RESID 94 (T): CA 61.220 61.220 59.724 1.496 RESID 94 (T): CB 71.400 71.400 72.012 -0.612 RESID 94 (T): H 8.842 8.842 8.265 0.577 RESID 95 (A): N 122.586 122.586 123.793 -1.207 RESID 95 (A): HA 3.326 3.326 3.882 -0.556 RESID 95 (A): C 179.120 179.120 179.380 -0.260 RESID 95 (A): CA 55.624 55.624 55.490 0.134 RESID 95 (A): CB 16.979 16.979 18.159 -1.180 RESID 95 (A): H 8.861 8.861 8.892 -0.031 RESID 96 (T): N 110.298 110.298 114.915 -4.617 RESID 96 (T): HA 3.479 3.479 3.928 -0.449 RESID 96 (T): C 175.297 175.297 176.567 -1.270 RESID 96 (T): CA 66.314 66.314 66.184 0.130 RESID 96 (T): CB 68.335 68.335 68.572 -0.237 RESID 96 (T): H 7.757 7.757 7.767 -0.010 RESID 97 (D): N 122.829 122.829 122.449 0.380 RESID 97 (D): HA 4.412 4.412 4.609 -0.197 RESID 97 (D): C 179.693 179.693 178.631 1.062 RESID 97 (D): CA 57.994 57.994 57.263 0.731 RESID 97 (D): CB 40.531 40.531 40.854 -0.323 RESID 97 (D): H 7.448 7.448 8.139 -0.691 RESID 98 (V): N 121.175 121.175 119.083 2.092 RESID 98 (V): HA 3.482 3.482 3.684 -0.202 RESID 98 (V): C 178.667 178.667 178.079 0.588 RESID 98 (V): CA 66.557 66.557 66.517 0.039 RESID 98 (V): CB 31.508 31.508 31.709 -0.202 RESID 98 (V): H 8.390 8.390 8.762 -0.372 RESID 99 (G): N 108.920 108.920 108.074 0.846 RESID 99 (G): C 175.133 175.133 176.062 -0.929 RESID 99 (G): CA 49.050 49.050 47.366 1.684 RESID 99 (G): H 8.630 8.630 7.911 0.719 RESID 100 (Y): N 121.598 121.598 122.069 -0.471 RESID 100 (Y): HA 4.328 4.328 4.271 0.057 RESID 100 (Y): C 179.383 179.383 178.494 0.889 RESID 100 (Y): CA 61.739 61.739 61.552 0.187 RESID 100 (Y): CB 37.099 37.099 38.157 -1.058 RESID 100 (Y): H 8.880 8.880 7.998 0.882 RESID 101 (R): N 121.436 121.436 119.322 2.114 RESID 101 (R): HA 4.087 4.087 3.988 0.099 RESID 101 (R): C 178.906 178.906 178.741 0.165 RESID 101 (R): CA 59.547 59.547 59.751 -0.204 RESID 101 (R): CB 29.623 29.623 30.063 -0.440 RESID 101 (R): H 8.102 8.102 8.249 -0.147 RESID 102 (F): N 121.581 121.581 122.229 -0.648 RESID 102 (F): HA 4.387 4.387 4.216 0.171 RESID 102 (F): C 177.731 177.731 176.996 0.735 RESID 102 (F): CA 60.006 60.006 61.248 -1.242 RESID 102 (F): CB 38.241 38.241 39.059 -0.818 RESID 102 (F): H 8.511 8.511 8.720 -0.209 RESID 103 (M): N 117.909 117.909 118.047 -0.138 RESID 103 (M): HA 3.850 3.850 3.793 0.057 RESID 103 (M): C 178.063 178.063 178.316 -0.253 RESID 103 (M): CA 57.352 57.352 57.447 -0.095 RESID 103 (M): CB 33.654 33.654 31.109 2.545 RESID 103 (M): H 8.350 8.350 7.881 0.469 RESID 104 (K): N 118.874 118.874 120.408 -1.534 RESID 104 (K): HA 4.004 4.004 3.934 0.070 RESID 104 (K): C 177.910 177.910 178.852 -0.942 RESID 104 (K): CA 59.448 59.448 59.882 -0.434 RESID 104 (K): CB 31.685 31.685 32.378 -0.693 RESID 104 (K): H 7.578 7.578 7.808 -0.230 RESID 105 (T): N 114.567 114.567 116.299 -1.732 RESID 105 (T): HA 3.949 3.949 3.895 0.054 RESID 105 (T): C 176.912 176.912 176.519 0.393 RESID 105 (T): CA 66.108 66.108 66.822 -0.714 RESID 105 (T): CB 68.909 68.909 68.671 0.238 RESID 105 (T): H 7.667 7.667 7.903 -0.236 RESID 106 (V): N 122.160 122.160 119.596 2.564 RESID 106 (V): HA 3.491 3.491 3.456 0.035 RESID 106 (V): C 178.950 178.950 178.132 0.818 RESID 106 (V): CA 65.824 65.824 65.542 0.282 RESID 106 (V): CB 31.509 31.509 30.857 0.652 RESID 106 (V): H 7.600 7.600 7.858 -0.258 RESID 107 (N): N 120.741 120.741 119.105 1.636 RESID 107 (N): HA 4.490 4.490 4.360 0.130 RESID 107 (N): C 178.483 178.483 176.968 1.515 RESID 107 (N): CA 55.942 55.942 55.636 0.306 RESID 107 (N): CB 37.890 37.890 37.640 0.250 RESID 107 (N): H 8.501 8.501 8.424 0.077 RESID 108 (D): N 121.211 121.211 119.940 1.271 RESID 108 (D): HA 4.480 4.480 4.317 0.163 RESID 108 (D): C 177.598 177.598 177.019 0.579 RESID 108 (D): CA 56.367 56.367 56.876 -0.509 RESID 108 (D): CB 40.242 40.242 40.587 -0.345 RESID 108 (D): H 8.824 8.824 8.377 0.447 RESID 109 (A): N 121.181 121.181 120.353 0.828 RESID 109 (A): HA 4.392 4.392 4.254 0.138 RESID 109 (A): C 177.936 177.936 178.411 -0.475 RESID 109 (A): CA 52.692 52.692 53.917 -1.225 RESID 109 (A): CB 18.889 18.889 19.214 -0.325 RESID 109 (A): H 7.507 7.507 7.443 0.064 RESID 110 (S): N 113.785 113.785 112.978 0.807 RESID 110 (S): HA 4.537 4.537 4.677 -0.140 RESID 110 (S): C 174.252 174.252 175.399 -1.147 RESID 110 (S): CA 58.565 58.565 57.557 1.008 RESID 110 (S): CB 64.795 64.795 64.234 0.561 RESID 110 (S): H 7.611 7.611 7.732 -0.121 RESID 111 (Q): N 119.994 119.994 121.641 -1.647 RESID 111 (Q): HA 4.423 4.423 4.231 0.192 RESID 111 (Q): C 176.441 176.441 177.335 -0.894 RESID 111 (Q): CA 55.792 55.792 57.605 -1.813 RESID 111 (Q): CB 28.843 28.843 27.855 0.988 RESID 111 (Q): H 8.414 8.414 8.264 0.150 RESID 112 (G): N 107.948 107.948 108.674 -0.726 RESID 112 (G): C 174.406 174.406 174.853 -0.447 RESID 112 (G): CA 45.942 45.942 46.428 -0.486 RESID 112 (G): H 8.467 8.467 8.385 0.082 RESID 113 (D): N 119.500 119.500 119.277 0.223 RESID 113 (D): HA 4.556 4.556 4.741 -0.185 RESID 113 (D): C 175.438 175.438 175.587 -0.149 RESID 113 (D): CA 54.680 54.680 54.700 -0.020 RESID 113 (D): CB 40.194 40.194 42.438 -2.244 RESID 113 (D): H 8.423 8.423 7.887 0.536 RESID 114 (R): N 118.992 118.992 122.029 -3.037 RESID 114 (R): HA 5.061 5.061 4.489 0.572 RESID 114 (R): C 175.699 175.699 174.241 1.458 RESID 114 (R): CA 55.043 55.043 56.073 -1.030 RESID 114 (R): CB 32.640 32.640 31.492 1.148 RESID 114 (R): H 7.507 7.507 7.567 -0.060 RESID 115 (Q): N 121.149 121.149 123.223 -2.074 RESID 115 (Q): HA 4.669 4.669 4.655 0.014 RESID 115 (Q): C 173.696 173.696 173.681 0.015 RESID 115 (Q): CA 54.557 54.557 54.276 0.281 RESID 115 (Q): CB 32.073 32.073 33.879 -1.806 RESID 115 (Q): H 8.814 8.814 8.424 0.390 RESID 116 (A): N 129.789 129.789 124.417 5.372 RESID 116 (A): HA 5.316 5.316 5.149 0.167 RESID 116 (A): C 176.503 176.503 176.113 0.390 RESID 116 (A): CA 50.814 50.814 50.302 0.512 RESID 116 (A): CB 21.042 21.042 20.768 0.274 RESID 116 (A): H 9.836 9.836 8.564 1.272 RESID 117 (E): N 122.780 122.780 123.067 -0.287 RESID 117 (E): HA 4.603 4.603 4.652 -0.049 RESID 117 (E): C 174.361 174.361 175.086 -0.725 RESID 117 (E): CA 54.320 54.320 54.629 -0.309 RESID 117 (E): CB 33.312 33.312 33.052 0.260 RESID 117 (E): H 9.252 9.252 8.969 0.283 RESID 118 (L): N 127.043 127.043 128.238 -1.195 RESID 118 (L): HA 4.307 4.307 4.446 -0.139 RESID 118 (L): C 176.338 176.338 176.238 0.100 RESID 118 (L): CA 55.522 55.522 55.454 0.068 RESID 118 (L): CB 42.641 42.641 42.388 0.253 RESID 118 (L): H 8.765 8.765 8.828 -0.063 RESID 119 (I): N 128.101 128.101 128.380 -0.279 RESID 119 (I): HA 4.096 4.096 3.946 0.150 RESID 119 (I): C 175.634 175.634 176.352 -0.718 RESID 119 (I): CA 62.403 62.403 63.117 -0.714 RESID 119 (I): CB 39.058 39.058 38.626 0.432 RESID 119 (I): H 9.244 9.244 8.674 0.570 RESID 120 (N): N 114.715 114.715 116.474 -1.759 RESID 120 (N): HA 4.955 4.955 4.830 0.125 RESID 120 (N): C 172.326 172.326 172.545 -0.219 RESID 120 (N): CA 53.373 53.373 52.427 0.946 RESID 120 (N): CB 42.887 42.887 40.953 1.934 RESID 120 (N): H 7.989 7.989 7.923 0.066 RESID 121 (A): N 125.011 125.011 121.781 3.230 RESID 121 (A): HA 5.457 5.457 5.008 0.449 RESID 121 (A): C 175.068 175.068 175.471 -0.403 RESID 121 (A): CA 51.359 51.359 51.584 -0.225 RESID 121 (A): CB 22.409 22.409 21.687 0.722 RESID 121 (A): H 8.182 8.182 8.341 -0.159 RESID 122 (E): N 121.148 121.148 119.596 1.552 RESID 122 (E): HA 4.695 4.695 4.553 0.142 RESID 122 (E): C 173.666 173.666 174.116 -0.450 RESID 122 (E): CA 55.093 55.093 54.908 0.185 RESID 122 (E): CB 34.510 34.510 34.614 -0.104 RESID 122 (E): H 8.817 8.817 8.541 0.276 RESID 123 (A): N 124.441 124.441 123.700 0.741 RESID 123 (A): HA 5.527 5.527 5.470 0.057 RESID 123 (A): C 176.479 176.479 176.577 -0.098 RESID 123 (A): CA 51.131 51.131 50.801 0.330 RESID 123 (A): CB 22.851 22.851 21.782 1.069 RESID 123 (A): H 8.860 8.860 8.420 0.440 RESID 124 (R): N 120.892 120.892 120.600 0.292 RESID 124 (R): HA 4.823 4.823 4.696 0.127 RESID 124 (R): C 172.820 172.820 174.340 -1.520 RESID 124 (R): CA 54.772 54.772 55.286 -0.514 RESID 124 (R): CB 33.270 33.270 34.697 -1.427 RESID 124 (R): H 9.209 9.209 9.021 0.188 RESID 125 (D): N 122.706 122.706 122.887 -0.181 RESID 125 (D): HA 5.239 5.239 5.555 -0.316 RESID 125 (D): C 176.097 176.097 175.543 0.554 RESID 125 (D): CA 52.944 52.944 52.936 0.008 RESID 125 (D): CB 43.138 43.138 42.155 0.983 RESID 125 (D): H 8.633 8.633 8.659 -0.026 RESID 126 (E): N 126.120 126.120 125.448 0.672 RESID 126 (E): HA 4.705 4.705 4.702 0.003 RESID 126 (E): C 175.768 175.768 176.329 -0.561 RESID 126 (E): CA 55.017 55.017 55.174 -0.157 RESID 126 (E): CB 30.424 30.424 33.760 -3.336 RESID 126 (E): H 9.152 9.152 9.242 -0.090 RESID 127 (D): N 126.277 126.277 122.641 3.636 RESID 127 (D): HA 4.354 4.354 4.379 -0.025 RESID 127 (D): C 175.414 175.414 176.604 -1.190 RESID 127 (D): CA 55.390 55.390 55.036 0.354 RESID 127 (D): CB 40.242 40.242 39.392 0.850 RESID 127 (D): H 9.067 9.067 9.067 0.000 RESID 128 (G): N 106.859 106.859 102.826 4.033 RESID 128 (G): C 173.761 173.761 173.919 -0.158 RESID 128 (G): CA 45.242 45.242 45.321 -0.079 RESID 128 (G): H 9.008 9.008 8.327 0.681 RESID 129 (Q): N 123.033 123.033 120.351 2.682 RESID 129 (Q): HA 4.383 4.383 4.521 -0.138 RESID 129 (Q): C 173.901 173.901 174.284 -0.383 RESID 129 (Q): CA 53.936 53.936 53.881 0.055 RESID 129 (Q): CB 29.183 29.183 30.354 -1.171 RESID 129 (Q): H 7.825 7.825 8.156 -0.331 RESID 130 (V): N 128.263 128.263 125.959 2.304 RESID 130 (V): HA 4.872 4.872 4.819 0.053 RESID 130 (V): C 175.591 175.591 175.173 0.418 RESID 130 (V): CA 62.103 62.103 61.038 1.065 RESID 130 (V): CB 32.373 32.373 32.694 -0.321 RESID 130 (V): H 8.330 8.330 8.345 -0.015 RESID 131 (Y): N 126.702 126.702 126.203 0.499 RESID 131 (Y): HA 5.050 5.050 4.974 0.076 RESID 131 (Y): C 175.477 175.477 174.956 0.521 RESID 131 (Y): CA 56.423 56.423 56.485 -0.062 RESID 131 (Y): CB 41.489 41.489 40.719 0.770 RESID 131 (Y): H 9.136 9.136 9.380 -0.244 RESID 132 (Y): N 121.626 121.626 124.933 -3.307 RESID 132 (Y): HA 5.830 5.830 5.213 0.617 RESID 132 (Y): C 175.368 175.368 175.604 -0.236 RESID 132 (Y): CA 54.068 54.068 55.683 -1.615 RESID 132 (Y): CB 39.317 39.317 39.643 -0.326 RESID 132 (Y): H 9.577 9.577 9.713 -0.136 RESID 133 (T): N 120.018 120.018 121.591 -1.573 RESID 133 (T): HA 5.486 5.486 4.595 0.891 RESID 133 (T): C 174.327 174.327 172.982 1.345 RESID 133 (T): CA 61.648 61.648 62.946 -1.298 RESID 133 (T): CB 69.622 69.622 69.805 -0.183 RESID 133 (T): H 9.351 9.351 9.342 0.009 RESID 134 (L): N 127.249 127.249 128.295 -1.046 RESID 134 (L): HA 5.295 5.295 4.799 0.496 RESID 134 (L): C 174.347 174.347 174.277 0.070 RESID 134 (L): CA 52.628 52.628 53.742 -1.114 RESID 134 (L): CB 44.535 44.535 44.795 -0.260 RESID 134 (L): H 10.010 10.010 9.241 0.769 RESID 135 (E): N 124.969 124.969 127.811 -2.842 RESID 135 (E): HA 5.578 5.578 4.719 0.859 RESID 135 (E): C 175.635 175.635 174.949 0.686 RESID 135 (E): CA 54.139 54.139 55.005 -0.866 RESID 135 (E): CB 32.163 32.163 32.350 -0.187 RESID 135 (E): H 9.109 9.109 8.488 0.621 RESID 136 (Y): N 125.868 125.868 123.120 2.748 RESID 136 (Y): HA 5.275 5.275 5.407 -0.132 RESID 136 (Y): C 170.317 170.317 172.594 -2.277 RESID 136 (Y): CA 56.011 56.011 56.229 -0.218 RESID 136 (Y): CB 42.516 42.516 41.983 0.533 RESID 136 (Y): H 8.973 8.973 8.580 0.393 RESID 137 (R): N 115.256 115.256 116.957 -1.701 RESID 137 (R): HA 5.077 5.077 4.284 0.793 RESID 137 (R): C 173.643 173.643 173.944 -0.301 RESID 137 (R): CA 53.123 53.123 54.372 -1.249 RESID 137 (R): CB 33.185 33.185 34.273 -1.088 RESID 137 (R): H 8.920 8.920 8.860 0.060 RESID 138 (V): N 119.767 119.767 116.846 2.921 RESID 138 (V): HA 4.786 4.786 5.127 -0.341 RESID 138 (V): C 174.355 174.355 174.387 -0.032 RESID 138 (V): CA 61.783 61.783 60.401 1.382 RESID 138 (V): CB 34.162 34.162 33.630 0.532 RESID 138 (V): H 8.430 8.430 8.335 0.095 RESID 139 (L): N 129.915 129.915 120.892 9.023 RESID 139 (L): HA 5.085 5.085 5.136 -0.051 RESID 139 (L): C 176.376 176.376 174.089 2.287 RESID 139 (L): CA 54.659 54.659 54.068 0.591 RESID 139 (L): CB 44.122 44.122 46.163 -2.041 RESID 139 (L): H 9.333 9.333 8.780 0.553 RESID 140 (V): N 120.956 120.956 121.041 -0.085 RESID 140 (V): HA 4.375 4.375 4.586 -0.211 RESID 140 (V): C 177.264 177.264 176.809 0.455 RESID 140 (V): CA 61.468 61.468 59.209 2.259 RESID 140 (V): CB 32.874 32.874 34.822 -1.948 RESID 140 (V): H 8.655 8.655 8.621 0.034 RESID 141 (G): N 119.059 119.059 118.621 0.438 RESID 141 (G): C 174.482 174.482 174.219 0.263 RESID 141 (G): CA 47.168 47.168 47.102 0.066 RESID 141 (G): H 8.940 8.940 8.472 0.468 RESID 142 (D): N 124.652 124.652 124.876 -0.224 RESID 142 (D): HA 4.634 4.634 4.809 -0.175 RESID 142 (D): C 175.588 175.588 175.025 0.563 RESID 142 (D): CA 54.390 54.390 53.435 0.955 RESID 142 (D): CB 41.264 41.264 41.576 -0.312 RESID 142 (D): H 8.722 8.722 8.616 0.106 RESID 143 (N): N 118.203 118.203 118.335 -0.132 RESID 143 (N): HA 4.927 4.927 5.037 -0.110 RESID 143 (N): C 174.095 174.095 173.805 0.290 RESID 143 (N): CA 52.406 52.406 52.490 -0.084 RESID 143 (N): CB 41.063 41.063 42.082 -1.019 RESID 143 (N): H 8.023 8.023 8.538 -0.515 RESID 144 (V): N 123.424 123.424 122.059 1.365 RESID 144 (V): HA 4.080 4.080 3.886 0.194 RESID 144 (V): C 175.767 175.767 175.482 0.285 RESID 144 (V): CA 63.309 63.309 63.026 0.283 RESID 144 (V): H 8.857 8.857 8.564 0.293 RESID 145 (E): N 130.709 130.709 128.312 2.397 RESID 145 (E): HA 4.405 4.405 4.185 0.220 RESID 145 (E): C 176.522 176.522 176.169 0.353 RESID 145 (E): CA 57.964 57.964 57.876 0.088 RESID 145 (E): CB 32.355 32.355 31.439 0.916 RESID 145 (E): H 9.487 9.487 8.648 0.839 RESID 146 (R): N 113.222 113.222 112.898 0.324 RESID 146 (R): HA 5.061 5.061 4.540 0.521 RESID 146 (R): C 172.055 172.055 173.677 -1.622 RESID 146 (R): CA 54.381 54.381 55.295 -0.914 RESID 146 (R): CB 32.991 32.991 31.346 1.645 RESID 146 (R): H 7.657 7.657 7.485 0.172 RESID 147 (H): N 125.158 125.158 117.223 7.935 RESID 147 (H): HA 4.632 4.632 4.472 0.160 RESID 147 (H): C 172.407 172.407 173.217 -0.810 RESID 147 (H): CA 54.196 54.196 55.889 -1.693 RESID 147 (H): CB 31.936 31.936 31.290 0.646 RESID 147 (H): H 9.295 9.295 8.431 0.864 RESID 148 (D): N 122.383 122.383 120.286 2.097 RESID 148 (D): HA 6.127 6.127 5.018 1.109 RESID 148 (D): C 174.350 174.350 173.561 0.789 RESID 148 (D): CA 51.947 51.947 52.633 -0.687 RESID 148 (D): CB 42.968 42.968 44.541 -1.573 RESID 148 (D): H 8.879 8.879 8.118 0.761 RESID 149 (L): N 121.444 121.444 123.198 -1.754 RESID 149 (L): HA 5.289 5.289 4.828 0.461 RESID 149 (L): C 174.289 174.289 174.238 0.051 RESID 149 (L): CA 53.858 53.858 53.192 0.666 RESID 149 (L): CB 47.868 47.868 46.244 1.624 RESID 149 (L): H 8.916 8.916 8.187 0.729 RESID 150 (A): N 128.498 128.498 128.653 -0.155 RESID 150 (A): HA 6.030 6.030 5.538 0.492 RESID 150 (A): C 176.044 176.044 175.349 0.695 RESID 150 (A): CA 49.401 49.401 50.394 -0.993 RESID 150 (A): CB 21.823 21.823 22.538 -0.715 RESID 150 (A): H 9.920 9.920 9.292 0.628 RESID 151 (S): N 116.937 116.937 118.247 -1.310 RESID 151 (S): HA 5.812 5.812 5.507 0.305 RESID 151 (S): C 173.367 173.367 173.254 0.113 RESID 151 (S): CA 56.394 56.394 56.222 0.172 RESID 151 (S): CB 65.448 65.448 65.021 0.427 RESID 151 (S): H 9.360 9.360 8.622 0.738 RESID 152 (V): N 126.011 126.011 129.080 -3.069 RESID 152 (V): HA 5.409 5.409 4.793 0.616 RESID 152 (V): C 175.735 175.735 174.822 0.913 RESID 152 (V): CA 60.163 60.163 61.396 -1.233 RESID 152 (V): CB 35.920 35.920 34.313 1.607 RESID 152 (V): H 9.558 9.558 9.402 0.156 RESID 153 (T): N 118.998 118.998 121.060 -2.062 RESID 153 (T): HA 4.723 4.723 5.087 -0.364 RESID 153 (T): C 171.746 171.746 172.909 -1.163 RESID 153 (T): CA 61.221 61.221 60.067 1.154 RESID 153 (T): CB 69.300 69.300 71.642 -2.342 RESID 153 (T): H 8.960 8.960 9.020 -0.060 RESID 154 (T): N 109.883 109.883 116.197 -6.314 RESID 154 (T): HA 5.636 5.636 5.422 0.214 RESID 154 (T): C 173.904 173.904 173.423 0.481 RESID 154 (T): CA 58.391 58.391 59.656 -1.265 RESID 154 (T): CB 71.387 71.387 71.235 0.152 RESID 154 (T): H 7.940 7.940 8.080 -0.140 RESID 155 (N): N 115.138 115.138 118.690 -3.552 RESID 155 (N): HA 4.906 4.906 4.767 0.139 RESID 155 (N): C 174.994 174.994 175.156 -0.162 RESID 155 (N): CA 54.345 54.345 53.635 0.710 RESID 155 (N): CB 41.807 41.807 40.624 1.183 RESID 155 (N): H 8.938 8.938 8.496 0.442 RESID 156 (R): N 125.040 125.040 125.337 -0.297 RESID 156 (R): HA 3.957 3.957 4.030 -0.073 RESID 156 (R): C 175.870 175.870 176.013 -0.143 RESID 156 (R): CA 57.124 57.124 57.224 -0.100 RESID 156 (R): CB 27.659 27.659 27.753 -0.094 RESID 156 (R): H 9.364 9.364 9.033 0.331 RESID 157 (G): N 104.408 104.408 102.477 1.931 RESID 157 (G): C 173.563 173.563 173.753 -0.190 RESID 157 (G): CA 45.821 45.821 45.141 0.680 RESID 157 (G): H 8.862 8.862 8.433 0.429 RESID 158 (K): N 117.999 117.999 120.611 -2.612 RESID 158 (K): HA 4.960 4.960 4.711 0.249 RESID 158 (K): C 174.527 174.527 174.965 -0.438 RESID 158 (K): CA 53.722 53.722 54.781 -1.059 RESID 158 (K): CB 34.864 34.864 34.377 0.487 RESID 158 (K): H 7.718 7.718 7.775 -0.057 RESID 159 (L): N 124.332 124.332 125.174 -0.842 RESID 159 (L): HA 4.630 4.630 4.753 -0.123 RESID 159 (L): C 175.337 175.337 175.405 -0.068 RESID 159 (L): CA 54.238 54.238 54.050 0.188 RESID 159 (L): CB 43.872 43.872 43.596 0.276 RESID 159 (L): H 9.006 9.006 9.092 -0.086 RESID 160 (I): N 128.619 128.619 127.463 1.156 RESID 160 (I): HA 4.729 4.729 4.496 0.233 RESID 160 (I): C 173.414 173.414 174.703 -1.289 RESID 160 (I): CA 61.233 61.233 60.559 0.674 RESID 160 (I): CB 40.184 40.184 40.448 -0.264 RESID 160 (I): H 9.129 9.129 9.159 -0.030 RESID 161 (T): N 122.266 122.266 123.311 -1.045 RESID 161 (T): HA 4.797 4.797 5.355 -0.558 RESID 161 (T): C 171.903 171.903 173.305 -1.402 RESID 161 (T): CA 61.666 61.666 61.264 0.402 RESID 161 (T): CB 70.025 70.025 71.000 -0.975 RESID 161 (T): H 8.818 8.818 8.493 0.325 RESID 162 (F): N 130.742 130.742 127.943 2.799 RESID 162 (F): HA 4.790 4.790 4.747 0.043 RESID 162 (F): C 173.404 173.404 173.461 -0.057 RESID 162 (F): CA 55.220 55.220 56.597 -1.377 RESID 162 (F): CB 39.740 39.740 41.330 -1.590 RESID 162 (F): H 9.219 9.219 9.057 0.162 RESID 163 (D): N 127.154 127.154 127.634 -0.480 RESID 163 (D): HA 4.956 4.956 5.653 -0.697 RESID 163 (D): C 174.933 174.933 174.887 0.046 RESID 163 (D): CA 53.410 53.410 52.993 0.417 RESID 163 (D): CB 43.324 43.324 43.493 -0.169 RESID 163 (D): H 8.862 8.862 8.255 0.607 RESID 164 (L): N 131.658 131.658 124.724 6.934 RESID 164 (L): HA 4.595 4.595 4.818 -0.223 RESID 164 (L): C 174.511 174.511 175.598 -1.087 RESID 164 (L): CA 53.971 53.971 53.876 0.095 RESID 164 (L): CB 43.097 43.097 45.297 -2.200 RESID 164 (L): H 8.938 8.938 9.009 -0.071 RESID 165 (S): N 114.966 114.966 116.703 -1.737 RESID 165 (S): HA 5.186 5.186 5.154 0.032 RESID 165 (S): C 173.417 173.417 173.274 0.143 RESID 165 (S): CA 56.600 56.600 57.175 -0.575 RESID 165 (S): CB 67.205 67.205 64.773 2.432 RESID 165 (S): H 8.995 8.995 8.758 0.237 RESID 166 (T): N 118.620 118.620 122.053 -3.433 RESID 166 (T): HA 5.144 5.144 4.789 0.355 RESID 166 (T): C 173.151 173.151 172.852 0.299 RESID 166 (T): CA 60.362 60.362 61.443 -1.081 RESID 166 (T): CB 69.214 69.214 72.664 -3.450 RESID 166 (T): H 8.614 8.614 8.088 0.526 RESID 167 (A): N 124.595 124.595 124.633 -0.038 RESID 167 (A): HA 4.605 4.605 4.357 0.248 RESID 167 (A): C 179.460 179.460 178.811 0.649 RESID 167 (A): CA 51.556 51.556 52.774 -1.218 RESID 167 (A): CB 20.258 20.258 19.681 0.577 RESID 167 (A): H 8.107 8.107 8.708 -0.601 RESID 168 (E): N 123.906 123.906 122.300 1.606 RESID 168 (E): HA 4.498 4.498 4.020 0.478 RESID 168 (E): C 178.587 178.587 177.988 0.599 RESID 168 (E): CA 58.946 58.946 59.229 -0.283 RESID 168 (E): CB 28.707 28.707 29.610 -0.903 RESID 168 (E): H 8.471 8.471 9.051 -0.580 RESID 169 (D): N 114.005 114.005 120.102 -6.097 RESID 169 (D): HA 4.483 4.483 4.435 0.048 RESID 169 (D): C 177.260 177.260 177.744 -0.484 RESID 169 (D): CA 55.918 55.918 56.897 -0.979 RESID 169 (D): CB 40.085 40.085 40.912 -0.827 RESID 169 (D): H 8.575 8.575 8.796 -0.221 RESID 170 (R): N 118.283 118.283 117.779 0.504 RESID 170 (R): HA 4.331 4.331 4.433 -0.102 RESID 170 (R): C 177.094 177.094 177.828 -0.734 RESID 170 (R): CA 55.836 55.836 56.547 -0.711 RESID 170 (R): CB 31.984 31.984 30.758 1.226 RESID 170 (R): H 7.663 7.663 7.648 0.015 RESID 171 (W): N 122.336 122.336 123.447 -1.111 RESID 171 (W): HA 3.910 3.910 4.520 -0.610 RESID 171 (W): C 175.820 175.820 176.660 -0.840 RESID 171 (W): CA 60.876 60.876 61.388 -0.512 RESID 171 (W): CB 29.408 29.408 29.357 0.051 RESID 171 (W): H 7.689 7.689 8.126 -0.437 RESID 172 (D): N 114.179 114.179 117.225 -3.046 RESID 172 (D): HA 4.017 4.017 4.459 -0.442 RESID 172 (D): C 178.442 178.442 178.336 0.106 RESID 172 (D): CA 57.503 57.503 57.275 0.228 RESID 172 (D): CB 40.164 40.164 40.335 -0.171 RESID 172 (D): H 8.690 8.690 8.124 0.566 RESID 173 (T): N 114.661 114.661 114.786 -0.125 RESID 173 (T): HA 3.990 3.990 4.102 -0.112 RESID 173 (T): C 175.985 175.985 175.655 0.330 RESID 173 (T): CA 65.585 65.585 65.932 -0.347 RESID 173 (T): CB 69.076 69.076 69.103 -0.027 RESID 173 (T): H 7.635 7.635 7.519 0.116 RESID 174 (V): N 113.687 113.687 113.313 0.374 RESID 174 (V): HA 4.277 4.277 4.256 0.021 RESID 174 (V): C 176.185 176.185 175.268 0.917 RESID 174 (V): CA 61.444 61.444 59.897 1.547 RESID 174 (V): CB 33.153 33.153 30.177 2.976 RESID 174 (V): H 7.447 7.447 8.018 -0.571 RESID 175 (K): N 123.084 123.084 119.956 3.128 RESID 175 (K): HA 2.844 2.844 3.662 -0.818 RESID 175 (K): C 177.321 177.321 178.128 -0.807 RESID 175 (K): CA 60.219 60.219 59.507 0.713 RESID 175 (K): CB 30.195 30.195 31.587 -1.392 RESID 175 (K): H 7.548 7.548 7.101 0.447 RESID 176 (S): N 114.046 114.046 115.128 -1.082 RESID 176 (S): HA 3.820 3.820 4.191 -0.371 RESID 176 (S): C 176.927 176.927 176.115 0.812 RESID 176 (S): CA 61.600 61.600 60.164 1.436 RESID 176 (S): CB 62.048 62.048 62.920 -0.872 RESID 176 (S): H 8.161 8.161 7.971 0.190 RESID 177 (L): N 126.125 126.125 123.674 2.451 RESID 177 (L): HA 4.173 4.173 3.804 0.369 RESID 177 (L): C 178.403 178.403 178.077 0.326 RESID 177 (L): CA 57.702 57.702 57.770 -0.068 RESID 177 (L): CB 41.076 41.076 41.270 -0.194 RESID 177 (L): H 7.587 7.587 7.270 0.317 RESID 178 (F): N 119.582 119.582 117.064 2.518 RESID 178 (F): HA 4.282 4.282 4.039 0.243 RESID 178 (F): C 177.277 177.277 178.010 -0.733 RESID 178 (F): CA 58.710 58.710 61.314 -2.604 RESID 178 (F): CB 35.540 35.540 37.480 -1.940 RESID 178 (F): H 9.067 9.067 6.739 2.328 RESID 179 (D): N 120.599 120.599 119.380 1.219 RESID 179 (D): HA 4.340 4.340 4.484 -0.144 RESID 179 (D): C 179.216 179.216 178.779 0.437 RESID 179 (D): CA 57.902 57.902 57.559 0.343 RESID 179 (D): CB 40.957 40.957 40.546 0.411 RESID 179 (D): H 8.578 8.578 7.651 0.927 RESID 180 (T): N 118.300 118.300 117.467 0.833 RESID 180 (T): HA 3.849 3.849 4.106 -0.257 RESID 180 (T): C 176.875 176.875 176.820 0.055 RESID 180 (T): CA 66.977 66.977 66.748 0.229 RESID 180 (T): CB 68.886 68.886 68.921 -0.035 RESID 180 (T): H 7.771 7.771 8.337 -0.566 RESID 181 (V): N 123.234 123.234 121.156 2.078 RESID 181 (V): HA 3.594 3.594 3.739 -0.145 RESID 181 (V): C 180.016 180.016 177.415 2.601 RESID 181 (V): CA 66.756 66.756 66.503 0.253 RESID 181 (V): CB 31.712 31.712 31.617 0.095 RESID 181 (V): H 8.831 8.831 8.496 0.335 RESID 182 (A): N 124.654 124.654 121.536 3.118 RESID 182 (A): HA 4.262 4.262 4.255 0.008 RESID 182 (A): C 180.510 180.510 179.059 1.451 RESID 182 (A): CA 56.459 56.459 55.209 1.250 RESID 182 (A): CB 17.563 17.563 18.453 -0.890 RESID 182 (A): H 9.662 9.662 8.693 0.969 RESID 183 (S): N 112.325 112.325 111.886 0.439 RESID 183 (S): HA 4.173 4.173 4.460 -0.287 RESID 183 (S): C 173.817 173.817 176.038 -2.221 RESID 183 (S): CA 61.155 61.155 60.042 1.113 RESID 183 (S): CB 63.140 63.140 64.001 -0.861 RESID 183 (S): H 7.988 7.988 8.109 -0.121 RESID 184 (S): N 117.332 117.332 117.474 -0.142 RESID 184 (S): HA 4.356 4.356 4.399 -0.043 RESID 184 (S): C 174.163 174.163 175.769 -1.606 RESID 184 (S): CA 59.502 59.502 60.239 -0.737 RESID 184 (S): CB 63.416 63.416 63.546 -0.130 RESID 184 (S): H 7.766 7.766 7.786 -0.020 RESID 185 (F): N 124.827 124.827 121.214 3.613 RESID 185 (F): HA 5.163 5.163 4.756 0.407 RESID 185 (F): C 174.545 174.545 174.865 -0.320 RESID 185 (F): CA 57.502 57.502 57.493 0.009 RESID 185 (F): CB 38.390 38.390 38.727 -0.337 RESID 185 (F): H 7.101 7.101 7.565 -0.464 RESID 186 (H): N 127.050 127.050 119.818 7.232 RESID 186 (H): HA 5.153 5.153 4.502 0.651 RESID 186 (H): C 172.836 172.836 173.249 -0.413 RESID 186 (H): CA 54.156 54.156 54.965 -0.809 RESID 186 (H): CB 32.003 32.003 34.248 -2.245 RESID 186 (H): H 8.645 8.645 8.880 -0.235 RESID 187 (V): N 114.268 114.268 117.454 -3.186 RESID 187 (V): HA 5.160 5.160 5.207 -0.047 RESID 187 (V): C 174.449 174.449 174.289 0.160 RESID 187 (V): CA 58.353 58.353 59.253 -0.900 RESID 187 (V): CB 33.409 33.409 34.803 -1.394 RESID 187 (V): H 7.466 7.466 7.459 0.007 N HA C CA CB H RESID 21 (L): 0.297 -0.241 0.393 0.084 -0.213 0.209 RESID 22 (G): -1.313 ----- 0.635 0.507 ----- 0.354 RESID 23 (S): -2.123 -0.055 0.181 -0.138 -0.325 -0.206 RESID 24 (C): -0.054 -0.042 -1.218 0.349 -1.924 0.318 RESID 25 (G): -1.847 ----- -0.261 0.191 ----- -0.354 RESID 26 (G): -0.044 ----- 0.689 0.731 ----- 0.490 RESID 27 (V): -2.218 -0.185 1.923 1.083 -0.599 -0.137 RESID 28 (G): -1.052 ----- -0.999 0.134 ----- 0.148 RESID 29 (I): 2.679 -0.029 0.741 -1.537 0.416 -0.035 RESID 30 (A): 1.435 -0.197 1.435 0.908 0.601 0.328 RESID 31 (S): 0.755 -0.126 0.578 0.100 -0.617 -0.424 RESID 32 (L): 0.183 0.076 -0.144 -0.043 0.664 -0.006 RESID 33 (Q): 0.169 -0.153 -0.526 -0.729 -2.376 0.791 RESID 34 (R): -0.834 0.325 1.065 0.799 -0.115 -0.115 RESID 35 (Y): 1.864 -0.066 0.172 0.374 0.187 0.761 RESID 36 (S): -1.378 -0.161 -0.504 0.019 -0.939 -0.296 RESID 37 (D): 3.935 -0.288 -0.521 -1.053 -1.198 0.018 RESID 38 (T): -3.759 0.432 0.031 -2.195 -0.328 0.064 RESID 39 (K): 4.079 0.207 0.224 -0.623 -0.965 0.422 RESID 40 (D): 2.954 0.245 -0.465 0.458 1.001 0.007 RESID 41 (G): 1.676 ----- -0.828 1.458 ----- -1.018 RESID 42 (Y): -4.398 -0.489 -0.028 1.340 -0.075 -0.322 RESID 43 (E): -1.748 0.480 -1.025 -1.039 0.087 0.164 RESID 44 (F): -2.958 -0.257 -0.375 -0.118 -1.225 0.285 RESID 45 (L): -2.013 0.504 -1.923 -1.221 1.174 0.407 RESID 46 (Y): -4.944 0.324 -0.679 -0.224 0.410 0.583 RESID 47 (P): ----- -0.314 -0.115 1.202 -1.253 ----- RESID 48 (N): 0.707 -0.010 -0.125 1.811 0.834 -0.373 RESID 49 (G): 4.663 ----- 0.551 0.110 ----- -0.005 RESID 50 (W): 1.308 -0.002 -1.175 0.942 0.007 0.266 RESID 51 (I): -2.502 0.120 0.381 -0.731 1.547 0.629 RESID 52 (G): -0.505 ----- -0.082 1.324 ----- 0.293 RESID 53 (V): -3.780 -0.139 -0.277 0.272 0.329 -0.658 RESID 54 (D): 0.051 -0.002 1.075 1.016 -0.289 -0.103 RESID 55 (V): 6.487 -0.180 1.771 0.490 -0.632 -0.097 RESID 56 (K): 3.436 -0.111 0.052 0.493 -0.684 0.448 RESID 57 (G): -0.982 ----- 0.227 0.588 ----- -0.302 RESID 58 (A): 0.199 -0.046 0.494 1.045 -0.071 0.232 RESID 59 (S): -1.062 0.363 -1.030 -1.211 0.919 -0.125 RESID 60 (P): ----- 0.171 -0.191 -0.044 -0.339 ----- RESID 61 (G): 1.953 ----- -0.122 0.739 ----- 0.228 RESID 62 (V): -1.941 0.527 0.099 -1.821 -0.104 -0.135 RESID 63 (D): 0.938 -0.095 0.845 -0.232 0.940 0.908 RESID 64 (V): -1.050 -0.040 -0.875 0.642 0.336 -0.145 RESID 65 (V): 5.696 0.478 1.853 1.665 2.863 0.248 RESID 66 (F): -2.177 0.073 -0.628 0.199 1.865 -0.068 RESID 67 (R): -4.362 0.045 -0.731 -0.664 1.044 0.587 RESID 68 (D): -1.769 -0.429 0.120 1.378 2.045 -0.838 RESID 69 (L): 0.035 0.006 -0.857 -0.188 1.130 0.388 RESID 70 (I): 2.094 0.136 0.334 -0.915 1.168 0.158 RESID 71 (E): 4.482 -0.153 -0.035 -0.454 -1.151 0.817 RESID 72 (R): -1.797 -0.176 0.259 -0.184 -0.248 -0.395 RESID 73 (D): -1.820 -0.091 -2.405 -1.139 0.069 -0.046 RESID 74 (E): 3.930 0.724 -0.904 0.492 1.633 0.355 RESID 75 (N): -3.989 -0.097 -1.109 0.434 -0.264 0.048 RESID 76 (L): -8.249 0.631 -0.243 -0.036 1.344 0.748 RESID 77 (S): -6.569 0.676 -0.038 -0.231 1.322 -0.747 RESID 78 (V): -1.127 0.529 0.442 0.441 -0.249 0.363 RESID 79 (I): 0.827 0.167 1.390 -0.202 1.252 1.174 RESID 80 (I): 2.463 -0.057 0.541 1.961 0.740 -0.434 RESID 81 (S): 1.881 0.077 0.515 -0.831 -0.533 -0.016 RESID 82 (E): 0.470 0.011 0.364 1.446 -0.883 0.131 RESID 83 (I): 1.090 -0.052 -0.892 1.029 1.428 0.242 RESID 84 (P): ----- -0.127 0.014 0.591 -0.366 ----- RESID 85 (S): -2.155 -0.024 -0.528 0.002 0.289 -0.044 RESID 86 (D): -1.765 -0.041 -0.318 -1.447 -0.654 0.012 RESID 87 (K): 2.212 0.097 0.966 -0.320 -2.143 0.150 RESID 88 (T): -0.177 -0.005 -0.361 0.902 -0.331 0.470 RESID 89 (L): -1.038 -0.035 -0.115 -0.729 0.626 -0.867 RESID 90 (T): -1.575 0.151 0.758 -1.093 0.131 -0.143 RESID 91 (D): -0.311 0.072 -0.716 -0.061 1.091 -0.450 RESID 92 (L): 0.321 0.214 0.689 -1.401 -1.445 -0.069 RESID 93 (G): 4.986 ----- 1.714 -0.711 ----- 0.297 RESID 94 (T): 1.623 -0.326 -1.484 1.496 -0.612 0.577 RESID 95 (A): -1.207 -0.556 -0.260 0.134 -1.180 -0.031 RESID 96 (T): -4.617 -0.449 -1.270 0.130 -0.237 -0.010 RESID 97 (D): 0.380 -0.197 1.062 0.731 -0.323 -0.691 RESID 98 (V): 2.092 -0.202 0.588 0.039 -0.202 -0.372 RESID 99 (G): 0.846 ----- -0.929 1.684 ----- 0.719 RESID 100 (Y): -0.471 0.057 0.889 0.187 -1.058 0.882 RESID 101 (R): 2.114 0.099 0.165 -0.204 -0.440 -0.147 RESID 102 (F): -0.648 0.171 0.735 -1.242 -0.818 -0.209 RESID 103 (M): -0.138 0.057 -0.253 -0.095 2.545 0.469 RESID 104 (K): -1.534 0.070 -0.942 -0.434 -0.693 -0.230 RESID 105 (T): -1.732 0.054 0.393 -0.714 0.238 -0.236 RESID 106 (V): 2.564 0.035 0.818 0.282 0.652 -0.258 RESID 107 (N): 1.636 0.130 1.515 0.306 0.250 0.077 RESID 108 (D): 1.271 0.163 0.579 -0.509 -0.345 0.447 RESID 109 (A): 0.828 0.138 -0.475 -1.225 -0.325 0.064 RESID 110 (S): 0.807 -0.140 -1.147 1.008 0.561 -0.121 RESID 111 (Q): -1.647 0.192 -0.894 -1.813 0.988 0.150 RESID 112 (G): -0.726 ----- -0.447 -0.486 ----- 0.082 RESID 113 (D): 0.223 -0.185 -0.149 -0.020 -2.244 0.536 RESID 114 (R): -3.037 0.572 1.458 -1.030 1.148 -0.060 RESID 115 (Q): -2.074 0.014 0.015 0.281 -1.806 0.390 RESID 116 (A): 5.372 0.167 0.390 0.512 0.274 1.272 RESID 117 (E): -0.287 -0.049 -0.725 -0.309 0.260 0.283 RESID 118 (L): -1.195 -0.139 0.100 0.068 0.253 -0.063 RESID 119 (I): -0.279 0.150 -0.718 -0.714 0.432 0.570 RESID 120 (N): -1.759 0.125 -0.219 0.946 1.934 0.066 RESID 121 (A): 3.230 0.449 -0.403 -0.225 0.722 -0.159 RESID 122 (E): 1.552 0.142 -0.450 0.185 -0.104 0.276 RESID 123 (A): 0.741 0.057 -0.098 0.330 1.069 0.440 RESID 124 (R): 0.292 0.127 -1.520 -0.514 -1.427 0.188 RESID 125 (D): -0.181 -0.316 0.554 0.008 0.983 -0.026 RESID 126 (E): 0.672 0.003 -0.561 -0.157 -3.336 -0.090 RESID 127 (D): 3.636 -0.025 -1.190 0.354 0.850 0.000 RESID 128 (G): 4.033 ----- -0.158 -0.079 ----- 0.681 RESID 129 (Q): 2.682 -0.138 -0.383 0.055 -1.171 -0.331 RESID 130 (V): 2.304 0.053 0.418 1.065 -0.321 -0.015 RESID 131 (Y): 0.499 0.076 0.521 -0.062 0.770 -0.244 RESID 132 (Y): -3.307 0.617 -0.236 -1.615 -0.326 -0.136 RESID 133 (T): -1.573 0.891 1.345 -1.298 -0.183 0.009 RESID 134 (L): -1.046 0.496 0.070 -1.114 -0.260 0.769 RESID 135 (E): -2.842 0.859 0.686 -0.866 -0.187 0.621 RESID 136 (Y): 2.748 -0.132 -2.277 -0.218 0.533 0.393 RESID 137 (R): -1.701 0.793 -0.301 -1.249 -1.088 0.060 RESID 138 (V): 2.921 -0.341 -0.032 1.382 0.532 0.095 RESID 139 (L): 9.023 -0.051 2.287 0.591 -2.041 0.553 RESID 140 (V): -0.085 -0.211 0.455 2.259 -1.948 0.034 RESID 141 (G): 0.438 ----- 0.263 0.066 ----- 0.468 RESID 142 (D): -0.224 -0.175 0.563 0.955 -0.312 0.106 RESID 143 (N): -0.132 -0.110 0.290 -0.084 -1.019 -0.515 RESID 144 (V): 1.365 0.194 0.285 0.283 ----- 0.293 RESID 145 (E): 2.397 0.220 0.353 0.088 0.916 0.839 RESID 146 (R): 0.324 0.521 -1.622 -0.914 1.645 0.172 RESID 147 (H): 7.935 0.160 -0.810 -1.693 0.646 0.864 RESID 148 (D): 2.097 1.109 0.789 -0.687 -1.573 0.761 RESID 149 (L): -1.754 0.461 0.051 0.666 1.624 0.729 RESID 150 (A): -0.155 0.492 0.695 -0.993 -0.715 0.628 RESID 151 (S): -1.310 0.305 0.113 0.172 0.427 0.738 RESID 152 (V): -3.069 0.616 0.913 -1.233 1.607 0.156 RESID 153 (T): -2.062 -0.364 -1.163 1.154 -2.342 -0.060 RESID 154 (T): -6.314 0.214 0.481 -1.265 0.152 -0.140 RESID 155 (N): -3.552 0.139 -0.162 0.710 1.183 0.442 RESID 156 (R): -0.297 -0.073 -0.143 -0.100 -0.094 0.331 RESID 157 (G): 1.931 ----- -0.190 0.680 ----- 0.429 RESID 158 (K): -2.612 0.249 -0.438 -1.059 0.487 -0.057 RESID 159 (L): -0.842 -0.123 -0.068 0.188 0.276 -0.086 RESID 160 (I): 1.156 0.233 -1.289 0.674 -0.264 -0.030 RESID 161 (T): -1.045 -0.558 -1.402 0.402 -0.975 0.325 RESID 162 (F): 2.799 0.043 -0.057 -1.377 -1.590 0.162 RESID 163 (D): -0.480 -0.697 0.046 0.417 -0.169 0.607 RESID 164 (L): 6.934 -0.223 -1.087 0.095 -2.200 -0.071 RESID 165 (S): -1.737 0.032 0.143 -0.575 2.432 0.237 RESID 166 (T): -3.433 0.355 0.299 -1.081 -3.450 0.526 RESID 167 (A): -0.038 0.248 0.649 -1.218 0.577 -0.601 RESID 168 (E): 1.606 0.478 0.599 -0.283 -0.903 -0.580 RESID 169 (D): -6.097 0.048 -0.484 -0.979 -0.827 -0.221 RESID 170 (R): 0.504 -0.102 -0.734 -0.711 1.226 0.015 RESID 171 (W): -1.111 -0.610 -0.840 -0.512 0.051 -0.437 RESID 172 (D): -3.046 -0.442 0.106 0.228 -0.171 0.566 RESID 173 (T): -0.125 -0.112 0.330 -0.347 -0.027 0.116 RESID 174 (V): 0.374 0.021 0.917 1.547 2.976 -0.571 RESID 175 (K): 3.128 -0.818 -0.807 0.713 -1.392 0.447 RESID 176 (S): -1.082 -0.371 0.812 1.436 -0.872 0.190 RESID 177 (L): 2.451 0.369 0.326 -0.068 -0.194 0.317 RESID 178 (F): 2.518 0.243 -0.733 -2.604 -1.940 2.328 RESID 179 (D): 1.219 -0.144 0.437 0.343 0.411 0.927 RESID 180 (T): 0.833 -0.257 0.055 0.229 -0.035 -0.566 RESID 181 (V): 2.078 -0.145 2.601 0.253 0.095 0.335 RESID 182 (A): 3.118 0.008 1.451 1.250 -0.890 0.969 RESID 183 (S): 0.439 -0.287 -2.221 1.113 -0.861 -0.121 RESID 184 (S): -0.142 -0.043 -1.606 -0.737 -0.130 -0.020 RESID 185 (F): 3.613 0.407 -0.320 0.009 -0.337 -0.464 RESID 186 (H): 7.232 0.651 -0.413 -0.809 -2.245 -0.235 RESID 187 (V): -3.186 -0.047 0.160 -0.900 -1.394 0.007 DATA CS_STAT_INFO N RMS: 2.735 ppm Count: 164 Average Difference: -0.143 +/- 2.739 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 183 Average Difference: -0.074 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 0.852 ppm Count: 168 Average Difference: 0.027 +/- 0.854 ppm DATA CS_STAT_INFO CA RMS: 0.887 ppm Count: 168 Average Difference: 0.012 +/- 0.890 ppm DATA CS_STAT_INFO CB RMS: 1.141 ppm Count: 152 Average Difference: 0.075 +/- 1.142 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 164 Average Difference: -0.141 +/- 0.451 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 20 (P): HA 4.472 4.472 4.411 0.061 RESID 20 (P): C 177.006 177.006 177.169 -0.163 RESID 20 (P): CA 63.040 63.040 62.272 0.768 RESID 20 (P): CB 32.064 32.064 32.670 -0.606 RESID 21 (L): N 122.423 122.423 122.458 -0.035 RESID 21 (L): HA 4.341 4.341 4.190 0.151 RESID 21 (L): C 177.928 177.928 177.824 0.104 RESID 21 (L): CA 55.318 55.318 56.635 -1.317 RESID 21 (L): CB 42.266 42.266 41.992 0.274 RESID 21 (L): H 8.551 8.551 8.277 0.274 RESID 22 (G): N 109.759 109.759 106.302 3.457 RESID 22 (G): C 174.309 174.309 173.137 1.172 RESID 22 (G): CA 45.230 45.230 44.916 0.314 RESID 22 (G): H 8.423 8.423 8.368 0.055 RESID 23 (S): N 115.538 115.538 113.813 1.725 RESID 23 (S): HA 4.488 4.488 4.720 -0.232 RESID 23 (S): C 174.841 174.841 174.060 0.781 RESID 23 (S): CA 58.329 58.329 57.697 0.632 RESID 23 (S): CB 63.957 63.957 65.442 -1.484 RESID 23 (S): H 8.233 8.233 8.077 0.156 RESID 24 (C): N 120.699 120.699 121.206 -0.507 RESID 24 (C): HA 4.542 4.542 4.542 -0.000 RESID 24 (C): C 175.079 175.079 176.346 -1.267 RESID 24 (C): CA 58.717 58.717 59.065 -0.348 RESID 24 (C): CB 27.969 27.969 28.065 -0.096 RESID 24 (C): H 8.493 8.493 8.739 -0.246 RESID 25 (G): N 110.895 110.895 110.221 0.674 RESID 25 (G): C 174.402 174.402 174.748 -0.346 RESID 25 (G): CA 45.478 45.478 44.907 0.571 RESID 25 (G): H 8.449 8.449 7.988 0.461 RESID 26 (G): N 108.733 108.733 110.241 -1.508 RESID 26 (G): C 174.113 174.113 173.628 0.485 RESID 26 (G): CA 45.180 45.180 44.597 0.583 RESID 26 (G): H 8.236 8.236 8.048 0.188 RESID 27 (V): N 118.903 118.903 121.956 -3.053 RESID 27 (V): HA 4.124 4.124 4.367 -0.243 RESID 27 (V): C 176.630 176.630 176.248 0.382 RESID 27 (V): CA 62.385 62.385 62.545 -0.160 RESID 27 (V): CB 32.521 32.521 32.761 -0.240 RESID 27 (V): H 8.019 8.019 8.230 -0.211 RESID 28 (G): N 112.317 112.317 115.580 -3.263 RESID 28 (G): C 174.378 174.378 173.638 0.740 RESID 28 (G): CA 45.346 45.346 44.969 0.377 RESID 28 (G): H 8.483 8.483 8.364 0.119 RESID 29 (I): N 119.788 119.788 119.689 0.099 RESID 29 (I): HA 4.081 4.081 4.550 -0.469 RESID 29 (I): C 176.168 176.168 174.994 1.174 RESID 29 (I): CA 61.412 61.412 60.340 1.072 RESID 29 (I): CB 38.557 38.557 40.549 -1.992 RESID 29 (I): H 7.948 7.948 7.969 -0.021 RESID 30 (A): N 126.009 126.009 126.520 -0.511 RESID 30 (A): HA 4.288 4.288 4.497 -0.209 RESID 30 (A): C 177.504 177.504 177.164 0.340 RESID 30 (A): CA 52.865 52.865 52.282 0.584 RESID 30 (A): CB 18.966 18.966 19.220 -0.254 RESID 30 (A): H 8.247 8.247 8.346 -0.099 RESID 31 (S): N 113.949 113.949 115.917 -1.968 RESID 31 (S): HA 4.392 4.392 4.343 0.049 RESID 31 (S): C 173.644 173.644 172.283 1.361 RESID 31 (S): CA 58.329 58.329 58.430 -0.101 RESID 31 (S): CB 63.609 63.609 63.560 0.049 RESID 31 (S): H 8.045 8.045 8.425 -0.380 RESID 32 (L): N 122.240 122.240 121.570 0.670 RESID 32 (L): HA 4.545 4.545 4.270 0.275 RESID 32 (L): C 176.001 176.001 175.495 0.506 RESID 32 (L): CA 53.877 53.877 53.889 -0.012 RESID 32 (L): CB 44.245 44.245 42.969 1.276 RESID 32 (L): H 7.749 7.749 7.585 0.164 RESID 33 (Q): N 120.685 120.685 120.637 0.048 RESID 33 (Q): HA 4.382 4.382 4.577 -0.195 RESID 33 (Q): C 172.944 172.944 174.080 -1.136 RESID 33 (Q): CA 53.461 53.461 53.577 -0.116 RESID 33 (Q): CB 30.743 30.743 31.430 -0.687 RESID 33 (Q): H 8.780 8.780 8.144 0.636 RESID 34 (R): N 120.341 120.341 120.473 -0.132 RESID 34 (R): HA 4.904 4.904 4.649 0.255 RESID 34 (R): C 175.846 175.846 174.612 1.234 RESID 34 (R): CA 55.701 55.701 54.949 0.752 RESID 34 (R): CB 32.742 32.742 32.026 0.716 RESID 34 (R): H 8.274 8.274 8.435 -0.161 RESID 35 (Y): N 128.733 128.733 124.763 3.970 RESID 35 (Y): HA 4.558 4.558 4.689 -0.131 RESID 35 (Y): C 173.307 173.307 173.098 0.209 RESID 35 (Y): CA 57.733 57.733 57.998 -0.265 RESID 35 (Y): CB 41.583 41.583 41.524 0.059 RESID 35 (Y): H 9.104 9.104 8.205 0.899 RESID 36 (S): N 119.150 119.150 121.256 -2.106 RESID 36 (S): HA 4.786 4.786 4.958 -0.172 RESID 36 (S): C 172.002 172.002 172.265 -0.263 RESID 36 (S): CA 56.341 56.341 56.695 -0.354 RESID 36 (S): CB 65.327 65.327 66.489 -1.161 RESID 36 (S): H 7.398 7.398 7.927 -0.529 RESID 37 (D): N 124.935 124.935 122.566 2.369 RESID 37 (D): HA 4.671 4.671 5.002 -0.331 RESID 37 (D): C 176.089 176.089 176.659 -0.570 RESID 37 (D): CA 52.809 52.809 53.213 -0.404 RESID 37 (D): CB 42.465 42.465 43.815 -1.350 RESID 37 (D): H 8.607 8.607 8.452 0.155 RESID 38 (T): N 117.032 117.032 116.943 0.089 RESID 38 (T): HA 4.316 4.316 4.058 0.258 RESID 38 (T): C 175.794 175.794 175.767 0.027 RESID 38 (T): CA 63.123 63.123 63.894 -0.771 RESID 38 (T): CB 68.905 68.905 69.180 -0.275 RESID 38 (T): H 8.470 8.470 8.546 -0.076 RESID 39 (K): N 124.893 124.893 121.100 3.793 RESID 39 (K): HA 4.189 4.189 4.027 0.162 RESID 39 (K): C 177.678 177.678 176.991 0.687 RESID 39 (K): CA 58.795 58.795 59.242 -0.447 RESID 39 (K): CB 31.668 31.668 32.461 -0.793 RESID 39 (K): H 8.201 8.201 7.869 0.332 RESID 40 (D): N 118.183 118.183 114.981 3.202 RESID 40 (D): HA 4.821 4.821 4.557 0.264 RESID 40 (D): C 176.752 176.752 177.322 -0.570 RESID 40 (D): CA 54.879 54.879 54.331 0.548 RESID 40 (D): CB 41.869 41.869 40.963 0.906 RESID 40 (D): H 8.480 8.480 8.099 0.381 RESID 41 (G): N 108.978 108.978 108.409 0.569 RESID 41 (G): C 172.396 172.396 173.342 -0.946 RESID 41 (G): CA 47.116 47.116 45.446 1.670 RESID 41 (G): H 7.421 7.421 8.154 -0.733 RESID 42 (Y): N 112.046 112.046 116.211 -4.165 RESID 42 (Y): HA 5.394 5.394 5.905 -0.511 RESID 42 (Y): C 173.028 173.028 172.989 0.039 RESID 42 (Y): CA 55.832 55.832 54.490 1.342 RESID 42 (Y): CB 41.854 41.854 41.557 0.297 RESID 42 (Y): H 7.506 7.506 7.855 -0.349 RESID 43 (E): N 117.470 117.470 120.517 -3.047 RESID 43 (E): HA 5.468 5.468 5.157 0.311 RESID 43 (E): C 173.311 173.311 174.372 -1.061 RESID 43 (E): CA 54.231 54.231 54.962 -0.731 RESID 43 (E): CB 33.625 33.625 33.996 -0.371 RESID 43 (E): H 8.934 8.934 9.027 -0.093 RESID 44 (F): N 112.795 112.795 116.425 -3.630 RESID 44 (F): HA 4.842 4.842 5.082 -0.240 RESID 44 (F): C 172.776 172.776 173.063 -0.287 RESID 44 (F): CA 56.616 56.616 56.721 -0.105 RESID 44 (F): CB 40.449 40.449 41.708 -1.259 RESID 44 (F): H 8.532 8.532 8.462 0.070 RESID 45 (L): N 119.784 119.784 121.862 -2.078 RESID 45 (L): HA 5.520 5.520 5.175 0.345 RESID 45 (L): C 174.965 174.965 176.825 -1.860 RESID 45 (L): CA 52.774 52.774 53.836 -1.062 RESID 45 (L): CB 44.650 44.650 43.385 1.265 RESID 45 (L): H 9.241 9.241 8.823 0.418 RESID 46 (Y): N 113.008 113.008 119.373 -6.365 RESID 46 (Y): HA 4.913 4.913 4.781 0.132 RESID 46 (Y): C 171.354 171.354 172.209 -0.855 RESID 46 (Y): CA 54.757 54.757 54.659 0.098 RESID 46 (Y): CB 38.147 38.147 38.365 -0.218 RESID 46 (Y): H 8.951 8.951 8.704 0.247 RESID 47 (P): HA 4.007 4.007 4.103 -0.096 RESID 47 (P): C 176.165 176.165 176.254 -0.089 RESID 47 (P): CA 63.318 63.318 62.121 1.197 RESID 47 (P): CB 31.340 31.340 32.489 -1.149 RESID 48 (N): N 119.923 119.923 119.359 0.564 RESID 48 (N): HA 4.263 4.263 4.269 -0.006 RESID 48 (N): C 176.347 176.347 176.384 -0.037 RESID 48 (N): CA 55.201 55.201 53.444 1.757 RESID 48 (N): CB 38.588 38.588 37.844 0.744 RESID 48 (N): H 8.163 8.163 7.909 0.254 RESID 49 (G): N 111.442 111.442 106.045 5.397 RESID 49 (G): C 174.985 174.985 174.464 0.521 RESID 49 (G): CA 45.392 45.392 45.251 0.141 RESID 49 (G): H 8.702 8.702 8.665 0.037 RESID 50 (W): N 122.100 122.100 120.840 1.260 RESID 50 (W): HA 5.342 5.342 5.237 0.105 RESID 50 (W): C 176.370 176.370 177.396 -1.026 RESID 50 (W): CA 57.293 57.293 56.522 0.771 RESID 50 (W): CB 30.104 30.104 30.156 -0.052 RESID 50 (W): H 8.008 8.008 7.683 0.325 RESID 51 (I): N 117.163 117.163 119.590 -2.427 RESID 51 (I): HA 4.955 4.955 4.839 0.116 RESID 51 (I): C 175.549 175.549 174.878 0.671 RESID 51 (I): CA 59.228 59.228 59.819 -0.591 RESID 51 (I): CB 42.089 42.089 41.251 0.838 RESID 51 (I): H 9.249 9.249 8.612 0.637 RESID 52 (G): N 111.812 111.812 110.843 0.969 RESID 52 (G): C 173.956 173.956 173.895 0.061 RESID 52 (G): CA 45.404 45.404 44.138 1.266 RESID 52 (G): H 8.787 8.787 8.347 0.440 RESID 53 (V): N 122.174 122.174 120.064 2.110 RESID 53 (V): HA 4.144 4.144 4.499 -0.355 RESID 53 (V): C 174.921 174.921 174.801 0.120 RESID 53 (V): CA 60.657 60.657 60.117 0.540 RESID 53 (V): CB 34.040 34.040 34.970 -0.930 RESID 53 (V): H 7.763 7.763 8.226 -0.463 RESID 54 (D): N 125.424 125.424 124.935 0.489 RESID 54 (D): HA 4.589 4.589 4.738 -0.149 RESID 54 (D): C 176.890 176.890 176.121 0.769 RESID 54 (D): CA 54.450 54.450 54.540 -0.090 RESID 54 (D): CB 41.173 41.173 41.913 -0.740 RESID 54 (D): H 8.425 8.425 8.464 -0.039 RESID 55 (V): N 120.335 120.335 117.904 2.431 RESID 55 (V): HA 4.168 4.168 4.378 -0.209 RESID 55 (V): C 176.785 176.785 174.945 1.840 RESID 55 (V): CA 61.919 61.919 61.476 0.443 RESID 55 (V): CB 31.790 31.790 32.646 -0.856 RESID 55 (V): H 8.215 8.215 8.270 -0.055 RESID 56 (K): N 124.881 124.881 121.843 3.038 RESID 56 (K): HA 4.202 4.202 4.284 -0.082 RESID 56 (K): C 177.828 177.828 177.815 0.013 RESID 56 (K): CA 58.003 58.003 57.087 0.916 RESID 56 (K): CB 31.637 31.637 32.221 -0.584 RESID 56 (K): H 8.331 8.331 7.829 0.502 RESID 57 (G): N 111.152 111.152 111.951 -0.799 RESID 57 (G): C 174.253 174.253 174.031 0.222 RESID 57 (G): CA 45.360 45.360 44.768 0.592 RESID 57 (G): H 8.651 8.651 9.016 -0.365 RESID 58 (A): N 123.085 123.085 122.891 0.194 RESID 58 (A): HA 4.383 4.383 4.430 -0.047 RESID 58 (A): C 177.125 177.125 176.629 0.496 RESID 58 (A): CA 52.354 52.354 51.291 1.063 RESID 58 (A): CB 19.617 19.617 19.802 -0.185 RESID 58 (A): H 7.839 7.839 7.584 0.255 RESID 59 (S): N 115.088 115.088 116.107 -1.019 RESID 59 (S): HA 4.688 4.688 4.309 0.379 RESID 59 (S): C 171.885 171.885 172.956 -1.071 RESID 59 (S): CA 56.951 56.951 58.547 -1.596 RESID 59 (S): CB 63.123 63.123 62.625 0.498 RESID 59 (S): H 8.186 8.186 8.322 -0.136 RESID 60 (P): HA 4.349 4.349 4.136 0.213 RESID 60 (P): C 177.660 177.660 177.891 -0.231 RESID 60 (P): CA 64.225 64.225 64.270 -0.045 RESID 60 (P): CB 31.541 31.541 31.757 -0.216 RESID 61 (G): N 111.997 111.997 110.973 1.024 RESID 61 (G): C 174.070 174.070 174.189 -0.119 RESID 61 (G): CA 45.614 45.614 44.936 0.678 RESID 61 (G): H 8.730 8.730 8.614 0.116 RESID 62 (V): N 120.539 120.539 123.226 -2.687 RESID 62 (V): HA 4.277 4.277 3.783 0.494 RESID 62 (V): C 175.277 175.277 174.849 0.428 RESID 62 (V): CA 62.927 62.927 64.244 -1.317 RESID 62 (V): CB 31.555 31.555 30.848 0.707 RESID 62 (V): H 7.573 7.573 7.886 -0.313 RESID 63 (D): N 128.619 128.619 128.214 0.405 RESID 63 (D): HA 4.907 4.907 4.957 -0.050 RESID 63 (D): C 176.177 176.177 175.727 0.450 RESID 63 (D): CA 55.855 55.855 55.502 0.353 RESID 63 (D): CB 44.275 44.275 43.087 1.188 RESID 63 (D): H 9.084 9.084 8.104 0.980 RESID 64 (V): N 115.687 115.687 118.562 -2.875 RESID 64 (V): HA 4.310 4.310 4.290 0.020 RESID 64 (V): C 172.853 172.853 173.796 -0.943 RESID 64 (V): CA 61.171 61.171 60.555 0.616 RESID 64 (V): CB 35.908 35.908 34.718 1.190 RESID 64 (V): H 7.314 7.314 7.503 -0.189 RESID 65 (V): N 124.933 124.933 123.868 1.065 RESID 65 (V): HA 5.056 5.056 4.365 0.691 RESID 65 (V): C 175.266 175.266 173.827 1.439 RESID 65 (V): CA 61.082 61.082 61.055 0.027 RESID 65 (V): CB 36.667 36.667 35.051 1.616 RESID 65 (V): H 8.146 8.146 7.857 0.289 RESID 66 (F): N 122.916 122.916 125.283 -2.367 RESID 66 (F): HA 5.491 5.491 4.847 0.644 RESID 66 (F): C 174.371 174.371 174.222 0.149 RESID 66 (F): CA 56.529 56.529 56.902 -0.373 RESID 66 (F): CB 44.159 44.159 42.100 2.059 RESID 66 (F): H 8.469 8.469 9.267 -0.798 RESID 67 (R): N 116.381 116.381 121.859 -5.478 RESID 67 (R): HA 4.505 4.505 4.517 -0.012 RESID 67 (R): C 173.455 173.455 174.100 -0.645 RESID 67 (R): CA 53.834 53.834 54.197 -0.363 RESID 67 (R): CB 34.898 34.898 33.788 1.110 RESID 67 (R): H 9.271 9.271 8.796 0.475 RESID 68 (D): N 121.066 121.066 126.145 -5.079 RESID 68 (D): HA 4.051 4.051 4.096 -0.045 RESID 68 (D): C 176.670 176.670 175.552 1.118 RESID 68 (D): CA 54.616 54.616 53.714 0.902 RESID 68 (D): CB 42.901 42.901 41.291 1.610 RESID 68 (D): H 7.165 7.165 8.034 -0.870 RESID 69 (L): N 124.078 124.078 126.014 -1.936 RESID 69 (L): HA 4.025 4.025 4.096 -0.071 RESID 69 (L): C 177.463 177.463 177.595 -0.132 RESID 69 (L): CA 57.408 57.408 57.343 0.065 RESID 69 (L): CB 43.149 43.149 42.438 0.711 RESID 69 (L): H 8.314 8.314 7.961 0.353 RESID 70 (I): N 118.341 118.341 116.547 1.794 RESID 70 (I): HA 4.073 4.073 3.937 0.136 RESID 70 (I): C 177.093 177.093 176.229 0.864 RESID 70 (I): CA 61.858 61.858 63.592 -1.734 RESID 70 (I): CB 38.620 38.620 38.176 0.444 RESID 70 (I): H 8.178 8.178 7.899 0.279 RESID 71 (E): N 122.254 122.254 117.803 4.451 RESID 71 (E): HA 4.384 4.384 4.518 -0.134 RESID 71 (E): C 176.084 176.084 175.596 0.488 RESID 71 (E): CA 54.808 54.808 55.543 -0.735 RESID 71 (E): CB 28.758 28.758 30.684 -1.926 RESID 71 (E): H 8.974 8.974 8.076 0.898 RESID 72 (R): N 121.414 121.414 123.600 -2.186 RESID 72 (R): HA 3.982 3.982 4.000 -0.018 RESID 72 (R): C 176.478 176.478 177.012 -0.534 RESID 72 (R): CA 58.240 58.240 58.926 -0.686 RESID 72 (R): CB 29.964 29.964 30.501 -0.537 RESID 72 (R): H 8.052 8.052 8.490 -0.438 RESID 73 (D): N 117.425 117.425 117.831 -0.406 RESID 73 (D): HA 4.451 4.451 4.343 0.108 RESID 73 (D): C 173.783 173.783 175.678 -1.895 RESID 73 (D): CA 55.074 55.074 55.977 -0.903 RESID 73 (D): CB 40.742 40.742 39.794 0.948 RESID 73 (D): H 8.455 8.455 8.383 0.072 RESID 74 (E): N 124.050 124.050 119.558 4.492 RESID 74 (E): HA 5.499 5.499 4.641 0.858 RESID 74 (E): C 174.110 174.110 175.061 -0.951 RESID 74 (E): CA 56.478 56.478 55.804 0.674 RESID 74 (E): CB 32.446 32.446 30.790 1.656 RESID 74 (E): H 7.773 7.773 7.986 -0.213 RESID 75 (N): N 119.794 119.794 122.061 -2.267 RESID 75 (N): HA 4.763 4.763 4.776 -0.013 RESID 75 (N): C 171.893 171.893 173.054 -1.161 RESID 75 (N): CA 52.963 52.963 52.709 0.254 RESID 75 (N): CB 42.369 42.369 41.538 0.831 RESID 75 (N): H 8.891 8.891 8.347 0.544 RESID 76 (L): N 116.438 116.438 123.073 -6.635 RESID 76 (L): HA 5.341 5.341 5.040 0.301 RESID 76 (L): C 174.630 174.630 174.711 -0.081 RESID 76 (L): CA 52.828 52.828 53.492 -0.664 RESID 76 (L): CB 45.879 45.879 45.551 0.328 RESID 76 (L): H 9.166 9.166 8.267 0.899 RESID 77 (S): N 114.543 114.543 120.905 -6.362 RESID 77 (S): HA 5.432 5.432 4.798 0.634 RESID 77 (S): C 172.602 172.602 172.700 -0.098 RESID 77 (S): CA 56.593 56.593 57.655 -1.062 RESID 77 (S): CB 66.720 66.720 65.701 1.018 RESID 77 (S): H 8.352 8.352 8.693 -0.341 RESID 78 (V): N 122.017 122.017 123.031 -1.014 RESID 78 (V): HA 4.969 4.969 4.403 0.566 RESID 78 (V): C 174.861 174.861 174.489 0.372 RESID 78 (V): CA 61.184 61.184 61.099 0.084 RESID 78 (V): CB 33.312 33.312 34.266 -0.954 RESID 78 (V): H 8.306 8.306 8.594 -0.288 RESID 79 (I): N 128.458 128.458 127.371 1.087 RESID 79 (I): HA 4.721 4.721 4.627 0.094 RESID 79 (I): C 175.639 175.639 174.715 0.924 RESID 79 (I): CA 60.244 60.244 60.478 -0.234 RESID 79 (I): CB 41.286 41.286 39.534 1.752 RESID 79 (I): H 9.193 9.193 7.880 1.313 RESID 80 (I): N 129.957 129.957 127.327 2.630 RESID 80 (I): HA 5.042 5.042 5.155 -0.113 RESID 80 (I): C 175.727 175.727 174.919 0.808 RESID 80 (I): CA 60.158 60.158 59.822 0.336 RESID 80 (I): CB 39.777 39.777 40.529 -0.752 RESID 80 (I): H 9.140 9.140 8.174 0.966 RESID 81 (S): N 122.084 122.084 120.253 1.831 RESID 81 (S): HA 4.878 4.878 4.728 0.150 RESID 81 (S): C 172.933 172.933 172.416 0.517 RESID 81 (S): CA 56.689 56.689 56.953 -0.264 RESID 81 (S): CB 65.862 65.862 65.763 0.099 RESID 81 (S): H 9.079 9.079 9.029 0.050 RESID 82 (E): N 121.983 121.983 122.804 -0.821 RESID 82 (E): HA 4.592 4.592 4.841 -0.249 RESID 82 (E): C 176.501 176.501 176.570 -0.069 RESID 82 (E): CA 56.841 56.841 54.627 2.213 RESID 82 (E): CB 30.510 30.510 30.836 -0.326 RESID 82 (E): H 8.664 8.664 8.448 0.216 RESID 83 (I): N 121.194 121.194 122.059 -0.865 RESID 83 (I): HA 4.577 4.577 4.628 -0.051 RESID 83 (I): C 173.233 173.233 174.124 -0.891 RESID 83 (I): CA 58.798 58.798 58.034 0.764 RESID 83 (I): CB 39.488 39.488 37.887 1.601 RESID 83 (I): H 8.271 8.271 7.903 0.368 RESID 84 (P): HA 4.451 4.451 4.487 -0.036 RESID 84 (P): C 177.697 177.697 176.939 0.758 RESID 84 (P): CA 63.197 63.197 62.527 0.670 RESID 84 (P): CB 32.065 32.065 32.536 -0.471 RESID 85 (S): N 116.018 116.018 117.280 -1.262 RESID 85 (S): HA 4.149 4.149 4.187 -0.038 RESID 85 (S): C 174.387 174.387 175.339 -0.952 RESID 85 (S): CA 60.348 60.348 60.445 -0.097 RESID 85 (S): CB 63.402 63.402 63.185 0.217 RESID 85 (S): H 8.465 8.465 8.552 -0.087 RESID 86 (D): N 118.568 118.568 118.639 -0.071 RESID 86 (D): HA 4.558 4.558 4.572 -0.014 RESID 86 (D): C 175.732 175.732 175.941 -0.209 RESID 86 (D): CA 53.810 53.810 55.107 -1.297 RESID 86 (D): CB 40.218 40.218 41.164 -0.946 RESID 86 (D): H 8.531 8.531 8.359 0.172 RESID 87 (K): N 119.225 119.225 117.544 1.681 RESID 87 (K): HA 4.682 4.682 4.625 0.057 RESID 87 (K): C 175.814 175.814 175.002 0.812 RESID 87 (K): CA 54.861 54.861 55.260 -0.399 RESID 87 (K): CB 33.706 33.706 35.584 -1.878 RESID 87 (K): H 7.653 7.653 7.478 0.175 RESID 88 (T): N 113.175 113.175 114.237 -1.062 RESID 88 (T): HA 4.529 4.529 4.528 0.001 RESID 88 (T): C 175.278 175.278 175.784 -0.506 RESID 88 (T): CA 60.699 60.699 59.363 1.336 RESID 88 (T): CB 70.710 70.710 70.960 -0.250 RESID 88 (T): H 8.608 8.608 8.212 0.396 RESID 89 (L): N 121.978 121.978 122.014 -0.036 RESID 89 (L): HA 3.937 3.937 3.953 -0.016 RESID 89 (L): C 177.698 177.698 178.007 -0.309 RESID 89 (L): CA 57.764 57.764 58.400 -0.636 RESID 89 (L): CB 42.495 42.495 41.715 0.779 RESID 89 (L): H 7.998 7.998 8.920 -0.922 RESID 90 (T): N 106.680 106.680 110.634 -3.954 RESID 90 (T): HA 4.221 4.221 4.064 0.157 RESID 90 (T): C 176.248 176.248 175.343 0.905 RESID 90 (T): CA 63.648 63.648 65.148 -1.500 RESID 90 (T): CB 68.620 68.620 68.243 0.377 RESID 90 (T): H 7.798 7.798 7.940 -0.142 RESID 91 (D): N 120.626 120.626 120.492 0.134 RESID 91 (D): HA 4.610 4.610 4.539 0.071 RESID 91 (D): C 177.133 177.133 178.099 -0.966 RESID 91 (D): CA 55.601 55.601 55.697 -0.096 RESID 91 (D): CB 41.673 41.673 40.656 1.017 RESID 91 (D): H 7.805 7.805 8.144 -0.339 RESID 92 (L): N 120.238 120.238 119.892 0.346 RESID 92 (L): HA 4.221 4.221 4.055 0.166 RESID 92 (L): C 176.907 176.907 177.275 -0.368 RESID 92 (L): CA 55.643 55.643 56.748 -1.105 RESID 92 (L): CB 41.324 41.324 42.795 -1.471 RESID 92 (L): H 8.182 8.182 8.243 -0.061 RESID 93 (G): N 105.772 105.772 102.409 3.363 RESID 93 (G): C 173.853 173.853 172.047 1.806 RESID 93 (G): CA 44.028 44.028 44.703 -0.675 RESID 93 (G): H 7.713 7.713 7.356 0.357 RESID 94 (T): N 111.354 111.354 109.434 1.920 RESID 94 (T): HA 4.426 4.426 4.784 -0.358 RESID 94 (T): C 174.396 174.396 175.981 -1.585 RESID 94 (T): CA 61.220 61.220 59.615 1.605 RESID 94 (T): CB 71.400 71.400 72.134 -0.734 RESID 94 (T): H 8.842 8.842 8.196 0.646 RESID 95 (A): N 122.586 122.586 123.258 -0.672 RESID 95 (A): HA 3.326 3.326 4.003 -0.677 RESID 95 (A): C 179.120 179.120 179.573 -0.453 RESID 95 (A): CA 55.624 55.624 55.374 0.250 RESID 95 (A): CB 16.979 16.979 17.970 -0.991 RESID 95 (A): H 8.861 8.861 8.964 -0.103 RESID 96 (T): N 110.298 110.298 115.192 -4.894 RESID 96 (T): HA 3.479 3.479 3.949 -0.470 RESID 96 (T): C 175.297 175.297 176.605 -1.308 RESID 96 (T): CA 66.314 66.314 66.301 0.013 RESID 96 (T): CB 68.335 68.335 68.546 -0.211 RESID 96 (T): H 7.757 7.757 7.728 0.029 RESID 97 (D): N 122.829 122.829 122.436 0.393 RESID 97 (D): HA 4.412 4.412 4.620 -0.208 RESID 97 (D): C 179.693 179.693 178.642 1.051 RESID 97 (D): CA 57.994 57.994 57.262 0.732 RESID 97 (D): CB 40.531 40.531 40.866 -0.335 RESID 97 (D): H 7.448 7.448 8.082 -0.634 RESID 98 (V): N 121.175 121.175 119.005 2.170 RESID 98 (V): HA 3.482 3.482 3.699 -0.217 RESID 98 (V): C 178.667 178.667 178.050 0.617 RESID 98 (V): CA 66.557 66.557 66.523 0.034 RESID 98 (V): CB 31.508 31.508 31.704 -0.196 RESID 98 (V): H 8.390 8.390 8.786 -0.396 RESID 99 (G): N 108.920 108.920 108.222 0.698 RESID 99 (G): C 175.133 175.133 176.043 -0.910 RESID 99 (G): CA 49.050 49.050 47.399 1.651 RESID 99 (G): H 8.630 8.630 7.890 0.740 RESID 100 (Y): N 121.598 121.598 121.884 -0.286 RESID 100 (Y): HA 4.328 4.328 4.193 0.135 RESID 100 (Y): C 179.383 179.383 178.626 0.757 RESID 100 (Y): CA 61.739 61.739 62.066 -0.327 RESID 100 (Y): CB 37.099 37.099 38.189 -1.090 RESID 100 (Y): H 8.880 8.880 8.205 0.675 RESID 101 (R): N 121.436 121.436 119.208 2.228 RESID 101 (R): HA 4.087 4.087 3.979 0.108 RESID 101 (R): C 178.906 178.906 178.687 0.219 RESID 101 (R): CA 59.547 59.547 59.736 -0.189 RESID 101 (R): CB 29.623 29.623 30.133 -0.510 RESID 101 (R): H 8.102 8.102 8.032 0.070 RESID 102 (F): N 121.581 121.581 122.317 -0.736 RESID 102 (F): HA 4.387 4.387 4.217 0.170 RESID 102 (F): C 177.731 177.731 177.307 0.424 RESID 102 (F): CA 60.006 60.006 60.923 -0.917 RESID 102 (F): CB 38.241 38.241 39.064 -0.823 RESID 102 (F): H 8.511 8.511 8.749 -0.238 RESID 103 (M): N 117.909 117.909 117.547 0.362 RESID 103 (M): HA 3.850 3.850 3.709 0.141 RESID 103 (M): C 178.063 178.063 178.303 -0.240 RESID 103 (M): CA 57.352 57.352 57.448 -0.096 RESID 103 (M): CB 33.654 33.654 31.232 2.422 RESID 103 (M): H 8.350 8.350 7.972 0.378 RESID 104 (K): N 118.874 118.874 120.500 -1.626 RESID 104 (K): HA 4.004 4.004 3.914 0.090 RESID 104 (K): C 177.910 177.910 178.907 -0.997 RESID 104 (K): CA 59.448 59.448 60.124 -0.676 RESID 104 (K): CB 31.685 31.685 32.345 -0.660 RESID 104 (K): H 7.578 7.578 7.680 -0.102 RESID 105 (T): N 114.567 114.567 116.733 -2.166 RESID 105 (T): HA 3.949 3.949 3.894 0.055 RESID 105 (T): C 176.912 176.912 176.756 0.156 RESID 105 (T): CA 66.108 66.108 66.597 -0.490 RESID 105 (T): CB 68.909 68.909 68.693 0.216 RESID 105 (T): H 7.667 7.667 8.017 -0.350 RESID 106 (V): N 122.160 122.160 119.999 2.161 RESID 106 (V): HA 3.491 3.491 3.516 -0.025 RESID 106 (V): C 178.950 178.950 177.787 1.163 RESID 106 (V): CA 65.824 65.824 65.655 0.169 RESID 106 (V): CB 31.509 31.509 31.281 0.228 RESID 106 (V): H 7.600 7.600 7.415 0.185 RESID 107 (N): N 120.741 120.741 119.103 1.638 RESID 107 (N): HA 4.490 4.490 4.249 0.241 RESID 107 (N): C 178.483 178.483 176.687 1.796 RESID 107 (N): CA 55.942 55.942 55.946 -0.004 RESID 107 (N): CB 37.890 37.890 38.303 -0.413 RESID 107 (N): H 8.501 8.501 8.255 0.246 RESID 108 (D): N 121.211 121.211 119.914 1.297 RESID 108 (D): HA 4.480 4.480 4.276 0.204 RESID 108 (D): C 177.598 177.598 177.158 0.440 RESID 108 (D): CA 56.367 56.367 57.094 -0.727 RESID 108 (D): CB 40.242 40.242 40.864 -0.622 RESID 108 (D): H 8.824 8.824 8.450 0.374 RESID 109 (A): N 121.181 121.181 120.210 0.971 RESID 109 (A): HA 4.392 4.392 4.269 0.123 RESID 109 (A): C 177.936 177.936 178.465 -0.529 RESID 109 (A): CA 52.692 52.692 53.991 -1.299 RESID 109 (A): CB 18.889 18.889 19.148 -0.260 RESID 109 (A): H 7.507 7.507 7.445 0.062 RESID 110 (S): N 113.785 113.785 113.276 0.509 RESID 110 (S): HA 4.537 4.537 4.613 -0.076 RESID 110 (S): C 174.252 174.252 175.161 -0.909 RESID 110 (S): CA 58.565 58.565 57.725 0.840 RESID 110 (S): CB 64.795 64.795 64.156 0.639 RESID 110 (S): H 7.611 7.611 7.698 -0.087 RESID 111 (Q): N 119.994 119.994 122.793 -2.799 RESID 111 (Q): HA 4.423 4.423 4.080 0.343 RESID 111 (Q): C 176.441 176.441 177.522 -1.081 RESID 111 (Q): CA 55.792 55.792 58.867 -3.075 RESID 111 (Q): CB 28.843 28.843 28.574 0.269 RESID 111 (Q): H 8.414 8.414 8.377 0.037 RESID 112 (G): N 107.948 107.948 106.700 1.248 RESID 112 (G): C 174.406 174.406 175.243 -0.837 RESID 112 (G): CA 45.942 45.942 46.769 -0.827 RESID 112 (G): H 8.467 8.467 8.503 -0.036 RESID 113 (D): N 119.500 119.500 119.434 0.066 RESID 113 (D): HA 4.556 4.556 4.615 -0.059 RESID 113 (D): C 175.438 175.438 175.848 -0.410 RESID 113 (D): CA 54.680 54.680 54.537 0.143 RESID 113 (D): CB 40.194 40.194 41.791 -1.597 RESID 113 (D): H 8.423 8.423 7.869 0.554 RESID 114 (R): N 118.992 118.992 122.043 -3.051 RESID 114 (R): HA 5.061 5.061 4.320 0.741 RESID 114 (R): C 175.699 175.699 174.172 1.527 RESID 114 (R): CA 55.043 55.043 56.203 -1.161 RESID 114 (R): CB 32.640 32.640 31.682 0.958 RESID 114 (R): H 7.507 7.507 7.829 -0.322 RESID 115 (Q): N 121.149 121.149 120.644 0.505 RESID 115 (Q): HA 4.669 4.669 4.741 -0.072 RESID 115 (Q): C 173.696 173.696 172.993 0.703 RESID 115 (Q): CA 54.557 54.557 54.331 0.226 RESID 115 (Q): CB 32.073 32.073 33.373 -1.300 RESID 115 (Q): H 8.814 8.814 8.165 0.649 RESID 116 (A): N 129.789 129.789 123.681 6.108 RESID 116 (A): HA 5.316 5.316 5.292 0.024 RESID 116 (A): C 176.503 176.503 176.373 0.130 RESID 116 (A): CA 50.814 50.814 49.934 0.880 RESID 116 (A): CB 21.042 21.042 21.508 -0.466 RESID 116 (A): H 9.836 9.836 9.233 0.603 RESID 117 (E): N 122.780 122.780 123.054 -0.274 RESID 117 (E): HA 4.603 4.603 4.676 -0.073 RESID 117 (E): C 174.361 174.361 175.315 -0.954 RESID 117 (E): CA 54.320 54.320 54.570 -0.250 RESID 117 (E): CB 33.312 33.312 32.563 0.749 RESID 117 (E): H 9.252 9.252 8.580 0.672 RESID 118 (L): N 127.043 127.043 128.676 -1.633 RESID 118 (L): HA 4.307 4.307 4.341 -0.034 RESID 118 (L): C 176.338 176.338 176.549 -0.211 RESID 118 (L): CA 55.522 55.522 54.915 0.607 RESID 118 (L): CB 42.641 42.641 41.882 0.759 RESID 118 (L): H 8.765 8.765 8.819 -0.054 RESID 119 (I): N 128.101 128.101 127.338 0.763 RESID 119 (I): HA 4.096 4.096 3.856 0.240 RESID 119 (I): C 175.634 175.634 176.313 -0.679 RESID 119 (I): CA 62.403 62.403 63.338 -0.935 RESID 119 (I): CB 39.058 39.058 38.630 0.428 RESID 119 (I): H 9.244 9.244 8.646 0.598 RESID 120 (N): N 114.715 114.715 114.654 0.061 RESID 120 (N): HA 4.955 4.955 4.846 0.109 RESID 120 (N): C 172.326 172.326 172.634 -0.308 RESID 120 (N): CA 53.373 53.373 51.982 1.391 RESID 120 (N): CB 42.887 42.887 40.698 2.189 RESID 120 (N): H 7.989 7.989 7.903 0.086 RESID 121 (A): N 125.011 125.011 122.341 2.670 RESID 121 (A): HA 5.457 5.457 5.187 0.270 RESID 121 (A): C 175.068 175.068 175.610 -0.542 RESID 121 (A): CA 51.359 51.359 51.620 -0.261 RESID 121 (A): CB 22.409 22.409 21.154 1.255 RESID 121 (A): H 8.182 8.182 8.414 -0.232 RESID 122 (E): N 121.148 121.148 120.539 0.609 RESID 122 (E): HA 4.695 4.695 4.624 0.071 RESID 122 (E): C 173.666 173.666 173.918 -0.252 RESID 122 (E): CA 55.093 55.093 54.946 0.147 RESID 122 (E): CB 34.510 34.510 34.515 -0.005 RESID 122 (E): H 8.817 8.817 8.285 0.532 RESID 123 (A): N 124.441 124.441 123.129 1.312 RESID 123 (A): HA 5.527 5.527 5.410 0.117 RESID 123 (A): C 176.479 176.479 176.538 -0.059 RESID 123 (A): CA 51.131 51.131 50.771 0.360 RESID 123 (A): CB 22.851 22.851 21.888 0.963 RESID 123 (A): H 8.860 8.860 8.383 0.477 RESID 124 (R): N 120.892 120.892 119.893 0.999 RESID 124 (R): HA 4.823 4.823 4.747 0.076 RESID 124 (R): C 172.820 172.820 174.656 -1.836 RESID 124 (R): CA 54.772 54.772 54.295 0.477 RESID 124 (R): CB 33.270 33.270 33.931 -0.661 RESID 124 (R): H 9.209 9.209 8.870 0.339 RESID 125 (D): N 122.706 122.706 123.835 -1.129 RESID 125 (D): HA 5.239 5.239 5.446 -0.207 RESID 125 (D): C 176.097 176.097 175.568 0.529 RESID 125 (D): CA 52.944 52.944 53.463 -0.519 RESID 125 (D): CB 43.138 43.138 41.851 1.287 RESID 125 (D): H 8.633 8.633 8.660 -0.027 RESID 126 (E): N 126.120 126.120 123.309 2.811 RESID 126 (E): HA 4.705 4.705 4.682 0.023 RESID 126 (E): C 175.768 175.768 176.013 -0.245 RESID 126 (E): CA 55.017 55.017 55.404 -0.387 RESID 126 (E): CB 30.424 30.424 33.908 -3.484 RESID 126 (E): H 9.152 9.152 9.223 -0.071 RESID 127 (D): N 126.277 126.277 123.629 2.648 RESID 127 (D): HA 4.354 4.354 4.378 -0.024 RESID 127 (D): C 175.414 175.414 176.665 -1.251 RESID 127 (D): CA 55.390 55.390 54.666 0.724 RESID 127 (D): CB 40.242 40.242 40.445 -0.203 RESID 127 (D): H 9.067 9.067 9.019 0.048 RESID 128 (G): N 106.859 106.859 103.880 2.979 RESID 128 (G): C 173.761 173.761 173.908 -0.147 RESID 128 (G): CA 45.242 45.242 45.194 0.048 RESID 128 (G): H 9.008 9.008 8.230 0.778 RESID 129 (Q): N 123.033 123.033 120.524 2.509 RESID 129 (Q): HA 4.383 4.383 4.542 -0.159 RESID 129 (Q): C 173.901 173.901 174.278 -0.377 RESID 129 (Q): CA 53.936 53.936 53.914 0.022 RESID 129 (Q): CB 29.183 29.183 30.299 -1.116 RESID 129 (Q): H 7.825 7.825 8.250 -0.425 RESID 130 (V): N 128.263 128.263 126.134 2.129 RESID 130 (V): HA 4.872 4.872 4.758 0.114 RESID 130 (V): C 175.591 175.591 174.822 0.769 RESID 130 (V): CA 62.103 62.103 61.159 0.944 RESID 130 (V): CB 32.373 32.373 32.722 -0.349 RESID 130 (V): H 8.330 8.330 8.378 -0.048 RESID 131 (Y): N 126.702 126.702 124.752 1.950 RESID 131 (Y): HA 5.050 5.050 4.825 0.225 RESID 131 (Y): C 175.477 175.477 174.862 0.615 RESID 131 (Y): CA 56.423 56.423 56.297 0.126 RESID 131 (Y): CB 41.489 41.489 40.822 0.667 RESID 131 (Y): H 9.136 9.136 9.163 -0.027 RESID 132 (Y): N 121.626 121.626 123.973 -2.347 RESID 132 (Y): HA 5.830 5.830 5.116 0.714 RESID 132 (Y): C 175.368 175.368 175.632 -0.264 RESID 132 (Y): CA 54.068 54.068 55.993 -1.925 RESID 132 (Y): CB 39.317 39.317 40.232 -0.915 RESID 132 (Y): H 9.577 9.577 9.575 0.002 RESID 133 (T): N 120.018 120.018 121.114 -1.096 RESID 133 (T): HA 5.486 5.486 4.644 0.842 RESID 133 (T): C 174.327 174.327 172.773 1.554 RESID 133 (T): CA 61.648 61.648 62.375 -0.727 RESID 133 (T): CB 69.622 69.622 70.049 -0.427 RESID 133 (T): H 9.351 9.351 9.341 0.010 RESID 134 (L): N 127.249 127.249 128.340 -1.091 RESID 134 (L): HA 5.295 5.295 4.851 0.444 RESID 134 (L): C 174.347 174.347 174.342 0.005 RESID 134 (L): CA 52.628 52.628 53.590 -0.963 RESID 134 (L): CB 44.535 44.535 44.708 -0.173 RESID 134 (L): H 10.010 10.010 9.320 0.690 RESID 135 (E): N 124.969 124.969 127.741 -2.772 RESID 135 (E): HA 5.578 5.578 4.687 0.891 RESID 135 (E): C 175.635 175.635 174.990 0.645 RESID 135 (E): CA 54.139 54.139 54.976 -0.837 RESID 135 (E): CB 32.163 32.163 32.336 -0.173 RESID 135 (E): H 9.109 9.109 8.502 0.607 RESID 136 (Y): N 125.868 125.868 122.798 3.070 RESID 136 (Y): HA 5.275 5.275 5.540 -0.265 RESID 136 (Y): C 170.317 170.317 172.686 -2.369 RESID 136 (Y): CA 56.011 56.011 55.959 0.053 RESID 136 (Y): CB 42.516 42.516 42.093 0.423 RESID 136 (Y): H 8.973 8.973 8.475 0.498 RESID 137 (R): N 115.256 115.256 116.601 -1.345 RESID 137 (R): HA 5.077 5.077 4.317 0.760 RESID 137 (R): C 173.643 173.643 174.055 -0.412 RESID 137 (R): CA 53.123 53.123 54.336 -1.213 RESID 137 (R): CB 33.185 33.185 33.957 -0.772 RESID 137 (R): H 8.920 8.920 8.681 0.239 RESID 138 (V): N 119.767 119.767 120.732 -0.965 RESID 138 (V): HA 4.786 4.786 4.486 0.300 RESID 138 (V): C 174.355 174.355 174.853 -0.498 RESID 138 (V): CA 61.783 61.783 61.717 0.066 RESID 138 (V): CB 34.162 34.162 33.246 0.916 RESID 138 (V): H 8.430 8.430 8.542 -0.112 RESID 139 (L): N 129.915 129.915 124.967 4.948 RESID 139 (L): HA 5.085 5.085 5.112 -0.027 RESID 139 (L): C 176.376 176.376 174.670 1.706 RESID 139 (L): CA 54.659 54.659 54.492 0.167 RESID 139 (L): CB 44.122 44.122 45.830 -1.708 RESID 139 (L): H 9.333 9.333 8.638 0.695 RESID 140 (V): N 120.956 120.956 121.669 -0.713 RESID 140 (V): HA 4.375 4.375 4.454 -0.079 RESID 140 (V): C 177.264 177.264 177.367 -0.103 RESID 140 (V): CA 61.468 61.468 60.446 1.022 RESID 140 (V): CB 32.874 32.874 32.962 -0.088 RESID 140 (V): H 8.655 8.655 7.997 0.658 RESID 141 (G): N 119.059 119.059 118.621 0.438 RESID 141 (G): C 174.482 174.482 174.198 0.284 RESID 141 (G): CA 47.168 47.168 46.505 0.663 RESID 141 (G): H 8.940 8.940 8.317 0.623 RESID 142 (D): N 124.652 124.652 124.790 -0.138 RESID 142 (D): HA 4.634 4.634 4.847 -0.213 RESID 142 (D): C 175.588 175.588 175.260 0.328 RESID 142 (D): CA 54.390 54.390 53.776 0.614 RESID 142 (D): CB 41.264 41.264 40.982 0.282 RESID 142 (D): H 8.722 8.722 8.701 0.021 RESID 143 (N): N 118.203 118.203 119.072 -0.869 RESID 143 (N): HA 4.927 4.927 4.985 -0.058 RESID 143 (N): C 174.095 174.095 173.544 0.551 RESID 143 (N): CA 52.406 52.406 52.275 0.131 RESID 143 (N): CB 41.063 41.063 41.513 -0.450 RESID 143 (N): H 8.023 8.023 8.063 -0.040 RESID 144 (V): N 123.424 123.424 120.885 2.539 RESID 144 (V): HA 4.080 4.080 3.942 0.138 RESID 144 (V): C 175.767 175.767 175.770 -0.003 RESID 144 (V): CA 63.309 63.309 62.397 0.912 RESID 144 (V): H 8.857 8.857 8.453 0.404 RESID 145 (E): N 130.709 130.709 128.849 1.860 RESID 145 (E): HA 4.405 4.405 4.258 0.147 RESID 145 (E): C 176.522 176.522 176.214 0.308 RESID 145 (E): CA 57.964 57.964 58.314 -0.350 RESID 145 (E): CB 32.355 32.355 31.297 1.058 RESID 145 (E): H 9.487 9.487 9.025 0.462 RESID 146 (R): N 113.222 113.222 112.849 0.373 RESID 146 (R): HA 5.061 5.061 4.556 0.505 RESID 146 (R): C 172.055 172.055 173.785 -1.730 RESID 146 (R): CA 54.381 54.381 55.496 -1.115 RESID 146 (R): CB 32.991 32.991 31.234 1.757 RESID 146 (R): H 7.657 7.657 7.592 0.065 RESID 147 (H): N 125.158 125.158 117.628 7.530 RESID 147 (H): HA 4.632 4.632 4.478 0.154 RESID 147 (H): C 172.407 172.407 172.885 -0.478 RESID 147 (H): CA 54.196 54.196 56.178 -1.982 RESID 147 (H): CB 31.936 31.936 31.283 0.653 RESID 147 (H): H 9.295 9.295 8.537 0.758 RESID 148 (D): N 122.383 122.383 120.069 2.314 RESID 148 (D): HA 6.127 6.127 4.788 1.339 RESID 148 (D): C 174.350 174.350 172.925 1.425 RESID 148 (D): CA 51.947 51.947 52.587 -0.640 RESID 148 (D): CB 42.968 42.968 45.033 -2.065 RESID 148 (D): H 8.879 8.879 7.999 0.880 RESID 149 (L): N 121.444 121.444 123.440 -1.996 RESID 149 (L): HA 5.289 5.289 4.786 0.503 RESID 149 (L): C 174.289 174.289 173.856 0.433 RESID 149 (L): CA 53.858 53.858 53.301 0.557 RESID 149 (L): CB 47.868 47.868 46.507 1.361 RESID 149 (L): H 8.916 8.916 8.171 0.745 RESID 150 (A): N 128.498 128.498 128.526 -0.028 RESID 150 (A): HA 6.030 6.030 5.599 0.431 RESID 150 (A): C 176.044 176.044 175.820 0.224 RESID 150 (A): CA 49.401 49.401 50.393 -0.992 RESID 150 (A): CB 21.823 21.823 22.602 -0.778 RESID 150 (A): H 9.920 9.920 9.256 0.664 RESID 151 (S): N 116.937 116.937 118.596 -1.659 RESID 151 (S): HA 5.812 5.812 5.510 0.302 RESID 151 (S): C 173.367 173.367 173.377 -0.010 RESID 151 (S): CA 56.394 56.394 56.940 -0.546 RESID 151 (S): CB 65.448 65.448 65.727 -0.279 RESID 151 (S): H 9.360 9.360 8.852 0.508 RESID 152 (V): N 126.011 126.011 124.942 1.069 RESID 152 (V): HA 5.409 5.409 4.609 0.800 RESID 152 (V): C 175.735 175.735 174.856 0.879 RESID 152 (V): CA 60.163 60.163 61.089 -0.926 RESID 152 (V): CB 35.920 35.920 33.650 2.270 RESID 152 (V): H 9.558 9.558 9.163 0.395 RESID 153 (T): N 118.998 118.998 123.424 -4.426 RESID 153 (T): HA 4.723 4.723 4.794 -0.071 RESID 153 (T): C 171.746 171.746 173.319 -1.573 RESID 153 (T): CA 61.221 61.221 61.375 -0.154 RESID 153 (T): CB 69.300 69.300 72.427 -3.127 RESID 153 (T): H 8.960 8.960 9.194 -0.234 RESID 154 (T): N 109.883 109.883 116.557 -6.674 RESID 154 (T): HA 5.636 5.636 5.362 0.274 RESID 154 (T): C 173.904 173.904 173.909 -0.005 RESID 154 (T): CA 58.391 58.391 59.312 -0.921 RESID 154 (T): CB 71.387 71.387 70.346 1.041 RESID 154 (T): H 7.940 7.940 8.522 -0.582 RESID 155 (N): N 115.138 115.138 121.461 -6.323 RESID 155 (N): HA 4.906 4.906 4.755 0.151 RESID 155 (N): C 174.994 174.994 174.654 0.340 RESID 155 (N): CA 54.345 54.345 53.282 1.063 RESID 155 (N): CB 41.807 41.807 40.195 1.612 RESID 155 (N): H 8.938 8.938 8.559 0.379 RESID 156 (R): N 125.040 125.040 126.886 -1.846 RESID 156 (R): HA 3.957 3.957 3.988 -0.031 RESID 156 (R): C 175.870 175.870 175.676 0.194 RESID 156 (R): CA 57.124 57.124 56.923 0.201 RESID 156 (R): CB 27.659 27.659 29.296 -1.637 RESID 156 (R): H 9.364 9.364 8.885 0.479 RESID 157 (G): N 104.408 104.408 103.162 1.246 RESID 157 (G): C 173.563 173.563 173.967 -0.404 RESID 157 (G): CA 45.821 45.821 45.121 0.700 RESID 157 (G): H 8.862 8.862 8.589 0.273 RESID 158 (K): N 117.999 117.999 121.019 -3.020 RESID 158 (K): HA 4.960 4.960 4.823 0.137 RESID 158 (K): C 174.527 174.527 175.503 -0.976 RESID 158 (K): CA 53.722 53.722 55.062 -1.340 RESID 158 (K): CB 34.864 34.864 33.914 0.950 RESID 158 (K): H 7.718 7.718 7.553 0.165 RESID 159 (L): N 124.332 124.332 127.313 -2.981 RESID 159 (L): HA 4.630 4.630 4.456 0.174 RESID 159 (L): C 175.337 175.337 174.863 0.474 RESID 159 (L): CA 54.238 54.238 54.305 -0.067 RESID 159 (L): CB 43.872 43.872 43.159 0.713 RESID 159 (L): H 9.006 9.006 9.142 -0.136 RESID 160 (I): N 128.619 128.619 128.011 0.608 RESID 160 (I): HA 4.729 4.729 4.866 -0.137 RESID 160 (I): C 173.414 173.414 174.821 -1.407 RESID 160 (I): CA 61.233 61.233 60.325 0.908 RESID 160 (I): CB 40.184 40.184 40.987 -0.803 RESID 160 (I): H 9.129 9.129 8.958 0.171 RESID 161 (T): N 122.266 122.266 123.031 -0.765 RESID 161 (T): HA 4.797 4.797 5.264 -0.467 RESID 161 (T): C 171.903 171.903 173.244 -1.341 RESID 161 (T): CA 61.666 61.666 61.002 0.664 RESID 161 (T): CB 70.025 70.025 71.210 -1.185 RESID 161 (T): H 8.818 8.818 8.413 0.405 RESID 162 (F): N 130.742 130.742 126.504 4.238 RESID 162 (F): HA 4.790 4.790 4.653 0.137 RESID 162 (F): C 173.404 173.404 173.571 -0.167 RESID 162 (F): CA 55.220 55.220 56.688 -1.468 RESID 162 (F): CB 39.740 39.740 41.191 -1.451 RESID 162 (F): H 9.219 9.219 9.167 0.052 RESID 163 (D): N 127.154 127.154 127.887 -0.733 RESID 163 (D): HA 4.956 4.956 5.415 -0.459 RESID 163 (D): C 174.933 174.933 174.641 0.292 RESID 163 (D): CA 53.410 53.410 53.024 0.386 RESID 163 (D): CB 43.324 43.324 43.803 -0.479 RESID 163 (D): H 8.862 8.862 8.191 0.671 RESID 164 (L): N 131.658 131.658 126.781 4.877 RESID 164 (L): HA 4.595 4.595 4.713 -0.118 RESID 164 (L): C 174.511 174.511 175.412 -0.901 RESID 164 (L): CA 53.971 53.971 54.050 -0.079 RESID 164 (L): CB 43.097 43.097 45.015 -1.918 RESID 164 (L): H 8.938 8.938 8.888 0.050 RESID 165 (S): N 114.966 114.966 116.157 -1.191 RESID 165 (S): HA 5.186 5.186 5.100 0.086 RESID 165 (S): C 173.417 173.417 173.720 -0.303 RESID 165 (S): CA 56.600 56.600 57.271 -0.671 RESID 165 (S): CB 67.205 67.205 65.777 1.428 RESID 165 (S): H 8.995 8.995 8.514 0.481 RESID 166 (T): N 118.620 118.620 120.146 -1.526 RESID 166 (T): HA 5.144 5.144 4.744 0.400 RESID 166 (T): C 173.151 173.151 172.939 0.212 RESID 166 (T): CA 60.362 60.362 62.061 -1.699 RESID 166 (T): CB 69.214 69.214 73.216 -4.002 RESID 166 (T): H 8.614 8.614 7.977 0.637 RESID 167 (A): N 124.595 124.595 124.791 -0.196 RESID 167 (A): HA 4.605 4.605 4.367 0.238 RESID 167 (A): C 179.460 179.460 178.363 1.097 RESID 167 (A): CA 51.556 51.556 52.357 -0.801 RESID 167 (A): CB 20.258 20.258 19.783 0.475 RESID 167 (A): H 8.107 8.107 8.856 -0.749 RESID 168 (E): N 123.906 123.906 121.922 1.984 RESID 168 (E): HA 4.498 4.498 4.067 0.431 RESID 168 (E): C 178.587 178.587 178.077 0.510 RESID 168 (E): CA 58.946 58.946 59.337 -0.391 RESID 168 (E): CB 28.707 28.707 29.335 -0.628 RESID 168 (E): H 8.471 8.471 9.098 -0.627 RESID 169 (D): N 114.005 114.005 119.023 -5.018 RESID 169 (D): HA 4.483 4.483 4.478 0.005 RESID 169 (D): C 177.260 177.260 177.614 -0.354 RESID 169 (D): CA 55.918 55.918 56.536 -0.618 RESID 169 (D): CB 40.085 40.085 40.217 -0.132 RESID 169 (D): H 8.575 8.575 8.815 -0.240 RESID 170 (R): N 118.283 118.283 116.762 1.521 RESID 170 (R): HA 4.331 4.331 4.712 -0.381 RESID 170 (R): C 177.094 177.094 177.197 -0.103 RESID 170 (R): CA 55.836 55.836 55.472 0.364 RESID 170 (R): CB 31.984 31.984 31.602 0.382 RESID 170 (R): H 7.663 7.663 7.592 0.071 RESID 171 (W): N 122.336 122.336 123.556 -1.220 RESID 171 (W): HA 3.910 3.910 4.476 -0.566 RESID 171 (W): C 175.820 175.820 176.402 -0.582 RESID 171 (W): CA 60.876 60.876 61.908 -1.032 RESID 171 (W): CB 29.408 29.408 29.317 0.091 RESID 171 (W): H 7.689 7.689 7.934 -0.245 RESID 172 (D): N 114.179 114.179 117.073 -2.894 RESID 172 (D): HA 4.017 4.017 4.475 -0.458 RESID 172 (D): C 178.442 178.442 179.221 -0.779 RESID 172 (D): CA 57.503 57.503 57.295 0.207 RESID 172 (D): CB 40.164 40.164 40.954 -0.790 RESID 172 (D): H 8.690 8.690 8.470 0.220 RESID 173 (T): N 114.661 114.661 116.434 -1.773 RESID 173 (T): HA 3.990 3.990 4.094 -0.104 RESID 173 (T): C 175.985 175.985 175.791 0.194 RESID 173 (T): CA 65.585 65.585 65.506 0.079 RESID 173 (T): CB 69.076 69.076 69.223 -0.147 RESID 173 (T): H 7.635 7.635 7.722 -0.087 RESID 174 (V): N 113.687 113.687 113.342 0.345 RESID 174 (V): HA 4.277 4.277 4.319 -0.042 RESID 174 (V): C 176.185 176.185 174.854 1.331 RESID 174 (V): CA 61.444 61.444 59.849 1.595 RESID 174 (V): CB 33.153 33.153 30.040 3.113 RESID 174 (V): H 7.447 7.447 7.830 -0.383 RESID 175 (K): N 123.084 123.084 120.433 2.651 RESID 175 (K): HA 2.844 2.844 3.693 -0.849 RESID 175 (K): C 177.321 177.321 177.905 -0.584 RESID 175 (K): CA 60.219 60.219 59.663 0.555 RESID 175 (K): CB 30.195 30.195 31.538 -1.343 RESID 175 (K): H 7.548 7.548 7.251 0.297 RESID 176 (S): N 114.046 114.046 114.557 -0.511 RESID 176 (S): HA 3.820 3.820 4.178 -0.358 RESID 176 (S): C 176.927 176.927 176.173 0.754 RESID 176 (S): CA 61.600 61.600 60.387 1.213 RESID 176 (S): CB 62.048 62.048 62.611 -0.563 RESID 176 (S): H 8.161 8.161 7.929 0.232 RESID 177 (L): N 126.125 126.125 123.301 2.824 RESID 177 (L): HA 4.173 4.173 3.803 0.370 RESID 177 (L): C 178.403 178.403 177.761 0.642 RESID 177 (L): CA 57.702 57.702 57.776 -0.074 RESID 177 (L): CB 41.076 41.076 41.261 -0.185 RESID 177 (L): H 7.587 7.587 7.244 0.343 RESID 178 (F): N 119.582 119.582 117.259 2.323 RESID 178 (F): HA 4.282 4.282 4.051 0.231 RESID 178 (F): C 177.277 177.277 177.911 -0.634 RESID 178 (F): CA 58.710 58.710 61.481 -2.771 RESID 178 (F): CB 35.540 35.540 37.521 -1.981 RESID 178 (F): H 9.067 9.067 6.729 2.338 RESID 179 (D): N 120.599 120.599 119.401 1.198 RESID 179 (D): HA 4.340 4.340 4.467 -0.127 RESID 179 (D): C 179.216 179.216 178.776 0.440 RESID 179 (D): CA 57.902 57.902 57.279 0.623 RESID 179 (D): CB 40.957 40.957 40.482 0.475 RESID 179 (D): H 8.578 8.578 7.697 0.881 RESID 180 (T): N 118.300 118.300 116.916 1.384 RESID 180 (T): HA 3.849 3.849 4.094 -0.245 RESID 180 (T): C 176.875 176.875 177.107 -0.232 RESID 180 (T): CA 66.977 66.977 66.699 0.278 RESID 180 (T): CB 68.886 68.886 68.851 0.035 RESID 180 (T): H 7.771 7.771 8.514 -0.743 RESID 181 (V): N 123.234 123.234 120.893 2.341 RESID 181 (V): HA 3.594 3.594 3.823 -0.229 RESID 181 (V): C 180.016 180.016 177.780 2.236 RESID 181 (V): CA 66.756 66.756 66.098 0.658 RESID 181 (V): CB 31.712 31.712 31.176 0.536 RESID 181 (V): H 8.831 8.831 8.496 0.335 RESID 182 (A): N 124.654 124.654 122.245 2.409 RESID 182 (A): HA 4.262 4.262 4.301 -0.039 RESID 182 (A): C 180.510 180.510 179.861 0.649 RESID 182 (A): CA 56.459 56.459 55.312 1.147 RESID 182 (A): CB 17.563 17.563 18.501 -0.938 RESID 182 (A): H 9.662 9.662 8.816 0.846 RESID 183 (S): N 112.325 112.325 112.147 0.178 RESID 183 (S): HA 4.173 4.173 4.456 -0.283 RESID 183 (S): C 173.817 173.817 175.622 -1.805 RESID 183 (S): CA 61.155 61.155 60.456 0.699 RESID 183 (S): CB 63.140 63.140 63.133 0.007 RESID 183 (S): H 7.988 7.988 7.985 0.003 RESID 184 (S): N 117.332 117.332 116.068 1.264 RESID 184 (S): HA 4.356 4.356 4.370 -0.014 RESID 184 (S): C 174.163 174.163 175.619 -1.456 RESID 184 (S): CA 59.502 59.502 59.915 -0.413 RESID 184 (S): CB 63.416 63.416 63.579 -0.163 RESID 184 (S): H 7.766 7.766 7.781 -0.015 RESID 185 (F): N 124.827 124.827 122.379 2.448 RESID 185 (F): HA 5.163 5.163 4.632 0.531 RESID 185 (F): C 174.545 174.545 174.565 -0.020 RESID 185 (F): CA 57.502 57.502 57.805 -0.303 RESID 185 (F): CB 38.390 38.390 38.625 -0.235 RESID 185 (F): H 7.101 7.101 7.488 -0.387 RESID 186 (H): N 127.050 127.050 122.118 4.932 RESID 186 (H): HA 5.153 5.153 4.415 0.738 RESID 186 (H): C 172.836 172.836 173.277 -0.441 RESID 186 (H): CA 54.156 54.156 54.758 -0.602 RESID 186 (H): CB 32.003 32.003 33.950 -1.947 RESID 186 (H): H 8.645 8.645 8.904 -0.259 RESID 187 (V): N 114.268 114.268 118.462 -4.194 RESID 187 (V): HA 5.160 5.160 5.204 -0.044 RESID 187 (V): C 174.449 174.449 174.314 0.135 RESID 187 (V): CA 58.353 58.353 58.641 -0.288 RESID 187 (V): CB 33.409 33.409 34.597 -1.188 RESID 187 (V): H 7.466 7.466 7.481 -0.015 N HA C CA CB H RESID 21 (L): -0.035 0.151 0.104 -1.317 0.274 0.274 RESID 22 (G): 3.457 ----- 1.172 0.314 ----- 0.055 RESID 23 (S): 1.725 -0.232 0.781 0.632 -1.484 0.156 RESID 24 (C): -0.507 -0.000 -1.267 -0.348 -0.096 -0.246 RESID 25 (G): 0.674 ----- -0.346 0.571 ----- 0.461 RESID 26 (G): -1.508 ----- 0.485 0.583 ----- 0.188 RESID 27 (V): -3.053 -0.243 0.382 -0.160 -0.240 -0.211 RESID 28 (G): -3.263 ----- 0.740 0.377 ----- 0.119 RESID 29 (I): 0.099 -0.469 1.174 1.072 -1.992 -0.021 RESID 30 (A): -0.511 -0.209 0.340 0.584 -0.254 -0.099 RESID 31 (S): -1.968 0.049 1.361 -0.101 0.049 -0.380 RESID 32 (L): 0.670 0.275 0.506 -0.012 1.276 0.164 RESID 33 (Q): 0.048 -0.195 -1.136 -0.116 -0.687 0.636 RESID 34 (R): -0.132 0.255 1.234 0.752 0.716 -0.161 RESID 35 (Y): 3.970 -0.131 0.209 -0.265 0.059 0.899 RESID 36 (S): -2.106 -0.172 -0.263 -0.354 -1.161 -0.529 RESID 37 (D): 2.369 -0.331 -0.570 -0.404 -1.350 0.155 RESID 38 (T): 0.089 0.258 0.027 -0.771 -0.275 -0.076 RESID 39 (K): 3.793 0.162 0.687 -0.447 -0.793 0.332 RESID 40 (D): 3.202 0.264 -0.570 0.548 0.906 0.381 RESID 41 (G): 0.569 ----- -0.946 1.670 ----- -0.733 RESID 42 (Y): -4.165 -0.511 0.039 1.342 0.297 -0.349 RESID 43 (E): -3.047 0.311 -1.061 -0.731 -0.371 -0.093 RESID 44 (F): -3.630 -0.240 -0.287 -0.105 -1.259 0.070 RESID 45 (L): -2.078 0.345 -1.860 -1.062 1.265 0.418 RESID 46 (Y): -6.365 0.132 -0.855 0.098 -0.218 0.247 RESID 47 (P): ----- -0.096 -0.089 1.197 -1.149 ----- RESID 48 (N): 0.564 -0.006 -0.037 1.757 0.744 0.254 RESID 49 (G): 5.397 ----- 0.521 0.141 ----- 0.037 RESID 50 (W): 1.260 0.105 -1.026 0.771 -0.052 0.325 RESID 51 (I): -2.427 0.116 0.671 -0.591 0.838 0.637 RESID 52 (G): 0.969 ----- 0.061 1.266 ----- 0.440 RESID 53 (V): 2.110 -0.355 0.120 0.540 -0.930 -0.463 RESID 54 (D): 0.489 -0.149 0.769 -0.090 -0.740 -0.039 RESID 55 (V): 2.431 -0.209 1.840 0.443 -0.856 -0.055 RESID 56 (K): 3.038 -0.082 0.013 0.916 -0.584 0.502 RESID 57 (G): -0.799 ----- 0.222 0.592 ----- -0.365 RESID 58 (A): 0.194 -0.047 0.496 1.063 -0.185 0.255 RESID 59 (S): -1.019 0.379 -1.071 -1.596 0.498 -0.136 RESID 60 (P): ----- 0.213 -0.231 -0.045 -0.216 ----- RESID 61 (G): 1.024 ----- -0.119 0.678 ----- 0.116 RESID 62 (V): -2.687 0.494 0.428 -1.317 0.707 -0.313 RESID 63 (D): 0.405 -0.050 0.450 0.353 1.188 0.980 RESID 64 (V): -2.875 0.020 -0.943 0.616 1.190 -0.189 RESID 65 (V): 1.065 0.691 1.439 0.027 1.616 0.289 RESID 66 (F): -2.367 0.644 0.149 -0.373 2.059 -0.798 RESID 67 (R): -5.478 -0.012 -0.645 -0.363 1.110 0.475 RESID 68 (D): -5.079 -0.045 1.118 0.902 1.610 -0.870 RESID 69 (L): -1.936 -0.071 -0.132 0.065 0.711 0.353 RESID 70 (I): 1.794 0.136 0.864 -1.734 0.444 0.279 RESID 71 (E): 4.451 -0.134 0.488 -0.735 -1.926 0.898 RESID 72 (R): -2.186 -0.018 -0.534 -0.686 -0.537 -0.438 RESID 73 (D): -0.406 0.108 -1.895 -0.903 0.948 0.072 RESID 74 (E): 4.492 0.858 -0.951 0.674 1.656 -0.213 RESID 75 (N): -2.267 -0.013 -1.161 0.254 0.831 0.544 RESID 76 (L): -6.635 0.301 -0.081 -0.664 0.328 0.899 RESID 77 (S): -6.362 0.634 -0.098 -1.062 1.018 -0.341 RESID 78 (V): -1.014 0.566 0.372 0.084 -0.954 -0.288 RESID 79 (I): 1.087 0.094 0.924 -0.234 1.752 1.313 RESID 80 (I): 2.630 -0.113 0.808 0.336 -0.752 0.966 RESID 81 (S): 1.831 0.150 0.517 -0.264 0.099 0.050 RESID 82 (E): -0.821 -0.249 -0.069 2.213 -0.326 0.216 RESID 83 (I): -0.865 -0.051 -0.891 0.764 1.601 0.368 RESID 84 (P): ----- -0.036 0.758 0.670 -0.471 ----- RESID 85 (S): -1.262 -0.038 -0.952 -0.097 0.217 -0.087 RESID 86 (D): -0.071 -0.014 -0.209 -1.297 -0.946 0.172 RESID 87 (K): 1.681 0.057 0.812 -0.399 -1.878 0.175 RESID 88 (T): -1.062 0.001 -0.506 1.336 -0.250 0.396 RESID 89 (L): -0.036 -0.016 -0.309 -0.636 0.779 -0.922 RESID 90 (T): -3.954 0.157 0.905 -1.500 0.377 -0.142 RESID 91 (D): 0.134 0.071 -0.966 -0.096 1.017 -0.339 RESID 92 (L): 0.346 0.166 -0.368 -1.105 -1.471 -0.061 RESID 93 (G): 3.363 ----- 1.806 -0.675 ----- 0.357 RESID 94 (T): 1.920 -0.358 -1.585 1.605 -0.734 0.646 RESID 95 (A): -0.672 -0.677 -0.453 0.250 -0.991 -0.103 RESID 96 (T): -4.894 -0.470 -1.308 0.013 -0.211 0.029 RESID 97 (D): 0.393 -0.208 1.051 0.732 -0.335 -0.634 RESID 98 (V): 2.170 -0.217 0.617 0.034 -0.196 -0.396 RESID 99 (G): 0.698 ----- -0.910 1.651 ----- 0.740 RESID 100 (Y): -0.286 0.135 0.757 -0.327 -1.090 0.675 RESID 101 (R): 2.228 0.108 0.219 -0.189 -0.510 0.070 RESID 102 (F): -0.736 0.170 0.424 -0.917 -0.823 -0.238 RESID 103 (M): 0.362 0.141 -0.240 -0.096 2.422 0.378 RESID 104 (K): -1.626 0.090 -0.997 -0.676 -0.660 -0.102 RESID 105 (T): -2.166 0.055 0.156 -0.490 0.216 -0.350 RESID 106 (V): 2.161 -0.025 1.163 0.169 0.228 0.185 RESID 107 (N): 1.638 0.241 1.796 -0.004 -0.413 0.246 RESID 108 (D): 1.297 0.204 0.440 -0.727 -0.622 0.374 RESID 109 (A): 0.971 0.123 -0.529 -1.299 -0.260 0.062 RESID 110 (S): 0.509 -0.076 -0.909 0.840 0.639 -0.087 RESID 111 (Q): -2.799 0.343 -1.081 -3.075 0.269 0.037 RESID 112 (G): 1.248 ----- -0.837 -0.827 ----- -0.036 RESID 113 (D): 0.066 -0.059 -0.410 0.143 -1.597 0.554 RESID 114 (R): -3.051 0.741 1.527 -1.161 0.958 -0.322 RESID 115 (Q): 0.505 -0.072 0.703 0.226 -1.300 0.649 RESID 116 (A): 6.108 0.024 0.130 0.880 -0.466 0.603 RESID 117 (E): -0.274 -0.073 -0.954 -0.250 0.749 0.672 RESID 118 (L): -1.633 -0.034 -0.211 0.607 0.759 -0.054 RESID 119 (I): 0.763 0.240 -0.679 -0.935 0.428 0.598 RESID 120 (N): 0.061 0.109 -0.308 1.391 2.189 0.086 RESID 121 (A): 2.670 0.270 -0.542 -0.261 1.255 -0.232 RESID 122 (E): 0.609 0.071 -0.252 0.147 -0.005 0.532 RESID 123 (A): 1.312 0.117 -0.059 0.360 0.963 0.477 RESID 124 (R): 0.999 0.076 -1.836 0.477 -0.661 0.339 RESID 125 (D): -1.129 -0.207 0.529 -0.519 1.287 -0.027 RESID 126 (E): 2.811 0.023 -0.245 -0.387 -3.484 -0.071 RESID 127 (D): 2.648 -0.024 -1.251 0.724 -0.203 0.048 RESID 128 (G): 2.979 ----- -0.147 0.048 ----- 0.778 RESID 129 (Q): 2.509 -0.159 -0.377 0.022 -1.116 -0.425 RESID 130 (V): 2.129 0.114 0.769 0.944 -0.349 -0.048 RESID 131 (Y): 1.950 0.225 0.615 0.126 0.667 -0.027 RESID 132 (Y): -2.347 0.714 -0.264 -1.925 -0.915 0.002 RESID 133 (T): -1.096 0.842 1.554 -0.727 -0.427 0.010 RESID 134 (L): -1.091 0.444 0.005 -0.963 -0.173 0.690 RESID 135 (E): -2.772 0.891 0.645 -0.837 -0.173 0.607 RESID 136 (Y): 3.070 -0.265 -2.369 0.053 0.423 0.498 RESID 137 (R): -1.345 0.760 -0.412 -1.213 -0.772 0.239 RESID 138 (V): -0.965 0.300 -0.498 0.066 0.916 -0.112 RESID 139 (L): 4.948 -0.027 1.706 0.167 -1.708 0.695 RESID 140 (V): -0.713 -0.079 -0.103 1.022 -0.088 0.658 RESID 141 (G): 0.438 ----- 0.284 0.663 ----- 0.623 RESID 142 (D): -0.138 -0.213 0.328 0.614 0.282 0.021 RESID 143 (N): -0.869 -0.058 0.551 0.131 -0.450 -0.040 RESID 144 (V): 2.539 0.138 -0.003 0.912 ----- 0.404 RESID 145 (E): 1.860 0.147 0.308 -0.350 1.058 0.462 RESID 146 (R): 0.373 0.505 -1.730 -1.115 1.757 0.065 RESID 147 (H): 7.530 0.154 -0.478 -1.982 0.653 0.758 RESID 148 (D): 2.314 1.339 1.425 -0.640 -2.065 0.880 RESID 149 (L): -1.996 0.503 0.433 0.557 1.361 0.745 RESID 150 (A): -0.028 0.431 0.224 -0.992 -0.778 0.664 RESID 151 (S): -1.659 0.302 -0.010 -0.546 -0.279 0.508 RESID 152 (V): 1.069 0.800 0.879 -0.926 2.270 0.395 RESID 153 (T): -4.426 -0.071 -1.573 -0.154 -3.127 -0.234 RESID 154 (T): -6.674 0.274 -0.005 -0.921 1.041 -0.582 RESID 155 (N): -6.323 0.151 0.340 1.063 1.612 0.379 RESID 156 (R): -1.846 -0.031 0.194 0.201 -1.637 0.479 RESID 157 (G): 1.246 ----- -0.404 0.700 ----- 0.273 RESID 158 (K): -3.020 0.137 -0.976 -1.340 0.950 0.165 RESID 159 (L): -2.981 0.174 0.474 -0.067 0.713 -0.136 RESID 160 (I): 0.608 -0.137 -1.407 0.908 -0.803 0.171 RESID 161 (T): -0.765 -0.467 -1.341 0.664 -1.185 0.405 RESID 162 (F): 4.238 0.137 -0.167 -1.468 -1.451 0.052 RESID 163 (D): -0.733 -0.459 0.292 0.386 -0.479 0.671 RESID 164 (L): 4.877 -0.118 -0.901 -0.079 -1.918 0.050 RESID 165 (S): -1.191 0.086 -0.303 -0.671 1.428 0.481 RESID 166 (T): -1.526 0.400 0.212 -1.699 -4.002 0.637 RESID 167 (A): -0.196 0.238 1.097 -0.801 0.475 -0.749 RESID 168 (E): 1.984 0.431 0.510 -0.391 -0.628 -0.627 RESID 169 (D): -5.018 0.005 -0.354 -0.618 -0.132 -0.240 RESID 170 (R): 1.521 -0.381 -0.103 0.364 0.382 0.071 RESID 171 (W): -1.220 -0.566 -0.582 -1.032 0.091 -0.245 RESID 172 (D): -2.894 -0.458 -0.779 0.207 -0.790 0.220 RESID 173 (T): -1.773 -0.104 0.194 0.079 -0.147 -0.087 RESID 174 (V): 0.345 -0.042 1.331 1.595 3.113 -0.383 RESID 175 (K): 2.651 -0.849 -0.584 0.555 -1.343 0.297 RESID 176 (S): -0.511 -0.358 0.754 1.213 -0.563 0.232 RESID 177 (L): 2.824 0.370 0.642 -0.074 -0.185 0.343 RESID 178 (F): 2.323 0.231 -0.634 -2.771 -1.981 2.338 RESID 179 (D): 1.198 -0.127 0.440 0.623 0.475 0.881 RESID 180 (T): 1.384 -0.245 -0.232 0.278 0.035 -0.743 RESID 181 (V): 2.341 -0.229 2.236 0.658 0.536 0.335 RESID 182 (A): 2.409 -0.039 0.649 1.147 -0.938 0.846 RESID 183 (S): 0.178 -0.283 -1.805 0.699 0.007 0.003 RESID 184 (S): 1.264 -0.014 -1.456 -0.413 -0.163 -0.015 RESID 185 (F): 2.448 0.531 -0.020 -0.303 -0.235 -0.387 RESID 186 (H): 4.932 0.738 -0.441 -0.602 -1.947 -0.259 RESID 187 (V): -4.194 -0.044 0.135 -0.288 -1.188 -0.015 DATA CS_STAT_INFO N RMS: 2.599 ppm Count: 164 Average Difference: -0.027 +/- 2.607 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 183 Average Difference: -0.082 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 0.849 ppm Count: 168 Average Difference: 0.025 +/- 0.851 ppm DATA CS_STAT_INFO CA RMS: 0.868 ppm Count: 168 Average Difference: 0.041 +/- 0.870 ppm DATA CS_STAT_INFO CB RMS: 1.131 ppm Count: 152 Average Difference: 0.085 +/- 1.132 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 164 Average Difference: -0.158 +/- 0.453 ppm