For BMRB entry 19760: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 21 (A): N 127.789 127.789 131.468 -3.679 RESID 21 (A): HA 4.324 4.324 4.549 -0.225 RESID 21 (A): C 177.168 177.168 177.209 -0.041 RESID 21 (A): CA 53.291 53.291 51.674 1.617 RESID 21 (A): CB 20.155 20.155 17.800 2.354 RESID 21 (A): H 8.335 8.335 8.711 -0.376 RESID 22 (A): N 123.346 123.346 125.541 -2.195 RESID 22 (A): HA 4.288 4.288 4.413 -0.125 RESID 22 (A): C 177.313 177.313 176.540 0.773 RESID 22 (A): CA 53.111 53.111 51.782 1.329 RESID 22 (A): CB 20.474 20.474 17.806 2.668 RESID 22 (A): H 8.067 8.067 8.058 0.009 RESID 23 (A): N 123.325 123.325 124.601 -1.276 RESID 23 (A): HA 4.290 4.290 4.636 -0.346 RESID 23 (A): C 177.255 177.255 177.020 0.235 RESID 23 (A): CA 53.157 53.157 51.631 1.526 RESID 23 (A): CB 20.565 20.565 18.380 2.185 RESID 23 (A): H 8.222 8.222 7.594 0.628 RESID 24 (V): N 119.719 119.719 121.361 -1.642 RESID 24 (V): HA 3.979 3.979 3.836 0.143 RESID 24 (V): C 175.486 175.486 176.219 -0.733 RESID 24 (V): CA 63.610 63.610 63.482 0.128 RESID 24 (V): CB 33.682 33.682 32.262 1.420 RESID 24 (V): H 8.024 8.024 8.271 -0.247 RESID 25 (V): N 124.681 124.681 114.454 10.227 RESID 25 (V): HA 4.105 4.105 4.400 -0.295 RESID 25 (V): C 176.474 176.474 175.397 1.077 RESID 25 (V): CA 62.955 62.955 61.261 1.694 RESID 25 (V): CB 33.800 33.800 33.351 0.449 RESID 25 (V): H 8.163 8.163 7.354 0.809 RESID 26 (G): N 114.084 114.084 111.895 2.189 RESID 26 (G): C 173.504 173.504 174.115 -0.611 RESID 26 (G): CA 45.708 45.708 45.529 0.179 RESID 26 (G): H 8.708 8.708 8.360 0.348 RESID 27 (T): N 112.911 112.911 115.891 -2.980 RESID 27 (T): HA 4.278 4.278 4.482 -0.204 RESID 27 (T): C 174.608 174.608 174.814 -0.206 RESID 27 (T): CA 62.387 62.387 61.191 1.196 RESID 27 (T): CB 71.565 71.565 69.380 2.185 RESID 27 (T): H 8.144 8.144 7.703 0.441 RESID 28 (A): N 126.827 126.827 127.903 -1.076 RESID 28 (A): HA 4.361 4.361 4.040 0.321 RESID 28 (A): C 177.378 177.378 177.030 0.348 RESID 28 (A): CA 53.301 53.301 52.522 0.779 RESID 28 (A): CB 20.067 20.067 17.655 2.412 RESID 28 (A): H 8.565 8.565 8.561 0.004 RESID 29 (A): N 124.929 124.929 122.856 2.073 RESID 29 (A): HA 4.358 4.358 4.228 0.130 RESID 29 (A): C 177.686 177.686 177.379 0.307 RESID 29 (A): CA 53.347 53.347 51.545 1.802 RESID 29 (A): CB 20.121 20.121 19.738 0.383 RESID 29 (A): H 8.561 8.561 8.089 0.472 RESID 30 (V): N 119.449 119.449 120.234 -0.785 RESID 30 (V): HA 4.031 4.031 4.157 -0.126 RESID 30 (V): C 176.732 176.732 176.064 0.668 RESID 30 (V): CA 63.739 63.739 62.615 1.124 RESID 30 (V): CB 33.525 33.525 31.462 2.063 RESID 30 (V): H 8.199 8.199 8.357 -0.158 RESID 31 (G): N 113.570 113.570 116.933 -3.363 RESID 31 (G): C 173.927 173.927 174.012 -0.085 RESID 31 (G): CA 45.737 45.737 44.360 1.377 RESID 31 (G): H 8.408 8.408 8.590 -0.182 RESID 32 (T): N 115.558 115.558 117.891 -2.333 RESID 32 (T): HA 4.390 4.390 4.161 0.229 RESID 32 (T): C 174.286 174.286 174.999 -0.713 RESID 32 (T): CA 62.866 62.866 62.964 -0.098 RESID 32 (T): CB 71.394 71.394 69.238 2.156 RESID 32 (T): H 8.159 8.159 8.115 0.044 RESID 33 (K): N 125.475 125.475 127.534 -2.059 RESID 33 (K): HA 4.385 4.385 4.463 -0.078 RESID 33 (K): C 176.047 176.047 175.774 0.273 RESID 33 (K): CA 57.307 57.307 55.733 1.575 RESID 33 (K): CB 34.152 34.152 33.568 0.584 RESID 33 (K): H 8.566 8.566 8.394 0.172 RESID 34 (A): N 125.792 125.792 125.601 0.191 RESID 34 (A): HA 4.292 4.292 4.507 -0.215 RESID 34 (A): C 177.258 177.258 176.843 0.415 RESID 34 (A): CA 53.174 53.174 52.056 1.118 RESID 34 (A): CB 20.591 20.591 19.872 0.720 RESID 34 (A): H 8.192 8.192 8.488 -0.296 RESID 35 (A): N 123.435 123.435 123.472 -0.037 RESID 35 (A): HA 4.361 4.361 4.665 -0.304 RESID 35 (A): C 177.752 177.752 176.333 1.419 RESID 35 (A): CA 53.530 53.530 51.664 1.865 RESID 35 (A): CB 20.117 20.117 20.140 -0.023 RESID 35 (A): H 8.331 8.331 8.257 0.074 RESID 36 (T): N 113.087 113.087 115.220 -2.133 RESID 36 (T): HA 4.276 4.276 4.455 -0.179 RESID 36 (T): C 174.021 174.021 173.408 0.613 RESID 36 (T): CA 62.599 62.599 61.942 0.657 RESID 36 (T): CB 70.801 70.801 70.112 0.689 RESID 36 (T): H 8.011 8.011 8.116 -0.105 RESID 37 (D): N 124.568 124.568 127.111 -2.543 RESID 37 (D): HA 4.897 4.897 4.731 0.166 RESID 37 (D): CA 52.826 52.826 52.941 -0.115 RESID 37 (D): CB 42.509 42.509 41.960 0.549 RESID 37 (D): H 8.385 8.385 8.516 -0.131 RESID 38 (P): HA 4.406 4.406 4.330 0.076 RESID 38 (P): C 177.563 177.563 176.736 0.827 RESID 38 (P): CA 64.966 64.966 63.712 1.254 RESID 38 (P): CB 33.137 33.137 32.270 0.867 RESID 39 (R): N 118.650 118.650 119.316 -0.666 RESID 39 (R): HA 4.253 4.253 4.541 -0.288 RESID 39 (R): C 177.031 177.031 175.575 1.456 RESID 39 (R): CA 57.624 57.624 55.802 1.822 RESID 39 (R): CB 31.158 31.158 31.391 -0.233 RESID 39 (R): H 8.447 8.447 8.282 0.165 RESID 40 (S): N 115.525 115.525 118.676 -3.151 RESID 40 (S): HA 4.449 4.449 4.317 0.132 RESID 40 (S): C 174.646 174.646 175.018 -0.372 RESID 40 (S): CA 59.384 59.384 59.965 -0.581 RESID 40 (S): CB 64.705 64.705 63.525 1.180 RESID 40 (S): H 8.069 8.069 8.658 -0.589 RESID 41 (V): N 121.035 121.035 117.350 3.685 RESID 41 (V): HA 4.135 4.135 4.413 -0.278 RESID 41 (V): C 176.664 176.664 174.826 1.838 RESID 41 (V): CA 63.497 63.497 60.683 2.814 RESID 41 (V): CB 33.529 33.529 34.474 -0.945 RESID 41 (V): H 7.945 7.945 7.321 0.624 RESID 42 (G): N 111.918 111.918 110.428 1.490 RESID 42 (G): C 174.263 174.263 174.652 -0.389 RESID 42 (G): CA 46.257 46.257 45.457 0.800 RESID 42 (G): H 8.417 8.417 8.592 -0.175 RESID 43 (T): N 114.612 114.612 117.871 -3.259 RESID 43 (T): HA 4.276 4.276 4.358 -0.082 RESID 43 (T): C 174.296 174.296 173.323 0.973 RESID 43 (T): CA 62.747 62.747 62.106 0.641 RESID 43 (T): CB 70.787 70.787 69.142 1.645 RESID 43 (T): H 8.022 8.022 7.932 0.090 RESID 44 (Q): N 123.904 123.904 128.262 -4.358 RESID 44 (Q): HA 4.363 4.363 4.620 -0.257 RESID 44 (Q): C 175.572 175.572 174.088 1.484 RESID 44 (Q): CA 56.331 56.331 54.916 1.415 RESID 44 (Q): CB 30.324 30.324 29.437 0.887 RESID 44 (Q): H 8.449 8.449 8.728 -0.279 RESID 45 (V): N 123.584 123.584 119.533 4.051 RESID 45 (V): HA 4.157 4.157 4.504 -0.347 RESID 45 (V): C 175.015 175.015 174.975 0.040 RESID 45 (V): CA 62.374 62.374 60.537 1.837 RESID 45 (V): CB 34.335 34.335 33.359 0.976 RESID 45 (V): H 8.436 8.436 8.196 0.240 RESID 46 (D): N 125.417 125.417 125.422 -0.005 RESID 46 (D): HA 4.472 4.472 4.806 -0.334 RESID 46 (D): C 175.617 175.617 175.818 -0.201 RESID 46 (D): CA 55.283 55.283 53.221 2.062 RESID 46 (D): CB 42.855 42.855 43.764 -0.909 RESID 46 (D): H 8.319 8.319 8.014 0.305 RESID 47 (D): N 122.000 122.000 125.682 -3.682 RESID 47 (D): HA 4.237 4.237 4.395 -0.158 RESID 47 (D): C 177.746 177.746 178.378 -0.632 RESID 47 (D): CA 58.855 58.855 57.653 1.202 RESID 47 (D): CB 41.971 41.971 40.792 1.179 RESID 47 (D): H 8.461 8.461 8.685 -0.224 RESID 48 (G): N 106.617 106.617 107.172 -0.555 RESID 48 (G): C 176.805 176.805 176.061 0.744 RESID 48 (G): CA 48.034 48.034 47.063 0.971 RESID 48 (G): H 8.474 8.474 8.272 0.202 RESID 49 (T): N 119.992 119.992 120.112 -0.120 RESID 49 (T): HA 3.901 3.901 3.941 -0.040 RESID 49 (T): C 176.215 176.215 176.514 -0.299 RESID 49 (T): CA 67.179 67.179 67.715 -0.535 RESID 49 (T): CB 68.770 68.770 68.717 0.053 RESID 49 (T): H 7.923 7.923 8.721 -0.798 RESID 50 (L): N 123.588 123.588 122.043 1.545 RESID 50 (L): HA 3.935 3.935 3.928 0.007 RESID 50 (L): C 178.218 178.218 178.654 -0.436 RESID 50 (L): CA 59.300 59.300 58.564 0.736 RESID 50 (L): CB 41.767 41.767 41.814 -0.047 RESID 50 (L): H 8.344 8.344 8.399 -0.055 RESID 51 (E): N 117.872 117.872 119.388 -1.516 RESID 51 (E): HA 3.559 3.559 3.861 -0.302 RESID 51 (E): C 178.893 178.893 179.028 -0.135 RESID 51 (E): CA 61.399 61.399 59.759 1.640 RESID 51 (E): CB 29.881 29.881 29.782 0.099 RESID 51 (E): H 8.308 8.308 7.935 0.373 RESID 52 (V): N 119.174 119.174 118.798 0.376 RESID 52 (V): HA 3.750 3.750 3.705 0.045 RESID 52 (V): C 179.479 179.479 177.948 1.531 RESID 52 (V): CA 67.576 67.576 66.752 0.823 RESID 52 (V): CB 32.675 32.675 31.325 1.350 RESID 52 (V): H 7.759 7.759 8.525 -0.766 RESID 53 (R): N 121.213 121.213 120.493 0.720 RESID 53 (R): HA 4.084 4.084 4.080 0.004 RESID 53 (R): C 180.414 180.414 178.661 1.753 RESID 53 (R): CA 60.850 60.850 59.597 1.253 RESID 53 (R): CB 32.440 32.440 29.798 2.642 RESID 53 (R): H 8.619 8.619 8.449 0.170 RESID 54 (V): N 120.336 120.336 116.627 3.709 RESID 54 (V): HA 3.720 3.720 3.851 -0.131 RESID 54 (V): C 177.448 177.448 177.342 0.106 RESID 54 (V): CA 67.747 67.747 64.534 3.213 RESID 54 (V): CB 32.504 32.504 31.244 1.260 RESID 54 (V): H 8.789 8.789 8.083 0.706 RESID 55 (N): N 118.616 118.616 120.645 -2.029 RESID 55 (N): HA 4.343 4.343 4.397 -0.054 RESID 55 (N): C 178.677 178.677 177.596 1.081 RESID 55 (N): CA 58.322 58.322 56.943 1.379 RESID 55 (N): CB 39.679 39.679 38.255 1.424 RESID 55 (N): H 8.691 8.691 8.224 0.467 RESID 56 (S): N 115.419 115.419 116.546 -1.127 RESID 56 (S): HA 4.159 4.159 4.167 -0.008 RESID 56 (S): C 176.564 176.564 176.417 0.147 RESID 56 (S): CA 62.591 62.591 61.981 0.610 RESID 56 (S): CB 63.682 63.682 62.924 0.758 RESID 56 (S): H 8.744 8.744 8.575 0.169 RESID 57 (A): N 124.318 124.318 124.015 0.303 RESID 57 (A): HA 4.107 4.107 4.142 -0.035 RESID 57 (A): C 180.741 180.741 179.409 1.332 RESID 57 (A): CA 56.307 56.307 54.802 1.505 RESID 57 (A): CB 19.296 19.296 18.393 0.903 RESID 57 (A): H 7.638 7.638 7.776 -0.138 RESID 58 (L): N 118.543 118.543 118.577 -0.034 RESID 58 (L): HA 3.974 3.974 4.004 -0.030 RESID 58 (L): C 178.656 178.656 179.100 -0.444 RESID 58 (L): CA 59.108 59.108 57.833 1.276 RESID 58 (L): CB 42.838 42.838 42.047 0.791 RESID 58 (L): H 8.392 8.392 8.387 0.005 RESID 59 (S): N 110.851 110.851 112.000 -1.149 RESID 59 (S): HA 4.122 4.122 4.192 -0.070 RESID 59 (S): C 174.223 174.223 175.252 -1.029 RESID 59 (S): CA 61.658 61.658 60.836 0.822 RESID 59 (S): CB 64.420 64.420 63.199 1.221 RESID 59 (S): H 7.832 7.832 8.106 -0.274 RESID 60 (K): N 118.073 118.073 120.236 -2.163 RESID 60 (K): HA 4.157 4.157 4.189 -0.032 RESID 60 (K): C 176.340 176.340 176.730 -0.390 RESID 60 (K): CA 57.565 57.565 57.711 -0.145 RESID 60 (K): CB 33.415 33.415 32.888 0.527 RESID 60 (K): H 7.073 7.073 7.372 -0.299 RESID 61 (D): N 121.471 121.471 120.212 1.259 RESID 61 (D): HA 4.697 4.697 4.587 0.110 RESID 61 (D): C 174.671 174.671 176.458 -1.787 RESID 61 (D): CA 54.534 54.534 55.050 -0.516 RESID 61 (D): CB 43.767 43.767 41.843 1.924 RESID 61 (D): H 7.517 7.517 7.830 -0.313 RESID 62 (E): N 125.751 125.751 127.967 -2.216 RESID 62 (E): HA 3.910 3.910 3.961 -0.051 RESID 62 (E): C 178.138 178.138 177.619 0.519 RESID 62 (E): CA 60.448 60.448 59.124 1.324 RESID 62 (E): CB 30.782 30.782 29.934 0.848 RESID 62 (E): H 8.682 8.682 8.832 -0.150 RESID 63 (Q): N 117.838 117.838 116.364 1.474 RESID 63 (Q): HA 4.121 4.121 4.122 -0.001 RESID 63 (Q): C 178.380 178.380 178.376 0.004 RESID 63 (Q): CA 60.271 60.271 58.081 2.189 RESID 63 (Q): CB 29.815 29.815 28.352 1.463 RESID 63 (Q): H 8.064 8.064 7.865 0.199 RESID 64 (I): N 121.112 121.112 120.801 0.311 RESID 64 (I): HA 3.428 3.428 3.763 -0.335 RESID 64 (I): C 177.601 177.601 176.434 1.167 RESID 64 (I): CA 67.211 67.211 64.728 2.482 RESID 64 (I): CB 38.348 38.348 38.211 0.137 RESID 64 (I): H 8.421 8.421 8.098 0.323 RESID 65 (K): N 116.289 116.289 114.178 2.111 RESID 65 (K): HA 4.088 4.088 4.626 -0.538 RESID 65 (K): C 178.269 178.269 176.691 1.578 RESID 65 (K): CA 59.040 59.040 56.317 2.723 RESID 65 (K): CB 33.345 33.345 32.258 1.087 RESID 65 (K): H 8.016 8.016 7.648 0.368 RESID 66 (K): N 115.520 115.520 120.913 -5.393 RESID 66 (K): HA 4.324 4.324 4.246 0.078 RESID 66 (K): C 178.543 178.543 177.603 0.940 RESID 66 (K): CA 59.184 59.184 58.400 0.784 RESID 66 (K): CB 35.252 35.252 33.550 1.702 RESID 66 (K): H 7.764 7.764 7.557 0.207 RESID 67 (E): N 115.048 115.048 115.635 -0.587 RESID 67 (E): HA 4.459 4.459 4.433 0.026 RESID 67 (E): C 175.334 175.334 175.159 0.175 RESID 67 (E): CA 58.002 58.002 55.918 2.084 RESID 67 (E): CB 33.301 33.301 31.425 1.876 RESID 67 (E): H 8.331 8.331 7.896 0.435 RESID 68 (A): N 119.016 119.016 122.590 -3.574 RESID 68 (A): HA 5.003 5.003 4.915 0.088 RESID 68 (A): C 174.999 174.999 175.781 -0.782 RESID 68 (A): CA 50.847 50.847 50.538 0.308 RESID 68 (A): CB 23.074 23.074 22.359 0.715 RESID 68 (A): H 7.870 7.870 7.194 0.676 RESID 69 (R): N 122.196 122.196 120.230 1.966 RESID 69 (R): HA 4.382 4.382 4.760 -0.378 RESID 69 (R): C 173.247 173.247 174.083 -0.836 RESID 69 (R): CA 56.591 56.591 55.341 1.250 RESID 69 (R): CB 33.540 33.540 32.817 0.723 RESID 69 (R): H 8.562 8.562 9.179 -0.617 RESID 70 (I): N 125.388 125.388 124.731 0.657 RESID 70 (I): HA 4.855 4.855 4.308 0.547 RESID 70 (I): C 174.775 174.775 174.761 0.014 RESID 70 (I): CA 60.378 60.378 60.031 0.347 RESID 70 (I): CB 41.422 41.422 39.944 1.478 RESID 70 (I): H 8.211 8.211 8.294 -0.083 RESID 71 (N): N 126.356 126.356 124.662 1.694 RESID 71 (N): HA 5.169 5.169 5.041 0.128 RESID 71 (N): C 172.962 172.962 173.485 -0.523 RESID 71 (N): CA 52.569 52.569 51.977 0.592 RESID 71 (N): CB 42.743 42.743 41.730 1.013 RESID 71 (N): H 9.211 9.211 8.800 0.411 RESID 72 (V): N 119.007 119.007 123.416 -4.409 RESID 72 (V): HA 4.887 4.887 4.433 0.454 RESID 72 (V): C 175.226 175.226 174.998 0.228 RESID 72 (V): CA 61.602 61.602 61.058 0.544 RESID 72 (V): CB 36.098 36.098 34.328 1.770 RESID 72 (V): H 8.300 8.300 8.555 -0.255 RESID 73 (T): N 123.404 123.404 125.786 -2.382 RESID 73 (T): HA 4.684 4.684 4.714 -0.030 RESID 73 (T): C 171.621 171.621 172.386 -0.765 RESID 73 (T): CA 62.043 62.043 61.676 0.367 RESID 73 (T): CB 72.668 72.668 70.871 1.797 RESID 73 (T): H 8.601 8.601 8.905 -0.304 RESID 74 (A): N 129.797 129.797 129.267 0.530 RESID 74 (A): HA 5.725 5.725 5.200 0.525 RESID 74 (A): C 176.399 176.399 175.835 0.564 RESID 74 (A): CA 50.702 50.702 50.627 0.075 RESID 74 (A): CB 24.470 24.470 21.804 2.666 RESID 74 (A): H 10.017 10.017 8.481 1.536 RESID 75 (Y): N 119.098 119.098 121.309 -2.211 RESID 75 (Y): HA 4.612 4.612 5.019 -0.407 RESID 75 (Y): C 174.901 174.901 174.511 0.390 RESID 75 (Y): CA 59.532 59.532 57.374 2.158 RESID 75 (Y): CB 41.521 41.521 41.508 0.013 RESID 75 (Y): H 8.929 8.929 8.641 0.288 RESID 76 (Q): N 130.882 130.882 125.524 5.358 RESID 76 (Q): HA 3.727 3.727 3.962 -0.235 RESID 76 (Q): C 176.768 176.768 175.268 1.500 RESID 76 (Q): CA 57.026 57.026 57.485 -0.459 RESID 76 (Q): CB 27.602 27.602 27.573 0.029 RESID 76 (Q): H 10.082 10.082 9.782 0.300 RESID 77 (G): N 106.396 106.396 103.322 3.074 RESID 77 (G): C 173.173 173.173 173.439 -0.266 RESID 77 (G): CA 46.664 46.664 44.663 2.001 RESID 77 (G): H 9.218 9.218 8.474 0.744 RESID 78 (K): N 121.088 121.088 120.771 0.317 RESID 78 (K): HA 4.891 4.891 4.908 -0.017 RESID 78 (K): C 175.585 175.585 174.807 0.778 RESID 78 (K): CA 56.458 56.458 54.368 2.090 RESID 78 (K): CB 33.459 33.459 34.682 -1.224 RESID 78 (K): H 7.964 7.964 7.526 0.438 RESID 79 (V): N 122.912 122.912 118.952 3.960 RESID 79 (V): HA 4.309 4.309 4.757 -0.448 RESID 79 (V): C 172.662 172.662 174.040 -1.378 RESID 79 (V): CA 62.667 62.667 61.474 1.193 RESID 79 (V): CB 35.267 35.267 35.387 -0.120 RESID 79 (V): H 8.898 8.898 8.967 -0.069 RESID 80 (L): N 131.036 131.036 127.900 3.136 RESID 80 (L): HA 4.937 4.937 5.621 -0.684 RESID 80 (L): C 174.406 174.406 174.473 -0.067 RESID 80 (L): CA 54.962 54.962 53.300 1.662 RESID 80 (L): CB 45.283 45.283 45.463 -0.180 RESID 80 (L): H 9.508 9.508 9.193 0.315 RESID 81 (L): N 124.583 124.583 127.257 -2.674 RESID 81 (L): HA 4.888 4.888 5.450 -0.562 RESID 81 (L): C 174.480 174.480 175.471 -0.991 RESID 81 (L): CA 53.850 53.850 53.336 0.514 RESID 81 (L): CB 44.127 44.127 44.728 -0.601 RESID 81 (L): H 8.364 8.364 9.309 -0.945 RESID 82 (V): N 113.407 113.407 116.589 -3.182 RESID 82 (V): HA 4.131 4.131 5.652 -1.521 RESID 82 (V): C 173.952 173.952 175.249 -1.297 RESID 82 (V): CA 58.973 58.973 59.135 -0.162 RESID 82 (V): CB 35.546 35.546 35.086 0.460 RESID 82 (V): H 8.180 8.180 8.674 -0.494 RESID 83 (G): N 107.677 107.677 111.441 -3.764 RESID 83 (G): C 174.886 174.886 171.422 3.464 RESID 83 (G): CA 44.504 44.504 45.962 -1.458 RESID 83 (G): H 9.662 9.662 8.415 1.247 RESID 84 (Q): N 123.584 123.584 119.352 4.232 RESID 84 (Q): C 174.350 174.350 174.158 0.192 RESID 84 (Q): CA 56.850 56.850 53.536 3.314 RESID 84 (Q): CB 33.853 33.853 32.464 1.389 RESID 84 (Q): H 9.057 9.057 8.690 0.367 RESID 85 (S): N 114.430 114.430 120.958 -6.528 RESID 85 (S): CA 62.782 62.782 55.349 7.433 RESID 85 (S): CB 67.222 67.222 65.626 1.597 RESID 85 (S): H 8.366 8.366 8.550 -0.184 RESID 86 (P): HA 4.354 4.354 4.485 -0.131 RESID 86 (P): C 175.810 175.810 175.456 0.354 RESID 86 (P): CA 65.003 65.003 63.005 1.998 RESID 86 (P): CB 33.354 33.354 32.275 1.079 RESID 87 (N): N 112.562 112.562 116.986 -4.424 RESID 87 (N): HA 4.898 4.898 4.780 0.118 RESID 87 (N): C 175.699 175.699 175.171 0.528 RESID 87 (N): CA 53.244 53.244 52.550 0.694 RESID 87 (N): CB 42.290 42.290 40.842 1.448 RESID 87 (N): H 7.400 7.400 7.559 -0.159 RESID 88 (A): N 127.024 127.024 128.402 -1.378 RESID 88 (A): HA 4.042 4.042 4.409 -0.367 RESID 88 (A): C 179.540 179.540 178.855 0.685 RESID 88 (A): CA 55.607 55.607 54.508 1.099 RESID 88 (A): CB 19.528 19.528 19.132 0.396 RESID 88 (A): H 9.111 9.111 8.804 0.307 RESID 89 (E): N 120.709 120.709 119.258 1.451 RESID 89 (E): HA 4.060 4.060 3.968 0.092 RESID 89 (E): C 179.667 179.667 178.513 1.154 RESID 89 (E): CA 60.707 60.707 59.362 1.345 RESID 89 (E): CB 29.721 29.721 29.220 0.501 RESID 89 (E): H 8.527 8.527 8.258 0.269 RESID 90 (L): N 119.223 119.223 119.635 -0.412 RESID 90 (L): HA 3.940 3.940 4.067 -0.127 RESID 90 (L): C 178.643 178.643 179.061 -0.418 RESID 90 (L): CA 58.650 58.650 57.421 1.229 RESID 90 (L): CB 41.765 41.765 41.978 -0.213 RESID 90 (L): H 7.949 7.949 7.372 0.577 RESID 91 (S): N 112.668 112.668 114.945 -2.277 RESID 91 (S): HA 3.942 3.942 4.167 -0.225 RESID 91 (S): C 175.678 175.678 176.422 -0.744 RESID 91 (S): CA 61.372 61.372 61.260 0.112 RESID 91 (S): CB 63.564 63.564 62.936 0.628 RESID 91 (S): H 6.922 6.922 7.569 -0.647 RESID 92 (A): N 122.203 122.203 124.662 -2.459 RESID 92 (A): HA 3.862 3.862 4.081 -0.219 RESID 92 (A): C 180.831 180.831 178.921 1.910 RESID 92 (A): CA 56.045 56.045 55.020 1.025 RESID 92 (A): CB 18.894 18.894 18.113 0.781 RESID 92 (A): H 7.787 7.787 8.319 -0.532 RESID 93 (R): N 120.613 120.613 120.401 0.212 RESID 93 (R): HA 4.026 4.026 4.267 -0.241 RESID 93 (R): C 177.924 177.924 178.190 -0.266 RESID 93 (R): CA 60.429 60.429 58.898 1.531 RESID 93 (R): CB 31.583 31.583 30.217 1.366 RESID 93 (R): H 8.112 8.112 7.967 0.145 RESID 94 (A): N 121.200 121.200 122.197 -0.997 RESID 94 (A): HA 3.754 3.754 3.959 -0.205 RESID 94 (A): C 178.440 178.440 179.061 -0.621 RESID 94 (A): CA 56.029 56.029 55.311 0.718 RESID 94 (A): CB 19.176 19.176 18.136 1.040 RESID 94 (A): H 8.101 8.101 8.156 -0.055 RESID 95 (K): N 116.685 116.685 119.283 -2.598 RESID 95 (K): HA 3.641 3.641 3.916 -0.275 RESID 95 (K): C 177.153 177.153 178.643 -1.490 RESID 95 (K): CA 61.094 61.094 59.497 1.597 RESID 95 (K): CB 33.135 33.135 32.494 0.641 RESID 95 (K): H 7.599 7.599 7.991 -0.392 RESID 96 (Q): N 118.337 118.337 117.111 1.226 RESID 96 (Q): HA 3.946 3.946 4.082 -0.136 RESID 96 (Q): C 179.334 179.334 178.929 0.405 RESID 96 (Q): CA 59.940 59.940 58.537 1.403 RESID 96 (Q): CB 29.294 29.294 28.403 0.891 RESID 96 (Q): H 7.754 7.754 7.872 -0.118 RESID 97 (I): N 120.633 120.633 120.191 0.442 RESID 97 (I): C 179.622 179.622 176.992 2.630 RESID 97 (I): CA 66.266 66.266 63.401 2.865 RESID 97 (I): CB 39.275 39.275 37.791 1.484 RESID 97 (I): H 8.566 8.566 8.034 0.532 RESID 98 (A): N 122.084 122.084 122.016 0.068 RESID 98 (A): HA 3.883 3.883 4.046 -0.163 RESID 98 (A): C 177.663 177.663 178.933 -1.270 RESID 98 (A): CA 56.537 56.537 54.886 1.651 RESID 98 (A): CB 20.412 20.412 19.391 1.021 RESID 98 (A): H 8.268 8.268 7.907 0.361 RESID 99 (M): N 112.053 112.053 113.908 -1.855 RESID 99 (M): HA 3.886 3.886 4.577 -0.691 RESID 99 (M): C 177.095 177.095 178.078 -0.983 RESID 99 (M): CA 58.750 58.750 56.013 2.737 RESID 99 (M): CB 34.591 34.591 33.610 0.981 RESID 100 (G): N 104.372 104.372 109.631 -5.259 RESID 100 (G): C 174.134 174.134 174.243 -0.109 RESID 100 (G): CA 45.739 45.739 45.808 -0.069 RESID 100 (G): H 7.509 7.509 7.958 -0.449 RESID 101 (V): N 122.787 122.787 123.770 -0.983 RESID 101 (V): HA 3.795 3.795 4.366 -0.571 RESID 101 (V): C 175.927 175.927 174.568 1.359 RESID 101 (V): CA 63.507 63.507 61.325 2.182 RESID 101 (V): CB 32.522 32.522 32.109 0.413 RESID 101 (V): H 7.289 7.289 8.124 -0.835 RESID 102 (D): N 129.235 129.235 128.334 0.901 RESID 102 (D): HA 4.265 4.265 4.676 -0.411 RESID 102 (D): C 175.482 175.482 176.521 -1.039 RESID 102 (D): CA 57.152 57.152 54.455 2.697 RESID 102 (D): CB 41.565 41.565 41.317 0.248 RESID 102 (D): H 8.546 8.546 8.657 -0.111 RESID 103 (G): N 113.812 113.812 109.886 3.926 RESID 103 (G): C 173.605 173.605 174.326 -0.721 RESID 103 (G): CA 45.623 45.623 45.691 -0.067 RESID 103 (G): H 8.500 8.500 8.657 -0.157 RESID 104 (A): N 122.115 122.115 123.661 -1.546 RESID 104 (A): HA 4.270 4.270 4.301 -0.031 RESID 104 (A): C 175.845 175.845 177.515 -1.670 RESID 104 (A): CA 52.204 52.204 52.484 -0.280 RESID 104 (A): CB 19.199 19.199 18.544 0.655 RESID 104 (A): H 7.714 7.714 7.263 0.451 RESID 105 (N): N 123.360 123.360 123.412 -0.052 RESID 105 (N): HA 4.791 4.791 4.678 0.113 RESID 105 (N): C 176.087 176.087 175.138 0.949 RESID 105 (N): CA 55.426 55.426 54.902 0.524 RESID 105 (N): CB 40.684 40.684 39.915 0.769 RESID 105 (N): H 9.144 9.144 8.537 0.607 RESID 106 (E): N 118.819 118.819 118.000 0.819 RESID 106 (E): HA 4.877 4.877 4.556 0.321 RESID 106 (E): C 174.076 174.076 174.400 -0.324 RESID 106 (E): CA 56.775 56.775 55.198 1.577 RESID 106 (E): CB 34.853 34.853 33.414 1.439 RESID 106 (E): H 7.725 7.725 7.984 -0.259 RESID 107 (V): N 122.777 122.777 121.545 1.232 RESID 107 (V): C 174.360 174.360 175.075 -0.715 RESID 107 (V): CA 61.740 61.740 60.941 0.799 RESID 107 (V): CB 35.769 35.769 32.880 2.889 RESID 107 (V): H 8.681 8.681 8.405 0.276 RESID 108 (Y): N 128.545 128.545 127.310 1.235 RESID 108 (Y): C 174.442 174.442 174.028 0.414 RESID 108 (Y): CA 57.327 57.327 56.742 0.585 RESID 108 (Y): CB 40.611 40.611 40.548 0.063 RESID 108 (Y): H 9.594 9.594 9.202 0.392 RESID 109 (N): N 121.787 121.787 122.936 -1.149 RESID 109 (N): HA 4.892 4.892 5.466 -0.574 RESID 109 (N): C 174.608 174.608 174.150 0.458 RESID 109 (N): CA 52.984 52.984 52.081 0.903 RESID 109 (N): CB 39.208 39.208 40.878 -1.670 RESID 109 (N): H 8.899 8.899 8.893 0.006 RESID 110 (E): N 126.212 126.212 127.619 -1.407 RESID 110 (E): C 174.859 174.859 174.693 0.166 RESID 110 (E): CA 54.985 54.985 54.573 0.412 RESID 110 (E): CB 30.059 30.059 32.437 -2.378 RESID 110 (E): H 8.586 8.586 9.172 -0.586 RESID 111 (I): N 120.638 120.638 125.189 -4.551 RESID 111 (I): HA 3.385 3.385 4.792 -1.407 RESID 111 (I): C 177.395 177.395 176.909 0.486 RESID 111 (I): CA 64.041 64.041 58.996 5.045 RESID 111 (I): CB 38.786 38.786 39.324 -0.538 RESID 111 (I): H 7.510 7.510 8.775 -1.265 RESID 112 (R): N 128.288 128.288 128.748 -0.460 RESID 112 (R): C 175.255 175.255 174.804 0.451 RESID 112 (R): CA 53.742 53.742 55.420 -1.678 RESID 112 (R): CB 31.351 31.351 28.156 3.195 RESID 112 (R): H 8.382 8.382 8.384 -0.002 RESID 113 (Q): N 121.245 121.245 120.231 1.014 RESID 113 (Q): HA 4.960 4.960 4.438 0.522 RESID 113 (Q): C 176.722 176.722 175.571 1.151 RESID 113 (Q): CA 56.227 56.227 55.360 0.867 RESID 113 (Q): CB 29.898 29.898 31.164 -1.266 RESID 113 (Q): H 8.565 8.565 7.698 0.867 RESID 114 (G): N 115.185 115.185 112.602 2.583 RESID 114 (G): C 171.061 171.061 173.462 -2.401 RESID 114 (G): CA 45.317 45.317 44.809 0.507 RESID 114 (G): H 8.151 8.151 8.427 -0.276 RESID 115 (Q): N 115.852 115.852 120.419 -4.567 RESID 115 (Q): HA 4.484 4.484 4.718 -0.234 RESID 115 (Q): CA 54.033 54.033 53.595 0.438 RESID 115 (Q): CB 29.558 29.558 29.613 -0.056 RESID 115 (Q): H 7.903 7.903 8.581 -0.678 RESID 116 (P): C 177.337 177.337 176.202 1.135 RESID 116 (P): CA 64.336 64.336 62.246 2.090 RESID 116 (P): CB 33.714 33.714 32.562 1.152 RESID 117 (I): N 118.035 118.035 118.985 -0.950 RESID 117 (I): HA 4.245 4.245 4.127 0.118 RESID 117 (I): C 175.481 175.481 175.771 -0.290 RESID 117 (I): CA 62.714 62.714 61.041 1.673 RESID 117 (I): CB 39.312 39.312 38.449 0.863 RESID 117 (I): H 7.235 7.235 9.161 -1.926 RESID 118 (G): N 106.683 106.683 105.854 0.829 RESID 118 (G): C 174.367 174.367 173.977 0.390 RESID 118 (G): CA 44.869 44.869 44.809 0.060 RESID 118 (G): H 8.117 8.117 7.503 0.614 RESID 119 (L): N 118.761 118.761 121.628 -2.867 RESID 119 (L): HA 4.072 4.072 4.209 -0.137 RESID 119 (L): C 180.666 180.666 178.897 1.769 RESID 119 (L): CA 58.816 58.816 57.301 1.515 RESID 119 (L): CB 43.027 43.027 41.969 1.058 RESID 119 (L): H 8.388 8.388 8.731 -0.343 RESID 120 (G): N 109.088 109.088 107.779 1.309 RESID 120 (G): C 177.039 177.039 175.743 1.296 RESID 120 (G): CA 47.986 47.986 47.339 0.647 RESID 120 (G): H 8.921 8.921 8.545 0.376 RESID 121 (E): N 123.826 123.826 121.861 1.965 RESID 121 (E): HA 4.127 4.127 4.123 0.004 RESID 121 (E): C 178.795 178.795 178.547 0.248 RESID 121 (E): CA 60.744 60.744 58.924 1.820 RESID 121 (E): CB 30.620 30.620 28.916 1.704 RESID 121 (E): H 8.173 8.173 8.596 -0.423 RESID 122 (A): N 122.626 122.626 122.970 -0.344 RESID 122 (A): HA 4.205 4.205 4.005 0.200 RESID 122 (A): C 180.721 180.721 179.957 0.764 RESID 122 (A): CA 56.059 56.059 55.080 0.979 RESID 122 (A): CB 19.080 19.080 18.344 0.736 RESID 122 (A): H 8.443 8.443 7.708 0.735 RESID 123 (S): N 114.755 114.755 113.890 0.865 RESID 123 (S): HA 4.381 4.381 4.183 0.198 RESID 123 (S): C 177.353 177.353 176.888 0.465 RESID 123 (S): CA 62.656 62.656 61.974 0.682 RESID 123 (S): CB 63.438 63.438 62.594 0.844 RESID 123 (S): H 8.349 8.349 8.251 0.098 RESID 124 (N): N 122.791 122.791 120.674 2.117 RESID 124 (N): HA 4.669 4.669 4.746 -0.077 RESID 124 (N): C 176.973 176.973 177.239 -0.266 RESID 124 (N): CA 57.570 57.570 56.239 1.331 RESID 124 (N): CB 39.520 39.520 38.948 0.572 RESID 124 (N): H 7.759 7.759 7.844 -0.085 RESID 125 (D): N 121.109 121.109 121.361 -0.252 RESID 125 (D): HA 4.448 4.448 4.392 0.056 RESID 125 (D): C 178.314 178.314 178.559 -0.245 RESID 125 (D): CA 58.905 58.905 57.754 1.151 RESID 125 (D): CB 40.895 40.895 40.922 -0.027 RESID 125 (D): H 8.176 8.176 8.649 -0.473 RESID 126 (T): N 115.915 115.915 115.816 0.099 RESID 126 (T): HA 3.987 3.987 4.124 -0.137 RESID 126 (T): C 176.741 176.741 176.499 0.242 RESID 126 (T): CA 67.650 67.650 66.431 1.218 RESID 126 (T): CB 69.683 69.683 68.641 1.042 RESID 126 (T): H 7.896 7.896 7.645 0.251 RESID 127 (W): N 124.991 124.991 124.532 0.459 RESID 127 (W): HA 4.431 4.431 4.312 0.119 RESID 127 (W): C 178.246 178.246 177.754 0.492 RESID 127 (W): CA 61.962 61.962 60.179 1.783 RESID 127 (W): CB 29.875 29.875 29.540 0.335 RESID 127 (W): H 7.885 7.885 7.655 0.230 RESID 128 (I): N 121.564 121.564 119.898 1.666 RESID 128 (I): HA 3.294 3.294 3.125 0.169 RESID 128 (I): C 177.992 177.992 178.000 -0.008 RESID 128 (I): CA 67.452 67.452 65.895 1.557 RESID 128 (I): CB 38.461 38.461 37.875 0.586 RESID 128 (I): H 8.767 8.767 8.752 0.015 RESID 129 (T): N 118.077 118.077 115.864 2.213 RESID 129 (T): HA 3.450 3.450 3.999 -0.549 RESID 129 (T): C 175.846 175.846 176.841 -0.995 RESID 129 (T): CA 68.366 68.366 67.211 1.155 RESID 129 (T): CB 69.176 69.176 68.261 0.915 RESID 129 (T): H 8.748 8.748 8.341 0.407 RESID 130 (T): N 116.905 116.905 118.094 -1.189 RESID 130 (T): HA 3.783 3.783 3.998 -0.215 RESID 130 (T): C 176.583 176.583 175.891 0.692 RESID 130 (T): CA 67.805 67.805 67.604 0.201 RESID 130 (T): CB 69.648 69.648 68.746 0.903 RESID 130 (T): H 8.059 8.059 7.958 0.101 RESID 131 (K): N 124.221 124.221 121.907 2.314 RESID 131 (K): HA 3.904 3.904 3.984 -0.080 RESID 131 (K): C 179.483 179.483 178.729 0.754 RESID 131 (K): CA 59.847 59.847 59.282 0.565 RESID 131 (K): CB 32.891 32.891 31.711 1.180 RESID 131 (K): H 8.146 8.146 7.611 0.535 RESID 132 (V): N 120.235 120.235 116.054 4.181 RESID 132 (V): HA 3.349 3.349 3.585 -0.236 RESID 132 (V): C 178.101 178.101 177.556 0.545 RESID 132 (V): CA 68.299 68.299 65.842 2.457 RESID 132 (V): CB 32.609 32.609 31.475 1.134 RESID 132 (V): H 9.176 9.176 8.062 1.114 RESID 133 (R): N 117.544 117.544 120.543 -2.999 RESID 133 (R): HA 3.797 3.797 3.880 -0.083 RESID 133 (R): C 178.925 178.925 178.597 0.328 RESID 133 (R): CA 61.552 61.552 60.036 1.516 RESID 133 (R): CB 31.128 31.128 29.974 1.154 RESID 133 (R): H 8.690 8.690 8.021 0.669 RESID 134 (S): N 113.254 113.254 115.001 -1.747 RESID 134 (S): HA 4.210 4.210 4.064 0.146 RESID 134 (S): C 176.870 176.870 177.028 -0.158 RESID 134 (S): CA 62.751 62.751 61.544 1.207 RESID 134 (S): CB 63.623 63.623 62.978 0.645 RESID 134 (S): H 8.074 8.074 8.297 -0.223 RESID 135 (Q): N 120.359 120.359 119.520 0.839 RESID 135 (Q): HA 4.130 4.130 4.091 0.039 RESID 135 (Q): C 179.464 179.464 178.492 0.972 RESID 135 (Q): CA 58.853 58.853 58.502 0.351 RESID 135 (Q): CB 29.922 29.922 28.942 0.980 RESID 135 (Q): H 7.944 7.944 7.839 0.105 RESID 136 (L): N 120.435 120.435 122.438 -2.003 RESID 136 (L): C 178.802 178.802 179.437 -0.635 RESID 136 (L): CA 59.153 59.153 58.384 0.769 RESID 136 (L): CB 42.362 42.362 42.036 0.326 RESID 136 (L): H 8.456 8.456 8.631 -0.175 RESID 137 (L): N 116.989 116.989 117.623 -0.634 RESID 137 (L): HA 4.189 4.189 4.066 0.123 RESID 137 (L): C 178.647 178.647 177.954 0.693 RESID 137 (L): CA 58.269 58.269 56.956 1.313 RESID 137 (L): CB 43.184 43.184 41.153 2.031 RESID 137 (L): H 7.714 7.714 8.415 -0.701 RESID 138 (T): N 107.380 107.380 109.066 -1.686 RESID 138 (T): HA 4.276 4.276 4.031 0.245 RESID 138 (T): C 174.668 174.668 175.426 -0.758 RESID 138 (T): CA 63.230 63.230 64.119 -0.889 RESID 138 (T): CB 70.329 70.329 68.957 1.372 RESID 138 (T): H 7.450 7.450 7.273 0.177 RESID 139 (S): N 115.703 115.703 118.801 -3.098 RESID 139 (S): HA 4.486 4.486 4.414 0.072 RESID 139 (S): C 175.546 175.546 174.301 1.245 RESID 139 (S): CA 58.670 58.670 59.399 -0.729 RESID 139 (S): CB 65.182 65.182 63.678 1.504 RESID 139 (S): H 7.221 7.221 7.567 -0.346 RESID 140 (D): N 126.239 126.239 125.664 0.575 RESID 140 (D): HA 4.566 4.566 4.479 0.087 RESID 140 (D): C 176.755 176.755 177.340 -0.585 RESID 140 (D): CA 56.569 56.569 56.047 0.522 RESID 140 (D): CB 41.422 41.422 41.182 0.240 RESID 140 (D): H 8.824 8.824 8.874 -0.050 RESID 141 (L): N 117.979 117.979 117.331 0.648 RESID 141 (L): HA 4.225 4.225 4.295 -0.070 RESID 141 (L): C 176.879 176.879 176.591 0.288 RESID 141 (L): CA 56.843 56.843 55.886 0.957 RESID 141 (L): CB 44.608 44.608 42.093 2.514 RESID 141 (L): H 8.134 8.134 7.679 0.455 RESID 142 (V): N 112.212 112.212 118.763 -6.551 RESID 142 (V): HA 4.456 4.456 4.083 0.373 RESID 142 (V): C 175.487 175.487 175.085 0.402 RESID 142 (V): CA 61.586 61.586 60.997 0.589 RESID 142 (V): CB 34.917 34.917 32.950 1.967 RESID 142 (V): H 7.050 7.050 7.307 -0.257 RESID 143 (K): N 125.343 125.343 127.064 -1.721 RESID 143 (K): C 177.272 177.272 177.831 -0.559 RESID 143 (K): CA 57.832 57.832 54.650 3.182 RESID 143 (K): CB 33.036 33.036 34.490 -1.454 RESID 143 (K): H 8.486 8.486 8.476 0.010 RESID 144 (S): N 119.014 119.014 119.428 -0.414 RESID 144 (S): C 175.271 175.271 174.698 0.573 RESID 144 (S): CA 61.452 61.452 61.015 0.437 RESID 144 (S): CB 63.947 63.947 63.243 0.704 RESID 144 (S): H 8.516 8.516 8.898 -0.382 RESID 145 (S): N 115.671 115.671 113.382 2.289 RESID 145 (S): HA 4.371 4.371 4.535 -0.164 RESID 145 (S): C 174.636 174.636 174.689 -0.053 RESID 145 (S): CA 60.795 60.795 58.470 2.325 RESID 145 (S): CB 64.536 64.536 63.085 1.451 RESID 145 (S): H 8.111 8.111 8.103 0.008 RESID 146 (N): N 120.680 120.680 119.688 0.992 RESID 146 (N): HA 4.924 4.924 4.819 0.105 RESID 146 (N): C 173.188 173.188 173.687 -0.499 RESID 146 (N): CA 53.982 53.982 54.574 -0.592 RESID 146 (N): CB 39.738 39.738 40.348 -0.610 RESID 146 (N): H 8.301 8.301 7.986 0.315 RESID 147 (V): N 117.770 117.770 118.238 -0.468 RESID 147 (V): HA 4.583 4.583 4.571 0.012 RESID 147 (V): C 174.671 174.671 173.926 0.745 RESID 147 (V): CA 62.228 62.228 59.968 2.260 RESID 147 (V): CB 35.257 35.257 34.057 1.200 RESID 147 (V): H 7.519 7.519 7.370 0.149 RESID 148 (K): N 128.488 128.488 128.896 -0.408 RESID 148 (K): HA 4.608 4.608 4.515 0.093 RESID 148 (K): C 174.586 174.586 174.562 0.024 RESID 148 (K): CA 55.919 55.919 54.213 1.706 RESID 148 (K): CB 35.958 35.958 33.125 2.833 RESID 148 (K): H 8.852 8.852 8.840 0.012 RESID 149 (V): N 124.716 124.716 126.117 -1.401 RESID 149 (V): HA 4.738 4.738 5.046 -0.308 RESID 149 (V): C 175.194 175.194 174.672 0.522 RESID 149 (V): CA 61.916 61.916 60.282 1.634 RESID 149 (V): CB 35.831 35.831 33.343 2.488 RESID 149 (V): H 8.398 8.398 8.471 -0.073 RESID 150 (T): N 122.209 122.209 124.138 -1.929 RESID 150 (T): HA 4.481 4.481 4.677 -0.196 RESID 150 (T): C 171.249 171.249 172.758 -1.509 RESID 150 (T): CA 62.736 62.736 61.681 1.055 RESID 150 (T): CB 72.174 72.174 72.025 0.149 RESID 150 (T): H 8.568 8.568 9.165 -0.597 RESID 151 (T): N 123.096 123.096 124.969 -1.873 RESID 151 (T): HA 5.444 5.444 5.301 0.143 RESID 151 (T): C 173.987 173.987 173.441 0.546 RESID 151 (T): CA 63.147 63.147 61.356 1.791 RESID 151 (T): CB 70.199 70.199 70.173 0.026 RESID 151 (T): H 7.918 7.918 8.449 -0.531 RESID 152 (E): N 126.410 126.410 124.340 2.070 RESID 152 (E): CA 55.349 55.349 54.636 0.713 RESID 152 (E): CB 34.084 34.084 32.518 1.566 RESID 152 (E): H 9.248 9.248 9.092 0.156 RESID 153 (N): HA 4.427 4.427 4.307 0.120 RESID 153 (N): C 176.914 176.914 174.896 2.018 RESID 153 (N): CA 53.304 53.304 55.337 -2.033 RESID 153 (N): CB 38.376 38.376 37.839 0.537 RESID 154 (G): N 105.279 105.279 104.118 1.161 RESID 154 (G): C 170.905 170.905 172.743 -1.838 RESID 154 (G): CA 46.791 46.791 44.684 2.107 RESID 154 (G): H 9.426 9.426 8.381 1.045 RESID 155 (E): N 122.830 122.830 121.848 0.982 RESID 155 (E): C 173.770 173.770 175.192 -1.422 RESID 155 (E): CA 55.292 55.292 54.295 0.997 RESID 155 (E): CB 31.208 31.208 32.238 -1.030 RESID 155 (E): H 7.742 7.742 8.073 -0.331 RESID 156 (V): N 127.366 127.366 125.235 2.131 RESID 156 (V): HA 4.357 4.357 4.715 -0.358 RESID 156 (V): C 173.759 173.759 174.762 -1.003 RESID 156 (V): CA 62.607 62.607 61.352 1.255 RESID 156 (V): CB 34.441 34.441 32.617 1.824 RESID 156 (V): H 8.452 8.452 8.727 -0.275 RESID 157 (F): N 125.804 125.804 127.226 -1.422 RESID 157 (F): C 175.407 175.407 174.442 0.965 RESID 157 (F): CA 56.953 56.953 56.596 0.357 RESID 157 (F): CB 42.634 42.634 42.113 0.521 RESID 157 (F): H 9.672 9.672 9.534 0.138 RESID 158 (L): N 119.140 119.140 124.743 -5.603 RESID 158 (L): C 174.102 174.102 175.468 -1.366 RESID 158 (L): CA 53.165 53.165 53.715 -0.550 RESID 158 (L): CB 46.561 46.561 46.430 0.131 RESID 158 (L): H 7.509 7.509 9.169 -1.660 RESID 159 (M): N 119.471 119.471 120.277 -0.806 RESID 159 (M): HA 4.143 4.143 4.765 -0.622 RESID 159 (M): C 173.915 173.915 174.355 -0.440 RESID 159 (M): CA 54.937 54.937 54.459 0.478 RESID 159 (M): CB 39.588 39.588 37.718 1.870 RESID 160 (G): N 108.581 108.581 108.782 -0.201 RESID 160 (G): C 171.109 171.109 171.860 -0.751 RESID 160 (G): CA 45.663 45.663 44.548 1.115 RESID 160 (G): H 8.259 8.259 7.984 0.275 RESID 161 (L): N 124.573 124.573 123.278 1.295 RESID 161 (L): HA 5.339 5.339 5.007 0.332 RESID 161 (L): C 175.915 175.915 176.287 -0.372 RESID 161 (L): CA 55.199 55.199 54.079 1.120 RESID 161 (L): CB 44.401 44.401 42.923 1.478 RESID 161 (L): H 7.557 7.557 8.097 -0.540 RESID 162 (V): N 116.068 116.068 118.447 -2.379 RESID 162 (V): HA 4.872 4.872 4.717 0.155 RESID 162 (V): C 176.196 176.196 174.587 1.609 RESID 162 (V): CA 59.465 59.465 59.372 0.093 RESID 162 (V): CB 38.054 38.054 34.892 3.162 RESID 162 (V): H 8.074 8.074 8.847 -0.773 RESID 163 (T): N 110.506 110.506 111.940 -1.434 RESID 163 (T): HA 4.904 4.904 4.735 0.169 RESID 163 (T): C 176.154 176.154 175.619 0.535 RESID 163 (T): CA 61.435 61.435 60.643 0.792 RESID 163 (T): CB 72.267 72.267 71.283 0.984 RESID 163 (T): H 8.404 8.404 9.427 -1.023 RESID 164 (E): N 120.861 120.861 120.502 0.359 RESID 164 (E): HA 3.834 3.834 4.276 -0.442 RESID 164 (E): C 179.011 179.011 178.948 0.063 RESID 164 (E): CA 61.681 61.681 60.612 1.069 RESID 164 (E): CB 30.191 30.191 28.572 1.619 RESID 164 (E): H 9.096 9.096 9.057 0.039 RESID 165 (R): N 118.341 118.341 119.272 -0.931 RESID 165 (R): HA 4.021 4.021 4.122 -0.101 RESID 165 (R): C 179.511 179.511 178.814 0.697 RESID 165 (R): CA 60.433 60.433 58.503 1.930 RESID 165 (R): CB 31.087 31.087 29.667 1.420 RESID 165 (R): H 8.291 8.291 7.677 0.614 RESID 166 (E): N 121.042 121.042 119.861 1.181 RESID 166 (E): HA 3.788 3.788 4.055 -0.267 RESID 166 (E): C 177.706 177.706 178.769 -1.063 RESID 166 (E): CA 59.949 59.949 59.473 0.476 RESID 166 (E): CB 31.872 31.872 28.910 2.962 RESID 166 (E): H 7.553 7.553 8.104 -0.551 RESID 167 (A): N 120.640 120.640 122.291 -1.651 RESID 167 (A): HA 3.272 3.272 3.991 -0.719 RESID 167 (A): C 180.024 180.024 179.320 0.704 RESID 167 (A): CA 55.641 55.641 55.265 0.376 RESID 167 (A): CB 21.064 21.064 18.555 2.509 RESID 167 (A): H 8.259 8.259 8.504 -0.245 RESID 168 (K): N 117.065 117.065 118.775 -1.710 RESID 168 (K): HA 3.973 3.973 3.899 0.074 RESID 168 (K): C 178.704 178.704 178.584 0.120 RESID 168 (K): CA 59.996 59.996 58.852 1.144 RESID 168 (K): CB 33.356 33.356 31.960 1.396 RESID 168 (K): H 7.535 7.535 8.318 -0.783 RESID 169 (A): N 120.746 120.746 122.321 -1.575 RESID 169 (A): HA 4.188 4.188 4.016 0.172 RESID 169 (A): C 179.694 179.694 179.039 0.655 RESID 169 (A): CA 55.795 55.795 54.882 0.913 RESID 169 (A): CB 19.795 19.795 18.123 1.672 RESID 169 (A): H 7.580 7.580 7.633 -0.053 RESID 170 (A): N 118.980 118.980 121.643 -2.663 RESID 170 (A): HA 3.865 3.865 3.849 0.016 RESID 170 (A): C 178.507 178.507 179.054 -0.547 RESID 170 (A): CA 56.023 56.023 55.032 0.991 RESID 170 (A): CB 19.204 19.204 18.503 0.701 RESID 170 (A): H 8.769 8.769 8.094 0.675 RESID 171 (A): N 118.298 118.298 120.162 -1.864 RESID 171 (A): HA 3.869 3.869 3.820 0.049 RESID 171 (A): C 179.203 179.203 178.941 0.262 RESID 171 (A): CA 56.351 56.351 54.795 1.556 RESID 171 (A): CB 19.188 19.188 17.979 1.209 RESID 171 (A): H 7.925 7.925 7.923 0.002 RESID 172 (D): N 118.848 118.848 120.068 -1.220 RESID 172 (D): HA 4.239 4.239 4.336 -0.097 RESID 172 (D): C 179.525 179.525 178.509 1.016 RESID 172 (D): CA 58.445 58.445 57.355 1.090 RESID 172 (D): CB 42.059 42.059 40.685 1.374 RESID 172 (D): H 8.117 8.117 8.004 0.113 RESID 173 (I): N 120.033 120.033 119.262 0.771 RESID 173 (I): HA 3.509 3.509 3.747 -0.238 RESID 173 (I): C 179.201 179.201 178.116 1.085 RESID 173 (I): CA 66.398 66.398 62.616 3.782 RESID 173 (I): CB 39.670 39.670 36.648 3.022 RESID 173 (I): H 8.240 8.240 7.907 0.333 RESID 174 (A): N 120.173 120.173 120.230 -0.057 RESID 174 (A): HA 3.886 3.886 4.024 -0.138 RESID 174 (A): C 177.672 177.672 178.097 -0.425 RESID 174 (A): CA 56.380 56.380 54.506 1.874 RESID 174 (A): CB 20.197 20.197 18.466 1.731 RESID 174 (A): H 8.197 8.197 7.903 0.294 RESID 175 (S): N 108.010 108.010 112.728 -4.718 RESID 175 (S): C 174.965 174.965 175.941 -0.976 RESID 175 (S): CA 61.762 61.762 60.984 0.778 RESID 175 (S): CB 64.079 64.079 64.294 -0.215 RESID 175 (S): H 7.974 7.974 7.451 0.523 RESID 176 (R): N 119.407 119.407 120.461 -1.054 RESID 176 (R): HA 4.356 4.356 4.218 0.138 RESID 176 (R): C 176.356 176.356 176.867 -0.511 RESID 176 (R): CA 57.232 57.232 57.318 -0.086 RESID 176 (R): CB 31.991 31.991 30.446 1.545 RESID 176 (R): H 7.106 7.106 7.781 -0.675 RESID 177 (V): N 123.370 123.370 123.596 -0.226 RESID 177 (V): HA 3.813 3.813 3.994 -0.181 RESID 177 (V): C 176.045 176.045 175.212 0.833 RESID 177 (V): CA 64.456 64.456 62.956 1.500 RESID 177 (V): CB 32.353 32.353 31.563 0.790 RESID 177 (V): H 7.164 7.164 7.839 -0.675 RESID 178 (S): N 124.502 124.502 123.608 0.894 RESID 178 (S): HA 4.134 4.134 4.643 -0.509 RESID 178 (S): C 174.839 174.839 175.244 -0.405 RESID 178 (S): CA 61.111 61.111 58.846 2.265 RESID 178 (S): CB 63.956 63.956 63.967 -0.011 RESID 178 (S): H 8.614 8.614 8.356 0.258 RESID 179 (G): N 113.033 113.033 110.541 2.492 RESID 179 (G): C 174.218 174.218 174.285 -0.067 RESID 179 (G): CA 45.624 45.624 44.626 0.998 RESID 179 (G): H 8.641 8.641 8.555 0.086 RESID 180 (V): N 120.308 120.308 124.183 -3.875 RESID 180 (V): C 177.308 177.308 176.758 0.550 RESID 180 (V): CA 65.359 65.359 62.990 2.369 RESID 180 (V): CB 33.044 33.044 31.771 1.273 RESID 180 (V): H 7.420 7.420 8.049 -0.629 RESID 181 (K): N 128.378 128.378 126.946 1.432 RESID 181 (K): HA 4.248 4.248 4.342 -0.094 RESID 181 (K): CA 58.138 58.138 56.927 1.211 RESID 181 (K): CB 35.204 35.204 33.186 2.018 RESID 181 (K): H 9.219 9.219 8.445 0.774 RESID 182 (R): N 116.903 116.903 118.420 -1.517 RESID 182 (R): C 172.453 172.453 173.449 -0.996 RESID 182 (R): CA 56.369 56.369 55.397 0.972 RESID 182 (R): CB 34.045 34.045 34.328 -0.283 RESID 182 (R): H 7.368 7.368 7.860 -0.492 RESID 183 (V): N 124.241 124.241 123.803 0.438 RESID 183 (V): HA 4.788 4.788 4.940 -0.152 RESID 183 (V): C 174.415 174.415 174.325 0.090 RESID 183 (V): CA 61.776 61.776 60.328 1.448 RESID 183 (V): CB 35.232 35.232 35.624 -0.392 RESID 183 (V): H 8.585 8.585 8.563 0.022 RESID 184 (T): N 127.394 127.394 125.132 2.262 RESID 184 (T): C 173.659 173.659 172.987 0.672 RESID 184 (T): CA 62.080 62.080 60.773 1.307 RESID 184 (T): CB 70.757 70.757 69.792 0.965 RESID 184 (T): H 9.265 9.265 8.899 0.366 RESID 185 (T): N 116.034 116.034 120.935 -4.901 RESID 185 (T): HA 4.295 4.295 4.855 -0.560 RESID 185 (T): C 172.793 172.793 173.690 -0.897 RESID 185 (T): CA 60.672 60.672 61.299 -0.627 RESID 185 (T): CB 70.517 70.517 69.791 0.726 RESID 185 (T): H 8.778 8.778 8.681 0.097 RESID 186 (A): N 128.899 128.899 130.846 -1.947 RESID 186 (A): HA 4.511 4.511 4.462 0.049 RESID 186 (A): C 176.369 176.369 175.545 0.824 RESID 186 (A): CA 51.345 51.345 50.331 1.014 RESID 186 (A): CB 18.315 18.315 18.130 0.185 RESID 186 (A): H 8.417 8.417 8.930 -0.513 RESID 187 (F): N 119.217 119.217 120.696 -1.479 RESID 187 (F): HA 4.752 4.752 4.802 -0.050 RESID 187 (F): C 175.942 175.942 175.190 0.752 RESID 187 (F): CA 58.675 58.675 55.216 3.459 RESID 187 (F): CB 41.500 41.500 38.460 3.040 RESID 187 (F): H 8.001 8.001 6.936 1.065 RESID 188 (T): N 118.642 118.642 115.663 2.979 RESID 188 (T): HA 4.321 4.321 4.242 0.079 RESID 188 (T): C 172.658 172.658 173.154 -0.496 RESID 188 (T): CA 62.719 62.719 59.911 2.808 RESID 188 (T): CB 71.311 71.311 70.917 0.394 RESID 188 (T): H 8.827 8.827 8.221 0.606 RESID 189 (F): N 123.641 123.641 122.615 1.026 RESID 189 (F): HA 5.586 5.586 5.637 -0.051 RESID 189 (F): C 177.333 177.333 176.519 0.814 RESID 189 (F): CA 57.927 57.927 55.894 2.033 RESID 189 (F): CB 40.986 40.986 39.925 1.061 RESID 189 (F): H 8.584 8.584 8.425 0.159 RESID 190 (I): N 123.187 123.187 125.875 -2.688 RESID 190 (I): HA 4.072 4.072 4.088 -0.016 RESID 190 (I): C 175.978 175.978 175.549 0.429 RESID 190 (I): CA 61.931 61.931 60.909 1.022 RESID 190 (I): CB 40.896 40.896 38.560 2.336 RESID 190 (I): H 8.158 8.158 8.696 -0.538 RESID 191 (K): N 126.625 126.625 127.268 -0.643 RESID 191 (K): HA 4.395 4.395 4.018 0.377 RESID 191 (K): C 176.830 176.830 175.987 0.843 RESID 191 (K): CA 57.262 57.262 56.995 0.267 RESID 191 (K): CB 34.168 34.168 31.991 2.177 RESID 191 (K): H 8.556 8.556 8.662 -0.106 RESID 192 (G): N 110.452 110.452 107.784 2.668 RESID 192 (G): C 174.485 174.485 174.723 -0.238 RESID 192 (G): CA 46.216 46.216 44.648 1.568 RESID 192 (G): H 8.496 8.496 8.440 0.056 RESID 193 (G): N 109.018 109.018 114.729 -5.711 RESID 193 (G): C 174.313 174.313 174.183 0.130 RESID 193 (G): CA 46.237 46.237 44.730 1.507 RESID 193 (G): H 8.408 8.408 7.966 0.442 RESID 194 (L): N 121.462 121.462 123.606 -2.144 RESID 194 (L): HA 4.305 4.305 4.063 0.242 RESID 194 (L): C 177.477 177.477 175.342 2.135 RESID 194 (L): CA 56.150 56.150 54.606 1.544 RESID 194 (L): CB 43.316 43.316 42.382 0.934 RESID 194 (L): H 8.191 8.191 8.168 0.023 RESID 195 (E): N 121.232 121.232 125.255 -4.023 RESID 195 (E): HA 4.178 4.178 4.307 -0.129 RESID 195 (E): C 176.233 176.233 175.638 0.595 RESID 195 (E): CA 57.534 57.534 56.352 1.182 RESID 195 (E): CB 31.060 31.060 30.290 0.770 RESID 195 (E): H 8.495 8.495 8.240 0.255 N HA C CA CB H RESID 22 (A): -2.195 -0.125 0.773 1.329 2.668 0.009 RESID 23 (A): -1.276 -0.346 0.235 1.526 2.185 0.628 RESID 24 (V): -1.642 0.143 -0.733 0.128 1.420 -0.247 RESID 25 (V): 10.227 -0.295 1.077 1.694 0.449 0.809 RESID 26 (G): 2.189 ----- -0.611 0.179 ----- 0.348 RESID 27 (T): -2.980 -0.204 -0.206 1.196 2.185 0.441 RESID 28 (A): -1.076 0.321 0.348 0.779 2.412 0.004 RESID 29 (A): 2.073 0.130 0.307 1.802 0.383 0.472 RESID 30 (V): -0.785 -0.126 0.668 1.124 2.063 -0.158 RESID 31 (G): -3.363 ----- -0.085 1.377 ----- -0.182 RESID 32 (T): -2.333 0.229 -0.713 -0.098 2.156 0.044 RESID 33 (K): -2.059 -0.078 0.273 1.575 0.584 0.172 RESID 34 (A): 0.191 -0.215 0.415 1.118 0.720 -0.296 RESID 35 (A): -0.037 -0.304 1.419 1.865 -0.023 0.074 RESID 36 (T): -2.133 -0.179 0.613 0.657 0.689 -0.105 RESID 37 (D): -2.543 0.166 ----- -0.115 0.549 -0.131 RESID 38 (P): ----- 0.076 0.827 1.254 0.867 ----- RESID 39 (R): -0.666 -0.288 1.456 1.822 -0.233 0.165 RESID 40 (S): -3.151 0.132 -0.372 -0.581 1.180 -0.589 RESID 41 (V): 3.685 -0.278 1.838 2.814 -0.945 0.624 RESID 42 (G): 1.490 ----- -0.389 0.800 ----- -0.175 RESID 43 (T): -3.259 -0.082 0.973 0.641 1.645 0.090 RESID 44 (Q): -4.358 -0.257 1.484 1.415 0.887 -0.279 RESID 45 (V): 4.051 -0.347 0.040 1.837 0.976 0.240 RESID 46 (D): -0.005 -0.334 -0.201 2.062 -0.909 0.305 RESID 47 (D): -3.682 -0.158 -0.632 1.202 1.179 -0.224 RESID 48 (G): -0.555 ----- 0.744 0.971 ----- 0.202 RESID 49 (T): -0.120 -0.040 -0.299 -0.535 0.053 -0.798 RESID 50 (L): 1.545 0.007 -0.436 0.736 -0.047 -0.055 RESID 51 (E): -1.516 -0.302 -0.135 1.640 0.099 0.373 RESID 52 (V): 0.376 0.045 1.531 0.823 1.350 -0.766 RESID 53 (R): 0.720 0.004 1.753 1.253 2.642 0.170 RESID 54 (V): 3.709 -0.131 0.106 3.213 1.260 0.706 RESID 55 (N): -2.029 -0.054 1.081 1.379 1.424 0.467 RESID 56 (S): -1.127 -0.008 0.147 0.610 0.758 0.169 RESID 57 (A): 0.303 -0.035 1.332 1.505 0.903 -0.138 RESID 58 (L): -0.034 -0.030 -0.444 1.276 0.791 0.005 RESID 59 (S): -1.149 -0.070 -1.029 0.822 1.221 -0.274 RESID 60 (K): -2.163 -0.032 -0.390 -0.145 0.527 -0.299 RESID 61 (D): 1.259 0.110 -1.787 -0.516 1.924 -0.313 RESID 62 (E): -2.216 -0.051 0.519 1.324 0.848 -0.150 RESID 63 (Q): 1.474 -0.001 0.004 2.189 1.463 0.199 RESID 64 (I): 0.311 -0.335 1.167 2.482 0.137 0.323 RESID 65 (K): 2.111 -0.538 1.578 2.723 1.087 0.368 RESID 66 (K): -5.393 0.078 0.940 0.784 1.702 0.207 RESID 67 (E): -0.587 0.026 0.175 2.084 1.876 0.435 RESID 68 (A): -3.574 0.088 -0.782 0.308 0.715 0.676 RESID 69 (R): 1.966 -0.378 -0.836 1.250 0.723 -0.617 RESID 70 (I): 0.657 0.547 0.014 0.347 1.478 -0.083 RESID 71 (N): 1.694 0.128 -0.523 0.592 1.013 0.411 RESID 72 (V): -4.409 0.454 0.228 0.544 1.770 -0.255 RESID 73 (T): -2.382 -0.030 -0.765 0.367 1.797 -0.304 RESID 74 (A): 0.530 0.525 0.564 0.075 2.666 1.536 RESID 75 (Y): -2.211 -0.407 0.390 2.158 0.013 0.288 RESID 76 (Q): 5.358 -0.235 1.500 -0.459 0.029 0.300 RESID 77 (G): 3.074 ----- -0.266 2.001 ----- 0.744 RESID 78 (K): 0.317 -0.017 0.778 2.090 -1.224 0.438 RESID 79 (V): 3.960 -0.448 -1.378 1.193 -0.120 -0.069 RESID 80 (L): 3.136 -0.684 -0.067 1.662 -0.180 0.315 RESID 81 (L): -2.674 -0.562 -0.991 0.514 -0.601 -0.945 RESID 82 (V): -3.182 -1.521 -1.297 -0.162 0.460 -0.494 RESID 83 (G): -3.764 ----- 3.464 -1.458 ----- 1.247 RESID 84 (Q): 4.232 ----- 0.192 3.314 1.389 0.367 RESID 85 (S): -6.528 ----- ----- 7.433 1.597 -0.184 RESID 86 (P): ----- -0.131 0.354 1.998 1.079 ----- RESID 87 (N): -4.424 0.118 0.528 0.694 1.448 -0.159 RESID 88 (A): -1.378 -0.367 0.685 1.099 0.396 0.307 RESID 89 (E): 1.451 0.092 1.154 1.345 0.501 0.269 RESID 90 (L): -0.412 -0.127 -0.418 1.229 -0.213 0.577 RESID 91 (S): -2.277 -0.225 -0.744 0.112 0.628 -0.647 RESID 92 (A): -2.459 -0.219 1.910 1.025 0.781 -0.532 RESID 93 (R): 0.212 -0.241 -0.266 1.531 1.366 0.145 RESID 94 (A): -0.997 -0.205 -0.621 0.718 1.040 -0.055 RESID 95 (K): -2.598 -0.275 -1.490 1.597 0.641 -0.392 RESID 96 (Q): 1.226 -0.136 0.405 1.403 0.891 -0.118 RESID 97 (I): 0.442 ----- 2.630 2.865 1.484 0.532 RESID 98 (A): 0.068 -0.163 -1.270 1.651 1.021 0.361 RESID 99 (M): -1.855 -0.691 -0.983 2.737 0.981 ----- RESID 100 (G): -5.259 ----- -0.109 -0.069 ----- -0.449 RESID 101 (V): -0.983 -0.571 1.359 2.182 0.413 -0.835 RESID 102 (D): 0.901 -0.411 -1.039 2.697 0.248 -0.111 RESID 103 (G): 3.926 ----- -0.721 -0.067 ----- -0.157 RESID 104 (A): -1.546 -0.031 -1.670 -0.280 0.655 0.451 RESID 105 (N): -0.052 0.113 0.949 0.524 0.769 0.607 RESID 106 (E): 0.819 0.321 -0.324 1.577 1.439 -0.259 RESID 107 (V): 1.232 ----- -0.715 0.799 2.889 0.276 RESID 108 (Y): 1.235 ----- 0.414 0.585 0.063 0.392 RESID 109 (N): -1.149 -0.574 0.458 0.903 -1.670 0.006 RESID 110 (E): -1.407 ----- 0.166 0.412 -2.378 -0.586 RESID 111 (I): -4.551 -1.407 0.486 5.045 -0.538 -1.265 RESID 112 (R): -0.460 ----- 0.451 -1.678 3.195 -0.002 RESID 113 (Q): 1.014 0.522 1.151 0.867 -1.266 0.867 RESID 114 (G): 2.583 ----- -2.401 0.507 ----- -0.276 RESID 115 (Q): -4.567 -0.234 ----- 0.438 -0.056 -0.678 RESID 116 (P): ----- ----- 1.135 2.090 1.152 ----- RESID 117 (I): -0.950 0.118 -0.290 1.673 0.863 -1.926 RESID 118 (G): 0.829 ----- 0.390 0.060 ----- 0.614 RESID 119 (L): -2.867 -0.137 1.769 1.515 1.058 -0.343 RESID 120 (G): 1.309 ----- 1.296 0.647 ----- 0.376 RESID 121 (E): 1.965 0.004 0.248 1.820 1.704 -0.423 RESID 122 (A): -0.344 0.200 0.764 0.979 0.736 0.735 RESID 123 (S): 0.865 0.198 0.465 0.682 0.844 0.098 RESID 124 (N): 2.117 -0.077 -0.266 1.331 0.572 -0.085 RESID 125 (D): -0.252 0.056 -0.245 1.151 -0.027 -0.473 RESID 126 (T): 0.099 -0.137 0.242 1.218 1.042 0.251 RESID 127 (W): 0.459 0.119 0.492 1.783 0.335 0.230 RESID 128 (I): 1.666 0.169 -0.008 1.557 0.586 0.015 RESID 129 (T): 2.213 -0.549 -0.995 1.155 0.915 0.407 RESID 130 (T): -1.189 -0.215 0.692 0.201 0.903 0.101 RESID 131 (K): 2.314 -0.080 0.754 0.565 1.180 0.535 RESID 132 (V): 4.181 -0.236 0.545 2.457 1.134 1.114 RESID 133 (R): -2.999 -0.083 0.328 1.516 1.154 0.669 RESID 134 (S): -1.747 0.146 -0.158 1.207 0.645 -0.223 RESID 135 (Q): 0.839 0.039 0.972 0.351 0.980 0.105 RESID 136 (L): -2.003 ----- -0.635 0.769 0.326 -0.175 RESID 137 (L): -0.634 0.123 0.693 1.313 2.031 -0.701 RESID 138 (T): -1.686 0.245 -0.758 -0.889 1.372 0.177 RESID 139 (S): -3.098 0.072 1.245 -0.729 1.504 -0.346 RESID 140 (D): 0.575 0.087 -0.585 0.522 0.240 -0.050 RESID 141 (L): 0.648 -0.070 0.288 0.957 2.514 0.455 RESID 142 (V): -6.551 0.373 0.402 0.589 1.967 -0.257 RESID 143 (K): -1.721 ----- -0.559 3.182 -1.454 0.010 RESID 144 (S): -0.414 ----- 0.573 0.437 0.704 -0.382 RESID 145 (S): 2.289 -0.164 -0.053 2.325 1.451 0.008 RESID 146 (N): 0.992 0.105 -0.499 -0.592 -0.610 0.315 RESID 147 (V): -0.468 0.012 0.745 2.260 1.200 0.149 RESID 148 (K): -0.408 0.093 0.024 1.706 2.833 0.012 RESID 149 (V): -1.401 -0.308 0.522 1.634 2.488 -0.073 RESID 150 (T): -1.929 -0.196 -1.509 1.055 0.149 -0.597 RESID 151 (T): -1.873 0.143 0.546 1.791 0.026 -0.531 RESID 152 (E): 2.070 ----- ----- 0.713 1.566 0.156 RESID 153 (N): ----- 0.120 2.018 -2.033 0.537 ----- RESID 154 (G): 1.161 ----- -1.838 2.107 ----- 1.045 RESID 155 (E): 0.982 ----- -1.422 0.997 -1.030 -0.331 RESID 156 (V): 2.131 -0.358 -1.003 1.255 1.824 -0.275 RESID 157 (F): -1.422 ----- 0.965 0.357 0.521 0.138 RESID 158 (L): -5.603 ----- -1.366 -0.550 0.131 -1.660 RESID 159 (M): -0.806 -0.622 -0.440 0.478 1.870 ----- RESID 160 (G): -0.201 ----- -0.751 1.115 ----- 0.275 RESID 161 (L): 1.295 0.332 -0.372 1.120 1.478 -0.540 RESID 162 (V): -2.379 0.155 1.609 0.093 3.162 -0.773 RESID 163 (T): -1.434 0.169 0.535 0.792 0.984 -1.023 RESID 164 (E): 0.359 -0.442 0.063 1.069 1.619 0.039 RESID 165 (R): -0.931 -0.101 0.697 1.930 1.420 0.614 RESID 166 (E): 1.181 -0.267 -1.063 0.476 2.962 -0.551 RESID 167 (A): -1.651 -0.719 0.704 0.376 2.509 -0.245 RESID 168 (K): -1.710 0.074 0.120 1.144 1.396 -0.783 RESID 169 (A): -1.575 0.172 0.655 0.913 1.672 -0.053 RESID 170 (A): -2.663 0.016 -0.547 0.991 0.701 0.675 RESID 171 (A): -1.864 0.049 0.262 1.556 1.209 0.002 RESID 172 (D): -1.220 -0.097 1.016 1.090 1.374 0.113 RESID 173 (I): 0.771 -0.238 1.085 3.782 3.022 0.333 RESID 174 (A): -0.057 -0.138 -0.425 1.874 1.731 0.294 RESID 175 (S): -4.718 ----- -0.976 0.778 -0.215 0.523 RESID 176 (R): -1.054 0.138 -0.511 -0.086 1.545 -0.675 RESID 177 (V): -0.226 -0.181 0.833 1.500 0.790 -0.675 RESID 178 (S): 0.894 -0.509 -0.405 2.265 -0.011 0.258 RESID 179 (G): 2.492 ----- -0.067 0.998 ----- 0.086 RESID 180 (V): -3.875 ----- 0.550 2.369 1.273 -0.629 RESID 181 (K): 1.432 -0.094 ----- 1.211 2.018 0.774 RESID 182 (R): -1.517 ----- -0.996 0.972 -0.283 -0.492 RESID 183 (V): 0.438 -0.152 0.090 1.448 -0.392 0.022 RESID 184 (T): 2.262 ----- 0.672 1.307 0.965 0.366 RESID 185 (T): -4.901 -0.560 -0.897 -0.627 0.726 0.097 RESID 186 (A): -1.947 0.049 0.824 1.014 0.185 -0.513 RESID 187 (F): -1.479 -0.050 0.752 3.459 3.040 1.065 RESID 188 (T): 2.979 0.079 -0.496 2.808 0.394 0.606 RESID 189 (F): 1.026 -0.051 0.814 2.033 1.061 0.159 RESID 190 (I): -2.688 -0.016 0.429 1.022 2.336 -0.538 RESID 191 (K): -0.643 0.377 0.843 0.267 2.177 -0.106 RESID 192 (G): 2.668 ----- -0.238 1.568 ----- 0.056 RESID 193 (G): -5.711 ----- 0.130 1.507 ----- 0.442 RESID 194 (L): -2.144 0.242 2.135 1.544 0.934 0.023 RESID 195 (E): -4.023 -0.129 0.595 1.182 0.770 0.255 DATA CS_STAT_INFO N RMS: 2.516 ppm Count: 171 Average Difference: 0.532 +/- 2.466 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 172 Average Difference: 0.060 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 0.928 ppm Count: 170 Average Difference: -0.171 +/- 0.915 ppm DATA CS_STAT_INFO CA RMS: 1.594 ppm Count: 175 Average Difference: -1.156 +/- 1.101 ppm DATA CS_STAT_INFO CB RMS: 1.382 ppm Count: 159 Average Difference: -0.964 +/- 0.993 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 169 Average Difference: -0.015 +/- 0.505 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 21 (A): N 127.789 127.789 131.249 -3.460 RESID 21 (A): HA 4.324 4.324 4.681 -0.357 RESID 21 (A): C 177.168 177.168 176.759 0.409 RESID 21 (A): CA 53.291 53.291 51.576 1.715 RESID 21 (A): CB 20.155 20.155 17.972 2.183 RESID 21 (A): H 8.335 8.335 8.567 -0.232 RESID 22 (A): N 123.346 123.346 125.217 -1.871 RESID 22 (A): HA 4.288 4.288 4.530 -0.242 RESID 22 (A): C 177.313 177.313 176.933 0.380 RESID 22 (A): CA 53.111 53.111 51.801 1.310 RESID 22 (A): CB 20.474 20.474 19.567 0.907 RESID 22 (A): H 8.067 8.067 7.994 0.073 RESID 23 (A): N 123.325 123.325 128.932 -5.607 RESID 23 (A): HA 4.290 4.290 4.622 -0.332 RESID 23 (A): C 177.255 177.255 177.314 -0.059 RESID 23 (A): CA 53.157 53.157 51.534 1.623 RESID 23 (A): CB 20.565 20.565 18.400 2.165 RESID 23 (A): H 8.222 8.222 8.779 -0.557 RESID 24 (V): N 119.719 119.719 123.767 -4.048 RESID 24 (V): HA 3.979 3.979 4.158 -0.179 RESID 24 (V): C 175.486 175.486 175.370 0.116 RESID 24 (V): CA 63.610 63.610 61.754 1.856 RESID 24 (V): CB 33.682 33.682 30.508 3.174 RESID 24 (V): H 8.024 8.024 8.448 -0.424 RESID 25 (V): N 124.681 124.681 122.986 1.695 RESID 25 (V): HA 4.105 4.105 4.183 -0.078 RESID 25 (V): C 176.474 176.474 176.567 -0.093 RESID 25 (V): CA 62.955 62.955 62.381 0.574 RESID 25 (V): CB 33.800 33.800 33.217 0.583 RESID 25 (V): H 8.163 8.163 7.340 0.823 RESID 26 (G): N 114.084 114.084 116.599 -2.515 RESID 26 (G): C 173.504 173.504 174.144 -0.640 RESID 26 (G): CA 45.708 45.708 44.622 1.086 RESID 26 (G): H 8.708 8.708 8.596 0.112 RESID 27 (T): N 112.911 112.911 118.273 -5.362 RESID 27 (T): HA 4.278 4.278 4.448 -0.170 RESID 27 (T): C 174.608 174.608 174.282 0.326 RESID 27 (T): CA 62.387 62.387 62.316 0.071 RESID 27 (T): CB 71.565 71.565 69.207 2.358 RESID 27 (T): H 8.144 8.144 7.881 0.263 RESID 28 (A): N 126.827 126.827 129.608 -2.781 RESID 28 (A): HA 4.361 4.361 4.525 -0.164 RESID 28 (A): C 177.378 177.378 176.239 1.139 RESID 28 (A): CA 53.301 53.301 51.217 2.084 RESID 28 (A): CB 20.067 20.067 20.300 -0.233 RESID 28 (A): H 8.565 8.565 8.515 0.050 RESID 29 (A): N 124.929 124.929 122.961 1.968 RESID 29 (A): HA 4.358 4.358 4.811 -0.453 RESID 29 (A): C 177.686 177.686 177.768 -0.082 RESID 29 (A): CA 53.347 53.347 51.867 1.480 RESID 29 (A): CB 20.121 20.121 18.974 1.147 RESID 29 (A): H 8.561 8.561 8.225 0.336 RESID 30 (V): N 119.449 119.449 121.245 -1.796 RESID 30 (V): HA 4.031 4.031 4.358 -0.327 RESID 30 (V): C 176.732 176.732 176.699 0.033 RESID 30 (V): CA 63.739 63.739 61.750 1.989 RESID 30 (V): CB 33.525 33.525 32.153 1.372 RESID 30 (V): H 8.199 8.199 8.535 -0.336 RESID 31 (G): N 113.570 113.570 111.827 1.743 RESID 31 (G): C 173.927 173.927 173.915 0.012 RESID 31 (G): CA 45.737 45.737 44.688 1.049 RESID 31 (G): H 8.408 8.408 8.267 0.141 RESID 32 (T): N 115.558 115.558 117.853 -2.295 RESID 32 (T): HA 4.390 4.390 4.214 0.176 RESID 32 (T): C 174.286 174.286 174.709 -0.423 RESID 32 (T): CA 62.866 62.866 62.888 -0.022 RESID 32 (T): CB 71.394 71.394 69.483 1.911 RESID 32 (T): H 8.159 8.159 7.663 0.496 RESID 33 (K): N 125.475 125.475 125.257 0.218 RESID 33 (K): HA 4.385 4.385 4.439 -0.054 RESID 33 (K): C 176.047 176.047 175.809 0.238 RESID 33 (K): CA 57.307 57.307 56.075 1.232 RESID 33 (K): CB 34.152 34.152 33.179 0.973 RESID 33 (K): H 8.566 8.566 8.600 -0.034 RESID 34 (A): N 125.792 125.792 124.234 1.558 RESID 34 (A): HA 4.292 4.292 4.520 -0.228 RESID 34 (A): C 177.258 177.258 176.060 1.198 RESID 34 (A): CA 53.174 53.174 51.690 1.484 RESID 34 (A): CB 20.591 20.591 20.311 0.280 RESID 34 (A): H 8.192 8.192 8.209 -0.017 RESID 35 (A): N 123.435 123.435 126.903 -3.468 RESID 35 (A): HA 4.361 4.361 4.704 -0.343 RESID 35 (A): C 177.752 177.752 176.910 0.842 RESID 35 (A): CA 53.530 53.530 51.869 1.661 RESID 35 (A): CB 20.117 20.117 19.291 0.826 RESID 35 (A): H 8.331 8.331 8.363 -0.032 RESID 36 (T): N 113.087 113.087 117.919 -4.832 RESID 36 (T): HA 4.276 4.276 4.277 -0.001 RESID 36 (T): C 174.021 174.021 174.190 -0.169 RESID 36 (T): CA 62.599 62.599 62.813 -0.214 RESID 36 (T): CB 70.801 70.801 69.134 1.667 RESID 36 (T): H 8.011 8.011 8.421 -0.410 RESID 37 (D): N 124.568 124.568 127.222 -2.654 RESID 37 (D): HA 4.897 4.897 4.861 0.036 RESID 37 (D): CA 52.826 52.826 51.421 1.405 RESID 37 (D): CB 42.509 42.509 42.899 -0.390 RESID 37 (D): H 8.385 8.385 8.296 0.089 RESID 38 (P): HA 4.406 4.406 4.356 0.050 RESID 38 (P): C 177.563 177.563 177.364 0.199 RESID 38 (P): CA 64.966 64.966 63.599 1.367 RESID 38 (P): CB 33.137 33.137 32.276 0.861 RESID 39 (R): N 118.650 118.650 118.203 0.447 RESID 39 (R): HA 4.253 4.253 4.074 0.179 RESID 39 (R): C 177.031 177.031 175.785 1.246 RESID 39 (R): CA 57.624 57.624 56.267 1.357 RESID 39 (R): CB 31.158 31.158 29.589 1.569 RESID 39 (R): H 8.447 8.447 8.642 -0.195 RESID 40 (S): N 115.525 115.525 113.589 1.936 RESID 40 (S): HA 4.449 4.449 4.435 0.014 RESID 40 (S): C 174.646 174.646 175.435 -0.789 RESID 40 (S): CA 59.384 59.384 59.627 -0.243 RESID 40 (S): CB 64.705 64.705 63.603 1.102 RESID 40 (S): H 8.069 8.069 8.187 -0.118 RESID 41 (V): N 121.035 121.035 121.701 -0.666 RESID 41 (V): HA 4.135 4.135 4.115 0.020 RESID 41 (V): C 176.664 176.664 175.673 0.991 RESID 41 (V): CA 63.497 63.497 64.010 -0.513 RESID 41 (V): CB 33.529 33.529 32.018 1.511 RESID 41 (V): H 7.945 7.945 8.172 -0.227 RESID 42 (G): N 111.918 111.918 108.076 3.842 RESID 42 (G): C 174.263 174.263 173.609 0.654 RESID 42 (G): CA 46.257 46.257 44.595 1.662 RESID 42 (G): H 8.417 8.417 8.000 0.417 RESID 43 (T): N 114.612 114.612 116.058 -1.446 RESID 43 (T): HA 4.276 4.276 4.302 -0.026 RESID 43 (T): C 174.296 174.296 174.554 -0.258 RESID 43 (T): CA 62.747 62.747 62.851 -0.104 RESID 43 (T): CB 70.787 70.787 68.293 2.494 RESID 43 (T): H 8.022 8.022 8.414 -0.392 RESID 44 (Q): N 123.904 123.904 127.732 -3.828 RESID 44 (Q): HA 4.363 4.363 4.584 -0.221 RESID 44 (Q): C 175.572 175.572 174.622 0.950 RESID 44 (Q): CA 56.331 56.331 55.369 0.962 RESID 44 (Q): CB 30.324 30.324 29.101 1.223 RESID 44 (Q): H 8.449 8.449 8.742 -0.293 RESID 45 (V): N 123.584 123.584 118.402 5.182 RESID 45 (V): HA 4.157 4.157 4.373 -0.216 RESID 45 (V): C 175.015 175.015 175.306 -0.291 RESID 45 (V): CA 62.374 62.374 60.752 1.622 RESID 45 (V): CB 34.335 34.335 32.917 1.418 RESID 45 (V): H 8.436 8.436 7.564 0.872 RESID 46 (D): N 125.417 125.417 123.024 2.393 RESID 46 (D): HA 4.472 4.472 4.806 -0.334 RESID 46 (D): C 175.617 175.617 176.170 -0.553 RESID 46 (D): CA 55.283 55.283 53.078 2.205 RESID 46 (D): CB 42.855 42.855 44.269 -1.414 RESID 46 (D): H 8.319 8.319 8.326 -0.007 RESID 47 (D): N 122.000 122.000 126.733 -4.733 RESID 47 (D): HA 4.237 4.237 4.348 -0.111 RESID 47 (D): C 177.746 177.746 178.073 -0.327 RESID 47 (D): CA 58.855 58.855 57.844 1.011 RESID 47 (D): CB 41.971 41.971 40.710 1.261 RESID 47 (D): H 8.461 8.461 8.789 -0.328 RESID 48 (G): N 106.617 106.617 107.366 -0.749 RESID 48 (G): C 176.805 176.805 176.105 0.700 RESID 48 (G): CA 48.034 48.034 47.268 0.766 RESID 48 (G): H 8.474 8.474 8.336 0.138 RESID 49 (T): N 119.992 119.992 119.903 0.089 RESID 49 (T): HA 3.901 3.901 3.970 -0.069 RESID 49 (T): C 176.215 176.215 176.472 -0.257 RESID 49 (T): CA 67.179 67.179 67.351 -0.172 RESID 49 (T): CB 68.770 68.770 68.746 0.023 RESID 49 (T): H 7.923 7.923 8.299 -0.376 RESID 50 (L): N 123.588 123.588 121.769 1.819 RESID 50 (L): HA 3.935 3.935 3.994 -0.059 RESID 50 (L): C 178.218 178.218 178.324 -0.106 RESID 50 (L): CA 59.300 59.300 58.370 0.930 RESID 50 (L): CB 41.767 41.767 41.498 0.269 RESID 50 (L): H 8.344 8.344 8.245 0.099 RESID 51 (E): N 117.872 117.872 119.936 -2.064 RESID 51 (E): HA 3.559 3.559 3.989 -0.430 RESID 51 (E): C 178.893 178.893 179.424 -0.531 RESID 51 (E): CA 61.399 61.399 60.065 1.334 RESID 51 (E): CB 29.881 29.881 29.800 0.081 RESID 51 (E): H 8.308 8.308 8.236 0.072 RESID 52 (V): N 119.174 119.174 119.382 -0.208 RESID 52 (V): HA 3.750 3.750 3.586 0.164 RESID 52 (V): C 179.479 179.479 177.854 1.625 RESID 52 (V): CA 67.576 67.576 67.614 -0.038 RESID 52 (V): CB 32.675 32.675 31.783 0.892 RESID 52 (V): H 7.759 7.759 8.651 -0.892 RESID 53 (R): N 121.213 121.213 119.787 1.426 RESID 53 (R): HA 4.084 4.084 4.066 0.018 RESID 53 (R): C 180.414 180.414 178.320 2.094 RESID 53 (R): CA 60.850 60.850 59.602 1.248 RESID 53 (R): CB 32.440 32.440 29.550 2.890 RESID 53 (R): H 8.619 8.619 7.805 0.814 RESID 54 (V): N 120.336 120.336 116.085 4.251 RESID 54 (V): HA 3.720 3.720 3.840 -0.120 RESID 54 (V): C 177.448 177.448 177.247 0.201 RESID 54 (V): CA 67.747 67.747 65.544 2.203 RESID 54 (V): CB 32.504 32.504 31.497 1.007 RESID 54 (V): H 8.789 8.789 8.137 0.652 RESID 55 (N): N 118.616 118.616 120.450 -1.834 RESID 55 (N): HA 4.343 4.343 4.387 -0.044 RESID 55 (N): C 178.677 178.677 177.404 1.273 RESID 55 (N): CA 58.322 58.322 57.170 1.152 RESID 55 (N): CB 39.679 39.679 38.745 0.934 RESID 55 (N): H 8.691 8.691 8.546 0.145 RESID 56 (S): N 115.419 115.419 116.946 -1.527 RESID 56 (S): HA 4.159 4.159 4.186 -0.027 RESID 56 (S): C 176.564 176.564 176.349 0.215 RESID 56 (S): CA 62.591 62.591 61.957 0.634 RESID 56 (S): CB 63.682 63.682 62.950 0.732 RESID 56 (S): H 8.744 8.744 8.355 0.389 RESID 57 (A): N 124.318 124.318 124.176 0.142 RESID 57 (A): HA 4.107 4.107 4.100 0.007 RESID 57 (A): C 180.741 180.741 179.321 1.420 RESID 57 (A): CA 56.307 56.307 54.835 1.472 RESID 57 (A): CB 19.296 19.296 18.353 0.943 RESID 57 (A): H 7.638 7.638 7.875 -0.237 RESID 58 (L): N 118.543 118.543 118.199 0.344 RESID 58 (L): HA 3.974 3.974 3.987 -0.013 RESID 58 (L): C 178.656 178.656 177.933 0.723 RESID 58 (L): CA 59.108 59.108 57.983 1.125 RESID 58 (L): CB 42.838 42.838 42.322 0.516 RESID 58 (L): H 8.392 8.392 8.000 0.392 RESID 59 (S): N 110.851 110.851 110.680 0.171 RESID 59 (S): HA 4.122 4.122 4.226 -0.104 RESID 59 (S): C 174.223 174.223 175.814 -1.591 RESID 59 (S): CA 61.658 61.658 60.959 0.699 RESID 59 (S): CB 64.420 64.420 63.214 1.206 RESID 59 (S): H 7.832 7.832 7.792 0.040 RESID 60 (K): N 118.073 118.073 120.540 -2.467 RESID 60 (K): HA 4.157 4.157 4.196 -0.039 RESID 60 (K): C 176.340 176.340 176.722 -0.382 RESID 60 (K): CA 57.565 57.565 57.958 -0.393 RESID 60 (K): CB 33.415 33.415 32.823 0.592 RESID 60 (K): H 7.073 7.073 7.430 -0.357 RESID 61 (D): N 121.471 121.471 120.251 1.220 RESID 61 (D): HA 4.697 4.697 4.661 0.036 RESID 61 (D): C 174.671 174.671 176.377 -1.706 RESID 61 (D): CA 54.534 54.534 54.545 -0.011 RESID 61 (D): CB 43.767 43.767 41.854 1.913 RESID 61 (D): H 7.517 7.517 7.726 -0.209 RESID 62 (E): N 125.751 125.751 128.332 -2.581 RESID 62 (E): HA 3.910 3.910 3.931 -0.021 RESID 62 (E): C 178.138 178.138 177.776 0.362 RESID 62 (E): CA 60.448 60.448 59.262 1.186 RESID 62 (E): CB 30.782 30.782 29.827 0.955 RESID 62 (E): H 8.682 8.682 8.780 -0.098 RESID 63 (Q): N 117.838 117.838 117.395 0.443 RESID 63 (Q): HA 4.121 4.121 4.105 0.016 RESID 63 (Q): C 178.380 178.380 178.418 -0.038 RESID 63 (Q): CA 60.271 60.271 58.299 1.972 RESID 63 (Q): CB 29.815 29.815 28.347 1.468 RESID 63 (Q): H 8.064 8.064 7.799 0.265 RESID 64 (I): N 121.112 121.112 120.631 0.481 RESID 64 (I): HA 3.428 3.428 3.775 -0.347 RESID 64 (I): C 177.601 177.601 177.135 0.466 RESID 64 (I): CA 67.211 67.211 64.804 2.407 RESID 64 (I): CB 38.348 38.348 38.289 0.059 RESID 64 (I): H 8.421 8.421 8.274 0.147 RESID 65 (K): N 116.289 116.289 116.390 -0.101 RESID 65 (K): HA 4.088 4.088 4.617 -0.529 RESID 65 (K): C 178.269 178.269 177.104 1.165 RESID 65 (K): CA 59.040 59.040 57.007 2.033 RESID 65 (K): CB 33.345 33.345 32.290 1.055 RESID 65 (K): H 8.016 8.016 7.620 0.396 RESID 66 (K): N 115.520 115.520 121.436 -5.916 RESID 66 (K): HA 4.324 4.324 4.248 0.076 RESID 66 (K): C 178.543 178.543 177.554 0.989 RESID 66 (K): CA 59.184 59.184 58.800 0.384 RESID 66 (K): CB 35.252 35.252 33.210 2.042 RESID 66 (K): H 7.764 7.764 7.742 0.022 RESID 67 (E): N 115.048 115.048 114.909 0.139 RESID 67 (E): HA 4.459 4.459 4.505 -0.046 RESID 67 (E): C 175.334 175.334 175.004 0.330 RESID 67 (E): CA 58.002 58.002 55.802 2.200 RESID 67 (E): CB 33.301 33.301 32.043 1.258 RESID 67 (E): H 8.331 8.331 7.784 0.547 RESID 68 (A): N 119.016 119.016 122.323 -3.307 RESID 68 (A): HA 5.003 5.003 4.599 0.404 RESID 68 (A): C 174.999 174.999 175.332 -0.333 RESID 68 (A): CA 50.847 50.847 50.844 0.003 RESID 68 (A): CB 23.074 23.074 22.169 0.905 RESID 68 (A): H 7.870 7.870 7.394 0.476 RESID 69 (R): N 122.196 122.196 121.170 1.026 RESID 69 (R): HA 4.382 4.382 4.829 -0.447 RESID 69 (R): C 173.247 173.247 173.824 -0.577 RESID 69 (R): CA 56.591 56.591 55.566 1.025 RESID 69 (R): CB 33.540 33.540 33.472 0.068 RESID 69 (R): H 8.562 8.562 8.883 -0.321 RESID 70 (I): N 125.388 125.388 125.148 0.240 RESID 70 (I): HA 4.855 4.855 4.529 0.326 RESID 70 (I): C 174.775 174.775 174.938 -0.163 RESID 70 (I): CA 60.378 60.378 59.990 0.388 RESID 70 (I): CB 41.422 41.422 40.259 1.163 RESID 70 (I): H 8.211 8.211 8.379 -0.168 RESID 71 (N): N 126.356 126.356 123.967 2.389 RESID 71 (N): HA 5.169 5.169 5.048 0.121 RESID 71 (N): C 172.962 172.962 173.868 -0.906 RESID 71 (N): CA 52.569 52.569 52.067 0.502 RESID 71 (N): CB 42.743 42.743 41.379 1.364 RESID 71 (N): H 9.211 9.211 8.991 0.220 RESID 72 (V): N 119.007 119.007 120.678 -1.671 RESID 72 (V): HA 4.887 4.887 4.648 0.239 RESID 72 (V): C 175.226 175.226 175.007 0.219 RESID 72 (V): CA 61.602 61.602 60.322 1.280 RESID 72 (V): CB 36.098 36.098 32.526 3.572 RESID 72 (V): H 8.300 8.300 8.476 -0.176 RESID 73 (T): N 123.404 123.404 121.609 1.795 RESID 73 (T): HA 4.684 4.684 4.682 0.002 RESID 73 (T): C 171.621 171.621 172.828 -1.207 RESID 73 (T): CA 62.043 62.043 61.241 0.802 RESID 73 (T): CB 72.668 72.668 71.916 0.752 RESID 73 (T): H 8.601 8.601 9.041 -0.440 RESID 74 (A): N 129.797 129.797 127.103 2.694 RESID 74 (A): HA 5.725 5.725 5.188 0.537 RESID 74 (A): C 176.399 176.399 175.626 0.773 RESID 74 (A): CA 50.702 50.702 50.862 -0.160 RESID 74 (A): CB 24.470 24.470 22.313 2.157 RESID 74 (A): H 10.017 10.017 8.606 1.411 RESID 75 (Y): N 119.098 119.098 121.418 -2.320 RESID 75 (Y): HA 4.612 4.612 5.104 -0.492 RESID 75 (Y): C 174.901 174.901 174.662 0.239 RESID 75 (Y): CA 59.532 59.532 57.328 2.204 RESID 75 (Y): CB 41.521 41.521 41.851 -0.330 RESID 75 (Y): H 8.929 8.929 8.556 0.373 RESID 76 (Q): N 130.882 130.882 124.539 6.343 RESID 76 (Q): HA 3.727 3.727 3.950 -0.223 RESID 76 (Q): C 176.768 176.768 174.795 1.973 RESID 76 (Q): CA 57.026 57.026 57.609 -0.583 RESID 76 (Q): CB 27.602 27.602 27.314 0.288 RESID 76 (Q): H 10.082 10.082 9.224 0.858 RESID 77 (G): N 106.396 106.396 103.968 2.428 RESID 77 (G): C 173.173 173.173 173.375 -0.202 RESID 77 (G): CA 46.664 46.664 44.726 1.938 RESID 77 (G): H 9.218 9.218 8.139 1.079 RESID 78 (K): N 121.088 121.088 120.111 0.977 RESID 78 (K): HA 4.891 4.891 4.942 -0.051 RESID 78 (K): C 175.585 175.585 175.213 0.372 RESID 78 (K): CA 56.458 56.458 54.079 2.379 RESID 78 (K): CB 33.459 33.459 34.381 -0.922 RESID 78 (K): H 7.964 7.964 7.427 0.537 RESID 79 (V): N 122.912 122.912 118.262 4.650 RESID 79 (V): HA 4.309 4.309 4.808 -0.499 RESID 79 (V): C 172.662 172.662 174.395 -1.733 RESID 79 (V): CA 62.667 62.667 60.770 1.897 RESID 79 (V): CB 35.267 35.267 33.838 1.429 RESID 79 (V): H 8.898 8.898 8.483 0.415 RESID 80 (L): N 131.036 131.036 127.542 3.494 RESID 80 (L): HA 4.937 4.937 5.594 -0.657 RESID 80 (L): C 174.406 174.406 174.380 0.026 RESID 80 (L): CA 54.962 54.962 53.581 1.381 RESID 80 (L): CB 45.283 45.283 45.692 -0.409 RESID 80 (L): H 9.508 9.508 9.209 0.299 RESID 81 (L): N 124.583 124.583 126.266 -1.683 RESID 81 (L): HA 4.888 4.888 5.600 -0.712 RESID 81 (L): C 174.480 174.480 175.588 -1.108 RESID 81 (L): CA 53.850 53.850 53.165 0.685 RESID 81 (L): CB 44.127 44.127 44.790 -0.663 RESID 81 (L): H 8.364 8.364 9.277 -0.913 RESID 82 (V): N 113.407 113.407 115.141 -1.734 RESID 82 (V): HA 4.131 4.131 5.457 -1.326 RESID 82 (V): C 173.952 173.952 175.388 -1.436 RESID 82 (V): CA 58.973 58.973 59.449 -0.476 RESID 82 (V): CB 35.546 35.546 35.508 0.038 RESID 82 (V): H 8.180 8.180 8.475 -0.295 RESID 83 (G): N 107.677 107.677 109.721 -2.044 RESID 83 (G): C 174.886 174.886 171.773 3.113 RESID 83 (G): CA 44.504 44.504 46.161 -1.657 RESID 83 (G): H 9.662 9.662 8.223 1.439 RESID 84 (Q): N 123.584 123.584 120.425 3.159 RESID 84 (Q): C 174.350 174.350 173.787 0.563 RESID 84 (Q): CA 56.850 56.850 54.440 2.410 RESID 84 (Q): CB 33.853 33.853 32.872 0.981 RESID 84 (Q): H 9.057 9.057 8.695 0.362 RESID 85 (S): N 114.430 114.430 120.412 -5.982 RESID 85 (S): CA 62.782 62.782 55.578 7.204 RESID 85 (S): CB 67.222 67.222 64.708 2.514 RESID 85 (S): H 8.366 8.366 8.632 -0.266 RESID 86 (P): HA 4.354 4.354 4.447 -0.093 RESID 86 (P): C 175.810 175.810 175.702 0.108 RESID 86 (P): CA 65.003 65.003 64.225 0.777 RESID 86 (P): CB 33.354 33.354 32.307 1.047 RESID 87 (N): N 112.562 112.562 113.757 -1.195 RESID 87 (N): HA 4.898 4.898 4.781 0.117 RESID 87 (N): C 175.699 175.699 174.795 0.904 RESID 87 (N): CA 53.244 53.244 52.134 1.110 RESID 87 (N): CB 42.290 42.290 41.071 1.219 RESID 87 (N): H 7.400 7.400 7.501 -0.101 RESID 88 (A): N 127.024 127.024 126.186 0.838 RESID 88 (A): HA 4.042 4.042 4.396 -0.354 RESID 88 (A): C 179.540 179.540 178.859 0.681 RESID 88 (A): CA 55.607 55.607 54.565 1.042 RESID 88 (A): CB 19.528 19.528 19.030 0.498 RESID 88 (A): H 9.111 9.111 8.640 0.471 RESID 89 (E): N 120.709 120.709 119.334 1.375 RESID 89 (E): HA 4.060 4.060 4.064 -0.004 RESID 89 (E): C 179.667 179.667 178.787 0.880 RESID 89 (E): CA 60.707 60.707 59.211 1.496 RESID 89 (E): CB 29.721 29.721 28.719 1.002 RESID 89 (E): H 8.527 8.527 8.907 -0.380 RESID 90 (L): N 119.223 119.223 119.808 -0.585 RESID 90 (L): HA 3.940 3.940 4.054 -0.114 RESID 90 (L): C 178.643 178.643 179.047 -0.404 RESID 90 (L): CA 58.650 58.650 57.669 0.981 RESID 90 (L): CB 41.765 41.765 41.897 -0.132 RESID 90 (L): H 7.949 7.949 7.447 0.502 RESID 91 (S): N 112.668 112.668 115.090 -2.422 RESID 91 (S): HA 3.942 3.942 4.153 -0.211 RESID 91 (S): C 175.678 175.678 176.534 -0.856 RESID 91 (S): CA 61.372 61.372 61.709 -0.337 RESID 91 (S): CB 63.564 63.564 62.842 0.722 RESID 91 (S): H 6.922 6.922 7.539 -0.617 RESID 92 (A): N 122.203 122.203 124.778 -2.575 RESID 92 (A): HA 3.862 3.862 4.060 -0.198 RESID 92 (A): C 180.831 180.831 179.039 1.792 RESID 92 (A): CA 56.045 56.045 55.171 0.874 RESID 92 (A): CB 18.894 18.894 18.123 0.771 RESID 92 (A): H 7.787 7.787 8.626 -0.839 RESID 93 (R): N 120.613 120.613 119.041 1.572 RESID 93 (R): HA 4.026 4.026 4.110 -0.084 RESID 93 (R): C 177.924 177.924 178.038 -0.114 RESID 93 (R): CA 60.429 60.429 59.188 1.241 RESID 93 (R): CB 31.583 31.583 30.250 1.333 RESID 93 (R): H 8.112 8.112 8.141 -0.029 RESID 94 (A): N 121.200 121.200 121.802 -0.602 RESID 94 (A): HA 3.754 3.754 3.945 -0.191 RESID 94 (A): C 178.440 178.440 179.075 -0.635 RESID 94 (A): CA 56.029 56.029 55.373 0.656 RESID 94 (A): CB 19.176 19.176 18.146 1.030 RESID 94 (A): H 8.101 8.101 8.175 -0.074 RESID 95 (K): N 116.685 116.685 119.115 -2.430 RESID 95 (K): HA 3.641 3.641 3.885 -0.244 RESID 95 (K): C 177.153 177.153 178.640 -1.487 RESID 95 (K): CA 61.094 61.094 59.699 1.395 RESID 95 (K): CB 33.135 33.135 32.362 0.773 RESID 95 (K): H 7.599 7.599 7.984 -0.385 RESID 96 (Q): N 118.337 118.337 117.498 0.839 RESID 96 (Q): HA 3.946 3.946 4.104 -0.158 RESID 96 (Q): C 179.334 179.334 179.009 0.325 RESID 96 (Q): CA 59.940 59.940 58.245 1.695 RESID 96 (Q): CB 29.294 29.294 28.501 0.793 RESID 96 (Q): H 7.754 7.754 7.998 -0.244 RESID 97 (I): N 120.633 120.633 119.842 0.791 RESID 97 (I): C 179.622 179.622 177.765 1.857 RESID 97 (I): CA 66.266 66.266 62.148 4.118 RESID 97 (I): CB 39.275 39.275 36.645 2.631 RESID 97 (I): H 8.566 8.566 8.115 0.451 RESID 98 (A): N 122.084 122.084 122.245 -0.161 RESID 98 (A): HA 3.883 3.883 4.043 -0.160 RESID 98 (A): C 177.663 177.663 178.294 -0.631 RESID 98 (A): CA 56.537 56.537 54.674 1.863 RESID 98 (A): CB 20.412 20.412 19.391 1.021 RESID 98 (A): H 8.268 8.268 7.959 0.309 RESID 99 (M): N 112.053 112.053 113.705 -1.652 RESID 99 (M): HA 3.886 3.886 4.498 -0.612 RESID 99 (M): C 177.095 177.095 177.959 -0.864 RESID 99 (M): CA 58.750 58.750 56.201 2.549 RESID 99 (M): CB 34.591 34.591 33.690 0.901 RESID 100 (G): N 104.372 104.372 108.695 -4.323 RESID 100 (G): C 174.134 174.134 173.996 0.138 RESID 100 (G): CA 45.739 45.739 45.189 0.550 RESID 100 (G): H 7.509 7.509 7.735 -0.226 RESID 101 (V): N 122.787 122.787 123.277 -0.490 RESID 101 (V): HA 3.795 3.795 4.240 -0.445 RESID 101 (V): C 175.927 175.927 174.726 1.201 RESID 101 (V): CA 63.507 63.507 61.938 1.569 RESID 101 (V): CB 32.522 32.522 32.990 -0.468 RESID 101 (V): H 7.289 7.289 8.179 -0.890 RESID 102 (D): N 129.235 129.235 127.508 1.727 RESID 102 (D): HA 4.265 4.265 4.857 -0.592 RESID 102 (D): C 175.482 175.482 176.217 -0.735 RESID 102 (D): CA 57.152 57.152 54.285 2.868 RESID 102 (D): CB 41.565 41.565 41.424 0.141 RESID 102 (D): H 8.546 8.546 8.849 -0.303 RESID 103 (G): N 113.812 113.812 106.643 7.169 RESID 103 (G): C 173.605 173.605 173.954 -0.349 RESID 103 (G): CA 45.623 45.623 45.497 0.126 RESID 103 (G): H 8.500 8.500 8.431 0.069 RESID 104 (A): N 122.115 122.115 124.049 -1.934 RESID 104 (A): HA 4.270 4.270 4.160 0.110 RESID 104 (A): C 175.845 175.845 177.214 -1.369 RESID 104 (A): CA 52.204 52.204 52.216 -0.012 RESID 104 (A): CB 19.199 19.199 18.834 0.365 RESID 104 (A): H 7.714 7.714 7.918 -0.204 RESID 105 (N): N 123.360 123.360 122.363 0.997 RESID 105 (N): HA 4.791 4.791 4.617 0.174 RESID 105 (N): C 176.087 176.087 174.651 1.436 RESID 105 (N): CA 55.426 55.426 54.312 1.114 RESID 105 (N): CB 40.684 40.684 39.595 1.089 RESID 105 (N): H 9.144 9.144 8.837 0.307 RESID 106 (E): N 118.819 118.819 118.158 0.661 RESID 106 (E): HA 4.877 4.877 4.479 0.398 RESID 106 (E): C 174.076 174.076 173.923 0.153 RESID 106 (E): CA 56.775 56.775 55.293 1.482 RESID 106 (E): CB 34.853 34.853 31.871 2.982 RESID 106 (E): H 7.725 7.725 8.146 -0.421 RESID 107 (V): N 122.777 122.777 122.762 0.015 RESID 107 (V): C 174.360 174.360 174.165 0.195 RESID 107 (V): CA 61.740 61.740 60.708 1.032 RESID 107 (V): CB 35.769 35.769 33.935 1.834 RESID 107 (V): H 8.681 8.681 8.309 0.372 RESID 108 (Y): N 128.545 128.545 128.199 0.346 RESID 108 (Y): C 174.442 174.442 174.047 0.395 RESID 108 (Y): CA 57.327 57.327 56.593 0.734 RESID 108 (Y): CB 40.611 40.611 39.440 1.171 RESID 108 (Y): H 9.594 9.594 9.393 0.201 RESID 109 (N): N 121.787 121.787 122.905 -1.118 RESID 109 (N): HA 4.892 4.892 5.668 -0.776 RESID 109 (N): C 174.608 174.608 174.394 0.214 RESID 109 (N): CA 52.984 52.984 51.801 1.183 RESID 109 (N): CB 39.208 39.208 41.605 -2.397 RESID 109 (N): H 8.899 8.899 8.853 0.046 RESID 110 (E): N 126.212 126.212 125.548 0.664 RESID 110 (E): C 174.859 174.859 175.293 -0.434 RESID 110 (E): CA 54.985 54.985 54.895 0.090 RESID 110 (E): CB 30.059 30.059 32.110 -2.051 RESID 110 (E): H 8.586 8.586 9.042 -0.456 RESID 111 (I): N 120.638 120.638 125.078 -4.440 RESID 111 (I): HA 3.385 3.385 4.788 -1.403 RESID 111 (I): C 177.395 177.395 176.379 1.016 RESID 111 (I): CA 64.041 64.041 59.282 4.759 RESID 111 (I): CB 38.786 38.786 37.887 0.899 RESID 111 (I): H 7.510 7.510 8.976 -1.466 RESID 112 (R): N 128.288 128.288 129.951 -1.663 RESID 112 (R): C 175.255 175.255 175.066 0.189 RESID 112 (R): CA 53.742 53.742 56.051 -2.309 RESID 112 (R): CB 31.351 31.351 28.599 2.752 RESID 112 (R): H 8.382 8.382 8.526 -0.144 RESID 113 (Q): N 121.245 121.245 121.483 -0.238 RESID 113 (Q): HA 4.960 4.960 4.550 0.410 RESID 113 (Q): C 176.722 176.722 176.103 0.619 RESID 113 (Q): CA 56.227 56.227 55.205 1.022 RESID 113 (Q): CB 29.898 29.898 31.010 -1.112 RESID 113 (Q): H 8.565 8.565 7.929 0.636 RESID 114 (G): N 115.185 115.185 112.660 2.525 RESID 114 (G): C 171.061 171.061 173.908 -2.847 RESID 114 (G): CA 45.317 45.317 45.540 -0.223 RESID 114 (G): H 8.151 8.151 8.539 -0.388 RESID 115 (Q): N 115.852 115.852 122.415 -6.563 RESID 115 (Q): HA 4.484 4.484 4.777 -0.293 RESID 115 (Q): CA 54.033 54.033 53.571 0.462 RESID 115 (Q): CB 29.558 29.558 30.475 -0.917 RESID 115 (Q): H 7.903 7.903 8.368 -0.465 RESID 116 (P): C 177.337 177.337 177.685 -0.348 RESID 116 (P): CA 64.336 64.336 62.018 2.318 RESID 116 (P): CB 33.714 33.714 32.787 0.927 RESID 117 (I): N 118.035 118.035 119.252 -1.217 RESID 117 (I): HA 4.245 4.245 3.873 0.372 RESID 117 (I): C 175.481 175.481 176.068 -0.587 RESID 117 (I): CA 62.714 62.714 63.372 -0.658 RESID 117 (I): CB 39.312 39.312 38.270 1.042 RESID 117 (I): H 7.235 7.235 8.648 -1.413 RESID 118 (G): N 106.683 106.683 103.769 2.914 RESID 118 (G): C 174.367 174.367 173.939 0.428 RESID 118 (G): CA 44.869 44.869 44.475 0.394 RESID 118 (G): H 8.117 8.117 7.513 0.604 RESID 119 (L): N 118.761 118.761 121.679 -2.918 RESID 119 (L): HA 4.072 4.072 4.162 -0.090 RESID 119 (L): C 180.666 180.666 178.966 1.700 RESID 119 (L): CA 58.816 58.816 57.287 1.529 RESID 119 (L): CB 43.027 43.027 41.990 1.037 RESID 119 (L): H 8.388 8.388 8.702 -0.314 RESID 120 (G): N 109.088 109.088 106.999 2.089 RESID 120 (G): C 177.039 177.039 176.089 0.950 RESID 120 (G): CA 47.986 47.986 47.250 0.736 RESID 120 (G): H 8.921 8.921 8.520 0.401 RESID 121 (E): N 123.826 123.826 121.393 2.433 RESID 121 (E): HA 4.127 4.127 4.085 0.042 RESID 121 (E): C 178.795 178.795 178.556 0.239 RESID 121 (E): CA 60.744 60.744 58.287 2.457 RESID 121 (E): CB 30.620 30.620 28.728 1.892 RESID 121 (E): H 8.173 8.173 8.521 -0.348 RESID 122 (A): N 122.626 122.626 124.594 -1.968 RESID 122 (A): HA 4.205 4.205 3.926 0.279 RESID 122 (A): C 180.721 180.721 179.783 0.938 RESID 122 (A): CA 56.059 56.059 55.329 0.730 RESID 122 (A): CB 19.080 19.080 18.235 0.845 RESID 122 (A): H 8.443 8.443 7.928 0.515 RESID 123 (S): N 114.755 114.755 113.621 1.134 RESID 123 (S): HA 4.381 4.381 4.132 0.249 RESID 123 (S): C 177.353 177.353 176.710 0.643 RESID 123 (S): CA 62.656 62.656 62.179 0.476 RESID 123 (S): CB 63.438 63.438 62.744 0.694 RESID 123 (S): H 8.349 8.349 7.725 0.624 RESID 124 (N): N 122.791 122.791 120.192 2.599 RESID 124 (N): HA 4.669 4.669 4.772 -0.103 RESID 124 (N): C 176.973 176.973 177.068 -0.095 RESID 124 (N): CA 57.570 57.570 55.178 2.392 RESID 124 (N): CB 39.520 39.520 38.647 0.873 RESID 124 (N): H 7.759 7.759 7.655 0.104 RESID 125 (D): N 121.109 121.109 121.241 -0.132 RESID 125 (D): HA 4.448 4.448 4.324 0.124 RESID 125 (D): C 178.314 178.314 178.483 -0.169 RESID 125 (D): CA 58.905 58.905 57.899 1.006 RESID 125 (D): CB 40.895 40.895 40.799 0.096 RESID 125 (D): H 8.176 8.176 8.626 -0.450 RESID 126 (T): N 115.915 115.915 115.474 0.441 RESID 126 (T): HA 3.987 3.987 4.153 -0.166 RESID 126 (T): C 176.741 176.741 176.075 0.666 RESID 126 (T): CA 67.650 67.650 66.534 1.116 RESID 126 (T): CB 69.683 69.683 68.828 0.855 RESID 126 (T): H 7.896 7.896 7.531 0.365 RESID 127 (W): N 124.991 124.991 124.767 0.224 RESID 127 (W): HA 4.431 4.431 4.274 0.157 RESID 127 (W): C 178.246 178.246 177.683 0.563 RESID 127 (W): CA 61.962 61.962 59.971 1.991 RESID 127 (W): CB 29.875 29.875 29.775 0.100 RESID 127 (W): H 7.885 7.885 7.569 0.316 RESID 128 (I): N 121.564 121.564 119.736 1.828 RESID 128 (I): HA 3.294 3.294 3.170 0.124 RESID 128 (I): C 177.992 177.992 178.180 -0.188 RESID 128 (I): CA 67.452 67.452 65.702 1.750 RESID 128 (I): CB 38.461 38.461 37.935 0.526 RESID 128 (I): H 8.767 8.767 8.817 -0.050 RESID 129 (T): N 118.077 118.077 115.823 2.254 RESID 129 (T): HA 3.450 3.450 3.930 -0.480 RESID 129 (T): C 175.846 175.846 176.654 -0.808 RESID 129 (T): CA 68.366 68.366 67.767 0.599 RESID 129 (T): CB 69.176 69.176 68.348 0.828 RESID 129 (T): H 8.748 8.748 8.424 0.324 RESID 130 (T): N 116.905 116.905 117.812 -0.907 RESID 130 (T): HA 3.783 3.783 3.969 -0.186 RESID 130 (T): C 176.583 176.583 175.989 0.594 RESID 130 (T): CA 67.805 67.805 67.229 0.576 RESID 130 (T): CB 69.648 69.648 68.859 0.789 RESID 130 (T): H 8.059 8.059 7.840 0.219 RESID 131 (K): N 124.221 124.221 121.789 2.432 RESID 131 (K): HA 3.904 3.904 3.951 -0.047 RESID 131 (K): C 179.483 179.483 178.957 0.526 RESID 131 (K): CA 59.847 59.847 59.322 0.525 RESID 131 (K): CB 32.891 32.891 31.665 1.226 RESID 131 (K): H 8.146 8.146 7.740 0.406 RESID 132 (V): N 120.235 120.235 116.398 3.837 RESID 132 (V): HA 3.349 3.349 3.730 -0.381 RESID 132 (V): C 178.101 178.101 177.710 0.391 RESID 132 (V): CA 68.299 68.299 65.046 3.253 RESID 132 (V): CB 32.609 32.609 30.748 1.861 RESID 132 (V): H 9.176 9.176 8.107 1.069 RESID 133 (R): N 117.544 117.544 121.227 -3.683 RESID 133 (R): HA 3.797 3.797 3.859 -0.062 RESID 133 (R): C 178.925 178.925 178.535 0.390 RESID 133 (R): CA 61.552 61.552 60.266 1.286 RESID 133 (R): CB 31.128 31.128 30.047 1.081 RESID 133 (R): H 8.690 8.690 8.180 0.510 RESID 134 (S): N 113.254 113.254 115.759 -2.505 RESID 134 (S): HA 4.210 4.210 4.076 0.134 RESID 134 (S): C 176.870 176.870 177.332 -0.462 RESID 134 (S): CA 62.751 62.751 62.468 0.283 RESID 134 (S): CB 63.623 63.623 62.718 0.906 RESID 134 (S): H 8.074 8.074 8.536 -0.462 RESID 135 (Q): N 120.359 120.359 120.790 -0.431 RESID 135 (Q): HA 4.130 4.130 4.067 0.063 RESID 135 (Q): C 179.464 179.464 178.497 0.967 RESID 135 (Q): CA 58.853 58.853 58.845 0.008 RESID 135 (Q): CB 29.922 29.922 28.793 1.129 RESID 135 (Q): H 7.944 7.944 8.113 -0.169 RESID 136 (L): N 120.435 120.435 121.177 -0.742 RESID 136 (L): C 178.802 178.802 179.895 -1.093 RESID 136 (L): CA 59.153 59.153 57.891 1.262 RESID 136 (L): CB 42.362 42.362 41.921 0.441 RESID 136 (L): H 8.456 8.456 8.181 0.275 RESID 137 (L): N 116.989 116.989 117.816 -0.827 RESID 137 (L): HA 4.189 4.189 4.048 0.141 RESID 137 (L): C 178.647 178.647 178.757 -0.110 RESID 137 (L): CA 58.269 58.269 57.305 0.964 RESID 137 (L): CB 43.184 43.184 41.644 1.540 RESID 137 (L): H 7.714 7.714 8.483 -0.769 RESID 138 (T): N 107.380 107.380 112.338 -4.958 RESID 138 (T): HA 4.276 4.276 4.097 0.179 RESID 138 (T): C 174.668 174.668 174.856 -0.188 RESID 138 (T): CA 63.230 63.230 64.715 -1.485 RESID 138 (T): CB 70.329 70.329 68.834 1.495 RESID 138 (T): H 7.450 7.450 7.917 -0.467 RESID 139 (S): N 115.703 115.703 116.148 -0.445 RESID 139 (S): HA 4.486 4.486 4.509 -0.023 RESID 139 (S): C 175.546 175.546 174.655 0.891 RESID 139 (S): CA 58.670 58.670 58.571 0.099 RESID 139 (S): CB 65.182 65.182 64.169 1.012 RESID 139 (S): H 7.221 7.221 7.365 -0.144 RESID 140 (D): N 126.239 126.239 126.924 -0.685 RESID 140 (D): HA 4.566 4.566 4.327 0.239 RESID 140 (D): C 176.755 176.755 177.857 -1.102 RESID 140 (D): CA 56.569 56.569 56.871 -0.302 RESID 140 (D): CB 41.422 41.422 40.971 0.451 RESID 140 (D): H 8.824 8.824 8.867 -0.043 RESID 141 (L): N 117.979 117.979 118.760 -0.781 RESID 141 (L): HA 4.225 4.225 4.262 -0.037 RESID 141 (L): C 176.879 176.879 177.008 -0.129 RESID 141 (L): CA 56.843 56.843 55.846 0.996 RESID 141 (L): CB 44.608 44.608 42.132 2.476 RESID 141 (L): H 8.134 8.134 7.698 0.436 RESID 142 (V): N 112.212 112.212 119.255 -7.043 RESID 142 (V): HA 4.456 4.456 4.002 0.454 RESID 142 (V): C 175.487 175.487 175.940 -0.453 RESID 142 (V): CA 61.586 61.586 63.326 -1.740 RESID 142 (V): CB 34.917 34.917 31.275 3.642 RESID 142 (V): H 7.050 7.050 7.300 -0.250 RESID 143 (K): N 125.343 125.343 128.597 -3.254 RESID 143 (K): C 177.272 177.272 177.862 -0.590 RESID 143 (K): CA 57.832 57.832 55.227 2.605 RESID 143 (K): CB 33.036 33.036 32.936 0.100 RESID 143 (K): H 8.486 8.486 9.305 -0.819 RESID 144 (S): N 119.014 119.014 120.501 -1.487 RESID 144 (S): C 175.271 175.271 175.213 0.058 RESID 144 (S): CA 61.452 61.452 61.421 0.031 RESID 144 (S): CB 63.947 63.947 62.837 1.111 RESID 144 (S): H 8.516 8.516 8.872 -0.356 RESID 145 (S): N 115.671 115.671 113.905 1.766 RESID 145 (S): HA 4.371 4.371 4.533 -0.162 RESID 145 (S): C 174.636 174.636 174.962 -0.326 RESID 145 (S): CA 60.795 60.795 59.041 1.754 RESID 145 (S): CB 64.536 64.536 63.065 1.471 RESID 145 (S): H 8.111 8.111 8.204 -0.093 RESID 146 (N): N 120.680 120.680 120.664 0.016 RESID 146 (N): HA 4.924 4.924 4.642 0.282 RESID 146 (N): C 173.188 173.188 174.386 -1.198 RESID 146 (N): CA 53.982 53.982 55.047 -1.065 RESID 146 (N): CB 39.738 39.738 39.498 0.240 RESID 146 (N): H 8.301 8.301 7.614 0.687 RESID 147 (V): N 117.770 117.770 118.229 -0.459 RESID 147 (V): HA 4.583 4.583 4.674 -0.091 RESID 147 (V): C 174.671 174.671 174.799 -0.128 RESID 147 (V): CA 62.228 62.228 59.726 2.502 RESID 147 (V): CB 35.257 35.257 33.159 2.098 RESID 147 (V): H 7.519 7.519 7.235 0.284 RESID 148 (K): N 128.488 128.488 128.689 -0.201 RESID 148 (K): HA 4.608 4.608 4.598 0.010 RESID 148 (K): C 174.586 174.586 174.658 -0.072 RESID 148 (K): CA 55.919 55.919 53.256 2.663 RESID 148 (K): CB 35.958 35.958 34.347 1.611 RESID 148 (K): H 8.852 8.852 8.860 -0.008 RESID 149 (V): N 124.716 124.716 124.327 0.389 RESID 149 (V): HA 4.738 4.738 5.136 -0.398 RESID 149 (V): C 175.194 175.194 174.402 0.792 RESID 149 (V): CA 61.916 61.916 60.191 1.725 RESID 149 (V): CB 35.831 35.831 34.337 1.494 RESID 149 (V): H 8.398 8.398 8.513 -0.115 RESID 150 (T): N 122.209 122.209 123.490 -1.281 RESID 150 (T): HA 4.481 4.481 4.662 -0.181 RESID 150 (T): C 171.249 171.249 173.043 -1.794 RESID 150 (T): CA 62.736 62.736 61.018 1.718 RESID 150 (T): CB 72.174 72.174 71.116 1.058 RESID 150 (T): H 8.568 8.568 8.895 -0.327 RESID 151 (T): N 123.096 123.096 124.728 -1.632 RESID 151 (T): HA 5.444 5.444 4.422 1.022 RESID 151 (T): C 173.987 173.987 173.611 0.376 RESID 151 (T): CA 63.147 63.147 62.151 0.996 RESID 151 (T): CB 70.199 70.199 69.499 0.700 RESID 151 (T): H 7.918 7.918 8.973 -1.055 RESID 152 (E): N 126.410 126.410 124.787 1.623 RESID 152 (E): CA 55.349 55.349 54.175 1.174 RESID 152 (E): CB 34.084 34.084 31.748 2.336 RESID 152 (E): H 9.248 9.248 8.680 0.568 RESID 153 (N): HA 4.427 4.427 4.347 0.080 RESID 153 (N): C 176.914 176.914 175.452 1.462 RESID 153 (N): CA 53.304 53.304 54.105 -0.801 RESID 153 (N): CB 38.376 38.376 36.976 1.400 RESID 154 (G): N 105.279 105.279 108.913 -3.634 RESID 154 (G): C 170.905 170.905 173.027 -2.122 RESID 154 (G): CA 46.791 46.791 45.712 1.079 RESID 154 (G): H 9.426 9.426 8.456 0.970 RESID 155 (E): N 122.830 122.830 121.009 1.821 RESID 155 (E): C 173.770 173.770 175.533 -1.763 RESID 155 (E): CA 55.292 55.292 54.216 1.076 RESID 155 (E): CB 31.208 31.208 31.380 -0.172 RESID 155 (E): H 7.742 7.742 7.584 0.158 RESID 156 (V): N 127.366 127.366 122.084 5.282 RESID 156 (V): HA 4.357 4.357 4.064 0.293 RESID 156 (V): C 173.759 173.759 174.644 -0.885 RESID 156 (V): CA 62.607 62.607 61.823 0.784 RESID 156 (V): CB 34.441 34.441 32.781 1.660 RESID 156 (V): H 8.452 8.452 8.986 -0.534 RESID 157 (F): N 125.804 125.804 126.377 -0.573 RESID 157 (F): C 175.407 175.407 174.476 0.931 RESID 157 (F): CA 56.953 56.953 54.984 1.969 RESID 157 (F): CB 42.634 42.634 40.184 2.450 RESID 157 (F): H 9.672 9.672 9.150 0.522 RESID 158 (L): N 119.140 119.140 123.590 -4.450 RESID 158 (L): C 174.102 174.102 175.151 -1.049 RESID 158 (L): CA 53.165 53.165 53.980 -0.815 RESID 158 (L): CB 46.561 46.561 46.636 -0.075 RESID 158 (L): H 7.509 7.509 9.237 -1.728 RESID 159 (M): N 119.471 119.471 120.784 -1.313 RESID 159 (M): HA 4.143 4.143 4.544 -0.401 RESID 159 (M): C 173.915 173.915 174.328 -0.413 RESID 159 (M): CA 54.937 54.937 54.203 0.734 RESID 159 (M): CB 39.588 39.588 37.600 1.988 RESID 160 (G): N 108.581 108.581 108.379 0.202 RESID 160 (G): C 171.109 171.109 171.669 -0.560 RESID 160 (G): CA 45.663 45.663 44.222 1.441 RESID 160 (G): H 8.259 8.259 8.077 0.182 RESID 161 (L): N 124.573 124.573 122.104 2.469 RESID 161 (L): HA 5.339 5.339 4.817 0.522 RESID 161 (L): C 175.915 175.915 175.041 0.874 RESID 161 (L): CA 55.199 55.199 53.820 1.379 RESID 161 (L): CB 44.401 44.401 44.364 0.037 RESID 161 (L): H 7.557 7.557 7.663 -0.106 RESID 162 (V): N 116.068 116.068 116.377 -0.309 RESID 162 (V): HA 4.872 4.872 4.751 0.121 RESID 162 (V): C 176.196 176.196 175.297 0.899 RESID 162 (V): CA 59.465 59.465 59.596 -0.131 RESID 162 (V): CB 38.054 38.054 35.507 2.547 RESID 162 (V): H 8.074 8.074 8.883 -0.809 RESID 163 (T): N 110.506 110.506 110.928 -0.422 RESID 163 (T): HA 4.904 4.904 4.898 0.006 RESID 163 (T): C 176.154 176.154 176.087 0.067 RESID 163 (T): CA 61.435 61.435 60.670 0.765 RESID 163 (T): CB 72.267 72.267 70.984 1.283 RESID 163 (T): H 8.404 8.404 9.458 -1.054 RESID 164 (E): N 120.861 120.861 121.571 -0.710 RESID 164 (E): HA 3.834 3.834 3.923 -0.089 RESID 164 (E): C 179.011 179.011 178.687 0.324 RESID 164 (E): CA 61.681 61.681 61.120 0.561 RESID 164 (E): CB 30.191 30.191 28.584 1.607 RESID 164 (E): H 9.096 9.096 9.025 0.071 RESID 165 (R): N 118.341 118.341 118.483 -0.142 RESID 165 (R): HA 4.021 4.021 4.084 -0.063 RESID 165 (R): C 179.511 179.511 178.861 0.650 RESID 165 (R): CA 60.433 60.433 58.162 2.271 RESID 165 (R): CB 31.087 31.087 29.219 1.868 RESID 165 (R): H 8.291 8.291 8.434 -0.143 RESID 166 (E): N 121.042 121.042 120.202 0.840 RESID 166 (E): HA 3.788 3.788 4.016 -0.228 RESID 166 (E): C 177.706 177.706 178.764 -1.058 RESID 166 (E): CA 59.949 59.949 59.645 0.304 RESID 166 (E): CB 31.872 31.872 29.435 2.437 RESID 166 (E): H 7.553 7.553 7.685 -0.132 RESID 167 (A): N 120.640 120.640 122.832 -2.192 RESID 167 (A): HA 3.272 3.272 4.209 -0.937 RESID 167 (A): C 180.024 180.024 179.711 0.313 RESID 167 (A): CA 55.641 55.641 55.417 0.224 RESID 167 (A): CB 21.064 21.064 18.267 2.797 RESID 167 (A): H 8.259 8.259 8.705 -0.446 RESID 168 (K): N 117.065 117.065 119.223 -2.158 RESID 168 (K): HA 3.973 3.973 4.043 -0.070 RESID 168 (K): C 178.704 178.704 178.849 -0.145 RESID 168 (K): CA 59.996 59.996 58.638 1.358 RESID 168 (K): CB 33.356 33.356 32.162 1.194 RESID 168 (K): H 7.535 7.535 8.248 -0.713 RESID 169 (A): N 120.746 120.746 121.355 -0.609 RESID 169 (A): HA 4.188 4.188 3.997 0.191 RESID 169 (A): C 179.694 179.694 179.199 0.495 RESID 169 (A): CA 55.795 55.795 55.214 0.581 RESID 169 (A): CB 19.795 19.795 18.357 1.438 RESID 169 (A): H 7.580 7.580 8.114 -0.534 RESID 170 (A): N 118.980 118.980 121.704 -2.724 RESID 170 (A): HA 3.865 3.865 3.909 -0.044 RESID 170 (A): C 178.507 178.507 179.156 -0.649 RESID 170 (A): CA 56.023 56.023 55.223 0.800 RESID 170 (A): CB 19.204 19.204 18.575 0.629 RESID 170 (A): H 8.769 8.769 8.385 0.384 RESID 171 (A): N 118.298 118.298 120.644 -2.346 RESID 171 (A): HA 3.869 3.869 4.037 -0.168 RESID 171 (A): C 179.203 179.203 179.297 -0.094 RESID 171 (A): CA 56.351 56.351 55.296 1.055 RESID 171 (A): CB 19.188 19.188 18.334 0.854 RESID 171 (A): H 7.925 7.925 8.305 -0.380 RESID 172 (D): N 118.848 118.848 120.170 -1.322 RESID 172 (D): HA 4.239 4.239 4.400 -0.161 RESID 172 (D): C 179.525 179.525 178.620 0.905 RESID 172 (D): CA 58.445 58.445 57.806 0.638 RESID 172 (D): CB 42.059 42.059 41.109 0.950 RESID 172 (D): H 8.117 8.117 8.107 0.010 RESID 173 (I): N 120.033 120.033 119.648 0.385 RESID 173 (I): HA 3.509 3.509 3.738 -0.229 RESID 173 (I): C 179.201 179.201 178.215 0.986 RESID 173 (I): CA 66.398 66.398 63.406 2.992 RESID 173 (I): CB 39.670 39.670 36.641 3.029 RESID 173 (I): H 8.240 8.240 8.288 -0.048 RESID 174 (A): N 120.173 120.173 122.309 -2.136 RESID 174 (A): HA 3.886 3.886 4.001 -0.115 RESID 174 (A): C 177.672 177.672 179.347 -1.675 RESID 174 (A): CA 56.380 56.380 54.737 1.643 RESID 174 (A): CB 20.197 20.197 18.479 1.718 RESID 174 (A): H 8.197 8.197 8.430 -0.233 RESID 175 (S): N 108.010 108.010 111.914 -3.904 RESID 175 (S): C 174.965 174.965 175.303 -0.338 RESID 175 (S): CA 61.762 61.762 61.114 0.649 RESID 175 (S): CB 64.079 64.079 63.671 0.408 RESID 175 (S): H 7.974 7.974 7.774 0.200 RESID 176 (R): N 119.407 119.407 121.335 -1.928 RESID 176 (R): HA 4.356 4.356 4.368 -0.012 RESID 176 (R): C 176.356 176.356 176.593 -0.237 RESID 176 (R): CA 57.232 57.232 56.500 0.732 RESID 176 (R): CB 31.991 31.991 31.264 0.727 RESID 176 (R): H 7.106 7.106 7.569 -0.463 RESID 177 (V): N 123.370 123.370 119.411 3.959 RESID 177 (V): HA 3.813 3.813 4.184 -0.371 RESID 177 (V): C 176.045 176.045 175.708 0.337 RESID 177 (V): CA 64.456 64.456 61.454 3.002 RESID 177 (V): CB 32.353 32.353 31.758 0.595 RESID 177 (V): H 7.164 7.164 7.859 -0.695 RESID 178 (S): N 124.502 124.502 121.434 3.068 RESID 178 (S): HA 4.134 4.134 4.316 -0.182 RESID 178 (S): C 174.839 174.839 175.797 -0.958 RESID 178 (S): CA 61.111 61.111 59.059 2.052 RESID 178 (S): CB 63.956 63.956 63.596 0.360 RESID 178 (S): H 8.614 8.614 8.524 0.090 RESID 179 (G): N 113.033 113.033 109.360 3.673 RESID 179 (G): C 174.218 174.218 173.949 0.269 RESID 179 (G): CA 45.624 45.624 45.314 0.310 RESID 179 (G): H 8.641 8.641 8.760 -0.119 RESID 180 (V): N 120.308 120.308 121.588 -1.280 RESID 180 (V): C 177.308 177.308 175.480 1.828 RESID 180 (V): CA 65.359 65.359 62.173 3.186 RESID 180 (V): CB 33.044 33.044 31.121 1.923 RESID 180 (V): H 7.420 7.420 7.444 -0.024 RESID 181 (K): N 128.378 128.378 128.433 -0.055 RESID 181 (K): HA 4.248 4.248 4.444 -0.196 RESID 181 (K): CA 58.138 58.138 56.399 1.739 RESID 181 (K): CB 35.204 35.204 34.792 0.412 RESID 181 (K): H 9.219 9.219 8.473 0.746 RESID 182 (R): N 116.903 116.903 119.391 -2.488 RESID 182 (R): C 172.453 172.453 173.748 -1.295 RESID 182 (R): CA 56.369 56.369 55.404 0.965 RESID 182 (R): CB 34.045 34.045 35.010 -0.965 RESID 182 (R): H 7.368 7.368 7.885 -0.517 RESID 183 (V): N 124.241 124.241 121.989 2.252 RESID 183 (V): HA 4.788 4.788 5.261 -0.473 RESID 183 (V): C 174.415 174.415 175.291 -0.876 RESID 183 (V): CA 61.776 61.776 60.112 1.663 RESID 183 (V): CB 35.232 35.232 34.565 0.667 RESID 183 (V): H 8.585 8.585 8.524 0.061 RESID 184 (T): N 127.394 127.394 123.619 3.775 RESID 184 (T): C 173.659 173.659 173.545 0.114 RESID 184 (T): CA 62.080 62.080 60.987 1.093 RESID 184 (T): CB 70.757 70.757 70.457 0.300 RESID 184 (T): H 9.265 9.265 9.374 -0.109 RESID 185 (T): N 116.034 116.034 119.654 -3.620 RESID 185 (T): HA 4.295 4.295 4.429 -0.134 RESID 185 (T): C 172.793 172.793 173.889 -1.096 RESID 185 (T): CA 60.672 60.672 60.896 -0.224 RESID 185 (T): CB 70.517 70.517 68.384 2.133 RESID 185 (T): H 8.778 8.778 8.594 0.184 RESID 186 (A): N 128.899 128.899 130.771 -1.872 RESID 186 (A): HA 4.511 4.511 4.595 -0.084 RESID 186 (A): C 176.369 176.369 175.823 0.546 RESID 186 (A): CA 51.345 51.345 50.523 0.822 RESID 186 (A): CB 18.315 18.315 18.047 0.268 RESID 186 (A): H 8.417 8.417 8.692 -0.275 RESID 187 (F): N 119.217 119.217 117.655 1.562 RESID 187 (F): HA 4.752 4.752 4.815 -0.063 RESID 187 (F): C 175.942 175.942 175.541 0.401 RESID 187 (F): CA 58.675 58.675 54.060 4.615 RESID 187 (F): CB 41.500 41.500 37.797 3.703 RESID 187 (F): H 8.001 8.001 7.265 0.736 RESID 188 (T): N 118.642 118.642 117.035 1.607 RESID 188 (T): HA 4.321 4.321 4.271 0.050 RESID 188 (T): C 172.658 172.658 172.558 0.100 RESID 188 (T): CA 62.719 62.719 59.212 3.507 RESID 188 (T): CB 71.311 71.311 70.061 1.250 RESID 188 (T): H 8.827 8.827 8.184 0.643 RESID 189 (F): N 123.641 123.641 124.691 -1.050 RESID 189 (F): HA 5.586 5.586 5.556 0.030 RESID 189 (F): C 177.333 177.333 176.326 1.007 RESID 189 (F): CA 57.927 57.927 55.733 2.194 RESID 189 (F): CB 40.986 40.986 39.531 1.455 RESID 189 (F): H 8.584 8.584 8.302 0.282 RESID 190 (I): N 123.187 123.187 124.979 -1.792 RESID 190 (I): HA 4.072 4.072 4.137 -0.065 RESID 190 (I): C 175.978 175.978 176.365 -0.387 RESID 190 (I): CA 61.931 61.931 60.773 1.158 RESID 190 (I): CB 40.896 40.896 39.410 1.486 RESID 190 (I): H 8.158 8.158 8.730 -0.572 RESID 191 (K): N 126.625 126.625 128.303 -1.678 RESID 191 (K): HA 4.395 4.395 4.107 0.288 RESID 191 (K): C 176.830 176.830 176.471 0.359 RESID 191 (K): CA 57.262 57.262 57.564 -0.302 RESID 191 (K): CB 34.168 34.168 30.901 3.267 RESID 191 (K): H 8.556 8.556 8.776 -0.220 RESID 192 (G): N 110.452 110.452 111.317 -0.865 RESID 192 (G): C 174.485 174.485 173.906 0.579 RESID 192 (G): CA 46.216 46.216 45.344 0.872 RESID 192 (G): H 8.496 8.496 8.223 0.273 RESID 193 (G): N 109.018 109.018 107.463 1.555 RESID 193 (G): C 174.313 174.313 173.310 1.003 RESID 193 (G): CA 46.237 46.237 44.910 1.327 RESID 193 (G): H 8.408 8.408 8.044 0.364 RESID 194 (L): N 121.462 121.462 120.771 0.691 RESID 194 (L): HA 4.305 4.305 4.900 -0.595 RESID 194 (L): C 177.477 177.477 175.910 1.567 RESID 194 (L): CA 56.150 56.150 54.082 2.068 RESID 194 (L): CB 43.316 43.316 44.450 -1.134 RESID 194 (L): H 8.191 8.191 7.876 0.315 RESID 195 (E): N 121.232 121.232 120.490 0.742 RESID 195 (E): HA 4.178 4.178 4.509 -0.331 RESID 195 (E): C 176.233 176.233 175.408 0.825 RESID 195 (E): CA 57.534 57.534 55.604 1.930 RESID 195 (E): CB 31.060 31.060 31.782 -0.722 RESID 195 (E): H 8.495 8.495 8.316 0.179 N HA C CA CB H RESID 22 (A): -1.871 -0.242 0.380 1.310 0.907 0.073 RESID 23 (A): -5.607 -0.332 -0.059 1.623 2.165 -0.557 RESID 24 (V): -4.048 -0.179 0.116 1.856 3.174 -0.424 RESID 25 (V): 1.695 -0.078 -0.093 0.574 0.583 0.823 RESID 26 (G): -2.515 ----- -0.640 1.086 ----- 0.112 RESID 27 (T): -5.362 -0.170 0.326 0.071 2.358 0.263 RESID 28 (A): -2.781 -0.164 1.139 2.084 -0.233 0.050 RESID 29 (A): 1.968 -0.453 -0.082 1.480 1.147 0.336 RESID 30 (V): -1.796 -0.327 0.033 1.989 1.372 -0.336 RESID 31 (G): 1.743 ----- 0.012 1.049 ----- 0.141 RESID 32 (T): -2.295 0.176 -0.423 -0.022 1.911 0.496 RESID 33 (K): 0.218 -0.054 0.238 1.232 0.973 -0.034 RESID 34 (A): 1.558 -0.228 1.198 1.484 0.280 -0.017 RESID 35 (A): -3.468 -0.343 0.842 1.661 0.826 -0.032 RESID 36 (T): -4.832 -0.001 -0.169 -0.214 1.667 -0.410 RESID 37 (D): -2.654 0.036 ----- 1.405 -0.390 0.089 RESID 38 (P): ----- 0.050 0.199 1.367 0.861 ----- RESID 39 (R): 0.447 0.179 1.246 1.357 1.569 -0.195 RESID 40 (S): 1.936 0.014 -0.789 -0.243 1.102 -0.118 RESID 41 (V): -0.666 0.020 0.991 -0.513 1.511 -0.227 RESID 42 (G): 3.842 ----- 0.654 1.662 ----- 0.417 RESID 43 (T): -1.446 -0.026 -0.258 -0.104 2.494 -0.392 RESID 44 (Q): -3.828 -0.221 0.950 0.962 1.223 -0.293 RESID 45 (V): 5.182 -0.216 -0.291 1.622 1.418 0.872 RESID 46 (D): 2.393 -0.334 -0.553 2.205 -1.414 -0.007 RESID 47 (D): -4.733 -0.111 -0.327 1.011 1.261 -0.328 RESID 48 (G): -0.749 ----- 0.700 0.766 ----- 0.138 RESID 49 (T): 0.089 -0.069 -0.257 -0.172 0.023 -0.376 RESID 50 (L): 1.819 -0.059 -0.106 0.930 0.269 0.099 RESID 51 (E): -2.064 -0.430 -0.531 1.334 0.081 0.072 RESID 52 (V): -0.208 0.164 1.625 -0.038 0.892 -0.892 RESID 53 (R): 1.426 0.018 2.094 1.248 2.890 0.814 RESID 54 (V): 4.251 -0.120 0.201 2.203 1.007 0.652 RESID 55 (N): -1.834 -0.044 1.273 1.152 0.934 0.145 RESID 56 (S): -1.527 -0.027 0.215 0.634 0.732 0.389 RESID 57 (A): 0.142 0.007 1.420 1.472 0.943 -0.237 RESID 58 (L): 0.344 -0.013 0.723 1.125 0.516 0.392 RESID 59 (S): 0.171 -0.104 -1.591 0.699 1.206 0.040 RESID 60 (K): -2.467 -0.039 -0.382 -0.393 0.592 -0.357 RESID 61 (D): 1.220 0.036 -1.706 -0.011 1.913 -0.209 RESID 62 (E): -2.581 -0.021 0.362 1.186 0.955 -0.098 RESID 63 (Q): 0.443 0.016 -0.038 1.972 1.468 0.265 RESID 64 (I): 0.481 -0.347 0.466 2.407 0.059 0.147 RESID 65 (K): -0.101 -0.529 1.165 2.033 1.055 0.396 RESID 66 (K): -5.916 0.076 0.989 0.384 2.042 0.022 RESID 67 (E): 0.139 -0.046 0.330 2.200 1.258 0.547 RESID 68 (A): -3.307 0.404 -0.333 0.003 0.905 0.476 RESID 69 (R): 1.026 -0.447 -0.577 1.025 0.068 -0.321 RESID 70 (I): 0.240 0.326 -0.163 0.388 1.163 -0.168 RESID 71 (N): 2.389 0.121 -0.906 0.502 1.364 0.220 RESID 72 (V): -1.671 0.239 0.219 1.280 3.572 -0.176 RESID 73 (T): 1.795 0.002 -1.207 0.802 0.752 -0.440 RESID 74 (A): 2.694 0.537 0.773 -0.160 2.157 1.411 RESID 75 (Y): -2.320 -0.492 0.239 2.204 -0.330 0.373 RESID 76 (Q): 6.343 -0.223 1.973 -0.583 0.288 0.858 RESID 77 (G): 2.428 ----- -0.202 1.938 ----- 1.079 RESID 78 (K): 0.977 -0.051 0.372 2.379 -0.922 0.537 RESID 79 (V): 4.650 -0.499 -1.733 1.897 1.429 0.415 RESID 80 (L): 3.494 -0.657 0.026 1.381 -0.409 0.299 RESID 81 (L): -1.683 -0.712 -1.108 0.685 -0.663 -0.913 RESID 82 (V): -1.734 -1.326 -1.436 -0.476 0.038 -0.295 RESID 83 (G): -2.044 ----- 3.113 -1.657 ----- 1.439 RESID 84 (Q): 3.159 ----- 0.563 2.410 0.981 0.362 RESID 85 (S): -5.982 ----- ----- 7.204 2.514 -0.266 RESID 86 (P): ----- -0.093 0.108 0.777 1.047 ----- RESID 87 (N): -1.195 0.117 0.904 1.110 1.219 -0.101 RESID 88 (A): 0.838 -0.354 0.681 1.042 0.498 0.471 RESID 89 (E): 1.375 -0.004 0.880 1.496 1.002 -0.380 RESID 90 (L): -0.585 -0.114 -0.404 0.981 -0.132 0.502 RESID 91 (S): -2.422 -0.211 -0.856 -0.337 0.722 -0.617 RESID 92 (A): -2.575 -0.198 1.792 0.874 0.771 -0.839 RESID 93 (R): 1.572 -0.084 -0.114 1.241 1.333 -0.029 RESID 94 (A): -0.602 -0.191 -0.635 0.656 1.030 -0.074 RESID 95 (K): -2.430 -0.244 -1.487 1.395 0.773 -0.385 RESID 96 (Q): 0.839 -0.158 0.325 1.695 0.793 -0.244 RESID 97 (I): 0.791 ----- 1.857 4.118 2.631 0.451 RESID 98 (A): -0.161 -0.160 -0.631 1.863 1.021 0.309 RESID 99 (M): -1.652 -0.612 -0.864 2.549 0.901 ----- RESID 100 (G): -4.323 ----- 0.138 0.550 ----- -0.226 RESID 101 (V): -0.490 -0.445 1.201 1.569 -0.468 -0.890 RESID 102 (D): 1.727 -0.592 -0.735 2.868 0.141 -0.303 RESID 103 (G): 7.169 ----- -0.349 0.126 ----- 0.069 RESID 104 (A): -1.934 0.110 -1.369 -0.012 0.365 -0.204 RESID 105 (N): 0.997 0.174 1.436 1.114 1.089 0.307 RESID 106 (E): 0.661 0.398 0.153 1.482 2.982 -0.421 RESID 107 (V): 0.015 ----- 0.195 1.032 1.834 0.372 RESID 108 (Y): 0.346 ----- 0.395 0.734 1.171 0.201 RESID 109 (N): -1.118 -0.776 0.214 1.183 -2.397 0.046 RESID 110 (E): 0.664 ----- -0.434 0.090 -2.051 -0.456 RESID 111 (I): -4.440 -1.403 1.016 4.759 0.899 -1.466 RESID 112 (R): -1.663 ----- 0.189 -2.309 2.752 -0.144 RESID 113 (Q): -0.238 0.410 0.619 1.022 -1.112 0.636 RESID 114 (G): 2.525 ----- -2.847 -0.223 ----- -0.388 RESID 115 (Q): -6.563 -0.293 ----- 0.462 -0.917 -0.465 RESID 116 (P): ----- ----- -0.348 2.318 0.927 ----- RESID 117 (I): -1.217 0.372 -0.587 -0.658 1.042 -1.413 RESID 118 (G): 2.914 ----- 0.428 0.394 ----- 0.604 RESID 119 (L): -2.918 -0.090 1.700 1.529 1.037 -0.314 RESID 120 (G): 2.089 ----- 0.950 0.736 ----- 0.401 RESID 121 (E): 2.433 0.042 0.239 2.457 1.892 -0.348 RESID 122 (A): -1.968 0.279 0.938 0.730 0.845 0.515 RESID 123 (S): 1.134 0.249 0.643 0.476 0.694 0.624 RESID 124 (N): 2.599 -0.103 -0.095 2.392 0.873 0.104 RESID 125 (D): -0.132 0.124 -0.169 1.006 0.096 -0.450 RESID 126 (T): 0.441 -0.166 0.666 1.116 0.855 0.365 RESID 127 (W): 0.224 0.157 0.563 1.991 0.100 0.316 RESID 128 (I): 1.828 0.124 -0.188 1.750 0.526 -0.050 RESID 129 (T): 2.254 -0.480 -0.808 0.599 0.828 0.324 RESID 130 (T): -0.907 -0.186 0.594 0.576 0.789 0.219 RESID 131 (K): 2.432 -0.047 0.526 0.525 1.226 0.406 RESID 132 (V): 3.837 -0.381 0.391 3.253 1.861 1.069 RESID 133 (R): -3.683 -0.062 0.390 1.286 1.081 0.510 RESID 134 (S): -2.505 0.134 -0.462 0.283 0.906 -0.462 RESID 135 (Q): -0.431 0.063 0.967 0.008 1.129 -0.169 RESID 136 (L): -0.742 ----- -1.093 1.262 0.441 0.275 RESID 137 (L): -0.827 0.141 -0.110 0.964 1.540 -0.769 RESID 138 (T): -4.958 0.179 -0.188 -1.485 1.495 -0.467 RESID 139 (S): -0.445 -0.023 0.891 0.099 1.012 -0.144 RESID 140 (D): -0.685 0.239 -1.102 -0.302 0.451 -0.043 RESID 141 (L): -0.781 -0.037 -0.129 0.996 2.476 0.436 RESID 142 (V): -7.043 0.454 -0.453 -1.740 3.642 -0.250 RESID 143 (K): -3.254 ----- -0.590 2.605 0.100 -0.819 RESID 144 (S): -1.487 ----- 0.058 0.031 1.111 -0.356 RESID 145 (S): 1.766 -0.162 -0.326 1.754 1.471 -0.093 RESID 146 (N): 0.016 0.282 -1.198 -1.065 0.240 0.687 RESID 147 (V): -0.459 -0.091 -0.128 2.502 2.098 0.284 RESID 148 (K): -0.201 0.010 -0.072 2.663 1.611 -0.008 RESID 149 (V): 0.389 -0.398 0.792 1.725 1.494 -0.115 RESID 150 (T): -1.281 -0.181 -1.794 1.718 1.058 -0.327 RESID 151 (T): -1.632 1.022 0.376 0.996 0.700 -1.055 RESID 152 (E): 1.623 ----- ----- 1.174 2.336 0.568 RESID 153 (N): ----- 0.080 1.462 -0.801 1.400 ----- RESID 154 (G): -3.634 ----- -2.122 1.079 ----- 0.970 RESID 155 (E): 1.821 ----- -1.763 1.076 -0.172 0.158 RESID 156 (V): 5.282 0.293 -0.885 0.784 1.660 -0.534 RESID 157 (F): -0.573 ----- 0.931 1.969 2.450 0.522 RESID 158 (L): -4.450 ----- -1.049 -0.815 -0.075 -1.728 RESID 159 (M): -1.313 -0.401 -0.413 0.734 1.988 ----- RESID 160 (G): 0.202 ----- -0.560 1.441 ----- 0.182 RESID 161 (L): 2.469 0.522 0.874 1.379 0.037 -0.106 RESID 162 (V): -0.309 0.121 0.899 -0.131 2.547 -0.809 RESID 163 (T): -0.422 0.006 0.067 0.765 1.283 -1.054 RESID 164 (E): -0.710 -0.089 0.324 0.561 1.607 0.071 RESID 165 (R): -0.142 -0.063 0.650 2.271 1.868 -0.143 RESID 166 (E): 0.840 -0.228 -1.058 0.304 2.437 -0.132 RESID 167 (A): -2.192 -0.937 0.313 0.224 2.797 -0.446 RESID 168 (K): -2.158 -0.070 -0.145 1.358 1.194 -0.713 RESID 169 (A): -0.609 0.191 0.495 0.581 1.438 -0.534 RESID 170 (A): -2.724 -0.044 -0.649 0.800 0.629 0.384 RESID 171 (A): -2.346 -0.168 -0.094 1.055 0.854 -0.380 RESID 172 (D): -1.322 -0.161 0.905 0.638 0.950 0.010 RESID 173 (I): 0.385 -0.229 0.986 2.992 3.029 -0.048 RESID 174 (A): -2.136 -0.115 -1.675 1.643 1.718 -0.233 RESID 175 (S): -3.904 ----- -0.338 0.649 0.408 0.200 RESID 176 (R): -1.928 -0.012 -0.237 0.732 0.727 -0.463 RESID 177 (V): 3.959 -0.371 0.337 3.002 0.595 -0.695 RESID 178 (S): 3.068 -0.182 -0.958 2.052 0.360 0.090 RESID 179 (G): 3.673 ----- 0.269 0.310 ----- -0.119 RESID 180 (V): -1.280 ----- 1.828 3.186 1.923 -0.024 RESID 181 (K): -0.055 -0.196 ----- 1.739 0.412 0.746 RESID 182 (R): -2.488 ----- -1.295 0.965 -0.965 -0.517 RESID 183 (V): 2.252 -0.473 -0.876 1.663 0.667 0.061 RESID 184 (T): 3.775 ----- 0.114 1.093 0.300 -0.109 RESID 185 (T): -3.620 -0.134 -1.096 -0.224 2.133 0.184 RESID 186 (A): -1.872 -0.084 0.546 0.822 0.268 -0.275 RESID 187 (F): 1.562 -0.063 0.401 4.615 3.703 0.736 RESID 188 (T): 1.607 0.050 0.100 3.507 1.250 0.643 RESID 189 (F): -1.050 0.030 1.007 2.194 1.455 0.282 RESID 190 (I): -1.792 -0.065 -0.387 1.158 1.486 -0.572 RESID 191 (K): -1.678 0.288 0.359 -0.302 3.267 -0.220 RESID 192 (G): -0.865 ----- 0.579 0.872 ----- 0.273 RESID 193 (G): 1.555 ----- 1.003 1.327 ----- 0.364 RESID 194 (L): 0.691 -0.595 1.567 2.068 -1.134 0.315 RESID 195 (E): 0.742 -0.331 0.825 1.930 -0.722 0.179 DATA CS_STAT_INFO N RMS: 2.549 ppm Count: 171 Average Difference: 0.368 +/- 2.529 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 172 Average Difference: 0.051 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.902 ppm Count: 170 Average Difference: -0.091 +/- 0.900 ppm DATA CS_STAT_INFO CA RMS: 1.622 ppm Count: 175 Average Difference: -1.119 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 1.463 ppm Count: 159 Average Difference: -1.034 +/- 1.038 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 169 Average Difference: 0.005 +/- 0.505 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 21 (A): N 127.789 127.789 130.334 -2.545 RESID 21 (A): HA 4.324 4.324 4.839 -0.515 RESID 21 (A): C 177.168 177.168 176.603 0.565 RESID 21 (A): CA 53.291 53.291 51.850 1.441 RESID 21 (A): CB 20.155 20.155 19.438 0.717 RESID 21 (A): H 8.335 8.335 8.516 -0.181 RESID 22 (A): N 123.346 123.346 125.905 -2.559 RESID 22 (A): HA 4.288 4.288 4.567 -0.279 RESID 22 (A): C 177.313 177.313 177.417 -0.104 RESID 22 (A): CA 53.111 53.111 51.944 1.167 RESID 22 (A): CB 20.474 20.474 20.088 0.386 RESID 22 (A): H 8.067 8.067 8.515 -0.448 RESID 23 (A): N 123.325 123.325 129.428 -6.103 RESID 23 (A): HA 4.290 4.290 4.498 -0.208 RESID 23 (A): C 177.255 177.255 176.959 0.296 RESID 23 (A): CA 53.157 53.157 51.314 1.843 RESID 23 (A): CB 20.565 20.565 18.039 2.526 RESID 23 (A): H 8.222 8.222 8.623 -0.401 RESID 24 (V): N 119.719 119.719 119.360 0.359 RESID 24 (V): HA 3.979 3.979 4.261 -0.282 RESID 24 (V): C 175.486 175.486 175.916 -0.430 RESID 24 (V): CA 63.610 63.610 62.148 1.462 RESID 24 (V): CB 33.682 33.682 32.126 1.556 RESID 24 (V): H 8.024 8.024 7.578 0.446 RESID 25 (V): N 124.681 124.681 121.801 2.880 RESID 25 (V): HA 4.105 4.105 4.421 -0.316 RESID 25 (V): C 176.474 176.474 176.092 0.382 RESID 25 (V): CA 62.955 62.955 62.242 0.713 RESID 25 (V): CB 33.800 33.800 32.339 1.461 RESID 25 (V): H 8.163 8.163 8.346 -0.183 RESID 26 (G): N 114.084 114.084 113.488 0.596 RESID 26 (G): C 173.504 173.504 173.969 -0.465 RESID 26 (G): CA 45.708 45.708 44.867 0.841 RESID 26 (G): H 8.708 8.708 8.567 0.141 RESID 27 (T): N 112.911 112.911 116.620 -3.709 RESID 27 (T): HA 4.278 4.278 4.488 -0.210 RESID 27 (T): C 174.608 174.608 174.044 0.564 RESID 27 (T): CA 62.387 62.387 62.361 0.026 RESID 27 (T): CB 71.565 71.565 69.387 2.178 RESID 27 (T): H 8.144 8.144 7.814 0.330 RESID 28 (A): N 126.827 126.827 128.570 -1.743 RESID 28 (A): HA 4.361 4.361 4.613 -0.252 RESID 28 (A): C 177.378 177.378 176.368 1.010 RESID 28 (A): CA 53.301 53.301 51.787 1.514 RESID 28 (A): CB 20.067 20.067 20.101 -0.034 RESID 28 (A): H 8.565 8.565 8.552 0.013 RESID 29 (A): N 124.929 124.929 124.389 0.540 RESID 29 (A): HA 4.358 4.358 4.886 -0.528 RESID 29 (A): C 177.686 177.686 176.222 1.464 RESID 29 (A): CA 53.347 53.347 51.697 1.650 RESID 29 (A): CB 20.121 20.121 19.651 0.470 RESID 29 (A): H 8.561 8.561 8.721 -0.160 RESID 30 (V): N 119.449 119.449 116.557 2.892 RESID 30 (V): HA 4.031 4.031 4.462 -0.431 RESID 30 (V): C 176.732 176.732 176.672 0.060 RESID 30 (V): CA 63.739 63.739 60.431 3.308 RESID 30 (V): CB 33.525 33.525 33.584 -0.059 RESID 30 (V): H 8.199 8.199 8.299 -0.100 RESID 31 (G): N 113.570 113.570 111.128 2.442 RESID 31 (G): C 173.927 173.927 174.166 -0.239 RESID 31 (G): CA 45.737 45.737 44.659 1.078 RESID 31 (G): H 8.408 8.408 8.585 -0.177 RESID 32 (T): N 115.558 115.558 115.563 -0.005 RESID 32 (T): HA 4.390 4.390 4.260 0.130 RESID 32 (T): C 174.286 174.286 174.550 -0.264 RESID 32 (T): CA 62.866 62.866 63.063 -0.197 RESID 32 (T): CB 71.394 71.394 69.364 2.030 RESID 32 (T): H 8.159 8.159 8.091 0.068 RESID 33 (K): N 125.475 125.475 127.110 -1.635 RESID 33 (K): HA 4.385 4.385 4.409 -0.024 RESID 33 (K): C 176.047 176.047 174.507 1.540 RESID 33 (K): CA 57.307 57.307 57.058 0.249 RESID 33 (K): CB 34.152 34.152 33.591 0.561 RESID 33 (K): H 8.566 8.566 8.550 0.016 RESID 34 (A): N 125.792 125.792 126.256 -0.464 RESID 34 (A): HA 4.292 4.292 4.600 -0.308 RESID 34 (A): C 177.258 177.258 176.913 0.345 RESID 34 (A): CA 53.174 53.174 51.501 1.673 RESID 34 (A): CB 20.591 20.591 20.649 -0.058 RESID 34 (A): H 8.192 8.192 8.233 -0.041 RESID 35 (A): N 123.435 123.435 125.171 -1.736 RESID 35 (A): HA 4.361 4.361 4.395 -0.034 RESID 35 (A): C 177.752 177.752 177.063 0.689 RESID 35 (A): CA 53.530 53.530 52.153 1.377 RESID 35 (A): CB 20.117 20.117 18.903 1.214 RESID 35 (A): H 8.331 8.331 8.320 0.011 RESID 36 (T): N 113.087 113.087 117.013 -3.926 RESID 36 (T): HA 4.276 4.276 4.529 -0.253 RESID 36 (T): C 174.021 174.021 173.304 0.717 RESID 36 (T): CA 62.599 62.599 61.547 1.052 RESID 36 (T): CB 70.801 70.801 69.041 1.760 RESID 36 (T): H 8.011 8.011 8.326 -0.315 RESID 37 (D): N 124.568 124.568 123.022 1.546 RESID 37 (D): HA 4.897 4.897 4.889 0.008 RESID 37 (D): CA 52.826 52.826 52.423 0.403 RESID 37 (D): CB 42.509 42.509 41.673 0.836 RESID 37 (D): H 8.385 8.385 7.967 0.418 RESID 38 (P): HA 4.406 4.406 4.497 -0.091 RESID 38 (P): C 177.563 177.563 176.494 1.069 RESID 38 (P): CA 64.966 64.966 62.560 2.406 RESID 38 (P): CB 33.137 33.137 32.475 0.662 RESID 39 (R): N 118.650 118.650 120.770 -2.120 RESID 39 (R): HA 4.253 4.253 4.237 0.016 RESID 39 (R): C 177.031 177.031 176.809 0.222 RESID 39 (R): CA 57.624 57.624 56.797 0.827 RESID 39 (R): CB 31.158 31.158 30.118 1.040 RESID 39 (R): H 8.447 8.447 8.519 -0.072 RESID 40 (S): N 115.525 115.525 117.938 -2.413 RESID 40 (S): HA 4.449 4.449 4.368 0.081 RESID 40 (S): C 174.646 174.646 174.094 0.552 RESID 40 (S): CA 59.384 59.384 59.652 -0.268 RESID 40 (S): CB 64.705 64.705 63.390 1.315 RESID 40 (S): H 8.069 8.069 8.666 -0.597 RESID 41 (V): N 121.035 121.035 118.654 2.381 RESID 41 (V): HA 4.135 4.135 4.480 -0.345 RESID 41 (V): C 176.664 176.664 175.750 0.914 RESID 41 (V): CA 63.497 63.497 60.386 3.111 RESID 41 (V): CB 33.529 33.529 34.055 -0.526 RESID 41 (V): H 7.945 7.945 7.412 0.533 RESID 42 (G): N 111.918 111.918 110.017 1.901 RESID 42 (G): C 174.263 174.263 174.250 0.013 RESID 42 (G): CA 46.257 46.257 45.918 0.339 RESID 42 (G): H 8.417 8.417 8.461 -0.044 RESID 43 (T): N 114.612 114.612 118.322 -3.710 RESID 43 (T): HA 4.276 4.276 4.405 -0.129 RESID 43 (T): C 174.296 174.296 174.486 -0.190 RESID 43 (T): CA 62.747 62.747 62.612 0.135 RESID 43 (T): CB 70.787 70.787 69.296 1.491 RESID 43 (T): H 8.022 8.022 8.146 -0.124 RESID 44 (Q): N 123.904 123.904 127.259 -3.355 RESID 44 (Q): HA 4.363 4.363 4.611 -0.248 RESID 44 (Q): C 175.572 175.572 174.500 1.072 RESID 44 (Q): CA 56.331 56.331 55.311 1.020 RESID 44 (Q): CB 30.324 30.324 29.374 0.950 RESID 44 (Q): H 8.449 8.449 8.839 -0.390 RESID 45 (V): N 123.584 123.584 117.460 6.124 RESID 45 (V): HA 4.157 4.157 4.310 -0.153 RESID 45 (V): C 175.015 175.015 175.078 -0.063 RESID 45 (V): CA 62.374 62.374 61.758 0.616 RESID 45 (V): CB 34.335 34.335 32.821 1.514 RESID 45 (V): H 8.436 8.436 7.697 0.739 RESID 46 (D): N 125.417 125.417 126.382 -0.965 RESID 46 (D): HA 4.472 4.472 4.712 -0.240 RESID 46 (D): C 175.617 175.617 175.412 0.205 RESID 46 (D): CA 55.283 55.283 53.508 1.775 RESID 46 (D): CB 42.855 42.855 44.036 -1.181 RESID 46 (D): H 8.319 8.319 7.984 0.335 RESID 47 (D): N 122.000 122.000 124.932 -2.932 RESID 47 (D): HA 4.237 4.237 4.426 -0.189 RESID 47 (D): C 177.746 177.746 178.436 -0.690 RESID 47 (D): CA 58.855 58.855 57.340 1.515 RESID 47 (D): CB 41.971 41.971 40.721 1.250 RESID 47 (D): H 8.461 8.461 8.617 -0.156 RESID 48 (G): N 106.617 106.617 107.704 -1.087 RESID 48 (G): C 176.805 176.805 176.123 0.682 RESID 48 (G): CA 48.034 48.034 47.171 0.863 RESID 48 (G): H 8.474 8.474 8.169 0.305 RESID 49 (T): N 119.992 119.992 119.895 0.097 RESID 49 (T): HA 3.901 3.901 3.930 -0.029 RESID 49 (T): C 176.215 176.215 176.615 -0.400 RESID 49 (T): CA 67.179 67.179 66.754 0.425 RESID 49 (T): CB 68.770 68.770 68.766 0.004 RESID 49 (T): H 7.923 7.923 8.702 -0.779 RESID 50 (L): N 123.588 123.588 121.836 1.752 RESID 50 (L): HA 3.935 3.935 3.958 -0.023 RESID 50 (L): C 178.218 178.218 178.449 -0.231 RESID 50 (L): CA 59.300 59.300 58.278 1.022 RESID 50 (L): CB 41.767 41.767 41.903 -0.136 RESID 50 (L): H 8.344 8.344 8.197 0.147 RESID 51 (E): N 117.872 117.872 120.222 -2.350 RESID 51 (E): HA 3.559 3.559 3.877 -0.318 RESID 51 (E): C 178.893 178.893 178.990 -0.097 RESID 51 (E): CA 61.399 61.399 59.857 1.542 RESID 51 (E): CB 29.881 29.881 29.707 0.174 RESID 51 (E): H 8.308 8.308 8.073 0.235 RESID 52 (V): N 119.174 119.174 119.275 -0.101 RESID 52 (V): HA 3.750 3.750 3.622 0.128 RESID 52 (V): C 179.479 179.479 177.661 1.818 RESID 52 (V): CA 67.576 67.576 67.316 0.260 RESID 52 (V): CB 32.675 32.675 31.497 1.177 RESID 52 (V): H 7.759 7.759 8.277 -0.518 RESID 53 (R): N 121.213 121.213 120.669 0.544 RESID 53 (R): HA 4.084 4.084 4.025 0.059 RESID 53 (R): C 180.414 180.414 178.469 1.945 RESID 53 (R): CA 60.850 60.850 60.037 0.813 RESID 53 (R): CB 32.440 32.440 30.188 2.252 RESID 53 (R): H 8.619 8.619 7.916 0.703 RESID 54 (V): N 120.336 120.336 114.733 5.603 RESID 54 (V): HA 3.720 3.720 3.660 0.060 RESID 54 (V): C 177.448 177.448 177.645 -0.197 RESID 54 (V): CA 67.747 67.747 66.063 1.684 RESID 54 (V): CB 32.504 32.504 31.542 0.962 RESID 54 (V): H 8.789 8.789 8.269 0.520 RESID 55 (N): N 118.616 118.616 118.969 -0.353 RESID 55 (N): HA 4.343 4.343 4.403 -0.060 RESID 55 (N): C 178.677 178.677 177.681 0.996 RESID 55 (N): CA 58.322 58.322 56.565 1.758 RESID 55 (N): CB 39.679 39.679 38.497 1.182 RESID 55 (N): H 8.691 8.691 8.232 0.459 RESID 56 (S): N 115.419 115.419 116.938 -1.519 RESID 56 (S): HA 4.159 4.159 4.133 0.026 RESID 56 (S): C 176.564 176.564 176.603 -0.039 RESID 56 (S): CA 62.591 62.591 61.646 0.945 RESID 56 (S): CB 63.682 63.682 63.236 0.446 RESID 56 (S): H 8.744 8.744 8.495 0.249 RESID 57 (A): N 124.318 124.318 124.460 -0.142 RESID 57 (A): HA 4.107 4.107 4.055 0.052 RESID 57 (A): C 180.741 180.741 179.206 1.535 RESID 57 (A): CA 56.307 56.307 54.929 1.377 RESID 57 (A): CB 19.296 19.296 18.447 0.849 RESID 57 (A): H 7.638 7.638 8.188 -0.550 RESID 58 (L): N 118.543 118.543 118.767 -0.224 RESID 58 (L): HA 3.974 3.974 3.947 0.027 RESID 58 (L): C 178.656 178.656 178.471 0.185 RESID 58 (L): CA 59.108 59.108 58.225 0.883 RESID 58 (L): CB 42.838 42.838 42.212 0.626 RESID 58 (L): H 8.392 8.392 8.079 0.313 RESID 59 (S): N 110.851 110.851 110.812 0.039 RESID 59 (S): HA 4.122 4.122 4.228 -0.106 RESID 59 (S): C 174.223 174.223 175.537 -1.314 RESID 59 (S): CA 61.658 61.658 60.903 0.755 RESID 59 (S): CB 64.420 64.420 63.180 1.240 RESID 59 (S): H 7.832 7.832 7.972 -0.140 RESID 60 (K): N 118.073 118.073 121.077 -3.004 RESID 60 (K): HA 4.157 4.157 4.195 -0.038 RESID 60 (K): C 176.340 176.340 176.597 -0.257 RESID 60 (K): CA 57.565 57.565 57.735 -0.170 RESID 60 (K): CB 33.415 33.415 32.864 0.551 RESID 60 (K): H 7.073 7.073 7.461 -0.388 RESID 61 (D): N 121.471 121.471 121.687 -0.216 RESID 61 (D): HA 4.697 4.697 4.735 -0.038 RESID 61 (D): C 174.671 174.671 176.218 -1.547 RESID 61 (D): CA 54.534 54.534 54.688 -0.154 RESID 61 (D): CB 43.767 43.767 41.534 2.233 RESID 61 (D): H 7.517 7.517 7.800 -0.283 RESID 62 (E): N 125.751 125.751 127.827 -2.076 RESID 62 (E): HA 3.910 3.910 3.843 0.067 RESID 62 (E): C 178.138 178.138 177.851 0.287 RESID 62 (E): CA 60.448 60.448 59.868 0.580 RESID 62 (E): CB 30.782 30.782 29.860 0.922 RESID 62 (E): H 8.682 8.682 8.581 0.101 RESID 63 (Q): N 117.838 117.838 117.249 0.589 RESID 63 (Q): HA 4.121 4.121 4.112 0.009 RESID 63 (Q): C 178.380 178.380 178.383 -0.003 RESID 63 (Q): CA 60.271 60.271 58.457 1.814 RESID 63 (Q): CB 29.815 29.815 27.901 1.914 RESID 63 (Q): H 8.064 8.064 8.556 -0.492 RESID 64 (I): N 121.112 121.112 121.118 -0.006 RESID 64 (I): HA 3.428 3.428 3.748 -0.320 RESID 64 (I): C 177.601 177.601 177.638 -0.037 RESID 64 (I): CA 67.211 67.211 64.893 2.318 RESID 64 (I): CB 38.348 38.348 38.099 0.249 RESID 64 (I): H 8.421 8.421 7.294 1.127 RESID 65 (K): N 116.289 116.289 117.747 -1.458 RESID 65 (K): HA 4.088 4.088 4.303 -0.215 RESID 65 (K): C 178.269 178.269 177.371 0.898 RESID 65 (K): CA 59.040 59.040 58.009 1.031 RESID 65 (K): CB 33.345 33.345 32.241 1.104 RESID 65 (K): H 8.016 8.016 8.000 0.016 RESID 66 (K): N 115.520 115.520 120.722 -5.202 RESID 66 (K): HA 4.324 4.324 4.233 0.091 RESID 66 (K): C 178.543 178.543 177.968 0.575 RESID 66 (K): CA 59.184 59.184 58.706 0.478 RESID 66 (K): CB 35.252 35.252 33.368 1.884 RESID 66 (K): H 7.764 7.764 8.031 -0.267 RESID 67 (E): N 115.048 115.048 115.744 -0.696 RESID 67 (E): HA 4.459 4.459 4.459 -0.000 RESID 67 (E): C 175.334 175.334 175.349 -0.015 RESID 67 (E): CA 58.002 58.002 56.106 1.896 RESID 67 (E): CB 33.301 33.301 31.643 1.658 RESID 67 (E): H 8.331 8.331 7.945 0.386 RESID 68 (A): N 119.016 119.016 122.229 -3.213 RESID 68 (A): HA 5.003 5.003 4.576 0.427 RESID 68 (A): C 174.999 174.999 175.471 -0.472 RESID 68 (A): CA 50.847 50.847 51.003 -0.156 RESID 68 (A): CB 23.074 23.074 21.826 1.248 RESID 68 (A): H 7.870 7.870 7.644 0.226 RESID 69 (R): N 122.196 122.196 120.234 1.962 RESID 69 (R): HA 4.382 4.382 4.810 -0.428 RESID 69 (R): C 173.247 173.247 174.000 -0.753 RESID 69 (R): CA 56.591 56.591 55.388 1.203 RESID 69 (R): CB 33.540 33.540 32.687 0.853 RESID 69 (R): H 8.562 8.562 8.403 0.159 RESID 70 (I): N 125.388 125.388 122.862 2.526 RESID 70 (I): HA 4.855 4.855 4.297 0.558 RESID 70 (I): C 174.775 174.775 174.514 0.261 RESID 70 (I): CA 60.378 60.378 59.784 0.594 RESID 70 (I): CB 41.422 41.422 40.864 0.558 RESID 70 (I): H 8.211 8.211 8.307 -0.096 RESID 71 (N): N 126.356 126.356 121.781 4.575 RESID 71 (N): HA 5.169 5.169 5.010 0.159 RESID 71 (N): C 172.962 172.962 174.480 -1.518 RESID 71 (N): CA 52.569 52.569 51.386 1.183 RESID 71 (N): CB 42.743 42.743 41.313 1.430 RESID 71 (N): H 9.211 9.211 8.940 0.271 RESID 72 (V): N 119.007 119.007 119.891 -0.884 RESID 72 (V): HA 4.887 4.887 4.648 0.239 RESID 72 (V): C 175.226 175.226 175.179 0.047 RESID 72 (V): CA 61.602 61.602 61.108 0.494 RESID 72 (V): CB 36.098 36.098 33.599 2.499 RESID 72 (V): H 8.300 8.300 8.412 -0.112 RESID 73 (T): N 123.404 123.404 121.968 1.436 RESID 73 (T): HA 4.684 4.684 4.834 -0.150 RESID 73 (T): C 171.621 171.621 172.901 -1.280 RESID 73 (T): CA 62.043 62.043 61.280 0.763 RESID 73 (T): CB 72.668 72.668 70.932 1.736 RESID 73 (T): H 8.601 8.601 8.723 -0.122 RESID 74 (A): N 129.797 129.797 129.698 0.099 RESID 74 (A): HA 5.725 5.725 5.018 0.707 RESID 74 (A): C 176.399 176.399 175.313 1.086 RESID 74 (A): CA 50.702 50.702 50.677 0.025 RESID 74 (A): CB 24.470 24.470 22.057 2.413 RESID 74 (A): H 10.017 10.017 8.524 1.493 RESID 75 (Y): N 119.098 119.098 120.485 -1.387 RESID 75 (Y): HA 4.612 4.612 4.945 -0.333 RESID 75 (Y): C 174.901 174.901 174.799 0.102 RESID 75 (Y): CA 59.532 59.532 56.908 2.624 RESID 75 (Y): CB 41.521 41.521 41.623 -0.102 RESID 75 (Y): H 8.929 8.929 8.577 0.352 RESID 76 (Q): N 130.882 130.882 124.797 6.085 RESID 76 (Q): HA 3.727 3.727 3.975 -0.248 RESID 76 (Q): C 176.768 176.768 175.813 0.955 RESID 76 (Q): CA 57.026 57.026 57.619 -0.593 RESID 76 (Q): CB 27.602 27.602 27.739 -0.137 RESID 76 (Q): H 10.082 10.082 9.898 0.184 RESID 77 (G): N 106.396 106.396 103.126 3.270 RESID 77 (G): C 173.173 173.173 173.580 -0.407 RESID 77 (G): CA 46.664 46.664 45.185 1.479 RESID 77 (G): H 9.218 9.218 8.314 0.904 RESID 78 (K): N 121.088 121.088 120.596 0.492 RESID 78 (K): HA 4.891 4.891 4.703 0.188 RESID 78 (K): C 175.585 175.585 175.271 0.314 RESID 78 (K): CA 56.458 56.458 54.634 1.824 RESID 78 (K): CB 33.459 33.459 34.083 -0.624 RESID 78 (K): H 7.964 7.964 7.420 0.543 RESID 79 (V): N 122.912 122.912 121.145 1.767 RESID 79 (V): HA 4.309 4.309 4.785 -0.476 RESID 79 (V): C 172.662 172.662 174.130 -1.468 RESID 79 (V): CA 62.667 62.667 61.074 1.593 RESID 79 (V): CB 35.267 35.267 34.049 1.218 RESID 79 (V): H 8.898 8.898 8.746 0.152 RESID 80 (L): N 131.036 131.036 128.698 2.338 RESID 80 (L): HA 4.937 4.937 5.720 -0.783 RESID 80 (L): C 174.406 174.406 174.195 0.211 RESID 80 (L): CA 54.962 54.962 53.024 1.938 RESID 80 (L): CB 45.283 45.283 45.877 -0.594 RESID 80 (L): H 9.508 9.508 9.257 0.251 RESID 81 (L): N 124.583 124.583 126.497 -1.914 RESID 81 (L): HA 4.888 4.888 5.490 -0.602 RESID 81 (L): C 174.480 174.480 175.093 -0.613 RESID 81 (L): CA 53.850 53.850 53.567 0.283 RESID 81 (L): CB 44.127 44.127 46.267 -2.140 RESID 81 (L): H 8.364 8.364 9.302 -0.938 RESID 82 (V): N 113.407 113.407 117.274 -3.867 RESID 82 (V): HA 4.131 4.131 5.671 -1.540 RESID 82 (V): C 173.952 173.952 175.116 -1.164 RESID 82 (V): CA 58.973 58.973 59.518 -0.545 RESID 82 (V): CB 35.546 35.546 35.377 0.169 RESID 82 (V): H 8.180 8.180 8.638 -0.458 RESID 83 (G): N 107.677 107.677 110.723 -3.046 RESID 83 (G): C 174.886 174.886 171.829 3.057 RESID 83 (G): CA 44.504 44.504 46.070 -1.566 RESID 83 (G): H 9.662 9.662 8.395 1.267 RESID 84 (Q): N 123.584 123.584 117.769 5.815 RESID 84 (Q): C 174.350 174.350 173.939 0.411 RESID 84 (Q): CA 56.850 56.850 53.493 3.357 RESID 84 (Q): CB 33.853 33.853 32.422 1.431 RESID 84 (Q): H 9.057 9.057 8.708 0.349 RESID 85 (S): N 114.430 114.430 115.449 -1.019 RESID 85 (S): CA 62.782 62.782 54.922 7.860 RESID 85 (S): CB 67.222 67.222 65.567 1.655 RESID 85 (S): H 8.366 8.366 8.659 -0.293 RESID 86 (P): HA 4.354 4.354 4.481 -0.127 RESID 86 (P): C 175.810 175.810 175.980 -0.170 RESID 86 (P): CA 65.003 65.003 63.919 1.084 RESID 86 (P): CB 33.354 33.354 32.247 1.107 RESID 87 (N): N 112.562 112.562 117.312 -4.750 RESID 87 (N): HA 4.898 4.898 4.865 0.033 RESID 87 (N): C 175.699 175.699 174.927 0.772 RESID 87 (N): CA 53.244 53.244 52.495 0.749 RESID 87 (N): CB 42.290 42.290 41.099 1.191 RESID 87 (N): H 7.400 7.400 7.650 -0.250 RESID 88 (A): N 127.024 127.024 128.261 -1.237 RESID 88 (A): HA 4.042 4.042 4.044 -0.002 RESID 88 (A): C 179.540 179.540 178.893 0.647 RESID 88 (A): CA 55.607 55.607 54.949 0.658 RESID 88 (A): CB 19.528 19.528 18.629 0.899 RESID 88 (A): H 9.111 9.111 8.854 0.257 RESID 89 (E): N 120.709 120.709 119.478 1.231 RESID 89 (E): HA 4.060 4.060 4.058 0.002 RESID 89 (E): C 179.667 179.667 178.792 0.875 RESID 89 (E): CA 60.707 60.707 59.224 1.483 RESID 89 (E): CB 29.721 29.721 28.724 0.997 RESID 89 (E): H 8.527 8.527 8.875 -0.348 RESID 90 (L): N 119.223 119.223 120.027 -0.804 RESID 90 (L): HA 3.940 3.940 4.017 -0.077 RESID 90 (L): C 178.643 178.643 179.237 -0.594 RESID 90 (L): CA 58.650 58.650 57.760 0.890 RESID 90 (L): CB 41.765 41.765 41.820 -0.055 RESID 90 (L): H 7.949 7.949 7.576 0.373 RESID 91 (S): N 112.668 112.668 114.747 -2.079 RESID 91 (S): HA 3.942 3.942 4.164 -0.222 RESID 91 (S): C 175.678 175.678 176.704 -1.026 RESID 91 (S): CA 61.372 61.372 61.958 -0.586 RESID 91 (S): CB 63.564 63.564 63.084 0.480 RESID 91 (S): H 6.922 6.922 7.633 -0.711 RESID 92 (A): N 122.203 122.203 124.517 -2.314 RESID 92 (A): HA 3.862 3.862 4.064 -0.202 RESID 92 (A): C 180.831 180.831 178.964 1.867 RESID 92 (A): CA 56.045 56.045 55.421 0.624 RESID 92 (A): CB 18.894 18.894 18.130 0.764 RESID 92 (A): H 7.787 7.787 8.694 -0.907 RESID 93 (R): N 120.613 120.613 119.521 1.092 RESID 93 (R): HA 4.026 4.026 4.177 -0.151 RESID 93 (R): C 177.924 177.924 178.238 -0.314 RESID 93 (R): CA 60.429 60.429 59.191 1.238 RESID 93 (R): CB 31.583 31.583 30.233 1.350 RESID 93 (R): H 8.112 8.112 8.341 -0.229 RESID 94 (A): N 121.200 121.200 121.786 -0.586 RESID 94 (A): HA 3.754 3.754 3.977 -0.223 RESID 94 (A): C 178.440 178.440 179.087 -0.647 RESID 94 (A): CA 56.029 56.029 55.327 0.702 RESID 94 (A): CB 19.176 19.176 18.196 0.980 RESID 94 (A): H 8.101 8.101 8.169 -0.068 RESID 95 (K): N 116.685 116.685 119.123 -2.438 RESID 95 (K): HA 3.641 3.641 3.927 -0.286 RESID 95 (K): C 177.153 177.153 178.676 -1.523 RESID 95 (K): CA 61.094 61.094 59.399 1.695 RESID 95 (K): CB 33.135 33.135 32.316 0.819 RESID 95 (K): H 7.599 7.599 7.969 -0.370 RESID 96 (Q): N 118.337 118.337 117.189 1.148 RESID 96 (Q): HA 3.946 3.946 4.083 -0.137 RESID 96 (Q): C 179.334 179.334 178.740 0.594 RESID 96 (Q): CA 59.940 59.940 58.378 1.562 RESID 96 (Q): CB 29.294 29.294 28.474 0.820 RESID 96 (Q): H 7.754 7.754 7.877 -0.123 RESID 97 (I): N 120.633 120.633 119.970 0.663 RESID 97 (I): C 179.622 179.622 177.183 2.439 RESID 97 (I): CA 66.266 66.266 62.218 4.048 RESID 97 (I): CB 39.275 39.275 36.909 2.366 RESID 97 (I): H 8.566 8.566 8.183 0.383 RESID 98 (A): N 122.084 122.084 122.165 -0.081 RESID 98 (A): HA 3.883 3.883 4.069 -0.186 RESID 98 (A): C 177.663 177.663 178.051 -0.388 RESID 98 (A): CA 56.537 56.537 54.656 1.881 RESID 98 (A): CB 20.412 20.412 19.521 0.891 RESID 98 (A): H 8.268 8.268 7.899 0.369 RESID 99 (M): N 112.053 112.053 114.503 -2.450 RESID 99 (M): HA 3.886 3.886 4.555 -0.669 RESID 99 (M): C 177.095 177.095 177.890 -0.795 RESID 99 (M): CA 58.750 58.750 56.270 2.479 RESID 99 (M): CB 34.591 34.591 34.538 0.053 RESID 100 (G): N 104.372 104.372 109.044 -4.672 RESID 100 (G): C 174.134 174.134 173.684 0.450 RESID 100 (G): CA 45.739 45.739 45.219 0.520 RESID 100 (G): H 7.509 7.509 7.830 -0.321 RESID 101 (V): N 122.787 122.787 124.406 -1.619 RESID 101 (V): HA 3.795 3.795 4.354 -0.559 RESID 101 (V): C 175.927 175.927 174.445 1.482 RESID 101 (V): CA 63.507 63.507 61.921 1.586 RESID 101 (V): CB 32.522 32.522 33.024 -0.502 RESID 101 (V): H 7.289 7.289 8.107 -0.818 RESID 102 (D): N 129.235 129.235 127.781 1.454 RESID 102 (D): HA 4.265 4.265 4.705 -0.440 RESID 102 (D): C 175.482 175.482 176.412 -0.930 RESID 102 (D): CA 57.152 57.152 54.451 2.701 RESID 102 (D): CB 41.565 41.565 41.417 0.148 RESID 102 (D): H 8.546 8.546 8.472 0.074 RESID 103 (G): N 113.812 113.812 108.935 4.877 RESID 103 (G): C 173.605 173.605 173.520 0.085 RESID 103 (G): CA 45.623 45.623 45.653 -0.029 RESID 103 (G): H 8.500 8.500 8.343 0.157 RESID 104 (A): N 122.115 122.115 123.477 -1.362 RESID 104 (A): HA 4.270 4.270 4.539 -0.269 RESID 104 (A): C 175.845 175.845 177.512 -1.667 RESID 104 (A): CA 52.204 52.204 51.803 0.401 RESID 104 (A): CB 19.199 19.199 18.729 0.470 RESID 104 (A): H 7.714 7.714 7.709 0.005 RESID 105 (N): N 123.360 123.360 122.651 0.709 RESID 105 (N): HA 4.791 4.791 4.576 0.215 RESID 105 (N): C 176.087 176.087 174.986 1.101 RESID 105 (N): CA 55.426 55.426 55.143 0.283 RESID 105 (N): CB 40.684 40.684 39.481 1.203 RESID 105 (N): H 9.144 9.144 8.295 0.849 RESID 106 (E): N 118.819 118.819 117.340 1.479 RESID 106 (E): HA 4.877 4.877 4.423 0.454 RESID 106 (E): C 174.076 174.076 174.087 -0.011 RESID 106 (E): CA 56.775 56.775 55.072 1.703 RESID 106 (E): CB 34.853 34.853 33.385 1.468 RESID 106 (E): H 7.725 7.725 7.962 -0.237 RESID 107 (V): N 122.777 122.777 122.206 0.571 RESID 107 (V): C 174.360 174.360 174.326 0.034 RESID 107 (V): CA 61.740 61.740 60.946 0.794 RESID 107 (V): CB 35.769 35.769 33.537 2.232 RESID 107 (V): H 8.681 8.681 8.219 0.463 RESID 108 (Y): N 128.545 128.545 128.713 -0.168 RESID 108 (Y): C 174.442 174.442 173.804 0.638 RESID 108 (Y): CA 57.327 57.327 56.834 0.493 RESID 108 (Y): CB 40.611 40.611 40.746 -0.135 RESID 108 (Y): H 9.594 9.594 9.013 0.581 RESID 109 (N): N 121.787 121.787 123.404 -1.617 RESID 109 (N): HA 4.892 4.892 5.286 -0.394 RESID 109 (N): C 174.608 174.608 174.048 0.560 RESID 109 (N): CA 52.984 52.984 52.507 0.477 RESID 109 (N): CB 39.208 39.208 40.447 -1.238 RESID 109 (N): H 8.899 8.899 8.916 -0.017 RESID 110 (E): N 126.212 126.212 127.820 -1.608 RESID 110 (E): C 174.859 174.859 174.703 0.156 RESID 110 (E): CA 54.985 54.985 54.791 0.195 RESID 110 (E): CB 30.059 30.059 32.556 -2.497 RESID 110 (E): H 8.586 8.586 9.171 -0.585 RESID 111 (I): N 120.638 120.638 125.197 -4.559 RESID 111 (I): HA 3.385 3.385 4.751 -1.366 RESID 111 (I): C 177.395 177.395 176.690 0.705 RESID 111 (I): CA 64.041 64.041 58.992 5.049 RESID 111 (I): CB 38.786 38.786 39.132 -0.346 RESID 111 (I): H 7.510 7.510 8.858 -1.348 RESID 112 (R): N 128.288 128.288 127.902 0.386 RESID 112 (R): C 175.255 175.255 175.163 0.092 RESID 112 (R): CA 53.742 53.742 55.875 -2.133 RESID 112 (R): CB 31.351 31.351 29.049 2.302 RESID 112 (R): H 8.382 8.382 8.831 -0.449 RESID 113 (Q): N 121.245 121.245 121.170 0.075 RESID 113 (Q): HA 4.960 4.960 4.471 0.489 RESID 113 (Q): C 176.722 176.722 174.995 1.727 RESID 113 (Q): CA 56.227 56.227 55.514 0.713 RESID 113 (Q): CB 29.898 29.898 29.458 0.440 RESID 113 (Q): H 8.565 8.565 7.801 0.764 RESID 114 (G): N 115.185 115.185 114.718 0.467 RESID 114 (G): C 171.061 171.061 173.284 -2.223 RESID 114 (G): CA 45.317 45.317 44.598 0.719 RESID 114 (G): H 8.151 8.151 8.354 -0.203 RESID 115 (Q): N 115.852 115.852 120.605 -4.753 RESID 115 (Q): HA 4.484 4.484 4.877 -0.393 RESID 115 (Q): CA 54.033 54.033 53.632 0.401 RESID 115 (Q): CB 29.558 29.558 29.258 0.300 RESID 115 (Q): H 7.903 7.903 8.463 -0.560 RESID 116 (P): C 177.337 177.337 177.003 0.334 RESID 116 (P): CA 64.336 64.336 62.203 2.133 RESID 116 (P): CB 33.714 33.714 32.437 1.278 RESID 117 (I): N 118.035 118.035 117.858 0.177 RESID 117 (I): HA 4.245 4.245 3.966 0.279 RESID 117 (I): C 175.481 175.481 175.686 -0.205 RESID 117 (I): CA 62.714 62.714 62.948 -0.234 RESID 117 (I): CB 39.312 39.312 38.348 0.964 RESID 117 (I): H 7.235 7.235 8.591 -1.356 RESID 118 (G): N 106.683 106.683 104.538 2.145 RESID 118 (G): C 174.367 174.367 173.914 0.453 RESID 118 (G): CA 44.869 44.869 44.602 0.267 RESID 118 (G): H 8.117 8.117 7.409 0.708 RESID 119 (L): N 118.761 118.761 120.696 -1.935 RESID 119 (L): HA 4.072 4.072 4.240 -0.168 RESID 119 (L): C 180.666 180.666 178.914 1.752 RESID 119 (L): CA 58.816 58.816 58.220 0.596 RESID 119 (L): CB 43.027 43.027 41.815 1.212 RESID 119 (L): H 8.388 8.388 8.408 -0.020 RESID 120 (G): N 109.088 109.088 106.918 2.170 RESID 120 (G): C 177.039 177.039 175.934 1.105 RESID 120 (G): CA 47.986 47.986 46.956 1.030 RESID 120 (G): H 8.921 8.921 8.524 0.397 RESID 121 (E): N 123.826 123.826 122.087 1.739 RESID 121 (E): HA 4.127 4.127 4.036 0.091 RESID 121 (E): C 178.795 178.795 178.637 0.158 RESID 121 (E): CA 60.744 60.744 58.984 1.760 RESID 121 (E): CB 30.620 30.620 28.752 1.868 RESID 121 (E): H 8.173 8.173 8.796 -0.623 RESID 122 (A): N 122.626 122.626 122.665 -0.039 RESID 122 (A): HA 4.205 4.205 4.307 -0.102 RESID 122 (A): C 180.721 180.721 179.738 0.983 RESID 122 (A): CA 56.059 56.059 55.046 1.013 RESID 122 (A): CB 19.080 19.080 18.152 0.928 RESID 122 (A): H 8.443 8.443 7.659 0.784 RESID 123 (S): N 114.755 114.755 115.229 -0.474 RESID 123 (S): HA 4.381 4.381 4.123 0.258 RESID 123 (S): C 177.353 177.353 177.018 0.335 RESID 123 (S): CA 62.656 62.656 62.728 -0.072 RESID 123 (S): CB 63.438 63.438 62.772 0.666 RESID 123 (S): H 8.349 8.349 7.743 0.606 RESID 124 (N): N 122.791 122.791 119.703 3.088 RESID 124 (N): HA 4.669 4.669 4.739 -0.070 RESID 124 (N): C 176.973 176.973 177.147 -0.174 RESID 124 (N): CA 57.570 57.570 55.547 2.023 RESID 124 (N): CB 39.520 39.520 38.652 0.868 RESID 124 (N): H 7.759 7.759 7.769 -0.010 RESID 125 (D): N 121.109 121.109 121.641 -0.532 RESID 125 (D): HA 4.448 4.448 4.329 0.119 RESID 125 (D): C 178.314 178.314 178.341 -0.027 RESID 125 (D): CA 58.905 58.905 57.814 1.091 RESID 125 (D): CB 40.895 40.895 40.655 0.240 RESID 125 (D): H 8.176 8.176 8.612 -0.436 RESID 126 (T): N 115.915 115.915 116.348 -0.433 RESID 126 (T): HA 3.987 3.987 4.042 -0.055 RESID 126 (T): C 176.741 176.741 176.501 0.240 RESID 126 (T): CA 67.650 67.650 66.610 1.040 RESID 126 (T): CB 69.683 69.683 68.682 1.001 RESID 126 (T): H 7.896 7.896 8.399 -0.503 RESID 127 (W): N 124.991 124.991 124.270 0.721 RESID 127 (W): HA 4.431 4.431 4.307 0.124 RESID 127 (W): C 178.246 178.246 177.762 0.484 RESID 127 (W): CA 61.962 61.962 59.788 2.174 RESID 127 (W): CB 29.875 29.875 29.716 0.159 RESID 127 (W): H 7.885 7.885 7.493 0.392 RESID 128 (I): N 121.564 121.564 119.686 1.878 RESID 128 (I): HA 3.294 3.294 3.157 0.137 RESID 128 (I): C 177.992 177.992 177.669 0.323 RESID 128 (I): CA 67.452 67.452 65.723 1.729 RESID 128 (I): CB 38.461 38.461 37.889 0.572 RESID 128 (I): H 8.767 8.767 8.769 -0.002 RESID 129 (T): N 118.077 118.077 116.366 1.711 RESID 129 (T): HA 3.450 3.450 3.955 -0.505 RESID 129 (T): C 175.846 175.846 176.589 -0.743 RESID 129 (T): CA 68.366 68.366 67.482 0.884 RESID 129 (T): CB 69.176 69.176 68.361 0.815 RESID 129 (T): H 8.748 8.748 8.555 0.193 RESID 130 (T): N 116.905 116.905 117.492 -0.587 RESID 130 (T): HA 3.783 3.783 3.928 -0.145 RESID 130 (T): C 176.583 176.583 175.814 0.769 RESID 130 (T): CA 67.805 67.805 67.178 0.627 RESID 130 (T): CB 69.648 69.648 68.566 1.082 RESID 130 (T): H 8.059 8.059 7.998 0.061 RESID 131 (K): N 124.221 124.221 121.271 2.950 RESID 131 (K): HA 3.904 3.904 3.939 -0.035 RESID 131 (K): C 179.483 179.483 178.802 0.681 RESID 131 (K): CA 59.847 59.847 59.164 0.682 RESID 131 (K): CB 32.891 32.891 31.786 1.105 RESID 131 (K): H 8.146 8.146 7.616 0.530 RESID 132 (V): N 120.235 120.235 117.419 2.816 RESID 132 (V): HA 3.349 3.349 3.587 -0.238 RESID 132 (V): C 178.101 178.101 177.656 0.445 RESID 132 (V): CA 68.299 68.299 65.955 2.344 RESID 132 (V): CB 32.609 32.609 31.459 1.151 RESID 132 (V): H 9.176 9.176 8.099 1.077 RESID 133 (R): N 117.544 117.544 120.009 -2.465 RESID 133 (R): HA 3.797 3.797 3.934 -0.137 RESID 133 (R): C 178.925 178.925 178.228 0.697 RESID 133 (R): CA 61.552 61.552 59.417 2.135 RESID 133 (R): CB 31.128 31.128 29.532 1.596 RESID 133 (R): H 8.690 8.690 8.384 0.306 RESID 134 (S): N 113.254 113.254 116.146 -2.892 RESID 134 (S): HA 4.210 4.210 4.117 0.093 RESID 134 (S): C 176.870 176.870 176.823 0.047 RESID 134 (S): CA 62.751 62.751 61.480 1.271 RESID 134 (S): CB 63.623 63.623 62.794 0.829 RESID 134 (S): H 8.074 8.074 8.085 -0.011 RESID 135 (Q): N 120.359 120.359 119.530 0.829 RESID 135 (Q): HA 4.130 4.130 4.093 0.037 RESID 135 (Q): C 179.464 179.464 178.163 1.301 RESID 135 (Q): CA 58.853 58.853 58.247 0.606 RESID 135 (Q): CB 29.922 29.922 29.019 0.903 RESID 135 (Q): H 7.944 7.944 7.526 0.418 RESID 136 (L): N 120.435 120.435 118.277 2.158 RESID 136 (L): C 178.802 178.802 179.357 -0.555 RESID 136 (L): CA 59.153 59.153 57.465 1.688 RESID 136 (L): CB 42.362 42.362 41.747 0.615 RESID 136 (L): H 8.456 8.456 7.888 0.568 RESID 137 (L): N 116.989 116.989 118.386 -1.397 RESID 137 (L): HA 4.189 4.189 4.250 -0.061 RESID 137 (L): C 178.647 178.647 178.191 0.456 RESID 137 (L): CA 58.269 58.269 56.747 1.522 RESID 137 (L): CB 43.184 43.184 41.488 1.696 RESID 137 (L): H 7.714 7.714 8.356 -0.642 RESID 138 (T): N 107.380 107.380 110.421 -3.041 RESID 138 (T): HA 4.276 4.276 4.119 0.157 RESID 138 (T): C 174.668 174.668 175.029 -0.361 RESID 138 (T): CA 63.230 63.230 63.584 -0.354 RESID 138 (T): CB 70.329 70.329 68.616 1.713 RESID 138 (T): H 7.450 7.450 7.736 -0.286 RESID 139 (S): N 115.703 115.703 118.531 -2.828 RESID 139 (S): HA 4.486 4.486 4.482 0.004 RESID 139 (S): C 175.546 175.546 175.381 0.165 RESID 139 (S): CA 58.670 58.670 58.142 0.528 RESID 139 (S): CB 65.182 65.182 64.052 1.130 RESID 139 (S): H 7.221 7.221 7.458 -0.237 RESID 140 (D): N 126.239 126.239 125.890 0.349 RESID 140 (D): HA 4.566 4.566 4.396 0.170 RESID 140 (D): C 176.755 176.755 176.379 0.376 RESID 140 (D): CA 56.569 56.569 55.932 0.637 RESID 140 (D): CB 41.422 41.422 40.169 1.252 RESID 140 (D): H 8.824 8.824 8.950 -0.126 RESID 141 (L): N 117.979 117.979 119.829 -1.850 RESID 141 (L): HA 4.225 4.225 4.382 -0.157 RESID 141 (L): C 176.879 176.879 176.694 0.185 RESID 141 (L): CA 56.843 56.843 54.460 2.383 RESID 141 (L): CB 44.608 44.608 42.760 1.848 RESID 141 (L): H 8.134 8.134 7.543 0.591 RESID 142 (V): N 112.212 112.212 119.517 -7.305 RESID 142 (V): HA 4.456 4.456 3.942 0.514 RESID 142 (V): C 175.487 175.487 174.894 0.593 RESID 142 (V): CA 61.586 61.586 62.074 -0.488 RESID 142 (V): CB 34.917 34.917 32.448 2.469 RESID 142 (V): H 7.050 7.050 7.266 -0.216 RESID 143 (K): N 125.343 125.343 128.596 -3.253 RESID 143 (K): C 177.272 177.272 176.933 0.339 RESID 143 (K): CA 57.832 57.832 55.252 2.580 RESID 143 (K): CB 33.036 33.036 33.690 -0.654 RESID 143 (K): H 8.486 8.486 8.039 0.447 RESID 144 (S): N 119.014 119.014 121.452 -2.438 RESID 144 (S): C 175.271 175.271 175.157 0.114 RESID 144 (S): CA 61.452 61.452 61.014 0.438 RESID 144 (S): CB 63.947 63.947 63.014 0.933 RESID 144 (S): H 8.516 8.516 8.835 -0.319 RESID 145 (S): N 115.671 115.671 118.537 -2.866 RESID 145 (S): HA 4.371 4.371 4.530 -0.159 RESID 145 (S): C 174.636 174.636 173.582 1.054 RESID 145 (S): CA 60.795 60.795 58.422 2.373 RESID 145 (S): CB 64.536 64.536 62.059 2.477 RESID 145 (S): H 8.111 8.111 8.416 -0.305 RESID 146 (N): N 120.680 120.680 120.679 0.001 RESID 146 (N): HA 4.924 4.924 4.896 0.028 RESID 146 (N): C 173.188 173.188 173.268 -0.080 RESID 146 (N): CA 53.982 53.982 54.198 -0.216 RESID 146 (N): CB 39.738 39.738 41.225 -1.487 RESID 146 (N): H 8.301 8.301 8.305 -0.004 RESID 147 (V): N 117.770 117.770 120.570 -2.800 RESID 147 (V): HA 4.583 4.583 4.543 0.040 RESID 147 (V): C 174.671 174.671 174.302 0.369 RESID 147 (V): CA 62.228 62.228 60.171 2.057 RESID 147 (V): CB 35.257 35.257 33.205 2.052 RESID 147 (V): H 7.519 7.519 7.541 -0.022 RESID 148 (K): N 128.488 128.488 128.636 -0.148 RESID 148 (K): HA 4.608 4.608 4.556 0.052 RESID 148 (K): C 174.586 174.586 174.560 0.026 RESID 148 (K): CA 55.919 55.919 53.627 2.292 RESID 148 (K): CB 35.958 35.958 33.835 2.123 RESID 148 (K): H 8.852 8.852 8.820 0.032 RESID 149 (V): N 124.716 124.716 125.817 -1.101 RESID 149 (V): HA 4.738 4.738 5.070 -0.332 RESID 149 (V): C 175.194 175.194 175.228 -0.034 RESID 149 (V): CA 61.916 61.916 59.548 2.368 RESID 149 (V): CB 35.831 35.831 33.796 2.035 RESID 149 (V): H 8.398 8.398 8.545 -0.147 RESID 150 (T): N 122.209 122.209 124.762 -2.553 RESID 150 (T): HA 4.481 4.481 4.668 -0.187 RESID 150 (T): C 171.249 171.249 172.711 -1.462 RESID 150 (T): CA 62.736 62.736 61.756 0.980 RESID 150 (T): CB 72.174 72.174 71.989 0.185 RESID 150 (T): H 8.568 8.568 9.288 -0.720 RESID 151 (T): N 123.096 123.096 124.648 -1.552 RESID 151 (T): HA 5.444 5.444 4.857 0.587 RESID 151 (T): C 173.987 173.987 173.541 0.446 RESID 151 (T): CA 63.147 63.147 61.114 2.033 RESID 151 (T): CB 70.199 70.199 70.476 -0.277 RESID 151 (T): H 7.918 7.918 8.420 -0.502 RESID 152 (E): N 126.410 126.410 125.736 0.674 RESID 152 (E): CA 55.349 55.349 54.123 1.226 RESID 152 (E): CB 34.084 34.084 33.589 0.495 RESID 152 (E): H 9.248 9.248 8.918 0.330 RESID 153 (N): HA 4.427 4.427 4.422 0.005 RESID 153 (N): C 176.914 176.914 175.918 0.996 RESID 153 (N): CA 53.304 53.304 53.824 -0.520 RESID 153 (N): CB 38.376 38.376 37.309 1.067 RESID 154 (G): N 105.279 105.279 111.604 -6.325 RESID 154 (G): C 170.905 170.905 173.391 -2.486 RESID 154 (G): CA 46.791 46.791 45.523 1.268 RESID 154 (G): H 9.426 9.426 8.359 1.067 RESID 155 (E): N 122.830 122.830 121.372 1.458 RESID 155 (E): C 173.770 173.770 174.928 -1.158 RESID 155 (E): CA 55.292 55.292 53.642 1.650 RESID 155 (E): CB 31.208 31.208 31.371 -0.163 RESID 155 (E): H 7.742 7.742 7.405 0.337 RESID 156 (V): N 127.366 127.366 122.678 4.688 RESID 156 (V): HA 4.357 4.357 4.180 0.177 RESID 156 (V): C 173.759 173.759 174.298 -0.539 RESID 156 (V): CA 62.607 62.607 61.589 1.018 RESID 156 (V): CB 34.441 34.441 33.298 1.143 RESID 156 (V): H 8.452 8.452 8.712 -0.260 RESID 157 (F): N 125.804 125.804 124.627 1.177 RESID 157 (F): C 175.407 175.407 174.660 0.747 RESID 157 (F): CA 56.953 56.953 55.482 1.471 RESID 157 (F): CB 42.634 42.634 41.650 0.984 RESID 157 (F): H 9.672 9.672 9.097 0.575 RESID 158 (L): N 119.140 119.140 122.125 -2.985 RESID 158 (L): C 174.102 174.102 175.572 -1.470 RESID 158 (L): CA 53.165 53.165 53.916 -0.751 RESID 158 (L): CB 46.561 46.561 46.159 0.402 RESID 158 (L): H 7.509 7.509 9.126 -1.617 RESID 159 (M): N 119.471 119.471 120.471 -1.000 RESID 159 (M): HA 4.143 4.143 4.625 -0.482 RESID 159 (M): C 173.915 173.915 174.448 -0.533 RESID 159 (M): CA 54.937 54.937 54.148 0.789 RESID 159 (M): CB 39.588 39.588 37.766 1.823 RESID 160 (G): N 108.581 108.581 108.606 -0.025 RESID 160 (G): C 171.109 171.109 171.491 -0.382 RESID 160 (G): CA 45.663 45.663 44.176 1.487 RESID 160 (G): H 8.259 8.259 7.951 0.308 RESID 161 (L): N 124.573 124.573 123.295 1.278 RESID 161 (L): HA 5.339 5.339 4.733 0.606 RESID 161 (L): C 175.915 175.915 175.425 0.490 RESID 161 (L): CA 55.199 55.199 54.164 1.035 RESID 161 (L): CB 44.401 44.401 42.959 1.442 RESID 161 (L): H 7.557 7.557 7.945 -0.388 RESID 162 (V): N 116.068 116.068 117.337 -1.269 RESID 162 (V): HA 4.872 4.872 4.679 0.193 RESID 162 (V): C 176.196 176.196 175.425 0.771 RESID 162 (V): CA 59.465 59.465 58.912 0.553 RESID 162 (V): CB 38.054 38.054 34.843 3.211 RESID 162 (V): H 8.074 8.074 8.879 -0.805 RESID 163 (T): N 110.506 110.506 113.151 -2.645 RESID 163 (T): HA 4.904 4.904 4.723 0.181 RESID 163 (T): C 176.154 176.154 175.629 0.525 RESID 163 (T): CA 61.435 61.435 61.109 0.326 RESID 163 (T): CB 72.267 72.267 70.292 1.975 RESID 163 (T): H 8.404 8.404 9.553 -1.149 RESID 164 (E): N 120.861 120.861 121.891 -1.030 RESID 164 (E): HA 3.834 3.834 3.861 -0.027 RESID 164 (E): C 179.011 179.011 178.721 0.290 RESID 164 (E): CA 61.681 61.681 60.961 0.720 RESID 164 (E): CB 30.191 30.191 28.374 1.817 RESID 164 (E): H 9.096 9.096 8.876 0.220 RESID 165 (R): N 118.341 118.341 120.271 -1.930 RESID 165 (R): HA 4.021 4.021 3.971 0.050 RESID 165 (R): C 179.511 179.511 178.649 0.862 RESID 165 (R): CA 60.433 60.433 59.519 0.914 RESID 165 (R): CB 31.087 31.087 29.953 1.134 RESID 165 (R): H 8.291 8.291 8.411 -0.120 RESID 166 (E): N 121.042 121.042 118.899 2.143 RESID 166 (E): HA 3.788 3.788 4.074 -0.286 RESID 166 (E): C 177.706 177.706 178.798 -1.092 RESID 166 (E): CA 59.949 59.949 59.416 0.533 RESID 166 (E): CB 31.872 31.872 29.446 2.426 RESID 166 (E): H 7.553 7.553 7.588 -0.035 RESID 167 (A): N 120.640 120.640 123.434 -2.794 RESID 167 (A): HA 3.272 3.272 4.085 -0.813 RESID 167 (A): C 180.024 180.024 179.317 0.707 RESID 167 (A): CA 55.641 55.641 55.963 -0.322 RESID 167 (A): CB 21.064 21.064 18.899 2.164 RESID 167 (A): H 8.259 8.259 8.652 -0.393 RESID 168 (K): N 117.065 117.065 118.212 -1.147 RESID 168 (K): HA 3.973 3.973 4.111 -0.138 RESID 168 (K): C 178.704 178.704 178.410 0.294 RESID 168 (K): CA 59.996 59.996 59.384 0.612 RESID 168 (K): CB 33.356 33.356 32.325 1.031 RESID 168 (K): H 7.535 7.535 8.641 -1.106 RESID 169 (A): N 120.746 120.746 122.731 -1.985 RESID 169 (A): HA 4.188 4.188 4.124 0.064 RESID 169 (A): C 179.694 179.694 179.495 0.199 RESID 169 (A): CA 55.795 55.795 54.846 0.949 RESID 169 (A): CB 19.795 19.795 17.966 1.829 RESID 169 (A): H 7.580 7.580 7.768 -0.188 RESID 170 (A): N 118.980 118.980 121.585 -2.605 RESID 170 (A): HA 3.865 3.865 3.891 -0.026 RESID 170 (A): C 178.507 178.507 179.097 -0.590 RESID 170 (A): CA 56.023 56.023 55.053 0.969 RESID 170 (A): CB 19.204 19.204 18.538 0.666 RESID 170 (A): H 8.769 8.769 8.245 0.524 RESID 171 (A): N 118.298 118.298 120.960 -2.662 RESID 171 (A): HA 3.869 3.869 3.998 -0.129 RESID 171 (A): C 179.203 179.203 179.297 -0.094 RESID 171 (A): CA 56.351 56.351 55.044 1.307 RESID 171 (A): CB 19.188 19.188 18.430 0.758 RESID 171 (A): H 7.925 7.925 8.572 -0.647 RESID 172 (D): N 118.848 118.848 119.793 -0.945 RESID 172 (D): HA 4.239 4.239 4.371 -0.132 RESID 172 (D): C 179.525 179.525 178.564 0.961 RESID 172 (D): CA 58.445 58.445 57.327 1.118 RESID 172 (D): CB 42.059 42.059 40.823 1.236 RESID 172 (D): H 8.117 8.117 8.259 -0.142 RESID 173 (I): N 120.033 120.033 119.432 0.601 RESID 173 (I): HA 3.509 3.509 3.747 -0.238 RESID 173 (I): C 179.201 179.201 178.155 1.046 RESID 173 (I): CA 66.398 66.398 62.871 3.527 RESID 173 (I): CB 39.670 39.670 36.779 2.891 RESID 173 (I): H 8.240 8.240 7.834 0.406 RESID 174 (A): N 120.173 120.173 122.913 -2.740 RESID 174 (A): HA 3.886 3.886 3.994 -0.108 RESID 174 (A): C 177.672 177.672 179.102 -1.430 RESID 174 (A): CA 56.380 56.380 55.319 1.062 RESID 174 (A): CB 20.197 20.197 18.349 1.847 RESID 174 (A): H 8.197 8.197 8.424 -0.227 RESID 175 (S): N 108.010 108.010 112.539 -4.529 RESID 175 (S): C 174.965 174.965 175.579 -0.614 RESID 175 (S): CA 61.762 61.762 60.761 1.001 RESID 175 (S): CB 64.079 64.079 63.544 0.535 RESID 175 (S): H 7.974 7.974 8.125 -0.151 RESID 176 (R): N 119.407 119.407 120.793 -1.386 RESID 176 (R): HA 4.356 4.356 4.251 0.105 RESID 176 (R): C 176.356 176.356 176.636 -0.280 RESID 176 (R): CA 57.232 57.232 57.530 -0.298 RESID 176 (R): CB 31.991 31.991 31.167 0.824 RESID 176 (R): H 7.106 7.106 7.450 -0.344 RESID 177 (V): N 123.370 123.370 123.775 -0.405 RESID 177 (V): HA 3.813 3.813 4.060 -0.247 RESID 177 (V): C 176.045 176.045 174.995 1.050 RESID 177 (V): CA 64.456 64.456 63.152 1.304 RESID 177 (V): CB 32.353 32.353 30.941 1.412 RESID 177 (V): H 7.164 7.164 8.336 -1.172 RESID 178 (S): N 124.502 124.502 122.931 1.571 RESID 178 (S): HA 4.134 4.134 4.644 -0.510 RESID 178 (S): C 174.839 174.839 174.846 -0.007 RESID 178 (S): CA 61.111 61.111 57.772 3.339 RESID 178 (S): CB 63.956 63.956 63.754 0.202 RESID 178 (S): H 8.614 8.614 8.419 0.195 RESID 179 (G): N 113.033 113.033 112.957 0.076 RESID 179 (G): C 174.218 174.218 173.979 0.239 RESID 179 (G): CA 45.624 45.624 44.948 0.676 RESID 179 (G): H 8.641 8.641 8.697 -0.056 RESID 180 (V): N 120.308 120.308 119.576 0.732 RESID 180 (V): C 177.308 177.308 175.856 1.452 RESID 180 (V): CA 65.359 65.359 62.298 3.061 RESID 180 (V): CB 33.044 33.044 32.138 0.906 RESID 180 (V): H 7.420 7.420 7.644 -0.224 RESID 181 (K): N 128.378 128.378 126.186 2.192 RESID 181 (K): HA 4.248 4.248 4.255 -0.007 RESID 181 (K): CA 58.138 58.138 56.959 1.179 RESID 181 (K): CB 35.204 35.204 33.386 1.818 RESID 181 (K): H 9.219 9.219 8.324 0.895 RESID 182 (R): N 116.903 116.903 118.591 -1.688 RESID 182 (R): C 172.453 172.453 173.578 -1.125 RESID 182 (R): CA 56.369 56.369 55.946 0.423 RESID 182 (R): CB 34.045 34.045 33.926 0.119 RESID 182 (R): H 7.368 7.368 8.070 -0.702 RESID 183 (V): N 124.241 124.241 123.229 1.012 RESID 183 (V): HA 4.788 4.788 5.047 -0.259 RESID 183 (V): C 174.415 174.415 174.501 -0.086 RESID 183 (V): CA 61.776 61.776 60.053 1.723 RESID 183 (V): CB 35.232 35.232 34.656 0.576 RESID 183 (V): H 8.585 8.585 8.559 0.026 RESID 184 (T): N 127.394 127.394 125.429 1.965 RESID 184 (T): C 173.659 173.659 172.872 0.787 RESID 184 (T): CA 62.080 62.080 61.182 0.898 RESID 184 (T): CB 70.757 70.757 71.263 -0.506 RESID 184 (T): H 9.265 9.265 9.274 -0.009 RESID 185 (T): N 116.034 116.034 121.281 -5.247 RESID 185 (T): HA 4.295 4.295 4.637 -0.342 RESID 185 (T): C 172.793 172.793 173.427 -0.634 RESID 185 (T): CA 60.672 60.672 60.989 -0.317 RESID 185 (T): CB 70.517 70.517 70.277 0.240 RESID 185 (T): H 8.778 8.778 8.595 0.183 RESID 186 (A): N 128.899 128.899 129.547 -0.648 RESID 186 (A): HA 4.511 4.511 4.381 0.130 RESID 186 (A): C 176.369 176.369 176.388 -0.019 RESID 186 (A): CA 51.345 51.345 51.658 -0.313 RESID 186 (A): CB 18.315 18.315 19.066 -0.751 RESID 186 (A): H 8.417 8.417 8.388 0.029 RESID 187 (F): N 119.217 119.217 125.029 -5.812 RESID 187 (F): HA 4.752 4.752 4.330 0.422 RESID 187 (F): C 175.942 175.942 175.339 0.603 RESID 187 (F): CA 58.675 58.675 58.028 0.647 RESID 187 (F): CB 41.500 41.500 38.785 2.715 RESID 187 (F): H 8.001 8.001 8.032 -0.031 RESID 188 (T): N 118.642 118.642 117.903 0.739 RESID 188 (T): HA 4.321 4.321 4.428 -0.107 RESID 188 (T): C 172.658 172.658 172.714 -0.056 RESID 188 (T): CA 62.719 62.719 60.892 1.827 RESID 188 (T): CB 71.311 71.311 70.785 0.526 RESID 188 (T): H 8.827 8.827 7.851 0.976 RESID 189 (F): N 123.641 123.641 125.333 -1.692 RESID 189 (F): HA 5.586 5.586 5.684 -0.098 RESID 189 (F): C 177.333 177.333 176.364 0.969 RESID 189 (F): CA 57.927 57.927 54.385 3.542 RESID 189 (F): CB 40.986 40.986 40.118 0.868 RESID 189 (F): H 8.584 8.584 8.586 -0.002 RESID 190 (I): N 123.187 123.187 126.401 -3.214 RESID 190 (I): HA 4.072 4.072 4.074 -0.002 RESID 190 (I): C 175.978 175.978 176.677 -0.699 RESID 190 (I): CA 61.931 61.931 61.938 -0.007 RESID 190 (I): CB 40.896 40.896 37.706 3.190 RESID 190 (I): H 8.158 8.158 8.879 -0.721 RESID 191 (K): N 126.625 126.625 126.810 -0.185 RESID 191 (K): HA 4.395 4.395 4.027 0.368 RESID 191 (K): C 176.830 176.830 175.696 1.134 RESID 191 (K): CA 57.262 57.262 57.858 -0.596 RESID 191 (K): CB 34.168 34.168 31.062 3.106 RESID 191 (K): H 8.556 8.556 8.828 -0.272 RESID 192 (G): N 110.452 110.452 109.008 1.444 RESID 192 (G): C 174.485 174.485 174.243 0.242 RESID 192 (G): CA 46.216 46.216 44.843 1.373 RESID 192 (G): H 8.496 8.496 7.940 0.556 RESID 193 (G): N 109.018 109.018 112.297 -3.279 RESID 193 (G): C 174.313 174.313 173.422 0.891 RESID 193 (G): CA 46.237 46.237 44.799 1.438 RESID 193 (G): H 8.408 8.408 8.604 -0.196 RESID 194 (L): N 121.462 121.462 122.746 -1.284 RESID 194 (L): HA 4.305 4.305 4.869 -0.564 RESID 194 (L): C 177.477 177.477 176.185 1.292 RESID 194 (L): CA 56.150 56.150 52.632 3.518 RESID 194 (L): CB 43.316 43.316 43.948 -0.632 RESID 194 (L): H 8.191 8.191 8.029 0.162 RESID 195 (E): N 121.232 121.232 120.263 0.969 RESID 195 (E): HA 4.178 4.178 4.582 -0.404 RESID 195 (E): C 176.233 176.233 175.537 0.696 RESID 195 (E): CA 57.534 57.534 55.846 1.688 RESID 195 (E): CB 31.060 31.060 30.823 0.237 RESID 195 (E): H 8.495 8.495 8.318 0.177 N HA C CA CB H RESID 22 (A): -2.559 -0.279 -0.104 1.167 0.386 -0.448 RESID 23 (A): -6.103 -0.208 0.296 1.843 2.526 -0.401 RESID 24 (V): 0.359 -0.282 -0.430 1.462 1.556 0.446 RESID 25 (V): 2.880 -0.316 0.382 0.713 1.461 -0.183 RESID 26 (G): 0.596 ----- -0.465 0.841 ----- 0.141 RESID 27 (T): -3.709 -0.210 0.564 0.026 2.178 0.330 RESID 28 (A): -1.743 -0.252 1.010 1.514 -0.034 0.013 RESID 29 (A): 0.540 -0.528 1.464 1.650 0.470 -0.160 RESID 30 (V): 2.892 -0.431 0.060 3.308 -0.059 -0.100 RESID 31 (G): 2.442 ----- -0.239 1.078 ----- -0.177 RESID 32 (T): -0.005 0.130 -0.264 -0.197 2.030 0.068 RESID 33 (K): -1.635 -0.024 1.540 0.249 0.561 0.016 RESID 34 (A): -0.464 -0.308 0.345 1.673 -0.058 -0.041 RESID 35 (A): -1.736 -0.034 0.689 1.377 1.214 0.011 RESID 36 (T): -3.926 -0.253 0.717 1.052 1.760 -0.315 RESID 37 (D): 1.546 0.008 ----- 0.403 0.836 0.418 RESID 38 (P): ----- -0.091 1.069 2.406 0.662 ----- RESID 39 (R): -2.120 0.016 0.222 0.827 1.040 -0.072 RESID 40 (S): -2.413 0.081 0.552 -0.268 1.315 -0.597 RESID 41 (V): 2.381 -0.345 0.914 3.111 -0.526 0.533 RESID 42 (G): 1.901 ----- 0.013 0.339 ----- -0.044 RESID 43 (T): -3.710 -0.129 -0.190 0.135 1.491 -0.124 RESID 44 (Q): -3.355 -0.248 1.072 1.020 0.950 -0.390 RESID 45 (V): 6.124 -0.153 -0.063 0.616 1.514 0.739 RESID 46 (D): -0.965 -0.240 0.205 1.775 -1.181 0.335 RESID 47 (D): -2.932 -0.189 -0.690 1.515 1.250 -0.156 RESID 48 (G): -1.087 ----- 0.682 0.863 ----- 0.305 RESID 49 (T): 0.097 -0.029 -0.400 0.425 0.004 -0.779 RESID 50 (L): 1.752 -0.023 -0.231 1.022 -0.136 0.147 RESID 51 (E): -2.350 -0.318 -0.097 1.542 0.174 0.235 RESID 52 (V): -0.101 0.128 1.818 0.260 1.177 -0.518 RESID 53 (R): 0.544 0.059 1.945 0.813 2.252 0.703 RESID 54 (V): 5.603 0.060 -0.197 1.684 0.962 0.520 RESID 55 (N): -0.353 -0.060 0.996 1.758 1.182 0.459 RESID 56 (S): -1.519 0.026 -0.039 0.945 0.446 0.249 RESID 57 (A): -0.142 0.052 1.535 1.377 0.849 -0.550 RESID 58 (L): -0.224 0.027 0.185 0.883 0.626 0.313 RESID 59 (S): 0.039 -0.106 -1.314 0.755 1.240 -0.140 RESID 60 (K): -3.004 -0.038 -0.257 -0.170 0.551 -0.388 RESID 61 (D): -0.216 -0.038 -1.547 -0.154 2.233 -0.283 RESID 62 (E): -2.076 0.067 0.287 0.580 0.922 0.101 RESID 63 (Q): 0.589 0.009 -0.003 1.814 1.914 -0.492 RESID 64 (I): -0.006 -0.320 -0.037 2.318 0.249 1.127 RESID 65 (K): -1.458 -0.215 0.898 1.031 1.104 0.016 RESID 66 (K): -5.202 0.091 0.575 0.478 1.884 -0.267 RESID 67 (E): -0.696 -0.000 -0.015 1.896 1.658 0.386 RESID 68 (A): -3.213 0.427 -0.472 -0.156 1.248 0.226 RESID 69 (R): 1.962 -0.428 -0.753 1.203 0.853 0.159 RESID 70 (I): 2.526 0.558 0.261 0.594 0.558 -0.096 RESID 71 (N): 4.575 0.159 -1.518 1.183 1.430 0.271 RESID 72 (V): -0.884 0.239 0.047 0.494 2.499 -0.112 RESID 73 (T): 1.436 -0.150 -1.280 0.763 1.736 -0.122 RESID 74 (A): 0.099 0.707 1.086 0.025 2.413 1.493 RESID 75 (Y): -1.387 -0.333 0.102 2.624 -0.102 0.352 RESID 76 (Q): 6.085 -0.248 0.955 -0.593 -0.137 0.184 RESID 77 (G): 3.270 ----- -0.407 1.479 ----- 0.904 RESID 78 (K): 0.492 0.188 0.314 1.824 -0.624 0.543 RESID 79 (V): 1.767 -0.476 -1.468 1.593 1.218 0.152 RESID 80 (L): 2.338 -0.783 0.211 1.938 -0.594 0.251 RESID 81 (L): -1.914 -0.602 -0.613 0.283 -2.140 -0.938 RESID 82 (V): -3.867 -1.540 -1.164 -0.545 0.169 -0.458 RESID 83 (G): -3.046 ----- 3.057 -1.566 ----- 1.267 RESID 84 (Q): 5.815 ----- 0.411 3.357 1.431 0.349 RESID 85 (S): -1.019 ----- ----- 7.860 1.655 -0.293 RESID 86 (P): ----- -0.127 -0.170 1.084 1.107 ----- RESID 87 (N): -4.750 0.033 0.772 0.749 1.191 -0.250 RESID 88 (A): -1.237 -0.002 0.647 0.658 0.899 0.257 RESID 89 (E): 1.231 0.002 0.875 1.483 0.997 -0.348 RESID 90 (L): -0.804 -0.077 -0.594 0.890 -0.055 0.373 RESID 91 (S): -2.079 -0.222 -1.026 -0.586 0.480 -0.711 RESID 92 (A): -2.314 -0.202 1.867 0.624 0.764 -0.907 RESID 93 (R): 1.092 -0.151 -0.314 1.238 1.350 -0.229 RESID 94 (A): -0.586 -0.223 -0.647 0.702 0.980 -0.068 RESID 95 (K): -2.438 -0.286 -1.523 1.695 0.819 -0.370 RESID 96 (Q): 1.148 -0.137 0.594 1.562 0.820 -0.123 RESID 97 (I): 0.663 ----- 2.439 4.048 2.366 0.383 RESID 98 (A): -0.081 -0.186 -0.388 1.881 0.891 0.369 RESID 99 (M): -2.450 -0.669 -0.795 2.479 0.053 ----- RESID 100 (G): -4.672 ----- 0.450 0.520 ----- -0.321 RESID 101 (V): -1.619 -0.559 1.482 1.586 -0.502 -0.818 RESID 102 (D): 1.454 -0.440 -0.930 2.701 0.148 0.074 RESID 103 (G): 4.877 ----- 0.085 -0.029 ----- 0.157 RESID 104 (A): -1.362 -0.269 -1.667 0.401 0.470 0.005 RESID 105 (N): 0.709 0.215 1.101 0.283 1.203 0.849 RESID 106 (E): 1.479 0.454 -0.011 1.703 1.468 -0.237 RESID 107 (V): 0.571 ----- 0.034 0.794 2.232 0.463 RESID 108 (Y): -0.168 ----- 0.638 0.493 -0.135 0.581 RESID 109 (N): -1.617 -0.394 0.560 0.477 -1.238 -0.017 RESID 110 (E): -1.608 ----- 0.156 0.195 -2.497 -0.585 RESID 111 (I): -4.559 -1.366 0.705 5.049 -0.346 -1.348 RESID 112 (R): 0.386 ----- 0.092 -2.133 2.302 -0.449 RESID 113 (Q): 0.075 0.489 1.727 0.713 0.440 0.764 RESID 114 (G): 0.467 ----- -2.223 0.719 ----- -0.203 RESID 115 (Q): -4.753 -0.393 ----- 0.401 0.300 -0.560 RESID 116 (P): ----- ----- 0.334 2.133 1.278 ----- RESID 117 (I): 0.177 0.279 -0.205 -0.234 0.964 -1.356 RESID 118 (G): 2.145 ----- 0.453 0.267 ----- 0.708 RESID 119 (L): -1.935 -0.168 1.752 0.596 1.212 -0.020 RESID 120 (G): 2.170 ----- 1.105 1.030 ----- 0.397 RESID 121 (E): 1.739 0.091 0.158 1.760 1.868 -0.623 RESID 122 (A): -0.039 -0.102 0.983 1.013 0.928 0.784 RESID 123 (S): -0.474 0.258 0.335 -0.072 0.666 0.606 RESID 124 (N): 3.088 -0.070 -0.174 2.023 0.868 -0.010 RESID 125 (D): -0.532 0.119 -0.027 1.091 0.240 -0.436 RESID 126 (T): -0.433 -0.055 0.240 1.040 1.001 -0.503 RESID 127 (W): 0.721 0.124 0.484 2.174 0.159 0.392 RESID 128 (I): 1.878 0.137 0.323 1.729 0.572 -0.002 RESID 129 (T): 1.711 -0.505 -0.743 0.884 0.815 0.193 RESID 130 (T): -0.587 -0.145 0.769 0.627 1.082 0.061 RESID 131 (K): 2.950 -0.035 0.681 0.682 1.105 0.530 RESID 132 (V): 2.816 -0.238 0.445 2.344 1.151 1.077 RESID 133 (R): -2.465 -0.137 0.697 2.135 1.596 0.306 RESID 134 (S): -2.892 0.093 0.047 1.271 0.829 -0.011 RESID 135 (Q): 0.829 0.037 1.301 0.606 0.903 0.418 RESID 136 (L): 2.158 ----- -0.555 1.688 0.615 0.568 RESID 137 (L): -1.397 -0.061 0.456 1.522 1.696 -0.642 RESID 138 (T): -3.041 0.157 -0.361 -0.354 1.713 -0.286 RESID 139 (S): -2.828 0.004 0.165 0.528 1.130 -0.237 RESID 140 (D): 0.349 0.170 0.376 0.637 1.252 -0.126 RESID 141 (L): -1.850 -0.157 0.185 2.383 1.848 0.591 RESID 142 (V): -7.305 0.514 0.593 -0.488 2.469 -0.216 RESID 143 (K): -3.253 ----- 0.339 2.580 -0.654 0.447 RESID 144 (S): -2.438 ----- 0.114 0.438 0.933 -0.319 RESID 145 (S): -2.866 -0.159 1.054 2.373 2.477 -0.305 RESID 146 (N): 0.001 0.028 -0.080 -0.216 -1.487 -0.004 RESID 147 (V): -2.800 0.040 0.369 2.057 2.052 -0.022 RESID 148 (K): -0.148 0.052 0.026 2.292 2.123 0.032 RESID 149 (V): -1.101 -0.332 -0.034 2.368 2.035 -0.147 RESID 150 (T): -2.553 -0.187 -1.462 0.980 0.185 -0.720 RESID 151 (T): -1.552 0.587 0.446 2.033 -0.277 -0.502 RESID 152 (E): 0.674 ----- ----- 1.226 0.495 0.330 RESID 153 (N): ----- 0.005 0.996 -0.520 1.067 ----- RESID 154 (G): -6.325 ----- -2.486 1.268 ----- 1.067 RESID 155 (E): 1.458 ----- -1.158 1.650 -0.163 0.337 RESID 156 (V): 4.688 0.177 -0.539 1.018 1.143 -0.260 RESID 157 (F): 1.177 ----- 0.747 1.471 0.984 0.575 RESID 158 (L): -2.985 ----- -1.470 -0.751 0.402 -1.617 RESID 159 (M): -1.000 -0.482 -0.533 0.789 1.823 ----- RESID 160 (G): -0.025 ----- -0.382 1.487 ----- 0.308 RESID 161 (L): 1.278 0.606 0.490 1.035 1.442 -0.388 RESID 162 (V): -1.269 0.193 0.771 0.553 3.211 -0.805 RESID 163 (T): -2.645 0.181 0.525 0.326 1.975 -1.149 RESID 164 (E): -1.030 -0.027 0.290 0.720 1.817 0.220 RESID 165 (R): -1.930 0.050 0.862 0.914 1.134 -0.120 RESID 166 (E): 2.143 -0.286 -1.092 0.533 2.426 -0.035 RESID 167 (A): -2.794 -0.813 0.707 -0.322 2.164 -0.393 RESID 168 (K): -1.147 -0.138 0.294 0.612 1.031 -1.106 RESID 169 (A): -1.985 0.064 0.199 0.949 1.829 -0.188 RESID 170 (A): -2.605 -0.026 -0.590 0.969 0.666 0.524 RESID 171 (A): -2.662 -0.129 -0.094 1.307 0.758 -0.647 RESID 172 (D): -0.945 -0.132 0.961 1.118 1.236 -0.142 RESID 173 (I): 0.601 -0.238 1.046 3.527 2.891 0.406 RESID 174 (A): -2.740 -0.108 -1.430 1.062 1.847 -0.227 RESID 175 (S): -4.529 ----- -0.614 1.001 0.535 -0.151 RESID 176 (R): -1.386 0.105 -0.280 -0.298 0.824 -0.344 RESID 177 (V): -0.405 -0.247 1.050 1.304 1.412 -1.172 RESID 178 (S): 1.571 -0.510 -0.007 3.339 0.202 0.195 RESID 179 (G): 0.076 ----- 0.239 0.676 ----- -0.056 RESID 180 (V): 0.732 ----- 1.452 3.061 0.906 -0.224 RESID 181 (K): 2.192 -0.007 ----- 1.179 1.818 0.895 RESID 182 (R): -1.688 ----- -1.125 0.423 0.119 -0.702 RESID 183 (V): 1.012 -0.259 -0.086 1.723 0.576 0.026 RESID 184 (T): 1.965 ----- 0.787 0.898 -0.506 -0.009 RESID 185 (T): -5.247 -0.342 -0.634 -0.317 0.240 0.183 RESID 186 (A): -0.648 0.130 -0.019 -0.313 -0.751 0.029 RESID 187 (F): -5.812 0.422 0.603 0.647 2.715 -0.031 RESID 188 (T): 0.739 -0.107 -0.056 1.827 0.526 0.976 RESID 189 (F): -1.692 -0.098 0.969 3.542 0.868 -0.002 RESID 190 (I): -3.214 -0.002 -0.699 -0.007 3.190 -0.721 RESID 191 (K): -0.185 0.368 1.134 -0.596 3.106 -0.272 RESID 192 (G): 1.444 ----- 0.242 1.373 ----- 0.556 RESID 193 (G): -3.279 ----- 0.891 1.438 ----- -0.196 RESID 194 (L): -1.284 -0.564 1.292 3.518 -0.632 0.162 RESID 195 (E): 0.969 -0.404 0.696 1.688 0.237 0.177 DATA CS_STAT_INFO N RMS: 2.494 ppm Count: 171 Average Difference: 0.552 +/- 2.439 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 172 Average Difference: 0.072 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 0.873 ppm Count: 170 Average Difference: -0.184 +/- 0.856 ppm DATA CS_STAT_INFO CA RMS: 1.607 ppm Count: 175 Average Difference: -1.125 +/- 1.151 ppm DATA CS_STAT_INFO CB RMS: 1.355 ppm Count: 159 Average Difference: -0.946 +/- 0.973 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 169 Average Difference: 0.010 +/- 0.511 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 21 (A): N 127.789 127.789 127.615 0.174 RESID 21 (A): HA 4.324 4.324 4.806 -0.482 RESID 21 (A): C 177.168 177.168 176.686 0.482 RESID 21 (A): CA 53.291 53.291 51.711 1.580 RESID 21 (A): CB 20.155 20.155 18.841 1.314 RESID 21 (A): H 8.335 8.335 8.584 -0.249 RESID 22 (A): N 123.346 123.346 124.816 -1.470 RESID 22 (A): HA 4.288 4.288 4.434 -0.146 RESID 22 (A): C 177.313 177.313 177.401 -0.088 RESID 22 (A): CA 53.111 53.111 52.101 1.010 RESID 22 (A): CB 20.474 20.474 18.798 1.676 RESID 22 (A): H 8.067 8.067 8.727 -0.660 RESID 23 (A): N 123.325 123.325 121.564 1.761 RESID 23 (A): HA 4.290 4.290 4.351 -0.061 RESID 23 (A): C 177.255 177.255 177.606 -0.351 RESID 23 (A): CA 53.157 53.157 52.609 0.548 RESID 23 (A): CB 20.565 20.565 19.211 1.354 RESID 23 (A): H 8.222 8.222 7.903 0.319 RESID 24 (V): N 119.719 119.719 120.669 -0.950 RESID 24 (V): HA 3.979 3.979 4.174 -0.195 RESID 24 (V): C 175.486 175.486 175.236 0.250 RESID 24 (V): CA 63.610 63.610 61.700 1.910 RESID 24 (V): CB 33.682 33.682 32.246 1.436 RESID 24 (V): H 8.024 8.024 7.527 0.497 RESID 25 (V): N 124.681 124.681 128.331 -3.650 RESID 25 (V): HA 4.105 4.105 4.033 0.072 RESID 25 (V): C 176.474 176.474 176.367 0.107 RESID 25 (V): CA 62.955 62.955 62.749 0.206 RESID 25 (V): CB 33.800 33.800 29.547 4.253 RESID 25 (V): H 8.163 8.163 8.676 -0.513 RESID 26 (G): N 114.084 114.084 116.107 -2.023 RESID 26 (G): C 173.504 173.504 172.952 0.552 RESID 26 (G): CA 45.708 45.708 44.440 1.268 RESID 26 (G): H 8.708 8.708 7.980 0.728 RESID 27 (T): N 112.911 112.911 115.095 -2.184 RESID 27 (T): HA 4.278 4.278 4.440 -0.162 RESID 27 (T): C 174.608 174.608 174.085 0.523 RESID 27 (T): CA 62.387 62.387 62.535 -0.148 RESID 27 (T): CB 71.565 71.565 69.038 2.527 RESID 27 (T): H 8.144 8.144 8.151 -0.007 RESID 28 (A): N 126.827 126.827 127.808 -0.981 RESID 28 (A): HA 4.361 4.361 4.450 -0.089 RESID 28 (A): C 177.378 177.378 176.064 1.314 RESID 28 (A): CA 53.301 53.301 51.549 1.752 RESID 28 (A): CB 20.067 20.067 20.475 -0.408 RESID 28 (A): H 8.565 8.565 8.268 0.297 RESID 29 (A): N 124.929 124.929 124.055 0.874 RESID 29 (A): HA 4.358 4.358 4.449 -0.091 RESID 29 (A): C 177.686 177.686 177.239 0.447 RESID 29 (A): CA 53.347 53.347 51.998 1.349 RESID 29 (A): CB 20.121 20.121 19.199 0.922 RESID 29 (A): H 8.561 8.561 8.263 0.298 RESID 30 (V): N 119.449 119.449 120.206 -0.757 RESID 30 (V): HA 4.031 4.031 4.440 -0.409 RESID 30 (V): C 176.732 176.732 176.916 -0.184 RESID 30 (V): CA 63.739 63.739 60.075 3.664 RESID 30 (V): CB 33.525 33.525 33.687 -0.161 RESID 30 (V): H 8.199 8.199 8.413 -0.214 RESID 31 (G): N 113.570 113.570 112.587 0.983 RESID 31 (G): C 173.927 173.927 174.066 -0.139 RESID 31 (G): CA 45.737 45.737 44.655 1.082 RESID 31 (G): H 8.408 8.408 8.661 -0.253 RESID 32 (T): N 115.558 115.558 117.251 -1.693 RESID 32 (T): HA 4.390 4.390 4.367 0.023 RESID 32 (T): C 174.286 174.286 174.397 -0.111 RESID 32 (T): CA 62.866 62.866 62.371 0.495 RESID 32 (T): CB 71.394 71.394 69.091 2.303 RESID 32 (T): H 8.159 8.159 7.635 0.524 RESID 33 (K): N 125.475 125.475 126.548 -1.073 RESID 33 (K): HA 4.385 4.385 4.655 -0.270 RESID 33 (K): C 176.047 176.047 175.408 0.639 RESID 33 (K): CA 57.307 57.307 55.140 2.167 RESID 33 (K): CB 34.152 34.152 33.701 0.451 RESID 33 (K): H 8.566 8.566 8.512 0.054 RESID 34 (A): N 125.792 125.792 122.061 3.731 RESID 34 (A): HA 4.292 4.292 4.698 -0.406 RESID 34 (A): C 177.258 177.258 178.653 -1.395 RESID 34 (A): CA 53.174 53.174 51.504 1.670 RESID 34 (A): CB 20.591 20.591 20.199 0.392 RESID 34 (A): H 8.192 8.192 8.467 -0.275 RESID 35 (A): N 123.435 123.435 124.530 -1.095 RESID 35 (A): HA 4.361 4.361 4.174 0.187 RESID 35 (A): C 177.752 177.752 177.048 0.704 RESID 35 (A): CA 53.530 53.530 53.100 0.430 RESID 35 (A): CB 20.117 20.117 18.901 1.216 RESID 35 (A): H 8.331 8.331 8.508 -0.177 RESID 36 (T): N 113.087 113.087 113.570 -0.483 RESID 36 (T): HA 4.276 4.276 4.262 0.014 RESID 36 (T): C 174.021 174.021 172.982 1.039 RESID 36 (T): CA 62.599 62.599 62.449 0.150 RESID 36 (T): CB 70.801 70.801 68.855 1.946 RESID 36 (T): H 8.011 8.011 7.836 0.175 RESID 37 (D): N 124.568 124.568 124.697 -0.129 RESID 37 (D): HA 4.897 4.897 4.976 -0.079 RESID 37 (D): CA 52.826 52.826 51.602 1.224 RESID 37 (D): CB 42.509 42.509 42.541 -0.032 RESID 37 (D): H 8.385 8.385 8.243 0.142 RESID 38 (P): HA 4.406 4.406 4.231 0.175 RESID 38 (P): C 177.563 177.563 177.028 0.535 RESID 38 (P): CA 64.966 64.966 64.029 0.937 RESID 38 (P): CB 33.137 33.137 32.194 0.943 RESID 39 (R): N 118.650 118.650 114.783 3.867 RESID 39 (R): HA 4.253 4.253 4.003 0.250 RESID 39 (R): C 177.031 177.031 176.526 0.505 RESID 39 (R): CA 57.624 57.624 56.883 0.741 RESID 39 (R): CB 31.158 31.158 27.315 3.843 RESID 39 (R): H 8.447 8.447 8.135 0.312 RESID 40 (S): N 115.525 115.525 112.764 2.761 RESID 40 (S): HA 4.449 4.449 4.362 0.087 RESID 40 (S): C 174.646 174.646 174.966 -0.320 RESID 40 (S): CA 59.384 59.384 60.387 -1.003 RESID 40 (S): CB 64.705 64.705 63.735 0.970 RESID 40 (S): H 8.069 8.069 8.365 -0.296 RESID 41 (V): N 121.035 121.035 118.866 2.169 RESID 41 (V): HA 4.135 4.135 4.194 -0.058 RESID 41 (V): C 176.664 176.664 176.088 0.576 RESID 41 (V): CA 63.497 63.497 62.191 1.306 RESID 41 (V): CB 33.529 33.529 31.150 2.379 RESID 41 (V): H 7.945 7.945 7.585 0.360 RESID 42 (G): N 111.918 111.918 114.404 -2.486 RESID 42 (G): C 174.263 174.263 174.727 -0.464 RESID 42 (G): CA 46.257 46.257 45.479 0.778 RESID 42 (G): H 8.417 8.417 8.577 -0.160 RESID 43 (T): N 114.612 114.612 116.450 -1.838 RESID 43 (T): HA 4.276 4.276 4.404 -0.128 RESID 43 (T): C 174.296 174.296 173.952 0.344 RESID 43 (T): CA 62.747 62.747 61.883 0.864 RESID 43 (T): CB 70.787 70.787 68.898 1.889 RESID 43 (T): H 8.022 8.022 7.661 0.361 RESID 44 (Q): N 123.904 123.904 126.161 -2.257 RESID 44 (Q): HA 4.363 4.363 4.564 -0.201 RESID 44 (Q): C 175.572 175.572 175.099 0.473 RESID 44 (Q): CA 56.331 56.331 55.030 1.301 RESID 44 (Q): CB 30.324 30.324 30.009 0.315 RESID 44 (Q): H 8.449 8.449 8.594 -0.145 RESID 45 (V): N 123.584 123.584 121.165 2.419 RESID 45 (V): HA 4.157 4.157 4.318 -0.161 RESID 45 (V): C 175.015 175.015 175.312 -0.297 RESID 45 (V): CA 62.374 62.374 61.982 0.392 RESID 45 (V): CB 34.335 34.335 32.974 1.361 RESID 45 (V): H 8.436 8.436 8.225 0.211 RESID 46 (D): N 125.417 125.417 126.340 -0.923 RESID 46 (D): HA 4.472 4.472 4.794 -0.322 RESID 46 (D): C 175.617 175.617 175.995 -0.378 RESID 46 (D): CA 55.283 55.283 53.060 2.223 RESID 46 (D): CB 42.855 42.855 43.874 -1.019 RESID 46 (D): H 8.319 8.319 8.461 -0.142 RESID 47 (D): N 122.000 122.000 127.672 -5.672 RESID 47 (D): HA 4.237 4.237 4.364 -0.127 RESID 47 (D): C 177.746 177.746 178.163 -0.417 RESID 47 (D): CA 58.855 58.855 57.275 1.580 RESID 47 (D): CB 41.971 41.971 40.982 0.989 RESID 47 (D): H 8.461 8.461 8.856 -0.395 RESID 48 (G): N 106.617 106.617 106.777 -0.160 RESID 48 (G): C 176.805 176.805 175.983 0.822 RESID 48 (G): CA 48.034 48.034 47.290 0.744 RESID 48 (G): H 8.474 8.474 8.238 0.236 RESID 49 (T): N 119.992 119.992 119.735 0.257 RESID 49 (T): HA 3.901 3.901 4.013 -0.112 RESID 49 (T): C 176.215 176.215 176.352 -0.137 RESID 49 (T): CA 67.179 67.179 67.323 -0.144 RESID 49 (T): CB 68.770 68.770 68.657 0.113 RESID 49 (T): H 7.923 7.923 7.762 0.161 RESID 50 (L): N 123.588 123.588 122.479 1.109 RESID 50 (L): HA 3.935 3.935 3.942 -0.007 RESID 50 (L): C 178.218 178.218 178.588 -0.370 RESID 50 (L): CA 59.300 59.300 58.470 0.830 RESID 50 (L): CB 41.767 41.767 41.831 -0.064 RESID 50 (L): H 8.344 8.344 8.508 -0.164 RESID 51 (E): N 117.872 117.872 120.011 -2.139 RESID 51 (E): HA 3.559 3.559 3.958 -0.399 RESID 51 (E): C 178.893 178.893 179.270 -0.377 RESID 51 (E): CA 61.399 61.399 59.823 1.576 RESID 51 (E): CB 29.881 29.881 29.747 0.134 RESID 51 (E): H 8.308 8.308 8.185 0.123 RESID 52 (V): N 119.174 119.174 118.483 0.691 RESID 52 (V): HA 3.750 3.750 3.705 0.045 RESID 52 (V): C 179.479 179.479 178.350 1.129 RESID 52 (V): CA 67.576 67.576 66.745 0.831 RESID 52 (V): CB 32.675 32.675 31.358 1.317 RESID 52 (V): H 7.759 7.759 8.361 -0.602 RESID 53 (R): N 121.213 121.213 120.802 0.411 RESID 53 (R): HA 4.084 4.084 4.059 0.025 RESID 53 (R): C 180.414 180.414 178.675 1.739 RESID 53 (R): CA 60.850 60.850 59.361 1.489 RESID 53 (R): CB 32.440 32.440 29.611 2.829 RESID 53 (R): H 8.619 8.619 8.228 0.391 RESID 54 (V): N 120.336 120.336 116.451 3.885 RESID 54 (V): HA 3.720 3.720 3.921 -0.201 RESID 54 (V): C 177.448 177.448 177.647 -0.199 RESID 54 (V): CA 67.747 67.747 64.791 2.956 RESID 54 (V): CB 32.504 32.504 30.997 1.506 RESID 54 (V): H 8.789 8.789 8.054 0.735 RESID 55 (N): N 118.616 118.616 120.301 -1.685 RESID 55 (N): HA 4.343 4.343 4.421 -0.078 RESID 55 (N): C 178.677 178.677 177.621 1.056 RESID 55 (N): CA 58.322 58.322 56.523 1.799 RESID 55 (N): CB 39.679 39.679 38.294 1.385 RESID 55 (N): H 8.691 8.691 8.201 0.490 RESID 56 (S): N 115.419 115.419 116.119 -0.700 RESID 56 (S): HA 4.159 4.159 4.186 -0.027 RESID 56 (S): C 176.564 176.564 176.397 0.167 RESID 56 (S): CA 62.591 62.591 61.981 0.610 RESID 56 (S): CB 63.682 63.682 63.001 0.681 RESID 56 (S): H 8.744 8.744 8.480 0.264 RESID 57 (A): N 124.318 124.318 124.239 0.079 RESID 57 (A): HA 4.107 4.107 4.148 -0.041 RESID 57 (A): C 180.741 180.741 179.144 1.597 RESID 57 (A): CA 56.307 56.307 54.716 1.591 RESID 57 (A): CB 19.296 19.296 18.232 1.064 RESID 57 (A): H 7.638 7.638 7.580 0.058 RESID 58 (L): N 118.543 118.543 118.208 0.335 RESID 58 (L): HA 3.974 3.974 3.868 0.106 RESID 58 (L): C 178.656 178.656 178.619 0.037 RESID 58 (L): CA 59.108 59.108 57.686 1.422 RESID 58 (L): CB 42.838 42.838 42.100 0.738 RESID 58 (L): H 8.392 8.392 7.901 0.491 RESID 59 (S): N 110.851 110.851 110.841 0.010 RESID 59 (S): HA 4.122 4.122 4.267 -0.145 RESID 59 (S): C 174.223 174.223 175.564 -1.341 RESID 59 (S): CA 61.658 61.658 60.258 1.400 RESID 59 (S): CB 64.420 64.420 63.348 1.072 RESID 59 (S): H 7.832 7.832 7.905 -0.073 RESID 60 (K): N 118.073 118.073 120.582 -2.509 RESID 60 (K): HA 4.157 4.157 4.171 -0.014 RESID 60 (K): C 176.340 176.340 176.705 -0.365 RESID 60 (K): CA 57.565 57.565 57.656 -0.091 RESID 60 (K): CB 33.415 33.415 32.770 0.645 RESID 60 (K): H 7.073 7.073 7.326 -0.253 RESID 61 (D): N 121.471 121.471 119.078 2.393 RESID 61 (D): HA 4.697 4.697 4.630 0.067 RESID 61 (D): C 174.671 174.671 175.372 -0.701 RESID 61 (D): CA 54.534 54.534 54.650 -0.116 RESID 61 (D): CB 43.767 43.767 42.379 1.388 RESID 61 (D): H 7.517 7.517 7.713 -0.196 RESID 62 (E): N 125.751 125.751 122.336 3.415 RESID 62 (E): HA 3.910 3.910 4.238 -0.328 RESID 62 (E): C 178.138 178.138 177.778 0.360 RESID 62 (E): CA 60.448 60.448 58.052 2.396 RESID 62 (E): CB 30.782 30.782 31.045 -0.263 RESID 62 (E): H 8.682 8.682 8.631 0.051 RESID 63 (Q): N 117.838 117.838 118.630 -0.792 RESID 63 (Q): HA 4.121 4.121 4.104 0.017 RESID 63 (Q): C 178.380 178.380 178.326 0.054 RESID 63 (Q): CA 60.271 60.271 58.328 1.943 RESID 63 (Q): CB 29.815 29.815 28.375 1.440 RESID 63 (Q): H 8.064 8.064 7.861 0.203 RESID 64 (I): N 121.112 121.112 120.797 0.315 RESID 64 (I): HA 3.428 3.428 3.669 -0.241 RESID 64 (I): C 177.601 177.601 177.062 0.539 RESID 64 (I): CA 67.211 67.211 65.359 1.853 RESID 64 (I): CB 38.348 38.348 38.206 0.142 RESID 64 (I): H 8.421 8.421 8.768 -0.347 RESID 65 (K): N 116.289 116.289 114.531 1.758 RESID 65 (K): HA 4.088 4.088 4.527 -0.439 RESID 65 (K): C 178.269 178.269 177.081 1.188 RESID 65 (K): CA 59.040 59.040 56.875 2.165 RESID 65 (K): CB 33.345 33.345 31.597 1.748 RESID 65 (K): H 8.016 8.016 8.257 -0.241 RESID 66 (K): N 115.520 115.520 120.097 -4.577 RESID 66 (K): HA 4.324 4.324 4.163 0.161 RESID 66 (K): C 178.543 178.543 177.413 1.130 RESID 66 (K): CA 59.184 59.184 58.516 0.668 RESID 66 (K): CB 35.252 35.252 32.705 2.547 RESID 66 (K): H 7.764 7.764 7.494 0.270 RESID 67 (E): N 115.048 115.048 114.436 0.612 RESID 67 (E): HA 4.459 4.459 4.543 -0.084 RESID 67 (E): C 175.334 175.334 174.890 0.444 RESID 67 (E): CA 58.002 58.002 55.916 2.087 RESID 67 (E): CB 33.301 33.301 32.205 1.096 RESID 67 (E): H 8.331 8.331 7.710 0.621 RESID 68 (A): N 119.016 119.016 122.684 -3.668 RESID 68 (A): HA 5.003 5.003 4.737 0.266 RESID 68 (A): C 174.999 174.999 175.210 -0.211 RESID 68 (A): CA 50.847 50.847 50.831 0.016 RESID 68 (A): CB 23.074 23.074 21.773 1.301 RESID 68 (A): H 7.870 7.870 7.702 0.168 RESID 69 (R): N 122.196 122.196 123.704 -1.508 RESID 69 (R): HA 4.382 4.382 4.950 -0.568 RESID 69 (R): C 173.247 173.247 174.205 -0.958 RESID 69 (R): CA 56.591 56.591 55.048 1.543 RESID 69 (R): CB 33.540 33.540 32.583 0.957 RESID 69 (R): H 8.562 8.562 8.707 -0.145 RESID 70 (I): N 125.388 125.388 125.554 -0.166 RESID 70 (I): HA 4.855 4.855 4.675 0.180 RESID 70 (I): C 174.775 174.775 174.937 -0.162 RESID 70 (I): CA 60.378 60.378 60.091 0.287 RESID 70 (I): CB 41.422 41.422 39.539 1.883 RESID 70 (I): H 8.211 8.211 8.539 -0.328 RESID 71 (N): N 126.356 126.356 124.887 1.469 RESID 71 (N): HA 5.169 5.169 4.972 0.197 RESID 71 (N): C 172.962 172.962 173.512 -0.550 RESID 71 (N): CA 52.569 52.569 51.692 0.877 RESID 71 (N): CB 42.743 42.743 42.045 0.698 RESID 71 (N): H 9.211 9.211 9.050 0.161 RESID 72 (V): N 119.007 119.007 124.850 -5.843 RESID 72 (V): HA 4.887 4.887 4.499 0.388 RESID 72 (V): C 175.226 175.226 174.949 0.277 RESID 72 (V): CA 61.602 61.602 60.179 1.423 RESID 72 (V): CB 36.098 36.098 34.523 1.575 RESID 72 (V): H 8.300 8.300 8.555 -0.255 RESID 73 (T): N 123.404 123.404 124.338 -0.934 RESID 73 (T): HA 4.684 4.684 4.754 -0.070 RESID 73 (T): C 171.621 171.621 172.698 -1.077 RESID 73 (T): CA 62.043 62.043 61.795 0.248 RESID 73 (T): CB 72.668 72.668 71.344 1.324 RESID 73 (T): H 8.601 8.601 8.923 -0.322 RESID 74 (A): N 129.797 129.797 128.977 0.820 RESID 74 (A): HA 5.725 5.725 5.279 0.446 RESID 74 (A): C 176.399 176.399 175.554 0.845 RESID 74 (A): CA 50.702 50.702 50.038 0.664 RESID 74 (A): CB 24.470 24.470 21.930 2.541 RESID 74 (A): H 10.017 10.017 9.391 0.626 RESID 75 (Y): N 119.098 119.098 120.319 -1.221 RESID 75 (Y): HA 4.612 4.612 5.087 -0.475 RESID 75 (Y): C 174.901 174.901 174.514 0.387 RESID 75 (Y): CA 59.532 59.532 57.727 1.805 RESID 75 (Y): CB 41.521 41.521 41.582 -0.061 RESID 75 (Y): H 8.929 8.929 8.746 0.183 RESID 76 (Q): N 130.882 130.882 125.155 5.727 RESID 76 (Q): HA 3.727 3.727 3.896 -0.169 RESID 76 (Q): C 176.768 176.768 175.516 1.252 RESID 76 (Q): CA 57.026 57.026 57.048 -0.022 RESID 76 (Q): CB 27.602 27.602 26.630 0.972 RESID 76 (Q): H 10.082 10.082 9.246 0.836 RESID 77 (G): N 106.396 106.396 104.413 1.983 RESID 77 (G): C 173.173 173.173 173.179 -0.006 RESID 77 (G): CA 46.664 46.664 44.831 1.833 RESID 77 (G): H 9.218 9.218 9.079 0.139 RESID 78 (K): N 121.088 121.088 120.061 1.027 RESID 78 (K): HA 4.891 4.891 4.754 0.137 RESID 78 (K): C 175.585 175.585 175.080 0.505 RESID 78 (K): CA 56.458 56.458 54.233 2.225 RESID 78 (K): CB 33.459 33.459 34.588 -1.129 RESID 78 (K): H 7.964 7.964 7.480 0.484 RESID 79 (V): N 122.912 122.912 118.418 4.494 RESID 79 (V): HA 4.309 4.309 4.690 -0.381 RESID 79 (V): C 172.662 172.662 174.304 -1.642 RESID 79 (V): CA 62.667 62.667 61.072 1.595 RESID 79 (V): CB 35.267 35.267 33.916 1.351 RESID 79 (V): H 8.898 8.898 8.782 0.116 RESID 80 (L): N 131.036 131.036 128.404 2.632 RESID 80 (L): HA 4.937 4.937 5.408 -0.471 RESID 80 (L): C 174.406 174.406 174.435 -0.029 RESID 80 (L): CA 54.962 54.962 53.614 1.348 RESID 80 (L): CB 45.283 45.283 45.198 0.085 RESID 80 (L): H 9.508 9.508 9.208 0.300 RESID 81 (L): N 124.583 124.583 126.689 -2.106 RESID 81 (L): HA 4.888 4.888 5.377 -0.489 RESID 81 (L): C 174.480 174.480 176.059 -1.579 RESID 81 (L): CA 53.850 53.850 53.373 0.477 RESID 81 (L): CB 44.127 44.127 44.173 -0.046 RESID 81 (L): H 8.364 8.364 9.258 -0.894 RESID 82 (V): N 113.407 113.407 114.859 -1.452 RESID 82 (V): HA 4.131 4.131 5.636 -1.505 RESID 82 (V): C 173.952 173.952 175.535 -1.583 RESID 82 (V): CA 58.973 58.973 58.247 0.726 RESID 82 (V): CB 35.546 35.546 35.684 -0.138 RESID 82 (V): H 8.180 8.180 8.988 -0.808 RESID 83 (G): N 107.677 107.677 106.867 0.810 RESID 83 (G): C 174.886 174.886 171.395 3.491 RESID 83 (G): CA 44.504 44.504 46.042 -1.538 RESID 83 (G): H 9.662 9.662 7.865 1.797 RESID 84 (Q): N 123.584 123.584 119.604 3.980 RESID 84 (Q): C 174.350 174.350 173.612 0.738 RESID 84 (Q): CA 56.850 56.850 55.557 1.293 RESID 84 (Q): CB 33.853 33.853 32.357 1.496 RESID 84 (Q): H 9.057 9.057 8.873 0.184 RESID 85 (S): N 114.430 114.430 120.747 -6.317 RESID 85 (S): CA 62.782 62.782 55.098 7.684 RESID 85 (S): CB 67.222 67.222 65.418 1.804 RESID 85 (S): H 8.366 8.366 8.102 0.264 RESID 86 (P): HA 4.354 4.354 4.434 -0.080 RESID 86 (P): C 175.810 175.810 176.172 -0.362 RESID 86 (P): CA 65.003 65.003 63.988 1.015 RESID 86 (P): CB 33.354 33.354 32.053 1.301 RESID 87 (N): N 112.562 112.562 112.700 -0.138 RESID 87 (N): HA 4.898 4.898 4.908 -0.010 RESID 87 (N): C 175.699 175.699 175.042 0.657 RESID 87 (N): CA 53.244 53.244 52.668 0.576 RESID 87 (N): CB 42.290 42.290 42.178 0.112 RESID 87 (N): H 7.400 7.400 7.579 -0.179 RESID 88 (A): N 127.024 127.024 125.446 1.578 RESID 88 (A): HA 4.042 4.042 4.300 -0.258 RESID 88 (A): C 179.540 179.540 178.419 1.121 RESID 88 (A): CA 55.607 55.607 54.775 0.832 RESID 88 (A): CB 19.528 19.528 19.344 0.184 RESID 88 (A): H 9.111 9.111 8.657 0.454 RESID 89 (E): N 120.709 120.709 118.667 2.042 RESID 89 (E): HA 4.060 4.060 3.959 0.101 RESID 89 (E): C 179.667 179.667 178.781 0.886 RESID 89 (E): CA 60.707 60.707 59.251 1.456 RESID 89 (E): CB 29.721 29.721 28.579 1.142 RESID 89 (E): H 8.527 8.527 8.650 -0.123 RESID 90 (L): N 119.223 119.223 119.386 -0.163 RESID 90 (L): HA 3.940 3.940 4.068 -0.128 RESID 90 (L): C 178.643 178.643 179.093 -0.450 RESID 90 (L): CA 58.650 58.650 57.914 0.736 RESID 90 (L): CB 41.765 41.765 41.658 0.107 RESID 90 (L): H 7.949 7.949 7.723 0.226 RESID 91 (S): N 112.668 112.668 115.494 -2.826 RESID 91 (S): HA 3.942 3.942 4.166 -0.224 RESID 91 (S): C 175.678 175.678 176.625 -0.947 RESID 91 (S): CA 61.372 61.372 61.219 0.153 RESID 91 (S): CB 63.564 63.564 62.759 0.805 RESID 91 (S): H 6.922 6.922 7.568 -0.646 RESID 92 (A): N 122.203 122.203 125.656 -3.453 RESID 92 (A): HA 3.862 3.862 4.064 -0.202 RESID 92 (A): C 180.831 180.831 178.905 1.926 RESID 92 (A): CA 56.045 56.045 55.069 0.976 RESID 92 (A): CB 18.894 18.894 18.357 0.537 RESID 92 (A): H 7.787 7.787 8.691 -0.904 RESID 93 (R): N 120.613 120.613 119.513 1.100 RESID 93 (R): HA 4.026 4.026 4.035 -0.009 RESID 93 (R): C 177.924 177.924 178.110 -0.186 RESID 93 (R): CA 60.429 60.429 59.115 1.314 RESID 93 (R): CB 31.583 31.583 30.033 1.550 RESID 93 (R): H 8.112 8.112 8.002 0.110 RESID 94 (A): N 121.200 121.200 122.762 -1.562 RESID 94 (A): HA 3.754 3.754 3.952 -0.198 RESID 94 (A): C 178.440 178.440 179.091 -0.651 RESID 94 (A): CA 56.029 56.029 55.349 0.680 RESID 94 (A): CB 19.176 19.176 18.113 1.063 RESID 94 (A): H 8.101 8.101 8.249 -0.148 RESID 95 (K): N 116.685 116.685 119.134 -2.449 RESID 95 (K): HA 3.641 3.641 3.884 -0.243 RESID 95 (K): C 177.153 177.153 178.785 -1.632 RESID 95 (K): CA 61.094 61.094 59.770 1.324 RESID 95 (K): CB 33.135 33.135 32.278 0.857 RESID 95 (K): H 7.599 7.599 7.989 -0.390 RESID 96 (Q): N 118.337 118.337 117.931 0.406 RESID 96 (Q): HA 3.946 3.946 4.043 -0.097 RESID 96 (Q): C 179.334 179.334 179.028 0.306 RESID 96 (Q): CA 59.940 59.940 58.578 1.362 RESID 96 (Q): CB 29.294 29.294 28.605 0.689 RESID 96 (Q): H 7.754 7.754 7.798 -0.044 RESID 97 (I): N 120.633 120.633 119.522 1.111 RESID 97 (I): C 179.622 179.622 177.571 2.051 RESID 97 (I): CA 66.266 66.266 62.107 4.159 RESID 97 (I): CB 39.275 39.275 36.559 2.716 RESID 97 (I): H 8.566 8.566 7.992 0.574 RESID 98 (A): N 122.084 122.084 122.216 -0.132 RESID 98 (A): HA 3.883 3.883 4.008 -0.125 RESID 98 (A): C 177.663 177.663 179.631 -1.968 RESID 98 (A): CA 56.537 56.537 55.179 1.358 RESID 98 (A): CB 20.412 20.412 19.131 1.281 RESID 98 (A): H 8.268 8.268 8.179 0.089 RESID 99 (M): N 112.053 112.053 114.055 -2.002 RESID 99 (M): HA 3.886 3.886 4.597 -0.711 RESID 99 (M): C 177.095 177.095 177.843 -0.748 RESID 99 (M): CA 58.750 58.750 56.897 1.853 RESID 99 (M): CB 34.591 34.591 34.199 0.392 RESID 100 (G): N 104.372 104.372 109.239 -4.867 RESID 100 (G): C 174.134 174.134 173.875 0.259 RESID 100 (G): CA 45.739 45.739 45.568 0.171 RESID 100 (G): H 7.509 7.509 7.837 -0.328 RESID 101 (V): N 122.787 122.787 122.998 -0.211 RESID 101 (V): HA 3.795 3.795 4.360 -0.565 RESID 101 (V): C 175.927 175.927 174.670 1.257 RESID 101 (V): CA 63.507 63.507 61.444 2.063 RESID 101 (V): CB 32.522 32.522 32.657 -0.135 RESID 101 (V): H 7.289 7.289 8.118 -0.829 RESID 102 (D): N 129.235 129.235 128.899 0.336 RESID 102 (D): HA 4.265 4.265 4.653 -0.388 RESID 102 (D): C 175.482 175.482 176.097 -0.615 RESID 102 (D): CA 57.152 57.152 54.384 2.768 RESID 102 (D): CB 41.565 41.565 41.075 0.490 RESID 102 (D): H 8.546 8.546 8.584 -0.038 RESID 103 (G): N 113.812 113.812 107.163 6.649 RESID 103 (G): C 173.605 173.605 173.822 -0.217 RESID 103 (G): CA 45.623 45.623 45.438 0.185 RESID 103 (G): H 8.500 8.500 8.295 0.205 RESID 104 (A): N 122.115 122.115 124.706 -2.591 RESID 104 (A): HA 4.270 4.270 4.216 0.054 RESID 104 (A): C 175.845 175.845 177.633 -1.788 RESID 104 (A): CA 52.204 52.204 52.327 -0.123 RESID 104 (A): CB 19.199 19.199 18.991 0.208 RESID 104 (A): H 7.714 7.714 7.972 -0.258 RESID 105 (N): N 123.360 123.360 121.796 1.564 RESID 105 (N): HA 4.791 4.791 4.685 0.106 RESID 105 (N): C 176.087 176.087 175.402 0.685 RESID 105 (N): CA 55.426 55.426 53.877 1.549 RESID 105 (N): CB 40.684 40.684 39.097 1.587 RESID 105 (N): H 9.144 9.144 8.647 0.497 RESID 106 (E): N 118.819 118.819 119.296 -0.477 RESID 106 (E): HA 4.877 4.877 4.478 0.399 RESID 106 (E): C 174.076 174.076 173.980 0.096 RESID 106 (E): CA 56.775 56.775 55.599 1.176 RESID 106 (E): CB 34.853 34.853 33.070 1.783 RESID 106 (E): H 7.725 7.725 8.261 -0.536 RESID 107 (V): N 122.777 122.777 121.950 0.827 RESID 107 (V): C 174.360 174.360 174.138 0.222 RESID 107 (V): CA 61.740 61.740 60.340 1.400 RESID 107 (V): CB 35.769 35.769 33.980 1.789 RESID 107 (V): H 8.681 8.681 8.203 0.478 RESID 108 (Y): N 128.545 128.545 126.825 1.720 RESID 108 (Y): C 174.442 174.442 173.999 0.443 RESID 108 (Y): CA 57.327 57.327 56.775 0.552 RESID 108 (Y): CB 40.611 40.611 40.802 -0.191 RESID 108 (Y): H 9.594 9.594 8.739 0.855 RESID 109 (N): N 121.787 121.787 124.467 -2.680 RESID 109 (N): HA 4.892 4.892 5.322 -0.430 RESID 109 (N): C 174.608 174.608 174.086 0.522 RESID 109 (N): CA 52.984 52.984 52.469 0.515 RESID 109 (N): CB 39.208 39.208 40.626 -1.418 RESID 109 (N): H 8.899 8.899 8.954 -0.055 RESID 110 (E): N 126.212 126.212 128.266 -2.054 RESID 110 (E): C 174.859 174.859 174.540 0.319 RESID 110 (E): CA 54.985 54.985 54.408 0.577 RESID 110 (E): CB 30.059 30.059 31.877 -1.818 RESID 110 (E): H 8.586 8.586 9.190 -0.604 RESID 111 (I): N 120.638 120.638 125.856 -5.218 RESID 111 (I): HA 3.385 3.385 4.461 -1.076 RESID 111 (I): C 177.395 177.395 175.776 1.619 RESID 111 (I): CA 64.041 64.041 58.880 5.161 RESID 111 (I): CB 38.786 38.786 38.854 -0.068 RESID 111 (I): H 7.510 7.510 8.712 -1.202 RESID 112 (R): N 128.288 128.288 128.237 0.051 RESID 112 (R): C 175.255 175.255 174.979 0.276 RESID 112 (R): CA 53.742 53.742 55.633 -1.891 RESID 112 (R): CB 31.351 31.351 28.495 2.856 RESID 112 (R): H 8.382 8.382 8.753 -0.371 RESID 113 (Q): N 121.245 121.245 123.139 -1.894 RESID 113 (Q): HA 4.960 4.960 4.464 0.496 RESID 113 (Q): C 176.722 176.722 175.987 0.735 RESID 113 (Q): CA 56.227 56.227 54.996 1.230 RESID 113 (Q): CB 29.898 29.898 30.735 -0.837 RESID 113 (Q): H 8.565 8.565 7.815 0.750 RESID 114 (G): N 115.185 115.185 113.173 2.012 RESID 114 (G): C 171.061 171.061 174.470 -3.409 RESID 114 (G): CA 45.317 45.317 45.136 0.181 RESID 114 (G): H 8.151 8.151 8.611 -0.460 RESID 115 (Q): N 115.852 115.852 124.225 -8.373 RESID 115 (Q): HA 4.484 4.484 4.444 0.040 RESID 115 (Q): CA 54.033 54.033 54.466 -0.433 RESID 115 (Q): CB 29.558 29.558 28.887 0.671 RESID 115 (Q): H 7.903 7.903 8.251 -0.348 RESID 116 (P): C 177.337 177.337 177.566 -0.229 RESID 116 (P): CA 64.336 64.336 65.222 -0.886 RESID 116 (P): CB 33.714 33.714 31.823 1.891 RESID 117 (I): N 118.035 118.035 115.534 2.501 RESID 117 (I): HA 4.245 4.245 4.072 0.173 RESID 117 (I): C 175.481 175.481 176.759 -1.278 RESID 117 (I): CA 62.714 62.714 61.725 0.989 RESID 117 (I): CB 39.312 39.312 38.905 0.407 RESID 117 (I): H 7.235 7.235 7.732 -0.497 RESID 118 (G): N 106.683 106.683 107.785 -1.102 RESID 118 (G): C 174.367 174.367 175.654 -1.287 RESID 118 (G): CA 44.869 44.869 47.148 -2.279 RESID 118 (G): H 8.117 8.117 7.903 0.214 RESID 119 (L): N 118.761 118.761 123.072 -4.311 RESID 119 (L): HA 4.072 4.072 4.171 -0.099 RESID 119 (L): C 180.666 180.666 178.958 1.708 RESID 119 (L): CA 58.816 58.816 57.847 0.969 RESID 119 (L): CB 43.027 43.027 41.229 1.798 RESID 119 (L): H 8.388 8.388 7.920 0.468 RESID 120 (G): N 109.088 109.088 107.684 1.404 RESID 120 (G): C 177.039 177.039 175.175 1.864 RESID 120 (G): CA 47.986 47.986 47.568 0.418 RESID 120 (G): H 8.921 8.921 7.954 0.967 RESID 121 (E): N 123.826 123.826 121.900 1.926 RESID 121 (E): HA 4.127 4.127 4.032 0.095 RESID 121 (E): C 178.795 178.795 178.838 -0.043 RESID 121 (E): CA 60.744 60.744 58.567 2.177 RESID 121 (E): CB 30.620 30.620 29.093 1.527 RESID 121 (E): H 8.173 8.173 8.423 -0.250 RESID 122 (A): N 122.626 122.626 123.343 -0.717 RESID 122 (A): HA 4.205 4.205 4.017 0.188 RESID 122 (A): C 180.721 180.721 179.801 0.920 RESID 122 (A): CA 56.059 56.059 55.120 0.939 RESID 122 (A): CB 19.080 19.080 18.331 0.749 RESID 122 (A): H 8.443 8.443 8.675 -0.232 RESID 123 (S): N 114.755 114.755 113.925 0.830 RESID 123 (S): HA 4.381 4.381 4.135 0.246 RESID 123 (S): C 177.353 177.353 176.652 0.701 RESID 123 (S): CA 62.656 62.656 63.018 -0.362 RESID 123 (S): CB 63.438 63.438 62.869 0.569 RESID 123 (S): H 8.349 8.349 8.045 0.304 RESID 124 (N): N 122.791 122.791 119.943 2.848 RESID 124 (N): HA 4.669 4.669 4.712 -0.043 RESID 124 (N): C 176.973 176.973 176.947 0.026 RESID 124 (N): CA 57.570 57.570 55.749 1.821 RESID 124 (N): CB 39.520 39.520 38.990 0.530 RESID 124 (N): H 7.759 7.759 7.492 0.267 RESID 125 (D): N 121.109 121.109 121.128 -0.019 RESID 125 (D): HA 4.448 4.448 4.411 0.037 RESID 125 (D): C 178.314 178.314 178.516 -0.202 RESID 125 (D): CA 58.905 58.905 57.699 1.206 RESID 125 (D): CB 40.895 40.895 40.931 -0.036 RESID 125 (D): H 8.176 8.176 8.668 -0.492 RESID 126 (T): N 115.915 115.915 116.033 -0.118 RESID 126 (T): HA 3.987 3.987 4.136 -0.149 RESID 126 (T): C 176.741 176.741 176.079 0.662 RESID 126 (T): CA 67.650 67.650 67.602 0.048 RESID 126 (T): CB 69.683 69.683 68.750 0.933 RESID 126 (T): H 7.896 7.896 8.204 -0.308 RESID 127 (W): N 124.991 124.991 124.282 0.709 RESID 127 (W): HA 4.431 4.431 4.299 0.132 RESID 127 (W): C 178.246 178.246 177.395 0.851 RESID 127 (W): CA 61.962 61.962 59.789 2.173 RESID 127 (W): CB 29.875 29.875 29.765 0.110 RESID 127 (W): H 7.885 7.885 7.536 0.349 RESID 128 (I): N 121.564 121.564 119.451 2.113 RESID 128 (I): HA 3.294 3.294 3.023 0.271 RESID 128 (I): C 177.992 177.992 177.663 0.329 RESID 128 (I): CA 67.452 67.452 65.467 1.985 RESID 128 (I): CB 38.461 38.461 37.919 0.541 RESID 128 (I): H 8.767 8.767 8.598 0.169 RESID 129 (T): N 118.077 118.077 115.642 2.435 RESID 129 (T): HA 3.450 3.450 3.905 -0.455 RESID 129 (T): C 175.846 175.846 176.530 -0.684 RESID 129 (T): CA 68.366 68.366 67.696 0.670 RESID 129 (T): CB 69.176 69.176 68.410 0.766 RESID 129 (T): H 8.748 8.748 8.400 0.348 RESID 130 (T): N 116.905 116.905 117.814 -0.909 RESID 130 (T): HA 3.783 3.783 4.062 -0.279 RESID 130 (T): C 176.583 176.583 175.970 0.613 RESID 130 (T): CA 67.805 67.805 66.309 1.496 RESID 130 (T): CB 69.648 69.648 68.752 0.896 RESID 130 (T): H 8.059 8.059 7.694 0.365 RESID 131 (K): N 124.221 124.221 121.854 2.367 RESID 131 (K): HA 3.904 3.904 3.927 -0.023 RESID 131 (K): C 179.483 179.483 178.902 0.581 RESID 131 (K): CA 59.847 59.847 59.310 0.537 RESID 131 (K): CB 32.891 32.891 31.663 1.228 RESID 131 (K): H 8.146 8.146 7.611 0.535 RESID 132 (V): N 120.235 120.235 117.026 3.209 RESID 132 (V): HA 3.349 3.349 3.663 -0.314 RESID 132 (V): C 178.101 178.101 177.353 0.748 RESID 132 (V): CA 68.299 68.299 65.813 2.486 RESID 132 (V): CB 32.609 32.609 31.317 1.292 RESID 132 (V): H 9.176 9.176 8.166 1.010 RESID 133 (R): N 117.544 117.544 119.867 -2.323 RESID 133 (R): HA 3.797 3.797 4.042 -0.245 RESID 133 (R): C 178.925 178.925 178.413 0.512 RESID 133 (R): CA 61.552 61.552 59.390 2.162 RESID 133 (R): CB 31.128 31.128 29.605 1.523 RESID 133 (R): H 8.690 8.690 7.947 0.743 RESID 134 (S): N 113.254 113.254 116.886 -3.632 RESID 134 (S): HA 4.210 4.210 4.201 0.009 RESID 134 (S): C 176.870 176.870 176.884 -0.014 RESID 134 (S): CA 62.751 62.751 61.765 0.986 RESID 134 (S): CB 63.623 63.623 62.570 1.053 RESID 134 (S): H 8.074 8.074 8.285 -0.211 RESID 135 (Q): N 120.359 120.359 120.906 -0.547 RESID 135 (Q): HA 4.130 4.130 4.141 -0.011 RESID 135 (Q): C 179.464 179.464 178.817 0.647 RESID 135 (Q): CA 58.853 58.853 58.398 0.455 RESID 135 (Q): CB 29.922 29.922 28.803 1.119 RESID 135 (Q): H 7.944 7.944 8.245 -0.301 RESID 136 (L): N 120.435 120.435 120.793 -0.358 RESID 136 (L): C 178.802 178.802 179.673 -0.871 RESID 136 (L): CA 59.153 59.153 57.326 1.827 RESID 136 (L): CB 42.362 42.362 41.429 0.933 RESID 136 (L): H 8.456 8.456 8.197 0.259 RESID 137 (L): N 116.989 116.989 117.463 -0.474 RESID 137 (L): HA 4.189 4.189 4.132 0.057 RESID 137 (L): C 178.647 178.647 178.279 0.368 RESID 137 (L): CA 58.269 58.269 56.874 1.395 RESID 137 (L): CB 43.184 43.184 41.684 1.500 RESID 137 (L): H 7.714 7.714 8.024 -0.310 RESID 138 (T): N 107.380 107.380 109.607 -2.227 RESID 138 (T): HA 4.276 4.276 4.132 0.144 RESID 138 (T): C 174.668 174.668 175.241 -0.573 RESID 138 (T): CA 63.230 63.230 63.816 -0.586 RESID 138 (T): CB 70.329 70.329 69.044 1.285 RESID 138 (T): H 7.450 7.450 7.736 -0.286 RESID 139 (S): N 115.703 115.703 118.482 -2.779 RESID 139 (S): HA 4.486 4.486 4.467 0.019 RESID 139 (S): C 175.546 175.546 175.533 0.013 RESID 139 (S): CA 58.670 58.670 58.609 0.061 RESID 139 (S): CB 65.182 65.182 64.128 1.054 RESID 139 (S): H 7.221 7.221 7.396 -0.175 RESID 140 (D): N 126.239 126.239 125.952 0.287 RESID 140 (D): HA 4.566 4.566 4.385 0.181 RESID 140 (D): C 176.755 176.755 176.532 0.223 RESID 140 (D): CA 56.569 56.569 55.971 0.598 RESID 140 (D): CB 41.422 41.422 40.367 1.055 RESID 140 (D): H 8.824 8.824 8.897 -0.073 RESID 141 (L): N 117.979 117.979 119.332 -1.353 RESID 141 (L): HA 4.225 4.225 4.380 -0.155 RESID 141 (L): C 176.879 176.879 176.716 0.163 RESID 141 (L): CA 56.843 56.843 54.609 2.234 RESID 141 (L): CB 44.608 44.608 42.270 2.338 RESID 141 (L): H 8.134 8.134 7.512 0.622 RESID 142 (V): N 112.212 112.212 119.388 -7.176 RESID 142 (V): HA 4.456 4.456 4.021 0.435 RESID 142 (V): C 175.487 175.487 175.020 0.467 RESID 142 (V): CA 61.586 61.586 62.082 -0.496 RESID 142 (V): CB 34.917 34.917 32.714 2.203 RESID 142 (V): H 7.050 7.050 7.229 -0.179 RESID 143 (K): N 125.343 125.343 127.236 -1.893 RESID 143 (K): C 177.272 177.272 177.430 -0.158 RESID 143 (K): CA 57.832 57.832 55.932 1.900 RESID 143 (K): CB 33.036 33.036 33.292 -0.257 RESID 143 (K): H 8.486 8.486 8.532 -0.046 RESID 144 (S): N 119.014 119.014 121.771 -2.757 RESID 144 (S): C 175.271 175.271 175.134 0.137 RESID 144 (S): CA 61.452 61.452 60.845 0.607 RESID 144 (S): CB 63.947 63.947 63.061 0.886 RESID 144 (S): H 8.516 8.516 8.837 -0.321 RESID 145 (S): N 115.671 115.671 117.219 -1.548 RESID 145 (S): HA 4.371 4.371 4.551 -0.180 RESID 145 (S): C 174.636 174.636 173.205 1.431 RESID 145 (S): CA 60.795 60.795 57.768 3.027 RESID 145 (S): CB 64.536 64.536 61.900 2.636 RESID 145 (S): H 8.111 8.111 8.278 -0.167 RESID 146 (N): N 120.680 120.680 119.592 1.088 RESID 146 (N): HA 4.924 4.924 4.779 0.145 RESID 146 (N): C 173.188 173.188 173.039 0.149 RESID 146 (N): CA 53.982 53.982 53.308 0.674 RESID 146 (N): CB 39.738 39.738 40.126 -0.388 RESID 146 (N): H 8.301 8.301 7.837 0.464 RESID 147 (V): N 117.770 117.770 118.704 -0.934 RESID 147 (V): HA 4.583 4.583 4.571 0.012 RESID 147 (V): C 174.671 174.671 173.849 0.822 RESID 147 (V): CA 62.228 62.228 60.541 1.687 RESID 147 (V): CB 35.257 35.257 34.754 0.503 RESID 147 (V): H 7.519 7.519 7.732 -0.213 RESID 148 (K): N 128.488 128.488 128.462 0.026 RESID 148 (K): HA 4.608 4.608 4.713 -0.105 RESID 148 (K): C 174.586 174.586 174.036 0.550 RESID 148 (K): CA 55.919 55.919 54.688 1.231 RESID 148 (K): CB 35.958 35.958 34.018 1.940 RESID 148 (K): H 8.852 8.852 8.753 0.099 RESID 149 (V): N 124.716 124.716 125.963 -1.247 RESID 149 (V): HA 4.738 4.738 5.318 -0.580 RESID 149 (V): C 175.194 175.194 174.750 0.444 RESID 149 (V): CA 61.916 61.916 60.611 1.305 RESID 149 (V): CB 35.831 35.831 34.504 1.327 RESID 149 (V): H 8.398 8.398 8.526 -0.128 RESID 150 (T): N 122.209 122.209 124.441 -2.232 RESID 150 (T): HA 4.481 4.481 4.730 -0.249 RESID 150 (T): C 171.249 171.249 172.902 -1.653 RESID 150 (T): CA 62.736 62.736 61.525 1.211 RESID 150 (T): CB 72.174 72.174 72.065 0.109 RESID 150 (T): H 8.568 8.568 8.902 -0.334 RESID 151 (T): N 123.096 123.096 124.325 -1.229 RESID 151 (T): HA 5.444 5.444 5.278 0.166 RESID 151 (T): C 173.987 173.987 173.525 0.462 RESID 151 (T): CA 63.147 63.147 61.259 1.888 RESID 151 (T): CB 70.199 70.199 70.341 -0.142 RESID 151 (T): H 7.918 7.918 9.511 -1.593 RESID 152 (E): N 126.410 126.410 125.846 0.564 RESID 152 (E): CA 55.349 55.349 55.423 -0.074 RESID 152 (E): CB 34.084 34.084 32.734 1.350 RESID 152 (E): H 9.248 9.248 9.210 0.038 RESID 153 (N): HA 4.427 4.427 4.339 0.088 RESID 153 (N): C 176.914 176.914 175.277 1.637 RESID 153 (N): CA 53.304 53.304 54.301 -0.997 RESID 153 (N): CB 38.376 38.376 37.701 0.675 RESID 154 (G): N 105.279 105.279 102.518 2.761 RESID 154 (G): C 170.905 170.905 173.679 -2.774 RESID 154 (G): CA 46.791 46.791 45.050 1.741 RESID 154 (G): H 9.426 9.426 8.539 0.887 RESID 155 (E): N 122.830 122.830 122.780 0.050 RESID 155 (E): C 173.770 173.770 175.637 -1.867 RESID 155 (E): CA 55.292 55.292 55.283 0.009 RESID 155 (E): CB 31.208 31.208 31.650 -0.442 RESID 155 (E): H 7.742 7.742 8.119 -0.377 RESID 156 (V): N 127.366 127.366 125.823 1.543 RESID 156 (V): HA 4.357 4.357 4.941 -0.584 RESID 156 (V): C 173.759 173.759 174.717 -0.958 RESID 156 (V): CA 62.607 62.607 61.167 1.440 RESID 156 (V): CB 34.441 34.441 33.375 1.066 RESID 156 (V): H 8.452 8.452 9.257 -0.805 RESID 157 (F): N 125.804 125.804 127.814 -2.010 RESID 157 (F): C 175.407 175.407 173.630 1.777 RESID 157 (F): CA 56.953 56.953 55.791 1.163 RESID 157 (F): CB 42.634 42.634 41.676 0.958 RESID 157 (F): H 9.672 9.672 9.396 0.276 RESID 158 (L): N 119.140 119.140 127.421 -8.281 RESID 158 (L): C 174.102 174.102 174.796 -0.694 RESID 158 (L): CA 53.165 53.165 53.269 -0.103 RESID 158 (L): CB 46.561 46.561 46.450 0.112 RESID 158 (L): H 7.509 7.509 8.557 -1.048 RESID 159 (M): N 119.471 119.471 122.144 -2.673 RESID 159 (M): HA 4.143 4.143 4.472 -0.329 RESID 159 (M): C 173.915 173.915 174.024 -0.109 RESID 159 (M): CA 54.937 54.937 54.786 0.151 RESID 159 (M): CB 39.588 39.588 37.898 1.690 RESID 160 (G): N 108.581 108.581 106.463 2.118 RESID 160 (G): C 171.109 171.109 171.249 -0.140 RESID 160 (G): CA 45.663 45.663 44.143 1.520 RESID 160 (G): H 8.259 8.259 7.557 0.702 RESID 161 (L): N 124.573 124.573 123.267 1.306 RESID 161 (L): HA 5.339 5.339 4.511 0.828 RESID 161 (L): C 175.915 175.915 176.542 -0.627 RESID 161 (L): CA 55.199 55.199 54.185 1.014 RESID 161 (L): CB 44.401 44.401 43.198 1.203 RESID 161 (L): H 7.557 7.557 8.088 -0.531 RESID 162 (V): N 116.068 116.068 118.865 -2.797 RESID 162 (V): HA 4.872 4.872 4.754 0.118 RESID 162 (V): C 176.196 176.196 175.486 0.710 RESID 162 (V): CA 59.465 59.465 59.535 -0.070 RESID 162 (V): CB 38.054 38.054 36.057 1.997 RESID 162 (V): H 8.074 8.074 8.881 -0.807 RESID 163 (T): N 110.506 110.506 112.478 -1.972 RESID 163 (T): HA 4.904 4.904 4.893 0.011 RESID 163 (T): C 176.154 176.154 176.120 0.034 RESID 163 (T): CA 61.435 61.435 60.763 0.672 RESID 163 (T): CB 72.267 72.267 71.313 0.954 RESID 163 (T): H 8.404 8.404 9.195 -0.791 RESID 164 (E): N 120.861 120.861 120.234 0.627 RESID 164 (E): HA 3.834 3.834 3.949 -0.115 RESID 164 (E): C 179.011 179.011 178.974 0.037 RESID 164 (E): CA 61.681 61.681 60.559 1.122 RESID 164 (E): CB 30.191 30.191 28.331 1.860 RESID 164 (E): H 9.096 9.096 8.959 0.137 RESID 165 (R): N 118.341 118.341 119.861 -1.520 RESID 165 (R): HA 4.021 4.021 4.061 -0.040 RESID 165 (R): C 179.511 179.511 178.693 0.818 RESID 165 (R): CA 60.433 60.433 59.569 0.863 RESID 165 (R): CB 31.087 31.087 30.163 0.923 RESID 165 (R): H 8.291 8.291 7.606 0.685 RESID 166 (E): N 121.042 121.042 119.754 1.288 RESID 166 (E): HA 3.788 3.788 4.023 -0.235 RESID 166 (E): C 177.706 177.706 178.796 -1.090 RESID 166 (E): CA 59.949 59.949 59.763 0.186 RESID 166 (E): CB 31.872 31.872 28.967 2.905 RESID 166 (E): H 7.553 7.553 8.257 -0.704 RESID 167 (A): N 120.640 120.640 122.942 -2.302 RESID 167 (A): HA 3.272 3.272 4.035 -0.763 RESID 167 (A): C 180.024 180.024 179.221 0.803 RESID 167 (A): CA 55.641 55.641 55.631 0.010 RESID 167 (A): CB 21.064 21.064 18.634 2.429 RESID 167 (A): H 8.259 8.259 8.343 -0.084 RESID 168 (K): N 117.065 117.065 119.775 -2.710 RESID 168 (K): HA 3.973 3.973 4.042 -0.069 RESID 168 (K): C 178.704 178.704 178.591 0.113 RESID 168 (K): CA 59.996 59.996 59.147 0.849 RESID 168 (K): CB 33.356 33.356 32.297 1.058 RESID 168 (K): H 7.535 7.535 8.321 -0.786 RESID 169 (A): N 120.746 120.746 121.165 -0.419 RESID 169 (A): HA 4.188 4.188 4.033 0.155 RESID 169 (A): C 179.694 179.694 179.243 0.451 RESID 169 (A): CA 55.795 55.795 55.060 0.735 RESID 169 (A): CB 19.795 19.795 18.205 1.590 RESID 169 (A): H 7.580 7.580 8.200 -0.620 RESID 170 (A): N 118.980 118.980 121.784 -2.804 RESID 170 (A): HA 3.865 3.865 3.886 -0.021 RESID 170 (A): C 178.507 178.507 179.150 -0.643 RESID 170 (A): CA 56.023 56.023 55.134 0.889 RESID 170 (A): CB 19.204 19.204 18.508 0.696 RESID 170 (A): H 8.769 8.769 8.408 0.361 RESID 171 (A): N 118.298 118.298 120.804 -2.506 RESID 171 (A): HA 3.869 3.869 3.971 -0.102 RESID 171 (A): C 179.203 179.203 179.222 -0.019 RESID 171 (A): CA 56.351 56.351 54.995 1.355 RESID 171 (A): CB 19.188 19.188 18.340 0.848 RESID 171 (A): H 7.925 7.925 8.138 -0.213 RESID 172 (D): N 118.848 118.848 120.148 -1.300 RESID 172 (D): HA 4.239 4.239 4.396 -0.157 RESID 172 (D): C 179.525 179.525 178.717 0.808 RESID 172 (D): CA 58.445 58.445 57.471 0.974 RESID 172 (D): CB 42.059 42.059 40.761 1.298 RESID 172 (D): H 8.117 8.117 8.201 -0.084 RESID 173 (I): N 120.033 120.033 119.677 0.356 RESID 173 (I): HA 3.509 3.509 3.750 -0.241 RESID 173 (I): C 179.201 179.201 178.350 0.851 RESID 173 (I): CA 66.398 66.398 62.908 3.490 RESID 173 (I): CB 39.670 39.670 36.547 3.123 RESID 173 (I): H 8.240 8.240 8.318 -0.078 RESID 174 (A): N 120.173 120.173 122.488 -2.315 RESID 174 (A): HA 3.886 3.886 3.986 -0.100 RESID 174 (A): C 177.672 177.672 178.873 -1.201 RESID 174 (A): CA 56.380 56.380 55.349 1.031 RESID 174 (A): CB 20.197 20.197 18.301 1.896 RESID 174 (A): H 8.197 8.197 8.233 -0.036 RESID 175 (S): N 108.010 108.010 112.361 -4.351 RESID 175 (S): C 174.965 174.965 175.635 -0.670 RESID 175 (S): CA 61.762 61.762 60.864 0.898 RESID 175 (S): CB 64.079 64.079 63.554 0.525 RESID 175 (S): H 7.974 7.974 7.759 0.215 RESID 176 (R): N 119.407 119.407 121.705 -2.298 RESID 176 (R): HA 4.356 4.356 4.216 0.140 RESID 176 (R): C 176.356 176.356 176.805 -0.449 RESID 176 (R): CA 57.232 57.232 57.292 -0.060 RESID 176 (R): CB 31.991 31.991 31.121 0.870 RESID 176 (R): H 7.106 7.106 7.674 -0.568 RESID 177 (V): N 123.370 123.370 123.679 -0.309 RESID 177 (V): HA 3.813 3.813 3.957 -0.144 RESID 177 (V): C 176.045 176.045 175.004 1.041 RESID 177 (V): CA 64.456 64.456 62.966 1.490 RESID 177 (V): CB 32.353 32.353 31.893 0.460 RESID 177 (V): H 7.164 7.164 8.339 -1.175 RESID 178 (S): N 124.502 124.502 124.699 -0.197 RESID 178 (S): HA 4.134 4.134 4.440 -0.306 RESID 178 (S): C 174.839 174.839 174.684 0.155 RESID 178 (S): CA 61.111 61.111 59.264 1.847 RESID 178 (S): CB 63.956 63.956 62.823 1.133 RESID 178 (S): H 8.614 8.614 8.590 0.024 RESID 179 (G): N 113.033 113.033 112.041 0.992 RESID 179 (G): C 174.218 174.218 173.892 0.326 RESID 179 (G): CA 45.624 45.624 44.940 0.684 RESID 179 (G): H 8.641 8.641 8.121 0.520 RESID 180 (V): N 120.308 120.308 123.001 -2.693 RESID 180 (V): C 177.308 177.308 175.481 1.827 RESID 180 (V): CA 65.359 65.359 63.964 1.395 RESID 180 (V): CB 33.044 33.044 31.399 1.645 RESID 180 (V): H 7.420 7.420 7.476 -0.056 RESID 181 (K): N 128.378 128.378 128.107 0.271 RESID 181 (K): HA 4.248 4.248 4.330 -0.082 RESID 181 (K): CA 58.138 58.138 57.955 0.183 RESID 181 (K): CB 35.204 35.204 33.405 1.799 RESID 181 (K): H 9.219 9.219 8.305 0.914 RESID 182 (R): N 116.903 116.903 118.207 -1.304 RESID 182 (R): C 172.453 172.453 173.766 -1.313 RESID 182 (R): CA 56.369 56.369 55.776 0.593 RESID 182 (R): CB 34.045 34.045 34.657 -0.612 RESID 182 (R): H 7.368 7.368 7.974 -0.606 RESID 183 (V): N 124.241 124.241 125.087 -0.846 RESID 183 (V): HA 4.788 4.788 5.200 -0.412 RESID 183 (V): C 174.415 174.415 174.417 -0.002 RESID 183 (V): CA 61.776 61.776 60.399 1.377 RESID 183 (V): CB 35.232 35.232 35.723 -0.491 RESID 183 (V): H 8.585 8.585 8.508 0.077 RESID 184 (T): N 127.394 127.394 125.677 1.717 RESID 184 (T): C 173.659 173.659 173.182 0.477 RESID 184 (T): CA 62.080 62.080 61.771 0.309 RESID 184 (T): CB 70.757 70.757 70.075 0.682 RESID 184 (T): H 9.265 9.265 9.228 0.037 RESID 185 (T): N 116.034 116.034 120.733 -4.699 RESID 185 (T): HA 4.295 4.295 4.216 0.079 RESID 185 (T): C 172.793 172.793 172.753 0.040 RESID 185 (T): CA 60.672 60.672 59.944 0.728 RESID 185 (T): CB 70.517 70.517 68.852 1.665 RESID 185 (T): H 8.778 8.778 8.390 0.388 RESID 186 (A): N 128.899 128.899 129.462 -0.563 RESID 186 (A): HA 4.511 4.511 4.070 0.441 RESID 186 (A): C 176.369 176.369 176.249 0.120 RESID 186 (A): CA 51.345 51.345 51.403 -0.058 RESID 186 (A): CB 18.315 18.315 18.758 -0.443 RESID 186 (A): H 8.417 8.417 7.751 0.666 RESID 187 (F): N 119.217 119.217 124.403 -5.186 RESID 187 (F): HA 4.752 4.752 4.303 0.449 RESID 187 (F): C 175.942 175.942 175.311 0.631 RESID 187 (F): CA 58.675 58.675 57.414 1.261 RESID 187 (F): CB 41.500 41.500 38.428 3.072 RESID 187 (F): H 8.001 8.001 7.636 0.365 RESID 188 (T): N 118.642 118.642 117.136 1.506 RESID 188 (T): HA 4.321 4.321 4.475 -0.154 RESID 188 (T): C 172.658 172.658 173.067 -0.409 RESID 188 (T): CA 62.719 62.719 61.249 1.470 RESID 188 (T): CB 71.311 71.311 70.948 0.363 RESID 188 (T): H 8.827 8.827 7.868 0.959 RESID 189 (F): N 123.641 123.641 125.367 -1.726 RESID 189 (F): HA 5.586 5.586 5.595 -0.009 RESID 189 (F): C 177.333 177.333 176.280 1.053 RESID 189 (F): CA 57.927 57.927 54.876 3.051 RESID 189 (F): CB 40.986 40.986 40.207 0.779 RESID 189 (F): H 8.584 8.584 8.459 0.125 RESID 190 (I): N 123.187 123.187 125.301 -2.114 RESID 190 (I): HA 4.072 4.072 4.146 -0.074 RESID 190 (I): C 175.978 175.978 175.718 0.260 RESID 190 (I): CA 61.931 61.931 60.877 1.054 RESID 190 (I): CB 40.896 40.896 39.542 1.353 RESID 190 (I): H 8.158 8.158 8.629 -0.471 RESID 191 (K): N 126.625 126.625 128.007 -1.382 RESID 191 (K): HA 4.395 4.395 4.113 0.282 RESID 191 (K): C 176.830 176.830 176.967 -0.137 RESID 191 (K): CA 57.262 57.262 57.593 -0.331 RESID 191 (K): CB 34.168 34.168 32.050 2.118 RESID 191 (K): H 8.556 8.556 8.542 0.014 RESID 192 (G): N 110.452 110.452 112.602 -2.150 RESID 192 (G): C 174.485 174.485 173.803 0.682 RESID 192 (G): CA 46.216 46.216 45.115 1.101 RESID 192 (G): H 8.496 8.496 8.424 0.072 RESID 193 (G): N 109.018 109.018 107.851 1.167 RESID 193 (G): C 174.313 174.313 172.885 1.428 RESID 193 (G): CA 46.237 46.237 44.780 1.457 RESID 193 (G): H 8.408 8.408 7.582 0.826 RESID 194 (L): N 121.462 121.462 124.424 -2.962 RESID 194 (L): HA 4.305 4.305 4.586 -0.281 RESID 194 (L): C 177.477 177.477 176.565 0.912 RESID 194 (L): CA 56.150 56.150 54.882 1.268 RESID 194 (L): CB 43.316 43.316 42.172 1.144 RESID 194 (L): H 8.191 8.191 8.404 -0.213 RESID 195 (E): N 121.232 121.232 126.709 -5.477 RESID 195 (E): HA 4.178 4.178 4.526 -0.348 RESID 195 (E): C 176.233 176.233 175.175 1.058 RESID 195 (E): CA 57.534 57.534 56.163 1.371 RESID 195 (E): CB 31.060 31.060 30.622 0.438 RESID 195 (E): H 8.495 8.495 8.505 -0.010 N HA C CA CB H RESID 22 (A): -1.470 -0.146 -0.088 1.010 1.676 -0.660 RESID 23 (A): 1.761 -0.061 -0.351 0.548 1.354 0.319 RESID 24 (V): -0.950 -0.195 0.250 1.910 1.436 0.497 RESID 25 (V): -3.650 0.072 0.107 0.206 4.253 -0.513 RESID 26 (G): -2.023 ----- 0.552 1.268 ----- 0.728 RESID 27 (T): -2.184 -0.162 0.523 -0.148 2.527 -0.007 RESID 28 (A): -0.981 -0.089 1.314 1.752 -0.408 0.297 RESID 29 (A): 0.874 -0.091 0.447 1.349 0.922 0.298 RESID 30 (V): -0.757 -0.409 -0.184 3.664 -0.161 -0.214 RESID 31 (G): 0.983 ----- -0.139 1.082 ----- -0.253 RESID 32 (T): -1.693 0.023 -0.111 0.495 2.303 0.524 RESID 33 (K): -1.073 -0.270 0.639 2.167 0.451 0.054 RESID 34 (A): 3.731 -0.406 -1.395 1.670 0.392 -0.275 RESID 35 (A): -1.095 0.187 0.704 0.430 1.216 -0.177 RESID 36 (T): -0.483 0.014 1.039 0.150 1.946 0.175 RESID 37 (D): -0.129 -0.079 ----- 1.224 -0.032 0.142 RESID 38 (P): ----- 0.175 0.535 0.937 0.943 ----- RESID 39 (R): 3.867 0.250 0.505 0.741 3.843 0.312 RESID 40 (S): 2.761 0.087 -0.320 -1.003 0.970 -0.296 RESID 41 (V): 2.169 -0.058 0.576 1.306 2.379 0.360 RESID 42 (G): -2.486 ----- -0.464 0.778 ----- -0.160 RESID 43 (T): -1.838 -0.128 0.344 0.864 1.889 0.361 RESID 44 (Q): -2.257 -0.201 0.473 1.301 0.315 -0.145 RESID 45 (V): 2.419 -0.161 -0.297 0.392 1.361 0.211 RESID 46 (D): -0.923 -0.322 -0.378 2.223 -1.019 -0.142 RESID 47 (D): -5.672 -0.127 -0.417 1.580 0.989 -0.395 RESID 48 (G): -0.160 ----- 0.822 0.744 ----- 0.236 RESID 49 (T): 0.257 -0.112 -0.137 -0.144 0.113 0.161 RESID 50 (L): 1.109 -0.007 -0.370 0.830 -0.064 -0.164 RESID 51 (E): -2.139 -0.399 -0.377 1.576 0.134 0.123 RESID 52 (V): 0.691 0.045 1.129 0.831 1.317 -0.602 RESID 53 (R): 0.411 0.025 1.739 1.489 2.829 0.391 RESID 54 (V): 3.885 -0.201 -0.199 2.956 1.506 0.735 RESID 55 (N): -1.685 -0.078 1.056 1.799 1.385 0.490 RESID 56 (S): -0.700 -0.027 0.167 0.610 0.681 0.264 RESID 57 (A): 0.079 -0.041 1.597 1.591 1.064 0.058 RESID 58 (L): 0.335 0.106 0.037 1.422 0.738 0.491 RESID 59 (S): 0.010 -0.145 -1.341 1.400 1.072 -0.073 RESID 60 (K): -2.509 -0.014 -0.365 -0.091 0.645 -0.253 RESID 61 (D): 2.393 0.067 -0.701 -0.116 1.388 -0.196 RESID 62 (E): 3.415 -0.328 0.360 2.396 -0.263 0.051 RESID 63 (Q): -0.792 0.017 0.054 1.943 1.440 0.203 RESID 64 (I): 0.315 -0.241 0.539 1.853 0.142 -0.347 RESID 65 (K): 1.758 -0.439 1.188 2.165 1.748 -0.241 RESID 66 (K): -4.577 0.161 1.130 0.668 2.547 0.270 RESID 67 (E): 0.612 -0.084 0.444 2.087 1.096 0.621 RESID 68 (A): -3.668 0.266 -0.211 0.016 1.301 0.168 RESID 69 (R): -1.508 -0.568 -0.958 1.543 0.957 -0.145 RESID 70 (I): -0.166 0.180 -0.162 0.287 1.883 -0.328 RESID 71 (N): 1.469 0.197 -0.550 0.877 0.698 0.161 RESID 72 (V): -5.843 0.388 0.277 1.423 1.575 -0.255 RESID 73 (T): -0.934 -0.070 -1.077 0.248 1.324 -0.322 RESID 74 (A): 0.820 0.446 0.845 0.664 2.541 0.626 RESID 75 (Y): -1.221 -0.475 0.387 1.805 -0.061 0.183 RESID 76 (Q): 5.727 -0.169 1.252 -0.022 0.972 0.836 RESID 77 (G): 1.983 ----- -0.006 1.833 ----- 0.139 RESID 78 (K): 1.027 0.137 0.505 2.225 -1.129 0.484 RESID 79 (V): 4.494 -0.381 -1.642 1.595 1.351 0.116 RESID 80 (L): 2.632 -0.471 -0.029 1.348 0.085 0.300 RESID 81 (L): -2.106 -0.489 -1.579 0.477 -0.046 -0.894 RESID 82 (V): -1.452 -1.505 -1.583 0.726 -0.138 -0.808 RESID 83 (G): 0.810 ----- 3.491 -1.538 ----- 1.797 RESID 84 (Q): 3.980 ----- 0.738 1.293 1.496 0.184 RESID 85 (S): -6.317 ----- ----- 7.684 1.804 0.264 RESID 86 (P): ----- -0.080 -0.362 1.015 1.301 ----- RESID 87 (N): -0.138 -0.010 0.657 0.576 0.112 -0.179 RESID 88 (A): 1.578 -0.258 1.121 0.832 0.184 0.454 RESID 89 (E): 2.042 0.101 0.886 1.456 1.142 -0.123 RESID 90 (L): -0.163 -0.128 -0.450 0.736 0.107 0.226 RESID 91 (S): -2.826 -0.224 -0.947 0.153 0.805 -0.646 RESID 92 (A): -3.453 -0.202 1.926 0.976 0.537 -0.904 RESID 93 (R): 1.100 -0.009 -0.186 1.314 1.550 0.110 RESID 94 (A): -1.562 -0.198 -0.651 0.680 1.063 -0.148 RESID 95 (K): -2.449 -0.243 -1.632 1.324 0.857 -0.390 RESID 96 (Q): 0.406 -0.097 0.306 1.362 0.689 -0.044 RESID 97 (I): 1.111 ----- 2.051 4.159 2.716 0.574 RESID 98 (A): -0.132 -0.125 -1.968 1.358 1.281 0.089 RESID 99 (M): -2.002 -0.711 -0.748 1.853 0.392 ----- RESID 100 (G): -4.867 ----- 0.259 0.171 ----- -0.328 RESID 101 (V): -0.211 -0.565 1.257 2.063 -0.135 -0.829 RESID 102 (D): 0.336 -0.388 -0.615 2.768 0.490 -0.038 RESID 103 (G): 6.649 ----- -0.217 0.185 ----- 0.205 RESID 104 (A): -2.591 0.054 -1.788 -0.123 0.208 -0.258 RESID 105 (N): 1.564 0.106 0.685 1.549 1.587 0.497 RESID 106 (E): -0.477 0.399 0.096 1.176 1.783 -0.536 RESID 107 (V): 0.827 ----- 0.222 1.400 1.789 0.478 RESID 108 (Y): 1.720 ----- 0.443 0.552 -0.191 0.855 RESID 109 (N): -2.680 -0.430 0.522 0.515 -1.418 -0.055 RESID 110 (E): -2.054 ----- 0.319 0.577 -1.818 -0.604 RESID 111 (I): -5.218 -1.076 1.619 5.161 -0.068 -1.202 RESID 112 (R): 0.051 ----- 0.276 -1.891 2.856 -0.371 RESID 113 (Q): -1.894 0.496 0.735 1.230 -0.837 0.750 RESID 114 (G): 2.012 ----- -3.409 0.181 ----- -0.460 RESID 115 (Q): -8.373 0.040 ----- -0.433 0.671 -0.348 RESID 116 (P): ----- ----- -0.229 -0.886 1.891 ----- RESID 117 (I): 2.501 0.173 -1.278 0.989 0.407 -0.497 RESID 118 (G): -1.102 ----- -1.287 -2.279 ----- 0.214 RESID 119 (L): -4.311 -0.099 1.708 0.969 1.798 0.468 RESID 120 (G): 1.404 ----- 1.864 0.418 ----- 0.967 RESID 121 (E): 1.926 0.095 -0.043 2.177 1.527 -0.250 RESID 122 (A): -0.717 0.188 0.920 0.939 0.749 -0.232 RESID 123 (S): 0.830 0.246 0.701 -0.362 0.569 0.304 RESID 124 (N): 2.848 -0.043 0.026 1.821 0.530 0.267 RESID 125 (D): -0.019 0.037 -0.202 1.206 -0.036 -0.492 RESID 126 (T): -0.118 -0.149 0.662 0.048 0.933 -0.308 RESID 127 (W): 0.709 0.132 0.851 2.173 0.110 0.349 RESID 128 (I): 2.113 0.271 0.329 1.985 0.541 0.169 RESID 129 (T): 2.435 -0.455 -0.684 0.670 0.766 0.348 RESID 130 (T): -0.909 -0.279 0.613 1.496 0.896 0.365 RESID 131 (K): 2.367 -0.023 0.581 0.537 1.228 0.535 RESID 132 (V): 3.209 -0.314 0.748 2.486 1.292 1.010 RESID 133 (R): -2.323 -0.245 0.512 2.162 1.523 0.743 RESID 134 (S): -3.632 0.009 -0.014 0.986 1.053 -0.211 RESID 135 (Q): -0.547 -0.011 0.647 0.455 1.119 -0.301 RESID 136 (L): -0.358 ----- -0.871 1.827 0.933 0.259 RESID 137 (L): -0.474 0.057 0.368 1.395 1.500 -0.310 RESID 138 (T): -2.227 0.144 -0.573 -0.586 1.285 -0.286 RESID 139 (S): -2.779 0.019 0.013 0.061 1.054 -0.175 RESID 140 (D): 0.287 0.181 0.223 0.598 1.055 -0.073 RESID 141 (L): -1.353 -0.155 0.163 2.234 2.338 0.622 RESID 142 (V): -7.176 0.435 0.467 -0.496 2.203 -0.179 RESID 143 (K): -1.893 ----- -0.158 1.900 -0.257 -0.046 RESID 144 (S): -2.757 ----- 0.137 0.607 0.886 -0.321 RESID 145 (S): -1.548 -0.180 1.431 3.027 2.636 -0.167 RESID 146 (N): 1.088 0.145 0.149 0.674 -0.388 0.464 RESID 147 (V): -0.934 0.012 0.822 1.687 0.503 -0.213 RESID 148 (K): 0.026 -0.105 0.550 1.231 1.940 0.099 RESID 149 (V): -1.247 -0.580 0.444 1.305 1.327 -0.128 RESID 150 (T): -2.232 -0.249 -1.653 1.211 0.109 -0.334 RESID 151 (T): -1.229 0.166 0.462 1.888 -0.142 -1.593 RESID 152 (E): 0.564 ----- ----- -0.074 1.350 0.038 RESID 153 (N): ----- 0.088 1.637 -0.997 0.675 ----- RESID 154 (G): 2.761 ----- -2.774 1.741 ----- 0.887 RESID 155 (E): 0.050 ----- -1.867 0.009 -0.442 -0.377 RESID 156 (V): 1.543 -0.584 -0.958 1.440 1.066 -0.805 RESID 157 (F): -2.010 ----- 1.777 1.163 0.958 0.276 RESID 158 (L): -8.281 ----- -0.694 -0.103 0.112 -1.048 RESID 159 (M): -2.673 -0.329 -0.109 0.151 1.690 ----- RESID 160 (G): 2.118 ----- -0.140 1.520 ----- 0.702 RESID 161 (L): 1.306 0.828 -0.627 1.014 1.203 -0.531 RESID 162 (V): -2.797 0.118 0.710 -0.070 1.997 -0.807 RESID 163 (T): -1.972 0.011 0.034 0.672 0.954 -0.791 RESID 164 (E): 0.627 -0.115 0.037 1.122 1.860 0.137 RESID 165 (R): -1.520 -0.040 0.818 0.863 0.923 0.685 RESID 166 (E): 1.288 -0.235 -1.090 0.186 2.905 -0.704 RESID 167 (A): -2.302 -0.763 0.803 0.010 2.429 -0.084 RESID 168 (K): -2.710 -0.069 0.113 0.849 1.058 -0.786 RESID 169 (A): -0.419 0.155 0.451 0.735 1.590 -0.620 RESID 170 (A): -2.804 -0.021 -0.643 0.889 0.696 0.361 RESID 171 (A): -2.506 -0.102 -0.019 1.355 0.848 -0.213 RESID 172 (D): -1.300 -0.157 0.808 0.974 1.298 -0.084 RESID 173 (I): 0.356 -0.241 0.851 3.490 3.123 -0.078 RESID 174 (A): -2.315 -0.100 -1.201 1.031 1.896 -0.036 RESID 175 (S): -4.351 ----- -0.670 0.898 0.525 0.215 RESID 176 (R): -2.298 0.140 -0.449 -0.060 0.870 -0.568 RESID 177 (V): -0.309 -0.144 1.041 1.490 0.460 -1.175 RESID 178 (S): -0.197 -0.306 0.155 1.847 1.133 0.024 RESID 179 (G): 0.992 ----- 0.326 0.684 ----- 0.520 RESID 180 (V): -2.693 ----- 1.827 1.395 1.645 -0.056 RESID 181 (K): 0.271 -0.082 ----- 0.183 1.799 0.914 RESID 182 (R): -1.304 ----- -1.313 0.593 -0.612 -0.606 RESID 183 (V): -0.846 -0.412 -0.002 1.377 -0.491 0.077 RESID 184 (T): 1.717 ----- 0.477 0.309 0.682 0.037 RESID 185 (T): -4.699 0.079 0.040 0.728 1.665 0.388 RESID 186 (A): -0.563 0.441 0.120 -0.058 -0.443 0.666 RESID 187 (F): -5.186 0.449 0.631 1.261 3.072 0.365 RESID 188 (T): 1.506 -0.154 -0.409 1.470 0.363 0.959 RESID 189 (F): -1.726 -0.009 1.053 3.051 0.779 0.125 RESID 190 (I): -2.114 -0.074 0.260 1.054 1.353 -0.471 RESID 191 (K): -1.382 0.282 -0.137 -0.331 2.118 0.014 RESID 192 (G): -2.150 ----- 0.682 1.101 ----- 0.072 RESID 193 (G): 1.167 ----- 1.428 1.457 ----- 0.826 RESID 194 (L): -2.962 -0.281 0.912 1.268 1.144 -0.213 RESID 195 (E): -5.477 -0.348 1.058 1.371 0.438 -0.010 DATA CS_STAT_INFO N RMS: 2.531 ppm Count: 171 Average Difference: 0.608 +/- 2.465 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 172 Average Difference: 0.035 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 0.942 ppm Count: 170 Average Difference: -0.145 +/- 0.934 ppm DATA CS_STAT_INFO CA RMS: 1.537 ppm Count: 175 Average Difference: -1.065 +/- 1.111 ppm DATA CS_STAT_INFO CB RMS: 1.398 ppm Count: 159 Average Difference: -1.014 +/- 0.965 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 169 Average Difference: -0.009 +/- 0.491 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 21 (A): N 127.789 127.789 132.029 -4.240 RESID 21 (A): HA 4.324 4.324 4.686 -0.362 RESID 21 (A): C 177.168 177.168 175.968 1.200 RESID 21 (A): CA 53.291 53.291 51.475 1.816 RESID 21 (A): CB 20.155 20.155 17.650 2.505 RESID 21 (A): H 8.335 8.335 8.596 -0.261 RESID 22 (A): N 123.346 123.346 123.638 -0.292 RESID 22 (A): HA 4.288 4.288 4.568 -0.280 RESID 22 (A): C 177.313 177.313 176.763 0.550 RESID 22 (A): CA 53.111 53.111 52.335 0.776 RESID 22 (A): CB 20.474 20.474 20.046 0.429 RESID 22 (A): H 8.067 8.067 7.597 0.470 RESID 23 (A): N 123.325 123.325 128.864 -5.539 RESID 23 (A): HA 4.290 4.290 4.673 -0.383 RESID 23 (A): C 177.255 177.255 177.395 -0.140 RESID 23 (A): CA 53.157 53.157 51.733 1.424 RESID 23 (A): CB 20.565 20.565 19.258 1.307 RESID 23 (A): H 8.222 8.222 8.627 -0.405 RESID 24 (V): N 119.719 119.719 122.001 -2.282 RESID 24 (V): HA 3.979 3.979 4.057 -0.078 RESID 24 (V): C 175.486 175.486 174.757 0.729 RESID 24 (V): CA 63.610 63.610 62.028 1.582 RESID 24 (V): CB 33.682 33.682 29.945 3.737 RESID 24 (V): H 8.024 8.024 8.128 -0.104 RESID 25 (V): N 124.681 124.681 125.885 -1.204 RESID 25 (V): HA 4.105 4.105 4.027 0.078 RESID 25 (V): C 176.474 176.474 175.481 0.993 RESID 25 (V): CA 62.955 62.955 61.484 1.471 RESID 25 (V): CB 33.800 33.800 29.131 4.669 RESID 25 (V): H 8.163 8.163 7.991 0.172 RESID 26 (G): N 114.084 114.084 113.675 0.409 RESID 26 (G): C 173.504 173.504 172.846 0.658 RESID 26 (G): CA 45.708 45.708 44.006 1.702 RESID 26 (G): H 8.708 8.708 7.417 1.291 RESID 27 (T): N 112.911 112.911 115.836 -2.925 RESID 27 (T): HA 4.278 4.278 4.325 -0.047 RESID 27 (T): C 174.608 174.608 173.605 1.003 RESID 27 (T): CA 62.387 62.387 61.026 1.361 RESID 27 (T): CB 71.565 71.565 69.235 2.330 RESID 27 (T): H 8.144 8.144 8.192 -0.048 RESID 28 (A): N 126.827 126.827 128.669 -1.842 RESID 28 (A): HA 4.361 4.361 4.390 -0.029 RESID 28 (A): C 177.378 177.378 176.099 1.279 RESID 28 (A): CA 53.301 53.301 52.048 1.253 RESID 28 (A): CB 20.067 20.067 19.427 0.640 RESID 28 (A): H 8.565 8.565 8.584 -0.019 RESID 29 (A): N 124.929 124.929 121.722 3.207 RESID 29 (A): HA 4.358 4.358 4.433 -0.075 RESID 29 (A): C 177.686 177.686 176.684 1.002 RESID 29 (A): CA 53.347 53.347 52.184 1.163 RESID 29 (A): CB 20.121 20.121 18.647 1.474 RESID 29 (A): H 8.561 8.561 7.788 0.773 RESID 30 (V): N 119.449 119.449 120.392 -0.943 RESID 30 (V): HA 4.031 4.031 4.222 -0.191 RESID 30 (V): C 176.732 176.732 177.327 -0.595 RESID 30 (V): CA 63.739 63.739 61.631 2.108 RESID 30 (V): CB 33.525 33.525 31.816 1.710 RESID 30 (V): H 8.199 8.199 8.087 0.112 RESID 31 (G): N 113.570 113.570 109.382 4.188 RESID 31 (G): C 173.927 173.927 174.133 -0.206 RESID 31 (G): CA 45.737 45.737 44.703 1.034 RESID 31 (G): H 8.408 8.408 7.999 0.409 RESID 32 (T): N 115.558 115.558 114.537 1.021 RESID 32 (T): HA 4.390 4.390 4.413 -0.023 RESID 32 (T): C 174.286 174.286 174.872 -0.586 RESID 32 (T): CA 62.866 62.866 61.468 1.398 RESID 32 (T): CB 71.394 71.394 69.907 1.487 RESID 32 (T): H 8.159 8.159 8.095 0.064 RESID 33 (K): N 125.475 125.475 127.398 -1.923 RESID 33 (K): HA 4.385 4.385 4.348 0.037 RESID 33 (K): C 176.047 176.047 175.807 0.240 RESID 33 (K): CA 57.307 57.307 56.202 1.105 RESID 33 (K): CB 34.152 34.152 30.808 3.344 RESID 33 (K): H 8.566 8.566 8.650 -0.084 RESID 34 (A): N 125.792 125.792 124.008 1.784 RESID 34 (A): HA 4.292 4.292 4.558 -0.266 RESID 34 (A): C 177.258 177.258 177.988 -0.730 RESID 34 (A): CA 53.174 53.174 51.453 1.721 RESID 34 (A): CB 20.591 20.591 20.438 0.153 RESID 34 (A): H 8.192 8.192 7.964 0.228 RESID 35 (A): N 123.435 123.435 125.919 -2.484 RESID 35 (A): HA 4.361 4.361 4.421 -0.060 RESID 35 (A): C 177.752 177.752 176.704 1.048 RESID 35 (A): CA 53.530 53.530 51.827 1.703 RESID 35 (A): CB 20.117 20.117 17.821 2.296 RESID 35 (A): H 8.331 8.331 8.511 -0.180 RESID 36 (T): N 113.087 113.087 113.532 -0.445 RESID 36 (T): HA 4.276 4.276 4.525 -0.249 RESID 36 (T): C 174.021 174.021 173.321 0.700 RESID 36 (T): CA 62.599 62.599 60.946 1.653 RESID 36 (T): CB 70.801 70.801 69.168 1.633 RESID 36 (T): H 8.011 8.011 7.582 0.429 RESID 37 (D): N 124.568 124.568 122.166 2.402 RESID 37 (D): HA 4.897 4.897 4.962 -0.065 RESID 37 (D): CA 52.826 52.826 50.901 1.925 RESID 37 (D): CB 42.509 42.509 41.506 1.003 RESID 37 (D): H 8.385 8.385 7.868 0.517 RESID 38 (P): HA 4.406 4.406 4.525 -0.119 RESID 38 (P): C 177.563 177.563 177.168 0.395 RESID 38 (P): CA 64.966 64.966 63.061 1.905 RESID 38 (P): CB 33.137 33.137 30.722 2.415 RESID 39 (R): N 118.650 118.650 120.570 -1.920 RESID 39 (R): HA 4.253 4.253 4.168 0.085 RESID 39 (R): C 177.031 177.031 177.034 -0.003 RESID 39 (R): CA 57.624 57.624 58.245 -0.621 RESID 39 (R): CB 31.158 31.158 29.577 1.581 RESID 39 (R): H 8.447 8.447 8.049 0.398 RESID 40 (S): N 115.525 115.525 114.389 1.136 RESID 40 (S): HA 4.449 4.449 4.370 0.079 RESID 40 (S): C 174.646 174.646 174.154 0.492 RESID 40 (S): CA 59.384 59.384 59.227 0.157 RESID 40 (S): CB 64.705 64.705 63.811 0.894 RESID 40 (S): H 8.069 8.069 7.870 0.199 RESID 41 (V): N 121.035 121.035 120.525 0.510 RESID 41 (V): HA 4.135 4.135 4.007 0.128 RESID 41 (V): C 176.664 176.664 176.684 -0.020 RESID 41 (V): CA 63.497 63.497 62.868 0.629 RESID 41 (V): CB 33.529 33.529 30.602 2.928 RESID 41 (V): H 7.945 7.945 7.585 0.360 RESID 42 (G): N 111.918 111.918 113.558 -1.640 RESID 42 (G): C 174.263 174.263 174.108 0.155 RESID 42 (G): CA 46.257 46.257 45.389 0.868 RESID 42 (G): H 8.417 8.417 8.168 0.249 RESID 43 (T): N 114.612 114.612 117.989 -3.377 RESID 43 (T): HA 4.276 4.276 4.369 -0.093 RESID 43 (T): C 174.296 174.296 173.895 0.401 RESID 43 (T): CA 62.747 62.747 62.323 0.424 RESID 43 (T): CB 70.787 70.787 68.705 2.082 RESID 43 (T): H 8.022 8.022 8.005 0.017 RESID 44 (Q): N 123.904 123.904 126.460 -2.556 RESID 44 (Q): HA 4.363 4.363 4.691 -0.328 RESID 44 (Q): C 175.572 175.572 174.824 0.748 RESID 44 (Q): CA 56.331 56.331 54.973 1.358 RESID 44 (Q): CB 30.324 30.324 30.235 0.089 RESID 44 (Q): H 8.449 8.449 8.718 -0.269 RESID 45 (V): N 123.584 123.584 119.309 4.275 RESID 45 (V): HA 4.157 4.157 4.406 -0.249 RESID 45 (V): C 175.015 175.015 175.076 -0.061 RESID 45 (V): CA 62.374 62.374 60.995 1.379 RESID 45 (V): CB 34.335 34.335 33.348 0.987 RESID 45 (V): H 8.436 8.436 8.275 0.161 RESID 46 (D): N 125.417 125.417 124.515 0.902 RESID 46 (D): HA 4.472 4.472 4.692 -0.220 RESID 46 (D): C 175.617 175.617 176.189 -0.572 RESID 46 (D): CA 55.283 55.283 53.802 1.481 RESID 46 (D): CB 42.855 42.855 42.719 0.136 RESID 46 (D): H 8.319 8.319 8.555 -0.236 RESID 47 (D): N 122.000 122.000 128.160 -6.160 RESID 47 (D): HA 4.237 4.237 4.385 -0.148 RESID 47 (D): C 177.746 177.746 178.219 -0.473 RESID 47 (D): CA 58.855 58.855 56.908 1.947 RESID 47 (D): CB 41.971 41.971 40.885 1.086 RESID 47 (D): H 8.461 8.461 8.885 -0.424 RESID 48 (G): N 106.617 106.617 107.549 -0.932 RESID 48 (G): C 176.805 176.805 176.216 0.589 RESID 48 (G): CA 48.034 48.034 47.287 0.747 RESID 48 (G): H 8.474 8.474 8.274 0.200 RESID 49 (T): N 119.992 119.992 119.851 0.141 RESID 49 (T): HA 3.901 3.901 4.042 -0.141 RESID 49 (T): C 176.215 176.215 176.565 -0.350 RESID 49 (T): CA 67.179 67.179 66.623 0.557 RESID 49 (T): CB 68.770 68.770 68.591 0.179 RESID 49 (T): H 7.923 7.923 8.443 -0.520 RESID 50 (L): N 123.588 123.588 122.272 1.316 RESID 50 (L): HA 3.935 3.935 3.980 -0.045 RESID 50 (L): C 178.218 178.218 178.603 -0.385 RESID 50 (L): CA 59.300 59.300 58.718 0.582 RESID 50 (L): CB 41.767 41.767 41.745 0.022 RESID 50 (L): H 8.344 8.344 8.437 -0.093 RESID 51 (E): N 117.872 117.872 119.411 -1.539 RESID 51 (E): HA 3.559 3.559 3.834 -0.275 RESID 51 (E): C 178.893 178.893 178.998 -0.105 RESID 51 (E): CA 61.399 61.399 59.942 1.457 RESID 51 (E): CB 29.881 29.881 29.779 0.103 RESID 51 (E): H 8.308 8.308 8.208 0.100 RESID 52 (V): N 119.174 119.174 118.953 0.221 RESID 52 (V): HA 3.750 3.750 3.630 0.120 RESID 52 (V): C 179.479 179.479 178.125 1.354 RESID 52 (V): CA 67.576 67.576 67.235 0.341 RESID 52 (V): CB 32.675 32.675 31.518 1.157 RESID 52 (V): H 7.759 7.759 8.440 -0.681 RESID 53 (R): N 121.213 121.213 120.150 1.063 RESID 53 (R): HA 4.084 4.084 4.053 0.031 RESID 53 (R): C 180.414 180.414 178.743 1.671 RESID 53 (R): CA 60.850 60.850 59.511 1.339 RESID 53 (R): CB 32.440 32.440 29.535 2.905 RESID 53 (R): H 8.619 8.619 8.192 0.427 RESID 54 (V): N 120.336 120.336 116.259 4.077 RESID 54 (V): HA 3.720 3.720 3.919 -0.199 RESID 54 (V): C 177.448 177.448 177.474 -0.026 RESID 54 (V): CA 67.747 67.747 65.333 2.414 RESID 54 (V): CB 32.504 32.504 31.533 0.971 RESID 54 (V): H 8.789 8.789 7.943 0.846 RESID 55 (N): N 118.616 118.616 120.075 -1.459 RESID 55 (N): HA 4.343 4.343 4.408 -0.065 RESID 55 (N): C 178.677 178.677 177.532 1.145 RESID 55 (N): CA 58.322 58.322 56.595 1.727 RESID 55 (N): CB 39.679 39.679 38.474 1.205 RESID 55 (N): H 8.691 8.691 8.590 0.101 RESID 56 (S): N 115.419 115.419 116.624 -1.205 RESID 56 (S): HA 4.159 4.159 4.178 -0.019 RESID 56 (S): C 176.564 176.564 176.425 0.139 RESID 56 (S): CA 62.591 62.591 62.134 0.457 RESID 56 (S): CB 63.682 63.682 63.056 0.626 RESID 56 (S): H 8.744 8.744 8.526 0.218 RESID 57 (A): N 124.318 124.318 124.096 0.222 RESID 57 (A): HA 4.107 4.107 4.129 -0.022 RESID 57 (A): C 180.741 180.741 179.307 1.434 RESID 57 (A): CA 56.307 56.307 54.716 1.591 RESID 57 (A): CB 19.296 19.296 18.400 0.896 RESID 57 (A): H 7.638 7.638 7.783 -0.145 RESID 58 (L): N 118.543 118.543 118.442 0.101 RESID 58 (L): HA 3.974 3.974 3.948 0.026 RESID 58 (L): C 178.656 178.656 177.899 0.757 RESID 58 (L): CA 59.108 59.108 57.982 1.126 RESID 58 (L): CB 42.838 42.838 42.314 0.524 RESID 58 (L): H 8.392 8.392 7.871 0.521 RESID 59 (S): N 110.851 110.851 111.124 -0.273 RESID 59 (S): HA 4.122 4.122 4.275 -0.153 RESID 59 (S): C 174.223 174.223 175.530 -1.307 RESID 59 (S): CA 61.658 61.658 60.359 1.299 RESID 59 (S): CB 64.420 64.420 63.190 1.230 RESID 59 (S): H 7.832 7.832 7.839 -0.007 RESID 60 (K): N 118.073 118.073 120.472 -2.399 RESID 60 (K): HA 4.157 4.157 4.248 -0.091 RESID 60 (K): C 176.340 176.340 176.984 -0.644 RESID 60 (K): CA 57.565 57.565 57.981 -0.416 RESID 60 (K): CB 33.415 33.415 32.718 0.697 RESID 60 (K): H 7.073 7.073 7.153 -0.080 RESID 61 (D): N 121.471 121.471 121.059 0.412 RESID 61 (D): HA 4.697 4.697 4.771 -0.074 RESID 61 (D): C 174.671 174.671 175.845 -1.174 RESID 61 (D): CA 54.534 54.534 53.474 1.060 RESID 61 (D): CB 43.767 43.767 40.962 2.804 RESID 61 (D): H 7.517 7.517 7.684 -0.167 RESID 62 (E): N 125.751 125.751 127.009 -1.258 RESID 62 (E): HA 3.910 3.910 3.858 0.052 RESID 62 (E): C 178.138 178.138 177.590 0.548 RESID 62 (E): CA 60.448 60.448 60.228 0.220 RESID 62 (E): CB 30.782 30.782 29.955 0.827 RESID 62 (E): H 8.682 8.682 8.526 0.156 RESID 63 (Q): N 117.838 117.838 117.615 0.223 RESID 63 (Q): HA 4.121 4.121 4.092 0.029 RESID 63 (Q): C 178.380 178.380 178.136 0.244 RESID 63 (Q): CA 60.271 60.271 58.564 1.707 RESID 63 (Q): CB 29.815 29.815 27.465 2.350 RESID 63 (Q): H 8.064 8.064 8.649 -0.585 RESID 64 (I): N 121.112 121.112 120.152 0.960 RESID 64 (I): HA 3.428 3.428 3.799 -0.371 RESID 64 (I): C 177.601 177.601 177.373 0.228 RESID 64 (I): CA 67.211 67.211 64.431 2.780 RESID 64 (I): CB 38.348 38.348 37.904 0.444 RESID 64 (I): H 8.421 8.421 7.404 1.017 RESID 65 (K): N 116.289 116.289 115.967 0.322 RESID 65 (K): HA 4.088 4.088 4.510 -0.422 RESID 65 (K): C 178.269 178.269 177.135 1.134 RESID 65 (K): CA 59.040 59.040 57.334 1.706 RESID 65 (K): CB 33.345 33.345 32.355 0.990 RESID 65 (K): H 8.016 8.016 7.684 0.332 RESID 66 (K): N 115.520 115.520 121.280 -5.760 RESID 66 (K): HA 4.324 4.324 4.250 0.074 RESID 66 (K): C 178.543 178.543 177.532 1.011 RESID 66 (K): CA 59.184 59.184 58.658 0.525 RESID 66 (K): CB 35.252 35.252 33.387 1.865 RESID 66 (K): H 7.764 7.764 7.929 -0.165 RESID 67 (E): N 115.048 115.048 115.035 0.013 RESID 67 (E): HA 4.459 4.459 4.503 -0.044 RESID 67 (E): C 175.334 175.334 175.059 0.275 RESID 67 (E): CA 58.002 58.002 55.962 2.040 RESID 67 (E): CB 33.301 33.301 31.919 1.382 RESID 67 (E): H 8.331 8.331 7.858 0.473 RESID 68 (A): N 119.016 119.016 122.080 -3.064 RESID 68 (A): HA 5.003 5.003 4.617 0.386 RESID 68 (A): C 174.999 174.999 175.492 -0.493 RESID 68 (A): CA 50.847 50.847 50.633 0.214 RESID 68 (A): CB 23.074 23.074 22.303 0.771 RESID 68 (A): H 7.870 7.870 7.263 0.607 RESID 69 (R): N 122.196 122.196 120.446 1.750 RESID 69 (R): HA 4.382 4.382 4.820 -0.438 RESID 69 (R): C 173.247 173.247 173.972 -0.725 RESID 69 (R): CA 56.591 56.591 55.342 1.249 RESID 69 (R): CB 33.540 33.540 33.339 0.201 RESID 69 (R): H 8.562 8.562 8.670 -0.108 RESID 70 (I): N 125.388 125.388 124.764 0.624 RESID 70 (I): HA 4.855 4.855 4.497 0.358 RESID 70 (I): C 174.775 174.775 174.832 -0.057 RESID 70 (I): CA 60.378 60.378 60.122 0.256 RESID 70 (I): CB 41.422 41.422 40.209 1.213 RESID 70 (I): H 8.211 8.211 8.380 -0.169 RESID 71 (N): N 126.356 126.356 124.010 2.346 RESID 71 (N): HA 5.169 5.169 4.987 0.182 RESID 71 (N): C 172.962 172.962 173.787 -0.825 RESID 71 (N): CA 52.569 52.569 51.350 1.219 RESID 71 (N): CB 42.743 42.743 41.356 1.387 RESID 71 (N): H 9.211 9.211 8.881 0.330 RESID 72 (V): N 119.007 119.007 123.831 -4.824 RESID 72 (V): HA 4.887 4.887 4.258 0.629 RESID 72 (V): C 175.226 175.226 175.209 0.017 RESID 72 (V): CA 61.602 61.602 61.745 -0.143 RESID 72 (V): CB 36.098 36.098 33.159 2.939 RESID 72 (V): H 8.300 8.300 8.516 -0.216 RESID 73 (T): N 123.404 123.404 123.269 0.135 RESID 73 (T): HA 4.684 4.684 4.695 -0.011 RESID 73 (T): C 171.621 171.621 172.493 -0.872 RESID 73 (T): CA 62.043 62.043 61.758 0.285 RESID 73 (T): CB 72.668 72.668 71.382 1.286 RESID 73 (T): H 8.601 8.601 8.560 0.041 RESID 74 (A): N 129.797 129.797 129.339 0.458 RESID 74 (A): HA 5.725 5.725 5.213 0.512 RESID 74 (A): C 176.399 176.399 175.776 0.623 RESID 74 (A): CA 50.702 50.702 50.359 0.343 RESID 74 (A): CB 24.470 24.470 21.570 2.900 RESID 74 (A): H 10.017 10.017 9.432 0.585 RESID 75 (Y): N 119.098 119.098 121.376 -2.278 RESID 75 (Y): HA 4.612 4.612 4.989 -0.377 RESID 75 (Y): C 174.901 174.901 174.532 0.369 RESID 75 (Y): CA 59.532 59.532 57.115 2.417 RESID 75 (Y): CB 41.521 41.521 41.385 0.136 RESID 75 (Y): H 8.929 8.929 9.006 -0.077 RESID 76 (Q): N 130.882 130.882 125.191 5.691 RESID 76 (Q): HA 3.727 3.727 3.974 -0.247 RESID 76 (Q): C 176.768 176.768 175.912 0.856 RESID 76 (Q): CA 57.026 57.026 57.085 -0.059 RESID 76 (Q): CB 27.602 27.602 27.293 0.309 RESID 76 (Q): H 10.082 10.082 9.497 0.585 RESID 77 (G): N 106.396 106.396 104.607 1.789 RESID 77 (G): C 173.173 173.173 173.262 -0.089 RESID 77 (G): CA 46.664 46.664 45.454 1.210 RESID 77 (G): H 9.218 9.218 9.034 0.184 RESID 78 (K): N 121.088 121.088 120.371 0.717 RESID 78 (K): HA 4.891 4.891 5.039 -0.148 RESID 78 (K): C 175.585 175.585 175.140 0.445 RESID 78 (K): CA 56.458 56.458 53.945 2.513 RESID 78 (K): CB 33.459 33.459 34.385 -0.926 RESID 78 (K): H 7.964 7.964 7.391 0.573 RESID 79 (V): N 122.912 122.912 118.835 4.077 RESID 79 (V): HA 4.309 4.309 4.727 -0.418 RESID 79 (V): C 172.662 172.662 174.534 -1.872 RESID 79 (V): CA 62.667 62.667 61.545 1.122 RESID 79 (V): CB 35.267 35.267 34.472 0.795 RESID 79 (V): H 8.898 8.898 8.883 0.015 RESID 80 (L): N 131.036 131.036 127.982 3.054 RESID 80 (L): HA 4.937 4.937 5.499 -0.562 RESID 80 (L): C 174.406 174.406 174.511 -0.105 RESID 80 (L): CA 54.962 54.962 53.180 1.782 RESID 80 (L): CB 45.283 45.283 44.209 1.074 RESID 80 (L): H 9.508 9.508 9.236 0.272 RESID 81 (L): N 124.583 124.583 127.837 -3.254 RESID 81 (L): HA 4.888 4.888 5.512 -0.624 RESID 81 (L): C 174.480 174.480 175.708 -1.228 RESID 81 (L): CA 53.850 53.850 53.538 0.311 RESID 81 (L): CB 44.127 44.127 44.326 -0.199 RESID 81 (L): H 8.364 8.364 9.359 -0.995 RESID 82 (V): N 113.407 113.407 114.958 -1.551 RESID 82 (V): HA 4.131 4.131 5.577 -1.446 RESID 82 (V): C 173.952 173.952 175.369 -1.417 RESID 82 (V): CA 58.973 58.973 58.880 0.092 RESID 82 (V): CB 35.546 35.546 35.460 0.086 RESID 82 (V): H 8.180 8.180 8.459 -0.279 RESID 83 (G): N 107.677 107.677 109.931 -2.254 RESID 83 (G): C 174.886 174.886 171.687 3.199 RESID 83 (G): CA 44.504 44.504 46.158 -1.654 RESID 83 (G): H 9.662 9.662 8.581 1.081 RESID 84 (Q): N 123.584 123.584 117.240 6.344 RESID 84 (Q): C 174.350 174.350 173.575 0.775 RESID 84 (Q): CA 56.850 56.850 54.482 2.368 RESID 84 (Q): CB 33.853 33.853 33.099 0.754 RESID 84 (Q): H 9.057 9.057 8.891 0.166 RESID 85 (S): N 114.430 114.430 118.568 -4.138 RESID 85 (S): CA 62.782 62.782 55.131 7.651 RESID 85 (S): CB 67.222 67.222 65.254 1.968 RESID 85 (S): H 8.366 8.366 8.545 -0.179 RESID 86 (P): HA 4.354 4.354 4.338 0.016 RESID 86 (P): C 175.810 175.810 176.134 -0.324 RESID 86 (P): CA 65.003 65.003 64.287 0.716 RESID 86 (P): CB 33.354 33.354 32.065 1.289 RESID 87 (N): N 112.562 112.562 115.380 -2.818 RESID 87 (N): HA 4.898 4.898 4.780 0.118 RESID 87 (N): C 175.699 175.699 175.839 -0.140 RESID 87 (N): CA 53.244 53.244 51.124 2.120 RESID 87 (N): CB 42.290 42.290 40.146 2.144 RESID 87 (N): H 7.400 7.400 8.014 -0.614 RESID 88 (A): N 127.024 127.024 128.267 -1.243 RESID 88 (A): HA 4.042 4.042 4.128 -0.086 RESID 88 (A): C 179.540 179.540 178.823 0.717 RESID 88 (A): CA 55.607 55.607 54.771 0.836 RESID 88 (A): CB 19.528 19.528 19.067 0.461 RESID 88 (A): H 9.111 9.111 8.859 0.252 RESID 89 (E): N 120.709 120.709 118.927 1.782 RESID 89 (E): HA 4.060 4.060 4.040 0.020 RESID 89 (E): C 179.667 179.667 178.679 0.988 RESID 89 (E): CA 60.707 60.707 59.253 1.454 RESID 89 (E): CB 29.721 29.721 29.076 0.645 RESID 89 (E): H 8.527 8.527 8.322 0.205 RESID 90 (L): N 119.223 119.223 119.723 -0.500 RESID 90 (L): HA 3.940 3.940 4.009 -0.069 RESID 90 (L): C 178.643 178.643 179.165 -0.522 RESID 90 (L): CA 58.650 58.650 57.698 0.952 RESID 90 (L): CB 41.765 41.765 41.775 -0.010 RESID 90 (L): H 7.949 7.949 7.411 0.538 RESID 91 (S): N 112.668 112.668 114.577 -1.909 RESID 91 (S): HA 3.942 3.942 4.160 -0.218 RESID 91 (S): C 175.678 175.678 176.177 -0.499 RESID 91 (S): CA 61.372 61.372 61.626 -0.254 RESID 91 (S): CB 63.564 63.564 62.619 0.945 RESID 91 (S): H 6.922 6.922 7.567 -0.645 RESID 92 (A): N 122.203 122.203 124.952 -2.749 RESID 92 (A): HA 3.862 3.862 4.092 -0.230 RESID 92 (A): C 180.831 180.831 178.931 1.900 RESID 92 (A): CA 56.045 56.045 55.005 1.040 RESID 92 (A): CB 18.894 18.894 18.208 0.686 RESID 92 (A): H 7.787 7.787 8.196 -0.409 RESID 93 (R): N 120.613 120.613 119.012 1.601 RESID 93 (R): HA 4.026 4.026 4.178 -0.152 RESID 93 (R): C 177.924 177.924 178.030 -0.106 RESID 93 (R): CA 60.429 60.429 59.196 1.234 RESID 93 (R): CB 31.583 31.583 30.112 1.471 RESID 93 (R): H 8.112 8.112 8.401 -0.289 RESID 94 (A): N 121.200 121.200 122.843 -1.643 RESID 94 (A): HA 3.754 3.754 3.972 -0.218 RESID 94 (A): C 178.440 178.440 179.306 -0.866 RESID 94 (A): CA 56.029 56.029 55.230 0.799 RESID 94 (A): CB 19.176 19.176 18.127 1.049 RESID 94 (A): H 8.101 8.101 7.973 0.128 RESID 95 (K): N 116.685 116.685 119.279 -2.594 RESID 95 (K): HA 3.641 3.641 3.941 -0.300 RESID 95 (K): C 177.153 177.153 178.894 -1.741 RESID 95 (K): CA 61.094 61.094 59.563 1.531 RESID 95 (K): CB 33.135 33.135 32.556 0.579 RESID 95 (K): H 7.599 7.599 7.982 -0.383 RESID 96 (Q): N 118.337 118.337 117.954 0.383 RESID 96 (Q): HA 3.946 3.946 4.043 -0.097 RESID 96 (Q): C 179.334 179.334 178.851 0.483 RESID 96 (Q): CA 59.940 59.940 58.498 1.442 RESID 96 (Q): CB 29.294 29.294 28.456 0.838 RESID 96 (Q): H 7.754 7.754 7.964 -0.210 RESID 97 (I): N 120.633 120.633 119.281 1.352 RESID 97 (I): C 179.622 179.622 177.928 1.694 RESID 97 (I): CA 66.266 66.266 62.078 4.188 RESID 97 (I): CB 39.275 39.275 36.766 2.509 RESID 97 (I): H 8.566 8.566 8.113 0.453 RESID 98 (A): N 122.084 122.084 122.639 -0.555 RESID 98 (A): HA 3.883 3.883 4.077 -0.194 RESID 98 (A): C 177.663 177.663 179.405 -1.742 RESID 98 (A): CA 56.537 56.537 54.643 1.894 RESID 98 (A): CB 20.412 20.412 19.221 1.191 RESID 98 (A): H 8.268 8.268 8.118 0.150 RESID 99 (M): N 112.053 112.053 113.667 -1.614 RESID 99 (M): HA 3.886 3.886 4.583 -0.697 RESID 99 (M): C 177.095 177.095 177.926 -0.831 RESID 99 (M): CA 58.750 58.750 55.713 3.037 RESID 99 (M): CB 34.591 34.591 33.220 1.371 RESID 100 (G): N 104.372 104.372 110.620 -6.248 RESID 100 (G): C 174.134 174.134 174.339 -0.205 RESID 100 (G): CA 45.739 45.739 46.186 -0.447 RESID 100 (G): H 7.509 7.509 7.886 -0.377 RESID 101 (V): N 122.787 122.787 122.783 0.004 RESID 101 (V): HA 3.795 3.795 4.377 -0.582 RESID 101 (V): C 175.927 175.927 174.701 1.226 RESID 101 (V): CA 63.507 63.507 61.696 1.811 RESID 101 (V): CB 32.522 32.522 32.575 -0.053 RESID 101 (V): H 7.289 7.289 8.108 -0.819 RESID 102 (D): N 129.235 129.235 128.590 0.645 RESID 102 (D): HA 4.265 4.265 4.654 -0.389 RESID 102 (D): C 175.482 175.482 175.734 -0.252 RESID 102 (D): CA 57.152 57.152 54.648 2.504 RESID 102 (D): CB 41.565 41.565 41.124 0.441 RESID 102 (D): H 8.546 8.546 8.492 0.054 RESID 103 (G): N 113.812 113.812 106.870 6.942 RESID 103 (G): C 173.605 173.605 173.477 0.128 RESID 103 (G): CA 45.623 45.623 45.353 0.270 RESID 103 (G): H 8.500 8.500 8.243 0.257 RESID 104 (A): N 122.115 122.115 122.952 -0.837 RESID 104 (A): HA 4.270 4.270 4.123 0.147 RESID 104 (A): C 175.845 175.845 177.170 -1.325 RESID 104 (A): CA 52.204 52.204 51.921 0.283 RESID 104 (A): CB 19.199 19.199 19.244 -0.045 RESID 104 (A): H 7.714 7.714 7.758 -0.044 RESID 105 (N): N 123.360 123.360 123.155 0.205 RESID 105 (N): HA 4.791 4.791 4.630 0.161 RESID 105 (N): C 176.087 176.087 175.503 0.584 RESID 105 (N): CA 55.426 55.426 54.692 0.734 RESID 105 (N): CB 40.684 40.684 39.496 1.188 RESID 105 (N): H 9.144 9.144 8.714 0.430 RESID 106 (E): N 118.819 118.819 115.771 3.048 RESID 106 (E): HA 4.877 4.877 4.556 0.321 RESID 106 (E): C 174.076 174.076 173.985 0.091 RESID 106 (E): CA 56.775 56.775 55.577 1.198 RESID 106 (E): CB 34.853 34.853 34.185 0.668 RESID 106 (E): H 7.725 7.725 7.877 -0.152 RESID 107 (V): N 122.777 122.777 116.815 5.962 RESID 107 (V): C 174.360 174.360 174.342 0.018 RESID 107 (V): CA 61.740 61.740 61.150 0.590 RESID 107 (V): CB 35.769 35.769 33.312 2.457 RESID 107 (V): H 8.681 8.681 8.175 0.506 RESID 108 (Y): N 128.545 128.545 126.966 1.579 RESID 108 (Y): C 174.442 174.442 173.983 0.459 RESID 108 (Y): CA 57.327 57.327 57.046 0.281 RESID 108 (Y): CB 40.611 40.611 41.082 -0.471 RESID 108 (Y): H 9.594 9.594 9.157 0.437 RESID 109 (N): N 121.787 121.787 123.413 -1.626 RESID 109 (N): HA 4.892 4.892 5.458 -0.566 RESID 109 (N): C 174.608 174.608 174.377 0.231 RESID 109 (N): CA 52.984 52.984 52.395 0.589 RESID 109 (N): CB 39.208 39.208 40.354 -1.146 RESID 109 (N): H 8.899 8.899 8.894 0.005 RESID 110 (E): N 126.212 126.212 127.511 -1.299 RESID 110 (E): C 174.859 174.859 174.890 -0.031 RESID 110 (E): CA 54.985 54.985 55.002 -0.017 RESID 110 (E): CB 30.059 30.059 32.118 -2.059 RESID 110 (E): H 8.586 8.586 9.087 -0.501 RESID 111 (I): N 120.638 120.638 124.686 -4.048 RESID 111 (I): HA 3.385 3.385 4.812 -1.427 RESID 111 (I): C 177.395 177.395 176.929 0.466 RESID 111 (I): CA 64.041 64.041 58.747 5.294 RESID 111 (I): CB 38.786 38.786 39.206 -0.420 RESID 111 (I): H 7.510 7.510 8.703 -1.193 RESID 112 (R): N 128.288 128.288 127.562 0.726 RESID 112 (R): C 175.255 175.255 175.076 0.179 RESID 112 (R): CA 53.742 53.742 54.467 -0.725 RESID 112 (R): CB 31.351 31.351 27.904 3.447 RESID 112 (R): H 8.382 8.382 8.627 -0.245 RESID 113 (Q): N 121.245 121.245 119.997 1.248 RESID 113 (Q): HA 4.960 4.960 4.495 0.465 RESID 113 (Q): C 176.722 176.722 175.059 1.663 RESID 113 (Q): CA 56.227 56.227 55.511 0.716 RESID 113 (Q): CB 29.898 29.898 30.290 -0.392 RESID 113 (Q): H 8.565 8.565 7.835 0.730 RESID 114 (G): N 115.185 115.185 114.010 1.175 RESID 114 (G): C 171.061 171.061 173.205 -2.144 RESID 114 (G): CA 45.317 45.317 44.639 0.678 RESID 114 (G): H 8.151 8.151 8.304 -0.153 RESID 115 (Q): N 115.852 115.852 119.058 -3.206 RESID 115 (Q): HA 4.484 4.484 4.774 -0.289 RESID 115 (Q): CA 54.033 54.033 53.745 0.288 RESID 115 (Q): CB 29.558 29.558 28.921 0.637 RESID 115 (Q): H 7.903 7.903 8.491 -0.588 RESID 116 (P): C 177.337 177.337 177.283 0.054 RESID 116 (P): CA 64.336 64.336 62.887 1.449 RESID 116 (P): CB 33.714 33.714 32.292 1.422 RESID 117 (I): N 118.035 118.035 120.815 -2.780 RESID 117 (I): HA 4.245 4.245 3.945 0.300 RESID 117 (I): C 175.481 175.481 175.542 -0.061 RESID 117 (I): CA 62.714 62.714 63.230 -0.515 RESID 117 (I): CB 39.312 39.312 38.488 0.824 RESID 117 (I): H 7.235 7.235 8.623 -1.388 RESID 118 (G): N 106.683 106.683 104.466 2.217 RESID 118 (G): C 174.367 174.367 174.012 0.355 RESID 118 (G): CA 44.869 44.869 44.524 0.345 RESID 118 (G): H 8.117 8.117 7.551 0.566 RESID 119 (L): N 118.761 118.761 122.191 -3.430 RESID 119 (L): HA 4.072 4.072 4.176 -0.104 RESID 119 (L): C 180.666 180.666 179.049 1.617 RESID 119 (L): CA 58.816 58.816 58.150 0.666 RESID 119 (L): CB 43.027 43.027 41.981 1.046 RESID 119 (L): H 8.388 8.388 8.545 -0.157 RESID 120 (G): N 109.088 109.088 106.408 2.680 RESID 120 (G): C 177.039 177.039 176.127 0.912 RESID 120 (G): CA 47.986 47.986 47.222 0.764 RESID 120 (G): H 8.921 8.921 8.526 0.395 RESID 121 (E): N 123.826 123.826 121.349 2.477 RESID 121 (E): HA 4.127 4.127 4.205 -0.078 RESID 121 (E): C 178.795 178.795 178.479 0.316 RESID 121 (E): CA 60.744 60.744 58.636 2.108 RESID 121 (E): CB 30.620 30.620 28.903 1.717 RESID 121 (E): H 8.173 8.173 8.524 -0.351 RESID 122 (A): N 122.626 122.626 124.460 -1.834 RESID 122 (A): HA 4.205 4.205 4.047 0.158 RESID 122 (A): C 180.721 180.721 180.189 0.532 RESID 122 (A): CA 56.059 56.059 55.102 0.957 RESID 122 (A): CB 19.080 19.080 18.134 0.947 RESID 122 (A): H 8.443 8.443 7.837 0.606 RESID 123 (S): N 114.755 114.755 113.617 1.138 RESID 123 (S): HA 4.381 4.381 4.177 0.204 RESID 123 (S): C 177.353 177.353 177.063 0.290 RESID 123 (S): CA 62.656 62.656 62.312 0.344 RESID 123 (S): CB 63.438 63.438 62.536 0.902 RESID 123 (S): H 8.349 8.349 7.957 0.392 RESID 124 (N): N 122.791 122.791 121.183 1.608 RESID 124 (N): HA 4.669 4.669 4.906 -0.237 RESID 124 (N): C 176.973 176.973 177.665 -0.692 RESID 124 (N): CA 57.570 57.570 56.520 1.050 RESID 124 (N): CB 39.520 39.520 38.648 0.872 RESID 124 (N): H 7.759 7.759 7.633 0.126 RESID 125 (D): N 121.109 121.109 121.589 -0.480 RESID 125 (D): HA 4.448 4.448 4.416 0.032 RESID 125 (D): C 178.314 178.314 178.611 -0.297 RESID 125 (D): CA 58.905 58.905 57.845 1.060 RESID 125 (D): CB 40.895 40.895 40.484 0.411 RESID 125 (D): H 8.176 8.176 9.012 -0.836 RESID 126 (T): N 115.915 115.915 116.485 -0.570 RESID 126 (T): HA 3.987 3.987 4.116 -0.129 RESID 126 (T): C 176.741 176.741 176.530 0.211 RESID 126 (T): CA 67.650 67.650 66.644 1.006 RESID 126 (T): CB 69.683 69.683 68.894 0.789 RESID 126 (T): H 7.896 7.896 8.574 -0.678 RESID 127 (W): N 124.991 124.991 124.998 -0.007 RESID 127 (W): HA 4.431 4.431 4.310 0.121 RESID 127 (W): C 178.246 178.246 177.657 0.589 RESID 127 (W): CA 61.962 61.962 61.135 0.827 RESID 127 (W): CB 29.875 29.875 29.045 0.830 RESID 127 (W): H 7.885 7.885 8.048 -0.163 RESID 128 (I): N 121.564 121.564 120.187 1.377 RESID 128 (I): HA 3.294 3.294 2.883 0.411 RESID 128 (I): C 177.992 177.992 178.041 -0.049 RESID 128 (I): CA 67.452 67.452 65.890 1.562 RESID 128 (I): CB 38.461 38.461 37.533 0.928 RESID 128 (I): H 8.767 8.767 8.657 0.110 RESID 129 (T): N 118.077 118.077 116.154 1.923 RESID 129 (T): HA 3.450 3.450 3.953 -0.503 RESID 129 (T): C 175.846 175.846 176.783 -0.937 RESID 129 (T): CA 68.366 68.366 67.164 1.202 RESID 129 (T): CB 69.176 69.176 68.369 0.807 RESID 129 (T): H 8.748 8.748 8.115 0.633 RESID 130 (T): N 116.905 116.905 117.989 -1.084 RESID 130 (T): HA 3.783 3.783 3.975 -0.192 RESID 130 (T): C 176.583 176.583 176.098 0.485 RESID 130 (T): CA 67.805 67.805 67.301 0.504 RESID 130 (T): CB 69.648 69.648 68.939 0.709 RESID 130 (T): H 8.059 8.059 8.234 -0.175 RESID 131 (K): N 124.221 124.221 122.178 2.043 RESID 131 (K): HA 3.904 3.904 4.038 -0.134 RESID 131 (K): C 179.483 179.483 178.998 0.485 RESID 131 (K): CA 59.847 59.847 59.579 0.268 RESID 131 (K): CB 32.891 32.891 31.950 0.941 RESID 131 (K): H 8.146 8.146 8.207 -0.061 RESID 132 (V): N 120.235 120.235 117.194 3.041 RESID 132 (V): HA 3.349 3.349 3.733 -0.384 RESID 132 (V): C 178.101 178.101 178.099 0.002 RESID 132 (V): CA 68.299 68.299 64.776 3.523 RESID 132 (V): CB 32.609 32.609 30.490 2.119 RESID 132 (V): H 9.176 9.176 7.963 1.213 RESID 133 (R): N 117.544 117.544 120.832 -3.288 RESID 133 (R): HA 3.797 3.797 3.967 -0.170 RESID 133 (R): C 178.925 178.925 178.653 0.272 RESID 133 (R): CA 61.552 61.552 59.870 1.682 RESID 133 (R): CB 31.128 31.128 29.921 1.207 RESID 133 (R): H 8.690 8.690 7.932 0.758 RESID 134 (S): N 113.254 113.254 115.981 -2.727 RESID 134 (S): HA 4.210 4.210 4.134 0.076 RESID 134 (S): C 176.870 176.870 177.171 -0.301 RESID 134 (S): CA 62.751 62.751 61.966 0.785 RESID 134 (S): CB 63.623 63.623 62.581 1.042 RESID 134 (S): H 8.074 8.074 8.499 -0.425 RESID 135 (Q): N 120.359 120.359 119.746 0.613 RESID 135 (Q): HA 4.130 4.130 4.104 0.026 RESID 135 (Q): C 179.464 179.464 178.342 1.122 RESID 135 (Q): CA 58.853 58.853 58.375 0.478 RESID 135 (Q): CB 29.922 29.922 28.881 1.041 RESID 135 (Q): H 7.944 7.944 7.851 0.093 RESID 136 (L): N 120.435 120.435 122.090 -1.655 RESID 136 (L): C 178.802 178.802 179.698 -0.896 RESID 136 (L): CA 59.153 59.153 57.684 1.469 RESID 136 (L): CB 42.362 42.362 41.646 0.716 RESID 136 (L): H 8.456 8.456 7.837 0.619 RESID 137 (L): N 116.989 116.989 115.182 1.807 RESID 137 (L): HA 4.189 4.189 4.124 0.065 RESID 137 (L): C 178.647 178.647 178.691 -0.044 RESID 137 (L): CA 58.269 58.269 56.884 1.385 RESID 137 (L): CB 43.184 43.184 41.474 1.710 RESID 137 (L): H 7.714 7.714 8.448 -0.734 RESID 138 (T): N 107.380 107.380 111.812 -4.432 RESID 138 (T): HA 4.276 4.276 4.290 -0.014 RESID 138 (T): C 174.668 174.668 174.626 0.042 RESID 138 (T): CA 63.230 63.230 63.673 -0.443 RESID 138 (T): CB 70.329 70.329 69.272 1.057 RESID 138 (T): H 7.450 7.450 7.604 -0.154 RESID 139 (S): N 115.703 115.703 115.989 -0.286 RESID 139 (S): HA 4.486 4.486 4.487 -0.001 RESID 139 (S): C 175.546 175.546 173.674 1.872 RESID 139 (S): CA 58.670 58.670 59.013 -0.343 RESID 139 (S): CB 65.182 65.182 64.182 1.000 RESID 139 (S): H 7.221 7.221 7.482 -0.261 RESID 140 (D): N 126.239 126.239 121.802 4.437 RESID 140 (D): HA 4.566 4.566 4.502 0.064 RESID 140 (D): C 176.755 176.755 176.946 -0.191 RESID 140 (D): CA 56.569 56.569 56.358 0.211 RESID 140 (D): CB 41.422 41.422 40.896 0.526 RESID 140 (D): H 8.824 8.824 8.724 0.100 RESID 141 (L): N 117.979 117.979 119.924 -1.945 RESID 141 (L): HA 4.225 4.225 4.400 -0.175 RESID 141 (L): C 176.879 176.879 177.007 -0.128 RESID 141 (L): CA 56.843 56.843 55.794 1.048 RESID 141 (L): CB 44.608 44.608 42.429 2.179 RESID 141 (L): H 8.134 8.134 7.593 0.541 RESID 142 (V): N 112.212 112.212 118.850 -6.638 RESID 142 (V): HA 4.456 4.456 4.012 0.444 RESID 142 (V): C 175.487 175.487 175.815 -0.328 RESID 142 (V): CA 61.586 61.586 62.204 -0.618 RESID 142 (V): CB 34.917 34.917 31.180 3.737 RESID 142 (V): H 7.050 7.050 7.612 -0.562 RESID 143 (K): N 125.343 125.343 127.601 -2.258 RESID 143 (K): C 177.272 177.272 177.610 -0.338 RESID 143 (K): CA 57.832 57.832 55.828 2.004 RESID 143 (K): CB 33.036 33.036 33.610 -0.574 RESID 143 (K): H 8.486 8.486 8.052 0.434 RESID 144 (S): N 119.014 119.014 119.093 -0.079 RESID 144 (S): C 175.271 175.271 175.936 -0.665 RESID 144 (S): CA 61.452 61.452 61.204 0.248 RESID 144 (S): CB 63.947 63.947 62.836 1.111 RESID 144 (S): H 8.516 8.516 8.808 -0.292 RESID 145 (S): N 115.671 115.671 114.898 0.773 RESID 145 (S): HA 4.371 4.371 4.564 -0.193 RESID 145 (S): C 174.636 174.636 174.354 0.282 RESID 145 (S): CA 60.795 60.795 58.053 2.742 RESID 145 (S): CB 64.536 64.536 62.800 1.736 RESID 145 (S): H 8.111 8.111 8.337 -0.226 RESID 146 (N): N 120.680 120.680 120.386 0.294 RESID 146 (N): HA 4.924 4.924 4.725 0.199 RESID 146 (N): C 173.188 173.188 173.906 -0.718 RESID 146 (N): CA 53.982 53.982 54.317 -0.335 RESID 146 (N): CB 39.738 39.738 40.030 -0.292 RESID 146 (N): H 8.301 8.301 7.509 0.792 RESID 147 (V): N 117.770 117.770 120.227 -2.457 RESID 147 (V): HA 4.583 4.583 4.305 0.278 RESID 147 (V): C 174.671 174.671 173.705 0.966 RESID 147 (V): CA 62.228 62.228 60.732 1.496 RESID 147 (V): CB 35.257 35.257 32.861 2.396 RESID 147 (V): H 7.519 7.519 7.240 0.279 RESID 148 (K): N 128.488 128.488 129.204 -0.716 RESID 148 (K): HA 4.608 4.608 4.647 -0.039 RESID 148 (K): C 174.586 174.586 174.194 0.392 RESID 148 (K): CA 55.919 55.919 53.461 2.458 RESID 148 (K): CB 35.958 35.958 35.037 0.921 RESID 148 (K): H 8.852 8.852 8.896 -0.044 RESID 149 (V): N 124.716 124.716 124.346 0.370 RESID 149 (V): HA 4.738 4.738 4.940 -0.202 RESID 149 (V): C 175.194 175.194 175.042 0.152 RESID 149 (V): CA 61.916 61.916 59.350 2.566 RESID 149 (V): CB 35.831 35.831 34.761 1.070 RESID 149 (V): H 8.398 8.398 8.521 -0.123 RESID 150 (T): N 122.209 122.209 124.151 -1.942 RESID 150 (T): HA 4.481 4.481 4.613 -0.132 RESID 150 (T): C 171.249 171.249 172.860 -1.611 RESID 150 (T): CA 62.736 62.736 61.732 1.004 RESID 150 (T): CB 72.174 72.174 71.021 1.153 RESID 150 (T): H 8.568 8.568 9.287 -0.719 RESID 151 (T): N 123.096 123.096 124.831 -1.735 RESID 151 (T): HA 5.444 5.444 5.483 -0.039 RESID 151 (T): C 173.987 173.987 173.696 0.291 RESID 151 (T): CA 63.147 63.147 60.269 2.878 RESID 151 (T): CB 70.199 70.199 70.160 0.039 RESID 151 (T): H 7.918 7.918 8.258 -0.340 RESID 152 (E): N 126.410 126.410 122.528 3.882 RESID 152 (E): CA 55.349 55.349 54.737 0.612 RESID 152 (E): CB 34.084 34.084 32.827 1.258 RESID 152 (E): H 9.248 9.248 8.914 0.334 RESID 153 (N): HA 4.427 4.427 4.241 0.186 RESID 153 (N): C 176.914 176.914 174.995 1.919 RESID 153 (N): CA 53.304 53.304 54.588 -1.284 RESID 153 (N): CB 38.376 38.376 38.035 0.341 RESID 154 (G): N 105.279 105.279 103.049 2.230 RESID 154 (G): C 170.905 170.905 173.407 -2.502 RESID 154 (G): CA 46.791 46.791 45.229 1.562 RESID 154 (G): H 9.426 9.426 8.994 0.432 RESID 155 (E): N 122.830 122.830 121.689 1.141 RESID 155 (E): C 173.770 173.770 175.527 -1.757 RESID 155 (E): CA 55.292 55.292 54.955 0.337 RESID 155 (E): CB 31.208 31.208 30.401 0.807 RESID 155 (E): H 7.742 7.742 7.958 -0.216 RESID 156 (V): N 127.366 127.366 124.921 2.445 RESID 156 (V): HA 4.357 4.357 4.950 -0.593 RESID 156 (V): C 173.759 173.759 174.791 -1.032 RESID 156 (V): CA 62.607 62.607 60.700 1.907 RESID 156 (V): CB 34.441 34.441 32.340 2.101 RESID 156 (V): H 8.452 8.452 9.186 -0.734 RESID 157 (F): N 125.804 125.804 128.115 -2.311 RESID 157 (F): C 175.407 175.407 173.269 2.138 RESID 157 (F): CA 56.953 56.953 54.909 2.044 RESID 157 (F): CB 42.634 42.634 43.743 -1.109 RESID 157 (F): H 9.672 9.672 9.400 0.272 RESID 158 (L): N 119.140 119.140 125.375 -6.235 RESID 158 (L): C 174.102 174.102 174.601 -0.499 RESID 158 (L): CA 53.165 53.165 53.788 -0.623 RESID 158 (L): CB 46.561 46.561 45.931 0.630 RESID 158 (L): H 7.509 7.509 8.170 -0.661 RESID 159 (M): N 119.471 119.471 120.285 -0.814 RESID 159 (M): HA 4.143 4.143 4.417 -0.274 RESID 159 (M): C 173.915 173.915 174.425 -0.510 RESID 159 (M): CA 54.937 54.937 53.987 0.950 RESID 159 (M): CB 39.588 39.588 37.923 1.665 RESID 160 (G): N 108.581 108.581 108.128 0.453 RESID 160 (G): C 171.109 171.109 172.305 -1.196 RESID 160 (G): CA 45.663 45.663 44.149 1.514 RESID 160 (G): H 8.259 8.259 7.998 0.261 RESID 161 (L): N 124.573 124.573 122.781 1.792 RESID 161 (L): HA 5.339 5.339 4.442 0.897 RESID 161 (L): C 175.915 175.915 175.462 0.453 RESID 161 (L): CA 55.199 55.199 54.331 0.868 RESID 161 (L): CB 44.401 44.401 42.928 1.473 RESID 161 (L): H 7.557 7.557 7.987 -0.430 RESID 162 (V): N 116.068 116.068 117.828 -1.760 RESID 162 (V): HA 4.872 4.872 4.679 0.193 RESID 162 (V): C 176.196 176.196 175.239 0.957 RESID 162 (V): CA 59.465 59.465 59.232 0.233 RESID 162 (V): CB 38.054 38.054 35.206 2.848 RESID 162 (V): H 8.074 8.074 8.816 -0.742 RESID 163 (T): N 110.506 110.506 111.518 -1.012 RESID 163 (T): HA 4.904 4.904 4.715 0.189 RESID 163 (T): C 176.154 176.154 175.999 0.155 RESID 163 (T): CA 61.435 61.435 60.925 0.510 RESID 163 (T): CB 72.267 72.267 70.766 1.501 RESID 163 (T): H 8.404 8.404 9.367 -0.963 RESID 164 (E): N 120.861 120.861 121.233 -0.372 RESID 164 (E): HA 3.834 3.834 4.172 -0.338 RESID 164 (E): C 179.011 179.011 178.814 0.197 RESID 164 (E): CA 61.681 61.681 60.588 1.093 RESID 164 (E): CB 30.191 30.191 28.898 1.293 RESID 164 (E): H 9.096 9.096 9.046 0.050 RESID 165 (R): N 118.341 118.341 118.245 0.096 RESID 165 (R): HA 4.021 4.021 4.118 -0.097 RESID 165 (R): C 179.511 179.511 178.669 0.842 RESID 165 (R): CA 60.433 60.433 58.359 2.074 RESID 165 (R): CB 31.087 31.087 29.786 1.301 RESID 165 (R): H 8.291 8.291 8.414 -0.123 RESID 166 (E): N 121.042 121.042 120.144 0.898 RESID 166 (E): HA 3.788 3.788 3.949 -0.161 RESID 166 (E): C 177.706 177.706 178.839 -1.133 RESID 166 (E): CA 59.949 59.949 59.683 0.266 RESID 166 (E): CB 31.872 31.872 29.427 2.445 RESID 166 (E): H 7.553 7.553 7.613 -0.060 RESID 167 (A): N 120.640 120.640 121.977 -1.337 RESID 167 (A): HA 3.272 3.272 4.112 -0.840 RESID 167 (A): C 180.024 180.024 179.493 0.531 RESID 167 (A): CA 55.641 55.641 55.340 0.301 RESID 167 (A): CB 21.064 21.064 18.519 2.545 RESID 167 (A): H 8.259 8.259 8.686 -0.427 RESID 168 (K): N 117.065 117.065 119.744 -2.679 RESID 168 (K): HA 3.973 3.973 3.994 -0.021 RESID 168 (K): C 178.704 178.704 178.618 0.086 RESID 168 (K): CA 59.996 59.996 58.709 1.287 RESID 168 (K): CB 33.356 33.356 32.074 1.282 RESID 168 (K): H 7.535 7.535 8.033 -0.498 RESID 169 (A): N 120.746 120.746 121.078 -0.332 RESID 169 (A): HA 4.188 4.188 4.113 0.075 RESID 169 (A): C 179.694 179.694 179.564 0.130 RESID 169 (A): CA 55.795 55.795 54.925 0.870 RESID 169 (A): CB 19.795 19.795 18.028 1.767 RESID 169 (A): H 7.580 7.580 7.884 -0.304 RESID 170 (A): N 118.980 118.980 121.828 -2.848 RESID 170 (A): HA 3.865 3.865 3.887 -0.022 RESID 170 (A): C 178.507 178.507 179.136 -0.629 RESID 170 (A): CA 56.023 56.023 55.067 0.956 RESID 170 (A): CB 19.204 19.204 18.555 0.649 RESID 170 (A): H 8.769 8.769 8.338 0.431 RESID 171 (A): N 118.298 118.298 120.891 -2.593 RESID 171 (A): HA 3.869 3.869 3.983 -0.114 RESID 171 (A): C 179.203 179.203 179.259 -0.056 RESID 171 (A): CA 56.351 56.351 55.037 1.314 RESID 171 (A): CB 19.188 19.188 18.348 0.840 RESID 171 (A): H 7.925 7.925 8.521 -0.596 RESID 172 (D): N 118.848 118.848 119.232 -0.384 RESID 172 (D): HA 4.239 4.239 4.385 -0.146 RESID 172 (D): C 179.525 179.525 178.661 0.864 RESID 172 (D): CA 58.445 58.445 57.867 0.578 RESID 172 (D): CB 42.059 42.059 40.967 1.093 RESID 172 (D): H 8.117 8.117 8.031 0.086 RESID 173 (I): N 120.033 120.033 119.667 0.366 RESID 173 (I): HA 3.509 3.509 3.744 -0.235 RESID 173 (I): C 179.201 179.201 177.989 1.212 RESID 173 (I): CA 66.398 66.398 62.792 3.606 RESID 173 (I): CB 39.670 39.670 36.877 2.793 RESID 173 (I): H 8.240 8.240 7.965 0.275 RESID 174 (A): N 120.173 120.173 122.551 -2.378 RESID 174 (A): HA 3.886 3.886 4.043 -0.157 RESID 174 (A): C 177.672 177.672 179.049 -1.377 RESID 174 (A): CA 56.380 56.380 55.114 1.266 RESID 174 (A): CB 20.197 20.197 18.292 1.905 RESID 174 (A): H 8.197 8.197 8.353 -0.156 RESID 175 (S): N 108.010 108.010 112.576 -4.566 RESID 175 (S): C 174.965 174.965 175.743 -0.778 RESID 175 (S): CA 61.762 61.762 60.456 1.306 RESID 175 (S): CB 64.079 64.079 63.923 0.156 RESID 175 (S): H 7.974 7.974 8.153 -0.179 RESID 176 (R): N 119.407 119.407 119.262 0.145 RESID 176 (R): HA 4.356 4.356 4.339 0.017 RESID 176 (R): C 176.356 176.356 177.041 -0.685 RESID 176 (R): CA 57.232 57.232 57.195 0.037 RESID 176 (R): CB 31.991 31.991 30.868 1.123 RESID 176 (R): H 7.106 7.106 7.532 -0.426 RESID 177 (V): N 123.370 123.370 118.538 4.832 RESID 177 (V): HA 3.813 3.813 4.102 -0.289 RESID 177 (V): C 176.045 176.045 175.242 0.803 RESID 177 (V): CA 64.456 64.456 63.192 1.264 RESID 177 (V): CB 32.353 32.353 32.135 0.219 RESID 177 (V): H 7.164 7.164 7.855 -0.691 RESID 178 (S): N 124.502 124.502 122.077 2.425 RESID 178 (S): HA 4.134 4.134 4.725 -0.591 RESID 178 (S): C 174.839 174.839 175.306 -0.467 RESID 178 (S): CA 61.111 61.111 57.460 3.651 RESID 178 (S): CB 63.956 63.956 65.000 -1.044 RESID 178 (S): H 8.614 8.614 8.293 0.321 RESID 179 (G): N 113.033 113.033 110.275 2.758 RESID 179 (G): C 174.218 174.218 174.031 0.187 RESID 179 (G): CA 45.624 45.624 44.799 0.825 RESID 179 (G): H 8.641 8.641 8.615 0.026 RESID 180 (V): N 120.308 120.308 116.634 3.674 RESID 180 (V): C 177.308 177.308 175.320 1.988 RESID 180 (V): CA 65.359 65.359 61.502 3.857 RESID 180 (V): CB 33.044 33.044 32.186 0.858 RESID 180 (V): H 7.420 7.420 7.413 0.007 RESID 181 (K): N 128.378 128.378 126.154 2.224 RESID 181 (K): HA 4.248 4.248 4.290 -0.042 RESID 181 (K): CA 58.138 58.138 57.460 0.678 RESID 181 (K): CB 35.204 35.204 33.484 1.720 RESID 181 (K): H 9.219 9.219 8.364 0.855 RESID 182 (R): N 116.903 116.903 118.650 -1.747 RESID 182 (R): C 172.453 172.453 173.523 -1.070 RESID 182 (R): CA 56.369 56.369 55.628 0.741 RESID 182 (R): CB 34.045 34.045 34.242 -0.197 RESID 182 (R): H 7.368 7.368 7.816 -0.448 RESID 183 (V): N 124.241 124.241 125.757 -1.516 RESID 183 (V): HA 4.788 4.788 5.226 -0.438 RESID 183 (V): C 174.415 174.415 175.187 -0.772 RESID 183 (V): CA 61.776 61.776 59.552 2.224 RESID 183 (V): CB 35.232 35.232 35.158 0.074 RESID 183 (V): H 8.585 8.585 8.641 -0.056 RESID 184 (T): N 127.394 127.394 124.964 2.430 RESID 184 (T): C 173.659 173.659 173.052 0.607 RESID 184 (T): CA 62.080 62.080 61.056 1.024 RESID 184 (T): CB 70.757 70.757 71.317 -0.560 RESID 184 (T): H 9.265 9.265 9.225 0.040 RESID 185 (T): N 116.034 116.034 121.436 -5.402 RESID 185 (T): HA 4.295 4.295 4.281 0.014 RESID 185 (T): C 172.793 172.793 173.225 -0.432 RESID 185 (T): CA 60.672 60.672 61.288 -0.616 RESID 185 (T): CB 70.517 70.517 70.104 0.413 RESID 185 (T): H 8.778 8.778 8.606 0.172 RESID 186 (A): N 128.899 128.899 130.536 -1.637 RESID 186 (A): HA 4.511 4.511 4.256 0.255 RESID 186 (A): C 176.369 176.369 176.151 0.218 RESID 186 (A): CA 51.345 51.345 50.414 0.931 RESID 186 (A): CB 18.315 18.315 18.491 -0.175 RESID 186 (A): H 8.417 8.417 8.023 0.394 RESID 187 (F): N 119.217 119.217 123.110 -3.893 RESID 187 (F): HA 4.752 4.752 4.434 0.318 RESID 187 (F): C 175.942 175.942 175.026 0.916 RESID 187 (F): CA 58.675 58.675 56.271 2.404 RESID 187 (F): CB 41.500 41.500 38.082 3.418 RESID 187 (F): H 8.001 8.001 6.482 1.519 RESID 188 (T): N 118.642 118.642 117.741 0.901 RESID 188 (T): HA 4.321 4.321 4.318 0.003 RESID 188 (T): C 172.658 172.658 173.164 -0.506 RESID 188 (T): CA 62.719 62.719 60.559 2.160 RESID 188 (T): CB 71.311 71.311 70.202 1.109 RESID 188 (T): H 8.827 8.827 7.838 0.989 RESID 189 (F): N 123.641 123.641 125.653 -2.012 RESID 189 (F): HA 5.586 5.586 5.558 0.028 RESID 189 (F): C 177.333 177.333 176.481 0.852 RESID 189 (F): CA 57.927 57.927 55.598 2.329 RESID 189 (F): CB 40.986 40.986 39.500 1.486 RESID 189 (F): H 8.584 8.584 8.550 0.034 RESID 190 (I): N 123.187 123.187 127.047 -3.860 RESID 190 (I): HA 4.072 4.072 4.151 -0.079 RESID 190 (I): C 175.978 175.978 176.387 -0.409 RESID 190 (I): CA 61.931 61.931 61.381 0.550 RESID 190 (I): CB 40.896 40.896 37.618 3.278 RESID 190 (I): H 8.158 8.158 8.800 -0.642 RESID 191 (K): N 126.625 126.625 128.342 -1.717 RESID 191 (K): HA 4.395 4.395 3.859 0.536 RESID 191 (K): C 176.830 176.830 176.444 0.386 RESID 191 (K): CA 57.262 57.262 58.508 -1.246 RESID 191 (K): CB 34.168 34.168 31.794 2.374 RESID 191 (K): H 8.556 8.556 9.087 -0.531 RESID 192 (G): N 110.452 110.452 104.818 5.634 RESID 192 (G): C 174.485 174.485 173.845 0.640 RESID 192 (G): CA 46.216 46.216 44.618 1.598 RESID 192 (G): H 8.496 8.496 8.491 0.005 RESID 193 (G): N 109.018 109.018 107.399 1.619 RESID 193 (G): C 174.313 174.313 174.062 0.251 RESID 193 (G): CA 46.237 46.237 45.377 0.860 RESID 193 (G): H 8.408 8.408 8.158 0.250 RESID 194 (L): N 121.462 121.462 121.589 -0.127 RESID 194 (L): HA 4.305 4.305 4.822 -0.517 RESID 194 (L): C 177.477 177.477 176.104 1.373 RESID 194 (L): CA 56.150 56.150 55.289 0.861 RESID 194 (L): CB 43.316 43.316 42.640 0.676 RESID 194 (L): H 8.191 8.191 7.726 0.465 RESID 195 (E): N 121.232 121.232 113.181 8.051 RESID 195 (E): HA 4.178 4.178 4.244 -0.066 RESID 195 (E): C 176.233 176.233 175.612 0.621 RESID 195 (E): CA 57.534 57.534 56.589 0.945 RESID 195 (E): CB 31.060 31.060 30.096 0.964 RESID 195 (E): H 8.495 8.495 8.192 0.303 N HA C CA CB H RESID 22 (A): -0.292 -0.280 0.550 0.776 0.429 0.470 RESID 23 (A): -5.539 -0.383 -0.140 1.424 1.307 -0.405 RESID 24 (V): -2.282 -0.078 0.729 1.582 3.737 -0.104 RESID 25 (V): -1.204 0.078 0.993 1.471 4.669 0.172 RESID 26 (G): 0.409 ----- 0.658 1.702 ----- 1.291 RESID 27 (T): -2.925 -0.047 1.003 1.361 2.330 -0.048 RESID 28 (A): -1.842 -0.029 1.279 1.253 0.640 -0.019 RESID 29 (A): 3.207 -0.075 1.002 1.163 1.474 0.773 RESID 30 (V): -0.943 -0.191 -0.595 2.108 1.710 0.112 RESID 31 (G): 4.188 ----- -0.206 1.034 ----- 0.409 RESID 32 (T): 1.021 -0.023 -0.586 1.398 1.487 0.064 RESID 33 (K): -1.923 0.037 0.240 1.105 3.344 -0.084 RESID 34 (A): 1.784 -0.266 -0.730 1.721 0.153 0.228 RESID 35 (A): -2.484 -0.060 1.048 1.703 2.296 -0.180 RESID 36 (T): -0.445 -0.249 0.700 1.653 1.633 0.429 RESID 37 (D): 2.402 -0.065 ----- 1.925 1.003 0.517 RESID 38 (P): ----- -0.119 0.395 1.905 2.415 ----- RESID 39 (R): -1.920 0.085 -0.003 -0.621 1.581 0.398 RESID 40 (S): 1.136 0.079 0.492 0.157 0.894 0.199 RESID 41 (V): 0.510 0.128 -0.020 0.629 2.928 0.360 RESID 42 (G): -1.640 ----- 0.155 0.868 ----- 0.249 RESID 43 (T): -3.377 -0.093 0.401 0.424 2.082 0.017 RESID 44 (Q): -2.556 -0.328 0.748 1.358 0.089 -0.269 RESID 45 (V): 4.275 -0.249 -0.061 1.379 0.987 0.161 RESID 46 (D): 0.902 -0.220 -0.572 1.481 0.136 -0.236 RESID 47 (D): -6.160 -0.148 -0.473 1.947 1.086 -0.424 RESID 48 (G): -0.932 ----- 0.589 0.747 ----- 0.200 RESID 49 (T): 0.141 -0.141 -0.350 0.557 0.179 -0.520 RESID 50 (L): 1.316 -0.045 -0.385 0.582 0.022 -0.093 RESID 51 (E): -1.539 -0.275 -0.105 1.457 0.103 0.100 RESID 52 (V): 0.221 0.120 1.354 0.341 1.157 -0.681 RESID 53 (R): 1.063 0.031 1.671 1.339 2.905 0.427 RESID 54 (V): 4.077 -0.199 -0.026 2.414 0.971 0.846 RESID 55 (N): -1.459 -0.065 1.145 1.727 1.205 0.101 RESID 56 (S): -1.205 -0.019 0.139 0.457 0.626 0.218 RESID 57 (A): 0.222 -0.022 1.434 1.591 0.896 -0.145 RESID 58 (L): 0.101 0.026 0.757 1.126 0.524 0.521 RESID 59 (S): -0.273 -0.153 -1.307 1.299 1.230 -0.007 RESID 60 (K): -2.399 -0.091 -0.644 -0.416 0.697 -0.080 RESID 61 (D): 0.412 -0.074 -1.174 1.060 2.804 -0.167 RESID 62 (E): -1.258 0.052 0.548 0.220 0.827 0.156 RESID 63 (Q): 0.223 0.029 0.244 1.707 2.350 -0.585 RESID 64 (I): 0.960 -0.371 0.228 2.780 0.444 1.017 RESID 65 (K): 0.322 -0.422 1.134 1.706 0.990 0.332 RESID 66 (K): -5.760 0.074 1.011 0.525 1.865 -0.165 RESID 67 (E): 0.013 -0.044 0.275 2.040 1.382 0.473 RESID 68 (A): -3.064 0.386 -0.493 0.214 0.771 0.607 RESID 69 (R): 1.750 -0.438 -0.725 1.249 0.201 -0.108 RESID 70 (I): 0.624 0.358 -0.057 0.256 1.213 -0.169 RESID 71 (N): 2.346 0.182 -0.825 1.219 1.387 0.330 RESID 72 (V): -4.824 0.629 0.017 -0.143 2.939 -0.216 RESID 73 (T): 0.135 -0.011 -0.872 0.285 1.286 0.041 RESID 74 (A): 0.458 0.512 0.623 0.343 2.900 0.585 RESID 75 (Y): -2.278 -0.377 0.369 2.417 0.136 -0.077 RESID 76 (Q): 5.691 -0.247 0.856 -0.059 0.309 0.585 RESID 77 (G): 1.789 ----- -0.089 1.210 ----- 0.184 RESID 78 (K): 0.717 -0.148 0.445 2.513 -0.926 0.573 RESID 79 (V): 4.077 -0.418 -1.872 1.122 0.795 0.015 RESID 80 (L): 3.054 -0.562 -0.105 1.782 1.074 0.272 RESID 81 (L): -3.254 -0.624 -1.228 0.311 -0.199 -0.995 RESID 82 (V): -1.551 -1.446 -1.417 0.092 0.086 -0.279 RESID 83 (G): -2.254 ----- 3.199 -1.654 ----- 1.081 RESID 84 (Q): 6.344 ----- 0.775 2.368 0.754 0.166 RESID 85 (S): -4.138 ----- ----- 7.651 1.968 -0.179 RESID 86 (P): ----- 0.016 -0.324 0.716 1.289 ----- RESID 87 (N): -2.818 0.118 -0.140 2.120 2.144 -0.614 RESID 88 (A): -1.243 -0.086 0.717 0.836 0.461 0.252 RESID 89 (E): 1.782 0.020 0.988 1.454 0.645 0.205 RESID 90 (L): -0.500 -0.069 -0.522 0.952 -0.010 0.538 RESID 91 (S): -1.909 -0.218 -0.499 -0.254 0.945 -0.645 RESID 92 (A): -2.749 -0.230 1.900 1.040 0.686 -0.409 RESID 93 (R): 1.601 -0.152 -0.106 1.234 1.471 -0.289 RESID 94 (A): -1.643 -0.218 -0.866 0.799 1.049 0.128 RESID 95 (K): -2.594 -0.300 -1.741 1.531 0.579 -0.383 RESID 96 (Q): 0.383 -0.097 0.483 1.442 0.838 -0.210 RESID 97 (I): 1.352 ----- 1.694 4.188 2.509 0.453 RESID 98 (A): -0.555 -0.194 -1.742 1.894 1.191 0.150 RESID 99 (M): -1.614 -0.697 -0.831 3.037 1.371 ----- RESID 100 (G): -6.248 ----- -0.205 -0.447 ----- -0.377 RESID 101 (V): 0.004 -0.582 1.226 1.811 -0.053 -0.819 RESID 102 (D): 0.645 -0.389 -0.252 2.504 0.441 0.054 RESID 103 (G): 6.942 ----- 0.128 0.270 ----- 0.257 RESID 104 (A): -0.837 0.147 -1.325 0.283 -0.045 -0.044 RESID 105 (N): 0.205 0.161 0.584 0.734 1.188 0.430 RESID 106 (E): 3.048 0.321 0.091 1.198 0.668 -0.152 RESID 107 (V): 5.962 ----- 0.018 0.590 2.457 0.506 RESID 108 (Y): 1.579 ----- 0.459 0.281 -0.471 0.437 RESID 109 (N): -1.626 -0.566 0.231 0.589 -1.146 0.005 RESID 110 (E): -1.299 ----- -0.031 -0.017 -2.059 -0.501 RESID 111 (I): -4.048 -1.427 0.466 5.294 -0.420 -1.193 RESID 112 (R): 0.726 ----- 0.179 -0.725 3.447 -0.245 RESID 113 (Q): 1.248 0.465 1.663 0.716 -0.392 0.730 RESID 114 (G): 1.175 ----- -2.144 0.678 ----- -0.153 RESID 115 (Q): -3.206 -0.289 ----- 0.288 0.637 -0.588 RESID 116 (P): ----- ----- 0.054 1.449 1.422 ----- RESID 117 (I): -2.780 0.300 -0.061 -0.515 0.824 -1.388 RESID 118 (G): 2.217 ----- 0.355 0.345 ----- 0.566 RESID 119 (L): -3.430 -0.104 1.617 0.666 1.046 -0.157 RESID 120 (G): 2.680 ----- 0.912 0.764 ----- 0.395 RESID 121 (E): 2.477 -0.078 0.316 2.108 1.717 -0.351 RESID 122 (A): -1.834 0.158 0.532 0.957 0.947 0.606 RESID 123 (S): 1.138 0.204 0.290 0.344 0.902 0.392 RESID 124 (N): 1.608 -0.237 -0.692 1.050 0.872 0.126 RESID 125 (D): -0.480 0.032 -0.297 1.060 0.411 -0.836 RESID 126 (T): -0.570 -0.129 0.211 1.006 0.789 -0.678 RESID 127 (W): -0.007 0.121 0.589 0.827 0.830 -0.163 RESID 128 (I): 1.377 0.411 -0.049 1.562 0.928 0.110 RESID 129 (T): 1.923 -0.503 -0.937 1.202 0.807 0.633 RESID 130 (T): -1.084 -0.192 0.485 0.504 0.709 -0.175 RESID 131 (K): 2.043 -0.134 0.485 0.268 0.941 -0.061 RESID 132 (V): 3.041 -0.384 0.002 3.523 2.119 1.213 RESID 133 (R): -3.288 -0.170 0.272 1.682 1.207 0.758 RESID 134 (S): -2.727 0.076 -0.301 0.785 1.042 -0.425 RESID 135 (Q): 0.613 0.026 1.122 0.478 1.041 0.093 RESID 136 (L): -1.655 ----- -0.896 1.469 0.716 0.619 RESID 137 (L): 1.807 0.065 -0.044 1.385 1.710 -0.734 RESID 138 (T): -4.432 -0.014 0.042 -0.443 1.057 -0.154 RESID 139 (S): -0.286 -0.001 1.872 -0.343 1.000 -0.261 RESID 140 (D): 4.437 0.064 -0.191 0.211 0.526 0.100 RESID 141 (L): -1.945 -0.175 -0.128 1.048 2.179 0.541 RESID 142 (V): -6.638 0.444 -0.328 -0.618 3.737 -0.562 RESID 143 (K): -2.258 ----- -0.338 2.004 -0.574 0.434 RESID 144 (S): -0.079 ----- -0.665 0.248 1.111 -0.292 RESID 145 (S): 0.773 -0.193 0.282 2.742 1.736 -0.226 RESID 146 (N): 0.294 0.199 -0.718 -0.335 -0.292 0.792 RESID 147 (V): -2.457 0.278 0.966 1.496 2.396 0.279 RESID 148 (K): -0.716 -0.039 0.392 2.458 0.921 -0.044 RESID 149 (V): 0.370 -0.202 0.152 2.566 1.070 -0.123 RESID 150 (T): -1.942 -0.132 -1.611 1.004 1.153 -0.719 RESID 151 (T): -1.735 -0.039 0.291 2.878 0.039 -0.340 RESID 152 (E): 3.882 ----- ----- 0.612 1.258 0.334 RESID 153 (N): ----- 0.186 1.919 -1.284 0.341 ----- RESID 154 (G): 2.230 ----- -2.502 1.562 ----- 0.432 RESID 155 (E): 1.141 ----- -1.757 0.337 0.807 -0.216 RESID 156 (V): 2.445 -0.593 -1.032 1.907 2.101 -0.734 RESID 157 (F): -2.311 ----- 2.138 2.044 -1.109 0.272 RESID 158 (L): -6.235 ----- -0.499 -0.623 0.630 -0.661 RESID 159 (M): -0.814 -0.274 -0.510 0.950 1.665 ----- RESID 160 (G): 0.453 ----- -1.196 1.514 ----- 0.261 RESID 161 (L): 1.792 0.897 0.453 0.868 1.473 -0.430 RESID 162 (V): -1.760 0.193 0.957 0.233 2.848 -0.742 RESID 163 (T): -1.012 0.189 0.155 0.510 1.501 -0.963 RESID 164 (E): -0.372 -0.338 0.197 1.093 1.293 0.050 RESID 165 (R): 0.096 -0.097 0.842 2.074 1.301 -0.123 RESID 166 (E): 0.898 -0.161 -1.133 0.266 2.445 -0.060 RESID 167 (A): -1.337 -0.840 0.531 0.301 2.545 -0.427 RESID 168 (K): -2.679 -0.021 0.086 1.287 1.282 -0.498 RESID 169 (A): -0.332 0.075 0.130 0.870 1.767 -0.304 RESID 170 (A): -2.848 -0.022 -0.629 0.956 0.649 0.431 RESID 171 (A): -2.593 -0.114 -0.056 1.314 0.840 -0.596 RESID 172 (D): -0.384 -0.146 0.864 0.578 1.093 0.086 RESID 173 (I): 0.366 -0.235 1.212 3.606 2.793 0.275 RESID 174 (A): -2.378 -0.157 -1.377 1.266 1.905 -0.156 RESID 175 (S): -4.566 ----- -0.778 1.306 0.156 -0.179 RESID 176 (R): 0.145 0.017 -0.685 0.037 1.123 -0.426 RESID 177 (V): 4.832 -0.289 0.803 1.264 0.219 -0.691 RESID 178 (S): 2.425 -0.591 -0.467 3.651 -1.044 0.321 RESID 179 (G): 2.758 ----- 0.187 0.825 ----- 0.026 RESID 180 (V): 3.674 ----- 1.988 3.857 0.858 0.007 RESID 181 (K): 2.224 -0.042 ----- 0.678 1.720 0.855 RESID 182 (R): -1.747 ----- -1.070 0.741 -0.197 -0.448 RESID 183 (V): -1.516 -0.438 -0.772 2.224 0.074 -0.056 RESID 184 (T): 2.430 ----- 0.607 1.024 -0.560 0.040 RESID 185 (T): -5.402 0.014 -0.432 -0.616 0.413 0.172 RESID 186 (A): -1.637 0.255 0.218 0.931 -0.175 0.394 RESID 187 (F): -3.893 0.318 0.916 2.404 3.418 1.519 RESID 188 (T): 0.901 0.003 -0.506 2.160 1.109 0.989 RESID 189 (F): -2.012 0.028 0.852 2.329 1.486 0.034 RESID 190 (I): -3.860 -0.079 -0.409 0.550 3.278 -0.642 RESID 191 (K): -1.717 0.536 0.386 -1.246 2.374 -0.531 RESID 192 (G): 5.634 ----- 0.640 1.598 ----- 0.005 RESID 193 (G): 1.619 ----- 0.251 0.860 ----- 0.250 RESID 194 (L): -0.127 -0.517 1.373 0.861 0.676 0.465 RESID 195 (E): 8.051 -0.066 0.621 0.945 0.964 0.303 DATA CS_STAT_INFO N RMS: 2.679 ppm Count: 171 Average Difference: 0.254 +/- 2.674 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 172 Average Difference: 0.060 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.894 ppm Count: 170 Average Difference: -0.117 +/- 0.889 ppm DATA CS_STAT_INFO CA RMS: 1.607 ppm Count: 175 Average Difference: -1.147 +/- 1.129 ppm DATA CS_STAT_INFO CB RMS: 1.534 ppm Count: 159 Average Difference: -1.123 +/- 1.048 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 169 Average Difference: -0.026 +/- 0.481 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 21 (A): N 127.789 127.789 128.753 -0.964 RESID 21 (A): HA 4.324 4.324 4.561 -0.237 RESID 21 (A): C 177.168 177.168 176.204 0.964 RESID 21 (A): CA 53.291 53.291 52.093 1.198 RESID 21 (A): CB 20.155 20.155 18.066 2.089 RESID 21 (A): H 8.335 8.335 8.394 -0.059 RESID 22 (A): N 123.346 123.346 124.398 -1.052 RESID 22 (A): HA 4.288 4.288 4.695 -0.407 RESID 22 (A): C 177.313 177.313 176.457 0.856 RESID 22 (A): CA 53.111 53.111 51.865 1.246 RESID 22 (A): CB 20.474 20.474 20.851 -0.377 RESID 22 (A): H 8.067 8.067 8.068 -0.001 RESID 23 (A): N 123.325 123.325 125.781 -2.456 RESID 23 (A): HA 4.290 4.290 4.468 -0.178 RESID 23 (A): C 177.255 177.255 177.003 0.252 RESID 23 (A): CA 53.157 53.157 52.353 0.804 RESID 23 (A): CB 20.565 20.565 19.684 0.881 RESID 23 (A): H 8.222 8.222 8.576 -0.354 RESID 24 (V): N 119.719 119.719 119.355 0.364 RESID 24 (V): HA 3.979 3.979 3.850 0.129 RESID 24 (V): C 175.486 175.486 175.305 0.181 RESID 24 (V): CA 63.610 63.610 62.410 1.200 RESID 24 (V): CB 33.682 33.682 30.561 3.121 RESID 24 (V): H 8.024 8.024 8.204 -0.180 RESID 25 (V): N 124.681 124.681 118.071 6.610 RESID 25 (V): HA 4.105 4.105 4.618 -0.513 RESID 25 (V): C 176.474 176.474 176.692 -0.218 RESID 25 (V): CA 62.955 62.955 61.436 1.519 RESID 25 (V): CB 33.800 33.800 33.435 0.365 RESID 25 (V): H 8.163 8.163 7.498 0.665 RESID 26 (G): N 114.084 114.084 106.432 7.652 RESID 26 (G): C 173.504 173.504 174.075 -0.571 RESID 26 (G): CA 45.708 45.708 44.831 0.877 RESID 26 (G): H 8.708 8.708 8.563 0.145 RESID 27 (T): N 112.911 112.911 115.439 -2.528 RESID 27 (T): HA 4.278 4.278 4.489 -0.211 RESID 27 (T): C 174.608 174.608 174.410 0.198 RESID 27 (T): CA 62.387 62.387 61.711 0.676 RESID 27 (T): CB 71.565 71.565 69.323 2.242 RESID 27 (T): H 8.144 8.144 7.685 0.459 RESID 28 (A): N 126.827 126.827 126.000 0.827 RESID 28 (A): HA 4.361 4.361 4.070 0.291 RESID 28 (A): C 177.378 177.378 176.791 0.587 RESID 28 (A): CA 53.301 53.301 51.764 1.537 RESID 28 (A): CB 20.067 20.067 18.936 1.131 RESID 28 (A): H 8.565 8.565 8.297 0.268 RESID 29 (A): N 124.929 124.929 124.927 0.002 RESID 29 (A): HA 4.358 4.358 4.417 -0.059 RESID 29 (A): C 177.686 177.686 178.033 -0.347 RESID 29 (A): CA 53.347 53.347 51.936 1.411 RESID 29 (A): CB 20.121 20.121 18.566 1.555 RESID 29 (A): H 8.561 8.561 8.339 0.222 RESID 30 (V): N 119.449 119.449 122.521 -3.072 RESID 30 (V): HA 4.031 4.031 4.267 -0.236 RESID 30 (V): C 176.732 176.732 175.941 0.791 RESID 30 (V): CA 63.739 63.739 62.126 1.613 RESID 30 (V): CB 33.525 33.525 31.030 2.495 RESID 30 (V): H 8.199 8.199 8.406 -0.207 RESID 31 (G): N 113.570 113.570 110.151 3.419 RESID 31 (G): C 173.927 173.927 173.147 0.780 RESID 31 (G): CA 45.737 45.737 44.869 0.868 RESID 31 (G): H 8.408 8.408 7.445 0.963 RESID 32 (T): N 115.558 115.558 116.557 -0.999 RESID 32 (T): HA 4.390 4.390 4.523 -0.133 RESID 32 (T): C 174.286 174.286 174.625 -0.339 RESID 32 (T): CA 62.866 62.866 61.630 1.236 RESID 32 (T): CB 71.394 71.394 69.561 1.833 RESID 32 (T): H 8.159 8.159 8.302 -0.143 RESID 33 (K): N 125.475 125.475 127.648 -2.173 RESID 33 (K): HA 4.385 4.385 4.481 -0.096 RESID 33 (K): C 176.047 176.047 176.641 -0.594 RESID 33 (K): CA 57.307 57.307 55.680 1.627 RESID 33 (K): CB 34.152 34.152 33.116 1.036 RESID 33 (K): H 8.566 8.566 8.552 0.014 RESID 34 (A): N 125.792 125.792 125.795 -0.003 RESID 34 (A): HA 4.292 4.292 4.427 -0.135 RESID 34 (A): C 177.258 177.258 177.162 0.096 RESID 34 (A): CA 53.174 53.174 51.510 1.664 RESID 34 (A): CB 20.591 20.591 19.673 0.918 RESID 34 (A): H 8.192 8.192 8.159 0.033 RESID 35 (A): N 123.435 123.435 123.192 0.243 RESID 35 (A): HA 4.361 4.361 4.309 0.052 RESID 35 (A): C 177.752 177.752 177.151 0.601 RESID 35 (A): CA 53.530 53.530 52.823 0.707 RESID 35 (A): CB 20.117 20.117 18.386 1.731 RESID 35 (A): H 8.331 8.331 8.211 0.120 RESID 36 (T): N 113.087 113.087 116.478 -3.391 RESID 36 (T): HA 4.276 4.276 4.497 -0.221 RESID 36 (T): C 174.021 174.021 172.673 1.348 RESID 36 (T): CA 62.599 62.599 61.526 1.073 RESID 36 (T): CB 70.801 70.801 69.334 1.467 RESID 36 (T): H 8.011 8.011 8.234 -0.223 RESID 37 (D): N 124.568 124.568 122.473 2.095 RESID 37 (D): HA 4.897 4.897 4.913 -0.016 RESID 37 (D): CA 52.826 52.826 52.348 0.478 RESID 37 (D): CB 42.509 42.509 43.189 -0.680 RESID 37 (D): H 8.385 8.385 8.304 0.081 RESID 38 (P): HA 4.406 4.406 4.391 0.015 RESID 38 (P): C 177.563 177.563 176.081 1.482 RESID 38 (P): CA 64.966 64.966 63.092 1.874 RESID 38 (P): CB 33.137 33.137 32.197 0.940 RESID 39 (R): N 118.650 118.650 118.714 -0.064 RESID 39 (R): HA 4.253 4.253 3.968 0.285 RESID 39 (R): C 177.031 177.031 176.089 0.942 RESID 39 (R): CA 57.624 57.624 56.610 1.014 RESID 39 (R): CB 31.158 31.158 26.986 4.172 RESID 39 (R): H 8.447 8.447 8.099 0.348 RESID 40 (S): N 115.525 115.525 113.640 1.885 RESID 40 (S): HA 4.449 4.449 4.317 0.132 RESID 40 (S): C 174.646 174.646 174.902 -0.256 RESID 40 (S): CA 59.384 59.384 59.741 -0.357 RESID 40 (S): CB 64.705 64.705 63.459 1.246 RESID 40 (S): H 8.069 8.069 8.456 -0.387 RESID 41 (V): N 121.035 121.035 121.513 -0.478 RESID 41 (V): HA 4.135 4.135 4.143 -0.008 RESID 41 (V): C 176.664 176.664 176.490 0.174 RESID 41 (V): CA 63.497 63.497 61.609 1.888 RESID 41 (V): CB 33.529 33.529 30.600 2.929 RESID 41 (V): H 7.945 7.945 7.489 0.456 RESID 42 (G): N 111.918 111.918 114.367 -2.449 RESID 42 (G): C 174.263 174.263 173.352 0.911 RESID 42 (G): CA 46.257 46.257 44.496 1.761 RESID 42 (G): H 8.417 8.417 8.530 -0.113 RESID 43 (T): N 114.612 114.612 115.360 -0.748 RESID 43 (T): HA 4.276 4.276 4.633 -0.357 RESID 43 (T): C 174.296 174.296 174.206 0.090 RESID 43 (T): CA 62.747 62.747 61.944 0.803 RESID 43 (T): CB 70.787 70.787 69.133 1.654 RESID 43 (T): H 8.022 8.022 8.039 -0.017 RESID 44 (Q): N 123.904 123.904 125.942 -2.038 RESID 44 (Q): HA 4.363 4.363 4.552 -0.189 RESID 44 (Q): C 175.572 175.572 174.554 1.018 RESID 44 (Q): CA 56.331 56.331 54.682 1.649 RESID 44 (Q): CB 30.324 30.324 30.991 -0.667 RESID 44 (Q): H 8.449 8.449 8.497 -0.048 RESID 45 (V): N 123.584 123.584 122.267 1.317 RESID 45 (V): HA 4.157 4.157 4.102 0.055 RESID 45 (V): C 175.015 175.015 174.955 0.060 RESID 45 (V): CA 62.374 62.374 62.614 -0.240 RESID 45 (V): CB 34.335 34.335 32.447 1.888 RESID 45 (V): H 8.436 8.436 8.260 0.176 RESID 46 (D): N 125.417 125.417 126.493 -1.076 RESID 46 (D): HA 4.472 4.472 4.824 -0.352 RESID 46 (D): C 175.617 175.617 175.705 -0.088 RESID 46 (D): CA 55.283 55.283 52.702 2.581 RESID 46 (D): CB 42.855 42.855 44.551 -1.696 RESID 46 (D): H 8.319 8.319 8.245 0.074 RESID 47 (D): N 122.000 122.000 125.154 -3.154 RESID 47 (D): HA 4.237 4.237 4.356 -0.119 RESID 47 (D): C 177.746 177.746 178.436 -0.690 RESID 47 (D): CA 58.855 58.855 57.135 1.720 RESID 47 (D): CB 41.971 41.971 40.266 1.705 RESID 47 (D): H 8.461 8.461 8.564 -0.103 RESID 48 (G): N 106.617 106.617 106.531 0.086 RESID 48 (G): C 176.805 176.805 176.497 0.308 RESID 48 (G): CA 48.034 48.034 47.113 0.921 RESID 48 (G): H 8.474 8.474 8.545 -0.071 RESID 49 (T): N 119.992 119.992 119.905 0.087 RESID 49 (T): HA 3.901 3.901 3.901 0.000 RESID 49 (T): C 176.215 176.215 176.596 -0.381 RESID 49 (T): CA 67.179 67.179 66.339 0.840 RESID 49 (T): CB 68.770 68.770 68.685 0.085 RESID 49 (T): H 7.923 7.923 7.609 0.314 RESID 50 (L): N 123.588 123.588 122.018 1.570 RESID 50 (L): HA 3.935 3.935 4.025 -0.090 RESID 50 (L): C 178.218 178.218 178.711 -0.493 RESID 50 (L): CA 59.300 59.300 58.492 0.808 RESID 50 (L): CB 41.767 41.767 41.401 0.366 RESID 50 (L): H 8.344 8.344 8.256 0.088 RESID 51 (E): N 117.872 117.872 119.687 -1.815 RESID 51 (E): HA 3.559 3.559 3.935 -0.376 RESID 51 (E): C 178.893 178.893 179.347 -0.454 RESID 51 (E): CA 61.399 61.399 60.130 1.269 RESID 51 (E): CB 29.881 29.881 29.696 0.185 RESID 51 (E): H 8.308 8.308 7.973 0.335 RESID 52 (V): N 119.174 119.174 118.861 0.313 RESID 52 (V): HA 3.750 3.750 3.623 0.127 RESID 52 (V): C 179.479 179.479 178.319 1.160 RESID 52 (V): CA 67.576 67.576 67.491 0.085 RESID 52 (V): CB 32.675 32.675 31.714 0.961 RESID 52 (V): H 7.759 7.759 8.543 -0.784 RESID 53 (R): N 121.213 121.213 120.036 1.177 RESID 53 (R): HA 4.084 4.084 4.036 0.048 RESID 53 (R): C 180.414 180.414 178.693 1.721 RESID 53 (R): CA 60.850 60.850 59.445 1.405 RESID 53 (R): CB 32.440 32.440 29.601 2.839 RESID 53 (R): H 8.619 8.619 8.017 0.602 RESID 54 (V): N 120.336 120.336 116.155 4.181 RESID 54 (V): HA 3.720 3.720 3.702 0.018 RESID 54 (V): C 177.448 177.448 177.483 -0.035 RESID 54 (V): CA 67.747 67.747 66.088 1.659 RESID 54 (V): CB 32.504 32.504 31.692 0.812 RESID 54 (V): H 8.789 8.789 7.949 0.840 RESID 55 (N): N 118.616 118.616 120.050 -1.434 RESID 55 (N): HA 4.343 4.343 4.422 -0.079 RESID 55 (N): C 178.677 178.677 177.934 0.743 RESID 55 (N): CA 58.322 58.322 56.671 1.651 RESID 55 (N): CB 39.679 39.679 38.442 1.237 RESID 55 (N): H 8.691 8.691 8.522 0.169 RESID 56 (S): N 115.419 115.419 116.518 -1.099 RESID 56 (S): HA 4.159 4.159 4.189 -0.030 RESID 56 (S): C 176.564 176.564 176.266 0.298 RESID 56 (S): CA 62.591 62.591 61.842 0.749 RESID 56 (S): CB 63.682 63.682 62.969 0.713 RESID 56 (S): H 8.744 8.744 8.447 0.297 RESID 57 (A): N 124.318 124.318 124.476 -0.158 RESID 57 (A): HA 4.107 4.107 4.079 0.028 RESID 57 (A): C 180.741 180.741 179.223 1.518 RESID 57 (A): CA 56.307 56.307 54.929 1.378 RESID 57 (A): CB 19.296 19.296 18.174 1.122 RESID 57 (A): H 7.638 7.638 7.777 -0.139 RESID 58 (L): N 118.543 118.543 117.559 0.984 RESID 58 (L): HA 3.974 3.974 3.873 0.101 RESID 58 (L): C 178.656 178.656 178.726 -0.070 RESID 58 (L): CA 59.108 59.108 57.576 1.532 RESID 58 (L): CB 42.838 42.838 41.954 0.884 RESID 58 (L): H 8.392 8.392 8.088 0.304 RESID 59 (S): N 110.851 110.851 110.536 0.315 RESID 59 (S): HA 4.122 4.122 4.184 -0.062 RESID 59 (S): C 174.223 174.223 175.073 -0.850 RESID 59 (S): CA 61.658 61.658 61.043 0.615 RESID 59 (S): CB 64.420 64.420 63.123 1.297 RESID 59 (S): H 7.832 7.832 7.928 -0.096 RESID 60 (K): N 118.073 118.073 121.149 -3.076 RESID 60 (K): HA 4.157 4.157 4.259 -0.102 RESID 60 (K): C 176.340 176.340 176.513 -0.173 RESID 60 (K): CA 57.565 57.565 57.418 0.147 RESID 60 (K): CB 33.415 33.415 32.883 0.532 RESID 60 (K): H 7.073 7.073 7.377 -0.304 RESID 61 (D): N 121.471 121.471 122.654 -1.183 RESID 61 (D): HA 4.697 4.697 4.717 -0.020 RESID 61 (D): C 174.671 174.671 176.253 -1.582 RESID 61 (D): CA 54.534 54.534 54.586 -0.052 RESID 61 (D): CB 43.767 43.767 41.346 2.421 RESID 61 (D): H 7.517 7.517 7.874 -0.357 RESID 62 (E): N 125.751 125.751 127.746 -1.995 RESID 62 (E): HA 3.910 3.910 3.865 0.045 RESID 62 (E): C 178.138 178.138 177.793 0.345 RESID 62 (E): CA 60.448 60.448 59.937 0.512 RESID 62 (E): CB 30.782 30.782 29.874 0.908 RESID 62 (E): H 8.682 8.682 8.652 0.030 RESID 63 (Q): N 117.838 117.838 116.944 0.894 RESID 63 (Q): HA 4.121 4.121 4.072 0.049 RESID 63 (Q): C 178.380 178.380 178.407 -0.027 RESID 63 (Q): CA 60.271 60.271 58.276 1.995 RESID 63 (Q): CB 29.815 29.815 27.973 1.842 RESID 63 (Q): H 8.064 8.064 8.635 -0.571 RESID 64 (I): N 121.112 121.112 121.252 -0.140 RESID 64 (I): HA 3.428 3.428 3.767 -0.339 RESID 64 (I): C 177.601 177.601 177.288 0.313 RESID 64 (I): CA 67.211 67.211 64.924 2.287 RESID 64 (I): CB 38.348 38.348 38.267 0.082 RESID 64 (I): H 8.421 8.421 7.252 1.169 RESID 65 (K): N 116.289 116.289 117.125 -0.836 RESID 65 (K): HA 4.088 4.088 4.546 -0.458 RESID 65 (K): C 178.269 178.269 177.619 0.650 RESID 65 (K): CA 59.040 59.040 57.727 1.313 RESID 65 (K): CB 33.345 33.345 31.993 1.352 RESID 65 (K): H 8.016 8.016 8.121 -0.105 RESID 66 (K): N 115.520 115.520 119.680 -4.160 RESID 66 (K): HA 4.324 4.324 4.218 0.106 RESID 66 (K): C 178.543 178.543 177.437 1.106 RESID 66 (K): CA 59.184 59.184 58.608 0.576 RESID 66 (K): CB 35.252 35.252 32.978 2.273 RESID 66 (K): H 7.764 7.764 7.842 -0.078 RESID 67 (E): N 115.048 115.048 115.251 -0.203 RESID 67 (E): HA 4.459 4.459 4.498 -0.039 RESID 67 (E): C 175.334 175.334 175.252 0.082 RESID 67 (E): CA 58.002 58.002 55.828 2.174 RESID 67 (E): CB 33.301 33.301 31.939 1.363 RESID 67 (E): H 8.331 8.331 8.030 0.301 RESID 68 (A): N 119.016 119.016 123.015 -3.999 RESID 68 (A): HA 5.003 5.003 5.033 -0.030 RESID 68 (A): C 174.999 174.999 175.264 -0.265 RESID 68 (A): CA 50.847 50.847 50.621 0.226 RESID 68 (A): CB 23.074 23.074 21.889 1.185 RESID 68 (A): H 7.870 7.870 8.126 -0.256 RESID 69 (R): N 122.196 122.196 123.571 -1.375 RESID 69 (R): HA 4.382 4.382 4.932 -0.550 RESID 69 (R): C 173.247 173.247 174.119 -0.872 RESID 69 (R): CA 56.591 56.591 54.834 1.757 RESID 69 (R): CB 33.540 33.540 32.520 1.020 RESID 69 (R): H 8.562 8.562 9.065 -0.503 RESID 70 (I): N 125.388 125.388 124.812 0.576 RESID 70 (I): HA 4.855 4.855 4.464 0.391 RESID 70 (I): C 174.775 174.775 174.847 -0.072 RESID 70 (I): CA 60.378 60.378 60.055 0.323 RESID 70 (I): CB 41.422 41.422 40.047 1.375 RESID 70 (I): H 8.211 8.211 8.454 -0.243 RESID 71 (N): N 126.356 126.356 123.667 2.689 RESID 71 (N): HA 5.169 5.169 4.967 0.202 RESID 71 (N): C 172.962 172.962 173.921 -0.959 RESID 71 (N): CA 52.569 52.569 51.209 1.360 RESID 71 (N): CB 42.743 42.743 41.646 1.097 RESID 71 (N): H 9.211 9.211 8.933 0.278 RESID 72 (V): N 119.007 119.007 123.121 -4.114 RESID 72 (V): HA 4.887 4.887 4.296 0.591 RESID 72 (V): C 175.226 175.226 175.801 -0.575 RESID 72 (V): CA 61.602 61.602 61.005 0.597 RESID 72 (V): CB 36.098 36.098 33.571 2.527 RESID 72 (V): H 8.300 8.300 8.472 -0.172 RESID 73 (T): N 123.404 123.404 121.133 2.271 RESID 73 (T): HA 4.684 4.684 4.653 0.031 RESID 73 (T): C 171.621 171.621 172.993 -1.372 RESID 73 (T): CA 62.043 62.043 61.514 0.529 RESID 73 (T): CB 72.668 72.668 70.777 1.891 RESID 73 (T): H 8.601 8.601 8.780 -0.179 RESID 74 (A): N 129.797 129.797 128.938 0.859 RESID 74 (A): HA 5.725 5.725 5.177 0.548 RESID 74 (A): C 176.399 176.399 175.761 0.638 RESID 74 (A): CA 50.702 50.702 50.755 -0.053 RESID 74 (A): CB 24.470 24.470 21.621 2.849 RESID 74 (A): H 10.017 10.017 8.577 1.440 RESID 75 (Y): N 119.098 119.098 121.988 -2.890 RESID 75 (Y): HA 4.612 4.612 4.814 -0.202 RESID 75 (Y): C 174.901 174.901 175.168 -0.267 RESID 75 (Y): CA 59.532 59.532 57.608 1.924 RESID 75 (Y): CB 41.521 41.521 40.820 0.701 RESID 75 (Y): H 8.929 8.929 8.675 0.254 RESID 76 (Q): N 130.882 130.882 124.454 6.428 RESID 76 (Q): HA 3.727 3.727 3.979 -0.252 RESID 76 (Q): C 176.768 176.768 175.157 1.611 RESID 76 (Q): CA 57.026 57.026 58.083 -1.056 RESID 76 (Q): CB 27.602 27.602 27.955 -0.353 RESID 76 (Q): H 10.082 10.082 9.086 0.996 RESID 77 (G): N 106.396 106.396 104.463 1.933 RESID 77 (G): C 173.173 173.173 172.827 0.346 RESID 77 (G): CA 46.664 46.664 45.101 1.563 RESID 77 (G): H 9.218 9.218 8.329 0.889 RESID 78 (K): N 121.088 121.088 121.114 -0.026 RESID 78 (K): HA 4.891 4.891 5.017 -0.126 RESID 78 (K): C 175.585 175.585 174.103 1.482 RESID 78 (K): CA 56.458 56.458 54.176 2.281 RESID 78 (K): CB 33.459 33.459 35.150 -1.691 RESID 78 (K): H 7.964 7.964 7.541 0.423 RESID 79 (V): N 122.912 122.912 119.370 3.542 RESID 79 (V): HA 4.309 4.309 5.055 -0.746 RESID 79 (V): C 172.662 172.662 173.264 -0.602 RESID 79 (V): CA 62.667 62.667 59.896 2.771 RESID 79 (V): CB 35.267 35.267 35.740 -0.474 RESID 79 (V): H 8.898 8.898 8.682 0.216 RESID 80 (L): N 131.036 131.036 129.103 1.933 RESID 80 (L): HA 4.937 4.937 5.527 -0.590 RESID 80 (L): C 174.406 174.406 174.467 -0.061 RESID 80 (L): CA 54.962 54.962 53.432 1.530 RESID 80 (L): CB 45.283 45.283 45.816 -0.533 RESID 80 (L): H 9.508 9.508 9.183 0.325 RESID 81 (L): N 124.583 124.583 127.465 -2.882 RESID 81 (L): HA 4.888 4.888 5.465 -0.577 RESID 81 (L): C 174.480 174.480 175.503 -1.023 RESID 81 (L): CA 53.850 53.850 53.279 0.571 RESID 81 (L): CB 44.127 44.127 44.357 -0.230 RESID 81 (L): H 8.364 8.364 9.260 -0.896 RESID 82 (V): N 113.407 113.407 117.211 -3.804 RESID 82 (V): HA 4.131 4.131 5.616 -1.485 RESID 82 (V): C 173.952 173.952 175.228 -1.276 RESID 82 (V): CA 58.973 58.973 58.825 0.148 RESID 82 (V): CB 35.546 35.546 34.884 0.662 RESID 82 (V): H 8.180 8.180 8.502 -0.322 RESID 83 (G): N 107.677 107.677 110.574 -2.897 RESID 83 (G): C 174.886 174.886 171.825 3.061 RESID 83 (G): CA 44.504 44.504 45.735 -1.231 RESID 83 (G): H 9.662 9.662 8.390 1.272 RESID 84 (Q): N 123.584 123.584 117.884 5.700 RESID 84 (Q): C 174.350 174.350 173.815 0.535 RESID 84 (Q): CA 56.850 56.850 54.907 1.942 RESID 84 (Q): CB 33.853 33.853 32.225 1.628 RESID 84 (Q): H 9.057 9.057 8.948 0.109 RESID 85 (S): N 114.430 114.430 118.970 -4.540 RESID 85 (S): CA 62.782 62.782 55.175 7.607 RESID 85 (S): CB 67.222 67.222 66.267 0.955 RESID 85 (S): H 8.366 8.366 8.537 -0.171 RESID 86 (P): HA 4.354 4.354 4.437 -0.083 RESID 86 (P): C 175.810 175.810 175.801 0.009 RESID 86 (P): CA 65.003 65.003 63.770 1.234 RESID 86 (P): CB 33.354 33.354 32.273 1.081 RESID 87 (N): N 112.562 112.562 116.982 -4.420 RESID 87 (N): HA 4.898 4.898 4.888 0.010 RESID 87 (N): C 175.699 175.699 175.055 0.644 RESID 87 (N): CA 53.244 53.244 52.086 1.158 RESID 87 (N): CB 42.290 42.290 40.941 1.349 RESID 87 (N): H 7.400 7.400 7.646 -0.246 RESID 88 (A): N 127.024 127.024 128.690 -1.666 RESID 88 (A): HA 4.042 4.042 4.141 -0.099 RESID 88 (A): C 179.540 179.540 178.844 0.696 RESID 88 (A): CA 55.607 55.607 54.565 1.042 RESID 88 (A): CB 19.528 19.528 18.718 0.810 RESID 88 (A): H 9.111 9.111 8.843 0.268 RESID 89 (E): N 120.709 120.709 119.153 1.556 RESID 89 (E): HA 4.060 4.060 4.039 0.021 RESID 89 (E): C 179.667 179.667 178.864 0.803 RESID 89 (E): CA 60.707 60.707 59.203 1.504 RESID 89 (E): CB 29.721 29.721 28.775 0.946 RESID 89 (E): H 8.527 8.527 8.933 -0.406 RESID 90 (L): N 119.223 119.223 119.932 -0.709 RESID 90 (L): HA 3.940 3.940 4.037 -0.097 RESID 90 (L): C 178.643 178.643 179.296 -0.653 RESID 90 (L): CA 58.650 58.650 57.600 1.050 RESID 90 (L): CB 41.765 41.765 41.968 -0.203 RESID 90 (L): H 7.949 7.949 7.490 0.459 RESID 91 (S): N 112.668 112.668 114.777 -2.109 RESID 91 (S): HA 3.942 3.942 4.127 -0.185 RESID 91 (S): C 175.678 175.678 176.429 -0.751 RESID 91 (S): CA 61.372 61.372 61.585 -0.213 RESID 91 (S): CB 63.564 63.564 62.456 1.108 RESID 91 (S): H 6.922 6.922 7.599 -0.677 RESID 92 (A): N 122.203 122.203 124.716 -2.513 RESID 92 (A): HA 3.862 3.862 4.044 -0.182 RESID 92 (A): C 180.831 180.831 179.065 1.766 RESID 92 (A): CA 56.045 56.045 55.280 0.765 RESID 92 (A): CB 18.894 18.894 18.164 0.730 RESID 92 (A): H 7.787 7.787 8.639 -0.852 RESID 93 (R): N 120.613 120.613 119.547 1.066 RESID 93 (R): HA 4.026 4.026 4.151 -0.125 RESID 93 (R): C 177.924 177.924 178.188 -0.264 RESID 93 (R): CA 60.429 60.429 59.178 1.251 RESID 93 (R): CB 31.583 31.583 30.234 1.349 RESID 93 (R): H 8.112 8.112 8.071 0.041 RESID 94 (A): N 121.200 121.200 121.887 -0.687 RESID 94 (A): HA 3.754 3.754 3.946 -0.192 RESID 94 (A): C 178.440 178.440 179.008 -0.568 RESID 94 (A): CA 56.029 56.029 55.280 0.749 RESID 94 (A): CB 19.176 19.176 18.159 1.017 RESID 94 (A): H 8.101 8.101 8.327 -0.226 RESID 95 (K): N 116.685 116.685 119.191 -2.506 RESID 95 (K): HA 3.641 3.641 3.848 -0.207 RESID 95 (K): C 177.153 177.153 178.600 -1.447 RESID 95 (K): CA 61.094 61.094 59.744 1.350 RESID 95 (K): CB 33.135 33.135 32.366 0.769 RESID 95 (K): H 7.599 7.599 8.053 -0.454 RESID 96 (Q): N 118.337 118.337 117.234 1.103 RESID 96 (Q): HA 3.946 3.946 4.057 -0.111 RESID 96 (Q): C 179.334 179.334 178.909 0.425 RESID 96 (Q): CA 59.940 59.940 58.562 1.378 RESID 96 (Q): CB 29.294 29.294 28.476 0.818 RESID 96 (Q): H 7.754 7.754 7.815 -0.061 RESID 97 (I): N 120.633 120.633 120.415 0.218 RESID 97 (I): C 179.622 179.622 177.511 2.111 RESID 97 (I): CA 66.266 66.266 63.827 2.439 RESID 97 (I): CB 39.275 39.275 37.785 1.490 RESID 97 (I): H 8.566 8.566 7.904 0.662 RESID 98 (A): N 122.084 122.084 121.980 0.104 RESID 98 (A): HA 3.883 3.883 3.999 -0.116 RESID 98 (A): C 177.663 177.663 178.628 -0.965 RESID 98 (A): CA 56.537 56.537 54.866 1.671 RESID 98 (A): CB 20.412 20.412 19.289 1.123 RESID 98 (A): H 8.268 8.268 8.054 0.214 RESID 99 (M): N 112.053 112.053 114.683 -2.630 RESID 99 (M): HA 3.886 3.886 4.393 -0.507 RESID 99 (M): C 177.095 177.095 178.056 -0.961 RESID 99 (M): CA 58.750 58.750 57.023 1.727 RESID 99 (M): CB 34.591 34.591 33.907 0.684 RESID 100 (G): N 104.372 104.372 109.113 -4.741 RESID 100 (G): C 174.134 174.134 173.784 0.350 RESID 100 (G): CA 45.739 45.739 45.094 0.645 RESID 100 (G): H 7.509 7.509 7.812 -0.303 RESID 101 (V): N 122.787 122.787 122.634 0.153 RESID 101 (V): HA 3.795 3.795 4.179 -0.384 RESID 101 (V): C 175.927 175.927 174.400 1.527 RESID 101 (V): CA 63.507 63.507 61.977 1.530 RESID 101 (V): CB 32.522 32.522 32.675 -0.152 RESID 101 (V): H 7.289 7.289 8.231 -0.942 RESID 102 (D): N 129.235 129.235 127.468 1.767 RESID 102 (D): HA 4.265 4.265 4.698 -0.433 RESID 102 (D): C 175.482 175.482 176.637 -1.155 RESID 102 (D): CA 57.152 57.152 54.448 2.704 RESID 102 (D): CB 41.565 41.565 41.968 -0.403 RESID 102 (D): H 8.546 8.546 8.463 0.083 RESID 103 (G): N 113.812 113.812 111.631 2.181 RESID 103 (G): C 173.605 173.605 173.975 -0.370 RESID 103 (G): CA 45.623 45.623 45.761 -0.138 RESID 103 (G): H 8.500 8.500 8.429 0.071 RESID 104 (A): N 122.115 122.115 124.089 -1.974 RESID 104 (A): HA 4.270 4.270 4.384 -0.114 RESID 104 (A): C 175.845 175.845 177.145 -1.300 RESID 104 (A): CA 52.204 52.204 51.995 0.209 RESID 104 (A): CB 19.199 19.199 18.714 0.485 RESID 104 (A): H 7.714 7.714 7.571 0.143 RESID 105 (N): N 123.360 123.360 123.455 -0.095 RESID 105 (N): HA 4.791 4.791 4.639 0.152 RESID 105 (N): C 176.087 176.087 175.169 0.918 RESID 105 (N): CA 55.426 55.426 54.827 0.599 RESID 105 (N): CB 40.684 40.684 39.796 0.888 RESID 105 (N): H 9.144 9.144 8.503 0.641 RESID 106 (E): N 118.819 118.819 117.692 1.127 RESID 106 (E): HA 4.877 4.877 4.386 0.491 RESID 106 (E): C 174.076 174.076 173.831 0.245 RESID 106 (E): CA 56.775 56.775 55.223 1.552 RESID 106 (E): CB 34.853 34.853 33.641 1.212 RESID 106 (E): H 7.725 7.725 8.097 -0.372 RESID 107 (V): N 122.777 122.777 122.226 0.551 RESID 107 (V): C 174.360 174.360 173.982 0.378 RESID 107 (V): CA 61.740 61.740 60.517 1.222 RESID 107 (V): CB 35.769 35.769 33.626 2.143 RESID 107 (V): H 8.681 8.681 8.123 0.558 RESID 108 (Y): N 128.545 128.545 127.656 0.889 RESID 108 (Y): C 174.442 174.442 173.774 0.668 RESID 108 (Y): CA 57.327 57.327 56.401 0.926 RESID 108 (Y): CB 40.611 40.611 40.434 0.177 RESID 108 (Y): H 9.594 9.594 8.953 0.641 RESID 109 (N): N 121.787 121.787 123.198 -1.411 RESID 109 (N): HA 4.892 4.892 5.504 -0.612 RESID 109 (N): C 174.608 174.608 174.378 0.230 RESID 109 (N): CA 52.984 52.984 52.499 0.485 RESID 109 (N): CB 39.208 39.208 40.978 -1.770 RESID 109 (N): H 8.899 8.899 8.879 0.020 RESID 110 (E): N 126.212 126.212 128.333 -2.121 RESID 110 (E): C 174.859 174.859 174.527 0.332 RESID 110 (E): CA 54.985 54.985 54.984 0.001 RESID 110 (E): CB 30.059 30.059 32.932 -2.873 RESID 110 (E): H 8.586 8.586 9.173 -0.587 RESID 111 (I): N 120.638 120.638 125.361 -4.723 RESID 111 (I): HA 3.385 3.385 4.557 -1.172 RESID 111 (I): C 177.395 177.395 176.096 1.299 RESID 111 (I): CA 64.041 64.041 58.734 5.307 RESID 111 (I): CB 38.786 38.786 38.962 -0.176 RESID 111 (I): H 7.510 7.510 8.657 -1.147 RESID 112 (R): N 128.288 128.288 122.651 5.637 RESID 112 (R): C 175.255 175.255 176.628 -1.373 RESID 112 (R): CA 53.742 53.742 57.552 -3.810 RESID 112 (R): CB 31.351 31.351 30.349 1.002 RESID 112 (R): H 8.382 8.382 8.606 -0.224 RESID 113 (Q): N 121.245 121.245 119.604 1.641 RESID 113 (Q): HA 4.960 4.960 4.246 0.714 RESID 113 (Q): C 176.722 176.722 175.264 1.458 RESID 113 (Q): CA 56.227 56.227 55.914 0.313 RESID 113 (Q): CB 29.898 29.898 27.899 1.999 RESID 113 (Q): H 8.565 8.565 7.945 0.620 RESID 114 (G): N 115.185 115.185 112.892 2.293 RESID 114 (G): C 171.061 171.061 172.128 -1.067 RESID 114 (G): CA 45.317 45.317 44.441 0.876 RESID 114 (G): H 8.151 8.151 7.843 0.308 RESID 115 (Q): N 115.852 115.852 121.176 -5.324 RESID 115 (Q): HA 4.484 4.484 4.807 -0.323 RESID 115 (Q): CA 54.033 54.033 53.629 0.404 RESID 115 (Q): CB 29.558 29.558 29.196 0.362 RESID 115 (Q): H 7.903 7.903 8.227 -0.324 RESID 116 (P): C 177.337 177.337 176.216 1.121 RESID 116 (P): CA 64.336 64.336 62.824 1.512 RESID 116 (P): CB 33.714 33.714 32.224 1.490 RESID 117 (I): N 118.035 118.035 117.549 0.486 RESID 117 (I): HA 4.245 4.245 4.167 0.078 RESID 117 (I): C 175.481 175.481 176.373 -0.892 RESID 117 (I): CA 62.714 62.714 61.409 1.305 RESID 117 (I): CB 39.312 39.312 39.280 0.032 RESID 117 (I): H 7.235 7.235 8.900 -1.665 RESID 118 (G): N 106.683 106.683 105.215 1.468 RESID 118 (G): C 174.367 174.367 173.509 0.858 RESID 118 (G): CA 44.869 44.869 44.982 -0.113 RESID 118 (G): H 8.117 8.117 8.138 -0.021 RESID 119 (L): N 118.761 118.761 119.255 -0.494 RESID 119 (L): HA 4.072 4.072 4.320 -0.248 RESID 119 (L): C 180.666 180.666 178.768 1.898 RESID 119 (L): CA 58.816 58.816 57.773 1.043 RESID 119 (L): CB 43.027 43.027 41.517 1.510 RESID 119 (L): H 8.388 8.388 8.478 -0.090 RESID 120 (G): N 109.088 109.088 108.507 0.581 RESID 120 (G): C 177.039 177.039 175.990 1.049 RESID 120 (G): CA 47.986 47.986 47.345 0.641 RESID 120 (G): H 8.921 8.921 8.662 0.259 RESID 121 (E): N 123.826 123.826 121.574 2.252 RESID 121 (E): HA 4.127 4.127 4.186 -0.059 RESID 121 (E): C 178.795 178.795 178.604 0.191 RESID 121 (E): CA 60.744 60.744 58.360 2.384 RESID 121 (E): CB 30.620 30.620 28.957 1.663 RESID 121 (E): H 8.173 8.173 8.405 -0.232 RESID 122 (A): N 122.626 122.626 123.360 -0.734 RESID 122 (A): HA 4.205 4.205 4.011 0.194 RESID 122 (A): C 180.721 180.721 179.803 0.918 RESID 122 (A): CA 56.059 56.059 55.076 0.983 RESID 122 (A): CB 19.080 19.080 18.391 0.689 RESID 122 (A): H 8.443 8.443 8.159 0.284 RESID 123 (S): N 114.755 114.755 113.732 1.023 RESID 123 (S): HA 4.381 4.381 4.145 0.236 RESID 123 (S): C 177.353 177.353 176.607 0.746 RESID 123 (S): CA 62.656 62.656 62.575 0.081 RESID 123 (S): CB 63.438 63.438 62.894 0.544 RESID 123 (S): H 8.349 8.349 8.226 0.123 RESID 124 (N): N 122.791 122.791 119.205 3.586 RESID 124 (N): HA 4.669 4.669 4.775 -0.106 RESID 124 (N): C 176.973 176.973 177.179 -0.206 RESID 124 (N): CA 57.570 57.570 55.245 2.325 RESID 124 (N): CB 39.520 39.520 38.408 1.112 RESID 124 (N): H 7.759 7.759 7.586 0.173 RESID 125 (D): N 121.109 121.109 121.007 0.102 RESID 125 (D): HA 4.448 4.448 4.381 0.067 RESID 125 (D): C 178.314 178.314 178.310 0.004 RESID 125 (D): CA 58.905 58.905 57.944 0.961 RESID 125 (D): CB 40.895 40.895 40.830 0.065 RESID 125 (D): H 8.176 8.176 8.718 -0.542 RESID 126 (T): N 115.915 115.915 115.941 -0.026 RESID 126 (T): HA 3.987 3.987 4.131 -0.144 RESID 126 (T): C 176.741 176.741 176.338 0.403 RESID 126 (T): CA 67.650 67.650 66.314 1.336 RESID 126 (T): CB 69.683 69.683 68.308 1.375 RESID 126 (T): H 7.896 7.896 8.139 -0.243 RESID 127 (W): N 124.991 124.991 124.347 0.644 RESID 127 (W): HA 4.431 4.431 4.306 0.125 RESID 127 (W): C 178.246 178.246 177.739 0.507 RESID 127 (W): CA 61.962 61.962 59.807 2.155 RESID 127 (W): CB 29.875 29.875 29.552 0.323 RESID 127 (W): H 7.885 7.885 7.516 0.369 RESID 128 (I): N 121.564 121.564 119.478 2.086 RESID 128 (I): HA 3.294 3.294 2.965 0.329 RESID 128 (I): C 177.992 177.992 177.720 0.272 RESID 128 (I): CA 67.452 67.452 65.573 1.879 RESID 128 (I): CB 38.461 38.461 37.975 0.486 RESID 128 (I): H 8.767 8.767 8.609 0.158 RESID 129 (T): N 118.077 118.077 116.056 2.021 RESID 129 (T): HA 3.450 3.450 3.869 -0.419 RESID 129 (T): C 175.846 175.846 176.558 -0.712 RESID 129 (T): CA 68.366 68.366 67.475 0.891 RESID 129 (T): CB 69.176 69.176 68.524 0.652 RESID 129 (T): H 8.748 8.748 8.444 0.304 RESID 130 (T): N 116.905 116.905 117.851 -0.946 RESID 130 (T): HA 3.783 3.783 4.029 -0.246 RESID 130 (T): C 176.583 176.583 175.971 0.612 RESID 130 (T): CA 67.805 67.805 66.270 1.535 RESID 130 (T): CB 69.648 69.648 68.504 1.144 RESID 130 (T): H 8.059 8.059 7.935 0.124 RESID 131 (K): N 124.221 124.221 121.615 2.606 RESID 131 (K): HA 3.904 3.904 3.959 -0.055 RESID 131 (K): C 179.483 179.483 178.899 0.584 RESID 131 (K): CA 59.847 59.847 59.231 0.616 RESID 131 (K): CB 32.891 32.891 31.634 1.257 RESID 131 (K): H 8.146 8.146 7.650 0.496 RESID 132 (V): N 120.235 120.235 116.896 3.339 RESID 132 (V): HA 3.349 3.349 3.586 -0.236 RESID 132 (V): C 178.101 178.101 177.380 0.721 RESID 132 (V): CA 68.299 68.299 66.478 1.821 RESID 132 (V): CB 32.609 32.609 31.607 1.002 RESID 132 (V): H 9.176 9.176 8.146 1.030 RESID 133 (R): N 117.544 117.544 119.668 -2.124 RESID 133 (R): HA 3.797 3.797 3.957 -0.160 RESID 133 (R): C 178.925 178.925 178.103 0.822 RESID 133 (R): CA 61.552 61.552 59.545 2.006 RESID 133 (R): CB 31.128 31.128 29.761 1.367 RESID 133 (R): H 8.690 8.690 8.048 0.642 RESID 134 (S): N 113.254 113.254 116.664 -3.410 RESID 134 (S): HA 4.210 4.210 4.213 -0.003 RESID 134 (S): C 176.870 176.870 177.002 -0.132 RESID 134 (S): CA 62.751 62.751 61.923 0.827 RESID 134 (S): CB 63.623 63.623 62.655 0.968 RESID 134 (S): H 8.074 8.074 8.293 -0.219 RESID 135 (Q): N 120.359 120.359 120.354 0.005 RESID 135 (Q): HA 4.130 4.130 4.054 0.076 RESID 135 (Q): C 179.464 179.464 178.712 0.752 RESID 135 (Q): CA 58.853 58.853 58.569 0.284 RESID 135 (Q): CB 29.922 29.922 28.904 1.018 RESID 135 (Q): H 7.944 7.944 8.174 -0.230 RESID 136 (L): N 120.435 120.435 121.255 -0.820 RESID 136 (L): C 178.802 178.802 179.748 -0.946 RESID 136 (L): CA 59.153 59.153 58.185 0.968 RESID 136 (L): CB 42.362 42.362 41.981 0.381 RESID 136 (L): H 8.456 8.456 8.091 0.365 RESID 137 (L): N 116.989 116.989 118.890 -1.901 RESID 137 (L): HA 4.189 4.189 4.093 0.096 RESID 137 (L): C 178.647 178.647 178.930 -0.283 RESID 137 (L): CA 58.269 58.269 57.054 1.215 RESID 137 (L): CB 43.184 43.184 41.227 1.957 RESID 137 (L): H 7.714 7.714 8.259 -0.545 RESID 138 (T): N 107.380 107.380 112.984 -5.604 RESID 138 (T): HA 4.276 4.276 4.083 0.193 RESID 138 (T): C 174.668 174.668 174.548 0.120 RESID 138 (T): CA 63.230 63.230 64.588 -1.358 RESID 138 (T): CB 70.329 70.329 68.879 1.450 RESID 138 (T): H 7.450 7.450 7.639 -0.189 RESID 139 (S): N 115.703 115.703 117.279 -1.576 RESID 139 (S): HA 4.486 4.486 4.499 -0.013 RESID 139 (S): C 175.546 175.546 174.540 1.006 RESID 139 (S): CA 58.670 58.670 58.147 0.523 RESID 139 (S): CB 65.182 65.182 63.402 1.780 RESID 139 (S): H 7.221 7.221 7.447 -0.226 RESID 140 (D): N 126.239 126.239 126.745 -0.506 RESID 140 (D): HA 4.566 4.566 4.281 0.285 RESID 140 (D): C 176.755 176.755 176.906 -0.151 RESID 140 (D): CA 56.569 56.569 56.455 0.114 RESID 140 (D): CB 41.422 41.422 40.965 0.457 RESID 140 (D): H 8.824 8.824 8.867 -0.043 RESID 141 (L): N 117.979 117.979 115.883 2.096 RESID 141 (L): HA 4.225 4.225 4.269 -0.044 RESID 141 (L): C 176.879 176.879 176.876 0.003 RESID 141 (L): CA 56.843 56.843 54.991 1.852 RESID 141 (L): CB 44.608 44.608 41.680 2.928 RESID 141 (L): H 8.134 8.134 7.587 0.547 RESID 142 (V): N 112.212 112.212 119.992 -7.780 RESID 142 (V): HA 4.456 4.456 4.159 0.297 RESID 142 (V): C 175.487 175.487 175.891 -0.404 RESID 142 (V): CA 61.586 61.586 60.950 0.636 RESID 142 (V): CB 34.917 34.917 31.953 2.964 RESID 142 (V): H 7.050 7.050 7.666 -0.616 RESID 143 (K): N 125.343 125.343 128.151 -2.808 RESID 143 (K): C 177.272 177.272 176.542 0.730 RESID 143 (K): CA 57.832 57.832 56.464 1.368 RESID 143 (K): CB 33.036 33.036 32.844 0.191 RESID 143 (K): H 8.486 8.486 8.089 0.397 RESID 144 (S): N 119.014 119.014 116.965 2.049 RESID 144 (S): C 175.271 175.271 175.324 -0.053 RESID 144 (S): CA 61.452 61.452 60.608 0.844 RESID 144 (S): CB 63.947 63.947 63.277 0.670 RESID 144 (S): H 8.516 8.516 8.569 -0.053 RESID 145 (S): N 115.671 115.671 117.465 -1.794 RESID 145 (S): HA 4.371 4.371 4.527 -0.156 RESID 145 (S): C 174.636 174.636 173.447 1.189 RESID 145 (S): CA 60.795 60.795 58.102 2.693 RESID 145 (S): CB 64.536 64.536 61.896 2.640 RESID 145 (S): H 8.111 8.111 8.258 -0.147 RESID 146 (N): N 120.680 120.680 119.244 1.436 RESID 146 (N): HA 4.924 4.924 4.777 0.147 RESID 146 (N): C 173.188 173.188 174.177 -0.989 RESID 146 (N): CA 53.982 53.982 53.085 0.897 RESID 146 (N): CB 39.738 39.738 40.373 -0.636 RESID 146 (N): H 8.301 8.301 7.857 0.444 RESID 147 (V): N 117.770 117.770 119.604 -1.834 RESID 147 (V): HA 4.583 4.583 4.525 0.058 RESID 147 (V): C 174.671 174.671 174.389 0.282 RESID 147 (V): CA 62.228 62.228 60.081 2.147 RESID 147 (V): CB 35.257 35.257 34.611 0.646 RESID 147 (V): H 7.519 7.519 7.764 -0.245 RESID 148 (K): N 128.488 128.488 128.720 -0.232 RESID 148 (K): HA 4.608 4.608 4.576 0.032 RESID 148 (K): C 174.586 174.586 174.331 0.255 RESID 148 (K): CA 55.919 55.919 54.898 1.021 RESID 148 (K): CB 35.958 35.958 32.828 3.130 RESID 148 (K): H 8.852 8.852 8.817 0.035 RESID 149 (V): N 124.716 124.716 125.716 -1.000 RESID 149 (V): HA 4.738 4.738 5.459 -0.721 RESID 149 (V): C 175.194 175.194 174.742 0.452 RESID 149 (V): CA 61.916 61.916 60.305 1.611 RESID 149 (V): CB 35.831 35.831 33.970 1.861 RESID 149 (V): H 8.398 8.398 8.460 -0.062 RESID 150 (T): N 122.209 122.209 124.342 -2.133 RESID 150 (T): HA 4.481 4.481 4.706 -0.225 RESID 150 (T): C 171.249 171.249 173.190 -1.941 RESID 150 (T): CA 62.736 62.736 61.409 1.327 RESID 150 (T): CB 72.174 72.174 71.651 0.523 RESID 150 (T): H 8.568 8.568 8.928 -0.360 RESID 151 (T): N 123.096 123.096 125.008 -1.912 RESID 151 (T): HA 5.444 5.444 4.923 0.521 RESID 151 (T): C 173.987 173.987 173.144 0.843 RESID 151 (T): CA 63.147 63.147 62.092 1.055 RESID 151 (T): CB 70.199 70.199 69.773 0.425 RESID 151 (T): H 7.918 7.918 9.072 -1.154 RESID 152 (E): N 126.410 126.410 126.336 0.074 RESID 152 (E): CA 55.349 55.349 54.441 0.908 RESID 152 (E): CB 34.084 34.084 32.855 1.229 RESID 152 (E): H 9.248 9.248 9.158 0.090 RESID 153 (N): HA 4.427 4.427 4.376 0.051 RESID 153 (N): C 176.914 176.914 174.802 2.112 RESID 153 (N): CA 53.304 53.304 54.636 -1.332 RESID 153 (N): CB 38.376 38.376 37.512 0.864 RESID 154 (G): N 105.279 105.279 100.984 4.295 RESID 154 (G): C 170.905 170.905 172.863 -1.958 RESID 154 (G): CA 46.791 46.791 45.105 1.686 RESID 154 (G): H 9.426 9.426 8.629 0.797 RESID 155 (E): N 122.830 122.830 120.693 2.137 RESID 155 (E): C 173.770 173.770 174.611 -0.841 RESID 155 (E): CA 55.292 55.292 54.871 0.421 RESID 155 (E): CB 31.208 31.208 32.931 -1.723 RESID 155 (E): H 7.742 7.742 8.129 -0.387 RESID 156 (V): N 127.366 127.366 126.672 0.694 RESID 156 (V): HA 4.357 4.357 4.957 -0.600 RESID 156 (V): C 173.759 173.759 173.538 0.221 RESID 156 (V): CA 62.607 62.607 60.163 2.444 RESID 156 (V): CB 34.441 34.441 34.559 -0.117 RESID 156 (V): H 8.452 8.452 8.455 -0.003 RESID 157 (F): N 125.804 125.804 129.239 -3.435 RESID 157 (F): C 175.407 175.407 173.636 1.771 RESID 157 (F): CA 56.953 56.953 55.337 1.616 RESID 157 (F): CB 42.634 42.634 42.295 0.339 RESID 157 (F): H 9.672 9.672 9.291 0.381 RESID 158 (L): N 119.140 119.140 127.523 -8.383 RESID 158 (L): C 174.102 174.102 175.554 -1.452 RESID 158 (L): CA 53.165 53.165 53.860 -0.695 RESID 158 (L): CB 46.561 46.561 46.631 -0.070 RESID 158 (L): H 7.509 7.509 9.356 -1.847 RESID 159 (M): N 119.471 119.471 120.450 -0.979 RESID 159 (M): HA 4.143 4.143 4.752 -0.609 RESID 159 (M): C 173.915 173.915 174.208 -0.293 RESID 159 (M): CA 54.937 54.937 54.805 0.132 RESID 159 (M): CB 39.588 39.588 37.765 1.823 RESID 160 (G): N 108.581 108.581 109.806 -1.225 RESID 160 (G): C 171.109 171.109 171.779 -0.670 RESID 160 (G): CA 45.663 45.663 44.763 0.900 RESID 160 (G): H 8.259 8.259 8.080 0.179 RESID 161 (L): N 124.573 124.573 122.078 2.495 RESID 161 (L): HA 5.339 5.339 5.177 0.162 RESID 161 (L): C 175.915 175.915 175.766 0.149 RESID 161 (L): CA 55.199 55.199 53.731 1.468 RESID 161 (L): CB 44.401 44.401 42.978 1.423 RESID 161 (L): H 7.557 7.557 8.053 -0.496 RESID 162 (V): N 116.068 116.068 119.435 -3.367 RESID 162 (V): HA 4.872 4.872 4.621 0.251 RESID 162 (V): C 176.196 176.196 174.944 1.252 RESID 162 (V): CA 59.465 59.465 59.232 0.233 RESID 162 (V): CB 38.054 38.054 34.553 3.501 RESID 162 (V): H 8.074 8.074 8.975 -0.901 RESID 163 (T): N 110.506 110.506 110.746 -0.240 RESID 163 (T): HA 4.904 4.904 4.810 0.094 RESID 163 (T): C 176.154 176.154 175.914 0.240 RESID 163 (T): CA 61.435 61.435 60.224 1.211 RESID 163 (T): CB 72.267 72.267 70.891 1.376 RESID 163 (T): H 8.404 8.404 9.410 -1.006 RESID 164 (E): N 120.861 120.861 121.915 -1.054 RESID 164 (E): HA 3.834 3.834 4.167 -0.333 RESID 164 (E): C 179.011 179.011 178.799 0.212 RESID 164 (E): CA 61.681 61.681 60.590 1.091 RESID 164 (E): CB 30.191 30.191 28.475 1.716 RESID 164 (E): H 9.096 9.096 9.166 -0.070 RESID 165 (R): N 118.341 118.341 119.834 -1.493 RESID 165 (R): HA 4.021 4.021 4.066 -0.045 RESID 165 (R): C 179.511 179.511 178.817 0.694 RESID 165 (R): CA 60.433 60.433 58.540 1.893 RESID 165 (R): CB 31.087 31.087 29.335 1.752 RESID 165 (R): H 8.291 8.291 8.320 -0.029 RESID 166 (E): N 121.042 121.042 119.909 1.133 RESID 166 (E): HA 3.788 3.788 4.023 -0.235 RESID 166 (E): C 177.706 177.706 178.855 -1.149 RESID 166 (E): CA 59.949 59.949 59.798 0.151 RESID 166 (E): CB 31.872 31.872 29.397 2.475 RESID 166 (E): H 7.553 7.553 7.707 -0.154 RESID 167 (A): N 120.640 120.640 122.963 -2.323 RESID 167 (A): HA 3.272 3.272 3.959 -0.687 RESID 167 (A): C 180.024 180.024 179.325 0.699 RESID 167 (A): CA 55.641 55.641 55.653 -0.012 RESID 167 (A): CB 21.064 21.064 18.573 2.491 RESID 167 (A): H 8.259 8.259 8.820 -0.561 RESID 168 (K): N 117.065 117.065 119.175 -2.110 RESID 168 (K): HA 3.973 3.973 3.952 0.021 RESID 168 (K): C 178.704 178.704 178.629 0.075 RESID 168 (K): CA 59.996 59.996 58.825 1.171 RESID 168 (K): CB 33.356 33.356 32.208 1.148 RESID 168 (K): H 7.535 7.535 8.421 -0.886 RESID 169 (A): N 120.746 120.746 121.492 -0.746 RESID 169 (A): HA 4.188 4.188 4.093 0.095 RESID 169 (A): C 179.694 179.694 179.452 0.242 RESID 169 (A): CA 55.795 55.795 54.988 0.807 RESID 169 (A): CB 19.795 19.795 17.992 1.803 RESID 169 (A): H 7.580 7.580 7.787 -0.207 RESID 170 (A): N 118.980 118.980 121.722 -2.742 RESID 170 (A): HA 3.865 3.865 3.870 -0.005 RESID 170 (A): C 178.507 178.507 179.143 -0.636 RESID 170 (A): CA 56.023 56.023 55.054 0.969 RESID 170 (A): CB 19.204 19.204 18.503 0.701 RESID 170 (A): H 8.769 8.769 8.300 0.469 RESID 171 (A): N 118.298 118.298 120.482 -2.184 RESID 171 (A): HA 3.869 3.869 3.804 0.065 RESID 171 (A): C 179.203 179.203 178.965 0.238 RESID 171 (A): CA 56.351 56.351 54.894 1.457 RESID 171 (A): CB 19.188 19.188 18.073 1.115 RESID 171 (A): H 7.925 7.925 8.101 -0.176 RESID 172 (D): N 118.848 118.848 119.938 -1.090 RESID 172 (D): HA 4.239 4.239 4.365 -0.126 RESID 172 (D): C 179.525 179.525 178.660 0.865 RESID 172 (D): CA 58.445 58.445 57.645 0.800 RESID 172 (D): CB 42.059 42.059 40.979 1.080 RESID 172 (D): H 8.117 8.117 8.072 0.045 RESID 173 (I): N 120.033 120.033 119.575 0.458 RESID 173 (I): HA 3.509 3.509 3.769 -0.260 RESID 173 (I): C 179.201 179.201 178.087 1.114 RESID 173 (I): CA 66.398 66.398 62.251 4.147 RESID 173 (I): CB 39.670 39.670 36.563 3.107 RESID 173 (I): H 8.240 8.240 8.263 -0.023 RESID 174 (A): N 120.173 120.173 122.445 -2.272 RESID 174 (A): HA 3.886 3.886 4.008 -0.122 RESID 174 (A): C 177.672 177.672 178.752 -1.080 RESID 174 (A): CA 56.380 56.380 55.160 1.220 RESID 174 (A): CB 20.197 20.197 18.286 1.911 RESID 174 (A): H 8.197 8.197 8.116 0.081 RESID 175 (S): N 108.010 108.010 112.711 -4.701 RESID 175 (S): C 174.965 174.965 175.432 -0.467 RESID 175 (S): CA 61.762 61.762 60.620 1.142 RESID 175 (S): CB 64.079 64.079 63.477 0.602 RESID 175 (S): H 7.974 7.974 7.608 0.366 RESID 176 (R): N 119.407 119.407 121.135 -1.728 RESID 176 (R): HA 4.356 4.356 4.231 0.125 RESID 176 (R): C 176.356 176.356 176.645 -0.289 RESID 176 (R): CA 57.232 57.232 57.196 0.036 RESID 176 (R): CB 31.991 31.991 31.002 0.989 RESID 176 (R): H 7.106 7.106 7.511 -0.405 RESID 177 (V): N 123.370 123.370 122.793 0.577 RESID 177 (V): HA 3.813 3.813 3.965 -0.152 RESID 177 (V): C 176.045 176.045 174.946 1.099 RESID 177 (V): CA 64.456 64.456 63.101 1.355 RESID 177 (V): CB 32.353 32.353 31.636 0.717 RESID 177 (V): H 7.164 7.164 8.033 -0.869 RESID 178 (S): N 124.502 124.502 122.852 1.650 RESID 178 (S): HA 4.134 4.134 4.558 -0.424 RESID 178 (S): C 174.839 174.839 174.958 -0.119 RESID 178 (S): CA 61.111 61.111 58.476 2.635 RESID 178 (S): CB 63.956 63.956 63.630 0.326 RESID 178 (S): H 8.614 8.614 8.440 0.174 RESID 179 (G): N 113.033 113.033 113.322 -0.289 RESID 179 (G): C 174.218 174.218 173.950 0.268 RESID 179 (G): CA 45.624 45.624 44.800 0.824 RESID 179 (G): H 8.641 8.641 8.730 -0.089 RESID 180 (V): N 120.308 120.308 122.316 -2.008 RESID 180 (V): C 177.308 177.308 177.173 0.135 RESID 180 (V): CA 65.359 65.359 62.137 3.222 RESID 180 (V): CB 33.044 33.044 32.769 0.275 RESID 180 (V): H 7.420 7.420 7.923 -0.503 RESID 181 (K): N 128.378 128.378 127.565 0.813 RESID 181 (K): HA 4.248 4.248 4.321 -0.073 RESID 181 (K): CA 58.138 58.138 57.083 1.055 RESID 181 (K): CB 35.204 35.204 33.362 1.842 RESID 181 (K): H 9.219 9.219 8.463 0.756 RESID 182 (R): N 116.903 116.903 118.104 -1.201 RESID 182 (R): C 172.453 172.453 173.000 -0.547 RESID 182 (R): CA 56.369 56.369 55.950 0.419 RESID 182 (R): CB 34.045 34.045 34.388 -0.343 RESID 182 (R): H 7.368 7.368 7.818 -0.450 RESID 183 (V): N 124.241 124.241 124.777 -0.536 RESID 183 (V): HA 4.788 4.788 5.201 -0.413 RESID 183 (V): C 174.415 174.415 174.834 -0.419 RESID 183 (V): CA 61.776 61.776 59.737 2.039 RESID 183 (V): CB 35.232 35.232 34.733 0.499 RESID 183 (V): H 8.585 8.585 8.574 0.011 RESID 184 (T): N 127.394 127.394 126.720 0.674 RESID 184 (T): C 173.659 173.659 172.757 0.902 RESID 184 (T): CA 62.080 62.080 61.709 0.371 RESID 184 (T): CB 70.757 70.757 68.599 2.158 RESID 184 (T): H 9.265 9.265 8.913 0.352 RESID 185 (T): N 116.034 116.034 119.907 -3.873 RESID 185 (T): HA 4.295 4.295 5.112 -0.817 RESID 185 (T): C 172.793 172.793 173.886 -1.093 RESID 185 (T): CA 60.672 60.672 60.663 0.009 RESID 185 (T): CB 70.517 70.517 71.126 -0.609 RESID 185 (T): H 8.778 8.778 8.401 0.377 RESID 186 (A): N 128.899 128.899 130.653 -1.754 RESID 186 (A): HA 4.511 4.511 4.622 -0.111 RESID 186 (A): C 176.369 176.369 175.597 0.772 RESID 186 (A): CA 51.345 51.345 50.428 0.917 RESID 186 (A): CB 18.315 18.315 19.116 -0.801 RESID 186 (A): H 8.417 8.417 8.752 -0.335 RESID 187 (F): N 119.217 119.217 120.106 -0.889 RESID 187 (F): HA 4.752 4.752 4.869 -0.117 RESID 187 (F): C 175.942 175.942 175.275 0.667 RESID 187 (F): CA 58.675 58.675 55.332 3.343 RESID 187 (F): CB 41.500 41.500 38.240 3.260 RESID 187 (F): H 8.001 8.001 7.158 0.843 RESID 188 (T): N 118.642 118.642 114.928 3.714 RESID 188 (T): HA 4.321 4.321 4.386 -0.065 RESID 188 (T): C 172.658 172.658 173.556 -0.898 RESID 188 (T): CA 62.719 62.719 60.068 2.651 RESID 188 (T): CB 71.311 71.311 71.514 -0.203 RESID 188 (T): H 8.827 8.827 8.118 0.709 RESID 189 (F): N 123.641 123.641 122.827 0.814 RESID 189 (F): HA 5.586 5.586 5.557 0.029 RESID 189 (F): C 177.333 177.333 176.425 0.908 RESID 189 (F): CA 57.927 57.927 55.336 2.591 RESID 189 (F): CB 40.986 40.986 39.979 1.007 RESID 189 (F): H 8.584 8.584 8.456 0.128 RESID 190 (I): N 123.187 123.187 126.512 -3.325 RESID 190 (I): HA 4.072 4.072 4.001 0.071 RESID 190 (I): C 175.978 175.978 175.714 0.264 RESID 190 (I): CA 61.931 61.931 61.225 0.706 RESID 190 (I): CB 40.896 40.896 38.289 2.607 RESID 190 (I): H 8.158 8.158 8.814 -0.656 RESID 191 (K): N 126.625 126.625 127.543 -0.918 RESID 191 (K): HA 4.395 4.395 4.071 0.324 RESID 191 (K): C 176.830 176.830 175.824 1.006 RESID 191 (K): CA 57.262 57.262 57.016 0.246 RESID 191 (K): CB 34.168 34.168 30.534 3.634 RESID 191 (K): H 8.556 8.556 8.889 -0.333 RESID 192 (G): N 110.452 110.452 109.859 0.593 RESID 192 (G): C 174.485 174.485 174.459 0.026 RESID 192 (G): CA 46.216 46.216 45.013 1.203 RESID 192 (G): H 8.496 8.496 8.048 0.448 RESID 193 (G): N 109.018 109.018 111.416 -2.398 RESID 193 (G): C 174.313 174.313 174.092 0.221 RESID 193 (G): CA 46.237 46.237 44.741 1.496 RESID 193 (G): H 8.408 8.408 8.455 -0.047 RESID 194 (L): N 121.462 121.462 119.592 1.870 RESID 194 (L): HA 4.305 4.305 4.830 -0.525 RESID 194 (L): C 177.477 177.477 176.826 0.651 RESID 194 (L): CA 56.150 56.150 53.615 2.535 RESID 194 (L): CB 43.316 43.316 40.090 3.226 RESID 194 (L): H 8.191 8.191 7.763 0.428 RESID 195 (E): N 121.232 121.232 122.057 -0.825 RESID 195 (E): HA 4.178 4.178 4.100 0.078 RESID 195 (E): C 176.233 176.233 175.758 0.475 RESID 195 (E): CA 57.534 57.534 56.976 0.558 RESID 195 (E): CB 31.060 31.060 29.936 1.124 RESID 195 (E): H 8.495 8.495 8.589 -0.094 N HA C CA CB H RESID 22 (A): -1.052 -0.407 0.856 1.246 -0.377 -0.001 RESID 23 (A): -2.456 -0.178 0.252 0.804 0.881 -0.354 RESID 24 (V): 0.364 0.129 0.181 1.200 3.121 -0.180 RESID 25 (V): 6.610 -0.513 -0.218 1.519 0.365 0.665 RESID 26 (G): 7.652 ----- -0.571 0.877 ----- 0.145 RESID 27 (T): -2.528 -0.211 0.198 0.676 2.242 0.459 RESID 28 (A): 0.827 0.291 0.587 1.537 1.131 0.268 RESID 29 (A): 0.002 -0.059 -0.347 1.411 1.555 0.222 RESID 30 (V): -3.072 -0.236 0.791 1.613 2.495 -0.207 RESID 31 (G): 3.419 ----- 0.780 0.868 ----- 0.963 RESID 32 (T): -0.999 -0.133 -0.339 1.236 1.833 -0.143 RESID 33 (K): -2.173 -0.096 -0.594 1.627 1.036 0.014 RESID 34 (A): -0.003 -0.135 0.096 1.664 0.918 0.033 RESID 35 (A): 0.243 0.052 0.601 0.707 1.731 0.120 RESID 36 (T): -3.391 -0.221 1.348 1.073 1.467 -0.223 RESID 37 (D): 2.095 -0.016 ----- 0.478 -0.680 0.081 RESID 38 (P): ----- 0.015 1.482 1.874 0.940 ----- RESID 39 (R): -0.064 0.285 0.942 1.014 4.172 0.348 RESID 40 (S): 1.885 0.132 -0.256 -0.357 1.246 -0.387 RESID 41 (V): -0.478 -0.008 0.174 1.888 2.929 0.456 RESID 42 (G): -2.449 ----- 0.911 1.761 ----- -0.113 RESID 43 (T): -0.748 -0.357 0.090 0.803 1.654 -0.017 RESID 44 (Q): -2.038 -0.189 1.018 1.649 -0.667 -0.048 RESID 45 (V): 1.317 0.055 0.060 -0.240 1.888 0.176 RESID 46 (D): -1.076 -0.352 -0.088 2.581 -1.696 0.074 RESID 47 (D): -3.154 -0.119 -0.690 1.720 1.705 -0.103 RESID 48 (G): 0.086 ----- 0.308 0.921 ----- -0.071 RESID 49 (T): 0.087 0.000 -0.381 0.840 0.085 0.314 RESID 50 (L): 1.570 -0.090 -0.493 0.808 0.366 0.088 RESID 51 (E): -1.815 -0.376 -0.454 1.269 0.185 0.335 RESID 52 (V): 0.313 0.127 1.160 0.085 0.961 -0.784 RESID 53 (R): 1.177 0.048 1.721 1.405 2.839 0.602 RESID 54 (V): 4.181 0.018 -0.035 1.659 0.812 0.840 RESID 55 (N): -1.434 -0.079 0.743 1.651 1.237 0.169 RESID 56 (S): -1.099 -0.030 0.298 0.749 0.713 0.297 RESID 57 (A): -0.158 0.028 1.518 1.378 1.122 -0.139 RESID 58 (L): 0.984 0.101 -0.070 1.532 0.884 0.304 RESID 59 (S): 0.315 -0.062 -0.850 0.615 1.297 -0.096 RESID 60 (K): -3.076 -0.102 -0.173 0.147 0.532 -0.304 RESID 61 (D): -1.183 -0.020 -1.582 -0.052 2.421 -0.357 RESID 62 (E): -1.995 0.045 0.345 0.512 0.908 0.030 RESID 63 (Q): 0.894 0.049 -0.027 1.995 1.842 -0.571 RESID 64 (I): -0.140 -0.339 0.313 2.287 0.082 1.169 RESID 65 (K): -0.836 -0.458 0.650 1.313 1.352 -0.105 RESID 66 (K): -4.160 0.106 1.106 0.576 2.273 -0.078 RESID 67 (E): -0.203 -0.039 0.082 2.174 1.363 0.301 RESID 68 (A): -3.999 -0.030 -0.265 0.226 1.185 -0.256 RESID 69 (R): -1.375 -0.550 -0.872 1.757 1.020 -0.503 RESID 70 (I): 0.576 0.391 -0.072 0.323 1.375 -0.243 RESID 71 (N): 2.689 0.202 -0.959 1.360 1.097 0.278 RESID 72 (V): -4.114 0.591 -0.575 0.597 2.527 -0.172 RESID 73 (T): 2.271 0.031 -1.372 0.529 1.891 -0.179 RESID 74 (A): 0.859 0.548 0.638 -0.053 2.849 1.440 RESID 75 (Y): -2.890 -0.202 -0.267 1.924 0.701 0.254 RESID 76 (Q): 6.428 -0.252 1.611 -1.056 -0.353 0.996 RESID 77 (G): 1.933 ----- 0.346 1.563 ----- 0.889 RESID 78 (K): -0.026 -0.126 1.482 2.281 -1.691 0.423 RESID 79 (V): 3.542 -0.746 -0.602 2.771 -0.474 0.216 RESID 80 (L): 1.933 -0.590 -0.061 1.530 -0.533 0.325 RESID 81 (L): -2.882 -0.577 -1.023 0.571 -0.230 -0.896 RESID 82 (V): -3.804 -1.485 -1.276 0.148 0.662 -0.322 RESID 83 (G): -2.897 ----- 3.061 -1.231 ----- 1.272 RESID 84 (Q): 5.700 ----- 0.535 1.942 1.628 0.109 RESID 85 (S): -4.540 ----- ----- 7.607 0.955 -0.171 RESID 86 (P): ----- -0.083 0.009 1.234 1.081 ----- RESID 87 (N): -4.420 0.010 0.644 1.158 1.349 -0.246 RESID 88 (A): -1.666 -0.099 0.696 1.042 0.810 0.268 RESID 89 (E): 1.556 0.021 0.803 1.504 0.946 -0.406 RESID 90 (L): -0.709 -0.097 -0.653 1.050 -0.203 0.459 RESID 91 (S): -2.109 -0.185 -0.751 -0.213 1.108 -0.677 RESID 92 (A): -2.513 -0.182 1.766 0.765 0.730 -0.852 RESID 93 (R): 1.066 -0.125 -0.264 1.251 1.349 0.041 RESID 94 (A): -0.687 -0.192 -0.568 0.749 1.017 -0.226 RESID 95 (K): -2.506 -0.207 -1.447 1.350 0.769 -0.454 RESID 96 (Q): 1.103 -0.111 0.425 1.378 0.818 -0.061 RESID 97 (I): 0.218 ----- 2.111 2.439 1.490 0.662 RESID 98 (A): 0.104 -0.116 -0.965 1.671 1.123 0.214 RESID 99 (M): -2.630 -0.507 -0.961 1.727 0.684 ----- RESID 100 (G): -4.741 ----- 0.350 0.645 ----- -0.303 RESID 101 (V): 0.153 -0.384 1.527 1.530 -0.152 -0.942 RESID 102 (D): 1.767 -0.433 -1.155 2.704 -0.403 0.083 RESID 103 (G): 2.181 ----- -0.370 -0.138 ----- 0.071 RESID 104 (A): -1.974 -0.114 -1.300 0.209 0.485 0.143 RESID 105 (N): -0.095 0.152 0.918 0.599 0.888 0.641 RESID 106 (E): 1.127 0.491 0.245 1.552 1.212 -0.372 RESID 107 (V): 0.551 ----- 0.378 1.222 2.143 0.558 RESID 108 (Y): 0.889 ----- 0.668 0.926 0.177 0.641 RESID 109 (N): -1.411 -0.612 0.230 0.485 -1.770 0.020 RESID 110 (E): -2.121 ----- 0.332 0.001 -2.873 -0.587 RESID 111 (I): -4.723 -1.172 1.299 5.307 -0.176 -1.147 RESID 112 (R): 5.637 ----- -1.373 -3.810 1.002 -0.224 RESID 113 (Q): 1.641 0.714 1.458 0.313 1.999 0.620 RESID 114 (G): 2.293 ----- -1.067 0.876 ----- 0.308 RESID 115 (Q): -5.324 -0.323 ----- 0.404 0.362 -0.324 RESID 116 (P): ----- ----- 1.121 1.512 1.490 ----- RESID 117 (I): 0.486 0.078 -0.892 1.305 0.032 -1.665 RESID 118 (G): 1.468 ----- 0.858 -0.113 ----- -0.021 RESID 119 (L): -0.494 -0.248 1.898 1.043 1.510 -0.090 RESID 120 (G): 0.581 ----- 1.049 0.641 ----- 0.259 RESID 121 (E): 2.252 -0.059 0.191 2.384 1.663 -0.232 RESID 122 (A): -0.734 0.194 0.918 0.983 0.689 0.284 RESID 123 (S): 1.023 0.236 0.746 0.081 0.544 0.123 RESID 124 (N): 3.586 -0.106 -0.206 2.325 1.112 0.173 RESID 125 (D): 0.102 0.067 0.004 0.961 0.065 -0.542 RESID 126 (T): -0.026 -0.144 0.403 1.336 1.375 -0.243 RESID 127 (W): 0.644 0.125 0.507 2.155 0.323 0.369 RESID 128 (I): 2.086 0.329 0.272 1.879 0.486 0.158 RESID 129 (T): 2.021 -0.419 -0.712 0.891 0.652 0.304 RESID 130 (T): -0.946 -0.246 0.612 1.535 1.144 0.124 RESID 131 (K): 2.606 -0.055 0.584 0.616 1.257 0.496 RESID 132 (V): 3.339 -0.236 0.721 1.821 1.002 1.030 RESID 133 (R): -2.124 -0.160 0.822 2.006 1.367 0.642 RESID 134 (S): -3.410 -0.003 -0.132 0.827 0.968 -0.219 RESID 135 (Q): 0.005 0.076 0.752 0.284 1.018 -0.230 RESID 136 (L): -0.820 ----- -0.946 0.968 0.381 0.365 RESID 137 (L): -1.901 0.096 -0.283 1.215 1.957 -0.545 RESID 138 (T): -5.604 0.193 0.120 -1.358 1.450 -0.189 RESID 139 (S): -1.576 -0.013 1.006 0.523 1.780 -0.226 RESID 140 (D): -0.506 0.285 -0.151 0.114 0.457 -0.043 RESID 141 (L): 2.096 -0.044 0.003 1.852 2.928 0.547 RESID 142 (V): -7.780 0.297 -0.404 0.636 2.964 -0.616 RESID 143 (K): -2.808 ----- 0.730 1.368 0.191 0.397 RESID 144 (S): 2.049 ----- -0.053 0.844 0.670 -0.053 RESID 145 (S): -1.794 -0.156 1.189 2.693 2.640 -0.147 RESID 146 (N): 1.436 0.147 -0.989 0.897 -0.636 0.444 RESID 147 (V): -1.834 0.058 0.282 2.147 0.646 -0.245 RESID 148 (K): -0.232 0.032 0.255 1.021 3.130 0.035 RESID 149 (V): -1.000 -0.721 0.452 1.611 1.861 -0.062 RESID 150 (T): -2.133 -0.225 -1.941 1.327 0.523 -0.360 RESID 151 (T): -1.912 0.521 0.843 1.055 0.425 -1.154 RESID 152 (E): 0.074 ----- ----- 0.908 1.229 0.090 RESID 153 (N): ----- 0.051 2.112 -1.332 0.864 ----- RESID 154 (G): 4.295 ----- -1.958 1.686 ----- 0.797 RESID 155 (E): 2.137 ----- -0.841 0.421 -1.723 -0.387 RESID 156 (V): 0.694 -0.600 0.221 2.444 -0.117 -0.003 RESID 157 (F): -3.435 ----- 1.771 1.616 0.339 0.381 RESID 158 (L): -8.383 ----- -1.452 -0.695 -0.070 -1.847 RESID 159 (M): -0.979 -0.609 -0.293 0.132 1.823 ----- RESID 160 (G): -1.225 ----- -0.670 0.900 ----- 0.179 RESID 161 (L): 2.495 0.162 0.149 1.468 1.423 -0.496 RESID 162 (V): -3.367 0.251 1.252 0.233 3.501 -0.901 RESID 163 (T): -0.240 0.094 0.240 1.211 1.376 -1.006 RESID 164 (E): -1.054 -0.333 0.212 1.091 1.716 -0.070 RESID 165 (R): -1.493 -0.045 0.694 1.893 1.752 -0.029 RESID 166 (E): 1.133 -0.235 -1.149 0.151 2.475 -0.154 RESID 167 (A): -2.323 -0.687 0.699 -0.012 2.491 -0.561 RESID 168 (K): -2.110 0.021 0.075 1.171 1.148 -0.886 RESID 169 (A): -0.746 0.095 0.242 0.807 1.803 -0.207 RESID 170 (A): -2.742 -0.005 -0.636 0.969 0.701 0.469 RESID 171 (A): -2.184 0.065 0.238 1.457 1.115 -0.176 RESID 172 (D): -1.090 -0.126 0.865 0.800 1.080 0.045 RESID 173 (I): 0.458 -0.260 1.114 4.147 3.107 -0.023 RESID 174 (A): -2.272 -0.122 -1.080 1.220 1.911 0.081 RESID 175 (S): -4.701 ----- -0.467 1.142 0.602 0.366 RESID 176 (R): -1.728 0.125 -0.289 0.036 0.989 -0.405 RESID 177 (V): 0.577 -0.152 1.099 1.355 0.717 -0.869 RESID 178 (S): 1.650 -0.424 -0.119 2.635 0.326 0.174 RESID 179 (G): -0.289 ----- 0.268 0.824 ----- -0.089 RESID 180 (V): -2.008 ----- 0.135 3.222 0.275 -0.503 RESID 181 (K): 0.813 -0.073 ----- 1.055 1.842 0.756 RESID 182 (R): -1.201 ----- -0.547 0.419 -0.343 -0.450 RESID 183 (V): -0.536 -0.413 -0.419 2.039 0.499 0.011 RESID 184 (T): 0.674 ----- 0.902 0.371 2.158 0.352 RESID 185 (T): -3.873 -0.817 -1.093 0.009 -0.609 0.377 RESID 186 (A): -1.754 -0.111 0.772 0.917 -0.801 -0.335 RESID 187 (F): -0.889 -0.117 0.667 3.343 3.260 0.843 RESID 188 (T): 3.714 -0.065 -0.898 2.651 -0.203 0.709 RESID 189 (F): 0.814 0.029 0.908 2.591 1.007 0.128 RESID 190 (I): -3.325 0.071 0.264 0.706 2.607 -0.656 RESID 191 (K): -0.918 0.324 1.006 0.246 3.634 -0.333 RESID 192 (G): 0.593 ----- 0.026 1.203 ----- 0.448 RESID 193 (G): -2.398 ----- 0.221 1.496 ----- -0.047 RESID 194 (L): 1.870 -0.525 0.651 2.535 3.226 0.428 RESID 195 (E): -0.825 0.078 0.475 0.558 1.124 -0.094 DATA CS_STAT_INFO N RMS: 2.522 ppm Count: 171 Average Difference: 0.436 +/- 2.492 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 172 Average Difference: 0.075 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 0.872 ppm Count: 170 Average Difference: -0.181 +/- 0.856 ppm DATA CS_STAT_INFO CA RMS: 1.587 ppm Count: 175 Average Difference: -1.145 +/- 1.102 ppm DATA CS_STAT_INFO CB RMS: 1.534 ppm Count: 159 Average Difference: -1.057 +/- 1.114 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 169 Average Difference: -0.003 +/- 0.501 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 21 (A): N 127.789 127.789 127.712 0.077 RESID 21 (A): HA 4.324 4.324 4.499 -0.175 RESID 21 (A): C 177.168 177.168 177.798 -0.630 RESID 21 (A): CA 53.291 53.291 52.056 1.235 RESID 21 (A): CB 20.155 20.155 19.631 0.524 RESID 21 (A): H 8.335 8.335 8.541 -0.206 RESID 22 (A): N 123.346 123.346 124.702 -1.356 RESID 22 (A): HA 4.288 4.288 4.427 -0.139 RESID 22 (A): C 177.313 177.313 176.593 0.720 RESID 22 (A): CA 53.111 53.111 52.007 1.104 RESID 22 (A): CB 20.474 20.474 17.300 3.174 RESID 22 (A): H 8.067 8.067 8.312 -0.245 RESID 23 (A): N 123.325 123.325 126.242 -2.917 RESID 23 (A): HA 4.290 4.290 4.677 -0.387 RESID 23 (A): C 177.255 177.255 176.265 0.990 RESID 23 (A): CA 53.157 53.157 51.979 1.178 RESID 23 (A): CB 20.565 20.565 19.998 0.567 RESID 23 (A): H 8.222 8.222 7.903 0.319 RESID 24 (V): N 119.719 119.719 124.624 -4.905 RESID 24 (V): HA 3.979 3.979 4.383 -0.404 RESID 24 (V): C 175.486 175.486 175.272 0.214 RESID 24 (V): CA 63.610 63.610 61.370 2.240 RESID 24 (V): CB 33.682 33.682 31.564 2.118 RESID 24 (V): H 8.024 8.024 8.610 -0.586 RESID 25 (V): N 124.681 124.681 128.297 -3.616 RESID 25 (V): HA 4.105 4.105 4.274 -0.169 RESID 25 (V): C 176.474 176.474 175.982 0.492 RESID 25 (V): CA 62.955 62.955 62.528 0.427 RESID 25 (V): CB 33.800 33.800 31.488 2.312 RESID 25 (V): H 8.163 8.163 8.689 -0.526 RESID 26 (G): N 114.084 114.084 114.457 -0.373 RESID 26 (G): C 173.504 173.504 172.661 0.843 RESID 26 (G): CA 45.708 45.708 44.751 0.958 RESID 26 (G): H 8.708 8.708 8.309 0.399 RESID 27 (T): N 112.911 112.911 115.748 -2.837 RESID 27 (T): HA 4.278 4.278 4.464 -0.186 RESID 27 (T): C 174.608 174.608 174.551 0.057 RESID 27 (T): CA 62.387 62.387 61.623 0.764 RESID 27 (T): CB 71.565 71.565 68.617 2.948 RESID 27 (T): H 8.144 8.144 8.015 0.129 RESID 28 (A): N 126.827 126.827 129.363 -2.536 RESID 28 (A): HA 4.361 4.361 4.343 0.017 RESID 28 (A): C 177.378 177.378 176.786 0.592 RESID 28 (A): CA 53.301 53.301 51.557 1.744 RESID 28 (A): CB 20.067 20.067 19.693 0.374 RESID 28 (A): H 8.565 8.565 8.515 0.050 RESID 29 (A): N 124.929 124.929 123.424 1.505 RESID 29 (A): HA 4.358 4.358 4.693 -0.335 RESID 29 (A): C 177.686 177.686 176.809 0.877 RESID 29 (A): CA 53.347 53.347 51.820 1.527 RESID 29 (A): CB 20.121 20.121 19.626 0.495 RESID 29 (A): H 8.561 8.561 8.399 0.162 RESID 30 (V): N 119.449 119.449 119.887 -0.438 RESID 30 (V): HA 4.031 4.031 4.224 -0.193 RESID 30 (V): C 176.732 176.732 175.826 0.906 RESID 30 (V): CA 63.739 63.739 61.868 1.871 RESID 30 (V): CB 33.525 33.525 32.536 0.989 RESID 30 (V): H 8.199 8.199 8.655 -0.456 RESID 31 (G): N 113.570 113.570 110.485 3.085 RESID 31 (G): C 173.927 173.927 174.023 -0.096 RESID 31 (G): CA 45.737 45.737 44.297 1.440 RESID 31 (G): H 8.408 8.408 7.907 0.501 RESID 32 (T): N 115.558 115.558 115.163 0.395 RESID 32 (T): HA 4.390 4.390 4.327 0.063 RESID 32 (T): C 174.286 174.286 173.824 0.462 RESID 32 (T): CA 62.866 62.866 62.419 0.447 RESID 32 (T): CB 71.394 71.394 69.133 2.261 RESID 32 (T): H 8.159 8.159 8.198 -0.039 RESID 33 (K): N 125.475 125.475 125.740 -0.265 RESID 33 (K): HA 4.385 4.385 4.497 -0.112 RESID 33 (K): C 176.047 176.047 175.539 0.508 RESID 33 (K): CA 57.307 57.307 56.663 0.644 RESID 33 (K): CB 34.152 34.152 34.288 -0.136 RESID 33 (K): H 8.566 8.566 8.507 0.059 RESID 34 (A): N 125.792 125.792 121.894 3.898 RESID 34 (A): HA 4.292 4.292 4.000 0.292 RESID 34 (A): C 177.258 177.258 176.026 1.232 RESID 34 (A): CA 53.174 53.174 52.901 0.273 RESID 34 (A): CB 20.591 20.591 17.857 2.734 RESID 34 (A): H 8.192 8.192 8.721 -0.529 RESID 35 (A): N 123.435 123.435 121.517 1.918 RESID 35 (A): HA 4.361 4.361 4.569 -0.208 RESID 35 (A): C 177.752 177.752 177.906 -0.154 RESID 35 (A): CA 53.530 53.530 51.475 2.055 RESID 35 (A): CB 20.117 20.117 19.247 0.871 RESID 35 (A): H 8.331 8.331 7.811 0.520 RESID 36 (T): N 113.087 113.087 114.203 -1.116 RESID 36 (T): HA 4.276 4.276 4.361 -0.085 RESID 36 (T): C 174.021 174.021 174.585 -0.564 RESID 36 (T): CA 62.599 62.599 63.172 -0.573 RESID 36 (T): CB 70.801 70.801 68.989 1.812 RESID 36 (T): H 8.011 8.011 8.457 -0.446 RESID 37 (D): N 124.568 124.568 122.380 2.188 RESID 37 (D): HA 4.897 4.897 5.006 -0.109 RESID 37 (D): CA 52.826 52.826 51.578 1.248 RESID 37 (D): CB 42.509 42.509 41.745 0.764 RESID 37 (D): H 8.385 8.385 7.584 0.801 RESID 38 (P): HA 4.406 4.406 4.553 -0.147 RESID 38 (P): C 177.563 177.563 176.588 0.975 RESID 38 (P): CA 64.966 64.966 63.823 1.143 RESID 38 (P): CB 33.137 33.137 32.229 0.908 RESID 39 (R): N 118.650 118.650 118.085 0.565 RESID 39 (R): HA 4.253 4.253 4.556 -0.303 RESID 39 (R): C 177.031 177.031 176.766 0.265 RESID 39 (R): CA 57.624 57.624 54.013 3.611 RESID 39 (R): CB 31.158 31.158 29.697 1.461 RESID 39 (R): H 8.447 8.447 8.281 0.166 RESID 40 (S): N 115.525 115.525 116.061 -0.536 RESID 40 (S): HA 4.449 4.449 4.216 0.233 RESID 40 (S): C 174.646 174.646 175.291 -0.645 RESID 40 (S): CA 59.384 59.384 61.536 -2.152 RESID 40 (S): CB 64.705 64.705 63.239 1.466 RESID 40 (S): H 8.069 8.069 8.029 0.040 RESID 41 (V): N 121.035 121.035 119.129 1.906 RESID 41 (V): HA 4.135 4.135 4.167 -0.032 RESID 41 (V): C 176.664 176.664 175.946 0.718 RESID 41 (V): CA 63.497 63.497 61.909 1.588 RESID 41 (V): CB 33.529 33.529 32.735 0.794 RESID 41 (V): H 7.945 7.945 8.098 -0.153 RESID 42 (G): N 111.918 111.918 108.357 3.561 RESID 42 (G): C 174.263 174.263 173.897 0.366 RESID 42 (G): CA 46.257 46.257 44.587 1.670 RESID 42 (G): H 8.417 8.417 7.982 0.435 RESID 43 (T): N 114.612 114.612 116.779 -2.167 RESID 43 (T): HA 4.276 4.276 4.504 -0.228 RESID 43 (T): C 174.296 174.296 174.492 -0.196 RESID 43 (T): CA 62.747 62.747 62.237 0.510 RESID 43 (T): CB 70.787 70.787 68.807 1.980 RESID 43 (T): H 8.022 8.022 8.357 -0.335 RESID 44 (Q): N 123.904 123.904 124.888 -0.984 RESID 44 (Q): HA 4.363 4.363 4.523 -0.160 RESID 44 (Q): C 175.572 175.572 174.896 0.676 RESID 44 (Q): CA 56.331 56.331 55.843 0.488 RESID 44 (Q): CB 30.324 30.324 30.012 0.312 RESID 44 (Q): H 8.449 8.449 8.800 -0.351 RESID 45 (V): N 123.584 123.584 117.813 5.771 RESID 45 (V): HA 4.157 4.157 4.362 -0.205 RESID 45 (V): C 175.015 175.015 174.241 0.774 RESID 45 (V): CA 62.374 62.374 60.336 2.038 RESID 45 (V): CB 34.335 34.335 33.916 0.419 RESID 45 (V): H 8.436 8.436 7.485 0.951 RESID 46 (D): N 125.417 125.417 126.333 -0.916 RESID 46 (D): HA 4.472 4.472 4.852 -0.380 RESID 46 (D): C 175.617 175.617 176.053 -0.436 RESID 46 (D): CA 55.283 55.283 52.177 3.106 RESID 46 (D): CB 42.855 42.855 43.693 -0.838 RESID 46 (D): H 8.319 8.319 8.200 0.119 RESID 47 (D): N 122.000 122.000 124.997 -2.997 RESID 47 (D): HA 4.237 4.237 4.356 -0.119 RESID 47 (D): C 177.746 177.746 178.368 -0.622 RESID 47 (D): CA 58.855 58.855 57.822 1.034 RESID 47 (D): CB 41.971 41.971 40.918 1.053 RESID 47 (D): H 8.461 8.461 8.702 -0.241 RESID 48 (G): N 106.617 106.617 108.231 -1.614 RESID 48 (G): C 176.805 176.805 176.303 0.502 RESID 48 (G): CA 48.034 48.034 47.088 0.946 RESID 48 (G): H 8.474 8.474 8.144 0.330 RESID 49 (T): N 119.992 119.992 119.741 0.251 RESID 49 (T): HA 3.901 3.901 4.040 -0.139 RESID 49 (T): C 176.215 176.215 176.628 -0.413 RESID 49 (T): CA 67.179 67.179 66.866 0.313 RESID 49 (T): CB 68.770 68.770 68.589 0.181 RESID 49 (T): H 7.923 7.923 8.503 -0.580 RESID 50 (L): N 123.588 123.588 121.787 1.801 RESID 50 (L): HA 3.935 3.935 4.101 -0.166 RESID 50 (L): C 178.218 178.218 178.613 -0.395 RESID 50 (L): CA 59.300 59.300 57.709 1.591 RESID 50 (L): CB 41.767 41.767 41.014 0.753 RESID 50 (L): H 8.344 8.344 8.516 -0.172 RESID 51 (E): N 117.872 117.872 120.354 -2.482 RESID 51 (E): HA 3.559 3.559 3.997 -0.438 RESID 51 (E): C 178.893 178.893 179.354 -0.461 RESID 51 (E): CA 61.399 61.399 60.089 1.310 RESID 51 (E): CB 29.881 29.881 29.799 0.083 RESID 51 (E): H 8.308 8.308 7.983 0.325 RESID 52 (V): N 119.174 119.174 118.853 0.321 RESID 52 (V): HA 3.750 3.750 3.689 0.061 RESID 52 (V): C 179.479 179.479 178.090 1.389 RESID 52 (V): CA 67.576 67.576 66.522 1.054 RESID 52 (V): CB 32.675 32.675 31.014 1.661 RESID 52 (V): H 7.759 7.759 8.488 -0.729 RESID 53 (R): N 121.213 121.213 121.014 0.199 RESID 53 (R): HA 4.084 4.084 4.032 0.052 RESID 53 (R): C 180.414 180.414 178.571 1.843 RESID 53 (R): CA 60.850 60.850 59.896 0.954 RESID 53 (R): CB 32.440 32.440 30.077 2.363 RESID 53 (R): H 8.619 8.619 8.117 0.502 RESID 54 (V): N 120.336 120.336 115.172 5.164 RESID 54 (V): HA 3.720 3.720 3.776 -0.056 RESID 54 (V): C 177.448 177.448 177.612 -0.164 RESID 54 (V): CA 67.747 67.747 65.622 2.125 RESID 54 (V): CB 32.504 32.504 31.341 1.163 RESID 54 (V): H 8.789 8.789 8.126 0.663 RESID 55 (N): N 118.616 118.616 120.489 -1.873 RESID 55 (N): HA 4.343 4.343 4.405 -0.062 RESID 55 (N): C 178.677 178.677 177.734 0.943 RESID 55 (N): CA 58.322 58.322 56.837 1.485 RESID 55 (N): CB 39.679 39.679 38.370 1.309 RESID 55 (N): H 8.691 8.691 8.520 0.171 RESID 56 (S): N 115.419 115.419 116.661 -1.242 RESID 56 (S): HA 4.159 4.159 4.180 -0.021 RESID 56 (S): C 176.564 176.564 176.397 0.167 RESID 56 (S): CA 62.591 62.591 62.072 0.519 RESID 56 (S): CB 63.682 63.682 62.948 0.734 RESID 56 (S): H 8.744 8.744 8.501 0.243 RESID 57 (A): N 124.318 124.318 124.106 0.212 RESID 57 (A): HA 4.107 4.107 4.101 0.006 RESID 57 (A): C 180.741 180.741 179.467 1.274 RESID 57 (A): CA 56.307 56.307 54.759 1.548 RESID 57 (A): CB 19.296 19.296 18.455 0.841 RESID 57 (A): H 7.638 7.638 7.690 -0.052 RESID 58 (L): N 118.543 118.543 118.897 -0.354 RESID 58 (L): HA 3.974 3.974 3.957 0.017 RESID 58 (L): C 178.656 178.656 179.468 -0.812 RESID 58 (L): CA 59.108 59.108 58.396 0.712 RESID 58 (L): CB 42.838 42.838 42.158 0.680 RESID 58 (L): H 8.392 8.392 8.258 0.134 RESID 59 (S): N 110.851 110.851 112.887 -2.036 RESID 59 (S): HA 4.122 4.122 4.282 -0.160 RESID 59 (S): C 174.223 174.223 175.097 -0.874 RESID 59 (S): CA 61.658 61.658 60.934 0.724 RESID 59 (S): CB 64.420 64.420 63.065 1.355 RESID 59 (S): H 7.832 7.832 8.040 -0.208 RESID 60 (K): N 118.073 118.073 120.185 -2.112 RESID 60 (K): HA 4.157 4.157 4.221 -0.064 RESID 60 (K): C 176.340 176.340 176.642 -0.302 RESID 60 (K): CA 57.565 57.565 57.195 0.370 RESID 60 (K): CB 33.415 33.415 32.776 0.639 RESID 60 (K): H 7.073 7.073 7.195 -0.122 RESID 61 (D): N 121.471 121.471 118.461 3.010 RESID 61 (D): HA 4.697 4.697 4.674 0.023 RESID 61 (D): C 174.671 174.671 174.914 -0.243 RESID 61 (D): CA 54.534 54.534 54.047 0.487 RESID 61 (D): CB 43.767 43.767 42.437 1.330 RESID 61 (D): H 7.517 7.517 7.527 -0.010 RESID 62 (E): N 125.751 125.751 119.832 5.919 RESID 62 (E): HA 3.910 3.910 4.227 -0.317 RESID 62 (E): C 178.138 178.138 178.026 0.112 RESID 62 (E): CA 60.448 60.448 57.604 2.844 RESID 62 (E): CB 30.782 30.782 30.881 -0.099 RESID 62 (E): H 8.682 8.682 8.407 0.275 RESID 63 (Q): N 117.838 117.838 119.517 -1.679 RESID 63 (Q): HA 4.121 4.121 4.137 -0.016 RESID 63 (Q): C 178.380 178.380 178.390 -0.010 RESID 63 (Q): CA 60.271 60.271 58.648 1.623 RESID 63 (Q): CB 29.815 29.815 27.990 1.825 RESID 63 (Q): H 8.064 8.064 8.068 -0.004 RESID 64 (I): N 121.112 121.112 119.988 1.124 RESID 64 (I): HA 3.428 3.428 3.760 -0.332 RESID 64 (I): C 177.601 177.601 176.240 1.361 RESID 64 (I): CA 67.211 67.211 64.553 2.658 RESID 64 (I): CB 38.348 38.348 38.175 0.173 RESID 64 (I): H 8.421 8.421 8.823 -0.402 RESID 65 (K): N 116.289 116.289 113.216 3.073 RESID 65 (K): HA 4.088 4.088 4.630 -0.542 RESID 65 (K): C 178.269 178.269 176.776 1.493 RESID 65 (K): CA 59.040 59.040 56.225 2.815 RESID 65 (K): CB 33.345 33.345 33.180 0.165 RESID 65 (K): H 8.016 8.016 7.676 0.340 RESID 66 (K): N 115.520 115.520 120.222 -4.702 RESID 66 (K): HA 4.324 4.324 4.215 0.109 RESID 66 (K): C 178.543 178.543 177.856 0.687 RESID 66 (K): CA 59.184 59.184 58.298 0.886 RESID 66 (K): CB 35.252 35.252 33.324 1.928 RESID 66 (K): H 7.764 7.764 7.923 -0.159 RESID 67 (E): N 115.048 115.048 116.123 -1.075 RESID 67 (E): HA 4.459 4.459 4.454 0.005 RESID 67 (E): C 175.334 175.334 175.344 -0.010 RESID 67 (E): CA 58.002 58.002 56.009 1.993 RESID 67 (E): CB 33.301 33.301 31.322 1.979 RESID 67 (E): H 8.331 8.331 8.136 0.195 RESID 68 (A): N 119.016 119.016 122.571 -3.555 RESID 68 (A): HA 5.003 5.003 4.919 0.084 RESID 68 (A): C 174.999 174.999 175.367 -0.368 RESID 68 (A): CA 50.847 50.847 50.831 0.016 RESID 68 (A): CB 23.074 23.074 21.920 1.154 RESID 68 (A): H 7.870 7.870 7.303 0.567 RESID 69 (R): N 122.196 122.196 122.295 -0.099 RESID 69 (R): HA 4.382 4.382 4.832 -0.450 RESID 69 (R): C 173.247 173.247 174.256 -1.009 RESID 69 (R): CA 56.591 56.591 54.774 1.817 RESID 69 (R): CB 33.540 33.540 31.861 1.679 RESID 69 (R): H 8.562 8.562 8.844 -0.282 RESID 70 (I): N 125.388 125.388 125.666 -0.278 RESID 70 (I): HA 4.855 4.855 4.653 0.202 RESID 70 (I): C 174.775 174.775 174.790 -0.015 RESID 70 (I): CA 60.378 60.378 60.162 0.216 RESID 70 (I): CB 41.422 41.422 40.538 0.884 RESID 70 (I): H 8.211 8.211 8.470 -0.259 RESID 71 (N): N 126.356 126.356 124.746 1.610 RESID 71 (N): HA 5.169 5.169 5.025 0.144 RESID 71 (N): C 172.962 172.962 173.452 -0.490 RESID 71 (N): CA 52.569 52.569 51.750 0.819 RESID 71 (N): CB 42.743 42.743 41.592 1.151 RESID 71 (N): H 9.211 9.211 9.026 0.185 RESID 72 (V): N 119.007 119.007 123.933 -4.926 RESID 72 (V): HA 4.887 4.887 4.510 0.377 RESID 72 (V): C 175.226 175.226 175.124 0.102 RESID 72 (V): CA 61.602 61.602 60.163 1.439 RESID 72 (V): CB 36.098 36.098 34.365 1.733 RESID 72 (V): H 8.300 8.300 8.529 -0.229 RESID 73 (T): N 123.404 123.404 123.655 -0.251 RESID 73 (T): HA 4.684 4.684 4.699 -0.015 RESID 73 (T): C 171.621 171.621 172.726 -1.105 RESID 73 (T): CA 62.043 62.043 61.218 0.825 RESID 73 (T): CB 72.668 72.668 71.368 1.300 RESID 73 (T): H 8.601 8.601 8.947 -0.346 RESID 74 (A): N 129.797 129.797 129.474 0.323 RESID 74 (A): HA 5.725 5.725 5.062 0.663 RESID 74 (A): C 176.399 176.399 175.860 0.539 RESID 74 (A): CA 50.702 50.702 50.892 -0.190 RESID 74 (A): CB 24.470 24.470 21.674 2.796 RESID 74 (A): H 10.017 10.017 8.602 1.415 RESID 75 (Y): N 119.098 119.098 120.752 -1.654 RESID 75 (Y): HA 4.612 4.612 5.020 -0.408 RESID 75 (Y): C 174.901 174.901 174.743 0.158 RESID 75 (Y): CA 59.532 59.532 57.258 2.274 RESID 75 (Y): CB 41.521 41.521 41.194 0.327 RESID 75 (Y): H 8.929 8.929 8.649 0.280 RESID 76 (Q): N 130.882 130.882 124.845 6.037 RESID 76 (Q): HA 3.727 3.727 3.936 -0.209 RESID 76 (Q): C 176.768 176.768 175.944 0.824 RESID 76 (Q): CA 57.026 57.026 57.033 -0.007 RESID 76 (Q): CB 27.602 27.602 27.106 0.496 RESID 76 (Q): H 10.082 10.082 9.840 0.242 RESID 77 (G): N 106.396 106.396 104.543 1.853 RESID 77 (G): C 173.173 173.173 173.239 -0.066 RESID 77 (G): CA 46.664 46.664 45.257 1.407 RESID 77 (G): H 9.218 9.218 8.322 0.896 RESID 78 (K): N 121.088 121.088 120.420 0.668 RESID 78 (K): HA 4.891 4.891 5.164 -0.273 RESID 78 (K): C 175.585 175.585 175.277 0.308 RESID 78 (K): CA 56.458 56.458 54.004 2.454 RESID 78 (K): CB 33.459 33.459 34.642 -1.183 RESID 78 (K): H 7.964 7.964 7.360 0.604 RESID 79 (V): N 122.912 122.912 117.923 4.989 RESID 79 (V): HA 4.309 4.309 4.801 -0.492 RESID 79 (V): C 172.662 172.662 174.266 -1.604 RESID 79 (V): CA 62.667 62.667 60.551 2.116 RESID 79 (V): CB 35.267 35.267 34.654 0.613 RESID 79 (V): H 8.898 8.898 8.923 -0.025 RESID 80 (L): N 131.036 131.036 127.003 4.033 RESID 80 (L): HA 4.937 4.937 5.472 -0.535 RESID 80 (L): C 174.406 174.406 174.270 0.136 RESID 80 (L): CA 54.962 54.962 53.121 1.841 RESID 80 (L): CB 45.283 45.283 44.964 0.319 RESID 80 (L): H 9.508 9.508 9.189 0.319 RESID 81 (L): N 124.583 124.583 128.374 -3.791 RESID 81 (L): HA 4.888 4.888 5.474 -0.586 RESID 81 (L): C 174.480 174.480 175.394 -0.914 RESID 81 (L): CA 53.850 53.850 53.603 0.247 RESID 81 (L): CB 44.127 44.127 45.191 -1.064 RESID 81 (L): H 8.364 8.364 9.337 -0.973 RESID 82 (V): N 113.407 113.407 115.773 -2.366 RESID 82 (V): HA 4.131 4.131 5.582 -1.451 RESID 82 (V): C 173.952 173.952 175.054 -1.102 RESID 82 (V): CA 58.973 58.973 58.975 -0.002 RESID 82 (V): CB 35.546 35.546 35.228 0.318 RESID 82 (V): H 8.180 8.180 8.921 -0.741 RESID 83 (G): N 107.677 107.677 110.743 -3.066 RESID 83 (G): C 174.886 174.886 171.295 3.591 RESID 83 (G): CA 44.504 44.504 46.277 -1.773 RESID 83 (G): H 9.662 9.662 8.788 0.874 RESID 84 (Q): N 123.584 123.584 120.195 3.389 RESID 84 (Q): C 174.350 174.350 173.446 0.904 RESID 84 (Q): CA 56.850 56.850 55.337 1.513 RESID 84 (Q): CB 33.853 33.853 32.753 1.100 RESID 84 (Q): H 9.057 9.057 8.849 0.208 RESID 85 (S): N 114.430 114.430 122.293 -7.863 RESID 85 (S): CA 62.782 62.782 55.062 7.720 RESID 85 (S): CB 67.222 67.222 64.931 2.291 RESID 85 (S): H 8.366 8.366 8.626 -0.260 RESID 86 (P): HA 4.354 4.354 4.306 0.048 RESID 86 (P): C 175.810 175.810 175.943 -0.133 RESID 86 (P): CA 65.003 65.003 64.237 0.766 RESID 86 (P): CB 33.354 33.354 32.054 1.300 RESID 87 (N): N 112.562 112.562 115.529 -2.967 RESID 87 (N): HA 4.898 4.898 4.898 -0.000 RESID 87 (N): C 175.699 175.699 175.298 0.401 RESID 87 (N): CA 53.244 53.244 51.584 1.660 RESID 87 (N): CB 42.290 42.290 40.136 2.154 RESID 87 (N): H 7.400 7.400 7.799 -0.399 RESID 88 (A): N 127.024 127.024 126.575 0.449 RESID 88 (A): HA 4.042 4.042 4.148 -0.106 RESID 88 (A): C 179.540 179.540 178.902 0.638 RESID 88 (A): CA 55.607 55.607 54.774 0.833 RESID 88 (A): CB 19.528 19.528 18.884 0.644 RESID 88 (A): H 9.111 9.111 8.822 0.289 RESID 89 (E): N 120.709 120.709 118.976 1.733 RESID 89 (E): HA 4.060 4.060 4.070 -0.010 RESID 89 (E): C 179.667 179.667 178.800 0.867 RESID 89 (E): CA 60.707 60.707 59.132 1.575 RESID 89 (E): CB 29.721 29.721 28.570 1.151 RESID 89 (E): H 8.527 8.527 8.970 -0.443 RESID 90 (L): N 119.223 119.223 119.785 -0.562 RESID 90 (L): HA 3.940 3.940 4.010 -0.070 RESID 90 (L): C 178.643 178.643 179.200 -0.557 RESID 90 (L): CA 58.650 58.650 57.764 0.886 RESID 90 (L): CB 41.765 41.765 41.441 0.324 RESID 90 (L): H 7.949 7.949 7.684 0.265 RESID 91 (S): N 112.668 112.668 114.864 -2.196 RESID 91 (S): HA 3.942 3.942 4.134 -0.192 RESID 91 (S): C 175.678 175.678 176.288 -0.610 RESID 91 (S): CA 61.372 61.372 61.609 -0.237 RESID 91 (S): CB 63.564 63.564 62.079 1.485 RESID 91 (S): H 6.922 6.922 7.639 -0.717 RESID 92 (A): N 122.203 122.203 124.819 -2.616 RESID 92 (A): HA 3.862 3.862 4.140 -0.278 RESID 92 (A): C 180.831 180.831 179.049 1.782 RESID 92 (A): CA 56.045 56.045 54.896 1.149 RESID 92 (A): CB 18.894 18.894 18.303 0.591 RESID 92 (A): H 7.787 7.787 8.180 -0.393 RESID 93 (R): N 120.613 120.613 120.349 0.264 RESID 93 (R): HA 4.026 4.026 4.304 -0.278 RESID 93 (R): C 177.924 177.924 178.125 -0.201 RESID 93 (R): CA 60.429 60.429 58.888 1.541 RESID 93 (R): CB 31.583 31.583 30.184 1.399 RESID 93 (R): H 8.112 8.112 8.615 -0.503 RESID 94 (A): N 121.200 121.200 122.398 -1.198 RESID 94 (A): HA 3.754 3.754 3.968 -0.214 RESID 94 (A): C 178.440 178.440 179.047 -0.607 RESID 94 (A): CA 56.029 56.029 55.342 0.687 RESID 94 (A): CB 19.176 19.176 18.126 1.050 RESID 94 (A): H 8.101 8.101 8.097 0.004 RESID 95 (K): N 116.685 116.685 119.174 -2.489 RESID 95 (K): HA 3.641 3.641 3.891 -0.250 RESID 95 (K): C 177.153 177.153 178.672 -1.519 RESID 95 (K): CA 61.094 61.094 59.726 1.368 RESID 95 (K): CB 33.135 33.135 32.403 0.732 RESID 95 (K): H 7.599 7.599 7.883 -0.284 RESID 96 (Q): N 118.337 118.337 117.338 0.999 RESID 96 (Q): HA 3.946 3.946 4.068 -0.122 RESID 96 (Q): C 179.334 179.334 178.810 0.524 RESID 96 (Q): CA 59.940 59.940 58.550 1.390 RESID 96 (Q): CB 29.294 29.294 28.398 0.896 RESID 96 (Q): H 7.754 7.754 7.985 -0.231 RESID 97 (I): N 120.633 120.633 120.008 0.625 RESID 97 (I): C 179.622 179.622 177.773 1.849 RESID 97 (I): CA 66.266 66.266 62.271 3.995 RESID 97 (I): CB 39.275 39.275 36.840 2.435 RESID 97 (I): H 8.566 8.566 8.146 0.420 RESID 98 (A): N 122.084 122.084 122.208 -0.124 RESID 98 (A): HA 3.883 3.883 4.028 -0.145 RESID 98 (A): C 177.663 177.663 179.300 -1.637 RESID 98 (A): CA 56.537 56.537 55.014 1.523 RESID 98 (A): CB 20.412 20.412 19.261 1.151 RESID 98 (A): H 8.268 8.268 8.099 0.169 RESID 99 (M): N 112.053 112.053 115.176 -3.123 RESID 99 (M): HA 3.886 3.886 4.398 -0.512 RESID 99 (M): C 177.095 177.095 177.930 -0.835 RESID 99 (M): CA 58.750 58.750 57.533 1.217 RESID 99 (M): CB 34.591 34.591 33.622 0.969 RESID 100 (G): N 104.372 104.372 108.722 -4.350 RESID 100 (G): C 174.134 174.134 173.808 0.326 RESID 100 (G): CA 45.739 45.739 45.598 0.141 RESID 100 (G): H 7.509 7.509 7.832 -0.323 RESID 101 (V): N 122.787 122.787 121.505 1.282 RESID 101 (V): HA 3.795 3.795 4.206 -0.411 RESID 101 (V): C 175.927 175.927 174.450 1.477 RESID 101 (V): CA 63.507 63.507 61.292 2.215 RESID 101 (V): CB 32.522 32.522 32.178 0.344 RESID 101 (V): H 7.289 7.289 8.205 -0.916 RESID 102 (D): N 129.235 129.235 128.507 0.728 RESID 102 (D): HA 4.265 4.265 4.709 -0.444 RESID 102 (D): C 175.482 175.482 175.716 -0.234 RESID 102 (D): CA 57.152 57.152 53.914 3.238 RESID 102 (D): CB 41.565 41.565 40.996 0.569 RESID 102 (D): H 8.546 8.546 8.743 -0.197 RESID 103 (G): N 113.812 113.812 106.086 7.726 RESID 103 (G): C 173.605 173.605 174.099 -0.494 RESID 103 (G): CA 45.623 45.623 45.691 -0.069 RESID 103 (G): H 8.500 8.500 8.373 0.127 RESID 104 (A): N 122.115 122.115 122.577 -0.462 RESID 104 (A): HA 4.270 4.270 4.275 -0.005 RESID 104 (A): C 175.845 175.845 177.265 -1.420 RESID 104 (A): CA 52.204 52.204 52.214 -0.010 RESID 104 (A): CB 19.199 19.199 18.544 0.655 RESID 104 (A): H 7.714 7.714 7.726 -0.012 RESID 105 (N): N 123.360 123.360 123.137 0.223 RESID 105 (N): HA 4.791 4.791 4.663 0.128 RESID 105 (N): C 176.087 176.087 175.449 0.638 RESID 105 (N): CA 55.426 55.426 54.907 0.519 RESID 105 (N): CB 40.684 40.684 39.590 1.094 RESID 105 (N): H 9.144 9.144 8.127 1.017 RESID 106 (E): N 118.819 118.819 118.240 0.579 RESID 106 (E): HA 4.877 4.877 4.389 0.488 RESID 106 (E): C 174.076 174.076 173.959 0.117 RESID 106 (E): CA 56.775 56.775 55.173 1.602 RESID 106 (E): CB 34.853 34.853 33.215 1.637 RESID 106 (E): H 7.725 7.725 7.794 -0.069 RESID 107 (V): N 122.777 122.777 122.515 0.262 RESID 107 (V): C 174.360 174.360 173.835 0.525 RESID 107 (V): CA 61.740 61.740 60.798 0.942 RESID 107 (V): CB 35.769 35.769 33.547 2.222 RESID 107 (V): H 8.681 8.681 8.178 0.503 RESID 108 (Y): N 128.545 128.545 126.870 1.675 RESID 108 (Y): C 174.442 174.442 174.162 0.280 RESID 108 (Y): CA 57.327 57.327 56.519 0.808 RESID 108 (Y): CB 40.611 40.611 41.531 -0.920 RESID 108 (Y): H 9.594 9.594 9.237 0.357 RESID 109 (N): N 121.787 121.787 122.523 -0.736 RESID 109 (N): HA 4.892 4.892 5.532 -0.640 RESID 109 (N): C 174.608 174.608 174.352 0.256 RESID 109 (N): CA 52.984 52.984 51.840 1.144 RESID 109 (N): CB 39.208 39.208 40.626 -1.418 RESID 109 (N): H 8.899 8.899 8.854 0.045 RESID 110 (E): N 126.212 126.212 125.507 0.705 RESID 110 (E): C 174.859 174.859 174.393 0.466 RESID 110 (E): CA 54.985 54.985 54.818 0.167 RESID 110 (E): CB 30.059 30.059 31.319 -1.260 RESID 110 (E): H 8.586 8.586 9.104 -0.518 RESID 111 (I): N 120.638 120.638 125.503 -4.865 RESID 111 (I): HA 3.385 3.385 4.849 -1.464 RESID 111 (I): C 177.395 177.395 177.279 0.116 RESID 111 (I): CA 64.041 64.041 58.602 5.439 RESID 111 (I): CB 38.786 38.786 39.597 -0.811 RESID 111 (I): H 7.510 7.510 8.701 -1.191 RESID 112 (R): N 128.288 128.288 126.639 1.649 RESID 112 (R): C 175.255 175.255 175.351 -0.096 RESID 112 (R): CA 53.742 53.742 55.339 -1.597 RESID 112 (R): CB 31.351 31.351 27.492 3.859 RESID 112 (R): H 8.382 8.382 8.703 -0.321 RESID 113 (Q): N 121.245 121.245 120.172 1.073 RESID 113 (Q): HA 4.960 4.960 4.518 0.442 RESID 113 (Q): C 176.722 176.722 174.872 1.850 RESID 113 (Q): CA 56.227 56.227 55.380 0.847 RESID 113 (Q): CB 29.898 29.898 30.098 -0.200 RESID 113 (Q): H 8.565 8.565 7.868 0.697 RESID 114 (G): N 115.185 115.185 112.748 2.437 RESID 114 (G): C 171.061 171.061 172.936 -1.875 RESID 114 (G): CA 45.317 45.317 44.690 0.627 RESID 114 (G): H 8.151 8.151 8.005 0.146 RESID 115 (Q): N 115.852 115.852 120.030 -4.178 RESID 115 (Q): HA 4.484 4.484 4.630 -0.146 RESID 115 (Q): CA 54.033 54.033 54.134 -0.101 RESID 115 (Q): CB 29.558 29.558 29.421 0.137 RESID 115 (Q): H 7.903 7.903 8.392 -0.489 RESID 116 (P): C 177.337 177.337 176.065 1.272 RESID 116 (P): CA 64.336 64.336 62.446 1.890 RESID 116 (P): CB 33.714 33.714 32.376 1.338 RESID 117 (I): N 118.035 118.035 118.512 -0.477 RESID 117 (I): HA 4.245 4.245 4.078 0.167 RESID 117 (I): C 175.481 175.481 176.421 -0.940 RESID 117 (I): CA 62.714 62.714 62.237 0.477 RESID 117 (I): CB 39.312 39.312 38.752 0.560 RESID 117 (I): H 7.235 7.235 9.082 -1.847 RESID 118 (G): N 106.683 106.683 104.608 2.075 RESID 118 (G): C 174.367 174.367 173.852 0.515 RESID 118 (G): CA 44.869 44.869 44.724 0.145 RESID 118 (G): H 8.117 8.117 7.657 0.460 RESID 119 (L): N 118.761 118.761 121.083 -2.322 RESID 119 (L): HA 4.072 4.072 4.192 -0.120 RESID 119 (L): C 180.666 180.666 178.746 1.920 RESID 119 (L): CA 58.816 58.816 57.527 1.289 RESID 119 (L): CB 43.027 43.027 41.793 1.234 RESID 119 (L): H 8.388 8.388 8.384 0.004 RESID 120 (G): N 109.088 109.088 107.100 1.988 RESID 120 (G): C 177.039 177.039 175.882 1.157 RESID 120 (G): CA 47.986 47.986 47.364 0.622 RESID 120 (G): H 8.921 8.921 8.557 0.364 RESID 121 (E): N 123.826 123.826 121.933 1.893 RESID 121 (E): HA 4.127 4.127 3.975 0.152 RESID 121 (E): C 178.795 178.795 178.811 -0.016 RESID 121 (E): CA 60.744 60.744 58.660 2.084 RESID 121 (E): CB 30.620 30.620 28.922 1.698 RESID 121 (E): H 8.173 8.173 8.516 -0.343 RESID 122 (A): N 122.626 122.626 123.491 -0.865 RESID 122 (A): HA 4.205 4.205 3.993 0.212 RESID 122 (A): C 180.721 180.721 179.933 0.788 RESID 122 (A): CA 56.059 56.059 55.097 0.962 RESID 122 (A): CB 19.080 19.080 18.331 0.749 RESID 122 (A): H 8.443 8.443 7.794 0.649 RESID 123 (S): N 114.755 114.755 114.448 0.307 RESID 123 (S): HA 4.381 4.381 4.082 0.299 RESID 123 (S): C 177.353 177.353 176.920 0.433 RESID 123 (S): CA 62.656 62.656 61.956 0.700 RESID 123 (S): CB 63.438 63.438 62.929 0.509 RESID 123 (S): H 8.349 8.349 7.946 0.403 RESID 124 (N): N 122.791 122.791 119.572 3.219 RESID 124 (N): HA 4.669 4.669 4.755 -0.086 RESID 124 (N): C 176.973 176.973 177.378 -0.405 RESID 124 (N): CA 57.570 57.570 55.866 1.704 RESID 124 (N): CB 39.520 39.520 38.575 0.945 RESID 124 (N): H 7.759 7.759 7.528 0.231 RESID 125 (D): N 121.109 121.109 120.501 0.608 RESID 125 (D): HA 4.448 4.448 4.392 0.056 RESID 125 (D): C 178.314 178.314 178.673 -0.359 RESID 125 (D): CA 58.905 58.905 57.750 1.155 RESID 125 (D): CB 40.895 40.895 40.496 0.399 RESID 125 (D): H 8.176 8.176 8.893 -0.717 RESID 126 (T): N 115.915 115.915 116.323 -0.408 RESID 126 (T): HA 3.987 3.987 4.089 -0.102 RESID 126 (T): C 176.741 176.741 176.631 0.110 RESID 126 (T): CA 67.650 67.650 66.305 1.345 RESID 126 (T): CB 69.683 69.683 68.777 0.906 RESID 126 (T): H 7.896 7.896 8.055 -0.159 RESID 127 (W): N 124.991 124.991 124.672 0.319 RESID 127 (W): HA 4.431 4.431 4.255 0.176 RESID 127 (W): C 178.246 178.246 177.587 0.659 RESID 127 (W): CA 61.962 61.962 60.090 1.873 RESID 127 (W): CB 29.875 29.875 29.527 0.348 RESID 127 (W): H 7.885 7.885 7.932 -0.047 RESID 128 (I): N 121.564 121.564 120.594 0.970 RESID 128 (I): HA 3.294 3.294 2.989 0.305 RESID 128 (I): C 177.992 177.992 178.053 -0.061 RESID 128 (I): CA 67.452 67.452 65.810 1.642 RESID 128 (I): CB 38.461 38.461 37.818 0.643 RESID 128 (I): H 8.767 8.767 8.715 0.052 RESID 129 (T): N 118.077 118.077 116.226 1.851 RESID 129 (T): HA 3.450 3.450 3.884 -0.434 RESID 129 (T): C 175.846 175.846 176.777 -0.931 RESID 129 (T): CA 68.366 68.366 67.189 1.177 RESID 129 (T): CB 69.176 69.176 68.657 0.519 RESID 129 (T): H 8.748 8.748 8.122 0.626 RESID 130 (T): N 116.905 116.905 118.116 -1.211 RESID 130 (T): HA 3.783 3.783 3.986 -0.203 RESID 130 (T): C 176.583 176.583 176.185 0.398 RESID 130 (T): CA 67.805 67.805 67.347 0.458 RESID 130 (T): CB 69.648 69.648 69.019 0.629 RESID 130 (T): H 8.059 8.059 8.068 -0.009 RESID 131 (K): N 124.221 124.221 121.580 2.641 RESID 131 (K): HA 3.904 3.904 3.977 -0.073 RESID 131 (K): C 179.483 179.483 179.042 0.441 RESID 131 (K): CA 59.847 59.847 59.093 0.754 RESID 131 (K): CB 32.891 32.891 31.524 1.367 RESID 131 (K): H 8.146 8.146 7.910 0.236 RESID 132 (V): N 120.235 120.235 116.919 3.316 RESID 132 (V): HA 3.349 3.349 3.574 -0.225 RESID 132 (V): C 178.101 178.101 177.929 0.172 RESID 132 (V): CA 68.299 68.299 66.103 2.196 RESID 132 (V): CB 32.609 32.609 31.345 1.264 RESID 132 (V): H 9.176 9.176 8.329 0.847 RESID 133 (R): N 117.544 117.544 120.281 -2.737 RESID 133 (R): HA 3.797 3.797 3.937 -0.140 RESID 133 (R): C 178.925 178.925 178.595 0.330 RESID 133 (R): CA 61.552 61.552 59.456 2.096 RESID 133 (R): CB 31.128 31.128 29.771 1.357 RESID 133 (R): H 8.690 8.690 7.758 0.932 RESID 134 (S): N 113.254 113.254 115.684 -2.430 RESID 134 (S): HA 4.210 4.210 4.098 0.112 RESID 134 (S): C 176.870 176.870 177.215 -0.345 RESID 134 (S): CA 62.751 62.751 61.801 0.950 RESID 134 (S): CB 63.623 63.623 62.586 1.037 RESID 134 (S): H 8.074 8.074 8.200 -0.126 RESID 135 (Q): N 120.359 120.359 120.094 0.265 RESID 135 (Q): HA 4.130 4.130 4.107 0.023 RESID 135 (Q): C 179.464 179.464 178.727 0.737 RESID 135 (Q): CA 58.853 58.853 58.309 0.543 RESID 135 (Q): CB 29.922 29.922 28.865 1.057 RESID 135 (Q): H 7.944 7.944 7.912 0.032 RESID 136 (L): N 120.435 120.435 122.387 -1.952 RESID 136 (L): C 178.802 178.802 179.425 -0.623 RESID 136 (L): CA 59.153 59.153 58.591 0.562 RESID 136 (L): CB 42.362 42.362 42.075 0.287 RESID 136 (L): H 8.456 8.456 8.492 -0.036 RESID 137 (L): N 116.989 116.989 117.281 -0.292 RESID 137 (L): HA 4.189 4.189 4.087 0.102 RESID 137 (L): C 178.647 178.647 177.780 0.867 RESID 137 (L): CA 58.269 58.269 57.213 1.056 RESID 137 (L): CB 43.184 43.184 41.502 1.682 RESID 137 (L): H 7.714 7.714 8.326 -0.612 RESID 138 (T): N 107.380 107.380 108.532 -1.152 RESID 138 (T): HA 4.276 4.276 4.083 0.193 RESID 138 (T): C 174.668 174.668 175.362 -0.694 RESID 138 (T): CA 63.230 63.230 63.757 -0.527 RESID 138 (T): CB 70.329 70.329 68.582 1.747 RESID 138 (T): H 7.450 7.450 7.393 0.057 RESID 139 (S): N 115.703 115.703 119.172 -3.469 RESID 139 (S): HA 4.486 4.486 4.359 0.127 RESID 139 (S): C 175.546 175.546 175.231 0.315 RESID 139 (S): CA 58.670 58.670 59.000 -0.330 RESID 139 (S): CB 65.182 65.182 63.812 1.371 RESID 139 (S): H 7.221 7.221 7.648 -0.427 RESID 140 (D): N 126.239 126.239 126.531 -0.292 RESID 140 (D): HA 4.566 4.566 4.375 0.191 RESID 140 (D): C 176.755 176.755 176.815 -0.060 RESID 140 (D): CA 56.569 56.569 56.207 0.362 RESID 140 (D): CB 41.422 41.422 40.963 0.459 RESID 140 (D): H 8.824 8.824 8.919 -0.095 RESID 141 (L): N 117.979 117.979 116.281 1.698 RESID 141 (L): HA 4.225 4.225 4.478 -0.253 RESID 141 (L): C 176.879 176.879 176.905 -0.026 RESID 141 (L): CA 56.843 56.843 55.224 1.619 RESID 141 (L): CB 44.608 44.608 42.022 2.586 RESID 141 (L): H 8.134 8.134 7.629 0.505 RESID 142 (V): N 112.212 112.212 118.508 -6.296 RESID 142 (V): HA 4.456 4.456 4.438 0.018 RESID 142 (V): C 175.487 175.487 174.565 0.922 RESID 142 (V): CA 61.586 61.586 59.998 1.588 RESID 142 (V): CB 34.917 34.917 33.976 0.941 RESID 142 (V): H 7.050 7.050 7.271 -0.221 RESID 143 (K): N 125.343 125.343 127.076 -1.733 RESID 143 (K): C 177.272 177.272 177.001 0.271 RESID 143 (K): CA 57.832 57.832 54.077 3.755 RESID 143 (K): CB 33.036 33.036 34.158 -1.122 RESID 143 (K): H 8.486 8.486 8.892 -0.406 RESID 144 (S): N 119.014 119.014 117.142 1.872 RESID 144 (S): C 175.271 175.271 175.595 -0.324 RESID 144 (S): CA 61.452 61.452 60.792 0.660 RESID 144 (S): CB 63.947 63.947 63.145 0.801 RESID 144 (S): H 8.516 8.516 8.553 -0.037 RESID 145 (S): N 115.671 115.671 117.050 -1.379 RESID 145 (S): HA 4.371 4.371 4.547 -0.176 RESID 145 (S): C 174.636 174.636 173.616 1.020 RESID 145 (S): CA 60.795 60.795 58.312 2.483 RESID 145 (S): CB 64.536 64.536 61.826 2.710 RESID 145 (S): H 8.111 8.111 8.354 -0.243 RESID 146 (N): N 120.680 120.680 120.146 0.534 RESID 146 (N): HA 4.924 4.924 4.771 0.153 RESID 146 (N): C 173.188 173.188 173.829 -0.641 RESID 146 (N): CA 53.982 53.982 53.718 0.264 RESID 146 (N): CB 39.738 39.738 40.582 -0.844 RESID 146 (N): H 8.301 8.301 7.846 0.456 RESID 147 (V): N 117.770 117.770 120.733 -2.963 RESID 147 (V): HA 4.583 4.583 4.350 0.233 RESID 147 (V): C 174.671 174.671 173.461 1.210 RESID 147 (V): CA 62.228 62.228 60.802 1.426 RESID 147 (V): CB 35.257 35.257 34.217 1.040 RESID 147 (V): H 7.519 7.519 8.044 -0.525 RESID 148 (K): N 128.488 128.488 127.763 0.725 RESID 148 (K): HA 4.608 4.608 4.465 0.143 RESID 148 (K): C 174.586 174.586 174.757 -0.171 RESID 148 (K): CA 55.919 55.919 54.185 1.734 RESID 148 (K): CB 35.958 35.958 32.873 3.085 RESID 148 (K): H 8.852 8.852 8.869 -0.017 RESID 149 (V): N 124.716 124.716 126.765 -2.049 RESID 149 (V): HA 4.738 4.738 4.860 -0.122 RESID 149 (V): C 175.194 175.194 175.818 -0.624 RESID 149 (V): CA 61.916 61.916 60.364 1.552 RESID 149 (V): CB 35.831 35.831 32.960 2.871 RESID 149 (V): H 8.398 8.398 8.461 -0.063 RESID 150 (T): N 122.209 122.209 122.126 0.083 RESID 150 (T): HA 4.481 4.481 4.717 -0.236 RESID 150 (T): C 171.249 171.249 172.883 -1.634 RESID 150 (T): CA 62.736 62.736 61.215 1.521 RESID 150 (T): CB 72.174 72.174 72.029 0.145 RESID 150 (T): H 8.568 8.568 9.125 -0.557 RESID 151 (T): N 123.096 123.096 124.952 -1.856 RESID 151 (T): HA 5.444 5.444 5.158 0.286 RESID 151 (T): C 173.987 173.987 173.527 0.460 RESID 151 (T): CA 63.147 63.147 61.250 1.897 RESID 151 (T): CB 70.199 70.199 70.314 -0.115 RESID 151 (T): H 7.918 7.918 8.359 -0.441 RESID 152 (E): N 126.410 126.410 124.728 1.682 RESID 152 (E): CA 55.349 55.349 54.698 0.651 RESID 152 (E): CB 34.084 34.084 32.841 1.243 RESID 152 (E): H 9.248 9.248 9.030 0.218 RESID 153 (N): HA 4.427 4.427 4.291 0.136 RESID 153 (N): C 176.914 176.914 174.933 1.981 RESID 153 (N): CA 53.304 53.304 54.595 -1.291 RESID 153 (N): CB 38.376 38.376 37.718 0.658 RESID 154 (G): N 105.279 105.279 102.098 3.181 RESID 154 (G): C 170.905 170.905 173.778 -2.873 RESID 154 (G): CA 46.791 46.791 45.490 1.301 RESID 154 (G): H 9.426 9.426 9.203 0.223 RESID 155 (E): N 122.830 122.830 121.555 1.275 RESID 155 (E): C 173.770 173.770 175.256 -1.486 RESID 155 (E): CA 55.292 55.292 55.341 -0.049 RESID 155 (E): CB 31.208 31.208 31.728 -0.520 RESID 155 (E): H 7.742 7.742 7.956 -0.214 RESID 156 (V): N 127.366 127.366 126.426 0.940 RESID 156 (V): HA 4.357 4.357 5.033 -0.676 RESID 156 (V): C 173.759 173.759 173.489 0.270 RESID 156 (V): CA 62.607 62.607 60.740 1.867 RESID 156 (V): CB 34.441 34.441 33.912 0.529 RESID 156 (V): H 8.452 8.452 8.678 -0.226 RESID 157 (F): N 125.804 125.804 130.119 -4.315 RESID 157 (F): C 175.407 175.407 173.278 2.129 RESID 157 (F): CA 56.953 56.953 54.260 2.693 RESID 157 (F): CB 42.634 42.634 42.837 -0.203 RESID 157 (F): H 9.672 9.672 9.429 0.243 RESID 158 (L): N 119.140 119.140 126.509 -7.369 RESID 158 (L): C 174.102 174.102 174.783 -0.681 RESID 158 (L): CA 53.165 53.165 53.372 -0.207 RESID 158 (L): CB 46.561 46.561 45.713 0.848 RESID 158 (L): H 7.509 7.509 8.317 -0.808 RESID 159 (M): N 119.471 119.471 119.952 -0.481 RESID 159 (M): HA 4.143 4.143 4.358 -0.215 RESID 159 (M): C 173.915 173.915 174.406 -0.491 RESID 159 (M): CA 54.937 54.937 54.061 0.876 RESID 159 (M): CB 39.588 39.588 37.449 2.139 RESID 160 (G): N 108.581 108.581 108.564 0.017 RESID 160 (G): C 171.109 171.109 171.269 -0.160 RESID 160 (G): CA 45.663 45.663 44.351 1.312 RESID 160 (G): H 8.259 8.259 7.974 0.285 RESID 161 (L): N 124.573 124.573 122.020 2.553 RESID 161 (L): HA 5.339 5.339 4.587 0.752 RESID 161 (L): C 175.915 175.915 174.951 0.964 RESID 161 (L): CA 55.199 55.199 53.745 1.454 RESID 161 (L): CB 44.401 44.401 43.891 0.510 RESID 161 (L): H 7.557 7.557 8.122 -0.565 RESID 162 (V): N 116.068 116.068 117.139 -1.071 RESID 162 (V): HA 4.872 4.872 4.588 0.284 RESID 162 (V): C 176.196 176.196 175.165 1.031 RESID 162 (V): CA 59.465 59.465 58.952 0.513 RESID 162 (V): CB 38.054 38.054 35.152 2.902 RESID 162 (V): H 8.074 8.074 8.859 -0.785 RESID 163 (T): N 110.506 110.506 111.338 -0.832 RESID 163 (T): HA 4.904 4.904 4.655 0.249 RESID 163 (T): C 176.154 176.154 175.693 0.461 RESID 163 (T): CA 61.435 61.435 60.827 0.608 RESID 163 (T): CB 72.267 72.267 70.604 1.663 RESID 163 (T): H 8.404 8.404 8.393 0.011 RESID 164 (E): N 120.861 120.861 121.940 -1.079 RESID 164 (E): HA 3.834 3.834 3.774 0.060 RESID 164 (E): C 179.011 179.011 178.748 0.263 RESID 164 (E): CA 61.681 61.681 60.647 1.034 RESID 164 (E): CB 30.191 30.191 28.358 1.833 RESID 164 (E): H 9.096 9.096 8.958 0.138 RESID 165 (R): N 118.341 118.341 119.375 -1.034 RESID 165 (R): HA 4.021 4.021 3.986 0.035 RESID 165 (R): C 179.511 179.511 178.451 1.060 RESID 165 (R): CA 60.433 60.433 60.062 0.371 RESID 165 (R): CB 31.087 31.087 29.823 1.264 RESID 165 (R): H 8.291 8.291 7.929 0.362 RESID 166 (E): N 121.042 121.042 119.926 1.116 RESID 166 (E): HA 3.788 3.788 4.010 -0.222 RESID 166 (E): C 177.706 177.706 178.630 -0.924 RESID 166 (E): CA 59.949 59.949 59.214 0.735 RESID 166 (E): CB 31.872 31.872 29.426 2.446 RESID 166 (E): H 7.553 7.553 7.639 -0.086 RESID 167 (A): N 120.640 120.640 121.439 -0.799 RESID 167 (A): HA 3.272 3.272 3.996 -0.724 RESID 167 (A): C 180.024 180.024 179.343 0.681 RESID 167 (A): CA 55.641 55.641 55.838 -0.197 RESID 167 (A): CB 21.064 21.064 18.526 2.538 RESID 167 (A): H 8.259 8.259 8.717 -0.459 RESID 168 (K): N 117.065 117.065 119.110 -2.045 RESID 168 (K): HA 3.973 3.973 4.027 -0.054 RESID 168 (K): C 178.704 178.704 178.475 0.229 RESID 168 (K): CA 59.996 59.996 59.307 0.689 RESID 168 (K): CB 33.356 33.356 32.239 1.117 RESID 168 (K): H 7.535 7.535 8.142 -0.607 RESID 169 (A): N 120.746 120.746 121.953 -1.207 RESID 169 (A): HA 4.188 4.188 4.144 0.044 RESID 169 (A): C 179.694 179.694 179.488 0.206 RESID 169 (A): CA 55.795 55.795 54.799 0.996 RESID 169 (A): CB 19.795 19.795 18.107 1.688 RESID 169 (A): H 7.580 7.580 7.700 -0.120 RESID 170 (A): N 118.980 118.980 121.314 -2.334 RESID 170 (A): HA 3.865 3.865 3.899 -0.034 RESID 170 (A): C 178.507 178.507 179.300 -0.793 RESID 170 (A): CA 56.023 56.023 55.353 0.670 RESID 170 (A): CB 19.204 19.204 18.432 0.772 RESID 170 (A): H 8.769 8.769 8.543 0.226 RESID 171 (A): N 118.298 118.298 120.551 -2.253 RESID 171 (A): HA 3.869 3.869 3.996 -0.127 RESID 171 (A): C 179.203 179.203 179.278 -0.075 RESID 171 (A): CA 56.351 56.351 55.075 1.276 RESID 171 (A): CB 19.188 19.188 18.394 0.794 RESID 171 (A): H 7.925 7.925 8.441 -0.516 RESID 172 (D): N 118.848 118.848 119.666 -0.818 RESID 172 (D): HA 4.239 4.239 4.365 -0.126 RESID 172 (D): C 179.525 179.525 178.562 0.963 RESID 172 (D): CA 58.445 58.445 58.040 0.405 RESID 172 (D): CB 42.059 42.059 40.850 1.209 RESID 172 (D): H 8.117 8.117 7.919 0.198 RESID 173 (I): N 120.033 120.033 119.288 0.745 RESID 173 (I): HA 3.509 3.509 3.748 -0.239 RESID 173 (I): C 179.201 179.201 178.090 1.111 RESID 173 (I): CA 66.398 66.398 63.084 3.314 RESID 173 (I): CB 39.670 39.670 36.745 2.925 RESID 173 (I): H 8.240 8.240 8.188 0.052 RESID 174 (A): N 120.173 120.173 121.932 -1.759 RESID 174 (A): HA 3.886 3.886 4.080 -0.194 RESID 174 (A): C 177.672 177.672 178.898 -1.226 RESID 174 (A): CA 56.380 56.380 54.924 1.456 RESID 174 (A): CB 20.197 20.197 18.387 1.810 RESID 174 (A): H 8.197 8.197 8.315 -0.118 RESID 175 (S): N 108.010 108.010 113.415 -5.405 RESID 175 (S): C 174.965 174.965 175.546 -0.581 RESID 175 (S): CA 61.762 61.762 60.296 1.466 RESID 175 (S): CB 64.079 64.079 63.551 0.528 RESID 175 (S): H 7.974 7.974 7.665 0.309 RESID 176 (R): N 119.407 119.407 119.710 -0.303 RESID 176 (R): HA 4.356 4.356 4.369 -0.013 RESID 176 (R): C 176.356 176.356 176.416 -0.060 RESID 176 (R): CA 57.232 57.232 57.066 0.166 RESID 176 (R): CB 31.991 31.991 31.074 0.917 RESID 176 (R): H 7.106 7.106 7.299 -0.193 RESID 177 (V): N 123.370 123.370 118.271 5.099 RESID 177 (V): HA 3.813 3.813 4.044 -0.231 RESID 177 (V): C 176.045 176.045 175.627 0.418 RESID 177 (V): CA 64.456 64.456 63.292 1.164 RESID 177 (V): CB 32.353 32.353 31.893 0.460 RESID 177 (V): H 7.164 7.164 7.820 -0.656 RESID 178 (S): N 124.502 124.502 121.769 2.733 RESID 178 (S): HA 4.134 4.134 4.686 -0.552 RESID 178 (S): C 174.839 174.839 175.424 -0.585 RESID 178 (S): CA 61.111 61.111 57.880 3.231 RESID 178 (S): CB 63.956 63.956 65.161 -1.205 RESID 178 (S): H 8.614 8.614 8.365 0.249 RESID 179 (G): N 113.033 113.033 109.534 3.499 RESID 179 (G): C 174.218 174.218 173.880 0.338 RESID 179 (G): CA 45.624 45.624 44.859 0.765 RESID 179 (G): H 8.641 8.641 8.695 -0.054 RESID 180 (V): N 120.308 120.308 115.464 4.844 RESID 180 (V): C 177.308 177.308 175.507 1.801 RESID 180 (V): CA 65.359 65.359 61.798 3.561 RESID 180 (V): CB 33.044 33.044 32.442 0.602 RESID 180 (V): H 7.420 7.420 7.343 0.077 RESID 181 (K): N 128.378 128.378 125.861 2.517 RESID 181 (K): HA 4.248 4.248 4.293 -0.045 RESID 181 (K): CA 58.138 58.138 57.770 0.368 RESID 181 (K): CB 35.204 35.204 33.587 1.617 RESID 181 (K): H 9.219 9.219 8.825 0.394 RESID 182 (R): N 116.903 116.903 116.530 0.373 RESID 182 (R): C 172.453 172.453 173.745 -1.292 RESID 182 (R): CA 56.369 56.369 55.121 1.248 RESID 182 (R): CB 34.045 34.045 34.586 -0.541 RESID 182 (R): H 7.368 7.368 7.705 -0.337 RESID 183 (V): N 124.241 124.241 121.496 2.745 RESID 183 (V): HA 4.788 4.788 5.187 -0.399 RESID 183 (V): C 174.415 174.415 174.795 -0.380 RESID 183 (V): CA 61.776 61.776 60.322 1.454 RESID 183 (V): CB 35.232 35.232 34.638 0.594 RESID 183 (V): H 8.585 8.585 8.498 0.087 RESID 184 (T): N 127.394 127.394 123.593 3.801 RESID 184 (T): C 173.659 173.659 173.268 0.391 RESID 184 (T): CA 62.080 62.080 60.475 1.605 RESID 184 (T): CB 70.757 70.757 70.613 0.144 RESID 184 (T): H 9.265 9.265 9.314 -0.049 RESID 185 (T): N 116.034 116.034 123.170 -7.136 RESID 185 (T): HA 4.295 4.295 4.477 -0.182 RESID 185 (T): C 172.793 172.793 172.622 0.171 RESID 185 (T): CA 60.672 60.672 61.319 -0.647 RESID 185 (T): CB 70.517 70.517 71.570 -1.053 RESID 185 (T): H 8.778 8.778 8.353 0.425 RESID 186 (A): N 128.899 128.899 129.052 -0.153 RESID 186 (A): HA 4.511 4.511 4.323 0.188 RESID 186 (A): C 176.369 176.369 176.334 0.035 RESID 186 (A): CA 51.345 51.345 51.144 0.201 RESID 186 (A): CB 18.315 18.315 19.184 -0.869 RESID 186 (A): H 8.417 8.417 8.080 0.337 RESID 187 (F): N 119.217 119.217 124.414 -5.197 RESID 187 (F): HA 4.752 4.752 4.341 0.411 RESID 187 (F): C 175.942 175.942 175.241 0.701 RESID 187 (F): CA 58.675 58.675 57.342 1.333 RESID 187 (F): CB 41.500 41.500 38.511 2.989 RESID 187 (F): H 8.001 8.001 8.008 -0.007 RESID 188 (T): N 118.642 118.642 118.594 0.048 RESID 188 (T): HA 4.321 4.321 4.419 -0.098 RESID 188 (T): C 172.658 172.658 173.116 -0.458 RESID 188 (T): CA 62.719 62.719 60.993 1.726 RESID 188 (T): CB 71.311 71.311 70.600 0.711 RESID 188 (T): H 8.827 8.827 7.929 0.898 RESID 189 (F): N 123.641 123.641 125.353 -1.712 RESID 189 (F): HA 5.586 5.586 5.622 -0.036 RESID 189 (F): C 177.333 177.333 176.302 1.031 RESID 189 (F): CA 57.927 57.927 54.682 3.244 RESID 189 (F): CB 40.986 40.986 39.961 1.025 RESID 189 (F): H 8.584 8.584 8.502 0.082 RESID 190 (I): N 123.187 123.187 125.148 -1.961 RESID 190 (I): HA 4.072 4.072 4.119 -0.047 RESID 190 (I): C 175.978 175.978 176.377 -0.399 RESID 190 (I): CA 61.931 61.931 60.710 1.221 RESID 190 (I): CB 40.896 40.896 39.494 1.402 RESID 190 (I): H 8.158 8.158 8.603 -0.445 RESID 191 (K): N 126.625 126.625 127.447 -0.822 RESID 191 (K): HA 4.395 4.395 4.037 0.358 RESID 191 (K): C 176.830 176.830 177.257 -0.427 RESID 191 (K): CA 57.262 57.262 57.425 -0.163 RESID 191 (K): CB 34.168 34.168 31.453 2.716 RESID 191 (K): H 8.556 8.556 9.060 -0.504 RESID 192 (G): N 110.452 110.452 111.281 -0.829 RESID 192 (G): C 174.485 174.485 175.091 -0.606 RESID 192 (G): CA 46.216 46.216 44.594 1.622 RESID 192 (G): H 8.496 8.496 9.037 -0.541 RESID 193 (G): N 109.018 109.018 110.805 -1.787 RESID 193 (G): C 174.313 174.313 174.474 -0.161 RESID 193 (G): CA 46.237 46.237 45.657 0.580 RESID 193 (G): H 8.408 8.408 8.192 0.216 RESID 194 (L): N 121.462 121.462 122.297 -0.835 RESID 194 (L): HA 4.305 4.305 4.810 -0.505 RESID 194 (L): C 177.477 177.477 175.505 1.972 RESID 194 (L): CA 56.150 56.150 54.288 1.862 RESID 194 (L): CB 43.316 43.316 43.167 0.149 RESID 194 (L): H 8.191 8.191 7.770 0.421 RESID 195 (E): N 121.232 121.232 121.274 -0.042 RESID 195 (E): HA 4.178 4.178 4.452 -0.274 RESID 195 (E): C 176.233 176.233 176.118 0.115 RESID 195 (E): CA 57.534 57.534 55.287 2.247 RESID 195 (E): CB 31.060 31.060 31.054 0.006 RESID 195 (E): H 8.495 8.495 8.555 -0.060 N HA C CA CB H RESID 22 (A): -1.356 -0.139 0.720 1.104 3.174 -0.245 RESID 23 (A): -2.917 -0.387 0.990 1.178 0.567 0.319 RESID 24 (V): -4.905 -0.404 0.214 2.240 2.118 -0.586 RESID 25 (V): -3.616 -0.169 0.492 0.427 2.312 -0.526 RESID 26 (G): -0.373 ----- 0.843 0.958 ----- 0.399 RESID 27 (T): -2.837 -0.186 0.057 0.764 2.948 0.129 RESID 28 (A): -2.536 0.017 0.592 1.744 0.374 0.050 RESID 29 (A): 1.505 -0.335 0.877 1.527 0.495 0.162 RESID 30 (V): -0.438 -0.193 0.906 1.871 0.989 -0.456 RESID 31 (G): 3.085 ----- -0.096 1.440 ----- 0.501 RESID 32 (T): 0.395 0.063 0.462 0.447 2.261 -0.039 RESID 33 (K): -0.265 -0.112 0.508 0.644 -0.136 0.059 RESID 34 (A): 3.898 0.292 1.232 0.273 2.734 -0.529 RESID 35 (A): 1.918 -0.208 -0.154 2.055 0.871 0.520 RESID 36 (T): -1.116 -0.085 -0.564 -0.573 1.812 -0.446 RESID 37 (D): 2.188 -0.109 ----- 1.248 0.764 0.801 RESID 38 (P): ----- -0.147 0.975 1.143 0.908 ----- RESID 39 (R): 0.565 -0.303 0.265 3.611 1.461 0.166 RESID 40 (S): -0.536 0.233 -0.645 -2.152 1.466 0.040 RESID 41 (V): 1.906 -0.032 0.718 1.588 0.794 -0.153 RESID 42 (G): 3.561 ----- 0.366 1.670 ----- 0.435 RESID 43 (T): -2.167 -0.228 -0.196 0.510 1.980 -0.335 RESID 44 (Q): -0.984 -0.160 0.676 0.488 0.312 -0.351 RESID 45 (V): 5.771 -0.205 0.774 2.038 0.419 0.951 RESID 46 (D): -0.916 -0.380 -0.436 3.106 -0.838 0.119 RESID 47 (D): -2.997 -0.119 -0.622 1.034 1.053 -0.241 RESID 48 (G): -1.614 ----- 0.502 0.946 ----- 0.330 RESID 49 (T): 0.251 -0.139 -0.413 0.313 0.181 -0.580 RESID 50 (L): 1.801 -0.166 -0.395 1.591 0.753 -0.172 RESID 51 (E): -2.482 -0.438 -0.461 1.310 0.083 0.325 RESID 52 (V): 0.321 0.061 1.389 1.054 1.661 -0.729 RESID 53 (R): 0.199 0.052 1.843 0.954 2.363 0.502 RESID 54 (V): 5.164 -0.056 -0.164 2.125 1.163 0.663 RESID 55 (N): -1.873 -0.062 0.943 1.485 1.309 0.171 RESID 56 (S): -1.242 -0.021 0.167 0.519 0.734 0.243 RESID 57 (A): 0.212 0.006 1.274 1.548 0.841 -0.052 RESID 58 (L): -0.354 0.017 -0.812 0.712 0.680 0.134 RESID 59 (S): -2.036 -0.160 -0.874 0.724 1.355 -0.208 RESID 60 (K): -2.112 -0.064 -0.302 0.370 0.639 -0.122 RESID 61 (D): 3.010 0.023 -0.243 0.487 1.330 -0.010 RESID 62 (E): 5.919 -0.317 0.112 2.844 -0.099 0.275 RESID 63 (Q): -1.679 -0.016 -0.010 1.623 1.825 -0.004 RESID 64 (I): 1.124 -0.332 1.361 2.658 0.173 -0.402 RESID 65 (K): 3.073 -0.542 1.493 2.815 0.165 0.340 RESID 66 (K): -4.702 0.109 0.687 0.886 1.928 -0.159 RESID 67 (E): -1.075 0.005 -0.010 1.993 1.979 0.195 RESID 68 (A): -3.555 0.084 -0.368 0.016 1.154 0.567 RESID 69 (R): -0.099 -0.450 -1.009 1.817 1.679 -0.282 RESID 70 (I): -0.278 0.202 -0.015 0.216 0.884 -0.259 RESID 71 (N): 1.610 0.144 -0.490 0.819 1.151 0.185 RESID 72 (V): -4.926 0.377 0.102 1.439 1.733 -0.229 RESID 73 (T): -0.251 -0.015 -1.105 0.825 1.300 -0.346 RESID 74 (A): 0.323 0.663 0.539 -0.190 2.796 1.415 RESID 75 (Y): -1.654 -0.408 0.158 2.274 0.327 0.280 RESID 76 (Q): 6.037 -0.209 0.824 -0.007 0.496 0.242 RESID 77 (G): 1.853 ----- -0.066 1.407 ----- 0.896 RESID 78 (K): 0.668 -0.273 0.308 2.454 -1.183 0.604 RESID 79 (V): 4.989 -0.492 -1.604 2.116 0.613 -0.025 RESID 80 (L): 4.033 -0.535 0.136 1.841 0.319 0.319 RESID 81 (L): -3.791 -0.586 -0.914 0.247 -1.064 -0.973 RESID 82 (V): -2.366 -1.451 -1.102 -0.002 0.318 -0.741 RESID 83 (G): -3.066 ----- 3.591 -1.773 ----- 0.874 RESID 84 (Q): 3.389 ----- 0.904 1.513 1.100 0.208 RESID 85 (S): -7.863 ----- ----- 7.720 2.291 -0.260 RESID 86 (P): ----- 0.048 -0.133 0.766 1.300 ----- RESID 87 (N): -2.967 -0.000 0.401 1.660 2.154 -0.399 RESID 88 (A): 0.449 -0.106 0.638 0.833 0.644 0.289 RESID 89 (E): 1.733 -0.010 0.867 1.575 1.151 -0.443 RESID 90 (L): -0.562 -0.070 -0.557 0.886 0.324 0.265 RESID 91 (S): -2.196 -0.192 -0.610 -0.237 1.485 -0.717 RESID 92 (A): -2.616 -0.278 1.782 1.149 0.591 -0.393 RESID 93 (R): 0.264 -0.278 -0.201 1.541 1.399 -0.503 RESID 94 (A): -1.198 -0.214 -0.607 0.687 1.050 0.004 RESID 95 (K): -2.489 -0.250 -1.519 1.368 0.732 -0.284 RESID 96 (Q): 0.999 -0.122 0.524 1.390 0.896 -0.231 RESID 97 (I): 0.625 ----- 1.849 3.995 2.435 0.420 RESID 98 (A): -0.124 -0.145 -1.637 1.523 1.151 0.169 RESID 99 (M): -3.123 -0.512 -0.835 1.217 0.969 ----- RESID 100 (G): -4.350 ----- 0.326 0.141 ----- -0.323 RESID 101 (V): 1.282 -0.411 1.477 2.215 0.344 -0.916 RESID 102 (D): 0.728 -0.444 -0.234 3.238 0.569 -0.197 RESID 103 (G): 7.726 ----- -0.494 -0.069 ----- 0.127 RESID 104 (A): -0.462 -0.005 -1.420 -0.010 0.655 -0.012 RESID 105 (N): 0.223 0.128 0.638 0.519 1.094 1.017 RESID 106 (E): 0.579 0.488 0.117 1.602 1.637 -0.069 RESID 107 (V): 0.262 ----- 0.525 0.942 2.222 0.503 RESID 108 (Y): 1.675 ----- 0.280 0.808 -0.920 0.357 RESID 109 (N): -0.736 -0.640 0.256 1.144 -1.418 0.045 RESID 110 (E): 0.705 ----- 0.466 0.167 -1.260 -0.518 RESID 111 (I): -4.865 -1.464 0.116 5.439 -0.811 -1.191 RESID 112 (R): 1.649 ----- -0.096 -1.597 3.859 -0.321 RESID 113 (Q): 1.073 0.442 1.850 0.847 -0.200 0.697 RESID 114 (G): 2.437 ----- -1.875 0.627 ----- 0.146 RESID 115 (Q): -4.178 -0.146 ----- -0.101 0.137 -0.489 RESID 116 (P): ----- ----- 1.272 1.890 1.338 ----- RESID 117 (I): -0.477 0.167 -0.940 0.477 0.560 -1.847 RESID 118 (G): 2.075 ----- 0.515 0.145 ----- 0.460 RESID 119 (L): -2.322 -0.120 1.920 1.289 1.234 0.004 RESID 120 (G): 1.988 ----- 1.157 0.622 ----- 0.364 RESID 121 (E): 1.893 0.152 -0.016 2.084 1.698 -0.343 RESID 122 (A): -0.865 0.212 0.788 0.962 0.749 0.649 RESID 123 (S): 0.307 0.299 0.433 0.700 0.509 0.403 RESID 124 (N): 3.219 -0.086 -0.405 1.704 0.945 0.231 RESID 125 (D): 0.608 0.056 -0.359 1.155 0.399 -0.717 RESID 126 (T): -0.408 -0.102 0.110 1.345 0.906 -0.159 RESID 127 (W): 0.319 0.176 0.659 1.873 0.348 -0.047 RESID 128 (I): 0.970 0.305 -0.061 1.642 0.643 0.052 RESID 129 (T): 1.851 -0.434 -0.931 1.177 0.519 0.626 RESID 130 (T): -1.211 -0.203 0.398 0.458 0.629 -0.009 RESID 131 (K): 2.641 -0.073 0.441 0.754 1.367 0.236 RESID 132 (V): 3.316 -0.225 0.172 2.196 1.264 0.847 RESID 133 (R): -2.737 -0.140 0.330 2.096 1.357 0.932 RESID 134 (S): -2.430 0.112 -0.345 0.950 1.037 -0.126 RESID 135 (Q): 0.265 0.023 0.737 0.543 1.057 0.032 RESID 136 (L): -1.952 ----- -0.623 0.562 0.287 -0.036 RESID 137 (L): -0.292 0.102 0.867 1.056 1.682 -0.612 RESID 138 (T): -1.152 0.193 -0.694 -0.527 1.747 0.057 RESID 139 (S): -3.469 0.127 0.315 -0.330 1.371 -0.427 RESID 140 (D): -0.292 0.191 -0.060 0.362 0.459 -0.095 RESID 141 (L): 1.698 -0.253 -0.026 1.619 2.586 0.505 RESID 142 (V): -6.296 0.018 0.922 1.588 0.941 -0.221 RESID 143 (K): -1.733 ----- 0.271 3.755 -1.122 -0.406 RESID 144 (S): 1.872 ----- -0.324 0.660 0.801 -0.037 RESID 145 (S): -1.379 -0.176 1.020 2.483 2.710 -0.243 RESID 146 (N): 0.534 0.153 -0.641 0.264 -0.844 0.456 RESID 147 (V): -2.963 0.233 1.210 1.426 1.040 -0.525 RESID 148 (K): 0.725 0.143 -0.171 1.734 3.085 -0.017 RESID 149 (V): -2.049 -0.122 -0.624 1.552 2.871 -0.063 RESID 150 (T): 0.083 -0.236 -1.634 1.521 0.145 -0.557 RESID 151 (T): -1.856 0.286 0.460 1.897 -0.115 -0.441 RESID 152 (E): 1.682 ----- ----- 0.651 1.243 0.218 RESID 153 (N): ----- 0.136 1.981 -1.291 0.658 ----- RESID 154 (G): 3.181 ----- -2.873 1.301 ----- 0.223 RESID 155 (E): 1.275 ----- -1.486 -0.049 -0.520 -0.214 RESID 156 (V): 0.940 -0.676 0.270 1.867 0.529 -0.226 RESID 157 (F): -4.315 ----- 2.129 2.693 -0.203 0.243 RESID 158 (L): -7.369 ----- -0.681 -0.207 0.848 -0.808 RESID 159 (M): -0.481 -0.215 -0.491 0.876 2.139 ----- RESID 160 (G): 0.017 ----- -0.160 1.312 ----- 0.285 RESID 161 (L): 2.553 0.752 0.964 1.454 0.510 -0.565 RESID 162 (V): -1.071 0.284 1.031 0.513 2.902 -0.785 RESID 163 (T): -0.832 0.249 0.461 0.608 1.663 0.011 RESID 164 (E): -1.079 0.060 0.263 1.034 1.833 0.138 RESID 165 (R): -1.034 0.035 1.060 0.371 1.264 0.362 RESID 166 (E): 1.116 -0.222 -0.924 0.735 2.446 -0.086 RESID 167 (A): -0.799 -0.724 0.681 -0.197 2.538 -0.459 RESID 168 (K): -2.045 -0.054 0.229 0.689 1.117 -0.607 RESID 169 (A): -1.207 0.044 0.206 0.996 1.688 -0.120 RESID 170 (A): -2.334 -0.034 -0.793 0.670 0.772 0.226 RESID 171 (A): -2.253 -0.127 -0.075 1.276 0.794 -0.516 RESID 172 (D): -0.818 -0.126 0.963 0.405 1.209 0.198 RESID 173 (I): 0.745 -0.239 1.111 3.314 2.925 0.052 RESID 174 (A): -1.759 -0.194 -1.226 1.456 1.810 -0.118 RESID 175 (S): -5.405 ----- -0.581 1.466 0.528 0.309 RESID 176 (R): -0.303 -0.013 -0.060 0.166 0.917 -0.193 RESID 177 (V): 5.099 -0.231 0.418 1.164 0.460 -0.656 RESID 178 (S): 2.733 -0.552 -0.585 3.231 -1.205 0.249 RESID 179 (G): 3.499 ----- 0.338 0.765 ----- -0.054 RESID 180 (V): 4.844 ----- 1.801 3.561 0.602 0.077 RESID 181 (K): 2.517 -0.045 ----- 0.368 1.617 0.394 RESID 182 (R): 0.373 ----- -1.292 1.248 -0.541 -0.337 RESID 183 (V): 2.745 -0.399 -0.380 1.454 0.594 0.087 RESID 184 (T): 3.801 ----- 0.391 1.605 0.144 -0.049 RESID 185 (T): -7.136 -0.182 0.171 -0.647 -1.053 0.425 RESID 186 (A): -0.153 0.188 0.035 0.201 -0.869 0.337 RESID 187 (F): -5.197 0.411 0.701 1.333 2.989 -0.007 RESID 188 (T): 0.048 -0.098 -0.458 1.726 0.711 0.898 RESID 189 (F): -1.712 -0.036 1.031 3.244 1.025 0.082 RESID 190 (I): -1.961 -0.047 -0.399 1.221 1.402 -0.445 RESID 191 (K): -0.822 0.358 -0.427 -0.163 2.716 -0.504 RESID 192 (G): -0.829 ----- -0.606 1.622 ----- -0.541 RESID 193 (G): -1.787 ----- -0.161 0.580 ----- 0.216 RESID 194 (L): -0.835 -0.505 1.972 1.862 0.149 0.421 RESID 195 (E): -0.042 -0.274 0.115 2.247 0.006 -0.060 DATA CS_STAT_INFO N RMS: 2.643 ppm Count: 171 Average Difference: 0.231 +/- 2.641 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 172 Average Difference: 0.048 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.898 ppm Count: 170 Average Difference: -0.159 +/- 0.887 ppm DATA CS_STAT_INFO CA RMS: 1.652 ppm Count: 175 Average Difference: -1.189 +/- 1.151 ppm DATA CS_STAT_INFO CB RMS: 1.409 ppm Count: 159 Average Difference: -0.988 +/- 1.008 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 169 Average Difference: 0.013 +/- 0.457 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 21 (A): N 127.789 127.789 130.166 -2.377 RESID 21 (A): HA 4.324 4.324 4.650 -0.326 RESID 21 (A): C 177.168 177.168 176.197 0.971 RESID 21 (A): CA 53.291 53.291 51.836 1.455 RESID 21 (A): CB 20.155 20.155 17.509 2.646 RESID 21 (A): H 8.335 8.335 8.480 -0.145 RESID 22 (A): N 123.346 123.346 124.620 -1.274 RESID 22 (A): HA 4.288 4.288 4.637 -0.349 RESID 22 (A): C 177.313 177.313 176.430 0.883 RESID 22 (A): CA 53.111 53.111 52.039 1.072 RESID 22 (A): CB 20.474 20.474 20.116 0.358 RESID 22 (A): H 8.067 8.067 7.728 0.339 RESID 23 (A): N 123.325 123.325 126.896 -3.571 RESID 23 (A): HA 4.290 4.290 4.571 -0.281 RESID 23 (A): C 177.255 177.255 176.336 0.919 RESID 23 (A): CA 53.157 53.157 51.986 1.171 RESID 23 (A): CB 20.565 20.565 19.673 0.892 RESID 23 (A): H 8.222 8.222 8.303 -0.081 RESID 24 (V): N 119.719 119.719 122.677 -2.958 RESID 24 (V): HA 3.979 3.979 4.131 -0.152 RESID 24 (V): C 175.486 175.486 176.032 -0.546 RESID 24 (V): CA 63.610 63.610 62.280 1.330 RESID 24 (V): CB 33.682 33.682 32.189 1.493 RESID 24 (V): H 8.024 8.024 8.093 -0.069 RESID 25 (V): N 124.681 124.681 123.258 1.423 RESID 25 (V): HA 4.105 4.105 4.414 -0.309 RESID 25 (V): C 176.474 176.474 176.268 0.206 RESID 25 (V): CA 62.955 62.955 61.992 0.963 RESID 25 (V): CB 33.800 33.800 32.437 1.363 RESID 25 (V): H 8.163 8.163 8.292 -0.129 RESID 26 (G): N 114.084 114.084 112.885 1.199 RESID 26 (G): C 173.504 173.504 174.097 -0.593 RESID 26 (G): CA 45.708 45.708 45.025 0.683 RESID 26 (G): H 8.708 8.708 8.379 0.329 RESID 27 (T): N 112.911 112.911 116.750 -3.839 RESID 27 (T): HA 4.278 4.278 4.412 -0.134 RESID 27 (T): C 174.608 174.608 175.189 -0.581 RESID 27 (T): CA 62.387 62.387 61.431 0.956 RESID 27 (T): CB 71.565 71.565 69.725 1.840 RESID 27 (T): H 8.144 8.144 8.097 0.047 RESID 28 (A): N 126.827 126.827 127.461 -0.634 RESID 28 (A): HA 4.361 4.361 4.353 0.008 RESID 28 (A): C 177.378 177.378 177.107 0.271 RESID 28 (A): CA 53.301 53.301 52.137 1.164 RESID 28 (A): CB 20.067 20.067 19.525 0.542 RESID 28 (A): H 8.565 8.565 8.350 0.215 RESID 29 (A): N 124.929 124.929 124.706 0.223 RESID 29 (A): HA 4.358 4.358 4.573 -0.215 RESID 29 (A): C 177.686 177.686 176.771 0.915 RESID 29 (A): CA 53.347 53.347 51.747 1.600 RESID 29 (A): CB 20.121 20.121 19.567 0.554 RESID 29 (A): H 8.561 8.561 8.351 0.210 RESID 30 (V): N 119.449 119.449 119.169 0.280 RESID 30 (V): HA 4.031 4.031 4.326 -0.295 RESID 30 (V): C 176.732 176.732 176.354 0.378 RESID 30 (V): CA 63.739 63.739 60.999 2.740 RESID 30 (V): CB 33.525 33.525 31.767 1.758 RESID 30 (V): H 8.199 8.199 7.814 0.385 RESID 31 (G): N 113.570 113.570 108.430 5.140 RESID 31 (G): C 173.927 173.927 172.959 0.968 RESID 31 (G): CA 45.737 45.737 44.796 0.941 RESID 31 (G): H 8.408 8.408 8.917 -0.509 RESID 32 (T): N 115.558 115.558 114.757 0.801 RESID 32 (T): HA 4.390 4.390 4.288 0.102 RESID 32 (T): C 174.286 174.286 174.056 0.230 RESID 32 (T): CA 62.866 62.866 62.002 0.865 RESID 32 (T): CB 71.394 71.394 69.706 1.688 RESID 32 (T): H 8.159 8.159 8.065 0.094 RESID 33 (K): N 125.475 125.475 123.129 2.346 RESID 33 (K): HA 4.385 4.385 4.234 0.151 RESID 33 (K): C 176.047 176.047 177.143 -1.096 RESID 33 (K): CA 57.307 57.307 56.387 0.920 RESID 33 (K): CB 34.152 34.152 33.221 0.931 RESID 33 (K): H 8.566 8.566 9.422 -0.856 RESID 34 (A): N 125.792 125.792 120.919 4.873 RESID 34 (A): HA 4.292 4.292 3.946 0.346 RESID 34 (A): C 177.258 177.258 176.590 0.668 RESID 34 (A): CA 53.174 53.174 54.259 -1.085 RESID 34 (A): CB 20.591 20.591 17.097 3.494 RESID 34 (A): H 8.192 8.192 8.739 -0.547 RESID 35 (A): N 123.435 123.435 122.886 0.549 RESID 35 (A): HA 4.361 4.361 4.450 -0.089 RESID 35 (A): C 177.752 177.752 177.184 0.568 RESID 35 (A): CA 53.530 53.530 51.611 1.919 RESID 35 (A): CB 20.117 20.117 19.055 1.062 RESID 35 (A): H 8.331 8.331 7.923 0.408 RESID 36 (T): N 113.087 113.087 117.751 -4.664 RESID 36 (T): HA 4.276 4.276 4.000 0.276 RESID 36 (T): C 174.021 174.021 173.699 0.322 RESID 36 (T): CA 62.599 62.599 63.385 -0.786 RESID 36 (T): CB 70.801 70.801 67.457 3.344 RESID 36 (T): H 8.011 8.011 8.527 -0.516 RESID 37 (D): N 124.568 124.568 122.725 1.843 RESID 37 (D): HA 4.897 4.897 4.938 -0.041 RESID 37 (D): CA 52.826 52.826 52.557 0.269 RESID 37 (D): CB 42.509 42.509 41.933 0.576 RESID 37 (D): H 8.385 8.385 8.429 -0.044 RESID 38 (P): HA 4.406 4.406 4.372 0.034 RESID 38 (P): C 177.563 177.563 176.180 1.383 RESID 38 (P): CA 64.966 64.966 62.633 2.333 RESID 38 (P): CB 33.137 33.137 30.632 2.505 RESID 39 (R): N 118.650 118.650 121.105 -2.455 RESID 39 (R): HA 4.253 4.253 3.990 0.263 RESID 39 (R): C 177.031 177.031 176.678 0.353 RESID 39 (R): CA 57.624 57.624 55.995 1.629 RESID 39 (R): CB 31.158 31.158 29.204 1.954 RESID 39 (R): H 8.447 8.447 8.204 0.243 RESID 40 (S): N 115.525 115.525 116.817 -1.292 RESID 40 (S): HA 4.449 4.449 4.212 0.237 RESID 40 (S): C 174.646 174.646 174.941 -0.295 RESID 40 (S): CA 59.384 59.384 60.564 -1.180 RESID 40 (S): CB 64.705 64.705 63.369 1.336 RESID 40 (S): H 8.069 8.069 8.645 -0.576 RESID 41 (V): N 121.035 121.035 119.772 1.263 RESID 41 (V): HA 4.135 4.135 4.010 0.125 RESID 41 (V): C 176.664 176.664 178.052 -1.388 RESID 41 (V): CA 63.497 63.497 63.453 0.044 RESID 41 (V): CB 33.529 33.529 31.814 1.715 RESID 41 (V): H 7.945 7.945 7.728 0.217 RESID 42 (G): N 111.918 111.918 107.503 4.415 RESID 42 (G): C 174.263 174.263 175.350 -1.087 RESID 42 (G): CA 46.257 46.257 45.998 0.258 RESID 42 (G): H 8.417 8.417 8.187 0.230 RESID 43 (T): N 114.612 114.612 120.201 -5.589 RESID 43 (T): HA 4.276 4.276 4.243 0.033 RESID 43 (T): C 174.296 174.296 173.533 0.763 RESID 43 (T): CA 62.747 62.747 63.176 -0.429 RESID 43 (T): CB 70.787 70.787 69.617 1.170 RESID 43 (T): H 8.022 8.022 7.973 0.049 RESID 44 (Q): N 123.904 123.904 123.651 0.253 RESID 44 (Q): HA 4.363 4.363 4.457 -0.094 RESID 44 (Q): C 175.572 175.572 173.795 1.777 RESID 44 (Q): CA 56.331 56.331 54.220 2.111 RESID 44 (Q): CB 30.324 30.324 30.979 -0.655 RESID 44 (Q): H 8.449 8.449 8.254 0.195 RESID 45 (V): N 123.584 123.584 121.533 2.051 RESID 45 (V): HA 4.157 4.157 3.994 0.163 RESID 45 (V): C 175.015 175.015 174.618 0.397 RESID 45 (V): CA 62.374 62.374 62.687 -0.313 RESID 45 (V): CB 34.335 34.335 32.185 2.150 RESID 45 (V): H 8.436 8.436 8.271 0.165 RESID 46 (D): N 125.417 125.417 128.311 -2.894 RESID 46 (D): HA 4.472 4.472 4.608 -0.136 RESID 46 (D): C 175.617 175.617 175.374 0.243 RESID 46 (D): CA 55.283 55.283 53.316 1.967 RESID 46 (D): CB 42.855 42.855 43.715 -0.860 RESID 46 (D): H 8.319 8.319 8.181 0.138 RESID 47 (D): N 122.000 122.000 124.541 -2.541 RESID 47 (D): HA 4.237 4.237 4.422 -0.185 RESID 47 (D): C 177.746 177.746 178.105 -0.359 RESID 47 (D): CA 58.855 58.855 57.519 1.336 RESID 47 (D): CB 41.971 41.971 40.865 1.106 RESID 47 (D): H 8.461 8.461 8.758 -0.297 RESID 48 (G): N 106.617 106.617 106.514 0.103 RESID 48 (G): C 176.805 176.805 175.875 0.930 RESID 48 (G): CA 48.034 48.034 47.117 0.917 RESID 48 (G): H 8.474 8.474 8.650 -0.176 RESID 49 (T): N 119.992 119.992 120.053 -0.061 RESID 49 (T): HA 3.901 3.901 3.962 -0.061 RESID 49 (T): C 176.215 176.215 176.427 -0.212 RESID 49 (T): CA 67.179 67.179 66.500 0.679 RESID 49 (T): CB 68.770 68.770 68.782 -0.012 RESID 49 (T): H 7.923 7.923 7.744 0.179 RESID 50 (L): N 123.588 123.588 122.621 0.967 RESID 50 (L): HA 3.935 3.935 3.964 -0.029 RESID 50 (L): C 178.218 178.218 178.469 -0.251 RESID 50 (L): CA 59.300 59.300 59.179 0.121 RESID 50 (L): CB 41.767 41.767 41.965 -0.198 RESID 50 (L): H 8.344 8.344 8.598 -0.254 RESID 51 (E): N 117.872 117.872 119.833 -1.961 RESID 51 (E): HA 3.559 3.559 3.946 -0.387 RESID 51 (E): C 178.893 178.893 179.330 -0.437 RESID 51 (E): CA 61.399 61.399 59.858 1.540 RESID 51 (E): CB 29.881 29.881 29.645 0.236 RESID 51 (E): H 8.308 8.308 7.832 0.476 RESID 52 (V): N 119.174 119.174 119.112 0.062 RESID 52 (V): HA 3.750 3.750 3.609 0.141 RESID 52 (V): C 179.479 179.479 177.821 1.658 RESID 52 (V): CA 67.576 67.576 67.048 0.528 RESID 52 (V): CB 32.675 32.675 31.708 0.967 RESID 52 (V): H 7.759 7.759 8.211 -0.452 RESID 53 (R): N 121.213 121.213 119.541 1.672 RESID 53 (R): HA 4.084 4.084 4.070 0.014 RESID 53 (R): C 180.414 180.414 178.631 1.783 RESID 53 (R): CA 60.850 60.850 59.481 1.369 RESID 53 (R): CB 32.440 32.440 29.683 2.757 RESID 53 (R): H 8.619 8.619 8.319 0.300 RESID 54 (V): N 120.336 120.336 116.333 4.003 RESID 54 (V): HA 3.720 3.720 3.744 -0.024 RESID 54 (V): C 177.448 177.448 177.291 0.157 RESID 54 (V): CA 67.747 67.747 65.813 1.934 RESID 54 (V): CB 32.504 32.504 31.418 1.086 RESID 54 (V): H 8.789 8.789 8.201 0.588 RESID 55 (N): N 118.616 118.616 120.252 -1.636 RESID 55 (N): HA 4.343 4.343 4.416 -0.073 RESID 55 (N): C 178.677 178.677 177.731 0.946 RESID 55 (N): CA 58.322 58.322 56.675 1.647 RESID 55 (N): CB 39.679 39.679 38.161 1.518 RESID 55 (N): H 8.691 8.691 8.280 0.411 RESID 56 (S): N 115.419 115.419 116.833 -1.414 RESID 56 (S): HA 4.159 4.159 4.176 -0.017 RESID 56 (S): C 176.564 176.564 176.482 0.082 RESID 56 (S): CA 62.591 62.591 62.157 0.434 RESID 56 (S): CB 63.682 63.682 62.954 0.728 RESID 56 (S): H 8.744 8.744 8.438 0.306 RESID 57 (A): N 124.318 124.318 123.801 0.517 RESID 57 (A): HA 4.107 4.107 4.019 0.088 RESID 57 (A): C 180.741 180.741 179.312 1.429 RESID 57 (A): CA 56.307 56.307 54.808 1.499 RESID 57 (A): CB 19.296 19.296 18.449 0.847 RESID 57 (A): H 7.638 7.638 8.282 -0.644 RESID 58 (L): N 118.543 118.543 118.729 -0.186 RESID 58 (L): HA 3.974 3.974 3.953 0.021 RESID 58 (L): C 178.656 178.656 178.576 0.080 RESID 58 (L): CA 59.108 59.108 58.129 0.980 RESID 58 (L): CB 42.838 42.838 42.017 0.821 RESID 58 (L): H 8.392 8.392 8.331 0.061 RESID 59 (S): N 110.851 110.851 111.060 -0.209 RESID 59 (S): HA 4.122 4.122 4.176 -0.054 RESID 59 (S): C 174.223 174.223 175.461 -1.238 RESID 59 (S): CA 61.658 61.658 61.095 0.563 RESID 59 (S): CB 64.420 64.420 63.092 1.328 RESID 59 (S): H 7.832 7.832 7.839 -0.007 RESID 60 (K): N 118.073 118.073 121.067 -2.994 RESID 60 (K): HA 4.157 4.157 4.228 -0.071 RESID 60 (K): C 176.340 176.340 176.452 -0.112 RESID 60 (K): CA 57.565 57.565 57.555 0.010 RESID 60 (K): CB 33.415 33.415 32.864 0.551 RESID 60 (K): H 7.073 7.073 7.455 -0.382 RESID 61 (D): N 121.471 121.471 122.005 -0.534 RESID 61 (D): HA 4.697 4.697 4.794 -0.097 RESID 61 (D): C 174.671 174.671 175.859 -1.188 RESID 61 (D): CA 54.534 54.534 54.312 0.222 RESID 61 (D): CB 43.767 43.767 41.567 2.200 RESID 61 (D): H 7.517 7.517 7.860 -0.343 RESID 62 (E): N 125.751 125.751 127.476 -1.725 RESID 62 (E): HA 3.910 3.910 3.841 0.069 RESID 62 (E): C 178.138 178.138 177.807 0.331 RESID 62 (E): CA 60.448 60.448 60.037 0.411 RESID 62 (E): CB 30.782 30.782 29.883 0.899 RESID 62 (E): H 8.682 8.682 8.616 0.066 RESID 63 (Q): N 117.838 117.838 116.615 1.223 RESID 63 (Q): HA 4.121 4.121 4.064 0.057 RESID 63 (Q): C 178.380 178.380 178.354 0.026 RESID 63 (Q): CA 60.271 60.271 58.344 1.927 RESID 63 (Q): CB 29.815 29.815 27.876 1.939 RESID 63 (Q): H 8.064 8.064 8.617 -0.553 RESID 64 (I): N 121.112 121.112 121.163 -0.051 RESID 64 (I): HA 3.428 3.428 3.752 -0.324 RESID 64 (I): C 177.601 177.601 177.284 0.317 RESID 64 (I): CA 67.211 67.211 64.977 2.234 RESID 64 (I): CB 38.348 38.348 38.177 0.171 RESID 64 (I): H 8.421 8.421 7.393 1.028 RESID 65 (K): N 116.289 116.289 116.985 -0.696 RESID 65 (K): HA 4.088 4.088 4.507 -0.419 RESID 65 (K): C 178.269 178.269 177.395 0.874 RESID 65 (K): CA 59.040 59.040 57.635 1.405 RESID 65 (K): CB 33.345 33.345 32.084 1.261 RESID 65 (K): H 8.016 8.016 7.965 0.051 RESID 66 (K): N 115.520 115.520 120.817 -5.297 RESID 66 (K): HA 4.324 4.324 4.226 0.098 RESID 66 (K): C 178.543 178.543 177.739 0.804 RESID 66 (K): CA 59.184 59.184 58.715 0.469 RESID 66 (K): CB 35.252 35.252 33.297 1.956 RESID 66 (K): H 7.764 7.764 7.985 -0.221 RESID 67 (E): N 115.048 115.048 115.451 -0.403 RESID 67 (E): HA 4.459 4.459 4.461 -0.002 RESID 67 (E): C 175.334 175.334 174.973 0.361 RESID 67 (E): CA 58.002 58.002 56.109 1.893 RESID 67 (E): CB 33.301 33.301 32.249 1.052 RESID 67 (E): H 8.331 8.331 7.774 0.557 RESID 68 (A): N 119.016 119.016 122.115 -3.099 RESID 68 (A): HA 5.003 5.003 4.774 0.229 RESID 68 (A): C 174.999 174.999 175.603 -0.604 RESID 68 (A): CA 50.847 50.847 50.905 -0.058 RESID 68 (A): CB 23.074 23.074 21.618 1.456 RESID 68 (A): H 7.870 7.870 7.642 0.228 RESID 69 (R): N 122.196 122.196 122.408 -0.212 RESID 69 (R): HA 4.382 4.382 4.926 -0.544 RESID 69 (R): C 173.247 173.247 174.310 -1.063 RESID 69 (R): CA 56.591 56.591 55.101 1.490 RESID 69 (R): CB 33.540 33.540 31.966 1.574 RESID 69 (R): H 8.562 8.562 9.029 -0.467 RESID 70 (I): N 125.388 125.388 123.901 1.487 RESID 70 (I): HA 4.855 4.855 4.655 0.200 RESID 70 (I): C 174.775 174.775 174.911 -0.136 RESID 70 (I): CA 60.378 60.378 60.215 0.163 RESID 70 (I): CB 41.422 41.422 40.433 0.989 RESID 70 (I): H 8.211 8.211 8.485 -0.273 RESID 71 (N): N 126.356 126.356 124.575 1.781 RESID 71 (N): HA 5.169 5.169 5.054 0.115 RESID 71 (N): C 172.962 172.962 173.440 -0.478 RESID 71 (N): CA 52.569 52.569 51.835 0.734 RESID 71 (N): CB 42.743 42.743 41.911 0.832 RESID 71 (N): H 9.211 9.211 9.032 0.179 RESID 72 (V): N 119.007 119.007 123.652 -4.645 RESID 72 (V): HA 4.887 4.887 4.464 0.423 RESID 72 (V): C 175.226 175.226 174.633 0.593 RESID 72 (V): CA 61.602 61.602 60.269 1.333 RESID 72 (V): CB 36.098 36.098 33.932 2.166 RESID 72 (V): H 8.300 8.300 8.523 -0.223 RESID 73 (T): N 123.404 123.404 123.761 -0.357 RESID 73 (T): HA 4.684 4.684 4.820 -0.136 RESID 73 (T): C 171.621 171.621 172.673 -1.052 RESID 73 (T): CA 62.043 62.043 61.306 0.737 RESID 73 (T): CB 72.668 72.668 70.793 1.875 RESID 73 (T): H 8.601 8.601 8.949 -0.348 RESID 74 (A): N 129.797 129.797 129.822 -0.025 RESID 74 (A): HA 5.725 5.725 5.014 0.711 RESID 74 (A): C 176.399 176.399 175.539 0.860 RESID 74 (A): CA 50.702 50.702 50.658 0.044 RESID 74 (A): CB 24.470 24.470 22.010 2.460 RESID 74 (A): H 10.017 10.017 9.096 0.921 RESID 75 (Y): N 119.098 119.098 119.186 -0.088 RESID 75 (Y): HA 4.612 4.612 4.993 -0.381 RESID 75 (Y): C 174.901 174.901 174.765 0.136 RESID 75 (Y): CA 59.532 59.532 57.168 2.364 RESID 75 (Y): CB 41.521 41.521 41.278 0.243 RESID 75 (Y): H 8.929 8.929 8.769 0.160 RESID 76 (Q): N 130.882 130.882 124.359 6.523 RESID 76 (Q): HA 3.727 3.727 3.957 -0.230 RESID 76 (Q): C 176.768 176.768 175.854 0.914 RESID 76 (Q): CA 57.026 57.026 57.193 -0.167 RESID 76 (Q): CB 27.602 27.602 27.783 -0.181 RESID 76 (Q): H 10.082 10.082 9.414 0.668 RESID 77 (G): N 106.396 106.396 105.194 1.202 RESID 77 (G): C 173.173 173.173 173.290 -0.117 RESID 77 (G): CA 46.664 46.664 45.277 1.387 RESID 77 (G): H 9.218 9.218 8.925 0.293 RESID 78 (K): N 121.088 121.088 119.782 1.306 RESID 78 (K): HA 4.891 4.891 4.702 0.189 RESID 78 (K): C 175.585 175.585 174.077 1.508 RESID 78 (K): CA 56.458 56.458 54.447 2.011 RESID 78 (K): CB 33.459 33.459 34.571 -1.112 RESID 78 (K): H 7.964 7.964 7.310 0.654 RESID 79 (V): N 122.912 122.912 119.834 3.078 RESID 79 (V): HA 4.309 4.309 4.781 -0.472 RESID 79 (V): C 172.662 172.662 173.287 -0.625 RESID 79 (V): CA 62.667 62.667 59.723 2.944 RESID 79 (V): CB 35.267 35.267 36.101 -0.834 RESID 79 (V): H 8.898 8.898 8.664 0.234 RESID 80 (L): N 131.036 131.036 129.177 1.859 RESID 80 (L): HA 4.937 4.937 5.562 -0.625 RESID 80 (L): C 174.406 174.406 174.385 0.021 RESID 80 (L): CA 54.962 54.962 53.236 1.726 RESID 80 (L): CB 45.283 45.283 45.878 -0.595 RESID 80 (L): H 9.508 9.508 9.249 0.259 RESID 81 (L): N 124.583 124.583 126.012 -1.429 RESID 81 (L): HA 4.888 4.888 5.519 -0.631 RESID 81 (L): C 174.480 174.480 175.405 -0.925 RESID 81 (L): CA 53.850 53.850 53.259 0.591 RESID 81 (L): CB 44.127 44.127 44.694 -0.567 RESID 81 (L): H 8.364 8.364 9.081 -0.717 RESID 82 (V): N 113.407 113.407 116.489 -3.082 RESID 82 (V): HA 4.131 4.131 5.655 -1.524 RESID 82 (V): C 173.952 173.952 175.532 -1.580 RESID 82 (V): CA 58.973 58.973 58.803 0.170 RESID 82 (V): CB 35.546 35.546 35.195 0.351 RESID 82 (V): H 8.180 8.180 8.582 -0.402 RESID 83 (G): N 107.677 107.677 109.858 -2.181 RESID 83 (G): C 174.886 174.886 171.652 3.234 RESID 83 (G): CA 44.504 44.504 46.257 -1.753 RESID 83 (G): H 9.662 9.662 8.152 1.510 RESID 84 (Q): N 123.584 123.584 120.380 3.204 RESID 84 (Q): C 174.350 174.350 173.738 0.612 RESID 84 (Q): CA 56.850 56.850 55.271 1.579 RESID 84 (Q): CB 33.853 33.853 33.024 0.829 RESID 84 (Q): H 9.057 9.057 8.788 0.269 RESID 85 (S): N 114.430 114.430 121.483 -7.053 RESID 85 (S): CA 62.782 62.782 55.054 7.728 RESID 85 (S): CB 67.222 67.222 65.066 2.156 RESID 85 (S): H 8.366 8.366 8.481 -0.115 RESID 86 (P): HA 4.354 4.354 4.285 0.069 RESID 86 (P): C 175.810 175.810 176.363 -0.553 RESID 86 (P): CA 65.003 65.003 64.423 0.580 RESID 86 (P): CB 33.354 33.354 32.045 1.309 RESID 87 (N): N 112.562 112.562 114.981 -2.419 RESID 87 (N): HA 4.898 4.898 4.780 0.118 RESID 87 (N): C 175.699 175.699 175.783 -0.084 RESID 87 (N): CA 53.244 53.244 51.891 1.353 RESID 87 (N): CB 42.290 42.290 40.003 2.287 RESID 87 (N): H 7.400 7.400 8.037 -0.637 RESID 88 (A): N 127.024 127.024 124.988 2.036 RESID 88 (A): HA 4.042 4.042 4.219 -0.177 RESID 88 (A): C 179.540 179.540 178.728 0.812 RESID 88 (A): CA 55.607 55.607 54.835 0.772 RESID 88 (A): CB 19.528 19.528 18.407 1.121 RESID 88 (A): H 9.111 9.111 8.753 0.358 RESID 89 (E): N 120.709 120.709 118.641 2.068 RESID 89 (E): HA 4.060 4.060 4.050 0.010 RESID 89 (E): C 179.667 179.667 178.860 0.807 RESID 89 (E): CA 60.707 60.707 59.014 1.693 RESID 89 (E): CB 29.721 29.721 28.602 1.119 RESID 89 (E): H 8.527 8.527 8.964 -0.437 RESID 90 (L): N 119.223 119.223 120.483 -1.260 RESID 90 (L): HA 3.940 3.940 4.002 -0.062 RESID 90 (L): C 178.643 178.643 179.088 -0.445 RESID 90 (L): CA 58.650 58.650 57.660 0.990 RESID 90 (L): CB 41.765 41.765 42.006 -0.241 RESID 90 (L): H 7.949 7.949 7.512 0.437 RESID 91 (S): N 112.668 112.668 115.038 -2.370 RESID 91 (S): HA 3.942 3.942 4.123 -0.181 RESID 91 (S): C 175.678 175.678 176.586 -0.908 RESID 91 (S): CA 61.372 61.372 61.747 -0.375 RESID 91 (S): CB 63.564 63.564 62.617 0.947 RESID 91 (S): H 6.922 6.922 7.687 -0.765 RESID 92 (A): N 122.203 122.203 125.964 -3.761 RESID 92 (A): HA 3.862 3.862 4.067 -0.205 RESID 92 (A): C 180.831 180.831 178.782 2.049 RESID 92 (A): CA 56.045 56.045 54.878 1.167 RESID 92 (A): CB 18.894 18.894 18.402 0.492 RESID 92 (A): H 7.787 7.787 8.326 -0.539 RESID 93 (R): N 120.613 120.613 119.657 0.956 RESID 93 (R): HA 4.026 4.026 4.004 0.022 RESID 93 (R): C 177.924 177.924 178.202 -0.278 RESID 93 (R): CA 60.429 60.429 59.252 1.177 RESID 93 (R): CB 31.583 31.583 30.231 1.352 RESID 93 (R): H 8.112 8.112 8.504 -0.392 RESID 94 (A): N 121.200 121.200 121.981 -0.781 RESID 94 (A): HA 3.754 3.754 3.965 -0.211 RESID 94 (A): C 178.440 178.440 178.958 -0.518 RESID 94 (A): CA 56.029 56.029 55.293 0.736 RESID 94 (A): CB 19.176 19.176 18.176 1.000 RESID 94 (A): H 8.101 8.101 8.243 -0.142 RESID 95 (K): N 116.685 116.685 119.188 -2.503 RESID 95 (K): HA 3.641 3.641 3.861 -0.220 RESID 95 (K): C 177.153 177.153 178.717 -1.564 RESID 95 (K): CA 61.094 61.094 59.723 1.371 RESID 95 (K): CB 33.135 33.135 32.392 0.743 RESID 95 (K): H 7.599 7.599 7.984 -0.385 RESID 96 (Q): N 118.337 118.337 117.029 1.308 RESID 96 (Q): HA 3.946 3.946 4.086 -0.140 RESID 96 (Q): C 179.334 179.334 178.834 0.500 RESID 96 (Q): CA 59.940 59.940 58.555 1.385 RESID 96 (Q): CB 29.294 29.294 28.434 0.860 RESID 96 (Q): H 7.754 7.754 7.964 -0.210 RESID 97 (I): N 120.633 120.633 120.094 0.539 RESID 97 (I): C 179.622 179.622 176.843 2.779 RESID 97 (I): CA 66.266 66.266 63.360 2.906 RESID 97 (I): CB 39.275 39.275 37.991 1.284 RESID 97 (I): H 8.566 8.566 7.985 0.581 RESID 98 (A): N 122.084 122.084 121.969 0.115 RESID 98 (A): HA 3.883 3.883 4.049 -0.166 RESID 98 (A): C 177.663 177.663 178.543 -0.880 RESID 98 (A): CA 56.537 56.537 54.816 1.721 RESID 98 (A): CB 20.412 20.412 19.491 0.922 RESID 98 (A): H 8.268 8.268 7.974 0.294 RESID 99 (M): N 112.053 112.053 114.029 -1.976 RESID 99 (M): HA 3.886 3.886 4.380 -0.494 RESID 99 (M): C 177.095 177.095 178.310 -1.215 RESID 99 (M): CA 58.750 58.750 56.917 1.833 RESID 99 (M): CB 34.591 34.591 33.679 0.912 RESID 100 (G): N 104.372 104.372 109.411 -5.039 RESID 100 (G): C 174.134 174.134 173.825 0.309 RESID 100 (G): CA 45.739 45.739 45.763 -0.024 RESID 100 (G): H 7.509 7.509 7.870 -0.361 RESID 101 (V): N 122.787 122.787 121.942 0.845 RESID 101 (V): HA 3.795 3.795 4.208 -0.413 RESID 101 (V): C 175.927 175.927 174.629 1.298 RESID 101 (V): CA 63.507 63.507 61.844 1.663 RESID 101 (V): CB 32.522 32.522 32.686 -0.164 RESID 101 (V): H 7.289 7.289 8.160 -0.871 RESID 102 (D): N 129.235 129.235 128.610 0.625 RESID 102 (D): HA 4.265 4.265 4.611 -0.346 RESID 102 (D): C 175.482 175.482 175.848 -0.366 RESID 102 (D): CA 57.152 57.152 54.437 2.715 RESID 102 (D): CB 41.565 41.565 41.068 0.497 RESID 102 (D): H 8.546 8.546 8.518 0.028 RESID 103 (G): N 113.812 113.812 109.658 4.154 RESID 103 (G): C 173.605 173.605 173.596 0.009 RESID 103 (G): CA 45.623 45.623 45.861 -0.238 RESID 103 (G): H 8.500 8.500 8.385 0.115 RESID 104 (A): N 122.115 122.115 122.863 -0.748 RESID 104 (A): HA 4.270 4.270 4.099 0.171 RESID 104 (A): C 175.845 175.845 177.484 -1.639 RESID 104 (A): CA 52.204 52.204 52.164 0.040 RESID 104 (A): CB 19.199 19.199 18.660 0.539 RESID 104 (A): H 7.714 7.714 7.672 0.042 RESID 105 (N): N 123.360 123.360 123.108 0.252 RESID 105 (N): HA 4.791 4.791 4.588 0.203 RESID 105 (N): C 176.087 176.087 175.029 1.058 RESID 105 (N): CA 55.426 55.426 54.905 0.521 RESID 105 (N): CB 40.684 40.684 39.509 1.175 RESID 105 (N): H 9.144 9.144 8.432 0.712 RESID 106 (E): N 118.819 118.819 116.034 2.785 RESID 106 (E): HA 4.877 4.877 4.451 0.426 RESID 106 (E): C 174.076 174.076 173.686 0.390 RESID 106 (E): CA 56.775 56.775 55.177 1.598 RESID 106 (E): CB 34.853 34.853 32.401 2.451 RESID 106 (E): H 7.725 7.725 7.898 -0.173 RESID 107 (V): N 122.777 122.777 121.413 1.364 RESID 107 (V): C 174.360 174.360 175.249 -0.889 RESID 107 (V): CA 61.740 61.740 60.122 1.618 RESID 107 (V): CB 35.769 35.769 32.458 3.311 RESID 107 (V): H 8.681 8.681 8.455 0.226 RESID 108 (Y): N 128.545 128.545 127.636 0.909 RESID 108 (Y): C 174.442 174.442 174.217 0.225 RESID 108 (Y): CA 57.327 57.327 56.777 0.550 RESID 108 (Y): CB 40.611 40.611 39.770 0.841 RESID 108 (Y): H 9.594 9.594 8.993 0.601 RESID 109 (N): N 121.787 121.787 123.950 -2.163 RESID 109 (N): HA 4.892 4.892 5.526 -0.634 RESID 109 (N): C 174.608 174.608 174.167 0.441 RESID 109 (N): CA 52.984 52.984 52.050 0.934 RESID 109 (N): CB 39.208 39.208 41.323 -2.115 RESID 109 (N): H 8.899 8.899 8.869 0.030 RESID 110 (E): N 126.212 126.212 126.582 -0.370 RESID 110 (E): C 174.859 174.859 174.404 0.455 RESID 110 (E): CA 54.985 54.985 55.178 -0.193 RESID 110 (E): CB 30.059 30.059 31.904 -1.845 RESID 110 (E): H 8.586 8.586 9.074 -0.488 RESID 111 (I): N 120.638 120.638 124.976 -4.338 RESID 111 (I): HA 3.385 3.385 4.689 -1.304 RESID 111 (I): C 177.395 177.395 176.425 0.970 RESID 111 (I): CA 64.041 64.041 59.235 4.806 RESID 111 (I): CB 38.786 38.786 39.260 -0.473 RESID 111 (I): H 7.510 7.510 8.867 -1.357 RESID 112 (R): N 128.288 128.288 128.812 -0.524 RESID 112 (R): C 175.255 175.255 175.013 0.242 RESID 112 (R): CA 53.742 53.742 55.006 -1.264 RESID 112 (R): CB 31.351 31.351 28.232 3.119 RESID 112 (R): H 8.382 8.382 8.837 -0.455 RESID 113 (Q): N 121.245 121.245 120.710 0.535 RESID 113 (Q): HA 4.960 4.960 4.500 0.460 RESID 113 (Q): C 176.722 176.722 175.028 1.694 RESID 113 (Q): CA 56.227 56.227 55.334 0.893 RESID 113 (Q): CB 29.898 29.898 31.351 -1.453 RESID 113 (Q): H 8.565 8.565 8.031 0.534 RESID 114 (G): N 115.185 115.185 110.420 4.765 RESID 114 (G): C 171.061 171.061 173.340 -2.279 RESID 114 (G): CA 45.317 45.317 44.291 1.026 RESID 114 (G): H 8.151 8.151 8.172 -0.021 RESID 115 (Q): N 115.852 115.852 122.816 -6.964 RESID 115 (Q): HA 4.484 4.484 4.634 -0.150 RESID 115 (Q): CA 54.033 54.033 54.055 -0.022 RESID 115 (Q): CB 29.558 29.558 28.703 0.855 RESID 115 (Q): H 7.903 7.903 8.281 -0.378 RESID 116 (P): C 177.337 177.337 176.650 0.687 RESID 116 (P): CA 64.336 64.336 62.567 1.769 RESID 116 (P): CB 33.714 33.714 32.697 1.017 RESID 117 (I): N 118.035 118.035 119.350 -1.315 RESID 117 (I): HA 4.245 4.245 4.063 0.182 RESID 117 (I): C 175.481 175.481 175.660 -0.179 RESID 117 (I): CA 62.714 62.714 62.224 0.490 RESID 117 (I): CB 39.312 39.312 38.620 0.692 RESID 117 (I): H 7.235 7.235 8.877 -1.642 RESID 118 (G): N 106.683 106.683 106.300 0.383 RESID 118 (G): C 174.367 174.367 173.366 1.001 RESID 118 (G): CA 44.869 44.869 44.419 0.450 RESID 118 (G): H 8.117 8.117 7.503 0.614 RESID 119 (L): N 118.761 118.761 120.509 -1.748 RESID 119 (L): HA 4.072 4.072 4.235 -0.163 RESID 119 (L): C 180.666 180.666 178.174 2.492 RESID 119 (L): CA 58.816 58.816 57.788 1.028 RESID 119 (L): CB 43.027 43.027 41.719 1.308 RESID 119 (L): H 8.388 8.388 8.477 -0.089 RESID 120 (G): N 109.088 109.088 108.536 0.552 RESID 120 (G): C 177.039 177.039 175.831 1.208 RESID 120 (G): CA 47.986 47.986 47.254 0.732 RESID 120 (G): H 8.921 8.921 8.659 0.262 RESID 121 (E): N 123.826 123.826 121.681 2.145 RESID 121 (E): HA 4.127 4.127 4.160 -0.033 RESID 121 (E): C 178.795 178.795 178.603 0.192 RESID 121 (E): CA 60.744 60.744 58.581 2.163 RESID 121 (E): CB 30.620 30.620 29.030 1.590 RESID 121 (E): H 8.173 8.173 8.391 -0.218 RESID 122 (A): N 122.626 122.626 122.928 -0.302 RESID 122 (A): HA 4.205 4.205 3.985 0.220 RESID 122 (A): C 180.721 180.721 180.017 0.704 RESID 122 (A): CA 56.059 56.059 55.172 0.887 RESID 122 (A): CB 19.080 19.080 18.380 0.700 RESID 122 (A): H 8.443 8.443 8.036 0.407 RESID 123 (S): N 114.755 114.755 114.542 0.213 RESID 123 (S): HA 4.381 4.381 4.106 0.275 RESID 123 (S): C 177.353 177.353 177.108 0.245 RESID 123 (S): CA 62.656 62.656 62.634 0.022 RESID 123 (S): CB 63.438 63.438 62.996 0.442 RESID 123 (S): H 8.349 8.349 8.490 -0.141 RESID 124 (N): N 122.791 122.791 119.610 3.181 RESID 124 (N): HA 4.669 4.669 4.927 -0.258 RESID 124 (N): C 176.973 176.973 177.504 -0.531 RESID 124 (N): CA 57.570 57.570 56.252 1.318 RESID 124 (N): CB 39.520 39.520 38.704 0.816 RESID 124 (N): H 7.759 7.759 7.561 0.198 RESID 125 (D): N 121.109 121.109 120.930 0.179 RESID 125 (D): HA 4.448 4.448 4.439 0.009 RESID 125 (D): C 178.314 178.314 178.620 -0.306 RESID 125 (D): CA 58.905 58.905 57.795 1.110 RESID 125 (D): CB 40.895 40.895 40.603 0.292 RESID 125 (D): H 8.176 8.176 8.841 -0.665 RESID 126 (T): N 115.915 115.915 116.372 -0.457 RESID 126 (T): HA 3.987 3.987 4.167 -0.180 RESID 126 (T): C 176.741 176.741 176.268 0.473 RESID 126 (T): CA 67.650 67.650 66.559 1.091 RESID 126 (T): CB 69.683 69.683 68.945 0.738 RESID 126 (T): H 7.896 7.896 8.265 -0.369 RESID 127 (W): N 124.991 124.991 125.244 -0.253 RESID 127 (W): HA 4.431 4.431 4.364 0.067 RESID 127 (W): C 178.246 178.246 177.277 0.969 RESID 127 (W): CA 61.962 61.962 61.372 0.590 RESID 127 (W): CB 29.875 29.875 28.993 0.882 RESID 127 (W): H 7.885 7.885 7.816 0.069 RESID 128 (I): N 121.564 121.564 120.086 1.478 RESID 128 (I): HA 3.294 3.294 2.957 0.337 RESID 128 (I): C 177.992 177.992 178.131 -0.139 RESID 128 (I): CA 67.452 67.452 65.945 1.507 RESID 128 (I): CB 38.461 38.461 37.833 0.628 RESID 128 (I): H 8.767 8.767 8.670 0.097 RESID 129 (T): N 118.077 118.077 116.681 1.396 RESID 129 (T): HA 3.450 3.450 3.908 -0.458 RESID 129 (T): C 175.846 175.846 176.756 -0.910 RESID 129 (T): CA 68.366 68.366 67.259 1.107 RESID 129 (T): CB 69.176 69.176 68.646 0.530 RESID 129 (T): H 8.748 8.748 8.225 0.523 RESID 130 (T): N 116.905 116.905 117.942 -1.037 RESID 130 (T): HA 3.783 3.783 3.911 -0.128 RESID 130 (T): C 176.583 176.583 176.165 0.418 RESID 130 (T): CA 67.805 67.805 67.558 0.247 RESID 130 (T): CB 69.648 69.648 68.862 0.786 RESID 130 (T): H 8.059 8.059 8.040 0.019 RESID 131 (K): N 124.221 124.221 121.674 2.547 RESID 131 (K): HA 3.904 3.904 4.069 -0.165 RESID 131 (K): C 179.483 179.483 179.080 0.403 RESID 131 (K): CA 59.847 59.847 59.419 0.428 RESID 131 (K): CB 32.891 32.891 31.971 0.919 RESID 131 (K): H 8.146 8.146 7.821 0.325 RESID 132 (V): N 120.235 120.235 117.343 2.892 RESID 132 (V): HA 3.349 3.349 3.698 -0.349 RESID 132 (V): C 178.101 178.101 177.600 0.501 RESID 132 (V): CA 68.299 68.299 65.223 3.076 RESID 132 (V): CB 32.609 32.609 30.785 1.823 RESID 132 (V): H 9.176 9.176 8.236 0.940 RESID 133 (R): N 117.544 117.544 120.445 -2.901 RESID 133 (R): HA 3.797 3.797 4.035 -0.238 RESID 133 (R): C 178.925 178.925 178.347 0.578 RESID 133 (R): CA 61.552 61.552 59.708 1.844 RESID 133 (R): CB 31.128 31.128 29.610 1.518 RESID 133 (R): H 8.690 8.690 8.230 0.460 RESID 134 (S): N 113.254 113.254 117.144 -3.890 RESID 134 (S): HA 4.210 4.210 4.180 0.030 RESID 134 (S): C 176.870 176.870 177.259 -0.389 RESID 134 (S): CA 62.751 62.751 62.339 0.412 RESID 134 (S): CB 63.623 63.623 62.774 0.849 RESID 134 (S): H 8.074 8.074 8.290 -0.216 RESID 135 (Q): N 120.359 120.359 121.889 -1.530 RESID 135 (Q): HA 4.130 4.130 4.173 -0.043 RESID 135 (Q): C 179.464 179.464 178.497 0.967 RESID 135 (Q): CA 58.853 58.853 58.765 0.088 RESID 135 (Q): CB 29.922 29.922 28.999 0.923 RESID 135 (Q): H 7.944 7.944 8.342 -0.398 RESID 136 (L): N 120.435 120.435 120.532 -0.097 RESID 136 (L): C 178.802 178.802 179.832 -1.030 RESID 136 (L): CA 59.153 59.153 57.810 1.343 RESID 136 (L): CB 42.362 42.362 41.929 0.433 RESID 136 (L): H 8.456 8.456 8.140 0.316 RESID 137 (L): N 116.989 116.989 117.635 -0.646 RESID 137 (L): HA 4.189 4.189 4.166 0.023 RESID 137 (L): C 178.647 178.647 178.125 0.522 RESID 137 (L): CA 58.269 58.269 56.715 1.554 RESID 137 (L): CB 43.184 43.184 41.669 1.515 RESID 137 (L): H 7.714 7.714 8.185 -0.471 RESID 138 (T): N 107.380 107.380 109.427 -2.047 RESID 138 (T): HA 4.276 4.276 4.193 0.083 RESID 138 (T): C 174.668 174.668 175.151 -0.483 RESID 138 (T): CA 63.230 63.230 63.691 -0.461 RESID 138 (T): CB 70.329 70.329 69.050 1.279 RESID 138 (T): H 7.450 7.450 7.731 -0.281 RESID 139 (S): N 115.703 115.703 118.849 -3.146 RESID 139 (S): HA 4.486 4.486 4.535 -0.049 RESID 139 (S): C 175.546 175.546 174.365 1.181 RESID 139 (S): CA 58.670 58.670 58.453 0.217 RESID 139 (S): CB 65.182 65.182 63.807 1.375 RESID 139 (S): H 7.221 7.221 7.411 -0.190 RESID 140 (D): N 126.239 126.239 126.701 -0.462 RESID 140 (D): HA 4.566 4.566 4.411 0.155 RESID 140 (D): C 176.755 176.755 176.870 -0.115 RESID 140 (D): CA 56.569 56.569 55.964 0.605 RESID 140 (D): CB 41.422 41.422 40.918 0.504 RESID 140 (D): H 8.824 8.824 9.007 -0.183 RESID 141 (L): N 117.979 117.979 118.328 -0.349 RESID 141 (L): HA 4.225 4.225 4.243 -0.018 RESID 141 (L): C 176.879 176.879 176.981 -0.102 RESID 141 (L): CA 56.843 56.843 54.822 2.021 RESID 141 (L): CB 44.608 44.608 42.303 2.305 RESID 141 (L): H 8.134 8.134 7.546 0.588 RESID 142 (V): N 112.212 112.212 118.983 -6.771 RESID 142 (V): HA 4.456 4.456 4.074 0.382 RESID 142 (V): C 175.487 175.487 175.059 0.428 RESID 142 (V): CA 61.586 61.586 62.462 -0.875 RESID 142 (V): CB 34.917 34.917 32.477 2.440 RESID 142 (V): H 7.050 7.050 7.510 -0.460 RESID 143 (K): N 125.343 125.343 126.753 -1.410 RESID 143 (K): C 177.272 177.272 177.737 -0.465 RESID 143 (K): CA 57.832 57.832 54.864 2.968 RESID 143 (K): CB 33.036 33.036 34.091 -1.055 RESID 143 (K): H 8.486 8.486 8.814 -0.328 RESID 144 (S): N 119.014 119.014 121.962 -2.948 RESID 144 (S): C 175.271 175.271 174.973 0.298 RESID 144 (S): CA 61.452 61.452 61.111 0.341 RESID 144 (S): CB 63.947 63.947 62.955 0.992 RESID 144 (S): H 8.516 8.516 9.021 -0.505 RESID 145 (S): N 115.671 115.671 112.951 2.720 RESID 145 (S): HA 4.371 4.371 4.465 -0.094 RESID 145 (S): C 174.636 174.636 175.150 -0.514 RESID 145 (S): CA 60.795 60.795 58.981 1.814 RESID 145 (S): CB 64.536 64.536 63.160 1.375 RESID 145 (S): H 8.111 8.111 8.022 0.089 RESID 146 (N): N 120.680 120.680 118.837 1.843 RESID 146 (N): HA 4.924 4.924 4.743 0.181 RESID 146 (N): C 173.188 173.188 174.468 -1.280 RESID 146 (N): CA 53.982 53.982 54.505 -0.523 RESID 146 (N): CB 39.738 39.738 39.651 0.087 RESID 146 (N): H 8.301 8.301 7.603 0.698 RESID 147 (V): N 117.770 117.770 118.977 -1.207 RESID 147 (V): HA 4.583 4.583 4.624 -0.041 RESID 147 (V): C 174.671 174.671 174.983 -0.312 RESID 147 (V): CA 62.228 62.228 60.172 2.056 RESID 147 (V): CB 35.257 35.257 33.659 1.598 RESID 147 (V): H 7.519 7.519 7.251 0.268 RESID 148 (K): N 128.488 128.488 128.745 -0.257 RESID 148 (K): HA 4.608 4.608 4.589 0.019 RESID 148 (K): C 174.586 174.586 174.973 -0.387 RESID 148 (K): CA 55.919 55.919 53.619 2.300 RESID 148 (K): CB 35.958 35.958 33.954 2.004 RESID 148 (K): H 8.852 8.852 8.981 -0.129 RESID 149 (V): N 124.716 124.716 124.869 -0.153 RESID 149 (V): HA 4.738 4.738 4.823 -0.085 RESID 149 (V): C 175.194 175.194 175.624 -0.430 RESID 149 (V): CA 61.916 61.916 61.190 0.726 RESID 149 (V): CB 35.831 35.831 33.945 1.886 RESID 149 (V): H 8.398 8.398 8.627 -0.230 RESID 150 (T): N 122.209 122.209 123.266 -1.057 RESID 150 (T): HA 4.481 4.481 4.715 -0.234 RESID 150 (T): C 171.249 171.249 172.772 -1.523 RESID 150 (T): CA 62.736 62.736 61.499 1.237 RESID 150 (T): CB 72.174 72.174 71.496 0.678 RESID 150 (T): H 8.568 8.568 9.206 -0.637 RESID 151 (T): N 123.096 123.096 124.675 -1.579 RESID 151 (T): HA 5.444 5.444 5.440 0.004 RESID 151 (T): C 173.987 173.987 173.141 0.846 RESID 151 (T): CA 63.147 63.147 60.852 2.295 RESID 151 (T): CB 70.199 70.199 70.430 -0.231 RESID 151 (T): H 7.918 7.918 8.471 -0.553 RESID 152 (E): N 126.410 126.410 123.221 3.189 RESID 152 (E): CA 55.349 55.349 54.769 0.580 RESID 152 (E): CB 34.084 34.084 32.690 1.394 RESID 152 (E): H 9.248 9.248 9.030 0.218 RESID 153 (N): HA 4.427 4.427 4.310 0.117 RESID 153 (N): C 176.914 176.914 175.511 1.403 RESID 153 (N): CA 53.304 53.304 54.255 -0.951 RESID 153 (N): CB 38.376 38.376 37.459 0.917 RESID 154 (G): N 105.279 105.279 103.688 1.591 RESID 154 (G): C 170.905 170.905 173.436 -2.531 RESID 154 (G): CA 46.791 46.791 45.003 1.788 RESID 154 (G): H 9.426 9.426 8.570 0.856 RESID 155 (E): N 122.830 122.830 121.866 0.964 RESID 155 (E): C 173.770 173.770 175.579 -1.809 RESID 155 (E): CA 55.292 55.292 55.659 -0.367 RESID 155 (E): CB 31.208 31.208 31.745 -0.537 RESID 155 (E): H 7.742 7.742 8.128 -0.386 RESID 156 (V): N 127.366 127.366 124.277 3.089 RESID 156 (V): HA 4.357 4.357 4.697 -0.340 RESID 156 (V): C 173.759 173.759 174.597 -0.838 RESID 156 (V): CA 62.607 62.607 62.010 0.597 RESID 156 (V): CB 34.441 34.441 32.904 1.537 RESID 156 (V): H 8.452 8.452 8.787 -0.335 RESID 157 (F): N 125.804 125.804 128.040 -2.236 RESID 157 (F): C 175.407 175.407 173.699 1.708 RESID 157 (F): CA 56.953 56.953 56.256 0.697 RESID 157 (F): CB 42.634 42.634 43.151 -0.517 RESID 157 (F): H 9.672 9.672 9.351 0.321 RESID 158 (L): N 119.140 119.140 125.708 -6.568 RESID 158 (L): C 174.102 174.102 175.539 -1.437 RESID 158 (L): CA 53.165 53.165 53.859 -0.694 RESID 158 (L): CB 46.561 46.561 45.932 0.629 RESID 158 (L): H 7.509 7.509 8.967 -1.458 RESID 159 (M): N 119.471 119.471 119.703 -0.232 RESID 159 (M): HA 4.143 4.143 4.711 -0.568 RESID 159 (M): C 173.915 173.915 175.269 -1.354 RESID 159 (M): CA 54.937 54.937 53.794 1.143 RESID 159 (M): CB 39.588 39.588 37.866 1.722 RESID 160 (G): N 108.581 108.581 107.743 0.838 RESID 160 (G): C 171.109 171.109 171.679 -0.570 RESID 160 (G): CA 45.663 45.663 44.326 1.337 RESID 160 (G): H 8.259 8.259 8.046 0.213 RESID 161 (L): N 124.573 124.573 121.999 2.574 RESID 161 (L): HA 5.339 5.339 4.451 0.888 RESID 161 (L): C 175.915 175.915 174.676 1.239 RESID 161 (L): CA 55.199 55.199 53.812 1.387 RESID 161 (L): CB 44.401 44.401 44.229 0.172 RESID 161 (L): H 7.557 7.557 7.656 -0.099 RESID 162 (V): N 116.068 116.068 116.630 -0.562 RESID 162 (V): HA 4.872 4.872 4.674 0.198 RESID 162 (V): C 176.196 176.196 175.245 0.951 RESID 162 (V): CA 59.465 59.465 59.513 -0.048 RESID 162 (V): CB 38.054 38.054 35.004 3.050 RESID 162 (V): H 8.074 8.074 8.135 -0.061 RESID 163 (T): N 110.506 110.506 112.039 -1.533 RESID 163 (T): HA 4.904 4.904 4.789 0.115 RESID 163 (T): C 176.154 176.154 176.006 0.148 RESID 163 (T): CA 61.435 61.435 60.681 0.754 RESID 163 (T): CB 72.267 72.267 70.401 1.866 RESID 163 (T): H 8.404 8.404 9.374 -0.970 RESID 164 (E): N 120.861 120.861 122.492 -1.631 RESID 164 (E): HA 3.834 3.834 3.961 -0.127 RESID 164 (E): C 179.011 179.011 178.652 0.359 RESID 164 (E): CA 61.681 61.681 61.232 0.449 RESID 164 (E): CB 30.191 30.191 28.421 1.770 RESID 164 (E): H 9.096 9.096 9.034 0.062 RESID 165 (R): N 118.341 118.341 120.469 -2.128 RESID 165 (R): HA 4.021 4.021 3.967 0.054 RESID 165 (R): C 179.511 179.511 178.708 0.803 RESID 165 (R): CA 60.433 60.433 60.097 0.335 RESID 165 (R): CB 31.087 31.087 29.960 1.127 RESID 165 (R): H 8.291 8.291 8.297 -0.006 RESID 166 (E): N 121.042 121.042 119.446 1.596 RESID 166 (E): HA 3.788 3.788 4.008 -0.220 RESID 166 (E): C 177.706 177.706 178.756 -1.050 RESID 166 (E): CA 59.949 59.949 59.536 0.413 RESID 166 (E): CB 31.872 31.872 29.453 2.419 RESID 166 (E): H 7.553 7.553 7.697 -0.144 RESID 167 (A): N 120.640 120.640 122.742 -2.102 RESID 167 (A): HA 3.272 3.272 4.175 -0.903 RESID 167 (A): C 180.024 180.024 179.612 0.412 RESID 167 (A): CA 55.641 55.641 55.362 0.279 RESID 167 (A): CB 21.064 21.064 18.626 2.438 RESID 167 (A): H 8.259 8.259 8.574 -0.315 RESID 168 (K): N 117.065 117.065 119.291 -2.226 RESID 168 (K): HA 3.973 3.973 4.027 -0.054 RESID 168 (K): C 178.704 178.704 178.421 0.283 RESID 168 (K): CA 59.996 59.996 58.792 1.204 RESID 168 (K): CB 33.356 33.356 32.187 1.169 RESID 168 (K): H 7.535 7.535 8.337 -0.802 RESID 169 (A): N 120.746 120.746 121.504 -0.758 RESID 169 (A): HA 4.188 4.188 4.057 0.131 RESID 169 (A): C 179.694 179.694 179.516 0.178 RESID 169 (A): CA 55.795 55.795 55.079 0.716 RESID 169 (A): CB 19.795 19.795 17.959 1.836 RESID 169 (A): H 7.580 7.580 7.936 -0.356 RESID 170 (A): N 118.980 118.980 121.545 -2.565 RESID 170 (A): HA 3.865 3.865 3.893 -0.028 RESID 170 (A): C 178.507 178.507 179.176 -0.669 RESID 170 (A): CA 56.023 56.023 55.087 0.936 RESID 170 (A): CB 19.204 19.204 18.552 0.652 RESID 170 (A): H 8.769 8.769 8.305 0.464 RESID 171 (A): N 118.298 118.298 121.068 -2.770 RESID 171 (A): HA 3.869 3.869 4.020 -0.151 RESID 171 (A): C 179.203 179.203 179.398 -0.195 RESID 171 (A): CA 56.351 56.351 54.866 1.485 RESID 171 (A): CB 19.188 19.188 18.375 0.813 RESID 171 (A): H 7.925 7.925 8.249 -0.324 RESID 172 (D): N 118.848 118.848 119.933 -1.085 RESID 172 (D): HA 4.239 4.239 4.389 -0.150 RESID 172 (D): C 179.525 179.525 178.599 0.926 RESID 172 (D): CA 58.445 58.445 57.651 0.794 RESID 172 (D): CB 42.059 42.059 40.853 1.206 RESID 172 (D): H 8.117 8.117 8.287 -0.170 RESID 173 (I): N 120.033 120.033 119.439 0.594 RESID 173 (I): HA 3.509 3.509 3.707 -0.198 RESID 173 (I): C 179.201 179.201 178.040 1.161 RESID 173 (I): CA 66.398 66.398 62.952 3.446 RESID 173 (I): CB 39.670 39.670 36.763 2.907 RESID 173 (I): H 8.240 8.240 8.045 0.195 RESID 174 (A): N 120.173 120.173 122.260 -2.087 RESID 174 (A): HA 3.886 3.886 4.038 -0.152 RESID 174 (A): C 177.672 177.672 179.610 -1.938 RESID 174 (A): CA 56.380 56.380 55.099 1.281 RESID 174 (A): CB 20.197 20.197 18.515 1.682 RESID 174 (A): H 8.197 8.197 8.231 -0.034 RESID 175 (S): N 108.010 108.010 112.848 -4.838 RESID 175 (S): C 174.965 174.965 175.921 -0.956 RESID 175 (S): CA 61.762 61.762 60.226 1.536 RESID 175 (S): CB 64.079 64.079 64.005 0.074 RESID 175 (S): H 7.974 7.974 7.861 0.113 RESID 176 (R): N 119.407 119.407 121.045 -1.638 RESID 176 (R): HA 4.356 4.356 4.400 -0.044 RESID 176 (R): C 176.356 176.356 176.865 -0.509 RESID 176 (R): CA 57.232 57.232 57.038 0.194 RESID 176 (R): CB 31.991 31.991 31.006 0.985 RESID 176 (R): H 7.106 7.106 7.573 -0.467 RESID 177 (V): N 123.370 123.370 119.509 3.861 RESID 177 (V): HA 3.813 3.813 4.195 -0.382 RESID 177 (V): C 176.045 176.045 175.776 0.269 RESID 177 (V): CA 64.456 64.456 60.967 3.489 RESID 177 (V): CB 32.353 32.353 31.889 0.464 RESID 177 (V): H 7.164 7.164 7.713 -0.549 RESID 178 (S): N 124.502 124.502 122.479 2.023 RESID 178 (S): HA 4.134 4.134 4.537 -0.403 RESID 178 (S): C 174.839 174.839 175.319 -0.480 RESID 178 (S): CA 61.111 61.111 58.589 2.522 RESID 178 (S): CB 63.956 63.956 64.038 -0.082 RESID 178 (S): H 8.614 8.614 8.468 0.146 RESID 179 (G): N 113.033 113.033 109.611 3.422 RESID 179 (G): C 174.218 174.218 174.182 0.036 RESID 179 (G): CA 45.624 45.624 44.892 0.731 RESID 179 (G): H 8.641 8.641 8.745 -0.104 RESID 180 (V): N 120.308 120.308 121.700 -1.392 RESID 180 (V): C 177.308 177.308 176.540 0.768 RESID 180 (V): CA 65.359 65.359 63.544 1.815 RESID 180 (V): CB 33.044 33.044 31.997 1.047 RESID 180 (V): H 7.420 7.420 7.533 -0.113 RESID 181 (K): N 128.378 128.378 127.757 0.621 RESID 181 (K): HA 4.248 4.248 4.358 -0.110 RESID 181 (K): CA 58.138 58.138 57.202 0.936 RESID 181 (K): CB 35.204 35.204 33.249 1.954 RESID 181 (K): H 9.219 9.219 8.141 1.078 RESID 182 (R): N 116.903 116.903 119.536 -2.633 RESID 182 (R): C 172.453 172.453 173.556 -1.103 RESID 182 (R): CA 56.369 56.369 55.929 0.440 RESID 182 (R): CB 34.045 34.045 34.446 -0.401 RESID 182 (R): H 7.368 7.368 7.928 -0.560 RESID 183 (V): N 124.241 124.241 125.688 -1.447 RESID 183 (V): HA 4.788 4.788 5.163 -0.375 RESID 183 (V): C 174.415 174.415 174.592 -0.177 RESID 183 (V): CA 61.776 61.776 59.771 2.005 RESID 183 (V): CB 35.232 35.232 35.117 0.115 RESID 183 (V): H 8.585 8.585 8.549 0.036 RESID 184 (T): N 127.394 127.394 123.993 3.401 RESID 184 (T): C 173.659 173.659 172.490 1.169 RESID 184 (T): CA 62.080 62.080 60.606 1.474 RESID 184 (T): CB 70.757 70.757 70.156 0.601 RESID 184 (T): H 9.265 9.265 8.923 0.342 RESID 185 (T): N 116.034 116.034 121.705 -5.671 RESID 185 (T): HA 4.295 4.295 4.486 -0.191 RESID 185 (T): C 172.793 172.793 172.654 0.139 RESID 185 (T): CA 60.672 60.672 60.920 -0.248 RESID 185 (T): CB 70.517 70.517 71.063 -0.546 RESID 185 (T): H 8.778 8.778 8.340 0.438 RESID 186 (A): N 128.899 128.899 129.750 -0.851 RESID 186 (A): HA 4.511 4.511 4.265 0.246 RESID 186 (A): C 176.369 176.369 176.368 0.001 RESID 186 (A): CA 51.345 51.345 50.867 0.478 RESID 186 (A): CB 18.315 18.315 18.825 -0.510 RESID 186 (A): H 8.417 8.417 8.034 0.383 RESID 187 (F): N 119.217 119.217 123.117 -3.900 RESID 187 (F): HA 4.752 4.752 4.484 0.268 RESID 187 (F): C 175.942 175.942 175.484 0.458 RESID 187 (F): CA 58.675 58.675 57.283 1.392 RESID 187 (F): CB 41.500 41.500 38.749 2.751 RESID 187 (F): H 8.001 8.001 7.591 0.410 RESID 188 (T): N 118.642 118.642 118.808 -0.166 RESID 188 (T): HA 4.321 4.321 4.130 0.191 RESID 188 (T): C 172.658 172.658 172.297 0.361 RESID 188 (T): CA 62.719 62.719 60.032 2.687 RESID 188 (T): CB 71.311 71.311 70.205 1.106 RESID 188 (T): H 8.827 8.827 8.266 0.561 RESID 189 (F): N 123.641 123.641 125.605 -1.964 RESID 189 (F): HA 5.586 5.586 5.623 -0.037 RESID 189 (F): C 177.333 177.333 176.332 1.001 RESID 189 (F): CA 57.927 57.927 54.416 3.511 RESID 189 (F): CB 40.986 40.986 40.351 0.635 RESID 189 (F): H 8.584 8.584 8.310 0.274 RESID 190 (I): N 123.187 123.187 126.036 -2.849 RESID 190 (I): HA 4.072 4.072 4.087 -0.015 RESID 190 (I): C 175.978 175.978 175.794 0.184 RESID 190 (I): CA 61.931 61.931 61.241 0.690 RESID 190 (I): CB 40.896 40.896 38.178 2.718 RESID 190 (I): H 8.158 8.158 8.675 -0.517 RESID 191 (K): N 126.625 126.625 125.942 0.683 RESID 191 (K): HA 4.395 4.395 4.073 0.322 RESID 191 (K): C 176.830 176.830 176.013 0.817 RESID 191 (K): CA 57.262 57.262 56.650 0.612 RESID 191 (K): CB 34.168 34.168 30.706 3.462 RESID 191 (K): H 8.556 8.556 8.808 -0.252 RESID 192 (G): N 110.452 110.452 107.128 3.324 RESID 192 (G): C 174.485 174.485 174.657 -0.172 RESID 192 (G): CA 46.216 46.216 44.562 1.653 RESID 192 (G): H 8.496 8.496 8.333 0.163 RESID 193 (G): N 109.018 109.018 112.139 -3.121 RESID 193 (G): C 174.313 174.313 175.367 -1.054 RESID 193 (G): CA 46.237 46.237 44.711 1.526 RESID 193 (G): H 8.408 8.408 7.857 0.551 RESID 194 (L): N 121.462 121.462 119.554 1.908 RESID 194 (L): HA 4.305 4.305 4.256 0.049 RESID 194 (L): C 177.477 177.477 177.234 0.243 RESID 194 (L): CA 56.150 56.150 56.159 -0.009 RESID 194 (L): CB 43.316 43.316 41.595 1.721 RESID 194 (L): H 8.191 8.191 7.966 0.225 RESID 195 (E): N 121.232 121.232 114.722 6.510 RESID 195 (E): HA 4.178 4.178 4.457 -0.279 RESID 195 (E): C 176.233 176.233 174.920 1.313 RESID 195 (E): CA 57.534 57.534 55.866 1.668 RESID 195 (E): CB 31.060 31.060 31.277 -0.217 RESID 195 (E): H 8.495 8.495 7.939 0.556 N HA C CA CB H RESID 22 (A): -1.274 -0.349 0.883 1.072 0.358 0.339 RESID 23 (A): -3.571 -0.281 0.919 1.171 0.892 -0.081 RESID 24 (V): -2.958 -0.152 -0.546 1.330 1.493 -0.069 RESID 25 (V): 1.423 -0.309 0.206 0.963 1.363 -0.129 RESID 26 (G): 1.199 ----- -0.593 0.683 ----- 0.329 RESID 27 (T): -3.839 -0.134 -0.581 0.956 1.840 0.047 RESID 28 (A): -0.634 0.008 0.271 1.164 0.542 0.215 RESID 29 (A): 0.223 -0.215 0.915 1.600 0.554 0.210 RESID 30 (V): 0.280 -0.295 0.378 2.740 1.758 0.385 RESID 31 (G): 5.140 ----- 0.968 0.941 ----- -0.509 RESID 32 (T): 0.801 0.102 0.230 0.865 1.688 0.094 RESID 33 (K): 2.346 0.151 -1.096 0.920 0.931 -0.856 RESID 34 (A): 4.873 0.346 0.668 -1.085 3.494 -0.547 RESID 35 (A): 0.549 -0.089 0.568 1.919 1.062 0.408 RESID 36 (T): -4.664 0.276 0.322 -0.786 3.344 -0.516 RESID 37 (D): 1.843 -0.041 ----- 0.269 0.576 -0.044 RESID 38 (P): ----- 0.034 1.383 2.333 2.505 ----- RESID 39 (R): -2.455 0.263 0.353 1.629 1.954 0.243 RESID 40 (S): -1.292 0.237 -0.295 -1.180 1.336 -0.576 RESID 41 (V): 1.263 0.125 -1.388 0.044 1.715 0.217 RESID 42 (G): 4.415 ----- -1.087 0.258 ----- 0.230 RESID 43 (T): -5.589 0.033 0.763 -0.429 1.170 0.049 RESID 44 (Q): 0.253 -0.094 1.777 2.111 -0.655 0.195 RESID 45 (V): 2.051 0.163 0.397 -0.313 2.150 0.165 RESID 46 (D): -2.894 -0.136 0.243 1.967 -0.860 0.138 RESID 47 (D): -2.541 -0.185 -0.359 1.336 1.106 -0.297 RESID 48 (G): 0.103 ----- 0.930 0.917 ----- -0.176 RESID 49 (T): -0.061 -0.061 -0.212 0.679 -0.012 0.179 RESID 50 (L): 0.967 -0.029 -0.251 0.121 -0.198 -0.254 RESID 51 (E): -1.961 -0.387 -0.437 1.540 0.236 0.476 RESID 52 (V): 0.062 0.141 1.658 0.528 0.967 -0.452 RESID 53 (R): 1.672 0.014 1.783 1.369 2.757 0.300 RESID 54 (V): 4.003 -0.024 0.157 1.934 1.086 0.588 RESID 55 (N): -1.636 -0.073 0.946 1.647 1.518 0.411 RESID 56 (S): -1.414 -0.017 0.082 0.434 0.728 0.306 RESID 57 (A): 0.517 0.088 1.429 1.499 0.847 -0.644 RESID 58 (L): -0.186 0.021 0.080 0.980 0.821 0.061 RESID 59 (S): -0.209 -0.054 -1.238 0.563 1.328 -0.007 RESID 60 (K): -2.994 -0.071 -0.112 0.010 0.551 -0.382 RESID 61 (D): -0.534 -0.097 -1.188 0.222 2.200 -0.343 RESID 62 (E): -1.725 0.069 0.331 0.411 0.899 0.066 RESID 63 (Q): 1.223 0.057 0.026 1.927 1.939 -0.553 RESID 64 (I): -0.051 -0.324 0.317 2.234 0.171 1.028 RESID 65 (K): -0.696 -0.419 0.874 1.405 1.261 0.051 RESID 66 (K): -5.297 0.098 0.804 0.469 1.956 -0.221 RESID 67 (E): -0.403 -0.002 0.361 1.893 1.052 0.557 RESID 68 (A): -3.099 0.229 -0.604 -0.058 1.456 0.228 RESID 69 (R): -0.212 -0.544 -1.063 1.490 1.574 -0.467 RESID 70 (I): 1.487 0.200 -0.136 0.163 0.989 -0.273 RESID 71 (N): 1.781 0.115 -0.478 0.734 0.832 0.179 RESID 72 (V): -4.645 0.423 0.593 1.333 2.166 -0.223 RESID 73 (T): -0.357 -0.136 -1.052 0.737 1.875 -0.348 RESID 74 (A): -0.025 0.711 0.860 0.044 2.460 0.921 RESID 75 (Y): -0.088 -0.381 0.136 2.364 0.243 0.160 RESID 76 (Q): 6.523 -0.230 0.914 -0.167 -0.181 0.668 RESID 77 (G): 1.202 ----- -0.117 1.387 ----- 0.293 RESID 78 (K): 1.306 0.189 1.508 2.011 -1.112 0.654 RESID 79 (V): 3.078 -0.472 -0.625 2.944 -0.834 0.234 RESID 80 (L): 1.859 -0.625 0.021 1.726 -0.595 0.259 RESID 81 (L): -1.429 -0.631 -0.925 0.591 -0.567 -0.717 RESID 82 (V): -3.082 -1.524 -1.580 0.170 0.351 -0.402 RESID 83 (G): -2.181 ----- 3.234 -1.753 ----- 1.510 RESID 84 (Q): 3.204 ----- 0.612 1.579 0.829 0.269 RESID 85 (S): -7.053 ----- ----- 7.728 2.156 -0.115 RESID 86 (P): ----- 0.069 -0.553 0.580 1.309 ----- RESID 87 (N): -2.419 0.118 -0.084 1.353 2.287 -0.637 RESID 88 (A): 2.036 -0.177 0.812 0.772 1.121 0.358 RESID 89 (E): 2.068 0.010 0.807 1.693 1.119 -0.437 RESID 90 (L): -1.260 -0.062 -0.445 0.990 -0.241 0.437 RESID 91 (S): -2.370 -0.181 -0.908 -0.375 0.947 -0.765 RESID 92 (A): -3.761 -0.205 2.049 1.167 0.492 -0.539 RESID 93 (R): 0.956 0.022 -0.278 1.177 1.352 -0.392 RESID 94 (A): -0.781 -0.211 -0.518 0.736 1.000 -0.142 RESID 95 (K): -2.503 -0.220 -1.564 1.371 0.743 -0.385 RESID 96 (Q): 1.308 -0.140 0.500 1.385 0.860 -0.210 RESID 97 (I): 0.539 ----- 2.779 2.906 1.284 0.581 RESID 98 (A): 0.115 -0.166 -0.880 1.721 0.922 0.294 RESID 99 (M): -1.976 -0.494 -1.215 1.833 0.912 ----- RESID 100 (G): -5.039 ----- 0.309 -0.024 ----- -0.361 RESID 101 (V): 0.845 -0.413 1.298 1.663 -0.164 -0.871 RESID 102 (D): 0.625 -0.346 -0.366 2.715 0.497 0.028 RESID 103 (G): 4.154 ----- 0.009 -0.238 ----- 0.115 RESID 104 (A): -0.748 0.171 -1.639 0.040 0.539 0.042 RESID 105 (N): 0.252 0.203 1.058 0.521 1.175 0.712 RESID 106 (E): 2.785 0.426 0.390 1.598 2.451 -0.173 RESID 107 (V): 1.364 ----- -0.889 1.618 3.311 0.226 RESID 108 (Y): 0.909 ----- 0.225 0.550 0.841 0.601 RESID 109 (N): -2.163 -0.634 0.441 0.934 -2.115 0.030 RESID 110 (E): -0.370 ----- 0.455 -0.193 -1.845 -0.488 RESID 111 (I): -4.338 -1.304 0.970 4.806 -0.473 -1.357 RESID 112 (R): -0.524 ----- 0.242 -1.264 3.119 -0.455 RESID 113 (Q): 0.535 0.460 1.694 0.893 -1.453 0.534 RESID 114 (G): 4.765 ----- -2.279 1.026 ----- -0.021 RESID 115 (Q): -6.964 -0.150 ----- -0.022 0.855 -0.378 RESID 116 (P): ----- ----- 0.687 1.769 1.017 ----- RESID 117 (I): -1.315 0.182 -0.179 0.490 0.692 -1.642 RESID 118 (G): 0.383 ----- 1.001 0.450 ----- 0.614 RESID 119 (L): -1.748 -0.163 2.492 1.028 1.308 -0.089 RESID 120 (G): 0.552 ----- 1.208 0.732 ----- 0.262 RESID 121 (E): 2.145 -0.033 0.192 2.163 1.590 -0.218 RESID 122 (A): -0.302 0.220 0.704 0.887 0.700 0.407 RESID 123 (S): 0.213 0.275 0.245 0.022 0.442 -0.141 RESID 124 (N): 3.181 -0.258 -0.531 1.318 0.816 0.198 RESID 125 (D): 0.179 0.009 -0.306 1.110 0.292 -0.665 RESID 126 (T): -0.457 -0.180 0.473 1.091 0.738 -0.369 RESID 127 (W): -0.253 0.067 0.969 0.590 0.882 0.069 RESID 128 (I): 1.478 0.337 -0.139 1.507 0.628 0.097 RESID 129 (T): 1.396 -0.458 -0.910 1.107 0.530 0.523 RESID 130 (T): -1.037 -0.128 0.418 0.247 0.786 0.019 RESID 131 (K): 2.547 -0.165 0.403 0.428 0.919 0.325 RESID 132 (V): 2.892 -0.349 0.501 3.076 1.823 0.940 RESID 133 (R): -2.901 -0.238 0.578 1.844 1.518 0.460 RESID 134 (S): -3.890 0.030 -0.389 0.412 0.849 -0.216 RESID 135 (Q): -1.530 -0.043 0.967 0.088 0.923 -0.398 RESID 136 (L): -0.097 ----- -1.030 1.343 0.433 0.316 RESID 137 (L): -0.646 0.023 0.522 1.554 1.515 -0.471 RESID 138 (T): -2.047 0.083 -0.483 -0.461 1.279 -0.281 RESID 139 (S): -3.146 -0.049 1.181 0.217 1.375 -0.190 RESID 140 (D): -0.462 0.155 -0.115 0.605 0.504 -0.183 RESID 141 (L): -0.349 -0.018 -0.102 2.021 2.305 0.588 RESID 142 (V): -6.771 0.382 0.428 -0.875 2.440 -0.460 RESID 143 (K): -1.410 ----- -0.465 2.968 -1.055 -0.328 RESID 144 (S): -2.948 ----- 0.298 0.341 0.992 -0.505 RESID 145 (S): 2.720 -0.094 -0.514 1.814 1.375 0.089 RESID 146 (N): 1.843 0.181 -1.280 -0.523 0.087 0.698 RESID 147 (V): -1.207 -0.041 -0.312 2.056 1.598 0.268 RESID 148 (K): -0.257 0.019 -0.387 2.300 2.004 -0.129 RESID 149 (V): -0.153 -0.085 -0.430 0.726 1.886 -0.230 RESID 150 (T): -1.057 -0.234 -1.523 1.237 0.678 -0.637 RESID 151 (T): -1.579 0.004 0.846 2.295 -0.231 -0.553 RESID 152 (E): 3.189 ----- ----- 0.580 1.394 0.218 RESID 153 (N): ----- 0.117 1.403 -0.951 0.917 ----- RESID 154 (G): 1.591 ----- -2.531 1.788 ----- 0.856 RESID 155 (E): 0.964 ----- -1.809 -0.367 -0.537 -0.386 RESID 156 (V): 3.089 -0.340 -0.838 0.597 1.537 -0.335 RESID 157 (F): -2.236 ----- 1.708 0.697 -0.517 0.321 RESID 158 (L): -6.568 ----- -1.437 -0.694 0.629 -1.458 RESID 159 (M): -0.232 -0.568 -1.354 1.143 1.722 ----- RESID 160 (G): 0.838 ----- -0.570 1.337 ----- 0.213 RESID 161 (L): 2.574 0.888 1.239 1.387 0.172 -0.099 RESID 162 (V): -0.562 0.198 0.951 -0.048 3.050 -0.061 RESID 163 (T): -1.533 0.115 0.148 0.754 1.866 -0.970 RESID 164 (E): -1.631 -0.127 0.359 0.449 1.770 0.062 RESID 165 (R): -2.128 0.054 0.803 0.335 1.127 -0.006 RESID 166 (E): 1.596 -0.220 -1.050 0.413 2.419 -0.144 RESID 167 (A): -2.102 -0.903 0.412 0.279 2.438 -0.315 RESID 168 (K): -2.226 -0.054 0.283 1.204 1.169 -0.802 RESID 169 (A): -0.758 0.131 0.178 0.716 1.836 -0.356 RESID 170 (A): -2.565 -0.028 -0.669 0.936 0.652 0.464 RESID 171 (A): -2.770 -0.151 -0.195 1.485 0.813 -0.324 RESID 172 (D): -1.085 -0.150 0.926 0.794 1.206 -0.170 RESID 173 (I): 0.594 -0.198 1.161 3.446 2.907 0.195 RESID 174 (A): -2.087 -0.152 -1.938 1.281 1.682 -0.034 RESID 175 (S): -4.838 ----- -0.956 1.536 0.074 0.113 RESID 176 (R): -1.638 -0.044 -0.509 0.194 0.985 -0.467 RESID 177 (V): 3.861 -0.382 0.269 3.489 0.464 -0.549 RESID 178 (S): 2.023 -0.403 -0.480 2.522 -0.082 0.146 RESID 179 (G): 3.422 ----- 0.036 0.731 ----- -0.104 RESID 180 (V): -1.392 ----- 0.768 1.815 1.047 -0.113 RESID 181 (K): 0.621 -0.110 ----- 0.936 1.954 1.078 RESID 182 (R): -2.633 ----- -1.103 0.440 -0.401 -0.560 RESID 183 (V): -1.447 -0.375 -0.177 2.005 0.115 0.036 RESID 184 (T): 3.401 ----- 1.169 1.474 0.601 0.342 RESID 185 (T): -5.671 -0.191 0.139 -0.248 -0.546 0.438 RESID 186 (A): -0.851 0.246 0.001 0.478 -0.510 0.383 RESID 187 (F): -3.900 0.268 0.458 1.392 2.751 0.410 RESID 188 (T): -0.166 0.191 0.361 2.687 1.106 0.561 RESID 189 (F): -1.964 -0.037 1.001 3.511 0.635 0.274 RESID 190 (I): -2.849 -0.015 0.184 0.690 2.718 -0.517 RESID 191 (K): 0.683 0.322 0.817 0.612 3.462 -0.252 RESID 192 (G): 3.324 ----- -0.172 1.653 ----- 0.163 RESID 193 (G): -3.121 ----- -1.054 1.526 ----- 0.551 RESID 194 (L): 1.908 0.049 0.243 -0.009 1.721 0.225 RESID 195 (E): 6.510 -0.279 1.313 1.668 -0.217 0.556 DATA CS_STAT_INFO N RMS: 2.574 ppm Count: 171 Average Difference: 0.377 +/- 2.553 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 172 Average Difference: 0.037 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 0.948 ppm Count: 170 Average Difference: -0.123 +/- 0.943 ppm DATA CS_STAT_INFO CA RMS: 1.530 ppm Count: 175 Average Difference: -1.053 +/- 1.113 ppm DATA CS_STAT_INFO CB RMS: 1.452 ppm Count: 159 Average Difference: -1.027 +/- 1.030 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 169 Average Difference: 0.015 +/- 0.471 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 21 (A): N 127.789 127.789 128.138 -0.349 RESID 21 (A): HA 4.324 4.324 4.523 -0.199 RESID 21 (A): C 177.168 177.168 176.794 0.374 RESID 21 (A): CA 53.291 53.291 51.837 1.454 RESID 21 (A): CB 20.155 20.155 19.504 0.651 RESID 21 (A): H 8.335 8.335 8.537 -0.202 RESID 22 (A): N 123.346 123.346 123.745 -0.399 RESID 22 (A): HA 4.288 4.288 4.426 -0.138 RESID 22 (A): C 177.313 177.313 177.334 -0.021 RESID 22 (A): CA 53.111 53.111 51.840 1.271 RESID 22 (A): CB 20.474 20.474 18.946 1.528 RESID 22 (A): H 8.067 8.067 8.179 -0.112 RESID 23 (A): N 123.325 123.325 126.666 -3.341 RESID 23 (A): HA 4.290 4.290 4.369 -0.079 RESID 23 (A): C 177.255 177.255 177.296 -0.041 RESID 23 (A): CA 53.157 53.157 52.453 0.704 RESID 23 (A): CB 20.565 20.565 19.109 1.456 RESID 23 (A): H 8.222 8.222 8.604 -0.382 RESID 24 (V): N 119.719 119.719 123.767 -4.048 RESID 24 (V): HA 3.979 3.979 4.223 -0.244 RESID 24 (V): C 175.486 175.486 175.930 -0.444 RESID 24 (V): CA 63.610 63.610 61.696 1.914 RESID 24 (V): CB 33.682 33.682 31.970 1.712 RESID 24 (V): H 8.024 8.024 8.415 -0.391 RESID 25 (V): N 124.681 124.681 123.113 1.568 RESID 25 (V): HA 4.105 4.105 4.041 0.064 RESID 25 (V): C 176.474 176.474 177.067 -0.593 RESID 25 (V): CA 62.955 62.955 62.951 0.004 RESID 25 (V): CB 33.800 33.800 32.045 1.755 RESID 25 (V): H 8.163 8.163 7.707 0.456 RESID 26 (G): N 114.084 114.084 116.985 -2.901 RESID 26 (G): C 173.504 173.504 174.153 -0.649 RESID 26 (G): CA 45.708 45.708 44.487 1.221 RESID 26 (G): H 8.708 8.708 8.527 0.181 RESID 27 (T): N 112.911 112.911 120.538 -7.627 RESID 27 (T): HA 4.278 4.278 4.238 0.040 RESID 27 (T): C 174.608 174.608 173.814 0.794 RESID 27 (T): CA 62.387 62.387 62.940 -0.553 RESID 27 (T): CB 71.565 71.565 68.977 2.588 RESID 27 (T): H 8.144 8.144 8.073 0.071 RESID 28 (A): N 126.827 126.827 128.267 -1.440 RESID 28 (A): HA 4.361 4.361 4.669 -0.308 RESID 28 (A): C 177.378 177.378 175.499 1.879 RESID 28 (A): CA 53.301 53.301 52.259 1.042 RESID 28 (A): CB 20.067 20.067 21.159 -1.092 RESID 28 (A): H 8.565 8.565 8.518 0.047 RESID 29 (A): N 124.929 124.929 125.311 -0.382 RESID 29 (A): HA 4.358 4.358 4.474 -0.116 RESID 29 (A): C 177.686 177.686 175.856 1.830 RESID 29 (A): CA 53.347 53.347 51.844 1.503 RESID 29 (A): CB 20.121 20.121 19.876 0.245 RESID 29 (A): H 8.561 8.561 8.186 0.375 RESID 30 (V): N 119.449 119.449 121.885 -2.436 RESID 30 (V): HA 4.031 4.031 4.345 -0.314 RESID 30 (V): C 176.732 176.732 176.121 0.611 RESID 30 (V): CA 63.739 63.739 61.134 2.605 RESID 30 (V): CB 33.525 33.525 32.875 0.650 RESID 30 (V): H 8.199 8.199 8.459 -0.260 RESID 31 (G): N 113.570 113.570 113.064 0.506 RESID 31 (G): C 173.927 173.927 173.769 0.158 RESID 31 (G): CA 45.737 45.737 44.501 1.236 RESID 31 (G): H 8.408 8.408 8.295 0.113 RESID 32 (T): N 115.558 115.558 118.997 -3.439 RESID 32 (T): HA 4.390 4.390 4.578 -0.188 RESID 32 (T): C 174.286 174.286 175.010 -0.724 RESID 32 (T): CA 62.866 62.866 61.041 1.825 RESID 32 (T): CB 71.394 71.394 70.691 0.703 RESID 32 (T): H 8.159 8.159 8.379 -0.220 RESID 33 (K): N 125.475 125.475 126.517 -1.042 RESID 33 (K): HA 4.385 4.385 4.249 0.136 RESID 33 (K): C 176.047 176.047 175.554 0.493 RESID 33 (K): CA 57.307 57.307 56.911 0.396 RESID 33 (K): CB 34.152 34.152 30.021 4.131 RESID 33 (K): H 8.566 8.566 9.014 -0.448 RESID 34 (A): N 125.792 125.792 124.873 0.919 RESID 34 (A): HA 4.292 4.292 4.525 -0.233 RESID 34 (A): C 177.258 177.258 176.635 0.623 RESID 34 (A): CA 53.174 53.174 52.650 0.524 RESID 34 (A): CB 20.591 20.591 19.993 0.598 RESID 34 (A): H 8.192 8.192 8.647 -0.455 RESID 35 (A): N 123.435 123.435 121.079 2.356 RESID 35 (A): HA 4.361 4.361 4.535 -0.174 RESID 35 (A): C 177.752 177.752 176.093 1.659 RESID 35 (A): CA 53.530 53.530 52.706 0.823 RESID 35 (A): CB 20.117 20.117 19.489 0.628 RESID 35 (A): H 8.331 8.331 8.370 -0.039 RESID 36 (T): N 113.087 113.087 119.733 -6.646 RESID 36 (T): HA 4.276 4.276 4.319 -0.043 RESID 36 (T): C 174.021 174.021 172.927 1.094 RESID 36 (T): CA 62.599 62.599 62.533 0.066 RESID 36 (T): CB 70.801 70.801 67.914 2.887 RESID 36 (T): H 8.011 8.011 8.075 -0.064 RESID 37 (D): N 124.568 124.568 125.600 -1.032 RESID 37 (D): HA 4.897 4.897 5.010 -0.113 RESID 37 (D): CA 52.826 52.826 51.016 1.810 RESID 37 (D): CB 42.509 42.509 43.040 -0.531 RESID 37 (D): H 8.385 8.385 7.863 0.522 RESID 38 (P): HA 4.406 4.406 4.593 -0.187 RESID 38 (P): C 177.563 177.563 176.385 1.178 RESID 38 (P): CA 64.966 64.966 63.532 1.434 RESID 38 (P): CB 33.137 33.137 31.891 1.246 RESID 39 (R): N 118.650 118.650 120.320 -1.670 RESID 39 (R): HA 4.253 4.253 4.623 -0.370 RESID 39 (R): C 177.031 177.031 176.311 0.720 RESID 39 (R): CA 57.624 57.624 55.373 2.251 RESID 39 (R): CB 31.158 31.158 30.881 0.277 RESID 39 (R): H 8.447 8.447 7.816 0.631 RESID 40 (S): N 115.525 115.525 115.047 0.478 RESID 40 (S): HA 4.449 4.449 4.296 0.153 RESID 40 (S): C 174.646 174.646 175.223 -0.577 RESID 40 (S): CA 59.384 59.384 59.974 -0.590 RESID 40 (S): CB 64.705 64.705 63.312 1.393 RESID 40 (S): H 8.069 8.069 8.422 -0.353 RESID 41 (V): N 121.035 121.035 122.537 -1.502 RESID 41 (V): HA 4.135 4.135 4.110 0.025 RESID 41 (V): C 176.664 176.664 176.455 0.209 RESID 41 (V): CA 63.497 63.497 61.991 1.506 RESID 41 (V): CB 33.529 33.529 32.714 0.815 RESID 41 (V): H 7.945 7.945 7.525 0.420 RESID 42 (G): N 111.918 111.918 113.923 -2.005 RESID 42 (G): C 174.263 174.263 173.810 0.453 RESID 42 (G): CA 46.257 46.257 45.337 0.920 RESID 42 (G): H 8.417 8.417 8.402 0.015 RESID 43 (T): N 114.612 114.612 117.052 -2.440 RESID 43 (T): HA 4.276 4.276 4.152 0.124 RESID 43 (T): C 174.296 174.296 175.202 -0.906 RESID 43 (T): CA 62.747 62.747 62.549 0.198 RESID 43 (T): CB 70.787 70.787 69.289 1.498 RESID 43 (T): H 8.022 8.022 7.998 0.024 RESID 44 (Q): N 123.904 123.904 127.358 -3.454 RESID 44 (Q): HA 4.363 4.363 4.437 -0.074 RESID 44 (Q): C 175.572 175.572 175.295 0.277 RESID 44 (Q): CA 56.331 56.331 55.301 1.030 RESID 44 (Q): CB 30.324 30.324 26.775 3.549 RESID 44 (Q): H 8.449 8.449 8.738 -0.289 RESID 45 (V): N 123.584 123.584 118.132 5.452 RESID 45 (V): HA 4.157 4.157 4.201 -0.044 RESID 45 (V): C 175.015 175.015 175.295 -0.280 RESID 45 (V): CA 62.374 62.374 61.530 0.844 RESID 45 (V): CB 34.335 34.335 32.376 1.959 RESID 45 (V): H 8.436 8.436 7.716 0.720 RESID 46 (D): N 125.417 125.417 126.241 -0.824 RESID 46 (D): HA 4.472 4.472 4.838 -0.366 RESID 46 (D): C 175.617 175.617 176.854 -1.237 RESID 46 (D): CA 55.283 55.283 52.880 2.403 RESID 46 (D): CB 42.855 42.855 43.807 -0.952 RESID 46 (D): H 8.319 8.319 8.341 -0.022 RESID 47 (D): N 122.000 122.000 123.795 -1.795 RESID 47 (D): HA 4.237 4.237 4.378 -0.141 RESID 47 (D): C 177.746 177.746 178.164 -0.418 RESID 47 (D): CA 58.855 58.855 57.111 1.744 RESID 47 (D): CB 41.971 41.971 40.573 1.398 RESID 47 (D): H 8.461 8.461 8.747 -0.286 RESID 48 (G): N 106.617 106.617 107.870 -1.253 RESID 48 (G): C 176.805 176.805 176.112 0.693 RESID 48 (G): CA 48.034 48.034 47.486 0.548 RESID 48 (G): H 8.474 8.474 8.453 0.021 RESID 49 (T): N 119.992 119.992 119.494 0.498 RESID 49 (T): HA 3.901 3.901 4.028 -0.127 RESID 49 (T): C 176.215 176.215 176.423 -0.208 RESID 49 (T): CA 67.179 67.179 66.327 0.852 RESID 49 (T): CB 68.770 68.770 68.600 0.170 RESID 49 (T): H 7.923 7.923 7.870 0.053 RESID 50 (L): N 123.588 123.588 122.431 1.157 RESID 50 (L): HA 3.935 3.935 3.866 0.069 RESID 50 (L): C 178.218 178.218 178.533 -0.315 RESID 50 (L): CA 59.300 59.300 58.702 0.598 RESID 50 (L): CB 41.767 41.767 41.797 -0.030 RESID 50 (L): H 8.344 8.344 8.443 -0.099 RESID 51 (E): N 117.872 117.872 119.975 -2.103 RESID 51 (E): HA 3.559 3.559 3.974 -0.415 RESID 51 (E): C 178.893 178.893 179.191 -0.298 RESID 51 (E): CA 61.399 61.399 59.875 1.524 RESID 51 (E): CB 29.881 29.881 29.748 0.133 RESID 51 (E): H 8.308 8.308 8.104 0.204 RESID 52 (V): N 119.174 119.174 118.990 0.184 RESID 52 (V): HA 3.750 3.750 3.644 0.106 RESID 52 (V): C 179.479 179.479 178.049 1.430 RESID 52 (V): CA 67.576 67.576 67.267 0.309 RESID 52 (V): CB 32.675 32.675 31.537 1.138 RESID 52 (V): H 7.759 7.759 8.287 -0.528 RESID 53 (R): N 121.213 121.213 120.387 0.826 RESID 53 (R): HA 4.084 4.084 4.051 0.033 RESID 53 (R): C 180.414 180.414 178.785 1.629 RESID 53 (R): CA 60.850 60.850 59.559 1.291 RESID 53 (R): CB 32.440 32.440 29.710 2.730 RESID 53 (R): H 8.619 8.619 8.259 0.360 RESID 54 (V): N 120.336 120.336 120.524 -0.188 RESID 54 (V): HA 3.720 3.720 3.688 0.032 RESID 54 (V): C 177.448 177.448 177.641 -0.193 RESID 54 (V): CA 67.747 67.747 65.558 2.189 RESID 54 (V): CB 32.504 32.504 31.036 1.468 RESID 54 (V): H 8.789 8.789 8.138 0.651 RESID 55 (N): N 118.616 118.616 119.647 -1.031 RESID 55 (N): HA 4.343 4.343 4.329 0.014 RESID 55 (N): C 178.677 178.677 177.702 0.975 RESID 55 (N): CA 58.322 58.322 57.152 1.170 RESID 55 (N): CB 39.679 39.679 38.508 1.171 RESID 55 (N): H 8.691 8.691 8.781 -0.090 RESID 56 (S): N 115.419 115.419 116.105 -0.686 RESID 56 (S): HA 4.159 4.159 4.245 -0.086 RESID 56 (S): C 176.564 176.564 176.234 0.330 RESID 56 (S): CA 62.591 62.591 61.693 0.898 RESID 56 (S): CB 63.682 63.682 62.972 0.710 RESID 56 (S): H 8.744 8.744 8.493 0.251 RESID 57 (A): N 124.318 124.318 124.763 -0.445 RESID 57 (A): HA 4.107 4.107 4.049 0.058 RESID 57 (A): C 180.741 180.741 179.207 1.534 RESID 57 (A): CA 56.307 56.307 54.807 1.500 RESID 57 (A): CB 19.296 19.296 18.484 0.812 RESID 57 (A): H 7.638 7.638 7.635 0.003 RESID 58 (L): N 118.543 118.543 118.077 0.466 RESID 58 (L): HA 3.974 3.974 4.005 -0.031 RESID 58 (L): C 178.656 178.656 178.263 0.393 RESID 58 (L): CA 59.108 59.108 57.971 1.137 RESID 58 (L): CB 42.838 42.838 42.139 0.699 RESID 58 (L): H 8.392 8.392 8.558 -0.166 RESID 59 (S): N 110.851 110.851 110.446 0.405 RESID 59 (S): HA 4.122 4.122 4.300 -0.178 RESID 59 (S): C 174.223 174.223 175.638 -1.415 RESID 59 (S): CA 61.658 61.658 60.522 1.137 RESID 59 (S): CB 64.420 64.420 63.336 1.084 RESID 59 (S): H 7.832 7.832 7.788 0.044 RESID 60 (K): N 118.073 118.073 120.202 -2.129 RESID 60 (K): HA 4.157 4.157 4.195 -0.038 RESID 60 (K): C 176.340 176.340 176.645 -0.305 RESID 60 (K): CA 57.565 57.565 57.646 -0.081 RESID 60 (K): CB 33.415 33.415 32.810 0.605 RESID 60 (K): H 7.073 7.073 7.180 -0.107 RESID 61 (D): N 121.471 121.471 119.117 2.354 RESID 61 (D): HA 4.697 4.697 4.656 0.041 RESID 61 (D): C 174.671 174.671 175.025 -0.354 RESID 61 (D): CA 54.534 54.534 54.402 0.132 RESID 61 (D): CB 43.767 43.767 42.711 1.056 RESID 61 (D): H 7.517 7.517 7.623 -0.106 RESID 62 (E): N 125.751 125.751 121.007 4.744 RESID 62 (E): HA 3.910 3.910 4.238 -0.328 RESID 62 (E): C 178.138 178.138 178.101 0.037 RESID 62 (E): CA 60.448 60.448 57.862 2.586 RESID 62 (E): CB 30.782 30.782 31.280 -0.498 RESID 62 (E): H 8.682 8.682 8.559 0.123 RESID 63 (Q): N 117.838 117.838 119.601 -1.763 RESID 63 (Q): HA 4.121 4.121 4.092 0.029 RESID 63 (Q): C 178.380 178.380 178.420 -0.040 RESID 63 (Q): CA 60.271 60.271 58.629 1.642 RESID 63 (Q): CB 29.815 29.815 27.997 1.818 RESID 63 (Q): H 8.064 8.064 8.065 -0.001 RESID 64 (I): N 121.112 121.112 120.253 0.859 RESID 64 (I): HA 3.428 3.428 3.740 -0.312 RESID 64 (I): C 177.601 177.601 176.294 1.307 RESID 64 (I): CA 67.211 67.211 64.606 2.605 RESID 64 (I): CB 38.348 38.348 38.145 0.203 RESID 64 (I): H 8.421 8.421 8.679 -0.258 RESID 65 (K): N 116.289 116.289 113.993 2.296 RESID 65 (K): HA 4.088 4.088 4.559 -0.471 RESID 65 (K): C 178.269 178.269 177.006 1.263 RESID 65 (K): CA 59.040 59.040 56.656 2.384 RESID 65 (K): CB 33.345 33.345 33.264 0.082 RESID 65 (K): H 8.016 8.016 7.668 0.347 RESID 66 (K): N 115.520 115.520 120.566 -5.046 RESID 66 (K): HA 4.324 4.324 4.148 0.176 RESID 66 (K): C 178.543 178.543 178.053 0.490 RESID 66 (K): CA 59.184 59.184 59.105 0.079 RESID 66 (K): CB 35.252 35.252 33.155 2.097 RESID 66 (K): H 7.764 7.764 8.058 -0.294 RESID 67 (E): N 115.048 115.048 117.627 -2.579 RESID 67 (E): HA 4.459 4.459 4.361 0.098 RESID 67 (E): C 175.334 175.334 176.287 -0.953 RESID 67 (E): CA 58.002 58.002 56.566 1.436 RESID 67 (E): CB 33.301 33.301 31.098 2.203 RESID 67 (E): H 8.331 8.331 8.137 0.194 RESID 68 (A): N 119.016 119.016 122.151 -3.135 RESID 68 (A): HA 5.003 5.003 4.589 0.414 RESID 68 (A): C 174.999 174.999 175.498 -0.499 RESID 68 (A): CA 50.847 50.847 50.950 -0.103 RESID 68 (A): CB 23.074 23.074 21.881 1.194 RESID 68 (A): H 7.870 7.870 7.420 0.450 RESID 69 (R): N 122.196 122.196 119.973 2.223 RESID 69 (R): HA 4.382 4.382 4.812 -0.430 RESID 69 (R): C 173.247 173.247 174.155 -0.908 RESID 69 (R): CA 56.591 56.591 55.605 0.986 RESID 69 (R): CB 33.540 33.540 32.621 0.919 RESID 69 (R): H 8.562 8.562 9.039 -0.477 RESID 70 (I): N 125.388 125.388 124.425 0.963 RESID 70 (I): HA 4.855 4.855 4.604 0.251 RESID 70 (I): C 174.775 174.775 174.720 0.055 RESID 70 (I): CA 60.378 60.378 59.951 0.427 RESID 70 (I): CB 41.422 41.422 40.987 0.435 RESID 70 (I): H 8.211 8.211 8.326 -0.115 RESID 71 (N): N 126.356 126.356 123.794 2.562 RESID 71 (N): HA 5.169 5.169 5.027 0.142 RESID 71 (N): C 172.962 172.962 173.740 -0.778 RESID 71 (N): CA 52.569 52.569 51.631 0.938 RESID 71 (N): CB 42.743 42.743 41.334 1.409 RESID 71 (N): H 9.211 9.211 9.096 0.115 RESID 72 (V): N 119.007 119.007 123.671 -4.664 RESID 72 (V): HA 4.887 4.887 4.371 0.516 RESID 72 (V): C 175.226 175.226 175.761 -0.535 RESID 72 (V): CA 61.602 61.602 61.808 -0.206 RESID 72 (V): CB 36.098 36.098 33.474 2.624 RESID 72 (V): H 8.300 8.300 8.518 -0.218 RESID 73 (T): N 123.404 123.404 124.011 -0.607 RESID 73 (T): HA 4.684 4.684 4.895 -0.211 RESID 73 (T): C 171.621 171.621 172.872 -1.251 RESID 73 (T): CA 62.043 62.043 61.406 0.637 RESID 73 (T): CB 72.668 72.668 70.798 1.870 RESID 73 (T): H 8.601 8.601 9.154 -0.553 RESID 74 (A): N 129.797 129.797 129.770 0.027 RESID 74 (A): HA 5.725 5.725 4.963 0.762 RESID 74 (A): C 176.399 176.399 175.541 0.858 RESID 74 (A): CA 50.702 50.702 50.626 0.076 RESID 74 (A): CB 24.470 24.470 22.144 2.326 RESID 74 (A): H 10.017 10.017 9.236 0.781 RESID 75 (Y): N 119.098 119.098 121.972 -2.874 RESID 75 (Y): HA 4.612 4.612 4.790 -0.178 RESID 75 (Y): C 174.901 174.901 174.499 0.402 RESID 75 (Y): CA 59.532 59.532 57.424 2.108 RESID 75 (Y): CB 41.521 41.521 40.878 0.643 RESID 75 (Y): H 8.929 8.929 8.753 0.176 RESID 76 (Q): N 130.882 130.882 122.867 8.015 RESID 76 (Q): HA 3.727 3.727 3.957 -0.230 RESID 76 (Q): C 176.768 176.768 175.312 1.456 RESID 76 (Q): CA 57.026 57.026 57.840 -0.814 RESID 76 (Q): CB 27.602 27.602 27.535 0.067 RESID 76 (Q): H 10.082 10.082 8.817 1.265 RESID 77 (G): N 106.396 106.396 106.969 -0.573 RESID 77 (G): C 173.173 173.173 172.827 0.346 RESID 77 (G): CA 46.664 46.664 44.958 1.706 RESID 77 (G): H 9.218 9.218 8.517 0.701 RESID 78 (K): N 121.088 121.088 120.838 0.250 RESID 78 (K): HA 4.891 4.891 5.073 -0.182 RESID 78 (K): C 175.585 175.585 174.263 1.322 RESID 78 (K): CA 56.458 56.458 54.343 2.115 RESID 78 (K): CB 33.459 33.459 35.249 -1.790 RESID 78 (K): H 7.964 7.964 7.356 0.608 RESID 79 (V): N 122.912 122.912 120.171 2.741 RESID 79 (V): HA 4.309 4.309 4.862 -0.553 RESID 79 (V): C 172.662 172.662 172.987 -0.325 RESID 79 (V): CA 62.667 62.667 59.411 3.256 RESID 79 (V): CB 35.267 35.267 35.259 0.008 RESID 79 (V): H 8.898 8.898 8.564 0.334 RESID 80 (L): N 131.036 131.036 128.294 2.742 RESID 80 (L): HA 4.937 4.937 5.623 -0.686 RESID 80 (L): C 174.406 174.406 174.235 0.171 RESID 80 (L): CA 54.962 54.962 53.197 1.765 RESID 80 (L): CB 45.283 45.283 46.396 -1.113 RESID 80 (L): H 9.508 9.508 9.222 0.286 RESID 81 (L): N 124.583 124.583 125.406 -0.823 RESID 81 (L): HA 4.888 4.888 5.461 -0.573 RESID 81 (L): C 174.480 174.480 175.403 -0.923 RESID 81 (L): CA 53.850 53.850 53.329 0.521 RESID 81 (L): CB 44.127 44.127 45.208 -1.081 RESID 81 (L): H 8.364 8.364 9.268 -0.904 RESID 82 (V): N 113.407 113.407 115.930 -2.523 RESID 82 (V): HA 4.131 4.131 5.630 -1.499 RESID 82 (V): C 173.952 173.952 175.407 -1.455 RESID 82 (V): CA 58.973 58.973 59.028 -0.055 RESID 82 (V): CB 35.546 35.546 35.098 0.448 RESID 82 (V): H 8.180 8.180 8.619 -0.439 RESID 83 (G): N 107.677 107.677 110.996 -3.319 RESID 83 (G): C 174.886 174.886 171.832 3.054 RESID 83 (G): CA 44.504 44.504 46.199 -1.695 RESID 83 (G): H 9.662 9.662 8.513 1.149 RESID 84 (Q): N 123.584 123.584 117.909 5.675 RESID 84 (Q): C 174.350 174.350 173.915 0.435 RESID 84 (Q): CA 56.850 56.850 53.828 3.022 RESID 84 (Q): CB 33.853 33.853 33.586 0.267 RESID 84 (Q): H 9.057 9.057 8.947 0.110 RESID 85 (S): N 114.430 114.430 114.530 -0.100 RESID 85 (S): CA 62.782 62.782 54.711 8.071 RESID 85 (S): CB 67.222 67.222 65.011 2.211 RESID 85 (S): H 8.366 8.366 8.445 -0.079 RESID 86 (P): HA 4.354 4.354 4.401 -0.047 RESID 86 (P): C 175.810 175.810 176.308 -0.498 RESID 86 (P): CA 65.003 65.003 64.405 0.598 RESID 86 (P): CB 33.354 33.354 32.156 1.198 RESID 87 (N): N 112.562 112.562 114.968 -2.406 RESID 87 (N): HA 4.898 4.898 5.008 -0.110 RESID 87 (N): C 175.699 175.699 175.334 0.365 RESID 87 (N): CA 53.244 53.244 51.765 1.479 RESID 87 (N): CB 42.290 42.290 40.613 1.677 RESID 87 (N): H 7.400 7.400 7.704 -0.304 RESID 88 (A): N 127.024 127.024 125.456 1.568 RESID 88 (A): HA 4.042 4.042 4.162 -0.120 RESID 88 (A): C 179.540 179.540 178.586 0.954 RESID 88 (A): CA 55.607 55.607 54.754 0.853 RESID 88 (A): CB 19.528 19.528 19.270 0.258 RESID 88 (A): H 9.111 9.111 8.346 0.765 RESID 89 (E): N 120.709 120.709 118.843 1.866 RESID 89 (E): HA 4.060 4.060 4.019 0.041 RESID 89 (E): C 179.667 179.667 178.593 1.074 RESID 89 (E): CA 60.707 60.707 59.055 1.652 RESID 89 (E): CB 29.721 29.721 28.732 0.989 RESID 89 (E): H 8.527 8.527 8.502 0.025 RESID 90 (L): N 119.223 119.223 119.966 -0.743 RESID 90 (L): HA 3.940 3.940 4.030 -0.090 RESID 90 (L): C 178.643 178.643 179.220 -0.577 RESID 90 (L): CA 58.650 58.650 57.551 1.099 RESID 90 (L): CB 41.765 41.765 41.888 -0.123 RESID 90 (L): H 7.949 7.949 7.640 0.309 RESID 91 (S): N 112.668 112.668 114.833 -2.165 RESID 91 (S): HA 3.942 3.942 4.151 -0.209 RESID 91 (S): C 175.678 175.678 176.207 -0.529 RESID 91 (S): CA 61.372 61.372 61.624 -0.252 RESID 91 (S): CB 63.564 63.564 62.454 1.110 RESID 91 (S): H 6.922 6.922 7.610 -0.688 RESID 92 (A): N 122.203 122.203 124.898 -2.695 RESID 92 (A): HA 3.862 3.862 4.104 -0.242 RESID 92 (A): C 180.831 180.831 179.021 1.810 RESID 92 (A): CA 56.045 56.045 54.856 1.189 RESID 92 (A): CB 18.894 18.894 18.219 0.675 RESID 92 (A): H 7.787 7.787 8.442 -0.655 RESID 93 (R): N 120.613 120.613 120.494 0.119 RESID 93 (R): HA 4.026 4.026 4.305 -0.279 RESID 93 (R): C 177.924 177.924 178.211 -0.287 RESID 93 (R): CA 60.429 60.429 58.967 1.462 RESID 93 (R): CB 31.583 31.583 30.321 1.262 RESID 93 (R): H 8.112 8.112 8.507 -0.395 RESID 94 (A): N 121.200 121.200 121.505 -0.305 RESID 94 (A): HA 3.754 3.754 4.000 -0.246 RESID 94 (A): C 178.440 178.440 179.217 -0.777 RESID 94 (A): CA 56.029 56.029 55.250 0.779 RESID 94 (A): CB 19.176 19.176 18.057 1.119 RESID 94 (A): H 8.101 8.101 8.217 -0.116 RESID 95 (K): N 116.685 116.685 119.092 -2.407 RESID 95 (K): HA 3.641 3.641 3.906 -0.265 RESID 95 (K): C 177.153 177.153 178.547 -1.394 RESID 95 (K): CA 61.094 61.094 59.537 1.557 RESID 95 (K): CB 33.135 33.135 32.230 0.905 RESID 95 (K): H 7.599 7.599 7.804 -0.205 RESID 96 (Q): N 118.337 118.337 117.551 0.786 RESID 96 (Q): HA 3.946 3.946 4.103 -0.157 RESID 96 (Q): C 179.334 179.334 178.764 0.570 RESID 96 (Q): CA 59.940 59.940 58.378 1.562 RESID 96 (Q): CB 29.294 29.294 28.608 0.686 RESID 96 (Q): H 7.754 7.754 7.877 -0.123 RESID 97 (I): N 120.633 120.633 120.650 -0.017 RESID 97 (I): C 179.622 179.622 176.506 3.116 RESID 97 (I): CA 66.266 66.266 63.354 2.912 RESID 97 (I): CB 39.275 39.275 37.889 1.385 RESID 97 (I): H 8.566 8.566 8.129 0.437 RESID 98 (A): N 122.084 122.084 121.918 0.166 RESID 98 (A): HA 3.883 3.883 4.041 -0.158 RESID 98 (A): C 177.663 177.663 179.201 -1.538 RESID 98 (A): CA 56.537 56.537 54.868 1.669 RESID 98 (A): CB 20.412 20.412 19.141 1.271 RESID 98 (A): H 8.268 8.268 7.825 0.443 RESID 99 (M): N 112.053 112.053 114.603 -2.550 RESID 99 (M): HA 3.886 3.886 4.528 -0.642 RESID 99 (M): C 177.095 177.095 177.709 -0.614 RESID 99 (M): CA 58.750 58.750 56.618 2.132 RESID 99 (M): CB 34.591 34.591 34.351 0.240 RESID 100 (G): N 104.372 104.372 109.115 -4.743 RESID 100 (G): C 174.134 174.134 173.682 0.452 RESID 100 (G): CA 45.739 45.739 45.165 0.574 RESID 100 (G): H 7.509 7.509 7.810 -0.301 RESID 101 (V): N 122.787 122.787 122.434 0.353 RESID 101 (V): HA 3.795 3.795 4.182 -0.387 RESID 101 (V): C 175.927 175.927 174.497 1.430 RESID 101 (V): CA 63.507 63.507 62.027 1.480 RESID 101 (V): CB 32.522 32.522 32.886 -0.364 RESID 101 (V): H 7.289 7.289 8.194 -0.905 RESID 102 (D): N 129.235 129.235 127.495 1.740 RESID 102 (D): HA 4.265 4.265 4.679 -0.414 RESID 102 (D): C 175.482 175.482 176.527 -1.045 RESID 102 (D): CA 57.152 57.152 54.301 2.851 RESID 102 (D): CB 41.565 41.565 41.255 0.310 RESID 102 (D): H 8.546 8.546 8.480 0.065 RESID 103 (G): N 113.812 113.812 109.443 4.369 RESID 103 (G): C 173.605 173.605 174.125 -0.520 RESID 103 (G): CA 45.623 45.623 45.324 0.299 RESID 103 (G): H 8.500 8.500 8.397 0.103 RESID 104 (A): N 122.115 122.115 123.861 -1.746 RESID 104 (A): HA 4.270 4.270 4.123 0.147 RESID 104 (A): C 175.845 175.845 177.502 -1.657 RESID 104 (A): CA 52.204 52.204 52.270 -0.066 RESID 104 (A): CB 19.199 19.199 19.173 0.026 RESID 104 (A): H 7.714 7.714 7.319 0.395 RESID 105 (N): N 123.360 123.360 123.158 0.202 RESID 105 (N): HA 4.791 4.791 4.641 0.150 RESID 105 (N): C 176.087 176.087 174.914 1.173 RESID 105 (N): CA 55.426 55.426 54.784 0.642 RESID 105 (N): CB 40.684 40.684 39.868 0.816 RESID 105 (N): H 9.144 9.144 8.484 0.660 RESID 106 (E): N 118.819 118.819 115.779 3.040 RESID 106 (E): HA 4.877 4.877 4.394 0.483 RESID 106 (E): C 174.076 174.076 173.683 0.393 RESID 106 (E): CA 56.775 56.775 55.208 1.567 RESID 106 (E): CB 34.853 34.853 32.017 2.836 RESID 106 (E): H 7.725 7.725 7.931 -0.206 RESID 107 (V): N 122.777 122.777 121.440 1.337 RESID 107 (V): C 174.360 174.360 174.956 -0.596 RESID 107 (V): CA 61.740 61.740 60.543 1.197 RESID 107 (V): CB 35.769 35.769 33.027 2.742 RESID 107 (V): H 8.681 8.681 8.401 0.280 RESID 108 (Y): N 128.545 128.545 126.723 1.822 RESID 108 (Y): C 174.442 174.442 174.072 0.370 RESID 108 (Y): CA 57.327 57.327 57.451 -0.124 RESID 108 (Y): CB 40.611 40.611 40.333 0.278 RESID 108 (Y): H 9.594 9.594 9.214 0.380 RESID 109 (N): N 121.787 121.787 123.228 -1.441 RESID 109 (N): HA 4.892 4.892 5.305 -0.413 RESID 109 (N): C 174.608 174.608 174.210 0.398 RESID 109 (N): CA 52.984 52.984 52.548 0.436 RESID 109 (N): CB 39.208 39.208 40.594 -1.386 RESID 109 (N): H 8.899 8.899 8.953 -0.054 RESID 110 (E): N 126.212 126.212 127.970 -1.758 RESID 110 (E): C 174.859 174.859 174.983 -0.124 RESID 110 (E): CA 54.985 54.985 55.111 -0.126 RESID 110 (E): CB 30.059 30.059 32.200 -2.140 RESID 110 (E): H 8.586 8.586 9.117 -0.531 RESID 111 (I): N 120.638 120.638 124.172 -3.534 RESID 111 (I): HA 3.385 3.385 4.790 -1.405 RESID 111 (I): C 177.395 177.395 176.933 0.462 RESID 111 (I): CA 64.041 64.041 58.816 5.225 RESID 111 (I): CB 38.786 38.786 39.620 -0.834 RESID 111 (I): H 7.510 7.510 8.816 -1.306 RESID 112 (R): N 128.288 128.288 127.855 0.433 RESID 112 (R): C 175.255 175.255 174.978 0.277 RESID 112 (R): CA 53.742 53.742 56.349 -2.607 RESID 112 (R): CB 31.351 31.351 28.662 2.689 RESID 112 (R): H 8.382 8.382 8.662 -0.280 RESID 113 (Q): N 121.245 121.245 120.667 0.578 RESID 113 (Q): HA 4.960 4.960 4.453 0.507 RESID 113 (Q): C 176.722 176.722 175.430 1.292 RESID 113 (Q): CA 56.227 56.227 55.288 0.938 RESID 113 (Q): CB 29.898 29.898 31.051 -1.153 RESID 113 (Q): H 8.565 8.565 7.848 0.717 RESID 114 (G): N 115.185 115.185 113.172 2.013 RESID 114 (G): C 171.061 171.061 173.582 -2.521 RESID 114 (G): CA 45.317 45.317 44.614 0.703 RESID 114 (G): H 8.151 8.151 8.376 -0.225 RESID 115 (Q): N 115.852 115.852 121.392 -5.540 RESID 115 (Q): HA 4.484 4.484 4.685 -0.201 RESID 115 (Q): CA 54.033 54.033 53.806 0.228 RESID 115 (Q): CB 29.558 29.558 29.460 0.098 RESID 115 (Q): H 7.903 7.903 8.528 -0.625 RESID 116 (P): C 177.337 177.337 177.552 -0.215 RESID 116 (P): CA 64.336 64.336 62.773 1.563 RESID 116 (P): CB 33.714 33.714 32.192 1.522 RESID 117 (I): N 118.035 118.035 120.567 -2.532 RESID 117 (I): HA 4.245 4.245 3.940 0.305 RESID 117 (I): C 175.481 175.481 176.555 -1.074 RESID 117 (I): CA 62.714 62.714 62.980 -0.266 RESID 117 (I): CB 39.312 39.312 38.132 1.180 RESID 117 (I): H 7.235 7.235 8.432 -1.197 RESID 118 (G): N 106.683 106.683 103.761 2.922 RESID 118 (G): C 174.367 174.367 174.365 0.002 RESID 118 (G): CA 44.869 44.869 44.549 0.320 RESID 118 (G): H 8.117 8.117 7.612 0.505 RESID 119 (L): N 118.761 118.761 121.031 -2.270 RESID 119 (L): HA 4.072 4.072 4.093 -0.021 RESID 119 (L): C 180.666 180.666 178.991 1.675 RESID 119 (L): CA 58.816 58.816 57.805 1.011 RESID 119 (L): CB 43.027 43.027 41.641 1.387 RESID 119 (L): H 8.388 8.388 8.419 -0.031 RESID 120 (G): N 109.088 109.088 106.263 2.825 RESID 120 (G): C 177.039 177.039 175.915 1.124 RESID 120 (G): CA 47.986 47.986 46.651 1.335 RESID 120 (G): H 8.921 8.921 8.445 0.476 RESID 121 (E): N 123.826 123.826 122.063 1.763 RESID 121 (E): HA 4.127 4.127 4.123 0.004 RESID 121 (E): C 178.795 178.795 178.704 0.091 RESID 121 (E): CA 60.744 60.744 58.598 2.146 RESID 121 (E): CB 30.620 30.620 28.782 1.838 RESID 121 (E): H 8.173 8.173 8.609 -0.436 RESID 122 (A): N 122.626 122.626 123.609 -0.983 RESID 122 (A): HA 4.205 4.205 4.061 0.144 RESID 122 (A): C 180.721 180.721 179.605 1.116 RESID 122 (A): CA 56.059 56.059 55.241 0.818 RESID 122 (A): CB 19.080 19.080 18.397 0.683 RESID 122 (A): H 8.443 8.443 8.154 0.289 RESID 123 (S): N 114.755 114.755 113.340 1.415 RESID 123 (S): HA 4.381 4.381 4.307 0.074 RESID 123 (S): C 177.353 177.353 176.474 0.879 RESID 123 (S): CA 62.656 62.656 61.168 1.488 RESID 123 (S): CB 63.438 63.438 62.956 0.482 RESID 123 (S): H 8.349 8.349 7.914 0.435 RESID 124 (N): N 122.791 122.791 121.121 1.670 RESID 124 (N): HA 4.669 4.669 4.845 -0.176 RESID 124 (N): C 176.973 176.973 177.217 -0.244 RESID 124 (N): CA 57.570 57.570 56.002 1.568 RESID 124 (N): CB 39.520 39.520 38.598 0.922 RESID 124 (N): H 7.759 7.759 7.896 -0.137 RESID 125 (D): N 121.109 121.109 120.865 0.244 RESID 125 (D): HA 4.448 4.448 4.386 0.062 RESID 125 (D): C 178.314 178.314 178.293 0.021 RESID 125 (D): CA 58.905 58.905 57.895 1.010 RESID 125 (D): CB 40.895 40.895 40.739 0.156 RESID 125 (D): H 8.176 8.176 8.713 -0.537 RESID 126 (T): N 115.915 115.915 116.056 -0.141 RESID 126 (T): HA 3.987 3.987 4.181 -0.194 RESID 126 (T): C 176.741 176.741 176.147 0.594 RESID 126 (T): CA 67.650 67.650 67.233 0.417 RESID 126 (T): CB 69.683 69.683 68.605 1.078 RESID 126 (T): H 7.896 7.896 7.558 0.338 RESID 127 (W): N 124.991 124.991 124.686 0.305 RESID 127 (W): HA 4.431 4.431 4.391 0.040 RESID 127 (W): C 178.246 178.246 177.640 0.606 RESID 127 (W): CA 61.962 61.962 60.783 1.179 RESID 127 (W): CB 29.875 29.875 29.189 0.686 RESID 127 (W): H 7.885 7.885 7.713 0.172 RESID 128 (I): N 121.564 121.564 120.032 1.532 RESID 128 (I): HA 3.294 3.294 2.967 0.327 RESID 128 (I): C 177.992 177.992 178.105 -0.113 RESID 128 (I): CA 67.452 67.452 66.053 1.399 RESID 128 (I): CB 38.461 38.461 37.679 0.782 RESID 128 (I): H 8.767 8.767 8.744 0.023 RESID 129 (T): N 118.077 118.077 116.037 2.040 RESID 129 (T): HA 3.450 3.450 3.949 -0.499 RESID 129 (T): C 175.846 175.846 176.647 -0.801 RESID 129 (T): CA 68.366 68.366 67.779 0.587 RESID 129 (T): CB 69.176 69.176 68.316 0.861 RESID 129 (T): H 8.748 8.748 8.448 0.300 RESID 130 (T): N 116.905 116.905 117.584 -0.679 RESID 130 (T): HA 3.783 3.783 4.074 -0.291 RESID 130 (T): C 176.583 176.583 176.249 0.334 RESID 130 (T): CA 67.805 67.805 66.361 1.444 RESID 130 (T): CB 69.648 69.648 68.654 0.994 RESID 130 (T): H 8.059 8.059 8.073 -0.014 RESID 131 (K): N 124.221 124.221 122.065 2.156 RESID 131 (K): HA 3.904 3.904 4.098 -0.194 RESID 131 (K): C 179.483 179.483 178.777 0.706 RESID 131 (K): CA 59.847 59.847 59.433 0.414 RESID 131 (K): CB 32.891 32.891 31.900 0.991 RESID 131 (K): H 8.146 8.146 8.056 0.090 RESID 132 (V): N 120.235 120.235 116.501 3.734 RESID 132 (V): HA 3.349 3.349 3.727 -0.378 RESID 132 (V): C 178.101 178.101 177.492 0.609 RESID 132 (V): CA 68.299 68.299 65.841 2.458 RESID 132 (V): CB 32.609 32.609 31.410 1.199 RESID 132 (V): H 9.176 9.176 8.133 1.043 RESID 133 (R): N 117.544 117.544 119.923 -2.379 RESID 133 (R): HA 3.797 3.797 4.015 -0.218 RESID 133 (R): C 178.925 178.925 178.345 0.580 RESID 133 (R): CA 61.552 61.552 59.579 1.973 RESID 133 (R): CB 31.128 31.128 29.641 1.487 RESID 133 (R): H 8.690 8.690 8.089 0.601 RESID 134 (S): N 113.254 113.254 116.895 -3.641 RESID 134 (S): HA 4.210 4.210 4.120 0.089 RESID 134 (S): C 176.870 176.870 176.929 -0.059 RESID 134 (S): CA 62.751 62.751 62.090 0.660 RESID 134 (S): CB 63.623 63.623 62.645 0.978 RESID 134 (S): H 8.074 8.074 8.316 -0.242 RESID 135 (Q): N 120.359 120.359 120.213 0.146 RESID 135 (Q): HA 4.130 4.130 4.100 0.030 RESID 135 (Q): C 179.464 179.464 178.578 0.886 RESID 135 (Q): CA 58.853 58.853 58.495 0.358 RESID 135 (Q): CB 29.922 29.922 29.004 0.918 RESID 135 (Q): H 7.944 7.944 7.939 0.005 RESID 136 (L): N 120.435 120.435 122.274 -1.839 RESID 136 (L): C 178.802 178.802 179.339 -0.537 RESID 136 (L): CA 59.153 59.153 58.617 0.536 RESID 136 (L): CB 42.362 42.362 42.158 0.204 RESID 136 (L): H 8.456 8.456 8.448 0.008 RESID 137 (L): N 116.989 116.989 115.633 1.356 RESID 137 (L): HA 4.189 4.189 4.096 0.093 RESID 137 (L): C 178.647 178.647 178.239 0.408 RESID 137 (L): CA 58.269 58.269 56.801 1.468 RESID 137 (L): CB 43.184 43.184 41.525 1.659 RESID 137 (L): H 7.714 7.714 8.130 -0.416 RESID 138 (T): N 107.380 107.380 109.617 -2.237 RESID 138 (T): HA 4.276 4.276 4.049 0.227 RESID 138 (T): C 174.668 174.668 175.339 -0.671 RESID 138 (T): CA 63.230 63.230 64.016 -0.786 RESID 138 (T): CB 70.329 70.329 68.984 1.345 RESID 138 (T): H 7.450 7.450 7.462 -0.012 RESID 139 (S): N 115.703 115.703 118.115 -2.412 RESID 139 (S): HA 4.486 4.486 4.395 0.091 RESID 139 (S): C 175.546 175.546 174.953 0.593 RESID 139 (S): CA 58.670 58.670 58.896 -0.226 RESID 139 (S): CB 65.182 65.182 63.753 1.429 RESID 139 (S): H 7.221 7.221 7.521 -0.300 RESID 140 (D): N 126.239 126.239 126.332 -0.093 RESID 140 (D): HA 4.566 4.566 4.420 0.146 RESID 140 (D): C 176.755 176.755 177.231 -0.476 RESID 140 (D): CA 56.569 56.569 56.665 -0.096 RESID 140 (D): CB 41.422 41.422 41.108 0.314 RESID 140 (D): H 8.824 8.824 9.031 -0.207 RESID 141 (L): N 117.979 117.979 116.612 1.367 RESID 141 (L): HA 4.225 4.225 4.300 -0.075 RESID 141 (L): C 176.879 176.879 176.965 -0.086 RESID 141 (L): CA 56.843 56.843 55.280 1.563 RESID 141 (L): CB 44.608 44.608 42.050 2.558 RESID 141 (L): H 8.134 8.134 7.708 0.426 RESID 142 (V): N 112.212 112.212 119.602 -7.390 RESID 142 (V): HA 4.456 4.456 4.026 0.430 RESID 142 (V): C 175.487 175.487 175.147 0.340 RESID 142 (V): CA 61.586 61.586 61.578 0.008 RESID 142 (V): CB 34.917 34.917 32.329 2.588 RESID 142 (V): H 7.050 7.050 7.385 -0.335 RESID 143 (K): N 125.343 125.343 127.447 -2.104 RESID 143 (K): C 177.272 177.272 177.488 -0.216 RESID 143 (K): CA 57.832 57.832 55.355 2.477 RESID 143 (K): CB 33.036 33.036 34.114 -1.078 RESID 143 (K): H 8.486 8.486 8.169 0.317 RESID 144 (S): N 119.014 119.014 122.294 -3.280 RESID 144 (S): C 175.271 175.271 175.652 -0.381 RESID 144 (S): CA 61.452 61.452 61.373 0.079 RESID 144 (S): CB 63.947 63.947 63.098 0.849 RESID 144 (S): H 8.516 8.516 8.973 -0.457 RESID 145 (S): N 115.671 115.671 116.026 -0.355 RESID 145 (S): HA 4.371 4.371 4.462 -0.091 RESID 145 (S): C 174.636 174.636 174.531 0.105 RESID 145 (S): CA 60.795 60.795 58.813 1.982 RESID 145 (S): CB 64.536 64.536 62.576 1.960 RESID 145 (S): H 8.111 8.111 8.432 -0.321 RESID 146 (N): N 120.680 120.680 119.908 0.772 RESID 146 (N): HA 4.924 4.924 4.794 0.130 RESID 146 (N): C 173.188 173.188 173.738 -0.550 RESID 146 (N): CA 53.982 53.982 53.540 0.442 RESID 146 (N): CB 39.738 39.738 40.218 -0.480 RESID 146 (N): H 8.301 8.301 7.628 0.673 RESID 147 (V): N 117.770 117.770 118.157 -0.387 RESID 147 (V): HA 4.583 4.583 4.289 0.294 RESID 147 (V): C 174.671 174.671 174.116 0.555 RESID 147 (V): CA 62.228 62.228 60.305 1.923 RESID 147 (V): CB 35.257 35.257 34.469 0.788 RESID 147 (V): H 7.519 7.519 7.340 0.179 RESID 148 (K): N 128.488 128.488 128.113 0.375 RESID 148 (K): HA 4.608 4.608 4.583 0.024 RESID 148 (K): C 174.586 174.586 174.263 0.323 RESID 148 (K): CA 55.919 55.919 54.222 1.697 RESID 148 (K): CB 35.958 35.958 33.559 2.399 RESID 148 (K): H 8.852 8.852 8.844 0.008 RESID 149 (V): N 124.716 124.716 125.910 -1.194 RESID 149 (V): HA 4.738 4.738 5.176 -0.438 RESID 149 (V): C 175.194 175.194 174.913 0.281 RESID 149 (V): CA 61.916 61.916 60.331 1.585 RESID 149 (V): CB 35.831 35.831 33.700 2.131 RESID 149 (V): H 8.398 8.398 8.516 -0.118 RESID 150 (T): N 122.209 122.209 124.093 -1.884 RESID 150 (T): HA 4.481 4.481 4.716 -0.235 RESID 150 (T): C 171.249 171.249 172.913 -1.664 RESID 150 (T): CA 62.736 62.736 61.308 1.428 RESID 150 (T): CB 72.174 72.174 72.096 0.078 RESID 150 (T): H 8.568 8.568 9.122 -0.554 RESID 151 (T): N 123.096 123.096 124.517 -1.421 RESID 151 (T): HA 5.444 5.444 4.700 0.744 RESID 151 (T): C 173.987 173.987 173.268 0.719 RESID 151 (T): CA 63.147 63.147 62.505 0.642 RESID 151 (T): CB 70.199 70.199 70.121 0.078 RESID 151 (T): H 7.918 7.918 8.925 -1.007 RESID 152 (E): N 126.410 126.410 123.403 3.007 RESID 152 (E): CA 55.349 55.349 54.198 1.151 RESID 152 (E): CB 34.084 34.084 33.106 0.978 RESID 152 (E): H 9.248 9.248 9.107 0.141 RESID 153 (N): HA 4.427 4.427 4.448 -0.021 RESID 153 (N): C 176.914 176.914 175.757 1.157 RESID 153 (N): CA 53.304 53.304 54.637 -1.333 RESID 153 (N): CB 38.376 38.376 37.259 1.117 RESID 154 (G): N 105.279 105.279 112.959 -7.680 RESID 154 (G): C 170.905 170.905 172.948 -2.043 RESID 154 (G): CA 46.791 46.791 45.383 1.409 RESID 154 (G): H 9.426 9.426 8.511 0.915 RESID 155 (E): N 122.830 122.830 120.605 2.225 RESID 155 (E): C 173.770 173.770 174.985 -1.215 RESID 155 (E): CA 55.292 55.292 54.312 0.980 RESID 155 (E): CB 31.208 31.208 33.107 -1.899 RESID 155 (E): H 7.742 7.742 7.599 0.143 RESID 156 (V): N 127.366 127.366 125.452 1.914 RESID 156 (V): HA 4.357 4.357 4.578 -0.221 RESID 156 (V): C 173.759 173.759 174.345 -0.586 RESID 156 (V): CA 62.607 62.607 61.647 0.960 RESID 156 (V): CB 34.441 34.441 33.414 1.027 RESID 156 (V): H 8.452 8.452 8.780 -0.328 RESID 157 (F): N 125.804 125.804 126.405 -0.601 RESID 157 (F): C 175.407 175.407 173.746 1.661 RESID 157 (F): CA 56.953 56.953 56.803 0.150 RESID 157 (F): CB 42.634 42.634 42.670 -0.036 RESID 157 (F): H 9.672 9.672 9.422 0.250 RESID 158 (L): N 119.140 119.140 125.914 -6.774 RESID 158 (L): C 174.102 174.102 174.787 -0.685 RESID 158 (L): CA 53.165 53.165 53.657 -0.492 RESID 158 (L): CB 46.561 46.561 46.495 0.066 RESID 158 (L): H 7.509 7.509 8.610 -1.101 RESID 159 (M): N 119.471 119.471 122.793 -3.322 RESID 159 (M): HA 4.143 4.143 4.669 -0.526 RESID 159 (M): C 173.915 173.915 174.072 -0.157 RESID 159 (M): CA 54.937 54.937 54.720 0.217 RESID 159 (M): CB 39.588 39.588 37.746 1.842 RESID 160 (G): N 108.581 108.581 109.262 -0.681 RESID 160 (G): C 171.109 171.109 172.245 -1.136 RESID 160 (G): CA 45.663 45.663 44.274 1.389 RESID 160 (G): H 8.259 8.259 7.944 0.315 RESID 161 (L): N 124.573 124.573 121.883 2.690 RESID 161 (L): HA 5.339 5.339 4.437 0.902 RESID 161 (L): C 175.915 175.915 176.273 -0.358 RESID 161 (L): CA 55.199 55.199 54.238 0.961 RESID 161 (L): CB 44.401 44.401 43.076 1.325 RESID 161 (L): H 7.557 7.557 7.950 -0.393 RESID 162 (V): N 116.068 116.068 119.221 -3.153 RESID 162 (V): HA 4.872 4.872 4.652 0.220 RESID 162 (V): C 176.196 176.196 175.092 1.104 RESID 162 (V): CA 59.465 59.465 59.738 -0.273 RESID 162 (V): CB 38.054 38.054 35.532 2.522 RESID 162 (V): H 8.074 8.074 8.862 -0.788 RESID 163 (T): N 110.506 110.506 111.534 -1.028 RESID 163 (T): HA 4.904 4.904 4.813 0.091 RESID 163 (T): C 176.154 176.154 175.804 0.350 RESID 163 (T): CA 61.435 61.435 60.601 0.834 RESID 163 (T): CB 72.267 72.267 70.737 1.530 RESID 163 (T): H 8.404 8.404 9.446 -1.042 RESID 164 (E): N 120.861 120.861 121.092 -0.231 RESID 164 (E): HA 3.834 3.834 4.130 -0.296 RESID 164 (E): C 179.011 179.011 178.992 0.019 RESID 164 (E): CA 61.681 61.681 60.877 0.804 RESID 164 (E): CB 30.191 30.191 28.433 1.758 RESID 164 (E): H 9.096 9.096 9.097 -0.001 RESID 165 (R): N 118.341 118.341 119.736 -1.395 RESID 165 (R): HA 4.021 4.021 4.004 0.017 RESID 165 (R): C 179.511 179.511 178.933 0.578 RESID 165 (R): CA 60.433 60.433 59.781 0.652 RESID 165 (R): CB 31.087 31.087 29.771 1.316 RESID 165 (R): H 8.291 8.291 7.980 0.311 RESID 166 (E): N 121.042 121.042 119.712 1.330 RESID 166 (E): HA 3.788 3.788 4.018 -0.230 RESID 166 (E): C 177.706 177.706 178.807 -1.101 RESID 166 (E): CA 59.949 59.949 59.661 0.288 RESID 166 (E): CB 31.872 31.872 29.456 2.416 RESID 166 (E): H 7.553 7.553 7.737 -0.184 RESID 167 (A): N 120.640 120.640 122.593 -1.953 RESID 167 (A): HA 3.272 3.272 4.165 -0.893 RESID 167 (A): C 180.024 180.024 179.696 0.328 RESID 167 (A): CA 55.641 55.641 55.212 0.429 RESID 167 (A): CB 21.064 21.064 18.499 2.565 RESID 167 (A): H 8.259 8.259 8.546 -0.287 RESID 168 (K): N 117.065 117.065 118.978 -1.913 RESID 168 (K): HA 3.973 3.973 3.956 0.017 RESID 168 (K): C 178.704 178.704 178.790 -0.086 RESID 168 (K): CA 59.996 59.996 58.577 1.419 RESID 168 (K): CB 33.356 33.356 31.988 1.368 RESID 168 (K): H 7.535 7.535 8.348 -0.813 RESID 169 (A): N 120.746 120.746 121.445 -0.699 RESID 169 (A): HA 4.188 4.188 4.090 0.098 RESID 169 (A): C 179.694 179.694 178.966 0.728 RESID 169 (A): CA 55.795 55.795 55.003 0.792 RESID 169 (A): CB 19.795 19.795 18.148 1.647 RESID 169 (A): H 7.580 7.580 7.733 -0.153 RESID 170 (A): N 118.980 118.980 121.769 -2.789 RESID 170 (A): HA 3.865 3.865 3.933 -0.068 RESID 170 (A): C 178.507 178.507 179.228 -0.721 RESID 170 (A): CA 56.023 56.023 55.037 0.986 RESID 170 (A): CB 19.204 19.204 18.624 0.580 RESID 170 (A): H 8.769 8.769 8.058 0.711 RESID 171 (A): N 118.298 118.298 121.263 -2.965 RESID 171 (A): HA 3.869 3.869 4.146 -0.277 RESID 171 (A): C 179.203 179.203 179.508 -0.305 RESID 171 (A): CA 56.351 56.351 55.456 0.895 RESID 171 (A): CB 19.188 19.188 18.147 1.041 RESID 171 (A): H 7.925 7.925 8.490 -0.565 RESID 172 (D): N 118.848 118.848 119.336 -0.488 RESID 172 (D): HA 4.239 4.239 4.383 -0.144 RESID 172 (D): C 179.525 179.525 178.633 0.892 RESID 172 (D): CA 58.445 58.445 57.207 1.238 RESID 172 (D): CB 42.059 42.059 40.692 1.367 RESID 172 (D): H 8.117 8.117 7.889 0.228 RESID 173 (I): N 120.033 120.033 119.489 0.544 RESID 173 (I): HA 3.509 3.509 3.777 -0.268 RESID 173 (I): C 179.201 179.201 178.162 1.039 RESID 173 (I): CA 66.398 66.398 62.498 3.900 RESID 173 (I): CB 39.670 39.670 36.607 3.063 RESID 173 (I): H 8.240 8.240 8.012 0.228 RESID 174 (A): N 120.173 120.173 122.482 -2.309 RESID 174 (A): HA 3.886 3.886 4.068 -0.182 RESID 174 (A): C 177.672 177.672 178.855 -1.183 RESID 174 (A): CA 56.380 56.380 55.245 1.135 RESID 174 (A): CB 20.197 20.197 18.326 1.871 RESID 174 (A): H 8.197 8.197 8.193 0.004 RESID 175 (S): N 108.010 108.010 113.120 -5.110 RESID 175 (S): C 174.965 174.965 175.742 -0.777 RESID 175 (S): CA 61.762 61.762 60.360 1.402 RESID 175 (S): CB 64.079 64.079 63.488 0.591 RESID 175 (S): H 7.974 7.974 7.724 0.250 RESID 176 (R): N 119.407 119.407 120.420 -1.013 RESID 176 (R): HA 4.356 4.356 4.278 0.078 RESID 176 (R): C 176.356 176.356 176.988 -0.632 RESID 176 (R): CA 57.232 57.232 57.243 -0.011 RESID 176 (R): CB 31.991 31.991 31.068 0.923 RESID 176 (R): H 7.106 7.106 7.399 -0.293 RESID 177 (V): N 123.370 123.370 121.771 1.599 RESID 177 (V): HA 3.813 3.813 3.886 -0.073 RESID 177 (V): C 176.045 176.045 175.864 0.181 RESID 177 (V): CA 64.456 64.456 63.407 1.049 RESID 177 (V): CB 32.353 32.353 31.285 1.068 RESID 177 (V): H 7.164 7.164 8.058 -0.894 RESID 178 (S): N 124.502 124.502 124.716 -0.214 RESID 178 (S): HA 4.134 4.134 4.579 -0.445 RESID 178 (S): C 174.839 174.839 175.694 -0.855 RESID 178 (S): CA 61.111 61.111 57.990 3.121 RESID 178 (S): CB 63.956 63.956 64.142 -0.186 RESID 178 (S): H 8.614 8.614 8.253 0.361 RESID 179 (G): N 113.033 113.033 109.555 3.478 RESID 179 (G): C 174.218 174.218 174.264 -0.046 RESID 179 (G): CA 45.624 45.624 45.545 0.079 RESID 179 (G): H 8.641 8.641 8.635 0.006 RESID 180 (V): N 120.308 120.308 123.517 -3.209 RESID 180 (V): C 177.308 177.308 176.209 1.099 RESID 180 (V): CA 65.359 65.359 62.233 3.127 RESID 180 (V): CB 33.044 33.044 32.933 0.111 RESID 180 (V): H 7.420 7.420 7.549 -0.129 RESID 181 (K): N 128.378 128.378 126.630 1.748 RESID 181 (K): HA 4.248 4.248 4.339 -0.091 RESID 181 (K): CA 58.138 58.138 57.569 0.569 RESID 181 (K): CB 35.204 35.204 33.117 2.087 RESID 181 (K): H 9.219 9.219 8.192 1.027 RESID 182 (R): N 116.903 116.903 118.575 -1.672 RESID 182 (R): C 172.453 172.453 173.909 -1.456 RESID 182 (R): CA 56.369 56.369 55.197 1.172 RESID 182 (R): CB 34.045 34.045 35.321 -1.276 RESID 182 (R): H 7.368 7.368 8.182 -0.814 RESID 183 (V): N 124.241 124.241 121.266 2.975 RESID 183 (V): HA 4.788 4.788 4.735 0.053 RESID 183 (V): C 174.415 174.415 174.164 0.251 RESID 183 (V): CA 61.776 61.776 60.565 1.211 RESID 183 (V): CB 35.232 35.232 35.362 -0.130 RESID 183 (V): H 8.585 8.585 8.481 0.104 RESID 184 (T): N 127.394 127.394 124.354 3.040 RESID 184 (T): C 173.659 173.659 172.824 0.835 RESID 184 (T): CA 62.080 62.080 61.631 0.449 RESID 184 (T): CB 70.757 70.757 69.376 1.381 RESID 184 (T): H 9.265 9.265 8.906 0.359 RESID 185 (T): N 116.034 116.034 118.318 -2.284 RESID 185 (T): HA 4.295 4.295 4.272 0.023 RESID 185 (T): C 172.793 172.793 173.167 -0.374 RESID 185 (T): CA 60.672 60.672 60.252 0.420 RESID 185 (T): CB 70.517 70.517 69.290 1.227 RESID 185 (T): H 8.778 8.778 8.383 0.395 RESID 186 (A): N 128.899 128.899 129.606 -0.707 RESID 186 (A): HA 4.511 4.511 4.413 0.098 RESID 186 (A): C 176.369 176.369 176.231 0.138 RESID 186 (A): CA 51.345 51.345 51.103 0.242 RESID 186 (A): CB 18.315 18.315 18.952 -0.637 RESID 186 (A): H 8.417 8.417 8.150 0.267 RESID 187 (F): N 119.217 119.217 124.935 -5.718 RESID 187 (F): HA 4.752 4.752 4.331 0.421 RESID 187 (F): C 175.942 175.942 175.327 0.615 RESID 187 (F): CA 58.675 58.675 57.352 1.323 RESID 187 (F): CB 41.500 41.500 38.567 2.933 RESID 187 (F): H 8.001 8.001 7.774 0.227 RESID 188 (T): N 118.642 118.642 118.075 0.567 RESID 188 (T): HA 4.321 4.321 4.411 -0.090 RESID 188 (T): C 172.658 172.658 172.954 -0.296 RESID 188 (T): CA 62.719 62.719 60.714 2.005 RESID 188 (T): CB 71.311 71.311 70.725 0.585 RESID 188 (T): H 8.827 8.827 7.875 0.952 RESID 189 (F): N 123.641 123.641 125.147 -1.506 RESID 189 (F): HA 5.586 5.586 5.696 -0.110 RESID 189 (F): C 177.333 177.333 176.436 0.897 RESID 189 (F): CA 57.927 57.927 55.347 2.580 RESID 189 (F): CB 40.986 40.986 40.431 0.555 RESID 189 (F): H 8.584 8.584 8.620 -0.036 RESID 190 (I): N 123.187 123.187 126.292 -3.105 RESID 190 (I): HA 4.072 4.072 4.188 -0.116 RESID 190 (I): C 175.978 175.978 176.246 -0.268 RESID 190 (I): CA 61.931 61.931 61.261 0.670 RESID 190 (I): CB 40.896 40.896 38.057 2.839 RESID 190 (I): H 8.158 8.158 9.020 -0.862 RESID 191 (K): N 126.625 126.625 125.574 1.051 RESID 191 (K): HA 4.395 4.395 3.970 0.425 RESID 191 (K): C 176.830 176.830 176.346 0.484 RESID 191 (K): CA 57.262 57.262 57.480 -0.218 RESID 191 (K): CB 34.168 34.168 30.116 4.052 RESID 191 (K): H 8.556 8.556 8.627 -0.071 RESID 192 (G): N 110.452 110.452 106.184 4.268 RESID 192 (G): C 174.485 174.485 175.793 -1.308 RESID 192 (G): CA 46.216 46.216 45.509 0.707 RESID 192 (G): H 8.496 8.496 8.411 0.085 RESID 193 (G): N 109.018 109.018 108.146 0.872 RESID 193 (G): C 174.313 174.313 173.581 0.732 RESID 193 (G): CA 46.237 46.237 45.661 0.576 RESID 193 (G): H 8.408 8.408 8.867 -0.459 RESID 194 (L): N 121.462 121.462 122.847 -1.385 RESID 194 (L): HA 4.305 4.305 4.506 -0.201 RESID 194 (L): C 177.477 177.477 175.082 2.395 RESID 194 (L): CA 56.150 56.150 55.219 0.930 RESID 194 (L): CB 43.316 43.316 43.835 -0.519 RESID 194 (L): H 8.191 8.191 7.963 0.228 RESID 195 (E): N 121.232 121.232 126.197 -4.965 RESID 195 (E): HA 4.178 4.178 4.656 -0.478 RESID 195 (E): C 176.233 176.233 175.026 1.207 RESID 195 (E): CA 57.534 57.534 55.702 1.832 RESID 195 (E): CB 31.060 31.060 31.195 -0.135 RESID 195 (E): H 8.495 8.495 8.514 -0.019 N HA C CA CB H RESID 22 (A): -0.399 -0.138 -0.021 1.271 1.528 -0.112 RESID 23 (A): -3.341 -0.079 -0.041 0.704 1.456 -0.382 RESID 24 (V): -4.048 -0.244 -0.444 1.914 1.712 -0.391 RESID 25 (V): 1.568 0.064 -0.593 0.004 1.755 0.456 RESID 26 (G): -2.901 ----- -0.649 1.221 ----- 0.181 RESID 27 (T): -7.627 0.040 0.794 -0.553 2.588 0.071 RESID 28 (A): -1.440 -0.308 1.879 1.042 -1.092 0.047 RESID 29 (A): -0.382 -0.116 1.830 1.503 0.245 0.375 RESID 30 (V): -2.436 -0.314 0.611 2.605 0.650 -0.260 RESID 31 (G): 0.506 ----- 0.158 1.236 ----- 0.113 RESID 32 (T): -3.439 -0.188 -0.724 1.825 0.703 -0.220 RESID 33 (K): -1.042 0.136 0.493 0.396 4.131 -0.448 RESID 34 (A): 0.919 -0.233 0.623 0.524 0.598 -0.455 RESID 35 (A): 2.356 -0.174 1.659 0.823 0.628 -0.039 RESID 36 (T): -6.646 -0.043 1.094 0.066 2.887 -0.064 RESID 37 (D): -1.032 -0.113 ----- 1.810 -0.531 0.522 RESID 38 (P): ----- -0.187 1.178 1.434 1.246 ----- RESID 39 (R): -1.670 -0.370 0.720 2.251 0.277 0.631 RESID 40 (S): 0.478 0.153 -0.577 -0.590 1.393 -0.353 RESID 41 (V): -1.502 0.025 0.209 1.506 0.815 0.420 RESID 42 (G): -2.005 ----- 0.453 0.920 ----- 0.015 RESID 43 (T): -2.440 0.124 -0.906 0.198 1.498 0.024 RESID 44 (Q): -3.454 -0.074 0.277 1.030 3.549 -0.289 RESID 45 (V): 5.452 -0.044 -0.280 0.844 1.959 0.720 RESID 46 (D): -0.824 -0.366 -1.237 2.403 -0.952 -0.022 RESID 47 (D): -1.795 -0.141 -0.418 1.744 1.398 -0.286 RESID 48 (G): -1.253 ----- 0.693 0.548 ----- 0.021 RESID 49 (T): 0.498 -0.127 -0.208 0.852 0.170 0.053 RESID 50 (L): 1.157 0.069 -0.315 0.598 -0.030 -0.099 RESID 51 (E): -2.103 -0.415 -0.298 1.524 0.133 0.204 RESID 52 (V): 0.184 0.106 1.430 0.309 1.138 -0.528 RESID 53 (R): 0.826 0.033 1.629 1.291 2.730 0.360 RESID 54 (V): -0.188 0.032 -0.193 2.189 1.468 0.651 RESID 55 (N): -1.031 0.014 0.975 1.170 1.171 -0.090 RESID 56 (S): -0.686 -0.086 0.330 0.898 0.710 0.251 RESID 57 (A): -0.445 0.058 1.534 1.500 0.812 0.003 RESID 58 (L): 0.466 -0.031 0.393 1.137 0.699 -0.166 RESID 59 (S): 0.405 -0.178 -1.415 1.137 1.084 0.044 RESID 60 (K): -2.129 -0.038 -0.305 -0.081 0.605 -0.107 RESID 61 (D): 2.354 0.041 -0.354 0.132 1.056 -0.106 RESID 62 (E): 4.744 -0.328 0.037 2.586 -0.498 0.123 RESID 63 (Q): -1.763 0.029 -0.040 1.642 1.818 -0.001 RESID 64 (I): 0.859 -0.312 1.307 2.605 0.203 -0.258 RESID 65 (K): 2.296 -0.471 1.263 2.384 0.082 0.347 RESID 66 (K): -5.046 0.176 0.490 0.079 2.097 -0.294 RESID 67 (E): -2.579 0.098 -0.953 1.436 2.203 0.194 RESID 68 (A): -3.135 0.414 -0.499 -0.103 1.194 0.450 RESID 69 (R): 2.223 -0.430 -0.908 0.986 0.919 -0.477 RESID 70 (I): 0.963 0.251 0.055 0.427 0.435 -0.115 RESID 71 (N): 2.562 0.142 -0.778 0.938 1.409 0.115 RESID 72 (V): -4.664 0.516 -0.535 -0.206 2.624 -0.218 RESID 73 (T): -0.607 -0.211 -1.251 0.637 1.870 -0.553 RESID 74 (A): 0.027 0.762 0.858 0.076 2.326 0.781 RESID 75 (Y): -2.874 -0.178 0.402 2.108 0.643 0.176 RESID 76 (Q): 8.015 -0.230 1.456 -0.814 0.067 1.265 RESID 77 (G): -0.573 ----- 0.346 1.706 ----- 0.701 RESID 78 (K): 0.250 -0.182 1.322 2.115 -1.790 0.608 RESID 79 (V): 2.741 -0.553 -0.325 3.256 0.008 0.334 RESID 80 (L): 2.742 -0.686 0.171 1.765 -1.113 0.286 RESID 81 (L): -0.823 -0.573 -0.923 0.521 -1.081 -0.904 RESID 82 (V): -2.523 -1.499 -1.455 -0.055 0.448 -0.439 RESID 83 (G): -3.319 ----- 3.054 -1.695 ----- 1.149 RESID 84 (Q): 5.675 ----- 0.435 3.022 0.267 0.110 RESID 85 (S): -0.100 ----- ----- 8.071 2.211 -0.079 RESID 86 (P): ----- -0.047 -0.498 0.598 1.198 ----- RESID 87 (N): -2.406 -0.110 0.365 1.479 1.677 -0.304 RESID 88 (A): 1.568 -0.120 0.954 0.853 0.258 0.765 RESID 89 (E): 1.866 0.041 1.074 1.652 0.989 0.025 RESID 90 (L): -0.743 -0.090 -0.577 1.099 -0.123 0.309 RESID 91 (S): -2.165 -0.209 -0.529 -0.252 1.110 -0.688 RESID 92 (A): -2.695 -0.242 1.810 1.189 0.675 -0.655 RESID 93 (R): 0.119 -0.279 -0.287 1.462 1.262 -0.395 RESID 94 (A): -0.305 -0.246 -0.777 0.779 1.119 -0.116 RESID 95 (K): -2.407 -0.265 -1.394 1.557 0.905 -0.205 RESID 96 (Q): 0.786 -0.157 0.570 1.562 0.686 -0.123 RESID 97 (I): -0.017 ----- 3.116 2.912 1.385 0.437 RESID 98 (A): 0.166 -0.158 -1.538 1.669 1.271 0.443 RESID 99 (M): -2.550 -0.642 -0.614 2.132 0.240 ----- RESID 100 (G): -4.743 ----- 0.452 0.574 ----- -0.301 RESID 101 (V): 0.353 -0.387 1.430 1.480 -0.364 -0.905 RESID 102 (D): 1.740 -0.414 -1.045 2.851 0.310 0.065 RESID 103 (G): 4.369 ----- -0.520 0.299 ----- 0.103 RESID 104 (A): -1.746 0.147 -1.657 -0.066 0.026 0.395 RESID 105 (N): 0.202 0.150 1.173 0.642 0.816 0.660 RESID 106 (E): 3.040 0.483 0.393 1.567 2.836 -0.206 RESID 107 (V): 1.337 ----- -0.596 1.197 2.742 0.280 RESID 108 (Y): 1.822 ----- 0.370 -0.124 0.278 0.380 RESID 109 (N): -1.441 -0.413 0.398 0.436 -1.386 -0.054 RESID 110 (E): -1.758 ----- -0.124 -0.126 -2.140 -0.531 RESID 111 (I): -3.534 -1.405 0.462 5.225 -0.834 -1.306 RESID 112 (R): 0.433 ----- 0.277 -2.607 2.689 -0.280 RESID 113 (Q): 0.578 0.507 1.292 0.938 -1.153 0.717 RESID 114 (G): 2.013 ----- -2.521 0.703 ----- -0.225 RESID 115 (Q): -5.540 -0.201 ----- 0.228 0.098 -0.625 RESID 116 (P): ----- ----- -0.215 1.563 1.522 ----- RESID 117 (I): -2.532 0.305 -1.074 -0.266 1.180 -1.197 RESID 118 (G): 2.922 ----- 0.002 0.320 ----- 0.505 RESID 119 (L): -2.270 -0.021 1.675 1.011 1.387 -0.031 RESID 120 (G): 2.825 ----- 1.124 1.335 ----- 0.476 RESID 121 (E): 1.763 0.004 0.091 2.146 1.838 -0.436 RESID 122 (A): -0.983 0.144 1.116 0.818 0.683 0.289 RESID 123 (S): 1.415 0.074 0.879 1.488 0.482 0.435 RESID 124 (N): 1.670 -0.176 -0.244 1.568 0.922 -0.137 RESID 125 (D): 0.244 0.062 0.021 1.010 0.156 -0.537 RESID 126 (T): -0.141 -0.194 0.594 0.417 1.078 0.338 RESID 127 (W): 0.305 0.040 0.606 1.179 0.686 0.172 RESID 128 (I): 1.532 0.327 -0.113 1.399 0.782 0.023 RESID 129 (T): 2.040 -0.499 -0.801 0.587 0.861 0.300 RESID 130 (T): -0.679 -0.291 0.334 1.444 0.994 -0.014 RESID 131 (K): 2.156 -0.194 0.706 0.414 0.991 0.090 RESID 132 (V): 3.734 -0.378 0.609 2.458 1.199 1.043 RESID 133 (R): -2.379 -0.218 0.580 1.973 1.487 0.601 RESID 134 (S): -3.641 0.089 -0.059 0.660 0.978 -0.242 RESID 135 (Q): 0.146 0.030 0.886 0.358 0.918 0.005 RESID 136 (L): -1.839 ----- -0.537 0.536 0.204 0.008 RESID 137 (L): 1.356 0.093 0.408 1.468 1.659 -0.416 RESID 138 (T): -2.237 0.227 -0.671 -0.786 1.345 -0.012 RESID 139 (S): -2.412 0.091 0.593 -0.226 1.429 -0.300 RESID 140 (D): -0.093 0.146 -0.476 -0.096 0.314 -0.207 RESID 141 (L): 1.367 -0.075 -0.086 1.563 2.558 0.426 RESID 142 (V): -7.390 0.430 0.340 0.008 2.588 -0.335 RESID 143 (K): -2.104 ----- -0.216 2.477 -1.078 0.317 RESID 144 (S): -3.280 ----- -0.381 0.079 0.849 -0.457 RESID 145 (S): -0.355 -0.091 0.105 1.982 1.960 -0.321 RESID 146 (N): 0.772 0.130 -0.550 0.442 -0.480 0.673 RESID 147 (V): -0.387 0.294 0.555 1.923 0.788 0.179 RESID 148 (K): 0.375 0.024 0.323 1.697 2.399 0.008 RESID 149 (V): -1.194 -0.438 0.281 1.585 2.131 -0.118 RESID 150 (T): -1.884 -0.235 -1.664 1.428 0.078 -0.554 RESID 151 (T): -1.421 0.744 0.719 0.642 0.078 -1.007 RESID 152 (E): 3.007 ----- ----- 1.151 0.978 0.141 RESID 153 (N): ----- -0.021 1.157 -1.333 1.117 ----- RESID 154 (G): -7.680 ----- -2.043 1.409 ----- 0.915 RESID 155 (E): 2.225 ----- -1.215 0.980 -1.899 0.143 RESID 156 (V): 1.914 -0.221 -0.586 0.960 1.027 -0.328 RESID 157 (F): -0.601 ----- 1.661 0.150 -0.036 0.250 RESID 158 (L): -6.774 ----- -0.685 -0.492 0.066 -1.101 RESID 159 (M): -3.322 -0.526 -0.157 0.217 1.842 ----- RESID 160 (G): -0.681 ----- -1.136 1.389 ----- 0.315 RESID 161 (L): 2.690 0.902 -0.358 0.961 1.325 -0.393 RESID 162 (V): -3.153 0.220 1.104 -0.273 2.522 -0.788 RESID 163 (T): -1.028 0.091 0.350 0.834 1.530 -1.042 RESID 164 (E): -0.231 -0.296 0.019 0.804 1.758 -0.001 RESID 165 (R): -1.395 0.017 0.578 0.652 1.316 0.311 RESID 166 (E): 1.330 -0.230 -1.101 0.288 2.416 -0.184 RESID 167 (A): -1.953 -0.893 0.328 0.429 2.565 -0.287 RESID 168 (K): -1.913 0.017 -0.086 1.419 1.368 -0.813 RESID 169 (A): -0.699 0.098 0.728 0.792 1.647 -0.153 RESID 170 (A): -2.789 -0.068 -0.721 0.986 0.580 0.711 RESID 171 (A): -2.965 -0.277 -0.305 0.895 1.041 -0.565 RESID 172 (D): -0.488 -0.144 0.892 1.238 1.367 0.228 RESID 173 (I): 0.544 -0.268 1.039 3.900 3.063 0.228 RESID 174 (A): -2.309 -0.182 -1.183 1.135 1.871 0.004 RESID 175 (S): -5.110 ----- -0.777 1.402 0.591 0.250 RESID 176 (R): -1.013 0.078 -0.632 -0.011 0.923 -0.293 RESID 177 (V): 1.599 -0.073 0.181 1.049 1.068 -0.894 RESID 178 (S): -0.214 -0.445 -0.855 3.121 -0.186 0.361 RESID 179 (G): 3.478 ----- -0.046 0.079 ----- 0.006 RESID 180 (V): -3.209 ----- 1.099 3.127 0.111 -0.129 RESID 181 (K): 1.748 -0.091 ----- 0.569 2.087 1.027 RESID 182 (R): -1.672 ----- -1.456 1.172 -1.276 -0.814 RESID 183 (V): 2.975 0.053 0.251 1.211 -0.130 0.104 RESID 184 (T): 3.040 ----- 0.835 0.449 1.381 0.359 RESID 185 (T): -2.284 0.023 -0.374 0.420 1.227 0.395 RESID 186 (A): -0.707 0.098 0.138 0.242 -0.637 0.267 RESID 187 (F): -5.718 0.421 0.615 1.323 2.933 0.227 RESID 188 (T): 0.567 -0.090 -0.296 2.005 0.585 0.952 RESID 189 (F): -1.506 -0.110 0.897 2.580 0.555 -0.036 RESID 190 (I): -3.105 -0.116 -0.268 0.670 2.839 -0.862 RESID 191 (K): 1.051 0.425 0.484 -0.218 4.052 -0.071 RESID 192 (G): 4.268 ----- -1.308 0.707 ----- 0.085 RESID 193 (G): 0.872 ----- 0.732 0.576 ----- -0.459 RESID 194 (L): -1.385 -0.201 2.395 0.930 -0.519 0.228 RESID 195 (E): -4.965 -0.478 1.207 1.832 -0.135 -0.019 DATA CS_STAT_INFO N RMS: 2.635 ppm Count: 171 Average Difference: 0.562 +/- 2.582 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 172 Average Difference: 0.052 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 0.932 ppm Count: 170 Average Difference: -0.129 +/- 0.926 ppm DATA CS_STAT_INFO CA RMS: 1.549 ppm Count: 175 Average Difference: -1.066 +/- 1.127 ppm DATA CS_STAT_INFO CB RMS: 1.468 ppm Count: 159 Average Difference: -0.954 +/- 1.120 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 169 Average Difference: 0.004 +/- 0.465 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 21 (A): N 127.789 127.789 129.086 -1.297 RESID 21 (A): HA 4.324 4.324 4.777 -0.453 RESID 21 (A): C 177.168 177.168 176.909 0.259 RESID 21 (A): CA 53.291 53.291 51.632 1.659 RESID 21 (A): CB 20.155 20.155 18.743 1.412 RESID 21 (A): H 8.335 8.335 8.522 -0.187 RESID 22 (A): N 123.346 123.346 126.634 -3.288 RESID 22 (A): HA 4.288 4.288 4.583 -0.295 RESID 22 (A): C 177.313 177.313 176.478 0.835 RESID 22 (A): CA 53.111 53.111 51.971 1.140 RESID 22 (A): CB 20.474 20.474 19.246 1.228 RESID 22 (A): H 8.067 8.067 8.491 -0.424 RESID 23 (A): N 123.325 123.325 125.988 -2.663 RESID 23 (A): HA 4.290 4.290 4.736 -0.446 RESID 23 (A): C 177.255 177.255 176.680 0.575 RESID 23 (A): CA 53.157 53.157 51.871 1.286 RESID 23 (A): CB 20.565 20.565 19.933 0.632 RESID 23 (A): H 8.222 8.222 8.551 -0.329 RESID 24 (V): N 119.719 119.719 122.598 -2.879 RESID 24 (V): HA 3.979 3.979 4.313 -0.334 RESID 24 (V): C 175.486 175.486 176.711 -1.225 RESID 24 (V): CA 63.610 63.610 62.781 0.829 RESID 24 (V): CB 33.682 33.682 32.127 1.554 RESID 24 (V): H 8.024 8.024 8.531 -0.507 RESID 25 (V): N 124.681 124.681 122.325 2.356 RESID 25 (V): HA 4.105 4.105 4.377 -0.272 RESID 25 (V): C 176.474 176.474 175.925 0.549 RESID 25 (V): CA 62.955 62.955 61.846 1.109 RESID 25 (V): CB 33.800 33.800 32.296 1.504 RESID 25 (V): H 8.163 8.163 7.790 0.373 RESID 26 (G): N 114.084 114.084 115.569 -1.485 RESID 26 (G): C 173.504 173.504 174.346 -0.842 RESID 26 (G): CA 45.708 45.708 45.386 0.322 RESID 26 (G): H 8.708 8.708 8.743 -0.035 RESID 27 (T): N 112.911 112.911 116.176 -3.265 RESID 27 (T): HA 4.278 4.278 4.541 -0.263 RESID 27 (T): C 174.608 174.608 173.502 1.106 RESID 27 (T): CA 62.387 62.387 61.770 0.617 RESID 27 (T): CB 71.565 71.565 70.043 1.522 RESID 27 (T): H 8.144 8.144 7.884 0.260 RESID 28 (A): N 126.827 126.827 124.993 1.834 RESID 28 (A): HA 4.361 4.361 4.640 -0.279 RESID 28 (A): C 177.378 177.378 176.308 1.070 RESID 28 (A): CA 53.301 53.301 51.442 1.859 RESID 28 (A): CB 20.067 20.067 20.259 -0.193 RESID 28 (A): H 8.565 8.565 8.138 0.427 RESID 29 (A): N 124.929 124.929 122.424 2.505 RESID 29 (A): HA 4.358 4.358 4.652 -0.294 RESID 29 (A): C 177.686 177.686 177.137 0.549 RESID 29 (A): CA 53.347 53.347 51.594 1.753 RESID 29 (A): CB 20.121 20.121 19.456 0.665 RESID 29 (A): H 8.561 8.561 8.488 0.073 RESID 30 (V): N 119.449 119.449 120.124 -0.675 RESID 30 (V): HA 4.031 4.031 4.232 -0.201 RESID 30 (V): C 176.732 176.732 176.305 0.427 RESID 30 (V): CA 63.739 63.739 62.527 1.212 RESID 30 (V): CB 33.525 33.525 31.805 1.720 RESID 30 (V): H 8.199 8.199 8.583 -0.384 RESID 31 (G): N 113.570 113.570 109.741 3.829 RESID 31 (G): C 173.927 173.927 173.559 0.368 RESID 31 (G): CA 45.737 45.737 44.507 1.230 RESID 31 (G): H 8.408 8.408 8.059 0.349 RESID 32 (T): N 115.558 115.558 116.707 -1.149 RESID 32 (T): HA 4.390 4.390 4.386 0.004 RESID 32 (T): C 174.286 174.286 175.059 -0.773 RESID 32 (T): CA 62.866 62.866 62.866 0.000 RESID 32 (T): CB 71.394 71.394 69.792 1.602 RESID 32 (T): H 8.159 8.159 8.024 0.135 RESID 33 (K): N 125.475 125.475 125.688 -0.213 RESID 33 (K): HA 4.385 4.385 4.381 0.004 RESID 33 (K): C 176.047 176.047 175.187 0.860 RESID 33 (K): CA 57.307 57.307 56.229 1.078 RESID 33 (K): CB 34.152 34.152 33.218 0.934 RESID 33 (K): H 8.566 8.566 8.519 0.047 RESID 34 (A): N 125.792 125.792 122.139 3.653 RESID 34 (A): HA 4.292 4.292 4.655 -0.363 RESID 34 (A): C 177.258 177.258 177.894 -0.636 RESID 34 (A): CA 53.174 53.174 51.354 1.820 RESID 34 (A): CB 20.591 20.591 19.924 0.667 RESID 34 (A): H 8.192 8.192 7.573 0.619 RESID 35 (A): N 123.435 123.435 127.326 -3.891 RESID 35 (A): HA 4.361 4.361 4.163 0.198 RESID 35 (A): C 177.752 177.752 176.932 0.820 RESID 35 (A): CA 53.530 53.530 53.269 0.261 RESID 35 (A): CB 20.117 20.117 18.863 1.254 RESID 35 (A): H 8.331 8.331 8.828 -0.497 RESID 36 (T): N 113.087 113.087 113.589 -0.502 RESID 36 (T): HA 4.276 4.276 4.227 0.049 RESID 36 (T): C 174.021 174.021 172.915 1.106 RESID 36 (T): CA 62.599 62.599 62.553 0.046 RESID 36 (T): CB 70.801 70.801 67.961 2.840 RESID 36 (T): H 8.011 8.011 7.998 0.013 RESID 37 (D): N 124.568 124.568 120.935 3.633 RESID 37 (D): HA 4.897 4.897 4.881 0.016 RESID 37 (D): CA 52.826 52.826 51.398 1.429 RESID 37 (D): CB 42.509 42.509 41.433 1.076 RESID 37 (D): H 8.385 8.385 7.898 0.487 RESID 38 (P): HA 4.406 4.406 4.266 0.140 RESID 38 (P): C 177.563 177.563 176.866 0.697 RESID 38 (P): CA 64.966 64.966 63.453 1.512 RESID 38 (P): CB 33.137 33.137 32.143 0.994 RESID 39 (R): N 118.650 118.650 116.966 1.684 RESID 39 (R): HA 4.253 4.253 4.056 0.197 RESID 39 (R): C 177.031 177.031 175.603 1.428 RESID 39 (R): CA 57.624 57.624 56.358 1.266 RESID 39 (R): CB 31.158 31.158 28.113 3.045 RESID 39 (R): H 8.447 8.447 8.363 0.084 RESID 40 (S): N 115.525 115.525 113.155 2.370 RESID 40 (S): HA 4.449 4.449 4.284 0.165 RESID 40 (S): C 174.646 174.646 174.862 -0.216 RESID 40 (S): CA 59.384 59.384 59.347 0.037 RESID 40 (S): CB 64.705 64.705 63.520 1.185 RESID 40 (S): H 8.069 8.069 8.067 0.002 RESID 41 (V): N 121.035 121.035 122.693 -1.658 RESID 41 (V): HA 4.135 4.135 4.195 -0.060 RESID 41 (V): C 176.664 176.664 175.505 1.159 RESID 41 (V): CA 63.497 63.497 61.726 1.771 RESID 41 (V): CB 33.529 33.529 30.353 3.176 RESID 41 (V): H 7.945 7.945 7.746 0.199 RESID 42 (G): N 111.918 111.918 115.793 -3.875 RESID 42 (G): C 174.263 174.263 174.127 0.136 RESID 42 (G): CA 46.257 46.257 45.739 0.518 RESID 42 (G): H 8.417 8.417 8.748 -0.331 RESID 43 (T): N 114.612 114.612 118.256 -3.644 RESID 43 (T): HA 4.276 4.276 4.536 -0.260 RESID 43 (T): C 174.296 174.296 173.708 0.588 RESID 43 (T): CA 62.747 62.747 61.854 0.893 RESID 43 (T): CB 70.787 70.787 68.235 2.552 RESID 43 (T): H 8.022 8.022 8.157 -0.135 RESID 44 (Q): N 123.904 123.904 125.513 -1.609 RESID 44 (Q): HA 4.363 4.363 4.520 -0.157 RESID 44 (Q): C 175.572 175.572 174.295 1.277 RESID 44 (Q): CA 56.331 56.331 55.044 1.287 RESID 44 (Q): CB 30.324 30.324 29.987 0.337 RESID 44 (Q): H 8.449 8.449 8.542 -0.093 RESID 45 (V): N 123.584 123.584 119.219 4.365 RESID 45 (V): HA 4.157 4.157 4.330 -0.173 RESID 45 (V): C 175.015 175.015 175.419 -0.404 RESID 45 (V): CA 62.374 62.374 61.771 0.603 RESID 45 (V): CB 34.335 34.335 32.818 1.517 RESID 45 (V): H 8.436 8.436 8.257 0.179 RESID 46 (D): N 125.417 125.417 123.365 2.052 RESID 46 (D): HA 4.472 4.472 4.801 -0.329 RESID 46 (D): C 175.617 175.617 175.992 -0.375 RESID 46 (D): CA 55.283 55.283 53.561 1.722 RESID 46 (D): CB 42.855 42.855 44.196 -1.341 RESID 46 (D): H 8.319 8.319 8.106 0.213 RESID 47 (D): N 122.000 122.000 125.272 -3.272 RESID 47 (D): HA 4.237 4.237 4.441 -0.204 RESID 47 (D): C 177.746 177.746 178.178 -0.432 RESID 47 (D): CA 58.855 58.855 56.848 2.007 RESID 47 (D): CB 41.971 41.971 40.652 1.319 RESID 47 (D): H 8.461 8.461 8.624 -0.163 RESID 48 (G): N 106.617 106.617 107.636 -1.019 RESID 48 (G): C 176.805 176.805 176.486 0.319 RESID 48 (G): CA 48.034 48.034 47.048 0.986 RESID 48 (G): H 8.474 8.474 8.114 0.360 RESID 49 (T): N 119.992 119.992 119.495 0.497 RESID 49 (T): HA 3.901 3.901 4.112 -0.211 RESID 49 (T): C 176.215 176.215 176.384 -0.169 RESID 49 (T): CA 67.179 67.179 66.266 0.913 RESID 49 (T): CB 68.770 68.770 68.486 0.284 RESID 49 (T): H 7.923 7.923 8.674 -0.751 RESID 50 (L): N 123.588 123.588 123.129 0.459 RESID 50 (L): HA 3.935 3.935 4.089 -0.154 RESID 50 (L): C 178.218 178.218 178.707 -0.489 RESID 50 (L): CA 59.300 59.300 57.764 1.536 RESID 50 (L): CB 41.767 41.767 41.337 0.430 RESID 50 (L): H 8.344 8.344 8.047 0.297 RESID 51 (E): N 117.872 117.872 119.831 -1.959 RESID 51 (E): HA 3.559 3.559 3.973 -0.414 RESID 51 (E): C 178.893 178.893 179.464 -0.571 RESID 51 (E): CA 61.399 61.399 59.991 1.408 RESID 51 (E): CB 29.881 29.881 29.691 0.190 RESID 51 (E): H 8.308 8.308 8.201 0.107 RESID 52 (V): N 119.174 119.174 119.189 -0.015 RESID 52 (V): HA 3.750 3.750 3.656 0.094 RESID 52 (V): C 179.479 179.479 178.012 1.467 RESID 52 (V): CA 67.576 67.576 66.609 0.966 RESID 52 (V): CB 32.675 32.675 31.514 1.161 RESID 52 (V): H 7.759 7.759 8.293 -0.534 RESID 53 (R): N 121.213 121.213 121.053 0.160 RESID 53 (R): HA 4.084 4.084 4.005 0.079 RESID 53 (R): C 180.414 180.414 178.482 1.932 RESID 53 (R): CA 60.850 60.850 59.930 0.920 RESID 53 (R): CB 32.440 32.440 30.235 2.205 RESID 53 (R): H 8.619 8.619 8.298 0.321 RESID 54 (V): N 120.336 120.336 116.332 4.004 RESID 54 (V): HA 3.720 3.720 3.759 -0.039 RESID 54 (V): C 177.448 177.448 177.608 -0.160 RESID 54 (V): CA 67.747 67.747 64.917 2.830 RESID 54 (V): CB 32.504 32.504 30.780 1.724 RESID 54 (V): H 8.789 8.789 8.144 0.645 RESID 55 (N): N 118.616 118.616 119.719 -1.103 RESID 55 (N): HA 4.343 4.343 4.354 -0.011 RESID 55 (N): C 178.677 178.677 177.669 1.008 RESID 55 (N): CA 58.322 58.322 57.066 1.256 RESID 55 (N): CB 39.679 39.679 38.386 1.293 RESID 55 (N): H 8.691 8.691 8.414 0.277 RESID 56 (S): N 115.419 115.419 116.688 -1.269 RESID 56 (S): HA 4.159 4.159 4.161 -0.002 RESID 56 (S): C 176.564 176.564 176.403 0.161 RESID 56 (S): CA 62.591 62.591 62.091 0.500 RESID 56 (S): CB 63.682 63.682 62.981 0.701 RESID 56 (S): H 8.744 8.744 8.478 0.266 RESID 57 (A): N 124.318 124.318 124.041 0.277 RESID 57 (A): HA 4.107 4.107 4.158 -0.051 RESID 57 (A): C 180.741 180.741 179.354 1.387 RESID 57 (A): CA 56.307 56.307 54.667 1.640 RESID 57 (A): CB 19.296 19.296 18.429 0.867 RESID 57 (A): H 7.638 7.638 7.619 0.019 RESID 58 (L): N 118.543 118.543 118.688 -0.145 RESID 58 (L): HA 3.974 3.974 3.987 -0.013 RESID 58 (L): C 178.656 178.656 178.016 0.640 RESID 58 (L): CA 59.108 59.108 58.133 0.975 RESID 58 (L): CB 42.838 42.838 42.291 0.547 RESID 58 (L): H 8.392 8.392 8.320 0.072 RESID 59 (S): N 110.851 110.851 110.260 0.591 RESID 59 (S): HA 4.122 4.122 4.309 -0.187 RESID 59 (S): C 174.223 174.223 175.670 -1.447 RESID 59 (S): CA 61.658 61.658 60.313 1.345 RESID 59 (S): CB 64.420 64.420 63.254 1.166 RESID 59 (S): H 7.832 7.832 8.054 -0.222 RESID 60 (K): N 118.073 118.073 120.520 -2.447 RESID 60 (K): HA 4.157 4.157 4.193 -0.036 RESID 60 (K): C 176.340 176.340 176.843 -0.503 RESID 60 (K): CA 57.565 57.565 57.734 -0.169 RESID 60 (K): CB 33.415 33.415 32.738 0.677 RESID 60 (K): H 7.073 7.073 7.342 -0.269 RESID 61 (D): N 121.471 121.471 119.022 2.449 RESID 61 (D): HA 4.697 4.697 4.624 0.073 RESID 61 (D): C 174.671 174.671 175.851 -1.180 RESID 61 (D): CA 54.534 54.534 55.104 -0.570 RESID 61 (D): CB 43.767 43.767 42.432 1.335 RESID 61 (D): H 7.517 7.517 7.818 -0.301 RESID 62 (E): N 125.751 125.751 122.303 3.448 RESID 62 (E): HA 3.910 3.910 4.205 -0.295 RESID 62 (E): C 178.138 178.138 177.950 0.188 RESID 62 (E): CA 60.448 60.448 58.447 2.002 RESID 62 (E): CB 30.782 30.782 30.870 -0.088 RESID 62 (E): H 8.682 8.682 8.602 0.080 RESID 63 (Q): N 117.838 117.838 119.248 -1.410 RESID 63 (Q): HA 4.121 4.121 4.096 0.025 RESID 63 (Q): C 178.380 178.380 178.360 0.020 RESID 63 (Q): CA 60.271 60.271 58.593 1.678 RESID 63 (Q): CB 29.815 29.815 28.116 1.698 RESID 63 (Q): H 8.064 8.064 7.927 0.137 RESID 64 (I): N 121.112 121.112 119.838 1.274 RESID 64 (I): HA 3.428 3.428 3.793 -0.365 RESID 64 (I): C 177.601 177.601 176.183 1.418 RESID 64 (I): CA 67.211 67.211 64.452 2.759 RESID 64 (I): CB 38.348 38.348 38.245 0.103 RESID 64 (I): H 8.421 8.421 8.541 -0.120 RESID 65 (K): N 116.289 116.289 114.352 1.937 RESID 65 (K): HA 4.088 4.088 4.638 -0.550 RESID 65 (K): C 178.269 178.269 177.068 1.201 RESID 65 (K): CA 59.040 59.040 56.282 2.758 RESID 65 (K): CB 33.345 33.345 33.006 0.339 RESID 65 (K): H 8.016 8.016 7.678 0.338 RESID 66 (K): N 115.520 115.520 121.891 -6.371 RESID 66 (K): HA 4.324 4.324 4.178 0.146 RESID 66 (K): C 178.543 178.543 177.267 1.276 RESID 66 (K): CA 59.184 59.184 59.239 -0.055 RESID 66 (K): CB 35.252 35.252 33.270 1.982 RESID 66 (K): H 7.764 7.764 8.248 -0.484 RESID 67 (E): N 115.048 115.048 117.020 -1.972 RESID 67 (E): HA 4.459 4.459 4.373 0.086 RESID 67 (E): C 175.334 175.334 175.165 0.169 RESID 67 (E): CA 58.002 58.002 56.017 1.985 RESID 67 (E): CB 33.301 33.301 31.035 2.265 RESID 67 (E): H 8.331 8.331 8.164 0.167 RESID 68 (A): N 119.016 119.016 122.137 -3.121 RESID 68 (A): HA 5.003 5.003 4.618 0.385 RESID 68 (A): C 174.999 174.999 175.667 -0.668 RESID 68 (A): CA 50.847 50.847 50.837 0.010 RESID 68 (A): CB 23.074 23.074 21.795 1.279 RESID 68 (A): H 7.870 7.870 7.184 0.686 RESID 69 (R): N 122.196 122.196 122.236 -0.040 RESID 69 (R): HA 4.382 4.382 4.851 -0.469 RESID 69 (R): C 173.247 173.247 174.279 -1.032 RESID 69 (R): CA 56.591 56.591 54.697 1.894 RESID 69 (R): CB 33.540 33.540 31.825 1.715 RESID 69 (R): H 8.562 8.562 8.407 0.155 RESID 70 (I): N 125.388 125.388 124.086 1.302 RESID 70 (I): HA 4.855 4.855 4.621 0.234 RESID 70 (I): C 174.775 174.775 174.979 -0.204 RESID 70 (I): CA 60.378 60.378 59.988 0.390 RESID 70 (I): CB 41.422 41.422 40.799 0.623 RESID 70 (I): H 8.211 8.211 8.481 -0.270 RESID 71 (N): N 126.356 126.356 123.616 2.740 RESID 71 (N): HA 5.169 5.169 5.078 0.091 RESID 71 (N): C 172.962 172.962 173.495 -0.533 RESID 71 (N): CA 52.569 52.569 51.984 0.585 RESID 71 (N): CB 42.743 42.743 41.562 1.181 RESID 71 (N): H 9.211 9.211 9.068 0.143 RESID 72 (V): N 119.007 119.007 123.937 -4.930 RESID 72 (V): HA 4.887 4.887 4.328 0.559 RESID 72 (V): C 175.226 175.226 174.611 0.615 RESID 72 (V): CA 61.602 61.602 60.742 0.861 RESID 72 (V): CB 36.098 36.098 33.304 2.794 RESID 72 (V): H 8.300 8.300 8.566 -0.266 RESID 73 (T): N 123.404 123.404 124.723 -1.319 RESID 73 (T): HA 4.684 4.684 4.686 -0.002 RESID 73 (T): C 171.621 171.621 172.543 -0.922 RESID 73 (T): CA 62.043 62.043 61.266 0.777 RESID 73 (T): CB 72.668 72.668 71.033 1.635 RESID 73 (T): H 8.601 8.601 8.590 0.011 RESID 74 (A): N 129.797 129.797 130.117 -0.320 RESID 74 (A): HA 5.725 5.725 5.257 0.468 RESID 74 (A): C 176.399 176.399 175.677 0.722 RESID 74 (A): CA 50.702 50.702 50.621 0.081 RESID 74 (A): CB 24.470 24.470 22.002 2.468 RESID 74 (A): H 10.017 10.017 8.683 1.334 RESID 75 (Y): N 119.098 119.098 121.193 -2.095 RESID 75 (Y): HA 4.612 4.612 4.804 -0.192 RESID 75 (Y): C 174.901 174.901 174.764 0.137 RESID 75 (Y): CA 59.532 59.532 57.286 2.246 RESID 75 (Y): CB 41.521 41.521 41.734 -0.213 RESID 75 (Y): H 8.929 8.929 8.818 0.111 RESID 76 (Q): N 130.882 130.882 124.292 6.590 RESID 76 (Q): HA 3.727 3.727 3.923 -0.196 RESID 76 (Q): C 176.768 176.768 175.987 0.781 RESID 76 (Q): CA 57.026 57.026 56.939 0.087 RESID 76 (Q): CB 27.602 27.602 27.504 0.098 RESID 76 (Q): H 10.082 10.082 9.323 0.759 RESID 77 (G): N 106.396 106.396 103.217 3.179 RESID 77 (G): C 173.173 173.173 173.173 0.000 RESID 77 (G): CA 46.664 46.664 45.074 1.590 RESID 77 (G): H 9.218 9.218 8.264 0.954 RESID 78 (K): N 121.088 121.088 120.262 0.826 RESID 78 (K): HA 4.891 4.891 5.000 -0.109 RESID 78 (K): C 175.585 175.585 175.250 0.335 RESID 78 (K): CA 56.458 56.458 54.205 2.253 RESID 78 (K): CB 33.459 33.459 34.682 -1.223 RESID 78 (K): H 7.964 7.964 7.456 0.508 RESID 79 (V): N 122.912 122.912 120.066 2.846 RESID 79 (V): HA 4.309 4.309 4.800 -0.491 RESID 79 (V): C 172.662 172.662 174.244 -1.582 RESID 79 (V): CA 62.667 62.667 61.129 1.538 RESID 79 (V): CB 35.267 35.267 34.224 1.042 RESID 79 (V): H 8.898 8.898 9.005 -0.107 RESID 80 (L): N 131.036 131.036 128.821 2.215 RESID 80 (L): HA 4.937 4.937 5.438 -0.501 RESID 80 (L): C 174.406 174.406 174.361 0.045 RESID 80 (L): CA 54.962 54.962 53.213 1.749 RESID 80 (L): CB 45.283 45.283 44.615 0.668 RESID 80 (L): H 9.508 9.508 9.246 0.262 RESID 81 (L): N 124.583 124.583 128.118 -3.535 RESID 81 (L): HA 4.888 4.888 5.415 -0.527 RESID 81 (L): C 174.480 174.480 175.461 -0.981 RESID 81 (L): CA 53.850 53.850 53.662 0.188 RESID 81 (L): CB 44.127 44.127 44.471 -0.344 RESID 81 (L): H 8.364 8.364 9.362 -0.998 RESID 82 (V): N 113.407 113.407 116.323 -2.916 RESID 82 (V): HA 4.131 4.131 5.638 -1.507 RESID 82 (V): C 173.952 173.952 175.435 -1.483 RESID 82 (V): CA 58.973 58.973 58.887 0.086 RESID 82 (V): CB 35.546 35.546 35.441 0.105 RESID 82 (V): H 8.180 8.180 8.586 -0.406 RESID 83 (G): N 107.677 107.677 109.630 -1.953 RESID 83 (G): C 174.886 174.886 171.604 3.282 RESID 83 (G): CA 44.504 44.504 46.223 -1.719 RESID 83 (G): H 9.662 9.662 8.204 1.458 RESID 84 (Q): N 123.584 123.584 119.819 3.765 RESID 84 (Q): C 174.350 174.350 174.260 0.090 RESID 84 (Q): CA 56.850 56.850 54.927 1.923 RESID 84 (Q): CB 33.853 33.853 33.135 0.719 RESID 84 (Q): H 9.057 9.057 8.414 0.643 RESID 85 (S): N 114.430 114.430 119.094 -4.664 RESID 85 (S): CA 62.782 62.782 55.157 7.625 RESID 85 (S): CB 67.222 67.222 65.145 2.077 RESID 85 (S): H 8.366 8.366 8.436 -0.070 RESID 86 (P): HA 4.354 4.354 4.360 -0.006 RESID 86 (P): C 175.810 175.810 175.906 -0.096 RESID 86 (P): CA 65.003 65.003 64.126 0.877 RESID 86 (P): CB 33.354 33.354 32.239 1.115 RESID 87 (N): N 112.562 112.562 116.423 -3.861 RESID 87 (N): HA 4.898 4.898 4.825 0.073 RESID 87 (N): C 175.699 175.699 175.278 0.421 RESID 87 (N): CA 53.244 53.244 51.654 1.590 RESID 87 (N): CB 42.290 42.290 40.018 2.272 RESID 87 (N): H 7.400 7.400 8.077 -0.677 RESID 88 (A): N 127.024 127.024 128.477 -1.453 RESID 88 (A): HA 4.042 4.042 4.252 -0.210 RESID 88 (A): C 179.540 179.540 178.826 0.714 RESID 88 (A): CA 55.607 55.607 54.433 1.174 RESID 88 (A): CB 19.528 19.528 19.244 0.284 RESID 88 (A): H 9.111 9.111 8.888 0.223 RESID 89 (E): N 120.709 120.709 119.387 1.322 RESID 89 (E): HA 4.060 4.060 4.011 0.049 RESID 89 (E): C 179.667 179.667 178.708 0.959 RESID 89 (E): CA 60.707 60.707 59.526 1.181 RESID 89 (E): CB 29.721 29.721 29.153 0.568 RESID 89 (E): H 8.527 8.527 8.013 0.514 RESID 90 (L): N 119.223 119.223 119.573 -0.350 RESID 90 (L): HA 3.940 3.940 4.010 -0.070 RESID 90 (L): C 178.643 178.643 179.132 -0.489 RESID 90 (L): CA 58.650 58.650 57.710 0.940 RESID 90 (L): CB 41.765 41.765 41.792 -0.027 RESID 90 (L): H 7.949 7.949 7.425 0.524 RESID 91 (S): N 112.668 112.668 114.664 -1.996 RESID 91 (S): HA 3.942 3.942 4.110 -0.168 RESID 91 (S): C 175.678 175.678 176.354 -0.676 RESID 91 (S): CA 61.372 61.372 61.586 -0.214 RESID 91 (S): CB 63.564 63.564 62.774 0.790 RESID 91 (S): H 6.922 6.922 7.579 -0.657 RESID 92 (A): N 122.203 122.203 124.824 -2.621 RESID 92 (A): HA 3.862 3.862 4.060 -0.198 RESID 92 (A): C 180.831 180.831 179.041 1.790 RESID 92 (A): CA 56.045 56.045 55.184 0.861 RESID 92 (A): CB 18.894 18.894 18.126 0.768 RESID 92 (A): H 7.787 7.787 8.618 -0.831 RESID 93 (R): N 120.613 120.613 119.592 1.021 RESID 93 (R): HA 4.026 4.026 4.140 -0.114 RESID 93 (R): C 177.924 177.924 178.172 -0.248 RESID 93 (R): CA 60.429 60.429 59.257 1.172 RESID 93 (R): CB 31.583 31.583 30.214 1.369 RESID 93 (R): H 8.112 8.112 8.446 -0.334 RESID 94 (A): N 121.200 121.200 121.871 -0.671 RESID 94 (A): HA 3.754 3.754 3.963 -0.209 RESID 94 (A): C 178.440 178.440 179.114 -0.674 RESID 94 (A): CA 56.029 56.029 55.303 0.726 RESID 94 (A): CB 19.176 19.176 18.155 1.021 RESID 94 (A): H 8.101 8.101 8.225 -0.124 RESID 95 (K): N 116.685 116.685 119.087 -2.402 RESID 95 (K): HA 3.641 3.641 3.874 -0.233 RESID 95 (K): C 177.153 177.153 178.646 -1.493 RESID 95 (K): CA 61.094 61.094 59.661 1.433 RESID 95 (K): CB 33.135 33.135 32.453 0.682 RESID 95 (K): H 7.599 7.599 7.936 -0.337 RESID 96 (Q): N 118.337 118.337 117.611 0.726 RESID 96 (Q): HA 3.946 3.946 4.034 -0.088 RESID 96 (Q): C 179.334 179.334 178.646 0.688 RESID 96 (Q): CA 59.940 59.940 58.697 1.243 RESID 96 (Q): CB 29.294 29.294 28.317 0.977 RESID 96 (Q): H 7.754 7.754 7.986 -0.232 RESID 97 (I): N 120.633 120.633 120.300 0.333 RESID 97 (I): C 179.622 179.622 177.069 2.553 RESID 97 (I): CA 66.266 66.266 62.946 3.321 RESID 97 (I): CB 39.275 39.275 37.746 1.529 RESID 97 (I): H 8.566 8.566 7.888 0.678 RESID 98 (A): N 122.084 122.084 122.071 0.013 RESID 98 (A): HA 3.883 3.883 4.005 -0.122 RESID 98 (A): C 177.663 177.663 179.307 -1.644 RESID 98 (A): CA 56.537 56.537 54.969 1.568 RESID 98 (A): CB 20.412 20.412 19.025 1.387 RESID 98 (A): H 8.268 8.268 7.736 0.532 RESID 99 (M): N 112.053 112.053 116.057 -4.004 RESID 99 (M): HA 3.886 3.886 4.236 -0.350 RESID 99 (M): C 177.095 177.095 178.245 -1.150 RESID 99 (M): CA 58.750 58.750 57.900 0.850 RESID 99 (M): CB 34.591 34.591 33.303 1.288 RESID 100 (G): N 104.372 104.372 108.722 -4.350 RESID 100 (G): C 174.134 174.134 173.899 0.235 RESID 100 (G): CA 45.739 45.739 45.961 -0.222 RESID 100 (G): H 7.509 7.509 7.993 -0.484 RESID 101 (V): N 122.787 122.787 122.402 0.385 RESID 101 (V): HA 3.795 3.795 4.182 -0.387 RESID 101 (V): C 175.927 175.927 174.046 1.881 RESID 101 (V): CA 63.507 63.507 61.638 1.869 RESID 101 (V): CB 32.522 32.522 32.509 0.013 RESID 101 (V): H 7.289 7.289 8.170 -0.881 RESID 102 (D): N 129.235 129.235 127.203 2.032 RESID 102 (D): HA 4.265 4.265 4.710 -0.445 RESID 102 (D): C 175.482 175.482 175.604 -0.122 RESID 102 (D): CA 57.152 57.152 54.003 3.149 RESID 102 (D): CB 41.565 41.565 41.240 0.325 RESID 102 (D): H 8.546 8.546 8.742 -0.196 RESID 103 (G): N 113.812 113.812 106.606 7.206 RESID 103 (G): C 173.605 173.605 173.905 -0.300 RESID 103 (G): CA 45.623 45.623 45.304 0.319 RESID 103 (G): H 8.500 8.500 8.295 0.205 RESID 104 (A): N 122.115 122.115 123.464 -1.349 RESID 104 (A): HA 4.270 4.270 4.373 -0.103 RESID 104 (A): C 175.845 175.845 178.004 -2.159 RESID 104 (A): CA 52.204 52.204 51.977 0.227 RESID 104 (A): CB 19.199 19.199 18.939 0.260 RESID 104 (A): H 7.714 7.714 7.846 -0.132 RESID 105 (N): N 123.360 123.360 123.019 0.341 RESID 105 (N): HA 4.791 4.791 4.597 0.194 RESID 105 (N): C 176.087 176.087 175.878 0.209 RESID 105 (N): CA 55.426 55.426 54.157 1.269 RESID 105 (N): CB 40.684 40.684 39.312 1.372 RESID 105 (N): H 9.144 9.144 8.167 0.977 RESID 106 (E): N 118.819 118.819 118.949 -0.130 RESID 106 (E): HA 4.877 4.877 4.508 0.369 RESID 106 (E): C 174.076 174.076 174.119 -0.043 RESID 106 (E): CA 56.775 56.775 55.956 0.819 RESID 106 (E): CB 34.853 34.853 33.817 1.036 RESID 106 (E): H 7.725 7.725 8.017 -0.292 RESID 107 (V): N 122.777 122.777 118.261 4.516 RESID 107 (V): C 174.360 174.360 174.395 -0.035 RESID 107 (V): CA 61.740 61.740 60.854 0.886 RESID 107 (V): CB 35.769 35.769 33.283 2.486 RESID 107 (V): H 8.681 8.681 8.105 0.576 RESID 108 (Y): N 128.545 128.545 126.597 1.948 RESID 108 (Y): C 174.442 174.442 173.958 0.484 RESID 108 (Y): CA 57.327 57.327 56.898 0.430 RESID 108 (Y): CB 40.611 40.611 41.480 -0.869 RESID 108 (Y): H 9.594 9.594 9.205 0.389 RESID 109 (N): N 121.787 121.787 123.102 -1.315 RESID 109 (N): HA 4.892 4.892 5.427 -0.535 RESID 109 (N): C 174.608 174.608 174.144 0.464 RESID 109 (N): CA 52.984 52.984 52.425 0.559 RESID 109 (N): CB 39.208 39.208 40.624 -1.416 RESID 109 (N): H 8.899 8.899 8.902 -0.003 RESID 110 (E): N 126.212 126.212 128.175 -1.963 RESID 110 (E): C 174.859 174.859 174.544 0.315 RESID 110 (E): CA 54.985 54.985 54.589 0.396 RESID 110 (E): CB 30.059 30.059 32.256 -2.197 RESID 110 (E): H 8.586 8.586 9.183 -0.597 RESID 111 (I): N 120.638 120.638 125.977 -5.339 RESID 111 (I): HA 3.385 3.385 4.876 -1.491 RESID 111 (I): C 177.395 177.395 176.859 0.536 RESID 111 (I): CA 64.041 64.041 58.713 5.328 RESID 111 (I): CB 38.786 38.786 39.480 -0.694 RESID 111 (I): H 7.510 7.510 8.739 -1.229 RESID 112 (R): N 128.288 128.288 127.888 0.400 RESID 112 (R): C 175.255 175.255 175.195 0.060 RESID 112 (R): CA 53.742 53.742 54.234 -0.492 RESID 112 (R): CB 31.351 31.351 27.426 3.925 RESID 112 (R): H 8.382 8.382 8.517 -0.135 RESID 113 (Q): N 121.245 121.245 119.771 1.474 RESID 113 (Q): HA 4.960 4.960 4.510 0.450 RESID 113 (Q): C 176.722 176.722 175.445 1.277 RESID 113 (Q): CA 56.227 56.227 55.224 1.003 RESID 113 (Q): CB 29.898 29.898 30.849 -0.951 RESID 113 (Q): H 8.565 8.565 7.901 0.664 RESID 114 (G): N 115.185 115.185 113.118 2.067 RESID 114 (G): C 171.061 171.061 173.413 -2.352 RESID 114 (G): CA 45.317 45.317 44.548 0.769 RESID 114 (G): H 8.151 8.151 8.310 -0.159 RESID 115 (Q): N 115.852 115.852 120.512 -4.660 RESID 115 (Q): HA 4.484 4.484 4.815 -0.331 RESID 115 (Q): CA 54.033 54.033 53.127 0.906 RESID 115 (Q): CB 29.558 29.558 29.764 -0.206 RESID 115 (Q): H 7.903 7.903 8.448 -0.545 RESID 116 (P): C 177.337 177.337 177.403 -0.066 RESID 116 (P): CA 64.336 64.336 62.338 1.998 RESID 116 (P): CB 33.714 33.714 32.757 0.957 RESID 117 (I): N 118.035 118.035 118.469 -0.434 RESID 117 (I): HA 4.245 4.245 3.982 0.263 RESID 117 (I): C 175.481 175.481 175.748 -0.267 RESID 117 (I): CA 62.714 62.714 62.612 0.102 RESID 117 (I): CB 39.312 39.312 38.462 0.851 RESID 117 (I): H 7.235 7.235 8.404 -1.169 RESID 118 (G): N 106.683 106.683 104.707 1.976 RESID 118 (G): C 174.367 174.367 174.012 0.355 RESID 118 (G): CA 44.869 44.869 44.736 0.133 RESID 118 (G): H 8.117 8.117 7.588 0.529 RESID 119 (L): N 118.761 118.761 124.384 -5.623 RESID 119 (L): HA 4.072 4.072 3.953 0.119 RESID 119 (L): C 180.666 180.666 178.534 2.132 RESID 119 (L): CA 58.816 58.816 57.577 1.239 RESID 119 (L): CB 43.027 43.027 41.893 1.134 RESID 119 (L): H 8.388 8.388 8.644 -0.256 RESID 120 (G): N 109.088 109.088 106.721 2.367 RESID 120 (G): C 177.039 177.039 175.993 1.046 RESID 120 (G): CA 47.986 47.986 46.932 1.054 RESID 120 (G): H 8.921 8.921 8.524 0.397 RESID 121 (E): N 123.826 123.826 121.855 1.971 RESID 121 (E): HA 4.127 4.127 4.206 -0.079 RESID 121 (E): C 178.795 178.795 178.628 0.167 RESID 121 (E): CA 60.744 60.744 58.643 2.101 RESID 121 (E): CB 30.620 30.620 29.029 1.591 RESID 121 (E): H 8.173 8.173 8.396 -0.223 RESID 122 (A): N 122.626 122.626 122.984 -0.358 RESID 122 (A): HA 4.205 4.205 4.318 -0.113 RESID 122 (A): C 180.721 180.721 179.689 1.032 RESID 122 (A): CA 56.059 56.059 54.839 1.220 RESID 122 (A): CB 19.080 19.080 18.254 0.826 RESID 122 (A): H 8.443 8.443 8.538 -0.095 RESID 123 (S): N 114.755 114.755 114.070 0.685 RESID 123 (S): HA 4.381 4.381 4.117 0.264 RESID 123 (S): C 177.353 177.353 176.766 0.587 RESID 123 (S): CA 62.656 62.656 62.365 0.291 RESID 123 (S): CB 63.438 63.438 62.971 0.466 RESID 123 (S): H 8.349 8.349 8.046 0.303 RESID 124 (N): N 122.791 122.791 119.772 3.019 RESID 124 (N): HA 4.669 4.669 4.801 -0.132 RESID 124 (N): C 176.973 176.973 177.210 -0.237 RESID 124 (N): CA 57.570 57.570 55.854 1.716 RESID 124 (N): CB 39.520 39.520 38.450 1.070 RESID 124 (N): H 7.759 7.759 7.680 0.079 RESID 125 (D): N 121.109 121.109 120.614 0.495 RESID 125 (D): HA 4.448 4.448 4.358 0.090 RESID 125 (D): C 178.314 178.314 178.698 -0.384 RESID 125 (D): CA 58.905 58.905 57.842 1.063 RESID 125 (D): CB 40.895 40.895 40.467 0.428 RESID 125 (D): H 8.176 8.176 8.708 -0.532 RESID 126 (T): N 115.915 115.915 116.423 -0.508 RESID 126 (T): HA 3.987 3.987 4.085 -0.098 RESID 126 (T): C 176.741 176.741 176.597 0.144 RESID 126 (T): CA 67.650 67.650 66.203 1.447 RESID 126 (T): CB 69.683 69.683 68.744 0.939 RESID 126 (T): H 7.896 7.896 8.509 -0.613 RESID 127 (W): N 124.991 124.991 125.151 -0.160 RESID 127 (W): HA 4.431 4.431 4.304 0.127 RESID 127 (W): C 178.246 178.246 177.567 0.679 RESID 127 (W): CA 61.962 61.962 59.926 2.036 RESID 127 (W): CB 29.875 29.875 29.537 0.338 RESID 127 (W): H 7.885 7.885 7.771 0.114 RESID 128 (I): N 121.564 121.564 119.192 2.372 RESID 128 (I): HA 3.294 3.294 3.252 0.042 RESID 128 (I): C 177.992 177.992 177.641 0.351 RESID 128 (I): CA 67.452 67.452 65.183 2.269 RESID 128 (I): CB 38.461 38.461 37.740 0.721 RESID 128 (I): H 8.767 8.767 8.687 0.080 RESID 129 (T): N 118.077 118.077 116.478 1.599 RESID 129 (T): HA 3.450 3.450 3.948 -0.498 RESID 129 (T): C 175.846 175.846 176.706 -0.860 RESID 129 (T): CA 68.366 68.366 67.257 1.109 RESID 129 (T): CB 69.176 69.176 68.414 0.762 RESID 129 (T): H 8.748 8.748 8.067 0.681 RESID 130 (T): N 116.905 116.905 117.904 -0.999 RESID 130 (T): HA 3.783 3.783 3.902 -0.119 RESID 130 (T): C 176.583 176.583 176.162 0.421 RESID 130 (T): CA 67.805 67.805 67.122 0.683 RESID 130 (T): CB 69.648 69.648 68.731 0.917 RESID 130 (T): H 8.059 8.059 8.114 -0.055 RESID 131 (K): N 124.221 124.221 121.536 2.685 RESID 131 (K): HA 3.904 3.904 3.892 0.012 RESID 131 (K): C 179.483 179.483 178.925 0.558 RESID 131 (K): CA 59.847 59.847 59.224 0.623 RESID 131 (K): CB 32.891 32.891 31.752 1.139 RESID 131 (K): H 8.146 8.146 7.510 0.636 RESID 132 (V): N 120.235 120.235 115.284 4.951 RESID 132 (V): HA 3.349 3.349 3.584 -0.235 RESID 132 (V): C 178.101 178.101 177.810 0.291 RESID 132 (V): CA 68.299 68.299 65.806 2.493 RESID 132 (V): CB 32.609 32.609 31.177 1.432 RESID 132 (V): H 9.176 9.176 7.906 1.270 RESID 133 (R): N 117.544 117.544 120.564 -3.020 RESID 133 (R): HA 3.797 3.797 3.942 -0.145 RESID 133 (R): C 178.925 178.925 178.706 0.219 RESID 133 (R): CA 61.552 61.552 59.732 1.820 RESID 133 (R): CB 31.128 31.128 30.045 1.083 RESID 133 (R): H 8.690 8.690 8.394 0.296 RESID 134 (S): N 113.254 113.254 115.669 -2.415 RESID 134 (S): HA 4.210 4.210 4.103 0.107 RESID 134 (S): C 176.870 176.870 177.130 -0.260 RESID 134 (S): CA 62.751 62.751 62.053 0.698 RESID 134 (S): CB 63.623 63.623 62.581 1.042 RESID 134 (S): H 8.074 8.074 8.353 -0.279 RESID 135 (Q): N 120.359 120.359 120.212 0.147 RESID 135 (Q): HA 4.130 4.130 4.133 -0.003 RESID 135 (Q): C 179.464 179.464 179.299 0.165 RESID 135 (Q): CA 58.853 58.853 58.515 0.338 RESID 135 (Q): CB 29.922 29.922 28.777 1.145 RESID 135 (Q): H 7.944 7.944 8.094 -0.150 RESID 136 (L): N 120.435 120.435 120.968 -0.533 RESID 136 (L): C 178.802 178.802 179.664 -0.862 RESID 136 (L): CA 59.153 59.153 57.776 1.377 RESID 136 (L): CB 42.362 42.362 42.031 0.331 RESID 136 (L): H 8.456 8.456 7.967 0.489 RESID 137 (L): N 116.989 116.989 117.143 -0.154 RESID 137 (L): HA 4.189 4.189 4.111 0.078 RESID 137 (L): C 178.647 178.647 178.456 0.191 RESID 137 (L): CA 58.269 58.269 57.046 1.223 RESID 137 (L): CB 43.184 43.184 41.899 1.285 RESID 137 (L): H 7.714 7.714 8.499 -0.785 RESID 138 (T): N 107.380 107.380 109.196 -1.816 RESID 138 (T): HA 4.276 4.276 4.104 0.172 RESID 138 (T): C 174.668 174.668 175.393 -0.725 RESID 138 (T): CA 63.230 63.230 63.846 -0.616 RESID 138 (T): CB 70.329 70.329 69.050 1.279 RESID 138 (T): H 7.450 7.450 7.941 -0.491 RESID 139 (S): N 115.703 115.703 118.765 -3.062 RESID 139 (S): HA 4.486 4.486 4.503 -0.017 RESID 139 (S): C 175.546 175.546 174.594 0.952 RESID 139 (S): CA 58.670 58.670 58.704 -0.034 RESID 139 (S): CB 65.182 65.182 64.355 0.827 RESID 139 (S): H 7.221 7.221 7.466 -0.245 RESID 140 (D): N 126.239 126.239 127.103 -0.864 RESID 140 (D): HA 4.566 4.566 4.321 0.245 RESID 140 (D): C 176.755 176.755 177.133 -0.378 RESID 140 (D): CA 56.569 56.569 56.533 0.036 RESID 140 (D): CB 41.422 41.422 40.877 0.545 RESID 140 (D): H 8.824 8.824 8.990 -0.166 RESID 141 (L): N 117.979 117.979 116.978 1.001 RESID 141 (L): HA 4.225 4.225 4.274 -0.049 RESID 141 (L): C 176.879 176.879 176.422 0.457 RESID 141 (L): CA 56.843 56.843 55.264 1.579 RESID 141 (L): CB 44.608 44.608 42.115 2.493 RESID 141 (L): H 8.134 8.134 7.574 0.560 RESID 142 (V): N 112.212 112.212 118.225 -6.013 RESID 142 (V): HA 4.456 4.456 4.061 0.395 RESID 142 (V): C 175.487 175.487 175.504 -0.017 RESID 142 (V): CA 61.586 61.586 61.989 -0.403 RESID 142 (V): CB 34.917 34.917 32.566 2.352 RESID 142 (V): H 7.050 7.050 7.374 -0.324 RESID 143 (K): N 125.343 125.343 126.151 -0.808 RESID 143 (K): C 177.272 177.272 177.514 -0.242 RESID 143 (K): CA 57.832 57.832 55.288 2.544 RESID 143 (K): CB 33.036 33.036 34.334 -1.298 RESID 143 (K): H 8.486 8.486 8.569 -0.083 RESID 144 (S): N 119.014 119.014 119.745 -0.731 RESID 144 (S): C 175.271 175.271 175.506 -0.235 RESID 144 (S): CA 61.452 61.452 60.708 0.744 RESID 144 (S): CB 63.947 63.947 63.049 0.898 RESID 144 (S): H 8.516 8.516 8.823 -0.307 RESID 145 (S): N 115.671 115.671 116.195 -0.524 RESID 145 (S): HA 4.371 4.371 4.592 -0.221 RESID 145 (S): C 174.636 174.636 173.802 0.834 RESID 145 (S): CA 60.795 60.795 57.978 2.817 RESID 145 (S): CB 64.536 64.536 62.251 2.285 RESID 145 (S): H 8.111 8.111 8.455 -0.344 RESID 146 (N): N 120.680 120.680 120.280 0.400 RESID 146 (N): HA 4.924 4.924 4.799 0.125 RESID 146 (N): C 173.188 173.188 174.052 -0.864 RESID 146 (N): CA 53.982 53.982 54.007 -0.025 RESID 146 (N): CB 39.738 39.738 40.785 -1.047 RESID 146 (N): H 8.301 8.301 7.859 0.442 RESID 147 (V): N 117.770 117.770 120.512 -2.742 RESID 147 (V): HA 4.583 4.583 4.237 0.346 RESID 147 (V): C 174.671 174.671 174.283 0.388 RESID 147 (V): CA 62.228 62.228 60.792 1.436 RESID 147 (V): CB 35.257 35.257 33.550 1.706 RESID 147 (V): H 7.519 7.519 7.632 -0.113 RESID 148 (K): N 128.488 128.488 128.999 -0.511 RESID 148 (K): HA 4.608 4.608 4.562 0.046 RESID 148 (K): C 174.586 174.586 174.538 0.048 RESID 148 (K): CA 55.919 55.919 54.483 1.436 RESID 148 (K): CB 35.958 35.958 33.595 2.363 RESID 148 (K): H 8.852 8.852 8.758 0.094 RESID 149 (V): N 124.716 124.716 126.706 -1.990 RESID 149 (V): HA 4.738 4.738 5.135 -0.397 RESID 149 (V): C 175.194 175.194 174.946 0.248 RESID 149 (V): CA 61.916 61.916 60.183 1.733 RESID 149 (V): CB 35.831 35.831 34.449 1.382 RESID 149 (V): H 8.398 8.398 8.548 -0.150 RESID 150 (T): N 122.209 122.209 124.485 -2.276 RESID 150 (T): HA 4.481 4.481 4.703 -0.222 RESID 150 (T): C 171.249 171.249 172.941 -1.692 RESID 150 (T): CA 62.736 62.736 61.399 1.337 RESID 150 (T): CB 72.174 72.174 72.123 0.051 RESID 150 (T): H 8.568 8.568 9.294 -0.726 RESID 151 (T): N 123.096 123.096 124.245 -1.149 RESID 151 (T): HA 5.444 5.444 5.142 0.302 RESID 151 (T): C 173.987 173.987 173.348 0.639 RESID 151 (T): CA 63.147 63.147 61.269 1.878 RESID 151 (T): CB 70.199 70.199 70.832 -0.633 RESID 151 (T): H 7.918 7.918 8.366 -0.448 RESID 152 (E): N 126.410 126.410 125.043 1.367 RESID 152 (E): CA 55.349 55.349 55.404 -0.055 RESID 152 (E): CB 34.084 34.084 33.433 0.651 RESID 152 (E): H 9.248 9.248 8.831 0.417 RESID 153 (N): HA 4.427 4.427 4.287 0.140 RESID 153 (N): C 176.914 176.914 175.091 1.823 RESID 153 (N): CA 53.304 53.304 54.618 -1.314 RESID 153 (N): CB 38.376 38.376 38.210 0.166 RESID 154 (G): N 105.279 105.279 102.608 2.671 RESID 154 (G): C 170.905 170.905 172.975 -2.070 RESID 154 (G): CA 46.791 46.791 45.378 1.413 RESID 154 (G): H 9.426 9.426 9.270 0.156 RESID 155 (E): N 122.830 122.830 121.106 1.724 RESID 155 (E): C 173.770 173.770 174.948 -1.178 RESID 155 (E): CA 55.292 55.292 55.205 0.087 RESID 155 (E): CB 31.208 31.208 31.497 -0.289 RESID 155 (E): H 7.742 7.742 7.671 0.071 RESID 156 (V): N 127.366 127.366 125.029 2.337 RESID 156 (V): HA 4.357 4.357 4.484 -0.127 RESID 156 (V): C 173.759 173.759 174.430 -0.671 RESID 156 (V): CA 62.607 62.607 61.535 1.072 RESID 156 (V): CB 34.441 34.441 33.061 1.380 RESID 156 (V): H 8.452 8.452 8.850 -0.398 RESID 157 (F): N 125.804 125.804 124.391 1.413 RESID 157 (F): C 175.407 175.407 174.508 0.899 RESID 157 (F): CA 56.953 56.953 55.657 1.296 RESID 157 (F): CB 42.634 42.634 42.324 0.310 RESID 157 (F): H 9.672 9.672 9.125 0.547 RESID 158 (L): N 119.140 119.140 121.615 -2.475 RESID 158 (L): C 174.102 174.102 175.575 -1.473 RESID 158 (L): CA 53.165 53.165 54.145 -0.980 RESID 158 (L): CB 46.561 46.561 46.086 0.475 RESID 158 (L): H 7.509 7.509 8.667 -1.158 RESID 159 (M): N 119.471 119.471 120.209 -0.738 RESID 159 (M): HA 4.143 4.143 4.619 -0.476 RESID 159 (M): C 173.915 173.915 174.533 -0.618 RESID 159 (M): CA 54.937 54.937 54.337 0.600 RESID 159 (M): CB 39.588 39.588 37.685 1.903 RESID 160 (G): N 108.581 108.581 107.934 0.647 RESID 160 (G): C 171.109 171.109 171.416 -0.307 RESID 160 (G): CA 45.663 45.663 44.359 1.304 RESID 160 (G): H 8.259 8.259 7.994 0.265 RESID 161 (L): N 124.573 124.573 122.524 2.049 RESID 161 (L): HA 5.339 5.339 4.433 0.906 RESID 161 (L): C 175.915 175.915 175.163 0.752 RESID 161 (L): CA 55.199 55.199 53.775 1.424 RESID 161 (L): CB 44.401 44.401 43.647 0.754 RESID 161 (L): H 7.557 7.557 8.235 -0.678 RESID 162 (V): N 116.068 116.068 115.700 0.368 RESID 162 (V): HA 4.872 4.872 4.704 0.168 RESID 162 (V): C 176.196 176.196 175.257 0.939 RESID 162 (V): CA 59.465 59.465 59.067 0.398 RESID 162 (V): CB 38.054 38.054 34.678 3.376 RESID 162 (V): H 8.074 8.074 7.736 0.338 RESID 163 (T): N 110.506 110.506 111.039 -0.533 RESID 163 (T): HA 4.904 4.904 4.640 0.264 RESID 163 (T): C 176.154 176.154 175.748 0.406 RESID 163 (T): CA 61.435 61.435 60.858 0.577 RESID 163 (T): CB 72.267 72.267 70.877 1.390 RESID 163 (T): H 8.404 8.404 8.103 0.301 RESID 164 (E): N 120.861 120.861 120.723 0.138 RESID 164 (E): HA 3.834 3.834 4.130 -0.296 RESID 164 (E): C 179.011 179.011 178.670 0.341 RESID 164 (E): CA 61.681 61.681 60.417 1.264 RESID 164 (E): CB 30.191 30.191 28.235 1.956 RESID 164 (E): H 9.096 9.096 9.036 0.060 RESID 165 (R): N 118.341 118.341 120.585 -2.244 RESID 165 (R): HA 4.021 4.021 4.045 -0.024 RESID 165 (R): C 179.511 179.511 178.410 1.101 RESID 165 (R): CA 60.433 60.433 59.065 1.368 RESID 165 (R): CB 31.087 31.087 29.659 1.428 RESID 165 (R): H 8.291 8.291 7.779 0.512 RESID 166 (E): N 121.042 121.042 120.153 0.889 RESID 166 (E): HA 3.788 3.788 4.106 -0.318 RESID 166 (E): C 177.706 177.706 178.727 -1.021 RESID 166 (E): CA 59.949 59.949 59.461 0.488 RESID 166 (E): CB 31.872 31.872 29.442 2.430 RESID 166 (E): H 7.553 7.553 7.684 -0.131 RESID 167 (A): N 120.640 120.640 123.302 -2.662 RESID 167 (A): HA 3.272 3.272 4.038 -0.766 RESID 167 (A): C 180.024 180.024 179.207 0.817 RESID 167 (A): CA 55.641 55.641 55.889 -0.248 RESID 167 (A): CB 21.064 21.064 18.753 2.311 RESID 167 (A): H 8.259 8.259 8.641 -0.382 RESID 168 (K): N 117.065 117.065 118.806 -1.741 RESID 168 (K): HA 3.973 3.973 4.136 -0.163 RESID 168 (K): C 178.704 178.704 178.640 0.064 RESID 168 (K): CA 59.996 59.996 59.135 0.862 RESID 168 (K): CB 33.356 33.356 32.233 1.123 RESID 168 (K): H 7.535 7.535 8.459 -0.924 RESID 169 (A): N 120.746 120.746 122.427 -1.681 RESID 169 (A): HA 4.188 4.188 4.036 0.152 RESID 169 (A): C 179.694 179.694 179.075 0.619 RESID 169 (A): CA 55.795 55.795 55.015 0.780 RESID 169 (A): CB 19.795 19.795 18.229 1.566 RESID 169 (A): H 7.580 7.580 7.697 -0.117 RESID 170 (A): N 118.980 118.980 121.798 -2.818 RESID 170 (A): HA 3.865 3.865 3.915 -0.050 RESID 170 (A): C 178.507 178.507 179.109 -0.602 RESID 170 (A): CA 56.023 56.023 55.020 1.003 RESID 170 (A): CB 19.204 19.204 18.582 0.622 RESID 170 (A): H 8.769 8.769 8.215 0.554 RESID 171 (A): N 118.298 118.298 120.900 -2.602 RESID 171 (A): HA 3.869 3.869 3.967 -0.098 RESID 171 (A): C 179.203 179.203 179.111 0.092 RESID 171 (A): CA 56.351 56.351 55.104 1.247 RESID 171 (A): CB 19.188 19.188 18.324 0.864 RESID 171 (A): H 7.925 7.925 8.411 -0.486 RESID 172 (D): N 118.848 118.848 119.646 -0.798 RESID 172 (D): HA 4.239 4.239 4.368 -0.129 RESID 172 (D): C 179.525 179.525 178.590 0.935 RESID 172 (D): CA 58.445 58.445 57.520 0.925 RESID 172 (D): CB 42.059 42.059 40.867 1.192 RESID 172 (D): H 8.117 8.117 8.081 0.036 RESID 173 (I): N 120.033 120.033 119.390 0.643 RESID 173 (I): HA 3.509 3.509 3.753 -0.244 RESID 173 (I): C 179.201 179.201 178.158 1.043 RESID 173 (I): CA 66.398 66.398 62.815 3.583 RESID 173 (I): CB 39.670 39.670 36.738 2.932 RESID 173 (I): H 8.240 8.240 7.974 0.266 RESID 174 (A): N 120.173 120.173 122.363 -2.190 RESID 174 (A): HA 3.886 3.886 4.045 -0.159 RESID 174 (A): C 177.672 177.672 178.737 -1.065 RESID 174 (A): CA 56.380 56.380 55.123 1.258 RESID 174 (A): CB 20.197 20.197 18.338 1.859 RESID 174 (A): H 8.197 8.197 8.411 -0.214 RESID 175 (S): N 108.010 108.010 112.750 -4.740 RESID 175 (S): C 174.965 174.965 175.594 -0.629 RESID 175 (S): CA 61.762 61.762 60.699 1.063 RESID 175 (S): CB 64.079 64.079 63.722 0.357 RESID 175 (S): H 7.974 7.974 7.561 0.413 RESID 176 (R): N 119.407 119.407 121.775 -2.368 RESID 176 (R): HA 4.356 4.356 4.194 0.162 RESID 176 (R): C 176.356 176.356 176.725 -0.369 RESID 176 (R): CA 57.232 57.232 57.574 -0.342 RESID 176 (R): CB 31.991 31.991 31.034 0.957 RESID 176 (R): H 7.106 7.106 7.712 -0.606 RESID 177 (V): N 123.370 123.370 123.242 0.128 RESID 177 (V): HA 3.813 3.813 3.981 -0.168 RESID 177 (V): C 176.045 176.045 175.087 0.958 RESID 177 (V): CA 64.456 64.456 63.033 1.423 RESID 177 (V): CB 32.353 32.353 31.655 0.698 RESID 177 (V): H 7.164 7.164 8.311 -1.147 RESID 178 (S): N 124.502 124.502 123.581 0.921 RESID 178 (S): HA 4.134 4.134 4.600 -0.466 RESID 178 (S): C 174.839 174.839 175.089 -0.250 RESID 178 (S): CA 61.111 61.111 58.836 2.275 RESID 178 (S): CB 63.956 63.956 63.485 0.471 RESID 178 (S): H 8.614 8.614 8.432 0.182 RESID 179 (G): N 113.033 113.033 112.082 0.951 RESID 179 (G): C 174.218 174.218 173.775 0.443 RESID 179 (G): CA 45.624 45.624 44.796 0.828 RESID 179 (G): H 8.641 8.641 8.720 -0.079 RESID 180 (V): N 120.308 120.308 119.240 1.068 RESID 180 (V): C 177.308 177.308 175.405 1.903 RESID 180 (V): CA 65.359 65.359 61.820 3.539 RESID 180 (V): CB 33.044 33.044 31.660 1.384 RESID 180 (V): H 7.420 7.420 7.403 0.017 RESID 181 (K): N 128.378 128.378 127.552 0.826 RESID 181 (K): HA 4.248 4.248 4.281 -0.033 RESID 181 (K): CA 58.138 58.138 57.301 0.837 RESID 181 (K): CB 35.204 35.204 33.500 1.704 RESID 181 (K): H 9.219 9.219 8.424 0.795 RESID 182 (R): N 116.903 116.903 117.627 -0.724 RESID 182 (R): C 172.453 172.453 173.474 -1.021 RESID 182 (R): CA 56.369 56.369 55.707 0.662 RESID 182 (R): CB 34.045 34.045 34.932 -0.887 RESID 182 (R): H 7.368 7.368 7.607 -0.239 RESID 183 (V): N 124.241 124.241 124.068 0.173 RESID 183 (V): HA 4.788 4.788 5.093 -0.305 RESID 183 (V): C 174.415 174.415 174.531 -0.116 RESID 183 (V): CA 61.776 61.776 60.702 1.074 RESID 183 (V): CB 35.232 35.232 35.639 -0.407 RESID 183 (V): H 8.585 8.585 8.498 0.087 RESID 184 (T): N 127.394 127.394 126.889 0.505 RESID 184 (T): C 173.659 173.659 173.247 0.412 RESID 184 (T): CA 62.080 62.080 61.528 0.552 RESID 184 (T): CB 70.757 70.757 70.459 0.298 RESID 184 (T): H 9.265 9.265 9.170 0.095 RESID 185 (T): N 116.034 116.034 120.143 -4.109 RESID 185 (T): HA 4.295 4.295 4.421 -0.126 RESID 185 (T): C 172.793 172.793 173.023 -0.230 RESID 185 (T): CA 60.672 60.672 60.642 0.030 RESID 185 (T): CB 70.517 70.517 69.777 0.740 RESID 185 (T): H 8.778 8.778 8.455 0.323 RESID 186 (A): N 128.899 128.899 129.410 -0.511 RESID 186 (A): HA 4.511 4.511 4.190 0.321 RESID 186 (A): C 176.369 176.369 176.401 -0.032 RESID 186 (A): CA 51.345 51.345 51.339 0.006 RESID 186 (A): CB 18.315 18.315 19.155 -0.840 RESID 186 (A): H 8.417 8.417 8.004 0.413 RESID 187 (F): N 119.217 119.217 123.856 -4.639 RESID 187 (F): HA 4.752 4.752 4.429 0.323 RESID 187 (F): C 175.942 175.942 175.509 0.433 RESID 187 (F): CA 58.675 58.675 57.233 1.442 RESID 187 (F): CB 41.500 41.500 38.422 3.078 RESID 187 (F): H 8.001 8.001 7.855 0.146 RESID 188 (T): N 118.642 118.642 116.055 2.587 RESID 188 (T): HA 4.321 4.321 4.295 0.026 RESID 188 (T): C 172.658 172.658 172.774 -0.116 RESID 188 (T): CA 62.719 62.719 60.146 2.573 RESID 188 (T): CB 71.311 71.311 70.875 0.436 RESID 188 (T): H 8.827 8.827 8.243 0.584 RESID 189 (F): N 123.641 123.641 121.971 1.670 RESID 189 (F): HA 5.586 5.586 5.325 0.261 RESID 189 (F): C 177.333 177.333 175.586 1.747 RESID 189 (F): CA 57.927 57.927 55.241 2.686 RESID 189 (F): CB 40.986 40.986 41.385 -0.399 RESID 189 (F): H 8.584 8.584 8.610 -0.026 RESID 190 (I): N 123.187 123.187 126.246 -3.059 RESID 190 (I): HA 4.072 4.072 4.137 -0.065 RESID 190 (I): C 175.978 175.978 176.135 -0.157 RESID 190 (I): CA 61.931 61.931 61.494 0.437 RESID 190 (I): CB 40.896 40.896 37.966 2.930 RESID 190 (I): H 8.158 8.158 9.118 -0.960 RESID 191 (K): N 126.625 126.625 126.462 0.163 RESID 191 (K): HA 4.395 4.395 4.007 0.388 RESID 191 (K): C 176.830 176.830 176.390 0.440 RESID 191 (K): CA 57.262 57.262 57.200 0.062 RESID 191 (K): CB 34.168 34.168 29.751 4.417 RESID 191 (K): H 8.556 8.556 8.837 -0.281 RESID 192 (G): N 110.452 110.452 106.249 4.203 RESID 192 (G): C 174.485 174.485 175.431 -0.946 RESID 192 (G): CA 46.216 46.216 45.079 1.137 RESID 192 (G): H 8.496 8.496 8.351 0.145 RESID 193 (G): N 109.018 109.018 108.261 0.757 RESID 193 (G): C 174.313 174.313 174.140 0.173 RESID 193 (G): CA 46.237 46.237 45.833 0.404 RESID 193 (G): H 8.408 8.408 8.186 0.222 RESID 194 (L): N 121.462 121.462 121.308 0.154 RESID 194 (L): HA 4.305 4.305 4.796 -0.491 RESID 194 (L): C 177.477 177.477 175.946 1.531 RESID 194 (L): CA 56.150 56.150 53.361 2.789 RESID 194 (L): CB 43.316 43.316 44.585 -1.269 RESID 194 (L): H 8.191 8.191 7.983 0.208 RESID 195 (E): N 121.232 121.232 117.904 3.328 RESID 195 (E): HA 4.178 4.178 4.470 -0.292 RESID 195 (E): C 176.233 176.233 175.073 1.160 RESID 195 (E): CA 57.534 57.534 55.657 1.877 RESID 195 (E): CB 31.060 31.060 30.862 0.198 RESID 195 (E): H 8.495 8.495 8.222 0.273 N HA C CA CB H RESID 22 (A): -3.288 -0.295 0.835 1.140 1.228 -0.424 RESID 23 (A): -2.663 -0.446 0.575 1.286 0.632 -0.329 RESID 24 (V): -2.879 -0.334 -1.225 0.829 1.554 -0.507 RESID 25 (V): 2.356 -0.272 0.549 1.109 1.504 0.373 RESID 26 (G): -1.485 ----- -0.842 0.322 ----- -0.035 RESID 27 (T): -3.265 -0.263 1.106 0.617 1.522 0.260 RESID 28 (A): 1.834 -0.279 1.070 1.859 -0.193 0.427 RESID 29 (A): 2.505 -0.294 0.549 1.753 0.665 0.073 RESID 30 (V): -0.675 -0.201 0.427 1.212 1.720 -0.384 RESID 31 (G): 3.829 ----- 0.368 1.230 ----- 0.349 RESID 32 (T): -1.149 0.004 -0.773 0.000 1.602 0.135 RESID 33 (K): -0.213 0.004 0.860 1.078 0.934 0.047 RESID 34 (A): 3.653 -0.363 -0.636 1.820 0.667 0.619 RESID 35 (A): -3.891 0.198 0.820 0.261 1.254 -0.497 RESID 36 (T): -0.502 0.049 1.106 0.046 2.840 0.013 RESID 37 (D): 3.633 0.016 ----- 1.429 1.076 0.487 RESID 38 (P): ----- 0.140 0.697 1.512 0.994 ----- RESID 39 (R): 1.684 0.197 1.428 1.266 3.045 0.084 RESID 40 (S): 2.370 0.165 -0.216 0.037 1.185 0.002 RESID 41 (V): -1.658 -0.060 1.159 1.771 3.176 0.199 RESID 42 (G): -3.875 ----- 0.136 0.518 ----- -0.331 RESID 43 (T): -3.644 -0.260 0.588 0.893 2.552 -0.135 RESID 44 (Q): -1.609 -0.157 1.277 1.287 0.337 -0.093 RESID 45 (V): 4.365 -0.173 -0.404 0.603 1.517 0.179 RESID 46 (D): 2.052 -0.329 -0.375 1.722 -1.341 0.213 RESID 47 (D): -3.272 -0.204 -0.432 2.007 1.319 -0.163 RESID 48 (G): -1.019 ----- 0.319 0.986 ----- 0.360 RESID 49 (T): 0.497 -0.211 -0.169 0.913 0.284 -0.751 RESID 50 (L): 0.459 -0.154 -0.489 1.536 0.430 0.297 RESID 51 (E): -1.959 -0.414 -0.571 1.408 0.190 0.107 RESID 52 (V): -0.015 0.094 1.467 0.966 1.161 -0.534 RESID 53 (R): 0.160 0.079 1.932 0.920 2.205 0.321 RESID 54 (V): 4.004 -0.039 -0.160 2.830 1.724 0.645 RESID 55 (N): -1.103 -0.011 1.008 1.256 1.293 0.277 RESID 56 (S): -1.269 -0.002 0.161 0.500 0.701 0.266 RESID 57 (A): 0.277 -0.051 1.387 1.640 0.867 0.019 RESID 58 (L): -0.145 -0.013 0.640 0.975 0.547 0.072 RESID 59 (S): 0.591 -0.187 -1.447 1.345 1.166 -0.222 RESID 60 (K): -2.447 -0.036 -0.503 -0.169 0.677 -0.269 RESID 61 (D): 2.449 0.073 -1.180 -0.570 1.335 -0.301 RESID 62 (E): 3.448 -0.295 0.188 2.002 -0.088 0.080 RESID 63 (Q): -1.410 0.025 0.020 1.678 1.698 0.137 RESID 64 (I): 1.274 -0.365 1.418 2.759 0.103 -0.120 RESID 65 (K): 1.937 -0.550 1.201 2.758 0.339 0.338 RESID 66 (K): -6.371 0.146 1.276 -0.055 1.982 -0.484 RESID 67 (E): -1.972 0.086 0.169 1.985 2.265 0.167 RESID 68 (A): -3.121 0.385 -0.668 0.010 1.279 0.686 RESID 69 (R): -0.040 -0.469 -1.032 1.894 1.715 0.155 RESID 70 (I): 1.302 0.234 -0.204 0.390 0.623 -0.270 RESID 71 (N): 2.740 0.091 -0.533 0.585 1.181 0.143 RESID 72 (V): -4.930 0.559 0.615 0.861 2.794 -0.266 RESID 73 (T): -1.319 -0.002 -0.922 0.777 1.635 0.011 RESID 74 (A): -0.320 0.468 0.722 0.081 2.468 1.334 RESID 75 (Y): -2.095 -0.192 0.137 2.246 -0.213 0.111 RESID 76 (Q): 6.590 -0.196 0.781 0.087 0.098 0.759 RESID 77 (G): 3.179 ----- 0.000 1.590 ----- 0.954 RESID 78 (K): 0.826 -0.109 0.335 2.253 -1.223 0.508 RESID 79 (V): 2.846 -0.491 -1.582 1.538 1.042 -0.107 RESID 80 (L): 2.215 -0.501 0.045 1.749 0.668 0.262 RESID 81 (L): -3.535 -0.527 -0.981 0.188 -0.344 -0.998 RESID 82 (V): -2.916 -1.507 -1.483 0.086 0.105 -0.406 RESID 83 (G): -1.953 ----- 3.282 -1.719 ----- 1.458 RESID 84 (Q): 3.765 ----- 0.090 1.923 0.719 0.643 RESID 85 (S): -4.664 ----- ----- 7.625 2.077 -0.070 RESID 86 (P): ----- -0.006 -0.096 0.877 1.115 ----- RESID 87 (N): -3.861 0.073 0.421 1.590 2.272 -0.677 RESID 88 (A): -1.453 -0.210 0.714 1.174 0.284 0.223 RESID 89 (E): 1.322 0.049 0.959 1.181 0.568 0.514 RESID 90 (L): -0.350 -0.070 -0.489 0.940 -0.027 0.524 RESID 91 (S): -1.996 -0.168 -0.676 -0.214 0.790 -0.657 RESID 92 (A): -2.621 -0.198 1.790 0.861 0.768 -0.831 RESID 93 (R): 1.021 -0.114 -0.248 1.172 1.369 -0.334 RESID 94 (A): -0.671 -0.209 -0.674 0.726 1.021 -0.124 RESID 95 (K): -2.402 -0.233 -1.493 1.433 0.682 -0.337 RESID 96 (Q): 0.726 -0.088 0.688 1.243 0.977 -0.232 RESID 97 (I): 0.333 ----- 2.553 3.321 1.529 0.678 RESID 98 (A): 0.013 -0.122 -1.644 1.568 1.387 0.532 RESID 99 (M): -4.004 -0.350 -1.150 0.850 1.288 ----- RESID 100 (G): -4.350 ----- 0.235 -0.222 ----- -0.484 RESID 101 (V): 0.385 -0.387 1.881 1.869 0.013 -0.881 RESID 102 (D): 2.032 -0.445 -0.122 3.149 0.325 -0.196 RESID 103 (G): 7.206 ----- -0.300 0.319 ----- 0.205 RESID 104 (A): -1.349 -0.103 -2.159 0.227 0.260 -0.132 RESID 105 (N): 0.341 0.194 0.209 1.269 1.372 0.977 RESID 106 (E): -0.130 0.369 -0.043 0.819 1.036 -0.292 RESID 107 (V): 4.516 ----- -0.035 0.886 2.486 0.576 RESID 108 (Y): 1.948 ----- 0.484 0.430 -0.869 0.389 RESID 109 (N): -1.315 -0.535 0.464 0.559 -1.416 -0.003 RESID 110 (E): -1.963 ----- 0.315 0.396 -2.197 -0.597 RESID 111 (I): -5.339 -1.491 0.536 5.328 -0.694 -1.229 RESID 112 (R): 0.400 ----- 0.060 -0.492 3.925 -0.135 RESID 113 (Q): 1.474 0.450 1.277 1.003 -0.951 0.664 RESID 114 (G): 2.067 ----- -2.352 0.769 ----- -0.159 RESID 115 (Q): -4.660 -0.331 ----- 0.906 -0.206 -0.545 RESID 116 (P): ----- ----- -0.066 1.998 0.957 ----- RESID 117 (I): -0.434 0.263 -0.267 0.102 0.851 -1.169 RESID 118 (G): 1.976 ----- 0.355 0.133 ----- 0.529 RESID 119 (L): -5.623 0.119 2.132 1.239 1.134 -0.256 RESID 120 (G): 2.367 ----- 1.046 1.054 ----- 0.397 RESID 121 (E): 1.971 -0.079 0.167 2.101 1.591 -0.223 RESID 122 (A): -0.358 -0.113 1.032 1.220 0.826 -0.095 RESID 123 (S): 0.685 0.264 0.587 0.291 0.466 0.303 RESID 124 (N): 3.019 -0.132 -0.237 1.716 1.070 0.079 RESID 125 (D): 0.495 0.090 -0.384 1.063 0.428 -0.532 RESID 126 (T): -0.508 -0.098 0.144 1.447 0.939 -0.613 RESID 127 (W): -0.160 0.127 0.679 2.036 0.338 0.114 RESID 128 (I): 2.372 0.042 0.351 2.269 0.721 0.080 RESID 129 (T): 1.599 -0.498 -0.860 1.109 0.762 0.681 RESID 130 (T): -0.999 -0.119 0.421 0.683 0.917 -0.055 RESID 131 (K): 2.685 0.012 0.558 0.623 1.139 0.636 RESID 132 (V): 4.951 -0.235 0.291 2.493 1.432 1.270 RESID 133 (R): -3.020 -0.145 0.219 1.820 1.083 0.296 RESID 134 (S): -2.415 0.107 -0.260 0.698 1.042 -0.279 RESID 135 (Q): 0.147 -0.003 0.165 0.338 1.145 -0.150 RESID 136 (L): -0.533 ----- -0.862 1.377 0.331 0.489 RESID 137 (L): -0.154 0.078 0.191 1.223 1.285 -0.785 RESID 138 (T): -1.816 0.172 -0.725 -0.616 1.279 -0.491 RESID 139 (S): -3.062 -0.017 0.952 -0.034 0.827 -0.245 RESID 140 (D): -0.864 0.245 -0.378 0.036 0.545 -0.166 RESID 141 (L): 1.001 -0.049 0.457 1.579 2.493 0.560 RESID 142 (V): -6.013 0.395 -0.017 -0.403 2.352 -0.324 RESID 143 (K): -0.808 ----- -0.242 2.544 -1.298 -0.083 RESID 144 (S): -0.731 ----- -0.235 0.744 0.898 -0.307 RESID 145 (S): -0.524 -0.221 0.834 2.817 2.285 -0.344 RESID 146 (N): 0.400 0.125 -0.864 -0.025 -1.047 0.442 RESID 147 (V): -2.742 0.346 0.388 1.436 1.706 -0.113 RESID 148 (K): -0.511 0.046 0.048 1.436 2.363 0.094 RESID 149 (V): -1.990 -0.397 0.248 1.733 1.382 -0.150 RESID 150 (T): -2.276 -0.222 -1.692 1.337 0.051 -0.726 RESID 151 (T): -1.149 0.302 0.639 1.878 -0.633 -0.448 RESID 152 (E): 1.367 ----- ----- -0.055 0.651 0.417 RESID 153 (N): ----- 0.140 1.823 -1.314 0.166 ----- RESID 154 (G): 2.671 ----- -2.070 1.413 ----- 0.156 RESID 155 (E): 1.724 ----- -1.178 0.087 -0.289 0.071 RESID 156 (V): 2.337 -0.127 -0.671 1.072 1.380 -0.398 RESID 157 (F): 1.413 ----- 0.899 1.296 0.310 0.547 RESID 158 (L): -2.475 ----- -1.473 -0.980 0.475 -1.158 RESID 159 (M): -0.738 -0.476 -0.618 0.600 1.903 ----- RESID 160 (G): 0.647 ----- -0.307 1.304 ----- 0.265 RESID 161 (L): 2.049 0.906 0.752 1.424 0.754 -0.678 RESID 162 (V): 0.368 0.168 0.939 0.398 3.376 0.338 RESID 163 (T): -0.533 0.264 0.406 0.577 1.390 0.301 RESID 164 (E): 0.138 -0.296 0.341 1.264 1.956 0.060 RESID 165 (R): -2.244 -0.024 1.101 1.368 1.428 0.512 RESID 166 (E): 0.889 -0.318 -1.021 0.488 2.430 -0.131 RESID 167 (A): -2.662 -0.766 0.817 -0.248 2.311 -0.382 RESID 168 (K): -1.741 -0.163 0.064 0.862 1.123 -0.924 RESID 169 (A): -1.681 0.152 0.619 0.780 1.566 -0.117 RESID 170 (A): -2.818 -0.050 -0.602 1.003 0.622 0.554 RESID 171 (A): -2.602 -0.098 0.092 1.247 0.864 -0.486 RESID 172 (D): -0.798 -0.129 0.935 0.925 1.192 0.036 RESID 173 (I): 0.643 -0.244 1.043 3.583 2.932 0.266 RESID 174 (A): -2.190 -0.159 -1.065 1.258 1.859 -0.214 RESID 175 (S): -4.740 ----- -0.629 1.063 0.357 0.413 RESID 176 (R): -2.368 0.162 -0.369 -0.342 0.957 -0.606 RESID 177 (V): 0.128 -0.168 0.958 1.423 0.698 -1.147 RESID 178 (S): 0.921 -0.466 -0.250 2.275 0.471 0.182 RESID 179 (G): 0.951 ----- 0.443 0.828 ----- -0.079 RESID 180 (V): 1.068 ----- 1.903 3.539 1.384 0.017 RESID 181 (K): 0.826 -0.033 ----- 0.837 1.704 0.795 RESID 182 (R): -0.724 ----- -1.021 0.662 -0.887 -0.239 RESID 183 (V): 0.173 -0.305 -0.116 1.074 -0.407 0.087 RESID 184 (T): 0.505 ----- 0.412 0.552 0.298 0.095 RESID 185 (T): -4.109 -0.126 -0.230 0.030 0.740 0.323 RESID 186 (A): -0.511 0.321 -0.032 0.006 -0.840 0.413 RESID 187 (F): -4.639 0.323 0.433 1.442 3.078 0.146 RESID 188 (T): 2.587 0.026 -0.116 2.573 0.436 0.584 RESID 189 (F): 1.670 0.261 1.747 2.686 -0.399 -0.026 RESID 190 (I): -3.059 -0.065 -0.157 0.437 2.930 -0.960 RESID 191 (K): 0.163 0.388 0.440 0.062 4.417 -0.281 RESID 192 (G): 4.203 ----- -0.946 1.137 ----- 0.145 RESID 193 (G): 0.757 ----- 0.173 0.404 ----- 0.222 RESID 194 (L): 0.154 -0.491 1.531 2.789 -1.269 0.208 RESID 195 (E): 3.328 -0.292 1.160 1.877 0.198 0.273 DATA CS_STAT_INFO N RMS: 2.487 ppm Count: 171 Average Difference: 0.268 +/- 2.480 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 172 Average Difference: 0.040 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 0.924 ppm Count: 170 Average Difference: -0.154 +/- 0.914 ppm DATA CS_STAT_INFO CA RMS: 1.544 ppm Count: 175 Average Difference: -1.121 +/- 1.065 ppm DATA CS_STAT_INFO CB RMS: 1.445 ppm Count: 159 Average Difference: -0.979 +/- 1.066 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 169 Average Difference: -0.007 +/- 0.479 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 21 (A): N 127.789 127.789 131.013 -3.224 RESID 21 (A): HA 4.324 4.324 4.699 -0.375 RESID 21 (A): C 177.168 177.168 176.532 0.636 RESID 21 (A): CA 53.291 53.291 51.960 1.331 RESID 21 (A): CB 20.155 20.155 18.177 1.978 RESID 21 (A): H 8.335 8.335 8.644 -0.309 RESID 22 (A): N 123.346 123.346 125.914 -2.568 RESID 22 (A): HA 4.288 4.288 4.466 -0.178 RESID 22 (A): C 177.313 177.313 177.311 0.002 RESID 22 (A): CA 53.111 53.111 51.447 1.664 RESID 22 (A): CB 20.474 20.474 20.162 0.312 RESID 22 (A): H 8.067 8.067 8.246 -0.179 RESID 23 (A): N 123.325 123.325 124.393 -1.068 RESID 23 (A): HA 4.290 4.290 4.653 -0.363 RESID 23 (A): C 177.255 177.255 177.302 -0.047 RESID 23 (A): CA 53.157 53.157 51.622 1.535 RESID 23 (A): CB 20.565 20.565 19.235 1.330 RESID 23 (A): H 8.222 8.222 8.393 -0.171 RESID 24 (V): N 119.719 119.719 126.414 -6.695 RESID 24 (V): HA 3.979 3.979 4.152 -0.173 RESID 24 (V): C 175.486 175.486 175.541 -0.055 RESID 24 (V): CA 63.610 63.610 61.645 1.965 RESID 24 (V): CB 33.682 33.682 29.948 3.734 RESID 24 (V): H 8.024 8.024 8.862 -0.838 RESID 25 (V): N 124.681 124.681 126.172 -1.491 RESID 25 (V): HA 4.105 4.105 4.229 -0.124 RESID 25 (V): C 176.474 176.474 175.512 0.962 RESID 25 (V): CA 62.955 62.955 62.052 0.903 RESID 25 (V): CB 33.800 33.800 30.960 2.840 RESID 25 (V): H 8.163 8.163 7.795 0.368 RESID 26 (G): N 114.084 114.084 116.407 -2.323 RESID 26 (G): C 173.504 173.504 173.880 -0.376 RESID 26 (G): CA 45.708 45.708 44.821 0.887 RESID 26 (G): H 8.708 8.708 7.813 0.895 RESID 27 (T): N 112.911 112.911 119.818 -6.907 RESID 27 (T): HA 4.278 4.278 4.251 0.027 RESID 27 (T): C 174.608 174.608 174.867 -0.259 RESID 27 (T): CA 62.387 62.387 62.400 -0.013 RESID 27 (T): CB 71.565 71.565 69.226 2.339 RESID 27 (T): H 8.144 8.144 8.305 -0.161 RESID 28 (A): N 126.827 126.827 129.674 -2.847 RESID 28 (A): HA 4.361 4.361 4.354 0.007 RESID 28 (A): C 177.378 177.378 176.481 0.897 RESID 28 (A): CA 53.301 53.301 52.282 1.019 RESID 28 (A): CB 20.067 20.067 19.591 0.476 RESID 28 (A): H 8.565 8.565 8.453 0.112 RESID 29 (A): N 124.929 124.929 125.126 -0.197 RESID 29 (A): HA 4.358 4.358 4.707 -0.349 RESID 29 (A): C 177.686 177.686 176.428 1.258 RESID 29 (A): CA 53.347 53.347 51.415 1.932 RESID 29 (A): CB 20.121 20.121 20.568 -0.447 RESID 29 (A): H 8.561 8.561 8.109 0.452 RESID 30 (V): N 119.449 119.449 119.870 -0.421 RESID 30 (V): HA 4.031 4.031 4.328 -0.297 RESID 30 (V): C 176.732 176.732 175.963 0.769 RESID 30 (V): CA 63.739 63.739 61.466 2.273 RESID 30 (V): CB 33.525 33.525 33.219 0.305 RESID 30 (V): H 8.199 8.199 8.345 -0.146 RESID 31 (G): N 113.570 113.570 113.579 -0.009 RESID 31 (G): C 173.927 173.927 174.142 -0.215 RESID 31 (G): CA 45.737 45.737 44.483 1.254 RESID 31 (G): H 8.408 8.408 8.466 -0.058 RESID 32 (T): N 115.558 115.558 118.086 -2.528 RESID 32 (T): HA 4.390 4.390 4.534 -0.144 RESID 32 (T): C 174.286 174.286 174.395 -0.109 RESID 32 (T): CA 62.866 62.866 61.922 0.944 RESID 32 (T): CB 71.394 71.394 69.865 1.529 RESID 32 (T): H 8.159 8.159 8.351 -0.192 RESID 33 (K): N 125.475 125.475 126.331 -0.856 RESID 33 (K): HA 4.385 4.385 4.644 -0.259 RESID 33 (K): C 176.047 176.047 175.649 0.398 RESID 33 (K): CA 57.307 57.307 56.028 1.279 RESID 33 (K): CB 34.152 34.152 33.519 0.633 RESID 33 (K): H 8.566 8.566 8.581 -0.015 RESID 34 (A): N 125.792 125.792 122.682 3.110 RESID 34 (A): HA 4.292 4.292 4.357 -0.065 RESID 34 (A): C 177.258 177.258 177.146 0.112 RESID 34 (A): CA 53.174 53.174 52.065 1.109 RESID 34 (A): CB 20.591 20.591 19.142 1.449 RESID 34 (A): H 8.192 8.192 8.352 -0.160 RESID 35 (A): N 123.435 123.435 123.174 0.261 RESID 35 (A): HA 4.361 4.361 4.645 -0.284 RESID 35 (A): C 177.752 177.752 176.677 1.075 RESID 35 (A): CA 53.530 53.530 52.231 1.299 RESID 35 (A): CB 20.117 20.117 19.152 0.965 RESID 35 (A): H 8.331 8.331 8.015 0.316 RESID 36 (T): N 113.087 113.087 115.969 -2.882 RESID 36 (T): HA 4.276 4.276 4.473 -0.197 RESID 36 (T): C 174.021 174.021 173.446 0.575 RESID 36 (T): CA 62.599 62.599 61.780 0.819 RESID 36 (T): CB 70.801 70.801 68.648 2.153 RESID 36 (T): H 8.011 8.011 8.226 -0.215 RESID 37 (D): N 124.568 124.568 124.468 0.100 RESID 37 (D): HA 4.897 4.897 5.033 -0.136 RESID 37 (D): CA 52.826 52.826 51.484 1.342 RESID 37 (D): CB 42.509 42.509 41.858 0.651 RESID 37 (D): H 8.385 8.385 8.221 0.164 RESID 38 (P): HA 4.406 4.406 4.677 -0.271 RESID 38 (P): C 177.563 177.563 177.059 0.504 RESID 38 (P): CA 64.966 64.966 63.184 1.782 RESID 38 (P): CB 33.137 33.137 32.566 0.571 RESID 39 (R): N 118.650 118.650 119.165 -0.515 RESID 39 (R): HA 4.253 4.253 4.180 0.073 RESID 39 (R): C 177.031 177.031 177.640 -0.609 RESID 39 (R): CA 57.624 57.624 58.099 -0.475 RESID 39 (R): CB 31.158 31.158 30.011 1.147 RESID 39 (R): H 8.447 8.447 7.885 0.562 RESID 40 (S): N 115.525 115.525 114.168 1.357 RESID 40 (S): HA 4.449 4.449 4.336 0.113 RESID 40 (S): C 174.646 174.646 175.844 -1.198 RESID 40 (S): CA 59.384 59.384 60.661 -1.277 RESID 40 (S): CB 64.705 64.705 63.559 1.146 RESID 40 (S): H 8.069 8.069 8.075 -0.006 RESID 41 (V): N 121.035 121.035 116.151 4.884 RESID 41 (V): HA 4.135 4.135 3.667 0.468 RESID 41 (V): C 176.664 176.664 176.862 -0.198 RESID 41 (V): CA 63.497 63.497 65.398 -1.901 RESID 41 (V): CB 33.529 33.529 29.682 3.847 RESID 41 (V): H 7.945 7.945 7.491 0.454 RESID 42 (G): N 111.918 111.918 106.715 5.203 RESID 42 (G): C 174.263 174.263 174.703 -0.440 RESID 42 (G): CA 46.257 46.257 46.379 -0.122 RESID 42 (G): H 8.417 8.417 8.161 0.256 RESID 43 (T): N 114.612 114.612 115.097 -0.485 RESID 43 (T): HA 4.276 4.276 4.218 0.058 RESID 43 (T): C 174.296 174.296 173.678 0.618 RESID 43 (T): CA 62.747 62.747 62.729 0.018 RESID 43 (T): CB 70.787 70.787 67.945 2.842 RESID 43 (T): H 8.022 8.022 7.947 0.075 RESID 44 (Q): N 123.904 123.904 125.306 -1.402 RESID 44 (Q): HA 4.363 4.363 4.563 -0.200 RESID 44 (Q): C 175.572 175.572 174.286 1.286 RESID 44 (Q): CA 56.331 56.331 56.268 0.063 RESID 44 (Q): CB 30.324 30.324 30.957 -0.634 RESID 44 (Q): H 8.449 8.449 8.516 -0.067 RESID 45 (V): N 123.584 123.584 116.319 7.265 RESID 45 (V): HA 4.157 4.157 4.385 -0.228 RESID 45 (V): C 175.015 175.015 175.078 -0.063 RESID 45 (V): CA 62.374 62.374 60.445 1.929 RESID 45 (V): CB 34.335 34.335 33.035 1.300 RESID 45 (V): H 8.436 8.436 8.024 0.412 RESID 46 (D): N 125.417 125.417 124.492 0.925 RESID 46 (D): HA 4.472 4.472 4.618 -0.146 RESID 46 (D): C 175.617 175.617 175.622 -0.005 RESID 46 (D): CA 55.283 55.283 53.743 1.540 RESID 46 (D): CB 42.855 42.855 43.156 -0.301 RESID 46 (D): H 8.319 8.319 7.860 0.459 RESID 47 (D): N 122.000 122.000 124.900 -2.900 RESID 47 (D): HA 4.237 4.237 4.416 -0.179 RESID 47 (D): C 177.746 177.746 178.293 -0.547 RESID 47 (D): CA 58.855 58.855 57.680 1.175 RESID 47 (D): CB 41.971 41.971 40.881 1.090 RESID 47 (D): H 8.461 8.461 8.743 -0.282 RESID 48 (G): N 106.617 106.617 106.600 0.017 RESID 48 (G): C 176.805 176.805 176.143 0.662 RESID 48 (G): CA 48.034 48.034 47.143 0.891 RESID 48 (G): H 8.474 8.474 8.478 -0.004 RESID 49 (T): N 119.992 119.992 120.304 -0.312 RESID 49 (T): HA 3.901 3.901 3.910 -0.009 RESID 49 (T): C 176.215 176.215 176.601 -0.386 RESID 49 (T): CA 67.179 67.179 66.469 0.710 RESID 49 (T): CB 68.770 68.770 68.756 0.014 RESID 49 (T): H 7.923 7.923 8.599 -0.676 RESID 50 (L): N 123.588 123.588 122.046 1.542 RESID 50 (L): HA 3.935 3.935 4.029 -0.094 RESID 50 (L): C 178.218 178.218 178.658 -0.440 RESID 50 (L): CA 59.300 59.300 58.160 1.140 RESID 50 (L): CB 41.767 41.767 41.293 0.474 RESID 50 (L): H 8.344 8.344 8.316 0.028 RESID 51 (E): N 117.872 117.872 119.918 -2.046 RESID 51 (E): HA 3.559 3.559 3.976 -0.417 RESID 51 (E): C 178.893 178.893 179.576 -0.683 RESID 51 (E): CA 61.399 61.399 59.834 1.565 RESID 51 (E): CB 29.881 29.881 29.740 0.141 RESID 51 (E): H 8.308 8.308 8.179 0.129 RESID 52 (V): N 119.174 119.174 119.067 0.107 RESID 52 (V): HA 3.750 3.750 3.650 0.100 RESID 52 (V): C 179.479 179.479 177.909 1.570 RESID 52 (V): CA 67.576 67.576 67.286 0.290 RESID 52 (V): CB 32.675 32.675 31.904 0.771 RESID 52 (V): H 7.759 7.759 8.472 -0.713 RESID 53 (R): N 121.213 121.213 120.866 0.347 RESID 53 (R): HA 4.084 4.084 4.037 0.047 RESID 53 (R): C 180.414 180.414 178.421 1.993 RESID 53 (R): CA 60.850 60.850 59.447 1.403 RESID 53 (R): CB 32.440 32.440 29.583 2.857 RESID 53 (R): H 8.619 8.619 8.392 0.227 RESID 54 (V): N 120.336 120.336 116.478 3.858 RESID 54 (V): HA 3.720 3.720 3.789 -0.069 RESID 54 (V): C 177.448 177.448 177.393 0.055 RESID 54 (V): CA 67.747 67.747 65.284 2.462 RESID 54 (V): CB 32.504 32.504 31.578 0.927 RESID 54 (V): H 8.789 8.789 8.063 0.726 RESID 55 (N): N 118.616 118.616 119.397 -0.781 RESID 55 (N): HA 4.343 4.343 4.349 -0.006 RESID 55 (N): C 178.677 178.677 177.496 1.181 RESID 55 (N): CA 58.322 58.322 57.135 1.187 RESID 55 (N): CB 39.679 39.679 38.427 1.252 RESID 55 (N): H 8.691 8.691 8.290 0.401 RESID 56 (S): N 115.419 115.419 116.692 -1.273 RESID 56 (S): HA 4.159 4.159 4.160 -0.001 RESID 56 (S): C 176.564 176.564 176.446 0.118 RESID 56 (S): CA 62.591 62.591 62.036 0.555 RESID 56 (S): CB 63.682 63.682 62.989 0.693 RESID 56 (S): H 8.744 8.744 8.581 0.163 RESID 57 (A): N 124.318 124.318 123.880 0.438 RESID 57 (A): HA 4.107 4.107 4.151 -0.044 RESID 57 (A): C 180.741 180.741 179.378 1.363 RESID 57 (A): CA 56.307 56.307 54.646 1.661 RESID 57 (A): CB 19.296 19.296 18.452 0.844 RESID 57 (A): H 7.638 7.638 7.708 -0.070 RESID 58 (L): N 118.543 118.543 118.857 -0.314 RESID 58 (L): HA 3.974 3.974 3.966 0.008 RESID 58 (L): C 178.656 178.656 178.232 0.424 RESID 58 (L): CA 59.108 59.108 58.240 0.868 RESID 58 (L): CB 42.838 42.838 42.268 0.570 RESID 58 (L): H 8.392 8.392 8.353 0.039 RESID 59 (S): N 110.851 110.851 110.307 0.544 RESID 59 (S): HA 4.122 4.122 4.253 -0.131 RESID 59 (S): C 174.223 174.223 175.706 -1.483 RESID 59 (S): CA 61.658 61.658 60.589 1.069 RESID 59 (S): CB 64.420 64.420 63.150 1.270 RESID 59 (S): H 7.832 7.832 8.001 -0.169 RESID 60 (K): N 118.073 118.073 120.590 -2.517 RESID 60 (K): HA 4.157 4.157 4.197 -0.040 RESID 60 (K): C 176.340 176.340 176.777 -0.437 RESID 60 (K): CA 57.565 57.565 58.152 -0.587 RESID 60 (K): CB 33.415 33.415 32.789 0.626 RESID 60 (K): H 7.073 7.073 7.323 -0.250 RESID 61 (D): N 121.471 121.471 120.677 0.794 RESID 61 (D): HA 4.697 4.697 4.713 -0.016 RESID 61 (D): C 174.671 174.671 176.276 -1.605 RESID 61 (D): CA 54.534 54.534 53.640 0.894 RESID 61 (D): CB 43.767 43.767 41.233 2.534 RESID 61 (D): H 7.517 7.517 7.698 -0.181 RESID 62 (E): N 125.751 125.751 127.895 -2.144 RESID 62 (E): HA 3.910 3.910 3.848 0.062 RESID 62 (E): C 178.138 178.138 177.957 0.181 RESID 62 (E): CA 60.448 60.448 59.760 0.688 RESID 62 (E): CB 30.782 30.782 29.935 0.847 RESID 62 (E): H 8.682 8.682 8.531 0.151 RESID 63 (Q): N 117.838 117.838 117.056 0.782 RESID 63 (Q): HA 4.121 4.121 4.106 0.015 RESID 63 (Q): C 178.380 178.380 178.501 -0.121 RESID 63 (Q): CA 60.271 60.271 58.526 1.745 RESID 63 (Q): CB 29.815 29.815 27.984 1.831 RESID 63 (Q): H 8.064 8.064 8.354 -0.290 RESID 64 (I): N 121.112 121.112 119.212 1.900 RESID 64 (I): HA 3.428 3.428 3.809 -0.381 RESID 64 (I): C 177.601 177.601 176.352 1.249 RESID 64 (I): CA 67.211 67.211 64.117 3.094 RESID 64 (I): CB 38.348 38.348 38.063 0.285 RESID 64 (I): H 8.421 8.421 7.405 1.016 RESID 65 (K): N 116.289 116.289 115.185 1.104 RESID 65 (K): HA 4.088 4.088 4.452 -0.364 RESID 65 (K): C 178.269 178.269 177.188 1.081 RESID 65 (K): CA 59.040 59.040 57.153 1.887 RESID 65 (K): CB 33.345 33.345 32.827 0.519 RESID 65 (K): H 8.016 8.016 7.529 0.487 RESID 66 (K): N 115.520 115.520 121.443 -5.923 RESID 66 (K): HA 4.324 4.324 4.244 0.080 RESID 66 (K): C 178.543 178.543 177.788 0.755 RESID 66 (K): CA 59.184 59.184 58.696 0.488 RESID 66 (K): CB 35.252 35.252 33.121 2.131 RESID 66 (K): H 7.764 7.764 8.222 -0.458 RESID 67 (E): N 115.048 115.048 116.829 -1.781 RESID 67 (E): HA 4.459 4.459 4.385 0.074 RESID 67 (E): C 175.334 175.334 175.631 -0.297 RESID 67 (E): CA 58.002 58.002 56.501 1.501 RESID 67 (E): CB 33.301 33.301 31.025 2.276 RESID 67 (E): H 8.331 8.331 8.253 0.078 RESID 68 (A): N 119.016 119.016 121.294 -2.278 RESID 68 (A): HA 5.003 5.003 4.669 0.334 RESID 68 (A): C 174.999 174.999 175.411 -0.412 RESID 68 (A): CA 50.847 50.847 50.706 0.141 RESID 68 (A): CB 23.074 23.074 21.584 1.490 RESID 68 (A): H 7.870 7.870 7.327 0.543 RESID 69 (R): N 122.196 122.196 120.180 2.016 RESID 69 (R): HA 4.382 4.382 4.633 -0.251 RESID 69 (R): C 173.247 173.247 174.163 -0.916 RESID 69 (R): CA 56.591 56.591 55.622 0.969 RESID 69 (R): CB 33.540 33.540 33.061 0.479 RESID 69 (R): H 8.562 8.562 8.515 0.047 RESID 70 (I): N 125.388 125.388 124.165 1.223 RESID 70 (I): HA 4.855 4.855 4.826 0.029 RESID 70 (I): C 174.775 174.775 174.911 -0.136 RESID 70 (I): CA 60.378 60.378 59.772 0.606 RESID 70 (I): CB 41.422 41.422 40.718 0.704 RESID 70 (I): H 8.211 8.211 8.359 -0.148 RESID 71 (N): N 126.356 126.356 123.565 2.791 RESID 71 (N): HA 5.169 5.169 5.000 0.169 RESID 71 (N): C 172.962 172.962 173.626 -0.664 RESID 71 (N): CA 52.569 52.569 51.951 0.618 RESID 71 (N): CB 42.743 42.743 41.170 1.573 RESID 71 (N): H 9.211 9.211 9.099 0.112 RESID 72 (V): N 119.007 119.007 124.566 -5.559 RESID 72 (V): HA 4.887 4.887 4.603 0.284 RESID 72 (V): C 175.226 175.226 175.802 -0.576 RESID 72 (V): CA 61.602 61.602 60.957 0.645 RESID 72 (V): CB 36.098 36.098 33.027 3.071 RESID 72 (V): H 8.300 8.300 8.581 -0.281 RESID 73 (T): N 123.404 123.404 123.633 -0.229 RESID 73 (T): HA 4.684 4.684 4.655 0.029 RESID 73 (T): C 171.621 171.621 172.357 -0.736 RESID 73 (T): CA 62.043 62.043 61.549 0.494 RESID 73 (T): CB 72.668 72.668 71.403 1.265 RESID 73 (T): H 8.601 8.601 9.246 -0.645 RESID 74 (A): N 129.797 129.797 128.914 0.883 RESID 74 (A): HA 5.725 5.725 5.260 0.465 RESID 74 (A): C 176.399 176.399 175.605 0.794 RESID 74 (A): CA 50.702 50.702 50.128 0.574 RESID 74 (A): CB 24.470 24.470 21.915 2.555 RESID 74 (A): H 10.017 10.017 9.085 0.932 RESID 75 (Y): N 119.098 119.098 119.984 -0.886 RESID 75 (Y): HA 4.612 4.612 5.157 -0.545 RESID 75 (Y): C 174.901 174.901 174.789 0.112 RESID 75 (Y): CA 59.532 59.532 57.314 2.218 RESID 75 (Y): CB 41.521 41.521 41.107 0.414 RESID 75 (Y): H 8.929 8.929 8.995 -0.066 RESID 76 (Q): N 130.882 130.882 124.720 6.162 RESID 76 (Q): HA 3.727 3.727 4.000 -0.273 RESID 76 (Q): C 176.768 176.768 176.000 0.768 RESID 76 (Q): CA 57.026 57.026 57.010 0.016 RESID 76 (Q): CB 27.602 27.602 27.389 0.213 RESID 76 (Q): H 10.082 10.082 9.390 0.692 RESID 77 (G): N 106.396 106.396 104.885 1.511 RESID 77 (G): C 173.173 173.173 173.142 0.031 RESID 77 (G): CA 46.664 46.664 45.315 1.349 RESID 77 (G): H 9.218 9.218 9.136 0.082 RESID 78 (K): N 121.088 121.088 119.683 1.405 RESID 78 (K): HA 4.891 4.891 4.953 -0.062 RESID 78 (K): C 175.585 175.585 174.326 1.259 RESID 78 (K): CA 56.458 56.458 54.257 2.201 RESID 78 (K): CB 33.459 33.459 34.810 -1.351 RESID 78 (K): H 7.964 7.964 7.463 0.501 RESID 79 (V): N 122.912 122.912 120.765 2.147 RESID 79 (V): HA 4.309 4.309 4.958 -0.649 RESID 79 (V): C 172.662 172.662 173.150 -0.488 RESID 79 (V): CA 62.667 62.667 59.544 3.123 RESID 79 (V): CB 35.267 35.267 35.441 -0.174 RESID 79 (V): H 8.898 8.898 8.548 0.350 RESID 80 (L): N 131.036 131.036 129.555 1.481 RESID 80 (L): HA 4.937 4.937 5.575 -0.638 RESID 80 (L): C 174.406 174.406 174.099 0.307 RESID 80 (L): CA 54.962 54.962 53.162 1.800 RESID 80 (L): CB 45.283 45.283 45.863 -0.580 RESID 80 (L): H 9.508 9.508 9.276 0.232 RESID 81 (L): N 124.583 124.583 126.781 -2.198 RESID 81 (L): HA 4.888 4.888 5.634 -0.746 RESID 81 (L): C 174.480 174.480 175.197 -0.717 RESID 81 (L): CA 53.850 53.850 53.412 0.438 RESID 81 (L): CB 44.127 44.127 46.385 -2.258 RESID 81 (L): H 8.364 8.364 9.292 -0.928 RESID 82 (V): N 113.407 113.407 117.500 -4.093 RESID 82 (V): HA 4.131 4.131 5.521 -1.390 RESID 82 (V): C 173.952 173.952 174.618 -0.666 RESID 82 (V): CA 58.973 58.973 58.977 -0.004 RESID 82 (V): CB 35.546 35.546 35.360 0.186 RESID 82 (V): H 8.180 8.180 8.524 -0.344 RESID 83 (G): N 107.677 107.677 110.665 -2.988 RESID 83 (G): C 174.886 174.886 172.071 2.815 RESID 83 (G): CA 44.504 44.504 44.857 -0.353 RESID 83 (G): H 9.662 9.662 8.367 1.295 RESID 84 (Q): N 123.584 123.584 119.560 4.024 RESID 84 (Q): C 174.350 174.350 175.539 -1.189 RESID 84 (Q): CA 56.850 56.850 53.997 2.853 RESID 84 (Q): CB 33.853 33.853 30.640 3.213 RESID 84 (Q): H 9.057 9.057 8.782 0.275 RESID 85 (S): N 114.430 114.430 117.189 -2.759 RESID 85 (S): CA 62.782 62.782 57.155 5.627 RESID 85 (S): CB 67.222 67.222 63.031 4.191 RESID 85 (S): H 8.366 8.366 8.076 0.290 RESID 86 (P): HA 4.354 4.354 4.410 -0.056 RESID 86 (P): C 175.810 175.810 176.173 -0.363 RESID 86 (P): CA 65.003 65.003 63.371 1.632 RESID 86 (P): CB 33.354 33.354 32.206 1.148 RESID 87 (N): N 112.562 112.562 116.579 -4.017 RESID 87 (N): HA 4.898 4.898 4.845 0.053 RESID 87 (N): C 175.699 175.699 174.541 1.158 RESID 87 (N): CA 53.244 53.244 52.283 0.961 RESID 87 (N): CB 42.290 42.290 41.125 1.165 RESID 87 (N): H 7.400 7.400 7.680 -0.280 RESID 88 (A): N 127.024 127.024 126.576 0.448 RESID 88 (A): HA 4.042 4.042 4.107 -0.065 RESID 88 (A): C 179.540 179.540 178.756 0.784 RESID 88 (A): CA 55.607 55.607 54.629 0.978 RESID 88 (A): CB 19.528 19.528 19.289 0.239 RESID 88 (A): H 9.111 9.111 8.762 0.349 RESID 89 (E): N 120.709 120.709 119.111 1.598 RESID 89 (E): HA 4.060 4.060 3.997 0.063 RESID 89 (E): C 179.667 179.667 178.735 0.932 RESID 89 (E): CA 60.707 60.707 59.449 1.258 RESID 89 (E): CB 29.721 29.721 29.017 0.704 RESID 89 (E): H 8.527 8.527 8.052 0.475 RESID 90 (L): N 119.223 119.223 119.946 -0.723 RESID 90 (L): HA 3.940 3.940 3.962 -0.022 RESID 90 (L): C 178.643 178.643 179.179 -0.536 RESID 90 (L): CA 58.650 58.650 57.657 0.993 RESID 90 (L): CB 41.765 41.765 41.828 -0.063 RESID 90 (L): H 7.949 7.949 7.544 0.405 RESID 91 (S): N 112.668 112.668 115.064 -2.396 RESID 91 (S): HA 3.942 3.942 4.107 -0.165 RESID 91 (S): C 175.678 175.678 176.347 -0.669 RESID 91 (S): CA 61.372 61.372 61.933 -0.561 RESID 91 (S): CB 63.564 63.564 62.705 0.859 RESID 91 (S): H 6.922 6.922 7.528 -0.606 RESID 92 (A): N 122.203 122.203 124.346 -2.143 RESID 92 (A): HA 3.862 3.862 4.112 -0.250 RESID 92 (A): C 180.831 180.831 178.918 1.913 RESID 92 (A): CA 56.045 56.045 54.961 1.084 RESID 92 (A): CB 18.894 18.894 18.216 0.678 RESID 92 (A): H 7.787 7.787 8.519 -0.732 RESID 93 (R): N 120.613 120.613 119.586 1.027 RESID 93 (R): HA 4.026 4.026 4.025 0.001 RESID 93 (R): C 177.924 177.924 178.104 -0.180 RESID 93 (R): CA 60.429 60.429 59.207 1.222 RESID 93 (R): CB 31.583 31.583 30.192 1.391 RESID 93 (R): H 8.112 8.112 8.389 -0.277 RESID 94 (A): N 121.200 121.200 122.330 -1.130 RESID 94 (A): HA 3.754 3.754 3.942 -0.188 RESID 94 (A): C 178.440 178.440 179.055 -0.615 RESID 94 (A): CA 56.029 56.029 55.357 0.672 RESID 94 (A): CB 19.176 19.176 18.137 1.039 RESID 94 (A): H 8.101 8.101 8.236 -0.135 RESID 95 (K): N 116.685 116.685 119.136 -2.451 RESID 95 (K): HA 3.641 3.641 3.863 -0.222 RESID 95 (K): C 177.153 177.153 178.726 -1.573 RESID 95 (K): CA 61.094 61.094 59.759 1.335 RESID 95 (K): CB 33.135 33.135 32.328 0.807 RESID 95 (K): H 7.599 7.599 7.878 -0.279 RESID 96 (Q): N 118.337 118.337 117.045 1.292 RESID 96 (Q): HA 3.946 3.946 4.075 -0.129 RESID 96 (Q): C 179.334 179.334 178.782 0.552 RESID 96 (Q): CA 59.940 59.940 58.509 1.431 RESID 96 (Q): CB 29.294 29.294 28.528 0.766 RESID 96 (Q): H 7.754 7.754 7.892 -0.138 RESID 97 (I): N 120.633 120.633 120.097 0.536 RESID 97 (I): C 179.622 179.622 177.808 1.814 RESID 97 (I): CA 66.266 66.266 62.078 4.188 RESID 97 (I): CB 39.275 39.275 36.598 2.677 RESID 97 (I): H 8.566 8.566 8.185 0.381 RESID 98 (A): N 122.084 122.084 122.166 -0.082 RESID 98 (A): HA 3.883 3.883 4.045 -0.162 RESID 98 (A): C 177.663 177.663 179.085 -1.422 RESID 98 (A): CA 56.537 56.537 54.962 1.575 RESID 98 (A): CB 20.412 20.412 19.389 1.023 RESID 98 (A): H 8.268 8.268 8.161 0.107 RESID 99 (M): N 112.053 112.053 115.016 -2.963 RESID 99 (M): HA 3.886 3.886 4.459 -0.573 RESID 99 (M): C 177.095 177.095 177.960 -0.865 RESID 99 (M): CA 58.750 58.750 57.228 1.522 RESID 99 (M): CB 34.591 34.591 33.794 0.797 RESID 100 (G): N 104.372 104.372 109.134 -4.762 RESID 100 (G): C 174.134 174.134 173.703 0.431 RESID 100 (G): CA 45.739 45.739 45.194 0.545 RESID 100 (G): H 7.509 7.509 7.852 -0.343 RESID 101 (V): N 122.787 122.787 121.972 0.815 RESID 101 (V): HA 3.795 3.795 4.197 -0.402 RESID 101 (V): C 175.927 175.927 174.510 1.417 RESID 101 (V): CA 63.507 63.507 62.076 1.431 RESID 101 (V): CB 32.522 32.522 32.905 -0.383 RESID 101 (V): H 7.289 7.289 8.191 -0.902 RESID 102 (D): N 129.235 129.235 126.619 2.616 RESID 102 (D): HA 4.265 4.265 4.691 -0.426 RESID 102 (D): C 175.482 175.482 175.770 -0.288 RESID 102 (D): CA 57.152 57.152 54.295 2.857 RESID 102 (D): CB 41.565 41.565 41.393 0.172 RESID 102 (D): H 8.546 8.546 8.565 -0.019 RESID 103 (G): N 113.812 113.812 106.662 7.150 RESID 103 (G): C 173.605 173.605 173.455 0.150 RESID 103 (G): CA 45.623 45.623 45.367 0.256 RESID 103 (G): H 8.500 8.500 8.121 0.379 RESID 104 (A): N 122.115 122.115 123.643 -1.528 RESID 104 (A): HA 4.270 4.270 4.158 0.112 RESID 104 (A): C 175.845 175.845 176.949 -1.104 RESID 104 (A): CA 52.204 52.204 52.265 -0.061 RESID 104 (A): CB 19.199 19.199 18.781 0.418 RESID 104 (A): H 7.714 7.714 7.842 -0.128 RESID 105 (N): N 123.360 123.360 123.278 0.082 RESID 105 (N): HA 4.791 4.791 4.764 0.027 RESID 105 (N): C 176.087 176.087 175.104 0.983 RESID 105 (N): CA 55.426 55.426 54.561 0.865 RESID 105 (N): CB 40.684 40.684 40.128 0.556 RESID 105 (N): H 9.144 9.144 8.408 0.736 RESID 106 (E): N 118.819 118.819 118.828 -0.009 RESID 106 (E): HA 4.877 4.877 4.555 0.322 RESID 106 (E): C 174.076 174.076 174.356 -0.280 RESID 106 (E): CA 56.775 56.775 54.945 1.830 RESID 106 (E): CB 34.853 34.853 32.651 2.202 RESID 106 (E): H 7.725 7.725 8.208 -0.483 RESID 107 (V): N 122.777 122.777 117.721 5.056 RESID 107 (V): C 174.360 174.360 174.714 -0.354 RESID 107 (V): CA 61.740 61.740 60.265 1.475 RESID 107 (V): CB 35.769 35.769 33.423 2.346 RESID 107 (V): H 8.681 8.681 8.190 0.491 RESID 108 (Y): N 128.545 128.545 125.511 3.034 RESID 108 (Y): C 174.442 174.442 174.141 0.301 RESID 108 (Y): CA 57.327 57.327 56.731 0.596 RESID 108 (Y): CB 40.611 40.611 40.141 0.470 RESID 108 (Y): H 9.594 9.594 9.000 0.594 RESID 109 (N): N 121.787 121.787 122.292 -0.505 RESID 109 (N): HA 4.892 4.892 5.734 -0.842 RESID 109 (N): C 174.608 174.608 174.598 0.010 RESID 109 (N): CA 52.984 52.984 51.617 1.367 RESID 109 (N): CB 39.208 39.208 41.186 -1.978 RESID 109 (N): H 8.899 8.899 8.768 0.131 RESID 110 (E): N 126.212 126.212 124.403 1.809 RESID 110 (E): C 174.859 174.859 175.129 -0.270 RESID 110 (E): CA 54.985 54.985 55.008 -0.023 RESID 110 (E): CB 30.059 30.059 32.261 -2.202 RESID 110 (E): H 8.586 8.586 8.914 -0.328 RESID 111 (I): N 120.638 120.638 124.847 -4.209 RESID 111 (I): HA 3.385 3.385 4.713 -1.328 RESID 111 (I): C 177.395 177.395 176.518 0.877 RESID 111 (I): CA 64.041 64.041 58.516 5.525 RESID 111 (I): CB 38.786 38.786 39.184 -0.398 RESID 111 (I): H 7.510 7.510 8.766 -1.256 RESID 112 (R): N 128.288 128.288 124.482 3.806 RESID 112 (R): C 175.255 175.255 176.857 -1.602 RESID 112 (R): CA 53.742 53.742 58.219 -4.477 RESID 112 (R): CB 31.351 31.351 30.494 0.857 RESID 112 (R): H 8.382 8.382 8.641 -0.259 RESID 113 (Q): N 121.245 121.245 119.198 2.047 RESID 113 (Q): HA 4.960 4.960 4.421 0.539 RESID 113 (Q): C 176.722 176.722 174.140 2.582 RESID 113 (Q): CA 56.227 56.227 55.273 0.954 RESID 113 (Q): CB 29.898 29.898 29.313 0.585 RESID 113 (Q): H 8.565 8.565 7.905 0.660 RESID 114 (G): N 115.185 115.185 112.835 2.350 RESID 114 (G): C 171.061 171.061 173.853 -2.792 RESID 114 (G): CA 45.317 45.317 45.470 -0.153 RESID 114 (G): H 8.151 8.151 8.329 -0.178 RESID 115 (Q): N 115.852 115.852 120.885 -5.033 RESID 115 (Q): HA 4.484 4.484 4.756 -0.272 RESID 115 (Q): CA 54.033 54.033 54.381 -0.348 RESID 115 (Q): CB 29.558 29.558 28.825 0.734 RESID 115 (Q): H 7.903 7.903 8.474 -0.571 RESID 116 (P): C 177.337 177.337 176.173 1.164 RESID 116 (P): CA 64.336 64.336 62.654 1.682 RESID 116 (P): CB 33.714 33.714 30.843 2.871 RESID 117 (I): N 118.035 118.035 120.902 -2.867 RESID 117 (I): HA 4.245 4.245 3.884 0.361 RESID 117 (I): C 175.481 175.481 176.772 -1.291 RESID 117 (I): CA 62.714 62.714 62.594 0.120 RESID 117 (I): CB 39.312 39.312 38.359 0.953 RESID 117 (I): H 7.235 7.235 8.206 -0.971 RESID 118 (G): N 106.683 106.683 104.076 2.607 RESID 118 (G): C 174.367 174.367 174.253 0.114 RESID 118 (G): CA 44.869 44.869 44.697 0.173 RESID 118 (G): H 8.117 8.117 7.623 0.494 RESID 119 (L): N 118.761 118.761 122.667 -3.906 RESID 119 (L): HA 4.072 4.072 4.238 -0.166 RESID 119 (L): C 180.666 180.666 178.746 1.920 RESID 119 (L): CA 58.816 58.816 56.944 1.872 RESID 119 (L): CB 43.027 43.027 41.738 1.289 RESID 119 (L): H 8.388 8.388 8.411 -0.023 RESID 120 (G): N 109.088 109.088 108.192 0.896 RESID 120 (G): C 177.039 177.039 175.916 1.123 RESID 120 (G): CA 47.986 47.986 47.340 0.646 RESID 120 (G): H 8.921 8.921 8.599 0.322 RESID 121 (E): N 123.826 123.826 121.797 2.029 RESID 121 (E): HA 4.127 4.127 4.150 -0.023 RESID 121 (E): C 178.795 178.795 178.536 0.259 RESID 121 (E): CA 60.744 60.744 58.806 1.938 RESID 121 (E): CB 30.620 30.620 28.855 1.765 RESID 121 (E): H 8.173 8.173 8.644 -0.471 RESID 122 (A): N 122.626 122.626 123.125 -0.499 RESID 122 (A): HA 4.205 4.205 4.069 0.136 RESID 122 (A): C 180.721 180.721 179.832 0.889 RESID 122 (A): CA 56.059 56.059 54.944 1.115 RESID 122 (A): CB 19.080 19.080 18.369 0.711 RESID 122 (A): H 8.443 8.443 7.740 0.703 RESID 123 (S): N 114.755 114.755 114.784 -0.029 RESID 123 (S): HA 4.381 4.381 4.154 0.227 RESID 123 (S): C 177.353 177.353 176.866 0.487 RESID 123 (S): CA 62.656 62.656 62.765 -0.109 RESID 123 (S): CB 63.438 63.438 62.749 0.689 RESID 123 (S): H 8.349 8.349 8.321 0.028 RESID 124 (N): N 122.791 122.791 120.026 2.765 RESID 124 (N): HA 4.669 4.669 4.651 0.018 RESID 124 (N): C 176.973 176.973 177.153 -0.180 RESID 124 (N): CA 57.570 57.570 55.823 1.747 RESID 124 (N): CB 39.520 39.520 38.584 0.936 RESID 124 (N): H 7.759 7.759 7.703 0.056 RESID 125 (D): N 121.109 121.109 120.824 0.285 RESID 125 (D): HA 4.448 4.448 4.359 0.089 RESID 125 (D): C 178.314 178.314 178.483 -0.169 RESID 125 (D): CA 58.905 58.905 57.821 1.084 RESID 125 (D): CB 40.895 40.895 40.811 0.084 RESID 125 (D): H 8.176 8.176 8.564 -0.388 RESID 126 (T): N 115.915 115.915 116.730 -0.815 RESID 126 (T): HA 3.987 3.987 3.990 -0.003 RESID 126 (T): C 176.741 176.741 176.615 0.126 RESID 126 (T): CA 67.650 67.650 66.885 0.765 RESID 126 (T): CB 69.683 69.683 68.722 0.960 RESID 126 (T): H 7.896 7.896 8.241 -0.345 RESID 127 (W): N 124.991 124.991 124.022 0.969 RESID 127 (W): HA 4.431 4.431 4.254 0.177 RESID 127 (W): C 178.246 178.246 177.946 0.300 RESID 127 (W): CA 61.962 61.962 59.924 2.038 RESID 127 (W): CB 29.875 29.875 29.744 0.131 RESID 127 (W): H 7.885 7.885 7.965 -0.080 RESID 128 (I): N 121.564 121.564 120.062 1.502 RESID 128 (I): HA 3.294 3.294 3.056 0.238 RESID 128 (I): C 177.992 177.992 178.112 -0.120 RESID 128 (I): CA 67.452 67.452 65.932 1.520 RESID 128 (I): CB 38.461 38.461 37.930 0.531 RESID 128 (I): H 8.767 8.767 8.628 0.139 RESID 129 (T): N 118.077 118.077 116.115 1.962 RESID 129 (T): HA 3.450 3.450 3.917 -0.467 RESID 129 (T): C 175.846 175.846 176.623 -0.777 RESID 129 (T): CA 68.366 68.366 67.408 0.958 RESID 129 (T): CB 69.176 69.176 68.656 0.520 RESID 129 (T): H 8.748 8.748 8.493 0.255 RESID 130 (T): N 116.905 116.905 117.976 -1.071 RESID 130 (T): HA 3.783 3.783 3.996 -0.213 RESID 130 (T): C 176.583 176.583 175.963 0.620 RESID 130 (T): CA 67.805 67.805 67.532 0.273 RESID 130 (T): CB 69.648 69.648 68.784 0.864 RESID 130 (T): H 8.059 8.059 8.125 -0.066 RESID 131 (K): N 124.221 124.221 121.937 2.284 RESID 131 (K): HA 3.904 3.904 3.945 -0.041 RESID 131 (K): C 179.483 179.483 178.746 0.737 RESID 131 (K): CA 59.847 59.847 59.360 0.487 RESID 131 (K): CB 32.891 32.891 31.606 1.285 RESID 131 (K): H 8.146 8.146 7.899 0.247 RESID 132 (V): N 120.235 120.235 116.081 4.154 RESID 132 (V): HA 3.349 3.349 3.660 -0.311 RESID 132 (V): C 178.101 178.101 177.542 0.559 RESID 132 (V): CA 68.299 68.299 66.327 1.972 RESID 132 (V): CB 32.609 32.609 31.575 1.034 RESID 132 (V): H 9.176 9.176 7.860 1.316 RESID 133 (R): N 117.544 117.544 119.794 -2.250 RESID 133 (R): HA 3.797 3.797 4.054 -0.257 RESID 133 (R): C 178.925 178.925 178.361 0.564 RESID 133 (R): CA 61.552 61.552 59.361 2.191 RESID 133 (R): CB 31.128 31.128 29.709 1.419 RESID 133 (R): H 8.690 8.690 8.041 0.649 RESID 134 (S): N 113.254 113.254 116.598 -3.344 RESID 134 (S): HA 4.210 4.210 4.184 0.026 RESID 134 (S): C 176.870 176.870 177.048 -0.178 RESID 134 (S): CA 62.751 62.751 61.943 0.808 RESID 134 (S): CB 63.623 63.623 62.630 0.993 RESID 134 (S): H 8.074 8.074 8.545 -0.471 RESID 135 (Q): N 120.359 120.359 119.820 0.539 RESID 135 (Q): HA 4.130 4.130 4.067 0.063 RESID 135 (Q): C 179.464 179.464 178.280 1.184 RESID 135 (Q): CA 58.853 58.853 58.516 0.337 RESID 135 (Q): CB 29.922 29.922 28.856 1.066 RESID 135 (Q): H 7.944 7.944 7.781 0.163 RESID 136 (L): N 120.435 120.435 119.777 0.658 RESID 136 (L): C 178.802 178.802 179.505 -0.703 RESID 136 (L): CA 59.153 59.153 57.866 1.287 RESID 136 (L): CB 42.362 42.362 42.510 -0.148 RESID 136 (L): H 8.456 8.456 7.763 0.693 RESID 137 (L): N 116.989 116.989 116.627 0.362 RESID 137 (L): HA 4.189 4.189 4.395 -0.206 RESID 137 (L): C 178.647 178.647 178.807 -0.160 RESID 137 (L): CA 58.269 58.269 56.663 1.606 RESID 137 (L): CB 43.184 43.184 41.822 1.362 RESID 137 (L): H 7.714 7.714 8.493 -0.779 RESID 138 (T): N 107.380 107.380 112.210 -4.830 RESID 138 (T): HA 4.276 4.276 4.159 0.117 RESID 138 (T): C 174.668 174.668 174.387 0.281 RESID 138 (T): CA 63.230 63.230 64.306 -1.076 RESID 138 (T): CB 70.329 70.329 69.185 1.144 RESID 138 (T): H 7.450 7.450 7.676 -0.226 RESID 139 (S): N 115.703 115.703 116.511 -0.808 RESID 139 (S): HA 4.486 4.486 4.528 -0.042 RESID 139 (S): C 175.546 175.546 174.233 1.313 RESID 139 (S): CA 58.670 58.670 58.374 0.296 RESID 139 (S): CB 65.182 65.182 64.399 0.783 RESID 139 (S): H 7.221 7.221 7.427 -0.206 RESID 140 (D): N 126.239 126.239 123.911 2.328 RESID 140 (D): HA 4.566 4.566 4.471 0.095 RESID 140 (D): C 176.755 176.755 176.728 0.027 RESID 140 (D): CA 56.569 56.569 56.076 0.493 RESID 140 (D): CB 41.422 41.422 40.913 0.510 RESID 140 (D): H 8.824 8.824 8.742 0.082 RESID 141 (L): N 117.979 117.979 118.175 -0.196 RESID 141 (L): HA 4.225 4.225 4.281 -0.056 RESID 141 (L): C 176.879 176.879 176.691 0.188 RESID 141 (L): CA 56.843 56.843 54.957 1.886 RESID 141 (L): CB 44.608 44.608 42.175 2.433 RESID 141 (L): H 8.134 8.134 7.657 0.477 RESID 142 (V): N 112.212 112.212 121.230 -9.018 RESID 142 (V): HA 4.456 4.456 4.089 0.367 RESID 142 (V): C 175.487 175.487 175.113 0.374 RESID 142 (V): CA 61.586 61.586 60.956 0.630 RESID 142 (V): CB 34.917 34.917 30.782 4.135 RESID 142 (V): H 7.050 7.050 7.278 -0.228 RESID 143 (K): N 125.343 125.343 127.919 -2.576 RESID 143 (K): C 177.272 177.272 177.209 0.063 RESID 143 (K): CA 57.832 57.832 57.005 0.827 RESID 143 (K): CB 33.036 33.036 32.799 0.237 RESID 143 (K): H 8.486 8.486 7.573 0.913 RESID 144 (S): N 119.014 119.014 116.518 2.496 RESID 144 (S): C 175.271 175.271 175.343 -0.072 RESID 144 (S): CA 61.452 61.452 60.955 0.497 RESID 144 (S): CB 63.947 63.947 63.178 0.769 RESID 144 (S): H 8.516 8.516 8.662 -0.146 RESID 145 (S): N 115.671 115.671 118.247 -2.576 RESID 145 (S): HA 4.371 4.371 4.478 -0.107 RESID 145 (S): C 174.636 174.636 173.737 0.899 RESID 145 (S): CA 60.795 60.795 58.702 2.093 RESID 145 (S): CB 64.536 64.536 61.924 2.612 RESID 145 (S): H 8.111 8.111 8.366 -0.255 RESID 146 (N): N 120.680 120.680 119.411 1.269 RESID 146 (N): HA 4.924 4.924 4.869 0.055 RESID 146 (N): C 173.188 173.188 174.582 -1.394 RESID 146 (N): CA 53.982 53.982 53.550 0.432 RESID 146 (N): CB 39.738 39.738 40.072 -0.334 RESID 146 (N): H 8.301 8.301 8.157 0.144 RESID 147 (V): N 117.770 117.770 118.836 -1.066 RESID 147 (V): HA 4.583 4.583 4.739 -0.156 RESID 147 (V): C 174.671 174.671 175.139 -0.468 RESID 147 (V): CA 62.228 62.228 60.700 1.528 RESID 147 (V): CB 35.257 35.257 33.165 2.092 RESID 147 (V): H 7.519 7.519 7.842 -0.323 RESID 148 (K): N 128.488 128.488 124.963 3.525 RESID 148 (K): HA 4.608 4.608 4.588 0.020 RESID 148 (K): C 174.586 174.586 174.717 -0.131 RESID 148 (K): CA 55.919 55.919 54.388 1.531 RESID 148 (K): CB 35.958 35.958 34.000 1.958 RESID 148 (K): H 8.852 8.852 8.892 -0.040 RESID 149 (V): N 124.716 124.716 124.712 0.004 RESID 149 (V): HA 4.738 4.738 5.323 -0.585 RESID 149 (V): C 175.194 175.194 175.087 0.107 RESID 149 (V): CA 61.916 61.916 60.195 1.721 RESID 149 (V): CB 35.831 35.831 34.153 1.678 RESID 149 (V): H 8.398 8.398 8.540 -0.142 RESID 150 (T): N 122.209 122.209 124.989 -2.780 RESID 150 (T): HA 4.481 4.481 4.705 -0.224 RESID 150 (T): C 171.249 171.249 172.936 -1.687 RESID 150 (T): CA 62.736 62.736 61.391 1.345 RESID 150 (T): CB 72.174 72.174 71.581 0.593 RESID 150 (T): H 8.568 8.568 8.972 -0.404 RESID 151 (T): N 123.096 123.096 123.796 -0.700 RESID 151 (T): HA 5.444 5.444 5.251 0.193 RESID 151 (T): C 173.987 173.987 173.698 0.289 RESID 151 (T): CA 63.147 63.147 61.003 2.144 RESID 151 (T): CB 70.199 70.199 70.086 0.113 RESID 151 (T): H 7.918 7.918 8.527 -0.609 RESID 152 (E): N 126.410 126.410 123.151 3.259 RESID 152 (E): CA 55.349 55.349 54.981 0.368 RESID 152 (E): CB 34.084 34.084 32.749 1.335 RESID 152 (E): H 9.248 9.248 9.055 0.193 RESID 153 (N): HA 4.427 4.427 4.277 0.150 RESID 153 (N): C 176.914 176.914 175.354 1.560 RESID 153 (N): CA 53.304 53.304 54.379 -1.075 RESID 153 (N): CB 38.376 38.376 38.188 0.188 RESID 154 (G): N 105.279 105.279 101.352 3.927 RESID 154 (G): C 170.905 170.905 173.483 -2.578 RESID 154 (G): CA 46.791 46.791 45.228 1.562 RESID 154 (G): H 9.426 9.426 8.340 1.086 RESID 155 (E): N 122.830 122.830 121.580 1.250 RESID 155 (E): C 173.770 173.770 175.394 -1.624 RESID 155 (E): CA 55.292 55.292 55.607 -0.315 RESID 155 (E): CB 31.208 31.208 30.491 0.717 RESID 155 (E): H 7.742 7.742 7.842 -0.100 RESID 156 (V): N 127.366 127.366 124.523 2.843 RESID 156 (V): HA 4.357 4.357 4.752 -0.395 RESID 156 (V): C 173.759 173.759 174.708 -0.949 RESID 156 (V): CA 62.607 62.607 61.723 0.884 RESID 156 (V): CB 34.441 34.441 33.134 1.307 RESID 156 (V): H 8.452 8.452 8.882 -0.430 RESID 157 (F): N 125.804 125.804 124.796 1.008 RESID 157 (F): C 175.407 175.407 174.602 0.805 RESID 157 (F): CA 56.953 56.953 56.170 0.783 RESID 157 (F): CB 42.634 42.634 42.604 0.030 RESID 157 (F): H 9.672 9.672 9.210 0.462 RESID 158 (L): N 119.140 119.140 122.362 -3.222 RESID 158 (L): C 174.102 174.102 175.651 -1.549 RESID 158 (L): CA 53.165 53.165 53.490 -0.325 RESID 158 (L): CB 46.561 46.561 46.292 0.269 RESID 158 (L): H 7.509 7.509 8.991 -1.482 RESID 159 (M): N 119.471 119.471 121.242 -1.771 RESID 159 (M): HA 4.143 4.143 4.657 -0.514 RESID 159 (M): C 173.915 173.915 174.247 -0.332 RESID 159 (M): CA 54.937 54.937 54.400 0.537 RESID 159 (M): CB 39.588 39.588 36.922 2.666 RESID 160 (G): N 108.581 108.581 110.150 -1.569 RESID 160 (G): C 171.109 171.109 171.768 -0.659 RESID 160 (G): CA 45.663 45.663 44.781 0.882 RESID 160 (G): H 8.259 8.259 8.072 0.187 RESID 161 (L): N 124.573 124.573 122.555 2.018 RESID 161 (L): HA 5.339 5.339 4.951 0.388 RESID 161 (L): C 175.915 175.915 175.615 0.300 RESID 161 (L): CA 55.199 55.199 53.989 1.210 RESID 161 (L): CB 44.401 44.401 42.990 1.411 RESID 161 (L): H 7.557 7.557 8.068 -0.511 RESID 162 (V): N 116.068 116.068 117.966 -1.898 RESID 162 (V): HA 4.872 4.872 4.790 0.082 RESID 162 (V): C 176.196 176.196 174.419 1.777 RESID 162 (V): CA 59.465 59.465 58.968 0.497 RESID 162 (V): CB 38.054 38.054 34.831 3.223 RESID 162 (V): H 8.074 8.074 8.801 -0.727 RESID 163 (T): N 110.506 110.506 112.023 -1.517 RESID 163 (T): HA 4.904 4.904 4.702 0.203 RESID 163 (T): C 176.154 176.154 175.956 0.198 RESID 163 (T): CA 61.435 61.435 61.041 0.394 RESID 163 (T): CB 72.267 72.267 70.993 1.274 RESID 163 (T): H 8.404 8.404 8.855 -0.451 RESID 164 (E): N 120.861 120.861 120.655 0.206 RESID 164 (E): HA 3.834 3.834 4.181 -0.347 RESID 164 (E): C 179.011 179.011 179.036 -0.025 RESID 164 (E): CA 61.681 61.681 60.908 0.773 RESID 164 (E): CB 30.191 30.191 28.978 1.213 RESID 164 (E): H 9.096 9.096 9.011 0.085 RESID 165 (R): N 118.341 118.341 119.761 -1.420 RESID 165 (R): HA 4.021 4.021 3.982 0.039 RESID 165 (R): C 179.511 179.511 178.936 0.575 RESID 165 (R): CA 60.433 60.433 59.889 0.544 RESID 165 (R): CB 31.087 31.087 30.192 0.895 RESID 165 (R): H 8.291 8.291 7.827 0.464 RESID 166 (E): N 121.042 121.042 119.078 1.964 RESID 166 (E): HA 3.788 3.788 4.102 -0.314 RESID 166 (E): C 177.706 177.706 178.727 -1.021 RESID 166 (E): CA 59.949 59.949 59.489 0.460 RESID 166 (E): CB 31.872 31.872 29.085 2.787 RESID 166 (E): H 7.553 7.553 8.186 -0.633 RESID 167 (A): N 120.640 120.640 122.670 -2.030 RESID 167 (A): HA 3.272 3.272 4.125 -0.853 RESID 167 (A): C 180.024 180.024 179.402 0.622 RESID 167 (A): CA 55.641 55.641 55.389 0.252 RESID 167 (A): CB 21.064 21.064 18.618 2.446 RESID 167 (A): H 8.259 8.259 8.381 -0.122 RESID 168 (K): N 117.065 117.065 118.518 -1.453 RESID 168 (K): HA 3.973 3.973 3.971 0.002 RESID 168 (K): C 178.704 178.704 178.391 0.313 RESID 168 (K): CA 59.996 59.996 59.283 0.713 RESID 168 (K): CB 33.356 33.356 32.343 1.013 RESID 168 (K): H 7.535 7.535 8.542 -1.007 RESID 169 (A): N 120.746 120.746 122.693 -1.947 RESID 169 (A): HA 4.188 4.188 4.080 0.108 RESID 169 (A): C 179.694 179.694 179.046 0.648 RESID 169 (A): CA 55.795 55.795 54.889 0.906 RESID 169 (A): CB 19.795 19.795 18.240 1.555 RESID 169 (A): H 7.580 7.580 7.704 -0.124 RESID 170 (A): N 118.980 118.980 121.834 -2.854 RESID 170 (A): HA 3.865 3.865 3.903 -0.038 RESID 170 (A): C 178.507 178.507 179.170 -0.663 RESID 170 (A): CA 56.023 56.023 55.116 0.907 RESID 170 (A): CB 19.204 19.204 18.525 0.679 RESID 170 (A): H 8.769 8.769 8.337 0.432 RESID 171 (A): N 118.298 118.298 120.687 -2.389 RESID 171 (A): HA 3.869 3.869 3.971 -0.102 RESID 171 (A): C 179.203 179.203 179.264 -0.061 RESID 171 (A): CA 56.351 56.351 55.168 1.183 RESID 171 (A): CB 19.188 19.188 18.118 1.070 RESID 171 (A): H 7.925 7.925 8.270 -0.345 RESID 172 (D): N 118.848 118.848 119.890 -1.042 RESID 172 (D): HA 4.239 4.239 4.364 -0.125 RESID 172 (D): C 179.525 179.525 178.466 1.059 RESID 172 (D): CA 58.445 58.445 57.163 1.282 RESID 172 (D): CB 42.059 42.059 40.592 1.467 RESID 172 (D): H 8.117 8.117 7.972 0.145 RESID 173 (I): N 120.033 120.033 119.315 0.718 RESID 173 (I): HA 3.509 3.509 3.705 -0.196 RESID 173 (I): C 179.201 179.201 178.323 0.878 RESID 173 (I): CA 66.398 66.398 63.568 2.830 RESID 173 (I): CB 39.670 39.670 36.834 2.836 RESID 173 (I): H 8.240 8.240 8.256 -0.016 RESID 174 (A): N 120.173 120.173 120.721 -0.548 RESID 174 (A): HA 3.886 3.886 4.070 -0.184 RESID 174 (A): C 177.672 177.672 178.558 -0.886 RESID 174 (A): CA 56.380 56.380 54.749 1.631 RESID 174 (A): CB 20.197 20.197 18.327 1.870 RESID 174 (A): H 8.197 8.197 8.022 0.175 RESID 175 (S): N 108.010 108.010 113.835 -5.825 RESID 175 (S): C 174.965 174.965 175.820 -0.855 RESID 175 (S): CA 61.762 61.762 60.350 1.412 RESID 175 (S): CB 64.079 64.079 63.815 0.264 RESID 175 (S): H 7.974 7.974 7.622 0.352 RESID 176 (R): N 119.407 119.407 119.172 0.235 RESID 176 (R): HA 4.356 4.356 4.454 -0.098 RESID 176 (R): C 176.356 176.356 176.330 0.026 RESID 176 (R): CA 57.232 57.232 55.612 1.620 RESID 176 (R): CB 31.991 31.991 30.427 1.564 RESID 176 (R): H 7.106 7.106 7.654 -0.548 RESID 177 (V): N 123.370 123.370 121.184 2.186 RESID 177 (V): HA 3.813 3.813 3.959 -0.146 RESID 177 (V): C 176.045 176.045 175.313 0.732 RESID 177 (V): CA 64.456 64.456 63.016 1.440 RESID 177 (V): CB 32.353 32.353 32.704 -0.351 RESID 177 (V): H 7.164 7.164 7.488 -0.324 RESID 178 (S): N 124.502 124.502 123.162 1.340 RESID 178 (S): HA 4.134 4.134 4.631 -0.497 RESID 178 (S): C 174.839 174.839 174.730 0.109 RESID 178 (S): CA 61.111 61.111 58.020 3.091 RESID 178 (S): CB 63.956 63.956 64.794 -0.838 RESID 178 (S): H 8.614 8.614 8.375 0.239 RESID 179 (G): N 113.033 113.033 108.956 4.077 RESID 179 (G): C 174.218 174.218 173.686 0.532 RESID 179 (G): CA 45.624 45.624 45.533 0.091 RESID 179 (G): H 8.641 8.641 8.741 -0.100 RESID 180 (V): N 120.308 120.308 119.677 0.631 RESID 180 (V): C 177.308 177.308 175.326 1.982 RESID 180 (V): CA 65.359 65.359 61.955 3.404 RESID 180 (V): CB 33.044 33.044 32.274 0.770 RESID 180 (V): H 7.420 7.420 7.749 -0.329 RESID 181 (K): N 128.378 128.378 127.623 0.755 RESID 181 (K): HA 4.248 4.248 4.360 -0.112 RESID 181 (K): CA 58.138 58.138 57.001 1.137 RESID 181 (K): CB 35.204 35.204 33.572 1.632 RESID 181 (K): H 9.219 9.219 8.453 0.766 RESID 182 (R): N 116.903 116.903 117.900 -0.997 RESID 182 (R): C 172.453 172.453 173.743 -1.290 RESID 182 (R): CA 56.369 56.369 54.854 1.515 RESID 182 (R): CB 34.045 34.045 34.492 -0.447 RESID 182 (R): H 7.368 7.368 7.772 -0.404 RESID 183 (V): N 124.241 124.241 124.986 -0.745 RESID 183 (V): HA 4.788 4.788 4.859 -0.071 RESID 183 (V): C 174.415 174.415 175.467 -1.052 RESID 183 (V): CA 61.776 61.776 61.184 0.592 RESID 183 (V): CB 35.232 35.232 35.012 0.220 RESID 183 (V): H 8.585 8.585 8.617 -0.032 RESID 184 (T): N 127.394 127.394 125.473 1.921 RESID 184 (T): C 173.659 173.659 173.278 0.381 RESID 184 (T): CA 62.080 62.080 61.561 0.519 RESID 184 (T): CB 70.757 70.757 70.348 0.409 RESID 184 (T): H 9.265 9.265 9.134 0.131 RESID 185 (T): N 116.034 116.034 119.678 -3.644 RESID 185 (T): HA 4.295 4.295 4.528 -0.233 RESID 185 (T): C 172.793 172.793 173.235 -0.442 RESID 185 (T): CA 60.672 60.672 60.621 0.051 RESID 185 (T): CB 70.517 70.517 69.939 0.578 RESID 185 (T): H 8.778 8.778 8.546 0.232 RESID 186 (A): N 128.899 128.899 130.627 -1.728 RESID 186 (A): HA 4.511 4.511 4.353 0.158 RESID 186 (A): C 176.369 176.369 175.803 0.566 RESID 186 (A): CA 51.345 51.345 50.434 0.912 RESID 186 (A): CB 18.315 18.315 18.755 -0.440 RESID 186 (A): H 8.417 8.417 8.047 0.370 RESID 187 (F): N 119.217 119.217 120.839 -1.622 RESID 187 (F): HA 4.752 4.752 4.538 0.214 RESID 187 (F): C 175.942 175.942 175.211 0.731 RESID 187 (F): CA 58.675 58.675 55.882 2.793 RESID 187 (F): CB 41.500 41.500 38.516 2.984 RESID 187 (F): H 8.001 8.001 6.612 1.389 RESID 188 (T): N 118.642 118.642 114.372 4.270 RESID 188 (T): HA 4.321 4.321 4.300 0.021 RESID 188 (T): C 172.658 172.658 173.248 -0.590 RESID 188 (T): CA 62.719 62.719 60.114 2.605 RESID 188 (T): CB 71.311 71.311 71.180 0.131 RESID 188 (T): H 8.827 8.827 7.794 1.033 RESID 189 (F): N 123.641 123.641 123.617 0.024 RESID 189 (F): HA 5.586 5.586 5.646 -0.060 RESID 189 (F): C 177.333 177.333 176.371 0.962 RESID 189 (F): CA 57.927 57.927 55.304 2.623 RESID 189 (F): CB 40.986 40.986 40.071 0.915 RESID 189 (F): H 8.584 8.584 8.439 0.145 RESID 190 (I): N 123.187 123.187 126.674 -3.487 RESID 190 (I): HA 4.072 4.072 4.009 0.063 RESID 190 (I): C 175.978 175.978 176.454 -0.476 RESID 190 (I): CA 61.931 61.931 61.666 0.265 RESID 190 (I): CB 40.896 40.896 37.600 3.296 RESID 190 (I): H 8.158 8.158 8.693 -0.535 RESID 191 (K): N 126.625 126.625 128.634 -2.009 RESID 191 (K): HA 4.395 4.395 3.915 0.480 RESID 191 (K): C 176.830 176.830 176.737 0.093 RESID 191 (K): CA 57.262 57.262 58.527 -1.265 RESID 191 (K): CB 34.168 34.168 31.620 2.548 RESID 191 (K): H 8.556 8.556 9.005 -0.449 RESID 192 (G): N 110.452 110.452 104.147 6.305 RESID 192 (G): C 174.485 174.485 173.451 1.034 RESID 192 (G): CA 46.216 46.216 44.755 1.461 RESID 192 (G): H 8.496 8.496 8.482 0.014 RESID 193 (G): N 109.018 109.018 108.324 0.694 RESID 193 (G): C 174.313 174.313 174.950 -0.637 RESID 193 (G): CA 46.237 46.237 44.752 1.485 RESID 193 (G): H 8.408 8.408 7.943 0.465 RESID 194 (L): N 121.462 121.462 121.029 0.433 RESID 194 (L): HA 4.305 4.305 4.496 -0.191 RESID 194 (L): C 177.477 177.477 177.101 0.376 RESID 194 (L): CA 56.150 56.150 54.398 1.752 RESID 194 (L): CB 43.316 43.316 41.406 1.910 RESID 194 (L): H 8.191 8.191 8.138 0.053 RESID 195 (E): N 121.232 121.232 122.839 -1.607 RESID 195 (E): HA 4.178 4.178 4.538 -0.360 RESID 195 (E): C 176.233 176.233 174.605 1.628 RESID 195 (E): CA 57.534 57.534 55.344 2.190 RESID 195 (E): CB 31.060 31.060 31.595 -0.535 RESID 195 (E): H 8.495 8.495 8.504 -0.009 N HA C CA CB H RESID 22 (A): -2.568 -0.178 0.002 1.664 0.312 -0.179 RESID 23 (A): -1.068 -0.363 -0.047 1.535 1.330 -0.171 RESID 24 (V): -6.695 -0.173 -0.055 1.965 3.734 -0.838 RESID 25 (V): -1.491 -0.124 0.962 0.903 2.840 0.368 RESID 26 (G): -2.323 ----- -0.376 0.887 ----- 0.895 RESID 27 (T): -6.907 0.027 -0.259 -0.013 2.339 -0.161 RESID 28 (A): -2.847 0.007 0.897 1.019 0.476 0.112 RESID 29 (A): -0.197 -0.349 1.258 1.932 -0.447 0.452 RESID 30 (V): -0.421 -0.297 0.769 2.273 0.305 -0.146 RESID 31 (G): -0.009 ----- -0.215 1.254 ----- -0.058 RESID 32 (T): -2.528 -0.144 -0.109 0.944 1.529 -0.192 RESID 33 (K): -0.856 -0.259 0.398 1.279 0.633 -0.015 RESID 34 (A): 3.110 -0.065 0.112 1.109 1.449 -0.160 RESID 35 (A): 0.261 -0.284 1.075 1.299 0.965 0.316 RESID 36 (T): -2.882 -0.197 0.575 0.819 2.153 -0.215 RESID 37 (D): 0.100 -0.136 ----- 1.342 0.651 0.164 RESID 38 (P): ----- -0.271 0.504 1.782 0.571 ----- RESID 39 (R): -0.515 0.073 -0.609 -0.475 1.147 0.562 RESID 40 (S): 1.357 0.113 -1.198 -1.277 1.146 -0.006 RESID 41 (V): 4.884 0.468 -0.198 -1.901 3.847 0.454 RESID 42 (G): 5.203 ----- -0.440 -0.122 ----- 0.256 RESID 43 (T): -0.485 0.058 0.618 0.018 2.842 0.075 RESID 44 (Q): -1.402 -0.200 1.286 0.063 -0.634 -0.067 RESID 45 (V): 7.265 -0.228 -0.063 1.929 1.300 0.412 RESID 46 (D): 0.925 -0.146 -0.005 1.540 -0.301 0.459 RESID 47 (D): -2.900 -0.179 -0.547 1.175 1.090 -0.282 RESID 48 (G): 0.017 ----- 0.662 0.891 ----- -0.004 RESID 49 (T): -0.312 -0.009 -0.386 0.710 0.014 -0.676 RESID 50 (L): 1.542 -0.094 -0.440 1.140 0.474 0.028 RESID 51 (E): -2.046 -0.417 -0.683 1.565 0.141 0.129 RESID 52 (V): 0.107 0.100 1.570 0.290 0.771 -0.713 RESID 53 (R): 0.347 0.047 1.993 1.403 2.857 0.227 RESID 54 (V): 3.858 -0.069 0.055 2.462 0.927 0.726 RESID 55 (N): -0.781 -0.006 1.181 1.187 1.252 0.401 RESID 56 (S): -1.273 -0.001 0.118 0.555 0.693 0.163 RESID 57 (A): 0.438 -0.044 1.363 1.661 0.844 -0.070 RESID 58 (L): -0.314 0.008 0.424 0.868 0.570 0.039 RESID 59 (S): 0.544 -0.131 -1.483 1.069 1.270 -0.169 RESID 60 (K): -2.517 -0.040 -0.437 -0.587 0.626 -0.250 RESID 61 (D): 0.794 -0.016 -1.605 0.894 2.534 -0.181 RESID 62 (E): -2.144 0.062 0.181 0.688 0.847 0.151 RESID 63 (Q): 0.782 0.015 -0.121 1.745 1.831 -0.290 RESID 64 (I): 1.900 -0.381 1.249 3.094 0.285 1.016 RESID 65 (K): 1.104 -0.364 1.081 1.887 0.519 0.487 RESID 66 (K): -5.923 0.080 0.755 0.488 2.131 -0.458 RESID 67 (E): -1.781 0.074 -0.297 1.501 2.276 0.078 RESID 68 (A): -2.278 0.334 -0.412 0.141 1.490 0.543 RESID 69 (R): 2.016 -0.251 -0.916 0.969 0.479 0.047 RESID 70 (I): 1.223 0.029 -0.136 0.606 0.704 -0.148 RESID 71 (N): 2.791 0.169 -0.664 0.618 1.573 0.112 RESID 72 (V): -5.559 0.284 -0.576 0.645 3.071 -0.281 RESID 73 (T): -0.229 0.029 -0.736 0.494 1.265 -0.645 RESID 74 (A): 0.883 0.465 0.794 0.574 2.555 0.932 RESID 75 (Y): -0.886 -0.545 0.112 2.218 0.414 -0.066 RESID 76 (Q): 6.162 -0.273 0.768 0.016 0.213 0.692 RESID 77 (G): 1.511 ----- 0.031 1.349 ----- 0.082 RESID 78 (K): 1.405 -0.062 1.259 2.201 -1.351 0.501 RESID 79 (V): 2.147 -0.649 -0.488 3.123 -0.174 0.350 RESID 80 (L): 1.481 -0.638 0.307 1.800 -0.580 0.232 RESID 81 (L): -2.198 -0.746 -0.717 0.438 -2.258 -0.928 RESID 82 (V): -4.093 -1.390 -0.666 -0.004 0.186 -0.344 RESID 83 (G): -2.988 ----- 2.815 -0.353 ----- 1.295 RESID 84 (Q): 4.024 ----- -1.189 2.853 3.213 0.275 RESID 85 (S): -2.759 ----- ----- 5.627 4.191 0.290 RESID 86 (P): ----- -0.056 -0.363 1.632 1.148 ----- RESID 87 (N): -4.017 0.053 1.158 0.961 1.165 -0.280 RESID 88 (A): 0.448 -0.065 0.784 0.978 0.239 0.349 RESID 89 (E): 1.598 0.063 0.932 1.258 0.704 0.475 RESID 90 (L): -0.723 -0.022 -0.536 0.993 -0.063 0.405 RESID 91 (S): -2.396 -0.165 -0.669 -0.561 0.859 -0.606 RESID 92 (A): -2.143 -0.250 1.913 1.084 0.678 -0.732 RESID 93 (R): 1.027 0.001 -0.180 1.222 1.391 -0.277 RESID 94 (A): -1.130 -0.188 -0.615 0.672 1.039 -0.135 RESID 95 (K): -2.451 -0.222 -1.573 1.335 0.807 -0.279 RESID 96 (Q): 1.292 -0.129 0.552 1.431 0.766 -0.138 RESID 97 (I): 0.536 ----- 1.814 4.188 2.677 0.381 RESID 98 (A): -0.082 -0.162 -1.422 1.575 1.023 0.107 RESID 99 (M): -2.963 -0.573 -0.865 1.522 0.797 ----- RESID 100 (G): -4.762 ----- 0.431 0.545 ----- -0.343 RESID 101 (V): 0.815 -0.402 1.417 1.431 -0.383 -0.902 RESID 102 (D): 2.616 -0.426 -0.288 2.857 0.172 -0.019 RESID 103 (G): 7.150 ----- 0.150 0.256 ----- 0.379 RESID 104 (A): -1.528 0.112 -1.104 -0.061 0.418 -0.128 RESID 105 (N): 0.082 0.027 0.983 0.865 0.556 0.736 RESID 106 (E): -0.009 0.322 -0.280 1.830 2.202 -0.483 RESID 107 (V): 5.056 ----- -0.354 1.475 2.346 0.491 RESID 108 (Y): 3.034 ----- 0.301 0.596 0.470 0.594 RESID 109 (N): -0.505 -0.842 0.010 1.367 -1.978 0.131 RESID 110 (E): 1.809 ----- -0.270 -0.023 -2.202 -0.328 RESID 111 (I): -4.209 -1.328 0.877 5.525 -0.398 -1.256 RESID 112 (R): 3.806 ----- -1.602 -4.477 0.857 -0.259 RESID 113 (Q): 2.047 0.539 2.582 0.954 0.585 0.660 RESID 114 (G): 2.350 ----- -2.792 -0.153 ----- -0.178 RESID 115 (Q): -5.033 -0.272 ----- -0.348 0.734 -0.571 RESID 116 (P): ----- ----- 1.164 1.682 2.871 ----- RESID 117 (I): -2.867 0.361 -1.291 0.120 0.953 -0.971 RESID 118 (G): 2.607 ----- 0.114 0.173 ----- 0.494 RESID 119 (L): -3.906 -0.166 1.920 1.872 1.289 -0.023 RESID 120 (G): 0.896 ----- 1.123 0.646 ----- 0.322 RESID 121 (E): 2.029 -0.023 0.259 1.938 1.765 -0.471 RESID 122 (A): -0.499 0.136 0.889 1.115 0.711 0.703 RESID 123 (S): -0.029 0.227 0.487 -0.109 0.689 0.028 RESID 124 (N): 2.765 0.018 -0.180 1.747 0.936 0.056 RESID 125 (D): 0.285 0.089 -0.169 1.084 0.084 -0.388 RESID 126 (T): -0.815 -0.003 0.126 0.765 0.960 -0.345 RESID 127 (W): 0.969 0.177 0.300 2.038 0.131 -0.080 RESID 128 (I): 1.502 0.238 -0.120 1.520 0.531 0.139 RESID 129 (T): 1.962 -0.467 -0.777 0.958 0.520 0.255 RESID 130 (T): -1.071 -0.213 0.620 0.273 0.864 -0.066 RESID 131 (K): 2.284 -0.041 0.737 0.487 1.285 0.247 RESID 132 (V): 4.154 -0.311 0.559 1.972 1.034 1.316 RESID 133 (R): -2.250 -0.257 0.564 2.191 1.419 0.649 RESID 134 (S): -3.344 0.026 -0.178 0.808 0.993 -0.471 RESID 135 (Q): 0.539 0.063 1.184 0.337 1.066 0.163 RESID 136 (L): 0.658 ----- -0.703 1.287 -0.148 0.693 RESID 137 (L): 0.362 -0.206 -0.160 1.606 1.362 -0.779 RESID 138 (T): -4.830 0.117 0.281 -1.076 1.144 -0.226 RESID 139 (S): -0.808 -0.042 1.313 0.296 0.783 -0.206 RESID 140 (D): 2.328 0.095 0.027 0.493 0.510 0.082 RESID 141 (L): -0.196 -0.056 0.188 1.886 2.433 0.477 RESID 142 (V): -9.018 0.367 0.374 0.630 4.135 -0.228 RESID 143 (K): -2.576 ----- 0.063 0.827 0.237 0.913 RESID 144 (S): 2.496 ----- -0.072 0.497 0.769 -0.146 RESID 145 (S): -2.576 -0.107 0.899 2.093 2.612 -0.255 RESID 146 (N): 1.269 0.055 -1.394 0.432 -0.334 0.144 RESID 147 (V): -1.066 -0.156 -0.468 1.528 2.092 -0.323 RESID 148 (K): 3.525 0.020 -0.131 1.531 1.958 -0.040 RESID 149 (V): 0.004 -0.585 0.107 1.721 1.678 -0.142 RESID 150 (T): -2.780 -0.224 -1.687 1.345 0.593 -0.404 RESID 151 (T): -0.700 0.193 0.289 2.144 0.113 -0.609 RESID 152 (E): 3.259 ----- ----- 0.368 1.335 0.193 RESID 153 (N): ----- 0.150 1.560 -1.075 0.188 ----- RESID 154 (G): 3.927 ----- -2.578 1.562 ----- 1.086 RESID 155 (E): 1.250 ----- -1.624 -0.315 0.717 -0.100 RESID 156 (V): 2.843 -0.395 -0.949 0.884 1.307 -0.430 RESID 157 (F): 1.008 ----- 0.805 0.783 0.030 0.462 RESID 158 (L): -3.222 ----- -1.549 -0.325 0.269 -1.482 RESID 159 (M): -1.771 -0.514 -0.332 0.537 2.666 ----- RESID 160 (G): -1.569 ----- -0.659 0.882 ----- 0.187 RESID 161 (L): 2.018 0.388 0.300 1.210 1.411 -0.511 RESID 162 (V): -1.898 0.082 1.777 0.497 3.223 -0.727 RESID 163 (T): -1.517 0.203 0.198 0.394 1.274 -0.451 RESID 164 (E): 0.206 -0.347 -0.025 0.773 1.213 0.085 RESID 165 (R): -1.420 0.039 0.575 0.544 0.895 0.464 RESID 166 (E): 1.964 -0.314 -1.021 0.460 2.787 -0.633 RESID 167 (A): -2.030 -0.853 0.622 0.252 2.446 -0.122 RESID 168 (K): -1.453 0.002 0.313 0.713 1.013 -1.007 RESID 169 (A): -1.947 0.108 0.648 0.906 1.555 -0.124 RESID 170 (A): -2.854 -0.038 -0.663 0.907 0.679 0.432 RESID 171 (A): -2.389 -0.102 -0.061 1.183 1.070 -0.345 RESID 172 (D): -1.042 -0.125 1.059 1.282 1.467 0.145 RESID 173 (I): 0.718 -0.196 0.878 2.830 2.836 -0.016 RESID 174 (A): -0.548 -0.184 -0.886 1.631 1.870 0.175 RESID 175 (S): -5.825 ----- -0.855 1.412 0.264 0.352 RESID 176 (R): 0.235 -0.098 0.026 1.620 1.564 -0.548 RESID 177 (V): 2.186 -0.146 0.732 1.440 -0.351 -0.324 RESID 178 (S): 1.340 -0.497 0.109 3.091 -0.838 0.239 RESID 179 (G): 4.077 ----- 0.532 0.091 ----- -0.100 RESID 180 (V): 0.631 ----- 1.982 3.404 0.770 -0.329 RESID 181 (K): 0.755 -0.112 ----- 1.137 1.632 0.766 RESID 182 (R): -0.997 ----- -1.290 1.515 -0.447 -0.404 RESID 183 (V): -0.745 -0.071 -1.052 0.592 0.220 -0.032 RESID 184 (T): 1.921 ----- 0.381 0.519 0.409 0.131 RESID 185 (T): -3.644 -0.233 -0.442 0.051 0.578 0.232 RESID 186 (A): -1.728 0.158 0.566 0.912 -0.440 0.370 RESID 187 (F): -1.622 0.214 0.731 2.793 2.984 1.389 RESID 188 (T): 4.270 0.021 -0.590 2.605 0.131 1.033 RESID 189 (F): 0.024 -0.060 0.962 2.623 0.915 0.145 RESID 190 (I): -3.487 0.063 -0.476 0.265 3.296 -0.535 RESID 191 (K): -2.009 0.480 0.093 -1.265 2.548 -0.449 RESID 192 (G): 6.305 ----- 1.034 1.461 ----- 0.014 RESID 193 (G): 0.694 ----- -0.637 1.485 ----- 0.465 RESID 194 (L): 0.433 -0.191 0.376 1.752 1.910 0.053 RESID 195 (E): -1.607 -0.360 1.628 2.190 -0.535 -0.009 DATA CS_STAT_INFO N RMS: 2.693 ppm Count: 171 Average Difference: 0.184 +/- 2.695 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 172 Average Difference: 0.074 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 0.929 ppm Count: 170 Average Difference: -0.113 +/- 0.925 ppm DATA CS_STAT_INFO CA RMS: 1.547 ppm Count: 175 Average Difference: -1.071 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 1.539 ppm Count: 159 Average Difference: -1.048 +/- 1.131 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 169 Average Difference: -0.020 +/- 0.483 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 21 (A): N 127.789 127.789 130.794 -3.005 RESID 21 (A): HA 4.324 4.324 4.662 -0.338 RESID 21 (A): C 177.168 177.168 177.243 -0.075 RESID 21 (A): CA 53.291 53.291 51.494 1.797 RESID 21 (A): CB 20.155 20.155 18.451 1.704 RESID 21 (A): H 8.335 8.335 8.674 -0.339 RESID 22 (A): N 123.346 123.346 126.893 -3.547 RESID 22 (A): HA 4.288 4.288 4.405 -0.117 RESID 22 (A): C 177.313 177.313 177.534 -0.221 RESID 22 (A): CA 53.111 53.111 51.589 1.522 RESID 22 (A): CB 20.474 20.474 17.776 2.699 RESID 22 (A): H 8.067 8.067 8.772 -0.705 RESID 23 (A): N 123.325 123.325 125.413 -2.088 RESID 23 (A): HA 4.290 4.290 4.366 -0.076 RESID 23 (A): C 177.255 177.255 178.232 -0.977 RESID 23 (A): CA 53.157 53.157 54.038 -0.881 RESID 23 (A): CB 20.565 20.565 19.253 1.312 RESID 23 (A): H 8.222 8.222 7.902 0.320 RESID 24 (V): N 119.719 119.719 117.345 2.374 RESID 24 (V): HA 3.979 3.979 4.455 -0.476 RESID 24 (V): C 175.486 175.486 175.421 0.065 RESID 24 (V): CA 63.610 63.610 60.638 2.972 RESID 24 (V): CB 33.682 33.682 30.501 3.181 RESID 24 (V): H 8.024 8.024 7.896 0.128 RESID 25 (V): N 124.681 124.681 125.552 -0.871 RESID 25 (V): HA 4.105 4.105 4.197 -0.092 RESID 25 (V): C 176.474 176.474 175.218 1.256 RESID 25 (V): CA 62.955 62.955 61.894 1.061 RESID 25 (V): CB 33.800 33.800 30.654 3.146 RESID 25 (V): H 8.163 8.163 7.977 0.186 RESID 26 (G): N 114.084 114.084 115.636 -1.552 RESID 26 (G): C 173.504 173.504 173.327 0.177 RESID 26 (G): CA 45.708 45.708 44.925 0.783 RESID 26 (G): H 8.708 8.708 7.856 0.852 RESID 27 (T): N 112.911 112.911 114.815 -1.904 RESID 27 (T): HA 4.278 4.278 4.322 -0.044 RESID 27 (T): C 174.608 174.608 174.152 0.456 RESID 27 (T): CA 62.387 62.387 61.864 0.524 RESID 27 (T): CB 71.565 71.565 69.153 2.412 RESID 27 (T): H 8.144 8.144 7.890 0.254 RESID 28 (A): N 126.827 126.827 130.289 -3.462 RESID 28 (A): HA 4.361 4.361 4.582 -0.221 RESID 28 (A): C 177.378 177.378 176.196 1.182 RESID 28 (A): CA 53.301 53.301 52.239 1.062 RESID 28 (A): CB 20.067 20.067 20.108 -0.041 RESID 28 (A): H 8.565 8.565 8.521 0.044 RESID 29 (A): N 124.929 124.929 127.953 -3.024 RESID 29 (A): HA 4.358 4.358 4.711 -0.353 RESID 29 (A): C 177.686 177.686 177.622 0.064 RESID 29 (A): CA 53.347 53.347 52.280 1.067 RESID 29 (A): CB 20.121 20.121 19.162 0.959 RESID 29 (A): H 8.561 8.561 8.356 0.205 RESID 30 (V): N 119.449 119.449 121.118 -1.669 RESID 30 (V): HA 4.031 4.031 4.312 -0.281 RESID 30 (V): C 176.732 176.732 176.393 0.339 RESID 30 (V): CA 63.739 63.739 61.401 2.337 RESID 30 (V): CB 33.525 33.525 31.945 1.580 RESID 30 (V): H 8.199 8.199 8.319 -0.120 RESID 31 (G): N 113.570 113.570 110.074 3.496 RESID 31 (G): C 173.927 173.927 174.266 -0.339 RESID 31 (G): CA 45.737 45.737 45.401 0.336 RESID 31 (G): H 8.408 8.408 8.159 0.249 RESID 32 (T): N 115.558 115.558 119.150 -3.592 RESID 32 (T): HA 4.390 4.390 4.413 -0.023 RESID 32 (T): C 174.286 174.286 174.428 -0.142 RESID 32 (T): CA 62.866 62.866 62.265 0.601 RESID 32 (T): CB 71.394 71.394 69.391 2.003 RESID 32 (T): H 8.159 8.159 8.121 0.038 RESID 33 (K): N 125.475 125.475 126.351 -0.876 RESID 33 (K): HA 4.385 4.385 4.500 -0.115 RESID 33 (K): C 176.047 176.047 174.820 1.227 RESID 33 (K): CA 57.307 57.307 56.152 1.155 RESID 33 (K): CB 34.152 34.152 33.288 0.863 RESID 33 (K): H 8.566 8.566 8.558 0.008 RESID 34 (A): N 125.792 125.792 126.562 -0.770 RESID 34 (A): HA 4.292 4.292 4.634 -0.342 RESID 34 (A): C 177.258 177.258 175.541 1.717 RESID 34 (A): CA 53.174 53.174 52.271 0.903 RESID 34 (A): CB 20.591 20.591 19.887 0.704 RESID 34 (A): H 8.192 8.192 8.234 -0.042 RESID 35 (A): N 123.435 123.435 123.727 -0.292 RESID 35 (A): HA 4.361 4.361 4.695 -0.334 RESID 35 (A): C 177.752 177.752 176.814 0.938 RESID 35 (A): CA 53.530 53.530 52.439 1.091 RESID 35 (A): CB 20.117 20.117 19.127 0.990 RESID 35 (A): H 8.331 8.331 8.072 0.259 RESID 36 (T): N 113.087 113.087 112.203 0.884 RESID 36 (T): HA 4.276 4.276 4.416 -0.140 RESID 36 (T): C 174.021 174.021 174.144 -0.123 RESID 36 (T): CA 62.599 62.599 62.521 0.078 RESID 36 (T): CB 70.801 70.801 69.093 1.708 RESID 36 (T): H 8.011 8.011 8.141 -0.130 RESID 37 (D): N 124.568 124.568 121.467 3.101 RESID 37 (D): HA 4.897 4.897 4.748 0.149 RESID 37 (D): CA 52.826 52.826 51.641 1.185 RESID 37 (D): CB 42.509 42.509 43.003 -0.494 RESID 37 (D): H 8.385 8.385 8.046 0.339 RESID 38 (P): HA 4.406 4.406 4.248 0.158 RESID 38 (P): C 177.563 177.563 177.007 0.556 RESID 38 (P): CA 64.966 64.966 63.385 1.581 RESID 38 (P): CB 33.137 33.137 32.223 0.914 RESID 39 (R): N 118.650 118.650 116.603 2.047 RESID 39 (R): HA 4.253 4.253 4.030 0.223 RESID 39 (R): C 177.031 177.031 176.182 0.849 RESID 39 (R): CA 57.624 57.624 56.733 0.891 RESID 39 (R): CB 31.158 31.158 28.478 2.680 RESID 39 (R): H 8.447 8.447 8.379 0.068 RESID 40 (S): N 115.525 115.525 112.694 2.831 RESID 40 (S): HA 4.449 4.449 4.475 -0.026 RESID 40 (S): C 174.646 174.646 175.029 -0.383 RESID 40 (S): CA 59.384 59.384 59.897 -0.513 RESID 40 (S): CB 64.705 64.705 64.119 0.586 RESID 40 (S): H 8.069 8.069 8.369 -0.300 RESID 41 (V): N 121.035 121.035 122.672 -1.637 RESID 41 (V): HA 4.135 4.135 4.053 0.082 RESID 41 (V): C 176.664 176.664 175.935 0.729 RESID 41 (V): CA 63.497 63.497 62.945 0.552 RESID 41 (V): CB 33.529 33.529 32.160 1.369 RESID 41 (V): H 7.945 7.945 7.848 0.097 RESID 42 (G): N 111.918 111.918 113.507 -1.589 RESID 42 (G): C 174.263 174.263 174.027 0.236 RESID 42 (G): CA 46.257 46.257 44.616 1.641 RESID 42 (G): H 8.417 8.417 8.402 0.015 RESID 43 (T): N 114.612 114.612 118.072 -3.460 RESID 43 (T): HA 4.276 4.276 4.047 0.229 RESID 43 (T): C 174.296 174.296 174.711 -0.415 RESID 43 (T): CA 62.747 62.747 62.873 -0.126 RESID 43 (T): CB 70.787 70.787 68.970 1.817 RESID 43 (T): H 8.022 8.022 8.325 -0.303 RESID 44 (Q): N 123.904 123.904 127.067 -3.163 RESID 44 (Q): HA 4.363 4.363 4.515 -0.152 RESID 44 (Q): C 175.572 175.572 174.236 1.336 RESID 44 (Q): CA 56.331 56.331 54.853 1.478 RESID 44 (Q): CB 30.324 30.324 30.396 -0.072 RESID 44 (Q): H 8.449 8.449 9.257 -0.808 RESID 45 (V): N 123.584 123.584 123.552 0.032 RESID 45 (V): HA 4.157 4.157 4.263 -0.106 RESID 45 (V): C 175.015 175.015 175.243 -0.228 RESID 45 (V): CA 62.374 62.374 62.542 -0.168 RESID 45 (V): CB 34.335 34.335 32.704 1.631 RESID 45 (V): H 8.436 8.436 8.127 0.309 RESID 46 (D): N 125.417 125.417 128.370 -2.953 RESID 46 (D): HA 4.472 4.472 4.736 -0.264 RESID 46 (D): C 175.617 175.617 175.580 0.037 RESID 46 (D): CA 55.283 55.283 52.810 2.473 RESID 46 (D): CB 42.855 42.855 43.886 -1.031 RESID 46 (D): H 8.319 8.319 8.031 0.288 RESID 47 (D): N 122.000 122.000 124.728 -2.728 RESID 47 (D): HA 4.237 4.237 4.405 -0.168 RESID 47 (D): C 177.746 177.746 178.388 -0.642 RESID 47 (D): CA 58.855 58.855 57.728 1.127 RESID 47 (D): CB 41.971 41.971 40.791 1.180 RESID 47 (D): H 8.461 8.461 8.721 -0.260 RESID 48 (G): N 106.617 106.617 107.248 -0.631 RESID 48 (G): C 176.805 176.805 176.128 0.677 RESID 48 (G): CA 48.034 48.034 47.216 0.818 RESID 48 (G): H 8.474 8.474 7.955 0.519 RESID 49 (T): N 119.992 119.992 119.932 0.060 RESID 49 (T): HA 3.901 3.901 3.971 -0.070 RESID 49 (T): C 176.215 176.215 176.541 -0.326 RESID 49 (T): CA 67.179 67.179 67.774 -0.595 RESID 49 (T): CB 68.770 68.770 68.666 0.104 RESID 49 (T): H 7.923 7.923 8.855 -0.932 RESID 50 (L): N 123.588 123.588 122.088 1.500 RESID 50 (L): HA 3.935 3.935 4.047 -0.112 RESID 50 (L): C 178.218 178.218 178.729 -0.511 RESID 50 (L): CA 59.300 59.300 57.936 1.364 RESID 50 (L): CB 41.767 41.767 41.784 -0.017 RESID 50 (L): H 8.344 8.344 8.501 -0.157 RESID 51 (E): N 117.872 117.872 120.427 -2.555 RESID 51 (E): HA 3.559 3.559 3.991 -0.432 RESID 51 (E): C 178.893 178.893 179.286 -0.393 RESID 51 (E): CA 61.399 61.399 59.864 1.535 RESID 51 (E): CB 29.881 29.881 29.771 0.110 RESID 51 (E): H 8.308 8.308 7.881 0.427 RESID 52 (V): N 119.174 119.174 119.370 -0.196 RESID 52 (V): HA 3.750 3.750 3.670 0.080 RESID 52 (V): C 179.479 179.479 177.746 1.733 RESID 52 (V): CA 67.576 67.576 67.173 0.403 RESID 52 (V): CB 32.675 32.675 31.395 1.280 RESID 52 (V): H 7.759 7.759 8.477 -0.718 RESID 53 (R): N 121.213 121.213 120.821 0.392 RESID 53 (R): HA 4.084 4.084 4.015 0.069 RESID 53 (R): C 180.414 180.414 178.560 1.854 RESID 53 (R): CA 60.850 60.850 59.914 0.936 RESID 53 (R): CB 32.440 32.440 30.068 2.372 RESID 53 (R): H 8.619 8.619 8.241 0.378 RESID 54 (V): N 120.336 120.336 114.958 5.378 RESID 54 (V): HA 3.720 3.720 3.713 0.007 RESID 54 (V): C 177.448 177.448 177.491 -0.043 RESID 54 (V): CA 67.747 67.747 65.803 1.944 RESID 54 (V): CB 32.504 32.504 31.594 0.910 RESID 54 (V): H 8.789 8.789 8.338 0.451 RESID 55 (N): N 118.616 118.616 119.762 -1.146 RESID 55 (N): HA 4.343 4.343 4.361 -0.018 RESID 55 (N): C 178.677 178.677 177.424 1.253 RESID 55 (N): CA 58.322 58.322 57.045 1.277 RESID 55 (N): CB 39.679 39.679 38.670 1.009 RESID 55 (N): H 8.691 8.691 8.295 0.396 RESID 56 (S): N 115.419 115.419 116.756 -1.337 RESID 56 (S): HA 4.159 4.159 4.177 -0.018 RESID 56 (S): C 176.564 176.564 176.455 0.109 RESID 56 (S): CA 62.591 62.591 61.815 0.776 RESID 56 (S): CB 63.682 63.682 63.257 0.425 RESID 56 (S): H 8.744 8.744 8.578 0.166 RESID 57 (A): N 124.318 124.318 124.361 -0.043 RESID 57 (A): HA 4.107 4.107 4.048 0.059 RESID 57 (A): C 180.741 180.741 179.325 1.416 RESID 57 (A): CA 56.307 56.307 54.842 1.465 RESID 57 (A): CB 19.296 19.296 18.362 0.934 RESID 57 (A): H 7.638 7.638 7.926 -0.288 RESID 58 (L): N 118.543 118.543 119.268 -0.725 RESID 58 (L): HA 3.974 3.974 3.914 0.060 RESID 58 (L): C 178.656 178.656 178.465 0.191 RESID 58 (L): CA 59.108 59.108 58.413 0.695 RESID 58 (L): CB 42.838 42.838 42.270 0.568 RESID 58 (L): H 8.392 8.392 8.208 0.184 RESID 59 (S): N 110.851 110.851 111.250 -0.399 RESID 59 (S): HA 4.122 4.122 4.193 -0.071 RESID 59 (S): C 174.223 174.223 175.657 -1.434 RESID 59 (S): CA 61.658 61.658 61.066 0.592 RESID 59 (S): CB 64.420 64.420 63.120 1.300 RESID 59 (S): H 7.832 7.832 7.936 -0.104 RESID 60 (K): N 118.073 118.073 121.252 -3.179 RESID 60 (K): HA 4.157 4.157 4.204 -0.047 RESID 60 (K): C 176.340 176.340 176.806 -0.466 RESID 60 (K): CA 57.565 57.565 57.858 -0.293 RESID 60 (K): CB 33.415 33.415 32.964 0.451 RESID 60 (K): H 7.073 7.073 7.649 -0.576 RESID 61 (D): N 121.471 121.471 121.704 -0.233 RESID 61 (D): HA 4.697 4.697 4.748 -0.051 RESID 61 (D): C 174.671 174.671 176.038 -1.367 RESID 61 (D): CA 54.534 54.534 54.317 0.217 RESID 61 (D): CB 43.767 43.767 40.691 3.076 RESID 61 (D): H 7.517 7.517 7.903 -0.386 RESID 62 (E): N 125.751 125.751 127.045 -1.294 RESID 62 (E): HA 3.910 3.910 3.810 0.100 RESID 62 (E): C 178.138 178.138 177.514 0.624 RESID 62 (E): CA 60.448 60.448 60.221 0.227 RESID 62 (E): CB 30.782 30.782 29.923 0.859 RESID 62 (E): H 8.682 8.682 8.123 0.559 RESID 63 (Q): N 117.838 117.838 116.758 1.080 RESID 63 (Q): HA 4.121 4.121 4.077 0.044 RESID 63 (Q): C 178.380 178.380 178.086 0.294 RESID 63 (Q): CA 60.271 60.271 58.218 2.053 RESID 63 (Q): CB 29.815 29.815 27.572 2.243 RESID 63 (Q): H 8.064 8.064 8.561 -0.497 RESID 64 (I): N 121.112 121.112 121.369 -0.257 RESID 64 (I): HA 3.428 3.428 3.793 -0.365 RESID 64 (I): C 177.601 177.601 177.123 0.478 RESID 64 (I): CA 67.211 67.211 65.003 2.208 RESID 64 (I): CB 38.348 38.348 38.290 0.058 RESID 64 (I): H 8.421 8.421 7.558 0.863 RESID 65 (K): N 116.289 116.289 117.682 -1.393 RESID 65 (K): HA 4.088 4.088 4.306 -0.218 RESID 65 (K): C 178.269 178.269 177.399 0.870 RESID 65 (K): CA 59.040 59.040 57.849 1.191 RESID 65 (K): CB 33.345 33.345 31.884 1.461 RESID 65 (K): H 8.016 8.016 8.096 -0.080 RESID 66 (K): N 115.520 115.520 120.795 -5.275 RESID 66 (K): HA 4.324 4.324 4.236 0.088 RESID 66 (K): C 178.543 178.543 177.408 1.135 RESID 66 (K): CA 59.184 59.184 58.678 0.506 RESID 66 (K): CB 35.252 35.252 33.229 2.023 RESID 66 (K): H 7.764 7.764 7.907 -0.143 RESID 67 (E): N 115.048 115.048 114.919 0.129 RESID 67 (E): HA 4.459 4.459 4.511 -0.052 RESID 67 (E): C 175.334 175.334 175.032 0.302 RESID 67 (E): CA 58.002 58.002 56.001 2.001 RESID 67 (E): CB 33.301 33.301 32.145 1.156 RESID 67 (E): H 8.331 8.331 7.936 0.395 RESID 68 (A): N 119.016 119.016 123.043 -4.027 RESID 68 (A): HA 5.003 5.003 4.660 0.343 RESID 68 (A): C 174.999 174.999 175.234 -0.235 RESID 68 (A): CA 50.847 50.847 51.090 -0.243 RESID 68 (A): CB 23.074 23.074 21.614 1.460 RESID 68 (A): H 7.870 7.870 7.793 0.077 RESID 69 (R): N 122.196 122.196 123.258 -1.062 RESID 69 (R): HA 4.382 4.382 4.921 -0.539 RESID 69 (R): C 173.247 173.247 174.106 -0.859 RESID 69 (R): CA 56.591 56.591 55.051 1.540 RESID 69 (R): CB 33.540 33.540 31.921 1.619 RESID 69 (R): H 8.562 8.562 8.993 -0.431 RESID 70 (I): N 125.388 125.388 125.034 0.354 RESID 70 (I): HA 4.855 4.855 4.637 0.218 RESID 70 (I): C 174.775 174.775 174.802 -0.027 RESID 70 (I): CA 60.378 60.378 59.968 0.410 RESID 70 (I): CB 41.422 41.422 40.809 0.613 RESID 70 (I): H 8.211 8.211 8.457 -0.246 RESID 71 (N): N 126.356 126.356 123.832 2.524 RESID 71 (N): HA 5.169 5.169 5.081 0.088 RESID 71 (N): C 172.962 172.962 173.927 -0.965 RESID 71 (N): CA 52.569 52.569 51.570 0.999 RESID 71 (N): CB 42.743 42.743 41.263 1.480 RESID 71 (N): H 9.211 9.211 9.089 0.122 RESID 72 (V): N 119.007 119.007 120.555 -1.548 RESID 72 (V): HA 4.887 4.887 4.630 0.257 RESID 72 (V): C 175.226 175.226 174.924 0.302 RESID 72 (V): CA 61.602 61.602 60.769 0.833 RESID 72 (V): CB 36.098 36.098 32.924 3.174 RESID 72 (V): H 8.300 8.300 8.415 -0.115 RESID 73 (T): N 123.404 123.404 121.543 1.861 RESID 73 (T): HA 4.684 4.684 4.911 -0.227 RESID 73 (T): C 171.621 171.621 172.919 -1.298 RESID 73 (T): CA 62.043 62.043 61.412 0.631 RESID 73 (T): CB 72.668 72.668 71.322 1.346 RESID 73 (T): H 8.601 8.601 8.757 -0.156 RESID 74 (A): N 129.797 129.797 129.362 0.435 RESID 74 (A): HA 5.725 5.725 5.117 0.608 RESID 74 (A): C 176.399 176.399 175.752 0.647 RESID 74 (A): CA 50.702 50.702 50.477 0.225 RESID 74 (A): CB 24.470 24.470 21.832 2.638 RESID 74 (A): H 10.017 10.017 8.423 1.594 RESID 75 (Y): N 119.098 119.098 121.082 -1.984 RESID 75 (Y): HA 4.612 4.612 4.989 -0.377 RESID 75 (Y): C 174.901 174.901 174.494 0.407 RESID 75 (Y): CA 59.532 59.532 57.177 2.355 RESID 75 (Y): CB 41.521 41.521 41.434 0.087 RESID 75 (Y): H 8.929 8.929 8.623 0.306 RESID 76 (Q): N 130.882 130.882 125.370 5.512 RESID 76 (Q): HA 3.727 3.727 3.857 -0.130 RESID 76 (Q): C 176.768 176.768 176.268 0.500 RESID 76 (Q): CA 57.026 57.026 57.137 -0.111 RESID 76 (Q): CB 27.602 27.602 26.912 0.690 RESID 76 (Q): H 10.082 10.082 9.430 0.652 RESID 77 (G): N 106.396 106.396 105.201 1.195 RESID 77 (G): C 173.173 173.173 173.259 -0.086 RESID 77 (G): CA 46.664 46.664 45.343 1.321 RESID 77 (G): H 9.218 9.218 9.057 0.161 RESID 78 (K): N 121.088 121.088 121.016 0.072 RESID 78 (K): HA 4.891 4.891 4.603 0.288 RESID 78 (K): C 175.585 175.585 175.265 0.320 RESID 78 (K): CA 56.458 56.458 54.651 1.807 RESID 78 (K): CB 33.459 33.459 33.872 -0.413 RESID 78 (K): H 7.964 7.964 7.154 0.810 RESID 79 (V): N 122.912 122.912 117.685 5.227 RESID 79 (V): HA 4.309 4.309 4.769 -0.460 RESID 79 (V): C 172.662 172.662 174.398 -1.736 RESID 79 (V): CA 62.667 62.667 60.582 2.085 RESID 79 (V): CB 35.267 35.267 34.102 1.165 RESID 79 (V): H 8.898 8.898 8.585 0.313 RESID 80 (L): N 131.036 131.036 126.452 4.584 RESID 80 (L): HA 4.937 4.937 5.393 -0.456 RESID 80 (L): C 174.406 174.406 174.419 -0.013 RESID 80 (L): CA 54.962 54.962 53.489 1.473 RESID 80 (L): CB 45.283 45.283 46.231 -0.948 RESID 80 (L): H 9.508 9.508 9.171 0.337 RESID 81 (L): N 124.583 124.583 125.540 -0.957 RESID 81 (L): HA 4.888 4.888 5.537 -0.649 RESID 81 (L): C 174.480 174.480 175.343 -0.863 RESID 81 (L): CA 53.850 53.850 53.252 0.598 RESID 81 (L): CB 44.127 44.127 45.106 -0.979 RESID 81 (L): H 8.364 8.364 9.143 -0.779 RESID 82 (V): N 113.407 113.407 116.519 -3.112 RESID 82 (V): HA 4.131 4.131 5.570 -1.439 RESID 82 (V): C 173.952 173.952 175.678 -1.726 RESID 82 (V): CA 58.973 58.973 58.885 0.088 RESID 82 (V): CB 35.546 35.546 35.022 0.524 RESID 82 (V): H 8.180 8.180 8.407 -0.227 RESID 83 (G): N 107.677 107.677 110.366 -2.689 RESID 83 (G): C 174.886 174.886 171.718 3.168 RESID 83 (G): CA 44.504 44.504 46.255 -1.751 RESID 83 (G): H 9.662 9.662 8.459 1.203 RESID 84 (Q): N 123.584 123.584 118.669 4.915 RESID 84 (Q): C 174.350 174.350 173.570 0.780 RESID 84 (Q): CA 56.850 56.850 54.586 2.264 RESID 84 (Q): CB 33.853 33.853 33.593 0.260 RESID 84 (Q): H 9.057 9.057 8.908 0.149 RESID 85 (S): N 114.430 114.430 119.161 -4.731 RESID 85 (S): CA 62.782 62.782 55.688 7.094 RESID 85 (S): CB 67.222 67.222 64.619 2.603 RESID 85 (S): H 8.366 8.366 8.509 -0.143 RESID 86 (P): HA 4.354 4.354 4.385 -0.031 RESID 86 (P): C 175.810 175.810 175.631 0.179 RESID 86 (P): CA 65.003 65.003 63.969 1.034 RESID 86 (P): CB 33.354 33.354 32.090 1.264 RESID 87 (N): N 112.562 112.562 116.077 -3.515 RESID 87 (N): HA 4.898 4.898 4.913 -0.015 RESID 87 (N): C 175.699 175.699 174.984 0.715 RESID 87 (N): CA 53.244 53.244 51.726 1.518 RESID 87 (N): CB 42.290 42.290 40.407 1.883 RESID 87 (N): H 7.400 7.400 7.605 -0.205 RESID 88 (A): N 127.024 127.024 127.132 -0.108 RESID 88 (A): HA 4.042 4.042 4.129 -0.087 RESID 88 (A): C 179.540 179.540 178.967 0.573 RESID 88 (A): CA 55.607 55.607 54.436 1.171 RESID 88 (A): CB 19.528 19.528 18.839 0.689 RESID 88 (A): H 9.111 9.111 8.873 0.238 RESID 89 (E): N 120.709 120.709 119.029 1.680 RESID 89 (E): HA 4.060 4.060 4.055 0.005 RESID 89 (E): C 179.667 179.667 178.818 0.849 RESID 89 (E): CA 60.707 60.707 58.939 1.768 RESID 89 (E): CB 29.721 29.721 28.635 1.086 RESID 89 (E): H 8.527 8.527 8.929 -0.402 RESID 90 (L): N 119.223 119.223 121.025 -1.802 RESID 90 (L): HA 3.940 3.940 3.914 0.026 RESID 90 (L): C 178.643 178.643 178.957 -0.314 RESID 90 (L): CA 58.650 58.650 57.574 1.077 RESID 90 (L): CB 41.765 41.765 41.881 -0.116 RESID 90 (L): H 7.949 7.949 7.554 0.395 RESID 91 (S): N 112.668 112.668 114.880 -2.212 RESID 91 (S): HA 3.942 3.942 4.118 -0.176 RESID 91 (S): C 175.678 175.678 176.459 -0.781 RESID 91 (S): CA 61.372 61.372 61.728 -0.356 RESID 91 (S): CB 63.564 63.564 62.753 0.811 RESID 91 (S): H 6.922 6.922 7.556 -0.634 RESID 92 (A): N 122.203 122.203 125.761 -3.558 RESID 92 (A): HA 3.862 3.862 4.094 -0.232 RESID 92 (A): C 180.831 180.831 179.000 1.831 RESID 92 (A): CA 56.045 56.045 54.721 1.324 RESID 92 (A): CB 18.894 18.894 18.423 0.471 RESID 92 (A): H 7.787 7.787 8.179 -0.392 RESID 93 (R): N 120.613 120.613 119.516 1.097 RESID 93 (R): HA 4.026 4.026 3.978 0.048 RESID 93 (R): C 177.924 177.924 178.128 -0.204 RESID 93 (R): CA 60.429 60.429 59.275 1.154 RESID 93 (R): CB 31.583 31.583 30.267 1.316 RESID 93 (R): H 8.112 8.112 8.544 -0.432 RESID 94 (A): N 121.200 121.200 121.277 -0.077 RESID 94 (A): HA 3.754 3.754 3.955 -0.201 RESID 94 (A): C 178.440 178.440 179.000 -0.560 RESID 94 (A): CA 56.029 56.029 55.319 0.710 RESID 94 (A): CB 19.176 19.176 18.155 1.021 RESID 94 (A): H 8.101 8.101 8.260 -0.159 RESID 95 (K): N 116.685 116.685 119.160 -2.475 RESID 95 (K): HA 3.641 3.641 3.860 -0.219 RESID 95 (K): C 177.153 177.153 178.698 -1.545 RESID 95 (K): CA 61.094 61.094 59.720 1.374 RESID 95 (K): CB 33.135 33.135 32.213 0.922 RESID 95 (K): H 7.599 7.599 7.762 -0.163 RESID 96 (Q): N 118.337 118.337 117.349 0.988 RESID 96 (Q): HA 3.946 3.946 4.056 -0.110 RESID 96 (Q): C 179.334 179.334 178.768 0.566 RESID 96 (Q): CA 59.940 59.940 58.599 1.341 RESID 96 (Q): CB 29.294 29.294 28.610 0.684 RESID 96 (Q): H 7.754 7.754 7.712 0.042 RESID 97 (I): N 120.633 120.633 120.211 0.422 RESID 97 (I): C 179.622 179.622 177.433 2.189 RESID 97 (I): CA 66.266 66.266 64.117 2.149 RESID 97 (I): CB 39.275 39.275 37.874 1.401 RESID 97 (I): H 8.566 8.566 8.162 0.404 RESID 98 (A): N 122.084 122.084 121.871 0.213 RESID 98 (A): HA 3.883 3.883 4.028 -0.145 RESID 98 (A): C 177.663 177.663 178.699 -1.036 RESID 98 (A): CA 56.537 56.537 54.796 1.741 RESID 98 (A): CB 20.412 20.412 19.277 1.135 RESID 98 (A): H 8.268 8.268 7.853 0.415 RESID 99 (M): N 112.053 112.053 115.452 -3.399 RESID 99 (M): HA 3.886 3.886 4.246 -0.360 RESID 99 (M): C 177.095 177.095 178.195 -1.100 RESID 99 (M): CA 58.750 58.750 57.593 1.157 RESID 99 (M): CB 34.591 34.591 33.536 1.055 RESID 100 (G): N 104.372 104.372 108.539 -4.167 RESID 100 (G): C 174.134 174.134 173.595 0.539 RESID 100 (G): CA 45.739 45.739 45.499 0.240 RESID 100 (G): H 7.509 7.509 7.961 -0.452 RESID 101 (V): N 122.787 122.787 123.238 -0.451 RESID 101 (V): HA 3.795 3.795 4.185 -0.390 RESID 101 (V): C 175.927 175.927 174.878 1.049 RESID 101 (V): CA 63.507 63.507 61.742 1.765 RESID 101 (V): CB 32.522 32.522 32.917 -0.395 RESID 101 (V): H 7.289 7.289 8.215 -0.926 RESID 102 (D): N 129.235 129.235 127.600 1.635 RESID 102 (D): HA 4.265 4.265 4.682 -0.417 RESID 102 (D): C 175.482 175.482 175.668 -0.186 RESID 102 (D): CA 57.152 57.152 54.434 2.718 RESID 102 (D): CB 41.565 41.565 41.720 -0.155 RESID 102 (D): H 8.546 8.546 8.510 0.036 RESID 103 (G): N 113.812 113.812 106.397 7.415 RESID 103 (G): C 173.605 173.605 173.353 0.252 RESID 103 (G): CA 45.623 45.623 45.617 0.006 RESID 103 (G): H 8.500 8.500 8.163 0.337 RESID 104 (A): N 122.115 122.115 124.092 -1.977 RESID 104 (A): HA 4.270 4.270 4.243 0.027 RESID 104 (A): C 175.845 175.845 177.498 -1.653 RESID 104 (A): CA 52.204 52.204 52.274 -0.070 RESID 104 (A): CB 19.199 19.199 18.919 0.279 RESID 104 (A): H 7.714 7.714 8.003 -0.289 RESID 105 (N): N 123.360 123.360 121.257 2.103 RESID 105 (N): HA 4.791 4.791 4.652 0.139 RESID 105 (N): C 176.087 176.087 174.910 1.177 RESID 105 (N): CA 55.426 55.426 53.793 1.633 RESID 105 (N): CB 40.684 40.684 39.054 1.630 RESID 105 (N): H 9.144 9.144 8.662 0.482 RESID 106 (E): N 118.819 118.819 119.258 -0.439 RESID 106 (E): HA 4.877 4.877 4.434 0.443 RESID 106 (E): C 174.076 174.076 174.029 0.047 RESID 106 (E): CA 56.775 56.775 55.384 1.391 RESID 106 (E): CB 34.853 34.853 32.391 2.462 RESID 106 (E): H 7.725 7.725 8.174 -0.449 RESID 107 (V): N 122.777 122.777 120.759 2.018 RESID 107 (V): C 174.360 174.360 174.764 -0.404 RESID 107 (V): CA 61.740 61.740 60.760 0.980 RESID 107 (V): CB 35.769 35.769 33.206 2.563 RESID 107 (V): H 8.681 8.681 8.231 0.450 RESID 108 (Y): N 128.545 128.545 126.204 2.341 RESID 108 (Y): C 174.442 174.442 174.801 -0.359 RESID 108 (Y): CA 57.327 57.327 56.757 0.570 RESID 108 (Y): CB 40.611 40.611 39.311 1.300 RESID 108 (Y): H 9.594 9.594 8.974 0.620 RESID 109 (N): N 121.787 121.787 122.773 -0.986 RESID 109 (N): HA 4.892 4.892 5.581 -0.689 RESID 109 (N): C 174.608 174.608 174.476 0.132 RESID 109 (N): CA 52.984 52.984 51.771 1.213 RESID 109 (N): CB 39.208 39.208 41.040 -1.832 RESID 109 (N): H 8.899 8.899 8.829 0.070 RESID 110 (E): N 126.212 126.212 124.595 1.617 RESID 110 (E): C 174.859 174.859 174.742 0.117 RESID 110 (E): CA 54.985 54.985 54.806 0.179 RESID 110 (E): CB 30.059 30.059 32.010 -1.951 RESID 110 (E): H 8.586 8.586 9.031 -0.445 RESID 111 (I): N 120.638 120.638 125.099 -4.461 RESID 111 (I): HA 3.385 3.385 4.777 -1.392 RESID 111 (I): C 177.395 177.395 176.936 0.459 RESID 111 (I): CA 64.041 64.041 58.830 5.211 RESID 111 (I): CB 38.786 38.786 39.144 -0.358 RESID 111 (I): H 7.510 7.510 8.731 -1.221 RESID 112 (R): N 128.288 128.288 126.607 1.681 RESID 112 (R): C 175.255 175.255 175.219 0.036 RESID 112 (R): CA 53.742 53.742 54.603 -0.861 RESID 112 (R): CB 31.351 31.351 27.870 3.481 RESID 112 (R): H 8.382 8.382 8.674 -0.292 RESID 113 (Q): N 121.245 121.245 120.140 1.105 RESID 113 (Q): HA 4.960 4.960 4.484 0.476 RESID 113 (Q): C 176.722 176.722 175.017 1.705 RESID 113 (Q): CA 56.227 56.227 55.379 0.848 RESID 113 (Q): CB 29.898 29.898 30.593 -0.695 RESID 113 (Q): H 8.565 8.565 7.792 0.773 RESID 114 (G): N 115.185 115.185 112.498 2.687 RESID 114 (G): C 171.061 171.061 173.078 -2.017 RESID 114 (G): CA 45.317 45.317 44.316 1.001 RESID 114 (G): H 8.151 8.151 8.026 0.125 RESID 115 (Q): N 115.852 115.852 121.153 -5.301 RESID 115 (Q): HA 4.484 4.484 4.662 -0.178 RESID 115 (Q): CA 54.033 54.033 54.350 -0.317 RESID 115 (Q): CB 29.558 29.558 28.628 0.930 RESID 115 (Q): H 7.903 7.903 8.247 -0.344 RESID 116 (P): C 177.337 177.337 176.409 0.928 RESID 116 (P): CA 64.336 64.336 62.196 2.140 RESID 116 (P): CB 33.714 33.714 32.416 1.298 RESID 117 (I): N 118.035 118.035 119.427 -1.392 RESID 117 (I): HA 4.245 4.245 3.943 0.302 RESID 117 (I): C 175.481 175.481 176.475 -0.994 RESID 117 (I): CA 62.714 62.714 62.787 -0.073 RESID 117 (I): CB 39.312 39.312 38.694 0.618 RESID 117 (I): H 7.235 7.235 9.013 -1.778 RESID 118 (G): N 106.683 106.683 104.085 2.598 RESID 118 (G): C 174.367 174.367 173.694 0.673 RESID 118 (G): CA 44.869 44.869 44.754 0.115 RESID 118 (G): H 8.117 8.117 7.566 0.551 RESID 119 (L): N 118.761 118.761 121.385 -2.624 RESID 119 (L): HA 4.072 4.072 4.201 -0.129 RESID 119 (L): C 180.666 180.666 179.025 1.641 RESID 119 (L): CA 58.816 58.816 57.864 0.952 RESID 119 (L): CB 43.027 43.027 41.906 1.121 RESID 119 (L): H 8.388 8.388 8.527 -0.139 RESID 120 (G): N 109.088 109.088 107.984 1.104 RESID 120 (G): C 177.039 177.039 175.788 1.251 RESID 120 (G): CA 47.986 47.986 47.342 0.644 RESID 120 (G): H 8.921 8.921 8.557 0.364 RESID 121 (E): N 123.826 123.826 122.099 1.727 RESID 121 (E): HA 4.127 4.127 4.066 0.061 RESID 121 (E): C 178.795 178.795 178.652 0.143 RESID 121 (E): CA 60.744 60.744 58.668 2.076 RESID 121 (E): CB 30.620 30.620 29.024 1.596 RESID 121 (E): H 8.173 8.173 8.544 -0.371 RESID 122 (A): N 122.626 122.626 123.197 -0.571 RESID 122 (A): HA 4.205 4.205 4.018 0.187 RESID 122 (A): C 180.721 180.721 179.856 0.865 RESID 122 (A): CA 56.059 56.059 55.138 0.921 RESID 122 (A): CB 19.080 19.080 18.497 0.584 RESID 122 (A): H 8.443 8.443 7.804 0.639 RESID 123 (S): N 114.755 114.755 113.566 1.189 RESID 123 (S): HA 4.381 4.381 4.176 0.205 RESID 123 (S): C 177.353 177.353 176.887 0.466 RESID 123 (S): CA 62.656 62.656 62.418 0.238 RESID 123 (S): CB 63.438 63.438 62.959 0.479 RESID 123 (S): H 8.349 8.349 8.132 0.217 RESID 124 (N): N 122.791 122.791 120.730 2.061 RESID 124 (N): HA 4.669 4.669 4.708 -0.039 RESID 124 (N): C 176.973 176.973 177.052 -0.079 RESID 124 (N): CA 57.570 57.570 56.233 1.337 RESID 124 (N): CB 39.520 39.520 38.926 0.594 RESID 124 (N): H 7.759 7.759 7.816 -0.057 RESID 125 (D): N 121.109 121.109 121.482 -0.373 RESID 125 (D): HA 4.448 4.448 4.410 0.038 RESID 125 (D): C 178.314 178.314 178.235 0.079 RESID 125 (D): CA 58.905 58.905 57.903 1.002 RESID 125 (D): CB 40.895 40.895 40.886 0.009 RESID 125 (D): H 8.176 8.176 8.682 -0.506 RESID 126 (T): N 115.915 115.915 115.926 -0.011 RESID 126 (T): HA 3.987 3.987 4.142 -0.155 RESID 126 (T): C 176.741 176.741 176.058 0.683 RESID 126 (T): CA 67.650 67.650 67.747 -0.097 RESID 126 (T): CB 69.683 69.683 68.847 0.836 RESID 126 (T): H 7.896 7.896 7.709 0.187 RESID 127 (W): N 124.991 124.991 124.143 0.848 RESID 127 (W): HA 4.431 4.431 4.344 0.087 RESID 127 (W): C 178.246 178.246 177.382 0.864 RESID 127 (W): CA 61.962 61.962 60.029 1.933 RESID 127 (W): CB 29.875 29.875 29.675 0.200 RESID 127 (W): H 7.885 7.885 7.509 0.376 RESID 128 (I): N 121.564 121.564 121.120 0.444 RESID 128 (I): HA 3.294 3.294 3.167 0.127 RESID 128 (I): C 177.992 177.992 178.228 -0.236 RESID 128 (I): CA 67.452 67.452 65.784 1.668 RESID 128 (I): CB 38.461 38.461 38.080 0.381 RESID 128 (I): H 8.767 8.767 8.864 -0.097 RESID 129 (T): N 118.077 118.077 115.741 2.336 RESID 129 (T): HA 3.450 3.450 3.896 -0.446 RESID 129 (T): C 175.846 175.846 176.577 -0.731 RESID 129 (T): CA 68.366 68.366 67.466 0.900 RESID 129 (T): CB 69.176 69.176 68.531 0.645 RESID 129 (T): H 8.748 8.748 8.547 0.201 RESID 130 (T): N 116.905 116.905 117.119 -0.214 RESID 130 (T): HA 3.783 3.783 4.035 -0.252 RESID 130 (T): C 176.583 176.583 175.916 0.667 RESID 130 (T): CA 67.805 67.805 66.265 1.540 RESID 130 (T): CB 69.648 69.648 68.505 1.143 RESID 130 (T): H 8.059 8.059 7.701 0.358 RESID 131 (K): N 124.221 124.221 121.647 2.574 RESID 131 (K): HA 3.904 3.904 3.998 -0.094 RESID 131 (K): C 179.483 179.483 178.772 0.711 RESID 131 (K): CA 59.847 59.847 59.309 0.538 RESID 131 (K): CB 32.891 32.891 31.813 1.078 RESID 131 (K): H 8.146 8.146 7.639 0.507 RESID 132 (V): N 120.235 120.235 117.057 3.178 RESID 132 (V): HA 3.349 3.349 3.612 -0.263 RESID 132 (V): C 178.101 178.101 177.726 0.375 RESID 132 (V): CA 68.299 68.299 65.766 2.533 RESID 132 (V): CB 32.609 32.609 31.475 1.134 RESID 132 (V): H 9.176 9.176 8.178 0.998 RESID 133 (R): N 117.544 117.544 119.671 -2.127 RESID 133 (R): HA 3.797 3.797 4.047 -0.250 RESID 133 (R): C 178.925 178.925 178.262 0.663 RESID 133 (R): CA 61.552 61.552 59.395 2.157 RESID 133 (R): CB 31.128 31.128 29.534 1.594 RESID 133 (R): H 8.690 8.690 8.165 0.525 RESID 134 (S): N 113.254 113.254 116.899 -3.645 RESID 134 (S): HA 4.210 4.210 4.091 0.119 RESID 134 (S): C 176.870 176.870 176.999 -0.129 RESID 134 (S): CA 62.751 62.751 62.458 0.293 RESID 134 (S): CB 63.623 63.623 62.815 0.808 RESID 134 (S): H 8.074 8.074 8.319 -0.245 RESID 135 (Q): N 120.359 120.359 120.189 0.170 RESID 135 (Q): HA 4.130 4.130 4.059 0.071 RESID 135 (Q): C 179.464 179.464 178.438 1.026 RESID 135 (Q): CA 58.853 58.853 58.834 0.019 RESID 135 (Q): CB 29.922 29.922 28.805 1.117 RESID 135 (Q): H 7.944 7.944 7.925 0.019 RESID 136 (L): N 120.435 120.435 121.061 -0.626 RESID 136 (L): C 178.802 178.802 179.944 -1.142 RESID 136 (L): CA 59.153 59.153 57.856 1.297 RESID 136 (L): CB 42.362 42.362 42.020 0.342 RESID 136 (L): H 8.456 8.456 8.001 0.455 RESID 137 (L): N 116.989 116.989 116.331 0.658 RESID 137 (L): HA 4.189 4.189 4.107 0.082 RESID 137 (L): C 178.647 178.647 178.553 0.094 RESID 137 (L): CA 58.269 58.269 56.955 1.315 RESID 137 (L): CB 43.184 43.184 41.584 1.600 RESID 137 (L): H 7.714 7.714 8.543 -0.829 RESID 138 (T): N 107.380 107.380 111.673 -4.293 RESID 138 (T): HA 4.276 4.276 4.270 0.006 RESID 138 (T): C 174.668 174.668 174.770 -0.102 RESID 138 (T): CA 63.230 63.230 63.541 -0.311 RESID 138 (T): CB 70.329 70.329 69.120 1.209 RESID 138 (T): H 7.450 7.450 7.791 -0.341 RESID 139 (S): N 115.703 115.703 115.839 -0.136 RESID 139 (S): HA 4.486 4.486 4.547 -0.061 RESID 139 (S): C 175.546 175.546 173.796 1.750 RESID 139 (S): CA 58.670 58.670 58.965 -0.295 RESID 139 (S): CB 65.182 65.182 64.355 0.827 RESID 139 (S): H 7.221 7.221 7.453 -0.232 RESID 140 (D): N 126.239 126.239 120.857 5.382 RESID 140 (D): HA 4.566 4.566 4.594 -0.028 RESID 140 (D): C 176.755 176.755 177.206 -0.451 RESID 140 (D): CA 56.569 56.569 56.135 0.434 RESID 140 (D): CB 41.422 41.422 41.093 0.329 RESID 140 (D): H 8.824 8.824 8.681 0.143 RESID 141 (L): N 117.979 117.979 119.811 -1.832 RESID 141 (L): HA 4.225 4.225 4.378 -0.153 RESID 141 (L): C 176.879 176.879 177.164 -0.285 RESID 141 (L): CA 56.843 56.843 54.988 1.855 RESID 141 (L): CB 44.608 44.608 42.484 2.124 RESID 141 (L): H 8.134 8.134 7.542 0.592 RESID 142 (V): N 112.212 112.212 120.542 -8.330 RESID 142 (V): HA 4.456 4.456 4.027 0.429 RESID 142 (V): C 175.487 175.487 176.242 -0.755 RESID 142 (V): CA 61.586 61.586 62.144 -0.558 RESID 142 (V): CB 34.917 34.917 31.875 3.042 RESID 142 (V): H 7.050 7.050 7.726 -0.676 RESID 143 (K): N 125.343 125.343 127.216 -1.873 RESID 143 (K): C 177.272 177.272 178.072 -0.800 RESID 143 (K): CA 57.832 57.832 55.775 2.057 RESID 143 (K): CB 33.036 33.036 33.102 -0.067 RESID 143 (K): H 8.486 8.486 8.356 0.130 RESID 144 (S): N 119.014 119.014 120.683 -1.669 RESID 144 (S): C 175.271 175.271 174.616 0.655 RESID 144 (S): CA 61.452 61.452 60.578 0.874 RESID 144 (S): CB 63.947 63.947 63.212 0.735 RESID 144 (S): H 8.516 8.516 8.753 -0.237 RESID 145 (S): N 115.671 115.671 115.493 0.178 RESID 145 (S): HA 4.371 4.371 4.711 -0.340 RESID 145 (S): C 174.636 174.636 173.542 1.094 RESID 145 (S): CA 60.795 60.795 57.772 3.023 RESID 145 (S): CB 64.536 64.536 63.274 1.262 RESID 145 (S): H 8.111 8.111 8.033 0.078 RESID 146 (N): N 120.680 120.680 119.955 0.725 RESID 146 (N): HA 4.924 4.924 4.822 0.102 RESID 146 (N): C 173.188 173.188 173.166 0.022 RESID 146 (N): CA 53.982 53.982 53.382 0.600 RESID 146 (N): CB 39.738 39.738 40.169 -0.431 RESID 146 (N): H 8.301 8.301 8.439 -0.138 RESID 147 (V): N 117.770 117.770 118.080 -0.310 RESID 147 (V): HA 4.583 4.583 4.534 0.049 RESID 147 (V): C 174.671 174.671 174.461 0.210 RESID 147 (V): CA 62.228 62.228 61.044 1.184 RESID 147 (V): CB 35.257 35.257 35.205 0.052 RESID 147 (V): H 7.519 7.519 7.546 -0.027 RESID 148 (K): N 128.488 128.488 128.100 0.388 RESID 148 (K): HA 4.608 4.608 4.490 0.118 RESID 148 (K): C 174.586 174.586 174.952 -0.366 RESID 148 (K): CA 55.919 55.919 54.112 1.807 RESID 148 (K): CB 35.958 35.958 32.982 2.976 RESID 148 (K): H 8.852 8.852 9.169 -0.317 RESID 149 (V): N 124.716 124.716 128.058 -3.342 RESID 149 (V): HA 4.738 4.738 5.094 -0.356 RESID 149 (V): C 175.194 175.194 176.076 -0.882 RESID 149 (V): CA 61.916 61.916 61.226 0.690 RESID 149 (V): CB 35.831 35.831 33.255 2.576 RESID 149 (V): H 8.398 8.398 8.467 -0.069 RESID 150 (T): N 122.209 122.209 122.954 -0.745 RESID 150 (T): HA 4.481 4.481 4.766 -0.285 RESID 150 (T): C 171.249 171.249 172.964 -1.715 RESID 150 (T): CA 62.736 62.736 61.311 1.425 RESID 150 (T): CB 72.174 72.174 71.690 0.484 RESID 150 (T): H 8.568 8.568 9.148 -0.580 RESID 151 (T): N 123.096 123.096 125.044 -1.948 RESID 151 (T): HA 5.444 5.444 4.636 0.808 RESID 151 (T): C 173.987 173.987 172.992 0.995 RESID 151 (T): CA 63.147 63.147 62.546 0.601 RESID 151 (T): CB 70.199 70.199 69.829 0.370 RESID 151 (T): H 7.918 7.918 9.291 -1.373 RESID 152 (E): N 126.410 126.410 124.826 1.584 RESID 152 (E): CA 55.349 55.349 53.829 1.520 RESID 152 (E): CB 34.084 34.084 33.703 0.381 RESID 152 (E): H 9.248 9.248 8.673 0.575 RESID 153 (N): HA 4.427 4.427 4.568 -0.141 RESID 153 (N): C 176.914 176.914 176.781 0.133 RESID 153 (N): CA 53.304 53.304 54.438 -1.134 RESID 153 (N): CB 38.376 38.376 38.465 -0.089 RESID 154 (G): N 105.279 105.279 112.701 -7.422 RESID 154 (G): C 170.905 170.905 173.707 -2.802 RESID 154 (G): CA 46.791 46.791 45.797 0.994 RESID 154 (G): H 9.426 9.426 8.736 0.690 RESID 155 (E): N 122.830 122.830 121.328 1.502 RESID 155 (E): C 173.770 173.770 174.878 -1.108 RESID 155 (E): CA 55.292 55.292 54.836 0.456 RESID 155 (E): CB 31.208 31.208 32.712 -1.504 RESID 155 (E): H 7.742 7.742 7.774 -0.032 RESID 156 (V): N 127.366 127.366 125.053 2.313 RESID 156 (V): HA 4.357 4.357 4.594 -0.237 RESID 156 (V): C 173.759 173.759 173.717 0.042 RESID 156 (V): CA 62.607 62.607 60.269 2.338 RESID 156 (V): CB 34.441 34.441 33.518 0.923 RESID 156 (V): H 8.452 8.452 8.903 -0.451 RESID 157 (F): N 125.804 125.804 129.813 -4.009 RESID 157 (F): C 175.407 175.407 174.000 1.407 RESID 157 (F): CA 56.953 56.953 56.084 0.869 RESID 157 (F): CB 42.634 42.634 42.327 0.307 RESID 157 (F): H 9.672 9.672 9.396 0.276 RESID 158 (L): N 119.140 119.140 125.824 -6.684 RESID 158 (L): C 174.102 174.102 175.272 -1.170 RESID 158 (L): CA 53.165 53.165 54.137 -0.972 RESID 158 (L): CB 46.561 46.561 46.759 -0.198 RESID 158 (L): H 7.509 7.509 9.058 -1.549 RESID 159 (M): N 119.471 119.471 122.400 -2.929 RESID 159 (M): HA 4.143 4.143 4.779 -0.636 RESID 159 (M): C 173.915 173.915 174.243 -0.328 RESID 159 (M): CA 54.937 54.937 54.872 0.065 RESID 159 (M): CB 39.588 39.588 36.254 3.334 RESID 160 (G): N 108.581 108.581 110.660 -2.079 RESID 160 (G): C 171.109 171.109 171.519 -0.410 RESID 160 (G): CA 45.663 45.663 45.121 0.542 RESID 160 (G): H 8.259 8.259 8.012 0.247 RESID 161 (L): N 124.573 124.573 122.965 1.608 RESID 161 (L): HA 5.339 5.339 4.734 0.605 RESID 161 (L): C 175.915 175.915 176.560 -0.645 RESID 161 (L): CA 55.199 55.199 54.154 1.045 RESID 161 (L): CB 44.401 44.401 43.463 0.938 RESID 161 (L): H 7.557 7.557 7.768 -0.211 RESID 162 (V): N 116.068 116.068 119.138 -3.070 RESID 162 (V): HA 4.872 4.872 4.677 0.195 RESID 162 (V): C 176.196 176.196 174.987 1.209 RESID 162 (V): CA 59.465 59.465 59.806 -0.341 RESID 162 (V): CB 38.054 38.054 35.758 2.296 RESID 162 (V): H 8.074 8.074 9.059 -0.985 RESID 163 (T): N 110.506 110.506 111.941 -1.435 RESID 163 (T): HA 4.904 4.904 4.755 0.149 RESID 163 (T): C 176.154 176.154 175.919 0.235 RESID 163 (T): CA 61.435 61.435 60.423 1.012 RESID 163 (T): CB 72.267 72.267 71.016 1.251 RESID 163 (T): H 8.404 8.404 9.213 -0.809 RESID 164 (E): N 120.861 120.861 120.740 0.121 RESID 164 (E): HA 3.834 3.834 4.238 -0.404 RESID 164 (E): C 179.011 179.011 178.907 0.104 RESID 164 (E): CA 61.681 61.681 60.572 1.109 RESID 164 (E): CB 30.191 30.191 29.038 1.153 RESID 164 (E): H 9.096 9.096 9.056 0.040 RESID 165 (R): N 118.341 118.341 119.451 -1.110 RESID 165 (R): HA 4.021 4.021 4.121 -0.100 RESID 165 (R): C 179.511 179.511 178.873 0.638 RESID 165 (R): CA 60.433 60.433 58.387 2.046 RESID 165 (R): CB 31.087 31.087 29.624 1.463 RESID 165 (R): H 8.291 8.291 7.845 0.446 RESID 166 (E): N 121.042 121.042 119.616 1.426 RESID 166 (E): HA 3.788 3.788 4.125 -0.337 RESID 166 (E): C 177.706 177.706 178.990 -1.284 RESID 166 (E): CA 59.949 59.949 59.589 0.360 RESID 166 (E): CB 31.872 31.872 29.138 2.734 RESID 166 (E): H 7.553 7.553 7.911 -0.358 RESID 167 (A): N 120.640 120.640 122.689 -2.049 RESID 167 (A): HA 3.272 3.272 4.091 -0.819 RESID 167 (A): C 180.024 180.024 179.577 0.447 RESID 167 (A): CA 55.641 55.641 55.324 0.317 RESID 167 (A): CB 21.064 21.064 18.385 2.679 RESID 167 (A): H 8.259 8.259 8.455 -0.196 RESID 168 (K): N 117.065 117.065 119.165 -2.100 RESID 168 (K): HA 3.973 3.973 4.020 -0.047 RESID 168 (K): C 178.704 178.704 178.555 0.149 RESID 168 (K): CA 59.996 59.996 59.368 0.627 RESID 168 (K): CB 33.356 33.356 32.556 0.800 RESID 168 (K): H 7.535 7.535 8.430 -0.895 RESID 169 (A): N 120.746 120.746 121.072 -0.326 RESID 169 (A): HA 4.188 4.188 4.071 0.117 RESID 169 (A): C 179.694 179.694 179.353 0.341 RESID 169 (A): CA 55.795 55.795 54.941 0.855 RESID 169 (A): CB 19.795 19.795 18.233 1.562 RESID 169 (A): H 7.580 7.580 7.815 -0.235 RESID 170 (A): N 118.980 118.980 121.579 -2.599 RESID 170 (A): HA 3.865 3.865 3.892 -0.027 RESID 170 (A): C 178.507 178.507 179.028 -0.521 RESID 170 (A): CA 56.023 56.023 55.114 0.909 RESID 170 (A): CB 19.204 19.204 18.520 0.684 RESID 170 (A): H 8.769 8.769 8.378 0.391 RESID 171 (A): N 118.298 118.298 121.150 -2.852 RESID 171 (A): HA 3.869 3.869 3.879 -0.010 RESID 171 (A): C 179.203 179.203 179.196 0.007 RESID 171 (A): CA 56.351 56.351 55.041 1.310 RESID 171 (A): CB 19.188 19.188 18.172 1.016 RESID 171 (A): H 7.925 7.925 8.043 -0.118 RESID 172 (D): N 118.848 118.848 119.697 -0.849 RESID 172 (D): HA 4.239 4.239 4.383 -0.144 RESID 172 (D): C 179.525 179.525 179.012 0.513 RESID 172 (D): CA 58.445 58.445 57.451 0.994 RESID 172 (D): CB 42.059 42.059 40.533 1.526 RESID 172 (D): H 8.117 8.117 8.228 -0.111 RESID 173 (I): N 120.033 120.033 120.397 -0.364 RESID 173 (I): HA 3.509 3.509 3.773 -0.264 RESID 173 (I): C 179.201 179.201 177.795 1.406 RESID 173 (I): CA 66.398 66.398 62.612 3.786 RESID 173 (I): CB 39.670 39.670 36.790 2.880 RESID 173 (I): H 8.240 8.240 8.199 0.041 RESID 174 (A): N 120.173 120.173 122.712 -2.539 RESID 174 (A): HA 3.886 3.886 3.996 -0.110 RESID 174 (A): C 177.672 177.672 178.789 -1.117 RESID 174 (A): CA 56.380 56.380 55.269 1.111 RESID 174 (A): CB 20.197 20.197 18.397 1.800 RESID 174 (A): H 8.197 8.197 8.419 -0.222 RESID 175 (S): N 108.010 108.010 112.815 -4.805 RESID 175 (S): C 174.965 174.965 175.509 -0.544 RESID 175 (S): CA 61.762 61.762 60.379 1.383 RESID 175 (S): CB 64.079 64.079 63.462 0.617 RESID 175 (S): H 7.974 7.974 7.848 0.126 RESID 176 (R): N 119.407 119.407 119.748 -0.341 RESID 176 (R): HA 4.356 4.356 4.274 0.082 RESID 176 (R): C 176.356 176.356 176.633 -0.277 RESID 176 (R): CA 57.232 57.232 56.983 0.249 RESID 176 (R): CB 31.991 31.991 31.206 0.785 RESID 176 (R): H 7.106 7.106 7.325 -0.219 RESID 177 (V): N 123.370 123.370 117.978 5.392 RESID 177 (V): HA 3.813 3.813 4.163 -0.350 RESID 177 (V): C 176.045 176.045 175.599 0.446 RESID 177 (V): CA 64.456 64.456 62.366 2.090 RESID 177 (V): CB 32.353 32.353 32.034 0.319 RESID 177 (V): H 7.164 7.164 7.833 -0.669 RESID 178 (S): N 124.502 124.502 121.461 3.041 RESID 178 (S): HA 4.134 4.134 4.638 -0.504 RESID 178 (S): C 174.839 174.839 175.465 -0.626 RESID 178 (S): CA 61.111 61.111 58.279 2.832 RESID 178 (S): CB 63.956 63.956 63.701 0.255 RESID 178 (S): H 8.614 8.614 8.492 0.122 RESID 179 (G): N 113.033 113.033 111.392 1.641 RESID 179 (G): C 174.218 174.218 174.127 0.091 RESID 179 (G): CA 45.624 45.624 44.827 0.798 RESID 179 (G): H 8.641 8.641 8.750 -0.109 RESID 180 (V): N 120.308 120.308 122.049 -1.741 RESID 180 (V): C 177.308 177.308 175.809 1.499 RESID 180 (V): CA 65.359 65.359 63.511 1.848 RESID 180 (V): CB 33.044 33.044 31.923 1.121 RESID 180 (V): H 7.420 7.420 7.740 -0.320 RESID 181 (K): N 128.378 128.378 128.130 0.248 RESID 181 (K): HA 4.248 4.248 4.331 -0.083 RESID 181 (K): CA 58.138 58.138 56.923 1.215 RESID 181 (K): CB 35.204 35.204 33.481 1.723 RESID 181 (K): H 9.219 9.219 8.536 0.683 RESID 182 (R): N 116.903 116.903 117.936 -1.033 RESID 182 (R): C 172.453 172.453 173.470 -1.017 RESID 182 (R): CA 56.369 56.369 55.563 0.806 RESID 182 (R): CB 34.045 34.045 34.876 -0.831 RESID 182 (R): H 7.368 7.368 7.949 -0.581 RESID 183 (V): N 124.241 124.241 125.351 -1.110 RESID 183 (V): HA 4.788 4.788 4.854 -0.066 RESID 183 (V): C 174.415 174.415 174.831 -0.416 RESID 183 (V): CA 61.776 61.776 60.332 1.444 RESID 183 (V): CB 35.232 35.232 34.708 0.524 RESID 183 (V): H 8.585 8.585 8.601 -0.016 RESID 184 (T): N 127.394 127.394 125.783 1.611 RESID 184 (T): C 173.659 173.659 173.072 0.587 RESID 184 (T): CA 62.080 62.080 61.975 0.105 RESID 184 (T): CB 70.757 70.757 68.300 2.457 RESID 184 (T): H 9.265 9.265 8.512 0.753 RESID 185 (T): N 116.034 116.034 120.460 -4.426 RESID 185 (T): HA 4.295 4.295 4.690 -0.395 RESID 185 (T): C 172.793 172.793 173.452 -0.659 RESID 185 (T): CA 60.672 60.672 60.940 -0.268 RESID 185 (T): CB 70.517 70.517 71.665 -1.148 RESID 185 (T): H 8.778 8.778 8.402 0.376 RESID 186 (A): N 128.899 128.899 129.642 -0.743 RESID 186 (A): HA 4.511 4.511 4.443 0.068 RESID 186 (A): C 176.369 176.369 175.986 0.383 RESID 186 (A): CA 51.345 51.345 50.566 0.779 RESID 186 (A): CB 18.315 18.315 19.653 -1.338 RESID 186 (A): H 8.417 8.417 8.275 0.142 RESID 187 (F): N 119.217 119.217 122.243 -3.026 RESID 187 (F): HA 4.752 4.752 4.489 0.263 RESID 187 (F): C 175.942 175.942 174.781 1.161 RESID 187 (F): CA 58.675 58.675 56.528 2.147 RESID 187 (F): CB 41.500 41.500 38.426 3.074 RESID 187 (F): H 8.001 8.001 7.252 0.749 RESID 188 (T): N 118.642 118.642 117.348 1.294 RESID 188 (T): HA 4.321 4.321 4.406 -0.085 RESID 188 (T): C 172.658 172.658 173.139 -0.481 RESID 188 (T): CA 62.719 62.719 60.667 2.051 RESID 188 (T): CB 71.311 71.311 70.658 0.653 RESID 188 (T): H 8.827 8.827 7.877 0.950 RESID 189 (F): N 123.641 123.641 125.515 -1.874 RESID 189 (F): HA 5.586 5.586 5.715 -0.129 RESID 189 (F): C 177.333 177.333 176.463 0.870 RESID 189 (F): CA 57.927 57.927 55.563 2.364 RESID 189 (F): CB 40.986 40.986 39.988 0.998 RESID 189 (F): H 8.584 8.584 8.638 -0.054 RESID 190 (I): N 123.187 123.187 126.528 -3.341 RESID 190 (I): HA 4.072 4.072 4.079 -0.007 RESID 190 (I): C 175.978 175.978 176.497 -0.519 RESID 190 (I): CA 61.931 61.931 61.687 0.244 RESID 190 (I): CB 40.896 40.896 37.719 3.176 RESID 190 (I): H 8.158 8.158 8.923 -0.765 RESID 191 (K): N 126.625 126.625 126.390 0.235 RESID 191 (K): HA 4.395 4.395 3.867 0.528 RESID 191 (K): C 176.830 176.830 177.184 -0.354 RESID 191 (K): CA 57.262 57.262 58.587 -1.325 RESID 191 (K): CB 34.168 34.168 31.656 2.512 RESID 191 (K): H 8.556 8.556 9.101 -0.545 RESID 192 (G): N 110.452 110.452 104.675 5.777 RESID 192 (G): C 174.485 174.485 175.178 -0.693 RESID 192 (G): CA 46.216 46.216 44.672 1.544 RESID 192 (G): H 8.496 8.496 8.567 -0.071 RESID 193 (G): N 109.018 109.018 110.019 -1.001 RESID 193 (G): C 174.313 174.313 174.239 0.074 RESID 193 (G): CA 46.237 46.237 45.763 0.474 RESID 193 (G): H 8.408 8.408 8.141 0.267 RESID 194 (L): N 121.462 121.462 125.663 -4.201 RESID 194 (L): HA 4.305 4.305 4.529 -0.224 RESID 194 (L): C 177.477 177.477 175.933 1.544 RESID 194 (L): CA 56.150 56.150 54.482 1.668 RESID 194 (L): CB 43.316 43.316 40.868 2.447 RESID 194 (L): H 8.191 8.191 7.681 0.510 RESID 195 (E): N 121.232 121.232 123.911 -2.679 RESID 195 (E): HA 4.178 4.178 4.571 -0.393 RESID 195 (E): C 176.233 176.233 175.193 1.040 RESID 195 (E): CA 57.534 57.534 54.807 2.727 RESID 195 (E): CB 31.060 31.060 32.043 -0.983 RESID 195 (E): H 8.495 8.495 8.471 0.024 N HA C CA CB H RESID 22 (A): -3.547 -0.117 -0.221 1.522 2.699 -0.705 RESID 23 (A): -2.088 -0.076 -0.977 -0.881 1.312 0.320 RESID 24 (V): 2.374 -0.476 0.065 2.972 3.181 0.128 RESID 25 (V): -0.871 -0.092 1.256 1.061 3.146 0.186 RESID 26 (G): -1.552 ----- 0.177 0.783 ----- 0.852 RESID 27 (T): -1.904 -0.044 0.456 0.524 2.412 0.254 RESID 28 (A): -3.462 -0.221 1.182 1.062 -0.041 0.044 RESID 29 (A): -3.024 -0.353 0.064 1.067 0.959 0.205 RESID 30 (V): -1.669 -0.281 0.339 2.337 1.580 -0.120 RESID 31 (G): 3.496 ----- -0.339 0.336 ----- 0.249 RESID 32 (T): -3.592 -0.023 -0.142 0.601 2.003 0.038 RESID 33 (K): -0.876 -0.115 1.227 1.155 0.863 0.008 RESID 34 (A): -0.770 -0.342 1.717 0.903 0.704 -0.042 RESID 35 (A): -0.292 -0.334 0.938 1.091 0.990 0.259 RESID 36 (T): 0.884 -0.140 -0.123 0.078 1.708 -0.130 RESID 37 (D): 3.101 0.149 ----- 1.185 -0.494 0.339 RESID 38 (P): ----- 0.158 0.556 1.581 0.914 ----- RESID 39 (R): 2.047 0.223 0.849 0.891 2.680 0.068 RESID 40 (S): 2.831 -0.026 -0.383 -0.513 0.586 -0.300 RESID 41 (V): -1.637 0.082 0.729 0.552 1.369 0.097 RESID 42 (G): -1.589 ----- 0.236 1.641 ----- 0.015 RESID 43 (T): -3.460 0.229 -0.415 -0.126 1.817 -0.303 RESID 44 (Q): -3.163 -0.152 1.336 1.478 -0.072 -0.808 RESID 45 (V): 0.032 -0.106 -0.228 -0.168 1.631 0.309 RESID 46 (D): -2.953 -0.264 0.037 2.473 -1.031 0.288 RESID 47 (D): -2.728 -0.168 -0.642 1.127 1.180 -0.260 RESID 48 (G): -0.631 ----- 0.677 0.818 ----- 0.519 RESID 49 (T): 0.060 -0.070 -0.326 -0.595 0.104 -0.932 RESID 50 (L): 1.500 -0.112 -0.511 1.364 -0.017 -0.157 RESID 51 (E): -2.555 -0.432 -0.393 1.535 0.110 0.427 RESID 52 (V): -0.196 0.080 1.733 0.403 1.280 -0.718 RESID 53 (R): 0.392 0.069 1.854 0.936 2.372 0.378 RESID 54 (V): 5.378 0.007 -0.043 1.944 0.910 0.451 RESID 55 (N): -1.146 -0.018 1.253 1.277 1.009 0.396 RESID 56 (S): -1.337 -0.018 0.109 0.776 0.425 0.166 RESID 57 (A): -0.043 0.059 1.416 1.465 0.934 -0.288 RESID 58 (L): -0.725 0.060 0.191 0.695 0.568 0.184 RESID 59 (S): -0.399 -0.071 -1.434 0.592 1.300 -0.104 RESID 60 (K): -3.179 -0.047 -0.466 -0.293 0.451 -0.576 RESID 61 (D): -0.233 -0.051 -1.367 0.217 3.076 -0.386 RESID 62 (E): -1.294 0.100 0.624 0.227 0.859 0.559 RESID 63 (Q): 1.080 0.044 0.294 2.053 2.243 -0.497 RESID 64 (I): -0.257 -0.365 0.478 2.208 0.058 0.863 RESID 65 (K): -1.393 -0.218 0.870 1.191 1.461 -0.080 RESID 66 (K): -5.275 0.088 1.135 0.506 2.023 -0.143 RESID 67 (E): 0.129 -0.052 0.302 2.001 1.156 0.395 RESID 68 (A): -4.027 0.343 -0.235 -0.243 1.460 0.077 RESID 69 (R): -1.062 -0.539 -0.859 1.540 1.619 -0.431 RESID 70 (I): 0.354 0.218 -0.027 0.410 0.613 -0.246 RESID 71 (N): 2.524 0.088 -0.965 0.999 1.480 0.122 RESID 72 (V): -1.548 0.257 0.302 0.833 3.174 -0.115 RESID 73 (T): 1.861 -0.227 -1.298 0.631 1.346 -0.156 RESID 74 (A): 0.435 0.608 0.647 0.225 2.638 1.594 RESID 75 (Y): -1.984 -0.377 0.407 2.355 0.087 0.306 RESID 76 (Q): 5.512 -0.130 0.500 -0.111 0.690 0.652 RESID 77 (G): 1.195 ----- -0.086 1.321 ----- 0.161 RESID 78 (K): 0.072 0.288 0.320 1.807 -0.413 0.810 RESID 79 (V): 5.227 -0.460 -1.736 2.085 1.165 0.313 RESID 80 (L): 4.584 -0.456 -0.013 1.473 -0.948 0.337 RESID 81 (L): -0.957 -0.649 -0.863 0.598 -0.979 -0.779 RESID 82 (V): -3.112 -1.439 -1.726 0.088 0.524 -0.227 RESID 83 (G): -2.689 ----- 3.168 -1.751 ----- 1.203 RESID 84 (Q): 4.915 ----- 0.780 2.264 0.260 0.149 RESID 85 (S): -4.731 ----- ----- 7.094 2.603 -0.143 RESID 86 (P): ----- -0.031 0.179 1.034 1.264 ----- RESID 87 (N): -3.515 -0.015 0.715 1.518 1.883 -0.205 RESID 88 (A): -0.108 -0.087 0.573 1.171 0.689 0.238 RESID 89 (E): 1.680 0.005 0.849 1.768 1.086 -0.402 RESID 90 (L): -1.802 0.026 -0.314 1.077 -0.116 0.395 RESID 91 (S): -2.212 -0.176 -0.781 -0.356 0.811 -0.634 RESID 92 (A): -3.558 -0.232 1.831 1.324 0.471 -0.392 RESID 93 (R): 1.097 0.048 -0.204 1.154 1.316 -0.432 RESID 94 (A): -0.077 -0.201 -0.560 0.710 1.021 -0.159 RESID 95 (K): -2.475 -0.219 -1.545 1.374 0.922 -0.163 RESID 96 (Q): 0.988 -0.110 0.566 1.341 0.684 0.042 RESID 97 (I): 0.422 ----- 2.189 2.149 1.401 0.404 RESID 98 (A): 0.213 -0.145 -1.036 1.741 1.135 0.415 RESID 99 (M): -3.399 -0.360 -1.100 1.157 1.055 ----- RESID 100 (G): -4.167 ----- 0.539 0.240 ----- -0.452 RESID 101 (V): -0.451 -0.390 1.049 1.765 -0.395 -0.926 RESID 102 (D): 1.635 -0.417 -0.186 2.718 -0.155 0.036 RESID 103 (G): 7.415 ----- 0.252 0.006 ----- 0.337 RESID 104 (A): -1.977 0.027 -1.653 -0.070 0.279 -0.289 RESID 105 (N): 2.103 0.139 1.177 1.633 1.630 0.482 RESID 106 (E): -0.439 0.443 0.047 1.391 2.462 -0.449 RESID 107 (V): 2.018 ----- -0.404 0.980 2.563 0.450 RESID 108 (Y): 2.341 ----- -0.359 0.570 1.300 0.620 RESID 109 (N): -0.986 -0.689 0.132 1.213 -1.832 0.070 RESID 110 (E): 1.617 ----- 0.117 0.179 -1.951 -0.445 RESID 111 (I): -4.461 -1.392 0.459 5.211 -0.358 -1.221 RESID 112 (R): 1.681 ----- 0.036 -0.861 3.481 -0.292 RESID 113 (Q): 1.105 0.476 1.705 0.848 -0.695 0.773 RESID 114 (G): 2.687 ----- -2.017 1.001 ----- 0.125 RESID 115 (Q): -5.301 -0.178 ----- -0.317 0.930 -0.344 RESID 116 (P): ----- ----- 0.928 2.140 1.298 ----- RESID 117 (I): -1.392 0.302 -0.994 -0.073 0.618 -1.778 RESID 118 (G): 2.598 ----- 0.673 0.115 ----- 0.551 RESID 119 (L): -2.624 -0.129 1.641 0.952 1.121 -0.139 RESID 120 (G): 1.104 ----- 1.251 0.644 ----- 0.364 RESID 121 (E): 1.727 0.061 0.143 2.076 1.596 -0.371 RESID 122 (A): -0.571 0.187 0.865 0.921 0.584 0.639 RESID 123 (S): 1.189 0.205 0.466 0.238 0.479 0.217 RESID 124 (N): 2.061 -0.039 -0.079 1.337 0.594 -0.057 RESID 125 (D): -0.373 0.038 0.079 1.002 0.009 -0.506 RESID 126 (T): -0.011 -0.155 0.683 -0.097 0.836 0.187 RESID 127 (W): 0.848 0.087 0.864 1.933 0.200 0.376 RESID 128 (I): 0.444 0.127 -0.236 1.668 0.381 -0.097 RESID 129 (T): 2.336 -0.446 -0.731 0.900 0.645 0.201 RESID 130 (T): -0.214 -0.252 0.667 1.540 1.143 0.358 RESID 131 (K): 2.574 -0.094 0.711 0.538 1.078 0.507 RESID 132 (V): 3.178 -0.263 0.375 2.533 1.134 0.998 RESID 133 (R): -2.127 -0.250 0.663 2.157 1.594 0.525 RESID 134 (S): -3.645 0.119 -0.129 0.293 0.808 -0.245 RESID 135 (Q): 0.170 0.071 1.026 0.019 1.117 0.019 RESID 136 (L): -0.626 ----- -1.142 1.297 0.342 0.455 RESID 137 (L): 0.658 0.082 0.094 1.315 1.600 -0.829 RESID 138 (T): -4.293 0.006 -0.102 -0.311 1.209 -0.341 RESID 139 (S): -0.136 -0.061 1.750 -0.295 0.827 -0.232 RESID 140 (D): 5.382 -0.028 -0.451 0.434 0.329 0.143 RESID 141 (L): -1.832 -0.153 -0.285 1.855 2.124 0.592 RESID 142 (V): -8.330 0.429 -0.755 -0.558 3.042 -0.676 RESID 143 (K): -1.873 ----- -0.800 2.057 -0.067 0.130 RESID 144 (S): -1.669 ----- 0.655 0.874 0.735 -0.237 RESID 145 (S): 0.178 -0.340 1.094 3.023 1.262 0.078 RESID 146 (N): 0.725 0.102 0.022 0.600 -0.431 -0.138 RESID 147 (V): -0.310 0.049 0.210 1.184 0.052 -0.027 RESID 148 (K): 0.388 0.118 -0.366 1.807 2.976 -0.317 RESID 149 (V): -3.342 -0.356 -0.882 0.690 2.576 -0.069 RESID 150 (T): -0.745 -0.285 -1.715 1.425 0.484 -0.580 RESID 151 (T): -1.948 0.808 0.995 0.601 0.370 -1.373 RESID 152 (E): 1.584 ----- ----- 1.520 0.381 0.575 RESID 153 (N): ----- -0.141 0.133 -1.134 -0.089 ----- RESID 154 (G): -7.422 ----- -2.802 0.994 ----- 0.690 RESID 155 (E): 1.502 ----- -1.108 0.456 -1.504 -0.032 RESID 156 (V): 2.313 -0.237 0.042 2.338 0.923 -0.451 RESID 157 (F): -4.009 ----- 1.407 0.869 0.307 0.276 RESID 158 (L): -6.684 ----- -1.170 -0.972 -0.198 -1.549 RESID 159 (M): -2.929 -0.636 -0.328 0.065 3.334 ----- RESID 160 (G): -2.079 ----- -0.410 0.542 ----- 0.247 RESID 161 (L): 1.608 0.605 -0.645 1.045 0.938 -0.211 RESID 162 (V): -3.070 0.195 1.209 -0.341 2.296 -0.985 RESID 163 (T): -1.435 0.149 0.235 1.012 1.251 -0.809 RESID 164 (E): 0.121 -0.404 0.104 1.109 1.153 0.040 RESID 165 (R): -1.110 -0.100 0.638 2.046 1.463 0.446 RESID 166 (E): 1.426 -0.337 -1.284 0.360 2.734 -0.358 RESID 167 (A): -2.049 -0.819 0.447 0.317 2.679 -0.196 RESID 168 (K): -2.100 -0.047 0.149 0.627 0.800 -0.895 RESID 169 (A): -0.326 0.117 0.341 0.855 1.562 -0.235 RESID 170 (A): -2.599 -0.027 -0.521 0.909 0.684 0.391 RESID 171 (A): -2.852 -0.010 0.007 1.310 1.016 -0.118 RESID 172 (D): -0.849 -0.144 0.513 0.994 1.526 -0.111 RESID 173 (I): -0.364 -0.264 1.406 3.786 2.880 0.041 RESID 174 (A): -2.539 -0.110 -1.117 1.111 1.800 -0.222 RESID 175 (S): -4.805 ----- -0.544 1.383 0.617 0.126 RESID 176 (R): -0.341 0.082 -0.277 0.249 0.785 -0.219 RESID 177 (V): 5.392 -0.350 0.446 2.090 0.319 -0.669 RESID 178 (S): 3.041 -0.504 -0.626 2.832 0.255 0.122 RESID 179 (G): 1.641 ----- 0.091 0.798 ----- -0.109 RESID 180 (V): -1.741 ----- 1.499 1.848 1.121 -0.320 RESID 181 (K): 0.248 -0.083 ----- 1.215 1.723 0.683 RESID 182 (R): -1.033 ----- -1.017 0.806 -0.831 -0.581 RESID 183 (V): -1.110 -0.066 -0.416 1.444 0.524 -0.016 RESID 184 (T): 1.611 ----- 0.587 0.105 2.457 0.753 RESID 185 (T): -4.426 -0.395 -0.659 -0.268 -1.148 0.376 RESID 186 (A): -0.743 0.068 0.383 0.779 -1.338 0.142 RESID 187 (F): -3.026 0.263 1.161 2.147 3.074 0.749 RESID 188 (T): 1.294 -0.085 -0.481 2.051 0.653 0.950 RESID 189 (F): -1.874 -0.129 0.870 2.364 0.998 -0.054 RESID 190 (I): -3.341 -0.007 -0.519 0.244 3.176 -0.765 RESID 191 (K): 0.235 0.528 -0.354 -1.325 2.512 -0.545 RESID 192 (G): 5.777 ----- -0.693 1.544 ----- -0.071 RESID 193 (G): -1.001 ----- 0.074 0.474 ----- 0.267 RESID 194 (L): -4.201 -0.224 1.544 1.668 2.447 0.510 RESID 195 (E): -2.679 -0.393 1.040 2.727 -0.983 0.024 DATA CS_STAT_INFO N RMS: 2.655 ppm Count: 171 Average Difference: 0.552 +/- 2.604 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 172 Average Difference: 0.047 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 0.907 ppm Count: 170 Average Difference: -0.124 +/- 0.902 ppm DATA CS_STAT_INFO CA RMS: 1.488 ppm Count: 175 Average Difference: -1.046 +/- 1.062 ppm DATA CS_STAT_INFO CB RMS: 1.499 ppm Count: 159 Average Difference: -1.027 +/- 1.096 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 169 Average Difference: 0.009 +/- 0.503 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 21 (A): N 127.789 127.789 130.250 -2.461 RESID 21 (A): HA 4.324 4.324 4.572 -0.248 RESID 21 (A): C 177.168 177.168 176.718 0.450 RESID 21 (A): CA 53.291 53.291 52.084 1.207 RESID 21 (A): CB 20.155 20.155 18.387 1.768 RESID 21 (A): H 8.335 8.335 8.765 -0.430 RESID 22 (A): N 123.346 123.346 124.200 -0.854 RESID 22 (A): HA 4.288 4.288 4.191 0.097 RESID 22 (A): C 177.313 177.313 178.167 -0.854 RESID 22 (A): CA 53.111 53.111 52.632 0.479 RESID 22 (A): CB 20.474 20.474 19.093 1.381 RESID 22 (A): H 8.067 8.067 8.618 -0.551 RESID 23 (A): N 123.325 123.325 119.519 3.806 RESID 23 (A): HA 4.290 4.290 4.124 0.166 RESID 23 (A): C 177.255 177.255 176.882 0.373 RESID 23 (A): CA 53.157 53.157 52.761 0.396 RESID 23 (A): CB 20.565 20.565 18.029 2.536 RESID 23 (A): H 8.222 8.222 8.366 -0.144 RESID 24 (V): N 119.719 119.719 117.785 1.934 RESID 24 (V): HA 3.979 3.979 3.749 0.230 RESID 24 (V): C 175.486 175.486 175.110 0.376 RESID 24 (V): CA 63.610 63.610 63.448 0.162 RESID 24 (V): CB 33.682 33.682 31.068 2.614 RESID 24 (V): H 8.024 8.024 7.499 0.525 RESID 25 (V): N 124.681 124.681 123.443 1.238 RESID 25 (V): HA 4.105 4.105 4.552 -0.447 RESID 25 (V): C 176.474 176.474 176.994 -0.520 RESID 25 (V): CA 62.955 62.955 60.441 2.514 RESID 25 (V): CB 33.800 33.800 34.516 -0.716 RESID 25 (V): H 8.163 8.163 7.905 0.258 RESID 26 (G): N 114.084 114.084 109.890 4.194 RESID 26 (G): C 173.504 173.504 174.587 -1.083 RESID 26 (G): CA 45.708 45.708 45.580 0.128 RESID 26 (G): H 8.708 8.708 8.813 -0.105 RESID 27 (T): N 112.911 112.911 119.541 -6.630 RESID 27 (T): HA 4.278 4.278 4.251 0.027 RESID 27 (T): C 174.608 174.608 173.380 1.228 RESID 27 (T): CA 62.387 62.387 62.947 -0.560 RESID 27 (T): CB 71.565 71.565 69.206 2.359 RESID 27 (T): H 8.144 8.144 7.850 0.294 RESID 28 (A): N 126.827 126.827 128.315 -1.488 RESID 28 (A): HA 4.361 4.361 4.513 -0.152 RESID 28 (A): C 177.378 177.378 176.460 0.918 RESID 28 (A): CA 53.301 53.301 51.499 1.802 RESID 28 (A): CB 20.067 20.067 21.280 -1.214 RESID 28 (A): H 8.565 8.565 8.278 0.287 RESID 29 (A): N 124.929 124.929 125.749 -0.820 RESID 29 (A): HA 4.358 4.358 4.557 -0.199 RESID 29 (A): C 177.686 177.686 177.023 0.663 RESID 29 (A): CA 53.347 53.347 52.024 1.323 RESID 29 (A): CB 20.121 20.121 18.297 1.824 RESID 29 (A): H 8.561 8.561 8.371 0.190 RESID 30 (V): N 119.449 119.449 119.948 -0.499 RESID 30 (V): HA 4.031 4.031 4.426 -0.395 RESID 30 (V): C 176.732 176.732 175.804 0.928 RESID 30 (V): CA 63.739 63.739 61.157 2.582 RESID 30 (V): CB 33.525 33.525 30.716 2.809 RESID 30 (V): H 8.199 8.199 7.945 0.254 RESID 31 (G): N 113.570 113.570 113.008 0.562 RESID 31 (G): C 173.927 173.927 174.077 -0.150 RESID 31 (G): CA 45.737 45.737 45.387 0.350 RESID 31 (G): H 8.408 8.408 8.262 0.146 RESID 32 (T): N 115.558 115.558 117.410 -1.852 RESID 32 (T): HA 4.390 4.390 4.444 -0.054 RESID 32 (T): C 174.286 174.286 174.185 0.101 RESID 32 (T): CA 62.866 62.866 62.176 0.690 RESID 32 (T): CB 71.394 71.394 69.383 2.011 RESID 32 (T): H 8.159 8.159 7.941 0.218 RESID 33 (K): N 125.475 125.475 126.568 -1.093 RESID 33 (K): HA 4.385 4.385 4.617 -0.232 RESID 33 (K): C 176.047 176.047 176.293 -0.246 RESID 33 (K): CA 57.307 57.307 56.065 1.242 RESID 33 (K): CB 34.152 34.152 32.336 1.816 RESID 33 (K): H 8.566 8.566 8.632 -0.066 RESID 34 (A): N 125.792 125.792 127.139 -1.347 RESID 34 (A): HA 4.292 4.292 4.463 -0.171 RESID 34 (A): C 177.258 177.258 176.990 0.268 RESID 34 (A): CA 53.174 53.174 51.324 1.850 RESID 34 (A): CB 20.591 20.591 17.717 2.874 RESID 34 (A): H 8.192 8.192 8.585 -0.393 RESID 35 (A): N 123.435 123.435 123.667 -0.232 RESID 35 (A): HA 4.361 4.361 4.375 -0.014 RESID 35 (A): C 177.752 177.752 177.971 -0.219 RESID 35 (A): CA 53.530 53.530 51.890 1.640 RESID 35 (A): CB 20.117 20.117 19.160 0.958 RESID 35 (A): H 8.331 8.331 7.514 0.817 RESID 36 (T): N 113.087 113.087 118.690 -5.603 RESID 36 (T): HA 4.276 4.276 4.304 -0.028 RESID 36 (T): C 174.021 174.021 173.622 0.399 RESID 36 (T): CA 62.599 62.599 62.415 0.184 RESID 36 (T): CB 70.801 70.801 67.768 3.033 RESID 36 (T): H 8.011 8.011 8.580 -0.569 RESID 37 (D): N 124.568 124.568 123.927 0.641 RESID 37 (D): HA 4.897 4.897 4.983 -0.086 RESID 37 (D): CA 52.826 52.826 51.393 1.433 RESID 37 (D): CB 42.509 42.509 43.735 -1.226 RESID 37 (D): H 8.385 8.385 7.899 0.486 RESID 38 (P): HA 4.406 4.406 4.338 0.068 RESID 38 (P): C 177.563 177.563 177.384 0.179 RESID 38 (P): CA 64.966 64.966 64.453 0.513 RESID 38 (P): CB 33.137 33.137 31.953 1.184 RESID 39 (R): N 118.650 118.650 118.162 0.488 RESID 39 (R): HA 4.253 4.253 4.573 -0.320 RESID 39 (R): C 177.031 177.031 176.131 0.900 RESID 39 (R): CA 57.624 57.624 55.135 2.489 RESID 39 (R): CB 31.158 31.158 28.657 2.501 RESID 39 (R): H 8.447 8.447 7.647 0.800 RESID 40 (S): N 115.525 115.525 115.530 -0.005 RESID 40 (S): HA 4.449 4.449 4.293 0.156 RESID 40 (S): C 174.646 174.646 174.828 -0.182 RESID 40 (S): CA 59.384 59.384 60.112 -0.728 RESID 40 (S): CB 64.705 64.705 63.578 1.127 RESID 40 (S): H 8.069 8.069 7.956 0.113 RESID 41 (V): N 121.035 121.035 122.676 -1.641 RESID 41 (V): HA 4.135 4.135 4.214 -0.079 RESID 41 (V): C 176.664 176.664 175.852 0.812 RESID 41 (V): CA 63.497 63.497 61.910 1.587 RESID 41 (V): CB 33.529 33.529 32.003 1.526 RESID 41 (V): H 7.945 7.945 7.975 -0.030 RESID 42 (G): N 111.918 111.918 114.504 -2.586 RESID 42 (G): C 174.263 174.263 174.221 0.042 RESID 42 (G): CA 46.257 46.257 45.192 1.065 RESID 42 (G): H 8.417 8.417 8.712 -0.295 RESID 43 (T): N 114.612 114.612 116.745 -2.133 RESID 43 (T): HA 4.276 4.276 4.256 0.020 RESID 43 (T): C 174.296 174.296 174.225 0.071 RESID 43 (T): CA 62.747 62.747 63.519 -0.772 RESID 43 (T): CB 70.787 70.787 68.147 2.640 RESID 43 (T): H 8.022 8.022 7.645 0.377 RESID 44 (Q): N 123.904 123.904 124.632 -0.728 RESID 44 (Q): HA 4.363 4.363 4.474 -0.111 RESID 44 (Q): C 175.572 175.572 174.702 0.870 RESID 44 (Q): CA 56.331 56.331 55.309 1.022 RESID 44 (Q): CB 30.324 30.324 28.938 1.386 RESID 44 (Q): H 8.449 8.449 8.712 -0.263 RESID 45 (V): N 123.584 123.584 118.168 5.416 RESID 45 (V): HA 4.157 4.157 4.408 -0.251 RESID 45 (V): C 175.015 175.015 175.178 -0.163 RESID 45 (V): CA 62.374 62.374 61.667 0.707 RESID 45 (V): CB 34.335 34.335 32.441 1.894 RESID 45 (V): H 8.436 8.436 7.716 0.720 RESID 46 (D): N 125.417 125.417 123.078 2.339 RESID 46 (D): HA 4.472 4.472 4.835 -0.363 RESID 46 (D): C 175.617 175.617 176.048 -0.431 RESID 46 (D): CA 55.283 55.283 53.469 1.814 RESID 46 (D): CB 42.855 42.855 44.661 -1.806 RESID 46 (D): H 8.319 8.319 8.301 0.018 RESID 47 (D): N 122.000 122.000 126.049 -4.049 RESID 47 (D): HA 4.237 4.237 4.354 -0.117 RESID 47 (D): C 177.746 177.746 178.156 -0.410 RESID 47 (D): CA 58.855 58.855 57.478 1.377 RESID 47 (D): CB 41.971 41.971 40.706 1.265 RESID 47 (D): H 8.461 8.461 8.777 -0.316 RESID 48 (G): N 106.617 106.617 107.359 -0.742 RESID 48 (G): C 176.805 176.805 175.919 0.886 RESID 48 (G): CA 48.034 48.034 47.404 0.630 RESID 48 (G): H 8.474 8.474 8.138 0.336 RESID 49 (T): N 119.992 119.992 119.631 0.361 RESID 49 (T): HA 3.901 3.901 3.984 -0.083 RESID 49 (T): C 176.215 176.215 176.535 -0.320 RESID 49 (T): CA 67.179 67.179 67.011 0.168 RESID 49 (T): CB 68.770 68.770 68.609 0.161 RESID 49 (T): H 7.923 7.923 7.671 0.252 RESID 50 (L): N 123.588 123.588 122.058 1.530 RESID 50 (L): HA 3.935 3.935 3.949 -0.014 RESID 50 (L): C 178.218 178.218 178.369 -0.151 RESID 50 (L): CA 59.300 59.300 59.068 0.232 RESID 50 (L): CB 41.767 41.767 41.710 0.057 RESID 50 (L): H 8.344 8.344 8.369 -0.025 RESID 51 (E): N 117.872 117.872 119.982 -2.110 RESID 51 (E): HA 3.559 3.559 3.957 -0.398 RESID 51 (E): C 178.893 178.893 179.358 -0.465 RESID 51 (E): CA 61.399 61.399 59.966 1.433 RESID 51 (E): CB 29.881 29.881 29.760 0.121 RESID 51 (E): H 8.308 8.308 8.274 0.034 RESID 52 (V): N 119.174 119.174 118.615 0.559 RESID 52 (V): HA 3.750 3.750 3.665 0.085 RESID 52 (V): C 179.479 179.479 178.339 1.140 RESID 52 (V): CA 67.576 67.576 66.762 0.814 RESID 52 (V): CB 32.675 32.675 31.503 1.172 RESID 52 (V): H 7.759 7.759 8.576 -0.817 RESID 53 (R): N 121.213 121.213 120.096 1.117 RESID 53 (R): HA 4.084 4.084 4.150 -0.066 RESID 53 (R): C 180.414 180.414 178.653 1.761 RESID 53 (R): CA 60.850 60.850 59.166 1.684 RESID 53 (R): CB 32.440 32.440 29.639 2.801 RESID 53 (R): H 8.619 8.619 7.976 0.643 RESID 54 (V): N 120.336 120.336 120.272 0.064 RESID 54 (V): HA 3.720 3.720 3.794 -0.074 RESID 54 (V): C 177.448 177.448 176.760 0.688 RESID 54 (V): CA 67.747 67.747 65.275 2.472 RESID 54 (V): CB 32.504 32.504 31.924 0.580 RESID 54 (V): H 8.789 8.789 8.059 0.730 RESID 55 (N): N 118.616 118.616 119.092 -0.476 RESID 55 (N): HA 4.343 4.343 4.446 -0.103 RESID 55 (N): C 178.677 178.677 177.780 0.897 RESID 55 (N): CA 58.322 58.322 56.335 1.987 RESID 55 (N): CB 39.679 39.679 38.325 1.354 RESID 55 (N): H 8.691 8.691 8.645 0.046 RESID 56 (S): N 115.419 115.419 116.129 -0.710 RESID 56 (S): HA 4.159 4.159 4.238 -0.079 RESID 56 (S): C 176.564 176.564 176.495 0.069 RESID 56 (S): CA 62.591 62.591 61.921 0.670 RESID 56 (S): CB 63.682 63.682 62.946 0.737 RESID 56 (S): H 8.744 8.744 8.627 0.117 RESID 57 (A): N 124.318 124.318 125.302 -0.984 RESID 57 (A): HA 4.107 4.107 4.091 0.016 RESID 57 (A): C 180.741 180.741 179.533 1.208 RESID 57 (A): CA 56.307 56.307 54.826 1.481 RESID 57 (A): CB 19.296 19.296 18.218 1.077 RESID 57 (A): H 7.638 7.638 7.634 0.004 RESID 58 (L): N 118.543 118.543 117.995 0.548 RESID 58 (L): HA 3.974 3.974 3.887 0.087 RESID 58 (L): C 178.656 178.656 178.631 0.025 RESID 58 (L): CA 59.108 59.108 57.776 1.332 RESID 58 (L): CB 42.838 42.838 42.145 0.693 RESID 58 (L): H 8.392 8.392 8.342 0.050 RESID 59 (S): N 110.851 110.851 110.672 0.179 RESID 59 (S): HA 4.122 4.122 4.279 -0.157 RESID 59 (S): C 174.223 174.223 175.624 -1.401 RESID 59 (S): CA 61.658 61.658 60.485 1.173 RESID 59 (S): CB 64.420 64.420 63.034 1.386 RESID 59 (S): H 7.832 7.832 7.932 -0.100 RESID 60 (K): N 118.073 118.073 120.608 -2.535 RESID 60 (K): HA 4.157 4.157 4.226 -0.069 RESID 60 (K): C 176.340 176.340 176.905 -0.565 RESID 60 (K): CA 57.565 57.565 58.222 -0.657 RESID 60 (K): CB 33.415 33.415 32.941 0.474 RESID 60 (K): H 7.073 7.073 7.487 -0.414 RESID 61 (D): N 121.471 121.471 120.071 1.400 RESID 61 (D): HA 4.697 4.697 4.780 -0.083 RESID 61 (D): C 174.671 174.671 175.882 -1.211 RESID 61 (D): CA 54.534 54.534 53.316 1.218 RESID 61 (D): CB 43.767 43.767 40.613 3.154 RESID 61 (D): H 7.517 7.517 7.744 -0.227 RESID 62 (E): N 125.751 125.751 126.810 -1.059 RESID 62 (E): HA 3.910 3.910 3.813 0.097 RESID 62 (E): C 178.138 178.138 177.611 0.527 RESID 62 (E): CA 60.448 60.448 60.511 -0.063 RESID 62 (E): CB 30.782 30.782 29.906 0.876 RESID 62 (E): H 8.682 8.682 8.305 0.377 RESID 63 (Q): N 117.838 117.838 117.646 0.192 RESID 63 (Q): HA 4.121 4.121 4.096 0.025 RESID 63 (Q): C 178.380 178.380 178.143 0.237 RESID 63 (Q): CA 60.271 60.271 58.357 1.914 RESID 63 (Q): CB 29.815 29.815 27.369 2.446 RESID 63 (Q): H 8.064 8.064 8.681 -0.617 RESID 64 (I): N 121.112 121.112 119.564 1.548 RESID 64 (I): HA 3.428 3.428 3.854 -0.426 RESID 64 (I): C 177.601 177.601 176.275 1.326 RESID 64 (I): CA 67.211 67.211 63.959 3.252 RESID 64 (I): CB 38.348 38.348 38.188 0.160 RESID 64 (I): H 8.421 8.421 7.661 0.760 RESID 65 (K): N 116.289 116.289 114.302 1.987 RESID 65 (K): HA 4.088 4.088 4.453 -0.365 RESID 65 (K): C 178.269 178.269 177.498 0.771 RESID 65 (K): CA 59.040 59.040 56.939 2.101 RESID 65 (K): CB 33.345 33.345 33.197 0.149 RESID 65 (K): H 8.016 8.016 7.572 0.444 RESID 66 (K): N 115.520 115.520 120.167 -4.647 RESID 66 (K): HA 4.324 4.324 4.236 0.088 RESID 66 (K): C 178.543 178.543 177.363 1.180 RESID 66 (K): CA 59.184 59.184 58.520 0.664 RESID 66 (K): CB 35.252 35.252 33.138 2.114 RESID 66 (K): H 7.764 7.764 8.155 -0.391 RESID 67 (E): N 115.048 115.048 117.069 -2.021 RESID 67 (E): HA 4.459 4.459 4.400 0.059 RESID 67 (E): C 175.334 175.334 175.732 -0.398 RESID 67 (E): CA 58.002 58.002 56.650 1.352 RESID 67 (E): CB 33.301 33.301 31.095 2.206 RESID 67 (E): H 8.331 8.331 7.941 0.390 RESID 68 (A): N 119.016 119.016 121.801 -2.785 RESID 68 (A): HA 5.003 5.003 4.507 0.496 RESID 68 (A): C 174.999 174.999 175.277 -0.278 RESID 68 (A): CA 50.847 50.847 50.919 -0.072 RESID 68 (A): CB 23.074 23.074 22.058 1.016 RESID 68 (A): H 7.870 7.870 7.294 0.576 RESID 69 (R): N 122.196 122.196 120.243 1.953 RESID 69 (R): HA 4.382 4.382 4.832 -0.450 RESID 69 (R): C 173.247 173.247 173.885 -0.638 RESID 69 (R): CA 56.591 56.591 54.689 1.902 RESID 69 (R): CB 33.540 33.540 32.334 1.206 RESID 69 (R): H 8.562 8.562 8.802 -0.240 RESID 70 (I): N 125.388 125.388 124.745 0.643 RESID 70 (I): HA 4.855 4.855 4.355 0.500 RESID 70 (I): C 174.775 174.775 174.636 0.139 RESID 70 (I): CA 60.378 60.378 59.956 0.422 RESID 70 (I): CB 41.422 41.422 40.776 0.646 RESID 70 (I): H 8.211 8.211 8.399 -0.188 RESID 71 (N): N 126.356 126.356 122.604 3.752 RESID 71 (N): HA 5.169 5.169 4.981 0.188 RESID 71 (N): C 172.962 172.962 173.992 -1.030 RESID 71 (N): CA 52.569 52.569 51.514 1.055 RESID 71 (N): CB 42.743 42.743 41.724 1.019 RESID 71 (N): H 9.211 9.211 8.909 0.302 RESID 72 (V): N 119.007 119.007 124.944 -5.937 RESID 72 (V): HA 4.887 4.887 4.551 0.336 RESID 72 (V): C 175.226 175.226 175.031 0.195 RESID 72 (V): CA 61.602 61.602 60.584 1.018 RESID 72 (V): CB 36.098 36.098 34.267 1.831 RESID 72 (V): H 8.300 8.300 8.564 -0.264 RESID 73 (T): N 123.404 123.404 124.208 -0.804 RESID 73 (T): HA 4.684 4.684 4.695 -0.011 RESID 73 (T): C 171.621 171.621 172.845 -1.224 RESID 73 (T): CA 62.043 62.043 61.634 0.409 RESID 73 (T): CB 72.668 72.668 71.057 1.611 RESID 73 (T): H 8.601 8.601 9.051 -0.450 RESID 74 (A): N 129.797 129.797 129.637 0.160 RESID 74 (A): HA 5.725 5.725 5.138 0.587 RESID 74 (A): C 176.399 176.399 175.862 0.537 RESID 74 (A): CA 50.702 50.702 50.859 -0.158 RESID 74 (A): CB 24.470 24.470 21.678 2.792 RESID 74 (A): H 10.017 10.017 8.594 1.423 RESID 75 (Y): N 119.098 119.098 120.524 -1.426 RESID 75 (Y): HA 4.612 4.612 5.030 -0.418 RESID 75 (Y): C 174.901 174.901 174.863 0.038 RESID 75 (Y): CA 59.532 59.532 57.201 2.331 RESID 75 (Y): CB 41.521 41.521 41.103 0.417 RESID 75 (Y): H 8.929 8.929 8.330 0.599 RESID 76 (Q): N 130.882 130.882 124.539 6.343 RESID 76 (Q): HA 3.727 3.727 3.943 -0.216 RESID 76 (Q): C 176.768 176.768 175.776 0.992 RESID 76 (Q): CA 57.026 57.026 57.756 -0.730 RESID 76 (Q): CB 27.602 27.602 28.063 -0.461 RESID 76 (Q): H 10.082 10.082 9.679 0.403 RESID 77 (G): N 106.396 106.396 104.459 1.937 RESID 77 (G): C 173.173 173.173 173.078 0.095 RESID 77 (G): CA 46.664 46.664 44.941 1.724 RESID 77 (G): H 9.218 9.218 8.441 0.777 RESID 78 (K): N 121.088 121.088 119.987 1.101 RESID 78 (K): HA 4.891 4.891 5.008 -0.117 RESID 78 (K): C 175.585 175.585 175.125 0.460 RESID 78 (K): CA 56.458 56.458 53.931 2.527 RESID 78 (K): CB 33.459 33.459 34.485 -1.026 RESID 78 (K): H 7.964 7.964 7.414 0.550 RESID 79 (V): N 122.912 122.912 117.812 5.100 RESID 79 (V): HA 4.309 4.309 4.765 -0.456 RESID 79 (V): C 172.662 172.662 174.371 -1.709 RESID 79 (V): CA 62.667 62.667 60.836 1.831 RESID 79 (V): CB 35.267 35.267 34.368 0.899 RESID 79 (V): H 8.898 8.898 8.720 0.178 RESID 80 (L): N 131.036 131.036 127.560 3.476 RESID 80 (L): HA 4.937 4.937 5.462 -0.525 RESID 80 (L): C 174.406 174.406 174.185 0.221 RESID 80 (L): CA 54.962 54.962 53.101 1.861 RESID 80 (L): CB 45.283 45.283 44.880 0.403 RESID 80 (L): H 9.508 9.508 9.181 0.327 RESID 81 (L): N 124.583 124.583 128.460 -3.877 RESID 81 (L): HA 4.888 4.888 5.500 -0.612 RESID 81 (L): C 174.480 174.480 175.271 -0.791 RESID 81 (L): CA 53.850 53.850 53.502 0.348 RESID 81 (L): CB 44.127 44.127 45.530 -1.403 RESID 81 (L): H 8.364 8.364 9.306 -0.942 RESID 82 (V): N 113.407 113.407 116.909 -3.502 RESID 82 (V): HA 4.131 4.131 5.541 -1.410 RESID 82 (V): C 173.952 173.952 174.796 -0.844 RESID 82 (V): CA 58.973 58.973 59.257 -0.284 RESID 82 (V): CB 35.546 35.546 35.183 0.363 RESID 82 (V): H 8.180 8.180 8.787 -0.607 RESID 83 (G): N 107.677 107.677 111.052 -3.375 RESID 83 (G): C 174.886 174.886 171.616 3.270 RESID 83 (G): CA 44.504 44.504 46.217 -1.713 RESID 83 (G): H 9.662 9.662 8.650 1.012 RESID 84 (Q): N 123.584 123.584 117.230 6.354 RESID 84 (Q): C 174.350 174.350 173.479 0.871 RESID 84 (Q): CA 56.850 56.850 54.045 2.805 RESID 84 (Q): CB 33.853 33.853 32.963 0.890 RESID 84 (Q): H 9.057 9.057 9.081 -0.024 RESID 85 (S): N 114.430 114.430 118.196 -3.766 RESID 85 (S): CA 62.782 62.782 55.400 7.382 RESID 85 (S): CB 67.222 67.222 65.553 1.669 RESID 85 (S): H 8.366 8.366 8.565 -0.199 RESID 86 (P): HA 4.354 4.354 4.416 -0.062 RESID 86 (P): C 175.810 175.810 176.430 -0.620 RESID 86 (P): CA 65.003 65.003 64.208 0.795 RESID 86 (P): CB 33.354 33.354 32.245 1.109 RESID 87 (N): N 112.562 112.562 116.914 -4.352 RESID 87 (N): HA 4.898 4.898 4.809 0.089 RESID 87 (N): C 175.699 175.699 175.125 0.574 RESID 87 (N): CA 53.244 53.244 52.166 1.078 RESID 87 (N): CB 42.290 42.290 39.856 2.434 RESID 87 (N): H 7.400 7.400 8.051 -0.651 RESID 88 (A): N 127.024 127.024 128.197 -1.173 RESID 88 (A): HA 4.042 4.042 4.133 -0.091 RESID 88 (A): C 179.540 179.540 178.942 0.598 RESID 88 (A): CA 55.607 55.607 54.636 0.971 RESID 88 (A): CB 19.528 19.528 18.800 0.728 RESID 88 (A): H 9.111 9.111 8.914 0.197 RESID 89 (E): N 120.709 120.709 119.085 1.624 RESID 89 (E): HA 4.060 4.060 4.071 -0.011 RESID 89 (E): C 179.667 179.667 178.807 0.860 RESID 89 (E): CA 60.707 60.707 59.159 1.548 RESID 89 (E): CB 29.721 29.721 28.773 0.948 RESID 89 (E): H 8.527 8.527 8.955 -0.428 RESID 90 (L): N 119.223 119.223 120.548 -1.325 RESID 90 (L): HA 3.940 3.940 3.959 -0.019 RESID 90 (L): C 178.643 178.643 179.236 -0.593 RESID 90 (L): CA 58.650 58.650 57.555 1.095 RESID 90 (L): CB 41.765 41.765 41.843 -0.077 RESID 90 (L): H 7.949 7.949 7.496 0.453 RESID 91 (S): N 112.668 112.668 114.834 -2.166 RESID 91 (S): HA 3.942 3.942 4.095 -0.153 RESID 91 (S): C 175.678 175.678 176.460 -0.782 RESID 91 (S): CA 61.372 61.372 61.713 -0.341 RESID 91 (S): CB 63.564 63.564 62.744 0.820 RESID 91 (S): H 6.922 6.922 7.524 -0.602 RESID 92 (A): N 122.203 122.203 124.812 -2.609 RESID 92 (A): HA 3.862 3.862 4.042 -0.180 RESID 92 (A): C 180.831 180.831 179.262 1.569 RESID 92 (A): CA 56.045 56.045 55.127 0.918 RESID 92 (A): CB 18.894 18.894 18.131 0.763 RESID 92 (A): H 7.787 7.787 8.401 -0.614 RESID 93 (R): N 120.613 120.613 119.416 1.197 RESID 93 (R): HA 4.026 4.026 3.992 0.034 RESID 93 (R): C 177.924 177.924 178.237 -0.313 RESID 93 (R): CA 60.429 60.429 59.270 1.159 RESID 93 (R): CB 31.583 31.583 30.312 1.271 RESID 93 (R): H 8.112 8.112 8.432 -0.320 RESID 94 (A): N 121.200 121.200 120.832 0.368 RESID 94 (A): HA 3.754 3.754 4.020 -0.266 RESID 94 (A): C 178.440 178.440 179.255 -0.815 RESID 94 (A): CA 56.029 56.029 55.361 0.668 RESID 94 (A): CB 19.176 19.176 18.453 0.723 RESID 94 (A): H 8.101 8.101 8.142 -0.041 RESID 95 (K): N 116.685 116.685 118.459 -1.774 RESID 95 (K): HA 3.641 3.641 3.961 -0.320 RESID 95 (K): C 177.153 177.153 178.723 -1.570 RESID 95 (K): CA 61.094 61.094 59.304 1.790 RESID 95 (K): CB 33.135 33.135 32.131 1.004 RESID 95 (K): H 7.599 7.599 7.952 -0.353 RESID 96 (Q): N 118.337 118.337 118.834 -0.497 RESID 96 (Q): HA 3.946 3.946 4.109 -0.163 RESID 96 (Q): C 179.334 179.334 178.759 0.575 RESID 96 (Q): CA 59.940 59.940 58.562 1.378 RESID 96 (Q): CB 29.294 29.294 28.746 0.548 RESID 96 (Q): H 7.754 7.754 7.976 -0.222 RESID 97 (I): N 120.633 120.633 115.223 5.410 RESID 97 (I): C 179.622 179.622 177.022 2.600 RESID 97 (I): CA 66.266 66.266 63.346 2.920 RESID 97 (I): CB 39.275 39.275 37.611 1.664 RESID 97 (I): H 8.566 8.566 7.997 0.569 RESID 98 (A): N 122.084 122.084 122.470 -0.386 RESID 98 (A): HA 3.883 3.883 4.057 -0.174 RESID 98 (A): C 177.663 177.663 178.231 -0.568 RESID 98 (A): CA 56.537 56.537 54.536 2.001 RESID 98 (A): CB 20.412 20.412 19.509 0.903 RESID 98 (A): H 8.268 8.268 7.811 0.457 RESID 99 (M): N 112.053 112.053 115.103 -3.050 RESID 99 (M): HA 3.886 3.886 4.495 -0.609 RESID 99 (M): C 177.095 177.095 177.860 -0.765 RESID 99 (M): CA 58.750 58.750 56.346 2.404 RESID 99 (M): CB 34.591 34.591 34.730 -0.139 RESID 100 (G): N 104.372 104.372 109.274 -4.902 RESID 100 (G): C 174.134 174.134 173.622 0.512 RESID 100 (G): CA 45.739 45.739 45.116 0.623 RESID 100 (G): H 7.509 7.509 7.819 -0.310 RESID 101 (V): N 122.787 122.787 121.845 0.942 RESID 101 (V): HA 3.795 3.795 4.281 -0.486 RESID 101 (V): C 175.927 175.927 174.705 1.222 RESID 101 (V): CA 63.507 63.507 61.880 1.627 RESID 101 (V): CB 32.522 32.522 32.975 -0.453 RESID 101 (V): H 7.289 7.289 8.145 -0.856 RESID 102 (D): N 129.235 129.235 128.638 0.597 RESID 102 (D): HA 4.265 4.265 4.647 -0.382 RESID 102 (D): C 175.482 175.482 176.319 -0.837 RESID 102 (D): CA 57.152 57.152 54.467 2.685 RESID 102 (D): CB 41.565 41.565 40.966 0.599 RESID 102 (D): H 8.546 8.546 8.571 -0.025 RESID 103 (G): N 113.812 113.812 110.183 3.629 RESID 103 (G): C 173.605 173.605 173.351 0.254 RESID 103 (G): CA 45.623 45.623 45.816 -0.193 RESID 103 (G): H 8.500 8.500 8.396 0.104 RESID 104 (A): N 122.115 122.115 123.930 -1.815 RESID 104 (A): HA 4.270 4.270 4.422 -0.152 RESID 104 (A): C 175.845 175.845 177.078 -1.233 RESID 104 (A): CA 52.204 52.204 51.880 0.324 RESID 104 (A): CB 19.199 19.199 18.931 0.268 RESID 104 (A): H 7.714 7.714 7.881 -0.167 RESID 105 (N): N 123.360 123.360 122.340 1.020 RESID 105 (N): HA 4.791 4.791 4.638 0.152 RESID 105 (N): C 176.087 176.087 174.870 1.217 RESID 105 (N): CA 55.426 55.426 54.612 0.814 RESID 105 (N): CB 40.684 40.684 39.437 1.247 RESID 105 (N): H 9.144 9.144 8.789 0.355 RESID 106 (E): N 118.819 118.819 118.329 0.490 RESID 106 (E): HA 4.877 4.877 4.354 0.523 RESID 106 (E): C 174.076 174.076 173.996 0.080 RESID 106 (E): CA 56.775 56.775 55.314 1.461 RESID 106 (E): CB 34.853 34.853 32.749 2.104 RESID 106 (E): H 7.725 7.725 8.263 -0.538 RESID 107 (V): N 122.777 122.777 122.940 -0.163 RESID 107 (V): C 174.360 174.360 174.173 0.187 RESID 107 (V): CA 61.740 61.740 60.643 1.097 RESID 107 (V): CB 35.769 35.769 33.707 2.062 RESID 107 (V): H 8.681 8.681 8.187 0.494 RESID 108 (Y): N 128.545 128.545 128.547 -0.002 RESID 108 (Y): C 174.442 174.442 173.969 0.473 RESID 108 (Y): CA 57.327 57.327 56.373 0.954 RESID 108 (Y): CB 40.611 40.611 40.006 0.605 RESID 108 (Y): H 9.594 9.594 9.237 0.357 RESID 109 (N): N 121.787 121.787 122.399 -0.612 RESID 109 (N): HA 4.892 4.892 5.616 -0.724 RESID 109 (N): C 174.608 174.608 174.633 -0.025 RESID 109 (N): CA 52.984 52.984 51.949 1.036 RESID 109 (N): CB 39.208 39.208 41.263 -2.055 RESID 109 (N): H 8.899 8.899 8.877 0.022 RESID 110 (E): N 126.212 126.212 125.298 0.914 RESID 110 (E): C 174.859 174.859 174.593 0.266 RESID 110 (E): CA 54.985 54.985 55.143 -0.158 RESID 110 (E): CB 30.059 30.059 32.497 -2.438 RESID 110 (E): H 8.586 8.586 9.065 -0.479 RESID 111 (I): N 120.638 120.638 124.804 -4.166 RESID 111 (I): HA 3.385 3.385 4.685 -1.300 RESID 111 (I): C 177.395 177.395 176.842 0.553 RESID 111 (I): CA 64.041 64.041 58.803 5.238 RESID 111 (I): CB 38.786 38.786 38.248 0.538 RESID 111 (I): H 7.510 7.510 8.710 -1.200 RESID 112 (R): N 128.288 128.288 128.676 -0.388 RESID 112 (R): C 175.255 175.255 175.183 0.072 RESID 112 (R): CA 53.742 53.742 54.121 -0.379 RESID 112 (R): CB 31.351 31.351 27.919 3.432 RESID 112 (R): H 8.382 8.382 8.886 -0.504 RESID 113 (Q): N 121.245 121.245 121.087 0.158 RESID 113 (Q): HA 4.960 4.960 4.463 0.497 RESID 113 (Q): C 176.722 176.722 174.991 1.731 RESID 113 (Q): CA 56.227 56.227 55.373 0.854 RESID 113 (Q): CB 29.898 29.898 28.923 0.975 RESID 113 (Q): H 8.565 8.565 7.878 0.687 RESID 114 (G): N 115.185 115.185 113.858 1.327 RESID 114 (G): C 171.061 171.061 173.191 -2.130 RESID 114 (G): CA 45.317 45.317 44.890 0.427 RESID 114 (G): H 8.151 8.151 8.083 0.068 RESID 115 (Q): N 115.852 115.852 120.627 -4.775 RESID 115 (Q): HA 4.484 4.484 4.642 -0.158 RESID 115 (Q): CA 54.033 54.033 54.467 -0.434 RESID 115 (Q): CB 29.558 29.558 30.267 -0.709 RESID 115 (Q): H 7.903 7.903 8.409 -0.506 RESID 116 (P): C 177.337 177.337 176.871 0.466 RESID 116 (P): CA 64.336 64.336 62.657 1.679 RESID 116 (P): CB 33.714 33.714 32.374 1.340 RESID 117 (I): N 118.035 118.035 119.881 -1.846 RESID 117 (I): HA 4.245 4.245 4.081 0.164 RESID 117 (I): C 175.481 175.481 175.704 -0.223 RESID 117 (I): CA 62.714 62.714 62.196 0.518 RESID 117 (I): CB 39.312 39.312 38.519 0.793 RESID 117 (I): H 7.235 7.235 8.581 -1.346 RESID 118 (G): N 106.683 106.683 105.459 1.224 RESID 118 (G): C 174.367 174.367 174.053 0.314 RESID 118 (G): CA 44.869 44.869 44.622 0.247 RESID 118 (G): H 8.117 8.117 7.598 0.519 RESID 119 (L): N 118.761 118.761 121.127 -2.366 RESID 119 (L): HA 4.072 4.072 4.241 -0.169 RESID 119 (L): C 180.666 180.666 178.923 1.743 RESID 119 (L): CA 58.816 58.816 57.339 1.478 RESID 119 (L): CB 43.027 43.027 41.996 1.030 RESID 119 (L): H 8.388 8.388 8.470 -0.082 RESID 120 (G): N 109.088 109.088 106.722 2.366 RESID 120 (G): C 177.039 177.039 176.198 0.841 RESID 120 (G): CA 47.986 47.986 47.157 0.829 RESID 120 (G): H 8.921 8.921 8.459 0.462 RESID 121 (E): N 123.826 123.826 121.767 2.059 RESID 121 (E): HA 4.127 4.127 4.186 -0.059 RESID 121 (E): C 178.795 178.795 178.625 0.170 RESID 121 (E): CA 60.744 60.744 58.934 1.810 RESID 121 (E): CB 30.620 30.620 28.849 1.771 RESID 121 (E): H 8.173 8.173 8.519 -0.346 RESID 122 (A): N 122.626 122.626 123.434 -0.808 RESID 122 (A): HA 4.205 4.205 4.249 -0.044 RESID 122 (A): C 180.721 180.721 179.906 0.815 RESID 122 (A): CA 56.059 56.059 54.933 1.126 RESID 122 (A): CB 19.080 19.080 18.232 0.848 RESID 122 (A): H 8.443 8.443 7.797 0.646 RESID 123 (S): N 114.755 114.755 113.824 0.931 RESID 123 (S): HA 4.381 4.381 4.136 0.245 RESID 123 (S): C 177.353 177.353 176.947 0.406 RESID 123 (S): CA 62.656 62.656 62.337 0.319 RESID 123 (S): CB 63.438 63.438 62.877 0.561 RESID 123 (S): H 8.349 8.349 7.942 0.407 RESID 124 (N): N 122.791 122.791 120.774 2.017 RESID 124 (N): HA 4.669 4.669 4.929 -0.260 RESID 124 (N): C 176.973 176.973 177.589 -0.616 RESID 124 (N): CA 57.570 57.570 56.377 1.193 RESID 124 (N): CB 39.520 39.520 38.443 1.077 RESID 124 (N): H 7.759 7.759 7.576 0.183 RESID 125 (D): N 121.109 121.109 121.818 -0.709 RESID 125 (D): HA 4.448 4.448 4.449 -0.001 RESID 125 (D): C 178.314 178.314 178.817 -0.503 RESID 125 (D): CA 58.905 58.905 57.895 1.010 RESID 125 (D): CB 40.895 40.895 40.509 0.386 RESID 125 (D): H 8.176 8.176 9.033 -0.857 RESID 126 (T): N 115.915 115.915 116.407 -0.492 RESID 126 (T): HA 3.987 3.987 4.191 -0.204 RESID 126 (T): C 176.741 176.741 176.670 0.071 RESID 126 (T): CA 67.650 67.650 65.720 1.930 RESID 126 (T): CB 69.683 69.683 68.517 1.166 RESID 126 (T): H 7.896 7.896 8.539 -0.643 RESID 127 (W): N 124.991 124.991 125.085 -0.094 RESID 127 (W): HA 4.431 4.431 4.337 0.094 RESID 127 (W): C 178.246 178.246 177.835 0.411 RESID 127 (W): CA 61.962 61.962 61.031 0.932 RESID 127 (W): CB 29.875 29.875 28.969 0.906 RESID 127 (W): H 7.885 7.885 8.109 -0.224 RESID 128 (I): N 121.564 121.564 119.070 2.494 RESID 128 (I): HA 3.294 3.294 2.875 0.419 RESID 128 (I): C 177.992 177.992 177.684 0.308 RESID 128 (I): CA 67.452 67.452 65.621 1.831 RESID 128 (I): CB 38.461 38.461 37.616 0.845 RESID 128 (I): H 8.767 8.767 8.770 -0.003 RESID 129 (T): N 118.077 118.077 116.497 1.580 RESID 129 (T): HA 3.450 3.450 3.940 -0.490 RESID 129 (T): C 175.846 175.846 176.736 -0.890 RESID 129 (T): CA 68.366 68.366 67.370 0.996 RESID 129 (T): CB 69.176 69.176 68.463 0.713 RESID 129 (T): H 8.748 8.748 8.025 0.723 RESID 130 (T): N 116.905 116.905 118.233 -1.328 RESID 130 (T): HA 3.783 3.783 3.891 -0.108 RESID 130 (T): C 176.583 176.583 176.042 0.541 RESID 130 (T): CA 67.805 67.805 67.489 0.316 RESID 130 (T): CB 69.648 69.648 68.795 0.853 RESID 130 (T): H 8.059 8.059 8.244 -0.185 RESID 131 (K): N 124.221 124.221 122.039 2.182 RESID 131 (K): HA 3.904 3.904 4.057 -0.153 RESID 131 (K): C 179.483 179.483 178.921 0.562 RESID 131 (K): CA 59.847 59.847 59.499 0.347 RESID 131 (K): CB 32.891 32.891 32.004 0.887 RESID 131 (K): H 8.146 8.146 8.064 0.082 RESID 132 (V): N 120.235 120.235 116.041 4.194 RESID 132 (V): HA 3.349 3.349 3.656 -0.307 RESID 132 (V): C 178.101 178.101 177.718 0.383 RESID 132 (V): CA 68.299 68.299 66.041 2.258 RESID 132 (V): CB 32.609 32.609 31.481 1.128 RESID 132 (V): H 9.176 9.176 8.100 1.076 RESID 133 (R): N 117.544 117.544 120.403 -2.859 RESID 133 (R): HA 3.797 3.797 3.929 -0.132 RESID 133 (R): C 178.925 178.925 178.668 0.257 RESID 133 (R): CA 61.552 61.552 59.870 1.681 RESID 133 (R): CB 31.128 31.128 29.965 1.163 RESID 133 (R): H 8.690 8.690 7.897 0.793 RESID 134 (S): N 113.254 113.254 115.848 -2.594 RESID 134 (S): HA 4.210 4.210 4.152 0.058 RESID 134 (S): C 176.870 176.870 177.365 -0.495 RESID 134 (S): CA 62.751 62.751 61.946 0.805 RESID 134 (S): CB 63.623 63.623 62.496 1.127 RESID 134 (S): H 8.074 8.074 8.340 -0.266 RESID 135 (Q): N 120.359 120.359 120.128 0.231 RESID 135 (Q): HA 4.130 4.130 4.115 0.015 RESID 135 (Q): C 179.464 179.464 177.996 1.468 RESID 135 (Q): CA 58.853 58.853 58.345 0.508 RESID 135 (Q): CB 29.922 29.922 28.866 1.056 RESID 135 (Q): H 7.944 7.944 8.172 -0.228 RESID 136 (L): N 120.435 120.435 119.727 0.708 RESID 136 (L): C 178.802 178.802 179.296 -0.494 RESID 136 (L): CA 59.153 59.153 58.165 0.988 RESID 136 (L): CB 42.362 42.362 42.637 -0.275 RESID 136 (L): H 8.456 8.456 7.638 0.818 RESID 137 (L): N 116.989 116.989 116.279 0.710 RESID 137 (L): HA 4.189 4.189 4.102 0.087 RESID 137 (L): C 178.647 178.647 178.425 0.222 RESID 137 (L): CA 58.269 58.269 56.980 1.290 RESID 137 (L): CB 43.184 43.184 41.249 1.935 RESID 137 (L): H 7.714 7.714 8.579 -0.865 RESID 138 (T): N 107.380 107.380 109.645 -2.265 RESID 138 (T): HA 4.276 4.276 4.155 0.121 RESID 138 (T): C 174.668 174.668 175.293 -0.625 RESID 138 (T): CA 63.230 63.230 63.299 -0.069 RESID 138 (T): CB 70.329 70.329 69.130 1.199 RESID 138 (T): H 7.450 7.450 7.786 -0.336 RESID 139 (S): N 115.703 115.703 118.311 -2.608 RESID 139 (S): HA 4.486 4.486 4.522 -0.036 RESID 139 (S): C 175.546 175.546 174.056 1.490 RESID 139 (S): CA 58.670 58.670 58.759 -0.089 RESID 139 (S): CB 65.182 65.182 64.324 0.858 RESID 139 (S): H 7.221 7.221 7.537 -0.316 RESID 140 (D): N 126.239 126.239 123.251 2.988 RESID 140 (D): HA 4.566 4.566 4.457 0.109 RESID 140 (D): C 176.755 176.755 178.088 -1.333 RESID 140 (D): CA 56.569 56.569 56.745 -0.176 RESID 140 (D): CB 41.422 41.422 41.055 0.367 RESID 140 (D): H 8.824 8.824 8.752 0.072 RESID 141 (L): N 117.979 117.979 117.559 0.420 RESID 141 (L): HA 4.225 4.225 4.302 -0.077 RESID 141 (L): C 176.879 176.879 177.178 -0.299 RESID 141 (L): CA 56.843 56.843 56.181 0.662 RESID 141 (L): CB 44.608 44.608 41.933 2.675 RESID 141 (L): H 8.134 8.134 7.744 0.390 RESID 142 (V): N 112.212 112.212 118.092 -5.880 RESID 142 (V): HA 4.456 4.456 4.153 0.303 RESID 142 (V): C 175.487 175.487 175.738 -0.251 RESID 142 (V): CA 61.586 61.586 62.209 -0.623 RESID 142 (V): CB 34.917 34.917 32.393 2.524 RESID 142 (V): H 7.050 7.050 7.273 -0.223 RESID 143 (K): N 125.343 125.343 126.215 -0.872 RESID 143 (K): C 177.272 177.272 177.468 -0.196 RESID 143 (K): CA 57.832 57.832 53.830 4.002 RESID 143 (K): CB 33.036 33.036 34.242 -1.206 RESID 143 (K): H 8.486 8.486 8.546 -0.060 RESID 144 (S): N 119.014 119.014 118.056 0.958 RESID 144 (S): C 175.271 175.271 175.186 0.085 RESID 144 (S): CA 61.452 61.452 61.138 0.314 RESID 144 (S): CB 63.947 63.947 62.928 1.019 RESID 144 (S): H 8.516 8.516 8.750 -0.234 RESID 145 (S): N 115.671 115.671 116.010 -0.339 RESID 145 (S): HA 4.371 4.371 4.636 -0.265 RESID 145 (S): C 174.636 174.636 173.918 0.718 RESID 145 (S): CA 60.795 60.795 57.627 3.167 RESID 145 (S): CB 64.536 64.536 62.562 1.974 RESID 145 (S): H 8.111 8.111 8.487 -0.376 RESID 146 (N): N 120.680 120.680 119.613 1.067 RESID 146 (N): HA 4.924 4.924 4.791 0.133 RESID 146 (N): C 173.188 173.188 173.727 -0.539 RESID 146 (N): CA 53.982 53.982 53.475 0.507 RESID 146 (N): CB 39.738 39.738 40.819 -1.081 RESID 146 (N): H 8.301 8.301 7.858 0.443 RESID 147 (V): N 117.770 117.770 118.863 -1.093 RESID 147 (V): HA 4.583 4.583 4.167 0.416 RESID 147 (V): C 174.671 174.671 174.607 0.064 RESID 147 (V): CA 62.228 62.228 60.469 1.759 RESID 147 (V): CB 35.257 35.257 33.009 2.248 RESID 147 (V): H 7.519 7.519 7.850 -0.331 RESID 148 (K): N 128.488 128.488 128.276 0.212 RESID 148 (K): HA 4.608 4.608 4.616 -0.008 RESID 148 (K): C 174.586 174.586 174.990 -0.404 RESID 148 (K): CA 55.919 55.919 53.689 2.230 RESID 148 (K): CB 35.958 35.958 33.277 2.681 RESID 148 (K): H 8.852 8.852 8.689 0.163 RESID 149 (V): N 124.716 124.716 120.256 4.460 RESID 149 (V): HA 4.738 4.738 5.086 -0.348 RESID 149 (V): C 175.194 175.194 175.263 -0.069 RESID 149 (V): CA 61.916 61.916 59.343 2.572 RESID 149 (V): CB 35.831 35.831 34.198 1.633 RESID 149 (V): H 8.398 8.398 8.433 -0.035 RESID 150 (T): N 122.209 122.209 119.542 2.667 RESID 150 (T): HA 4.481 4.481 4.713 -0.232 RESID 150 (T): C 171.249 171.249 173.399 -2.150 RESID 150 (T): CA 62.736 62.736 61.492 1.244 RESID 150 (T): CB 72.174 72.174 71.177 0.997 RESID 150 (T): H 8.568 8.568 9.192 -0.624 RESID 151 (T): N 123.096 123.096 125.412 -2.316 RESID 151 (T): HA 5.444 5.444 5.093 0.351 RESID 151 (T): C 173.987 173.987 173.685 0.302 RESID 151 (T): CA 63.147 63.147 61.111 2.036 RESID 151 (T): CB 70.199 70.199 69.897 0.302 RESID 151 (T): H 7.918 7.918 8.387 -0.469 RESID 152 (E): N 126.410 126.410 124.991 1.419 RESID 152 (E): CA 55.349 55.349 55.195 0.154 RESID 152 (E): CB 34.084 34.084 33.388 0.696 RESID 152 (E): H 9.248 9.248 8.950 0.298 RESID 153 (N): HA 4.427 4.427 4.386 0.041 RESID 153 (N): C 176.914 176.914 175.463 1.451 RESID 153 (N): CA 53.304 53.304 54.536 -1.232 RESID 153 (N): CB 38.376 38.376 37.822 0.554 RESID 154 (G): N 105.279 105.279 104.670 0.609 RESID 154 (G): C 170.905 170.905 172.964 -2.059 RESID 154 (G): CA 46.791 46.791 45.402 1.389 RESID 154 (G): H 9.426 9.426 8.945 0.481 RESID 155 (E): N 122.830 122.830 121.449 1.381 RESID 155 (E): C 173.770 173.770 174.938 -1.168 RESID 155 (E): CA 55.292 55.292 54.567 0.725 RESID 155 (E): CB 31.208 31.208 32.096 -0.888 RESID 155 (E): H 7.742 7.742 7.869 -0.127 RESID 156 (V): N 127.366 127.366 127.306 0.060 RESID 156 (V): HA 4.357 4.357 4.835 -0.478 RESID 156 (V): C 173.759 173.759 173.279 0.480 RESID 156 (V): CA 62.607 62.607 60.768 1.839 RESID 156 (V): CB 34.441 34.441 33.749 0.692 RESID 156 (V): H 8.452 8.452 8.893 -0.441 RESID 157 (F): N 125.804 125.804 129.269 -3.465 RESID 157 (F): C 175.407 175.407 173.625 1.782 RESID 157 (F): CA 56.953 56.953 54.819 2.134 RESID 157 (F): CB 42.634 42.634 43.100 -0.466 RESID 157 (F): H 9.672 9.672 9.362 0.310 RESID 158 (L): N 119.140 119.140 124.548 -5.408 RESID 158 (L): C 174.102 174.102 174.774 -0.672 RESID 158 (L): CA 53.165 53.165 54.018 -0.853 RESID 158 (L): CB 46.561 46.561 45.773 0.788 RESID 158 (L): H 7.509 7.509 7.418 0.091 RESID 159 (M): N 119.471 119.471 120.140 -0.669 RESID 159 (M): HA 4.143 4.143 4.485 -0.342 RESID 159 (M): C 173.915 173.915 174.866 -0.951 RESID 159 (M): CA 54.937 54.937 53.452 1.485 RESID 159 (M): CB 39.588 39.588 37.603 1.985 RESID 160 (G): N 108.581 108.581 108.481 0.100 RESID 160 (G): C 171.109 171.109 171.756 -0.647 RESID 160 (G): CA 45.663 45.663 44.431 1.232 RESID 160 (G): H 8.259 8.259 8.050 0.209 RESID 161 (L): N 124.573 124.573 121.936 2.637 RESID 161 (L): HA 5.339 5.339 4.361 0.978 RESID 161 (L): C 175.915 175.915 174.629 1.286 RESID 161 (L): CA 55.199 55.199 53.911 1.288 RESID 161 (L): CB 44.401 44.401 43.336 1.065 RESID 161 (L): H 7.557 7.557 8.079 -0.522 RESID 162 (V): N 116.068 116.068 116.378 -0.310 RESID 162 (V): HA 4.872 4.872 4.746 0.126 RESID 162 (V): C 176.196 176.196 175.192 1.004 RESID 162 (V): CA 59.465 59.465 59.023 0.443 RESID 162 (V): CB 38.054 38.054 34.913 3.141 RESID 162 (V): H 8.074 8.074 7.720 0.354 RESID 163 (T): N 110.506 110.506 110.731 -0.225 RESID 163 (T): HA 4.904 4.904 5.087 -0.183 RESID 163 (T): C 176.154 176.154 176.443 -0.289 RESID 163 (T): CA 61.435 61.435 60.647 0.788 RESID 163 (T): CB 72.267 72.267 71.029 1.238 RESID 163 (T): H 8.404 8.404 9.482 -1.078 RESID 164 (E): N 120.861 120.861 122.028 -1.167 RESID 164 (E): HA 3.834 3.834 4.201 -0.367 RESID 164 (E): C 179.011 179.011 178.727 0.284 RESID 164 (E): CA 61.681 61.681 60.638 1.043 RESID 164 (E): CB 30.191 30.191 28.497 1.694 RESID 164 (E): H 9.096 9.096 9.188 -0.092 RESID 165 (R): N 118.341 118.341 120.429 -2.088 RESID 165 (R): HA 4.021 4.021 4.015 0.006 RESID 165 (R): C 179.511 179.511 178.787 0.724 RESID 165 (R): CA 60.433 60.433 60.077 0.356 RESID 165 (R): CB 31.087 31.087 29.825 1.262 RESID 165 (R): H 8.291 8.291 8.334 -0.043 RESID 166 (E): N 121.042 121.042 119.823 1.219 RESID 166 (E): HA 3.788 3.788 4.023 -0.235 RESID 166 (E): C 177.706 177.706 178.813 -1.107 RESID 166 (E): CA 59.949 59.949 59.446 0.503 RESID 166 (E): CB 31.872 31.872 29.482 2.390 RESID 166 (E): H 7.553 7.553 7.674 -0.121 RESID 167 (A): N 120.640 120.640 122.544 -1.904 RESID 167 (A): HA 3.272 3.272 3.966 -0.694 RESID 167 (A): C 180.024 180.024 178.992 1.032 RESID 167 (A): CA 55.641 55.641 55.692 -0.051 RESID 167 (A): CB 21.064 21.064 18.420 2.644 RESID 167 (A): H 8.259 8.259 8.804 -0.545 RESID 168 (K): N 117.065 117.065 119.615 -2.550 RESID 168 (K): HA 3.973 3.973 4.016 -0.043 RESID 168 (K): C 178.704 178.704 178.540 0.164 RESID 168 (K): CA 59.996 59.996 59.294 0.702 RESID 168 (K): CB 33.356 33.356 32.433 0.923 RESID 168 (K): H 7.535 7.535 8.029 -0.494 RESID 169 (A): N 120.746 120.746 121.330 -0.584 RESID 169 (A): HA 4.188 4.188 4.069 0.119 RESID 169 (A): C 179.694 179.694 179.456 0.238 RESID 169 (A): CA 55.795 55.795 54.961 0.834 RESID 169 (A): CB 19.795 19.795 17.991 1.804 RESID 169 (A): H 7.580 7.580 7.986 -0.406 RESID 170 (A): N 118.980 118.980 121.835 -2.855 RESID 170 (A): HA 3.865 3.865 3.866 -0.001 RESID 170 (A): C 178.507 178.507 179.074 -0.567 RESID 170 (A): CA 56.023 56.023 55.077 0.946 RESID 170 (A): CB 19.204 19.204 18.460 0.744 RESID 170 (A): H 8.769 8.769 8.086 0.683 RESID 171 (A): N 118.298 118.298 120.658 -2.360 RESID 171 (A): HA 3.869 3.869 3.862 0.007 RESID 171 (A): C 179.203 179.203 178.995 0.208 RESID 171 (A): CA 56.351 56.351 54.939 1.412 RESID 171 (A): CB 19.188 19.188 18.152 1.036 RESID 171 (A): H 7.925 7.925 8.216 -0.291 RESID 172 (D): N 118.848 118.848 120.092 -1.244 RESID 172 (D): HA 4.239 4.239 4.358 -0.119 RESID 172 (D): C 179.525 179.525 178.556 0.969 RESID 172 (D): CA 58.445 58.445 57.454 0.991 RESID 172 (D): CB 42.059 42.059 40.789 1.270 RESID 172 (D): H 8.117 8.117 8.175 -0.058 RESID 173 (I): N 120.033 120.033 119.695 0.338 RESID 173 (I): HA 3.509 3.509 3.740 -0.231 RESID 173 (I): C 179.201 179.201 178.353 0.848 RESID 173 (I): CA 66.398 66.398 62.871 3.526 RESID 173 (I): CB 39.670 39.670 36.676 2.994 RESID 173 (I): H 8.240 8.240 8.170 0.070 RESID 174 (A): N 120.173 120.173 121.564 -1.391 RESID 174 (A): HA 3.886 3.886 3.986 -0.100 RESID 174 (A): C 177.672 177.672 178.767 -1.095 RESID 174 (A): CA 56.380 56.380 54.836 1.544 RESID 174 (A): CB 20.197 20.197 18.448 1.749 RESID 174 (A): H 8.197 8.197 8.337 -0.140 RESID 175 (S): N 108.010 108.010 113.121 -5.111 RESID 175 (S): C 174.965 174.965 175.929 -0.964 RESID 175 (S): CA 61.762 61.762 61.056 0.706 RESID 175 (S): CB 64.079 64.079 63.855 0.224 RESID 175 (S): H 7.974 7.974 7.540 0.434 RESID 176 (R): N 119.407 119.407 119.469 -0.062 RESID 176 (R): HA 4.356 4.356 4.282 0.074 RESID 176 (R): C 176.356 176.356 176.673 -0.317 RESID 176 (R): CA 57.232 57.232 57.205 0.027 RESID 176 (R): CB 31.991 31.991 30.535 1.456 RESID 176 (R): H 7.106 7.106 7.769 -0.663 RESID 177 (V): N 123.370 123.370 123.282 0.088 RESID 177 (V): HA 3.813 3.813 4.066 -0.253 RESID 177 (V): C 176.045 176.045 175.241 0.804 RESID 177 (V): CA 64.456 64.456 62.392 2.063 RESID 177 (V): CB 32.353 32.353 31.427 0.926 RESID 177 (V): H 7.164 7.164 8.134 -0.970 RESID 178 (S): N 124.502 124.502 122.733 1.769 RESID 178 (S): HA 4.134 4.134 4.713 -0.579 RESID 178 (S): C 174.839 174.839 174.612 0.227 RESID 178 (S): CA 61.111 61.111 57.616 3.495 RESID 178 (S): CB 63.956 63.956 64.629 -0.673 RESID 178 (S): H 8.614 8.614 8.481 0.133 RESID 179 (G): N 113.033 113.033 110.908 2.125 RESID 179 (G): C 174.218 174.218 173.829 0.389 RESID 179 (G): CA 45.624 45.624 44.842 0.782 RESID 179 (G): H 8.641 8.641 8.628 0.013 RESID 180 (V): N 120.308 120.308 119.415 0.893 RESID 180 (V): C 177.308 177.308 175.867 1.441 RESID 180 (V): CA 65.359 65.359 61.089 4.271 RESID 180 (V): CB 33.044 33.044 31.187 1.857 RESID 180 (V): H 7.420 7.420 7.772 -0.352 RESID 181 (K): N 128.378 128.378 124.512 3.866 RESID 181 (K): HA 4.248 4.248 4.335 -0.087 RESID 181 (K): CA 58.138 58.138 57.035 1.103 RESID 181 (K): CB 35.204 35.204 33.166 2.038 RESID 181 (K): H 9.219 9.219 8.385 0.834 RESID 182 (R): N 116.903 116.903 119.737 -2.834 RESID 182 (R): C 172.453 172.453 173.599 -1.146 RESID 182 (R): CA 56.369 56.369 55.745 0.624 RESID 182 (R): CB 34.045 34.045 34.225 -0.180 RESID 182 (R): H 7.368 7.368 7.914 -0.546 RESID 183 (V): N 124.241 124.241 126.900 -2.659 RESID 183 (V): HA 4.788 4.788 4.962 -0.174 RESID 183 (V): C 174.415 174.415 174.782 -0.367 RESID 183 (V): CA 61.776 61.776 60.156 1.620 RESID 183 (V): CB 35.232 35.232 34.444 0.788 RESID 183 (V): H 8.585 8.585 8.687 -0.102 RESID 184 (T): N 127.394 127.394 126.770 0.624 RESID 184 (T): C 173.659 173.659 173.493 0.166 RESID 184 (T): CA 62.080 62.080 61.025 1.055 RESID 184 (T): CB 70.757 70.757 70.635 0.122 RESID 184 (T): H 9.265 9.265 9.292 -0.027 RESID 185 (T): N 116.034 116.034 121.507 -5.473 RESID 185 (T): HA 4.295 4.295 4.323 -0.028 RESID 185 (T): C 172.793 172.793 173.128 -0.335 RESID 185 (T): CA 60.672 60.672 61.769 -1.097 RESID 185 (T): CB 70.517 70.517 70.837 -0.320 RESID 185 (T): H 8.778 8.778 8.736 0.042 RESID 186 (A): N 128.899 128.899 130.705 -1.806 RESID 186 (A): HA 4.511 4.511 4.587 -0.076 RESID 186 (A): C 176.369 176.369 176.568 -0.199 RESID 186 (A): CA 51.345 51.345 50.842 0.503 RESID 186 (A): CB 18.315 18.315 18.873 -0.558 RESID 186 (A): H 8.417 8.417 8.019 0.398 RESID 187 (F): N 119.217 119.217 122.392 -3.175 RESID 187 (F): HA 4.752 4.752 4.537 0.215 RESID 187 (F): C 175.942 175.942 174.072 1.870 RESID 187 (F): CA 58.675 58.675 56.013 2.663 RESID 187 (F): CB 41.500 41.500 38.149 3.351 RESID 187 (F): H 8.001 8.001 8.178 -0.177 RESID 188 (T): N 118.642 118.642 117.364 1.278 RESID 188 (T): HA 4.321 4.321 4.061 0.260 RESID 188 (T): C 172.658 172.658 172.466 0.192 RESID 188 (T): CA 62.719 62.719 60.153 2.566 RESID 188 (T): CB 71.311 71.311 70.866 0.445 RESID 188 (T): H 8.827 8.827 7.966 0.861 RESID 189 (F): N 123.641 123.641 121.948 1.693 RESID 189 (F): HA 5.586 5.586 5.430 0.156 RESID 189 (F): C 177.333 177.333 175.869 1.464 RESID 189 (F): CA 57.927 57.927 55.692 2.235 RESID 189 (F): CB 40.986 40.986 41.238 -0.252 RESID 189 (F): H 8.584 8.584 8.342 0.242 RESID 190 (I): N 123.187 123.187 125.689 -2.502 RESID 190 (I): HA 4.072 4.072 4.113 -0.041 RESID 190 (I): C 175.978 175.978 176.284 -0.306 RESID 190 (I): CA 61.931 61.931 60.855 1.076 RESID 190 (I): CB 40.896 40.896 39.576 1.320 RESID 190 (I): H 8.158 8.158 8.980 -0.822 RESID 191 (K): N 126.625 126.625 128.891 -2.266 RESID 191 (K): HA 4.395 4.395 4.094 0.301 RESID 191 (K): C 176.830 176.830 176.401 0.429 RESID 191 (K): CA 57.262 57.262 56.965 0.297 RESID 191 (K): CB 34.168 34.168 31.976 2.192 RESID 191 (K): H 8.556 8.556 8.861 -0.305 RESID 192 (G): N 110.452 110.452 114.493 -4.041 RESID 192 (G): C 174.485 174.485 173.579 0.906 RESID 192 (G): CA 46.216 46.216 44.196 2.020 RESID 192 (G): H 8.496 8.496 8.436 0.060 RESID 193 (G): N 109.018 109.018 109.855 -0.837 RESID 193 (G): C 174.313 174.313 173.121 1.192 RESID 193 (G): CA 46.237 46.237 45.424 0.813 RESID 193 (G): H 8.408 8.408 7.583 0.825 RESID 194 (L): N 121.462 121.462 122.362 -0.900 RESID 194 (L): HA 4.305 4.305 4.830 -0.525 RESID 194 (L): C 177.477 177.477 175.959 1.518 RESID 194 (L): CA 56.150 56.150 54.610 1.540 RESID 194 (L): CB 43.316 43.316 43.842 -0.526 RESID 194 (L): H 8.191 8.191 8.253 -0.062 RESID 195 (E): N 121.232 121.232 122.480 -1.248 RESID 195 (E): HA 4.178 4.178 4.660 -0.482 RESID 195 (E): C 176.233 176.233 175.333 0.900 RESID 195 (E): CA 57.534 57.534 55.548 1.986 RESID 195 (E): CB 31.060 31.060 31.359 -0.299 RESID 195 (E): H 8.495 8.495 8.760 -0.265 N HA C CA CB H RESID 22 (A): -0.854 0.097 -0.854 0.479 1.381 -0.551 RESID 23 (A): 3.806 0.166 0.373 0.396 2.536 -0.144 RESID 24 (V): 1.934 0.230 0.376 0.162 2.614 0.525 RESID 25 (V): 1.238 -0.447 -0.520 2.514 -0.716 0.258 RESID 26 (G): 4.194 ----- -1.083 0.128 ----- -0.105 RESID 27 (T): -6.630 0.027 1.228 -0.560 2.359 0.294 RESID 28 (A): -1.488 -0.152 0.918 1.802 -1.214 0.287 RESID 29 (A): -0.820 -0.199 0.663 1.323 1.824 0.190 RESID 30 (V): -0.499 -0.395 0.928 2.582 2.809 0.254 RESID 31 (G): 0.562 ----- -0.150 0.350 ----- 0.146 RESID 32 (T): -1.852 -0.054 0.101 0.690 2.011 0.218 RESID 33 (K): -1.093 -0.232 -0.246 1.242 1.816 -0.066 RESID 34 (A): -1.347 -0.171 0.268 1.850 2.874 -0.393 RESID 35 (A): -0.232 -0.014 -0.219 1.640 0.958 0.817 RESID 36 (T): -5.603 -0.028 0.399 0.184 3.033 -0.569 RESID 37 (D): 0.641 -0.086 ----- 1.433 -1.226 0.486 RESID 38 (P): ----- 0.068 0.179 0.513 1.184 ----- RESID 39 (R): 0.488 -0.320 0.900 2.489 2.501 0.800 RESID 40 (S): -0.005 0.156 -0.182 -0.728 1.127 0.113 RESID 41 (V): -1.641 -0.079 0.812 1.587 1.526 -0.030 RESID 42 (G): -2.586 ----- 0.042 1.065 ----- -0.295 RESID 43 (T): -2.133 0.020 0.071 -0.772 2.640 0.377 RESID 44 (Q): -0.728 -0.111 0.870 1.022 1.386 -0.263 RESID 45 (V): 5.416 -0.251 -0.163 0.707 1.894 0.720 RESID 46 (D): 2.339 -0.363 -0.431 1.814 -1.806 0.018 RESID 47 (D): -4.049 -0.117 -0.410 1.377 1.265 -0.316 RESID 48 (G): -0.742 ----- 0.886 0.630 ----- 0.336 RESID 49 (T): 0.361 -0.083 -0.320 0.168 0.161 0.252 RESID 50 (L): 1.530 -0.014 -0.151 0.232 0.057 -0.025 RESID 51 (E): -2.110 -0.398 -0.465 1.433 0.121 0.034 RESID 52 (V): 0.559 0.085 1.140 0.814 1.172 -0.817 RESID 53 (R): 1.117 -0.066 1.761 1.684 2.801 0.643 RESID 54 (V): 0.064 -0.074 0.688 2.472 0.580 0.730 RESID 55 (N): -0.476 -0.103 0.897 1.987 1.354 0.046 RESID 56 (S): -0.710 -0.079 0.069 0.670 0.737 0.117 RESID 57 (A): -0.984 0.016 1.208 1.481 1.077 0.004 RESID 58 (L): 0.548 0.087 0.025 1.332 0.693 0.050 RESID 59 (S): 0.179 -0.157 -1.401 1.173 1.386 -0.100 RESID 60 (K): -2.535 -0.069 -0.565 -0.657 0.474 -0.414 RESID 61 (D): 1.400 -0.083 -1.211 1.218 3.154 -0.227 RESID 62 (E): -1.059 0.097 0.527 -0.063 0.876 0.377 RESID 63 (Q): 0.192 0.025 0.237 1.914 2.446 -0.617 RESID 64 (I): 1.548 -0.426 1.326 3.252 0.160 0.760 RESID 65 (K): 1.987 -0.365 0.771 2.101 0.149 0.444 RESID 66 (K): -4.647 0.088 1.180 0.664 2.114 -0.391 RESID 67 (E): -2.021 0.059 -0.398 1.352 2.206 0.390 RESID 68 (A): -2.785 0.496 -0.278 -0.072 1.016 0.576 RESID 69 (R): 1.953 -0.450 -0.638 1.902 1.206 -0.240 RESID 70 (I): 0.643 0.500 0.139 0.422 0.646 -0.188 RESID 71 (N): 3.752 0.188 -1.030 1.055 1.019 0.302 RESID 72 (V): -5.937 0.336 0.195 1.018 1.831 -0.264 RESID 73 (T): -0.804 -0.011 -1.224 0.409 1.611 -0.450 RESID 74 (A): 0.160 0.587 0.537 -0.158 2.792 1.423 RESID 75 (Y): -1.426 -0.418 0.038 2.331 0.417 0.599 RESID 76 (Q): 6.343 -0.216 0.992 -0.730 -0.461 0.403 RESID 77 (G): 1.937 ----- 0.095 1.724 ----- 0.777 RESID 78 (K): 1.101 -0.117 0.460 2.527 -1.026 0.550 RESID 79 (V): 5.100 -0.456 -1.709 1.831 0.899 0.178 RESID 80 (L): 3.476 -0.525 0.221 1.861 0.403 0.327 RESID 81 (L): -3.877 -0.612 -0.791 0.348 -1.403 -0.942 RESID 82 (V): -3.502 -1.410 -0.844 -0.284 0.363 -0.607 RESID 83 (G): -3.375 ----- 3.270 -1.713 ----- 1.012 RESID 84 (Q): 6.354 ----- 0.871 2.805 0.890 -0.024 RESID 85 (S): -3.766 ----- ----- 7.382 1.669 -0.199 RESID 86 (P): ----- -0.062 -0.620 0.795 1.109 ----- RESID 87 (N): -4.352 0.089 0.574 1.078 2.434 -0.651 RESID 88 (A): -1.173 -0.091 0.598 0.971 0.728 0.197 RESID 89 (E): 1.624 -0.011 0.860 1.548 0.948 -0.428 RESID 90 (L): -1.325 -0.019 -0.593 1.095 -0.077 0.453 RESID 91 (S): -2.166 -0.153 -0.782 -0.341 0.820 -0.602 RESID 92 (A): -2.609 -0.180 1.569 0.918 0.763 -0.614 RESID 93 (R): 1.197 0.034 -0.313 1.159 1.271 -0.320 RESID 94 (A): 0.368 -0.266 -0.815 0.668 0.723 -0.041 RESID 95 (K): -1.774 -0.320 -1.570 1.790 1.004 -0.353 RESID 96 (Q): -0.497 -0.163 0.575 1.378 0.548 -0.222 RESID 97 (I): 5.410 ----- 2.600 2.920 1.664 0.569 RESID 98 (A): -0.386 -0.174 -0.568 2.001 0.903 0.457 RESID 99 (M): -3.050 -0.609 -0.765 2.404 -0.139 ----- RESID 100 (G): -4.902 ----- 0.512 0.623 ----- -0.310 RESID 101 (V): 0.942 -0.486 1.222 1.627 -0.453 -0.856 RESID 102 (D): 0.597 -0.382 -0.837 2.685 0.599 -0.025 RESID 103 (G): 3.629 ----- 0.254 -0.193 ----- 0.104 RESID 104 (A): -1.815 -0.152 -1.233 0.324 0.268 -0.167 RESID 105 (N): 1.020 0.152 1.217 0.814 1.247 0.355 RESID 106 (E): 0.490 0.523 0.080 1.461 2.104 -0.538 RESID 107 (V): -0.163 ----- 0.187 1.097 2.062 0.494 RESID 108 (Y): -0.002 ----- 0.473 0.954 0.605 0.357 RESID 109 (N): -0.612 -0.724 -0.025 1.036 -2.055 0.022 RESID 110 (E): 0.914 ----- 0.266 -0.158 -2.438 -0.479 RESID 111 (I): -4.166 -1.300 0.553 5.238 0.538 -1.200 RESID 112 (R): -0.388 ----- 0.072 -0.379 3.432 -0.504 RESID 113 (Q): 0.158 0.497 1.731 0.854 0.975 0.687 RESID 114 (G): 1.327 ----- -2.130 0.427 ----- 0.068 RESID 115 (Q): -4.775 -0.158 ----- -0.434 -0.709 -0.506 RESID 116 (P): ----- ----- 0.466 1.679 1.340 ----- RESID 117 (I): -1.846 0.164 -0.223 0.518 0.793 -1.346 RESID 118 (G): 1.224 ----- 0.314 0.247 ----- 0.519 RESID 119 (L): -2.366 -0.169 1.743 1.478 1.030 -0.082 RESID 120 (G): 2.366 ----- 0.841 0.829 ----- 0.462 RESID 121 (E): 2.059 -0.059 0.170 1.810 1.771 -0.346 RESID 122 (A): -0.808 -0.044 0.815 1.126 0.848 0.646 RESID 123 (S): 0.931 0.245 0.406 0.319 0.561 0.407 RESID 124 (N): 2.017 -0.260 -0.616 1.193 1.077 0.183 RESID 125 (D): -0.709 -0.001 -0.503 1.010 0.386 -0.857 RESID 126 (T): -0.492 -0.204 0.071 1.930 1.166 -0.643 RESID 127 (W): -0.094 0.094 0.411 0.932 0.906 -0.224 RESID 128 (I): 2.494 0.419 0.308 1.831 0.845 -0.003 RESID 129 (T): 1.580 -0.490 -0.890 0.996 0.713 0.723 RESID 130 (T): -1.328 -0.108 0.541 0.316 0.853 -0.185 RESID 131 (K): 2.182 -0.153 0.562 0.347 0.887 0.082 RESID 132 (V): 4.194 -0.307 0.383 2.258 1.128 1.076 RESID 133 (R): -2.859 -0.132 0.257 1.681 1.163 0.793 RESID 134 (S): -2.594 0.058 -0.495 0.805 1.127 -0.266 RESID 135 (Q): 0.231 0.015 1.468 0.508 1.056 -0.228 RESID 136 (L): 0.708 ----- -0.494 0.988 -0.275 0.818 RESID 137 (L): 0.710 0.087 0.222 1.290 1.935 -0.865 RESID 138 (T): -2.265 0.121 -0.625 -0.069 1.199 -0.336 RESID 139 (S): -2.608 -0.036 1.490 -0.089 0.858 -0.316 RESID 140 (D): 2.988 0.109 -1.333 -0.176 0.367 0.072 RESID 141 (L): 0.420 -0.077 -0.299 0.662 2.675 0.390 RESID 142 (V): -5.880 0.303 -0.251 -0.623 2.524 -0.223 RESID 143 (K): -0.872 ----- -0.196 4.002 -1.206 -0.060 RESID 144 (S): 0.958 ----- 0.085 0.314 1.019 -0.234 RESID 145 (S): -0.339 -0.265 0.718 3.167 1.974 -0.376 RESID 146 (N): 1.067 0.133 -0.539 0.507 -1.081 0.443 RESID 147 (V): -1.093 0.416 0.064 1.759 2.248 -0.331 RESID 148 (K): 0.212 -0.008 -0.404 2.230 2.681 0.163 RESID 149 (V): 4.460 -0.348 -0.069 2.572 1.633 -0.035 RESID 150 (T): 2.667 -0.232 -2.150 1.244 0.997 -0.624 RESID 151 (T): -2.316 0.351 0.302 2.036 0.302 -0.469 RESID 152 (E): 1.419 ----- ----- 0.154 0.696 0.298 RESID 153 (N): ----- 0.041 1.451 -1.232 0.554 ----- RESID 154 (G): 0.609 ----- -2.059 1.389 ----- 0.481 RESID 155 (E): 1.381 ----- -1.168 0.725 -0.888 -0.127 RESID 156 (V): 0.060 -0.478 0.480 1.839 0.692 -0.441 RESID 157 (F): -3.465 ----- 1.782 2.134 -0.466 0.310 RESID 158 (L): -5.408 ----- -0.672 -0.853 0.788 0.091 RESID 159 (M): -0.669 -0.342 -0.951 1.485 1.985 ----- RESID 160 (G): 0.100 ----- -0.647 1.232 ----- 0.209 RESID 161 (L): 2.637 0.978 1.286 1.288 1.065 -0.522 RESID 162 (V): -0.310 0.126 1.004 0.443 3.141 0.354 RESID 163 (T): -0.225 -0.183 -0.289 0.788 1.238 -1.078 RESID 164 (E): -1.167 -0.367 0.284 1.043 1.694 -0.092 RESID 165 (R): -2.088 0.006 0.724 0.356 1.262 -0.043 RESID 166 (E): 1.219 -0.235 -1.107 0.503 2.390 -0.121 RESID 167 (A): -1.904 -0.694 1.032 -0.051 2.644 -0.545 RESID 168 (K): -2.550 -0.043 0.164 0.702 0.923 -0.494 RESID 169 (A): -0.584 0.119 0.238 0.834 1.804 -0.406 RESID 170 (A): -2.855 -0.001 -0.567 0.946 0.744 0.683 RESID 171 (A): -2.360 0.007 0.208 1.412 1.036 -0.291 RESID 172 (D): -1.244 -0.119 0.969 0.991 1.270 -0.058 RESID 173 (I): 0.338 -0.231 0.848 3.526 2.994 0.070 RESID 174 (A): -1.391 -0.100 -1.095 1.544 1.749 -0.140 RESID 175 (S): -5.111 ----- -0.964 0.706 0.224 0.434 RESID 176 (R): -0.062 0.074 -0.317 0.027 1.456 -0.663 RESID 177 (V): 0.088 -0.253 0.804 2.063 0.926 -0.970 RESID 178 (S): 1.769 -0.579 0.227 3.495 -0.673 0.133 RESID 179 (G): 2.125 ----- 0.389 0.782 ----- 0.013 RESID 180 (V): 0.893 ----- 1.441 4.271 1.857 -0.352 RESID 181 (K): 3.866 -0.087 ----- 1.103 2.038 0.834 RESID 182 (R): -2.834 ----- -1.146 0.624 -0.180 -0.546 RESID 183 (V): -2.659 -0.174 -0.367 1.620 0.788 -0.102 RESID 184 (T): 0.624 ----- 0.166 1.055 0.122 -0.027 RESID 185 (T): -5.473 -0.028 -0.335 -1.097 -0.320 0.042 RESID 186 (A): -1.806 -0.076 -0.199 0.503 -0.558 0.398 RESID 187 (F): -3.175 0.215 1.870 2.663 3.351 -0.177 RESID 188 (T): 1.278 0.260 0.192 2.566 0.445 0.861 RESID 189 (F): 1.693 0.156 1.464 2.235 -0.252 0.242 RESID 190 (I): -2.502 -0.041 -0.306 1.076 1.320 -0.822 RESID 191 (K): -2.266 0.301 0.429 0.297 2.192 -0.305 RESID 192 (G): -4.041 ----- 0.906 2.020 ----- 0.060 RESID 193 (G): -0.837 ----- 1.192 0.813 ----- 0.825 RESID 194 (L): -0.900 -0.525 1.518 1.540 -0.526 -0.062 RESID 195 (E): -1.248 -0.482 0.900 1.986 -0.299 -0.265 DATA CS_STAT_INFO N RMS: 2.483 ppm Count: 171 Average Difference: 0.376 +/- 2.462 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 172 Average Difference: 0.057 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.892 ppm Count: 170 Average Difference: -0.154 +/- 0.881 ppm DATA CS_STAT_INFO CA RMS: 1.621 ppm Count: 175 Average Difference: -1.146 +/- 1.150 ppm DATA CS_STAT_INFO CB RMS: 1.507 ppm Count: 159 Average Difference: -1.017 +/- 1.115 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 169 Average Difference: 0.003 +/- 0.486 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 21 (A): N 127.789 127.789 127.850 -0.061 RESID 21 (A): HA 4.324 4.324 4.748 -0.424 RESID 21 (A): C 177.168 177.168 177.167 0.001 RESID 21 (A): CA 53.291 53.291 51.703 1.588 RESID 21 (A): CB 20.155 20.155 18.741 1.414 RESID 21 (A): H 8.335 8.335 8.558 -0.223 RESID 22 (A): N 123.346 123.346 127.114 -3.768 RESID 22 (A): HA 4.288 4.288 4.372 -0.084 RESID 22 (A): C 177.313 177.313 177.036 0.277 RESID 22 (A): CA 53.111 53.111 51.972 1.139 RESID 22 (A): CB 20.474 20.474 18.798 1.676 RESID 22 (A): H 8.067 8.067 8.817 -0.750 RESID 23 (A): N 123.325 123.325 123.439 -0.114 RESID 23 (A): HA 4.290 4.290 4.405 -0.115 RESID 23 (A): C 177.255 177.255 176.698 0.557 RESID 23 (A): CA 53.157 53.157 52.392 0.765 RESID 23 (A): CB 20.565 20.565 18.004 2.561 RESID 23 (A): H 8.222 8.222 7.489 0.733 RESID 24 (V): N 119.719 119.719 124.696 -4.977 RESID 24 (V): HA 3.979 3.979 4.347 -0.368 RESID 24 (V): C 175.486 175.486 174.541 0.945 RESID 24 (V): CA 63.610 63.610 61.880 1.730 RESID 24 (V): CB 33.682 33.682 32.669 1.013 RESID 24 (V): H 8.024 8.024 8.153 -0.129 RESID 25 (V): N 124.681 124.681 123.256 1.425 RESID 25 (V): HA 4.105 4.105 5.117 -1.012 RESID 25 (V): C 176.474 176.474 175.251 1.223 RESID 25 (V): CA 62.955 62.955 61.221 1.734 RESID 25 (V): CB 33.800 33.800 34.982 -1.182 RESID 25 (V): H 8.163 8.163 8.242 -0.079 RESID 26 (G): N 114.084 114.084 113.015 1.069 RESID 26 (G): C 173.504 173.504 173.880 -0.376 RESID 26 (G): CA 45.708 45.708 45.377 0.331 RESID 26 (G): H 8.708 8.708 8.477 0.231 RESID 27 (T): N 112.911 112.911 117.682 -4.771 RESID 27 (T): HA 4.278 4.278 4.357 -0.079 RESID 27 (T): C 174.608 174.608 173.388 1.220 RESID 27 (T): CA 62.387 62.387 62.512 -0.125 RESID 27 (T): CB 71.565 71.565 68.795 2.770 RESID 27 (T): H 8.144 8.144 7.932 0.212 RESID 28 (A): N 126.827 126.827 128.432 -1.605 RESID 28 (A): HA 4.361 4.361 4.639 -0.278 RESID 28 (A): C 177.378 177.378 175.287 2.091 RESID 28 (A): CA 53.301 53.301 52.230 1.071 RESID 28 (A): CB 20.067 20.067 21.352 -1.285 RESID 28 (A): H 8.565 8.565 8.384 0.181 RESID 29 (A): N 124.929 124.929 126.560 -1.631 RESID 29 (A): HA 4.358 4.358 4.838 -0.480 RESID 29 (A): C 177.686 177.686 176.306 1.380 RESID 29 (A): CA 53.347 53.347 51.090 2.257 RESID 29 (A): CB 20.121 20.121 21.258 -1.137 RESID 29 (A): H 8.561 8.561 9.067 -0.506 RESID 30 (V): N 119.449 119.449 120.009 -0.560 RESID 30 (V): HA 4.031 4.031 4.105 -0.074 RESID 30 (V): C 176.732 176.732 176.402 0.330 RESID 30 (V): CA 63.739 63.739 62.835 0.904 RESID 30 (V): CB 33.525 33.525 30.914 2.611 RESID 30 (V): H 8.199 8.199 8.399 -0.200 RESID 31 (G): N 113.570 113.570 115.093 -1.523 RESID 31 (G): C 173.927 173.927 173.458 0.469 RESID 31 (G): CA 45.737 45.737 45.008 0.729 RESID 31 (G): H 8.408 8.408 8.515 -0.107 RESID 32 (T): N 115.558 115.558 116.349 -0.791 RESID 32 (T): HA 4.390 4.390 4.351 0.039 RESID 32 (T): C 174.286 174.286 174.500 -0.214 RESID 32 (T): CA 62.866 62.866 61.767 1.099 RESID 32 (T): CB 71.394 71.394 69.524 1.870 RESID 32 (T): H 8.159 8.159 7.934 0.225 RESID 33 (K): N 125.475 125.475 128.695 -3.220 RESID 33 (K): HA 4.385 4.385 4.459 -0.074 RESID 33 (K): C 176.047 176.047 175.922 0.125 RESID 33 (K): CA 57.307 57.307 55.653 1.654 RESID 33 (K): CB 34.152 34.152 32.778 1.374 RESID 33 (K): H 8.566 8.566 8.683 -0.117 RESID 34 (A): N 125.792 125.792 126.143 -0.351 RESID 34 (A): HA 4.292 4.292 4.608 -0.316 RESID 34 (A): C 177.258 177.258 177.606 -0.348 RESID 34 (A): CA 53.174 53.174 52.207 0.967 RESID 34 (A): CB 20.591 20.591 19.673 0.918 RESID 34 (A): H 8.192 8.192 8.456 -0.264 RESID 35 (A): N 123.435 123.435 122.727 0.708 RESID 35 (A): HA 4.361 4.361 4.097 0.264 RESID 35 (A): C 177.752 177.752 177.224 0.528 RESID 35 (A): CA 53.530 53.530 52.810 0.720 RESID 35 (A): CB 20.117 20.117 17.586 2.531 RESID 35 (A): H 8.331 8.331 8.588 -0.257 RESID 36 (T): N 113.087 113.087 111.872 1.215 RESID 36 (T): HA 4.276 4.276 4.328 -0.052 RESID 36 (T): C 174.021 174.021 173.170 0.851 RESID 36 (T): CA 62.599 62.599 61.838 0.761 RESID 36 (T): CB 70.801 70.801 68.652 2.149 RESID 36 (T): H 8.011 8.011 8.164 -0.153 RESID 37 (D): N 124.568 124.568 121.180 3.388 RESID 37 (D): HA 4.897 4.897 4.876 0.021 RESID 37 (D): CA 52.826 52.826 51.824 1.002 RESID 37 (D): CB 42.509 42.509 42.692 -0.183 RESID 37 (D): H 8.385 8.385 7.850 0.535 RESID 38 (P): HA 4.406 4.406 4.543 -0.137 RESID 38 (P): C 177.563 177.563 176.984 0.579 RESID 38 (P): CA 64.966 64.966 62.784 2.182 RESID 38 (P): CB 33.137 33.137 30.776 2.361 RESID 39 (R): N 118.650 118.650 122.533 -3.883 RESID 39 (R): HA 4.253 4.253 4.077 0.176 RESID 39 (R): C 177.031 177.031 177.032 -0.001 RESID 39 (R): CA 57.624 57.624 58.229 -0.605 RESID 39 (R): CB 31.158 31.158 29.735 1.423 RESID 39 (R): H 8.447 8.447 8.236 0.211 RESID 40 (S): N 115.525 115.525 112.868 2.657 RESID 40 (S): HA 4.449 4.449 4.390 0.059 RESID 40 (S): C 174.646 174.646 174.887 -0.241 RESID 40 (S): CA 59.384 59.384 60.102 -0.718 RESID 40 (S): CB 64.705 64.705 63.396 1.309 RESID 40 (S): H 8.069 8.069 8.398 -0.329 RESID 41 (V): N 121.035 121.035 118.079 2.956 RESID 41 (V): HA 4.135 4.135 4.337 -0.202 RESID 41 (V): C 176.664 176.664 177.300 -0.636 RESID 41 (V): CA 63.497 63.497 62.723 0.774 RESID 41 (V): CB 33.529 33.529 33.146 0.383 RESID 41 (V): H 7.945 7.945 7.739 0.206 RESID 42 (G): N 111.918 111.918 108.599 3.319 RESID 42 (G): C 174.263 174.263 172.726 1.537 RESID 42 (G): CA 46.257 46.257 45.072 1.185 RESID 42 (G): H 8.417 8.417 8.236 0.181 RESID 43 (T): N 114.612 114.612 117.307 -2.695 RESID 43 (T): HA 4.276 4.276 4.507 -0.231 RESID 43 (T): C 174.296 174.296 173.398 0.898 RESID 43 (T): CA 62.747 62.747 61.096 1.651 RESID 43 (T): CB 70.787 70.787 70.121 0.667 RESID 43 (T): H 8.022 8.022 8.215 -0.193 RESID 44 (Q): N 123.904 123.904 126.899 -2.995 RESID 44 (Q): HA 4.363 4.363 4.509 -0.146 RESID 44 (Q): C 175.572 175.572 174.202 1.370 RESID 44 (Q): CA 56.331 56.331 54.650 1.681 RESID 44 (Q): CB 30.324 30.324 29.370 0.954 RESID 44 (Q): H 8.449 8.449 8.771 -0.322 RESID 45 (V): N 123.584 123.584 124.740 -1.156 RESID 45 (V): HA 4.157 4.157 4.204 -0.047 RESID 45 (V): C 175.015 175.015 174.620 0.395 RESID 45 (V): CA 62.374 62.374 61.528 0.846 RESID 45 (V): CB 34.335 34.335 32.343 1.992 RESID 45 (V): H 8.436 8.436 8.294 0.142 RESID 46 (D): N 125.417 125.417 127.728 -2.311 RESID 46 (D): HA 4.472 4.472 4.724 -0.252 RESID 46 (D): C 175.617 175.617 175.486 0.131 RESID 46 (D): CA 55.283 55.283 53.268 2.015 RESID 46 (D): CB 42.855 42.855 43.969 -1.114 RESID 46 (D): H 8.319 8.319 8.231 0.088 RESID 47 (D): N 122.000 122.000 125.280 -3.280 RESID 47 (D): HA 4.237 4.237 4.386 -0.149 RESID 47 (D): C 177.746 177.746 178.095 -0.349 RESID 47 (D): CA 58.855 58.855 56.942 1.913 RESID 47 (D): CB 41.971 41.971 40.589 1.383 RESID 47 (D): H 8.461 8.461 8.685 -0.224 RESID 48 (G): N 106.617 106.617 107.994 -1.377 RESID 48 (G): C 176.805 176.805 176.353 0.452 RESID 48 (G): CA 48.034 48.034 46.931 1.103 RESID 48 (G): H 8.474 8.474 8.044 0.430 RESID 49 (T): N 119.992 119.992 120.027 -0.035 RESID 49 (T): HA 3.901 3.901 3.943 -0.042 RESID 49 (T): C 176.215 176.215 176.556 -0.341 RESID 49 (T): CA 67.179 67.179 67.547 -0.368 RESID 49 (T): CB 68.770 68.770 68.798 -0.028 RESID 49 (T): H 7.923 7.923 8.963 -1.040 RESID 50 (L): N 123.588 123.588 122.257 1.331 RESID 50 (L): HA 3.935 3.935 3.911 0.024 RESID 50 (L): C 178.218 178.218 178.608 -0.390 RESID 50 (L): CA 59.300 59.300 58.392 0.908 RESID 50 (L): CB 41.767 41.767 41.944 -0.177 RESID 50 (L): H 8.344 8.344 8.636 -0.292 RESID 51 (E): N 117.872 117.872 119.699 -1.827 RESID 51 (E): HA 3.559 3.559 3.936 -0.377 RESID 51 (E): C 178.893 178.893 179.254 -0.361 RESID 51 (E): CA 61.399 61.399 59.806 1.593 RESID 51 (E): CB 29.881 29.881 29.655 0.226 RESID 51 (E): H 8.308 8.308 7.865 0.443 RESID 52 (V): N 119.174 119.174 118.785 0.389 RESID 52 (V): HA 3.750 3.750 3.678 0.072 RESID 52 (V): C 179.479 179.479 178.023 1.456 RESID 52 (V): CA 67.576 67.576 66.823 0.753 RESID 52 (V): CB 32.675 32.675 31.567 1.108 RESID 52 (V): H 7.759 7.759 8.232 -0.473 RESID 53 (R): N 121.213 121.213 120.794 0.419 RESID 53 (R): HA 4.084 4.084 4.050 0.034 RESID 53 (R): C 180.414 180.414 178.676 1.738 RESID 53 (R): CA 60.850 60.850 59.374 1.476 RESID 53 (R): CB 32.440 32.440 29.438 3.002 RESID 53 (R): H 8.619 8.619 8.041 0.578 RESID 54 (V): N 120.336 120.336 120.189 0.147 RESID 54 (V): HA 3.720 3.720 3.836 -0.116 RESID 54 (V): C 177.448 177.448 176.985 0.463 RESID 54 (V): CA 67.747 67.747 64.618 3.129 RESID 54 (V): CB 32.504 32.504 31.655 0.849 RESID 54 (V): H 8.789 8.789 8.033 0.756 RESID 55 (N): N 118.616 118.616 119.194 -0.578 RESID 55 (N): HA 4.343 4.343 4.383 -0.040 RESID 55 (N): C 178.677 178.677 177.592 1.085 RESID 55 (N): CA 58.322 58.322 56.599 1.722 RESID 55 (N): CB 39.679 39.679 38.390 1.289 RESID 55 (N): H 8.691 8.691 8.265 0.426 RESID 56 (S): N 115.419 115.419 116.078 -0.659 RESID 56 (S): HA 4.159 4.159 4.232 -0.073 RESID 56 (S): C 176.564 176.564 176.286 0.278 RESID 56 (S): CA 62.591 62.591 62.088 0.503 RESID 56 (S): CB 63.682 63.682 63.101 0.581 RESID 56 (S): H 8.744 8.744 8.511 0.233 RESID 57 (A): N 124.318 124.318 124.417 -0.099 RESID 57 (A): HA 4.107 4.107 4.171 -0.064 RESID 57 (A): C 180.741 180.741 179.306 1.435 RESID 57 (A): CA 56.307 56.307 54.704 1.603 RESID 57 (A): CB 19.296 19.296 18.378 0.918 RESID 57 (A): H 7.638 7.638 7.691 -0.053 RESID 58 (L): N 118.543 118.543 118.641 -0.098 RESID 58 (L): HA 3.974 3.974 4.008 -0.034 RESID 58 (L): C 178.656 178.656 177.972 0.684 RESID 58 (L): CA 59.108 59.108 57.883 1.225 RESID 58 (L): CB 42.838 42.838 41.963 0.875 RESID 58 (L): H 8.392 8.392 8.071 0.321 RESID 59 (S): N 110.851 110.851 110.391 0.460 RESID 59 (S): HA 4.122 4.122 4.237 -0.115 RESID 59 (S): C 174.223 174.223 175.823 -1.600 RESID 59 (S): CA 61.658 61.658 60.514 1.145 RESID 59 (S): CB 64.420 64.420 63.322 1.098 RESID 59 (S): H 7.832 7.832 7.890 -0.058 RESID 60 (K): N 118.073 118.073 121.835 -3.762 RESID 60 (K): HA 4.157 4.157 4.212 -0.055 RESID 60 (K): C 176.340 176.340 176.880 -0.540 RESID 60 (K): CA 57.565 57.565 57.865 -0.300 RESID 60 (K): CB 33.415 33.415 32.870 0.545 RESID 60 (K): H 7.073 7.073 7.330 -0.257 RESID 61 (D): N 121.471 121.471 120.745 0.726 RESID 61 (D): HA 4.697 4.697 4.743 -0.046 RESID 61 (D): C 174.671 174.671 176.146 -1.475 RESID 61 (D): CA 54.534 54.534 53.582 0.952 RESID 61 (D): CB 43.767 43.767 41.318 2.449 RESID 61 (D): H 7.517 7.517 7.795 -0.278 RESID 62 (E): N 125.751 125.751 127.801 -2.050 RESID 62 (E): HA 3.910 3.910 3.876 0.034 RESID 62 (E): C 178.138 178.138 177.659 0.479 RESID 62 (E): CA 60.448 60.448 59.950 0.498 RESID 62 (E): CB 30.782 30.782 29.869 0.913 RESID 62 (E): H 8.682 8.682 8.757 -0.075 RESID 63 (Q): N 117.838 117.838 116.780 1.058 RESID 63 (Q): HA 4.121 4.121 4.078 0.043 RESID 63 (Q): C 178.380 178.380 178.302 0.078 RESID 63 (Q): CA 60.271 60.271 58.292 1.979 RESID 63 (Q): CB 29.815 29.815 27.993 1.822 RESID 63 (Q): H 8.064 8.064 8.636 -0.572 RESID 64 (I): N 121.112 121.112 120.132 0.980 RESID 64 (I): HA 3.428 3.428 3.824 -0.396 RESID 64 (I): C 177.601 177.601 177.288 0.313 RESID 64 (I): CA 67.211 67.211 64.433 2.778 RESID 64 (I): CB 38.348 38.348 38.111 0.237 RESID 64 (I): H 8.421 8.421 7.316 1.105 RESID 65 (K): N 116.289 116.289 117.099 -0.810 RESID 65 (K): HA 4.088 4.088 4.545 -0.457 RESID 65 (K): C 178.269 178.269 177.410 0.859 RESID 65 (K): CA 59.040 59.040 57.324 1.716 RESID 65 (K): CB 33.345 33.345 32.287 1.058 RESID 65 (K): H 8.016 8.016 7.881 0.135 RESID 66 (K): N 115.520 115.520 120.890 -5.370 RESID 66 (K): HA 4.324 4.324 4.188 0.136 RESID 66 (K): C 178.543 178.543 177.515 1.028 RESID 66 (K): CA 59.184 59.184 58.794 0.390 RESID 66 (K): CB 35.252 35.252 33.179 2.072 RESID 66 (K): H 7.764 7.764 8.026 -0.262 RESID 67 (E): N 115.048 115.048 114.530 0.518 RESID 67 (E): HA 4.459 4.459 4.516 -0.057 RESID 67 (E): C 175.334 175.334 174.711 0.623 RESID 67 (E): CA 58.002 58.002 56.051 1.951 RESID 67 (E): CB 33.301 33.301 32.223 1.078 RESID 67 (E): H 8.331 8.331 7.855 0.476 RESID 68 (A): N 119.016 119.016 122.660 -3.644 RESID 68 (A): HA 5.003 5.003 4.802 0.201 RESID 68 (A): C 174.999 174.999 175.302 -0.303 RESID 68 (A): CA 50.847 50.847 51.084 -0.237 RESID 68 (A): CB 23.074 23.074 21.417 1.657 RESID 68 (A): H 7.870 7.870 7.340 0.530 RESID 69 (R): N 122.196 122.196 123.665 -1.469 RESID 69 (R): HA 4.382 4.382 4.784 -0.402 RESID 69 (R): C 173.247 173.247 174.147 -0.900 RESID 69 (R): CA 56.591 56.591 54.713 1.878 RESID 69 (R): CB 33.540 33.540 31.701 1.839 RESID 69 (R): H 8.562 8.562 8.565 -0.003 RESID 70 (I): N 125.388 125.388 126.669 -1.281 RESID 70 (I): HA 4.855 4.855 4.550 0.305 RESID 70 (I): C 174.775 174.775 174.821 -0.046 RESID 70 (I): CA 60.378 60.378 60.096 0.282 RESID 70 (I): CB 41.422 41.422 40.223 1.199 RESID 70 (I): H 8.211 8.211 8.470 -0.259 RESID 71 (N): N 126.356 126.356 123.493 2.863 RESID 71 (N): HA 5.169 5.169 5.022 0.147 RESID 71 (N): C 172.962 172.962 174.034 -1.072 RESID 71 (N): CA 52.569 52.569 51.340 1.229 RESID 71 (N): CB 42.743 42.743 41.928 0.815 RESID 71 (N): H 9.211 9.211 8.920 0.291 RESID 72 (V): N 119.007 119.007 123.724 -4.717 RESID 72 (V): HA 4.887 4.887 4.764 0.123 RESID 72 (V): C 175.226 175.226 174.863 0.363 RESID 72 (V): CA 61.602 61.602 60.128 1.474 RESID 72 (V): CB 36.098 36.098 34.000 2.098 RESID 72 (V): H 8.300 8.300 8.580 -0.280 RESID 73 (T): N 123.404 123.404 123.983 -0.579 RESID 73 (T): HA 4.684 4.684 4.778 -0.094 RESID 73 (T): C 171.621 171.621 172.649 -1.028 RESID 73 (T): CA 62.043 62.043 61.511 0.532 RESID 73 (T): CB 72.668 72.668 70.730 1.938 RESID 73 (T): H 8.601 8.601 9.022 -0.421 RESID 74 (A): N 129.797 129.797 130.111 -0.314 RESID 74 (A): HA 5.725 5.725 5.228 0.497 RESID 74 (A): C 176.399 176.399 175.780 0.619 RESID 74 (A): CA 50.702 50.702 50.351 0.351 RESID 74 (A): CB 24.470 24.470 21.744 2.726 RESID 74 (A): H 10.017 10.017 9.353 0.664 RESID 75 (Y): N 119.098 119.098 122.403 -3.305 RESID 75 (Y): HA 4.612 4.612 4.689 -0.077 RESID 75 (Y): C 174.901 174.901 175.132 -0.231 RESID 75 (Y): CA 59.532 59.532 58.125 1.407 RESID 75 (Y): CB 41.521 41.521 41.496 0.025 RESID 75 (Y): H 8.929 8.929 8.977 -0.048 RESID 76 (Q): N 130.882 130.882 122.936 7.946 RESID 76 (Q): HA 3.727 3.727 3.946 -0.219 RESID 76 (Q): C 176.768 176.768 175.668 1.100 RESID 76 (Q): CA 57.026 57.026 57.261 -0.235 RESID 76 (Q): CB 27.602 27.602 28.188 -0.586 RESID 76 (Q): H 10.082 10.082 9.097 0.985 RESID 77 (G): N 106.396 106.396 103.162 3.234 RESID 77 (G): C 173.173 173.173 173.026 0.147 RESID 77 (G): CA 46.664 46.664 44.897 1.767 RESID 77 (G): H 9.218 9.218 8.147 1.071 RESID 78 (K): N 121.088 121.088 120.479 0.609 RESID 78 (K): HA 4.891 4.891 4.759 0.132 RESID 78 (K): C 175.585 175.585 174.945 0.640 RESID 78 (K): CA 56.458 56.458 54.327 2.131 RESID 78 (K): CB 33.459 33.459 34.312 -0.853 RESID 78 (K): H 7.964 7.964 7.400 0.564 RESID 79 (V): N 122.912 122.912 118.206 4.706 RESID 79 (V): HA 4.309 4.309 4.829 -0.520 RESID 79 (V): C 172.662 172.662 174.323 -1.661 RESID 79 (V): CA 62.667 62.667 60.811 1.856 RESID 79 (V): CB 35.267 35.267 34.415 0.852 RESID 79 (V): H 8.898 8.898 8.890 0.008 RESID 80 (L): N 131.036 131.036 127.326 3.710 RESID 80 (L): HA 4.937 4.937 5.306 -0.369 RESID 80 (L): C 174.406 174.406 174.169 0.237 RESID 80 (L): CA 54.962 54.962 53.458 1.504 RESID 80 (L): CB 45.283 45.283 45.866 -0.583 RESID 80 (L): H 9.508 9.508 9.212 0.296 RESID 81 (L): N 124.583 124.583 127.787 -3.204 RESID 81 (L): HA 4.888 4.888 5.601 -0.713 RESID 81 (L): C 174.480 174.480 175.016 -0.536 RESID 81 (L): CA 53.850 53.850 53.351 0.499 RESID 81 (L): CB 44.127 44.127 46.244 -2.117 RESID 81 (L): H 8.364 8.364 9.111 -0.747 RESID 82 (V): N 113.407 113.407 117.673 -4.266 RESID 82 (V): HA 4.131 4.131 5.543 -1.412 RESID 82 (V): C 173.952 173.952 175.155 -1.203 RESID 82 (V): CA 58.973 58.973 59.184 -0.211 RESID 82 (V): CB 35.546 35.546 34.971 0.575 RESID 82 (V): H 8.180 8.180 8.756 -0.576 RESID 83 (G): N 107.677 107.677 111.875 -4.198 RESID 83 (G): C 174.886 174.886 171.648 3.238 RESID 83 (G): CA 44.504 44.504 46.227 -1.723 RESID 83 (G): H 9.662 9.662 8.722 0.940 RESID 84 (Q): N 123.584 123.584 117.774 5.810 RESID 84 (Q): C 174.350 174.350 173.989 0.361 RESID 84 (Q): CA 56.850 56.850 54.058 2.792 RESID 84 (Q): CB 33.853 33.853 32.889 0.964 RESID 84 (Q): H 9.057 9.057 9.018 0.039 RESID 85 (S): N 114.430 114.430 114.109 0.321 RESID 85 (S): CA 62.782 62.782 55.413 7.369 RESID 85 (S): CB 67.222 67.222 65.577 1.645 RESID 85 (S): H 8.366 8.366 8.462 -0.096 RESID 86 (P): HA 4.354 4.354 4.552 -0.198 RESID 86 (P): C 175.810 175.810 175.423 0.387 RESID 86 (P): CA 65.003 65.003 63.663 1.340 RESID 86 (P): CB 33.354 33.354 32.284 1.070 RESID 87 (N): N 112.562 112.562 116.186 -3.624 RESID 87 (N): HA 4.898 4.898 4.815 0.083 RESID 87 (N): C 175.699 175.699 175.307 0.392 RESID 87 (N): CA 53.244 53.244 51.912 1.332 RESID 87 (N): CB 42.290 42.290 40.249 2.041 RESID 87 (N): H 7.400 7.400 7.920 -0.520 RESID 88 (A): N 127.024 127.024 125.959 1.065 RESID 88 (A): HA 4.042 4.042 4.222 -0.180 RESID 88 (A): C 179.540 179.540 178.598 0.942 RESID 88 (A): CA 55.607 55.607 54.521 1.086 RESID 88 (A): CB 19.528 19.528 19.298 0.230 RESID 88 (A): H 9.111 9.111 8.793 0.318 RESID 89 (E): N 120.709 120.709 118.882 1.827 RESID 89 (E): HA 4.060 4.060 3.948 0.112 RESID 89 (E): C 179.667 179.667 178.454 1.213 RESID 89 (E): CA 60.707 60.707 59.244 1.463 RESID 89 (E): CB 29.721 29.721 28.739 0.982 RESID 89 (E): H 8.527 8.527 8.687 -0.160 RESID 90 (L): N 119.223 119.223 119.528 -0.305 RESID 90 (L): HA 3.940 3.940 3.984 -0.044 RESID 90 (L): C 178.643 178.643 179.215 -0.572 RESID 90 (L): CA 58.650 58.650 57.640 1.010 RESID 90 (L): CB 41.765 41.765 41.733 0.032 RESID 90 (L): H 7.949 7.949 7.447 0.502 RESID 91 (S): N 112.668 112.668 114.583 -1.915 RESID 91 (S): HA 3.942 3.942 4.132 -0.190 RESID 91 (S): C 175.678 175.678 176.264 -0.586 RESID 91 (S): CA 61.372 61.372 61.655 -0.283 RESID 91 (S): CB 63.564 63.564 62.599 0.965 RESID 91 (S): H 6.922 6.922 7.541 -0.619 RESID 92 (A): N 122.203 122.203 124.749 -2.546 RESID 92 (A): HA 3.862 3.862 4.105 -0.243 RESID 92 (A): C 180.831 180.831 178.992 1.839 RESID 92 (A): CA 56.045 56.045 54.961 1.084 RESID 92 (A): CB 18.894 18.894 18.211 0.683 RESID 92 (A): H 7.787 7.787 8.213 -0.426 RESID 93 (R): N 120.613 120.613 119.511 1.102 RESID 93 (R): HA 4.026 4.026 4.190 -0.164 RESID 93 (R): C 177.924 177.924 178.110 -0.186 RESID 93 (R): CA 60.429 60.429 59.180 1.249 RESID 93 (R): CB 31.583 31.583 30.152 1.431 RESID 93 (R): H 8.112 8.112 8.353 -0.241 RESID 94 (A): N 121.200 121.200 122.055 -0.855 RESID 94 (A): HA 3.754 3.754 3.963 -0.209 RESID 94 (A): C 178.440 178.440 179.099 -0.659 RESID 94 (A): CA 56.029 56.029 55.340 0.689 RESID 94 (A): CB 19.176 19.176 18.287 0.889 RESID 94 (A): H 8.101 8.101 7.987 0.114 RESID 95 (K): N 116.685 116.685 118.939 -2.254 RESID 95 (K): HA 3.641 3.641 3.898 -0.257 RESID 95 (K): C 177.153 177.153 178.750 -1.597 RESID 95 (K): CA 61.094 61.094 59.439 1.655 RESID 95 (K): CB 33.135 33.135 32.098 1.037 RESID 95 (K): H 7.599 7.599 8.006 -0.407 RESID 96 (Q): N 118.337 118.337 118.059 0.278 RESID 96 (Q): HA 3.946 3.946 4.091 -0.145 RESID 96 (Q): C 179.334 179.334 178.512 0.822 RESID 96 (Q): CA 59.940 59.940 58.412 1.528 RESID 96 (Q): CB 29.294 29.294 28.628 0.666 RESID 96 (Q): H 7.754 7.754 7.820 -0.066 RESID 97 (I): N 120.633 120.633 120.831 -0.198 RESID 97 (I): C 179.622 179.622 178.211 1.411 RESID 97 (I): CA 66.266 66.266 62.180 4.086 RESID 97 (I): CB 39.275 39.275 36.611 2.663 RESID 97 (I): H 8.566 8.566 7.975 0.591 RESID 98 (A): N 122.084 122.084 123.020 -0.936 RESID 98 (A): HA 3.883 3.883 4.006 -0.123 RESID 98 (A): C 177.663 177.663 179.526 -1.863 RESID 98 (A): CA 56.537 56.537 55.163 1.374 RESID 98 (A): CB 20.412 20.412 18.932 1.480 RESID 98 (A): H 8.268 8.268 8.382 -0.114 RESID 99 (M): N 112.053 112.053 114.742 -2.689 RESID 99 (M): HA 3.886 3.886 4.452 -0.566 RESID 99 (M): C 177.095 177.095 177.960 -0.865 RESID 99 (M): CA 58.750 58.750 57.228 1.522 RESID 99 (M): CB 34.591 34.591 33.770 0.820 RESID 100 (G): N 104.372 104.372 108.946 -4.574 RESID 100 (G): C 174.134 174.134 173.872 0.262 RESID 100 (G): CA 45.739 45.739 45.290 0.449 RESID 100 (G): H 7.509 7.509 8.019 -0.510 RESID 101 (V): N 122.787 122.787 123.131 -0.344 RESID 101 (V): HA 3.795 3.795 4.180 -0.385 RESID 101 (V): C 175.927 175.927 174.235 1.692 RESID 101 (V): CA 63.507 63.507 61.469 2.038 RESID 101 (V): CB 32.522 32.522 32.360 0.162 RESID 101 (V): H 7.289 7.289 8.359 -1.070 RESID 102 (D): N 129.235 129.235 126.957 2.278 RESID 102 (D): HA 4.265 4.265 4.806 -0.541 RESID 102 (D): C 175.482 175.482 175.934 -0.452 RESID 102 (D): CA 57.152 57.152 54.163 2.989 RESID 102 (D): CB 41.565 41.565 41.392 0.173 RESID 102 (D): H 8.546 8.546 8.606 -0.060 RESID 103 (G): N 113.812 113.812 106.941 6.871 RESID 103 (G): C 173.605 173.605 173.597 0.008 RESID 103 (G): CA 45.623 45.623 46.050 -0.427 RESID 103 (G): H 8.500 8.500 8.434 0.066 RESID 104 (A): N 122.115 122.115 123.859 -1.744 RESID 104 (A): HA 4.270 4.270 4.535 -0.265 RESID 104 (A): C 175.845 175.845 176.870 -1.025 RESID 104 (A): CA 52.204 52.204 51.558 0.646 RESID 104 (A): CB 19.199 19.199 19.076 0.123 RESID 104 (A): H 7.714 7.714 7.848 -0.134 RESID 105 (N): N 123.360 123.360 122.832 0.528 RESID 105 (N): HA 4.791 4.791 4.635 0.156 RESID 105 (N): C 176.087 176.087 174.739 1.348 RESID 105 (N): CA 55.426 55.426 53.974 1.452 RESID 105 (N): CB 40.684 40.684 39.751 0.933 RESID 105 (N): H 9.144 9.144 8.727 0.417 RESID 106 (E): N 118.819 118.819 118.844 -0.025 RESID 106 (E): HA 4.877 4.877 4.445 0.432 RESID 106 (E): C 174.076 174.076 173.954 0.122 RESID 106 (E): CA 56.775 56.775 55.132 1.643 RESID 106 (E): CB 34.853 34.853 32.449 2.404 RESID 106 (E): H 7.725 7.725 8.245 -0.520 RESID 107 (V): N 122.777 122.777 121.578 1.199 RESID 107 (V): C 174.360 174.360 174.846 -0.486 RESID 107 (V): CA 61.740 61.740 60.674 1.066 RESID 107 (V): CB 35.769 35.769 33.732 2.037 RESID 107 (V): H 8.681 8.681 8.289 0.392 RESID 108 (Y): N 128.545 128.545 126.458 2.087 RESID 108 (Y): C 174.442 174.442 174.548 -0.106 RESID 108 (Y): CA 57.327 57.327 56.701 0.626 RESID 108 (Y): CB 40.611 40.611 39.423 1.188 RESID 108 (Y): H 9.594 9.594 9.027 0.567 RESID 109 (N): N 121.787 121.787 123.092 -1.305 RESID 109 (N): HA 4.892 4.892 5.453 -0.561 RESID 109 (N): C 174.608 174.608 174.380 0.228 RESID 109 (N): CA 52.984 52.984 51.766 1.218 RESID 109 (N): CB 39.208 39.208 40.896 -1.688 RESID 109 (N): H 8.899 8.899 8.860 0.039 RESID 110 (E): N 126.212 126.212 124.861 1.351 RESID 110 (E): C 174.859 174.859 174.833 0.026 RESID 110 (E): CA 54.985 54.985 54.840 0.145 RESID 110 (E): CB 30.059 30.059 31.690 -1.631 RESID 110 (E): H 8.586 8.586 9.040 -0.454 RESID 111 (I): N 120.638 120.638 126.398 -5.760 RESID 111 (I): HA 3.385 3.385 4.778 -1.393 RESID 111 (I): C 177.395 177.395 176.185 1.210 RESID 111 (I): CA 64.041 64.041 58.824 5.217 RESID 111 (I): CB 38.786 38.786 39.187 -0.401 RESID 111 (I): H 7.510 7.510 8.790 -1.280 RESID 112 (R): N 128.288 128.288 121.990 6.298 RESID 112 (R): C 175.255 175.255 176.976 -1.721 RESID 112 (R): CA 53.742 53.742 58.446 -4.704 RESID 112 (R): CB 31.351 31.351 30.671 0.680 RESID 112 (R): H 8.382 8.382 8.647 -0.265 RESID 113 (Q): N 121.245 121.245 118.900 2.345 RESID 113 (Q): HA 4.960 4.960 4.259 0.701 RESID 113 (Q): C 176.722 176.722 175.017 1.705 RESID 113 (Q): CA 56.227 56.227 55.639 0.588 RESID 113 (Q): CB 29.898 29.898 28.171 1.728 RESID 113 (Q): H 8.565 8.565 8.049 0.516 RESID 114 (G): N 115.185 115.185 113.082 2.103 RESID 114 (G): C 171.061 171.061 172.220 -1.159 RESID 114 (G): CA 45.317 45.317 44.683 0.634 RESID 114 (G): H 8.151 8.151 7.748 0.403 RESID 115 (Q): N 115.852 115.852 119.917 -4.065 RESID 115 (Q): HA 4.484 4.484 4.810 -0.326 RESID 115 (Q): CA 54.033 54.033 53.632 0.401 RESID 115 (Q): CB 29.558 29.558 29.305 0.253 RESID 115 (Q): H 7.903 7.903 8.284 -0.381 RESID 116 (P): C 177.337 177.337 176.581 0.756 RESID 116 (P): CA 64.336 64.336 62.138 2.198 RESID 116 (P): CB 33.714 33.714 32.516 1.198 RESID 117 (I): N 118.035 118.035 118.892 -0.857 RESID 117 (I): HA 4.245 4.245 3.957 0.288 RESID 117 (I): C 175.481 175.481 176.283 -0.802 RESID 117 (I): CA 62.714 62.714 61.660 1.054 RESID 117 (I): CB 39.312 39.312 38.059 1.253 RESID 117 (I): H 7.235 7.235 8.882 -1.647 RESID 118 (G): N 106.683 106.683 104.869 1.814 RESID 118 (G): C 174.367 174.367 173.915 0.452 RESID 118 (G): CA 44.869 44.869 44.732 0.137 RESID 118 (G): H 8.117 8.117 7.261 0.856 RESID 119 (L): N 118.761 118.761 121.836 -3.075 RESID 119 (L): HA 4.072 4.072 4.116 -0.044 RESID 119 (L): C 180.666 180.666 178.674 1.992 RESID 119 (L): CA 58.816 58.816 58.046 0.770 RESID 119 (L): CB 43.027 43.027 41.750 1.277 RESID 119 (L): H 8.388 8.388 8.469 -0.081 RESID 120 (G): N 109.088 109.088 107.204 1.884 RESID 120 (G): C 177.039 177.039 175.897 1.142 RESID 120 (G): CA 47.986 47.986 47.273 0.713 RESID 120 (G): H 8.921 8.921 8.524 0.397 RESID 121 (E): N 123.826 123.826 121.497 2.329 RESID 121 (E): HA 4.127 4.127 4.199 -0.072 RESID 121 (E): C 178.795 178.795 178.470 0.325 RESID 121 (E): CA 60.744 60.744 58.420 2.324 RESID 121 (E): CB 30.620 30.620 28.970 1.650 RESID 121 (E): H 8.173 8.173 8.456 -0.283 RESID 122 (A): N 122.626 122.626 123.801 -1.175 RESID 122 (A): HA 4.205 4.205 4.026 0.179 RESID 122 (A): C 180.721 180.721 179.819 0.902 RESID 122 (A): CA 56.059 56.059 55.224 0.835 RESID 122 (A): CB 19.080 19.080 18.394 0.686 RESID 122 (A): H 8.443 8.443 8.380 0.063 RESID 123 (S): N 114.755 114.755 113.602 1.153 RESID 123 (S): HA 4.381 4.381 4.206 0.175 RESID 123 (S): C 177.353 177.353 176.929 0.424 RESID 123 (S): CA 62.656 62.656 61.793 0.863 RESID 123 (S): CB 63.438 63.438 62.569 0.869 RESID 123 (S): H 8.349 8.349 8.298 0.051 RESID 124 (N): N 122.791 122.791 120.228 2.563 RESID 124 (N): HA 4.669 4.669 4.740 -0.071 RESID 124 (N): C 176.973 176.973 177.114 -0.141 RESID 124 (N): CA 57.570 57.570 55.741 1.829 RESID 124 (N): CB 39.520 39.520 38.746 0.774 RESID 124 (N): H 7.759 7.759 7.533 0.226 RESID 125 (D): N 121.109 121.109 120.751 0.358 RESID 125 (D): HA 4.448 4.448 4.407 0.041 RESID 125 (D): C 178.314 178.314 178.351 -0.037 RESID 125 (D): CA 58.905 58.905 57.761 1.144 RESID 125 (D): CB 40.895 40.895 40.840 0.056 RESID 125 (D): H 8.176 8.176 8.571 -0.395 RESID 126 (T): N 115.915 115.915 116.591 -0.676 RESID 126 (T): HA 3.987 3.987 4.063 -0.076 RESID 126 (T): C 176.741 176.741 175.993 0.748 RESID 126 (T): CA 67.650 67.650 68.351 -0.701 RESID 126 (T): CB 69.683 69.683 68.765 0.918 RESID 126 (T): H 7.896 7.896 8.408 -0.512 RESID 127 (W): N 124.991 124.991 123.725 1.266 RESID 127 (W): HA 4.431 4.431 4.341 0.090 RESID 127 (W): C 178.246 178.246 177.628 0.618 RESID 127 (W): CA 61.962 61.962 59.807 2.155 RESID 127 (W): CB 29.875 29.875 29.898 -0.023 RESID 127 (W): H 7.885 7.885 7.595 0.290 RESID 128 (I): N 121.564 121.564 120.464 1.100 RESID 128 (I): HA 3.294 3.294 3.154 0.140 RESID 128 (I): C 177.992 177.992 178.223 -0.231 RESID 128 (I): CA 67.452 67.452 65.725 1.727 RESID 128 (I): CB 38.461 38.461 38.095 0.366 RESID 128 (I): H 8.767 8.767 8.558 0.209 RESID 129 (T): N 118.077 118.077 115.907 2.170 RESID 129 (T): HA 3.450 3.450 3.867 -0.417 RESID 129 (T): C 175.846 175.846 176.568 -0.722 RESID 129 (T): CA 68.366 68.366 67.444 0.922 RESID 129 (T): CB 69.176 69.176 68.503 0.673 RESID 129 (T): H 8.748 8.748 8.534 0.214 RESID 130 (T): N 116.905 116.905 117.927 -1.022 RESID 130 (T): HA 3.783 3.783 3.875 -0.092 RESID 130 (T): C 176.583 176.583 175.962 0.621 RESID 130 (T): CA 67.805 67.805 67.692 0.113 RESID 130 (T): CB 69.648 69.648 68.713 0.935 RESID 130 (T): H 8.059 8.059 7.672 0.387 RESID 131 (K): N 124.221 124.221 121.316 2.905 RESID 131 (K): HA 3.904 3.904 3.918 -0.014 RESID 131 (K): C 179.483 179.483 179.006 0.477 RESID 131 (K): CA 59.847 59.847 59.309 0.538 RESID 131 (K): CB 32.891 32.891 31.699 1.192 RESID 131 (K): H 8.146 8.146 7.609 0.537 RESID 132 (V): N 120.235 120.235 115.400 4.835 RESID 132 (V): HA 3.349 3.349 3.660 -0.311 RESID 132 (V): C 178.101 178.101 177.759 0.342 RESID 132 (V): CA 68.299 68.299 65.653 2.647 RESID 132 (V): CB 32.609 32.609 31.271 1.338 RESID 132 (V): H 9.176 9.176 7.945 1.231 RESID 133 (R): N 117.544 117.544 121.057 -3.513 RESID 133 (R): HA 3.797 3.797 3.894 -0.097 RESID 133 (R): C 178.925 178.925 178.416 0.509 RESID 133 (R): CA 61.552 61.552 60.256 1.296 RESID 133 (R): CB 31.128 31.128 30.194 0.934 RESID 133 (R): H 8.690 8.690 8.341 0.349 RESID 134 (S): N 113.254 113.254 115.413 -2.159 RESID 134 (S): HA 4.210 4.210 4.111 0.099 RESID 134 (S): C 176.870 176.870 176.956 -0.086 RESID 134 (S): CA 62.751 62.751 62.231 0.520 RESID 134 (S): CB 63.623 63.623 62.687 0.936 RESID 134 (S): H 8.074 8.074 8.551 -0.477 RESID 135 (Q): N 120.359 120.359 120.102 0.257 RESID 135 (Q): HA 4.130 4.130 4.080 0.050 RESID 135 (Q): C 179.464 179.464 178.605 0.859 RESID 135 (Q): CA 58.853 58.853 58.648 0.205 RESID 135 (Q): CB 29.922 29.922 28.801 1.121 RESID 135 (Q): H 7.944 7.944 7.965 -0.021 RESID 136 (L): N 120.435 120.435 121.432 -0.997 RESID 136 (L): C 178.802 178.802 179.805 -1.003 RESID 136 (L): CA 59.153 59.153 57.997 1.156 RESID 136 (L): CB 42.362 42.362 42.100 0.262 RESID 136 (L): H 8.456 8.456 7.965 0.491 RESID 137 (L): N 116.989 116.989 117.004 -0.015 RESID 137 (L): HA 4.189 4.189 3.994 0.195 RESID 137 (L): C 178.647 178.647 178.867 -0.220 RESID 137 (L): CA 58.269 58.269 57.408 0.861 RESID 137 (L): CB 43.184 43.184 41.197 1.987 RESID 137 (L): H 7.714 7.714 8.383 -0.669 RESID 138 (T): N 107.380 107.380 113.088 -5.708 RESID 138 (T): HA 4.276 4.276 4.054 0.222 RESID 138 (T): C 174.668 174.668 175.107 -0.439 RESID 138 (T): CA 63.230 63.230 65.514 -2.284 RESID 138 (T): CB 70.329 70.329 68.995 1.334 RESID 138 (T): H 7.450 7.450 7.702 -0.252 RESID 139 (S): N 115.703 115.703 118.141 -2.438 RESID 139 (S): HA 4.486 4.486 4.343 0.143 RESID 139 (S): C 175.546 175.546 174.764 0.782 RESID 139 (S): CA 58.670 58.670 59.421 -0.751 RESID 139 (S): CB 65.182 65.182 62.975 2.207 RESID 139 (S): H 7.221 7.221 7.513 -0.292 RESID 140 (D): N 126.239 126.239 125.916 0.323 RESID 140 (D): HA 4.566 4.566 4.421 0.145 RESID 140 (D): C 176.755 176.755 176.937 -0.182 RESID 140 (D): CA 56.569 56.569 56.110 0.459 RESID 140 (D): CB 41.422 41.422 41.129 0.293 RESID 140 (D): H 8.824 8.824 8.505 0.319 RESID 141 (L): N 117.979 117.979 114.599 3.380 RESID 141 (L): HA 4.225 4.225 4.428 -0.203 RESID 141 (L): C 176.879 176.879 176.368 0.511 RESID 141 (L): CA 56.843 56.843 54.663 2.180 RESID 141 (L): CB 44.608 44.608 41.450 3.158 RESID 141 (L): H 8.134 8.134 7.594 0.540 RESID 142 (V): N 112.212 112.212 117.034 -4.822 RESID 142 (V): HA 4.456 4.456 4.501 -0.045 RESID 142 (V): C 175.487 175.487 175.064 0.423 RESID 142 (V): CA 61.586 61.586 59.641 1.945 RESID 142 (V): CB 34.917 34.917 34.709 0.208 RESID 142 (V): H 7.050 7.050 7.435 -0.385 RESID 143 (K): N 125.343 125.343 124.708 0.635 RESID 143 (K): C 177.272 177.272 177.711 -0.439 RESID 143 (K): CA 57.832 57.832 56.134 1.698 RESID 143 (K): CB 33.036 33.036 33.149 -0.113 RESID 143 (K): H 8.486 8.486 9.073 -0.587 RESID 144 (S): N 119.014 119.014 120.878 -1.864 RESID 144 (S): C 175.271 175.271 175.368 -0.097 RESID 144 (S): CA 61.452 61.452 61.180 0.272 RESID 144 (S): CB 63.947 63.947 63.100 0.847 RESID 144 (S): H 8.516 8.516 8.919 -0.403 RESID 145 (S): N 115.671 115.671 115.833 -0.162 RESID 145 (S): HA 4.371 4.371 4.629 -0.258 RESID 145 (S): C 174.636 174.636 174.304 0.332 RESID 145 (S): CA 60.795 60.795 58.120 2.675 RESID 145 (S): CB 64.536 64.536 62.475 2.061 RESID 145 (S): H 8.111 8.111 8.218 -0.107 RESID 146 (N): N 120.680 120.680 119.957 0.723 RESID 146 (N): HA 4.924 4.924 4.782 0.142 RESID 146 (N): C 173.188 173.188 173.635 -0.447 RESID 146 (N): CA 53.982 53.982 53.616 0.366 RESID 146 (N): CB 39.738 39.738 39.897 -0.159 RESID 146 (N): H 8.301 8.301 7.827 0.474 RESID 147 (V): N 117.770 117.770 117.237 0.533 RESID 147 (V): HA 4.583 4.583 4.382 0.201 RESID 147 (V): C 174.671 174.671 174.142 0.529 RESID 147 (V): CA 62.228 62.228 60.226 2.002 RESID 147 (V): CB 35.257 35.257 34.057 1.200 RESID 147 (V): H 7.519 7.519 7.488 0.031 RESID 148 (K): N 128.488 128.488 127.604 0.884 RESID 148 (K): HA 4.608 4.608 4.538 0.070 RESID 148 (K): C 174.586 174.586 174.680 -0.094 RESID 148 (K): CA 55.919 55.919 53.706 2.213 RESID 148 (K): CB 35.958 35.958 33.437 2.521 RESID 148 (K): H 8.852 8.852 8.815 0.037 RESID 149 (V): N 124.716 124.716 125.170 -0.454 RESID 149 (V): HA 4.738 4.738 4.948 -0.210 RESID 149 (V): C 175.194 175.194 174.760 0.434 RESID 149 (V): CA 61.916 61.916 60.247 1.669 RESID 149 (V): CB 35.831 35.831 33.265 2.566 RESID 149 (V): H 8.398 8.398 8.515 -0.117 RESID 150 (T): N 122.209 122.209 124.032 -1.823 RESID 150 (T): HA 4.481 4.481 4.789 -0.308 RESID 150 (T): C 171.249 171.249 173.096 -1.847 RESID 150 (T): CA 62.736 62.736 61.509 1.227 RESID 150 (T): CB 72.174 72.174 72.237 -0.063 RESID 150 (T): H 8.568 8.568 8.931 -0.363 RESID 151 (T): N 123.096 123.096 124.281 -1.185 RESID 151 (T): HA 5.444 5.444 5.149 0.295 RESID 151 (T): C 173.987 173.987 173.794 0.193 RESID 151 (T): CA 63.147 63.147 60.875 2.272 RESID 151 (T): CB 70.199 70.199 69.201 0.998 RESID 151 (T): H 7.918 7.918 9.443 -1.525 RESID 152 (E): N 126.410 126.410 124.578 1.832 RESID 152 (E): CA 55.349 55.349 54.639 0.710 RESID 152 (E): CB 34.084 34.084 32.908 1.175 RESID 152 (E): H 9.248 9.248 9.035 0.213 RESID 153 (N): HA 4.427 4.427 4.296 0.131 RESID 153 (N): C 176.914 176.914 175.165 1.749 RESID 153 (N): CA 53.304 53.304 55.439 -2.135 RESID 153 (N): CB 38.376 38.376 38.024 0.352 RESID 154 (G): N 105.279 105.279 105.098 0.181 RESID 154 (G): C 170.905 170.905 172.611 -1.706 RESID 154 (G): CA 46.791 46.791 45.094 1.697 RESID 154 (G): H 9.426 9.426 8.142 1.284 RESID 155 (E): N 122.830 122.830 121.991 0.839 RESID 155 (E): C 173.770 173.770 174.761 -0.991 RESID 155 (E): CA 55.292 55.292 54.284 1.008 RESID 155 (E): CB 31.208 31.208 32.221 -1.013 RESID 155 (E): H 7.742 7.742 8.066 -0.324 RESID 156 (V): N 127.366 127.366 122.411 4.955 RESID 156 (V): HA 4.357 4.357 4.737 -0.380 RESID 156 (V): C 173.759 173.759 173.284 0.475 RESID 156 (V): CA 62.607 62.607 60.321 2.286 RESID 156 (V): CB 34.441 34.441 34.001 0.440 RESID 156 (V): H 8.452 8.452 8.854 -0.402 RESID 157 (F): N 125.804 125.804 128.358 -2.554 RESID 157 (F): C 175.407 175.407 173.717 1.690 RESID 157 (F): CA 56.953 56.953 54.570 2.383 RESID 157 (F): CB 42.634 42.634 43.505 -0.871 RESID 157 (F): H 9.672 9.672 9.349 0.323 RESID 158 (L): N 119.140 119.140 123.549 -4.409 RESID 158 (L): C 174.102 174.102 175.297 -1.195 RESID 158 (L): CA 53.165 53.165 53.452 -0.287 RESID 158 (L): CB 46.561 46.561 46.002 0.559 RESID 158 (L): H 7.509 7.509 8.541 -1.032 RESID 159 (M): N 119.471 119.471 122.126 -2.655 RESID 159 (M): HA 4.143 4.143 4.646 -0.503 RESID 159 (M): C 173.915 173.915 174.616 -0.701 RESID 159 (M): CA 54.937 54.937 53.837 1.099 RESID 159 (M): CB 39.588 39.588 35.558 4.030 RESID 160 (G): N 108.581 108.581 111.510 -2.929 RESID 160 (G): C 171.109 171.109 171.577 -0.468 RESID 160 (G): CA 45.663 45.663 44.806 0.857 RESID 160 (G): H 8.259 8.259 8.030 0.229 RESID 161 (L): N 124.573 124.573 122.148 2.425 RESID 161 (L): HA 5.339 5.339 4.486 0.853 RESID 161 (L): C 175.915 175.915 175.388 0.527 RESID 161 (L): CA 55.199 55.199 53.986 1.213 RESID 161 (L): CB 44.401 44.401 42.731 1.670 RESID 161 (L): H 7.557 7.557 7.959 -0.402 RESID 162 (V): N 116.068 116.068 119.492 -3.424 RESID 162 (V): HA 4.872 4.872 4.697 0.175 RESID 162 (V): C 176.196 176.196 175.348 0.848 RESID 162 (V): CA 59.465 59.465 59.179 0.286 RESID 162 (V): CB 38.054 38.054 35.038 3.016 RESID 162 (V): H 8.074 8.074 8.448 -0.374 RESID 163 (T): N 110.506 110.506 111.373 -0.867 RESID 163 (T): HA 4.904 4.904 5.045 -0.141 RESID 163 (T): C 176.154 176.154 176.223 -0.069 RESID 163 (T): CA 61.435 61.435 60.699 0.736 RESID 163 (T): CB 72.267 72.267 70.783 1.484 RESID 163 (T): H 8.404 8.404 9.534 -1.130 RESID 164 (E): N 120.861 120.861 121.388 -0.527 RESID 164 (E): HA 3.834 3.834 4.208 -0.374 RESID 164 (E): C 179.011 179.011 178.844 0.167 RESID 164 (E): CA 61.681 61.681 60.949 0.732 RESID 164 (E): CB 30.191 30.191 28.527 1.664 RESID 164 (E): H 9.096 9.096 9.118 -0.022 RESID 165 (R): N 118.341 118.341 119.245 -0.904 RESID 165 (R): HA 4.021 4.021 4.069 -0.048 RESID 165 (R): C 179.511 179.511 178.839 0.672 RESID 165 (R): CA 60.433 60.433 58.636 1.797 RESID 165 (R): CB 31.087 31.087 29.340 1.747 RESID 165 (R): H 8.291 8.291 8.567 -0.276 RESID 166 (E): N 121.042 121.042 119.491 1.551 RESID 166 (E): HA 3.788 3.788 4.065 -0.277 RESID 166 (E): C 177.706 177.706 178.810 -1.104 RESID 166 (E): CA 59.949 59.949 59.350 0.599 RESID 166 (E): CB 31.872 31.872 29.315 2.557 RESID 166 (E): H 7.553 7.553 8.119 -0.566 RESID 167 (A): N 120.640 120.640 123.398 -2.758 RESID 167 (A): HA 3.272 3.272 4.109 -0.837 RESID 167 (A): C 180.024 180.024 179.497 0.527 RESID 167 (A): CA 55.641 55.641 55.305 0.336 RESID 167 (A): CB 21.064 21.064 18.216 2.848 RESID 167 (A): H 8.259 8.259 8.736 -0.477 RESID 168 (K): N 117.065 117.065 118.890 -1.825 RESID 168 (K): HA 3.973 3.973 3.938 0.035 RESID 168 (K): C 178.704 178.704 178.687 0.017 RESID 168 (K): CA 59.996 59.996 59.252 0.744 RESID 168 (K): CB 33.356 33.356 32.506 0.850 RESID 168 (K): H 7.535 7.535 8.488 -0.953 RESID 169 (A): N 120.746 120.746 121.319 -0.573 RESID 169 (A): HA 4.188 4.188 4.078 0.110 RESID 169 (A): C 179.694 179.694 179.524 0.170 RESID 169 (A): CA 55.795 55.795 55.106 0.689 RESID 169 (A): CB 19.795 19.795 18.073 1.722 RESID 169 (A): H 7.580 7.580 7.943 -0.363 RESID 170 (A): N 118.980 118.980 121.603 -2.623 RESID 170 (A): HA 3.865 3.865 3.926 -0.061 RESID 170 (A): C 178.507 178.507 179.216 -0.709 RESID 170 (A): CA 56.023 56.023 55.151 0.872 RESID 170 (A): CB 19.204 19.204 18.587 0.617 RESID 170 (A): H 8.769 8.769 8.098 0.671 RESID 171 (A): N 118.298 118.298 121.093 -2.795 RESID 171 (A): HA 3.869 3.869 4.175 -0.306 RESID 171 (A): C 179.203 179.203 179.540 -0.337 RESID 171 (A): CA 56.351 56.351 55.333 1.018 RESID 171 (A): CB 19.188 19.188 18.170 1.018 RESID 171 (A): H 7.925 7.925 8.260 -0.335 RESID 172 (D): N 118.848 118.848 119.583 -0.735 RESID 172 (D): HA 4.239 4.239 4.374 -0.135 RESID 172 (D): C 179.525 179.525 178.532 0.993 RESID 172 (D): CA 58.445 58.445 57.956 0.489 RESID 172 (D): CB 42.059 42.059 40.891 1.168 RESID 172 (D): H 8.117 8.117 8.164 -0.047 RESID 173 (I): N 120.033 120.033 119.349 0.684 RESID 173 (I): HA 3.509 3.509 3.728 -0.219 RESID 173 (I): C 179.201 179.201 178.192 1.009 RESID 173 (I): CA 66.398 66.398 63.384 3.014 RESID 173 (I): CB 39.670 39.670 36.790 2.880 RESID 173 (I): H 8.240 8.240 8.346 -0.106 RESID 174 (A): N 120.173 120.173 120.886 -0.713 RESID 174 (A): HA 3.886 3.886 4.117 -0.231 RESID 174 (A): C 177.672 177.672 178.500 -0.828 RESID 174 (A): CA 56.380 56.380 54.863 1.517 RESID 174 (A): CB 20.197 20.197 18.363 1.834 RESID 174 (A): H 8.197 8.197 8.252 -0.055 RESID 175 (S): N 108.010 108.010 113.212 -5.202 RESID 175 (S): C 174.965 174.965 175.849 -0.884 RESID 175 (S): CA 61.762 61.762 60.426 1.336 RESID 175 (S): CB 64.079 64.079 63.840 0.240 RESID 175 (S): H 7.974 7.974 7.489 0.485 RESID 176 (R): N 119.407 119.407 119.298 0.109 RESID 176 (R): HA 4.356 4.356 4.442 -0.086 RESID 176 (R): C 176.356 176.356 176.900 -0.544 RESID 176 (R): CA 57.232 57.232 56.571 0.661 RESID 176 (R): CB 31.991 31.991 30.538 1.454 RESID 176 (R): H 7.106 7.106 7.599 -0.493 RESID 177 (V): N 123.370 123.370 119.591 3.779 RESID 177 (V): HA 3.813 3.813 4.050 -0.237 RESID 177 (V): C 176.045 176.045 175.272 0.773 RESID 177 (V): CA 64.456 64.456 62.871 1.585 RESID 177 (V): CB 32.353 32.353 31.832 0.521 RESID 177 (V): H 7.164 7.164 7.819 -0.655 RESID 178 (S): N 124.502 124.502 121.409 3.093 RESID 178 (S): HA 4.134 4.134 4.607 -0.473 RESID 178 (S): C 174.839 174.839 175.433 -0.594 RESID 178 (S): CA 61.111 61.111 57.407 3.704 RESID 178 (S): CB 63.956 63.956 64.479 -0.523 RESID 178 (S): H 8.614 8.614 8.078 0.536 RESID 179 (G): N 113.033 113.033 109.042 3.991 RESID 179 (G): C 174.218 174.218 174.124 0.094 RESID 179 (G): CA 45.624 45.624 45.422 0.202 RESID 179 (G): H 8.641 8.641 8.652 -0.011 RESID 180 (V): N 120.308 120.308 121.929 -1.621 RESID 180 (V): C 177.308 177.308 175.672 1.636 RESID 180 (V): CA 65.359 65.359 62.745 2.614 RESID 180 (V): CB 33.044 33.044 32.393 0.651 RESID 180 (V): H 7.420 7.420 7.210 0.210 RESID 181 (K): N 128.378 128.378 127.892 0.486 RESID 181 (K): HA 4.248 4.248 4.308 -0.060 RESID 181 (K): CA 58.138 58.138 57.191 0.947 RESID 181 (K): CB 35.204 35.204 33.701 1.503 RESID 181 (K): H 9.219 9.219 8.419 0.800 RESID 182 (R): N 116.903 116.903 118.753 -1.850 RESID 182 (R): C 172.453 172.453 173.510 -1.057 RESID 182 (R): CA 56.369 56.369 55.417 0.952 RESID 182 (R): CB 34.045 34.045 34.735 -0.690 RESID 182 (R): H 7.368 7.368 7.711 -0.343 RESID 183 (V): N 124.241 124.241 125.489 -1.248 RESID 183 (V): HA 4.788 4.788 4.557 0.231 RESID 183 (V): C 174.415 174.415 174.578 -0.163 RESID 183 (V): CA 61.776 61.776 60.440 1.336 RESID 183 (V): CB 35.232 35.232 34.655 0.577 RESID 183 (V): H 8.585 8.585 8.564 0.021 RESID 184 (T): N 127.394 127.394 124.663 2.731 RESID 184 (T): C 173.659 173.659 172.875 0.784 RESID 184 (T): CA 62.080 62.080 60.244 1.836 RESID 184 (T): CB 70.757 70.757 69.894 0.863 RESID 184 (T): H 9.265 9.265 9.006 0.259 RESID 185 (T): N 116.034 116.034 117.164 -1.130 RESID 185 (T): HA 4.295 4.295 4.384 -0.089 RESID 185 (T): C 172.793 172.793 173.610 -0.817 RESID 185 (T): CA 60.672 60.672 61.015 -0.343 RESID 185 (T): CB 70.517 70.517 69.302 1.216 RESID 185 (T): H 8.778 8.778 8.390 0.388 RESID 186 (A): N 128.899 128.899 130.339 -1.440 RESID 186 (A): HA 4.511 4.511 4.618 -0.107 RESID 186 (A): C 176.369 176.369 175.881 0.488 RESID 186 (A): CA 51.345 51.345 50.570 0.775 RESID 186 (A): CB 18.315 18.315 18.250 0.065 RESID 186 (A): H 8.417 8.417 8.333 0.084 RESID 187 (F): N 119.217 119.217 118.309 0.908 RESID 187 (F): HA 4.752 4.752 4.875 -0.123 RESID 187 (F): C 175.942 175.942 175.650 0.292 RESID 187 (F): CA 58.675 58.675 54.178 4.497 RESID 187 (F): CB 41.500 41.500 38.076 3.424 RESID 187 (F): H 8.001 8.001 6.963 1.038 RESID 188 (T): N 118.642 118.642 117.862 0.780 RESID 188 (T): HA 4.321 4.321 4.203 0.118 RESID 188 (T): C 172.658 172.658 172.329 0.329 RESID 188 (T): CA 62.719 62.719 59.554 3.165 RESID 188 (T): CB 71.311 71.311 70.403 0.908 RESID 188 (T): H 8.827 8.827 8.216 0.611 RESID 189 (F): N 123.641 123.641 124.712 -1.071 RESID 189 (F): HA 5.586 5.586 5.491 0.095 RESID 189 (F): C 177.333 177.333 176.420 0.913 RESID 189 (F): CA 57.927 57.927 56.310 1.617 RESID 189 (F): CB 40.986 40.986 39.655 1.331 RESID 189 (F): H 8.584 8.584 8.190 0.394 RESID 190 (I): N 123.187 123.187 124.907 -1.720 RESID 190 (I): HA 4.072 4.072 4.169 -0.097 RESID 190 (I): C 175.978 175.978 176.632 -0.654 RESID 190 (I): CA 61.931 61.931 60.554 1.377 RESID 190 (I): CB 40.896 40.896 39.558 1.338 RESID 190 (I): H 8.158 8.158 8.862 -0.704 RESID 191 (K): N 126.625 126.625 128.299 -1.674 RESID 191 (K): HA 4.395 4.395 4.081 0.314 RESID 191 (K): C 176.830 176.830 176.728 0.102 RESID 191 (K): CA 57.262 57.262 57.279 -0.017 RESID 191 (K): CB 34.168 34.168 32.182 1.986 RESID 191 (K): H 8.556 8.556 8.923 -0.367 RESID 192 (G): N 110.452 110.452 114.673 -4.221 RESID 192 (G): C 174.485 174.485 174.033 0.452 RESID 192 (G): CA 46.216 46.216 44.379 1.837 RESID 192 (G): H 8.496 8.496 8.615 -0.119 RESID 193 (G): N 109.018 109.018 109.653 -0.635 RESID 193 (G): C 174.313 174.313 174.198 0.115 RESID 193 (G): CA 46.237 46.237 44.228 2.009 RESID 193 (G): H 8.408 8.408 7.557 0.851 RESID 194 (L): N 121.462 121.462 123.904 -2.442 RESID 194 (L): HA 4.305 4.305 4.291 0.014 RESID 194 (L): C 177.477 177.477 176.306 1.171 RESID 194 (L): CA 56.150 56.150 55.874 0.276 RESID 194 (L): CB 43.316 43.316 42.234 1.082 RESID 194 (L): H 8.191 8.191 7.813 0.378 RESID 195 (E): N 121.232 121.232 128.222 -6.990 RESID 195 (E): HA 4.178 4.178 4.426 -0.248 RESID 195 (E): C 176.233 176.233 175.027 1.206 RESID 195 (E): CA 57.534 57.534 55.028 2.506 RESID 195 (E): CB 31.060 31.060 31.306 -0.246 RESID 195 (E): H 8.495 8.495 8.240 0.255 N HA C CA CB H RESID 22 (A): -3.768 -0.084 0.277 1.139 1.676 -0.750 RESID 23 (A): -0.114 -0.115 0.557 0.765 2.561 0.733 RESID 24 (V): -4.977 -0.368 0.945 1.730 1.013 -0.129 RESID 25 (V): 1.425 -1.012 1.223 1.734 -1.182 -0.079 RESID 26 (G): 1.069 ----- -0.376 0.331 ----- 0.231 RESID 27 (T): -4.771 -0.079 1.220 -0.125 2.770 0.212 RESID 28 (A): -1.605 -0.278 2.091 1.071 -1.285 0.181 RESID 29 (A): -1.631 -0.480 1.380 2.257 -1.137 -0.506 RESID 30 (V): -0.560 -0.074 0.330 0.904 2.611 -0.200 RESID 31 (G): -1.523 ----- 0.469 0.729 ----- -0.107 RESID 32 (T): -0.791 0.039 -0.214 1.099 1.870 0.225 RESID 33 (K): -3.220 -0.074 0.125 1.654 1.374 -0.117 RESID 34 (A): -0.351 -0.316 -0.348 0.967 0.918 -0.264 RESID 35 (A): 0.708 0.264 0.528 0.720 2.531 -0.257 RESID 36 (T): 1.215 -0.052 0.851 0.761 2.149 -0.153 RESID 37 (D): 3.388 0.021 ----- 1.002 -0.183 0.535 RESID 38 (P): ----- -0.137 0.579 2.182 2.361 ----- RESID 39 (R): -3.883 0.176 -0.001 -0.605 1.423 0.211 RESID 40 (S): 2.657 0.059 -0.241 -0.718 1.309 -0.329 RESID 41 (V): 2.956 -0.202 -0.636 0.774 0.383 0.206 RESID 42 (G): 3.319 ----- 1.537 1.185 ----- 0.181 RESID 43 (T): -2.695 -0.231 0.898 1.651 0.667 -0.193 RESID 44 (Q): -2.995 -0.146 1.370 1.681 0.954 -0.322 RESID 45 (V): -1.156 -0.047 0.395 0.846 1.992 0.142 RESID 46 (D): -2.311 -0.252 0.131 2.015 -1.114 0.088 RESID 47 (D): -3.280 -0.149 -0.349 1.913 1.383 -0.224 RESID 48 (G): -1.377 ----- 0.452 1.103 ----- 0.430 RESID 49 (T): -0.035 -0.042 -0.341 -0.368 -0.028 -1.040 RESID 50 (L): 1.331 0.024 -0.390 0.908 -0.177 -0.292 RESID 51 (E): -1.827 -0.377 -0.361 1.593 0.226 0.443 RESID 52 (V): 0.389 0.072 1.456 0.753 1.108 -0.473 RESID 53 (R): 0.419 0.034 1.738 1.476 3.002 0.578 RESID 54 (V): 0.147 -0.116 0.463 3.129 0.849 0.756 RESID 55 (N): -0.578 -0.040 1.085 1.722 1.289 0.426 RESID 56 (S): -0.659 -0.073 0.278 0.503 0.581 0.233 RESID 57 (A): -0.099 -0.064 1.435 1.603 0.918 -0.053 RESID 58 (L): -0.098 -0.034 0.684 1.225 0.875 0.321 RESID 59 (S): 0.460 -0.115 -1.600 1.145 1.098 -0.058 RESID 60 (K): -3.762 -0.055 -0.540 -0.300 0.545 -0.257 RESID 61 (D): 0.726 -0.046 -1.475 0.952 2.449 -0.278 RESID 62 (E): -2.050 0.034 0.479 0.498 0.913 -0.075 RESID 63 (Q): 1.058 0.043 0.078 1.979 1.822 -0.572 RESID 64 (I): 0.980 -0.396 0.313 2.778 0.237 1.105 RESID 65 (K): -0.810 -0.457 0.859 1.716 1.058 0.135 RESID 66 (K): -5.370 0.136 1.028 0.390 2.072 -0.262 RESID 67 (E): 0.518 -0.057 0.623 1.951 1.078 0.476 RESID 68 (A): -3.644 0.201 -0.303 -0.237 1.657 0.530 RESID 69 (R): -1.469 -0.402 -0.900 1.878 1.839 -0.003 RESID 70 (I): -1.281 0.305 -0.046 0.282 1.199 -0.259 RESID 71 (N): 2.863 0.147 -1.072 1.229 0.815 0.291 RESID 72 (V): -4.717 0.123 0.363 1.474 2.098 -0.280 RESID 73 (T): -0.579 -0.094 -1.028 0.532 1.938 -0.421 RESID 74 (A): -0.314 0.497 0.619 0.351 2.726 0.664 RESID 75 (Y): -3.305 -0.077 -0.231 1.407 0.025 -0.048 RESID 76 (Q): 7.946 -0.219 1.100 -0.235 -0.586 0.985 RESID 77 (G): 3.234 ----- 0.147 1.767 ----- 1.071 RESID 78 (K): 0.609 0.132 0.640 2.131 -0.853 0.564 RESID 79 (V): 4.706 -0.520 -1.661 1.856 0.852 0.008 RESID 80 (L): 3.710 -0.369 0.237 1.504 -0.583 0.296 RESID 81 (L): -3.204 -0.713 -0.536 0.499 -2.117 -0.747 RESID 82 (V): -4.266 -1.412 -1.203 -0.211 0.575 -0.576 RESID 83 (G): -4.198 ----- 3.238 -1.723 ----- 0.940 RESID 84 (Q): 5.810 ----- 0.361 2.792 0.964 0.039 RESID 85 (S): 0.321 ----- ----- 7.369 1.645 -0.096 RESID 86 (P): ----- -0.198 0.387 1.340 1.070 ----- RESID 87 (N): -3.624 0.083 0.392 1.332 2.041 -0.520 RESID 88 (A): 1.065 -0.180 0.942 1.086 0.230 0.318 RESID 89 (E): 1.827 0.112 1.213 1.463 0.982 -0.160 RESID 90 (L): -0.305 -0.044 -0.572 1.010 0.032 0.502 RESID 91 (S): -1.915 -0.190 -0.586 -0.283 0.965 -0.619 RESID 92 (A): -2.546 -0.243 1.839 1.084 0.683 -0.426 RESID 93 (R): 1.102 -0.164 -0.186 1.249 1.431 -0.241 RESID 94 (A): -0.855 -0.209 -0.659 0.689 0.889 0.114 RESID 95 (K): -2.254 -0.257 -1.597 1.655 1.037 -0.407 RESID 96 (Q): 0.278 -0.145 0.822 1.528 0.666 -0.066 RESID 97 (I): -0.198 ----- 1.411 4.086 2.663 0.591 RESID 98 (A): -0.936 -0.123 -1.863 1.374 1.480 -0.114 RESID 99 (M): -2.689 -0.566 -0.865 1.522 0.820 ----- RESID 100 (G): -4.574 ----- 0.262 0.449 ----- -0.510 RESID 101 (V): -0.344 -0.385 1.692 2.038 0.162 -1.070 RESID 102 (D): 2.278 -0.541 -0.452 2.989 0.173 -0.060 RESID 103 (G): 6.871 ----- 0.008 -0.427 ----- 0.066 RESID 104 (A): -1.744 -0.265 -1.025 0.646 0.123 -0.134 RESID 105 (N): 0.528 0.156 1.348 1.452 0.933 0.417 RESID 106 (E): -0.025 0.432 0.122 1.643 2.404 -0.520 RESID 107 (V): 1.199 ----- -0.486 1.066 2.037 0.392 RESID 108 (Y): 2.087 ----- -0.106 0.626 1.188 0.567 RESID 109 (N): -1.305 -0.561 0.228 1.218 -1.688 0.039 RESID 110 (E): 1.351 ----- 0.026 0.145 -1.631 -0.454 RESID 111 (I): -5.760 -1.393 1.210 5.217 -0.401 -1.280 RESID 112 (R): 6.298 ----- -1.721 -4.704 0.680 -0.265 RESID 113 (Q): 2.345 0.701 1.705 0.588 1.728 0.516 RESID 114 (G): 2.103 ----- -1.159 0.634 ----- 0.403 RESID 115 (Q): -4.065 -0.326 ----- 0.401 0.253 -0.381 RESID 116 (P): ----- ----- 0.756 2.198 1.198 ----- RESID 117 (I): -0.857 0.288 -0.802 1.054 1.253 -1.647 RESID 118 (G): 1.814 ----- 0.452 0.137 ----- 0.856 RESID 119 (L): -3.075 -0.044 1.992 0.770 1.277 -0.081 RESID 120 (G): 1.884 ----- 1.142 0.713 ----- 0.397 RESID 121 (E): 2.329 -0.072 0.325 2.324 1.650 -0.283 RESID 122 (A): -1.175 0.179 0.902 0.835 0.686 0.063 RESID 123 (S): 1.153 0.175 0.424 0.863 0.869 0.051 RESID 124 (N): 2.563 -0.071 -0.141 1.829 0.774 0.226 RESID 125 (D): 0.358 0.041 -0.037 1.144 0.056 -0.395 RESID 126 (T): -0.676 -0.076 0.748 -0.701 0.918 -0.512 RESID 127 (W): 1.266 0.090 0.618 2.155 -0.023 0.290 RESID 128 (I): 1.100 0.140 -0.231 1.727 0.366 0.209 RESID 129 (T): 2.170 -0.417 -0.722 0.922 0.673 0.214 RESID 130 (T): -1.022 -0.092 0.621 0.113 0.935 0.387 RESID 131 (K): 2.905 -0.014 0.477 0.538 1.192 0.537 RESID 132 (V): 4.835 -0.311 0.342 2.647 1.338 1.231 RESID 133 (R): -3.513 -0.097 0.509 1.296 0.934 0.349 RESID 134 (S): -2.159 0.099 -0.086 0.520 0.936 -0.477 RESID 135 (Q): 0.257 0.050 0.859 0.205 1.121 -0.021 RESID 136 (L): -0.997 ----- -1.003 1.156 0.262 0.491 RESID 137 (L): -0.015 0.195 -0.220 0.861 1.987 -0.669 RESID 138 (T): -5.708 0.222 -0.439 -2.284 1.334 -0.252 RESID 139 (S): -2.438 0.143 0.782 -0.751 2.207 -0.292 RESID 140 (D): 0.323 0.145 -0.182 0.459 0.293 0.319 RESID 141 (L): 3.380 -0.203 0.511 2.180 3.158 0.540 RESID 142 (V): -4.822 -0.045 0.423 1.945 0.208 -0.385 RESID 143 (K): 0.635 ----- -0.439 1.698 -0.113 -0.587 RESID 144 (S): -1.864 ----- -0.097 0.272 0.847 -0.403 RESID 145 (S): -0.162 -0.258 0.332 2.675 2.061 -0.107 RESID 146 (N): 0.723 0.142 -0.447 0.366 -0.159 0.474 RESID 147 (V): 0.533 0.201 0.529 2.002 1.200 0.031 RESID 148 (K): 0.884 0.070 -0.094 2.213 2.521 0.037 RESID 149 (V): -0.454 -0.210 0.434 1.669 2.566 -0.117 RESID 150 (T): -1.823 -0.308 -1.847 1.227 -0.063 -0.363 RESID 151 (T): -1.185 0.295 0.193 2.272 0.998 -1.525 RESID 152 (E): 1.832 ----- ----- 0.710 1.175 0.213 RESID 153 (N): ----- 0.131 1.749 -2.135 0.352 ----- RESID 154 (G): 0.181 ----- -1.706 1.697 ----- 1.284 RESID 155 (E): 0.839 ----- -0.991 1.008 -1.013 -0.324 RESID 156 (V): 4.955 -0.380 0.475 2.286 0.440 -0.402 RESID 157 (F): -2.554 ----- 1.690 2.383 -0.871 0.323 RESID 158 (L): -4.409 ----- -1.195 -0.287 0.559 -1.032 RESID 159 (M): -2.655 -0.503 -0.701 1.099 4.030 ----- RESID 160 (G): -2.929 ----- -0.468 0.857 ----- 0.229 RESID 161 (L): 2.425 0.853 0.527 1.213 1.670 -0.402 RESID 162 (V): -3.424 0.175 0.848 0.286 3.016 -0.374 RESID 163 (T): -0.867 -0.141 -0.069 0.736 1.484 -1.130 RESID 164 (E): -0.527 -0.374 0.167 0.732 1.664 -0.022 RESID 165 (R): -0.904 -0.048 0.672 1.797 1.747 -0.276 RESID 166 (E): 1.551 -0.277 -1.104 0.599 2.557 -0.566 RESID 167 (A): -2.758 -0.837 0.527 0.336 2.848 -0.477 RESID 168 (K): -1.825 0.035 0.017 0.744 0.850 -0.953 RESID 169 (A): -0.573 0.110 0.170 0.689 1.722 -0.363 RESID 170 (A): -2.623 -0.061 -0.709 0.872 0.617 0.671 RESID 171 (A): -2.795 -0.306 -0.337 1.018 1.018 -0.335 RESID 172 (D): -0.735 -0.135 0.993 0.489 1.168 -0.047 RESID 173 (I): 0.684 -0.219 1.009 3.014 2.880 -0.106 RESID 174 (A): -0.713 -0.231 -0.828 1.517 1.834 -0.055 RESID 175 (S): -5.202 ----- -0.884 1.336 0.240 0.485 RESID 176 (R): 0.109 -0.086 -0.544 0.661 1.454 -0.493 RESID 177 (V): 3.779 -0.237 0.773 1.585 0.521 -0.655 RESID 178 (S): 3.093 -0.473 -0.594 3.704 -0.523 0.536 RESID 179 (G): 3.991 ----- 0.094 0.202 ----- -0.011 RESID 180 (V): -1.621 ----- 1.636 2.614 0.651 0.210 RESID 181 (K): 0.486 -0.060 ----- 0.947 1.503 0.800 RESID 182 (R): -1.850 ----- -1.057 0.952 -0.690 -0.343 RESID 183 (V): -1.248 0.231 -0.163 1.336 0.577 0.021 RESID 184 (T): 2.731 ----- 0.784 1.836 0.863 0.259 RESID 185 (T): -1.130 -0.089 -0.817 -0.343 1.216 0.388 RESID 186 (A): -1.440 -0.107 0.488 0.775 0.065 0.084 RESID 187 (F): 0.908 -0.123 0.292 4.497 3.424 1.038 RESID 188 (T): 0.780 0.118 0.329 3.165 0.908 0.611 RESID 189 (F): -1.071 0.095 0.913 1.617 1.331 0.394 RESID 190 (I): -1.720 -0.097 -0.654 1.377 1.338 -0.704 RESID 191 (K): -1.674 0.314 0.102 -0.017 1.986 -0.367 RESID 192 (G): -4.221 ----- 0.452 1.837 ----- -0.119 RESID 193 (G): -0.635 ----- 0.115 2.009 ----- 0.851 RESID 194 (L): -2.442 0.014 1.171 0.276 1.082 0.378 RESID 195 (E): -6.990 -0.248 1.206 2.506 -0.246 0.255 DATA CS_STAT_INFO N RMS: 2.616 ppm Count: 171 Average Difference: 0.416 +/- 2.590 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 172 Average Difference: 0.065 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 0.894 ppm Count: 170 Average Difference: -0.188 +/- 0.877 ppm DATA CS_STAT_INFO CA RMS: 1.684 ppm Count: 175 Average Difference: -1.163 +/- 1.221 ppm DATA CS_STAT_INFO CB RMS: 1.459 ppm Count: 159 Average Difference: -1.009 +/- 1.058 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 169 Average Difference: 0.010 +/- 0.508 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 21 (A): N 127.789 127.789 130.026 -2.237 RESID 21 (A): HA 4.324 4.324 4.733 -0.409 RESID 21 (A): C 177.168 177.168 176.568 0.600 RESID 21 (A): CA 53.291 53.291 52.220 1.071 RESID 21 (A): CB 20.155 20.155 19.492 0.662 RESID 21 (A): H 8.335 8.335 8.482 -0.147 RESID 22 (A): N 123.346 123.346 125.346 -2.000 RESID 22 (A): HA 4.288 4.288 4.503 -0.215 RESID 22 (A): C 177.313 177.313 177.683 -0.370 RESID 22 (A): CA 53.111 53.111 51.484 1.627 RESID 22 (A): CB 20.474 20.474 19.385 1.089 RESID 22 (A): H 8.067 8.067 8.364 -0.297 RESID 23 (A): N 123.325 123.325 129.992 -6.667 RESID 23 (A): HA 4.290 4.290 4.469 -0.179 RESID 23 (A): C 177.255 177.255 176.410 0.845 RESID 23 (A): CA 53.157 53.157 51.553 1.604 RESID 23 (A): CB 20.565 20.565 18.078 2.487 RESID 23 (A): H 8.222 8.222 8.584 -0.362 RESID 24 (V): N 119.719 119.719 122.098 -2.379 RESID 24 (V): HA 3.979 3.979 4.398 -0.419 RESID 24 (V): C 175.486 175.486 175.762 -0.276 RESID 24 (V): CA 63.610 63.610 61.420 2.190 RESID 24 (V): CB 33.682 33.682 33.438 0.244 RESID 24 (V): H 8.024 8.024 7.685 0.339 RESID 25 (V): N 124.681 124.681 123.090 1.591 RESID 25 (V): HA 4.105 4.105 3.865 0.240 RESID 25 (V): C 176.474 176.474 175.842 0.632 RESID 25 (V): CA 62.955 62.955 63.113 -0.158 RESID 25 (V): CB 33.800 33.800 31.601 2.199 RESID 25 (V): H 8.163 8.163 8.688 -0.525 RESID 26 (G): N 114.084 114.084 112.008 2.076 RESID 26 (G): C 173.504 173.504 174.005 -0.501 RESID 26 (G): CA 45.708 45.708 44.653 1.055 RESID 26 (G): H 8.708 8.708 8.441 0.267 RESID 27 (T): N 112.911 112.911 116.970 -4.059 RESID 27 (T): HA 4.278 4.278 4.343 -0.065 RESID 27 (T): C 174.608 174.608 174.062 0.546 RESID 27 (T): CA 62.387 62.387 61.839 0.548 RESID 27 (T): CB 71.565 71.565 68.544 3.021 RESID 27 (T): H 8.144 8.144 7.892 0.252 RESID 28 (A): N 126.827 126.827 127.412 -0.585 RESID 28 (A): HA 4.361 4.361 4.632 -0.271 RESID 28 (A): C 177.378 177.378 176.197 1.181 RESID 28 (A): CA 53.301 53.301 51.779 1.522 RESID 28 (A): CB 20.067 20.067 20.361 -0.294 RESID 28 (A): H 8.565 8.565 8.469 0.096 RESID 29 (A): N 124.929 124.929 123.198 1.731 RESID 29 (A): HA 4.358 4.358 4.730 -0.372 RESID 29 (A): C 177.686 177.686 176.282 1.404 RESID 29 (A): CA 53.347 53.347 51.574 1.774 RESID 29 (A): CB 20.121 20.121 20.288 -0.167 RESID 29 (A): H 8.561 8.561 8.278 0.283 RESID 30 (V): N 119.449 119.449 117.530 1.919 RESID 30 (V): HA 4.031 4.031 4.423 -0.392 RESID 30 (V): C 176.732 176.732 175.872 0.860 RESID 30 (V): CA 63.739 63.739 61.910 1.829 RESID 30 (V): CB 33.525 33.525 32.924 0.601 RESID 30 (V): H 8.199 8.199 8.407 -0.208 RESID 31 (G): N 113.570 113.570 113.950 -0.380 RESID 31 (G): C 173.927 173.927 174.230 -0.303 RESID 31 (G): CA 45.737 45.737 44.651 1.086 RESID 31 (G): H 8.408 8.408 8.553 -0.145 RESID 32 (T): N 115.558 115.558 118.286 -2.728 RESID 32 (T): HA 4.390 4.390 4.148 0.242 RESID 32 (T): C 174.286 174.286 175.128 -0.842 RESID 32 (T): CA 62.866 62.866 62.618 0.248 RESID 32 (T): CB 71.394 71.394 69.389 2.005 RESID 32 (T): H 8.159 8.159 8.279 -0.120 RESID 33 (K): N 125.475 125.475 128.699 -3.224 RESID 33 (K): HA 4.385 4.385 4.343 0.042 RESID 33 (K): C 176.047 176.047 176.020 0.027 RESID 33 (K): CA 57.307 57.307 55.846 1.461 RESID 33 (K): CB 34.152 34.152 32.587 1.565 RESID 33 (K): H 8.566 8.566 8.684 -0.118 RESID 34 (A): N 125.792 125.792 128.097 -2.305 RESID 34 (A): HA 4.292 4.292 4.499 -0.207 RESID 34 (A): C 177.258 177.258 176.829 0.429 RESID 34 (A): CA 53.174 53.174 51.549 1.625 RESID 34 (A): CB 20.591 20.591 19.316 1.275 RESID 34 (A): H 8.192 8.192 8.604 -0.412 RESID 35 (A): N 123.435 123.435 127.977 -4.542 RESID 35 (A): HA 4.361 4.361 4.552 -0.191 RESID 35 (A): C 177.752 177.752 176.533 1.219 RESID 35 (A): CA 53.530 53.530 52.028 1.502 RESID 35 (A): CB 20.117 20.117 19.152 0.965 RESID 35 (A): H 8.331 8.331 8.357 -0.026 RESID 36 (T): N 113.087 113.087 118.034 -4.947 RESID 36 (T): HA 4.276 4.276 4.548 -0.272 RESID 36 (T): C 174.021 174.021 173.286 0.735 RESID 36 (T): CA 62.599 62.599 62.636 -0.037 RESID 36 (T): CB 70.801 70.801 70.353 0.448 RESID 36 (T): H 8.011 8.011 8.387 -0.376 RESID 37 (D): N 124.568 124.568 125.209 -0.641 RESID 37 (D): HA 4.897 4.897 4.922 -0.025 RESID 37 (D): CA 52.826 52.826 51.883 0.944 RESID 37 (D): CB 42.509 42.509 42.712 -0.203 RESID 37 (D): H 8.385 8.385 8.110 0.275 RESID 38 (P): HA 4.406 4.406 4.237 0.169 RESID 38 (P): C 177.563 177.563 178.287 -0.724 RESID 38 (P): CA 64.966 64.966 64.200 0.766 RESID 38 (P): CB 33.137 33.137 32.313 0.824 RESID 39 (R): N 118.650 118.650 115.393 3.257 RESID 39 (R): HA 4.253 4.253 4.049 0.204 RESID 39 (R): C 177.031 177.031 176.029 1.002 RESID 39 (R): CA 57.624 57.624 56.493 1.131 RESID 39 (R): CB 31.158 31.158 29.292 1.866 RESID 39 (R): H 8.447 8.447 8.379 0.068 RESID 40 (S): N 115.525 115.525 113.580 1.945 RESID 40 (S): HA 4.449 4.449 4.436 0.013 RESID 40 (S): C 174.646 174.646 175.614 -0.968 RESID 40 (S): CA 59.384 59.384 59.617 -0.234 RESID 40 (S): CB 64.705 64.705 64.431 0.274 RESID 40 (S): H 8.069 8.069 8.308 -0.239 RESID 41 (V): N 121.035 121.035 119.450 1.585 RESID 41 (V): HA 4.135 4.135 3.724 0.411 RESID 41 (V): C 176.664 176.664 176.371 0.293 RESID 41 (V): CA 63.497 63.497 64.236 -0.739 RESID 41 (V): CB 33.529 33.529 30.878 2.651 RESID 41 (V): H 7.945 7.945 8.233 -0.288 RESID 42 (G): N 111.918 111.918 107.259 4.659 RESID 42 (G): C 174.263 174.263 172.328 1.935 RESID 42 (G): CA 46.257 46.257 44.599 1.658 RESID 42 (G): H 8.417 8.417 7.816 0.601 RESID 43 (T): N 114.612 114.612 115.545 -0.933 RESID 43 (T): HA 4.276 4.276 4.263 0.013 RESID 43 (T): C 174.296 174.296 174.507 -0.211 RESID 43 (T): CA 62.747 62.747 62.002 0.745 RESID 43 (T): CB 70.787 70.787 69.215 1.572 RESID 43 (T): H 8.022 8.022 8.192 -0.170 RESID 44 (Q): N 123.904 123.904 127.350 -3.446 RESID 44 (Q): HA 4.363 4.363 4.546 -0.183 RESID 44 (Q): C 175.572 175.572 174.752 0.820 RESID 44 (Q): CA 56.331 56.331 54.724 1.607 RESID 44 (Q): CB 30.324 30.324 28.603 1.721 RESID 44 (Q): H 8.449 8.449 8.771 -0.322 RESID 45 (V): N 123.584 123.584 120.405 3.179 RESID 45 (V): HA 4.157 4.157 4.332 -0.175 RESID 45 (V): C 175.015 175.015 175.273 -0.258 RESID 45 (V): CA 62.374 62.374 60.983 1.391 RESID 45 (V): CB 34.335 34.335 33.100 1.235 RESID 45 (V): H 8.436 8.436 7.954 0.482 RESID 46 (D): N 125.417 125.417 124.518 0.899 RESID 46 (D): HA 4.472 4.472 4.620 -0.148 RESID 46 (D): C 175.617 175.617 175.725 -0.108 RESID 46 (D): CA 55.283 55.283 54.233 1.050 RESID 46 (D): CB 42.855 42.855 44.076 -1.221 RESID 46 (D): H 8.319 8.319 8.158 0.161 RESID 47 (D): N 122.000 122.000 126.834 -4.834 RESID 47 (D): HA 4.237 4.237 4.429 -0.192 RESID 47 (D): C 177.746 177.746 177.923 -0.177 RESID 47 (D): CA 58.855 58.855 57.197 1.658 RESID 47 (D): CB 41.971 41.971 40.946 1.025 RESID 47 (D): H 8.461 8.461 8.847 -0.386 RESID 48 (G): N 106.617 106.617 107.614 -0.997 RESID 48 (G): C 176.805 176.805 176.048 0.757 RESID 48 (G): CA 48.034 48.034 47.237 0.797 RESID 48 (G): H 8.474 8.474 8.170 0.304 RESID 49 (T): N 119.992 119.992 120.178 -0.186 RESID 49 (T): HA 3.901 3.901 4.019 -0.118 RESID 49 (T): C 176.215 176.215 176.591 -0.376 RESID 49 (T): CA 67.179 67.179 67.536 -0.357 RESID 49 (T): CB 68.770 68.770 68.805 -0.035 RESID 49 (T): H 7.923 7.923 8.539 -0.616 RESID 50 (L): N 123.588 123.588 121.788 1.800 RESID 50 (L): HA 3.935 3.935 4.012 -0.077 RESID 50 (L): C 178.218 178.218 178.446 -0.228 RESID 50 (L): CA 59.300 59.300 58.724 0.576 RESID 50 (L): CB 41.767 41.767 41.407 0.360 RESID 50 (L): H 8.344 8.344 8.712 -0.368 RESID 51 (E): N 117.872 117.872 120.193 -2.321 RESID 51 (E): HA 3.559 3.559 4.004 -0.445 RESID 51 (E): C 178.893 178.893 179.279 -0.386 RESID 51 (E): CA 61.399 61.399 59.838 1.561 RESID 51 (E): CB 29.881 29.881 29.694 0.187 RESID 51 (E): H 8.308 8.308 7.937 0.371 RESID 52 (V): N 119.174 119.174 119.606 -0.432 RESID 52 (V): HA 3.750 3.750 3.686 0.064 RESID 52 (V): C 179.479 179.479 178.024 1.455 RESID 52 (V): CA 67.576 67.576 66.359 1.217 RESID 52 (V): CB 32.675 32.675 31.145 1.530 RESID 52 (V): H 7.759 7.759 8.498 -0.739 RESID 53 (R): N 121.213 121.213 120.823 0.390 RESID 53 (R): HA 4.084 4.084 3.991 0.093 RESID 53 (R): C 180.414 180.414 178.701 1.713 RESID 53 (R): CA 60.850 60.850 59.873 0.977 RESID 53 (R): CB 32.440 32.440 30.186 2.254 RESID 53 (R): H 8.619 8.619 8.270 0.349 RESID 54 (V): N 120.336 120.336 118.956 1.380 RESID 54 (V): HA 3.720 3.720 3.706 0.014 RESID 54 (V): C 177.448 177.448 177.218 0.230 RESID 54 (V): CA 67.747 67.747 65.655 2.092 RESID 54 (V): CB 32.504 32.504 32.066 0.438 RESID 54 (V): H 8.789 8.789 8.427 0.362 RESID 55 (N): N 118.616 118.616 118.637 -0.021 RESID 55 (N): HA 4.343 4.343 4.421 -0.078 RESID 55 (N): C 178.677 178.677 177.651 1.026 RESID 55 (N): CA 58.322 58.322 56.740 1.582 RESID 55 (N): CB 39.679 39.679 38.300 1.379 RESID 55 (N): H 8.691 8.691 8.557 0.134 RESID 56 (S): N 115.419 115.419 116.548 -1.129 RESID 56 (S): HA 4.159 4.159 4.196 -0.037 RESID 56 (S): C 176.564 176.564 176.433 0.131 RESID 56 (S): CA 62.591 62.591 62.024 0.567 RESID 56 (S): CB 63.682 63.682 62.954 0.728 RESID 56 (S): H 8.744 8.744 8.531 0.213 RESID 57 (A): N 124.318 124.318 124.469 -0.151 RESID 57 (A): HA 4.107 4.107 4.133 -0.026 RESID 57 (A): C 180.741 180.741 179.887 0.854 RESID 57 (A): CA 56.307 56.307 54.889 1.417 RESID 57 (A): CB 19.296 19.296 18.174 1.122 RESID 57 (A): H 7.638 7.638 7.846 -0.208 RESID 58 (L): N 118.543 118.543 118.471 0.072 RESID 58 (L): HA 3.974 3.974 3.955 0.019 RESID 58 (L): C 178.656 178.656 178.735 -0.079 RESID 58 (L): CA 59.108 59.108 57.458 1.650 RESID 58 (L): CB 42.838 42.838 41.837 1.001 RESID 58 (L): H 8.392 8.392 8.248 0.144 RESID 59 (S): N 110.851 110.851 111.919 -1.068 RESID 59 (S): HA 4.122 4.122 4.232 -0.110 RESID 59 (S): C 174.223 174.223 175.506 -1.283 RESID 59 (S): CA 61.658 61.658 60.872 0.786 RESID 59 (S): CB 64.420 64.420 63.039 1.381 RESID 59 (S): H 7.832 7.832 8.049 -0.217 RESID 60 (K): N 118.073 118.073 120.728 -2.655 RESID 60 (K): HA 4.157 4.157 4.208 -0.051 RESID 60 (K): C 176.340 176.340 176.781 -0.441 RESID 60 (K): CA 57.565 57.565 58.037 -0.472 RESID 60 (K): CB 33.415 33.415 32.786 0.629 RESID 60 (K): H 7.073 7.073 7.664 -0.591 RESID 61 (D): N 121.471 121.471 122.528 -1.057 RESID 61 (D): HA 4.697 4.697 4.880 -0.183 RESID 61 (D): C 174.671 174.671 175.703 -1.032 RESID 61 (D): CA 54.534 54.534 53.658 0.876 RESID 61 (D): CB 43.767 43.767 40.083 3.684 RESID 61 (D): H 7.517 7.517 7.641 -0.124 RESID 62 (E): N 125.751 125.751 125.225 0.526 RESID 62 (E): HA 3.910 3.910 3.834 0.076 RESID 62 (E): C 178.138 178.138 177.572 0.566 RESID 62 (E): CA 60.448 60.448 60.345 0.103 RESID 62 (E): CB 30.782 30.782 29.954 0.828 RESID 62 (E): H 8.682 8.682 8.036 0.646 RESID 63 (Q): N 117.838 117.838 117.015 0.823 RESID 63 (Q): HA 4.121 4.121 4.081 0.040 RESID 63 (Q): C 178.380 178.380 178.132 0.248 RESID 63 (Q): CA 60.271 60.271 58.290 1.981 RESID 63 (Q): CB 29.815 29.815 27.527 2.288 RESID 63 (Q): H 8.064 8.064 8.624 -0.560 RESID 64 (I): N 121.112 121.112 121.535 -0.423 RESID 64 (I): HA 3.428 3.428 3.761 -0.333 RESID 64 (I): C 177.601 177.601 177.418 0.183 RESID 64 (I): CA 67.211 67.211 65.115 2.096 RESID 64 (I): CB 38.348 38.348 38.147 0.201 RESID 64 (I): H 8.421 8.421 7.595 0.826 RESID 65 (K): N 116.289 116.289 117.544 -1.255 RESID 65 (K): HA 4.088 4.088 4.484 -0.396 RESID 65 (K): C 178.269 178.269 177.459 0.810 RESID 65 (K): CA 59.040 59.040 57.949 1.091 RESID 65 (K): CB 33.345 33.345 32.191 1.154 RESID 65 (K): H 8.016 8.016 7.662 0.353 RESID 66 (K): N 115.520 115.520 120.830 -5.310 RESID 66 (K): HA 4.324 4.324 4.234 0.090 RESID 66 (K): C 178.543 178.543 177.912 0.631 RESID 66 (K): CA 59.184 59.184 58.662 0.522 RESID 66 (K): CB 35.252 35.252 33.282 1.970 RESID 66 (K): H 7.764 7.764 8.142 -0.378 RESID 67 (E): N 115.048 115.048 116.163 -1.115 RESID 67 (E): HA 4.459 4.459 4.420 0.039 RESID 67 (E): C 175.334 175.334 175.726 -0.392 RESID 67 (E): CA 58.002 58.002 56.467 1.536 RESID 67 (E): CB 33.301 33.301 31.505 1.796 RESID 67 (E): H 8.331 8.331 7.811 0.520 RESID 68 (A): N 119.016 119.016 122.145 -3.129 RESID 68 (A): HA 5.003 5.003 4.553 0.450 RESID 68 (A): C 174.999 174.999 175.196 -0.197 RESID 68 (A): CA 50.847 50.847 50.894 -0.047 RESID 68 (A): CB 23.074 23.074 22.017 1.058 RESID 68 (A): H 7.870 7.870 7.780 0.090 RESID 69 (R): N 122.196 122.196 120.864 1.332 RESID 69 (R): HA 4.382 4.382 4.895 -0.513 RESID 69 (R): C 173.247 173.247 174.074 -0.827 RESID 69 (R): CA 56.591 56.591 54.998 1.593 RESID 69 (R): CB 33.540 33.540 32.425 1.115 RESID 69 (R): H 8.562 8.562 8.891 -0.329 RESID 70 (I): N 125.388 125.388 124.534 0.854 RESID 70 (I): HA 4.855 4.855 4.864 -0.009 RESID 70 (I): C 174.775 174.775 174.967 -0.192 RESID 70 (I): CA 60.378 60.378 59.796 0.582 RESID 70 (I): CB 41.422 41.422 40.705 0.717 RESID 70 (I): H 8.211 8.211 8.489 -0.278 RESID 71 (N): N 126.356 126.356 124.202 2.154 RESID 71 (N): HA 5.169 5.169 5.123 0.046 RESID 71 (N): C 172.962 172.962 173.743 -0.781 RESID 71 (N): CA 52.569 52.569 51.770 0.799 RESID 71 (N): CB 42.743 42.743 41.603 1.140 RESID 71 (N): H 9.211 9.211 9.260 -0.049 RESID 72 (V): N 119.007 119.007 119.774 -0.767 RESID 72 (V): HA 4.887 4.887 4.518 0.369 RESID 72 (V): C 175.226 175.226 175.082 0.144 RESID 72 (V): CA 61.602 61.602 61.331 0.271 RESID 72 (V): CB 36.098 36.098 33.382 2.716 RESID 72 (V): H 8.300 8.300 8.401 -0.101 RESID 73 (T): N 123.404 123.404 122.314 1.090 RESID 73 (T): HA 4.684 4.684 4.673 0.011 RESID 73 (T): C 171.621 171.621 172.915 -1.294 RESID 73 (T): CA 62.043 62.043 61.176 0.867 RESID 73 (T): CB 72.668 72.668 70.640 2.028 RESID 73 (T): H 8.601 8.601 8.371 0.230 RESID 74 (A): N 129.797 129.797 129.732 0.065 RESID 74 (A): HA 5.725 5.725 5.078 0.647 RESID 74 (A): C 176.399 176.399 175.515 0.884 RESID 74 (A): CA 50.702 50.702 50.636 0.066 RESID 74 (A): CB 24.470 24.470 22.016 2.454 RESID 74 (A): H 10.017 10.017 8.738 1.279 RESID 75 (Y): N 119.098 119.098 120.976 -1.878 RESID 75 (Y): HA 4.612 4.612 4.983 -0.371 RESID 75 (Y): C 174.901 174.901 174.744 0.157 RESID 75 (Y): CA 59.532 59.532 57.060 2.472 RESID 75 (Y): CB 41.521 41.521 41.596 -0.075 RESID 75 (Y): H 8.929 8.929 8.511 0.418 RESID 76 (Q): N 130.882 130.882 125.041 5.841 RESID 76 (Q): HA 3.727 3.727 3.911 -0.184 RESID 76 (Q): C 176.768 176.768 175.922 0.846 RESID 76 (Q): CA 57.026 57.026 57.127 -0.101 RESID 76 (Q): CB 27.602 27.602 27.114 0.488 RESID 76 (Q): H 10.082 10.082 9.497 0.585 RESID 77 (G): N 106.396 106.396 104.906 1.490 RESID 77 (G): C 173.173 173.173 173.443 -0.270 RESID 77 (G): CA 46.664 46.664 45.321 1.343 RESID 77 (G): H 9.218 9.218 9.013 0.205 RESID 78 (K): N 121.088 121.088 120.125 0.963 RESID 78 (K): HA 4.891 4.891 4.657 0.234 RESID 78 (K): C 175.585 175.585 175.005 0.580 RESID 78 (K): CA 56.458 56.458 54.466 1.992 RESID 78 (K): CB 33.459 33.459 33.828 -0.369 RESID 78 (K): H 7.964 7.964 7.440 0.524 RESID 79 (V): N 122.912 122.912 120.769 2.143 RESID 79 (V): HA 4.309 4.309 4.768 -0.459 RESID 79 (V): C 172.662 172.662 174.528 -1.866 RESID 79 (V): CA 62.667 62.667 60.470 2.197 RESID 79 (V): CB 35.267 35.267 33.114 2.153 RESID 79 (V): H 8.898 8.898 8.496 0.402 RESID 80 (L): N 131.036 131.036 127.964 3.072 RESID 80 (L): HA 4.937 4.937 5.330 -0.393 RESID 80 (L): C 174.406 174.406 174.470 -0.064 RESID 80 (L): CA 54.962 54.962 53.645 1.317 RESID 80 (L): CB 45.283 45.283 45.846 -0.563 RESID 80 (L): H 9.508 9.508 9.243 0.265 RESID 81 (L): N 124.583 124.583 126.815 -2.232 RESID 81 (L): HA 4.888 4.888 5.366 -0.478 RESID 81 (L): C 174.480 174.480 175.605 -1.125 RESID 81 (L): CA 53.850 53.850 52.432 1.418 RESID 81 (L): CB 44.127 44.127 43.834 0.293 RESID 81 (L): H 8.364 8.364 9.281 -0.917 RESID 82 (V): N 113.407 113.407 116.395 -2.988 RESID 82 (V): HA 4.131 4.131 5.618 -1.487 RESID 82 (V): C 173.952 173.952 175.739 -1.787 RESID 82 (V): CA 58.973 58.973 58.713 0.260 RESID 82 (V): CB 35.546 35.546 35.427 0.119 RESID 82 (V): H 8.180 8.180 8.571 -0.391 RESID 83 (G): N 107.677 107.677 107.556 0.121 RESID 83 (G): C 174.886 174.886 171.941 2.945 RESID 83 (G): CA 44.504 44.504 45.773 -1.269 RESID 83 (G): H 9.662 9.662 7.858 1.804 RESID 84 (Q): N 123.584 123.584 117.239 6.345 RESID 84 (Q): C 174.350 174.350 173.581 0.769 RESID 84 (Q): CA 56.850 56.850 54.093 2.757 RESID 84 (Q): CB 33.853 33.853 33.168 0.685 RESID 84 (Q): H 9.057 9.057 8.984 0.073 RESID 85 (S): N 114.430 114.430 115.642 -1.212 RESID 85 (S): CA 62.782 62.782 55.761 7.021 RESID 85 (S): CB 67.222 67.222 64.844 2.378 RESID 85 (S): H 8.366 8.366 8.542 -0.176 RESID 86 (P): HA 4.354 4.354 4.429 -0.075 RESID 86 (P): C 175.810 175.810 176.274 -0.464 RESID 86 (P): CA 65.003 65.003 64.476 0.527 RESID 86 (P): CB 33.354 33.354 32.214 1.140 RESID 87 (N): N 112.562 112.562 116.731 -4.169 RESID 87 (N): HA 4.898 4.898 4.840 0.058 RESID 87 (N): C 175.699 175.699 175.557 0.142 RESID 87 (N): CA 53.244 53.244 52.183 1.061 RESID 87 (N): CB 42.290 42.290 40.653 1.637 RESID 87 (N): H 7.400 7.400 8.025 -0.625 RESID 88 (A): N 127.024 127.024 127.232 -0.208 RESID 88 (A): HA 4.042 4.042 4.163 -0.121 RESID 88 (A): C 179.540 179.540 178.744 0.796 RESID 88 (A): CA 55.607 55.607 54.598 1.009 RESID 88 (A): CB 19.528 19.528 19.127 0.401 RESID 88 (A): H 9.111 9.111 8.789 0.322 RESID 89 (E): N 120.709 120.709 118.930 1.779 RESID 89 (E): HA 4.060 4.060 4.010 0.050 RESID 89 (E): C 179.667 179.667 178.690 0.977 RESID 89 (E): CA 60.707 60.707 59.069 1.638 RESID 89 (E): CB 29.721 29.721 28.950 0.771 RESID 89 (E): H 8.527 8.527 8.503 0.024 RESID 90 (L): N 119.223 119.223 120.222 -0.999 RESID 90 (L): HA 3.940 3.940 4.009 -0.069 RESID 90 (L): C 178.643 178.643 179.191 -0.548 RESID 90 (L): CA 58.650 58.650 57.538 1.112 RESID 90 (L): CB 41.765 41.765 41.990 -0.225 RESID 90 (L): H 7.949 7.949 7.552 0.397 RESID 91 (S): N 112.668 112.668 115.019 -2.351 RESID 91 (S): HA 3.942 3.942 4.119 -0.177 RESID 91 (S): C 175.678 175.678 176.488 -0.810 RESID 91 (S): CA 61.372 61.372 61.723 -0.351 RESID 91 (S): CB 63.564 63.564 62.840 0.724 RESID 91 (S): H 6.922 6.922 7.435 -0.513 RESID 92 (A): N 122.203 122.203 124.693 -2.490 RESID 92 (A): HA 3.862 3.862 4.059 -0.197 RESID 92 (A): C 180.831 180.831 179.085 1.746 RESID 92 (A): CA 56.045 56.045 55.219 0.826 RESID 92 (A): CB 18.894 18.894 18.128 0.766 RESID 92 (A): H 7.787 7.787 8.723 -0.936 RESID 93 (R): N 120.613 120.613 120.276 0.337 RESID 93 (R): HA 4.026 4.026 4.268 -0.242 RESID 93 (R): C 177.924 177.924 178.173 -0.249 RESID 93 (R): CA 60.429 60.429 58.919 1.510 RESID 93 (R): CB 31.583 31.583 30.271 1.312 RESID 93 (R): H 8.112 8.112 8.112 -0.000 RESID 94 (A): N 121.200 121.200 122.123 -0.923 RESID 94 (A): HA 3.754 3.754 3.986 -0.232 RESID 94 (A): C 178.440 178.440 179.125 -0.685 RESID 94 (A): CA 56.029 56.029 55.163 0.866 RESID 94 (A): CB 19.176 19.176 18.235 0.941 RESID 94 (A): H 8.101 8.101 8.053 0.048 RESID 95 (K): N 116.685 116.685 119.084 -2.399 RESID 95 (K): HA 3.641 3.641 3.895 -0.254 RESID 95 (K): C 177.153 177.153 178.629 -1.476 RESID 95 (K): CA 61.094 61.094 59.660 1.434 RESID 95 (K): CB 33.135 33.135 32.412 0.723 RESID 95 (K): H 7.599 7.599 8.007 -0.408 RESID 96 (Q): N 118.337 118.337 118.228 0.109 RESID 96 (Q): HA 3.946 3.946 4.042 -0.096 RESID 96 (Q): C 179.334 179.334 178.947 0.387 RESID 96 (Q): CA 59.940 59.940 58.416 1.524 RESID 96 (Q): CB 29.294 29.294 28.423 0.871 RESID 96 (Q): H 7.754 7.754 8.007 -0.253 RESID 97 (I): N 120.633 120.633 119.993 0.640 RESID 97 (I): C 179.622 179.622 176.522 3.100 RESID 97 (I): CA 66.266 66.266 61.912 4.354 RESID 97 (I): CB 39.275 39.275 37.599 1.676 RESID 97 (I): H 8.566 8.566 7.845 0.721 RESID 98 (A): N 122.084 122.084 121.728 0.356 RESID 98 (A): HA 3.883 3.883 4.001 -0.118 RESID 98 (A): C 177.663 177.663 179.509 -1.846 RESID 98 (A): CA 56.537 56.537 55.082 1.455 RESID 98 (A): CB 20.412 20.412 19.086 1.326 RESID 98 (A): H 8.268 8.268 7.739 0.529 RESID 99 (M): N 112.053 112.053 114.200 -2.147 RESID 99 (M): HA 3.886 3.886 4.586 -0.700 RESID 99 (M): C 177.095 177.095 177.837 -0.742 RESID 99 (M): CA 58.750 58.750 56.882 1.869 RESID 99 (M): CB 34.591 34.591 33.935 0.655 RESID 100 (G): N 104.372 104.372 108.928 -4.556 RESID 100 (G): C 174.134 174.134 173.871 0.263 RESID 100 (G): CA 45.739 45.739 45.023 0.716 RESID 100 (G): H 7.509 7.509 7.840 -0.331 RESID 101 (V): N 122.787 122.787 123.116 -0.329 RESID 101 (V): HA 3.795 3.795 4.233 -0.438 RESID 101 (V): C 175.927 175.927 174.285 1.642 RESID 101 (V): CA 63.507 63.507 62.040 1.467 RESID 101 (V): CB 32.522 32.522 32.524 -0.002 RESID 101 (V): H 7.289 7.289 8.184 -0.895 RESID 102 (D): N 129.235 129.235 126.858 2.377 RESID 102 (D): HA 4.265 4.265 4.731 -0.466 RESID 102 (D): C 175.482 175.482 176.205 -0.723 RESID 102 (D): CA 57.152 57.152 54.177 2.975 RESID 102 (D): CB 41.565 41.565 41.191 0.374 RESID 102 (D): H 8.546 8.546 8.438 0.108 RESID 103 (G): N 113.812 113.812 107.271 6.541 RESID 103 (G): C 173.605 173.605 173.571 0.034 RESID 103 (G): CA 45.623 45.623 45.556 0.067 RESID 103 (G): H 8.500 8.500 8.197 0.302 RESID 104 (A): N 122.115 122.115 123.571 -1.456 RESID 104 (A): HA 4.270 4.270 4.386 -0.116 RESID 104 (A): C 175.845 175.845 177.484 -1.639 RESID 104 (A): CA 52.204 52.204 52.090 0.114 RESID 104 (A): CB 19.199 19.199 18.753 0.446 RESID 104 (A): H 7.714 7.714 7.805 -0.091 RESID 105 (N): N 123.360 123.360 123.458 -0.098 RESID 105 (N): HA 4.791 4.791 4.611 0.180 RESID 105 (N): C 176.087 176.087 174.916 1.171 RESID 105 (N): CA 55.426 55.426 55.029 0.397 RESID 105 (N): CB 40.684 40.684 39.680 1.004 RESID 105 (N): H 9.144 9.144 8.561 0.583 RESID 106 (E): N 118.819 118.819 116.918 1.901 RESID 106 (E): HA 4.877 4.877 4.459 0.418 RESID 106 (E): C 174.076 174.076 174.429 -0.353 RESID 106 (E): CA 56.775 56.775 54.987 1.788 RESID 106 (E): CB 34.853 34.853 33.386 1.466 RESID 106 (E): H 7.725 7.725 8.135 -0.410 RESID 107 (V): N 122.777 122.777 118.430 4.347 RESID 107 (V): C 174.360 174.360 174.538 -0.178 RESID 107 (V): CA 61.740 61.740 60.973 0.767 RESID 107 (V): CB 35.769 35.769 32.711 3.058 RESID 107 (V): H 8.681 8.681 8.037 0.644 RESID 108 (Y): N 128.545 128.545 127.101 1.444 RESID 108 (Y): C 174.442 174.442 174.166 0.276 RESID 108 (Y): CA 57.327 57.327 56.918 0.409 RESID 108 (Y): CB 40.611 40.611 41.267 -0.657 RESID 108 (Y): H 9.594 9.594 8.571 1.023 RESID 109 (N): N 121.787 121.787 122.609 -0.822 RESID 109 (N): HA 4.892 4.892 5.264 -0.372 RESID 109 (N): C 174.608 174.608 174.234 0.374 RESID 109 (N): CA 52.984 52.984 52.198 0.786 RESID 109 (N): CB 39.208 39.208 40.822 -1.613 RESID 109 (N): H 8.899 8.899 8.805 0.094 RESID 110 (E): N 126.212 126.212 125.181 1.031 RESID 110 (E): C 174.859 174.859 174.569 0.290 RESID 110 (E): CA 54.985 54.985 55.244 -0.259 RESID 110 (E): CB 30.059 30.059 31.666 -1.607 RESID 110 (E): H 8.586 8.586 9.166 -0.580 RESID 111 (I): N 120.638 120.638 126.231 -5.593 RESID 111 (I): HA 3.385 3.385 4.658 -1.273 RESID 111 (I): C 177.395 177.395 175.923 1.472 RESID 111 (I): CA 64.041 64.041 58.701 5.340 RESID 111 (I): CB 38.786 38.786 39.048 -0.262 RESID 111 (I): H 7.510 7.510 8.685 -1.175 RESID 112 (R): N 128.288 128.288 122.587 5.701 RESID 112 (R): C 175.255 175.255 175.984 -0.729 RESID 112 (R): CA 53.742 53.742 57.521 -3.779 RESID 112 (R): CB 31.351 31.351 30.598 0.753 RESID 112 (R): H 8.382 8.382 8.587 -0.205 RESID 113 (Q): N 121.245 121.245 118.651 2.594 RESID 113 (Q): HA 4.960 4.960 4.446 0.514 RESID 113 (Q): C 176.722 176.722 174.312 2.410 RESID 113 (Q): CA 56.227 56.227 55.097 1.130 RESID 113 (Q): CB 29.898 29.898 30.207 -0.309 RESID 113 (Q): H 8.565 8.565 7.663 0.902 RESID 114 (G): N 115.185 115.185 111.877 3.308 RESID 114 (G): C 171.061 171.061 172.829 -1.768 RESID 114 (G): CA 45.317 45.317 45.055 0.262 RESID 114 (G): H 8.151 8.151 7.991 0.160 RESID 115 (Q): N 115.852 115.852 119.096 -3.244 RESID 115 (Q): HA 4.484 4.484 4.655 -0.171 RESID 115 (Q): CA 54.033 54.033 53.731 0.302 RESID 115 (Q): CB 29.558 29.558 28.747 0.811 RESID 115 (Q): H 7.903 7.903 8.263 -0.360 RESID 116 (P): C 177.337 177.337 176.898 0.439 RESID 116 (P): CA 64.336 64.336 62.845 1.491 RESID 116 (P): CB 33.714 33.714 32.404 1.310 RESID 117 (I): N 118.035 118.035 121.293 -3.258 RESID 117 (I): HA 4.245 4.245 3.934 0.311 RESID 117 (I): C 175.481 175.481 176.374 -0.893 RESID 117 (I): CA 62.714 62.714 62.416 0.298 RESID 117 (I): CB 39.312 39.312 38.088 1.224 RESID 117 (I): H 7.235 7.235 8.308 -1.073 RESID 118 (G): N 106.683 106.683 104.528 2.155 RESID 118 (G): C 174.367 174.367 174.344 0.023 RESID 118 (G): CA 44.869 44.869 44.533 0.336 RESID 118 (G): H 8.117 8.117 7.573 0.544 RESID 119 (L): N 118.761 118.761 120.640 -1.879 RESID 119 (L): HA 4.072 4.072 4.152 -0.080 RESID 119 (L): C 180.666 180.666 178.982 1.684 RESID 119 (L): CA 58.816 58.816 58.006 0.810 RESID 119 (L): CB 43.027 43.027 41.460 1.567 RESID 119 (L): H 8.388 8.388 8.418 -0.030 RESID 120 (G): N 109.088 109.088 106.267 2.821 RESID 120 (G): C 177.039 177.039 175.935 1.104 RESID 120 (G): CA 47.986 47.986 46.730 1.256 RESID 120 (G): H 8.921 8.921 8.484 0.437 RESID 121 (E): N 123.826 123.826 122.391 1.435 RESID 121 (E): HA 4.127 4.127 4.106 0.021 RESID 121 (E): C 178.795 178.795 178.876 -0.081 RESID 121 (E): CA 60.744 60.744 58.918 1.826 RESID 121 (E): CB 30.620 30.620 28.696 1.924 RESID 121 (E): H 8.173 8.173 8.688 -0.515 RESID 122 (A): N 122.626 122.626 123.955 -1.329 RESID 122 (A): HA 4.205 4.205 4.051 0.154 RESID 122 (A): C 180.721 180.721 179.577 1.144 RESID 122 (A): CA 56.059 56.059 55.304 0.755 RESID 122 (A): CB 19.080 19.080 18.423 0.657 RESID 122 (A): H 8.443 8.443 7.993 0.450 RESID 123 (S): N 114.755 114.755 114.048 0.707 RESID 123 (S): HA 4.381 4.381 4.237 0.144 RESID 123 (S): C 177.353 177.353 177.034 0.319 RESID 123 (S): CA 62.656 62.656 61.910 0.746 RESID 123 (S): CB 63.438 63.438 62.882 0.556 RESID 123 (S): H 8.349 8.349 7.793 0.556 RESID 124 (N): N 122.791 122.791 120.972 1.819 RESID 124 (N): HA 4.669 4.669 4.899 -0.230 RESID 124 (N): C 176.973 176.973 177.114 -0.141 RESID 124 (N): CA 57.570 57.570 56.636 0.934 RESID 124 (N): CB 39.520 39.520 38.741 0.779 RESID 124 (N): H 7.759 7.759 8.209 -0.450 RESID 125 (D): N 121.109 121.109 120.589 0.520 RESID 125 (D): HA 4.448 4.448 4.393 0.055 RESID 125 (D): C 178.314 178.314 178.410 -0.096 RESID 125 (D): CA 58.905 58.905 57.770 1.135 RESID 125 (D): CB 40.895 40.895 40.858 0.036 RESID 125 (D): H 8.176 8.176 8.638 -0.462 RESID 126 (T): N 115.915 115.915 116.025 -0.110 RESID 126 (T): HA 3.987 3.987 4.185 -0.198 RESID 126 (T): C 176.741 176.741 176.337 0.404 RESID 126 (T): CA 67.650 67.650 67.418 0.232 RESID 126 (T): CB 69.683 69.683 68.784 0.899 RESID 126 (T): H 7.896 7.896 7.798 0.098 RESID 127 (W): N 124.991 124.991 124.420 0.571 RESID 127 (W): HA 4.431 4.431 4.370 0.061 RESID 127 (W): C 178.246 178.246 177.604 0.642 RESID 127 (W): CA 61.962 61.962 60.795 1.167 RESID 127 (W): CB 29.875 29.875 29.248 0.627 RESID 127 (W): H 7.885 7.885 7.762 0.123 RESID 128 (I): N 121.564 121.564 120.247 1.317 RESID 128 (I): HA 3.294 3.294 2.882 0.412 RESID 128 (I): C 177.992 177.992 178.134 -0.142 RESID 128 (I): CA 67.452 67.452 65.981 1.471 RESID 128 (I): CB 38.461 38.461 37.783 0.678 RESID 128 (I): H 8.767 8.767 8.762 0.005 RESID 129 (T): N 118.077 118.077 116.200 1.877 RESID 129 (T): HA 3.450 3.450 3.876 -0.426 RESID 129 (T): C 175.846 175.846 176.685 -0.839 RESID 129 (T): CA 68.366 68.366 67.686 0.680 RESID 129 (T): CB 69.176 69.176 68.569 0.607 RESID 129 (T): H 8.748 8.748 8.274 0.474 RESID 130 (T): N 116.905 116.905 117.647 -0.742 RESID 130 (T): HA 3.783 3.783 3.952 -0.169 RESID 130 (T): C 176.583 176.583 176.092 0.491 RESID 130 (T): CA 67.805 67.805 67.515 0.290 RESID 130 (T): CB 69.648 69.648 68.864 0.784 RESID 130 (T): H 8.059 8.059 8.092 -0.033 RESID 131 (K): N 124.221 124.221 121.957 2.264 RESID 131 (K): HA 3.904 3.904 4.051 -0.147 RESID 131 (K): C 179.483 179.483 178.833 0.650 RESID 131 (K): CA 59.847 59.847 59.627 0.220 RESID 131 (K): CB 32.891 32.891 32.036 0.855 RESID 131 (K): H 8.146 8.146 8.043 0.103 RESID 132 (V): N 120.235 120.235 117.126 3.109 RESID 132 (V): HA 3.349 3.349 3.635 -0.286 RESID 132 (V): C 178.101 178.101 177.756 0.345 RESID 132 (V): CA 68.299 68.299 65.965 2.334 RESID 132 (V): CB 32.609 32.609 31.537 1.072 RESID 132 (V): H 9.176 9.176 8.107 1.069 RESID 133 (R): N 117.544 117.544 119.541 -1.997 RESID 133 (R): HA 3.797 3.797 4.023 -0.226 RESID 133 (R): C 178.925 178.925 178.337 0.588 RESID 133 (R): CA 61.552 61.552 59.428 2.124 RESID 133 (R): CB 31.128 31.128 29.479 1.649 RESID 133 (R): H 8.690 8.690 8.238 0.452 RESID 134 (S): N 113.254 113.254 116.870 -3.616 RESID 134 (S): HA 4.210 4.210 4.111 0.099 RESID 134 (S): C 176.870 176.870 176.822 0.048 RESID 134 (S): CA 62.751 62.751 62.396 0.355 RESID 134 (S): CB 63.623 63.623 62.924 0.699 RESID 134 (S): H 8.074 8.074 8.228 -0.154 RESID 135 (Q): N 120.359 120.359 120.203 0.156 RESID 135 (Q): HA 4.130 4.130 4.043 0.087 RESID 135 (Q): C 179.464 179.464 178.827 0.637 RESID 135 (Q): CA 58.853 58.853 58.700 0.153 RESID 135 (Q): CB 29.922 29.922 28.843 1.079 RESID 135 (Q): H 7.944 7.944 7.858 0.086 RESID 136 (L): N 120.435 120.435 121.844 -1.409 RESID 136 (L): C 178.802 178.802 179.366 -0.564 RESID 136 (L): CA 59.153 59.153 58.208 0.945 RESID 136 (L): CB 42.362 42.362 42.113 0.249 RESID 136 (L): H 8.456 8.456 8.252 0.204 RESID 137 (L): N 116.989 116.989 117.731 -0.742 RESID 137 (L): HA 4.189 4.189 4.110 0.079 RESID 137 (L): C 178.647 178.647 178.124 0.523 RESID 137 (L): CA 58.269 58.269 57.034 1.235 RESID 137 (L): CB 43.184 43.184 41.412 1.772 RESID 137 (L): H 7.714 7.714 8.491 -0.777 RESID 138 (T): N 107.380 107.380 109.507 -2.127 RESID 138 (T): HA 4.276 4.276 4.093 0.183 RESID 138 (T): C 174.668 174.668 175.371 -0.703 RESID 138 (T): CA 63.230 63.230 63.878 -0.648 RESID 138 (T): CB 70.329 70.329 69.151 1.178 RESID 138 (T): H 7.450 7.450 7.591 -0.141 RESID 139 (S): N 115.703 115.703 118.516 -2.813 RESID 139 (S): HA 4.486 4.486 4.507 -0.021 RESID 139 (S): C 175.546 175.546 174.390 1.156 RESID 139 (S): CA 58.670 58.670 58.604 0.066 RESID 139 (S): CB 65.182 65.182 64.360 0.822 RESID 139 (S): H 7.221 7.221 7.540 -0.319 RESID 140 (D): N 126.239 126.239 123.769 2.470 RESID 140 (D): HA 4.566 4.566 4.382 0.184 RESID 140 (D): C 176.755 176.755 177.565 -0.810 RESID 140 (D): CA 56.569 56.569 56.003 0.566 RESID 140 (D): CB 41.422 41.422 40.518 0.904 RESID 140 (D): H 8.824 8.824 8.683 0.141 RESID 141 (L): N 117.979 117.979 119.562 -1.583 RESID 141 (L): HA 4.225 4.225 4.161 0.064 RESID 141 (L): C 176.879 176.879 177.332 -0.453 RESID 141 (L): CA 56.843 56.843 55.961 0.882 RESID 141 (L): CB 44.608 44.608 42.002 2.606 RESID 141 (L): H 8.134 8.134 7.486 0.648 RESID 142 (V): N 112.212 112.212 119.906 -7.694 RESID 142 (V): HA 4.456 4.456 3.967 0.489 RESID 142 (V): C 175.487 175.487 175.177 0.310 RESID 142 (V): CA 61.586 61.586 63.004 -1.418 RESID 142 (V): CB 34.917 34.917 32.396 2.521 RESID 142 (V): H 7.050 7.050 7.701 -0.651 RESID 143 (K): N 125.343 125.343 125.782 -0.439 RESID 143 (K): C 177.272 177.272 177.370 -0.098 RESID 143 (K): CA 57.832 57.832 55.001 2.831 RESID 143 (K): CB 33.036 33.036 34.424 -1.388 RESID 143 (K): H 8.486 8.486 8.231 0.255 RESID 144 (S): N 119.014 119.014 120.485 -1.471 RESID 144 (S): C 175.271 175.271 175.342 -0.071 RESID 144 (S): CA 61.452 61.452 61.137 0.315 RESID 144 (S): CB 63.947 63.947 63.102 0.844 RESID 144 (S): H 8.516 8.516 8.849 -0.333 RESID 145 (S): N 115.671 115.671 117.358 -1.687 RESID 145 (S): HA 4.371 4.371 4.525 -0.154 RESID 145 (S): C 174.636 174.636 173.609 1.027 RESID 145 (S): CA 60.795 60.795 58.623 2.172 RESID 145 (S): CB 64.536 64.536 61.769 2.767 RESID 145 (S): H 8.111 8.111 8.385 -0.274 RESID 146 (N): N 120.680 120.680 117.788 2.892 RESID 146 (N): HA 4.924 4.924 4.850 0.074 RESID 146 (N): C 173.188 173.188 173.534 -0.346 RESID 146 (N): CA 53.982 53.982 53.861 0.121 RESID 146 (N): CB 39.738 39.738 41.831 -2.093 RESID 146 (N): H 8.301 8.301 8.035 0.266 RESID 147 (V): N 117.770 117.770 119.372 -1.602 RESID 147 (V): HA 4.583 4.583 4.382 0.201 RESID 147 (V): C 174.671 174.671 173.941 0.730 RESID 147 (V): CA 62.228 62.228 60.186 2.042 RESID 147 (V): CB 35.257 35.257 33.471 1.786 RESID 147 (V): H 7.519 7.519 7.451 0.068 RESID 148 (K): N 128.488 128.488 128.991 -0.503 RESID 148 (K): HA 4.608 4.608 4.525 0.083 RESID 148 (K): C 174.586 174.586 174.704 -0.118 RESID 148 (K): CA 55.919 55.919 53.905 2.014 RESID 148 (K): CB 35.958 35.958 32.650 3.308 RESID 148 (K): H 8.852 8.852 8.892 -0.040 RESID 149 (V): N 124.716 124.716 126.267 -1.551 RESID 149 (V): HA 4.738 4.738 4.968 -0.230 RESID 149 (V): C 175.194 175.194 175.375 -0.181 RESID 149 (V): CA 61.916 61.916 60.456 1.460 RESID 149 (V): CB 35.831 35.831 33.729 2.102 RESID 149 (V): H 8.398 8.398 8.449 -0.051 RESID 150 (T): N 122.209 122.209 125.317 -3.108 RESID 150 (T): HA 4.481 4.481 4.630 -0.149 RESID 150 (T): C 171.249 171.249 172.987 -1.738 RESID 150 (T): CA 62.736 62.736 61.797 0.939 RESID 150 (T): CB 72.174 72.174 72.021 0.153 RESID 150 (T): H 8.568 8.568 9.250 -0.682 RESID 151 (T): N 123.096 123.096 125.367 -2.271 RESID 151 (T): HA 5.444 5.444 4.919 0.525 RESID 151 (T): C 173.987 173.987 173.380 0.607 RESID 151 (T): CA 63.147 63.147 61.800 1.347 RESID 151 (T): CB 70.199 70.199 69.846 0.353 RESID 151 (T): H 7.918 7.918 8.497 -0.579 RESID 152 (E): N 126.410 126.410 125.263 1.147 RESID 152 (E): CA 55.349 55.349 54.522 0.827 RESID 152 (E): CB 34.084 34.084 32.670 1.413 RESID 152 (E): H 9.248 9.248 9.031 0.217 RESID 153 (N): HA 4.427 4.427 4.446 -0.019 RESID 153 (N): C 176.914 176.914 175.497 1.417 RESID 153 (N): CA 53.304 53.304 55.862 -2.558 RESID 153 (N): CB 38.376 38.376 38.553 -0.178 RESID 154 (G): N 105.279 105.279 103.920 1.359 RESID 154 (G): C 170.905 170.905 172.801 -1.896 RESID 154 (G): CA 46.791 46.791 44.705 2.086 RESID 154 (G): H 9.426 9.426 8.572 0.854 RESID 155 (E): N 122.830 122.830 119.289 3.541 RESID 155 (E): C 173.770 173.770 174.552 -0.782 RESID 155 (E): CA 55.292 55.292 55.228 0.064 RESID 155 (E): CB 31.208 31.208 33.540 -2.332 RESID 155 (E): H 7.742 7.742 7.500 0.242 RESID 156 (V): N 127.366 127.366 123.107 4.259 RESID 156 (V): HA 4.357 4.357 5.147 -0.790 RESID 156 (V): C 173.759 173.759 173.566 0.193 RESID 156 (V): CA 62.607 62.607 60.227 2.380 RESID 156 (V): CB 34.441 34.441 34.036 0.405 RESID 156 (V): H 8.452 8.452 9.100 -0.648 RESID 157 (F): N 125.804 125.804 127.351 -1.547 RESID 157 (F): C 175.407 175.407 174.456 0.951 RESID 157 (F): CA 56.953 56.953 55.923 1.030 RESID 157 (F): CB 42.634 42.634 42.838 -0.204 RESID 157 (F): H 9.672 9.672 9.515 0.157 RESID 158 (L): N 119.140 119.140 122.295 -3.155 RESID 158 (L): C 174.102 174.102 175.339 -1.237 RESID 158 (L): CA 53.165 53.165 54.209 -1.044 RESID 158 (L): CB 46.561 46.561 46.434 0.127 RESID 158 (L): H 7.509 7.509 8.776 -1.267 RESID 159 (M): N 119.471 119.471 121.444 -1.973 RESID 159 (M): HA 4.143 4.143 4.700 -0.557 RESID 159 (M): C 173.915 173.915 174.267 -0.352 RESID 159 (M): CA 54.937 54.937 54.119 0.818 RESID 159 (M): CB 39.588 39.588 36.212 3.376 RESID 160 (G): N 108.581 108.581 110.889 -2.308 RESID 160 (G): C 171.109 171.109 171.268 -0.159 RESID 160 (G): CA 45.663 45.663 45.417 0.246 RESID 160 (G): H 8.259 8.259 8.054 0.205 RESID 161 (L): N 124.573 124.573 123.314 1.259 RESID 161 (L): HA 5.339 5.339 4.834 0.505 RESID 161 (L): C 175.915 175.915 175.267 0.648 RESID 161 (L): CA 55.199 55.199 53.843 1.356 RESID 161 (L): CB 44.401 44.401 42.210 2.191 RESID 161 (L): H 7.557 7.557 7.756 -0.199 RESID 162 (V): N 116.068 116.068 119.118 -3.050 RESID 162 (V): HA 4.872 4.872 4.731 0.141 RESID 162 (V): C 176.196 176.196 174.418 1.778 RESID 162 (V): CA 59.465 59.465 59.406 0.059 RESID 162 (V): CB 38.054 38.054 35.097 2.957 RESID 162 (V): H 8.074 8.074 8.876 -0.802 RESID 163 (T): N 110.506 110.506 112.142 -1.636 RESID 163 (T): HA 4.904 4.904 4.602 0.302 RESID 163 (T): C 176.154 176.154 175.845 0.309 RESID 163 (T): CA 61.435 61.435 60.800 0.635 RESID 163 (T): CB 72.267 72.267 70.304 1.963 RESID 163 (T): H 8.404 8.404 9.428 -1.024 RESID 164 (E): N 120.861 120.861 119.932 0.929 RESID 164 (E): HA 3.834 3.834 4.126 -0.292 RESID 164 (E): C 179.011 179.011 178.928 0.083 RESID 164 (E): CA 61.681 61.681 59.977 1.704 RESID 164 (E): CB 30.191 30.191 29.076 1.115 RESID 164 (E): H 9.096 9.096 8.931 0.165 RESID 165 (R): N 118.341 118.341 119.097 -0.756 RESID 165 (R): HA 4.021 4.021 4.099 -0.078 RESID 165 (R): C 179.511 179.511 178.884 0.627 RESID 165 (R): CA 60.433 60.433 58.645 1.788 RESID 165 (R): CB 31.087 31.087 29.718 1.369 RESID 165 (R): H 8.291 8.291 7.798 0.493 RESID 166 (E): N 121.042 121.042 119.799 1.243 RESID 166 (E): HA 3.788 3.788 4.071 -0.283 RESID 166 (E): C 177.706 177.706 178.866 -1.160 RESID 166 (E): CA 59.949 59.949 59.571 0.378 RESID 166 (E): CB 31.872 31.872 28.945 2.927 RESID 166 (E): H 7.553 7.553 7.938 -0.385 RESID 167 (A): N 120.640 120.640 122.470 -1.830 RESID 167 (A): HA 3.272 3.272 4.113 -0.841 RESID 167 (A): C 180.024 180.024 179.603 0.421 RESID 167 (A): CA 55.641 55.641 55.139 0.502 RESID 167 (A): CB 21.064 21.064 18.492 2.572 RESID 167 (A): H 8.259 8.259 8.413 -0.154 RESID 168 (K): N 117.065 117.065 119.540 -2.475 RESID 168 (K): HA 3.973 3.973 3.948 0.025 RESID 168 (K): C 178.704 178.704 178.559 0.145 RESID 168 (K): CA 59.996 59.996 58.823 1.173 RESID 168 (K): CB 33.356 33.356 32.192 1.164 RESID 168 (K): H 7.535 7.535 8.318 -0.783 RESID 169 (A): N 120.746 120.746 120.847 -0.101 RESID 169 (A): HA 4.188 4.188 4.044 0.144 RESID 169 (A): C 179.694 179.694 179.134 0.560 RESID 169 (A): CA 55.795 55.795 55.006 0.789 RESID 169 (A): CB 19.795 19.795 18.171 1.624 RESID 169 (A): H 7.580 7.580 7.760 -0.180 RESID 170 (A): N 118.980 118.980 121.595 -2.615 RESID 170 (A): HA 3.865 3.865 3.901 -0.036 RESID 170 (A): C 178.507 178.507 179.113 -0.606 RESID 170 (A): CA 56.023 56.023 55.077 0.946 RESID 170 (A): CB 19.204 19.204 18.569 0.635 RESID 170 (A): H 8.769 8.769 8.343 0.426 RESID 171 (A): N 118.298 118.298 120.803 -2.505 RESID 171 (A): HA 3.869 3.869 3.950 -0.081 RESID 171 (A): C 179.203 179.203 179.253 -0.050 RESID 171 (A): CA 56.351 56.351 55.221 1.130 RESID 171 (A): CB 19.188 19.188 18.090 1.098 RESID 171 (A): H 7.925 7.925 8.280 -0.355 RESID 172 (D): N 118.848 118.848 120.026 -1.178 RESID 172 (D): HA 4.239 4.239 4.352 -0.113 RESID 172 (D): C 179.525 179.525 178.499 1.026 RESID 172 (D): CA 58.445 58.445 57.168 1.277 RESID 172 (D): CB 42.059 42.059 40.631 1.428 RESID 172 (D): H 8.117 8.117 8.178 -0.061 RESID 173 (I): N 120.033 120.033 119.260 0.773 RESID 173 (I): HA 3.509 3.509 3.764 -0.255 RESID 173 (I): C 179.201 179.201 178.364 0.837 RESID 173 (I): CA 66.398 66.398 63.447 2.951 RESID 173 (I): CB 39.670 39.670 36.780 2.890 RESID 173 (I): H 8.240 8.240 8.065 0.175 RESID 174 (A): N 120.173 120.173 121.214 -1.041 RESID 174 (A): HA 3.886 3.886 4.072 -0.186 RESID 174 (A): C 177.672 177.672 178.514 -0.842 RESID 174 (A): CA 56.380 56.380 54.512 1.868 RESID 174 (A): CB 20.197 20.197 18.651 1.546 RESID 174 (A): H 8.197 8.197 8.142 0.055 RESID 175 (S): N 108.010 108.010 113.515 -5.505 RESID 175 (S): C 174.965 174.965 175.702 -0.737 RESID 175 (S): CA 61.762 61.762 60.522 1.240 RESID 175 (S): CB 64.079 64.079 64.143 -0.064 RESID 175 (S): H 7.974 7.974 7.566 0.408 RESID 176 (R): N 119.407 119.407 119.842 -0.435 RESID 176 (R): HA 4.356 4.356 4.372 -0.017 RESID 176 (R): C 176.356 176.356 176.719 -0.363 RESID 176 (R): CA 57.232 57.232 56.732 0.500 RESID 176 (R): CB 31.991 31.991 31.429 0.562 RESID 176 (R): H 7.106 7.106 8.017 -0.911 RESID 177 (V): N 123.370 123.370 123.480 -0.110 RESID 177 (V): HA 3.813 3.813 4.127 -0.314 RESID 177 (V): C 176.045 176.045 175.389 0.656 RESID 177 (V): CA 64.456 64.456 62.200 2.256 RESID 177 (V): CB 32.353 32.353 32.709 -0.356 RESID 177 (V): H 7.164 7.164 8.023 -0.859 RESID 178 (S): N 124.502 124.502 122.666 1.836 RESID 178 (S): HA 4.134 4.134 4.439 -0.305 RESID 178 (S): C 174.839 174.839 174.899 -0.060 RESID 178 (S): CA 61.111 61.111 59.239 1.872 RESID 178 (S): CB 63.956 63.956 63.647 0.309 RESID 178 (S): H 8.614 8.614 8.768 -0.154 RESID 179 (G): N 113.033 113.033 110.343 2.690 RESID 179 (G): C 174.218 174.218 173.848 0.370 RESID 179 (G): CA 45.624 45.624 44.628 0.996 RESID 179 (G): H 8.641 8.641 8.775 -0.134 RESID 180 (V): N 120.308 120.308 121.372 -1.064 RESID 180 (V): C 177.308 177.308 175.813 1.495 RESID 180 (V): CA 65.359 65.359 62.652 2.707 RESID 180 (V): CB 33.044 33.044 31.227 1.817 RESID 180 (V): H 7.420 7.420 7.990 -0.571 RESID 181 (K): N 128.378 128.378 128.047 0.331 RESID 181 (K): HA 4.248 4.248 4.423 -0.175 RESID 181 (K): CA 58.138 58.138 56.874 1.264 RESID 181 (K): CB 35.204 35.204 33.983 1.221 RESID 181 (K): H 9.219 9.219 8.556 0.663 RESID 182 (R): N 116.903 116.903 119.557 -2.654 RESID 182 (R): C 172.453 172.453 173.638 -1.185 RESID 182 (R): CA 56.369 56.369 55.310 1.059 RESID 182 (R): CB 34.045 34.045 33.175 0.870 RESID 182 (R): H 7.368 7.368 7.970 -0.602 RESID 183 (V): N 124.241 124.241 123.716 0.525 RESID 183 (V): HA 4.788 4.788 5.258 -0.470 RESID 183 (V): C 174.415 174.415 175.282 -0.867 RESID 183 (V): CA 61.776 61.776 60.130 1.646 RESID 183 (V): CB 35.232 35.232 34.545 0.687 RESID 183 (V): H 8.585 8.585 8.326 0.259 RESID 184 (T): N 127.394 127.394 122.356 5.038 RESID 184 (T): C 173.659 173.659 173.116 0.543 RESID 184 (T): CA 62.080 62.080 61.333 0.747 RESID 184 (T): CB 70.757 70.757 69.991 0.766 RESID 184 (T): H 9.265 9.265 8.524 0.741 RESID 185 (T): N 116.034 116.034 120.134 -4.100 RESID 185 (T): HA 4.295 4.295 4.518 -0.223 RESID 185 (T): C 172.793 172.793 173.064 -0.271 RESID 185 (T): CA 60.672 60.672 61.230 -0.558 RESID 185 (T): CB 70.517 70.517 69.787 0.730 RESID 185 (T): H 8.778 8.778 8.454 0.324 RESID 186 (A): N 128.899 128.899 129.663 -0.764 RESID 186 (A): HA 4.511 4.511 4.278 0.233 RESID 186 (A): C 176.369 176.369 176.145 0.224 RESID 186 (A): CA 51.345 51.345 50.804 0.541 RESID 186 (A): CB 18.315 18.315 19.127 -0.812 RESID 186 (A): H 8.417 8.417 8.011 0.406 RESID 187 (F): N 119.217 119.217 123.915 -4.698 RESID 187 (F): HA 4.752 4.752 4.380 0.372 RESID 187 (F): C 175.942 175.942 175.145 0.797 RESID 187 (F): CA 58.675 58.675 56.606 2.069 RESID 187 (F): CB 41.500 41.500 38.291 3.209 RESID 187 (F): H 8.001 8.001 7.151 0.850 RESID 188 (T): N 118.642 118.642 118.105 0.537 RESID 188 (T): HA 4.321 4.321 4.340 -0.019 RESID 188 (T): C 172.658 172.658 173.204 -0.546 RESID 188 (T): CA 62.719 62.719 60.796 1.923 RESID 188 (T): CB 71.311 71.311 70.166 1.145 RESID 188 (T): H 8.827 8.827 7.902 0.925 RESID 189 (F): N 123.641 123.641 125.845 -2.204 RESID 189 (F): HA 5.586 5.586 5.585 0.001 RESID 189 (F): C 177.333 177.333 176.490 0.843 RESID 189 (F): CA 57.927 57.927 55.357 2.570 RESID 189 (F): CB 40.986 40.986 39.864 1.122 RESID 189 (F): H 8.584 8.584 8.597 -0.013 RESID 190 (I): N 123.187 123.187 126.533 -3.346 RESID 190 (I): HA 4.072 4.072 4.013 0.059 RESID 190 (I): C 175.978 175.978 176.632 -0.654 RESID 190 (I): CA 61.931 61.931 61.905 0.026 RESID 190 (I): CB 40.896 40.896 37.571 3.325 RESID 190 (I): H 8.158 8.158 8.790 -0.632 RESID 191 (K): N 126.625 126.625 126.098 0.527 RESID 191 (K): HA 4.395 4.395 3.846 0.549 RESID 191 (K): C 176.830 176.830 177.107 -0.277 RESID 191 (K): CA 57.262 57.262 58.584 -1.321 RESID 191 (K): CB 34.168 34.168 31.767 2.401 RESID 191 (K): H 8.556 8.556 9.105 -0.549 RESID 192 (G): N 110.452 110.452 105.849 4.603 RESID 192 (G): C 174.485 174.485 173.418 1.067 RESID 192 (G): CA 46.216 46.216 44.789 1.427 RESID 192 (G): H 8.496 8.496 8.568 -0.072 RESID 193 (G): N 109.018 109.018 107.968 1.050 RESID 193 (G): C 174.313 174.313 173.721 0.592 RESID 193 (G): CA 46.237 46.237 43.413 2.824 RESID 193 (G): H 8.408 8.408 7.663 0.745 RESID 194 (L): N 121.462 121.462 121.718 -0.256 RESID 194 (L): HA 4.305 4.305 4.239 0.066 RESID 194 (L): C 177.477 177.477 177.080 0.397 RESID 194 (L): CA 56.150 56.150 55.745 0.405 RESID 194 (L): CB 43.316 43.316 42.965 0.351 RESID 194 (L): H 8.191 8.191 8.417 -0.226 RESID 195 (E): N 121.232 121.232 126.334 -5.102 RESID 195 (E): HA 4.178 4.178 4.306 -0.128 RESID 195 (E): C 176.233 176.233 175.447 0.786 RESID 195 (E): CA 57.534 57.534 56.216 1.318 RESID 195 (E): CB 31.060 31.060 30.504 0.556 RESID 195 (E): H 8.495 8.495 8.584 -0.089 N HA C CA CB H RESID 22 (A): -2.000 -0.215 -0.370 1.627 1.089 -0.297 RESID 23 (A): -6.667 -0.179 0.845 1.604 2.487 -0.362 RESID 24 (V): -2.379 -0.419 -0.276 2.190 0.244 0.339 RESID 25 (V): 1.591 0.240 0.632 -0.158 2.199 -0.525 RESID 26 (G): 2.076 ----- -0.501 1.055 ----- 0.267 RESID 27 (T): -4.059 -0.065 0.546 0.548 3.021 0.252 RESID 28 (A): -0.585 -0.271 1.181 1.522 -0.294 0.096 RESID 29 (A): 1.731 -0.372 1.404 1.774 -0.167 0.283 RESID 30 (V): 1.919 -0.392 0.860 1.829 0.601 -0.208 RESID 31 (G): -0.380 ----- -0.303 1.086 ----- -0.145 RESID 32 (T): -2.728 0.242 -0.842 0.248 2.005 -0.120 RESID 33 (K): -3.224 0.042 0.027 1.461 1.565 -0.118 RESID 34 (A): -2.305 -0.207 0.429 1.625 1.275 -0.412 RESID 35 (A): -4.542 -0.191 1.219 1.502 0.965 -0.026 RESID 36 (T): -4.947 -0.272 0.735 -0.037 0.448 -0.376 RESID 37 (D): -0.641 -0.025 ----- 0.944 -0.203 0.275 RESID 38 (P): ----- 0.169 -0.724 0.766 0.824 ----- RESID 39 (R): 3.257 0.204 1.002 1.131 1.866 0.068 RESID 40 (S): 1.945 0.013 -0.968 -0.234 0.274 -0.239 RESID 41 (V): 1.585 0.411 0.293 -0.739 2.651 -0.288 RESID 42 (G): 4.659 ----- 1.935 1.658 ----- 0.601 RESID 43 (T): -0.933 0.013 -0.211 0.745 1.572 -0.170 RESID 44 (Q): -3.446 -0.183 0.820 1.607 1.721 -0.322 RESID 45 (V): 3.179 -0.175 -0.258 1.391 1.235 0.482 RESID 46 (D): 0.899 -0.148 -0.108 1.050 -1.221 0.161 RESID 47 (D): -4.834 -0.192 -0.177 1.658 1.025 -0.386 RESID 48 (G): -0.997 ----- 0.757 0.797 ----- 0.304 RESID 49 (T): -0.186 -0.118 -0.376 -0.357 -0.035 -0.616 RESID 50 (L): 1.800 -0.077 -0.228 0.576 0.360 -0.368 RESID 51 (E): -2.321 -0.445 -0.386 1.561 0.187 0.371 RESID 52 (V): -0.432 0.064 1.455 1.217 1.530 -0.739 RESID 53 (R): 0.390 0.093 1.713 0.977 2.254 0.349 RESID 54 (V): 1.380 0.014 0.230 2.092 0.438 0.362 RESID 55 (N): -0.021 -0.078 1.026 1.582 1.379 0.134 RESID 56 (S): -1.129 -0.037 0.131 0.567 0.728 0.213 RESID 57 (A): -0.151 -0.026 0.854 1.417 1.122 -0.208 RESID 58 (L): 0.072 0.019 -0.079 1.650 1.001 0.144 RESID 59 (S): -1.068 -0.110 -1.283 0.786 1.381 -0.217 RESID 60 (K): -2.655 -0.051 -0.441 -0.472 0.629 -0.591 RESID 61 (D): -1.057 -0.183 -1.032 0.876 3.684 -0.124 RESID 62 (E): 0.526 0.076 0.566 0.103 0.828 0.646 RESID 63 (Q): 0.823 0.040 0.248 1.981 2.288 -0.560 RESID 64 (I): -0.423 -0.333 0.183 2.096 0.201 0.826 RESID 65 (K): -1.255 -0.396 0.810 1.091 1.154 0.353 RESID 66 (K): -5.310 0.090 0.631 0.522 1.970 -0.378 RESID 67 (E): -1.115 0.039 -0.392 1.536 1.796 0.520 RESID 68 (A): -3.129 0.450 -0.197 -0.047 1.058 0.090 RESID 69 (R): 1.332 -0.513 -0.827 1.593 1.115 -0.329 RESID 70 (I): 0.854 -0.009 -0.192 0.582 0.717 -0.278 RESID 71 (N): 2.154 0.046 -0.781 0.799 1.140 -0.049 RESID 72 (V): -0.767 0.369 0.144 0.271 2.716 -0.101 RESID 73 (T): 1.090 0.011 -1.294 0.867 2.028 0.230 RESID 74 (A): 0.065 0.647 0.884 0.066 2.454 1.279 RESID 75 (Y): -1.878 -0.371 0.157 2.472 -0.075 0.418 RESID 76 (Q): 5.841 -0.184 0.846 -0.101 0.488 0.585 RESID 77 (G): 1.490 ----- -0.270 1.343 ----- 0.205 RESID 78 (K): 0.963 0.234 0.580 1.992 -0.369 0.524 RESID 79 (V): 2.143 -0.459 -1.866 2.197 2.153 0.402 RESID 80 (L): 3.072 -0.393 -0.064 1.317 -0.563 0.265 RESID 81 (L): -2.232 -0.478 -1.125 1.418 0.293 -0.917 RESID 82 (V): -2.988 -1.487 -1.787 0.260 0.119 -0.391 RESID 83 (G): 0.121 ----- 2.945 -1.269 ----- 1.804 RESID 84 (Q): 6.345 ----- 0.769 2.757 0.685 0.073 RESID 85 (S): -1.212 ----- ----- 7.021 2.378 -0.176 RESID 86 (P): ----- -0.075 -0.464 0.527 1.140 ----- RESID 87 (N): -4.169 0.058 0.142 1.061 1.637 -0.625 RESID 88 (A): -0.208 -0.121 0.796 1.009 0.401 0.322 RESID 89 (E): 1.779 0.050 0.977 1.638 0.771 0.024 RESID 90 (L): -0.999 -0.069 -0.548 1.112 -0.225 0.397 RESID 91 (S): -2.351 -0.177 -0.810 -0.351 0.724 -0.513 RESID 92 (A): -2.490 -0.197 1.746 0.826 0.766 -0.936 RESID 93 (R): 0.337 -0.242 -0.249 1.510 1.312 -0.000 RESID 94 (A): -0.923 -0.232 -0.685 0.866 0.941 0.048 RESID 95 (K): -2.399 -0.254 -1.476 1.434 0.723 -0.408 RESID 96 (Q): 0.109 -0.096 0.387 1.524 0.871 -0.253 RESID 97 (I): 0.640 ----- 3.100 4.354 1.676 0.721 RESID 98 (A): 0.356 -0.118 -1.846 1.455 1.326 0.529 RESID 99 (M): -2.147 -0.700 -0.742 1.869 0.655 ----- RESID 100 (G): -4.556 ----- 0.263 0.716 ----- -0.331 RESID 101 (V): -0.329 -0.438 1.642 1.467 -0.002 -0.895 RESID 102 (D): 2.377 -0.466 -0.723 2.975 0.374 0.108 RESID 103 (G): 6.541 ----- 0.034 0.067 ----- 0.302 RESID 104 (A): -1.456 -0.116 -1.639 0.114 0.446 -0.091 RESID 105 (N): -0.098 0.180 1.171 0.397 1.004 0.583 RESID 106 (E): 1.901 0.418 -0.353 1.788 1.466 -0.410 RESID 107 (V): 4.347 ----- -0.178 0.767 3.058 0.644 RESID 108 (Y): 1.444 ----- 0.276 0.409 -0.657 1.023 RESID 109 (N): -0.822 -0.372 0.374 0.786 -1.613 0.094 RESID 110 (E): 1.031 ----- 0.290 -0.259 -1.607 -0.580 RESID 111 (I): -5.593 -1.273 1.472 5.340 -0.262 -1.175 RESID 112 (R): 5.701 ----- -0.729 -3.779 0.753 -0.205 RESID 113 (Q): 2.594 0.514 2.410 1.130 -0.309 0.902 RESID 114 (G): 3.308 ----- -1.768 0.262 ----- 0.160 RESID 115 (Q): -3.244 -0.171 ----- 0.302 0.811 -0.360 RESID 116 (P): ----- ----- 0.439 1.491 1.310 ----- RESID 117 (I): -3.258 0.311 -0.893 0.298 1.224 -1.073 RESID 118 (G): 2.155 ----- 0.023 0.336 ----- 0.544 RESID 119 (L): -1.879 -0.080 1.684 0.810 1.567 -0.030 RESID 120 (G): 2.821 ----- 1.104 1.256 ----- 0.437 RESID 121 (E): 1.435 0.021 -0.081 1.826 1.924 -0.515 RESID 122 (A): -1.329 0.154 1.144 0.755 0.657 0.450 RESID 123 (S): 0.707 0.144 0.319 0.746 0.556 0.556 RESID 124 (N): 1.819 -0.230 -0.141 0.934 0.779 -0.450 RESID 125 (D): 0.520 0.055 -0.096 1.135 0.036 -0.462 RESID 126 (T): -0.110 -0.198 0.404 0.232 0.899 0.098 RESID 127 (W): 0.571 0.061 0.642 1.167 0.627 0.123 RESID 128 (I): 1.317 0.412 -0.142 1.471 0.678 0.005 RESID 129 (T): 1.877 -0.426 -0.839 0.680 0.607 0.474 RESID 130 (T): -0.742 -0.169 0.491 0.290 0.784 -0.033 RESID 131 (K): 2.264 -0.147 0.650 0.220 0.855 0.103 RESID 132 (V): 3.109 -0.286 0.345 2.334 1.072 1.069 RESID 133 (R): -1.997 -0.226 0.588 2.124 1.649 0.452 RESID 134 (S): -3.616 0.099 0.048 0.355 0.699 -0.154 RESID 135 (Q): 0.156 0.087 0.637 0.153 1.079 0.086 RESID 136 (L): -1.409 ----- -0.564 0.945 0.249 0.204 RESID 137 (L): -0.742 0.079 0.523 1.235 1.772 -0.777 RESID 138 (T): -2.127 0.183 -0.703 -0.648 1.178 -0.141 RESID 139 (S): -2.813 -0.021 1.156 0.066 0.822 -0.319 RESID 140 (D): 2.470 0.184 -0.810 0.566 0.904 0.141 RESID 141 (L): -1.583 0.064 -0.453 0.882 2.606 0.648 RESID 142 (V): -7.694 0.489 0.310 -1.418 2.521 -0.651 RESID 143 (K): -0.439 ----- -0.098 2.831 -1.388 0.255 RESID 144 (S): -1.471 ----- -0.071 0.315 0.844 -0.333 RESID 145 (S): -1.687 -0.154 1.027 2.172 2.767 -0.274 RESID 146 (N): 2.892 0.074 -0.346 0.121 -2.093 0.266 RESID 147 (V): -1.602 0.201 0.730 2.042 1.786 0.068 RESID 148 (K): -0.503 0.083 -0.118 2.014 3.308 -0.040 RESID 149 (V): -1.551 -0.230 -0.181 1.460 2.102 -0.051 RESID 150 (T): -3.108 -0.149 -1.738 0.939 0.153 -0.682 RESID 151 (T): -2.271 0.525 0.607 1.347 0.353 -0.579 RESID 152 (E): 1.147 ----- ----- 0.827 1.413 0.217 RESID 153 (N): ----- -0.019 1.417 -2.558 -0.178 ----- RESID 154 (G): 1.359 ----- -1.896 2.086 ----- 0.854 RESID 155 (E): 3.541 ----- -0.782 0.064 -2.332 0.242 RESID 156 (V): 4.259 -0.790 0.193 2.380 0.405 -0.648 RESID 157 (F): -1.547 ----- 0.951 1.030 -0.204 0.157 RESID 158 (L): -3.155 ----- -1.237 -1.044 0.127 -1.267 RESID 159 (M): -1.973 -0.557 -0.352 0.818 3.376 ----- RESID 160 (G): -2.308 ----- -0.159 0.246 ----- 0.205 RESID 161 (L): 1.259 0.505 0.648 1.356 2.191 -0.199 RESID 162 (V): -3.050 0.141 1.778 0.059 2.957 -0.802 RESID 163 (T): -1.636 0.302 0.309 0.635 1.963 -1.024 RESID 164 (E): 0.929 -0.292 0.083 1.704 1.115 0.165 RESID 165 (R): -0.756 -0.078 0.627 1.788 1.369 0.493 RESID 166 (E): 1.243 -0.283 -1.160 0.378 2.927 -0.385 RESID 167 (A): -1.830 -0.841 0.421 0.502 2.572 -0.154 RESID 168 (K): -2.475 0.025 0.145 1.173 1.164 -0.783 RESID 169 (A): -0.101 0.144 0.560 0.789 1.624 -0.180 RESID 170 (A): -2.615 -0.036 -0.606 0.946 0.635 0.426 RESID 171 (A): -2.505 -0.081 -0.050 1.130 1.098 -0.355 RESID 172 (D): -1.178 -0.113 1.026 1.277 1.428 -0.061 RESID 173 (I): 0.773 -0.255 0.837 2.951 2.890 0.175 RESID 174 (A): -1.041 -0.186 -0.842 1.868 1.546 0.055 RESID 175 (S): -5.505 ----- -0.737 1.240 -0.064 0.408 RESID 176 (R): -0.435 -0.017 -0.363 0.500 0.562 -0.911 RESID 177 (V): -0.110 -0.314 0.656 2.256 -0.356 -0.859 RESID 178 (S): 1.836 -0.305 -0.060 1.872 0.309 -0.154 RESID 179 (G): 2.690 ----- 0.370 0.996 ----- -0.134 RESID 180 (V): -1.064 ----- 1.495 2.707 1.817 -0.571 RESID 181 (K): 0.331 -0.175 ----- 1.264 1.221 0.663 RESID 182 (R): -2.654 ----- -1.185 1.059 0.870 -0.602 RESID 183 (V): 0.525 -0.470 -0.867 1.646 0.687 0.259 RESID 184 (T): 5.038 ----- 0.543 0.747 0.766 0.741 RESID 185 (T): -4.100 -0.223 -0.271 -0.558 0.730 0.324 RESID 186 (A): -0.764 0.233 0.224 0.541 -0.812 0.406 RESID 187 (F): -4.698 0.372 0.797 2.069 3.209 0.850 RESID 188 (T): 0.537 -0.019 -0.546 1.923 1.145 0.925 RESID 189 (F): -2.204 0.001 0.843 2.570 1.122 -0.013 RESID 190 (I): -3.346 0.059 -0.654 0.026 3.325 -0.632 RESID 191 (K): 0.527 0.549 -0.277 -1.321 2.401 -0.549 RESID 192 (G): 4.603 ----- 1.067 1.427 ----- -0.072 RESID 193 (G): 1.050 ----- 0.592 2.824 ----- 0.745 RESID 194 (L): -0.256 0.066 0.397 0.405 0.351 -0.226 RESID 195 (E): -5.102 -0.128 0.786 1.318 0.556 -0.089 DATA CS_STAT_INFO N RMS: 2.569 ppm Count: 171 Average Difference: 0.379 +/- 2.549 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 172 Average Difference: 0.056 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.903 ppm Count: 170 Average Difference: -0.137 +/- 0.895 ppm DATA CS_STAT_INFO CA RMS: 1.544 ppm Count: 175 Average Difference: -1.050 +/- 1.135 ppm DATA CS_STAT_INFO CB RMS: 1.477 ppm Count: 159 Average Difference: -1.019 +/- 1.072 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 169 Average Difference: 0.007 +/- 0.501 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 21 (A): N 127.789 127.789 130.736 -2.947 RESID 21 (A): HA 4.324 4.324 4.571 -0.247 RESID 21 (A): C 177.168 177.168 175.850 1.318 RESID 21 (A): CA 53.291 53.291 52.247 1.044 RESID 21 (A): CB 20.155 20.155 19.524 0.631 RESID 21 (A): H 8.335 8.335 8.449 -0.114 RESID 22 (A): N 123.346 123.346 124.133 -0.787 RESID 22 (A): HA 4.288 4.288 4.643 -0.355 RESID 22 (A): C 177.313 177.313 177.239 0.074 RESID 22 (A): CA 53.111 53.111 52.634 0.477 RESID 22 (A): CB 20.474 20.474 19.617 0.857 RESID 22 (A): H 8.067 8.067 7.795 0.272 RESID 23 (A): N 123.325 123.325 124.895 -1.570 RESID 23 (A): HA 4.290 4.290 4.407 -0.117 RESID 23 (A): C 177.255 177.255 177.507 -0.252 RESID 23 (A): CA 53.157 53.157 52.783 0.374 RESID 23 (A): CB 20.565 20.565 19.184 1.381 RESID 23 (A): H 8.222 8.222 8.427 -0.205 RESID 24 (V): N 119.719 119.719 117.118 2.601 RESID 24 (V): HA 3.979 3.979 4.350 -0.371 RESID 24 (V): C 175.486 175.486 175.750 -0.264 RESID 24 (V): CA 63.610 63.610 60.968 2.642 RESID 24 (V): CB 33.682 33.682 33.094 0.588 RESID 24 (V): H 8.024 8.024 7.351 0.673 RESID 25 (V): N 124.681 124.681 124.594 0.087 RESID 25 (V): HA 4.105 4.105 4.205 -0.100 RESID 25 (V): C 176.474 176.474 176.898 -0.424 RESID 25 (V): CA 62.955 62.955 62.314 0.641 RESID 25 (V): CB 33.800 33.800 32.373 1.427 RESID 25 (V): H 8.163 8.163 8.435 -0.272 RESID 26 (G): N 114.084 114.084 107.928 6.156 RESID 26 (G): C 173.504 173.504 175.029 -1.525 RESID 26 (G): CA 45.708 45.708 45.889 -0.181 RESID 26 (G): H 8.708 8.708 8.215 0.493 RESID 27 (T): N 112.911 112.911 119.357 -6.446 RESID 27 (T): HA 4.278 4.278 4.214 0.064 RESID 27 (T): C 174.608 174.608 173.634 0.974 RESID 27 (T): CA 62.387 62.387 62.608 -0.221 RESID 27 (T): CB 71.565 71.565 68.799 2.766 RESID 27 (T): H 8.144 8.144 7.829 0.315 RESID 28 (A): N 126.827 126.827 130.967 -4.140 RESID 28 (A): HA 4.361 4.361 4.467 -0.106 RESID 28 (A): C 177.378 177.378 176.468 0.910 RESID 28 (A): CA 53.301 53.301 51.224 2.077 RESID 28 (A): CB 20.067 20.067 18.957 1.110 RESID 28 (A): H 8.565 8.565 8.671 -0.106 RESID 29 (A): N 124.929 124.929 128.092 -3.163 RESID 29 (A): HA 4.358 4.358 4.422 -0.064 RESID 29 (A): C 177.686 177.686 177.100 0.586 RESID 29 (A): CA 53.347 53.347 51.807 1.540 RESID 29 (A): CB 20.121 20.121 18.809 1.312 RESID 29 (A): H 8.561 8.561 8.509 0.052 RESID 30 (V): N 119.449 119.449 124.802 -5.353 RESID 30 (V): HA 4.031 4.031 4.234 -0.203 RESID 30 (V): C 176.732 176.732 177.200 -0.468 RESID 30 (V): CA 63.739 63.739 61.028 2.711 RESID 30 (V): CB 33.525 33.525 32.589 0.936 RESID 30 (V): H 8.199 8.199 8.132 0.067 RESID 31 (G): N 113.570 113.570 110.207 3.363 RESID 31 (G): C 173.927 173.927 174.253 -0.326 RESID 31 (G): CA 45.737 45.737 44.847 0.890 RESID 31 (G): H 8.408 8.408 8.426 -0.018 RESID 32 (T): N 115.558 115.558 117.481 -1.923 RESID 32 (T): HA 4.390 4.390 4.381 0.009 RESID 32 (T): C 174.286 174.286 174.861 -0.575 RESID 32 (T): CA 62.866 62.866 62.082 0.784 RESID 32 (T): CB 71.394 71.394 69.598 1.796 RESID 32 (T): H 8.159 8.159 8.295 -0.136 RESID 33 (K): N 125.475 125.475 125.237 0.238 RESID 33 (K): HA 4.385 4.385 4.370 0.015 RESID 33 (K): C 176.047 176.047 176.138 -0.091 RESID 33 (K): CA 57.307 57.307 56.430 0.877 RESID 33 (K): CB 34.152 34.152 33.191 0.961 RESID 33 (K): H 8.566 8.566 8.658 -0.092 RESID 34 (A): N 125.792 125.792 125.255 0.537 RESID 34 (A): HA 4.292 4.292 4.411 -0.119 RESID 34 (A): C 177.258 177.258 176.878 0.380 RESID 34 (A): CA 53.174 53.174 51.742 1.431 RESID 34 (A): CB 20.591 20.591 19.618 0.973 RESID 34 (A): H 8.192 8.192 8.485 -0.293 RESID 35 (A): N 123.435 123.435 125.883 -2.448 RESID 35 (A): HA 4.361 4.361 4.488 -0.127 RESID 35 (A): C 177.752 177.752 176.696 1.056 RESID 35 (A): CA 53.530 53.530 51.747 1.783 RESID 35 (A): CB 20.117 20.117 17.711 2.406 RESID 35 (A): H 8.331 8.331 8.367 -0.036 RESID 36 (T): N 113.087 113.087 115.800 -2.713 RESID 36 (T): HA 4.276 4.276 4.353 -0.077 RESID 36 (T): C 174.021 174.021 173.779 0.242 RESID 36 (T): CA 62.599 62.599 62.187 0.412 RESID 36 (T): CB 70.801 70.801 68.847 1.954 RESID 36 (T): H 8.011 8.011 7.598 0.413 RESID 37 (D): N 124.568 124.568 126.456 -1.888 RESID 37 (D): HA 4.897 4.897 4.825 0.072 RESID 37 (D): CA 52.826 52.826 52.283 0.543 RESID 37 (D): CB 42.509 42.509 41.972 0.537 RESID 37 (D): H 8.385 8.385 8.142 0.243 RESID 38 (P): HA 4.406 4.406 4.407 -0.001 RESID 38 (P): C 177.563 177.563 176.711 0.852 RESID 38 (P): CA 64.966 64.966 62.759 2.207 RESID 38 (P): CB 33.137 33.137 32.027 1.110 RESID 39 (R): N 118.650 118.650 118.505 0.145 RESID 39 (R): HA 4.253 4.253 3.984 0.269 RESID 39 (R): C 177.031 177.031 176.028 1.003 RESID 39 (R): CA 57.624 57.624 56.341 1.283 RESID 39 (R): CB 31.158 31.158 28.117 3.041 RESID 39 (R): H 8.447 8.447 8.454 -0.007 RESID 40 (S): N 115.525 115.525 112.716 2.809 RESID 40 (S): HA 4.449 4.449 4.227 0.222 RESID 40 (S): C 174.646 174.646 176.057 -1.411 RESID 40 (S): CA 59.384 59.384 60.230 -0.846 RESID 40 (S): CB 64.705 64.705 63.003 1.702 RESID 40 (S): H 8.069 8.069 8.598 -0.529 RESID 41 (V): N 121.035 121.035 121.258 -0.223 RESID 41 (V): HA 4.135 4.135 3.721 0.414 RESID 41 (V): C 176.664 176.664 178.470 -1.806 RESID 41 (V): CA 63.497 63.497 64.144 -0.646 RESID 41 (V): CB 33.529 33.529 30.792 2.737 RESID 41 (V): H 7.945 7.945 7.809 0.136 RESID 42 (G): N 111.918 111.918 105.777 6.141 RESID 42 (G): C 174.263 174.263 173.774 0.489 RESID 42 (G): CA 46.257 46.257 46.064 0.193 RESID 42 (G): H 8.417 8.417 8.600 -0.183 RESID 43 (T): N 114.612 114.612 112.680 1.932 RESID 43 (T): HA 4.276 4.276 4.428 -0.152 RESID 43 (T): C 174.296 174.296 173.553 0.743 RESID 43 (T): CA 62.747 62.747 60.694 2.053 RESID 43 (T): CB 70.787 70.787 70.292 0.495 RESID 43 (T): H 8.022 8.022 7.323 0.699 RESID 44 (Q): N 123.904 123.904 119.931 3.973 RESID 44 (Q): HA 4.363 4.363 4.171 0.192 RESID 44 (Q): C 175.572 175.572 174.835 0.737 RESID 44 (Q): CA 56.331 56.331 56.099 0.233 RESID 44 (Q): CB 30.324 30.324 26.878 3.446 RESID 44 (Q): H 8.449 8.449 8.645 -0.196 RESID 45 (V): N 123.584 123.584 114.470 9.114 RESID 45 (V): HA 4.157 4.157 4.381 -0.224 RESID 45 (V): C 175.015 175.015 174.883 0.132 RESID 45 (V): CA 62.374 62.374 60.471 1.903 RESID 45 (V): CB 34.335 34.335 33.158 1.177 RESID 45 (V): H 8.436 8.436 7.627 0.809 RESID 46 (D): N 125.417 125.417 123.581 1.836 RESID 46 (D): HA 4.472 4.472 4.788 -0.316 RESID 46 (D): C 175.617 175.617 175.857 -0.240 RESID 46 (D): CA 55.283 55.283 53.214 2.069 RESID 46 (D): CB 42.855 42.855 43.814 -0.959 RESID 46 (D): H 8.319 8.319 8.395 -0.076 RESID 47 (D): N 122.000 122.000 126.812 -4.812 RESID 47 (D): HA 4.237 4.237 4.420 -0.183 RESID 47 (D): C 177.746 177.746 178.139 -0.393 RESID 47 (D): CA 58.855 58.855 56.945 1.910 RESID 47 (D): CB 41.971 41.971 40.876 1.095 RESID 47 (D): H 8.461 8.461 8.820 -0.359 RESID 48 (G): N 106.617 106.617 107.673 -1.056 RESID 48 (G): C 176.805 176.805 175.991 0.814 RESID 48 (G): CA 48.034 48.034 47.469 0.565 RESID 48 (G): H 8.474 8.474 8.253 0.221 RESID 49 (T): N 119.992 119.992 119.287 0.705 RESID 49 (T): HA 3.901 3.901 3.995 -0.094 RESID 49 (T): C 176.215 176.215 176.504 -0.289 RESID 49 (T): CA 67.179 67.179 67.044 0.135 RESID 49 (T): CB 68.770 68.770 68.636 0.134 RESID 49 (T): H 7.923 7.923 8.031 -0.108 RESID 50 (L): N 123.588 123.588 122.428 1.160 RESID 50 (L): HA 3.935 3.935 3.988 -0.053 RESID 50 (L): C 178.218 178.218 178.279 -0.061 RESID 50 (L): CA 59.300 59.300 58.918 0.382 RESID 50 (L): CB 41.767 41.767 41.701 0.066 RESID 50 (L): H 8.344 8.344 7.871 0.473 RESID 51 (E): N 117.872 117.872 119.985 -2.113 RESID 51 (E): HA 3.559 3.559 3.864 -0.305 RESID 51 (E): C 178.893 178.893 179.100 -0.207 RESID 51 (E): CA 61.399 61.399 60.041 1.358 RESID 51 (E): CB 29.881 29.881 29.731 0.150 RESID 51 (E): H 8.308 8.308 8.233 0.075 RESID 52 (V): N 119.174 119.174 118.573 0.601 RESID 52 (V): HA 3.750 3.750 3.693 0.057 RESID 52 (V): C 179.479 179.479 177.983 1.496 RESID 52 (V): CA 67.576 67.576 66.351 1.225 RESID 52 (V): CB 32.675 32.675 30.948 1.727 RESID 52 (V): H 7.759 7.759 8.546 -0.787 RESID 53 (R): N 121.213 121.213 120.495 0.718 RESID 53 (R): HA 4.084 4.084 4.048 0.036 RESID 53 (R): C 180.414 180.414 178.697 1.717 RESID 53 (R): CA 60.850 60.850 59.752 1.098 RESID 53 (R): CB 32.440 32.440 30.037 2.403 RESID 53 (R): H 8.619 8.619 7.748 0.871 RESID 54 (V): N 120.336 120.336 117.983 2.353 RESID 54 (V): HA 3.720 3.720 3.714 0.006 RESID 54 (V): C 177.448 177.448 177.084 0.364 RESID 54 (V): CA 67.747 67.747 66.070 1.677 RESID 54 (V): CB 32.504 32.504 31.722 0.782 RESID 54 (V): H 8.789 8.789 7.971 0.818 RESID 55 (N): N 118.616 118.616 119.963 -1.347 RESID 55 (N): HA 4.343 4.343 4.413 -0.070 RESID 55 (N): C 178.677 178.677 177.621 1.056 RESID 55 (N): CA 58.322 58.322 56.471 1.851 RESID 55 (N): CB 39.679 39.679 38.043 1.636 RESID 55 (N): H 8.691 8.691 8.439 0.252 RESID 56 (S): N 115.419 115.419 116.113 -0.694 RESID 56 (S): HA 4.159 4.159 4.185 -0.026 RESID 56 (S): C 176.564 176.564 176.357 0.207 RESID 56 (S): CA 62.591 62.591 62.034 0.557 RESID 56 (S): CB 63.682 63.682 62.978 0.704 RESID 56 (S): H 8.744 8.744 8.428 0.316 RESID 57 (A): N 124.318 124.318 124.081 0.237 RESID 57 (A): HA 4.107 4.107 4.143 -0.036 RESID 57 (A): C 180.741 180.741 179.311 1.430 RESID 57 (A): CA 56.307 56.307 54.685 1.622 RESID 57 (A): CB 19.296 19.296 18.318 0.978 RESID 57 (A): H 7.638 7.638 7.576 0.062 RESID 58 (L): N 118.543 118.543 118.542 0.001 RESID 58 (L): HA 3.974 3.974 3.908 0.066 RESID 58 (L): C 178.656 178.656 179.537 -0.881 RESID 58 (L): CA 59.108 59.108 57.772 1.336 RESID 58 (L): CB 42.838 42.838 41.963 0.875 RESID 58 (L): H 8.392 8.392 8.258 0.134 RESID 59 (S): N 110.851 110.851 111.831 -0.980 RESID 59 (S): HA 4.122 4.122 4.307 -0.185 RESID 59 (S): C 174.223 174.223 175.063 -0.840 RESID 59 (S): CA 61.658 61.658 60.388 1.270 RESID 59 (S): CB 64.420 64.420 63.252 1.168 RESID 59 (S): H 7.832 7.832 8.031 -0.199 RESID 60 (K): N 118.073 118.073 119.662 -1.589 RESID 60 (K): HA 4.157 4.157 4.236 -0.079 RESID 60 (K): C 176.340 176.340 176.497 -0.157 RESID 60 (K): CA 57.565 57.565 57.337 0.228 RESID 60 (K): CB 33.415 33.415 32.896 0.519 RESID 60 (K): H 7.073 7.073 7.409 -0.336 RESID 61 (D): N 121.471 121.471 118.364 3.107 RESID 61 (D): HA 4.697 4.697 4.707 -0.010 RESID 61 (D): C 174.671 174.671 174.930 -0.259 RESID 61 (D): CA 54.534 54.534 53.810 0.724 RESID 61 (D): CB 43.767 43.767 42.780 0.987 RESID 61 (D): H 7.517 7.517 7.542 -0.025 RESID 62 (E): N 125.751 125.751 118.957 6.794 RESID 62 (E): HA 3.910 3.910 4.264 -0.354 RESID 62 (E): C 178.138 178.138 178.027 0.111 RESID 62 (E): CA 60.448 60.448 57.370 3.078 RESID 62 (E): CB 30.782 30.782 31.484 -0.702 RESID 62 (E): H 8.682 8.682 8.479 0.203 RESID 63 (Q): N 117.838 117.838 119.037 -1.199 RESID 63 (Q): HA 4.121 4.121 4.093 0.028 RESID 63 (Q): C 178.380 178.380 178.325 0.055 RESID 63 (Q): CA 60.271 60.271 58.556 1.715 RESID 63 (Q): CB 29.815 29.815 28.097 1.718 RESID 63 (Q): H 8.064 8.064 8.037 0.027 RESID 64 (I): N 121.112 121.112 119.531 1.581 RESID 64 (I): HA 3.428 3.428 3.788 -0.360 RESID 64 (I): C 177.601 177.601 176.162 1.439 RESID 64 (I): CA 67.211 67.211 64.358 2.853 RESID 64 (I): CB 38.348 38.348 38.174 0.174 RESID 64 (I): H 8.421 8.421 7.900 0.521 RESID 65 (K): N 116.289 116.289 114.557 1.732 RESID 65 (K): HA 4.088 4.088 4.625 -0.537 RESID 65 (K): C 178.269 178.269 177.085 1.184 RESID 65 (K): CA 59.040 59.040 56.326 2.714 RESID 65 (K): CB 33.345 33.345 32.907 0.438 RESID 65 (K): H 8.016 8.016 7.661 0.355 RESID 66 (K): N 115.520 115.520 121.637 -6.117 RESID 66 (K): HA 4.324 4.324 4.252 0.072 RESID 66 (K): C 178.543 178.543 177.781 0.762 RESID 66 (K): CA 59.184 59.184 58.773 0.411 RESID 66 (K): CB 35.252 35.252 33.187 2.066 RESID 66 (K): H 7.764 7.764 8.121 -0.357 RESID 67 (E): N 115.048 115.048 115.975 -0.927 RESID 67 (E): HA 4.459 4.459 4.438 0.021 RESID 67 (E): C 175.334 175.334 175.428 -0.094 RESID 67 (E): CA 58.002 58.002 56.297 1.705 RESID 67 (E): CB 33.301 33.301 31.720 1.581 RESID 67 (E): H 8.331 8.331 8.017 0.314 RESID 68 (A): N 119.016 119.016 121.622 -2.606 RESID 68 (A): HA 5.003 5.003 4.816 0.187 RESID 68 (A): C 174.999 174.999 175.170 -0.171 RESID 68 (A): CA 50.847 50.847 50.587 0.260 RESID 68 (A): CB 23.074 23.074 22.462 0.612 RESID 68 (A): H 7.870 7.870 7.253 0.617 RESID 69 (R): N 122.196 122.196 121.508 0.688 RESID 69 (R): HA 4.382 4.382 4.780 -0.398 RESID 69 (R): C 173.247 173.247 173.680 -0.433 RESID 69 (R): CA 56.591 56.591 55.664 0.926 RESID 69 (R): CB 33.540 33.540 32.972 0.568 RESID 69 (R): H 8.562 8.562 8.890 -0.328 RESID 70 (I): N 125.388 125.388 125.286 0.102 RESID 70 (I): HA 4.855 4.855 4.594 0.261 RESID 70 (I): C 174.775 174.775 174.868 -0.093 RESID 70 (I): CA 60.378 60.378 59.908 0.470 RESID 70 (I): CB 41.422 41.422 40.675 0.747 RESID 70 (I): H 8.211 8.211 8.350 -0.139 RESID 71 (N): N 126.356 126.356 123.943 2.413 RESID 71 (N): HA 5.169 5.169 5.089 0.080 RESID 71 (N): C 172.962 172.962 173.423 -0.461 RESID 71 (N): CA 52.569 52.569 51.783 0.786 RESID 71 (N): CB 42.743 42.743 41.867 0.876 RESID 71 (N): H 9.211 9.211 9.081 0.130 RESID 72 (V): N 119.007 119.007 123.284 -4.277 RESID 72 (V): HA 4.887 4.887 4.363 0.524 RESID 72 (V): C 175.226 175.226 174.655 0.571 RESID 72 (V): CA 61.602 61.602 60.764 0.838 RESID 72 (V): CB 36.098 36.098 33.805 2.293 RESID 72 (V): H 8.300 8.300 8.540 -0.240 RESID 73 (T): N 123.404 123.404 123.701 -0.297 RESID 73 (T): HA 4.684 4.684 4.696 -0.012 RESID 73 (T): C 171.621 171.621 172.779 -1.158 RESID 73 (T): CA 62.043 62.043 61.103 0.940 RESID 73 (T): CB 72.668 72.668 70.263 2.405 RESID 73 (T): H 8.601 8.601 8.745 -0.144 RESID 74 (A): N 129.797 129.797 129.857 -0.060 RESID 74 (A): HA 5.725 5.725 5.099 0.626 RESID 74 (A): C 176.399 176.399 175.560 0.839 RESID 74 (A): CA 50.702 50.702 50.853 -0.152 RESID 74 (A): CB 24.470 24.470 22.038 2.432 RESID 74 (A): H 10.017 10.017 8.604 1.413 RESID 75 (Y): N 119.098 119.098 120.591 -1.493 RESID 75 (Y): HA 4.612 4.612 5.073 -0.461 RESID 75 (Y): C 174.901 174.901 174.673 0.228 RESID 75 (Y): CA 59.532 59.532 56.873 2.659 RESID 75 (Y): CB 41.521 41.521 41.512 0.009 RESID 75 (Y): H 8.929 8.929 8.734 0.195 RESID 76 (Q): N 130.882 130.882 125.313 5.569 RESID 76 (Q): HA 3.727 3.727 3.919 -0.192 RESID 76 (Q): C 176.768 176.768 176.062 0.706 RESID 76 (Q): CA 57.026 57.026 56.877 0.149 RESID 76 (Q): CB 27.602 27.602 26.689 0.913 RESID 76 (Q): H 10.082 10.082 9.567 0.515 RESID 77 (G): N 106.396 106.396 104.735 1.661 RESID 77 (G): C 173.173 173.173 173.340 -0.167 RESID 77 (G): CA 46.664 46.664 45.609 1.055 RESID 77 (G): H 9.218 9.218 8.922 0.296 RESID 78 (K): N 121.088 121.088 119.698 1.390 RESID 78 (K): HA 4.891 4.891 4.621 0.270 RESID 78 (K): C 175.585 175.585 174.958 0.627 RESID 78 (K): CA 56.458 56.458 54.370 2.088 RESID 78 (K): CB 33.459 33.459 34.141 -0.682 RESID 78 (K): H 7.964 7.964 7.263 0.701 RESID 79 (V): N 122.912 122.912 117.525 5.387 RESID 79 (V): HA 4.309 4.309 5.090 -0.781 RESID 79 (V): C 172.662 172.662 174.304 -1.642 RESID 79 (V): CA 62.667 62.667 59.504 3.163 RESID 79 (V): CB 35.267 35.267 33.953 1.314 RESID 79 (V): H 8.898 8.898 8.910 -0.012 RESID 80 (L): N 131.036 131.036 126.118 4.918 RESID 80 (L): HA 4.937 4.937 5.435 -0.498 RESID 80 (L): C 174.406 174.406 174.437 -0.031 RESID 80 (L): CA 54.962 54.962 53.573 1.389 RESID 80 (L): CB 45.283 45.283 45.721 -0.438 RESID 80 (L): H 9.508 9.508 9.214 0.294 RESID 81 (L): N 124.583 124.583 127.937 -3.354 RESID 81 (L): HA 4.888 4.888 5.302 -0.414 RESID 81 (L): C 174.480 174.480 175.052 -0.572 RESID 81 (L): CA 53.850 53.850 53.239 0.611 RESID 81 (L): CB 44.127 44.127 45.314 -1.187 RESID 81 (L): H 8.364 8.364 9.110 -0.746 RESID 82 (V): N 113.407 113.407 118.263 -4.856 RESID 82 (V): HA 4.131 4.131 5.633 -1.502 RESID 82 (V): C 173.952 173.952 175.017 -1.065 RESID 82 (V): CA 58.973 58.973 59.442 -0.469 RESID 82 (V): CB 35.546 35.546 35.358 0.188 RESID 82 (V): H 8.180 8.180 8.684 -0.504 RESID 83 (G): N 107.677 107.677 110.548 -2.871 RESID 83 (G): C 174.886 174.886 171.256 3.630 RESID 83 (G): CA 44.504 44.504 46.128 -1.624 RESID 83 (G): H 9.662 9.662 8.188 1.474 RESID 84 (Q): N 123.584 123.584 119.352 4.232 RESID 84 (Q): C 174.350 174.350 174.171 0.179 RESID 84 (Q): CA 56.850 56.850 53.571 3.279 RESID 84 (Q): CB 33.853 33.853 32.082 1.771 RESID 84 (Q): H 9.057 9.057 8.506 0.551 RESID 85 (S): N 114.430 114.430 122.263 -7.833 RESID 85 (S): CA 62.782 62.782 55.020 7.762 RESID 85 (S): CB 67.222 67.222 65.307 1.915 RESID 85 (S): H 8.366 8.366 8.553 -0.187 RESID 86 (P): HA 4.354 4.354 4.363 -0.009 RESID 86 (P): C 175.810 175.810 175.640 0.170 RESID 86 (P): CA 65.003 65.003 63.912 1.091 RESID 86 (P): CB 33.354 33.354 32.130 1.224 RESID 87 (N): N 112.562 112.562 114.604 -2.042 RESID 87 (N): HA 4.898 4.898 5.020 -0.122 RESID 87 (N): C 175.699 175.699 175.119 0.580 RESID 87 (N): CA 53.244 53.244 51.251 1.993 RESID 87 (N): CB 42.290 42.290 40.426 1.864 RESID 87 (N): H 7.400 7.400 7.526 -0.126 RESID 88 (A): N 127.024 127.024 125.136 1.888 RESID 88 (A): HA 4.042 4.042 4.118 -0.076 RESID 88 (A): C 179.540 179.540 178.613 0.927 RESID 88 (A): CA 55.607 55.607 54.924 0.683 RESID 88 (A): CB 19.528 19.528 19.208 0.320 RESID 88 (A): H 9.111 9.111 8.555 0.556 RESID 89 (E): N 120.709 120.709 118.801 1.908 RESID 89 (E): HA 4.060 4.060 4.004 0.056 RESID 89 (E): C 179.667 179.667 178.721 0.946 RESID 89 (E): CA 60.707 60.707 59.106 1.601 RESID 89 (E): CB 29.721 29.721 28.771 0.950 RESID 89 (E): H 8.527 8.527 8.621 -0.094 RESID 90 (L): N 119.223 119.223 119.913 -0.690 RESID 90 (L): HA 3.940 3.940 4.034 -0.094 RESID 90 (L): C 178.643 178.643 179.258 -0.615 RESID 90 (L): CA 58.650 58.650 57.572 1.077 RESID 90 (L): CB 41.765 41.765 41.861 -0.096 RESID 90 (L): H 7.949 7.949 7.472 0.477 RESID 91 (S): N 112.668 112.668 114.874 -2.206 RESID 91 (S): HA 3.942 3.942 4.142 -0.200 RESID 91 (S): C 175.678 175.678 176.502 -0.824 RESID 91 (S): CA 61.372 61.372 61.643 -0.271 RESID 91 (S): CB 63.564 63.564 62.849 0.715 RESID 91 (S): H 6.922 6.922 7.536 -0.614 RESID 92 (A): N 122.203 122.203 125.570 -3.367 RESID 92 (A): HA 3.862 3.862 4.002 -0.140 RESID 92 (A): C 180.831 180.831 178.763 2.068 RESID 92 (A): CA 56.045 56.045 55.037 1.008 RESID 92 (A): CB 18.894 18.894 18.319 0.575 RESID 92 (A): H 7.787 7.787 8.723 -0.936 RESID 93 (R): N 120.613 120.613 119.623 0.990 RESID 93 (R): HA 4.026 4.026 4.161 -0.135 RESID 93 (R): C 177.924 177.924 178.219 -0.295 RESID 93 (R): CA 60.429 60.429 59.266 1.163 RESID 93 (R): CB 31.583 31.583 30.234 1.349 RESID 93 (R): H 8.112 8.112 8.310 -0.198 RESID 94 (A): N 121.200 121.200 121.649 -0.449 RESID 94 (A): HA 3.754 3.754 3.979 -0.225 RESID 94 (A): C 178.440 178.440 179.043 -0.603 RESID 94 (A): CA 56.029 56.029 55.341 0.688 RESID 94 (A): CB 19.176 19.176 18.139 1.037 RESID 94 (A): H 8.101 8.101 8.048 0.053 RESID 95 (K): N 116.685 116.685 119.258 -2.573 RESID 95 (K): HA 3.641 3.641 3.900 -0.259 RESID 95 (K): C 177.153 177.153 178.855 -1.702 RESID 95 (K): CA 61.094 61.094 59.714 1.380 RESID 95 (K): CB 33.135 33.135 32.420 0.715 RESID 95 (K): H 7.599 7.599 7.874 -0.275 RESID 96 (Q): N 118.337 118.337 117.806 0.531 RESID 96 (Q): HA 3.946 3.946 4.033 -0.087 RESID 96 (Q): C 179.334 179.334 178.616 0.718 RESID 96 (Q): CA 59.940 59.940 58.477 1.463 RESID 96 (Q): CB 29.294 29.294 28.530 0.764 RESID 96 (Q): H 7.754 7.754 8.067 -0.313 RESID 97 (I): N 120.633 120.633 119.891 0.742 RESID 97 (I): C 179.622 179.622 177.352 2.270 RESID 97 (I): CA 66.266 66.266 63.265 3.001 RESID 97 (I): CB 39.275 39.275 37.647 1.628 RESID 97 (I): H 8.566 8.566 7.950 0.616 RESID 98 (A): N 122.084 122.084 121.598 0.486 RESID 98 (A): HA 3.883 3.883 4.062 -0.179 RESID 98 (A): C 177.663 177.663 178.946 -1.283 RESID 98 (A): CA 56.537 56.537 54.708 1.829 RESID 98 (A): CB 20.412 20.412 19.554 0.858 RESID 98 (A): H 8.268 8.268 8.117 0.151 RESID 99 (M): N 112.053 112.053 114.900 -2.847 RESID 99 (M): HA 3.886 3.886 4.447 -0.561 RESID 99 (M): C 177.095 177.095 178.838 -1.743 RESID 99 (M): CA 58.750 58.750 56.543 2.207 RESID 99 (M): CB 34.591 34.591 33.146 1.445 RESID 100 (G): N 104.372 104.372 109.816 -5.444 RESID 100 (G): C 174.134 174.134 174.272 -0.138 RESID 100 (G): CA 45.739 45.739 46.616 -0.877 RESID 100 (G): H 7.509 7.509 7.758 -0.249 RESID 101 (V): N 122.787 122.787 122.498 0.289 RESID 101 (V): HA 3.795 3.795 4.205 -0.410 RESID 101 (V): C 175.927 175.927 174.444 1.483 RESID 101 (V): CA 63.507 63.507 61.519 1.988 RESID 101 (V): CB 32.522 32.522 32.230 0.292 RESID 101 (V): H 7.289 7.289 8.137 -0.848 RESID 102 (D): N 129.235 129.235 128.403 0.832 RESID 102 (D): HA 4.265 4.265 4.608 -0.343 RESID 102 (D): C 175.482 175.482 175.772 -0.290 RESID 102 (D): CA 57.152 57.152 54.239 2.913 RESID 102 (D): CB 41.565 41.565 40.978 0.587 RESID 102 (D): H 8.546 8.546 8.744 -0.198 RESID 103 (G): N 113.812 113.812 106.856 6.956 RESID 103 (G): C 173.605 173.605 173.350 0.255 RESID 103 (G): CA 45.623 45.623 45.392 0.231 RESID 103 (G): H 8.500 8.500 8.271 0.229 RESID 104 (A): N 122.115 122.115 121.697 0.418 RESID 104 (A): HA 4.270 4.270 4.379 -0.109 RESID 104 (A): C 175.845 175.845 176.691 -0.846 RESID 104 (A): CA 52.204 52.204 51.096 1.107 RESID 104 (A): CB 19.199 19.199 19.604 -0.405 RESID 104 (A): H 7.714 7.714 7.522 0.192 RESID 105 (N): N 123.360 123.360 123.799 -0.439 RESID 105 (N): HA 4.791 4.791 4.537 0.254 RESID 105 (N): C 176.087 176.087 175.258 0.829 RESID 105 (N): CA 55.426 55.426 55.092 0.334 RESID 105 (N): CB 40.684 40.684 39.704 0.980 RESID 105 (N): H 9.144 9.144 8.196 0.948 RESID 106 (E): N 118.819 118.819 114.816 4.003 RESID 106 (E): HA 4.877 4.877 4.411 0.466 RESID 106 (E): C 174.076 174.076 173.692 0.384 RESID 106 (E): CA 56.775 56.775 55.178 1.597 RESID 106 (E): CB 34.853 34.853 32.525 2.328 RESID 106 (E): H 7.725 7.725 8.125 -0.400 RESID 107 (V): N 122.777 122.777 117.805 4.972 RESID 107 (V): C 174.360 174.360 174.512 -0.152 RESID 107 (V): CA 61.740 61.740 59.573 2.167 RESID 107 (V): CB 35.769 35.769 32.825 2.943 RESID 107 (V): H 8.681 8.681 8.140 0.541 RESID 108 (Y): N 128.545 128.545 125.780 2.765 RESID 108 (Y): C 174.442 174.442 174.266 0.176 RESID 108 (Y): CA 57.327 57.327 56.703 0.624 RESID 108 (Y): CB 40.611 40.611 40.749 -0.138 RESID 108 (Y): H 9.594 9.594 8.724 0.870 RESID 109 (N): N 121.787 121.787 122.077 -0.290 RESID 109 (N): HA 4.892 4.892 5.475 -0.583 RESID 109 (N): C 174.608 174.608 174.395 0.213 RESID 109 (N): CA 52.984 52.984 51.961 1.023 RESID 109 (N): CB 39.208 39.208 41.286 -2.078 RESID 109 (N): H 8.899 8.899 8.808 0.091 RESID 110 (E): N 126.212 126.212 124.691 1.521 RESID 110 (E): C 174.859 174.859 174.859 0.000 RESID 110 (E): CA 54.985 54.985 55.094 -0.109 RESID 110 (E): CB 30.059 30.059 32.243 -2.184 RESID 110 (E): H 8.586 8.586 9.104 -0.518 RESID 111 (I): N 120.638 120.638 124.310 -3.672 RESID 111 (I): HA 3.385 3.385 5.004 -1.619 RESID 111 (I): C 177.395 177.395 177.326 0.069 RESID 111 (I): CA 64.041 64.041 58.818 5.223 RESID 111 (I): CB 38.786 38.786 39.601 -0.815 RESID 111 (I): H 7.510 7.510 8.803 -1.293 RESID 112 (R): N 128.288 128.288 126.802 1.486 RESID 112 (R): C 175.255 175.255 175.321 -0.066 RESID 112 (R): CA 53.742 53.742 55.522 -1.780 RESID 112 (R): CB 31.351 31.351 27.471 3.881 RESID 112 (R): H 8.382 8.382 8.767 -0.385 RESID 113 (Q): N 121.245 121.245 120.604 0.641 RESID 113 (Q): HA 4.960 4.960 4.447 0.513 RESID 113 (Q): C 176.722 176.722 175.635 1.087 RESID 113 (Q): CA 56.227 56.227 55.286 0.941 RESID 113 (Q): CB 29.898 29.898 30.970 -1.072 RESID 113 (Q): H 8.565 8.565 7.762 0.803 RESID 114 (G): N 115.185 115.185 113.814 1.371 RESID 114 (G): C 171.061 171.061 173.363 -2.302 RESID 114 (G): CA 45.317 45.317 44.843 0.474 RESID 114 (G): H 8.151 8.151 8.480 -0.329 RESID 115 (Q): N 115.852 115.852 121.250 -5.398 RESID 115 (Q): HA 4.484 4.484 4.784 -0.300 RESID 115 (Q): CA 54.033 54.033 53.769 0.264 RESID 115 (Q): CB 29.558 29.558 30.082 -0.524 RESID 115 (Q): H 7.903 7.903 8.619 -0.716 RESID 116 (P): C 177.337 177.337 177.236 0.101 RESID 116 (P): CA 64.336 64.336 62.361 1.975 RESID 116 (P): CB 33.714 33.714 32.648 1.066 RESID 117 (I): N 118.035 118.035 118.383 -0.348 RESID 117 (I): HA 4.245 4.245 4.005 0.240 RESID 117 (I): C 175.481 175.481 176.217 -0.736 RESID 117 (I): CA 62.714 62.714 62.704 0.010 RESID 117 (I): CB 39.312 39.312 38.162 1.150 RESID 117 (I): H 7.235 7.235 8.392 -1.157 RESID 118 (G): N 106.683 106.683 104.401 2.282 RESID 118 (G): C 174.367 174.367 174.251 0.116 RESID 118 (G): CA 44.869 44.869 44.616 0.253 RESID 118 (G): H 8.117 8.117 7.606 0.511 RESID 119 (L): N 118.761 118.761 120.976 -2.215 RESID 119 (L): HA 4.072 4.072 4.066 0.006 RESID 119 (L): C 180.666 180.666 178.944 1.722 RESID 119 (L): CA 58.816 58.816 57.999 0.817 RESID 119 (L): CB 43.027 43.027 42.010 1.018 RESID 119 (L): H 8.388 8.388 8.465 -0.077 RESID 120 (G): N 109.088 109.088 106.254 2.834 RESID 120 (G): C 177.039 177.039 175.865 1.174 RESID 120 (G): CA 47.986 47.986 46.747 1.239 RESID 120 (G): H 8.921 8.921 8.408 0.513 RESID 121 (E): N 123.826 123.826 122.307 1.519 RESID 121 (E): HA 4.127 4.127 4.198 -0.071 RESID 121 (E): C 178.795 178.795 178.645 0.150 RESID 121 (E): CA 60.744 60.744 58.920 1.824 RESID 121 (E): CB 30.620 30.620 28.916 1.704 RESID 121 (E): H 8.173 8.173 8.680 -0.507 RESID 122 (A): N 122.626 122.626 123.181 -0.555 RESID 122 (A): HA 4.205 4.205 4.074 0.131 RESID 122 (A): C 180.721 180.721 179.688 1.033 RESID 122 (A): CA 56.059 56.059 55.291 0.768 RESID 122 (A): CB 19.080 19.080 18.342 0.738 RESID 122 (A): H 8.443 8.443 7.920 0.523 RESID 123 (S): N 114.755 114.755 114.389 0.366 RESID 123 (S): HA 4.381 4.381 4.233 0.148 RESID 123 (S): C 177.353 177.353 176.418 0.935 RESID 123 (S): CA 62.656 62.656 61.584 1.073 RESID 123 (S): CB 63.438 63.438 62.684 0.753 RESID 123 (S): H 8.349 8.349 7.671 0.678 RESID 124 (N): N 122.791 122.791 121.299 1.492 RESID 124 (N): HA 4.669 4.669 4.745 -0.076 RESID 124 (N): C 176.973 176.973 177.168 -0.195 RESID 124 (N): CA 57.570 57.570 56.641 0.929 RESID 124 (N): CB 39.520 39.520 38.957 0.563 RESID 124 (N): H 7.759 7.759 8.206 -0.447 RESID 125 (D): N 121.109 121.109 120.304 0.805 RESID 125 (D): HA 4.448 4.448 4.395 0.053 RESID 125 (D): C 178.314 178.314 178.262 0.052 RESID 125 (D): CA 58.905 58.905 57.787 1.118 RESID 125 (D): CB 40.895 40.895 40.793 0.102 RESID 125 (D): H 8.176 8.176 8.801 -0.625 RESID 126 (T): N 115.915 115.915 116.813 -0.898 RESID 126 (T): HA 3.987 3.987 4.111 -0.124 RESID 126 (T): C 176.741 176.741 176.386 0.355 RESID 126 (T): CA 67.650 67.650 67.825 -0.175 RESID 126 (T): CB 69.683 69.683 68.783 0.900 RESID 126 (T): H 7.896 7.896 7.557 0.339 RESID 127 (W): N 124.991 124.991 124.247 0.744 RESID 127 (W): HA 4.431 4.431 4.340 0.091 RESID 127 (W): C 178.246 178.246 177.615 0.631 RESID 127 (W): CA 61.962 61.962 60.823 1.139 RESID 127 (W): CB 29.875 29.875 29.131 0.744 RESID 127 (W): H 7.885 7.885 8.470 -0.585 RESID 128 (I): N 121.564 121.564 120.576 0.988 RESID 128 (I): HA 3.294 3.294 2.822 0.472 RESID 128 (I): C 177.992 177.992 178.168 -0.176 RESID 128 (I): CA 67.452 67.452 65.903 1.550 RESID 128 (I): CB 38.461 38.461 37.688 0.773 RESID 128 (I): H 8.767 8.767 8.621 0.146 RESID 129 (T): N 118.077 118.077 116.215 1.862 RESID 129 (T): HA 3.450 3.450 3.903 -0.453 RESID 129 (T): C 175.846 175.846 176.688 -0.842 RESID 129 (T): CA 68.366 68.366 67.620 0.746 RESID 129 (T): CB 69.176 69.176 68.703 0.473 RESID 129 (T): H 8.748 8.748 8.409 0.339 RESID 130 (T): N 116.905 116.905 117.962 -1.057 RESID 130 (T): HA 3.783 3.783 3.964 -0.181 RESID 130 (T): C 176.583 176.583 176.020 0.563 RESID 130 (T): CA 67.805 67.805 67.854 -0.049 RESID 130 (T): CB 69.648 69.648 68.866 0.782 RESID 130 (T): H 8.059 8.059 8.089 -0.030 RESID 131 (K): N 124.221 124.221 122.021 2.200 RESID 131 (K): HA 3.904 3.904 4.042 -0.138 RESID 131 (K): C 179.483 179.483 178.845 0.638 RESID 131 (K): CA 59.847 59.847 59.659 0.188 RESID 131 (K): CB 32.891 32.891 31.828 1.063 RESID 131 (K): H 8.146 8.146 8.179 -0.033 RESID 132 (V): N 120.235 120.235 117.163 3.072 RESID 132 (V): HA 3.349 3.349 3.659 -0.310 RESID 132 (V): C 178.101 178.101 177.611 0.490 RESID 132 (V): CA 68.299 68.299 66.066 2.233 RESID 132 (V): CB 32.609 32.609 31.464 1.145 RESID 132 (V): H 9.176 9.176 8.094 1.082 RESID 133 (R): N 117.544 117.544 120.119 -2.575 RESID 133 (R): HA 3.797 3.797 4.025 -0.228 RESID 133 (R): C 178.925 178.925 178.271 0.654 RESID 133 (R): CA 61.552 61.552 59.407 2.145 RESID 133 (R): CB 31.128 31.128 29.689 1.439 RESID 133 (R): H 8.690 8.690 8.077 0.613 RESID 134 (S): N 113.254 113.254 116.596 -3.342 RESID 134 (S): HA 4.210 4.210 4.178 0.032 RESID 134 (S): C 176.870 176.870 176.918 -0.048 RESID 134 (S): CA 62.751 62.751 62.298 0.453 RESID 134 (S): CB 63.623 63.623 62.981 0.642 RESID 134 (S): H 8.074 8.074 8.506 -0.432 RESID 135 (Q): N 120.359 120.359 120.256 0.103 RESID 135 (Q): HA 4.130 4.130 4.116 0.014 RESID 135 (Q): C 179.464 179.464 178.540 0.924 RESID 135 (Q): CA 58.853 58.853 58.312 0.541 RESID 135 (Q): CB 29.922 29.922 28.808 1.115 RESID 135 (Q): H 7.944 7.944 7.822 0.122 RESID 136 (L): N 120.435 120.435 122.117 -1.682 RESID 136 (L): C 178.802 178.802 179.772 -0.970 RESID 136 (L): CA 59.153 59.153 58.621 0.532 RESID 136 (L): CB 42.362 42.362 42.003 0.359 RESID 136 (L): H 8.456 8.456 8.446 0.010 RESID 137 (L): N 116.989 116.989 117.673 -0.684 RESID 137 (L): HA 4.189 4.189 4.046 0.143 RESID 137 (L): C 178.647 178.647 178.636 0.011 RESID 137 (L): CA 58.269 58.269 57.146 1.123 RESID 137 (L): CB 43.184 43.184 41.229 1.955 RESID 137 (L): H 7.714 7.714 8.523 -0.809 RESID 138 (T): N 107.380 107.380 112.271 -4.891 RESID 138 (T): HA 4.276 4.276 4.127 0.149 RESID 138 (T): C 174.668 174.668 174.626 0.042 RESID 138 (T): CA 63.230 63.230 64.391 -1.161 RESID 138 (T): CB 70.329 70.329 68.987 1.342 RESID 138 (T): H 7.450 7.450 7.558 -0.108 RESID 139 (S): N 115.703 115.703 116.556 -0.853 RESID 139 (S): HA 4.486 4.486 4.450 0.036 RESID 139 (S): C 175.546 175.546 174.691 0.855 RESID 139 (S): CA 58.670 58.670 58.564 0.106 RESID 139 (S): CB 65.182 65.182 63.797 1.385 RESID 139 (S): H 7.221 7.221 7.642 -0.421 RESID 140 (D): N 126.239 126.239 126.137 0.102 RESID 140 (D): HA 4.566 4.566 4.403 0.163 RESID 140 (D): C 176.755 176.755 176.219 0.536 RESID 140 (D): CA 56.569 56.569 55.759 0.810 RESID 140 (D): CB 41.422 41.422 40.327 1.095 RESID 140 (D): H 8.824 8.824 9.009 -0.185 RESID 141 (L): N 117.979 117.979 119.009 -1.030 RESID 141 (L): HA 4.225 4.225 4.504 -0.279 RESID 141 (L): C 176.879 176.879 176.898 -0.019 RESID 141 (L): CA 56.843 56.843 55.334 1.509 RESID 141 (L): CB 44.608 44.608 42.417 2.191 RESID 141 (L): H 8.134 8.134 7.624 0.510 RESID 142 (V): N 112.212 112.212 118.305 -6.093 RESID 142 (V): HA 4.456 4.456 4.098 0.358 RESID 142 (V): C 175.487 175.487 174.331 1.156 RESID 142 (V): CA 61.586 61.586 61.510 0.076 RESID 142 (V): CB 34.917 34.917 33.907 1.010 RESID 142 (V): H 7.050 7.050 7.206 -0.156 RESID 143 (K): N 125.343 125.343 124.511 0.832 RESID 143 (K): C 177.272 177.272 177.474 -0.202 RESID 143 (K): CA 57.832 57.832 54.144 3.688 RESID 143 (K): CB 33.036 33.036 34.035 -0.999 RESID 143 (K): H 8.486 8.486 8.364 0.122 RESID 144 (S): N 119.014 119.014 118.291 0.723 RESID 144 (S): C 175.271 175.271 175.572 -0.301 RESID 144 (S): CA 61.452 61.452 61.517 -0.065 RESID 144 (S): CB 63.947 63.947 62.907 1.040 RESID 144 (S): H 8.516 8.516 8.821 -0.305 RESID 145 (S): N 115.671 115.671 115.651 0.020 RESID 145 (S): HA 4.371 4.371 4.553 -0.182 RESID 145 (S): C 174.636 174.636 174.466 0.170 RESID 145 (S): CA 60.795 60.795 58.336 2.459 RESID 145 (S): CB 64.536 64.536 62.597 1.939 RESID 145 (S): H 8.111 8.111 8.327 -0.216 RESID 146 (N): N 120.680 120.680 120.128 0.552 RESID 146 (N): HA 4.924 4.924 4.751 0.173 RESID 146 (N): C 173.188 173.188 173.492 -0.304 RESID 146 (N): CA 53.982 53.982 54.590 -0.608 RESID 146 (N): CB 39.738 39.738 40.115 -0.377 RESID 146 (N): H 8.301 8.301 7.628 0.673 RESID 147 (V): N 117.770 117.770 117.134 0.636 RESID 147 (V): HA 4.583 4.583 4.501 0.082 RESID 147 (V): C 174.671 174.671 173.843 0.828 RESID 147 (V): CA 62.228 62.228 60.445 1.783 RESID 147 (V): CB 35.257 35.257 35.085 0.172 RESID 147 (V): H 7.519 7.519 7.179 0.340 RESID 148 (K): N 128.488 128.488 127.535 0.953 RESID 148 (K): HA 4.608 4.608 4.580 0.028 RESID 148 (K): C 174.586 174.586 174.476 0.110 RESID 148 (K): CA 55.919 55.919 54.187 1.732 RESID 148 (K): CB 35.958 35.958 33.317 2.641 RESID 148 (K): H 8.852 8.852 8.873 -0.021 RESID 149 (V): N 124.716 124.716 126.730 -2.014 RESID 149 (V): HA 4.738 4.738 5.069 -0.331 RESID 149 (V): C 175.194 175.194 175.173 0.021 RESID 149 (V): CA 61.916 61.916 60.251 1.665 RESID 149 (V): CB 35.831 35.831 33.269 2.562 RESID 149 (V): H 8.398 8.398 8.476 -0.078 RESID 150 (T): N 122.209 122.209 124.231 -2.022 RESID 150 (T): HA 4.481 4.481 4.664 -0.183 RESID 150 (T): C 171.249 171.249 173.009 -1.760 RESID 150 (T): CA 62.736 62.736 61.671 1.065 RESID 150 (T): CB 72.174 72.174 71.880 0.294 RESID 150 (T): H 8.568 8.568 8.947 -0.379 RESID 151 (T): N 123.096 123.096 123.762 -0.666 RESID 151 (T): HA 5.444 5.444 5.283 0.161 RESID 151 (T): C 173.987 173.987 173.411 0.576 RESID 151 (T): CA 63.147 63.147 61.084 2.063 RESID 151 (T): CB 70.199 70.199 70.601 -0.402 RESID 151 (T): H 7.918 7.918 8.879 -0.961 RESID 152 (E): N 126.410 126.410 124.236 2.174 RESID 152 (E): CA 55.349 55.349 54.947 0.402 RESID 152 (E): CB 34.084 34.084 33.379 0.705 RESID 152 (E): H 9.248 9.248 9.070 0.178 RESID 153 (N): HA 4.427 4.427 4.370 0.057 RESID 153 (N): C 176.914 176.914 175.222 1.692 RESID 153 (N): CA 53.304 53.304 54.262 -0.958 RESID 153 (N): CB 38.376 38.376 37.581 0.794 RESID 154 (G): N 105.279 105.279 102.638 2.641 RESID 154 (G): C 170.905 170.905 173.248 -2.343 RESID 154 (G): CA 46.791 46.791 44.665 2.126 RESID 154 (G): H 9.426 9.426 8.298 1.128 RESID 155 (E): N 122.830 122.830 122.552 0.278 RESID 155 (E): C 173.770 173.770 175.214 -1.444 RESID 155 (E): CA 55.292 55.292 55.096 0.196 RESID 155 (E): CB 31.208 31.208 32.022 -0.814 RESID 155 (E): H 7.742 7.742 8.255 -0.513 RESID 156 (V): N 127.366 127.366 125.021 2.345 RESID 156 (V): HA 4.357 4.357 4.704 -0.347 RESID 156 (V): C 173.759 173.759 174.594 -0.835 RESID 156 (V): CA 62.607 62.607 60.292 2.314 RESID 156 (V): CB 34.441 34.441 32.492 1.949 RESID 156 (V): H 8.452 8.452 9.111 -0.659 RESID 157 (F): N 125.804 125.804 127.605 -1.801 RESID 157 (F): C 175.407 175.407 173.975 1.432 RESID 157 (F): CA 56.953 56.953 54.909 2.044 RESID 157 (F): CB 42.634 42.634 42.542 0.092 RESID 157 (F): H 9.672 9.672 9.371 0.301 RESID 158 (L): N 119.140 119.140 126.549 -7.409 RESID 158 (L): C 174.102 174.102 175.317 -1.215 RESID 158 (L): CA 53.165 53.165 54.091 -0.926 RESID 158 (L): CB 46.561 46.561 46.629 -0.068 RESID 158 (L): H 7.509 7.509 9.047 -1.538 RESID 159 (M): N 119.471 119.471 120.804 -1.333 RESID 159 (M): HA 4.143 4.143 4.719 -0.576 RESID 159 (M): C 173.915 173.915 174.460 -0.545 RESID 159 (M): CA 54.937 54.937 54.168 0.769 RESID 159 (M): CB 39.588 39.588 36.999 2.589 RESID 160 (G): N 108.581 108.581 110.470 -1.889 RESID 160 (G): C 171.109 171.109 171.363 -0.254 RESID 160 (G): CA 45.663 45.663 44.452 1.211 RESID 160 (G): H 8.259 8.259 7.858 0.401 RESID 161 (L): N 124.573 124.573 123.106 1.467 RESID 161 (L): HA 5.339 5.339 5.035 0.304 RESID 161 (L): C 175.915 175.915 175.670 0.245 RESID 161 (L): CA 55.199 55.199 54.293 0.906 RESID 161 (L): CB 44.401 44.401 43.183 1.218 RESID 161 (L): H 7.557 7.557 8.026 -0.469 RESID 162 (V): N 116.068 116.068 117.983 -1.915 RESID 162 (V): HA 4.872 4.872 4.707 0.165 RESID 162 (V): C 176.196 176.196 174.756 1.440 RESID 162 (V): CA 59.465 59.465 59.182 0.283 RESID 162 (V): CB 38.054 38.054 34.786 3.268 RESID 162 (V): H 8.074 8.074 8.918 -0.844 RESID 163 (T): N 110.506 110.506 111.236 -0.730 RESID 163 (T): HA 4.904 4.904 5.033 -0.129 RESID 163 (T): C 176.154 176.154 176.237 -0.083 RESID 163 (T): CA 61.435 61.435 60.553 0.882 RESID 163 (T): CB 72.267 72.267 71.690 0.577 RESID 163 (T): H 8.404 8.404 9.541 -1.137 RESID 164 (E): N 120.861 120.861 121.063 -0.202 RESID 164 (E): HA 3.834 3.834 4.300 -0.466 RESID 164 (E): C 179.011 179.011 178.915 0.096 RESID 164 (E): CA 61.681 61.681 60.286 1.395 RESID 164 (E): CB 30.191 30.191 28.550 1.641 RESID 164 (E): H 9.096 9.096 9.172 -0.076 RESID 165 (R): N 118.341 118.341 119.760 -1.419 RESID 165 (R): HA 4.021 4.021 4.087 -0.066 RESID 165 (R): C 179.511 179.511 178.814 0.697 RESID 165 (R): CA 60.433 60.433 59.080 1.353 RESID 165 (R): CB 31.087 31.087 29.961 1.126 RESID 165 (R): H 8.291 8.291 7.635 0.656 RESID 166 (E): N 121.042 121.042 120.064 0.978 RESID 166 (E): HA 3.788 3.788 4.054 -0.266 RESID 166 (E): C 177.706 177.706 178.837 -1.131 RESID 166 (E): CA 59.949 59.949 59.599 0.350 RESID 166 (E): CB 31.872 31.872 29.080 2.792 RESID 166 (E): H 7.553 7.553 7.800 -0.247 RESID 167 (A): N 120.640 120.640 122.415 -1.775 RESID 167 (A): HA 3.272 3.272 4.041 -0.769 RESID 167 (A): C 180.024 180.024 179.399 0.625 RESID 167 (A): CA 55.641 55.641 55.200 0.441 RESID 167 (A): CB 21.064 21.064 18.517 2.546 RESID 167 (A): H 8.259 8.259 8.770 -0.511 RESID 168 (K): N 117.065 117.065 119.664 -2.599 RESID 168 (K): HA 3.973 3.973 3.937 0.036 RESID 168 (K): C 178.704 178.704 178.533 0.171 RESID 168 (K): CA 59.996 59.996 58.807 1.189 RESID 168 (K): CB 33.356 33.356 32.131 1.225 RESID 168 (K): H 7.535 7.535 8.213 -0.678 RESID 169 (A): N 120.746 120.746 121.342 -0.596 RESID 169 (A): HA 4.188 4.188 4.061 0.127 RESID 169 (A): C 179.694 179.694 179.493 0.201 RESID 169 (A): CA 55.795 55.795 54.958 0.837 RESID 169 (A): CB 19.795 19.795 17.980 1.815 RESID 169 (A): H 7.580 7.580 7.740 -0.160 RESID 170 (A): N 118.980 118.980 121.613 -2.633 RESID 170 (A): HA 3.865 3.865 3.860 0.005 RESID 170 (A): C 178.507 178.507 179.015 -0.508 RESID 170 (A): CA 56.023 56.023 55.004 1.020 RESID 170 (A): CB 19.204 19.204 18.516 0.688 RESID 170 (A): H 8.769 8.769 8.212 0.557 RESID 171 (A): N 118.298 118.298 120.676 -2.378 RESID 171 (A): HA 3.869 3.869 3.761 0.108 RESID 171 (A): C 179.203 179.203 179.230 -0.027 RESID 171 (A): CA 56.351 56.351 55.137 1.214 RESID 171 (A): CB 19.188 19.188 17.837 1.351 RESID 171 (A): H 7.925 7.925 8.340 -0.415 RESID 172 (D): N 118.848 118.848 119.886 -1.038 RESID 172 (D): HA 4.239 4.239 4.315 -0.076 RESID 172 (D): C 179.525 179.525 178.543 0.982 RESID 172 (D): CA 58.445 58.445 57.726 0.719 RESID 172 (D): CB 42.059 42.059 41.033 1.026 RESID 172 (D): H 8.117 8.117 7.958 0.159 RESID 173 (I): N 120.033 120.033 119.706 0.327 RESID 173 (I): HA 3.509 3.509 3.719 -0.210 RESID 173 (I): C 179.201 179.201 178.147 1.054 RESID 173 (I): CA 66.398 66.398 63.283 3.115 RESID 173 (I): CB 39.670 39.670 36.834 2.836 RESID 173 (I): H 8.240 8.240 7.912 0.328 RESID 174 (A): N 120.173 120.173 122.004 -1.831 RESID 174 (A): HA 3.886 3.886 3.955 -0.069 RESID 174 (A): C 177.672 177.672 179.373 -1.701 RESID 174 (A): CA 56.380 56.380 54.663 1.717 RESID 174 (A): CB 20.197 20.197 18.450 1.747 RESID 174 (A): H 8.197 8.197 8.499 -0.302 RESID 175 (S): N 108.010 108.010 111.973 -3.963 RESID 175 (S): C 174.965 174.965 175.355 -0.390 RESID 175 (S): CA 61.762 61.762 61.199 0.563 RESID 175 (S): CB 64.079 64.079 63.644 0.435 RESID 175 (S): H 7.974 7.974 7.798 0.176 RESID 176 (R): N 119.407 119.407 118.963 0.444 RESID 176 (R): HA 4.356 4.356 4.430 -0.074 RESID 176 (R): C 176.356 176.356 176.565 -0.209 RESID 176 (R): CA 57.232 57.232 56.101 1.131 RESID 176 (R): CB 31.991 31.991 30.947 1.044 RESID 176 (R): H 7.106 7.106 7.526 -0.420 RESID 177 (V): N 123.370 123.370 119.313 4.057 RESID 177 (V): HA 3.813 3.813 4.203 -0.390 RESID 177 (V): C 176.045 176.045 175.641 0.404 RESID 177 (V): CA 64.456 64.456 62.699 1.757 RESID 177 (V): CB 32.353 32.353 31.948 0.405 RESID 177 (V): H 7.164 7.164 7.748 -0.584 RESID 178 (S): N 124.502 124.502 121.972 2.530 RESID 178 (S): HA 4.134 4.134 4.560 -0.426 RESID 178 (S): C 174.839 174.839 175.685 -0.846 RESID 178 (S): CA 61.111 61.111 58.840 2.271 RESID 178 (S): CB 63.956 63.956 64.165 -0.209 RESID 178 (S): H 8.614 8.614 8.521 0.093 RESID 179 (G): N 113.033 113.033 109.341 3.692 RESID 179 (G): C 174.218 174.218 174.176 0.042 RESID 179 (G): CA 45.624 45.624 44.987 0.637 RESID 179 (G): H 8.641 8.641 8.721 -0.080 RESID 180 (V): N 120.308 120.308 120.335 -0.027 RESID 180 (V): C 177.308 177.308 175.494 1.814 RESID 180 (V): CA 65.359 65.359 63.251 2.108 RESID 180 (V): CB 33.044 33.044 32.308 0.736 RESID 180 (V): H 7.420 7.420 7.520 -0.100 RESID 181 (K): N 128.378 128.378 128.318 0.060 RESID 181 (K): HA 4.248 4.248 4.287 -0.039 RESID 181 (K): CA 58.138 58.138 58.054 0.084 RESID 181 (K): CB 35.204 35.204 33.470 1.734 RESID 181 (K): H 9.219 9.219 8.645 0.574 RESID 182 (R): N 116.903 116.903 117.261 -0.358 RESID 182 (R): C 172.453 172.453 173.541 -1.088 RESID 182 (R): CA 56.369 56.369 55.677 0.692 RESID 182 (R): CB 34.045 34.045 33.323 0.722 RESID 182 (R): H 7.368 7.368 7.549 -0.181 RESID 183 (V): N 124.241 124.241 125.671 -1.430 RESID 183 (V): HA 4.788 4.788 4.886 -0.098 RESID 183 (V): C 174.415 174.415 174.326 0.089 RESID 183 (V): CA 61.776 61.776 60.124 1.652 RESID 183 (V): CB 35.232 35.232 34.610 0.622 RESID 183 (V): H 8.585 8.585 8.490 0.095 RESID 184 (T): N 127.394 127.394 124.320 3.074 RESID 184 (T): C 173.659 173.659 173.116 0.543 RESID 184 (T): CA 62.080 62.080 60.353 1.727 RESID 184 (T): CB 70.757 70.757 69.440 1.317 RESID 184 (T): H 9.265 9.265 9.149 0.116 RESID 185 (T): N 116.034 116.034 122.770 -6.736 RESID 185 (T): HA 4.295 4.295 4.801 -0.506 RESID 185 (T): C 172.793 172.793 173.771 -0.978 RESID 185 (T): CA 60.672 60.672 61.082 -0.410 RESID 185 (T): CB 70.517 70.517 70.815 -0.298 RESID 185 (T): H 8.778 8.778 8.483 0.295 RESID 186 (A): N 128.899 128.899 131.196 -2.297 RESID 186 (A): HA 4.511 4.511 4.692 -0.181 RESID 186 (A): C 176.369 176.369 175.972 0.397 RESID 186 (A): CA 51.345 51.345 50.507 0.838 RESID 186 (A): CB 18.315 18.315 19.051 -0.736 RESID 186 (A): H 8.417 8.417 8.494 -0.077 RESID 187 (F): N 119.217 119.217 121.218 -2.001 RESID 187 (F): HA 4.752 4.752 4.807 -0.055 RESID 187 (F): C 175.942 175.942 175.036 0.906 RESID 187 (F): CA 58.675 58.675 55.090 3.585 RESID 187 (F): CB 41.500 41.500 38.193 3.307 RESID 187 (F): H 8.001 8.001 7.443 0.558 RESID 188 (T): N 118.642 118.642 119.050 -0.408 RESID 188 (T): HA 4.321 4.321 4.296 0.025 RESID 188 (T): C 172.658 172.658 173.201 -0.543 RESID 188 (T): CA 62.719 62.719 60.538 2.180 RESID 188 (T): CB 71.311 71.311 69.820 1.491 RESID 188 (T): H 8.827 8.827 8.118 0.709 RESID 189 (F): N 123.641 123.641 125.174 -1.533 RESID 189 (F): HA 5.586 5.586 5.496 0.090 RESID 189 (F): C 177.333 177.333 176.643 0.690 RESID 189 (F): CA 57.927 57.927 56.889 1.038 RESID 189 (F): CB 40.986 40.986 39.344 1.642 RESID 189 (F): H 8.584 8.584 8.390 0.194 RESID 190 (I): N 123.187 123.187 125.205 -2.018 RESID 190 (I): HA 4.072 4.072 4.142 -0.070 RESID 190 (I): C 175.978 175.978 176.513 -0.535 RESID 190 (I): CA 61.931 61.931 60.550 1.381 RESID 190 (I): CB 40.896 40.896 39.412 1.484 RESID 190 (I): H 8.158 8.158 8.655 -0.497 RESID 191 (K): N 126.625 126.625 128.626 -2.001 RESID 191 (K): HA 4.395 4.395 4.066 0.329 RESID 191 (K): C 176.830 176.830 176.529 0.301 RESID 191 (K): CA 57.262 57.262 57.286 -0.024 RESID 191 (K): CB 34.168 34.168 31.859 2.309 RESID 191 (K): H 8.556 8.556 8.813 -0.257 RESID 192 (G): N 110.452 110.452 113.004 -2.552 RESID 192 (G): C 174.485 174.485 174.605 -0.120 RESID 192 (G): CA 46.216 46.216 44.551 1.665 RESID 192 (G): H 8.496 8.496 8.896 -0.400 RESID 193 (G): N 109.018 109.018 115.158 -6.140 RESID 193 (G): C 174.313 174.313 173.932 0.381 RESID 193 (G): CA 46.237 46.237 45.500 0.737 RESID 193 (G): H 8.408 8.408 8.131 0.277 RESID 194 (L): N 121.462 121.462 124.393 -2.931 RESID 194 (L): HA 4.305 4.305 4.674 -0.369 RESID 194 (L): C 177.477 177.477 175.832 1.645 RESID 194 (L): CA 56.150 56.150 53.761 2.389 RESID 194 (L): CB 43.316 43.316 44.865 -1.549 RESID 194 (L): H 8.191 8.191 7.760 0.431 RESID 195 (E): N 121.232 121.232 121.030 0.202 RESID 195 (E): HA 4.178 4.178 4.283 -0.105 RESID 195 (E): C 176.233 176.233 176.036 0.197 RESID 195 (E): CA 57.534 57.534 56.884 0.650 RESID 195 (E): CB 31.060 31.060 30.297 0.763 RESID 195 (E): H 8.495 8.495 8.642 -0.147 N HA C CA CB H RESID 22 (A): -0.787 -0.355 0.074 0.477 0.857 0.272 RESID 23 (A): -1.570 -0.117 -0.252 0.374 1.381 -0.205 RESID 24 (V): 2.601 -0.371 -0.264 2.642 0.588 0.673 RESID 25 (V): 0.087 -0.100 -0.424 0.641 1.427 -0.272 RESID 26 (G): 6.156 ----- -1.525 -0.181 ----- 0.493 RESID 27 (T): -6.446 0.064 0.974 -0.221 2.766 0.315 RESID 28 (A): -4.140 -0.106 0.910 2.077 1.110 -0.106 RESID 29 (A): -3.163 -0.064 0.586 1.540 1.312 0.052 RESID 30 (V): -5.353 -0.203 -0.468 2.711 0.936 0.067 RESID 31 (G): 3.363 ----- -0.326 0.890 ----- -0.018 RESID 32 (T): -1.923 0.009 -0.575 0.784 1.796 -0.136 RESID 33 (K): 0.238 0.015 -0.091 0.877 0.961 -0.092 RESID 34 (A): 0.537 -0.119 0.380 1.431 0.973 -0.293 RESID 35 (A): -2.448 -0.127 1.056 1.783 2.406 -0.036 RESID 36 (T): -2.713 -0.077 0.242 0.412 1.954 0.413 RESID 37 (D): -1.888 0.072 ----- 0.543 0.537 0.243 RESID 38 (P): ----- -0.001 0.852 2.207 1.110 ----- RESID 39 (R): 0.145 0.269 1.003 1.283 3.041 -0.007 RESID 40 (S): 2.809 0.222 -1.411 -0.846 1.702 -0.529 RESID 41 (V): -0.223 0.414 -1.806 -0.646 2.737 0.136 RESID 42 (G): 6.141 ----- 0.489 0.193 ----- -0.183 RESID 43 (T): 1.932 -0.152 0.743 2.053 0.495 0.699 RESID 44 (Q): 3.973 0.192 0.737 0.233 3.446 -0.196 RESID 45 (V): 9.114 -0.224 0.132 1.903 1.177 0.809 RESID 46 (D): 1.836 -0.316 -0.240 2.069 -0.959 -0.076 RESID 47 (D): -4.812 -0.183 -0.393 1.910 1.095 -0.359 RESID 48 (G): -1.056 ----- 0.814 0.565 ----- 0.221 RESID 49 (T): 0.705 -0.094 -0.289 0.135 0.134 -0.108 RESID 50 (L): 1.160 -0.053 -0.061 0.382 0.066 0.473 RESID 51 (E): -2.113 -0.305 -0.207 1.358 0.150 0.075 RESID 52 (V): 0.601 0.057 1.496 1.225 1.727 -0.787 RESID 53 (R): 0.718 0.036 1.717 1.098 2.403 0.871 RESID 54 (V): 2.353 0.006 0.364 1.677 0.782 0.818 RESID 55 (N): -1.347 -0.070 1.056 1.851 1.636 0.252 RESID 56 (S): -0.694 -0.026 0.207 0.557 0.704 0.316 RESID 57 (A): 0.237 -0.036 1.430 1.622 0.978 0.062 RESID 58 (L): 0.001 0.066 -0.881 1.336 0.875 0.134 RESID 59 (S): -0.980 -0.185 -0.840 1.270 1.168 -0.199 RESID 60 (K): -1.589 -0.079 -0.157 0.228 0.519 -0.336 RESID 61 (D): 3.107 -0.010 -0.259 0.724 0.987 -0.025 RESID 62 (E): 6.794 -0.354 0.111 3.078 -0.702 0.203 RESID 63 (Q): -1.199 0.028 0.055 1.715 1.718 0.027 RESID 64 (I): 1.581 -0.360 1.439 2.853 0.174 0.521 RESID 65 (K): 1.732 -0.537 1.184 2.714 0.438 0.355 RESID 66 (K): -6.117 0.072 0.762 0.411 2.066 -0.357 RESID 67 (E): -0.927 0.021 -0.094 1.705 1.581 0.314 RESID 68 (A): -2.606 0.187 -0.171 0.260 0.612 0.617 RESID 69 (R): 0.688 -0.398 -0.433 0.926 0.568 -0.328 RESID 70 (I): 0.102 0.261 -0.093 0.470 0.747 -0.139 RESID 71 (N): 2.413 0.080 -0.461 0.786 0.876 0.130 RESID 72 (V): -4.277 0.524 0.571 0.838 2.293 -0.240 RESID 73 (T): -0.297 -0.012 -1.158 0.940 2.405 -0.144 RESID 74 (A): -0.060 0.626 0.839 -0.152 2.432 1.413 RESID 75 (Y): -1.493 -0.461 0.228 2.659 0.009 0.195 RESID 76 (Q): 5.569 -0.192 0.706 0.149 0.913 0.515 RESID 77 (G): 1.661 ----- -0.167 1.055 ----- 0.296 RESID 78 (K): 1.390 0.270 0.627 2.088 -0.682 0.701 RESID 79 (V): 5.387 -0.781 -1.642 3.163 1.314 -0.012 RESID 80 (L): 4.918 -0.498 -0.031 1.389 -0.438 0.294 RESID 81 (L): -3.354 -0.414 -0.572 0.611 -1.187 -0.746 RESID 82 (V): -4.856 -1.502 -1.065 -0.469 0.188 -0.504 RESID 83 (G): -2.871 ----- 3.630 -1.624 ----- 1.474 RESID 84 (Q): 4.232 ----- 0.179 3.279 1.771 0.551 RESID 85 (S): -7.833 ----- ----- 7.762 1.915 -0.187 RESID 86 (P): ----- -0.009 0.170 1.091 1.224 ----- RESID 87 (N): -2.042 -0.122 0.580 1.993 1.864 -0.126 RESID 88 (A): 1.888 -0.076 0.927 0.683 0.320 0.556 RESID 89 (E): 1.908 0.056 0.946 1.601 0.950 -0.094 RESID 90 (L): -0.690 -0.094 -0.615 1.077 -0.096 0.477 RESID 91 (S): -2.206 -0.200 -0.824 -0.271 0.715 -0.614 RESID 92 (A): -3.367 -0.140 2.068 1.008 0.575 -0.936 RESID 93 (R): 0.990 -0.135 -0.295 1.163 1.349 -0.198 RESID 94 (A): -0.449 -0.225 -0.603 0.688 1.037 0.053 RESID 95 (K): -2.573 -0.259 -1.702 1.380 0.715 -0.275 RESID 96 (Q): 0.531 -0.087 0.718 1.463 0.764 -0.313 RESID 97 (I): 0.742 ----- 2.270 3.001 1.628 0.616 RESID 98 (A): 0.486 -0.179 -1.283 1.829 0.858 0.151 RESID 99 (M): -2.847 -0.561 -1.743 2.207 1.445 ----- RESID 100 (G): -5.444 ----- -0.138 -0.877 ----- -0.249 RESID 101 (V): 0.289 -0.410 1.483 1.988 0.292 -0.848 RESID 102 (D): 0.832 -0.343 -0.290 2.913 0.587 -0.198 RESID 103 (G): 6.956 ----- 0.255 0.231 ----- 0.229 RESID 104 (A): 0.418 -0.109 -0.846 1.107 -0.405 0.192 RESID 105 (N): -0.439 0.254 0.829 0.334 0.980 0.948 RESID 106 (E): 4.003 0.466 0.384 1.597 2.328 -0.400 RESID 107 (V): 4.972 ----- -0.152 2.167 2.943 0.541 RESID 108 (Y): 2.765 ----- 0.176 0.624 -0.138 0.870 RESID 109 (N): -0.290 -0.583 0.213 1.023 -2.078 0.091 RESID 110 (E): 1.521 ----- 0.000 -0.109 -2.184 -0.518 RESID 111 (I): -3.672 -1.619 0.069 5.223 -0.815 -1.293 RESID 112 (R): 1.486 ----- -0.066 -1.780 3.881 -0.385 RESID 113 (Q): 0.641 0.513 1.087 0.941 -1.072 0.803 RESID 114 (G): 1.371 ----- -2.302 0.474 ----- -0.329 RESID 115 (Q): -5.398 -0.300 ----- 0.264 -0.524 -0.716 RESID 116 (P): ----- ----- 0.101 1.975 1.066 ----- RESID 117 (I): -0.348 0.240 -0.736 0.010 1.150 -1.157 RESID 118 (G): 2.282 ----- 0.116 0.253 ----- 0.511 RESID 119 (L): -2.215 0.006 1.722 0.817 1.018 -0.077 RESID 120 (G): 2.834 ----- 1.174 1.239 ----- 0.513 RESID 121 (E): 1.519 -0.071 0.150 1.824 1.704 -0.507 RESID 122 (A): -0.555 0.131 1.033 0.768 0.738 0.523 RESID 123 (S): 0.366 0.148 0.935 1.073 0.753 0.678 RESID 124 (N): 1.492 -0.076 -0.195 0.929 0.563 -0.447 RESID 125 (D): 0.805 0.053 0.052 1.118 0.102 -0.625 RESID 126 (T): -0.898 -0.124 0.355 -0.175 0.900 0.339 RESID 127 (W): 0.744 0.091 0.631 1.139 0.744 -0.585 RESID 128 (I): 0.988 0.472 -0.176 1.550 0.773 0.146 RESID 129 (T): 1.862 -0.453 -0.842 0.746 0.473 0.339 RESID 130 (T): -1.057 -0.181 0.563 -0.049 0.782 -0.030 RESID 131 (K): 2.200 -0.138 0.638 0.188 1.063 -0.033 RESID 132 (V): 3.072 -0.310 0.490 2.233 1.145 1.082 RESID 133 (R): -2.575 -0.228 0.654 2.145 1.439 0.613 RESID 134 (S): -3.342 0.032 -0.048 0.453 0.642 -0.432 RESID 135 (Q): 0.103 0.014 0.924 0.541 1.115 0.122 RESID 136 (L): -1.682 ----- -0.970 0.532 0.359 0.010 RESID 137 (L): -0.684 0.143 0.011 1.123 1.955 -0.809 RESID 138 (T): -4.891 0.149 0.042 -1.161 1.342 -0.108 RESID 139 (S): -0.853 0.036 0.855 0.106 1.385 -0.421 RESID 140 (D): 0.102 0.163 0.536 0.810 1.095 -0.185 RESID 141 (L): -1.030 -0.279 -0.019 1.509 2.191 0.510 RESID 142 (V): -6.093 0.358 1.156 0.076 1.010 -0.156 RESID 143 (K): 0.832 ----- -0.202 3.688 -0.999 0.122 RESID 144 (S): 0.723 ----- -0.301 -0.065 1.040 -0.305 RESID 145 (S): 0.020 -0.182 0.170 2.459 1.939 -0.216 RESID 146 (N): 0.552 0.173 -0.304 -0.608 -0.377 0.673 RESID 147 (V): 0.636 0.082 0.828 1.783 0.172 0.340 RESID 148 (K): 0.953 0.028 0.110 1.732 2.641 -0.021 RESID 149 (V): -2.014 -0.331 0.021 1.665 2.562 -0.078 RESID 150 (T): -2.022 -0.183 -1.760 1.065 0.294 -0.379 RESID 151 (T): -0.666 0.161 0.576 2.063 -0.402 -0.961 RESID 152 (E): 2.174 ----- ----- 0.402 0.705 0.178 RESID 153 (N): ----- 0.057 1.692 -0.958 0.794 ----- RESID 154 (G): 2.641 ----- -2.343 2.126 ----- 1.128 RESID 155 (E): 0.278 ----- -1.444 0.196 -0.814 -0.513 RESID 156 (V): 2.345 -0.347 -0.835 2.314 1.949 -0.659 RESID 157 (F): -1.801 ----- 1.432 2.044 0.092 0.301 RESID 158 (L): -7.409 ----- -1.215 -0.926 -0.068 -1.538 RESID 159 (M): -1.333 -0.576 -0.545 0.769 2.589 ----- RESID 160 (G): -1.889 ----- -0.254 1.211 ----- 0.401 RESID 161 (L): 1.467 0.304 0.245 0.906 1.218 -0.469 RESID 162 (V): -1.915 0.165 1.440 0.283 3.268 -0.844 RESID 163 (T): -0.730 -0.129 -0.083 0.882 0.577 -1.137 RESID 164 (E): -0.202 -0.466 0.096 1.395 1.641 -0.076 RESID 165 (R): -1.419 -0.066 0.697 1.353 1.126 0.656 RESID 166 (E): 0.978 -0.266 -1.131 0.350 2.792 -0.247 RESID 167 (A): -1.775 -0.769 0.625 0.441 2.546 -0.511 RESID 168 (K): -2.599 0.036 0.171 1.189 1.225 -0.678 RESID 169 (A): -0.596 0.127 0.201 0.837 1.815 -0.160 RESID 170 (A): -2.633 0.005 -0.508 1.020 0.688 0.557 RESID 171 (A): -2.378 0.108 -0.027 1.214 1.351 -0.415 RESID 172 (D): -1.038 -0.076 0.982 0.719 1.026 0.159 RESID 173 (I): 0.327 -0.210 1.054 3.115 2.836 0.328 RESID 174 (A): -1.831 -0.069 -1.701 1.717 1.747 -0.302 RESID 175 (S): -3.963 ----- -0.390 0.563 0.435 0.176 RESID 176 (R): 0.444 -0.074 -0.209 1.131 1.044 -0.420 RESID 177 (V): 4.057 -0.390 0.404 1.757 0.405 -0.584 RESID 178 (S): 2.530 -0.426 -0.846 2.271 -0.209 0.093 RESID 179 (G): 3.692 ----- 0.042 0.637 ----- -0.080 RESID 180 (V): -0.027 ----- 1.814 2.108 0.736 -0.100 RESID 181 (K): 0.060 -0.039 ----- 0.084 1.734 0.574 RESID 182 (R): -0.358 ----- -1.088 0.692 0.722 -0.181 RESID 183 (V): -1.430 -0.098 0.089 1.652 0.622 0.095 RESID 184 (T): 3.074 ----- 0.543 1.727 1.317 0.116 RESID 185 (T): -6.736 -0.506 -0.978 -0.410 -0.298 0.295 RESID 186 (A): -2.297 -0.181 0.397 0.838 -0.736 -0.077 RESID 187 (F): -2.001 -0.055 0.906 3.585 3.307 0.558 RESID 188 (T): -0.408 0.025 -0.543 2.180 1.491 0.709 RESID 189 (F): -1.533 0.090 0.690 1.038 1.642 0.194 RESID 190 (I): -2.018 -0.070 -0.535 1.381 1.484 -0.497 RESID 191 (K): -2.001 0.329 0.301 -0.024 2.309 -0.257 RESID 192 (G): -2.552 ----- -0.120 1.665 ----- -0.400 RESID 193 (G): -6.140 ----- 0.381 0.737 ----- 0.277 RESID 194 (L): -2.931 -0.369 1.645 2.389 -1.549 0.431 RESID 195 (E): 0.202 -0.105 0.197 0.650 0.763 -0.147 DATA CS_STAT_INFO N RMS: 2.850 ppm Count: 171 Average Difference: 0.257 +/- 2.846 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 172 Average Difference: 0.045 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.905 ppm Count: 170 Average Difference: -0.126 +/- 0.899 ppm DATA CS_STAT_INFO CA RMS: 1.613 ppm Count: 175 Average Difference: -1.135 +/- 1.150 ppm DATA CS_STAT_INFO CB RMS: 1.446 ppm Count: 159 Average Difference: -0.997 +/- 1.052 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 169 Average Difference: -0.013 +/- 0.501 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 21 (A): N 127.789 127.789 130.056 -2.267 RESID 21 (A): HA 4.324 4.324 4.760 -0.436 RESID 21 (A): C 177.168 177.168 177.483 -0.315 RESID 21 (A): CA 53.291 53.291 51.579 1.712 RESID 21 (A): CB 20.155 20.155 18.967 1.188 RESID 21 (A): H 8.335 8.335 8.641 -0.306 RESID 22 (A): N 123.346 123.346 128.073 -4.727 RESID 22 (A): HA 4.288 4.288 4.383 -0.095 RESID 22 (A): C 177.313 177.313 176.748 0.565 RESID 22 (A): CA 53.111 53.111 51.517 1.594 RESID 22 (A): CB 20.474 20.474 18.085 2.389 RESID 22 (A): H 8.067 8.067 8.902 -0.835 RESID 23 (A): N 123.325 123.325 124.079 -0.754 RESID 23 (A): HA 4.290 4.290 4.457 -0.167 RESID 23 (A): C 177.255 177.255 176.618 0.637 RESID 23 (A): CA 53.157 53.157 52.111 1.046 RESID 23 (A): CB 20.565 20.565 18.455 2.110 RESID 23 (A): H 8.222 8.222 7.702 0.520 RESID 24 (V): N 119.719 119.719 123.538 -3.819 RESID 24 (V): HA 3.979 3.979 4.341 -0.362 RESID 24 (V): C 175.486 175.486 175.070 0.416 RESID 24 (V): CA 63.610 63.610 61.618 1.992 RESID 24 (V): CB 33.682 33.682 35.510 -1.828 RESID 24 (V): H 8.024 8.024 7.835 0.189 RESID 25 (V): N 124.681 124.681 126.169 -1.488 RESID 25 (V): HA 4.105 4.105 4.244 -0.139 RESID 25 (V): C 176.474 176.474 176.628 -0.154 RESID 25 (V): CA 62.955 62.955 62.115 0.840 RESID 25 (V): CB 33.800 33.800 31.147 2.653 RESID 25 (V): H 8.163 8.163 8.486 -0.323 RESID 26 (G): N 114.084 114.084 115.222 -1.138 RESID 26 (G): C 173.504 173.504 174.419 -0.915 RESID 26 (G): CA 45.708 45.708 45.381 0.327 RESID 26 (G): H 8.708 8.708 8.670 0.038 RESID 27 (T): N 112.911 112.911 117.934 -5.023 RESID 27 (T): HA 4.278 4.278 4.309 -0.031 RESID 27 (T): C 174.608 174.608 173.566 1.042 RESID 27 (T): CA 62.387 62.387 62.393 -0.006 RESID 27 (T): CB 71.565 71.565 68.762 2.803 RESID 27 (T): H 8.144 8.144 7.609 0.535 RESID 28 (A): N 126.827 126.827 128.864 -2.037 RESID 28 (A): HA 4.361 4.361 4.751 -0.390 RESID 28 (A): C 177.378 177.378 175.837 1.541 RESID 28 (A): CA 53.301 53.301 51.255 2.046 RESID 28 (A): CB 20.067 20.067 20.437 -0.370 RESID 28 (A): H 8.565 8.565 8.520 0.045 RESID 29 (A): N 124.929 124.929 123.312 1.617 RESID 29 (A): HA 4.358 4.358 4.495 -0.137 RESID 29 (A): C 177.686 177.686 176.268 1.418 RESID 29 (A): CA 53.347 53.347 51.952 1.395 RESID 29 (A): CB 20.121 20.121 19.543 0.578 RESID 29 (A): H 8.561 8.561 8.155 0.406 RESID 30 (V): N 119.449 119.449 119.613 -0.164 RESID 30 (V): HA 4.031 4.031 4.340 -0.309 RESID 30 (V): C 176.732 176.732 176.074 0.658 RESID 30 (V): CA 63.739 63.739 62.450 1.289 RESID 30 (V): CB 33.525 33.525 32.059 1.466 RESID 30 (V): H 8.199 8.199 8.223 -0.024 RESID 31 (G): N 113.570 113.570 113.854 -0.284 RESID 31 (G): C 173.927 173.927 173.904 0.023 RESID 31 (G): CA 45.737 45.737 44.128 1.609 RESID 31 (G): H 8.408 8.408 8.349 0.059 RESID 32 (T): N 115.558 115.558 119.346 -3.788 RESID 32 (T): HA 4.390 4.390 4.369 0.021 RESID 32 (T): C 174.286 174.286 175.217 -0.931 RESID 32 (T): CA 62.866 62.866 61.867 0.999 RESID 32 (T): CB 71.394 71.394 69.442 1.952 RESID 32 (T): H 8.159 8.159 8.308 -0.149 RESID 33 (K): N 125.475 125.475 128.915 -3.440 RESID 33 (K): HA 4.385 4.385 4.362 0.023 RESID 33 (K): C 176.047 176.047 175.302 0.745 RESID 33 (K): CA 57.307 57.307 55.702 1.605 RESID 33 (K): CB 34.152 34.152 30.876 3.276 RESID 33 (K): H 8.566 8.566 8.897 -0.331 RESID 34 (A): N 125.792 125.792 122.801 2.991 RESID 34 (A): HA 4.292 4.292 4.523 -0.231 RESID 34 (A): C 177.258 177.258 176.284 0.974 RESID 34 (A): CA 53.174 53.174 51.601 1.573 RESID 34 (A): CB 20.591 20.591 19.957 0.634 RESID 34 (A): H 8.192 8.192 7.623 0.569 RESID 35 (A): N 123.435 123.435 122.838 0.597 RESID 35 (A): HA 4.361 4.361 4.594 -0.233 RESID 35 (A): C 177.752 177.752 176.925 0.827 RESID 35 (A): CA 53.530 53.530 51.946 1.584 RESID 35 (A): CB 20.117 20.117 19.939 0.178 RESID 35 (A): H 8.331 8.331 8.192 0.139 RESID 36 (T): N 113.087 113.087 118.433 -5.346 RESID 36 (T): HA 4.276 4.276 4.548 -0.272 RESID 36 (T): C 174.021 174.021 173.304 0.717 RESID 36 (T): CA 62.599 62.599 62.189 0.410 RESID 36 (T): CB 70.801 70.801 68.803 1.998 RESID 36 (T): H 8.011 8.011 8.319 -0.308 RESID 37 (D): N 124.568 124.568 125.013 -0.445 RESID 37 (D): HA 4.897 4.897 4.985 -0.088 RESID 37 (D): CA 52.826 52.826 51.060 1.766 RESID 37 (D): CB 42.509 42.509 42.475 0.034 RESID 37 (D): H 8.385 8.385 8.019 0.366 RESID 38 (P): HA 4.406 4.406 4.317 0.089 RESID 38 (P): C 177.563 177.563 176.390 1.173 RESID 38 (P): CA 64.966 64.966 63.389 1.577 RESID 38 (P): CB 33.137 33.137 32.000 1.137 RESID 39 (R): N 118.650 118.650 117.246 1.404 RESID 39 (R): HA 4.253 4.253 4.054 0.199 RESID 39 (R): C 177.031 177.031 175.869 1.162 RESID 39 (R): CA 57.624 57.624 56.499 1.125 RESID 39 (R): CB 31.158 31.158 27.155 4.003 RESID 39 (R): H 8.447 8.447 8.247 0.200 RESID 40 (S): N 115.525 115.525 113.646 1.879 RESID 40 (S): HA 4.449 4.449 4.280 0.169 RESID 40 (S): C 174.646 174.646 175.230 -0.584 RESID 40 (S): CA 59.384 59.384 59.361 0.023 RESID 40 (S): CB 64.705 64.705 63.751 0.954 RESID 40 (S): H 8.069 8.069 8.446 -0.377 RESID 41 (V): N 121.035 121.035 119.363 1.672 RESID 41 (V): HA 4.135 4.135 4.222 -0.087 RESID 41 (V): C 176.664 176.664 174.757 1.907 RESID 41 (V): CA 63.497 63.497 61.689 1.808 RESID 41 (V): CB 33.529 33.529 34.189 -0.660 RESID 41 (V): H 7.945 7.945 7.389 0.556 RESID 42 (G): N 111.918 111.918 113.463 -1.545 RESID 42 (G): C 174.263 174.263 174.073 0.190 RESID 42 (G): CA 46.257 46.257 45.335 0.922 RESID 42 (G): H 8.417 8.417 8.454 -0.037 RESID 43 (T): N 114.612 114.612 117.728 -3.116 RESID 43 (T): HA 4.276 4.276 4.405 -0.129 RESID 43 (T): C 174.296 174.296 173.634 0.662 RESID 43 (T): CA 62.747 62.747 62.074 0.673 RESID 43 (T): CB 70.787 70.787 69.165 1.622 RESID 43 (T): H 8.022 8.022 7.949 0.073 RESID 44 (Q): N 123.904 123.904 126.818 -2.914 RESID 44 (Q): HA 4.363 4.363 4.545 -0.182 RESID 44 (Q): C 175.572 175.572 174.161 1.411 RESID 44 (Q): CA 56.331 56.331 55.190 1.141 RESID 44 (Q): CB 30.324 30.324 29.275 1.049 RESID 44 (Q): H 8.449 8.449 8.709 -0.260 RESID 45 (V): N 123.584 123.584 120.984 2.600 RESID 45 (V): HA 4.157 4.157 4.347 -0.190 RESID 45 (V): C 175.015 175.015 174.533 0.482 RESID 45 (V): CA 62.374 62.374 60.899 1.475 RESID 45 (V): CB 34.335 34.335 33.336 0.999 RESID 45 (V): H 8.436 8.436 8.041 0.395 RESID 46 (D): N 125.417 125.417 127.560 -2.143 RESID 46 (D): HA 4.472 4.472 4.842 -0.370 RESID 46 (D): C 175.617 175.617 175.613 0.004 RESID 46 (D): CA 55.283 55.283 52.846 2.437 RESID 46 (D): CB 42.855 42.855 43.773 -0.917 RESID 46 (D): H 8.319 8.319 8.101 0.218 RESID 47 (D): N 122.000 122.000 125.605 -3.605 RESID 47 (D): HA 4.237 4.237 4.403 -0.166 RESID 47 (D): C 177.746 177.746 178.369 -0.623 RESID 47 (D): CA 58.855 58.855 57.738 1.117 RESID 47 (D): CB 41.971 41.971 40.787 1.184 RESID 47 (D): H 8.461 8.461 8.677 -0.216 RESID 48 (G): N 106.617 106.617 107.123 -0.506 RESID 48 (G): C 176.805 176.805 175.973 0.832 RESID 48 (G): CA 48.034 48.034 47.076 0.958 RESID 48 (G): H 8.474 8.474 8.519 -0.045 RESID 49 (T): N 119.992 119.992 120.070 -0.078 RESID 49 (T): HA 3.901 3.901 3.961 -0.060 RESID 49 (T): C 176.215 176.215 176.604 -0.389 RESID 49 (T): CA 67.179 67.179 66.674 0.505 RESID 49 (T): CB 68.770 68.770 68.772 -0.002 RESID 49 (T): H 7.923 7.923 7.987 -0.064 RESID 50 (L): N 123.588 123.588 121.737 1.851 RESID 50 (L): HA 3.935 3.935 4.057 -0.122 RESID 50 (L): C 178.218 178.218 178.631 -0.413 RESID 50 (L): CA 59.300 59.300 58.153 1.147 RESID 50 (L): CB 41.767 41.767 41.290 0.477 RESID 50 (L): H 8.344 8.344 8.428 -0.084 RESID 51 (E): N 117.872 117.872 120.322 -2.450 RESID 51 (E): HA 3.559 3.559 4.003 -0.444 RESID 51 (E): C 178.893 178.893 179.301 -0.408 RESID 51 (E): CA 61.399 61.399 59.923 1.476 RESID 51 (E): CB 29.881 29.881 29.769 0.112 RESID 51 (E): H 8.308 8.308 7.968 0.340 RESID 52 (V): N 119.174 119.174 119.406 -0.232 RESID 52 (V): HA 3.750 3.750 3.678 0.072 RESID 52 (V): C 179.479 179.479 177.833 1.646 RESID 52 (V): CA 67.576 67.576 66.087 1.489 RESID 52 (V): CB 32.675 32.675 30.866 1.808 RESID 52 (V): H 7.759 7.759 8.414 -0.655 RESID 53 (R): N 121.213 121.213 120.813 0.400 RESID 53 (R): HA 4.084 4.084 3.992 0.092 RESID 53 (R): C 180.414 180.414 178.607 1.807 RESID 53 (R): CA 60.850 60.850 60.048 0.802 RESID 53 (R): CB 32.440 32.440 30.285 2.155 RESID 53 (R): H 8.619 8.619 8.301 0.318 RESID 54 (V): N 120.336 120.336 114.960 5.376 RESID 54 (V): HA 3.720 3.720 3.738 -0.018 RESID 54 (V): C 177.448 177.448 177.854 -0.406 RESID 54 (V): CA 67.747 67.747 66.150 1.597 RESID 54 (V): CB 32.504 32.504 31.523 0.981 RESID 54 (V): H 8.789 8.789 8.111 0.678 RESID 55 (N): N 118.616 118.616 119.241 -0.625 RESID 55 (N): HA 4.343 4.343 4.422 -0.079 RESID 55 (N): C 178.677 178.677 177.432 1.245 RESID 55 (N): CA 58.322 58.322 56.363 1.959 RESID 55 (N): CB 39.679 39.679 38.320 1.359 RESID 55 (N): H 8.691 8.691 8.217 0.474 RESID 56 (S): N 115.419 115.419 116.164 -0.745 RESID 56 (S): HA 4.159 4.159 4.229 -0.070 RESID 56 (S): C 176.564 176.564 176.427 0.137 RESID 56 (S): CA 62.591 62.591 61.536 1.055 RESID 56 (S): CB 63.682 63.682 62.743 0.939 RESID 56 (S): H 8.744 8.744 8.617 0.127 RESID 57 (A): N 124.318 124.318 124.342 -0.024 RESID 57 (A): HA 4.107 4.107 4.046 0.061 RESID 57 (A): C 180.741 180.741 179.100 1.641 RESID 57 (A): CA 56.307 56.307 54.758 1.548 RESID 57 (A): CB 19.296 19.296 18.244 1.052 RESID 57 (A): H 7.638 7.638 7.727 -0.089 RESID 58 (L): N 118.543 118.543 118.443 0.100 RESID 58 (L): HA 3.974 3.974 3.862 0.112 RESID 58 (L): C 178.656 178.656 178.615 0.041 RESID 58 (L): CA 59.108 59.108 57.657 1.451 RESID 58 (L): CB 42.838 42.838 42.099 0.739 RESID 58 (L): H 8.392 8.392 7.862 0.530 RESID 59 (S): N 110.851 110.851 110.535 0.316 RESID 59 (S): HA 4.122 4.122 4.244 -0.122 RESID 59 (S): C 174.223 174.223 175.375 -1.152 RESID 59 (S): CA 61.658 61.658 60.362 1.296 RESID 59 (S): CB 64.420 64.420 63.165 1.255 RESID 59 (S): H 7.832 7.832 7.855 -0.023 RESID 60 (K): N 118.073 118.073 121.632 -3.559 RESID 60 (K): HA 4.157 4.157 4.231 -0.074 RESID 60 (K): C 176.340 176.340 176.750 -0.410 RESID 60 (K): CA 57.565 57.565 57.785 -0.220 RESID 60 (K): CB 33.415 33.415 33.130 0.285 RESID 60 (K): H 7.073 7.073 7.428 -0.355 RESID 61 (D): N 121.471 121.471 121.274 0.197 RESID 61 (D): HA 4.697 4.697 4.752 -0.055 RESID 61 (D): C 174.671 174.671 176.091 -1.420 RESID 61 (D): CA 54.534 54.534 54.361 0.173 RESID 61 (D): CB 43.767 43.767 41.330 2.437 RESID 61 (D): H 7.517 7.517 7.871 -0.354 RESID 62 (E): N 125.751 125.751 127.861 -2.110 RESID 62 (E): HA 3.910 3.910 3.853 0.057 RESID 62 (E): C 178.138 178.138 177.642 0.496 RESID 62 (E): CA 60.448 60.448 60.379 0.069 RESID 62 (E): CB 30.782 30.782 29.904 0.878 RESID 62 (E): H 8.682 8.682 8.526 0.156 RESID 63 (Q): N 117.838 117.838 117.342 0.496 RESID 63 (Q): HA 4.121 4.121 4.086 0.035 RESID 63 (Q): C 178.380 178.380 178.157 0.223 RESID 63 (Q): CA 60.271 60.271 58.313 1.958 RESID 63 (Q): CB 29.815 29.815 27.738 2.077 RESID 63 (Q): H 8.064 8.064 8.642 -0.578 RESID 64 (I): N 121.112 121.112 121.353 -0.241 RESID 64 (I): HA 3.428 3.428 3.769 -0.341 RESID 64 (I): C 177.601 177.601 177.359 0.242 RESID 64 (I): CA 67.211 67.211 64.512 2.699 RESID 64 (I): CB 38.348 38.348 38.196 0.152 RESID 64 (I): H 8.421 8.421 7.264 1.157 RESID 65 (K): N 116.289 116.289 118.733 -2.444 RESID 65 (K): HA 4.088 4.088 4.166 -0.078 RESID 65 (K): C 178.269 178.269 178.191 0.078 RESID 65 (K): CA 59.040 59.040 58.556 0.484 RESID 65 (K): CB 33.345 33.345 31.900 1.445 RESID 65 (K): H 8.016 8.016 8.205 -0.189 RESID 66 (K): N 115.520 115.520 120.403 -4.883 RESID 66 (K): HA 4.324 4.324 4.078 0.246 RESID 66 (K): C 178.543 178.543 178.326 0.217 RESID 66 (K): CA 59.184 59.184 59.873 -0.689 RESID 66 (K): CB 35.252 35.252 32.728 2.524 RESID 66 (K): H 7.764 7.764 8.286 -0.522 RESID 67 (E): N 115.048 115.048 115.224 -0.176 RESID 67 (E): HA 4.459 4.459 4.509 -0.050 RESID 67 (E): C 175.334 175.334 175.198 0.136 RESID 67 (E): CA 58.002 58.002 55.638 2.364 RESID 67 (E): CB 33.301 33.301 31.724 1.577 RESID 67 (E): H 8.331 8.331 7.748 0.583 RESID 68 (A): N 119.016 119.016 122.743 -3.727 RESID 68 (A): HA 5.003 5.003 4.603 0.400 RESID 68 (A): C 174.999 174.999 175.314 -0.315 RESID 68 (A): CA 50.847 50.847 51.120 -0.273 RESID 68 (A): CB 23.074 23.074 21.287 1.787 RESID 68 (A): H 7.870 7.870 7.891 -0.021 RESID 69 (R): N 122.196 122.196 122.550 -0.354 RESID 69 (R): HA 4.382 4.382 4.883 -0.501 RESID 69 (R): C 173.247 173.247 174.267 -1.020 RESID 69 (R): CA 56.591 56.591 55.192 1.399 RESID 69 (R): CB 33.540 33.540 31.778 1.762 RESID 69 (R): H 8.562 8.562 8.101 0.461 RESID 70 (I): N 125.388 125.388 123.521 1.867 RESID 70 (I): HA 4.855 4.855 4.414 0.441 RESID 70 (I): C 174.775 174.775 174.954 -0.179 RESID 70 (I): CA 60.378 60.378 60.082 0.296 RESID 70 (I): CB 41.422 41.422 40.988 0.434 RESID 70 (I): H 8.211 8.211 8.451 -0.240 RESID 71 (N): N 126.356 126.356 121.518 4.838 RESID 71 (N): HA 5.169 5.169 5.045 0.124 RESID 71 (N): C 172.962 172.962 174.060 -1.098 RESID 71 (N): CA 52.569 52.569 51.324 1.245 RESID 71 (N): CB 42.743 42.743 41.908 0.835 RESID 71 (N): H 9.211 9.211 9.057 0.154 RESID 72 (V): N 119.007 119.007 118.559 0.448 RESID 72 (V): HA 4.887 4.887 4.515 0.372 RESID 72 (V): C 175.226 175.226 174.883 0.343 RESID 72 (V): CA 61.602 61.602 60.651 0.951 RESID 72 (V): CB 36.098 36.098 33.472 2.626 RESID 72 (V): H 8.300 8.300 8.383 -0.083 RESID 73 (T): N 123.404 123.404 120.983 2.421 RESID 73 (T): HA 4.684 4.684 4.741 -0.057 RESID 73 (T): C 171.621 171.621 172.670 -1.049 RESID 73 (T): CA 62.043 62.043 61.149 0.894 RESID 73 (T): CB 72.668 72.668 71.984 0.684 RESID 73 (T): H 8.601 8.601 8.519 0.082 RESID 74 (A): N 129.797 129.797 127.116 2.681 RESID 74 (A): HA 5.725 5.725 4.991 0.734 RESID 74 (A): C 176.399 176.399 175.186 1.213 RESID 74 (A): CA 50.702 50.702 51.547 -0.845 RESID 74 (A): CB 24.470 24.470 22.198 2.272 RESID 74 (A): H 10.017 10.017 8.581 1.436 RESID 75 (Y): N 119.098 119.098 120.308 -1.210 RESID 75 (Y): HA 4.612 4.612 4.948 -0.336 RESID 75 (Y): C 174.901 174.901 174.493 0.408 RESID 75 (Y): CA 59.532 59.532 57.275 2.257 RESID 75 (Y): CB 41.521 41.521 41.379 0.142 RESID 75 (Y): H 8.929 8.929 8.400 0.529 RESID 76 (Q): N 130.882 130.882 124.349 6.533 RESID 76 (Q): HA 3.727 3.727 3.948 -0.221 RESID 76 (Q): C 176.768 176.768 175.750 1.018 RESID 76 (Q): CA 57.026 57.026 57.258 -0.232 RESID 76 (Q): CB 27.602 27.602 27.594 0.008 RESID 76 (Q): H 10.082 10.082 9.920 0.162 RESID 77 (G): N 106.396 106.396 104.394 2.002 RESID 77 (G): C 173.173 173.173 173.547 -0.374 RESID 77 (G): CA 46.664 46.664 45.204 1.460 RESID 77 (G): H 9.218 9.218 8.374 0.844 RESID 78 (K): N 121.088 121.088 122.571 -1.483 RESID 78 (K): HA 4.891 4.891 4.733 0.158 RESID 78 (K): C 175.585 175.585 175.520 0.065 RESID 78 (K): CA 56.458 56.458 55.110 1.348 RESID 78 (K): CB 33.459 33.459 32.697 0.762 RESID 78 (K): H 7.964 7.964 7.235 0.729 RESID 79 (V): N 122.912 122.912 122.979 -0.067 RESID 79 (V): HA 4.309 4.309 4.381 -0.072 RESID 79 (V): C 172.662 172.662 175.133 -2.471 RESID 79 (V): CA 62.667 62.667 60.497 2.170 RESID 79 (V): CB 35.267 35.267 32.543 2.724 RESID 79 (V): H 8.898 8.898 8.927 -0.029 RESID 80 (L): N 131.036 131.036 129.974 1.062 RESID 80 (L): HA 4.937 4.937 5.244 -0.307 RESID 80 (L): C 174.406 174.406 175.051 -0.645 RESID 80 (L): CA 54.962 54.962 53.917 1.045 RESID 80 (L): CB 45.283 45.283 45.033 0.249 RESID 80 (L): H 9.508 9.508 9.103 0.405 RESID 81 (L): N 124.583 124.583 126.796 -2.213 RESID 81 (L): HA 4.888 4.888 5.206 -0.318 RESID 81 (L): C 174.480 174.480 175.379 -0.899 RESID 81 (L): CA 53.850 53.850 53.495 0.355 RESID 81 (L): CB 44.127 44.127 44.391 -0.264 RESID 81 (L): H 8.364 8.364 9.268 -0.904 RESID 82 (V): N 113.407 113.407 116.355 -2.948 RESID 82 (V): HA 4.131 4.131 5.624 -1.493 RESID 82 (V): C 173.952 173.952 174.929 -0.977 RESID 82 (V): CA 58.973 58.973 59.473 -0.500 RESID 82 (V): CB 35.546 35.546 35.298 0.248 RESID 82 (V): H 8.180 8.180 8.628 -0.448 RESID 83 (G): N 107.677 107.677 111.737 -4.060 RESID 83 (G): C 174.886 174.886 171.502 3.384 RESID 83 (G): CA 44.504 44.504 45.936 -1.432 RESID 83 (G): H 9.662 9.662 8.805 0.857 RESID 84 (Q): N 123.584 123.584 117.961 5.623 RESID 84 (Q): C 174.350 174.350 174.466 -0.116 RESID 84 (Q): CA 56.850 56.850 55.430 1.420 RESID 84 (Q): CB 33.853 33.853 31.849 2.003 RESID 84 (Q): H 9.057 9.057 8.636 0.421 RESID 85 (S): N 114.430 114.430 119.118 -4.688 RESID 85 (S): CA 62.782 62.782 54.840 7.942 RESID 85 (S): CB 67.222 67.222 65.032 2.190 RESID 85 (S): H 8.366 8.366 8.444 -0.078 RESID 86 (P): HA 4.354 4.354 4.346 0.008 RESID 86 (P): C 175.810 175.810 176.078 -0.268 RESID 86 (P): CA 65.003 65.003 63.942 1.061 RESID 86 (P): CB 33.354 33.354 32.100 1.254 RESID 87 (N): N 112.562 112.562 116.865 -4.303 RESID 87 (N): HA 4.898 4.898 4.843 0.055 RESID 87 (N): C 175.699 175.699 174.743 0.956 RESID 87 (N): CA 53.244 53.244 52.421 0.823 RESID 87 (N): CB 42.290 42.290 41.234 1.056 RESID 87 (N): H 7.400 7.400 7.720 -0.320 RESID 88 (A): N 127.024 127.024 127.412 -0.388 RESID 88 (A): HA 4.042 4.042 4.192 -0.150 RESID 88 (A): C 179.540 179.540 178.820 0.720 RESID 88 (A): CA 55.607 55.607 54.612 0.995 RESID 88 (A): CB 19.528 19.528 19.166 0.362 RESID 88 (A): H 9.111 9.111 8.824 0.287 RESID 89 (E): N 120.709 120.709 119.119 1.590 RESID 89 (E): HA 4.060 4.060 3.992 0.068 RESID 89 (E): C 179.667 179.667 178.822 0.845 RESID 89 (E): CA 60.707 60.707 59.659 1.048 RESID 89 (E): CB 29.721 29.721 29.133 0.588 RESID 89 (E): H 8.527 8.527 8.176 0.351 RESID 90 (L): N 119.223 119.223 119.343 -0.120 RESID 90 (L): HA 3.940 3.940 3.999 -0.059 RESID 90 (L): C 178.643 178.643 179.110 -0.467 RESID 90 (L): CA 58.650 58.650 57.499 1.151 RESID 90 (L): CB 41.765 41.765 41.933 -0.168 RESID 90 (L): H 7.949 7.949 7.745 0.204 RESID 91 (S): N 112.668 112.668 115.116 -2.448 RESID 91 (S): HA 3.942 3.942 4.103 -0.161 RESID 91 (S): C 175.678 175.678 176.326 -0.648 RESID 91 (S): CA 61.372 61.372 61.929 -0.557 RESID 91 (S): CB 63.564 63.564 62.677 0.887 RESID 91 (S): H 6.922 6.922 7.539 -0.617 RESID 92 (A): N 122.203 122.203 124.613 -2.410 RESID 92 (A): HA 3.862 3.862 4.081 -0.219 RESID 92 (A): C 180.831 180.831 178.895 1.936 RESID 92 (A): CA 56.045 56.045 55.069 0.976 RESID 92 (A): CB 18.894 18.894 18.141 0.753 RESID 92 (A): H 7.787 7.787 8.697 -0.910 RESID 93 (R): N 120.613 120.613 119.562 1.051 RESID 93 (R): HA 4.026 4.026 4.002 0.024 RESID 93 (R): C 177.924 177.924 178.238 -0.314 RESID 93 (R): CA 60.429 60.429 59.168 1.261 RESID 93 (R): CB 31.583 31.583 30.235 1.348 RESID 93 (R): H 8.112 8.112 8.060 0.052 RESID 94 (A): N 121.200 121.200 121.526 -0.326 RESID 94 (A): HA 3.754 3.754 3.965 -0.211 RESID 94 (A): C 178.440 178.440 179.138 -0.698 RESID 94 (A): CA 56.029 56.029 55.389 0.640 RESID 94 (A): CB 19.176 19.176 18.191 0.985 RESID 94 (A): H 8.101 8.101 8.242 -0.141 RESID 95 (K): N 116.685 116.685 119.095 -2.410 RESID 95 (K): HA 3.641 3.641 3.951 -0.310 RESID 95 (K): C 177.153 177.153 178.650 -1.497 RESID 95 (K): CA 61.094 61.094 59.108 1.986 RESID 95 (K): CB 33.135 33.135 32.229 0.906 RESID 95 (K): H 7.599 7.599 7.925 -0.326 RESID 96 (Q): N 118.337 118.337 117.655 0.682 RESID 96 (Q): HA 3.946 3.946 4.055 -0.109 RESID 96 (Q): C 179.334 179.334 178.626 0.708 RESID 96 (Q): CA 59.940 59.940 58.629 1.312 RESID 96 (Q): CB 29.294 29.294 28.452 0.842 RESID 96 (Q): H 7.754 7.754 7.876 -0.122 RESID 97 (I): N 120.633 120.633 120.242 0.391 RESID 97 (I): C 179.622 179.622 176.870 2.752 RESID 97 (I): CA 66.266 66.266 63.253 3.013 RESID 97 (I): CB 39.275 39.275 37.931 1.344 RESID 97 (I): H 8.566 8.566 8.047 0.519 RESID 98 (A): N 122.084 122.084 122.135 -0.051 RESID 98 (A): HA 3.883 3.883 3.999 -0.116 RESID 98 (A): C 177.663 177.663 179.105 -1.442 RESID 98 (A): CA 56.537 56.537 55.039 1.498 RESID 98 (A): CB 20.412 20.412 19.120 1.292 RESID 98 (A): H 8.268 8.268 7.783 0.485 RESID 99 (M): N 112.053 112.053 114.569 -2.516 RESID 99 (M): HA 3.886 3.886 4.471 -0.585 RESID 99 (M): C 177.095 177.095 177.994 -0.899 RESID 99 (M): CA 58.750 58.750 57.177 1.573 RESID 99 (M): CB 34.591 34.591 33.858 0.734 RESID 100 (G): N 104.372 104.372 109.041 -4.669 RESID 100 (G): C 174.134 174.134 173.903 0.231 RESID 100 (G): CA 45.739 45.739 45.128 0.611 RESID 100 (G): H 7.509 7.509 7.950 -0.441 RESID 101 (V): N 122.787 122.787 123.307 -0.520 RESID 101 (V): HA 3.795 3.795 4.228 -0.433 RESID 101 (V): C 175.927 175.927 174.272 1.655 RESID 101 (V): CA 63.507 63.507 62.066 1.441 RESID 101 (V): CB 32.522 32.522 32.387 0.135 RESID 101 (V): H 7.289 7.289 8.226 -0.937 RESID 102 (D): N 129.235 129.235 127.441 1.794 RESID 102 (D): HA 4.265 4.265 4.709 -0.444 RESID 102 (D): C 175.482 175.482 176.073 -0.591 RESID 102 (D): CA 57.152 57.152 54.315 2.837 RESID 102 (D): CB 41.565 41.565 41.368 0.197 RESID 102 (D): H 8.546 8.546 8.406 0.140 RESID 103 (G): N 113.812 113.812 108.856 4.956 RESID 103 (G): C 173.605 173.605 173.880 -0.275 RESID 103 (G): CA 45.623 45.623 45.821 -0.198 RESID 103 (G): H 8.500 8.500 8.620 -0.120 RESID 104 (A): N 122.115 122.115 122.927 -0.812 RESID 104 (A): HA 4.270 4.270 4.362 -0.092 RESID 104 (A): C 175.845 175.845 177.147 -1.302 RESID 104 (A): CA 52.204 52.204 52.212 -0.008 RESID 104 (A): CB 19.199 19.199 18.882 0.317 RESID 104 (A): H 7.714 7.714 7.771 -0.057 RESID 105 (N): N 123.360 123.360 122.682 0.678 RESID 105 (N): HA 4.791 4.791 4.823 -0.032 RESID 105 (N): C 176.087 176.087 175.359 0.728 RESID 105 (N): CA 55.426 55.426 54.514 0.912 RESID 105 (N): CB 40.684 40.684 40.819 -0.135 RESID 105 (N): H 9.144 9.144 8.790 0.354 RESID 106 (E): N 118.819 118.819 118.327 0.492 RESID 106 (E): HA 4.877 4.877 4.454 0.423 RESID 106 (E): C 174.076 174.076 174.160 -0.084 RESID 106 (E): CA 56.775 56.775 55.168 1.607 RESID 106 (E): CB 34.853 34.853 33.403 1.450 RESID 106 (E): H 7.725 7.725 7.629 0.096 RESID 107 (V): N 122.777 122.777 122.810 -0.033 RESID 107 (V): C 174.360 174.360 173.967 0.393 RESID 107 (V): CA 61.740 61.740 60.917 0.823 RESID 107 (V): CB 35.769 35.769 33.013 2.756 RESID 107 (V): H 8.681 8.681 8.240 0.441 RESID 108 (Y): N 128.545 128.545 127.257 1.288 RESID 108 (Y): C 174.442 174.442 173.866 0.576 RESID 108 (Y): CA 57.327 57.327 56.820 0.507 RESID 108 (Y): CB 40.611 40.611 41.174 -0.563 RESID 108 (Y): H 9.594 9.594 8.754 0.840 RESID 109 (N): N 121.787 121.787 123.209 -1.422 RESID 109 (N): HA 4.892 4.892 5.458 -0.566 RESID 109 (N): C 174.608 174.608 174.286 0.322 RESID 109 (N): CA 52.984 52.984 52.162 0.822 RESID 109 (N): CB 39.208 39.208 40.727 -1.519 RESID 109 (N): H 8.899 8.899 8.730 0.169 RESID 110 (E): N 126.212 126.212 125.328 0.884 RESID 110 (E): C 174.859 174.859 174.608 0.251 RESID 110 (E): CA 54.985 54.985 54.954 0.031 RESID 110 (E): CB 30.059 30.059 31.500 -1.441 RESID 110 (E): H 8.586 8.586 9.040 -0.454 RESID 111 (I): N 120.638 120.638 126.471 -5.833 RESID 111 (I): HA 3.385 3.385 4.812 -1.427 RESID 111 (I): C 177.395 177.395 176.383 1.012 RESID 111 (I): CA 64.041 64.041 58.789 5.252 RESID 111 (I): CB 38.786 38.786 38.279 0.507 RESID 111 (I): H 7.510 7.510 8.770 -1.260 RESID 112 (R): N 128.288 128.288 130.024 -1.736 RESID 112 (R): C 175.255 175.255 174.864 0.391 RESID 112 (R): CA 53.742 53.742 56.341 -2.599 RESID 112 (R): CB 31.351 31.351 29.032 2.319 RESID 112 (R): H 8.382 8.382 9.038 -0.656 RESID 113 (Q): N 121.245 121.245 122.958 -1.713 RESID 113 (Q): HA 4.960 4.960 4.529 0.430 RESID 113 (Q): C 176.722 176.722 175.016 1.706 RESID 113 (Q): CA 56.227 56.227 55.028 1.199 RESID 113 (Q): CB 29.898 29.898 31.201 -1.303 RESID 113 (Q): H 8.565 8.565 8.058 0.507 RESID 114 (G): N 115.185 115.185 113.230 1.955 RESID 114 (G): C 171.061 171.061 173.470 -2.409 RESID 114 (G): CA 45.317 45.317 44.739 0.578 RESID 114 (G): H 8.151 8.151 8.624 -0.473 RESID 115 (Q): N 115.852 115.852 120.998 -5.146 RESID 115 (Q): HA 4.484 4.484 4.768 -0.284 RESID 115 (Q): CA 54.033 54.033 53.492 0.541 RESID 115 (Q): CB 29.558 29.558 29.315 0.243 RESID 115 (Q): H 7.903 7.903 8.607 -0.704 RESID 116 (P): C 177.337 177.337 176.475 0.862 RESID 116 (P): CA 64.336 64.336 62.193 2.143 RESID 116 (P): CB 33.714 33.714 32.418 1.296 RESID 117 (I): N 118.035 118.035 118.060 -0.025 RESID 117 (I): HA 4.245 4.245 4.090 0.155 RESID 117 (I): C 175.481 175.481 176.390 -0.909 RESID 117 (I): CA 62.714 62.714 62.002 0.712 RESID 117 (I): CB 39.312 39.312 38.648 0.664 RESID 117 (I): H 7.235 7.235 8.878 -1.643 RESID 118 (G): N 106.683 106.683 104.616 2.067 RESID 118 (G): C 174.367 174.367 173.795 0.572 RESID 118 (G): CA 44.869 44.869 44.758 0.111 RESID 118 (G): H 8.117 8.117 7.507 0.610 RESID 119 (L): N 118.761 118.761 119.742 -0.981 RESID 119 (L): HA 4.072 4.072 4.180 -0.108 RESID 119 (L): C 180.666 180.666 178.312 2.354 RESID 119 (L): CA 58.816 58.816 57.313 1.503 RESID 119 (L): CB 43.027 43.027 41.677 1.350 RESID 119 (L): H 8.388 8.388 8.437 -0.049 RESID 120 (G): N 109.088 109.088 106.195 2.893 RESID 120 (G): C 177.039 177.039 176.343 0.696 RESID 120 (G): CA 47.986 47.986 46.494 1.492 RESID 120 (G): H 8.921 8.921 8.298 0.623 RESID 121 (E): N 123.826 123.826 122.579 1.247 RESID 121 (E): HA 4.127 4.127 4.062 0.065 RESID 121 (E): C 178.795 178.795 178.644 0.151 RESID 121 (E): CA 60.744 60.744 58.683 2.061 RESID 121 (E): CB 30.620 30.620 28.714 1.906 RESID 121 (E): H 8.173 8.173 8.639 -0.466 RESID 122 (A): N 122.626 122.626 122.549 0.077 RESID 122 (A): HA 4.205 4.205 4.048 0.157 RESID 122 (A): C 180.721 180.721 179.713 1.008 RESID 122 (A): CA 56.059 56.059 55.143 0.916 RESID 122 (A): CB 19.080 19.080 18.402 0.678 RESID 122 (A): H 8.443 8.443 7.725 0.718 RESID 123 (S): N 114.755 114.755 113.976 0.779 RESID 123 (S): HA 4.381 4.381 4.144 0.237 RESID 123 (S): C 177.353 177.353 176.426 0.927 RESID 123 (S): CA 62.656 62.656 61.797 0.859 RESID 123 (S): CB 63.438 63.438 62.527 0.911 RESID 123 (S): H 8.349 8.349 7.667 0.682 RESID 124 (N): N 122.791 122.791 120.919 1.872 RESID 124 (N): HA 4.669 4.669 4.744 -0.075 RESID 124 (N): C 176.973 176.973 177.075 -0.102 RESID 124 (N): CA 57.570 57.570 56.278 1.292 RESID 124 (N): CB 39.520 39.520 39.045 0.475 RESID 124 (N): H 7.759 7.759 7.925 -0.166 RESID 125 (D): N 121.109 121.109 120.878 0.231 RESID 125 (D): HA 4.448 4.448 4.342 0.106 RESID 125 (D): C 178.314 178.314 178.488 -0.174 RESID 125 (D): CA 58.905 58.905 57.760 1.145 RESID 125 (D): CB 40.895 40.895 40.858 0.037 RESID 125 (D): H 8.176 8.176 8.737 -0.561 RESID 126 (T): N 115.915 115.915 115.894 0.021 RESID 126 (T): HA 3.987 3.987 4.160 -0.173 RESID 126 (T): C 176.741 176.741 176.336 0.405 RESID 126 (T): CA 67.650 67.650 66.442 1.208 RESID 126 (T): CB 69.683 69.683 68.858 0.826 RESID 126 (T): H 7.896 7.896 7.547 0.349 RESID 127 (W): N 124.991 124.991 125.202 -0.211 RESID 127 (W): HA 4.431 4.431 4.334 0.097 RESID 127 (W): C 178.246 178.246 178.020 0.226 RESID 127 (W): CA 61.962 61.962 61.126 0.836 RESID 127 (W): CB 29.875 29.875 29.155 0.720 RESID 127 (W): H 7.885 7.885 7.892 -0.007 RESID 128 (I): N 121.564 121.564 119.437 2.127 RESID 128 (I): HA 3.294 3.294 3.197 0.097 RESID 128 (I): C 177.992 177.992 178.138 -0.146 RESID 128 (I): CA 67.452 67.452 65.245 2.207 RESID 128 (I): CB 38.461 38.461 37.738 0.723 RESID 128 (I): H 8.767 8.767 8.753 0.014 RESID 129 (T): N 118.077 118.077 116.438 1.639 RESID 129 (T): HA 3.450 3.450 3.912 -0.462 RESID 129 (T): C 175.846 175.846 176.599 -0.753 RESID 129 (T): CA 68.366 68.366 67.414 0.952 RESID 129 (T): CB 69.176 69.176 68.588 0.588 RESID 129 (T): H 8.748 8.748 8.315 0.433 RESID 130 (T): N 116.905 116.905 117.921 -1.016 RESID 130 (T): HA 3.783 3.783 4.023 -0.240 RESID 130 (T): C 176.583 176.583 175.982 0.601 RESID 130 (T): CA 67.805 67.805 67.530 0.275 RESID 130 (T): CB 69.648 69.648 68.789 0.859 RESID 130 (T): H 8.059 8.059 7.877 0.182 RESID 131 (K): N 124.221 124.221 122.405 1.816 RESID 131 (K): HA 3.904 3.904 4.020 -0.116 RESID 131 (K): C 179.483 179.483 178.884 0.599 RESID 131 (K): CA 59.847 59.847 59.501 0.346 RESID 131 (K): CB 32.891 32.891 31.820 1.071 RESID 131 (K): H 8.146 8.146 7.822 0.324 RESID 132 (V): N 120.235 120.235 115.881 4.354 RESID 132 (V): HA 3.349 3.349 3.639 -0.290 RESID 132 (V): C 178.101 178.101 177.727 0.374 RESID 132 (V): CA 68.299 68.299 65.731 2.568 RESID 132 (V): CB 32.609 32.609 30.937 1.672 RESID 132 (V): H 9.176 9.176 8.224 0.952 RESID 133 (R): N 117.544 117.544 121.067 -3.523 RESID 133 (R): HA 3.797 3.797 3.903 -0.106 RESID 133 (R): C 178.925 178.925 178.540 0.385 RESID 133 (R): CA 61.552 61.552 60.159 1.393 RESID 133 (R): CB 31.128 31.128 29.935 1.193 RESID 133 (R): H 8.690 8.690 8.060 0.630 RESID 134 (S): N 113.254 113.254 115.476 -2.222 RESID 134 (S): HA 4.210 4.210 4.104 0.106 RESID 134 (S): C 176.870 176.870 177.234 -0.364 RESID 134 (S): CA 62.751 62.751 62.058 0.693 RESID 134 (S): CB 63.623 63.623 62.672 0.951 RESID 134 (S): H 8.074 8.074 8.367 -0.293 RESID 135 (Q): N 120.359 120.359 119.943 0.416 RESID 135 (Q): HA 4.130 4.130 4.098 0.032 RESID 135 (Q): C 179.464 179.464 178.772 0.692 RESID 135 (Q): CA 58.853 58.853 58.514 0.339 RESID 135 (Q): CB 29.922 29.922 29.000 0.922 RESID 135 (Q): H 7.944 7.944 8.068 -0.124 RESID 136 (L): N 120.435 120.435 122.074 -1.639 RESID 136 (L): C 178.802 178.802 179.689 -0.887 RESID 136 (L): CA 59.153 59.153 58.350 0.803 RESID 136 (L): CB 42.362 42.362 42.041 0.321 RESID 136 (L): H 8.456 8.456 8.485 -0.029 RESID 137 (L): N 116.989 116.989 116.707 0.282 RESID 137 (L): HA 4.189 4.189 4.114 0.075 RESID 137 (L): C 178.647 178.647 177.894 0.753 RESID 137 (L): CA 58.269 58.269 57.037 1.232 RESID 137 (L): CB 43.184 43.184 41.456 1.728 RESID 137 (L): H 7.714 7.714 8.463 -0.749 RESID 138 (T): N 107.380 107.380 109.217 -1.837 RESID 138 (T): HA 4.276 4.276 4.131 0.145 RESID 138 (T): C 174.668 174.668 175.379 -0.711 RESID 138 (T): CA 63.230 63.230 63.698 -0.468 RESID 138 (T): CB 70.329 70.329 68.806 1.523 RESID 138 (T): H 7.450 7.450 7.366 0.084 RESID 139 (S): N 115.703 115.703 119.902 -4.199 RESID 139 (S): HA 4.486 4.486 4.317 0.169 RESID 139 (S): C 175.546 175.546 174.971 0.575 RESID 139 (S): CA 58.670 58.670 59.428 -0.758 RESID 139 (S): CB 65.182 65.182 63.651 1.530 RESID 139 (S): H 7.221 7.221 7.566 -0.345 RESID 140 (D): N 126.239 126.239 126.802 -0.563 RESID 140 (D): HA 4.566 4.566 4.414 0.152 RESID 140 (D): C 176.755 176.755 176.627 0.128 RESID 140 (D): CA 56.569 56.569 55.978 0.591 RESID 140 (D): CB 41.422 41.422 40.960 0.462 RESID 140 (D): H 8.824 8.824 8.814 0.010 RESID 141 (L): N 117.979 117.979 118.833 -0.854 RESID 141 (L): HA 4.225 4.225 4.319 -0.094 RESID 141 (L): C 176.879 176.879 176.900 -0.021 RESID 141 (L): CA 56.843 56.843 54.916 1.927 RESID 141 (L): CB 44.608 44.608 41.826 2.782 RESID 141 (L): H 8.134 8.134 7.559 0.575 RESID 142 (V): N 112.212 112.212 113.324 -1.112 RESID 142 (V): HA 4.456 4.456 4.441 0.015 RESID 142 (V): C 175.487 175.487 174.557 0.930 RESID 142 (V): CA 61.586 61.586 59.569 2.017 RESID 142 (V): CB 34.917 34.917 34.754 0.163 RESID 142 (V): H 7.050 7.050 7.171 -0.121 RESID 143 (K): N 125.343 125.343 121.710 3.633 RESID 143 (K): C 177.272 177.272 178.025 -0.753 RESID 143 (K): CA 57.832 57.832 55.158 2.674 RESID 143 (K): CB 33.036 33.036 33.903 -0.867 RESID 143 (K): H 8.486 8.486 8.665 -0.179 RESID 144 (S): N 119.014 119.014 121.070 -2.056 RESID 144 (S): C 175.271 175.271 175.563 -0.292 RESID 144 (S): CA 61.452 61.452 61.024 0.428 RESID 144 (S): CB 63.947 63.947 62.887 1.060 RESID 144 (S): H 8.516 8.516 8.947 -0.431 RESID 145 (S): N 115.671 115.671 115.419 0.252 RESID 145 (S): HA 4.371 4.371 4.593 -0.222 RESID 145 (S): C 174.636 174.636 174.501 0.135 RESID 145 (S): CA 60.795 60.795 58.762 2.033 RESID 145 (S): CB 64.536 64.536 62.668 1.868 RESID 145 (S): H 8.111 8.111 8.428 -0.317 RESID 146 (N): N 120.680 120.680 120.643 0.037 RESID 146 (N): HA 4.924 4.924 4.659 0.265 RESID 146 (N): C 173.188 173.188 173.502 -0.314 RESID 146 (N): CA 53.982 53.982 54.456 -0.474 RESID 146 (N): CB 39.738 39.738 39.429 0.309 RESID 146 (N): H 8.301 8.301 7.619 0.682 RESID 147 (V): N 117.770 117.770 118.713 -0.943 RESID 147 (V): HA 4.583 4.583 4.632 -0.049 RESID 147 (V): C 174.671 174.671 173.758 0.913 RESID 147 (V): CA 62.228 62.228 60.620 1.608 RESID 147 (V): CB 35.257 35.257 34.640 0.617 RESID 147 (V): H 7.519 7.519 7.241 0.278 RESID 148 (K): N 128.488 128.488 129.773 -1.285 RESID 148 (K): HA 4.608 4.608 4.753 -0.145 RESID 148 (K): C 174.586 174.586 174.480 0.106 RESID 148 (K): CA 55.919 55.919 54.661 1.258 RESID 148 (K): CB 35.958 35.958 33.037 2.921 RESID 148 (K): H 8.852 8.852 9.059 -0.207 RESID 149 (V): N 124.716 124.716 127.786 -3.070 RESID 149 (V): HA 4.738 4.738 5.100 -0.362 RESID 149 (V): C 175.194 175.194 175.628 -0.434 RESID 149 (V): CA 61.916 61.916 60.953 0.963 RESID 149 (V): CB 35.831 35.831 34.044 1.787 RESID 149 (V): H 8.398 8.398 8.610 -0.212 RESID 150 (T): N 122.209 122.209 123.214 -1.005 RESID 150 (T): HA 4.481 4.481 4.618 -0.137 RESID 150 (T): C 171.249 171.249 172.705 -1.456 RESID 150 (T): CA 62.736 62.736 60.882 1.854 RESID 150 (T): CB 72.174 72.174 71.151 1.023 RESID 150 (T): H 8.568 8.568 8.933 -0.365 RESID 151 (T): N 123.096 123.096 123.064 0.032 RESID 151 (T): HA 5.444 5.444 4.754 0.690 RESID 151 (T): C 173.987 173.987 173.423 0.564 RESID 151 (T): CA 63.147 63.147 60.778 2.369 RESID 151 (T): CB 70.199 70.199 70.204 -0.005 RESID 151 (T): H 7.918 7.918 8.897 -0.979 RESID 152 (E): N 126.410 126.410 123.974 2.436 RESID 152 (E): CA 55.349 55.349 54.850 0.499 RESID 152 (E): CB 34.084 34.084 33.719 0.365 RESID 152 (E): H 9.248 9.248 8.717 0.531 RESID 153 (N): HA 4.427 4.427 4.291 0.136 RESID 153 (N): C 176.914 176.914 175.624 1.290 RESID 153 (N): CA 53.304 53.304 56.101 -2.797 RESID 153 (N): CB 38.376 38.376 37.773 0.603 RESID 154 (G): N 105.279 105.279 107.042 -1.763 RESID 154 (G): C 170.905 170.905 172.615 -1.710 RESID 154 (G): CA 46.791 46.791 45.095 1.696 RESID 154 (G): H 9.426 9.426 8.043 1.383 RESID 155 (E): N 122.830 122.830 121.003 1.827 RESID 155 (E): C 173.770 173.770 174.860 -1.090 RESID 155 (E): CA 55.292 55.292 53.777 1.515 RESID 155 (E): CB 31.208 31.208 32.414 -1.206 RESID 155 (E): H 7.742 7.742 8.439 -0.697 RESID 156 (V): N 127.366 127.366 121.913 5.453 RESID 156 (V): HA 4.357 4.357 4.271 0.086 RESID 156 (V): C 173.759 173.759 174.482 -0.723 RESID 156 (V): CA 62.607 62.607 59.862 2.745 RESID 156 (V): CB 34.441 34.441 32.999 1.442 RESID 156 (V): H 8.452 8.452 8.873 -0.421 RESID 157 (F): N 125.804 125.804 123.459 2.345 RESID 157 (F): C 175.407 175.407 174.421 0.986 RESID 157 (F): CA 56.953 56.953 55.361 1.592 RESID 157 (F): CB 42.634 42.634 41.876 0.758 RESID 157 (F): H 9.672 9.672 8.428 1.244 RESID 158 (L): N 119.140 119.140 119.214 -0.074 RESID 158 (L): C 174.102 174.102 175.139 -1.037 RESID 158 (L): CA 53.165 53.165 52.858 0.307 RESID 158 (L): CB 46.561 46.561 45.150 1.411 RESID 158 (L): H 7.509 7.509 8.791 -1.282 RESID 159 (M): N 119.471 119.471 119.858 -0.387 RESID 159 (M): HA 4.143 4.143 4.663 -0.520 RESID 159 (M): C 173.915 173.915 174.501 -0.586 RESID 159 (M): CA 54.937 54.937 54.659 0.278 RESID 159 (M): CB 39.588 39.588 37.377 2.211 RESID 160 (G): N 108.581 108.581 108.055 0.526 RESID 160 (G): C 171.109 171.109 171.627 -0.518 RESID 160 (G): CA 45.663 45.663 44.204 1.459 RESID 160 (G): H 8.259 8.259 7.867 0.392 RESID 161 (L): N 124.573 124.573 122.081 2.492 RESID 161 (L): HA 5.339 5.339 4.582 0.757 RESID 161 (L): C 175.915 175.915 175.854 0.061 RESID 161 (L): CA 55.199 55.199 54.318 0.881 RESID 161 (L): CB 44.401 44.401 42.679 1.722 RESID 161 (L): H 7.557 7.557 7.975 -0.418 RESID 162 (V): N 116.068 116.068 117.789 -1.721 RESID 162 (V): HA 4.872 4.872 4.733 0.139 RESID 162 (V): C 176.196 176.196 174.996 1.200 RESID 162 (V): CA 59.465 59.465 59.459 0.006 RESID 162 (V): CB 38.054 38.054 35.251 2.803 RESID 162 (V): H 8.074 8.074 8.754 -0.680 RESID 163 (T): N 110.506 110.506 111.703 -1.197 RESID 163 (T): HA 4.904 4.904 4.646 0.258 RESID 163 (T): C 176.154 176.154 175.777 0.377 RESID 163 (T): CA 61.435 61.435 61.185 0.250 RESID 163 (T): CB 72.267 72.267 70.140 2.127 RESID 163 (T): H 8.404 8.404 9.505 -1.101 RESID 164 (E): N 120.861 120.861 121.069 -0.208 RESID 164 (E): HA 3.834 3.834 4.065 -0.231 RESID 164 (E): C 179.011 179.011 179.094 -0.083 RESID 164 (E): CA 61.681 61.681 60.307 1.374 RESID 164 (E): CB 30.191 30.191 29.052 1.139 RESID 164 (E): H 9.096 9.096 8.435 0.661 RESID 165 (R): N 118.341 118.341 118.584 -0.243 RESID 165 (R): HA 4.021 4.021 4.060 -0.039 RESID 165 (R): C 179.511 179.511 178.819 0.692 RESID 165 (R): CA 60.433 60.433 59.556 0.877 RESID 165 (R): CB 31.087 31.087 29.959 1.128 RESID 165 (R): H 8.291 8.291 7.782 0.509 RESID 166 (E): N 121.042 121.042 119.476 1.566 RESID 166 (E): HA 3.788 3.788 4.102 -0.314 RESID 166 (E): C 177.706 177.706 178.909 -1.203 RESID 166 (E): CA 59.949 59.949 59.224 0.725 RESID 166 (E): CB 31.872 31.872 29.308 2.564 RESID 166 (E): H 7.553 7.553 7.776 -0.223 RESID 167 (A): N 120.640 120.640 123.437 -2.797 RESID 167 (A): HA 3.272 3.272 4.026 -0.754 RESID 167 (A): C 180.024 180.024 179.468 0.556 RESID 167 (A): CA 55.641 55.641 55.663 -0.022 RESID 167 (A): CB 21.064 21.064 18.546 2.518 RESID 167 (A): H 8.259 8.259 8.841 -0.582 RESID 168 (K): N 117.065 117.065 118.955 -1.890 RESID 168 (K): HA 3.973 3.973 4.095 -0.122 RESID 168 (K): C 178.704 178.704 178.833 -0.129 RESID 168 (K): CA 59.996 59.996 59.323 0.673 RESID 168 (K): CB 33.356 33.356 32.564 0.792 RESID 168 (K): H 7.535 7.535 8.321 -0.786 RESID 169 (A): N 120.746 120.746 121.803 -1.057 RESID 169 (A): HA 4.188 4.188 4.126 0.062 RESID 169 (A): C 179.694 179.694 179.408 0.286 RESID 169 (A): CA 55.795 55.795 55.045 0.750 RESID 169 (A): CB 19.795 19.795 18.075 1.720 RESID 169 (A): H 7.580 7.580 7.933 -0.353 RESID 170 (A): N 118.980 118.980 121.664 -2.684 RESID 170 (A): HA 3.865 3.865 3.898 -0.033 RESID 170 (A): C 178.507 178.507 179.118 -0.611 RESID 170 (A): CA 56.023 56.023 55.112 0.911 RESID 170 (A): CB 19.204 19.204 18.503 0.701 RESID 170 (A): H 8.769 8.769 8.335 0.434 RESID 171 (A): N 118.298 118.298 120.687 -2.389 RESID 171 (A): HA 3.869 3.869 3.971 -0.102 RESID 171 (A): C 179.203 179.203 179.218 -0.015 RESID 171 (A): CA 56.351 56.351 55.059 1.292 RESID 171 (A): CB 19.188 19.188 18.386 0.802 RESID 171 (A): H 7.925 7.925 8.212 -0.287 RESID 172 (D): N 118.848 118.848 119.741 -0.893 RESID 172 (D): HA 4.239 4.239 4.374 -0.135 RESID 172 (D): C 179.525 179.525 178.551 0.974 RESID 172 (D): CA 58.445 58.445 57.728 0.717 RESID 172 (D): CB 42.059 42.059 40.991 1.068 RESID 172 (D): H 8.117 8.117 8.077 0.040 RESID 173 (I): N 120.033 120.033 119.246 0.787 RESID 173 (I): HA 3.509 3.509 3.678 -0.169 RESID 173 (I): C 179.201 179.201 178.205 0.996 RESID 173 (I): CA 66.398 66.398 63.679 2.719 RESID 173 (I): CB 39.670 39.670 36.867 2.803 RESID 173 (I): H 8.240 8.240 8.179 0.061 RESID 174 (A): N 120.173 120.173 121.597 -1.424 RESID 174 (A): HA 3.886 3.886 4.000 -0.114 RESID 174 (A): C 177.672 177.672 179.234 -1.562 RESID 174 (A): CA 56.380 56.380 54.564 1.816 RESID 174 (A): CB 20.197 20.197 18.461 1.736 RESID 174 (A): H 8.197 8.197 8.267 -0.070 RESID 175 (S): N 108.010 108.010 111.714 -3.704 RESID 175 (S): C 174.965 174.965 175.310 -0.345 RESID 175 (S): CA 61.762 61.762 60.873 0.889 RESID 175 (S): CB 64.079 64.079 63.871 0.208 RESID 175 (S): H 7.974 7.974 7.559 0.415 RESID 176 (R): N 119.407 119.407 119.147 0.260 RESID 176 (R): HA 4.356 4.356 4.447 -0.091 RESID 176 (R): C 176.356 176.356 176.594 -0.238 RESID 176 (R): CA 57.232 57.232 55.990 1.242 RESID 176 (R): CB 31.991 31.991 30.874 1.117 RESID 176 (R): H 7.106 7.106 7.526 -0.420 RESID 177 (V): N 123.370 123.370 118.937 4.433 RESID 177 (V): HA 3.813 3.813 4.258 -0.445 RESID 177 (V): C 176.045 176.045 175.578 0.467 RESID 177 (V): CA 64.456 64.456 61.172 3.284 RESID 177 (V): CB 32.353 32.353 32.383 -0.030 RESID 177 (V): H 7.164 7.164 7.564 -0.400 RESID 178 (S): N 124.502 124.502 122.182 2.320 RESID 178 (S): HA 4.134 4.134 4.405 -0.271 RESID 178 (S): C 174.839 174.839 175.277 -0.438 RESID 178 (S): CA 61.111 61.111 59.516 1.595 RESID 178 (S): CB 63.956 63.956 63.340 0.616 RESID 178 (S): H 8.614 8.614 8.580 0.034 RESID 179 (G): N 113.033 113.033 110.432 2.601 RESID 179 (G): C 174.218 174.218 174.006 0.212 RESID 179 (G): CA 45.624 45.624 44.557 1.067 RESID 179 (G): H 8.641 8.641 8.590 0.051 RESID 180 (V): N 120.308 120.308 123.110 -2.802 RESID 180 (V): C 177.308 177.308 175.555 1.753 RESID 180 (V): CA 65.359 65.359 62.998 2.361 RESID 180 (V): CB 33.044 33.044 30.677 2.367 RESID 180 (V): H 7.420 7.420 7.386 0.034 RESID 181 (K): N 128.378 128.378 128.400 -0.022 RESID 181 (K): HA 4.248 4.248 4.447 -0.199 RESID 181 (K): CA 58.138 58.138 57.415 0.723 RESID 181 (K): CB 35.204 35.204 33.857 1.347 RESID 181 (K): H 9.219 9.219 8.555 0.664 RESID 182 (R): N 116.903 116.903 119.947 -3.044 RESID 182 (R): C 172.453 172.453 173.680 -1.227 RESID 182 (R): CA 56.369 56.369 55.602 0.767 RESID 182 (R): CB 34.045 34.045 33.531 0.514 RESID 182 (R): H 7.368 7.368 7.947 -0.579 RESID 183 (V): N 124.241 124.241 125.300 -1.059 RESID 183 (V): HA 4.788 4.788 5.283 -0.495 RESID 183 (V): C 174.415 174.415 175.486 -1.071 RESID 183 (V): CA 61.776 61.776 59.313 2.463 RESID 183 (V): CB 35.232 35.232 35.419 -0.187 RESID 183 (V): H 8.585 8.585 8.562 0.023 RESID 184 (T): N 127.394 127.394 126.131 1.263 RESID 184 (T): C 173.659 173.659 173.364 0.295 RESID 184 (T): CA 62.080 62.080 61.423 0.657 RESID 184 (T): CB 70.757 70.757 70.266 0.491 RESID 184 (T): H 9.265 9.265 9.275 -0.010 RESID 185 (T): N 116.034 116.034 122.152 -6.118 RESID 185 (T): HA 4.295 4.295 4.673 -0.378 RESID 185 (T): C 172.793 172.793 173.086 -0.293 RESID 185 (T): CA 60.672 60.672 61.052 -0.380 RESID 185 (T): CB 70.517 70.517 69.853 0.664 RESID 185 (T): H 8.778 8.778 8.620 0.158 RESID 186 (A): N 128.899 128.899 130.595 -1.696 RESID 186 (A): HA 4.511 4.511 4.195 0.316 RESID 186 (A): C 176.369 176.369 176.075 0.294 RESID 186 (A): CA 51.345 51.345 50.680 0.665 RESID 186 (A): CB 18.315 18.315 18.764 -0.449 RESID 186 (A): H 8.417 8.417 7.941 0.476 RESID 187 (F): N 119.217 119.217 123.618 -4.401 RESID 187 (F): HA 4.752 4.752 4.387 0.365 RESID 187 (F): C 175.942 175.942 175.085 0.857 RESID 187 (F): CA 58.675 58.675 56.782 1.893 RESID 187 (F): CB 41.500 41.500 38.305 3.195 RESID 187 (F): H 8.001 8.001 6.783 1.218 RESID 188 (T): N 118.642 118.642 117.288 1.354 RESID 188 (T): HA 4.321 4.321 4.329 -0.008 RESID 188 (T): C 172.658 172.658 172.963 -0.305 RESID 188 (T): CA 62.719 62.719 60.700 2.019 RESID 188 (T): CB 71.311 71.311 70.434 0.876 RESID 188 (T): H 8.827 8.827 7.797 1.030 RESID 189 (F): N 123.641 123.641 125.240 -1.599 RESID 189 (F): HA 5.586 5.586 5.719 -0.133 RESID 189 (F): C 177.333 177.333 176.325 1.008 RESID 189 (F): CA 57.927 57.927 54.852 3.075 RESID 189 (F): CB 40.986 40.986 40.105 0.881 RESID 189 (F): H 8.584 8.584 8.495 0.089 RESID 190 (I): N 123.187 123.187 126.385 -3.198 RESID 190 (I): HA 4.072 4.072 4.082 -0.010 RESID 190 (I): C 175.978 175.978 176.749 -0.771 RESID 190 (I): CA 61.931 61.931 61.896 0.035 RESID 190 (I): CB 40.896 40.896 37.823 3.073 RESID 190 (I): H 8.158 8.158 8.857 -0.699 RESID 191 (K): N 126.625 126.625 126.791 -0.166 RESID 191 (K): HA 4.395 4.395 3.950 0.445 RESID 191 (K): C 176.830 176.830 175.597 1.233 RESID 191 (K): CA 57.262 57.262 58.175 -0.913 RESID 191 (K): CB 34.168 34.168 30.818 3.350 RESID 191 (K): H 8.556 8.556 9.001 -0.445 RESID 192 (G): N 110.452 110.452 106.715 3.737 RESID 192 (G): C 174.485 174.485 175.020 -0.535 RESID 192 (G): CA 46.216 46.216 45.506 0.710 RESID 192 (G): H 8.496 8.496 8.138 0.358 RESID 193 (G): N 109.018 109.018 109.684 -0.666 RESID 193 (G): C 174.313 174.313 174.628 -0.315 RESID 193 (G): CA 46.237 46.237 45.594 0.642 RESID 193 (G): H 8.408 8.408 8.431 -0.023 RESID 194 (L): N 121.462 121.462 124.763 -3.301 RESID 194 (L): HA 4.305 4.305 4.380 -0.075 RESID 194 (L): C 177.477 177.477 176.607 0.870 RESID 194 (L): CA 56.150 56.150 54.385 1.765 RESID 194 (L): CB 43.316 43.316 40.995 2.321 RESID 194 (L): H 8.191 8.191 7.557 0.634 RESID 195 (E): N 121.232 121.232 124.764 -3.532 RESID 195 (E): HA 4.178 4.178 4.247 -0.069 RESID 195 (E): C 176.233 176.233 176.334 -0.101 RESID 195 (E): CA 57.534 57.534 56.260 1.274 RESID 195 (E): CB 31.060 31.060 30.443 0.617 RESID 195 (E): H 8.495 8.495 8.432 0.063 N HA C CA CB H RESID 22 (A): -4.727 -0.095 0.565 1.594 2.389 -0.835 RESID 23 (A): -0.754 -0.167 0.637 1.046 2.110 0.520 RESID 24 (V): -3.819 -0.362 0.416 1.992 -1.828 0.189 RESID 25 (V): -1.488 -0.139 -0.154 0.840 2.653 -0.323 RESID 26 (G): -1.138 ----- -0.915 0.327 ----- 0.038 RESID 27 (T): -5.023 -0.031 1.042 -0.006 2.803 0.535 RESID 28 (A): -2.037 -0.390 1.541 2.046 -0.370 0.045 RESID 29 (A): 1.617 -0.137 1.418 1.395 0.578 0.406 RESID 30 (V): -0.164 -0.309 0.658 1.289 1.466 -0.024 RESID 31 (G): -0.284 ----- 0.023 1.609 ----- 0.059 RESID 32 (T): -3.788 0.021 -0.931 0.999 1.952 -0.149 RESID 33 (K): -3.440 0.023 0.745 1.605 3.276 -0.331 RESID 34 (A): 2.991 -0.231 0.974 1.573 0.634 0.569 RESID 35 (A): 0.597 -0.233 0.827 1.584 0.178 0.139 RESID 36 (T): -5.346 -0.272 0.717 0.410 1.998 -0.308 RESID 37 (D): -0.445 -0.088 ----- 1.766 0.034 0.366 RESID 38 (P): ----- 0.089 1.173 1.577 1.137 ----- RESID 39 (R): 1.404 0.199 1.162 1.125 4.003 0.200 RESID 40 (S): 1.879 0.169 -0.584 0.023 0.954 -0.377 RESID 41 (V): 1.672 -0.087 1.907 1.808 -0.660 0.556 RESID 42 (G): -1.545 ----- 0.190 0.922 ----- -0.037 RESID 43 (T): -3.116 -0.129 0.662 0.673 1.622 0.073 RESID 44 (Q): -2.914 -0.182 1.411 1.141 1.049 -0.260 RESID 45 (V): 2.600 -0.190 0.482 1.475 0.999 0.395 RESID 46 (D): -2.143 -0.370 0.004 2.437 -0.917 0.218 RESID 47 (D): -3.605 -0.166 -0.623 1.117 1.184 -0.216 RESID 48 (G): -0.506 ----- 0.832 0.958 ----- -0.045 RESID 49 (T): -0.078 -0.060 -0.389 0.505 -0.002 -0.064 RESID 50 (L): 1.851 -0.122 -0.413 1.147 0.477 -0.084 RESID 51 (E): -2.450 -0.444 -0.408 1.476 0.112 0.340 RESID 52 (V): -0.232 0.072 1.646 1.489 1.808 -0.655 RESID 53 (R): 0.400 0.092 1.807 0.802 2.155 0.318 RESID 54 (V): 5.376 -0.018 -0.406 1.597 0.981 0.678 RESID 55 (N): -0.625 -0.079 1.245 1.959 1.359 0.474 RESID 56 (S): -0.745 -0.070 0.137 1.055 0.939 0.127 RESID 57 (A): -0.024 0.061 1.641 1.548 1.052 -0.089 RESID 58 (L): 0.100 0.112 0.041 1.451 0.739 0.530 RESID 59 (S): 0.316 -0.122 -1.152 1.296 1.255 -0.023 RESID 60 (K): -3.559 -0.074 -0.410 -0.220 0.285 -0.355 RESID 61 (D): 0.197 -0.055 -1.420 0.173 2.437 -0.354 RESID 62 (E): -2.110 0.057 0.496 0.069 0.878 0.156 RESID 63 (Q): 0.496 0.035 0.223 1.958 2.077 -0.578 RESID 64 (I): -0.241 -0.341 0.242 2.699 0.152 1.157 RESID 65 (K): -2.444 -0.078 0.078 0.484 1.445 -0.189 RESID 66 (K): -4.883 0.246 0.217 -0.689 2.524 -0.522 RESID 67 (E): -0.176 -0.050 0.136 2.364 1.577 0.583 RESID 68 (A): -3.727 0.400 -0.315 -0.273 1.787 -0.021 RESID 69 (R): -0.354 -0.501 -1.020 1.399 1.762 0.461 RESID 70 (I): 1.867 0.441 -0.179 0.296 0.434 -0.240 RESID 71 (N): 4.838 0.124 -1.098 1.245 0.835 0.154 RESID 72 (V): 0.448 0.372 0.343 0.951 2.626 -0.083 RESID 73 (T): 2.421 -0.057 -1.049 0.894 0.684 0.082 RESID 74 (A): 2.681 0.734 1.213 -0.845 2.272 1.436 RESID 75 (Y): -1.210 -0.336 0.408 2.257 0.142 0.529 RESID 76 (Q): 6.533 -0.221 1.018 -0.232 0.008 0.162 RESID 77 (G): 2.002 ----- -0.374 1.460 ----- 0.844 RESID 78 (K): -1.483 0.158 0.065 1.348 0.762 0.729 RESID 79 (V): -0.067 -0.072 -2.471 2.170 2.724 -0.029 RESID 80 (L): 1.062 -0.307 -0.645 1.045 0.249 0.405 RESID 81 (L): -2.213 -0.318 -0.899 0.355 -0.264 -0.904 RESID 82 (V): -2.948 -1.493 -0.977 -0.500 0.248 -0.448 RESID 83 (G): -4.060 ----- 3.384 -1.432 ----- 0.857 RESID 84 (Q): 5.623 ----- -0.116 1.420 2.003 0.421 RESID 85 (S): -4.688 ----- ----- 7.942 2.190 -0.078 RESID 86 (P): ----- 0.008 -0.268 1.061 1.254 ----- RESID 87 (N): -4.303 0.055 0.956 0.823 1.056 -0.320 RESID 88 (A): -0.388 -0.150 0.720 0.995 0.362 0.287 RESID 89 (E): 1.590 0.068 0.845 1.048 0.588 0.351 RESID 90 (L): -0.120 -0.059 -0.467 1.151 -0.168 0.204 RESID 91 (S): -2.448 -0.161 -0.648 -0.557 0.887 -0.617 RESID 92 (A): -2.410 -0.219 1.936 0.976 0.753 -0.910 RESID 93 (R): 1.051 0.024 -0.314 1.261 1.348 0.052 RESID 94 (A): -0.326 -0.211 -0.698 0.640 0.985 -0.141 RESID 95 (K): -2.410 -0.310 -1.497 1.986 0.906 -0.326 RESID 96 (Q): 0.682 -0.109 0.708 1.312 0.842 -0.122 RESID 97 (I): 0.391 ----- 2.752 3.013 1.344 0.519 RESID 98 (A): -0.051 -0.116 -1.442 1.498 1.292 0.485 RESID 99 (M): -2.516 -0.585 -0.899 1.573 0.734 ----- RESID 100 (G): -4.669 ----- 0.231 0.611 ----- -0.441 RESID 101 (V): -0.520 -0.433 1.655 1.441 0.135 -0.937 RESID 102 (D): 1.794 -0.444 -0.591 2.837 0.197 0.140 RESID 103 (G): 4.956 ----- -0.275 -0.198 ----- -0.120 RESID 104 (A): -0.812 -0.092 -1.302 -0.008 0.317 -0.057 RESID 105 (N): 0.678 -0.032 0.728 0.912 -0.135 0.354 RESID 106 (E): 0.492 0.423 -0.084 1.607 1.450 0.096 RESID 107 (V): -0.033 ----- 0.393 0.823 2.756 0.441 RESID 108 (Y): 1.288 ----- 0.576 0.507 -0.563 0.840 RESID 109 (N): -1.422 -0.566 0.322 0.822 -1.519 0.169 RESID 110 (E): 0.884 ----- 0.251 0.031 -1.441 -0.454 RESID 111 (I): -5.833 -1.427 1.012 5.252 0.507 -1.260 RESID 112 (R): -1.736 ----- 0.391 -2.599 2.319 -0.656 RESID 113 (Q): -1.713 0.430 1.706 1.199 -1.303 0.507 RESID 114 (G): 1.955 ----- -2.409 0.578 ----- -0.473 RESID 115 (Q): -5.146 -0.284 ----- 0.541 0.243 -0.704 RESID 116 (P): ----- ----- 0.862 2.143 1.296 ----- RESID 117 (I): -0.025 0.155 -0.909 0.712 0.664 -1.643 RESID 118 (G): 2.067 ----- 0.572 0.111 ----- 0.610 RESID 119 (L): -0.981 -0.108 2.354 1.503 1.350 -0.049 RESID 120 (G): 2.893 ----- 0.696 1.492 ----- 0.623 RESID 121 (E): 1.247 0.065 0.151 2.061 1.906 -0.466 RESID 122 (A): 0.077 0.157 1.008 0.916 0.678 0.718 RESID 123 (S): 0.779 0.237 0.927 0.859 0.911 0.682 RESID 124 (N): 1.872 -0.075 -0.102 1.292 0.475 -0.166 RESID 125 (D): 0.231 0.106 -0.174 1.145 0.037 -0.561 RESID 126 (T): 0.021 -0.173 0.405 1.208 0.826 0.349 RESID 127 (W): -0.211 0.097 0.226 0.836 0.720 -0.007 RESID 128 (I): 2.127 0.097 -0.146 2.207 0.723 0.014 RESID 129 (T): 1.639 -0.462 -0.753 0.952 0.588 0.433 RESID 130 (T): -1.016 -0.240 0.601 0.275 0.859 0.182 RESID 131 (K): 1.816 -0.116 0.599 0.346 1.071 0.324 RESID 132 (V): 4.354 -0.290 0.374 2.568 1.672 0.952 RESID 133 (R): -3.523 -0.106 0.385 1.393 1.193 0.630 RESID 134 (S): -2.222 0.106 -0.364 0.693 0.951 -0.293 RESID 135 (Q): 0.416 0.032 0.692 0.339 0.922 -0.124 RESID 136 (L): -1.639 ----- -0.887 0.803 0.321 -0.029 RESID 137 (L): 0.282 0.075 0.753 1.232 1.728 -0.749 RESID 138 (T): -1.837 0.145 -0.711 -0.468 1.523 0.084 RESID 139 (S): -4.199 0.169 0.575 -0.758 1.530 -0.345 RESID 140 (D): -0.563 0.152 0.128 0.591 0.462 0.010 RESID 141 (L): -0.854 -0.094 -0.021 1.927 2.782 0.575 RESID 142 (V): -1.112 0.015 0.930 2.017 0.163 -0.121 RESID 143 (K): 3.633 ----- -0.753 2.674 -0.867 -0.179 RESID 144 (S): -2.056 ----- -0.292 0.428 1.060 -0.431 RESID 145 (S): 0.252 -0.222 0.135 2.033 1.868 -0.317 RESID 146 (N): 0.037 0.265 -0.314 -0.474 0.309 0.682 RESID 147 (V): -0.943 -0.049 0.913 1.608 0.617 0.278 RESID 148 (K): -1.285 -0.145 0.106 1.258 2.921 -0.207 RESID 149 (V): -3.070 -0.362 -0.434 0.963 1.787 -0.212 RESID 150 (T): -1.005 -0.137 -1.456 1.854 1.023 -0.365 RESID 151 (T): 0.032 0.690 0.564 2.369 -0.005 -0.979 RESID 152 (E): 2.436 ----- ----- 0.499 0.365 0.531 RESID 153 (N): ----- 0.136 1.290 -2.797 0.603 ----- RESID 154 (G): -1.763 ----- -1.710 1.696 ----- 1.383 RESID 155 (E): 1.827 ----- -1.090 1.515 -1.206 -0.697 RESID 156 (V): 5.453 0.086 -0.723 2.745 1.442 -0.421 RESID 157 (F): 2.345 ----- 0.986 1.592 0.758 1.244 RESID 158 (L): -0.074 ----- -1.037 0.307 1.411 -1.282 RESID 159 (M): -0.387 -0.520 -0.586 0.278 2.211 ----- RESID 160 (G): 0.526 ----- -0.518 1.459 ----- 0.392 RESID 161 (L): 2.492 0.757 0.061 0.881 1.722 -0.418 RESID 162 (V): -1.721 0.139 1.200 0.006 2.803 -0.680 RESID 163 (T): -1.197 0.258 0.377 0.250 2.127 -1.101 RESID 164 (E): -0.208 -0.231 -0.083 1.374 1.139 0.661 RESID 165 (R): -0.243 -0.039 0.692 0.877 1.128 0.509 RESID 166 (E): 1.566 -0.314 -1.203 0.725 2.564 -0.223 RESID 167 (A): -2.797 -0.754 0.556 -0.022 2.518 -0.582 RESID 168 (K): -1.890 -0.122 -0.129 0.673 0.792 -0.786 RESID 169 (A): -1.057 0.062 0.286 0.750 1.720 -0.353 RESID 170 (A): -2.684 -0.033 -0.611 0.911 0.701 0.434 RESID 171 (A): -2.389 -0.102 -0.015 1.292 0.802 -0.287 RESID 172 (D): -0.893 -0.135 0.974 0.717 1.068 0.040 RESID 173 (I): 0.787 -0.169 0.996 2.719 2.803 0.061 RESID 174 (A): -1.424 -0.114 -1.562 1.816 1.736 -0.070 RESID 175 (S): -3.704 ----- -0.345 0.889 0.208 0.415 RESID 176 (R): 0.260 -0.091 -0.238 1.242 1.117 -0.420 RESID 177 (V): 4.433 -0.445 0.467 3.284 -0.030 -0.400 RESID 178 (S): 2.320 -0.271 -0.438 1.595 0.616 0.034 RESID 179 (G): 2.601 ----- 0.212 1.067 ----- 0.051 RESID 180 (V): -2.802 ----- 1.753 2.361 2.367 0.034 RESID 181 (K): -0.022 -0.199 ----- 0.723 1.347 0.664 RESID 182 (R): -3.044 ----- -1.227 0.767 0.514 -0.579 RESID 183 (V): -1.059 -0.495 -1.071 2.463 -0.187 0.023 RESID 184 (T): 1.263 ----- 0.295 0.657 0.491 -0.010 RESID 185 (T): -6.118 -0.378 -0.293 -0.380 0.664 0.158 RESID 186 (A): -1.696 0.316 0.294 0.665 -0.449 0.476 RESID 187 (F): -4.401 0.365 0.857 1.893 3.195 1.218 RESID 188 (T): 1.354 -0.008 -0.305 2.019 0.876 1.030 RESID 189 (F): -1.599 -0.133 1.008 3.075 0.881 0.089 RESID 190 (I): -3.198 -0.010 -0.771 0.035 3.073 -0.699 RESID 191 (K): -0.166 0.445 1.233 -0.913 3.350 -0.445 RESID 192 (G): 3.737 ----- -0.535 0.710 ----- 0.358 RESID 193 (G): -0.666 ----- -0.315 0.642 ----- -0.023 RESID 194 (L): -3.301 -0.075 0.870 1.765 2.321 0.634 RESID 195 (E): -3.532 -0.069 -0.101 1.274 0.617 0.063 DATA CS_STAT_INFO N RMS: 2.462 ppm Count: 171 Average Difference: 0.482 +/- 2.422 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 172 Average Difference: 0.043 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.934 ppm Count: 170 Average Difference: -0.146 +/- 0.925 ppm DATA CS_STAT_INFO CA RMS: 1.569 ppm Count: 175 Average Difference: -1.109 +/- 1.113 ppm DATA CS_STAT_INFO CB RMS: 1.476 ppm Count: 159 Average Difference: -1.060 +/- 1.031 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 169 Average Difference: -0.028 +/- 0.525 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 21 (A): N 127.789 127.789 133.028 -5.239 RESID 21 (A): HA 4.324 4.324 4.619 -0.295 RESID 21 (A): C 177.168 177.168 176.578 0.590 RESID 21 (A): CA 53.291 53.291 51.951 1.340 RESID 21 (A): CB 20.155 20.155 17.425 2.730 RESID 21 (A): H 8.335 8.335 8.625 -0.290 RESID 22 (A): N 123.346 123.346 124.056 -0.710 RESID 22 (A): HA 4.288 4.288 4.500 -0.212 RESID 22 (A): C 177.313 177.313 176.321 0.992 RESID 22 (A): CA 53.111 53.111 52.430 0.681 RESID 22 (A): CB 20.474 20.474 20.323 0.151 RESID 22 (A): H 8.067 8.067 7.640 0.427 RESID 23 (A): N 123.325 123.325 126.747 -3.422 RESID 23 (A): HA 4.290 4.290 4.421 -0.131 RESID 23 (A): C 177.255 177.255 178.309 -1.054 RESID 23 (A): CA 53.157 53.157 51.366 1.791 RESID 23 (A): CB 20.565 20.565 19.363 1.202 RESID 23 (A): H 8.222 8.222 8.213 0.009 RESID 24 (V): N 119.719 119.719 124.757 -5.038 RESID 24 (V): HA 3.979 3.979 4.092 -0.113 RESID 24 (V): C 175.486 175.486 175.070 0.416 RESID 24 (V): CA 63.610 63.610 62.132 1.478 RESID 24 (V): CB 33.682 33.682 30.455 3.227 RESID 24 (V): H 8.024 8.024 8.553 -0.529 RESID 25 (V): N 124.681 124.681 124.437 0.244 RESID 25 (V): HA 4.105 4.105 4.271 -0.166 RESID 25 (V): C 176.474 176.474 176.237 0.237 RESID 25 (V): CA 62.955 62.955 61.242 1.712 RESID 25 (V): CB 33.800 33.800 32.487 1.312 RESID 25 (V): H 8.163 8.163 7.822 0.341 RESID 26 (G): N 114.084 114.084 116.345 -2.261 RESID 26 (G): C 173.504 173.504 174.331 -0.827 RESID 26 (G): CA 45.708 45.708 44.617 1.091 RESID 26 (G): H 8.708 8.708 8.552 0.156 RESID 27 (T): N 112.911 112.911 120.008 -7.097 RESID 27 (T): HA 4.278 4.278 4.249 0.029 RESID 27 (T): C 174.608 174.608 174.219 0.389 RESID 27 (T): CA 62.387 62.387 62.129 0.258 RESID 27 (T): CB 71.565 71.565 68.968 2.597 RESID 27 (T): H 8.144 8.144 7.779 0.365 RESID 28 (A): N 126.827 126.827 130.060 -3.233 RESID 28 (A): HA 4.361 4.361 4.496 -0.135 RESID 28 (A): C 177.378 177.378 176.376 1.002 RESID 28 (A): CA 53.301 53.301 52.291 1.010 RESID 28 (A): CB 20.067 20.067 19.834 0.233 RESID 28 (A): H 8.565 8.565 8.366 0.199 RESID 29 (A): N 124.929 124.929 126.974 -2.045 RESID 29 (A): HA 4.358 4.358 4.499 -0.141 RESID 29 (A): C 177.686 177.686 177.681 0.005 RESID 29 (A): CA 53.347 53.347 51.739 1.608 RESID 29 (A): CB 20.121 20.121 19.462 0.659 RESID 29 (A): H 8.561 8.561 8.047 0.514 RESID 30 (V): N 119.449 119.449 118.633 0.816 RESID 30 (V): HA 4.031 4.031 4.210 -0.179 RESID 30 (V): C 176.732 176.732 176.088 0.644 RESID 30 (V): CA 63.739 63.739 61.475 2.264 RESID 30 (V): CB 33.525 33.525 32.247 1.278 RESID 30 (V): H 8.199 8.199 8.202 -0.003 RESID 31 (G): N 113.570 113.570 109.692 3.878 RESID 31 (G): C 173.927 173.927 173.811 0.116 RESID 31 (G): CA 45.737 45.737 45.113 0.624 RESID 31 (G): H 8.408 8.408 8.293 0.115 RESID 32 (T): N 115.558 115.558 118.409 -2.851 RESID 32 (T): HA 4.390 4.390 4.417 -0.027 RESID 32 (T): C 174.286 174.286 174.969 -0.683 RESID 32 (T): CA 62.866 62.866 61.887 0.979 RESID 32 (T): CB 71.394 71.394 69.723 1.671 RESID 32 (T): H 8.159 8.159 8.298 -0.139 RESID 33 (K): N 125.475 125.475 125.243 0.232 RESID 33 (K): HA 4.385 4.385 4.530 -0.145 RESID 33 (K): C 176.047 176.047 175.578 0.469 RESID 33 (K): CA 57.307 57.307 55.778 1.529 RESID 33 (K): CB 34.152 34.152 31.112 3.040 RESID 33 (K): H 8.566 8.566 8.566 0.000 RESID 34 (A): N 125.792 125.792 125.727 0.065 RESID 34 (A): HA 4.292 4.292 4.375 -0.083 RESID 34 (A): C 177.258 177.258 178.111 -0.853 RESID 34 (A): CA 53.174 53.174 51.959 1.215 RESID 34 (A): CB 20.591 20.591 19.795 0.796 RESID 34 (A): H 8.192 8.192 8.445 -0.253 RESID 35 (A): N 123.435 123.435 126.846 -3.411 RESID 35 (A): HA 4.361 4.361 4.426 -0.065 RESID 35 (A): C 177.752 177.752 177.675 0.077 RESID 35 (A): CA 53.530 53.530 51.485 2.045 RESID 35 (A): CB 20.117 20.117 18.186 1.931 RESID 35 (A): H 8.331 8.331 8.472 -0.141 RESID 36 (T): N 113.087 113.087 119.963 -6.876 RESID 36 (T): HA 4.276 4.276 4.210 0.066 RESID 36 (T): C 174.021 174.021 173.784 0.237 RESID 36 (T): CA 62.599 62.599 62.574 0.025 RESID 36 (T): CB 70.801 70.801 68.375 2.426 RESID 36 (T): H 8.011 8.011 8.120 -0.109 RESID 37 (D): N 124.568 124.568 126.083 -1.515 RESID 37 (D): HA 4.897 4.897 4.796 0.101 RESID 37 (D): CA 52.826 52.826 51.760 1.066 RESID 37 (D): CB 42.509 42.509 42.231 0.278 RESID 37 (D): H 8.385 8.385 7.831 0.554 RESID 38 (P): HA 4.406 4.406 4.313 0.093 RESID 38 (P): C 177.563 177.563 176.930 0.633 RESID 38 (P): CA 64.966 64.966 63.750 1.216 RESID 38 (P): CB 33.137 33.137 32.218 0.919 RESID 39 (R): N 118.650 118.650 117.299 1.351 RESID 39 (R): HA 4.253 4.253 4.135 0.118 RESID 39 (R): C 177.031 177.031 176.164 0.867 RESID 39 (R): CA 57.624 57.624 56.144 1.480 RESID 39 (R): CB 31.158 31.158 29.378 1.780 RESID 39 (R): H 8.447 8.447 8.521 -0.074 RESID 40 (S): N 115.525 115.525 114.389 1.136 RESID 40 (S): HA 4.449 4.449 4.262 0.187 RESID 40 (S): C 174.646 174.646 174.043 0.603 RESID 40 (S): CA 59.384 59.384 59.057 0.327 RESID 40 (S): CB 64.705 64.705 63.990 0.715 RESID 40 (S): H 8.069 8.069 8.141 -0.072 RESID 41 (V): N 121.035 121.035 116.872 4.163 RESID 41 (V): HA 4.135 4.135 3.665 0.470 RESID 41 (V): C 176.664 176.664 175.932 0.732 RESID 41 (V): CA 63.497 63.497 62.297 1.200 RESID 41 (V): CB 33.529 33.529 30.151 3.378 RESID 41 (V): H 7.945 7.945 7.792 0.153 RESID 42 (G): N 111.918 111.918 109.403 2.515 RESID 42 (G): C 174.263 174.263 174.243 0.020 RESID 42 (G): CA 46.257 46.257 45.505 0.752 RESID 42 (G): H 8.417 8.417 8.145 0.272 RESID 43 (T): N 114.612 114.612 118.773 -4.161 RESID 43 (T): HA 4.276 4.276 4.453 -0.177 RESID 43 (T): C 174.296 174.296 173.940 0.356 RESID 43 (T): CA 62.747 62.747 61.756 0.991 RESID 43 (T): CB 70.787 70.787 69.150 1.637 RESID 43 (T): H 8.022 8.022 8.298 -0.276 RESID 44 (Q): N 123.904 123.904 124.692 -0.788 RESID 44 (Q): HA 4.363 4.363 4.559 -0.196 RESID 44 (Q): C 175.572 175.572 174.498 1.074 RESID 44 (Q): CA 56.331 56.331 55.739 0.593 RESID 44 (Q): CB 30.324 30.324 30.166 0.158 RESID 44 (Q): H 8.449 8.449 8.905 -0.456 RESID 45 (V): N 123.584 123.584 113.286 10.298 RESID 45 (V): HA 4.157 4.157 4.390 -0.233 RESID 45 (V): C 175.015 175.015 174.402 0.613 RESID 45 (V): CA 62.374 62.374 60.483 1.891 RESID 45 (V): CB 34.335 34.335 33.359 0.976 RESID 45 (V): H 8.436 8.436 7.432 1.004 RESID 46 (D): N 125.417 125.417 123.884 1.533 RESID 46 (D): HA 4.472 4.472 4.873 -0.401 RESID 46 (D): C 175.617 175.617 175.974 -0.357 RESID 46 (D): CA 55.283 55.283 53.261 2.022 RESID 46 (D): CB 42.855 42.855 43.493 -0.638 RESID 46 (D): H 8.319 8.319 8.404 -0.085 RESID 47 (D): N 122.000 122.000 127.360 -5.360 RESID 47 (D): HA 4.237 4.237 4.361 -0.124 RESID 47 (D): C 177.746 177.746 177.988 -0.242 RESID 47 (D): CA 58.855 58.855 56.908 1.946 RESID 47 (D): CB 41.971 41.971 40.785 1.186 RESID 47 (D): H 8.461 8.461 8.714 -0.253 RESID 48 (G): N 106.617 106.617 107.308 -0.691 RESID 48 (G): C 176.805 176.805 175.865 0.940 RESID 48 (G): CA 48.034 48.034 47.258 0.777 RESID 48 (G): H 8.474 8.474 8.594 -0.120 RESID 49 (T): N 119.992 119.992 119.558 0.434 RESID 49 (T): HA 3.901 3.901 4.110 -0.209 RESID 49 (T): C 176.215 176.215 176.603 -0.388 RESID 49 (T): CA 67.179 67.179 66.190 0.989 RESID 49 (T): CB 68.770 68.770 68.522 0.248 RESID 49 (T): H 7.923 7.923 7.885 0.038 RESID 50 (L): N 123.588 123.588 121.877 1.711 RESID 50 (L): HA 3.935 3.935 4.025 -0.090 RESID 50 (L): C 178.218 178.218 178.420 -0.202 RESID 50 (L): CA 59.300 59.300 58.282 1.018 RESID 50 (L): CB 41.767 41.767 41.319 0.448 RESID 50 (L): H 8.344 8.344 8.517 -0.173 RESID 51 (E): N 117.872 117.872 120.177 -2.305 RESID 51 (E): HA 3.559 3.559 3.999 -0.440 RESID 51 (E): C 178.893 178.893 179.334 -0.441 RESID 51 (E): CA 61.399 61.399 60.048 1.351 RESID 51 (E): CB 29.881 29.881 29.702 0.179 RESID 51 (E): H 8.308 8.308 7.905 0.403 RESID 52 (V): N 119.174 119.174 119.087 0.087 RESID 52 (V): HA 3.750 3.750 3.656 0.094 RESID 52 (V): C 179.479 179.479 178.115 1.364 RESID 52 (V): CA 67.576 67.576 67.171 0.405 RESID 52 (V): CB 32.675 32.675 31.136 1.539 RESID 52 (V): H 7.759 7.759 8.572 -0.813 RESID 53 (R): N 121.213 121.213 120.445 0.768 RESID 53 (R): HA 4.084 4.084 4.031 0.053 RESID 53 (R): C 180.414 180.414 178.736 1.678 RESID 53 (R): CA 60.850 60.850 59.874 0.976 RESID 53 (R): CB 32.440 32.440 30.273 2.167 RESID 53 (R): H 8.619 8.619 8.275 0.344 RESID 54 (V): N 120.336 120.336 115.615 4.721 RESID 54 (V): HA 3.720 3.720 3.827 -0.107 RESID 54 (V): C 177.448 177.448 177.653 -0.205 RESID 54 (V): CA 67.747 67.747 65.535 2.212 RESID 54 (V): CB 32.504 32.504 30.967 1.537 RESID 54 (V): H 8.789 8.789 8.271 0.518 RESID 55 (N): N 118.616 118.616 120.636 -2.020 RESID 55 (N): HA 4.343 4.343 4.423 -0.080 RESID 55 (N): C 178.677 178.677 177.814 0.863 RESID 55 (N): CA 58.322 58.322 56.924 1.398 RESID 55 (N): CB 39.679 39.679 38.453 1.226 RESID 55 (N): H 8.691 8.691 8.605 0.086 RESID 56 (S): N 115.419 115.419 116.267 -0.848 RESID 56 (S): HA 4.159 4.159 4.213 -0.054 RESID 56 (S): C 176.564 176.564 176.322 0.242 RESID 56 (S): CA 62.591 62.591 61.198 1.393 RESID 56 (S): CB 63.682 63.682 63.234 0.448 RESID 56 (S): H 8.744 8.744 8.496 0.248 RESID 57 (A): N 124.318 124.318 124.949 -0.631 RESID 57 (A): HA 4.107 4.107 4.121 -0.014 RESID 57 (A): C 180.741 180.741 179.337 1.404 RESID 57 (A): CA 56.307 56.307 54.908 1.399 RESID 57 (A): CB 19.296 19.296 18.343 0.953 RESID 57 (A): H 7.638 7.638 7.772 -0.134 RESID 58 (L): N 118.543 118.543 118.294 0.249 RESID 58 (L): HA 3.974 3.974 3.979 -0.005 RESID 58 (L): C 178.656 178.656 178.150 0.506 RESID 58 (L): CA 59.108 59.108 57.689 1.419 RESID 58 (L): CB 42.838 42.838 41.913 0.925 RESID 58 (L): H 8.392 8.392 8.218 0.174 RESID 59 (S): N 110.851 110.851 110.519 0.332 RESID 59 (S): HA 4.122 4.122 4.324 -0.202 RESID 59 (S): C 174.223 174.223 174.931 -0.708 RESID 59 (S): CA 61.658 61.658 60.146 1.512 RESID 59 (S): CB 64.420 64.420 63.342 1.078 RESID 59 (S): H 7.832 7.832 7.723 0.109 RESID 60 (K): N 118.073 118.073 120.251 -2.178 RESID 60 (K): HA 4.157 4.157 4.216 -0.059 RESID 60 (K): C 176.340 176.340 176.935 -0.595 RESID 60 (K): CA 57.565 57.565 57.693 -0.128 RESID 60 (K): CB 33.415 33.415 32.730 0.685 RESID 60 (K): H 7.073 7.073 7.216 -0.143 RESID 61 (D): N 121.471 121.471 118.381 3.090 RESID 61 (D): HA 4.697 4.697 4.613 0.084 RESID 61 (D): C 174.671 174.671 175.300 -0.629 RESID 61 (D): CA 54.534 54.534 54.718 -0.184 RESID 61 (D): CB 43.767 43.767 42.115 1.652 RESID 61 (D): H 7.517 7.517 7.681 -0.164 RESID 62 (E): N 125.751 125.751 120.243 5.508 RESID 62 (E): HA 3.910 3.910 4.231 -0.321 RESID 62 (E): C 178.138 178.138 177.976 0.162 RESID 62 (E): CA 60.448 60.448 57.728 2.720 RESID 62 (E): CB 30.782 30.782 30.909 -0.127 RESID 62 (E): H 8.682 8.682 8.438 0.244 RESID 63 (Q): N 117.838 117.838 120.029 -2.191 RESID 63 (Q): HA 4.121 4.121 4.108 0.013 RESID 63 (Q): C 178.380 178.380 178.390 -0.010 RESID 63 (Q): CA 60.271 60.271 58.627 1.644 RESID 63 (Q): CB 29.815 29.815 28.121 1.694 RESID 63 (Q): H 8.064 8.064 8.014 0.050 RESID 64 (I): N 121.112 121.112 119.979 1.133 RESID 64 (I): HA 3.428 3.428 3.770 -0.342 RESID 64 (I): C 177.601 177.601 176.236 1.365 RESID 64 (I): CA 67.211 67.211 64.536 2.675 RESID 64 (I): CB 38.348 38.348 38.215 0.133 RESID 64 (I): H 8.421 8.421 8.820 -0.399 RESID 65 (K): N 116.289 116.289 114.588 1.701 RESID 65 (K): HA 4.088 4.088 4.578 -0.490 RESID 65 (K): C 178.269 178.269 177.162 1.107 RESID 65 (K): CA 59.040 59.040 56.604 2.436 RESID 65 (K): CB 33.345 33.345 33.065 0.280 RESID 65 (K): H 8.016 8.016 7.660 0.356 RESID 66 (K): N 115.520 115.520 121.557 -6.037 RESID 66 (K): HA 4.324 4.324 4.230 0.094 RESID 66 (K): C 178.543 178.543 177.697 0.846 RESID 66 (K): CA 59.184 59.184 58.762 0.422 RESID 66 (K): CB 35.252 35.252 33.082 2.170 RESID 66 (K): H 7.764 7.764 8.262 -0.498 RESID 67 (E): N 115.048 115.048 116.456 -1.408 RESID 67 (E): HA 4.459 4.459 4.404 0.055 RESID 67 (E): C 175.334 175.334 175.530 -0.196 RESID 67 (E): CA 58.002 58.002 56.497 1.505 RESID 67 (E): CB 33.301 33.301 31.369 1.932 RESID 67 (E): H 8.331 8.331 7.949 0.382 RESID 68 (A): N 119.016 119.016 121.872 -2.856 RESID 68 (A): HA 5.003 5.003 4.631 0.372 RESID 68 (A): C 174.999 174.999 175.402 -0.403 RESID 68 (A): CA 50.847 50.847 50.871 -0.024 RESID 68 (A): CB 23.074 23.074 22.077 0.997 RESID 68 (A): H 7.870 7.870 7.311 0.559 RESID 69 (R): N 122.196 122.196 120.243 1.953 RESID 69 (R): HA 4.382 4.382 4.816 -0.434 RESID 69 (R): C 173.247 173.247 174.148 -0.901 RESID 69 (R): CA 56.591 56.591 55.206 1.385 RESID 69 (R): CB 33.540 33.540 32.480 1.060 RESID 69 (R): H 8.562 8.562 8.827 -0.265 RESID 70 (I): N 125.388 125.388 124.880 0.508 RESID 70 (I): HA 4.855 4.855 4.983 -0.128 RESID 70 (I): C 174.775 174.775 174.904 -0.129 RESID 70 (I): CA 60.378 60.378 59.809 0.569 RESID 70 (I): CB 41.422 41.422 40.900 0.522 RESID 70 (I): H 8.211 8.211 8.379 -0.168 RESID 71 (N): N 126.356 126.356 122.823 3.533 RESID 71 (N): HA 5.169 5.169 5.011 0.158 RESID 71 (N): C 172.962 172.962 174.096 -1.134 RESID 71 (N): CA 52.569 52.569 51.099 1.470 RESID 71 (N): CB 42.743 42.743 41.948 0.795 RESID 71 (N): H 9.211 9.211 9.092 0.119 RESID 72 (V): N 119.007 119.007 121.097 -2.090 RESID 72 (V): HA 4.887 4.887 4.685 0.202 RESID 72 (V): C 175.226 175.226 174.826 0.400 RESID 72 (V): CA 61.602 61.602 60.427 1.175 RESID 72 (V): CB 36.098 36.098 33.630 2.468 RESID 72 (V): H 8.300 8.300 8.438 -0.138 RESID 73 (T): N 123.404 123.404 122.215 1.189 RESID 73 (T): HA 4.684 4.684 4.706 -0.022 RESID 73 (T): C 171.621 171.621 173.072 -1.451 RESID 73 (T): CA 62.043 62.043 61.271 0.772 RESID 73 (T): CB 72.668 72.668 71.459 1.209 RESID 73 (T): H 8.601 8.601 8.980 -0.379 RESID 74 (A): N 129.797 129.797 128.663 1.134 RESID 74 (A): HA 5.725 5.725 5.059 0.666 RESID 74 (A): C 176.399 176.399 175.548 0.851 RESID 74 (A): CA 50.702 50.702 50.949 -0.247 RESID 74 (A): CB 24.470 24.470 22.176 2.294 RESID 74 (A): H 10.017 10.017 8.509 1.508 RESID 75 (Y): N 119.098 119.098 122.122 -3.024 RESID 75 (Y): HA 4.612 4.612 4.733 -0.121 RESID 75 (Y): C 174.901 174.901 174.409 0.492 RESID 75 (Y): CA 59.532 59.532 57.668 1.864 RESID 75 (Y): CB 41.521 41.521 41.889 -0.368 RESID 75 (Y): H 8.929 8.929 8.759 0.170 RESID 76 (Q): N 130.882 130.882 124.086 6.796 RESID 76 (Q): HA 3.727 3.727 3.877 -0.150 RESID 76 (Q): C 176.768 176.768 175.141 1.627 RESID 76 (Q): CA 57.026 57.026 57.053 -0.027 RESID 76 (Q): CB 27.602 27.602 26.609 0.993 RESID 76 (Q): H 10.082 10.082 9.249 0.833 RESID 77 (G): N 106.396 106.396 104.610 1.786 RESID 77 (G): C 173.173 173.173 173.267 -0.094 RESID 77 (G): CA 46.664 46.664 44.872 1.792 RESID 77 (G): H 9.218 9.218 8.492 0.726 RESID 78 (K): N 121.088 121.088 120.601 0.487 RESID 78 (K): HA 4.891 4.891 4.709 0.182 RESID 78 (K): C 175.585 175.585 175.279 0.306 RESID 78 (K): CA 56.458 56.458 54.407 2.051 RESID 78 (K): CB 33.459 33.459 33.833 -0.374 RESID 78 (K): H 7.964 7.964 7.311 0.653 RESID 79 (V): N 122.912 122.912 118.013 4.899 RESID 79 (V): HA 4.309 4.309 4.730 -0.421 RESID 79 (V): C 172.662 172.662 174.583 -1.921 RESID 79 (V): CA 62.667 62.667 61.534 1.133 RESID 79 (V): CB 35.267 35.267 33.990 1.277 RESID 79 (V): H 8.898 8.898 8.443 0.455 RESID 80 (L): N 131.036 131.036 126.915 4.121 RESID 80 (L): HA 4.937 4.937 5.614 -0.677 RESID 80 (L): C 174.406 174.406 174.197 0.209 RESID 80 (L): CA 54.962 54.962 53.477 1.485 RESID 80 (L): CB 45.283 45.283 46.114 -0.831 RESID 80 (L): H 9.508 9.508 9.246 0.262 RESID 81 (L): N 124.583 124.583 127.661 -3.078 RESID 81 (L): HA 4.888 4.888 5.445 -0.557 RESID 81 (L): C 174.480 174.480 175.201 -0.721 RESID 81 (L): CA 53.850 53.850 53.445 0.405 RESID 81 (L): CB 44.127 44.127 46.059 -1.932 RESID 81 (L): H 8.364 8.364 8.986 -0.622 RESID 82 (V): N 113.407 113.407 117.029 -3.622 RESID 82 (V): HA 4.131 4.131 5.590 -1.459 RESID 82 (V): C 173.952 173.952 175.272 -1.320 RESID 82 (V): CA 58.973 58.973 58.745 0.228 RESID 82 (V): CB 35.546 35.546 35.794 -0.248 RESID 82 (V): H 8.180 8.180 8.748 -0.568 RESID 83 (G): N 107.677 107.677 107.286 0.391 RESID 83 (G): C 174.886 174.886 171.705 3.181 RESID 83 (G): CA 44.504 44.504 45.680 -1.176 RESID 83 (G): H 9.662 9.662 7.803 1.859 RESID 84 (Q): N 123.584 123.584 120.010 3.574 RESID 84 (Q): C 174.350 174.350 173.255 1.095 RESID 84 (Q): CA 56.850 56.850 55.073 1.777 RESID 84 (Q): CB 33.853 33.853 32.866 0.987 RESID 84 (Q): H 9.057 9.057 9.016 0.041 RESID 85 (S): N 114.430 114.430 118.852 -4.422 RESID 85 (S): CA 62.782 62.782 55.712 7.070 RESID 85 (S): CB 67.222 67.222 65.983 1.239 RESID 85 (S): H 8.366 8.366 8.579 -0.213 RESID 86 (P): HA 4.354 4.354 4.486 -0.132 RESID 86 (P): C 175.810 175.810 175.668 0.142 RESID 86 (P): CA 65.003 65.003 63.448 1.555 RESID 86 (P): CB 33.354 33.354 32.234 1.120 RESID 87 (N): N 112.562 112.562 117.143 -4.581 RESID 87 (N): HA 4.898 4.898 4.887 0.011 RESID 87 (N): C 175.699 175.699 174.962 0.737 RESID 87 (N): CA 53.244 53.244 52.215 1.029 RESID 87 (N): CB 42.290 42.290 40.589 1.702 RESID 87 (N): H 7.400 7.400 7.741 -0.341 RESID 88 (A): N 127.024 127.024 128.291 -1.267 RESID 88 (A): HA 4.042 4.042 4.132 -0.090 RESID 88 (A): C 179.540 179.540 178.956 0.584 RESID 88 (A): CA 55.607 55.607 54.612 0.995 RESID 88 (A): CB 19.528 19.528 18.764 0.764 RESID 88 (A): H 9.111 9.111 8.892 0.219 RESID 89 (E): N 120.709 120.709 118.936 1.773 RESID 89 (E): HA 4.060 4.060 4.073 -0.013 RESID 89 (E): C 179.667 179.667 178.839 0.828 RESID 89 (E): CA 60.707 60.707 59.182 1.525 RESID 89 (E): CB 29.721 29.721 28.805 0.916 RESID 89 (E): H 8.527 8.527 8.965 -0.438 RESID 90 (L): N 119.223 119.223 120.196 -0.973 RESID 90 (L): HA 3.940 3.940 4.056 -0.116 RESID 90 (L): C 178.643 178.643 179.311 -0.668 RESID 90 (L): CA 58.650 58.650 57.386 1.264 RESID 90 (L): CB 41.765 41.765 41.965 -0.200 RESID 90 (L): H 7.949 7.949 7.485 0.464 RESID 91 (S): N 112.668 112.668 115.050 -2.382 RESID 91 (S): HA 3.942 3.942 4.118 -0.176 RESID 91 (S): C 175.678 175.678 176.477 -0.799 RESID 91 (S): CA 61.372 61.372 61.796 -0.424 RESID 91 (S): CB 63.564 63.564 62.757 0.807 RESID 91 (S): H 6.922 6.922 7.546 -0.624 RESID 92 (A): N 122.203 122.203 124.774 -2.571 RESID 92 (A): HA 3.862 3.862 4.042 -0.180 RESID 92 (A): C 180.831 180.831 179.142 1.689 RESID 92 (A): CA 56.045 56.045 55.191 0.853 RESID 92 (A): CB 18.894 18.894 18.125 0.769 RESID 92 (A): H 7.787 7.787 8.445 -0.658 RESID 93 (R): N 120.613 120.613 119.466 1.147 RESID 93 (R): HA 4.026 4.026 4.024 0.002 RESID 93 (R): C 177.924 177.924 178.218 -0.294 RESID 93 (R): CA 60.429 60.429 59.114 1.315 RESID 93 (R): CB 31.583 31.583 30.261 1.322 RESID 93 (R): H 8.112 8.112 8.186 -0.074 RESID 94 (A): N 121.200 121.200 121.757 -0.557 RESID 94 (A): HA 3.754 3.754 3.980 -0.226 RESID 94 (A): C 178.440 178.440 179.194 -0.754 RESID 94 (A): CA 56.029 56.029 55.459 0.570 RESID 94 (A): CB 19.176 19.176 18.464 0.712 RESID 94 (A): H 8.101 8.101 8.246 -0.145 RESID 95 (K): N 116.685 116.685 118.254 -1.569 RESID 95 (K): HA 3.641 3.641 3.932 -0.291 RESID 95 (K): C 177.153 177.153 178.784 -1.631 RESID 95 (K): CA 61.094 61.094 59.370 1.724 RESID 95 (K): CB 33.135 33.135 32.084 1.051 RESID 95 (K): H 7.599 7.599 7.977 -0.378 RESID 96 (Q): N 118.337 118.337 118.764 -0.427 RESID 96 (Q): HA 3.946 3.946 4.099 -0.153 RESID 96 (Q): C 179.334 179.334 178.573 0.761 RESID 96 (Q): CA 59.940 59.940 58.437 1.503 RESID 96 (Q): CB 29.294 29.294 28.559 0.735 RESID 96 (Q): H 7.754 7.754 7.897 -0.143 RESID 97 (I): N 120.633 120.633 120.091 0.542 RESID 97 (I): C 179.622 179.622 176.720 2.902 RESID 97 (I): CA 66.266 66.266 62.992 3.274 RESID 97 (I): CB 39.275 39.275 37.997 1.278 RESID 97 (I): H 8.566 8.566 8.016 0.550 RESID 98 (A): N 122.084 122.084 122.123 -0.039 RESID 98 (A): HA 3.883 3.883 4.009 -0.126 RESID 98 (A): C 177.663 177.663 179.129 -1.466 RESID 98 (A): CA 56.537 56.537 55.008 1.529 RESID 98 (A): CB 20.412 20.412 19.127 1.285 RESID 98 (A): H 8.268 8.268 7.727 0.541 RESID 99 (M): N 112.053 112.053 115.316 -3.263 RESID 99 (M): HA 3.886 3.886 4.403 -0.517 RESID 99 (M): C 177.095 177.095 177.934 -0.839 RESID 99 (M): CA 58.750 58.750 57.348 1.402 RESID 99 (M): CB 34.591 34.591 33.694 0.897 RESID 100 (G): N 104.372 104.372 108.616 -4.244 RESID 100 (G): C 174.134 174.134 173.821 0.313 RESID 100 (G): CA 45.739 45.739 44.994 0.745 RESID 100 (G): H 7.509 7.509 7.947 -0.438 RESID 101 (V): N 122.787 122.787 122.942 -0.155 RESID 101 (V): HA 3.795 3.795 4.235 -0.440 RESID 101 (V): C 175.927 175.927 174.265 1.662 RESID 101 (V): CA 63.507 63.507 62.299 1.208 RESID 101 (V): CB 32.522 32.522 32.271 0.251 RESID 101 (V): H 7.289 7.289 8.236 -0.947 RESID 102 (D): N 129.235 129.235 126.518 2.717 RESID 102 (D): HA 4.265 4.265 4.740 -0.475 RESID 102 (D): C 175.482 175.482 176.368 -0.886 RESID 102 (D): CA 57.152 57.152 54.204 2.948 RESID 102 (D): CB 41.565 41.565 41.349 0.216 RESID 102 (D): H 8.546 8.546 8.370 0.176 RESID 103 (G): N 113.812 113.812 106.864 6.948 RESID 103 (G): C 173.605 173.605 173.618 -0.013 RESID 103 (G): CA 45.623 45.623 45.403 0.220 RESID 103 (G): H 8.500 8.500 8.248 0.252 RESID 104 (A): N 122.115 122.115 124.398 -2.283 RESID 104 (A): HA 4.270 4.270 4.248 0.022 RESID 104 (A): C 175.845 175.845 177.578 -1.733 RESID 104 (A): CA 52.204 52.204 52.158 0.046 RESID 104 (A): CB 19.199 19.199 18.888 0.311 RESID 104 (A): H 7.714 7.714 7.984 -0.270 RESID 105 (N): N 123.360 123.360 122.512 0.848 RESID 105 (N): HA 4.791 4.791 4.593 0.198 RESID 105 (N): C 176.087 176.087 174.941 1.146 RESID 105 (N): CA 55.426 55.426 53.963 1.463 RESID 105 (N): CB 40.684 40.684 38.947 1.737 RESID 105 (N): H 9.144 9.144 8.839 0.305 RESID 106 (E): N 118.819 118.819 119.241 -0.422 RESID 106 (E): HA 4.877 4.877 4.391 0.486 RESID 106 (E): C 174.076 174.076 174.048 0.028 RESID 106 (E): CA 56.775 56.775 55.104 1.671 RESID 106 (E): CB 34.853 34.853 32.683 2.170 RESID 106 (E): H 7.725 7.725 7.946 -0.221 RESID 107 (V): N 122.777 122.777 122.401 0.376 RESID 107 (V): C 174.360 174.360 174.234 0.126 RESID 107 (V): CA 61.740 61.740 60.896 0.844 RESID 107 (V): CB 35.769 35.769 34.145 1.624 RESID 107 (V): H 8.681 8.681 8.187 0.494 RESID 108 (Y): N 128.545 128.545 128.352 0.193 RESID 108 (Y): C 174.442 174.442 174.454 -0.012 RESID 108 (Y): CA 57.327 57.327 56.398 0.929 RESID 108 (Y): CB 40.611 40.611 39.405 1.206 RESID 108 (Y): H 9.594 9.594 9.262 0.332 RESID 109 (N): N 121.787 121.787 122.439 -0.652 RESID 109 (N): HA 4.892 4.892 5.587 -0.695 RESID 109 (N): C 174.608 174.608 174.736 -0.128 RESID 109 (N): CA 52.984 52.984 51.668 1.316 RESID 109 (N): CB 39.208 39.208 40.564 -1.356 RESID 109 (N): H 8.899 8.899 8.778 0.121 RESID 110 (E): N 126.212 126.212 123.035 3.177 RESID 110 (E): C 174.859 174.859 174.819 0.040 RESID 110 (E): CA 54.985 54.985 55.170 -0.185 RESID 110 (E): CB 30.059 30.059 31.364 -1.305 RESID 110 (E): H 8.586 8.586 9.108 -0.522 RESID 111 (I): N 120.638 120.638 123.861 -3.223 RESID 111 (I): HA 3.385 3.385 4.450 -1.065 RESID 111 (I): C 177.395 177.395 176.720 0.675 RESID 111 (I): CA 64.041 64.041 58.712 5.329 RESID 111 (I): CB 38.786 38.786 39.617 -0.831 RESID 111 (I): H 7.510 7.510 8.853 -1.343 RESID 112 (R): N 128.288 128.288 126.749 1.539 RESID 112 (R): C 175.255 175.255 175.277 -0.022 RESID 112 (R): CA 53.742 53.742 56.350 -2.608 RESID 112 (R): CB 31.351 31.351 29.505 1.846 RESID 112 (R): H 8.382 8.382 8.685 -0.303 RESID 113 (Q): N 121.245 121.245 120.430 0.815 RESID 113 (Q): HA 4.960 4.960 4.474 0.486 RESID 113 (Q): C 176.722 176.722 174.476 2.246 RESID 113 (Q): CA 56.227 56.227 55.358 0.870 RESID 113 (Q): CB 29.898 29.898 29.221 0.677 RESID 113 (Q): H 8.565 8.565 7.277 1.288 RESID 114 (G): N 115.185 115.185 112.812 2.373 RESID 114 (G): C 171.061 171.061 173.178 -2.117 RESID 114 (G): CA 45.317 45.317 45.100 0.217 RESID 114 (G): H 8.151 8.151 8.017 0.134 RESID 115 (Q): N 115.852 115.852 122.884 -7.032 RESID 115 (Q): HA 4.484 4.484 4.673 -0.189 RESID 115 (Q): CA 54.033 54.033 53.740 0.293 RESID 115 (Q): CB 29.558 29.558 29.082 0.476 RESID 115 (Q): H 7.903 7.903 8.349 -0.446 RESID 116 (P): C 177.337 177.337 176.176 1.161 RESID 116 (P): CA 64.336 64.336 63.237 1.099 RESID 116 (P): CB 33.714 33.714 31.773 1.941 RESID 117 (I): N 118.035 118.035 123.965 -5.930 RESID 117 (I): HA 4.245 4.245 3.914 0.331 RESID 117 (I): C 175.481 175.481 176.551 -1.070 RESID 117 (I): CA 62.714 62.714 62.802 -0.088 RESID 117 (I): CB 39.312 39.312 38.387 0.925 RESID 117 (I): H 7.235 7.235 8.145 -0.910 RESID 118 (G): N 106.683 106.683 104.459 2.224 RESID 118 (G): C 174.367 174.367 174.196 0.171 RESID 118 (G): CA 44.869 44.869 44.565 0.304 RESID 118 (G): H 8.117 8.117 7.598 0.519 RESID 119 (L): N 118.761 118.761 122.253 -3.492 RESID 119 (L): HA 4.072 4.072 4.168 -0.096 RESID 119 (L): C 180.666 180.666 178.906 1.760 RESID 119 (L): CA 58.816 58.816 57.678 1.139 RESID 119 (L): CB 43.027 43.027 41.577 1.450 RESID 119 (L): H 8.388 8.388 8.521 -0.133 RESID 120 (G): N 109.088 109.088 107.294 1.794 RESID 120 (G): C 177.039 177.039 175.994 1.045 RESID 120 (G): CA 47.986 47.986 47.038 0.948 RESID 120 (G): H 8.921 8.921 8.541 0.379 RESID 121 (E): N 123.826 123.826 122.137 1.689 RESID 121 (E): HA 4.127 4.127 4.069 0.058 RESID 121 (E): C 178.795 178.795 178.888 -0.093 RESID 121 (E): CA 60.744 60.744 58.845 1.899 RESID 121 (E): CB 30.620 30.620 28.808 1.812 RESID 121 (E): H 8.173 8.173 8.602 -0.429 RESID 122 (A): N 122.626 122.626 123.939 -1.313 RESID 122 (A): HA 4.205 4.205 4.030 0.175 RESID 122 (A): C 180.721 180.721 179.764 0.957 RESID 122 (A): CA 56.059 56.059 55.214 0.845 RESID 122 (A): CB 19.080 19.080 18.388 0.692 RESID 122 (A): H 8.443 8.443 8.168 0.275 RESID 123 (S): N 114.755 114.755 113.493 1.262 RESID 123 (S): HA 4.381 4.381 4.250 0.131 RESID 123 (S): C 177.353 177.353 176.631 0.722 RESID 123 (S): CA 62.656 62.656 61.983 0.672 RESID 123 (S): CB 63.438 63.438 63.058 0.380 RESID 123 (S): H 8.349 8.349 7.873 0.476 RESID 124 (N): N 122.791 122.791 120.747 2.044 RESID 124 (N): HA 4.669 4.669 4.910 -0.241 RESID 124 (N): C 176.973 176.973 177.231 -0.258 RESID 124 (N): CA 57.570 57.570 55.788 1.782 RESID 124 (N): CB 39.520 39.520 38.635 0.885 RESID 124 (N): H 7.759 7.759 8.079 -0.320 RESID 125 (D): N 121.109 121.109 121.381 -0.272 RESID 125 (D): HA 4.448 4.448 4.370 0.078 RESID 125 (D): C 178.314 178.314 178.198 0.116 RESID 125 (D): CA 58.905 58.905 57.962 0.942 RESID 125 (D): CB 40.895 40.895 40.866 0.029 RESID 125 (D): H 8.176 8.176 8.638 -0.462 RESID 126 (T): N 115.915 115.915 115.804 0.111 RESID 126 (T): HA 3.987 3.987 4.188 -0.201 RESID 126 (T): C 176.741 176.741 176.146 0.595 RESID 126 (T): CA 67.650 67.650 67.244 0.406 RESID 126 (T): CB 69.683 69.683 68.624 1.059 RESID 126 (T): H 7.896 7.896 7.561 0.335 RESID 127 (W): N 124.991 124.991 124.628 0.363 RESID 127 (W): HA 4.431 4.431 4.371 0.060 RESID 127 (W): C 178.246 178.246 177.559 0.687 RESID 127 (W): CA 61.962 61.962 60.832 1.130 RESID 127 (W): CB 29.875 29.875 29.164 0.711 RESID 127 (W): H 7.885 7.885 7.558 0.327 RESID 128 (I): N 121.564 121.564 120.489 1.075 RESID 128 (I): HA 3.294 3.294 2.875 0.419 RESID 128 (I): C 177.992 177.992 178.132 -0.140 RESID 128 (I): CA 67.452 67.452 65.935 1.517 RESID 128 (I): CB 38.461 38.461 37.720 0.741 RESID 128 (I): H 8.767 8.767 8.751 0.016 RESID 129 (T): N 118.077 118.077 115.509 2.568 RESID 129 (T): HA 3.450 3.450 3.965 -0.515 RESID 129 (T): C 175.846 175.846 176.856 -1.010 RESID 129 (T): CA 68.366 68.366 67.276 1.090 RESID 129 (T): CB 69.176 69.176 68.135 1.041 RESID 129 (T): H 8.748 8.748 8.392 0.356 RESID 130 (T): N 116.905 116.905 117.992 -1.087 RESID 130 (T): HA 3.783 3.783 4.087 -0.304 RESID 130 (T): C 176.583 176.583 176.068 0.515 RESID 130 (T): CA 67.805 67.805 66.463 1.342 RESID 130 (T): CB 69.648 69.648 68.578 1.070 RESID 130 (T): H 8.059 8.059 8.057 0.002 RESID 131 (K): N 124.221 124.221 122.248 1.973 RESID 131 (K): HA 3.904 3.904 4.045 -0.141 RESID 131 (K): C 179.483 179.483 178.791 0.692 RESID 131 (K): CA 59.847 59.847 59.598 0.249 RESID 131 (K): CB 32.891 32.891 31.960 0.931 RESID 131 (K): H 8.146 8.146 8.071 0.075 RESID 132 (V): N 120.235 120.235 117.277 2.958 RESID 132 (V): HA 3.349 3.349 3.768 -0.419 RESID 132 (V): C 178.101 178.101 178.023 0.078 RESID 132 (V): CA 68.299 68.299 64.570 3.729 RESID 132 (V): CB 32.609 32.609 30.472 2.137 RESID 132 (V): H 9.176 9.176 8.013 1.163 RESID 133 (R): N 117.544 117.544 120.913 -3.369 RESID 133 (R): HA 3.797 3.797 3.942 -0.145 RESID 133 (R): C 178.925 178.925 178.591 0.334 RESID 133 (R): CA 61.552 61.552 60.156 1.396 RESID 133 (R): CB 31.128 31.128 29.914 1.214 RESID 133 (R): H 8.690 8.690 8.171 0.519 RESID 134 (S): N 113.254 113.254 115.961 -2.707 RESID 134 (S): HA 4.210 4.210 4.103 0.107 RESID 134 (S): C 176.870 176.870 176.880 -0.010 RESID 134 (S): CA 62.751 62.751 62.329 0.422 RESID 134 (S): CB 63.623 63.623 62.967 0.656 RESID 134 (S): H 8.074 8.074 8.478 -0.404 RESID 135 (Q): N 120.359 120.359 120.392 -0.033 RESID 135 (Q): HA 4.130 4.130 4.019 0.111 RESID 135 (Q): C 179.464 179.464 178.551 0.913 RESID 135 (Q): CA 58.853 58.853 58.943 -0.090 RESID 135 (Q): CB 29.922 29.922 28.808 1.114 RESID 135 (Q): H 7.944 7.944 7.933 0.011 RESID 136 (L): N 120.435 120.435 121.064 -0.629 RESID 136 (L): C 178.802 178.802 179.764 -0.962 RESID 136 (L): CA 59.153 59.153 58.048 1.105 RESID 136 (L): CB 42.362 42.362 42.051 0.311 RESID 136 (L): H 8.456 8.456 8.260 0.196 RESID 137 (L): N 116.989 116.989 118.095 -1.106 RESID 137 (L): HA 4.189 4.189 4.091 0.098 RESID 137 (L): C 178.647 178.647 178.714 -0.067 RESID 137 (L): CA 58.269 58.269 56.714 1.555 RESID 137 (L): CB 43.184 43.184 40.982 2.202 RESID 137 (L): H 7.714 7.714 8.594 -0.880 RESID 138 (T): N 107.380 107.380 112.040 -4.660 RESID 138 (T): HA 4.276 4.276 4.184 0.092 RESID 138 (T): C 174.668 174.668 174.607 0.061 RESID 138 (T): CA 63.230 63.230 63.594 -0.364 RESID 138 (T): CB 70.329 70.329 68.969 1.360 RESID 138 (T): H 7.450 7.450 7.772 -0.322 RESID 139 (S): N 115.703 115.703 116.621 -0.918 RESID 139 (S): HA 4.486 4.486 4.463 0.023 RESID 139 (S): C 175.546 175.546 174.079 1.467 RESID 139 (S): CA 58.670 58.670 59.230 -0.560 RESID 139 (S): CB 65.182 65.182 64.232 0.950 RESID 139 (S): H 7.221 7.221 7.572 -0.351 RESID 140 (D): N 126.239 126.239 124.619 1.620 RESID 140 (D): HA 4.566 4.566 4.411 0.155 RESID 140 (D): C 176.755 176.755 177.490 -0.735 RESID 140 (D): CA 56.569 56.569 56.466 0.103 RESID 140 (D): CB 41.422 41.422 41.215 0.207 RESID 140 (D): H 8.824 8.824 8.669 0.155 RESID 141 (L): N 117.979 117.979 119.354 -1.375 RESID 141 (L): HA 4.225 4.225 4.274 -0.049 RESID 141 (L): C 176.879 176.879 177.983 -1.104 RESID 141 (L): CA 56.843 56.843 56.250 0.593 RESID 141 (L): CB 44.608 44.608 41.987 2.621 RESID 141 (L): H 8.134 8.134 7.575 0.559 RESID 142 (V): N 112.212 112.212 118.392 -6.180 RESID 142 (V): HA 4.456 4.456 3.896 0.560 RESID 142 (V): C 175.487 175.487 174.740 0.747 RESID 142 (V): CA 61.586 61.586 62.499 -0.913 RESID 142 (V): CB 34.917 34.917 32.613 2.304 RESID 142 (V): H 7.050 7.050 7.796 -0.746 RESID 143 (K): N 125.343 125.343 127.373 -2.030 RESID 143 (K): C 177.272 177.272 177.570 -0.298 RESID 143 (K): CA 57.832 57.832 55.730 2.102 RESID 143 (K): CB 33.036 33.036 33.931 -0.895 RESID 143 (K): H 8.486 8.486 8.338 0.148 RESID 144 (S): N 119.014 119.014 119.939 -0.925 RESID 144 (S): C 175.271 175.271 175.729 -0.458 RESID 144 (S): CA 61.452 61.452 61.452 -0.000 RESID 144 (S): CB 63.947 63.947 62.696 1.251 RESID 144 (S): H 8.516 8.516 8.903 -0.387 RESID 145 (S): N 115.671 115.671 115.228 0.443 RESID 145 (S): HA 4.371 4.371 4.447 -0.076 RESID 145 (S): C 174.636 174.636 174.725 -0.089 RESID 145 (S): CA 60.795 60.795 59.525 1.270 RESID 145 (S): CB 64.536 64.536 62.519 2.017 RESID 145 (S): H 8.111 8.111 8.369 -0.258 RESID 146 (N): N 120.680 120.680 120.230 0.450 RESID 146 (N): HA 4.924 4.924 4.740 0.184 RESID 146 (N): C 173.188 173.188 173.180 0.008 RESID 146 (N): CA 53.982 53.982 54.463 -0.481 RESID 146 (N): CB 39.738 39.738 39.859 -0.121 RESID 146 (N): H 8.301 8.301 7.705 0.596 RESID 147 (V): N 117.770 117.770 117.899 -0.129 RESID 147 (V): HA 4.583 4.583 4.517 0.066 RESID 147 (V): C 174.671 174.671 174.050 0.621 RESID 147 (V): CA 62.228 62.228 60.356 1.872 RESID 147 (V): CB 35.257 35.257 34.890 0.367 RESID 147 (V): H 7.519 7.519 7.120 0.399 RESID 148 (K): N 128.488 128.488 129.253 -0.765 RESID 148 (K): HA 4.608 4.608 4.654 -0.046 RESID 148 (K): C 174.586 174.586 174.447 0.139 RESID 148 (K): CA 55.919 55.919 54.219 1.700 RESID 148 (K): CB 35.958 35.958 34.417 1.541 RESID 148 (K): H 8.852 8.852 8.892 -0.040 RESID 149 (V): N 124.716 124.716 126.832 -2.116 RESID 149 (V): HA 4.738 4.738 5.166 -0.428 RESID 149 (V): C 175.194 175.194 174.372 0.822 RESID 149 (V): CA 61.916 61.916 59.840 2.076 RESID 149 (V): CB 35.831 35.831 33.892 1.939 RESID 149 (V): H 8.398 8.398 8.618 -0.220 RESID 150 (T): N 122.209 122.209 124.312 -2.103 RESID 150 (T): HA 4.481 4.481 4.695 -0.214 RESID 150 (T): C 171.249 171.249 173.096 -1.847 RESID 150 (T): CA 62.736 62.736 60.928 1.808 RESID 150 (T): CB 72.174 72.174 70.844 1.330 RESID 150 (T): H 8.568 8.568 8.906 -0.338 RESID 151 (T): N 123.096 123.096 124.983 -1.887 RESID 151 (T): HA 5.444 5.444 4.580 0.864 RESID 151 (T): C 173.987 173.987 173.838 0.149 RESID 151 (T): CA 63.147 63.147 62.234 0.913 RESID 151 (T): CB 70.199 70.199 69.362 0.836 RESID 151 (T): H 7.918 7.918 8.536 -0.618 RESID 152 (E): N 126.410 126.410 125.370 1.040 RESID 152 (E): CA 55.349 55.349 54.797 0.552 RESID 152 (E): CB 34.084 34.084 32.873 1.211 RESID 152 (E): H 9.248 9.248 9.047 0.201 RESID 153 (N): HA 4.427 4.427 4.497 -0.070 RESID 153 (N): C 176.914 176.914 175.990 0.924 RESID 153 (N): CA 53.304 53.304 54.369 -1.065 RESID 153 (N): CB 38.376 38.376 37.178 1.198 RESID 154 (G): N 105.279 105.279 113.029 -7.750 RESID 154 (G): C 170.905 170.905 173.389 -2.484 RESID 154 (G): CA 46.791 46.791 45.130 1.661 RESID 154 (G): H 9.426 9.426 8.459 0.967 RESID 155 (E): N 122.830 122.830 119.545 3.285 RESID 155 (E): C 173.770 173.770 174.226 -0.456 RESID 155 (E): CA 55.292 55.292 55.366 -0.074 RESID 155 (E): CB 31.208 31.208 33.160 -1.952 RESID 155 (E): H 7.742 7.742 7.533 0.209 RESID 156 (V): N 127.366 127.366 125.428 1.938 RESID 156 (V): HA 4.357 4.357 4.711 -0.354 RESID 156 (V): C 173.759 173.759 173.455 0.304 RESID 156 (V): CA 62.607 62.607 60.085 2.522 RESID 156 (V): CB 34.441 34.441 33.919 0.522 RESID 156 (V): H 8.452 8.452 8.894 -0.442 RESID 157 (F): N 125.804 125.804 128.348 -2.544 RESID 157 (F): C 175.407 175.407 174.363 1.044 RESID 157 (F): CA 56.953 56.953 56.141 0.812 RESID 157 (F): CB 42.634 42.634 42.387 0.247 RESID 157 (F): H 9.672 9.672 9.310 0.362 RESID 158 (L): N 119.140 119.140 122.340 -3.200 RESID 158 (L): C 174.102 174.102 175.393 -1.291 RESID 158 (L): CA 53.165 53.165 53.728 -0.563 RESID 158 (L): CB 46.561 46.561 45.968 0.593 RESID 158 (L): H 7.509 7.509 9.301 -1.792 RESID 159 (M): N 119.471 119.471 120.053 -0.582 RESID 159 (M): HA 4.143 4.143 4.727 -0.584 RESID 159 (M): C 173.915 173.915 174.450 -0.535 RESID 159 (M): CA 54.937 54.937 54.478 0.459 RESID 159 (M): CB 39.588 39.588 37.763 1.825 RESID 160 (G): N 108.581 108.581 107.866 0.715 RESID 160 (G): C 171.109 171.109 171.241 -0.132 RESID 160 (G): CA 45.663 45.663 44.222 1.441 RESID 160 (G): H 8.259 8.259 8.388 -0.129 RESID 161 (L): N 124.573 124.573 123.039 1.534 RESID 161 (L): HA 5.339 5.339 5.059 0.280 RESID 161 (L): C 175.915 175.915 175.928 -0.013 RESID 161 (L): CA 55.199 55.199 53.736 1.463 RESID 161 (L): CB 44.401 44.401 44.097 0.304 RESID 161 (L): H 7.557 7.557 8.007 -0.450 RESID 162 (V): N 116.068 116.068 117.757 -1.689 RESID 162 (V): HA 4.872 4.872 4.803 0.069 RESID 162 (V): C 176.196 176.196 173.923 2.273 RESID 162 (V): CA 59.465 59.465 59.404 0.061 RESID 162 (V): CB 38.054 38.054 34.936 3.118 RESID 162 (V): H 8.074 8.074 8.641 -0.567 RESID 163 (T): N 110.506 110.506 112.044 -1.538 RESID 163 (T): HA 4.904 4.904 4.737 0.167 RESID 163 (T): C 176.154 176.154 175.876 0.278 RESID 163 (T): CA 61.435 61.435 60.919 0.516 RESID 163 (T): CB 72.267 72.267 71.135 1.132 RESID 163 (T): H 8.404 8.404 9.359 -0.955 RESID 164 (E): N 120.861 120.861 120.595 0.266 RESID 164 (E): HA 3.834 3.834 4.184 -0.350 RESID 164 (E): C 179.011 179.011 178.951 0.060 RESID 164 (E): CA 61.681 61.681 60.016 1.665 RESID 164 (E): CB 30.191 30.191 28.971 1.220 RESID 164 (E): H 9.096 9.096 8.922 0.174 RESID 165 (R): N 118.341 118.341 119.767 -1.426 RESID 165 (R): HA 4.021 4.021 4.051 -0.030 RESID 165 (R): C 179.511 179.511 178.868 0.643 RESID 165 (R): CA 60.433 60.433 59.773 0.660 RESID 165 (R): CB 31.087 31.087 30.301 0.786 RESID 165 (R): H 8.291 8.291 7.739 0.552 RESID 166 (E): N 121.042 121.042 119.511 1.531 RESID 166 (E): HA 3.788 3.788 4.060 -0.272 RESID 166 (E): C 177.706 177.706 178.690 -0.984 RESID 166 (E): CA 59.949 59.949 59.521 0.428 RESID 166 (E): CB 31.872 31.872 29.007 2.865 RESID 166 (E): H 7.553 7.553 8.235 -0.682 RESID 167 (A): N 120.640 120.640 122.733 -2.093 RESID 167 (A): HA 3.272 3.272 4.132 -0.860 RESID 167 (A): C 180.024 180.024 179.470 0.554 RESID 167 (A): CA 55.641 55.641 55.199 0.442 RESID 167 (A): CB 21.064 21.064 18.677 2.387 RESID 167 (A): H 8.259 8.259 8.560 -0.301 RESID 168 (K): N 117.065 117.065 119.583 -2.518 RESID 168 (K): HA 3.973 3.973 3.979 -0.006 RESID 168 (K): C 178.704 178.704 178.513 0.191 RESID 168 (K): CA 59.996 59.996 58.765 1.231 RESID 168 (K): CB 33.356 33.356 32.191 1.165 RESID 168 (K): H 7.535 7.535 8.221 -0.686 RESID 169 (A): N 120.746 120.746 121.148 -0.402 RESID 169 (A): HA 4.188 4.188 4.001 0.187 RESID 169 (A): C 179.694 179.694 179.095 0.599 RESID 169 (A): CA 55.795 55.795 55.058 0.737 RESID 169 (A): CB 19.795 19.795 18.138 1.657 RESID 169 (A): H 7.580 7.580 7.675 -0.095 RESID 170 (A): N 118.980 118.980 121.598 -2.618 RESID 170 (A): HA 3.865 3.865 3.843 0.022 RESID 170 (A): C 178.507 178.507 178.985 -0.478 RESID 170 (A): CA 56.023 56.023 55.021 1.002 RESID 170 (A): CB 19.204 19.204 18.466 0.738 RESID 170 (A): H 8.769 8.769 8.140 0.629 RESID 171 (A): N 118.298 118.298 120.615 -2.317 RESID 171 (A): HA 3.869 3.869 3.735 0.134 RESID 171 (A): C 179.203 179.203 179.113 0.090 RESID 171 (A): CA 56.351 56.351 54.711 1.640 RESID 171 (A): CB 19.188 19.188 17.893 1.295 RESID 171 (A): H 7.925 7.925 7.998 -0.073 RESID 172 (D): N 118.848 118.848 119.927 -1.079 RESID 172 (D): HA 4.239 4.239 4.327 -0.088 RESID 172 (D): C 179.525 179.525 178.597 0.928 RESID 172 (D): CA 58.445 58.445 57.400 1.045 RESID 172 (D): CB 42.059 42.059 40.731 1.328 RESID 172 (D): H 8.117 8.117 8.020 0.097 RESID 173 (I): N 120.033 120.033 119.732 0.301 RESID 173 (I): HA 3.509 3.509 3.719 -0.210 RESID 173 (I): C 179.201 179.201 178.286 0.915 RESID 173 (I): CA 66.398 66.398 62.817 3.581 RESID 173 (I): CB 39.670 39.670 36.552 3.118 RESID 173 (I): H 8.240 8.240 7.998 0.242 RESID 174 (A): N 120.173 120.173 122.155 -1.982 RESID 174 (A): HA 3.886 3.886 3.978 -0.092 RESID 174 (A): C 177.672 177.672 179.589 -1.917 RESID 174 (A): CA 56.380 56.380 55.147 1.234 RESID 174 (A): CB 20.197 20.197 18.234 1.963 RESID 174 (A): H 8.197 8.197 8.054 0.143 RESID 175 (S): N 108.010 108.010 111.927 -3.917 RESID 175 (S): C 174.965 174.965 175.236 -0.271 RESID 175 (S): CA 61.762 61.762 61.001 0.761 RESID 175 (S): CB 64.079 64.079 63.585 0.494 RESID 175 (S): H 7.974 7.974 7.717 0.257 RESID 176 (R): N 119.407 119.407 121.279 -1.872 RESID 176 (R): HA 4.356 4.356 4.326 0.030 RESID 176 (R): C 176.356 176.356 176.449 -0.093 RESID 176 (R): CA 57.232 57.232 56.713 0.519 RESID 176 (R): CB 31.991 31.991 31.535 0.456 RESID 176 (R): H 7.106 7.106 7.575 -0.469 RESID 177 (V): N 123.370 123.370 118.920 4.450 RESID 177 (V): HA 3.813 3.813 4.006 -0.193 RESID 177 (V): C 176.045 176.045 175.853 0.192 RESID 177 (V): CA 64.456 64.456 63.145 1.311 RESID 177 (V): CB 32.353 32.353 31.958 0.395 RESID 177 (V): H 7.164 7.164 7.998 -0.834 RESID 178 (S): N 124.502 124.502 121.304 3.198 RESID 178 (S): HA 4.134 4.134 4.465 -0.331 RESID 178 (S): C 174.839 174.839 175.899 -1.060 RESID 178 (S): CA 61.111 61.111 59.286 1.825 RESID 178 (S): CB 63.956 63.956 63.876 0.081 RESID 178 (S): H 8.614 8.614 8.459 0.155 RESID 179 (G): N 113.033 113.033 109.445 3.588 RESID 179 (G): C 174.218 174.218 174.111 0.107 RESID 179 (G): CA 45.624 45.624 44.965 0.659 RESID 179 (G): H 8.641 8.641 8.749 -0.108 RESID 180 (V): N 120.308 120.308 122.906 -2.598 RESID 180 (V): C 177.308 177.308 176.381 0.927 RESID 180 (V): CA 65.359 65.359 62.694 2.666 RESID 180 (V): CB 33.044 33.044 31.096 1.948 RESID 180 (V): H 7.420 7.420 7.629 -0.209 RESID 181 (K): N 128.378 128.378 127.337 1.041 RESID 181 (K): HA 4.248 4.248 4.267 -0.019 RESID 181 (K): CA 58.138 58.138 57.555 0.583 RESID 181 (K): CB 35.204 35.204 33.075 2.129 RESID 181 (K): H 9.219 9.219 8.569 0.650 RESID 182 (R): N 116.903 116.903 118.998 -2.095 RESID 182 (R): C 172.453 172.453 173.501 -1.048 RESID 182 (R): CA 56.369 56.369 55.484 0.884 RESID 182 (R): CB 34.045 34.045 32.394 1.651 RESID 182 (R): H 7.368 7.368 7.659 -0.291 RESID 183 (V): N 124.241 124.241 124.872 -0.631 RESID 183 (V): HA 4.788 4.788 5.269 -0.481 RESID 183 (V): C 174.415 174.415 175.727 -1.312 RESID 183 (V): CA 61.776 61.776 60.284 1.492 RESID 183 (V): CB 35.232 35.232 34.481 0.751 RESID 183 (V): H 8.585 8.585 8.425 0.160 RESID 184 (T): N 127.394 127.394 123.323 4.071 RESID 184 (T): C 173.659 173.659 173.518 0.141 RESID 184 (T): CA 62.080 62.080 61.133 0.947 RESID 184 (T): CB 70.757 70.757 70.886 -0.129 RESID 184 (T): H 9.265 9.265 8.841 0.424 RESID 185 (T): N 116.034 116.034 121.525 -5.491 RESID 185 (T): HA 4.295 4.295 5.199 -0.904 RESID 185 (T): C 172.793 172.793 174.591 -1.798 RESID 185 (T): CA 60.672 60.672 61.407 -0.735 RESID 185 (T): CB 70.517 70.517 70.347 0.170 RESID 185 (T): H 8.778 8.778 8.822 -0.044 RESID 186 (A): N 128.899 128.899 131.711 -2.812 RESID 186 (A): HA 4.511 4.511 4.637 -0.126 RESID 186 (A): C 176.369 176.369 175.537 0.832 RESID 186 (A): CA 51.345 51.345 50.484 0.861 RESID 186 (A): CB 18.315 18.315 17.750 0.565 RESID 186 (A): H 8.417 8.417 8.698 -0.281 RESID 187 (F): N 119.217 119.217 118.872 0.345 RESID 187 (F): HA 4.752 4.752 5.003 -0.251 RESID 187 (F): C 175.942 175.942 175.110 0.832 RESID 187 (F): CA 58.675 58.675 55.238 3.437 RESID 187 (F): CB 41.500 41.500 39.242 2.257 RESID 187 (F): H 8.001 8.001 7.866 0.135 RESID 188 (T): N 118.642 118.642 118.531 0.111 RESID 188 (T): HA 4.321 4.321 3.915 0.406 RESID 188 (T): C 172.658 172.658 172.227 0.431 RESID 188 (T): CA 62.719 62.719 59.404 3.315 RESID 188 (T): CB 71.311 71.311 70.348 0.963 RESID 188 (T): H 8.827 8.827 8.301 0.526 RESID 189 (F): N 123.641 123.641 124.907 -1.266 RESID 189 (F): HA 5.586 5.586 5.544 0.042 RESID 189 (F): C 177.333 177.333 176.509 0.824 RESID 189 (F): CA 57.927 57.927 55.277 2.650 RESID 189 (F): CB 40.986 40.986 39.280 1.706 RESID 189 (F): H 8.584 8.584 8.099 0.485 RESID 190 (I): N 123.187 123.187 126.207 -3.020 RESID 190 (I): HA 4.072 4.072 4.113 -0.041 RESID 190 (I): C 175.978 175.978 177.010 -1.032 RESID 190 (I): CA 61.931 61.931 61.902 0.029 RESID 190 (I): CB 40.896 40.896 37.371 3.525 RESID 190 (I): H 8.158 8.158 8.679 -0.521 RESID 191 (K): N 126.625 126.625 128.044 -1.419 RESID 191 (K): HA 4.395 4.395 3.912 0.483 RESID 191 (K): C 176.830 176.830 176.338 0.492 RESID 191 (K): CA 57.262 57.262 58.363 -1.101 RESID 191 (K): CB 34.168 34.168 32.065 2.103 RESID 191 (K): H 8.556 8.556 9.126 -0.570 RESID 192 (G): N 110.452 110.452 105.262 5.190 RESID 192 (G): C 174.485 174.485 175.017 -0.532 RESID 192 (G): CA 46.216 46.216 45.087 1.129 RESID 192 (G): H 8.496 8.496 8.303 0.193 RESID 193 (G): N 109.018 109.018 107.347 1.671 RESID 193 (G): C 174.313 174.313 173.600 0.713 RESID 193 (G): CA 46.237 46.237 45.421 0.816 RESID 193 (G): H 8.408 8.408 7.834 0.574 RESID 194 (L): N 121.462 121.462 120.883 0.579 RESID 194 (L): HA 4.305 4.305 4.638 -0.333 RESID 194 (L): C 177.477 177.477 174.525 2.952 RESID 194 (L): CA 56.150 56.150 53.564 2.586 RESID 194 (L): CB 43.316 43.316 45.807 -2.491 RESID 194 (L): H 8.191 8.191 7.708 0.483 RESID 195 (E): N 121.232 121.232 119.788 1.444 RESID 195 (E): HA 4.178 4.178 4.612 -0.434 RESID 195 (E): C 176.233 176.233 175.161 1.072 RESID 195 (E): CA 57.534 57.534 55.309 2.225 RESID 195 (E): CB 31.060 31.060 31.473 -0.413 RESID 195 (E): H 8.495 8.495 8.213 0.282 N HA C CA CB H RESID 22 (A): -0.710 -0.212 0.992 0.681 0.151 0.427 RESID 23 (A): -3.422 -0.131 -1.054 1.791 1.202 0.009 RESID 24 (V): -5.038 -0.113 0.416 1.478 3.227 -0.529 RESID 25 (V): 0.244 -0.166 0.237 1.712 1.312 0.341 RESID 26 (G): -2.261 ----- -0.827 1.091 ----- 0.156 RESID 27 (T): -7.097 0.029 0.389 0.258 2.597 0.365 RESID 28 (A): -3.233 -0.135 1.002 1.010 0.233 0.199 RESID 29 (A): -2.045 -0.141 0.005 1.608 0.659 0.514 RESID 30 (V): 0.816 -0.179 0.644 2.264 1.278 -0.003 RESID 31 (G): 3.878 ----- 0.116 0.624 ----- 0.115 RESID 32 (T): -2.851 -0.027 -0.683 0.979 1.671 -0.139 RESID 33 (K): 0.232 -0.145 0.469 1.529 3.040 0.000 RESID 34 (A): 0.065 -0.083 -0.853 1.215 0.796 -0.253 RESID 35 (A): -3.411 -0.065 0.077 2.045 1.931 -0.141 RESID 36 (T): -6.876 0.066 0.237 0.025 2.426 -0.109 RESID 37 (D): -1.515 0.101 ----- 1.066 0.278 0.554 RESID 38 (P): ----- 0.093 0.633 1.216 0.919 ----- RESID 39 (R): 1.351 0.118 0.867 1.480 1.780 -0.074 RESID 40 (S): 1.136 0.187 0.603 0.327 0.715 -0.072 RESID 41 (V): 4.163 0.470 0.732 1.200 3.378 0.153 RESID 42 (G): 2.515 ----- 0.020 0.752 ----- 0.272 RESID 43 (T): -4.161 -0.177 0.356 0.991 1.637 -0.276 RESID 44 (Q): -0.788 -0.196 1.074 0.593 0.158 -0.456 RESID 45 (V): 10.298 -0.233 0.613 1.891 0.976 1.004 RESID 46 (D): 1.533 -0.401 -0.357 2.022 -0.638 -0.085 RESID 47 (D): -5.360 -0.124 -0.242 1.946 1.186 -0.253 RESID 48 (G): -0.691 ----- 0.940 0.777 ----- -0.120 RESID 49 (T): 0.434 -0.209 -0.388 0.989 0.248 0.038 RESID 50 (L): 1.711 -0.090 -0.202 1.018 0.448 -0.173 RESID 51 (E): -2.305 -0.440 -0.441 1.351 0.179 0.403 RESID 52 (V): 0.087 0.094 1.364 0.405 1.539 -0.813 RESID 53 (R): 0.768 0.053 1.678 0.976 2.167 0.344 RESID 54 (V): 4.721 -0.107 -0.205 2.212 1.537 0.518 RESID 55 (N): -2.020 -0.080 0.863 1.398 1.226 0.086 RESID 56 (S): -0.848 -0.054 0.242 1.393 0.448 0.248 RESID 57 (A): -0.631 -0.014 1.404 1.399 0.953 -0.134 RESID 58 (L): 0.249 -0.005 0.506 1.419 0.925 0.174 RESID 59 (S): 0.332 -0.202 -0.708 1.512 1.078 0.109 RESID 60 (K): -2.178 -0.059 -0.595 -0.128 0.685 -0.143 RESID 61 (D): 3.090 0.084 -0.629 -0.184 1.652 -0.164 RESID 62 (E): 5.508 -0.321 0.162 2.720 -0.127 0.244 RESID 63 (Q): -2.191 0.013 -0.010 1.644 1.694 0.050 RESID 64 (I): 1.133 -0.342 1.365 2.675 0.133 -0.399 RESID 65 (K): 1.701 -0.490 1.107 2.436 0.280 0.356 RESID 66 (K): -6.037 0.094 0.846 0.422 2.170 -0.498 RESID 67 (E): -1.408 0.055 -0.196 1.505 1.932 0.382 RESID 68 (A): -2.856 0.372 -0.403 -0.024 0.997 0.559 RESID 69 (R): 1.953 -0.434 -0.901 1.385 1.060 -0.265 RESID 70 (I): 0.508 -0.128 -0.129 0.569 0.522 -0.168 RESID 71 (N): 3.533 0.158 -1.134 1.470 0.795 0.119 RESID 72 (V): -2.090 0.202 0.400 1.175 2.468 -0.138 RESID 73 (T): 1.189 -0.022 -1.451 0.772 1.209 -0.379 RESID 74 (A): 1.134 0.666 0.851 -0.247 2.294 1.508 RESID 75 (Y): -3.024 -0.121 0.492 1.864 -0.368 0.170 RESID 76 (Q): 6.796 -0.150 1.627 -0.027 0.993 0.833 RESID 77 (G): 1.786 ----- -0.094 1.792 ----- 0.726 RESID 78 (K): 0.487 0.182 0.306 2.051 -0.374 0.653 RESID 79 (V): 4.899 -0.421 -1.921 1.133 1.277 0.455 RESID 80 (L): 4.121 -0.677 0.209 1.485 -0.831 0.262 RESID 81 (L): -3.078 -0.557 -0.721 0.405 -1.932 -0.622 RESID 82 (V): -3.622 -1.459 -1.320 0.228 -0.248 -0.568 RESID 83 (G): 0.391 ----- 3.181 -1.176 ----- 1.859 RESID 84 (Q): 3.574 ----- 1.095 1.777 0.987 0.041 RESID 85 (S): -4.422 ----- ----- 7.070 1.239 -0.213 RESID 86 (P): ----- -0.132 0.142 1.555 1.120 ----- RESID 87 (N): -4.581 0.011 0.737 1.029 1.702 -0.341 RESID 88 (A): -1.267 -0.090 0.584 0.995 0.764 0.219 RESID 89 (E): 1.773 -0.013 0.828 1.525 0.916 -0.438 RESID 90 (L): -0.973 -0.116 -0.668 1.264 -0.200 0.464 RESID 91 (S): -2.382 -0.176 -0.799 -0.424 0.807 -0.624 RESID 92 (A): -2.571 -0.180 1.689 0.853 0.769 -0.658 RESID 93 (R): 1.147 0.002 -0.294 1.315 1.322 -0.074 RESID 94 (A): -0.557 -0.226 -0.754 0.570 0.712 -0.145 RESID 95 (K): -1.569 -0.291 -1.631 1.724 1.051 -0.378 RESID 96 (Q): -0.427 -0.153 0.761 1.503 0.735 -0.143 RESID 97 (I): 0.542 ----- 2.902 3.274 1.278 0.550 RESID 98 (A): -0.039 -0.126 -1.466 1.529 1.285 0.541 RESID 99 (M): -3.263 -0.517 -0.839 1.402 0.897 ----- RESID 100 (G): -4.244 ----- 0.313 0.745 ----- -0.438 RESID 101 (V): -0.155 -0.440 1.662 1.208 0.251 -0.947 RESID 102 (D): 2.717 -0.475 -0.886 2.948 0.216 0.176 RESID 103 (G): 6.948 ----- -0.013 0.220 ----- 0.252 RESID 104 (A): -2.283 0.022 -1.733 0.046 0.311 -0.270 RESID 105 (N): 0.848 0.198 1.146 1.463 1.737 0.305 RESID 106 (E): -0.422 0.486 0.028 1.671 2.170 -0.221 RESID 107 (V): 0.376 ----- 0.126 0.844 1.624 0.494 RESID 108 (Y): 0.193 ----- -0.012 0.929 1.206 0.332 RESID 109 (N): -0.652 -0.695 -0.128 1.316 -1.356 0.121 RESID 110 (E): 3.177 ----- 0.040 -0.185 -1.305 -0.522 RESID 111 (I): -3.223 -1.065 0.675 5.329 -0.831 -1.343 RESID 112 (R): 1.539 ----- -0.022 -2.608 1.846 -0.303 RESID 113 (Q): 0.815 0.486 2.246 0.870 0.677 1.288 RESID 114 (G): 2.373 ----- -2.117 0.217 ----- 0.134 RESID 115 (Q): -7.032 -0.189 ----- 0.293 0.476 -0.446 RESID 116 (P): ----- ----- 1.161 1.099 1.941 ----- RESID 117 (I): -5.930 0.331 -1.070 -0.088 0.925 -0.910 RESID 118 (G): 2.224 ----- 0.171 0.304 ----- 0.519 RESID 119 (L): -3.492 -0.096 1.760 1.139 1.450 -0.133 RESID 120 (G): 1.794 ----- 1.045 0.948 ----- 0.379 RESID 121 (E): 1.689 0.058 -0.093 1.899 1.812 -0.429 RESID 122 (A): -1.313 0.175 0.957 0.845 0.692 0.275 RESID 123 (S): 1.262 0.131 0.722 0.672 0.380 0.476 RESID 124 (N): 2.044 -0.241 -0.258 1.782 0.885 -0.320 RESID 125 (D): -0.272 0.078 0.116 0.942 0.029 -0.462 RESID 126 (T): 0.111 -0.201 0.595 0.406 1.059 0.335 RESID 127 (W): 0.363 0.060 0.687 1.130 0.711 0.327 RESID 128 (I): 1.075 0.419 -0.140 1.517 0.741 0.016 RESID 129 (T): 2.568 -0.515 -1.010 1.090 1.041 0.356 RESID 130 (T): -1.087 -0.304 0.515 1.342 1.070 0.002 RESID 131 (K): 1.973 -0.141 0.692 0.249 0.931 0.075 RESID 132 (V): 2.958 -0.419 0.078 3.729 2.137 1.163 RESID 133 (R): -3.369 -0.145 0.334 1.396 1.214 0.519 RESID 134 (S): -2.707 0.107 -0.010 0.422 0.656 -0.404 RESID 135 (Q): -0.033 0.111 0.913 -0.090 1.114 0.011 RESID 136 (L): -0.629 ----- -0.962 1.105 0.311 0.196 RESID 137 (L): -1.106 0.098 -0.067 1.555 2.202 -0.880 RESID 138 (T): -4.660 0.092 0.061 -0.364 1.360 -0.322 RESID 139 (S): -0.918 0.023 1.467 -0.560 0.950 -0.351 RESID 140 (D): 1.620 0.155 -0.735 0.103 0.207 0.155 RESID 141 (L): -1.375 -0.049 -1.104 0.593 2.621 0.559 RESID 142 (V): -6.180 0.560 0.747 -0.913 2.304 -0.746 RESID 143 (K): -2.030 ----- -0.298 2.102 -0.895 0.148 RESID 144 (S): -0.925 ----- -0.458 -0.000 1.251 -0.387 RESID 145 (S): 0.443 -0.076 -0.089 1.270 2.017 -0.258 RESID 146 (N): 0.450 0.184 0.008 -0.481 -0.121 0.596 RESID 147 (V): -0.129 0.066 0.621 1.872 0.367 0.399 RESID 148 (K): -0.765 -0.046 0.139 1.700 1.541 -0.040 RESID 149 (V): -2.116 -0.428 0.822 2.076 1.939 -0.220 RESID 150 (T): -2.103 -0.214 -1.847 1.808 1.330 -0.338 RESID 151 (T): -1.887 0.864 0.149 0.913 0.836 -0.618 RESID 152 (E): 1.040 ----- ----- 0.552 1.211 0.201 RESID 153 (N): ----- -0.070 0.924 -1.065 1.198 ----- RESID 154 (G): -7.750 ----- -2.484 1.661 ----- 0.967 RESID 155 (E): 3.285 ----- -0.456 -0.074 -1.952 0.209 RESID 156 (V): 1.938 -0.354 0.304 2.522 0.522 -0.442 RESID 157 (F): -2.544 ----- 1.044 0.812 0.247 0.362 RESID 158 (L): -3.200 ----- -1.291 -0.563 0.593 -1.792 RESID 159 (M): -0.582 -0.584 -0.535 0.459 1.825 ----- RESID 160 (G): 0.715 ----- -0.132 1.441 ----- -0.129 RESID 161 (L): 1.534 0.280 -0.013 1.463 0.304 -0.450 RESID 162 (V): -1.689 0.069 2.273 0.061 3.118 -0.567 RESID 163 (T): -1.538 0.167 0.278 0.516 1.132 -0.955 RESID 164 (E): 0.266 -0.350 0.060 1.665 1.220 0.174 RESID 165 (R): -1.426 -0.030 0.643 0.660 0.786 0.552 RESID 166 (E): 1.531 -0.272 -0.984 0.428 2.865 -0.682 RESID 167 (A): -2.093 -0.860 0.554 0.442 2.387 -0.301 RESID 168 (K): -2.518 -0.006 0.191 1.231 1.165 -0.686 RESID 169 (A): -0.402 0.187 0.599 0.737 1.657 -0.095 RESID 170 (A): -2.618 0.022 -0.478 1.002 0.738 0.629 RESID 171 (A): -2.317 0.134 0.090 1.640 1.295 -0.073 RESID 172 (D): -1.079 -0.088 0.928 1.045 1.328 0.097 RESID 173 (I): 0.301 -0.210 0.915 3.581 3.118 0.242 RESID 174 (A): -1.982 -0.092 -1.917 1.234 1.963 0.143 RESID 175 (S): -3.917 ----- -0.271 0.761 0.494 0.257 RESID 176 (R): -1.872 0.030 -0.093 0.519 0.456 -0.469 RESID 177 (V): 4.450 -0.193 0.192 1.311 0.395 -0.834 RESID 178 (S): 3.198 -0.331 -1.060 1.825 0.081 0.155 RESID 179 (G): 3.588 ----- 0.107 0.659 ----- -0.108 RESID 180 (V): -2.598 ----- 0.927 2.666 1.948 -0.209 RESID 181 (K): 1.041 -0.019 ----- 0.583 2.129 0.650 RESID 182 (R): -2.095 ----- -1.048 0.884 1.651 -0.291 RESID 183 (V): -0.631 -0.481 -1.312 1.492 0.751 0.160 RESID 184 (T): 4.071 ----- 0.141 0.947 -0.129 0.424 RESID 185 (T): -5.491 -0.904 -1.798 -0.735 0.170 -0.044 RESID 186 (A): -2.812 -0.126 0.832 0.861 0.565 -0.281 RESID 187 (F): 0.345 -0.251 0.832 3.437 2.257 0.135 RESID 188 (T): 0.111 0.406 0.431 3.315 0.963 0.526 RESID 189 (F): -1.266 0.042 0.824 2.650 1.706 0.485 RESID 190 (I): -3.020 -0.041 -1.032 0.029 3.525 -0.521 RESID 191 (K): -1.419 0.483 0.492 -1.101 2.103 -0.570 RESID 192 (G): 5.190 ----- -0.532 1.129 ----- 0.193 RESID 193 (G): 1.671 ----- 0.713 0.816 ----- 0.574 RESID 194 (L): 0.579 -0.333 2.952 2.586 -2.491 0.483 RESID 195 (E): 1.444 -0.434 1.072 2.225 -0.413 0.282 DATA CS_STAT_INFO N RMS: 2.892 ppm Count: 171 Average Difference: 0.417 +/- 2.870 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 172 Average Difference: 0.044 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.959 ppm Count: 170 Average Difference: -0.143 +/- 0.951 ppm DATA CS_STAT_INFO CA RMS: 1.557 ppm Count: 175 Average Difference: -1.120 +/- 1.085 ppm DATA CS_STAT_INFO CB RMS: 1.435 ppm Count: 159 Average Difference: -1.025 +/- 1.007 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 169 Average Difference: -0.014 +/- 0.495 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 21 (A): N 127.789 127.789 129.771 -1.982 RESID 21 (A): HA 4.324 4.324 4.631 -0.307 RESID 21 (A): C 177.168 177.168 177.317 -0.149 RESID 21 (A): CA 53.291 53.291 51.773 1.518 RESID 21 (A): CB 20.155 20.155 18.546 1.609 RESID 21 (A): H 8.335 8.335 8.609 -0.274 RESID 22 (A): N 123.346 123.346 128.336 -4.990 RESID 22 (A): HA 4.288 4.288 4.379 -0.091 RESID 22 (A): C 177.313 177.313 176.794 0.519 RESID 22 (A): CA 53.111 53.111 51.499 1.611 RESID 22 (A): CB 20.474 20.474 18.106 2.368 RESID 22 (A): H 8.067 8.067 8.734 -0.667 RESID 23 (A): N 123.325 123.325 126.628 -3.303 RESID 23 (A): HA 4.290 4.290 4.450 -0.160 RESID 23 (A): C 177.255 177.255 176.539 0.716 RESID 23 (A): CA 53.157 53.157 51.649 1.508 RESID 23 (A): CB 20.565 20.565 18.344 2.221 RESID 23 (A): H 8.222 8.222 8.043 0.179 RESID 24 (V): N 119.719 119.719 123.559 -3.840 RESID 24 (V): HA 3.979 3.979 4.352 -0.373 RESID 24 (V): C 175.486 175.486 174.970 0.516 RESID 24 (V): CA 63.610 63.610 61.686 1.924 RESID 24 (V): CB 33.682 33.682 32.544 1.138 RESID 24 (V): H 8.024 8.024 7.765 0.259 RESID 25 (V): N 124.681 124.681 128.793 -4.112 RESID 25 (V): HA 4.105 4.105 4.327 -0.222 RESID 25 (V): C 176.474 176.474 176.328 0.146 RESID 25 (V): CA 62.955 62.955 62.379 0.576 RESID 25 (V): CB 33.800 33.800 32.241 1.559 RESID 25 (V): H 8.163 8.163 8.489 -0.326 RESID 26 (G): N 114.084 114.084 114.928 -0.844 RESID 26 (G): C 173.504 173.504 174.085 -0.581 RESID 26 (G): CA 45.708 45.708 45.001 0.707 RESID 26 (G): H 8.708 8.708 8.556 0.152 RESID 27 (T): N 112.911 112.911 117.011 -4.100 RESID 27 (T): HA 4.278 4.278 4.310 -0.032 RESID 27 (T): C 174.608 174.608 174.292 0.316 RESID 27 (T): CA 62.387 62.387 62.823 -0.436 RESID 27 (T): CB 71.565 71.565 69.490 2.075 RESID 27 (T): H 8.144 8.144 7.654 0.490 RESID 28 (A): N 126.827 126.827 129.648 -2.821 RESID 28 (A): HA 4.361 4.361 4.486 -0.125 RESID 28 (A): C 177.378 177.378 176.455 0.923 RESID 28 (A): CA 53.301 53.301 51.993 1.308 RESID 28 (A): CB 20.067 20.067 19.819 0.248 RESID 28 (A): H 8.565 8.565 8.257 0.308 RESID 29 (A): N 124.929 124.929 125.703 -0.774 RESID 29 (A): HA 4.358 4.358 4.424 -0.066 RESID 29 (A): C 177.686 177.686 176.916 0.770 RESID 29 (A): CA 53.347 53.347 52.357 0.990 RESID 29 (A): CB 20.121 20.121 19.405 0.716 RESID 29 (A): H 8.561 8.561 8.046 0.515 RESID 30 (V): N 119.449 119.449 119.938 -0.489 RESID 30 (V): HA 4.031 4.031 4.333 -0.302 RESID 30 (V): C 176.732 176.732 174.923 1.809 RESID 30 (V): CA 63.739 63.739 62.488 1.251 RESID 30 (V): CB 33.525 33.525 33.803 -0.278 RESID 30 (V): H 8.199 8.199 8.158 0.041 RESID 31 (G): N 113.570 113.570 114.933 -1.363 RESID 31 (G): C 173.927 173.927 173.510 0.417 RESID 31 (G): CA 45.737 45.737 45.089 0.648 RESID 31 (G): H 8.408 8.408 8.280 0.128 RESID 32 (T): N 115.558 115.558 118.877 -3.319 RESID 32 (T): HA 4.390 4.390 4.555 -0.165 RESID 32 (T): C 174.286 174.286 174.599 -0.313 RESID 32 (T): CA 62.866 62.866 61.844 1.022 RESID 32 (T): CB 71.394 71.394 69.637 1.757 RESID 32 (T): H 8.159 8.159 8.142 0.017 RESID 33 (K): N 125.475 125.475 126.901 -1.426 RESID 33 (K): HA 4.385 4.385 4.600 -0.215 RESID 33 (K): C 176.047 176.047 174.944 1.103 RESID 33 (K): CA 57.307 57.307 55.510 1.797 RESID 33 (K): CB 34.152 34.152 33.596 0.556 RESID 33 (K): H 8.566 8.566 8.401 0.165 RESID 34 (A): N 125.792 125.792 123.642 2.150 RESID 34 (A): HA 4.292 4.292 4.571 -0.279 RESID 34 (A): C 177.258 177.258 176.558 0.700 RESID 34 (A): CA 53.174 53.174 51.753 1.421 RESID 34 (A): CB 20.591 20.591 20.560 0.031 RESID 34 (A): H 8.192 8.192 8.254 -0.062 RESID 35 (A): N 123.435 123.435 125.194 -1.759 RESID 35 (A): HA 4.361 4.361 4.622 -0.261 RESID 35 (A): C 177.752 177.752 176.955 0.797 RESID 35 (A): CA 53.530 53.530 51.765 1.765 RESID 35 (A): CB 20.117 20.117 19.349 0.768 RESID 35 (A): H 8.331 8.331 8.189 0.142 RESID 36 (T): N 113.087 113.087 118.085 -4.998 RESID 36 (T): HA 4.276 4.276 4.202 0.074 RESID 36 (T): C 174.021 174.021 174.527 -0.506 RESID 36 (T): CA 62.599 62.599 62.859 -0.261 RESID 36 (T): CB 70.801 70.801 69.144 1.657 RESID 36 (T): H 8.011 8.011 8.325 -0.314 RESID 37 (D): N 124.568 124.568 127.434 -2.866 RESID 37 (D): HA 4.897 4.897 4.924 -0.027 RESID 37 (D): CA 52.826 52.826 50.922 1.904 RESID 37 (D): CB 42.509 42.509 43.719 -1.210 RESID 37 (D): H 8.385 8.385 8.426 -0.041 RESID 38 (P): HA 4.406 4.406 4.334 0.072 RESID 38 (P): C 177.563 177.563 177.947 -0.384 RESID 38 (P): CA 64.966 64.966 64.612 0.354 RESID 38 (P): CB 33.137 33.137 32.021 1.116 RESID 39 (R): N 118.650 118.650 120.490 -1.840 RESID 39 (R): HA 4.253 4.253 4.379 -0.126 RESID 39 (R): C 177.031 177.031 176.522 0.509 RESID 39 (R): CA 57.624 57.624 55.931 1.693 RESID 39 (R): CB 31.158 31.158 28.895 2.263 RESID 39 (R): H 8.447 8.447 7.950 0.497 RESID 40 (S): N 115.525 115.525 115.872 -0.347 RESID 40 (S): HA 4.449 4.449 4.312 0.137 RESID 40 (S): C 174.646 174.646 175.246 -0.600 RESID 40 (S): CA 59.384 59.384 59.814 -0.430 RESID 40 (S): CB 64.705 64.705 63.722 0.983 RESID 40 (S): H 8.069 8.069 7.903 0.166 RESID 41 (V): N 121.035 121.035 121.186 -0.151 RESID 41 (V): HA 4.135 4.135 3.733 0.402 RESID 41 (V): C 176.664 176.664 177.021 -0.357 RESID 41 (V): CA 63.497 63.497 63.181 0.316 RESID 41 (V): CB 33.529 33.529 30.987 2.542 RESID 41 (V): H 7.945 7.945 8.170 -0.225 RESID 42 (G): N 111.918 111.918 109.627 2.291 RESID 42 (G): C 174.263 174.263 174.915 -0.652 RESID 42 (G): CA 46.257 46.257 45.504 0.753 RESID 42 (G): H 8.417 8.417 8.471 -0.054 RESID 43 (T): N 114.612 114.612 118.292 -3.680 RESID 43 (T): HA 4.276 4.276 4.319 -0.043 RESID 43 (T): C 174.296 174.296 174.232 0.064 RESID 43 (T): CA 62.747 62.747 61.998 0.749 RESID 43 (T): CB 70.787 70.787 68.529 2.258 RESID 43 (T): H 8.022 8.022 7.792 0.230 RESID 44 (Q): N 123.904 123.904 124.853 -0.949 RESID 44 (Q): HA 4.363 4.363 4.667 -0.304 RESID 44 (Q): C 175.572 175.572 175.169 0.403 RESID 44 (Q): CA 56.331 56.331 54.494 1.837 RESID 44 (Q): CB 30.324 30.324 31.905 -1.581 RESID 44 (Q): H 8.449 8.449 8.626 -0.177 RESID 45 (V): N 123.584 123.584 119.623 3.961 RESID 45 (V): HA 4.157 4.157 4.300 -0.143 RESID 45 (V): C 175.015 175.015 174.690 0.325 RESID 45 (V): CA 62.374 62.374 61.881 0.493 RESID 45 (V): CB 34.335 34.335 32.281 2.054 RESID 45 (V): H 8.436 8.436 8.318 0.118 RESID 46 (D): N 125.417 125.417 127.048 -1.631 RESID 46 (D): HA 4.472 4.472 4.858 -0.386 RESID 46 (D): C 175.617 175.617 175.841 -0.224 RESID 46 (D): CA 55.283 55.283 53.782 1.501 RESID 46 (D): CB 42.855 42.855 44.522 -1.667 RESID 46 (D): H 8.319 8.319 8.477 -0.158 RESID 47 (D): N 122.000 122.000 127.402 -5.402 RESID 47 (D): HA 4.237 4.237 4.351 -0.114 RESID 47 (D): C 177.746 177.746 178.022 -0.276 RESID 47 (D): CA 58.855 58.855 57.683 1.172 RESID 47 (D): CB 41.971 41.971 40.794 1.177 RESID 47 (D): H 8.461 8.461 8.745 -0.284 RESID 48 (G): N 106.617 106.617 108.326 -1.709 RESID 48 (G): C 176.805 176.805 175.987 0.818 RESID 48 (G): CA 48.034 48.034 47.244 0.790 RESID 48 (G): H 8.474 8.474 8.132 0.342 RESID 49 (T): N 119.992 119.992 119.964 0.028 RESID 49 (T): HA 3.901 3.901 3.949 -0.048 RESID 49 (T): C 176.215 176.215 176.540 -0.325 RESID 49 (T): CA 67.179 67.179 67.574 -0.395 RESID 49 (T): CB 68.770 68.770 68.728 0.042 RESID 49 (T): H 7.923 7.923 8.752 -0.829 RESID 50 (L): N 123.588 123.588 122.055 1.533 RESID 50 (L): HA 3.935 3.935 3.926 0.009 RESID 50 (L): C 178.218 178.218 178.485 -0.267 RESID 50 (L): CA 59.300 59.300 59.217 0.083 RESID 50 (L): CB 41.767 41.767 41.883 -0.117 RESID 50 (L): H 8.344 8.344 8.420 -0.076 RESID 51 (E): N 117.872 117.872 119.625 -1.753 RESID 51 (E): HA 3.559 3.559 3.882 -0.323 RESID 51 (E): C 178.893 178.893 179.059 -0.166 RESID 51 (E): CA 61.399 61.399 59.698 1.701 RESID 51 (E): CB 29.881 29.881 29.711 0.170 RESID 51 (E): H 8.308 8.308 8.022 0.286 RESID 52 (V): N 119.174 119.174 118.880 0.294 RESID 52 (V): HA 3.750 3.750 3.675 0.075 RESID 52 (V): C 179.479 179.479 178.186 1.293 RESID 52 (V): CA 67.576 67.576 67.170 0.406 RESID 52 (V): CB 32.675 32.675 31.541 1.134 RESID 52 (V): H 7.759 7.759 8.311 -0.552 RESID 53 (R): N 121.213 121.213 120.541 0.672 RESID 53 (R): HA 4.084 4.084 4.051 0.033 RESID 53 (R): C 180.414 180.414 178.634 1.780 RESID 53 (R): CA 60.850 60.850 59.478 1.372 RESID 53 (R): CB 32.440 32.440 29.735 2.705 RESID 53 (R): H 8.619 8.619 8.409 0.210 RESID 54 (V): N 120.336 120.336 116.521 3.815 RESID 54 (V): HA 3.720 3.720 3.846 -0.126 RESID 54 (V): C 177.448 177.448 177.434 0.014 RESID 54 (V): CA 67.747 67.747 64.370 3.377 RESID 54 (V): CB 32.504 32.504 31.281 1.223 RESID 54 (V): H 8.789 8.789 8.134 0.655 RESID 55 (N): N 118.616 118.616 120.209 -1.593 RESID 55 (N): HA 4.343 4.343 4.421 -0.078 RESID 55 (N): C 178.677 178.677 177.409 1.268 RESID 55 (N): CA 58.322 58.322 56.651 1.671 RESID 55 (N): CB 39.679 39.679 38.389 1.290 RESID 55 (N): H 8.691 8.691 8.198 0.493 RESID 56 (S): N 115.419 115.419 116.659 -1.240 RESID 56 (S): HA 4.159 4.159 4.215 -0.056 RESID 56 (S): C 176.564 176.564 176.232 0.332 RESID 56 (S): CA 62.591 62.591 62.130 0.461 RESID 56 (S): CB 63.682 63.682 63.031 0.651 RESID 56 (S): H 8.744 8.744 8.524 0.220 RESID 57 (A): N 124.318 124.318 124.122 0.196 RESID 57 (A): HA 4.107 4.107 4.180 -0.073 RESID 57 (A): C 180.741 180.741 179.094 1.647 RESID 57 (A): CA 56.307 56.307 54.735 1.572 RESID 57 (A): CB 19.296 19.296 18.327 0.969 RESID 57 (A): H 7.638 7.638 7.713 -0.075 RESID 58 (L): N 118.543 118.543 117.796 0.747 RESID 58 (L): HA 3.974 3.974 3.968 0.006 RESID 58 (L): C 178.656 178.656 178.216 0.440 RESID 58 (L): CA 59.108 59.108 57.542 1.566 RESID 58 (L): CB 42.838 42.838 42.071 0.767 RESID 58 (L): H 8.392 8.392 8.114 0.278 RESID 59 (S): N 110.851 110.851 110.816 0.035 RESID 59 (S): HA 4.122 4.122 4.246 -0.124 RESID 59 (S): C 174.223 174.223 175.787 -1.564 RESID 59 (S): CA 61.658 61.658 60.671 0.987 RESID 59 (S): CB 64.420 64.420 62.992 1.427 RESID 59 (S): H 7.832 7.832 8.059 -0.227 RESID 60 (K): N 118.073 118.073 121.042 -2.969 RESID 60 (K): HA 4.157 4.157 4.196 -0.039 RESID 60 (K): C 176.340 176.340 176.769 -0.429 RESID 60 (K): CA 57.565 57.565 58.129 -0.564 RESID 60 (K): CB 33.415 33.415 32.790 0.625 RESID 60 (K): H 7.073 7.073 7.273 -0.200 RESID 61 (D): N 121.471 121.471 120.588 0.883 RESID 61 (D): HA 4.697 4.697 4.729 -0.032 RESID 61 (D): C 174.671 174.671 176.067 -1.396 RESID 61 (D): CA 54.534 54.534 53.975 0.559 RESID 61 (D): CB 43.767 43.767 40.613 3.154 RESID 61 (D): H 7.517 7.517 7.785 -0.268 RESID 62 (E): N 125.751 125.751 126.858 -1.107 RESID 62 (E): HA 3.910 3.910 3.868 0.042 RESID 62 (E): C 178.138 178.138 177.745 0.393 RESID 62 (E): CA 60.448 60.448 60.348 0.100 RESID 62 (E): CB 30.782 30.782 29.935 0.847 RESID 62 (E): H 8.682 8.682 8.405 0.277 RESID 63 (Q): N 117.838 117.838 116.709 1.129 RESID 63 (Q): HA 4.121 4.121 4.088 0.033 RESID 63 (Q): C 178.380 178.380 178.229 0.151 RESID 63 (Q): CA 60.271 60.271 58.401 1.870 RESID 63 (Q): CB 29.815 29.815 27.616 2.199 RESID 63 (Q): H 8.064 8.064 8.723 -0.659 RESID 64 (I): N 121.112 121.112 119.490 1.622 RESID 64 (I): HA 3.428 3.428 3.808 -0.380 RESID 64 (I): C 177.601 177.601 176.299 1.302 RESID 64 (I): CA 67.211 67.211 64.045 3.166 RESID 64 (I): CB 38.348 38.348 38.119 0.229 RESID 64 (I): H 8.421 8.421 7.549 0.872 RESID 65 (K): N 116.289 116.289 114.812 1.477 RESID 65 (K): HA 4.088 4.088 4.575 -0.487 RESID 65 (K): C 178.269 178.269 178.012 0.257 RESID 65 (K): CA 59.040 59.040 57.109 1.931 RESID 65 (K): CB 33.345 33.345 33.385 -0.040 RESID 65 (K): H 8.016 8.016 7.615 0.401 RESID 66 (K): N 115.520 115.520 120.218 -4.698 RESID 66 (K): HA 4.324 4.324 4.256 0.068 RESID 66 (K): C 178.543 178.543 178.191 0.352 RESID 66 (K): CA 59.184 59.184 58.708 0.476 RESID 66 (K): CB 35.252 35.252 32.535 2.717 RESID 66 (K): H 7.764 7.764 8.458 -0.694 RESID 67 (E): N 115.048 115.048 117.427 -2.379 RESID 67 (E): HA 4.459 4.459 4.406 0.053 RESID 67 (E): C 175.334 175.334 175.894 -0.560 RESID 67 (E): CA 58.002 58.002 56.510 1.492 RESID 67 (E): CB 33.301 33.301 31.434 1.867 RESID 67 (E): H 8.331 8.331 7.966 0.365 RESID 68 (A): N 119.016 119.016 121.873 -2.857 RESID 68 (A): HA 5.003 5.003 4.667 0.336 RESID 68 (A): C 174.999 174.999 175.432 -0.433 RESID 68 (A): CA 50.847 50.847 50.790 0.057 RESID 68 (A): CB 23.074 23.074 22.158 0.916 RESID 68 (A): H 7.870 7.870 7.325 0.545 RESID 69 (R): N 122.196 122.196 120.280 1.916 RESID 69 (R): HA 4.382 4.382 4.798 -0.416 RESID 69 (R): C 173.247 173.247 174.124 -0.877 RESID 69 (R): CA 56.591 56.591 55.194 1.397 RESID 69 (R): CB 33.540 33.540 32.073 1.467 RESID 69 (R): H 8.562 8.562 8.619 -0.057 RESID 70 (I): N 125.388 125.388 123.941 1.447 RESID 70 (I): HA 4.855 4.855 4.448 0.407 RESID 70 (I): C 174.775 174.775 174.684 0.091 RESID 70 (I): CA 60.378 60.378 59.967 0.411 RESID 70 (I): CB 41.422 41.422 40.708 0.714 RESID 70 (I): H 8.211 8.211 8.336 -0.125 RESID 71 (N): N 126.356 126.356 123.179 3.177 RESID 71 (N): HA 5.169 5.169 4.984 0.185 RESID 71 (N): C 172.962 172.962 174.099 -1.137 RESID 71 (N): CA 52.569 52.569 51.260 1.309 RESID 71 (N): CB 42.743 42.743 41.303 1.440 RESID 71 (N): H 9.211 9.211 8.918 0.293 RESID 72 (V): N 119.007 119.007 124.640 -5.633 RESID 72 (V): HA 4.887 4.887 4.288 0.599 RESID 72 (V): C 175.226 175.226 175.420 -0.194 RESID 72 (V): CA 61.602 61.602 61.533 0.069 RESID 72 (V): CB 36.098 36.098 33.374 2.724 RESID 72 (V): H 8.300 8.300 8.541 -0.241 RESID 73 (T): N 123.404 123.404 122.834 0.570 RESID 73 (T): HA 4.684 4.684 4.815 -0.131 RESID 73 (T): C 171.621 171.621 172.629 -1.008 RESID 73 (T): CA 62.043 62.043 61.467 0.576 RESID 73 (T): CB 72.668 72.668 70.920 1.748 RESID 73 (T): H 8.601 8.601 8.856 -0.255 RESID 74 (A): N 129.797 129.797 129.927 -0.130 RESID 74 (A): HA 5.725 5.725 5.120 0.605 RESID 74 (A): C 176.399 176.399 175.741 0.658 RESID 74 (A): CA 50.702 50.702 50.411 0.291 RESID 74 (A): CB 24.470 24.470 21.814 2.656 RESID 74 (A): H 10.017 10.017 9.490 0.527 RESID 75 (Y): N 119.098 119.098 121.104 -2.006 RESID 75 (Y): HA 4.612 4.612 4.700 -0.088 RESID 75 (Y): C 174.901 174.901 174.760 0.141 RESID 75 (Y): CA 59.532 59.532 57.416 2.116 RESID 75 (Y): CB 41.521 41.521 41.594 -0.074 RESID 75 (Y): H 8.929 8.929 8.802 0.127 RESID 76 (Q): N 130.882 130.882 124.751 6.131 RESID 76 (Q): HA 3.727 3.727 3.937 -0.210 RESID 76 (Q): C 176.768 176.768 175.845 0.923 RESID 76 (Q): CA 57.026 57.026 57.264 -0.238 RESID 76 (Q): CB 27.602 27.602 27.207 0.395 RESID 76 (Q): H 10.082 10.082 9.324 0.758 RESID 77 (G): N 106.396 106.396 104.613 1.783 RESID 77 (G): C 173.173 173.173 173.414 -0.241 RESID 77 (G): CA 46.664 46.664 45.276 1.388 RESID 77 (G): H 9.218 9.218 8.327 0.891 RESID 78 (K): N 121.088 121.088 120.333 0.755 RESID 78 (K): HA 4.891 4.891 4.739 0.151 RESID 78 (K): C 175.585 175.585 174.949 0.636 RESID 78 (K): CA 56.458 56.458 54.327 2.131 RESID 78 (K): CB 33.459 33.459 34.173 -0.714 RESID 78 (K): H 7.964 7.964 7.372 0.592 RESID 79 (V): N 122.912 122.912 118.159 4.753 RESID 79 (V): HA 4.309 4.309 4.771 -0.462 RESID 79 (V): C 172.662 172.662 174.358 -1.696 RESID 79 (V): CA 62.667 62.667 60.144 2.523 RESID 79 (V): CB 35.267 35.267 33.754 1.513 RESID 79 (V): H 8.898 8.898 8.954 -0.056 RESID 80 (L): N 131.036 131.036 127.891 3.145 RESID 80 (L): HA 4.937 4.937 5.666 -0.729 RESID 80 (L): C 174.406 174.406 174.302 0.104 RESID 80 (L): CA 54.962 54.962 53.470 1.492 RESID 80 (L): CB 45.283 45.283 45.595 -0.312 RESID 80 (L): H 9.508 9.508 9.291 0.217 RESID 81 (L): N 124.583 124.583 128.612 -4.029 RESID 81 (L): HA 4.888 4.888 5.507 -0.619 RESID 81 (L): C 174.480 174.480 175.156 -0.676 RESID 81 (L): CA 53.850 53.850 53.399 0.451 RESID 81 (L): CB 44.127 44.127 46.036 -1.909 RESID 81 (L): H 8.364 8.364 9.154 -0.790 RESID 82 (V): N 113.407 113.407 116.961 -3.554 RESID 82 (V): HA 4.131 4.131 5.500 -1.369 RESID 82 (V): C 173.952 173.952 175.154 -1.202 RESID 82 (V): CA 58.973 58.973 59.295 -0.322 RESID 82 (V): CB 35.546 35.546 35.263 0.283 RESID 82 (V): H 8.180 8.180 8.707 -0.527 RESID 83 (G): N 107.677 107.677 111.199 -3.522 RESID 83 (G): C 174.886 174.886 171.958 2.928 RESID 83 (G): CA 44.504 44.504 46.149 -1.645 RESID 83 (G): H 9.662 9.662 8.544 1.118 RESID 84 (Q): N 123.584 123.584 120.337 3.247 RESID 84 (Q): C 174.350 174.350 174.657 -0.307 RESID 84 (Q): CA 56.850 56.850 53.473 3.377 RESID 84 (Q): CB 33.853 33.853 30.887 2.966 RESID 84 (Q): H 9.057 9.057 8.284 0.773 RESID 85 (S): N 114.430 114.430 121.996 -7.566 RESID 85 (S): CA 62.782 62.782 54.876 7.906 RESID 85 (S): CB 67.222 67.222 63.740 3.482 RESID 85 (S): H 8.366 8.366 8.650 -0.284 RESID 86 (P): HA 4.354 4.354 4.249 0.105 RESID 86 (P): C 175.810 175.810 176.112 -0.302 RESID 86 (P): CA 65.003 65.003 64.498 0.505 RESID 86 (P): CB 33.354 33.354 32.123 1.231 RESID 87 (N): N 112.562 112.562 116.259 -3.697 RESID 87 (N): HA 4.898 4.898 4.792 0.106 RESID 87 (N): C 175.699 175.699 175.575 0.124 RESID 87 (N): CA 53.244 53.244 51.702 1.542 RESID 87 (N): CB 42.290 42.290 40.188 2.102 RESID 87 (N): H 7.400 7.400 7.975 -0.575 RESID 88 (A): N 127.024 127.024 126.741 0.283 RESID 88 (A): HA 4.042 4.042 4.246 -0.204 RESID 88 (A): C 179.540 179.540 179.038 0.502 RESID 88 (A): CA 55.607 55.607 54.701 0.906 RESID 88 (A): CB 19.528 19.528 18.980 0.548 RESID 88 (A): H 9.111 9.111 8.786 0.325 RESID 89 (E): N 120.709 120.709 119.204 1.505 RESID 89 (E): HA 4.060 4.060 4.064 -0.004 RESID 89 (E): C 179.667 179.667 178.831 0.836 RESID 89 (E): CA 60.707 60.707 59.239 1.468 RESID 89 (E): CB 29.721 29.721 28.763 0.958 RESID 89 (E): H 8.527 8.527 8.938 -0.411 RESID 90 (L): N 119.223 119.223 119.425 -0.202 RESID 90 (L): HA 3.940 3.940 4.052 -0.112 RESID 90 (L): C 178.643 178.643 179.151 -0.508 RESID 90 (L): CA 58.650 58.650 57.498 1.152 RESID 90 (L): CB 41.765 41.765 41.960 -0.195 RESID 90 (L): H 7.949 7.949 7.413 0.536 RESID 91 (S): N 112.668 112.668 114.488 -1.820 RESID 91 (S): HA 3.942 3.942 4.207 -0.265 RESID 91 (S): C 175.678 175.678 176.281 -0.603 RESID 91 (S): CA 61.372 61.372 61.477 -0.105 RESID 91 (S): CB 63.564 63.564 62.721 0.843 RESID 91 (S): H 6.922 6.922 7.582 -0.660 RESID 92 (A): N 122.203 122.203 125.045 -2.842 RESID 92 (A): HA 3.862 3.862 4.098 -0.236 RESID 92 (A): C 180.831 180.831 178.924 1.907 RESID 92 (A): CA 56.045 56.045 55.011 1.034 RESID 92 (A): CB 18.894 18.894 18.204 0.690 RESID 92 (A): H 7.787 7.787 8.547 -0.760 RESID 93 (R): N 120.613 120.613 119.666 0.947 RESID 93 (R): HA 4.026 4.026 4.044 -0.018 RESID 93 (R): C 177.924 177.924 178.121 -0.197 RESID 93 (R): CA 60.429 60.429 59.092 1.337 RESID 93 (R): CB 31.583 31.583 30.039 1.544 RESID 93 (R): H 8.112 8.112 8.064 0.048 RESID 94 (A): N 121.200 121.200 123.032 -1.832 RESID 94 (A): HA 3.754 3.754 3.966 -0.212 RESID 94 (A): C 178.440 178.440 179.434 -0.994 RESID 94 (A): CA 56.029 56.029 55.259 0.770 RESID 94 (A): CB 19.176 19.176 18.111 1.065 RESID 94 (A): H 8.101 8.101 8.194 -0.093 RESID 95 (K): N 116.685 116.685 118.962 -2.277 RESID 95 (K): HA 3.641 3.641 3.929 -0.288 RESID 95 (K): C 177.153 177.153 178.847 -1.694 RESID 95 (K): CA 61.094 61.094 59.712 1.382 RESID 95 (K): CB 33.135 33.135 32.580 0.555 RESID 95 (K): H 7.599 7.599 7.859 -0.260 RESID 96 (Q): N 118.337 118.337 117.698 0.639 RESID 96 (Q): HA 3.946 3.946 4.078 -0.132 RESID 96 (Q): C 179.334 179.334 178.603 0.731 RESID 96 (Q): CA 59.940 59.940 58.438 1.502 RESID 96 (Q): CB 29.294 29.294 28.538 0.756 RESID 96 (Q): H 7.754 7.754 7.888 -0.134 RESID 97 (I): N 120.633 120.633 119.177 1.456 RESID 97 (I): C 179.622 179.622 176.880 2.742 RESID 97 (I): CA 66.266 66.266 63.331 2.935 RESID 97 (I): CB 39.275 39.275 38.025 1.250 RESID 97 (I): H 8.566 8.566 8.211 0.355 RESID 98 (A): N 122.084 122.084 121.759 0.325 RESID 98 (A): HA 3.883 3.883 4.070 -0.187 RESID 98 (A): C 177.663 177.663 178.315 -0.652 RESID 98 (A): CA 56.537 56.537 54.660 1.877 RESID 98 (A): CB 20.412 20.412 19.743 0.669 RESID 98 (A): H 8.268 8.268 7.880 0.388 RESID 99 (M): N 112.053 112.053 113.803 -1.750 RESID 99 (M): HA 3.886 3.886 4.455 -0.569 RESID 99 (M): C 177.095 177.095 178.177 -1.082 RESID 99 (M): CA 58.750 58.750 56.303 2.447 RESID 99 (M): CB 34.591 34.591 33.392 1.199 RESID 100 (G): N 104.372 104.372 109.778 -5.406 RESID 100 (G): C 174.134 174.134 174.182 -0.048 RESID 100 (G): CA 45.739 45.739 45.703 0.036 RESID 100 (G): H 7.509 7.509 7.826 -0.317 RESID 101 (V): N 122.787 122.787 122.377 0.410 RESID 101 (V): HA 3.795 3.795 4.283 -0.488 RESID 101 (V): C 175.927 175.927 174.618 1.309 RESID 101 (V): CA 63.507 63.507 61.714 1.793 RESID 101 (V): CB 32.522 32.522 32.403 0.119 RESID 101 (V): H 7.289 7.289 8.162 -0.873 RESID 102 (D): N 129.235 129.235 128.481 0.754 RESID 102 (D): HA 4.265 4.265 4.601 -0.336 RESID 102 (D): C 175.482 175.482 175.707 -0.225 RESID 102 (D): CA 57.152 57.152 54.532 2.620 RESID 102 (D): CB 41.565 41.565 41.129 0.436 RESID 102 (D): H 8.546 8.546 8.474 0.072 RESID 103 (G): N 113.812 113.812 109.366 4.446 RESID 103 (G): C 173.605 173.605 173.428 0.177 RESID 103 (G): CA 45.623 45.623 45.741 -0.118 RESID 103 (G): H 8.500 8.500 8.321 0.179 RESID 104 (A): N 122.115 122.115 123.145 -1.030 RESID 104 (A): HA 4.270 4.270 4.084 0.186 RESID 104 (A): C 175.845 175.845 177.179 -1.334 RESID 104 (A): CA 52.204 52.204 52.062 0.142 RESID 104 (A): CB 19.199 19.199 18.795 0.404 RESID 104 (A): H 7.714 7.714 7.684 0.030 RESID 105 (N): N 123.360 123.360 123.543 -0.183 RESID 105 (N): HA 4.791 4.791 4.594 0.197 RESID 105 (N): C 176.087 176.087 174.739 1.348 RESID 105 (N): CA 55.426 55.426 54.580 0.846 RESID 105 (N): CB 40.684 40.684 39.776 0.908 RESID 105 (N): H 9.144 9.144 8.525 0.619 RESID 106 (E): N 118.819 118.819 114.991 3.828 RESID 106 (E): HA 4.877 4.877 4.453 0.424 RESID 106 (E): C 174.076 174.076 173.644 0.432 RESID 106 (E): CA 56.775 56.775 55.303 1.472 RESID 106 (E): CB 34.853 34.853 32.355 2.498 RESID 106 (E): H 7.725 7.725 7.843 -0.118 RESID 107 (V): N 122.777 122.777 121.162 1.615 RESID 107 (V): C 174.360 174.360 174.888 -0.528 RESID 107 (V): CA 61.740 61.740 61.132 0.608 RESID 107 (V): CB 35.769 35.769 32.852 2.917 RESID 107 (V): H 8.681 8.681 8.378 0.303 RESID 108 (Y): N 128.545 128.545 127.007 1.538 RESID 108 (Y): C 174.442 174.442 174.326 0.116 RESID 108 (Y): CA 57.327 57.327 56.569 0.758 RESID 108 (Y): CB 40.611 40.611 39.710 0.901 RESID 108 (Y): H 9.594 9.594 9.223 0.371 RESID 109 (N): N 121.787 121.787 123.133 -1.346 RESID 109 (N): HA 4.892 4.892 5.474 -0.582 RESID 109 (N): C 174.608 174.608 174.538 0.070 RESID 109 (N): CA 52.984 52.984 51.656 1.328 RESID 109 (N): CB 39.208 39.208 40.880 -1.672 RESID 109 (N): H 8.899 8.899 8.853 0.046 RESID 110 (E): N 126.212 126.212 125.083 1.129 RESID 110 (E): C 174.859 174.859 174.755 0.104 RESID 110 (E): CA 54.985 54.985 54.873 0.112 RESID 110 (E): CB 30.059 30.059 31.606 -1.547 RESID 110 (E): H 8.586 8.586 9.114 -0.528 RESID 111 (I): N 120.638 120.638 126.595 -5.957 RESID 111 (I): HA 3.385 3.385 5.009 -1.624 RESID 111 (I): C 177.395 177.395 176.543 0.852 RESID 111 (I): CA 64.041 64.041 58.963 5.078 RESID 111 (I): CB 38.786 38.786 38.298 0.487 RESID 111 (I): H 7.510 7.510 8.688 -1.178 RESID 112 (R): N 128.288 128.288 129.430 -1.142 RESID 112 (R): C 175.255 175.255 174.920 0.335 RESID 112 (R): CA 53.742 53.742 56.204 -2.462 RESID 112 (R): CB 31.351 31.351 28.583 2.768 RESID 112 (R): H 8.382 8.382 8.668 -0.286 RESID 113 (Q): N 121.245 121.245 121.860 -0.615 RESID 113 (Q): HA 4.960 4.960 4.520 0.440 RESID 113 (Q): C 176.722 176.722 175.926 0.796 RESID 113 (Q): CA 56.227 56.227 55.269 0.958 RESID 113 (Q): CB 29.898 29.898 31.461 -1.563 RESID 113 (Q): H 8.565 8.565 7.972 0.593 RESID 114 (G): N 115.185 115.185 113.026 2.159 RESID 114 (G): C 171.061 171.061 174.208 -3.147 RESID 114 (G): CA 45.317 45.317 45.552 -0.235 RESID 114 (G): H 8.151 8.151 8.542 -0.391 RESID 115 (Q): N 115.852 115.852 121.337 -5.485 RESID 115 (Q): HA 4.484 4.484 4.749 -0.265 RESID 115 (Q): CA 54.033 54.033 54.102 -0.069 RESID 115 (Q): CB 29.558 29.558 31.607 -2.049 RESID 115 (Q): H 7.903 7.903 8.533 -0.630 RESID 116 (P): C 177.337 177.337 176.356 0.981 RESID 116 (P): CA 64.336 64.336 62.750 1.586 RESID 116 (P): CB 33.714 33.714 32.788 0.926 RESID 117 (I): N 118.035 118.035 117.567 0.468 RESID 117 (I): HA 4.245 4.245 4.251 -0.006 RESID 117 (I): C 175.481 175.481 176.529 -1.048 RESID 117 (I): CA 62.714 62.714 61.121 1.593 RESID 117 (I): CB 39.312 39.312 38.532 0.780 RESID 117 (I): H 7.235 7.235 8.564 -1.329 RESID 118 (G): N 106.683 106.683 105.375 1.308 RESID 118 (G): C 174.367 174.367 173.854 0.513 RESID 118 (G): CA 44.869 44.869 44.972 -0.103 RESID 118 (G): H 8.117 8.117 7.813 0.304 RESID 119 (L): N 118.761 118.761 121.261 -2.500 RESID 119 (L): HA 4.072 4.072 4.146 -0.074 RESID 119 (L): C 180.666 180.666 178.729 1.937 RESID 119 (L): CA 58.816 58.816 57.561 1.255 RESID 119 (L): CB 43.027 43.027 41.834 1.193 RESID 119 (L): H 8.388 8.388 8.533 -0.145 RESID 120 (G): N 109.088 109.088 107.800 1.288 RESID 120 (G): C 177.039 177.039 175.782 1.257 RESID 120 (G): CA 47.986 47.986 47.292 0.694 RESID 120 (G): H 8.921 8.921 8.543 0.378 RESID 121 (E): N 123.826 123.826 121.613 2.213 RESID 121 (E): HA 4.127 4.127 4.176 -0.049 RESID 121 (E): C 178.795 178.795 178.477 0.318 RESID 121 (E): CA 60.744 60.744 58.344 2.400 RESID 121 (E): CB 30.620 30.620 28.788 1.831 RESID 121 (E): H 8.173 8.173 8.430 -0.257 RESID 122 (A): N 122.626 122.626 122.908 -0.282 RESID 122 (A): HA 4.205 4.205 4.034 0.171 RESID 122 (A): C 180.721 180.721 179.824 0.897 RESID 122 (A): CA 56.059 56.059 55.058 1.001 RESID 122 (A): CB 19.080 19.080 18.267 0.813 RESID 122 (A): H 8.443 8.443 8.324 0.119 RESID 123 (S): N 114.755 114.755 114.044 0.711 RESID 123 (S): HA 4.381 4.381 4.109 0.272 RESID 123 (S): C 177.353 177.353 176.677 0.676 RESID 123 (S): CA 62.656 62.656 62.742 -0.086 RESID 123 (S): CB 63.438 63.438 62.938 0.500 RESID 123 (S): H 8.349 8.349 7.887 0.462 RESID 124 (N): N 122.791 122.791 119.520 3.271 RESID 124 (N): HA 4.669 4.669 4.696 -0.027 RESID 124 (N): C 176.973 176.973 177.165 -0.192 RESID 124 (N): CA 57.570 57.570 55.354 2.216 RESID 124 (N): CB 39.520 39.520 38.700 0.820 RESID 124 (N): H 7.759 7.759 7.518 0.241 RESID 125 (D): N 121.109 121.109 121.243 -0.134 RESID 125 (D): HA 4.448 4.448 4.373 0.075 RESID 125 (D): C 178.314 178.314 178.216 0.098 RESID 125 (D): CA 58.905 58.905 57.897 1.008 RESID 125 (D): CB 40.895 40.895 40.772 0.123 RESID 125 (D): H 8.176 8.176 8.627 -0.451 RESID 126 (T): N 115.915 115.915 116.123 -0.208 RESID 126 (T): HA 3.987 3.987 4.126 -0.139 RESID 126 (T): C 176.741 176.741 176.282 0.459 RESID 126 (T): CA 67.650 67.650 66.565 1.085 RESID 126 (T): CB 69.683 69.683 68.475 1.208 RESID 126 (T): H 7.896 7.896 7.891 0.005 RESID 127 (W): N 124.991 124.991 124.458 0.533 RESID 127 (W): HA 4.431 4.431 4.342 0.089 RESID 127 (W): C 178.246 178.246 177.687 0.559 RESID 127 (W): CA 61.962 61.962 60.459 1.503 RESID 127 (W): CB 29.875 29.875 29.339 0.536 RESID 127 (W): H 7.885 7.885 7.551 0.334 RESID 128 (I): N 121.564 121.564 120.589 0.975 RESID 128 (I): HA 3.294 3.294 3.280 0.014 RESID 128 (I): C 177.992 177.992 178.017 -0.025 RESID 128 (I): CA 67.452 67.452 65.858 1.594 RESID 128 (I): CB 38.461 38.461 37.849 0.612 RESID 128 (I): H 8.767 8.767 8.844 -0.077 RESID 129 (T): N 118.077 118.077 115.848 2.229 RESID 129 (T): HA 3.450 3.450 3.910 -0.460 RESID 129 (T): C 175.846 175.846 176.651 -0.805 RESID 129 (T): CA 68.366 68.366 67.586 0.780 RESID 129 (T): CB 69.176 69.176 68.395 0.781 RESID 129 (T): H 8.748 8.748 8.581 0.167 RESID 130 (T): N 116.905 116.905 117.609 -0.704 RESID 130 (T): HA 3.783 3.783 3.937 -0.154 RESID 130 (T): C 176.583 176.583 176.138 0.445 RESID 130 (T): CA 67.805 67.805 66.429 1.376 RESID 130 (T): CB 69.648 69.648 68.379 1.269 RESID 130 (T): H 8.059 8.059 7.790 0.269 RESID 131 (K): N 124.221 124.221 121.491 2.730 RESID 131 (K): HA 3.904 3.904 3.868 0.036 RESID 131 (K): C 179.483 179.483 178.809 0.674 RESID 131 (K): CA 59.847 59.847 59.286 0.561 RESID 131 (K): CB 32.891 32.891 31.727 1.164 RESID 131 (K): H 8.146 8.146 7.621 0.525 RESID 132 (V): N 120.235 120.235 116.409 3.826 RESID 132 (V): HA 3.349 3.349 3.673 -0.324 RESID 132 (V): C 178.101 178.101 177.862 0.239 RESID 132 (V): CA 68.299 68.299 64.924 3.375 RESID 132 (V): CB 32.609 32.609 30.525 2.084 RESID 132 (V): H 9.176 9.176 7.967 1.209 RESID 133 (R): N 117.544 117.544 120.575 -3.031 RESID 133 (R): HA 3.797 3.797 3.961 -0.164 RESID 133 (R): C 178.925 178.925 178.693 0.232 RESID 133 (R): CA 61.552 61.552 59.889 1.663 RESID 133 (R): CB 31.128 31.128 29.905 1.223 RESID 133 (R): H 8.690 8.690 8.420 0.270 RESID 134 (S): N 113.254 113.254 115.625 -2.371 RESID 134 (S): HA 4.210 4.210 4.138 0.072 RESID 134 (S): C 176.870 176.870 177.132 -0.262 RESID 134 (S): CA 62.751 62.751 61.984 0.767 RESID 134 (S): CB 63.623 63.623 62.634 0.989 RESID 134 (S): H 8.074 8.074 8.313 -0.239 RESID 135 (Q): N 120.359 120.359 120.131 0.228 RESID 135 (Q): HA 4.130 4.130 4.053 0.077 RESID 135 (Q): C 179.464 179.464 178.589 0.875 RESID 135 (Q): CA 58.853 58.853 58.702 0.151 RESID 135 (Q): CB 29.922 29.922 28.773 1.149 RESID 135 (Q): H 7.944 7.944 8.098 -0.154 RESID 136 (L): N 120.435 120.435 121.510 -1.075 RESID 136 (L): C 178.802 178.802 179.887 -1.085 RESID 136 (L): CA 59.153 59.153 58.246 0.907 RESID 136 (L): CB 42.362 42.362 41.838 0.524 RESID 136 (L): H 8.456 8.456 8.085 0.371 RESID 137 (L): N 116.989 116.989 118.415 -1.426 RESID 137 (L): HA 4.189 4.189 4.102 0.087 RESID 137 (L): C 178.647 178.647 178.685 -0.038 RESID 137 (L): CA 58.269 58.269 56.996 1.273 RESID 137 (L): CB 43.184 43.184 41.709 1.475 RESID 137 (L): H 7.714 7.714 8.416 -0.702 RESID 138 (T): N 107.380 107.380 111.859 -4.479 RESID 138 (T): HA 4.276 4.276 4.135 0.141 RESID 138 (T): C 174.668 174.668 174.358 0.310 RESID 138 (T): CA 63.230 63.230 64.611 -1.381 RESID 138 (T): CB 70.329 70.329 69.029 1.300 RESID 138 (T): H 7.450 7.450 7.700 -0.250 RESID 139 (S): N 115.703 115.703 115.599 0.104 RESID 139 (S): HA 4.486 4.486 4.488 -0.002 RESID 139 (S): C 175.546 175.546 173.896 1.650 RESID 139 (S): CA 58.670 58.670 58.558 0.112 RESID 139 (S): CB 65.182 65.182 64.536 0.646 RESID 139 (S): H 7.221 7.221 7.393 -0.172 RESID 140 (D): N 126.239 126.239 123.085 3.154 RESID 140 (D): HA 4.566 4.566 4.412 0.154 RESID 140 (D): C 176.755 176.755 177.567 -0.812 RESID 140 (D): CA 56.569 56.569 56.175 0.394 RESID 140 (D): CB 41.422 41.422 40.955 0.468 RESID 140 (D): H 8.824 8.824 8.762 0.062 RESID 141 (L): N 117.979 117.979 119.848 -1.869 RESID 141 (L): HA 4.225 4.225 4.288 -0.063 RESID 141 (L): C 176.879 176.879 176.905 -0.026 RESID 141 (L): CA 56.843 56.843 55.479 1.364 RESID 141 (L): CB 44.608 44.608 42.434 2.174 RESID 141 (L): H 8.134 8.134 7.687 0.447 RESID 142 (V): N 112.212 112.212 119.490 -7.278 RESID 142 (V): HA 4.456 4.456 4.022 0.434 RESID 142 (V): C 175.487 175.487 175.407 0.080 RESID 142 (V): CA 61.586 61.586 62.251 -0.665 RESID 142 (V): CB 34.917 34.917 31.864 3.053 RESID 142 (V): H 7.050 7.050 7.691 -0.641 RESID 143 (K): N 125.343 125.343 126.553 -1.210 RESID 143 (K): C 177.272 177.272 177.765 -0.493 RESID 143 (K): CA 57.832 57.832 54.674 3.158 RESID 143 (K): CB 33.036 33.036 33.462 -0.426 RESID 143 (K): H 8.486 8.486 8.550 -0.064 RESID 144 (S): N 119.014 119.014 120.448 -1.434 RESID 144 (S): C 175.271 175.271 175.535 -0.264 RESID 144 (S): CA 61.452 61.452 61.175 0.277 RESID 144 (S): CB 63.947 63.947 62.945 1.002 RESID 144 (S): H 8.516 8.516 8.844 -0.328 RESID 145 (S): N 115.671 115.671 115.188 0.483 RESID 145 (S): HA 4.371 4.371 4.527 -0.156 RESID 145 (S): C 174.636 174.636 174.307 0.329 RESID 145 (S): CA 60.795 60.795 58.475 2.320 RESID 145 (S): CB 64.536 64.536 62.547 1.989 RESID 145 (S): H 8.111 8.111 8.249 -0.138 RESID 146 (N): N 120.680 120.680 120.352 0.328 RESID 146 (N): HA 4.924 4.924 4.829 0.095 RESID 146 (N): C 173.188 173.188 173.213 -0.025 RESID 146 (N): CA 53.982 53.982 53.549 0.433 RESID 146 (N): CB 39.738 39.738 39.826 -0.088 RESID 146 (N): H 8.301 8.301 7.717 0.584 RESID 147 (V): N 117.770 117.770 116.837 0.933 RESID 147 (V): HA 4.583 4.583 4.381 0.202 RESID 147 (V): C 174.671 174.671 173.851 0.820 RESID 147 (V): CA 62.228 62.228 60.397 1.831 RESID 147 (V): CB 35.257 35.257 34.718 0.539 RESID 147 (V): H 7.519 7.519 7.236 0.283 RESID 148 (K): N 128.488 128.488 128.217 0.271 RESID 148 (K): HA 4.608 4.608 4.610 -0.002 RESID 148 (K): C 174.586 174.586 174.811 -0.225 RESID 148 (K): CA 55.919 55.919 54.393 1.526 RESID 148 (K): CB 35.958 35.958 33.626 2.332 RESID 148 (K): H 8.852 8.852 9.018 -0.166 RESID 149 (V): N 124.716 124.716 127.092 -2.376 RESID 149 (V): HA 4.738 4.738 5.021 -0.283 RESID 149 (V): C 175.194 175.194 175.543 -0.349 RESID 149 (V): CA 61.916 61.916 60.931 0.985 RESID 149 (V): CB 35.831 35.831 33.881 1.950 RESID 149 (V): H 8.398 8.398 8.598 -0.200 RESID 150 (T): N 122.209 122.209 122.845 -0.636 RESID 150 (T): HA 4.481 4.481 4.622 -0.141 RESID 150 (T): C 171.249 171.249 172.824 -1.575 RESID 150 (T): CA 62.736 62.736 60.774 1.962 RESID 150 (T): CB 72.174 72.174 71.395 0.779 RESID 150 (T): H 8.568 8.568 8.915 -0.347 RESID 151 (T): N 123.096 123.096 123.044 0.052 RESID 151 (T): HA 5.444 5.444 4.586 0.858 RESID 151 (T): C 173.987 173.987 173.385 0.602 RESID 151 (T): CA 63.147 63.147 60.499 2.648 RESID 151 (T): CB 70.199 70.199 69.503 0.696 RESID 151 (T): H 7.918 7.918 8.446 -0.528 RESID 152 (E): N 126.410 126.410 124.491 1.919 RESID 152 (E): CA 55.349 55.349 54.856 0.493 RESID 152 (E): CB 34.084 34.084 33.193 0.891 RESID 152 (E): H 9.248 9.248 8.870 0.378 RESID 153 (N): HA 4.427 4.427 4.358 0.069 RESID 153 (N): C 176.914 176.914 175.270 1.644 RESID 153 (N): CA 53.304 53.304 54.258 -0.953 RESID 153 (N): CB 38.376 38.376 37.428 0.948 RESID 154 (G): N 105.279 105.279 103.048 2.231 RESID 154 (G): C 170.905 170.905 173.033 -2.128 RESID 154 (G): CA 46.791 46.791 45.375 1.416 RESID 154 (G): H 9.426 9.426 8.625 0.801 RESID 155 (E): N 122.830 122.830 120.833 1.997 RESID 155 (E): C 173.770 173.770 174.521 -0.751 RESID 155 (E): CA 55.292 55.292 55.009 0.283 RESID 155 (E): CB 31.208 31.208 32.796 -1.588 RESID 155 (E): H 7.742 7.742 7.997 -0.255 RESID 156 (V): N 127.366 127.366 125.406 1.960 RESID 156 (V): HA 4.357 4.357 4.271 0.086 RESID 156 (V): C 173.759 173.759 173.654 0.105 RESID 156 (V): CA 62.607 62.607 60.343 2.264 RESID 156 (V): CB 34.441 34.441 33.846 0.595 RESID 156 (V): H 8.452 8.452 8.397 0.055 RESID 157 (F): N 125.804 125.804 125.155 0.649 RESID 157 (F): C 175.407 175.407 174.117 1.290 RESID 157 (F): CA 56.953 56.953 54.506 2.447 RESID 157 (F): CB 42.634 42.634 41.454 1.180 RESID 157 (F): H 9.672 9.672 8.473 1.199 RESID 158 (L): N 119.140 119.140 121.263 -2.123 RESID 158 (L): C 174.102 174.102 175.220 -1.118 RESID 158 (L): CA 53.165 53.165 53.778 -0.613 RESID 158 (L): CB 46.561 46.561 46.367 0.194 RESID 158 (L): H 7.509 7.509 8.744 -1.235 RESID 159 (M): N 119.471 119.471 122.304 -2.833 RESID 159 (M): HA 4.143 4.143 4.721 -0.578 RESID 159 (M): C 173.915 173.915 174.448 -0.533 RESID 159 (M): CA 54.937 54.937 54.398 0.539 RESID 159 (M): CB 39.588 39.588 37.634 1.954 RESID 160 (G): N 108.581 108.581 109.091 -0.510 RESID 160 (G): C 171.109 171.109 171.243 -0.134 RESID 160 (G): CA 45.663 45.663 44.367 1.296 RESID 160 (G): H 8.259 8.259 8.039 0.220 RESID 161 (L): N 124.573 124.573 121.897 2.676 RESID 161 (L): HA 5.339 5.339 4.483 0.856 RESID 161 (L): C 175.915 175.915 174.843 1.072 RESID 161 (L): CA 55.199 55.199 53.785 1.414 RESID 161 (L): CB 44.401 44.401 44.041 0.360 RESID 161 (L): H 7.557 7.557 8.135 -0.578 RESID 162 (V): N 116.068 116.068 117.222 -1.154 RESID 162 (V): HA 4.872 4.872 4.668 0.204 RESID 162 (V): C 176.196 176.196 174.889 1.307 RESID 162 (V): CA 59.465 59.465 59.241 0.224 RESID 162 (V): CB 38.054 38.054 34.642 3.412 RESID 162 (V): H 8.074 8.074 8.362 -0.288 RESID 163 (T): N 110.506 110.506 112.243 -1.737 RESID 163 (T): HA 4.904 4.904 4.718 0.186 RESID 163 (T): C 176.154 176.154 175.556 0.598 RESID 163 (T): CA 61.435 61.435 60.770 0.665 RESID 163 (T): CB 72.267 72.267 70.937 1.330 RESID 163 (T): H 8.404 8.404 9.375 -0.971 RESID 164 (E): N 120.861 120.861 120.756 0.105 RESID 164 (E): HA 3.834 3.834 3.994 -0.160 RESID 164 (E): C 179.011 179.011 178.823 0.188 RESID 164 (E): CA 61.681 61.681 60.829 0.852 RESID 164 (E): CB 30.191 30.191 28.638 1.553 RESID 164 (E): H 9.096 9.096 8.941 0.155 RESID 165 (R): N 118.341 118.341 119.627 -1.286 RESID 165 (R): HA 4.021 4.021 4.010 0.011 RESID 165 (R): C 179.511 179.511 178.818 0.693 RESID 165 (R): CA 60.433 60.433 59.554 0.878 RESID 165 (R): CB 31.087 31.087 29.954 1.133 RESID 165 (R): H 8.291 8.291 7.573 0.718 RESID 166 (E): N 121.042 121.042 119.581 1.461 RESID 166 (E): HA 3.788 3.788 4.010 -0.222 RESID 166 (E): C 177.706 177.706 178.693 -0.987 RESID 166 (E): CA 59.949 59.949 59.591 0.358 RESID 166 (E): CB 31.872 31.872 29.035 2.837 RESID 166 (E): H 7.553 7.553 7.854 -0.301 RESID 167 (A): N 120.640 120.640 122.563 -1.923 RESID 167 (A): HA 3.272 3.272 3.702 -0.430 RESID 167 (A): C 180.024 180.024 179.202 0.822 RESID 167 (A): CA 55.641 55.641 55.285 0.356 RESID 167 (A): CB 21.064 21.064 17.907 3.157 RESID 167 (A): H 8.259 8.259 8.355 -0.096 RESID 168 (K): N 117.065 117.065 119.198 -2.133 RESID 168 (K): HA 3.973 3.973 4.090 -0.117 RESID 168 (K): C 178.704 178.704 178.685 0.019 RESID 168 (K): CA 59.996 59.996 59.501 0.495 RESID 168 (K): CB 33.356 33.356 32.568 0.788 RESID 168 (K): H 7.535 7.535 8.114 -0.579 RESID 169 (A): N 120.746 120.746 120.987 -0.241 RESID 169 (A): HA 4.188 4.188 4.024 0.164 RESID 169 (A): C 179.694 179.694 179.275 0.419 RESID 169 (A): CA 55.795 55.795 55.007 0.788 RESID 169 (A): CB 19.795 19.795 18.265 1.530 RESID 169 (A): H 7.580 7.580 7.843 -0.263 RESID 170 (A): N 118.980 118.980 121.542 -2.562 RESID 170 (A): HA 3.865 3.865 3.909 -0.044 RESID 170 (A): C 178.507 178.507 179.122 -0.615 RESID 170 (A): CA 56.023 56.023 55.060 0.963 RESID 170 (A): CB 19.204 19.204 18.523 0.680 RESID 170 (A): H 8.769 8.769 8.075 0.694 RESID 171 (A): N 118.298 118.298 121.159 -2.861 RESID 171 (A): HA 3.869 3.869 4.026 -0.157 RESID 171 (A): C 179.203 179.203 179.192 0.011 RESID 171 (A): CA 56.351 56.351 55.366 0.985 RESID 171 (A): CB 19.188 19.188 18.309 0.879 RESID 171 (A): H 7.925 7.925 8.137 -0.212 RESID 172 (D): N 118.848 118.848 119.913 -1.065 RESID 172 (D): HA 4.239 4.239 4.386 -0.147 RESID 172 (D): C 179.525 179.525 178.599 0.926 RESID 172 (D): CA 58.445 58.445 57.402 1.043 RESID 172 (D): CB 42.059 42.059 40.834 1.225 RESID 172 (D): H 8.117 8.117 8.236 -0.119 RESID 173 (I): N 120.033 120.033 119.276 0.757 RESID 173 (I): HA 3.509 3.509 3.819 -0.310 RESID 173 (I): C 179.201 179.201 178.288 0.913 RESID 173 (I): CA 66.398 66.398 62.422 3.977 RESID 173 (I): CB 39.670 39.670 36.572 3.098 RESID 173 (I): H 8.240 8.240 7.952 0.288 RESID 174 (A): N 120.173 120.173 123.482 -3.309 RESID 174 (A): HA 3.886 3.886 3.992 -0.106 RESID 174 (A): C 177.672 177.672 178.808 -1.136 RESID 174 (A): CA 56.380 56.380 55.170 1.210 RESID 174 (A): CB 20.197 20.197 18.553 1.644 RESID 174 (A): H 8.197 8.197 8.248 -0.051 RESID 175 (S): N 108.010 108.010 112.874 -4.864 RESID 175 (S): C 174.965 174.965 176.217 -1.252 RESID 175 (S): CA 61.762 61.762 60.461 1.301 RESID 175 (S): CB 64.079 64.079 63.599 0.480 RESID 175 (S): H 7.974 7.974 7.804 0.170 RESID 176 (R): N 119.407 119.407 122.439 -3.032 RESID 176 (R): HA 4.356 4.356 4.313 0.043 RESID 176 (R): C 176.356 176.356 176.525 -0.169 RESID 176 (R): CA 57.232 57.232 58.038 -0.806 RESID 176 (R): CB 31.991 31.991 31.160 0.831 RESID 176 (R): H 7.106 7.106 7.573 -0.467 RESID 177 (V): N 123.370 123.370 123.381 -0.011 RESID 177 (V): HA 3.813 3.813 4.135 -0.322 RESID 177 (V): C 176.045 176.045 175.338 0.707 RESID 177 (V): CA 64.456 64.456 61.829 2.627 RESID 177 (V): CB 32.353 32.353 30.762 1.591 RESID 177 (V): H 7.164 7.164 8.120 -0.956 RESID 178 (S): N 124.502 124.502 123.732 0.770 RESID 178 (S): HA 4.134 4.134 4.618 -0.484 RESID 178 (S): C 174.839 174.839 174.532 0.307 RESID 178 (S): CA 61.111 61.111 58.280 2.831 RESID 178 (S): CB 63.956 63.956 64.039 -0.083 RESID 178 (S): H 8.614 8.614 8.259 0.355 RESID 179 (G): N 113.033 113.033 110.510 2.523 RESID 179 (G): C 174.218 174.218 173.926 0.292 RESID 179 (G): CA 45.624 45.624 44.827 0.797 RESID 179 (G): H 8.641 8.641 8.522 0.119 RESID 180 (V): N 120.308 120.308 122.327 -2.019 RESID 180 (V): C 177.308 177.308 176.372 0.936 RESID 180 (V): CA 65.359 65.359 62.832 2.527 RESID 180 (V): CB 33.044 33.044 32.473 0.571 RESID 180 (V): H 7.420 7.420 8.186 -0.766 RESID 181 (K): N 128.378 128.378 126.811 1.567 RESID 181 (K): HA 4.248 4.248 4.352 -0.104 RESID 181 (K): CA 58.138 58.138 56.937 1.201 RESID 181 (K): CB 35.204 35.204 33.053 2.151 RESID 181 (K): H 9.219 9.219 8.197 1.022 RESID 182 (R): N 116.903 116.903 119.345 -2.442 RESID 182 (R): C 172.453 172.453 173.663 -1.210 RESID 182 (R): CA 56.369 56.369 55.833 0.536 RESID 182 (R): CB 34.045 34.045 34.354 -0.309 RESID 182 (R): H 7.368 7.368 7.679 -0.311 RESID 183 (V): N 124.241 124.241 125.809 -1.568 RESID 183 (V): HA 4.788 4.788 5.098 -0.310 RESID 183 (V): C 174.415 174.415 175.032 -0.617 RESID 183 (V): CA 61.776 61.776 60.324 1.452 RESID 183 (V): CB 35.232 35.232 34.263 0.969 RESID 183 (V): H 8.585 8.585 8.699 -0.114 RESID 184 (T): N 127.394 127.394 127.883 -0.489 RESID 184 (T): C 173.659 173.659 173.211 0.448 RESID 184 (T): CA 62.080 62.080 62.208 -0.128 RESID 184 (T): CB 70.757 70.757 69.808 0.949 RESID 184 (T): H 9.265 9.265 9.191 0.074 RESID 185 (T): N 116.034 116.034 121.775 -5.741 RESID 185 (T): HA 4.295 4.295 4.628 -0.333 RESID 185 (T): C 172.793 172.793 173.315 -0.522 RESID 185 (T): CA 60.672 60.672 60.907 -0.235 RESID 185 (T): CB 70.517 70.517 70.287 0.230 RESID 185 (T): H 8.778 8.778 8.558 0.220 RESID 186 (A): N 128.899 128.899 130.158 -1.259 RESID 186 (A): HA 4.511 4.511 4.576 -0.065 RESID 186 (A): C 176.369 176.369 176.456 -0.087 RESID 186 (A): CA 51.345 51.345 51.431 -0.086 RESID 186 (A): CB 18.315 18.315 19.319 -1.004 RESID 186 (A): H 8.417 8.417 8.296 0.121 RESID 187 (F): N 119.217 119.217 125.080 -5.863 RESID 187 (F): HA 4.752 4.752 4.336 0.416 RESID 187 (F): C 175.942 175.942 174.852 1.090 RESID 187 (F): CA 58.675 58.675 57.025 1.650 RESID 187 (F): CB 41.500 41.500 39.065 2.435 RESID 187 (F): H 8.001 8.001 8.519 -0.518 RESID 188 (T): N 118.642 118.642 118.274 0.368 RESID 188 (T): HA 4.321 4.321 4.366 -0.045 RESID 188 (T): C 172.658 172.658 172.637 0.021 RESID 188 (T): CA 62.719 62.719 60.791 1.928 RESID 188 (T): CB 71.311 71.311 71.027 0.284 RESID 188 (T): H 8.827 8.827 7.567 1.260 RESID 189 (F): N 123.641 123.641 124.260 -0.619 RESID 189 (F): HA 5.586 5.586 5.510 0.076 RESID 189 (F): C 177.333 177.333 176.075 1.258 RESID 189 (F): CA 57.927 57.927 54.870 3.057 RESID 189 (F): CB 40.986 40.986 40.657 0.329 RESID 189 (F): H 8.584 8.584 8.577 0.007 RESID 190 (I): N 123.187 123.187 126.144 -2.957 RESID 190 (I): HA 4.072 4.072 4.110 -0.038 RESID 190 (I): C 175.978 175.978 176.198 -0.220 RESID 190 (I): CA 61.931 61.931 61.482 0.449 RESID 190 (I): CB 40.896 40.896 37.929 2.966 RESID 190 (I): H 8.158 8.158 9.088 -0.930 RESID 191 (K): N 126.625 126.625 125.810 0.815 RESID 191 (K): HA 4.395 4.395 3.980 0.415 RESID 191 (K): C 176.830 176.830 176.296 0.534 RESID 191 (K): CA 57.262 57.262 57.648 -0.386 RESID 191 (K): CB 34.168 34.168 30.417 3.751 RESID 191 (K): H 8.556 8.556 8.534 0.022 RESID 192 (G): N 110.452 110.452 106.345 4.107 RESID 192 (G): C 174.485 174.485 175.496 -1.011 RESID 192 (G): CA 46.216 46.216 45.236 0.980 RESID 192 (G): H 8.496 8.496 8.256 0.240 RESID 193 (G): N 109.018 109.018 108.206 0.812 RESID 193 (G): C 174.313 174.313 174.012 0.301 RESID 193 (G): CA 46.237 46.237 45.558 0.679 RESID 193 (G): H 8.408 8.408 8.161 0.247 RESID 194 (L): N 121.462 121.462 123.584 -2.122 RESID 194 (L): HA 4.305 4.305 4.469 -0.164 RESID 194 (L): C 177.477 177.477 178.376 -0.899 RESID 194 (L): CA 56.150 56.150 54.215 1.935 RESID 194 (L): CB 43.316 43.316 42.836 0.480 RESID 194 (L): H 8.191 8.191 7.707 0.484 RESID 195 (E): N 121.232 121.232 119.538 1.694 RESID 195 (E): HA 4.178 4.178 4.235 -0.057 RESID 195 (E): C 176.233 176.233 175.330 0.903 RESID 195 (E): CA 57.534 57.534 56.299 1.235 RESID 195 (E): CB 31.060 31.060 29.063 1.997 RESID 195 (E): H 8.495 8.495 8.433 0.062 N HA C CA CB H RESID 22 (A): -4.990 -0.091 0.519 1.611 2.368 -0.667 RESID 23 (A): -3.303 -0.160 0.716 1.508 2.221 0.179 RESID 24 (V): -3.840 -0.373 0.516 1.924 1.138 0.259 RESID 25 (V): -4.112 -0.222 0.146 0.576 1.559 -0.326 RESID 26 (G): -0.844 ----- -0.581 0.707 ----- 0.152 RESID 27 (T): -4.100 -0.032 0.316 -0.436 2.075 0.490 RESID 28 (A): -2.821 -0.125 0.923 1.308 0.248 0.308 RESID 29 (A): -0.774 -0.066 0.770 0.990 0.716 0.515 RESID 30 (V): -0.489 -0.302 1.809 1.251 -0.278 0.041 RESID 31 (G): -1.363 ----- 0.417 0.648 ----- 0.128 RESID 32 (T): -3.319 -0.165 -0.313 1.022 1.757 0.017 RESID 33 (K): -1.426 -0.215 1.103 1.797 0.556 0.165 RESID 34 (A): 2.150 -0.279 0.700 1.421 0.031 -0.062 RESID 35 (A): -1.759 -0.261 0.797 1.765 0.768 0.142 RESID 36 (T): -4.998 0.074 -0.506 -0.261 1.657 -0.314 RESID 37 (D): -2.866 -0.027 ----- 1.904 -1.210 -0.041 RESID 38 (P): ----- 0.072 -0.384 0.354 1.116 ----- RESID 39 (R): -1.840 -0.126 0.509 1.693 2.263 0.497 RESID 40 (S): -0.347 0.137 -0.600 -0.430 0.983 0.166 RESID 41 (V): -0.151 0.402 -0.357 0.316 2.542 -0.225 RESID 42 (G): 2.291 ----- -0.652 0.753 ----- -0.054 RESID 43 (T): -3.680 -0.043 0.064 0.749 2.258 0.230 RESID 44 (Q): -0.949 -0.304 0.403 1.837 -1.581 -0.177 RESID 45 (V): 3.961 -0.143 0.325 0.493 2.054 0.118 RESID 46 (D): -1.631 -0.386 -0.224 1.501 -1.667 -0.158 RESID 47 (D): -5.402 -0.114 -0.276 1.172 1.177 -0.284 RESID 48 (G): -1.709 ----- 0.818 0.790 ----- 0.342 RESID 49 (T): 0.028 -0.048 -0.325 -0.395 0.042 -0.829 RESID 50 (L): 1.533 0.009 -0.267 0.083 -0.117 -0.076 RESID 51 (E): -1.753 -0.323 -0.166 1.701 0.170 0.286 RESID 52 (V): 0.294 0.075 1.293 0.406 1.134 -0.552 RESID 53 (R): 0.672 0.033 1.780 1.372 2.705 0.210 RESID 54 (V): 3.815 -0.126 0.014 3.377 1.223 0.655 RESID 55 (N): -1.593 -0.078 1.268 1.671 1.290 0.493 RESID 56 (S): -1.240 -0.056 0.332 0.461 0.651 0.220 RESID 57 (A): 0.196 -0.073 1.647 1.572 0.969 -0.075 RESID 58 (L): 0.747 0.006 0.440 1.566 0.767 0.278 RESID 59 (S): 0.035 -0.124 -1.564 0.987 1.427 -0.227 RESID 60 (K): -2.969 -0.039 -0.429 -0.564 0.625 -0.200 RESID 61 (D): 0.883 -0.032 -1.396 0.559 3.154 -0.268 RESID 62 (E): -1.107 0.042 0.393 0.100 0.847 0.277 RESID 63 (Q): 1.129 0.033 0.151 1.870 2.199 -0.659 RESID 64 (I): 1.622 -0.380 1.302 3.166 0.229 0.872 RESID 65 (K): 1.477 -0.487 0.257 1.931 -0.040 0.401 RESID 66 (K): -4.698 0.068 0.352 0.476 2.717 -0.694 RESID 67 (E): -2.379 0.053 -0.560 1.492 1.867 0.365 RESID 68 (A): -2.857 0.336 -0.433 0.057 0.916 0.545 RESID 69 (R): 1.916 -0.416 -0.877 1.397 1.467 -0.057 RESID 70 (I): 1.447 0.407 0.091 0.411 0.714 -0.125 RESID 71 (N): 3.177 0.185 -1.137 1.309 1.440 0.293 RESID 72 (V): -5.633 0.599 -0.194 0.069 2.724 -0.241 RESID 73 (T): 0.570 -0.131 -1.008 0.576 1.748 -0.255 RESID 74 (A): -0.130 0.605 0.658 0.291 2.656 0.527 RESID 75 (Y): -2.006 -0.088 0.141 2.116 -0.074 0.127 RESID 76 (Q): 6.131 -0.210 0.923 -0.238 0.395 0.758 RESID 77 (G): 1.783 ----- -0.241 1.388 ----- 0.891 RESID 78 (K): 0.755 0.151 0.636 2.131 -0.714 0.592 RESID 79 (V): 4.753 -0.462 -1.696 2.523 1.513 -0.056 RESID 80 (L): 3.145 -0.729 0.104 1.492 -0.312 0.217 RESID 81 (L): -4.029 -0.619 -0.676 0.451 -1.909 -0.790 RESID 82 (V): -3.554 -1.369 -1.202 -0.322 0.283 -0.527 RESID 83 (G): -3.522 ----- 2.928 -1.645 ----- 1.118 RESID 84 (Q): 3.247 ----- -0.307 3.377 2.966 0.773 RESID 85 (S): -7.566 ----- ----- 7.906 3.482 -0.284 RESID 86 (P): ----- 0.105 -0.302 0.505 1.231 ----- RESID 87 (N): -3.697 0.106 0.124 1.542 2.102 -0.575 RESID 88 (A): 0.283 -0.204 0.502 0.906 0.548 0.325 RESID 89 (E): 1.505 -0.004 0.836 1.468 0.958 -0.411 RESID 90 (L): -0.202 -0.112 -0.508 1.152 -0.195 0.536 RESID 91 (S): -1.820 -0.265 -0.603 -0.105 0.843 -0.660 RESID 92 (A): -2.842 -0.236 1.907 1.034 0.690 -0.760 RESID 93 (R): 0.947 -0.018 -0.197 1.337 1.544 0.048 RESID 94 (A): -1.832 -0.212 -0.994 0.770 1.065 -0.093 RESID 95 (K): -2.277 -0.288 -1.694 1.382 0.555 -0.260 RESID 96 (Q): 0.639 -0.132 0.731 1.502 0.756 -0.134 RESID 97 (I): 1.456 ----- 2.742 2.935 1.250 0.355 RESID 98 (A): 0.325 -0.187 -0.652 1.877 0.669 0.388 RESID 99 (M): -1.750 -0.569 -1.082 2.447 1.199 ----- RESID 100 (G): -5.406 ----- -0.048 0.036 ----- -0.317 RESID 101 (V): 0.410 -0.488 1.309 1.793 0.119 -0.873 RESID 102 (D): 0.754 -0.336 -0.225 2.620 0.436 0.072 RESID 103 (G): 4.446 ----- 0.177 -0.118 ----- 0.179 RESID 104 (A): -1.030 0.186 -1.334 0.142 0.404 0.030 RESID 105 (N): -0.183 0.197 1.348 0.846 0.908 0.619 RESID 106 (E): 3.828 0.424 0.432 1.472 2.498 -0.118 RESID 107 (V): 1.615 ----- -0.528 0.608 2.917 0.303 RESID 108 (Y): 1.538 ----- 0.116 0.758 0.901 0.371 RESID 109 (N): -1.346 -0.582 0.070 1.328 -1.672 0.046 RESID 110 (E): 1.129 ----- 0.104 0.112 -1.547 -0.528 RESID 111 (I): -5.957 -1.624 0.852 5.078 0.487 -1.178 RESID 112 (R): -1.142 ----- 0.335 -2.462 2.768 -0.286 RESID 113 (Q): -0.615 0.440 0.796 0.958 -1.563 0.593 RESID 114 (G): 2.159 ----- -3.147 -0.235 ----- -0.391 RESID 115 (Q): -5.485 -0.265 ----- -0.069 -2.049 -0.630 RESID 116 (P): ----- ----- 0.981 1.586 0.926 ----- RESID 117 (I): 0.468 -0.006 -1.048 1.593 0.780 -1.329 RESID 118 (G): 1.308 ----- 0.513 -0.103 ----- 0.304 RESID 119 (L): -2.500 -0.074 1.937 1.255 1.193 -0.145 RESID 120 (G): 1.288 ----- 1.257 0.694 ----- 0.378 RESID 121 (E): 2.213 -0.049 0.318 2.400 1.831 -0.257 RESID 122 (A): -0.282 0.171 0.897 1.001 0.813 0.119 RESID 123 (S): 0.711 0.272 0.676 -0.086 0.500 0.462 RESID 124 (N): 3.271 -0.027 -0.192 2.216 0.820 0.241 RESID 125 (D): -0.134 0.075 0.098 1.008 0.123 -0.451 RESID 126 (T): -0.208 -0.139 0.459 1.085 1.208 0.005 RESID 127 (W): 0.533 0.089 0.559 1.503 0.536 0.334 RESID 128 (I): 0.975 0.014 -0.025 1.594 0.612 -0.077 RESID 129 (T): 2.229 -0.460 -0.805 0.780 0.781 0.167 RESID 130 (T): -0.704 -0.154 0.445 1.376 1.269 0.269 RESID 131 (K): 2.730 0.036 0.674 0.561 1.164 0.525 RESID 132 (V): 3.826 -0.324 0.239 3.375 2.084 1.209 RESID 133 (R): -3.031 -0.164 0.232 1.663 1.223 0.270 RESID 134 (S): -2.371 0.072 -0.262 0.767 0.989 -0.239 RESID 135 (Q): 0.228 0.077 0.875 0.151 1.149 -0.154 RESID 136 (L): -1.075 ----- -1.085 0.907 0.524 0.371 RESID 137 (L): -1.426 0.087 -0.038 1.273 1.475 -0.702 RESID 138 (T): -4.479 0.141 0.310 -1.381 1.300 -0.250 RESID 139 (S): 0.104 -0.002 1.650 0.112 0.646 -0.172 RESID 140 (D): 3.154 0.154 -0.812 0.394 0.468 0.062 RESID 141 (L): -1.869 -0.063 -0.026 1.364 2.174 0.447 RESID 142 (V): -7.278 0.434 0.080 -0.665 3.053 -0.641 RESID 143 (K): -1.210 ----- -0.493 3.158 -0.426 -0.064 RESID 144 (S): -1.434 ----- -0.264 0.277 1.002 -0.328 RESID 145 (S): 0.483 -0.156 0.329 2.320 1.989 -0.138 RESID 146 (N): 0.328 0.095 -0.025 0.433 -0.088 0.584 RESID 147 (V): 0.933 0.202 0.820 1.831 0.539 0.283 RESID 148 (K): 0.271 -0.002 -0.225 1.526 2.332 -0.166 RESID 149 (V): -2.376 -0.283 -0.349 0.985 1.950 -0.200 RESID 150 (T): -0.636 -0.141 -1.575 1.962 0.779 -0.347 RESID 151 (T): 0.052 0.858 0.602 2.648 0.696 -0.528 RESID 152 (E): 1.919 ----- ----- 0.493 0.891 0.378 RESID 153 (N): ----- 0.069 1.644 -0.953 0.948 ----- RESID 154 (G): 2.231 ----- -2.128 1.416 ----- 0.801 RESID 155 (E): 1.997 ----- -0.751 0.283 -1.588 -0.255 RESID 156 (V): 1.960 0.086 0.105 2.264 0.595 0.055 RESID 157 (F): 0.649 ----- 1.290 2.447 1.180 1.199 RESID 158 (L): -2.123 ----- -1.118 -0.613 0.194 -1.235 RESID 159 (M): -2.833 -0.578 -0.533 0.539 1.954 ----- RESID 160 (G): -0.510 ----- -0.134 1.296 ----- 0.220 RESID 161 (L): 2.676 0.856 1.072 1.414 0.360 -0.578 RESID 162 (V): -1.154 0.204 1.307 0.224 3.412 -0.288 RESID 163 (T): -1.737 0.186 0.598 0.665 1.330 -0.971 RESID 164 (E): 0.105 -0.160 0.188 0.852 1.553 0.155 RESID 165 (R): -1.286 0.011 0.693 0.878 1.133 0.718 RESID 166 (E): 1.461 -0.222 -0.987 0.358 2.837 -0.301 RESID 167 (A): -1.923 -0.430 0.822 0.356 3.157 -0.096 RESID 168 (K): -2.133 -0.117 0.019 0.495 0.788 -0.579 RESID 169 (A): -0.241 0.164 0.419 0.788 1.530 -0.263 RESID 170 (A): -2.562 -0.044 -0.615 0.963 0.680 0.694 RESID 171 (A): -2.861 -0.157 0.011 0.985 0.879 -0.212 RESID 172 (D): -1.065 -0.147 0.926 1.043 1.225 -0.119 RESID 173 (I): 0.757 -0.310 0.913 3.977 3.098 0.288 RESID 174 (A): -3.309 -0.106 -1.136 1.210 1.644 -0.051 RESID 175 (S): -4.864 ----- -1.252 1.301 0.480 0.170 RESID 176 (R): -3.032 0.043 -0.169 -0.806 0.831 -0.467 RESID 177 (V): -0.011 -0.322 0.707 2.627 1.591 -0.956 RESID 178 (S): 0.770 -0.484 0.307 2.831 -0.083 0.355 RESID 179 (G): 2.523 ----- 0.292 0.797 ----- 0.119 RESID 180 (V): -2.019 ----- 0.936 2.527 0.571 -0.766 RESID 181 (K): 1.567 -0.104 ----- 1.201 2.151 1.022 RESID 182 (R): -2.442 ----- -1.210 0.536 -0.309 -0.311 RESID 183 (V): -1.568 -0.310 -0.617 1.452 0.969 -0.114 RESID 184 (T): -0.489 ----- 0.448 -0.128 0.949 0.074 RESID 185 (T): -5.741 -0.333 -0.522 -0.235 0.230 0.220 RESID 186 (A): -1.259 -0.065 -0.087 -0.086 -1.004 0.121 RESID 187 (F): -5.863 0.416 1.090 1.650 2.435 -0.518 RESID 188 (T): 0.368 -0.045 0.021 1.928 0.284 1.260 RESID 189 (F): -0.619 0.076 1.258 3.057 0.329 0.007 RESID 190 (I): -2.957 -0.038 -0.220 0.449 2.966 -0.930 RESID 191 (K): 0.815 0.415 0.534 -0.386 3.751 0.022 RESID 192 (G): 4.107 ----- -1.011 0.980 ----- 0.240 RESID 193 (G): 0.812 ----- 0.301 0.679 ----- 0.247 RESID 194 (L): -2.122 -0.164 -0.899 1.935 0.480 0.484 RESID 195 (E): 1.694 -0.057 0.903 1.235 1.997 0.062 DATA CS_STAT_INFO N RMS: 2.579 ppm Count: 171 Average Difference: 0.624 +/- 2.510 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 172 Average Difference: 0.027 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 0.890 ppm Count: 170 Average Difference: -0.119 +/- 0.885 ppm DATA CS_STAT_INFO CA RMS: 1.597 ppm Count: 175 Average Difference: -1.095 +/- 1.165 ppm DATA CS_STAT_INFO CB RMS: 1.525 ppm Count: 159 Average Difference: -1.033 +/- 1.126 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 169 Average Difference: -0.009 +/- 0.477 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 21 (A): N 127.789 127.789 128.614 -0.825 RESID 21 (A): HA 4.324 4.324 4.511 -0.187 RESID 21 (A): C 177.168 177.168 177.565 -0.397 RESID 21 (A): CA 53.291 53.291 52.061 1.230 RESID 21 (A): CB 20.155 20.155 19.419 0.736 RESID 21 (A): H 8.335 8.335 8.513 -0.178 RESID 22 (A): N 123.346 123.346 123.004 0.342 RESID 22 (A): HA 4.288 4.288 4.579 -0.291 RESID 22 (A): C 177.313 177.313 177.084 0.229 RESID 22 (A): CA 53.111 53.111 51.614 1.497 RESID 22 (A): CB 20.474 20.474 19.583 0.891 RESID 22 (A): H 8.067 8.067 7.802 0.265 RESID 23 (A): N 123.325 123.325 129.814 -6.489 RESID 23 (A): HA 4.290 4.290 4.460 -0.170 RESID 23 (A): C 177.255 177.255 176.490 0.765 RESID 23 (A): CA 53.157 53.157 51.957 1.200 RESID 23 (A): CB 20.565 20.565 18.103 2.462 RESID 23 (A): H 8.222 8.222 8.785 -0.563 RESID 24 (V): N 119.719 119.719 119.475 0.244 RESID 24 (V): HA 3.979 3.979 4.366 -0.387 RESID 24 (V): C 175.486 175.486 174.935 0.551 RESID 24 (V): CA 63.610 63.610 62.125 1.485 RESID 24 (V): CB 33.682 33.682 33.275 0.407 RESID 24 (V): H 8.024 8.024 7.596 0.428 RESID 25 (V): N 124.681 124.681 126.616 -1.935 RESID 25 (V): HA 4.105 4.105 4.367 -0.262 RESID 25 (V): C 176.474 176.474 176.595 -0.121 RESID 25 (V): CA 62.955 62.955 61.131 1.824 RESID 25 (V): CB 33.800 33.800 32.737 1.063 RESID 25 (V): H 8.163 8.163 8.658 -0.495 RESID 26 (G): N 114.084 114.084 108.975 5.109 RESID 26 (G): C 173.504 173.504 173.810 -0.306 RESID 26 (G): CA 45.708 45.708 44.356 1.352 RESID 26 (G): H 8.708 8.708 8.032 0.676 RESID 27 (T): N 112.911 112.911 115.789 -2.878 RESID 27 (T): HA 4.278 4.278 4.464 -0.186 RESID 27 (T): C 174.608 174.608 173.858 0.750 RESID 27 (T): CA 62.387 62.387 62.034 0.353 RESID 27 (T): CB 71.565 71.565 70.295 1.270 RESID 27 (T): H 8.144 8.144 8.184 -0.040 RESID 28 (A): N 126.827 126.827 127.839 -1.012 RESID 28 (A): HA 4.361 4.361 4.426 -0.065 RESID 28 (A): C 177.378 177.378 176.691 0.687 RESID 28 (A): CA 53.301 53.301 51.703 1.598 RESID 28 (A): CB 20.067 20.067 19.030 1.037 RESID 28 (A): H 8.565 8.565 8.577 -0.012 RESID 29 (A): N 124.929 124.929 125.410 -0.481 RESID 29 (A): HA 4.358 4.358 4.436 -0.078 RESID 29 (A): C 177.686 177.686 177.260 0.426 RESID 29 (A): CA 53.347 53.347 52.177 1.170 RESID 29 (A): CB 20.121 20.121 19.314 0.807 RESID 29 (A): H 8.561 8.561 8.583 -0.022 RESID 30 (V): N 119.449 119.449 124.294 -4.845 RESID 30 (V): HA 4.031 4.031 4.233 -0.202 RESID 30 (V): C 176.732 176.732 176.308 0.424 RESID 30 (V): CA 63.739 63.739 61.507 2.232 RESID 30 (V): CB 33.525 33.525 32.300 1.225 RESID 30 (V): H 8.199 8.199 8.461 -0.262 RESID 31 (G): N 113.570 113.570 111.052 2.518 RESID 31 (G): C 173.927 173.927 174.620 -0.693 RESID 31 (G): CA 45.737 45.737 44.822 0.915 RESID 31 (G): H 8.408 8.408 8.168 0.240 RESID 32 (T): N 115.558 115.558 116.656 -1.098 RESID 32 (T): HA 4.390 4.390 4.363 0.027 RESID 32 (T): C 174.286 174.286 174.269 0.017 RESID 32 (T): CA 62.866 62.866 62.332 0.534 RESID 32 (T): CB 71.394 71.394 69.663 1.731 RESID 32 (T): H 8.159 8.159 7.224 0.935 RESID 33 (K): N 125.475 125.475 127.962 -2.487 RESID 33 (K): HA 4.385 4.385 4.433 -0.048 RESID 33 (K): C 176.047 176.047 176.229 -0.182 RESID 33 (K): CA 57.307 57.307 55.750 1.557 RESID 33 (K): CB 34.152 34.152 32.783 1.369 RESID 33 (K): H 8.566 8.566 8.672 -0.106 RESID 34 (A): N 125.792 125.792 128.304 -2.512 RESID 34 (A): HA 4.292 4.292 4.522 -0.230 RESID 34 (A): C 177.258 177.258 177.098 0.160 RESID 34 (A): CA 53.174 53.174 51.435 1.739 RESID 34 (A): CB 20.591 20.591 19.735 0.856 RESID 34 (A): H 8.192 8.192 8.547 -0.355 RESID 35 (A): N 123.435 123.435 124.512 -1.077 RESID 35 (A): HA 4.361 4.361 4.411 -0.050 RESID 35 (A): C 177.752 177.752 176.922 0.830 RESID 35 (A): CA 53.530 53.530 52.283 1.246 RESID 35 (A): CB 20.117 20.117 17.550 2.567 RESID 35 (A): H 8.331 8.331 8.447 -0.116 RESID 36 (T): N 113.087 113.087 119.287 -6.200 RESID 36 (T): HA 4.276 4.276 4.503 -0.227 RESID 36 (T): C 174.021 174.021 173.724 0.297 RESID 36 (T): CA 62.599 62.599 61.730 0.869 RESID 36 (T): CB 70.801 70.801 69.017 1.784 RESID 36 (T): H 8.011 8.011 7.993 0.018 RESID 37 (D): N 124.568 124.568 127.174 -2.606 RESID 37 (D): HA 4.897 4.897 4.995 -0.098 RESID 37 (D): CA 52.826 52.826 51.633 1.193 RESID 37 (D): CB 42.509 42.509 42.438 0.071 RESID 37 (D): H 8.385 8.385 8.361 0.024 RESID 38 (P): HA 4.406 4.406 4.416 -0.010 RESID 38 (P): C 177.563 177.563 176.208 1.355 RESID 38 (P): CA 64.966 64.966 63.486 1.480 RESID 38 (P): CB 33.137 33.137 32.193 0.944 RESID 39 (R): N 118.650 118.650 119.824 -1.174 RESID 39 (R): HA 4.253 4.253 4.543 -0.290 RESID 39 (R): C 177.031 177.031 176.574 0.457 RESID 39 (R): CA 57.624 57.624 55.157 2.467 RESID 39 (R): CB 31.158 31.158 31.222 -0.064 RESID 39 (R): H 8.447 8.447 7.828 0.619 RESID 40 (S): N 115.525 115.525 116.926 -1.401 RESID 40 (S): HA 4.449 4.449 4.370 0.079 RESID 40 (S): C 174.646 174.646 174.844 -0.198 RESID 40 (S): CA 59.384 59.384 58.922 0.461 RESID 40 (S): CB 64.705 64.705 63.678 1.027 RESID 40 (S): H 8.069 8.069 8.485 -0.416 RESID 41 (V): N 121.035 121.035 122.873 -1.838 RESID 41 (V): HA 4.135 4.135 3.887 0.248 RESID 41 (V): C 176.664 176.664 175.896 0.768 RESID 41 (V): CA 63.497 63.497 63.238 0.259 RESID 41 (V): CB 33.529 33.529 32.119 1.410 RESID 41 (V): H 7.945 7.945 7.522 0.423 RESID 42 (G): N 111.918 111.918 114.785 -2.867 RESID 42 (G): C 174.263 174.263 173.934 0.329 RESID 42 (G): CA 46.257 46.257 45.218 1.039 RESID 42 (G): H 8.417 8.417 8.428 -0.011 RESID 43 (T): N 114.612 114.612 117.004 -2.392 RESID 43 (T): HA 4.276 4.276 4.475 -0.199 RESID 43 (T): C 174.296 174.296 173.958 0.338 RESID 43 (T): CA 62.747 62.747 61.695 1.052 RESID 43 (T): CB 70.787 70.787 69.368 1.419 RESID 43 (T): H 8.022 8.022 8.041 -0.019 RESID 44 (Q): N 123.904 123.904 124.183 -0.279 RESID 44 (Q): HA 4.363 4.363 4.569 -0.206 RESID 44 (Q): C 175.572 175.572 174.747 0.825 RESID 44 (Q): CA 56.331 56.331 55.516 0.815 RESID 44 (Q): CB 30.324 30.324 30.193 0.131 RESID 44 (Q): H 8.449 8.449 8.637 -0.188 RESID 45 (V): N 123.584 123.584 120.890 2.694 RESID 45 (V): HA 4.157 4.157 4.051 0.106 RESID 45 (V): C 175.015 175.015 175.190 -0.175 RESID 45 (V): CA 62.374 62.374 62.452 -0.078 RESID 45 (V): CB 34.335 34.335 32.194 2.140 RESID 45 (V): H 8.436 8.436 7.952 0.484 RESID 46 (D): N 125.417 125.417 127.579 -2.162 RESID 46 (D): HA 4.472 4.472 4.832 -0.360 RESID 46 (D): C 175.617 175.617 175.878 -0.261 RESID 46 (D): CA 55.283 55.283 53.076 2.207 RESID 46 (D): CB 42.855 42.855 44.361 -1.506 RESID 46 (D): H 8.319 8.319 8.090 0.229 RESID 47 (D): N 122.000 122.000 126.094 -4.094 RESID 47 (D): HA 4.237 4.237 4.350 -0.113 RESID 47 (D): C 177.746 177.746 178.055 -0.309 RESID 47 (D): CA 58.855 58.855 56.901 1.954 RESID 47 (D): CB 41.971 41.971 40.641 1.330 RESID 47 (D): H 8.461 8.461 8.674 -0.213 RESID 48 (G): N 106.617 106.617 107.996 -1.379 RESID 48 (G): C 176.805 176.805 176.229 0.576 RESID 48 (G): CA 48.034 48.034 47.153 0.881 RESID 48 (G): H 8.474 8.474 8.093 0.381 RESID 49 (T): N 119.992 119.992 119.074 0.918 RESID 49 (T): HA 3.901 3.901 4.040 -0.139 RESID 49 (T): C 176.215 176.215 176.442 -0.227 RESID 49 (T): CA 67.179 67.179 66.918 0.261 RESID 49 (T): CB 68.770 68.770 68.936 -0.166 RESID 49 (T): H 7.923 7.923 8.365 -0.442 RESID 50 (L): N 123.588 123.588 122.170 1.418 RESID 50 (L): HA 3.935 3.935 3.968 -0.033 RESID 50 (L): C 178.218 178.218 178.500 -0.282 RESID 50 (L): CA 59.300 59.300 58.684 0.616 RESID 50 (L): CB 41.767 41.767 41.903 -0.136 RESID 50 (L): H 8.344 8.344 8.560 -0.216 RESID 51 (E): N 117.872 117.872 120.267 -2.395 RESID 51 (E): HA 3.559 3.559 3.969 -0.410 RESID 51 (E): C 178.893 178.893 179.347 -0.454 RESID 51 (E): CA 61.399 61.399 59.900 1.499 RESID 51 (E): CB 29.881 29.881 29.786 0.095 RESID 51 (E): H 8.308 8.308 8.281 0.027 RESID 52 (V): N 119.174 119.174 118.732 0.442 RESID 52 (V): HA 3.750 3.750 3.656 0.094 RESID 52 (V): C 179.479 179.479 178.039 1.440 RESID 52 (V): CA 67.576 67.576 67.164 0.412 RESID 52 (V): CB 32.675 32.675 31.742 0.933 RESID 52 (V): H 7.759 7.759 8.502 -0.743 RESID 53 (R): N 121.213 121.213 120.710 0.503 RESID 53 (R): HA 4.084 4.084 4.046 0.038 RESID 53 (R): C 180.414 180.414 178.487 1.927 RESID 53 (R): CA 60.850 60.850 59.429 1.421 RESID 53 (R): CB 32.440 32.440 29.620 2.820 RESID 53 (R): H 8.619 8.619 8.324 0.295 RESID 54 (V): N 120.336 120.336 116.486 3.850 RESID 54 (V): HA 3.720 3.720 3.805 -0.085 RESID 54 (V): C 177.448 177.448 177.472 -0.024 RESID 54 (V): CA 67.747 67.747 64.580 3.167 RESID 54 (V): CB 32.504 32.504 31.231 1.273 RESID 54 (V): H 8.789 8.789 8.135 0.654 RESID 55 (N): N 118.616 118.616 119.556 -0.940 RESID 55 (N): HA 4.343 4.343 4.392 -0.049 RESID 55 (N): C 178.677 178.677 177.637 1.040 RESID 55 (N): CA 58.322 58.322 56.674 1.648 RESID 55 (N): CB 39.679 39.679 38.375 1.304 RESID 55 (N): H 8.691 8.691 8.222 0.469 RESID 56 (S): N 115.419 115.419 116.554 -1.135 RESID 56 (S): HA 4.159 4.159 4.164 -0.005 RESID 56 (S): C 176.564 176.564 176.519 0.045 RESID 56 (S): CA 62.591 62.591 62.175 0.416 RESID 56 (S): CB 63.682 63.682 62.906 0.776 RESID 56 (S): H 8.744 8.744 8.532 0.212 RESID 57 (A): N 124.318 124.318 124.313 0.005 RESID 57 (A): HA 4.107 4.107 4.144 -0.037 RESID 57 (A): C 180.741 180.741 179.361 1.380 RESID 57 (A): CA 56.307 56.307 54.872 1.435 RESID 57 (A): CB 19.296 19.296 18.265 1.031 RESID 57 (A): H 7.638 7.638 7.704 -0.066 RESID 58 (L): N 118.543 118.543 117.817 0.726 RESID 58 (L): HA 3.974 3.974 3.933 0.041 RESID 58 (L): C 178.656 178.656 178.463 0.193 RESID 58 (L): CA 59.108 59.108 57.665 1.443 RESID 58 (L): CB 42.838 42.838 42.061 0.777 RESID 58 (L): H 8.392 8.392 8.401 -0.009 RESID 59 (S): N 110.851 110.851 110.300 0.551 RESID 59 (S): HA 4.122 4.122 4.214 -0.092 RESID 59 (S): C 174.223 174.223 175.420 -1.197 RESID 59 (S): CA 61.658 61.658 60.943 0.715 RESID 59 (S): CB 64.420 64.420 63.248 1.171 RESID 59 (S): H 7.832 7.832 7.980 -0.148 RESID 60 (K): N 118.073 118.073 121.030 -2.957 RESID 60 (K): HA 4.157 4.157 4.197 -0.040 RESID 60 (K): C 176.340 176.340 176.644 -0.304 RESID 60 (K): CA 57.565 57.565 57.770 -0.205 RESID 60 (K): CB 33.415 33.415 32.864 0.551 RESID 60 (K): H 7.073 7.073 7.321 -0.248 RESID 61 (D): N 121.471 121.471 121.605 -0.134 RESID 61 (D): HA 4.697 4.697 4.750 -0.053 RESID 61 (D): C 174.671 174.671 176.162 -1.491 RESID 61 (D): CA 54.534 54.534 54.195 0.339 RESID 61 (D): CB 43.767 43.767 40.984 2.783 RESID 61 (D): H 7.517 7.517 7.827 -0.310 RESID 62 (E): N 125.751 125.751 127.282 -1.531 RESID 62 (E): HA 3.910 3.910 3.840 0.070 RESID 62 (E): C 178.138 178.138 177.915 0.223 RESID 62 (E): CA 60.448 60.448 60.192 0.256 RESID 62 (E): CB 30.782 30.782 29.957 0.825 RESID 62 (E): H 8.682 8.682 8.360 0.322 RESID 63 (Q): N 117.838 117.838 116.939 0.899 RESID 63 (Q): HA 4.121 4.121 4.079 0.042 RESID 63 (Q): C 178.380 178.380 178.507 -0.127 RESID 63 (Q): CA 60.271 60.271 58.427 1.844 RESID 63 (Q): CB 29.815 29.815 27.959 1.856 RESID 63 (Q): H 8.064 8.064 8.721 -0.657 RESID 64 (I): N 121.112 121.112 120.011 1.101 RESID 64 (I): HA 3.428 3.428 3.863 -0.435 RESID 64 (I): C 177.601 177.601 176.912 0.689 RESID 64 (I): CA 67.211 67.211 64.222 2.990 RESID 64 (I): CB 38.348 38.348 38.226 0.122 RESID 64 (I): H 8.421 8.421 7.417 1.004 RESID 65 (K): N 116.289 116.289 115.964 0.325 RESID 65 (K): HA 4.088 4.088 4.610 -0.522 RESID 65 (K): C 178.269 178.269 177.406 0.863 RESID 65 (K): CA 59.040 59.040 57.357 1.683 RESID 65 (K): CB 33.345 33.345 33.052 0.293 RESID 65 (K): H 8.016 8.016 7.669 0.347 RESID 66 (K): N 115.520 115.520 121.708 -6.188 RESID 66 (K): HA 4.324 4.324 4.245 0.079 RESID 66 (K): C 178.543 178.543 178.062 0.481 RESID 66 (K): CA 59.184 59.184 58.952 0.232 RESID 66 (K): CB 35.252 35.252 32.769 2.483 RESID 66 (K): H 7.764 7.764 8.568 -0.803 RESID 67 (E): N 115.048 115.048 117.472 -2.424 RESID 67 (E): HA 4.459 4.459 4.351 0.108 RESID 67 (E): C 175.334 175.334 175.041 0.293 RESID 67 (E): CA 58.002 58.002 56.353 1.649 RESID 67 (E): CB 33.301 33.301 30.913 2.389 RESID 67 (E): H 8.331 8.331 7.780 0.551 RESID 68 (A): N 119.016 119.016 121.964 -2.948 RESID 68 (A): HA 5.003 5.003 4.613 0.390 RESID 68 (A): C 174.999 174.999 175.802 -0.803 RESID 68 (A): CA 50.847 50.847 50.768 0.079 RESID 68 (A): CB 23.074 23.074 21.898 1.176 RESID 68 (A): H 7.870 7.870 7.162 0.708 RESID 69 (R): N 122.196 122.196 120.448 1.748 RESID 69 (R): HA 4.382 4.382 4.784 -0.402 RESID 69 (R): C 173.247 173.247 174.378 -1.131 RESID 69 (R): CA 56.591 56.591 55.108 1.483 RESID 69 (R): CB 33.540 33.540 31.897 1.643 RESID 69 (R): H 8.562 8.562 8.887 -0.325 RESID 70 (I): N 125.388 125.388 124.442 0.946 RESID 70 (I): HA 4.855 4.855 4.797 0.058 RESID 70 (I): C 174.775 174.775 175.073 -0.298 RESID 70 (I): CA 60.378 60.378 60.257 0.121 RESID 70 (I): CB 41.422 41.422 40.643 0.779 RESID 70 (I): H 8.211 8.211 8.506 -0.295 RESID 71 (N): N 126.356 126.356 123.926 2.430 RESID 71 (N): HA 5.169 5.169 5.086 0.083 RESID 71 (N): C 172.962 172.962 174.008 -1.046 RESID 71 (N): CA 52.569 52.569 51.493 1.076 RESID 71 (N): CB 42.743 42.743 42.220 0.523 RESID 71 (N): H 9.211 9.211 9.053 0.158 RESID 72 (V): N 119.007 119.007 123.646 -4.639 RESID 72 (V): HA 4.887 4.887 4.664 0.223 RESID 72 (V): C 175.226 175.226 174.830 0.396 RESID 72 (V): CA 61.602 61.602 60.415 1.187 RESID 72 (V): CB 36.098 36.098 33.536 2.562 RESID 72 (V): H 8.300 8.300 8.626 -0.326 RESID 73 (T): N 123.404 123.404 124.382 -0.978 RESID 73 (T): HA 4.684 4.684 4.817 -0.133 RESID 73 (T): C 171.621 171.621 172.701 -1.080 RESID 73 (T): CA 62.043 62.043 61.481 0.562 RESID 73 (T): CB 72.668 72.668 70.693 1.975 RESID 73 (T): H 8.601 8.601 9.027 -0.426 RESID 74 (A): N 129.797 129.797 129.875 -0.078 RESID 74 (A): HA 5.725 5.725 5.178 0.547 RESID 74 (A): C 176.399 176.399 175.743 0.656 RESID 74 (A): CA 50.702 50.702 50.403 0.299 RESID 74 (A): CB 24.470 24.470 21.766 2.704 RESID 74 (A): H 10.017 10.017 9.172 0.845 RESID 75 (Y): N 119.098 119.098 122.061 -2.963 RESID 75 (Y): HA 4.612 4.612 4.757 -0.145 RESID 75 (Y): C 174.901 174.901 174.960 -0.059 RESID 75 (Y): CA 59.532 59.532 57.620 1.912 RESID 75 (Y): CB 41.521 41.521 41.512 0.009 RESID 75 (Y): H 8.929 8.929 8.956 -0.027 RESID 76 (Q): N 130.882 130.882 123.117 7.765 RESID 76 (Q): HA 3.727 3.727 3.959 -0.232 RESID 76 (Q): C 176.768 176.768 175.612 1.156 RESID 76 (Q): CA 57.026 57.026 58.124 -1.098 RESID 76 (Q): CB 27.602 27.602 28.218 -0.617 RESID 76 (Q): H 10.082 10.082 9.261 0.821 RESID 77 (G): N 106.396 106.396 104.557 1.839 RESID 77 (G): C 173.173 173.173 173.017 0.156 RESID 77 (G): CA 46.664 46.664 44.887 1.777 RESID 77 (G): H 9.218 9.218 7.552 1.666 RESID 78 (K): N 121.088 121.088 120.089 0.999 RESID 78 (K): HA 4.891 4.891 4.808 0.083 RESID 78 (K): C 175.585 175.585 174.203 1.382 RESID 78 (K): CA 56.458 56.458 54.440 2.018 RESID 78 (K): CB 33.459 33.459 34.895 -1.436 RESID 78 (K): H 7.964 7.964 7.443 0.521 RESID 79 (V): N 122.912 122.912 120.684 2.228 RESID 79 (V): HA 4.309 4.309 4.959 -0.650 RESID 79 (V): C 172.662 172.662 173.261 -0.599 RESID 79 (V): CA 62.667 62.667 59.542 3.125 RESID 79 (V): CB 35.267 35.267 35.502 -0.235 RESID 79 (V): H 8.898 8.898 8.267 0.631 RESID 80 (L): N 131.036 131.036 128.906 2.130 RESID 80 (L): HA 4.937 4.937 5.561 -0.624 RESID 80 (L): C 174.406 174.406 174.258 0.148 RESID 80 (L): CA 54.962 54.962 53.417 1.545 RESID 80 (L): CB 45.283 45.283 46.171 -0.888 RESID 80 (L): H 9.508 9.508 9.251 0.257 RESID 81 (L): N 124.583 124.583 125.138 -0.555 RESID 81 (L): HA 4.888 4.888 5.570 -0.682 RESID 81 (L): C 174.480 174.480 175.712 -1.232 RESID 81 (L): CA 53.850 53.850 53.251 0.599 RESID 81 (L): CB 44.127 44.127 44.413 -0.286 RESID 81 (L): H 8.364 8.364 9.271 -0.907 RESID 82 (V): N 113.407 113.407 115.896 -2.489 RESID 82 (V): HA 4.131 4.131 5.551 -1.420 RESID 82 (V): C 173.952 173.952 175.583 -1.631 RESID 82 (V): CA 58.973 58.973 59.180 -0.207 RESID 82 (V): CB 35.546 35.546 35.373 0.173 RESID 82 (V): H 8.180 8.180 8.656 -0.476 RESID 83 (G): N 107.677 107.677 108.951 -1.274 RESID 83 (G): C 174.886 174.886 171.775 3.111 RESID 83 (G): CA 44.504 44.504 46.090 -1.586 RESID 83 (G): H 9.662 9.662 8.249 1.413 RESID 84 (Q): N 123.584 123.584 118.234 5.350 RESID 84 (Q): C 174.350 174.350 173.845 0.505 RESID 84 (Q): CA 56.850 56.850 54.884 1.966 RESID 84 (Q): CB 33.853 33.853 32.864 0.989 RESID 84 (Q): H 9.057 9.057 8.981 0.076 RESID 85 (S): N 114.430 114.430 119.057 -4.627 RESID 85 (S): CA 62.782 62.782 55.003 7.779 RESID 85 (S): CB 67.222 67.222 64.036 3.186 RESID 85 (S): H 8.366 8.366 8.220 0.146 RESID 86 (P): HA 4.354 4.354 4.311 0.043 RESID 86 (P): C 175.810 175.810 175.888 -0.078 RESID 86 (P): CA 65.003 65.003 64.376 0.627 RESID 86 (P): CB 33.354 33.354 32.085 1.269 RESID 87 (N): N 112.562 112.562 115.109 -2.547 RESID 87 (N): HA 4.898 4.898 4.867 0.031 RESID 87 (N): C 175.699 175.699 175.420 0.279 RESID 87 (N): CA 53.244 53.244 51.556 1.688 RESID 87 (N): CB 42.290 42.290 40.540 1.750 RESID 87 (N): H 7.400 7.400 7.896 -0.496 RESID 88 (A): N 127.024 127.024 125.742 1.282 RESID 88 (A): HA 4.042 4.042 4.189 -0.147 RESID 88 (A): C 179.540 179.540 178.800 0.740 RESID 88 (A): CA 55.607 55.607 54.900 0.707 RESID 88 (A): CB 19.528 19.528 18.459 1.069 RESID 88 (A): H 9.111 9.111 8.812 0.299 RESID 89 (E): N 120.709 120.709 118.939 1.770 RESID 89 (E): HA 4.060 4.060 4.062 -0.002 RESID 89 (E): C 179.667 179.667 178.870 0.797 RESID 89 (E): CA 60.707 60.707 59.045 1.662 RESID 89 (E): CB 29.721 29.721 28.732 0.989 RESID 89 (E): H 8.527 8.527 8.930 -0.403 RESID 90 (L): N 119.223 119.223 120.437 -1.214 RESID 90 (L): HA 3.940 3.940 4.014 -0.074 RESID 90 (L): C 178.643 178.643 179.328 -0.685 RESID 90 (L): CA 58.650 58.650 57.503 1.147 RESID 90 (L): CB 41.765 41.765 41.991 -0.226 RESID 90 (L): H 7.949 7.949 7.504 0.445 RESID 91 (S): N 112.668 112.668 114.735 -2.067 RESID 91 (S): HA 3.942 3.942 4.139 -0.197 RESID 91 (S): C 175.678 175.678 176.461 -0.783 RESID 91 (S): CA 61.372 61.372 61.692 -0.320 RESID 91 (S): CB 63.564 63.564 62.807 0.757 RESID 91 (S): H 6.922 6.922 7.517 -0.595 RESID 92 (A): N 122.203 122.203 125.182 -2.979 RESID 92 (A): HA 3.862 3.862 3.985 -0.123 RESID 92 (A): C 180.831 180.831 178.991 1.840 RESID 92 (A): CA 56.045 56.045 55.187 0.858 RESID 92 (A): CB 18.894 18.894 18.406 0.488 RESID 92 (A): H 7.787 7.787 8.377 -0.590 RESID 93 (R): N 120.613 120.613 119.582 1.031 RESID 93 (R): HA 4.026 4.026 4.002 0.024 RESID 93 (R): C 177.924 177.924 178.103 -0.179 RESID 93 (R): CA 60.429 60.429 59.151 1.278 RESID 93 (R): CB 31.583 31.583 30.191 1.392 RESID 93 (R): H 8.112 8.112 8.252 -0.140 RESID 94 (A): N 121.200 121.200 121.908 -0.708 RESID 94 (A): HA 3.754 3.754 3.946 -0.192 RESID 94 (A): C 178.440 178.440 178.989 -0.549 RESID 94 (A): CA 56.029 56.029 55.300 0.729 RESID 94 (A): CB 19.176 19.176 18.128 1.048 RESID 94 (A): H 8.101 8.101 7.995 0.106 RESID 95 (K): N 116.685 116.685 119.058 -2.373 RESID 95 (K): HA 3.641 3.641 3.839 -0.198 RESID 95 (K): C 177.153 177.153 178.800 -1.647 RESID 95 (K): CA 61.094 61.094 59.735 1.359 RESID 95 (K): CB 33.135 33.135 32.197 0.938 RESID 95 (K): H 7.599 7.599 7.822 -0.223 RESID 96 (Q): N 118.337 118.337 117.543 0.794 RESID 96 (Q): HA 3.946 3.946 4.036 -0.090 RESID 96 (Q): C 179.334 179.334 178.710 0.624 RESID 96 (Q): CA 59.940 59.940 58.681 1.259 RESID 96 (Q): CB 29.294 29.294 28.690 0.604 RESID 96 (Q): H 7.754 7.754 7.736 0.018 RESID 97 (I): N 120.633 120.633 119.539 1.094 RESID 97 (I): C 179.622 179.622 178.043 1.579 RESID 97 (I): CA 66.266 66.266 62.492 3.774 RESID 97 (I): CB 39.275 39.275 36.577 2.698 RESID 97 (I): H 8.566 8.566 8.311 0.255 RESID 98 (A): N 122.084 122.084 122.254 -0.170 RESID 98 (A): HA 3.883 3.883 4.049 -0.166 RESID 98 (A): C 177.663 177.663 179.073 -1.410 RESID 98 (A): CA 56.537 56.537 54.970 1.567 RESID 98 (A): CB 20.412 20.412 19.334 1.078 RESID 98 (A): H 8.268 8.268 8.271 -0.003 RESID 99 (M): N 112.053 112.053 115.327 -3.274 RESID 99 (M): HA 3.886 3.886 4.457 -0.571 RESID 99 (M): C 177.095 177.095 178.026 -0.931 RESID 99 (M): CA 58.750 58.750 57.176 1.574 RESID 99 (M): CB 34.591 34.591 33.867 0.724 RESID 100 (G): N 104.372 104.372 109.212 -4.840 RESID 100 (G): C 174.134 174.134 173.697 0.437 RESID 100 (G): CA 45.739 45.739 45.243 0.496 RESID 100 (G): H 7.509 7.509 8.037 -0.528 RESID 101 (V): N 122.787 122.787 121.792 0.995 RESID 101 (V): HA 3.795 3.795 4.182 -0.387 RESID 101 (V): C 175.927 175.927 174.278 1.649 RESID 101 (V): CA 63.507 63.507 61.902 1.605 RESID 101 (V): CB 32.522 32.522 32.845 -0.323 RESID 101 (V): H 7.289 7.289 8.161 -0.872 RESID 102 (D): N 129.235 129.235 125.718 3.517 RESID 102 (D): HA 4.265 4.265 4.740 -0.475 RESID 102 (D): C 175.482 175.482 175.731 -0.249 RESID 102 (D): CA 57.152 57.152 54.038 3.114 RESID 102 (D): CB 41.565 41.565 42.197 -0.632 RESID 102 (D): H 8.546 8.546 8.698 -0.152 RESID 103 (G): N 113.812 113.812 106.764 7.048 RESID 103 (G): C 173.605 173.605 173.702 -0.097 RESID 103 (G): CA 45.623 45.623 45.254 0.369 RESID 103 (G): H 8.500 8.500 8.308 0.192 RESID 104 (A): N 122.115 122.115 123.269 -1.154 RESID 104 (A): HA 4.270 4.270 4.213 0.057 RESID 104 (A): C 175.845 175.845 177.071 -1.226 RESID 104 (A): CA 52.204 52.204 52.271 -0.067 RESID 104 (A): CB 19.199 19.199 18.901 0.298 RESID 104 (A): H 7.714 7.714 7.890 -0.176 RESID 105 (N): N 123.360 123.360 122.077 1.283 RESID 105 (N): HA 4.791 4.791 4.648 0.143 RESID 105 (N): C 176.087 176.087 174.733 1.354 RESID 105 (N): CA 55.426 55.426 54.468 0.958 RESID 105 (N): CB 40.684 40.684 39.499 1.185 RESID 105 (N): H 9.144 9.144 8.853 0.291 RESID 106 (E): N 118.819 118.819 118.040 0.779 RESID 106 (E): HA 4.877 4.877 4.394 0.483 RESID 106 (E): C 174.076 174.076 173.751 0.325 RESID 106 (E): CA 56.775 56.775 55.252 1.523 RESID 106 (E): CB 34.853 34.853 31.774 3.079 RESID 106 (E): H 7.725 7.725 8.150 -0.425 RESID 107 (V): N 122.777 122.777 122.641 0.136 RESID 107 (V): C 174.360 174.360 173.934 0.426 RESID 107 (V): CA 61.740 61.740 60.403 1.337 RESID 107 (V): CB 35.769 35.769 33.828 1.941 RESID 107 (V): H 8.681 8.681 8.096 0.585 RESID 108 (Y): N 128.545 128.545 126.678 1.867 RESID 108 (Y): C 174.442 174.442 174.320 0.122 RESID 108 (Y): CA 57.327 57.327 56.442 0.885 RESID 108 (Y): CB 40.611 40.611 40.975 -0.364 RESID 108 (Y): H 9.594 9.594 8.759 0.835 RESID 109 (N): N 121.787 121.787 121.978 -0.191 RESID 109 (N): HA 4.892 4.892 5.646 -0.754 RESID 109 (N): C 174.608 174.608 174.294 0.314 RESID 109 (N): CA 52.984 52.984 51.660 1.324 RESID 109 (N): CB 39.208 39.208 41.073 -1.865 RESID 109 (N): H 8.899 8.899 8.782 0.117 RESID 110 (E): N 126.212 126.212 124.543 1.669 RESID 110 (E): C 174.859 174.859 174.395 0.464 RESID 110 (E): CA 54.985 54.985 54.439 0.546 RESID 110 (E): CB 30.059 30.059 32.079 -2.020 RESID 110 (E): H 8.586 8.586 9.132 -0.546 RESID 111 (I): N 120.638 120.638 124.820 -4.182 RESID 111 (I): HA 3.385 3.385 4.691 -1.306 RESID 111 (I): C 177.395 177.395 176.988 0.407 RESID 111 (I): CA 64.041 64.041 58.758 5.283 RESID 111 (I): CB 38.786 38.786 38.850 -0.064 RESID 111 (I): H 7.510 7.510 8.753 -1.243 RESID 112 (R): N 128.288 128.288 126.196 2.092 RESID 112 (R): C 175.255 175.255 175.210 0.045 RESID 112 (R): CA 53.742 53.742 56.846 -3.104 RESID 112 (R): CB 31.351 31.351 29.028 2.323 RESID 112 (R): H 8.382 8.382 8.748 -0.366 RESID 113 (Q): N 121.245 121.245 119.323 1.922 RESID 113 (Q): HA 4.960 4.960 4.480 0.480 RESID 113 (Q): C 176.722 176.722 174.670 2.052 RESID 113 (Q): CA 56.227 56.227 55.297 0.930 RESID 113 (Q): CB 29.898 29.898 31.256 -1.357 RESID 113 (Q): H 8.565 8.565 7.412 1.153 RESID 114 (G): N 115.185 115.185 110.239 4.946 RESID 114 (G): C 171.061 171.061 172.751 -1.690 RESID 114 (G): CA 45.317 45.317 44.634 0.683 RESID 114 (G): H 8.151 8.151 8.117 0.034 RESID 115 (Q): N 115.852 115.852 119.031 -3.179 RESID 115 (Q): HA 4.484 4.484 4.640 -0.156 RESID 115 (Q): CA 54.033 54.033 53.801 0.232 RESID 115 (Q): CB 29.558 29.558 29.515 0.043 RESID 115 (Q): H 7.903 7.903 8.355 -0.452 RESID 116 (P): C 177.337 177.337 176.783 0.554 RESID 116 (P): CA 64.336 64.336 62.530 1.806 RESID 116 (P): CB 33.714 33.714 32.567 1.147 RESID 117 (I): N 118.035 118.035 121.290 -3.255 RESID 117 (I): HA 4.245 4.245 3.960 0.285 RESID 117 (I): C 175.481 175.481 175.890 -0.409 RESID 117 (I): CA 62.714 62.714 62.824 -0.110 RESID 117 (I): CB 39.312 39.312 38.439 0.873 RESID 117 (I): H 7.235 7.235 8.229 -0.994 RESID 118 (G): N 106.683 106.683 104.967 1.716 RESID 118 (G): C 174.367 174.367 173.950 0.417 RESID 118 (G): CA 44.869 44.869 44.490 0.379 RESID 118 (G): H 8.117 8.117 7.715 0.402 RESID 119 (L): N 118.761 118.761 121.273 -2.512 RESID 119 (L): HA 4.072 4.072 4.184 -0.112 RESID 119 (L): C 180.666 180.666 178.913 1.753 RESID 119 (L): CA 58.816 58.816 57.604 1.212 RESID 119 (L): CB 43.027 43.027 41.900 1.127 RESID 119 (L): H 8.388 8.388 8.470 -0.082 RESID 120 (G): N 109.088 109.088 107.692 1.396 RESID 120 (G): C 177.039 177.039 175.852 1.187 RESID 120 (G): CA 47.986 47.986 47.215 0.771 RESID 120 (G): H 8.921 8.921 8.554 0.367 RESID 121 (E): N 123.826 123.826 122.024 1.802 RESID 121 (E): HA 4.127 4.127 4.154 -0.027 RESID 121 (E): C 178.795 178.795 178.647 0.148 RESID 121 (E): CA 60.744 60.744 59.047 1.697 RESID 121 (E): CB 30.620 30.620 28.858 1.762 RESID 121 (E): H 8.173 8.173 8.726 -0.553 RESID 122 (A): N 122.626 122.626 123.786 -1.160 RESID 122 (A): HA 4.205 4.205 4.059 0.146 RESID 122 (A): C 180.721 180.721 179.724 0.997 RESID 122 (A): CA 56.059 56.059 54.994 1.065 RESID 122 (A): CB 19.080 19.080 18.349 0.731 RESID 122 (A): H 8.443 8.443 7.640 0.803 RESID 123 (S): N 114.755 114.755 114.379 0.376 RESID 123 (S): HA 4.381 4.381 4.193 0.188 RESID 123 (S): C 177.353 177.353 176.866 0.487 RESID 123 (S): CA 62.656 62.656 62.377 0.279 RESID 123 (S): CB 63.438 63.438 62.966 0.472 RESID 123 (S): H 8.349 8.349 8.218 0.131 RESID 124 (N): N 122.791 122.791 119.874 2.917 RESID 124 (N): HA 4.669 4.669 4.747 -0.078 RESID 124 (N): C 176.973 176.973 177.056 -0.083 RESID 124 (N): CA 57.570 57.570 55.769 1.801 RESID 124 (N): CB 39.520 39.520 38.772 0.748 RESID 124 (N): H 7.759 7.759 8.156 -0.397 RESID 125 (D): N 121.109 121.109 120.892 0.217 RESID 125 (D): HA 4.448 4.448 4.417 0.031 RESID 125 (D): C 178.314 178.314 178.255 0.059 RESID 125 (D): CA 58.905 58.905 57.935 0.970 RESID 125 (D): CB 40.895 40.895 40.754 0.141 RESID 125 (D): H 8.176 8.176 8.518 -0.342 RESID 126 (T): N 115.915 115.915 116.737 -0.822 RESID 126 (T): HA 3.987 3.987 4.038 -0.051 RESID 126 (T): C 176.741 176.741 176.175 0.566 RESID 126 (T): CA 67.650 67.650 67.363 0.287 RESID 126 (T): CB 69.683 69.683 68.563 1.120 RESID 126 (T): H 7.896 7.896 8.169 -0.273 RESID 127 (W): N 124.991 124.991 123.676 1.315 RESID 127 (W): HA 4.431 4.431 4.367 0.064 RESID 127 (W): C 178.246 178.246 177.464 0.782 RESID 127 (W): CA 61.962 61.962 59.881 2.081 RESID 127 (W): CB 29.875 29.875 29.752 0.123 RESID 127 (W): H 7.885 7.885 7.540 0.345 RESID 128 (I): N 121.564 121.564 120.931 0.633 RESID 128 (I): HA 3.294 3.294 3.121 0.173 RESID 128 (I): C 177.992 177.992 178.176 -0.184 RESID 128 (I): CA 67.452 67.452 65.687 1.765 RESID 128 (I): CB 38.461 38.461 37.931 0.530 RESID 128 (I): H 8.767 8.767 8.668 0.099 RESID 129 (T): N 118.077 118.077 116.106 1.971 RESID 129 (T): HA 3.450 3.450 3.950 -0.500 RESID 129 (T): C 175.846 175.846 176.625 -0.779 RESID 129 (T): CA 68.366 68.366 67.562 0.804 RESID 129 (T): CB 69.176 69.176 68.431 0.745 RESID 129 (T): H 8.748 8.748 8.641 0.107 RESID 130 (T): N 116.905 116.905 117.697 -0.792 RESID 130 (T): HA 3.783 3.783 3.910 -0.127 RESID 130 (T): C 176.583 176.583 176.001 0.582 RESID 130 (T): CA 67.805 67.805 67.256 0.549 RESID 130 (T): CB 69.648 69.648 68.766 0.882 RESID 130 (T): H 8.059 8.059 7.613 0.446 RESID 131 (K): N 124.221 124.221 121.615 2.606 RESID 131 (K): HA 3.904 3.904 3.924 -0.020 RESID 131 (K): C 179.483 179.483 178.930 0.553 RESID 131 (K): CA 59.847 59.847 59.393 0.454 RESID 131 (K): CB 32.891 32.891 31.823 1.068 RESID 131 (K): H 8.146 8.146 7.573 0.573 RESID 132 (V): N 120.235 120.235 116.391 3.844 RESID 132 (V): HA 3.349 3.349 3.674 -0.325 RESID 132 (V): C 178.101 178.101 177.671 0.430 RESID 132 (V): CA 68.299 68.299 65.372 2.927 RESID 132 (V): CB 32.609 32.609 31.102 1.507 RESID 132 (V): H 9.176 9.176 7.955 1.221 RESID 133 (R): N 117.544 117.544 120.537 -2.993 RESID 133 (R): HA 3.797 3.797 3.980 -0.183 RESID 133 (R): C 178.925 178.925 178.222 0.703 RESID 133 (R): CA 61.552 61.552 59.684 1.868 RESID 133 (R): CB 31.128 31.128 29.814 1.314 RESID 133 (R): H 8.690 8.690 8.223 0.467 RESID 134 (S): N 113.254 113.254 116.381 -3.127 RESID 134 (S): HA 4.210 4.210 4.052 0.158 RESID 134 (S): C 176.870 176.870 177.048 -0.178 RESID 134 (S): CA 62.751 62.751 61.940 0.812 RESID 134 (S): CB 63.623 63.623 62.920 0.703 RESID 134 (S): H 8.074 8.074 8.502 -0.428 RESID 135 (Q): N 120.359 120.359 119.754 0.605 RESID 135 (Q): HA 4.130 4.130 4.144 -0.014 RESID 135 (Q): C 179.464 179.464 179.188 0.276 RESID 135 (Q): CA 58.853 58.853 58.298 0.555 RESID 135 (Q): CB 29.922 29.922 28.776 1.147 RESID 135 (Q): H 7.944 7.944 7.985 -0.041 RESID 136 (L): N 120.435 120.435 122.523 -2.088 RESID 136 (L): C 178.802 178.802 179.342 -0.540 RESID 136 (L): CA 59.153 59.153 58.278 0.875 RESID 136 (L): CB 42.362 42.362 42.193 0.169 RESID 136 (L): H 8.456 8.456 7.823 0.633 RESID 137 (L): N 116.989 116.989 114.732 2.257 RESID 137 (L): HA 4.189 4.189 4.109 0.080 RESID 137 (L): C 178.647 178.647 178.502 0.145 RESID 137 (L): CA 58.269 58.269 57.071 1.198 RESID 137 (L): CB 43.184 43.184 41.581 1.603 RESID 137 (L): H 7.714 7.714 8.193 -0.479 RESID 138 (T): N 107.380 107.380 108.455 -1.075 RESID 138 (T): HA 4.276 4.276 4.136 0.140 RESID 138 (T): C 174.668 174.668 175.404 -0.736 RESID 138 (T): CA 63.230 63.230 63.347 -0.117 RESID 138 (T): CB 70.329 70.329 68.921 1.407 RESID 138 (T): H 7.450 7.450 7.553 -0.103 RESID 139 (S): N 115.703 115.703 119.169 -3.466 RESID 139 (S): HA 4.486 4.486 4.419 0.067 RESID 139 (S): C 175.546 175.546 174.555 0.991 RESID 139 (S): CA 58.670 58.670 59.006 -0.336 RESID 139 (S): CB 65.182 65.182 63.576 1.606 RESID 139 (S): H 7.221 7.221 7.511 -0.290 RESID 140 (D): N 126.239 126.239 126.978 -0.739 RESID 140 (D): HA 4.566 4.566 4.301 0.265 RESID 140 (D): C 176.755 176.755 177.498 -0.743 RESID 140 (D): CA 56.569 56.569 57.073 -0.504 RESID 140 (D): CB 41.422 41.422 41.137 0.285 RESID 140 (D): H 8.824 8.824 8.721 0.103 RESID 141 (L): N 117.979 117.979 115.551 2.428 RESID 141 (L): HA 4.225 4.225 4.355 -0.130 RESID 141 (L): C 176.879 176.879 176.665 0.214 RESID 141 (L): CA 56.843 56.843 55.234 1.609 RESID 141 (L): CB 44.608 44.608 41.739 2.869 RESID 141 (L): H 8.134 8.134 7.741 0.393 RESID 142 (V): N 112.212 112.212 116.129 -3.917 RESID 142 (V): HA 4.456 4.456 4.368 0.088 RESID 142 (V): C 175.487 175.487 175.171 0.316 RESID 142 (V): CA 61.586 61.586 59.758 1.828 RESID 142 (V): CB 34.917 34.917 34.280 0.637 RESID 142 (V): H 7.050 7.050 7.324 -0.274 RESID 143 (K): N 125.343 125.343 125.020 0.323 RESID 143 (K): C 177.272 177.272 177.441 -0.169 RESID 143 (K): CA 57.832 57.832 54.743 3.089 RESID 143 (K): CB 33.036 33.036 33.331 -0.295 RESID 143 (K): H 8.486 8.486 8.960 -0.474 RESID 144 (S): N 119.014 119.014 120.300 -1.286 RESID 144 (S): C 175.271 175.271 174.893 0.378 RESID 144 (S): CA 61.452 61.452 60.722 0.730 RESID 144 (S): CB 63.947 63.947 63.139 0.808 RESID 144 (S): H 8.516 8.516 8.970 -0.454 RESID 145 (S): N 115.671 115.671 113.454 2.217 RESID 145 (S): HA 4.371 4.371 4.503 -0.132 RESID 145 (S): C 174.636 174.636 174.339 0.297 RESID 145 (S): CA 60.795 60.795 58.352 2.443 RESID 145 (S): CB 64.536 64.536 63.084 1.452 RESID 145 (S): H 8.111 8.111 8.165 -0.054 RESID 146 (N): N 120.680 120.680 120.679 0.001 RESID 146 (N): HA 4.924 4.924 4.773 0.151 RESID 146 (N): C 173.188 173.188 174.061 -0.873 RESID 146 (N): CA 53.982 53.982 54.553 -0.571 RESID 146 (N): CB 39.738 39.738 39.929 -0.191 RESID 146 (N): H 8.301 8.301 7.593 0.708 RESID 147 (V): N 117.770 117.770 119.703 -1.933 RESID 147 (V): HA 4.583 4.583 4.540 0.043 RESID 147 (V): C 174.671 174.671 174.841 -0.170 RESID 147 (V): CA 62.228 62.228 60.235 1.993 RESID 147 (V): CB 35.257 35.257 33.579 1.678 RESID 147 (V): H 7.519 7.519 7.347 0.172 RESID 148 (K): N 128.488 128.488 128.415 0.073 RESID 148 (K): HA 4.608 4.608 4.525 0.083 RESID 148 (K): C 174.586 174.586 175.093 -0.507 RESID 148 (K): CA 55.919 55.919 54.145 1.774 RESID 148 (K): CB 35.958 35.958 33.660 2.298 RESID 148 (K): H 8.852 8.852 8.921 -0.069 RESID 149 (V): N 124.716 124.716 124.627 0.089 RESID 149 (V): HA 4.738 4.738 5.136 -0.398 RESID 149 (V): C 175.194 175.194 175.842 -0.648 RESID 149 (V): CA 61.916 61.916 60.756 1.160 RESID 149 (V): CB 35.831 35.831 34.238 1.593 RESID 149 (V): H 8.398 8.398 8.584 -0.186 RESID 150 (T): N 122.209 122.209 122.888 -0.679 RESID 150 (T): HA 4.481 4.481 4.689 -0.208 RESID 150 (T): C 171.249 171.249 173.016 -1.767 RESID 150 (T): CA 62.736 62.736 61.126 1.610 RESID 150 (T): CB 72.174 72.174 71.415 0.759 RESID 150 (T): H 8.568 8.568 9.107 -0.539 RESID 151 (T): N 123.096 123.096 124.653 -1.557 RESID 151 (T): HA 5.444 5.444 5.108 0.336 RESID 151 (T): C 173.987 173.987 173.201 0.786 RESID 151 (T): CA 63.147 63.147 61.465 1.683 RESID 151 (T): CB 70.199 70.199 70.105 0.094 RESID 151 (T): H 7.918 7.918 8.483 -0.565 RESID 152 (E): N 126.410 126.410 126.285 0.125 RESID 152 (E): CA 55.349 55.349 54.882 0.467 RESID 152 (E): CB 34.084 34.084 33.344 0.740 RESID 152 (E): H 9.248 9.248 9.238 0.010 RESID 153 (N): HA 4.427 4.427 4.409 0.018 RESID 153 (N): C 176.914 176.914 175.383 1.531 RESID 153 (N): CA 53.304 53.304 53.682 -0.378 RESID 153 (N): CB 38.376 38.376 37.916 0.459 RESID 154 (G): N 105.279 105.279 101.371 3.908 RESID 154 (G): C 170.905 170.905 173.693 -2.788 RESID 154 (G): CA 46.791 46.791 45.578 1.213 RESID 154 (G): H 9.426 9.426 8.830 0.596 RESID 155 (E): N 122.830 122.830 121.548 1.282 RESID 155 (E): C 173.770 173.770 175.445 -1.675 RESID 155 (E): CA 55.292 55.292 55.175 0.117 RESID 155 (E): CB 31.208 31.208 32.537 -1.329 RESID 155 (E): H 7.742 7.742 7.943 -0.201 RESID 156 (V): N 127.366 127.366 125.240 2.126 RESID 156 (V): HA 4.357 4.357 4.659 -0.302 RESID 156 (V): C 173.759 173.759 174.559 -0.800 RESID 156 (V): CA 62.607 62.607 61.975 0.632 RESID 156 (V): CB 34.441 34.441 33.582 0.859 RESID 156 (V): H 8.452 8.452 8.995 -0.543 RESID 157 (F): N 125.804 125.804 127.074 -1.270 RESID 157 (F): C 175.407 175.407 173.641 1.766 RESID 157 (F): CA 56.953 56.953 56.295 0.658 RESID 157 (F): CB 42.634 42.634 43.000 -0.366 RESID 157 (F): H 9.672 9.672 9.308 0.364 RESID 158 (L): N 119.140 119.140 126.419 -7.279 RESID 158 (L): C 174.102 174.102 175.331 -1.229 RESID 158 (L): CA 53.165 53.165 53.741 -0.576 RESID 158 (L): CB 46.561 46.561 46.176 0.385 RESID 158 (L): H 7.509 7.509 8.578 -1.069 RESID 159 (M): N 119.471 119.471 120.274 -0.803 RESID 159 (M): HA 4.143 4.143 4.644 -0.501 RESID 159 (M): C 173.915 173.915 174.331 -0.416 RESID 159 (M): CA 54.937 54.937 54.675 0.262 RESID 159 (M): CB 39.588 39.588 37.904 1.684 RESID 160 (G): N 108.581 108.581 109.091 -0.510 RESID 160 (G): C 171.109 171.109 171.404 -0.295 RESID 160 (G): CA 45.663 45.663 44.383 1.280 RESID 160 (G): H 8.259 8.259 8.095 0.164 RESID 161 (L): N 124.573 124.573 122.443 2.130 RESID 161 (L): HA 5.339 5.339 4.343 0.996 RESID 161 (L): C 175.915 175.915 175.585 0.330 RESID 161 (L): CA 55.199 55.199 53.990 1.208 RESID 161 (L): CB 44.401 44.401 42.281 2.120 RESID 161 (L): H 7.557 7.557 7.985 -0.428 RESID 162 (V): N 116.068 116.068 117.848 -1.780 RESID 162 (V): HA 4.872 4.872 4.726 0.146 RESID 162 (V): C 176.196 176.196 175.556 0.640 RESID 162 (V): CA 59.465 59.465 59.012 0.453 RESID 162 (V): CB 38.054 38.054 35.135 2.919 RESID 162 (V): H 8.074 8.074 8.669 -0.595 RESID 163 (T): N 110.506 110.506 111.114 -0.608 RESID 163 (T): HA 4.904 4.904 4.947 -0.043 RESID 163 (T): C 176.154 176.154 176.236 -0.082 RESID 163 (T): CA 61.435 61.435 60.940 0.495 RESID 163 (T): CB 72.267 72.267 71.014 1.253 RESID 163 (T): H 8.404 8.404 9.517 -1.113 RESID 164 (E): N 120.861 120.861 122.586 -1.725 RESID 164 (E): HA 3.834 3.834 4.106 -0.272 RESID 164 (E): C 179.011 179.011 178.821 0.190 RESID 164 (E): CA 61.681 61.681 60.617 1.064 RESID 164 (E): CB 30.191 30.191 28.389 1.802 RESID 164 (E): H 9.096 9.096 9.155 -0.059 RESID 165 (R): N 118.341 118.341 120.446 -2.105 RESID 165 (R): HA 4.021 4.021 3.977 0.044 RESID 165 (R): C 179.511 179.511 178.851 0.660 RESID 165 (R): CA 60.433 60.433 60.121 0.312 RESID 165 (R): CB 31.087 31.087 29.881 1.206 RESID 165 (R): H 8.291 8.291 8.433 -0.142 RESID 166 (E): N 121.042 121.042 119.480 1.562 RESID 166 (E): HA 3.788 3.788 4.021 -0.234 RESID 166 (E): C 177.706 177.706 178.746 -1.040 RESID 166 (E): CA 59.949 59.949 59.338 0.611 RESID 166 (E): CB 31.872 31.872 29.406 2.466 RESID 166 (E): H 7.553 7.553 7.636 -0.083 RESID 167 (A): N 120.640 120.640 123.129 -2.489 RESID 167 (A): HA 3.272 3.272 4.034 -0.762 RESID 167 (A): C 180.024 180.024 179.354 0.670 RESID 167 (A): CA 55.641 55.641 55.779 -0.138 RESID 167 (A): CB 21.064 21.064 18.734 2.330 RESID 167 (A): H 8.259 8.259 8.735 -0.476 RESID 168 (K): N 117.065 117.065 119.210 -2.145 RESID 168 (K): HA 3.973 3.973 4.115 -0.142 RESID 168 (K): C 178.704 178.704 178.589 0.115 RESID 168 (K): CA 59.996 59.996 59.018 0.978 RESID 168 (K): CB 33.356 33.356 32.167 1.189 RESID 168 (K): H 7.535 7.535 8.423 -0.888 RESID 169 (A): N 120.746 120.746 122.219 -1.473 RESID 169 (A): HA 4.188 4.188 4.054 0.134 RESID 169 (A): C 179.694 179.694 179.184 0.510 RESID 169 (A): CA 55.795 55.795 54.983 0.812 RESID 169 (A): CB 19.795 19.795 18.213 1.581 RESID 169 (A): H 7.580 7.580 7.757 -0.177 RESID 170 (A): N 118.980 118.980 121.457 -2.477 RESID 170 (A): HA 3.865 3.865 3.910 -0.045 RESID 170 (A): C 178.507 178.507 179.097 -0.590 RESID 170 (A): CA 56.023 56.023 55.066 0.957 RESID 170 (A): CB 19.204 19.204 18.554 0.650 RESID 170 (A): H 8.769 8.769 8.409 0.360 RESID 171 (A): N 118.298 118.298 120.993 -2.695 RESID 171 (A): HA 3.869 3.869 3.970 -0.101 RESID 171 (A): C 179.203 179.203 179.456 -0.253 RESID 171 (A): CA 56.351 56.351 55.412 0.939 RESID 171 (A): CB 19.188 19.188 18.231 0.957 RESID 171 (A): H 7.925 7.925 8.249 -0.324 RESID 172 (D): N 118.848 118.848 119.749 -0.901 RESID 172 (D): HA 4.239 4.239 4.416 -0.177 RESID 172 (D): C 179.525 179.525 178.652 0.873 RESID 172 (D): CA 58.445 58.445 57.213 1.232 RESID 172 (D): CB 42.059 42.059 40.706 1.353 RESID 172 (D): H 8.117 8.117 8.129 -0.012 RESID 173 (I): N 120.033 120.033 119.858 0.175 RESID 173 (I): HA 3.509 3.509 3.767 -0.258 RESID 173 (I): C 179.201 179.201 178.308 0.893 RESID 173 (I): CA 66.398 66.398 62.888 3.510 RESID 173 (I): CB 39.670 39.670 36.760 2.910 RESID 173 (I): H 8.240 8.240 8.041 0.199 RESID 174 (A): N 120.173 120.173 121.830 -1.657 RESID 174 (A): HA 3.886 3.886 4.044 -0.158 RESID 174 (A): C 177.672 177.672 178.957 -1.285 RESID 174 (A): CA 56.380 56.380 54.980 1.400 RESID 174 (A): CB 20.197 20.197 18.336 1.861 RESID 174 (A): H 8.197 8.197 8.309 -0.112 RESID 175 (S): N 108.010 108.010 112.402 -4.392 RESID 175 (S): C 174.965 174.965 175.655 -0.690 RESID 175 (S): CA 61.762 61.762 60.633 1.129 RESID 175 (S): CB 64.079 64.079 63.722 0.357 RESID 175 (S): H 7.974 7.974 7.734 0.240 RESID 176 (R): N 119.407 119.407 120.580 -1.173 RESID 176 (R): HA 4.356 4.356 4.270 0.086 RESID 176 (R): C 176.356 176.356 176.469 -0.113 RESID 176 (R): CA 57.232 57.232 57.118 0.114 RESID 176 (R): CB 31.991 31.991 31.023 0.968 RESID 176 (R): H 7.106 7.106 7.589 -0.483 RESID 177 (V): N 123.370 123.370 122.546 0.824 RESID 177 (V): HA 3.813 3.813 3.988 -0.175 RESID 177 (V): C 176.045 176.045 175.286 0.759 RESID 177 (V): CA 64.456 64.456 63.440 1.016 RESID 177 (V): CB 32.353 32.353 32.181 0.172 RESID 177 (V): H 7.164 7.164 8.045 -0.881 RESID 178 (S): N 124.502 124.502 123.228 1.274 RESID 178 (S): HA 4.134 4.134 4.713 -0.579 RESID 178 (S): C 174.839 174.839 174.768 0.071 RESID 178 (S): CA 61.111 61.111 57.649 3.462 RESID 178 (S): CB 63.956 63.956 64.615 -0.659 RESID 178 (S): H 8.614 8.614 8.444 0.170 RESID 179 (G): N 113.033 113.033 109.004 4.029 RESID 179 (G): C 174.218 174.218 173.880 0.338 RESID 179 (G): CA 45.624 45.624 44.723 0.901 RESID 179 (G): H 8.641 8.641 8.633 0.008 RESID 180 (V): N 120.308 120.308 117.878 2.430 RESID 180 (V): C 177.308 177.308 175.825 1.483 RESID 180 (V): CA 65.359 65.359 61.557 3.802 RESID 180 (V): CB 33.044 33.044 32.453 0.591 RESID 180 (V): H 7.420 7.420 7.628 -0.208 RESID 181 (K): N 128.378 128.378 125.456 2.922 RESID 181 (K): HA 4.248 4.248 4.360 -0.112 RESID 181 (K): CA 58.138 58.138 56.964 1.174 RESID 181 (K): CB 35.204 35.204 33.709 1.495 RESID 181 (K): H 9.219 9.219 8.941 0.278 RESID 182 (R): N 116.903 116.903 118.635 -1.732 RESID 182 (R): C 172.453 172.453 173.699 -1.246 RESID 182 (R): CA 56.369 56.369 55.827 0.542 RESID 182 (R): CB 34.045 34.045 34.832 -0.787 RESID 182 (R): H 7.368 7.368 7.606 -0.238 RESID 183 (V): N 124.241 124.241 122.805 1.436 RESID 183 (V): HA 4.788 4.788 4.829 -0.041 RESID 183 (V): C 174.415 174.415 175.039 -0.624 RESID 183 (V): CA 61.776 61.776 60.666 1.110 RESID 183 (V): CB 35.232 35.232 33.908 1.324 RESID 183 (V): H 8.585 8.585 8.458 0.127 RESID 184 (T): N 127.394 127.394 122.406 4.988 RESID 184 (T): C 173.659 173.659 173.304 0.355 RESID 184 (T): CA 62.080 62.080 60.796 1.284 RESID 184 (T): CB 70.757 70.757 69.628 1.129 RESID 184 (T): H 9.265 9.265 9.065 0.200 RESID 185 (T): N 116.034 116.034 118.992 -2.958 RESID 185 (T): HA 4.295 4.295 4.191 0.104 RESID 185 (T): C 172.793 172.793 172.810 -0.017 RESID 185 (T): CA 60.672 60.672 60.551 0.121 RESID 185 (T): CB 70.517 70.517 69.913 0.604 RESID 185 (T): H 8.778 8.778 8.312 0.466 RESID 186 (A): N 128.899 128.899 129.109 -0.210 RESID 186 (A): HA 4.511 4.511 4.215 0.296 RESID 186 (A): C 176.369 176.369 176.306 0.063 RESID 186 (A): CA 51.345 51.345 51.275 0.070 RESID 186 (A): CB 18.315 18.315 18.954 -0.639 RESID 186 (A): H 8.417 8.417 8.007 0.410 RESID 187 (F): N 119.217 119.217 124.644 -5.427 RESID 187 (F): HA 4.752 4.752 4.311 0.441 RESID 187 (F): C 175.942 175.942 175.061 0.881 RESID 187 (F): CA 58.675 58.675 57.515 1.160 RESID 187 (F): CB 41.500 41.500 38.543 2.957 RESID 187 (F): H 8.001 8.001 7.590 0.411 RESID 188 (T): N 118.642 118.642 116.390 2.252 RESID 188 (T): HA 4.321 4.321 4.392 -0.071 RESID 188 (T): C 172.658 172.658 172.831 -0.173 RESID 188 (T): CA 62.719 62.719 60.894 1.825 RESID 188 (T): CB 71.311 71.311 71.124 0.187 RESID 188 (T): H 8.827 8.827 7.775 1.052 RESID 189 (F): N 123.641 123.641 124.519 -0.878 RESID 189 (F): HA 5.586 5.586 5.670 -0.084 RESID 189 (F): C 177.333 177.333 176.287 1.046 RESID 189 (F): CA 57.927 57.927 55.365 2.562 RESID 189 (F): CB 40.986 40.986 40.289 0.697 RESID 189 (F): H 8.584 8.584 8.396 0.188 RESID 190 (I): N 123.187 123.187 125.073 -1.886 RESID 190 (I): HA 4.072 4.072 4.141 -0.069 RESID 190 (I): C 175.978 175.978 176.023 -0.045 RESID 190 (I): CA 61.931 61.931 60.718 1.213 RESID 190 (I): CB 40.896 40.896 39.694 1.202 RESID 190 (I): H 8.158 8.158 8.761 -0.603 RESID 191 (K): N 126.625 126.625 128.829 -2.204 RESID 191 (K): HA 4.395 4.395 4.107 0.288 RESID 191 (K): C 176.830 176.830 176.620 0.210 RESID 191 (K): CA 57.262 57.262 57.254 0.008 RESID 191 (K): CB 34.168 34.168 32.633 1.535 RESID 191 (K): H 8.556 8.556 8.760 -0.204 RESID 192 (G): N 110.452 110.452 113.066 -2.614 RESID 192 (G): C 174.485 174.485 174.232 0.253 RESID 192 (G): CA 46.216 46.216 44.342 1.874 RESID 192 (G): H 8.496 8.496 8.491 0.005 RESID 193 (G): N 109.018 109.018 109.758 -0.740 RESID 193 (G): C 174.313 174.313 174.789 -0.476 RESID 193 (G): CA 46.237 46.237 45.229 1.008 RESID 193 (G): H 8.408 8.408 7.835 0.573 RESID 194 (L): N 121.462 121.462 121.725 -0.263 RESID 194 (L): HA 4.305 4.305 4.167 0.138 RESID 194 (L): C 177.477 177.477 175.969 1.508 RESID 194 (L): CA 56.150 56.150 54.489 1.661 RESID 194 (L): CB 43.316 43.316 40.937 2.379 RESID 194 (L): H 8.191 8.191 8.031 0.160 RESID 195 (E): N 121.232 121.232 122.780 -1.548 RESID 195 (E): HA 4.178 4.178 4.189 -0.011 RESID 195 (E): C 176.233 176.233 176.326 -0.093 RESID 195 (E): CA 57.534 57.534 56.209 1.325 RESID 195 (E): CB 31.060 31.060 30.493 0.567 RESID 195 (E): H 8.495 8.495 7.932 0.563 N HA C CA CB H RESID 22 (A): 0.342 -0.291 0.229 1.497 0.891 0.265 RESID 23 (A): -6.489 -0.170 0.765 1.200 2.462 -0.563 RESID 24 (V): 0.244 -0.387 0.551 1.485 0.407 0.428 RESID 25 (V): -1.935 -0.262 -0.121 1.824 1.063 -0.495 RESID 26 (G): 5.109 ----- -0.306 1.352 ----- 0.676 RESID 27 (T): -2.878 -0.186 0.750 0.353 1.270 -0.040 RESID 28 (A): -1.012 -0.065 0.687 1.598 1.037 -0.012 RESID 29 (A): -0.481 -0.078 0.426 1.170 0.807 -0.022 RESID 30 (V): -4.845 -0.202 0.424 2.232 1.225 -0.262 RESID 31 (G): 2.518 ----- -0.693 0.915 ----- 0.240 RESID 32 (T): -1.098 0.027 0.017 0.534 1.731 0.935 RESID 33 (K): -2.487 -0.048 -0.182 1.557 1.369 -0.106 RESID 34 (A): -2.512 -0.230 0.160 1.739 0.856 -0.355 RESID 35 (A): -1.077 -0.050 0.830 1.246 2.567 -0.116 RESID 36 (T): -6.200 -0.227 0.297 0.869 1.784 0.018 RESID 37 (D): -2.606 -0.098 ----- 1.193 0.071 0.024 RESID 38 (P): ----- -0.010 1.355 1.480 0.944 ----- RESID 39 (R): -1.174 -0.290 0.457 2.467 -0.064 0.619 RESID 40 (S): -1.401 0.079 -0.198 0.461 1.027 -0.416 RESID 41 (V): -1.838 0.248 0.768 0.259 1.410 0.423 RESID 42 (G): -2.867 ----- 0.329 1.039 ----- -0.011 RESID 43 (T): -2.392 -0.199 0.338 1.052 1.419 -0.019 RESID 44 (Q): -0.279 -0.206 0.825 0.815 0.131 -0.188 RESID 45 (V): 2.694 0.106 -0.175 -0.078 2.140 0.484 RESID 46 (D): -2.162 -0.360 -0.261 2.207 -1.506 0.229 RESID 47 (D): -4.094 -0.113 -0.309 1.954 1.330 -0.213 RESID 48 (G): -1.379 ----- 0.576 0.881 ----- 0.381 RESID 49 (T): 0.918 -0.139 -0.227 0.261 -0.166 -0.442 RESID 50 (L): 1.418 -0.033 -0.282 0.616 -0.136 -0.216 RESID 51 (E): -2.395 -0.410 -0.454 1.499 0.095 0.027 RESID 52 (V): 0.442 0.094 1.440 0.412 0.933 -0.743 RESID 53 (R): 0.503 0.038 1.927 1.421 2.820 0.295 RESID 54 (V): 3.850 -0.085 -0.024 3.167 1.273 0.654 RESID 55 (N): -0.940 -0.049 1.040 1.648 1.304 0.469 RESID 56 (S): -1.135 -0.005 0.045 0.416 0.776 0.212 RESID 57 (A): 0.005 -0.037 1.380 1.435 1.031 -0.066 RESID 58 (L): 0.726 0.041 0.193 1.443 0.777 -0.009 RESID 59 (S): 0.551 -0.092 -1.197 0.715 1.171 -0.148 RESID 60 (K): -2.957 -0.040 -0.304 -0.205 0.551 -0.248 RESID 61 (D): -0.134 -0.053 -1.491 0.339 2.783 -0.310 RESID 62 (E): -1.531 0.070 0.223 0.256 0.825 0.322 RESID 63 (Q): 0.899 0.042 -0.127 1.844 1.856 -0.657 RESID 64 (I): 1.101 -0.435 0.689 2.990 0.122 1.004 RESID 65 (K): 0.325 -0.522 0.863 1.683 0.293 0.347 RESID 66 (K): -6.188 0.079 0.481 0.232 2.483 -0.803 RESID 67 (E): -2.424 0.108 0.293 1.649 2.389 0.551 RESID 68 (A): -2.948 0.390 -0.803 0.079 1.176 0.708 RESID 69 (R): 1.748 -0.402 -1.131 1.483 1.643 -0.325 RESID 70 (I): 0.946 0.058 -0.298 0.121 0.779 -0.295 RESID 71 (N): 2.430 0.083 -1.046 1.076 0.523 0.158 RESID 72 (V): -4.639 0.223 0.396 1.187 2.562 -0.326 RESID 73 (T): -0.978 -0.133 -1.080 0.562 1.975 -0.426 RESID 74 (A): -0.078 0.547 0.656 0.299 2.704 0.845 RESID 75 (Y): -2.963 -0.145 -0.059 1.912 0.009 -0.027 RESID 76 (Q): 7.765 -0.232 1.156 -1.098 -0.617 0.821 RESID 77 (G): 1.839 ----- 0.156 1.777 ----- 1.666 RESID 78 (K): 0.999 0.083 1.382 2.018 -1.436 0.521 RESID 79 (V): 2.228 -0.650 -0.599 3.125 -0.235 0.631 RESID 80 (L): 2.130 -0.624 0.148 1.545 -0.888 0.257 RESID 81 (L): -0.555 -0.682 -1.232 0.599 -0.286 -0.907 RESID 82 (V): -2.489 -1.420 -1.631 -0.207 0.173 -0.476 RESID 83 (G): -1.274 ----- 3.111 -1.586 ----- 1.413 RESID 84 (Q): 5.350 ----- 0.505 1.966 0.989 0.076 RESID 85 (S): -4.627 ----- ----- 7.779 3.186 0.146 RESID 86 (P): ----- 0.043 -0.078 0.627 1.269 ----- RESID 87 (N): -2.547 0.031 0.279 1.688 1.750 -0.496 RESID 88 (A): 1.282 -0.147 0.740 0.707 1.069 0.299 RESID 89 (E): 1.770 -0.002 0.797 1.662 0.989 -0.403 RESID 90 (L): -1.214 -0.074 -0.685 1.147 -0.226 0.445 RESID 91 (S): -2.067 -0.197 -0.783 -0.320 0.757 -0.595 RESID 92 (A): -2.979 -0.123 1.840 0.858 0.488 -0.590 RESID 93 (R): 1.031 0.024 -0.179 1.278 1.392 -0.140 RESID 94 (A): -0.708 -0.192 -0.549 0.729 1.048 0.106 RESID 95 (K): -2.373 -0.198 -1.647 1.359 0.938 -0.223 RESID 96 (Q): 0.794 -0.090 0.624 1.259 0.604 0.018 RESID 97 (I): 1.094 ----- 1.579 3.774 2.698 0.255 RESID 98 (A): -0.170 -0.166 -1.410 1.567 1.078 -0.003 RESID 99 (M): -3.274 -0.571 -0.931 1.574 0.724 ----- RESID 100 (G): -4.840 ----- 0.437 0.496 ----- -0.528 RESID 101 (V): 0.995 -0.387 1.649 1.605 -0.323 -0.872 RESID 102 (D): 3.517 -0.475 -0.249 3.114 -0.632 -0.152 RESID 103 (G): 7.048 ----- -0.097 0.369 ----- 0.192 RESID 104 (A): -1.154 0.057 -1.226 -0.067 0.298 -0.176 RESID 105 (N): 1.283 0.143 1.354 0.958 1.185 0.291 RESID 106 (E): 0.779 0.483 0.325 1.523 3.079 -0.425 RESID 107 (V): 0.136 ----- 0.426 1.337 1.941 0.585 RESID 108 (Y): 1.867 ----- 0.122 0.885 -0.364 0.835 RESID 109 (N): -0.191 -0.754 0.314 1.324 -1.865 0.117 RESID 110 (E): 1.669 ----- 0.464 0.546 -2.020 -0.546 RESID 111 (I): -4.182 -1.306 0.407 5.283 -0.064 -1.243 RESID 112 (R): 2.092 ----- 0.045 -3.104 2.323 -0.366 RESID 113 (Q): 1.922 0.480 2.052 0.930 -1.357 1.153 RESID 114 (G): 4.946 ----- -1.690 0.683 ----- 0.034 RESID 115 (Q): -3.179 -0.156 ----- 0.232 0.043 -0.452 RESID 116 (P): ----- ----- 0.554 1.806 1.147 ----- RESID 117 (I): -3.255 0.285 -0.409 -0.110 0.873 -0.994 RESID 118 (G): 1.716 ----- 0.417 0.379 ----- 0.402 RESID 119 (L): -2.512 -0.112 1.753 1.212 1.127 -0.082 RESID 120 (G): 1.396 ----- 1.187 0.771 ----- 0.367 RESID 121 (E): 1.802 -0.027 0.148 1.697 1.762 -0.553 RESID 122 (A): -1.160 0.146 0.997 1.065 0.731 0.803 RESID 123 (S): 0.376 0.188 0.487 0.279 0.472 0.131 RESID 124 (N): 2.917 -0.078 -0.083 1.801 0.748 -0.397 RESID 125 (D): 0.217 0.031 0.059 0.970 0.141 -0.342 RESID 126 (T): -0.822 -0.051 0.566 0.287 1.120 -0.273 RESID 127 (W): 1.315 0.064 0.782 2.081 0.123 0.345 RESID 128 (I): 0.633 0.173 -0.184 1.765 0.530 0.099 RESID 129 (T): 1.971 -0.500 -0.779 0.804 0.745 0.107 RESID 130 (T): -0.792 -0.127 0.582 0.549 0.882 0.446 RESID 131 (K): 2.606 -0.020 0.553 0.454 1.068 0.573 RESID 132 (V): 3.844 -0.325 0.430 2.927 1.507 1.221 RESID 133 (R): -2.993 -0.183 0.703 1.868 1.314 0.467 RESID 134 (S): -3.127 0.158 -0.178 0.812 0.703 -0.428 RESID 135 (Q): 0.605 -0.014 0.276 0.555 1.147 -0.041 RESID 136 (L): -2.088 ----- -0.540 0.875 0.169 0.633 RESID 137 (L): 2.257 0.080 0.145 1.198 1.603 -0.479 RESID 138 (T): -1.075 0.140 -0.736 -0.117 1.407 -0.103 RESID 139 (S): -3.466 0.067 0.991 -0.336 1.606 -0.290 RESID 140 (D): -0.739 0.265 -0.743 -0.504 0.285 0.103 RESID 141 (L): 2.428 -0.130 0.214 1.609 2.869 0.393 RESID 142 (V): -3.917 0.088 0.316 1.828 0.637 -0.274 RESID 143 (K): 0.323 ----- -0.169 3.089 -0.295 -0.474 RESID 144 (S): -1.286 ----- 0.378 0.730 0.808 -0.454 RESID 145 (S): 2.217 -0.132 0.297 2.443 1.452 -0.054 RESID 146 (N): 0.001 0.151 -0.873 -0.571 -0.191 0.708 RESID 147 (V): -1.933 0.043 -0.170 1.993 1.678 0.172 RESID 148 (K): 0.073 0.083 -0.507 1.774 2.298 -0.069 RESID 149 (V): 0.089 -0.398 -0.648 1.160 1.593 -0.186 RESID 150 (T): -0.679 -0.208 -1.767 1.610 0.759 -0.539 RESID 151 (T): -1.557 0.336 0.786 1.683 0.094 -0.565 RESID 152 (E): 0.125 ----- ----- 0.467 0.740 0.010 RESID 153 (N): ----- 0.018 1.531 -0.378 0.459 ----- RESID 154 (G): 3.908 ----- -2.788 1.213 ----- 0.596 RESID 155 (E): 1.282 ----- -1.675 0.117 -1.329 -0.201 RESID 156 (V): 2.126 -0.302 -0.800 0.632 0.859 -0.543 RESID 157 (F): -1.270 ----- 1.766 0.658 -0.366 0.364 RESID 158 (L): -7.279 ----- -1.229 -0.576 0.385 -1.069 RESID 159 (M): -0.803 -0.501 -0.416 0.262 1.684 ----- RESID 160 (G): -0.510 ----- -0.295 1.280 ----- 0.164 RESID 161 (L): 2.130 0.996 0.330 1.208 2.120 -0.428 RESID 162 (V): -1.780 0.146 0.640 0.453 2.919 -0.595 RESID 163 (T): -0.608 -0.043 -0.082 0.495 1.253 -1.113 RESID 164 (E): -1.725 -0.272 0.190 1.064 1.802 -0.059 RESID 165 (R): -2.105 0.044 0.660 0.312 1.206 -0.142 RESID 166 (E): 1.562 -0.234 -1.040 0.611 2.466 -0.083 RESID 167 (A): -2.489 -0.762 0.670 -0.138 2.330 -0.476 RESID 168 (K): -2.145 -0.142 0.115 0.978 1.189 -0.888 RESID 169 (A): -1.473 0.134 0.510 0.812 1.581 -0.177 RESID 170 (A): -2.477 -0.045 -0.590 0.957 0.650 0.360 RESID 171 (A): -2.695 -0.101 -0.253 0.939 0.957 -0.324 RESID 172 (D): -0.901 -0.177 0.873 1.232 1.353 -0.012 RESID 173 (I): 0.175 -0.258 0.893 3.510 2.910 0.199 RESID 174 (A): -1.657 -0.158 -1.285 1.400 1.861 -0.112 RESID 175 (S): -4.392 ----- -0.690 1.129 0.357 0.240 RESID 176 (R): -1.173 0.086 -0.113 0.114 0.968 -0.483 RESID 177 (V): 0.824 -0.175 0.759 1.016 0.172 -0.881 RESID 178 (S): 1.274 -0.579 0.071 3.462 -0.659 0.170 RESID 179 (G): 4.029 ----- 0.338 0.901 ----- 0.008 RESID 180 (V): 2.430 ----- 1.483 3.802 0.591 -0.208 RESID 181 (K): 2.922 -0.112 ----- 1.174 1.495 0.278 RESID 182 (R): -1.732 ----- -1.246 0.542 -0.787 -0.238 RESID 183 (V): 1.436 -0.041 -0.624 1.110 1.324 0.127 RESID 184 (T): 4.988 ----- 0.355 1.284 1.129 0.200 RESID 185 (T): -2.958 0.104 -0.017 0.121 0.604 0.466 RESID 186 (A): -0.210 0.296 0.063 0.070 -0.639 0.410 RESID 187 (F): -5.427 0.441 0.881 1.160 2.957 0.411 RESID 188 (T): 2.252 -0.071 -0.173 1.825 0.187 1.052 RESID 189 (F): -0.878 -0.084 1.046 2.562 0.697 0.188 RESID 190 (I): -1.886 -0.069 -0.045 1.213 1.202 -0.603 RESID 191 (K): -2.204 0.288 0.210 0.008 1.535 -0.204 RESID 192 (G): -2.614 ----- 0.253 1.874 ----- 0.005 RESID 193 (G): -0.740 ----- -0.476 1.008 ----- 0.573 RESID 194 (L): -0.263 0.138 1.508 1.661 2.379 0.160 RESID 195 (E): -1.548 -0.011 -0.093 1.325 0.567 0.563 DATA CS_STAT_INFO N RMS: 2.541 ppm Count: 171 Average Difference: 0.403 +/- 2.516 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 172 Average Difference: 0.046 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.861 ppm Count: 170 Average Difference: -0.125 +/- 0.855 ppm DATA CS_STAT_INFO CA RMS: 1.587 ppm Count: 175 Average Difference: -1.133 +/- 1.114 ppm DATA CS_STAT_INFO CB RMS: 1.381 ppm Count: 159 Average Difference: -0.940 +/- 1.015 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 169 Average Difference: -0.010 +/- 0.497 ppm